REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qdz_1_A DATA FIRST_RESID 3 DATA SEQUENCE QLLPGARDLN RIDDRQRKEQ LQRDIERAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE ATSGHTVTVH AVDLDFGVEG RLFDPAPLVQ DYLNRPLDNE QLFLLVKALS DATA SEQUENCE AALYDRGYAT SIVTFVPPGV VDGVLKLKVE WGRIKGWLID GKPLEGTRDR DATA SEQUENCE MMVFSAMPGW QDKVLNVFDI DQAIYNINNG GKTGNITIVP ADEYGYSYLD DATA SEQUENCE LQLQRRALPR VSLGMDNSGP GTPENGRYKY NASVTANDLL GLNDTLGLYI DATA SEQUENCE GNRYYRDAGH DAERNYDLMY SVPLGRTRLD LQTGYSTYRN LLKTRYGQYQ DATA SEQUENCE SAGNSRSFGL KATRLLYRDT RSQFSVYGGL KLRQNKNYLA GTRLDVSSKH DATA SEQUENCE YSDVTVGMQY STQRGANAYF GDLSFTRGVG VXXXXXXXXX XXXXXGNVSR DATA SEQUENCE FNGSLAWTRY MALAGQPIQW ASQLGFQYSR QQLLNSYQIT VGDEYTVRGY DATA SEQUENCE NLRTSQSGDS GVYLSNTLTV PVQFSLLGKQ ASVAPFVGAD VGALKSNHPD DATA SEQUENCE ARTIRMAGLA AGVRFDLPYA RMSFTYSKPV GAQPGGAPRA PVWLYINAGL DATA SEQUENCE SF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 3 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 3 Q CB 0.000 28.723 28.738 -0.026 0.000 1.108 4 L N -0.382 120.820 121.223 -0.034 0.000 2.068 4 L HA 0.431 4.853 4.340 0.137 0.000 0.204 4 L C 1.084 177.893 176.870 -0.101 0.000 1.076 4 L CA 1.248 56.067 54.840 -0.035 0.000 0.753 4 L CB -0.060 42.013 42.059 0.023 0.000 0.910 4 L HN 0.238 nan 8.230 nan 0.000 0.439 5 L N -0.415 120.681 121.223 -0.213 0.000 3.088 5 L HA 0.335 4.758 4.340 0.137 0.000 0.337 5 L C -2.265 174.162 176.870 -0.739 0.000 1.293 5 L CA -0.324 54.255 54.840 -0.435 0.000 0.784 5 L CB 0.890 42.674 42.059 -0.459 0.000 1.215 5 L HN -0.031 nan 8.230 nan 0.000 0.581 6 P HA 0.108 nan 4.420 nan 0.000 0.238 6 P C 1.350 178.529 177.300 -0.202 0.000 1.714 6 P CA 0.307 63.260 63.100 -0.245 0.000 0.908 6 P CB 0.006 31.649 31.700 -0.095 0.000 1.893 7 G N 0.321 108.974 108.800 -0.246 0.000 3.026 7 G HA2 0.032 4.075 3.960 0.137 0.000 0.208 7 G HA3 0.032 4.075 3.960 0.137 0.000 0.208 7 G C 1.333 176.139 174.900 -0.158 0.000 1.169 7 G CA 0.424 45.421 45.100 -0.172 0.000 0.788 7 G HN 0.354 nan 8.290 nan 0.000 0.533 8 A N 0.956 123.670 122.820 -0.176 0.000 1.969 8 A HA 0.053 4.456 4.320 0.137 0.000 0.218 8 A C 2.299 179.826 177.584 -0.094 0.000 1.169 8 A CA 0.987 52.954 52.037 -0.117 0.000 0.635 8 A CB -0.272 18.684 19.000 -0.073 0.000 0.810 8 A HN 0.333 nan 8.150 nan 0.000 0.445 9 R N -0.451 119.991 120.500 -0.097 0.000 2.241 9 R HA -0.118 4.305 4.340 0.137 0.000 0.224 9 R C 0.654 176.897 176.300 -0.095 0.000 1.101 9 R CA 1.410 57.456 56.100 -0.090 0.000 0.995 9 R CB -0.124 30.119 30.300 -0.096 0.000 0.870 9 R HN 0.459 nan 8.270 nan 0.000 0.463 10 D N -0.708 119.632 120.400 -0.100 0.000 2.366 10 D HA 0.036 4.758 4.640 0.137 0.000 0.205 10 D C 1.490 177.732 176.300 -0.096 0.000 1.022 10 D CA 0.401 54.341 54.000 -0.100 0.000 0.868 10 D CB 0.292 41.035 40.800 -0.096 0.000 0.953 10 D HN 0.114 nan 8.370 nan 0.000 0.514 11 L N 0.356 121.522 121.223 -0.094 0.000 2.044 11 L HA -0.101 4.321 4.340 0.137 0.000 0.205 11 L C 2.132 178.948 176.870 -0.089 0.000 1.075 11 L CA 0.674 55.459 54.840 -0.091 0.000 0.747 11 L CB -0.516 41.489 42.059 -0.091 0.000 0.903 11 L HN 0.009 nan 8.230 nan 0.000 0.435 12 N N 0.414 119.064 118.700 -0.083 0.000 2.064 12 N HA -0.279 4.543 4.740 0.137 0.000 0.200 12 N C 1.994 177.452 175.510 -0.086 0.000 1.028 12 N CA 1.826 54.830 53.050 -0.077 0.000 0.880 12 N CB -0.220 38.224 38.487 -0.071 0.000 1.062 12 N HN 0.150 nan 8.380 nan 0.000 0.454 13 R N 1.097 121.539 120.500 -0.097 0.000 2.075 13 R HA -0.072 4.350 4.340 0.137 0.000 0.230 13 R C 2.414 178.646 176.300 -0.114 0.000 1.140 13 R CA 1.434 57.467 56.100 -0.111 0.000 0.928 13 R CB -1.233 28.988 30.300 -0.132 0.000 0.834 13 R HN 0.474 nan 8.270 nan 0.000 0.429 14 I N -0.203 120.299 120.570 -0.113 0.000 2.185 14 I HA -0.276 3.976 4.170 0.137 0.000 0.246 14 I C 1.416 177.459 176.117 -0.124 0.000 1.088 14 I CA 2.050 63.281 61.300 -0.115 0.000 1.347 14 I CB -0.680 37.261 38.000 -0.099 0.000 1.041 14 I HN 0.061 nan 8.210 nan 0.000 0.415 15 D N 1.398 121.725 120.400 -0.122 0.000 2.157 15 D HA -0.216 4.506 4.640 0.137 0.000 0.197 15 D C 1.840 178.066 176.300 -0.123 0.000 0.995 15 D CA 2.191 56.110 54.000 -0.135 0.000 0.860 15 D CB -0.686 40.049 40.800 -0.109 0.000 1.016 15 D HN 0.487 nan 8.370 nan 0.000 0.452 16 D N -0.397 119.944 120.400 -0.099 0.000 2.242 16 D HA -0.210 4.512 4.640 0.137 0.000 0.190 16 D C 2.204 178.447 176.300 -0.095 0.000 1.012 16 D CA 1.440 55.389 54.000 -0.086 0.000 0.875 16 D CB 0.049 40.805 40.800 -0.074 0.000 0.922 16 D HN 0.163 nan 8.370 nan 0.000 0.448 17 R N -0.106 120.329 120.500 -0.108 0.000 2.055 17 R HA -0.047 4.375 4.340 0.137 0.000 0.228 17 R C 2.441 178.666 176.300 -0.125 0.000 1.143 17 R CA 0.919 56.951 56.100 -0.113 0.000 0.945 17 R CB -0.503 29.721 30.300 -0.126 0.000 0.841 17 R HN 0.282 nan 8.270 nan 0.000 0.429 18 Q N 0.446 120.164 119.800 -0.136 0.000 2.268 18 Q HA -0.192 4.230 4.340 0.137 0.000 0.210 18 Q C 2.139 178.052 176.000 -0.146 0.000 0.988 18 Q CA 1.519 57.234 55.803 -0.146 0.000 0.883 18 Q CB -0.032 28.610 28.738 -0.161 0.000 0.911 18 Q HN 0.247 nan 8.270 nan 0.000 0.430 19 R N 0.005 120.422 120.500 -0.138 0.000 2.066 19 R HA -0.087 4.335 4.340 0.137 0.000 0.232 19 R C 2.171 178.403 176.300 -0.113 0.000 1.131 19 R CA 1.197 57.225 56.100 -0.120 0.000 0.955 19 R CB -0.071 30.166 30.300 -0.105 0.000 0.851 19 R HN 0.027 nan 8.270 nan 0.000 0.432 20 K N 0.633 120.966 120.400 -0.113 0.000 2.365 20 K HA -0.098 4.305 4.320 0.137 0.000 0.199 20 K C 1.120 177.608 176.600 -0.186 0.000 1.045 20 K CA 0.921 57.136 56.287 -0.121 0.000 0.962 20 K CB 0.344 32.794 32.500 -0.082 0.000 0.759 20 K HN 0.108 nan 8.250 nan 0.000 0.469 21 E N 0.766 120.862 120.200 -0.172 0.000 2.158 21 E HA -0.144 4.289 4.350 0.137 0.000 0.191 21 E C 1.906 178.404 176.600 -0.171 0.000 0.982 21 E CA 0.902 57.187 56.400 -0.191 0.000 0.823 21 E CB -0.001 29.597 29.700 -0.170 0.000 0.766 21 E HN 0.463 nan 8.360 nan 0.000 0.468 22 Q N 0.464 120.183 119.800 -0.136 0.000 2.079 22 Q HA -0.021 4.402 4.340 0.137 0.000 0.200 22 Q C 2.467 178.405 176.000 -0.103 0.000 0.974 22 Q CA 0.712 56.453 55.803 -0.104 0.000 0.840 22 Q CB -0.041 28.649 28.738 -0.081 0.000 0.898 22 Q HN 0.228 nan 8.270 nan 0.000 0.430 23 L N 0.434 121.587 121.223 -0.117 0.000 1.989 23 L HA -0.283 4.139 4.340 0.137 0.000 0.211 23 L C 2.424 179.202 176.870 -0.153 0.000 1.071 23 L CA 1.590 56.373 54.840 -0.095 0.000 0.749 23 L CB -0.533 41.483 42.059 -0.072 0.000 0.890 23 L HN 0.314 nan 8.230 nan 0.000 0.431 24 Q N -0.224 119.364 119.800 -0.354 0.000 1.948 24 Q HA -0.239 4.183 4.340 0.137 0.000 0.205 24 Q C 2.558 178.426 176.000 -0.220 0.000 0.992 24 Q CA 3.028 58.537 55.803 -0.490 0.000 0.849 24 Q CB -0.563 27.810 28.738 -0.609 0.000 0.918 24 Q HN 0.421 nan 8.270 nan 0.000 0.421 25 R N 0.479 120.870 120.500 -0.182 0.000 2.153 25 R HA -0.248 4.175 4.340 0.137 0.000 0.252 25 R C 1.874 178.142 176.300 -0.052 0.000 1.158 25 R CA 2.746 58.777 56.100 -0.115 0.000 0.975 25 R CB -2.413 27.820 30.300 -0.111 0.000 0.871 25 R HN 0.721 nan 8.270 nan 0.000 0.450 26 D N -0.500 119.883 120.400 -0.028 0.000 2.103 26 D HA 0.197 4.919 4.640 0.137 0.000 0.199 26 D C 2.364 178.714 176.300 0.083 0.000 0.978 26 D CA 2.596 56.629 54.000 0.055 0.000 0.829 26 D CB -0.597 40.247 40.800 0.073 0.000 0.981 26 D HN 0.804 nan 8.370 nan 0.000 0.464 27 I N 0.744 121.350 120.570 0.061 0.000 2.439 27 I HA 0.343 4.596 4.170 0.137 0.000 0.251 27 I C 2.658 178.817 176.117 0.070 0.000 1.139 27 I CA 2.406 63.770 61.300 0.106 0.000 1.438 27 I CB -1.568 36.583 38.000 0.252 0.000 1.085 27 I HN 0.609 nan 8.210 nan 0.000 0.427 28 E N 0.860 121.079 120.200 0.033 0.000 2.076 28 E HA 0.234 4.667 4.350 0.137 0.000 0.190 28 E C 1.879 178.477 176.600 -0.003 0.000 0.979 28 E CA 1.004 57.413 56.400 0.017 0.000 0.807 28 E CB -0.611 29.074 29.700 -0.024 0.000 0.761 28 E HN 1.165 nan 8.360 nan 0.000 0.454 29 R N 0.292 120.787 120.500 -0.008 0.000 2.247 29 R HA 0.821 5.244 4.340 0.137 0.000 0.329 29 R C 0.221 176.529 176.300 0.013 0.000 1.014 29 R CA 0.131 56.227 56.100 -0.006 0.000 0.907 29 R CB 0.053 30.341 30.300 -0.020 0.000 1.146 29 R HN 0.842 nan 8.270 nan 0.000 0.499 54 T N 0.307 114.891 114.554 0.049 0.000 2.867 54 T HA 0.688 5.121 4.350 0.137 0.000 0.282 54 T C 0.735 175.516 174.700 0.134 0.000 1.000 54 T CA 0.631 62.782 62.100 0.086 0.000 1.042 54 T CB 1.538 70.446 68.868 0.068 0.000 0.973 54 T HN 1.207 nan 8.240 nan 0.000 0.465 55 S N 2.374 118.125 115.700 0.085 0.000 3.186 55 S HA 0.595 5.148 4.470 0.137 0.000 0.253 55 S C 0.646 174.904 174.600 -0.571 0.000 1.071 55 S CA 0.754 58.900 58.200 -0.090 0.000 0.796 55 S CB -0.386 62.654 63.200 -0.267 0.000 0.818 55 S HN 1.800 nan 8.310 nan 0.000 0.498 56 G N 1.718 110.276 108.800 -0.404 0.000 3.055 56 G HA2 0.059 4.101 3.960 0.137 0.000 0.686 56 G HA3 0.059 4.101 3.960 0.137 0.000 0.686 56 G C -1.193 173.387 174.900 -0.533 0.000 1.087 56 G CA -0.530 44.310 45.100 -0.433 0.000 0.779 56 G HN 0.553 nan 8.290 nan 0.000 0.599 57 H N 1.313 120.308 119.070 -0.125 0.000 3.224 57 H HA 0.447 5.085 4.556 0.137 0.000 0.331 57 H C 0.751 176.048 175.328 -0.052 0.000 1.002 57 H CA 0.539 56.541 56.048 -0.076 0.000 1.473 57 H CB 1.584 31.311 29.762 -0.059 0.000 1.830 57 H HN 1.205 nan 8.280 nan 0.000 0.485 58 T N 1.059 115.647 114.554 0.057 0.000 5.658 58 T HA -0.141 4.291 4.350 0.137 0.000 0.271 58 T C 0.165 174.873 174.700 0.014 0.000 2.170 58 T CA 0.979 63.102 62.100 0.038 0.000 3.657 58 T CB -1.523 67.373 68.868 0.046 0.000 0.929 58 T HN 0.316 nan 8.240 nan 0.000 1.134 59 V N 1.573 121.484 119.914 -0.005 0.000 2.409 59 V HA 0.549 4.752 4.120 0.137 0.000 0.291 59 V C 1.714 177.789 176.094 -0.033 0.000 1.020 59 V CA -0.061 62.231 62.300 -0.013 0.000 0.848 59 V CB 1.447 33.265 31.823 -0.010 0.000 0.990 59 V HN 0.472 nan 8.190 nan 0.000 0.430 60 T N 3.928 118.470 114.554 -0.020 0.000 2.685 60 T HA -0.108 4.325 4.350 0.137 0.000 0.268 60 T C 0.644 175.312 174.700 -0.052 0.000 1.034 60 T CA 2.487 64.574 62.100 -0.022 0.000 1.149 60 T CB -0.011 68.852 68.868 -0.009 0.000 0.860 60 T HN 0.755 nan 8.240 nan 0.000 0.449 61 V N -2.329 117.550 119.914 -0.059 0.000 3.164 61 V HA 0.422 4.624 4.120 0.137 0.000 0.312 61 V C -0.289 175.771 176.094 -0.056 0.000 1.612 61 V CA -1.373 60.866 62.300 -0.102 0.000 0.978 61 V CB 0.834 32.629 31.823 -0.047 0.000 1.015 61 V HN 0.202 nan 8.190 nan 0.000 0.484 62 H N 0.231 119.278 119.070 -0.039 0.000 2.660 62 H HA 0.816 5.454 4.556 0.137 0.000 0.374 62 H C 0.032 175.359 175.328 -0.002 0.000 1.291 62 H CA 0.898 56.934 56.048 -0.021 0.000 1.437 62 H CB 1.511 31.266 29.762 -0.011 0.000 1.509 62 H HN 1.118 nan 8.280 nan 0.000 0.614 63 A N 1.247 124.221 122.820 0.258 0.000 2.586 63 A HA 0.486 4.888 4.320 0.137 0.000 0.290 63 A C -1.454 176.183 177.584 0.089 0.000 1.086 63 A CA -0.528 51.587 52.037 0.130 0.000 0.665 63 A CB 1.086 20.134 19.000 0.081 0.000 1.279 63 A HN 0.397 nan 8.150 nan 0.000 0.423 64 V N 1.889 121.811 119.914 0.014 0.000 2.487 64 V HA 0.497 4.699 4.120 0.137 0.000 0.298 64 V C -1.219 174.866 176.094 -0.015 0.000 1.028 64 V CA -0.172 62.111 62.300 -0.027 0.000 0.860 64 V CB 1.627 33.391 31.823 -0.099 0.000 0.991 64 V HN 1.043 nan 8.190 nan 0.000 0.427 65 D N 4.825 125.214 120.400 -0.019 0.000 2.217 65 D HA 0.506 5.228 4.640 0.137 0.000 0.243 65 D C -0.650 175.605 176.300 -0.075 0.000 1.054 65 D CA -0.459 53.533 54.000 -0.014 0.000 0.838 65 D CB 1.784 42.589 40.800 0.007 0.000 1.162 65 D HN 0.359 nan 8.370 nan 0.000 0.472 66 L N 1.965 123.142 121.223 -0.078 0.000 2.313 66 L HA 0.354 4.776 4.340 0.137 0.000 0.283 66 L C -1.040 175.667 176.870 -0.273 0.000 1.013 66 L CA -0.787 53.898 54.840 -0.259 0.000 0.816 66 L CB 1.733 43.576 42.059 -0.360 0.000 1.236 66 L HN 0.611 nan 8.230 nan 0.000 0.419 67 D N 4.749 124.946 120.400 -0.340 0.000 2.443 67 D HA 0.193 4.916 4.640 0.137 0.000 0.221 67 D C -0.779 175.399 176.300 -0.202 0.000 1.097 67 D CA -0.255 53.654 54.000 -0.152 0.000 0.865 67 D CB 0.327 41.078 40.800 -0.082 0.000 1.034 67 D HN 0.126 nan 8.370 nan 0.000 0.511 68 F N 2.219 122.236 119.950 0.113 0.000 2.567 68 F HA 0.306 4.915 4.527 0.136 0.000 0.352 68 F C 1.879 177.872 175.800 0.323 0.000 1.229 68 F CA -0.902 57.268 58.000 0.283 0.000 1.228 68 F CB 0.644 39.838 39.000 0.322 0.000 1.568 68 F HN 0.445 nan 8.300 nan 0.000 0.634 69 G N 1.410 110.495 108.800 0.476 0.000 2.382 69 G HA2 0.001 4.044 3.960 0.137 0.000 0.285 69 G HA3 0.001 4.044 3.960 0.137 0.000 0.285 69 G C 1.205 176.244 174.900 0.231 0.000 0.597 69 G CA 0.770 46.062 45.100 0.320 0.000 2.088 69 G HN 0.764 nan 8.290 nan 0.000 0.541 70 V N -0.247 119.784 119.914 0.194 0.000 1.622 70 V HA -0.260 3.943 4.120 0.137 0.000 0.058 70 V C 1.465 177.588 176.094 0.047 0.000 1.153 70 V CA 2.255 64.618 62.300 0.105 0.000 1.954 70 V CB -1.154 30.714 31.823 0.074 0.000 1.657 70 V HN 0.907 nan 8.190 nan 0.000 0.864 71 E N 1.377 121.583 120.200 0.010 0.000 2.188 71 E HA 0.301 4.733 4.350 0.137 0.000 0.243 71 E C 1.433 178.006 176.600 -0.045 0.000 1.269 71 E CA 0.782 57.090 56.400 -0.154 0.000 0.979 71 E CB -0.403 28.961 29.700 -0.560 0.000 1.076 71 E HN 0.828 nan 8.360 nan 0.000 0.452 72 G N 4.357 113.139 108.800 -0.029 0.000 3.940 72 G HA2 -0.364 3.679 3.960 0.137 0.000 0.325 72 G HA3 -0.364 3.679 3.960 0.137 0.000 0.325 72 G C 0.364 175.258 174.900 -0.010 0.000 0.815 72 G CA 1.195 46.289 45.100 -0.011 0.000 0.602 72 G HN 0.451 nan 8.290 nan 0.000 0.762 73 R N -1.323 119.186 120.500 0.016 0.000 2.575 73 R HA 0.560 4.982 4.340 0.137 0.000 0.293 73 R C -0.334 175.889 176.300 -0.128 0.000 0.983 73 R CA -0.827 55.248 56.100 -0.040 0.000 0.887 73 R CB 1.636 31.959 30.300 0.038 0.000 1.184 73 R HN 0.115 nan 8.270 nan 0.000 0.445 74 L N 3.591 124.658 121.223 -0.261 0.000 2.326 74 L HA 0.296 4.719 4.340 0.137 0.000 0.278 74 L C -0.097 176.430 176.870 -0.571 0.000 1.092 74 L CA 0.117 54.588 54.840 -0.616 0.000 0.810 74 L CB 0.743 42.631 42.059 -0.285 0.000 1.153 74 L HN 0.672 nan 8.230 nan 0.000 0.439 75 F N 1.367 120.696 119.950 -1.035 0.000 2.414 75 F HA 0.065 4.674 4.527 0.138 0.000 0.255 75 F C 1.373 177.079 175.800 -0.158 0.000 1.032 75 F CA 0.226 57.970 58.000 -0.427 0.000 1.049 75 F CB 0.186 39.063 39.000 -0.204 0.000 1.140 75 F HN 0.570 nan 8.300 nan 0.000 0.643 76 D N 0.991 121.544 120.400 0.254 0.000 2.376 76 D HA 0.157 4.879 4.640 0.137 0.000 0.268 76 D C -2.140 174.228 176.300 0.115 0.000 1.252 76 D CA -0.965 53.139 54.000 0.173 0.000 1.041 76 D CB -0.683 40.263 40.800 0.243 0.000 1.109 76 D HN 0.079 nan 8.370 nan 0.000 0.552 77 P HA 0.397 nan 4.420 nan 0.000 0.224 77 P C -0.402 176.989 177.300 0.150 0.000 1.161 77 P CA 1.021 64.196 63.100 0.125 0.000 0.760 77 P CB 0.594 32.337 31.700 0.071 0.000 1.353 78 A N -2.444 120.437 122.820 0.102 0.000 2.359 78 A HA 0.162 4.564 4.320 0.137 0.000 0.221 78 A C -1.856 175.768 177.584 0.068 0.000 2.850 78 A CA -0.092 51.993 52.037 0.081 0.000 1.649 78 A CB -1.590 17.451 19.000 0.069 0.000 0.269 78 A HN 0.170 nan 8.150 nan 0.000 0.616 79 P HA -0.137 nan 4.420 nan 0.000 0.226 79 P C 1.530 178.875 177.300 0.076 0.000 1.146 79 P CA 0.730 63.867 63.100 0.061 0.000 0.773 79 P CB 0.003 31.734 31.700 0.051 0.000 0.772 80 L N -0.602 120.673 121.223 0.086 0.000 2.042 80 L HA -0.142 4.280 4.340 0.137 0.000 0.210 80 L C 2.184 179.155 176.870 0.168 0.000 1.076 80 L CA 1.470 56.376 54.840 0.110 0.000 0.749 80 L CB -0.687 41.424 42.059 0.086 0.000 0.893 80 L HN -0.161 nan 8.230 nan 0.000 0.432 81 V N -0.813 119.176 119.914 0.125 0.000 3.633 81 V HA -0.030 4.172 4.120 0.137 0.000 0.283 81 V C 1.002 177.191 176.094 0.159 0.000 1.305 81 V CA -0.062 62.337 62.300 0.166 0.000 1.153 81 V CB -0.921 30.920 31.823 0.031 0.000 0.950 81 V HN 0.429 nan 8.190 nan 0.000 0.432 82 Q N 2.424 122.291 119.800 0.110 0.000 2.315 82 Q HA -0.067 4.355 4.340 0.137 0.000 0.289 82 Q C 1.042 177.074 176.000 0.054 0.000 1.044 82 Q CA 1.155 56.999 55.803 0.069 0.000 0.920 82 Q CB 0.312 29.078 28.738 0.046 0.000 1.214 82 Q HN 0.667 nan 8.270 nan 0.000 0.392 83 D N 2.031 122.440 120.400 0.014 0.000 2.748 83 D HA -0.295 4.428 4.640 0.137 0.000 0.189 83 D C -0.693 175.523 176.300 -0.140 0.000 0.982 83 D CA 1.823 55.785 54.000 -0.063 0.000 1.017 83 D CB -1.983 38.752 40.800 -0.108 0.000 1.076 83 D HN 0.746 nan 8.370 nan 0.000 0.446 84 Y N 0.359 120.638 120.300 -0.035 0.000 2.471 84 Y HA 0.448 5.081 4.550 0.138 0.000 0.286 84 Y C 2.211 178.056 175.900 -0.092 0.000 1.188 84 Y CA 0.402 58.466 58.100 -0.060 0.000 1.286 84 Y CB 0.275 38.686 38.460 -0.081 0.000 1.072 84 Y HN 0.204 nan 8.280 nan 0.000 0.517 85 L N -0.152 121.105 121.223 0.056 0.000 2.356 85 L HA 0.067 4.489 4.340 0.137 0.000 0.193 85 L C 0.357 177.299 176.870 0.120 0.000 1.087 85 L CA 0.303 55.165 54.840 0.037 0.000 0.817 85 L CB 0.187 42.277 42.059 0.051 0.000 1.035 85 L HN 0.201 nan 8.230 nan 0.000 0.482 86 N N 1.418 120.178 118.700 0.101 0.000 3.112 86 N HA 0.180 5.002 4.740 0.137 0.000 0.270 86 N C -0.803 174.749 175.510 0.070 0.000 1.385 86 N CA -0.354 52.757 53.050 0.103 0.000 0.986 86 N CB 0.738 39.256 38.487 0.052 0.000 1.261 86 N HN 0.338 nan 8.380 nan 0.000 0.495 87 R N -0.800 119.763 120.500 0.105 0.000 2.716 87 R HA 0.499 4.921 4.340 0.137 0.000 0.271 87 R C -3.301 173.056 176.300 0.096 0.000 1.028 87 R CA -1.148 54.992 56.100 0.067 0.000 0.883 87 R CB 0.904 31.226 30.300 0.038 0.000 1.250 87 R HN -0.103 nan 8.270 nan 0.000 0.465 88 P HA 0.103 nan 4.420 nan 0.000 0.261 88 P C -0.668 176.680 177.300 0.080 0.000 1.203 88 P CA 0.104 63.254 63.100 0.083 0.000 0.767 88 P CB 0.549 32.293 31.700 0.074 0.000 0.785 89 L N 3.762 125.042 121.223 0.096 0.000 2.317 89 L HA 0.280 4.702 4.340 0.137 0.000 0.281 89 L C 1.519 178.412 176.870 0.038 0.000 1.024 89 L CA -0.640 54.247 54.840 0.078 0.000 0.810 89 L CB 1.675 43.794 42.059 0.101 0.000 1.240 89 L HN 0.420 nan 8.230 nan 0.000 0.427 90 D N 1.323 121.731 120.400 0.013 0.000 2.567 90 D HA 0.095 4.817 4.640 0.137 0.000 0.272 90 D C -0.045 176.196 176.300 -0.098 0.000 1.208 90 D CA -0.019 53.962 54.000 -0.031 0.000 1.046 90 D CB 0.590 41.377 40.800 -0.022 0.000 0.949 90 D HN 0.504 nan 8.370 nan 0.000 0.264 91 N N -1.004 117.610 118.700 -0.143 0.000 2.268 91 N HA -0.118 4.704 4.740 0.137 0.000 0.256 91 N C 1.369 176.739 175.510 -0.234 0.000 1.090 91 N CA -0.116 52.730 53.050 -0.340 0.000 0.806 91 N CB 0.636 38.853 38.487 -0.450 0.000 1.644 91 N HN 0.343 nan 8.380 nan 0.000 0.544 92 E N 1.442 121.607 120.200 -0.059 0.000 2.516 92 E HA -0.165 4.267 4.350 0.137 0.000 0.206 92 E C 0.548 177.196 176.600 0.079 0.000 1.107 92 E CA 1.171 57.605 56.400 0.057 0.000 0.903 92 E CB 0.254 29.982 29.700 0.047 0.000 0.838 92 E HN 0.345 nan 8.360 nan 0.000 0.574 93 Q N -1.260 118.569 119.800 0.048 0.000 2.485 93 Q HA 0.053 4.476 4.340 0.137 0.000 0.228 93 Q C 1.865 177.935 176.000 0.116 0.000 0.763 93 Q CA -0.188 55.681 55.803 0.110 0.000 0.959 93 Q CB -0.330 28.464 28.738 0.093 0.000 1.314 93 Q HN 0.201 nan 8.270 nan 0.000 0.508 94 L N 1.016 122.240 121.223 0.000 0.000 1.989 94 L HA -0.090 4.332 4.340 0.137 0.000 0.211 94 L C 2.164 179.085 176.870 0.084 0.000 1.071 94 L CA 1.906 56.742 54.840 -0.007 0.000 0.749 94 L CB -0.976 41.020 42.059 -0.105 0.000 0.890 94 L HN 0.186 nan 8.230 nan 0.000 0.431 95 F N -1.006 119.002 119.950 0.097 0.000 2.063 95 F HA -0.377 4.233 4.527 0.138 0.000 0.298 95 F C 2.353 178.156 175.800 0.005 0.000 1.109 95 F CA 0.948 58.988 58.000 0.065 0.000 1.212 95 F CB -0.502 38.534 39.000 0.060 0.000 0.973 95 F HN 0.077 nan 8.300 nan 0.000 0.480 96 L N -0.308 121.052 121.223 0.229 0.000 2.010 96 L HA -0.299 4.124 4.340 0.137 0.000 0.219 96 L C 2.502 179.382 176.870 0.016 0.000 1.077 96 L CA 1.258 56.191 54.840 0.154 0.000 0.773 96 L CB -1.047 41.155 42.059 0.239 0.000 0.892 96 L HN 0.270 nan 8.230 nan 0.000 0.436 97 L N -0.146 120.955 121.223 -0.204 0.000 1.970 97 L HA -0.180 4.242 4.340 0.137 0.000 0.212 97 L C 2.468 179.150 176.870 -0.314 0.000 1.071 97 L CA 1.733 56.207 54.840 -0.610 0.000 0.751 97 L CB -0.620 40.896 42.059 -0.905 0.000 0.889 97 L HN -0.087 nan 8.230 nan 0.000 0.432 98 V N 0.284 120.079 119.914 -0.198 0.000 2.252 98 V HA -0.389 3.813 4.120 0.137 0.000 0.249 98 V C 2.717 178.728 176.094 -0.137 0.000 1.056 98 V CA 2.414 64.592 62.300 -0.203 0.000 1.022 98 V CB -0.840 30.887 31.823 -0.161 0.000 0.641 98 V HN 0.638 nan 8.190 nan 0.000 0.445 99 K N 0.346 120.709 120.400 -0.063 0.000 2.044 99 K HA -0.240 4.163 4.320 0.137 0.000 0.210 99 K C 2.161 178.730 176.600 -0.052 0.000 1.049 99 K CA 1.840 58.095 56.287 -0.054 0.000 0.927 99 K CB -0.464 32.024 32.500 -0.018 0.000 0.713 99 K HN 0.416 nan 8.250 nan 0.000 0.443 100 A N 0.914 123.708 122.820 -0.043 0.000 1.986 100 A HA -0.163 4.240 4.320 0.137 0.000 0.220 100 A C 2.063 179.632 177.584 -0.026 0.000 1.171 100 A CA 1.603 53.631 52.037 -0.015 0.000 0.640 100 A CB -0.464 18.538 19.000 0.004 0.000 0.811 100 A HN 0.364 nan 8.150 nan 0.000 0.451 101 L N -0.553 120.622 121.223 -0.081 0.000 2.121 101 L HA -0.084 4.339 4.340 0.137 0.000 0.200 101 L C 2.972 179.798 176.870 -0.074 0.000 1.077 101 L CA 1.167 55.956 54.840 -0.084 0.000 0.766 101 L CB -0.520 41.441 42.059 -0.162 0.000 0.931 101 L HN 0.527 nan 8.230 nan 0.000 0.452 102 S N 0.571 116.203 115.700 -0.112 0.000 2.428 102 S HA -0.297 4.255 4.470 0.137 0.000 0.240 102 S C 2.019 176.626 174.600 0.012 0.000 1.036 102 S CA 1.181 59.328 58.200 -0.087 0.000 1.009 102 S CB -0.651 62.490 63.200 -0.097 0.000 0.803 102 S HN 0.382 nan 8.310 nan 0.000 0.486 103 A N 2.453 125.280 122.820 0.012 0.000 1.845 103 A HA 0.308 4.710 4.320 0.137 0.000 0.215 103 A C 2.672 180.341 177.584 0.143 0.000 1.195 103 A CA 1.923 53.997 52.037 0.062 0.000 0.616 103 A CB -1.684 17.330 19.000 0.024 0.000 0.832 103 A HN 1.047 nan 8.150 nan 0.000 0.443 104 A N -0.871 122.020 122.820 0.118 0.000 1.986 104 A HA -0.108 4.294 4.320 0.137 0.000 0.220 104 A C 2.019 179.726 177.584 0.205 0.000 1.171 104 A CA 1.836 53.974 52.037 0.169 0.000 0.640 104 A CB -0.574 18.520 19.000 0.158 0.000 0.811 104 A HN 0.424 nan 8.150 nan 0.000 0.451 105 L N -2.108 119.187 121.223 0.119 0.000 2.079 105 L HA -0.143 4.279 4.340 0.137 0.000 0.210 105 L C 2.239 179.239 176.870 0.217 0.000 1.081 105 L CA 1.833 56.712 54.840 0.065 0.000 0.752 105 L CB -1.233 40.758 42.059 -0.113 0.000 0.896 105 L HN 0.597 nan 8.230 nan 0.000 0.433 106 Y N 0.458 120.811 120.300 0.089 0.000 2.153 106 Y HA -0.190 4.443 4.550 0.137 0.000 0.289 106 Y C 2.274 178.232 175.900 0.097 0.000 1.119 106 Y CA 1.608 59.754 58.100 0.076 0.000 1.116 106 Y CB -0.173 38.301 38.460 0.024 0.000 1.004 106 Y HN 0.237 nan 8.280 nan 0.000 0.501 107 D N -0.087 120.516 120.400 0.338 0.000 2.280 107 D HA -0.181 4.541 4.640 0.137 0.000 0.206 107 D C 1.439 177.882 176.300 0.239 0.000 0.988 107 D CA 1.333 55.487 54.000 0.257 0.000 0.886 107 D CB -0.227 40.714 40.800 0.235 0.000 0.914 107 D HN 0.319 nan 8.370 nan 0.000 0.473 108 R N -0.790 119.898 120.500 0.313 0.000 2.391 108 R HA 0.288 4.710 4.340 0.137 0.000 0.249 108 R C 1.070 177.491 176.300 0.201 0.000 0.957 108 R CA 0.399 56.774 56.100 0.458 0.000 1.093 108 R CB 0.363 31.139 30.300 0.792 0.000 1.156 108 R HN 0.146 nan 8.270 nan 0.000 0.526 109 G N 0.151 108.862 108.800 -0.148 0.000 2.143 109 G HA2 -0.317 3.725 3.960 0.137 0.000 0.249 109 G HA3 -0.317 3.725 3.960 0.137 0.000 0.249 109 G C -0.068 174.507 174.900 -0.541 0.000 0.981 109 G CA -0.225 44.548 45.100 -0.545 0.000 0.665 109 G HN 0.434 nan 8.290 nan 0.000 0.528 110 Y N 0.825 121.014 120.300 -0.184 0.000 2.994 110 Y HA 0.464 5.095 4.550 0.135 0.000 0.393 110 Y C 2.290 178.033 175.900 -0.262 0.000 1.118 110 Y CA 0.375 58.397 58.100 -0.131 0.000 1.906 110 Y CB -0.305 38.155 38.460 -0.001 0.000 1.925 110 Y HN 0.374 nan 8.280 nan 0.000 0.446 111 A N 0.261 122.838 122.820 -0.404 0.000 1.969 111 A HA -0.347 4.056 4.320 0.137 0.000 0.223 111 A C 2.169 179.687 177.584 -0.111 0.000 1.218 111 A CA 2.723 54.472 52.037 -0.480 0.000 0.667 111 A CB -0.932 17.844 19.000 -0.373 0.000 0.826 111 A HN 0.534 nan 8.150 nan 0.000 0.472 112 T N -3.825 110.696 114.554 -0.056 0.000 3.174 112 T HA 0.506 4.939 4.350 0.137 0.000 0.269 112 T C 0.345 175.021 174.700 -0.041 0.000 1.017 112 T CA 0.356 62.437 62.100 -0.032 0.000 0.899 112 T CB 0.047 68.876 68.868 -0.065 0.000 1.077 112 T HN 0.220 nan 8.240 nan 0.000 0.552 113 S N 0.623 116.314 115.700 -0.015 0.000 2.739 113 S HA 0.908 5.460 4.470 0.137 0.000 0.306 113 S C -0.856 173.657 174.600 -0.144 0.000 1.115 113 S CA -0.715 57.424 58.200 -0.101 0.000 0.985 113 S CB 1.268 64.419 63.200 -0.082 0.000 1.133 113 S HN 0.340 nan 8.310 nan 0.000 0.541 114 I N 0.191 120.599 120.570 -0.269 0.000 2.882 114 I HA 0.264 4.516 4.170 0.137 0.000 0.298 114 I C -1.356 174.561 176.117 -0.333 0.000 1.462 114 I CA -0.411 60.755 61.300 -0.222 0.000 1.000 114 I CB 1.919 39.846 38.000 -0.122 0.000 1.340 114 I HN 0.363 nan 8.210 nan 0.000 0.462 115 V N 3.386 123.120 119.914 -0.300 0.000 2.465 115 V HA 0.750 4.952 4.120 0.137 0.000 0.279 115 V C 0.147 176.068 176.094 -0.289 0.000 1.045 115 V CA -0.137 61.953 62.300 -0.350 0.000 0.938 115 V CB 1.364 32.972 31.823 -0.358 0.000 0.986 115 V HN 0.912 nan 8.190 nan 0.000 0.467 116 T N 1.517 115.903 114.554 -0.280 0.000 2.804 116 T HA 0.711 5.144 4.350 0.137 0.000 0.290 116 T C -0.571 173.971 174.700 -0.263 0.000 1.099 116 T CA -0.688 61.294 62.100 -0.196 0.000 1.011 116 T CB 1.312 70.163 68.868 -0.028 0.000 1.291 116 T HN 0.099 nan 8.240 nan 0.000 0.523 117 F N 0.288 120.220 119.950 -0.031 0.000 2.378 117 F HA 0.539 5.148 4.527 0.137 0.000 0.319 117 F C 0.701 176.482 175.800 -0.032 0.000 1.155 117 F CA -0.662 57.319 58.000 -0.030 0.000 1.157 117 F CB 1.096 40.092 39.000 -0.007 0.000 1.252 117 F HN 0.448 nan 8.300 nan 0.000 0.550 118 V N 4.259 124.279 119.914 0.176 0.000 2.328 118 V HA 0.295 4.498 4.120 0.137 0.000 0.278 118 V C -1.823 174.330 176.094 0.097 0.000 1.021 118 V CA -2.165 60.193 62.300 0.096 0.000 0.838 118 V CB 1.206 33.053 31.823 0.041 0.000 0.999 118 V HN 0.510 nan 8.190 nan 0.000 0.447 119 P HA -0.249 nan 4.420 nan 0.000 0.232 119 P C -1.038 176.275 177.300 0.023 0.000 1.135 119 P CA 2.715 65.838 63.100 0.039 0.000 0.969 119 P CB -1.195 30.520 31.700 0.025 0.000 0.777 120 P HA -0.153 nan 4.420 nan 0.000 0.215 120 P C 1.340 178.647 177.300 0.013 0.000 1.157 120 P CA 2.641 65.751 63.100 0.017 0.000 0.874 120 P CB -0.543 31.172 31.700 0.024 0.000 0.790 121 G N -1.004 107.821 108.800 0.042 0.000 3.141 121 G HA2 -0.165 3.877 3.960 0.137 0.000 0.205 121 G HA3 -0.165 3.877 3.960 0.137 0.000 0.205 121 G C 0.013 174.968 174.900 0.091 0.000 1.924 121 G CA 0.040 45.169 45.100 0.048 0.000 1.573 121 G HN 0.578 nan 8.290 nan 0.000 0.591 122 V N -1.194 118.757 119.914 0.061 0.000 3.019 122 V HA 0.938 5.141 4.120 0.137 0.000 0.317 122 V C -0.139 175.984 176.094 0.048 0.000 1.094 122 V CA -1.018 61.324 62.300 0.070 0.000 1.000 122 V CB 2.030 33.892 31.823 0.064 0.000 1.060 122 V HN 0.964 nan 8.190 nan 0.000 0.443 123 V N 1.079 121.021 119.914 0.047 0.000 2.447 123 V HA 0.340 4.543 4.120 0.137 0.000 0.292 123 V C -0.465 175.643 176.094 0.023 0.000 1.021 123 V CA -0.302 62.019 62.300 0.034 0.000 0.850 123 V CB 1.108 32.954 31.823 0.038 0.000 1.005 123 V HN 1.072 nan 8.190 nan 0.000 0.426 124 D N 4.739 125.148 120.400 0.015 0.000 6.160 124 D HA 0.180 4.903 4.640 0.137 0.000 0.233 124 D C 1.033 177.331 176.300 -0.003 0.000 1.525 124 D CA 2.290 56.293 54.000 0.005 0.000 0.966 124 D CB -0.121 40.684 40.800 0.009 0.000 1.453 124 D HN 0.998 nan 8.370 nan 0.000 0.842 125 G N 0.047 108.831 108.800 -0.026 0.000 3.246 125 G HA2 -0.145 3.898 3.960 0.137 0.000 0.196 125 G HA3 -0.145 3.898 3.960 0.137 0.000 0.196 125 G C 0.031 174.927 174.900 -0.006 0.000 2.019 125 G CA -0.153 44.926 45.100 -0.034 0.000 1.385 125 G HN 0.980 nan 8.290 nan 0.000 0.484 126 V N 0.839 120.791 119.914 0.063 0.000 2.815 126 V HA 0.854 5.057 4.120 0.137 0.000 0.314 126 V C 0.273 176.462 176.094 0.158 0.000 1.064 126 V CA -1.117 61.272 62.300 0.148 0.000 0.952 126 V CB 1.911 33.795 31.823 0.102 0.000 1.020 126 V HN 0.680 nan 8.190 nan 0.000 0.439 127 L N 3.789 125.121 121.223 0.182 0.000 2.349 127 L HA 0.516 4.939 4.340 0.137 0.000 0.275 127 L C 0.032 176.937 176.870 0.059 0.000 1.115 127 L CA -0.330 54.586 54.840 0.128 0.000 0.820 127 L CB 1.170 43.255 42.059 0.043 0.000 1.135 127 L HN 0.805 nan 8.230 nan 0.000 0.445 128 K N 6.639 127.080 120.400 0.068 0.000 2.483 128 K HA 0.513 4.915 4.320 0.137 0.000 0.256 128 K C -1.155 175.421 176.600 -0.040 0.000 0.961 128 K CA -0.518 55.779 56.287 0.016 0.000 0.873 128 K CB 1.908 34.431 32.500 0.038 0.000 1.107 128 K HN 0.494 nan 8.250 nan 0.000 0.432 129 L N 2.366 123.506 121.223 -0.139 0.000 2.303 129 L HA 0.596 5.018 4.340 0.137 0.000 0.266 129 L C -0.418 176.310 176.870 -0.237 0.000 1.011 129 L CA -1.001 53.686 54.840 -0.254 0.000 0.818 129 L CB 1.768 43.609 42.059 -0.362 0.000 1.326 129 L HN 0.536 nan 8.230 nan 0.000 0.435 130 K N -0.348 119.883 120.400 -0.281 0.000 2.527 130 K HA 0.606 5.008 4.320 0.137 0.000 0.260 130 K C -1.796 174.564 176.600 -0.399 0.000 0.937 130 K CA -0.784 55.328 56.287 -0.290 0.000 0.826 130 K CB 2.149 34.552 32.500 -0.162 0.000 1.359 130 K HN 0.225 nan 8.250 nan 0.000 0.434 131 V N 2.651 122.234 119.914 -0.551 0.000 2.461 131 V HA 0.158 4.361 4.120 0.137 0.000 0.275 131 V C -0.279 175.391 176.094 -0.706 0.000 1.047 131 V CA -0.247 61.572 62.300 -0.802 0.000 0.955 131 V CB 1.032 32.082 31.823 -1.289 0.000 0.988 131 V HN 0.775 nan 8.190 nan 0.000 0.471 132 E N 4.362 124.224 120.200 -0.564 0.000 2.081 132 E HA 0.211 4.643 4.350 0.137 0.000 0.281 132 E C -1.225 175.116 176.600 -0.431 0.000 0.986 132 E CA -0.274 55.916 56.400 -0.350 0.000 0.796 132 E CB 0.888 30.519 29.700 -0.115 0.000 1.085 132 E HN 0.623 nan 8.360 nan 0.000 0.398 133 W N 1.939 123.162 121.300 -0.129 0.000 2.335 133 W HA 0.289 5.030 4.660 0.134 0.000 0.306 133 W C 1.021 177.416 176.519 -0.207 0.000 1.216 133 W CA -0.700 56.553 57.345 -0.153 0.000 1.237 133 W CB 1.052 30.439 29.460 -0.121 0.000 1.243 133 W HN 0.535 nan 8.180 nan 0.000 0.493 134 G N 3.854 112.681 108.800 0.046 0.000 2.378 134 G HA2 0.425 4.467 3.960 0.137 0.000 0.255 134 G HA3 0.425 4.467 3.960 0.137 0.000 0.255 134 G C -0.122 174.679 174.900 -0.165 0.000 1.270 134 G CA -0.447 44.580 45.100 -0.121 0.000 0.876 134 G HN 0.554 nan 8.290 nan 0.000 0.521 135 R N 0.671 120.911 120.500 -0.435 0.000 3.173 135 R HA 0.647 5.070 4.340 0.137 0.000 0.225 135 R C -0.487 175.642 176.300 -0.285 0.000 1.587 135 R CA -0.947 54.899 56.100 -0.422 0.000 1.033 135 R CB 1.317 31.236 30.300 -0.635 0.000 1.804 135 R HN 0.421 nan 8.270 nan 0.000 0.526 136 I N 1.444 121.956 120.570 -0.096 0.000 2.410 136 I HA 0.204 4.457 4.170 0.137 0.000 0.286 136 I C 0.841 177.079 176.117 0.201 0.000 1.009 136 I CA -0.375 60.935 61.300 0.018 0.000 1.111 136 I CB 1.978 39.985 38.000 0.011 0.000 1.262 136 I HN 0.477 nan 8.210 nan 0.000 0.443 137 K N 3.658 124.109 120.400 0.086 0.000 2.031 137 K HA 0.129 4.532 4.320 0.137 0.000 0.205 137 K C 0.901 177.436 176.600 -0.109 0.000 1.049 137 K CA 1.042 57.263 56.287 -0.110 0.000 0.939 137 K CB 0.300 32.471 32.500 -0.548 0.000 0.717 137 K HN 0.939 nan 8.250 nan 0.000 0.438 138 G N -1.101 107.488 108.800 -0.352 0.000 2.455 138 G HA2 0.169 4.212 3.960 0.137 0.000 0.223 138 G HA3 0.169 4.212 3.960 0.137 0.000 0.223 138 G C -2.010 172.723 174.900 -0.279 0.000 1.226 138 G CA -0.896 44.114 45.100 -0.150 0.000 0.948 138 G HN 0.163 nan 8.290 nan 0.000 0.478 139 W N -0.565 120.687 121.300 -0.079 0.000 2.915 139 W HA 0.769 5.500 4.660 0.119 0.000 0.337 139 W C -1.050 175.517 176.519 0.080 0.000 1.102 139 W CA -0.678 56.630 57.345 -0.063 0.000 1.224 139 W CB 2.125 31.384 29.460 -0.334 0.000 1.416 139 W HN 0.351 nan 8.180 nan 0.000 0.503 140 L N 4.001 125.407 121.223 0.306 0.000 2.333 140 L HA 0.571 4.993 4.340 0.137 0.000 0.280 140 L C -0.549 176.410 176.870 0.148 0.000 1.004 140 L CA -1.324 53.606 54.840 0.150 0.000 0.820 140 L CB 1.333 43.408 42.059 0.027 0.000 1.247 140 L HN 0.322 nan 8.230 nan 0.000 0.416 141 I N 3.897 124.521 120.570 0.090 0.000 2.437 141 I HA 0.289 4.541 4.170 0.137 0.000 0.279 141 I C -0.519 175.617 176.117 0.032 0.000 1.028 141 I CA -0.376 60.958 61.300 0.057 0.000 1.142 141 I CB 0.925 38.940 38.000 0.024 0.000 1.266 141 I HN 0.569 nan 8.210 nan 0.000 0.461 142 D N 4.991 125.408 120.400 0.029 0.000 2.689 142 D HA -0.191 4.531 4.640 0.137 0.000 0.237 142 D C 1.183 177.489 176.300 0.009 0.000 1.148 142 D CA 1.250 55.260 54.000 0.016 0.000 0.656 142 D CB -1.124 39.683 40.800 0.011 0.000 1.050 142 D HN 1.089 nan 8.370 nan 0.000 0.426 143 G N -0.105 108.700 108.800 0.008 0.000 2.244 143 G HA2 -0.384 3.659 3.960 0.137 0.000 0.274 143 G HA3 -0.384 3.659 3.960 0.137 0.000 0.274 143 G C 0.288 175.175 174.900 -0.021 0.000 1.002 143 G CA 1.081 46.172 45.100 -0.015 0.000 0.740 143 G HN 0.538 nan 8.290 nan 0.000 0.516 144 K N 0.762 121.162 120.400 -0.001 0.000 2.292 144 K HA 0.434 4.837 4.320 0.137 0.000 0.257 144 K C -2.364 174.250 176.600 0.024 0.000 0.940 144 K CA -2.195 54.094 56.287 0.004 0.000 0.811 144 K CB 2.498 35.003 32.500 0.009 0.000 1.120 144 K HN -0.004 nan 8.250 nan 0.000 0.428 145 P HA -0.014 nan 4.420 nan 0.000 0.271 145 P C -0.355 177.001 177.300 0.092 0.000 1.218 145 P CA -0.535 62.613 63.100 0.079 0.000 0.780 145 P CB 0.604 32.356 31.700 0.087 0.000 0.901 146 L N 2.341 123.641 121.223 0.127 0.000 2.499 146 L HA 0.117 4.539 4.340 0.137 0.000 0.273 146 L C 0.040 176.963 176.870 0.088 0.000 1.195 146 L CA 1.215 56.108 54.840 0.087 0.000 0.882 146 L CB -0.303 41.801 42.059 0.075 0.000 1.133 146 L HN 0.406 nan 8.230 nan 0.000 0.483 147 E N 3.267 123.501 120.200 0.057 0.000 2.388 147 E HA 0.597 5.029 4.350 0.137 0.000 0.280 147 E C -0.779 175.843 176.600 0.036 0.000 1.019 147 E CA -0.615 55.819 56.400 0.056 0.000 0.806 147 E CB 1.671 31.404 29.700 0.054 0.000 1.246 147 E HN 1.039 nan 8.360 nan 0.000 0.443 148 G N 0.609 109.430 108.800 0.036 0.000 2.850 148 G HA2 -0.252 3.790 3.960 0.137 0.000 0.686 148 G HA3 -0.252 3.790 3.960 0.137 0.000 0.686 148 G C 0.606 175.518 174.900 0.021 0.000 1.164 148 G CA 0.044 45.158 45.100 0.024 0.000 0.826 148 G HN 0.694 nan 8.290 nan 0.000 0.586 149 T N 0.166 114.731 114.554 0.018 0.000 2.821 149 T HA -0.129 4.304 4.350 0.137 0.000 0.267 149 T C 2.291 176.999 174.700 0.014 0.000 1.046 149 T CA 1.842 63.953 62.100 0.019 0.000 1.139 149 T CB -0.099 68.777 68.868 0.012 0.000 0.871 149 T HN 0.720 nan 8.240 nan 0.000 0.454 150 R N 1.710 122.215 120.500 0.007 0.000 2.119 150 R HA -0.118 4.304 4.340 0.137 0.000 0.246 150 R C 1.843 178.136 176.300 -0.011 0.000 1.146 150 R CA 2.206 58.306 56.100 0.001 0.000 0.962 150 R CB -0.598 29.700 30.300 -0.003 0.000 0.863 150 R HN 0.525 nan 8.270 nan 0.000 0.442 151 D N -1.273 119.113 120.400 -0.023 0.000 2.271 151 D HA -0.001 4.722 4.640 0.137 0.000 0.206 151 D C 1.811 178.068 176.300 -0.072 0.000 0.967 151 D CA 0.564 54.526 54.000 -0.064 0.000 0.867 151 D CB -0.097 40.660 40.800 -0.073 0.000 0.960 151 D HN 0.210 nan 8.370 nan 0.000 0.509 152 R N 0.119 120.616 120.500 -0.004 0.000 2.081 152 R HA -0.022 4.401 4.340 0.137 0.000 0.235 152 R C 2.260 178.625 176.300 0.109 0.000 1.131 152 R CA 0.953 57.090 56.100 0.062 0.000 0.960 152 R CB -0.238 30.117 30.300 0.091 0.000 0.856 152 R HN 0.147 nan 8.270 nan 0.000 0.436 153 M N 0.163 119.810 119.600 0.079 0.000 2.159 153 M HA -0.163 4.399 4.480 0.137 0.000 0.263 153 M C 2.393 178.755 176.300 0.105 0.000 1.063 153 M CA 1.465 56.839 55.300 0.123 0.000 1.110 153 M CB 0.012 32.657 32.600 0.074 0.000 1.374 153 M HN 0.186 nan 8.290 nan 0.000 0.411 154 M N -0.671 118.928 119.600 -0.002 0.000 2.086 154 M HA -0.196 4.367 4.480 0.137 0.000 0.261 154 M C 1.731 177.937 176.300 -0.157 0.000 1.067 154 M CA 1.642 56.898 55.300 -0.074 0.000 1.116 154 M CB -0.100 32.431 32.600 -0.115 0.000 1.348 154 M HN 0.140 nan 8.290 nan 0.000 0.407 155 V N 0.442 120.186 119.914 -0.284 0.000 2.548 155 V HA -0.239 3.964 4.120 0.137 0.000 0.249 155 V C 2.134 178.171 176.094 -0.096 0.000 1.055 155 V CA 1.490 63.447 62.300 -0.571 0.000 1.065 155 V CB -0.994 30.058 31.823 -1.285 0.000 0.681 155 V HN 0.547 nan 8.190 nan 0.000 0.462 156 F N 1.527 121.509 119.950 0.053 0.000 2.095 156 F HA -0.252 4.355 4.527 0.133 0.000 0.298 156 F C 2.724 178.598 175.800 0.124 0.000 1.104 156 F CA 2.070 60.188 58.000 0.196 0.000 1.232 156 F CB -0.704 38.371 39.000 0.124 0.000 0.987 156 F HN 0.149 nan 8.300 nan 0.000 0.475 157 S N 0.250 115.834 115.700 -0.193 0.000 2.368 157 S HA -0.132 4.420 4.470 0.137 0.000 0.224 157 S C 2.313 176.792 174.600 -0.201 0.000 1.029 157 S CA 1.214 59.250 58.200 -0.274 0.000 0.988 157 S CB -0.935 62.217 63.200 -0.080 0.000 0.838 157 S HN 0.557 nan 8.310 nan 0.000 0.462 158 A N 0.598 123.341 122.820 -0.128 0.000 1.933 158 A HA 0.203 4.605 4.320 0.137 0.000 0.218 158 A C 1.589 179.194 177.584 0.034 0.000 1.175 158 A CA 1.506 53.510 52.037 -0.056 0.000 0.628 158 A CB -0.300 18.638 19.000 -0.104 0.000 0.814 158 A HN 0.666 nan 8.150 nan 0.000 0.444 159 M N -0.130 119.519 119.600 0.080 0.000 2.769 159 M HA 0.244 4.806 4.480 0.137 0.000 0.309 159 M C -3.063 173.364 176.300 0.212 0.000 1.427 159 M CA -1.994 53.433 55.300 0.212 0.000 0.657 159 M CB 1.559 34.429 32.600 0.450 0.000 1.947 159 M HN -0.093 nan 8.290 nan 0.000 0.396 160 P HA 0.168 nan 4.420 nan 0.000 0.266 160 P C 0.837 178.178 177.300 0.069 0.000 1.195 160 P CA 1.463 64.441 63.100 -0.202 0.000 0.768 160 P CB 0.561 32.022 31.700 -0.398 0.000 0.838 161 G N 2.561 111.420 108.800 0.098 0.000 2.148 161 G HA2 -0.234 3.809 3.960 0.137 0.000 0.254 161 G HA3 -0.234 3.809 3.960 0.137 0.000 0.254 161 G C 0.894 175.786 174.900 -0.013 0.000 0.981 161 G CA 0.290 45.391 45.100 0.002 0.000 0.670 161 G HN 0.716 nan 8.290 nan 0.000 0.528 162 W N -0.062 121.351 121.300 0.190 0.000 2.387 162 W HA -0.109 4.617 4.660 0.109 0.000 0.272 162 W C 1.452 178.065 176.519 0.157 0.000 1.224 162 W CA 1.022 58.488 57.345 0.202 0.000 1.210 162 W CB -0.709 28.995 29.460 0.407 0.000 1.125 162 W HN 0.411 nan 8.180 nan 0.000 0.572 163 Q N 1.521 121.007 119.800 -0.522 0.000 1.800 163 Q HA -0.210 4.212 4.340 0.137 0.000 0.292 163 Q C 1.163 177.189 176.000 0.043 0.000 1.027 163 Q CA 2.483 57.955 55.803 -0.552 0.000 0.890 163 Q CB -0.610 27.717 28.738 -0.684 0.000 0.968 163 Q HN 0.045 nan 8.270 nan 0.000 0.415 164 D N 0.245 120.658 120.400 0.021 0.000 2.561 164 D HA 0.095 4.818 4.640 0.137 0.000 0.232 164 D C -0.595 175.749 176.300 0.072 0.000 1.198 164 D CA -0.011 54.066 54.000 0.129 0.000 0.826 164 D CB -0.077 40.823 40.800 0.167 0.000 0.992 164 D HN 0.107 nan 8.370 nan 0.000 0.490 165 K N 0.402 120.846 120.400 0.074 0.000 2.469 165 K HA 0.065 4.467 4.320 0.137 0.000 0.274 165 K C -0.013 176.586 176.600 -0.002 0.000 0.983 165 K CA -0.200 56.112 56.287 0.042 0.000 0.974 165 K CB 0.916 33.475 32.500 0.099 0.000 0.913 165 K HN -0.165 nan 8.250 nan 0.000 0.493 166 V N 5.443 125.345 119.914 -0.021 0.000 2.585 166 V HA -0.002 4.200 4.120 0.137 0.000 0.296 166 V C 0.503 176.624 176.094 0.044 0.000 1.035 166 V CA -0.146 62.158 62.300 0.006 0.000 1.084 166 V CB 0.647 32.473 31.823 0.004 0.000 0.953 166 V HN 0.625 nan 8.190 nan 0.000 0.483 167 L N 5.252 126.490 121.223 0.024 0.000 2.331 167 L HA 0.467 4.889 4.340 0.137 0.000 0.278 167 L C -0.060 176.768 176.870 -0.070 0.000 1.106 167 L CA 0.159 54.978 54.840 -0.036 0.000 0.824 167 L CB 0.661 42.668 42.059 -0.086 0.000 1.142 167 L HN 0.832 nan 8.230 nan 0.000 0.443 168 N N 2.375 120.991 118.700 -0.139 0.000 2.260 168 N HA 0.279 5.101 4.740 0.137 0.000 0.293 168 N C 0.443 175.807 175.510 -0.244 0.000 1.058 168 N CA -0.790 52.088 53.050 -0.286 0.000 0.824 168 N CB 2.130 40.422 38.487 -0.323 0.000 1.551 168 N HN 0.433 nan 8.380 nan 0.000 0.475 169 V N 2.709 122.387 119.914 -0.393 0.000 2.515 169 V HA -0.165 4.037 4.120 0.137 0.000 0.250 169 V C 1.499 177.426 176.094 -0.277 0.000 1.058 169 V CA 1.585 63.664 62.300 -0.369 0.000 1.064 169 V CB -0.815 30.712 31.823 -0.494 0.000 0.675 169 V HN 0.686 nan 8.190 nan 0.000 0.461 170 F N 0.549 120.428 119.950 -0.119 0.000 2.069 170 F HA -0.222 4.387 4.527 0.137 0.000 0.298 170 F C 2.485 178.257 175.800 -0.046 0.000 1.113 170 F CA 1.691 59.641 58.000 -0.082 0.000 1.214 170 F CB -0.461 38.486 39.000 -0.089 0.000 0.978 170 F HN 0.210 nan 8.300 nan 0.000 0.474 171 D N 0.709 121.192 120.400 0.138 0.000 2.092 171 D HA -0.179 4.543 4.640 0.137 0.000 0.193 171 D C 2.384 178.734 176.300 0.083 0.000 0.994 171 D CA 1.492 55.553 54.000 0.101 0.000 0.828 171 D CB -0.525 40.322 40.800 0.079 0.000 0.963 171 D HN 0.262 nan 8.370 nan 0.000 0.450 172 I N 1.229 121.812 120.570 0.021 0.000 2.163 172 I HA -0.293 3.959 4.170 0.137 0.000 0.243 172 I C 2.343 178.494 176.117 0.057 0.000 1.085 172 I CA 1.660 62.971 61.300 0.018 0.000 1.347 172 I CB -0.588 37.377 38.000 -0.060 0.000 1.044 172 I HN 0.006 nan 8.210 nan 0.000 0.408 173 D N 0.592 121.018 120.400 0.043 0.000 2.123 173 D HA -0.260 4.463 4.640 0.137 0.000 0.196 173 D C 2.222 178.590 176.300 0.113 0.000 0.992 173 D CA 1.275 55.315 54.000 0.065 0.000 0.833 173 D CB -0.054 40.781 40.800 0.059 0.000 0.954 173 D HN 0.186 nan 8.370 nan 0.000 0.455 174 Q N -0.161 119.715 119.800 0.128 0.000 2.135 174 Q HA -0.154 4.268 4.340 0.137 0.000 0.204 174 Q C 2.315 178.407 176.000 0.153 0.000 0.981 174 Q CA 1.457 57.352 55.803 0.154 0.000 0.856 174 Q CB -0.483 28.331 28.738 0.127 0.000 0.902 174 Q HN 0.516 nan 8.270 nan 0.000 0.425 175 A N 1.303 124.209 122.820 0.144 0.000 1.940 175 A HA -0.178 4.224 4.320 0.137 0.000 0.219 175 A C 1.999 179.657 177.584 0.123 0.000 1.176 175 A CA 1.575 53.703 52.037 0.152 0.000 0.631 175 A CB -0.726 18.434 19.000 0.268 0.000 0.814 175 A HN 0.521 nan 8.150 nan 0.000 0.446 176 I N -4.442 116.208 120.570 0.134 0.000 2.333 176 I HA -0.091 4.161 4.170 0.137 0.000 0.246 176 I C 2.346 178.540 176.117 0.129 0.000 1.106 176 I CA 1.474 62.842 61.300 0.114 0.000 1.411 176 I CB -0.964 37.099 38.000 0.105 0.000 1.082 176 I HN 0.238 nan 8.210 nan 0.000 0.420 177 Y N 3.166 123.480 120.300 0.023 0.000 2.716 177 Y HA -0.118 4.514 4.550 0.136 0.000 0.302 177 Y C 1.832 177.731 175.900 -0.000 0.000 1.160 177 Y CA 1.071 59.178 58.100 0.012 0.000 1.362 177 Y CB -0.531 37.938 38.460 0.015 0.000 0.988 177 Y HN 0.304 nan 8.280 nan 0.000 0.546 178 N N -0.863 117.828 118.700 -0.016 0.000 2.508 178 N HA -0.023 4.800 4.740 0.137 0.000 0.186 178 N C 1.820 177.268 175.510 -0.104 0.000 1.034 178 N CA 0.949 53.935 53.050 -0.105 0.000 0.885 178 N CB -0.275 38.182 38.487 -0.050 0.000 1.135 178 N HN 0.146 nan 8.380 nan 0.000 0.435 179 I N 1.972 122.511 120.570 -0.052 0.000 2.118 179 I HA -0.217 4.035 4.170 0.137 0.000 0.241 179 I C 0.078 176.159 176.117 -0.059 0.000 1.070 179 I CA 1.136 62.405 61.300 -0.052 0.000 1.327 179 I CB -1.154 36.833 38.000 -0.022 0.000 1.034 179 I HN 0.128 nan 8.210 nan 0.000 0.405 180 N N 3.402 122.073 118.700 -0.047 0.000 2.950 180 N HA -0.071 4.751 4.740 0.137 0.000 0.313 180 N C 0.730 176.177 175.510 -0.104 0.000 1.213 180 N CA 0.132 53.153 53.050 -0.049 0.000 1.184 180 N CB -1.042 37.443 38.487 -0.004 0.000 1.454 180 N HN 0.624 nan 8.380 nan 0.000 0.532 181 N N -0.761 117.879 118.700 -0.100 0.000 2.383 181 N HA 0.036 4.858 4.740 0.137 0.000 0.192 181 N C 1.159 176.621 175.510 -0.079 0.000 1.141 181 N CA 0.245 53.225 53.050 -0.116 0.000 0.851 181 N CB 0.396 38.817 38.487 -0.110 0.000 0.976 181 N HN 0.290 nan 8.380 nan 0.000 0.465 182 G N 0.324 109.090 108.800 -0.056 0.000 2.299 182 G HA2 -0.334 3.708 3.960 0.137 0.000 0.237 182 G HA3 -0.334 3.708 3.960 0.137 0.000 0.237 182 G C 0.988 175.870 174.900 -0.030 0.000 1.027 182 G CA 0.105 45.183 45.100 -0.037 0.000 0.619 182 G HN 0.516 nan 8.290 nan 0.000 0.513 183 G N 0.741 109.520 108.800 -0.035 0.000 2.484 183 G HA2 0.371 4.413 3.960 0.137 0.000 0.218 183 G HA3 0.371 4.413 3.960 0.137 0.000 0.218 183 G C 0.664 175.551 174.900 -0.021 0.000 1.130 183 G CA 1.929 47.012 45.100 -0.028 0.000 0.784 183 G HN 1.126 nan 8.290 nan 0.000 0.543 184 K N -1.183 119.203 120.400 -0.023 0.000 2.556 184 K HA 0.564 4.966 4.320 0.137 0.000 0.289 184 K C -1.731 174.862 176.600 -0.013 0.000 1.040 184 K CA -0.652 55.626 56.287 -0.016 0.000 0.894 184 K CB 1.095 33.583 32.500 -0.020 0.000 1.547 184 K HN 0.019 nan 8.250 nan 0.000 0.417 185 T N -1.793 112.758 114.554 -0.004 0.000 2.923 185 T HA 0.739 5.172 4.350 0.137 0.000 0.311 185 T C -0.487 174.220 174.700 0.011 0.000 1.183 185 T CA -0.712 61.390 62.100 0.004 0.000 1.020 185 T CB 1.847 70.722 68.868 0.011 0.000 1.165 185 T HN 0.939 nan 8.240 nan 0.000 0.482 186 G N 0.727 109.540 108.800 0.022 0.000 2.759 186 G HA2 0.569 4.611 3.960 0.137 0.000 0.297 186 G HA3 0.569 4.611 3.960 0.137 0.000 0.297 186 G C -1.630 173.297 174.900 0.045 0.000 1.434 186 G CA -0.973 44.146 45.100 0.031 0.000 0.980 186 G HN 1.023 nan 8.290 nan 0.000 0.531 187 N N 0.734 119.462 118.700 0.046 0.000 2.405 187 N HA 0.677 5.500 4.740 0.137 0.000 0.299 187 N C -0.532 175.015 175.510 0.062 0.000 1.075 187 N CA -0.763 52.316 53.050 0.048 0.000 0.884 187 N CB 1.524 40.032 38.487 0.035 0.000 1.194 187 N HN 0.368 nan 8.380 nan 0.000 0.491 188 I N 1.575 122.182 120.570 0.062 0.000 2.493 188 I HA 0.362 4.614 4.170 0.137 0.000 0.298 188 I C -0.072 176.056 176.117 0.017 0.000 0.998 188 I CA -0.672 60.664 61.300 0.060 0.000 1.137 188 I CB 2.003 40.044 38.000 0.069 0.000 1.310 188 I HN 0.696 nan 8.210 nan 0.000 0.445 189 T N 3.105 117.661 114.554 0.004 0.000 2.916 189 T HA 0.660 5.092 4.350 0.137 0.000 0.292 189 T C -0.544 174.136 174.700 -0.033 0.000 1.055 189 T CA -0.754 61.338 62.100 -0.014 0.000 1.009 189 T CB 1.688 70.554 68.868 -0.003 0.000 1.118 189 T HN 0.187 nan 8.240 nan 0.000 0.497 190 I N 2.027 122.574 120.570 -0.039 0.000 2.371 190 I HA 0.394 4.646 4.170 0.137 0.000 0.290 190 I C -0.206 175.908 176.117 -0.005 0.000 1.028 190 I CA -0.370 60.905 61.300 -0.042 0.000 1.345 190 I CB 1.282 39.251 38.000 -0.052 0.000 1.407 190 I HN 0.470 nan 8.210 nan 0.000 0.501 191 V N 8.486 128.416 119.914 0.027 0.000 2.459 191 V HA 0.411 4.613 4.120 0.137 0.000 0.295 191 V C -2.223 173.922 176.094 0.085 0.000 1.029 191 V CA -1.962 60.363 62.300 0.042 0.000 0.874 191 V CB 1.406 33.242 31.823 0.022 0.000 0.985 191 V HN 0.558 nan 8.190 nan 0.000 0.438 192 P HA 0.315 nan 4.420 nan 0.000 0.268 192 P C -0.391 176.993 177.300 0.140 0.000 1.205 192 P CA 0.216 63.366 63.100 0.083 0.000 0.771 192 P CB 0.726 32.462 31.700 0.059 0.000 0.858 193 A N 2.573 125.513 122.820 0.201 0.000 2.247 193 A HA 0.384 4.787 4.320 0.137 0.000 0.313 193 A C 0.914 178.612 177.584 0.190 0.000 1.109 193 A CA -0.326 51.889 52.037 0.296 0.000 0.890 193 A CB -0.068 19.178 19.000 0.410 0.000 1.239 193 A HN 0.557 nan 8.150 nan 0.000 0.506 194 D N 0.272 120.783 120.400 0.185 0.000 2.182 194 D HA -0.178 4.544 4.640 0.137 0.000 0.193 194 D C 0.458 176.831 176.300 0.123 0.000 0.999 194 D CA 1.511 55.585 54.000 0.123 0.000 0.850 194 D CB -0.813 40.048 40.800 0.102 0.000 0.994 194 D HN 0.656 nan 8.370 nan 0.000 0.450 195 E N -0.078 120.188 120.200 0.109 0.000 2.481 195 E HA -0.090 4.342 4.350 0.137 0.000 0.263 195 E C -0.379 176.349 176.600 0.213 0.000 0.992 195 E CA -0.143 56.335 56.400 0.130 0.000 0.938 195 E CB 0.212 29.931 29.700 0.031 0.000 0.933 195 E HN 0.275 nan 8.360 nan 0.000 0.453 196 Y N 1.562 121.935 120.300 0.123 0.000 2.702 196 Y HA 0.060 4.691 4.550 0.136 0.000 0.336 196 Y C 1.231 177.248 175.900 0.194 0.000 1.235 196 Y CA 1.389 59.563 58.100 0.124 0.000 1.492 196 Y CB 0.463 38.975 38.460 0.086 0.000 1.308 196 Y HN 0.725 nan 8.280 nan 0.000 0.589 197 G N 3.467 111.842 108.800 -0.709 0.000 2.153 197 G HA2 -0.332 3.710 3.960 0.137 0.000 0.252 197 G HA3 -0.332 3.710 3.960 0.137 0.000 0.252 197 G C -0.719 174.003 174.900 -0.296 0.000 0.994 197 G CA 0.372 45.100 45.100 -0.621 0.000 0.698 197 G HN 0.725 nan 8.290 nan 0.000 0.521 198 Y N 0.529 120.739 120.300 -0.149 0.000 2.421 198 Y HA 0.564 5.211 4.550 0.161 0.000 0.339 198 Y C 0.475 176.341 175.900 -0.057 0.000 0.996 198 Y CA -0.133 57.916 58.100 -0.085 0.000 1.046 198 Y CB 2.322 40.747 38.460 -0.059 0.000 1.226 198 Y HN 0.335 nan 8.280 nan 0.000 0.445 199 S N 1.656 117.383 115.700 0.045 0.000 2.648 199 S HA 0.669 5.222 4.470 0.137 0.000 0.305 199 S C -1.551 173.047 174.600 -0.003 0.000 1.094 199 S CA -0.995 57.229 58.200 0.040 0.000 0.983 199 S CB 1.899 65.083 63.200 -0.028 0.000 1.101 199 S HN 0.511 nan 8.310 nan 0.000 0.514 200 Y N -0.083 120.182 120.300 -0.059 0.000 2.549 200 Y HA 0.590 5.163 4.550 0.039 0.000 0.339 200 Y C -0.516 175.249 175.900 -0.225 0.000 1.053 200 Y CA -0.996 57.033 58.100 -0.118 0.000 1.105 200 Y CB 1.451 39.876 38.460 -0.059 0.000 1.258 200 Y HN 0.475 nan 8.280 nan 0.000 0.478 201 L N 2.822 123.916 121.223 -0.215 0.000 2.305 201 L HA 0.335 4.758 4.340 0.137 0.000 0.284 201 L C -1.216 175.596 176.870 -0.097 0.000 1.013 201 L CA -0.609 53.999 54.840 -0.386 0.000 0.819 201 L CB 1.314 42.670 42.059 -1.171 0.000 1.227 201 L HN 0.563 nan 8.230 nan 0.000 0.417 202 D N 3.938 124.337 120.400 -0.002 0.000 2.453 202 D HA 0.373 5.095 4.640 0.137 0.000 0.238 202 D C -1.112 175.249 176.300 0.101 0.000 1.088 202 D CA -0.369 53.675 54.000 0.073 0.000 0.854 202 D CB 1.421 42.237 40.800 0.027 0.000 1.076 202 D HN 0.134 nan 8.370 nan 0.000 0.533 203 L N 3.054 124.378 121.223 0.169 0.000 2.325 203 L HA 0.544 4.967 4.340 0.137 0.000 0.279 203 L C -0.862 176.058 176.870 0.084 0.000 1.054 203 L CA -0.121 54.815 54.840 0.160 0.000 0.804 203 L CB 1.475 43.663 42.059 0.214 0.000 1.200 203 L HN 0.452 nan 8.230 nan 0.000 0.436 204 Q N 3.565 123.400 119.800 0.060 0.000 2.347 204 Q HA 0.486 4.909 4.340 0.137 0.000 0.271 204 Q C -1.946 174.069 176.000 0.025 0.000 1.064 204 Q CA -0.803 55.022 55.803 0.036 0.000 0.800 204 Q CB 2.043 30.799 28.738 0.031 0.000 1.304 204 Q HN 0.565 nan 8.270 nan 0.000 0.438 205 L N 4.309 125.541 121.223 0.015 0.000 2.433 205 L HA 0.288 4.710 4.340 0.137 0.000 0.256 205 L C -0.985 175.888 176.870 0.004 0.000 1.063 205 L CA -0.239 54.605 54.840 0.007 0.000 0.922 205 L CB 1.434 43.492 42.059 -0.003 0.000 1.238 205 L HN 0.652 nan 8.230 nan 0.000 0.466 206 Q N 3.160 122.964 119.800 0.007 0.000 2.337 206 Q HA 0.062 4.485 4.340 0.137 0.000 0.255 206 Q C 0.184 176.185 176.000 0.001 0.000 1.205 206 Q CA 0.340 56.147 55.803 0.006 0.000 0.902 206 Q CB 0.152 28.896 28.738 0.010 0.000 1.433 206 Q HN 0.360 nan 8.270 nan 0.000 0.471 207 R N 2.955 123.454 120.500 -0.001 0.000 2.346 207 R HA 0.179 4.602 4.340 0.137 0.000 0.309 207 R C -0.273 176.025 176.300 -0.004 0.000 1.119 207 R CA -0.591 55.506 56.100 -0.005 0.000 1.112 207 R CB 0.395 30.691 30.300 -0.007 0.000 1.132 207 R HN 0.387 nan 8.270 nan 0.000 0.538 208 R N 3.079 123.576 120.500 -0.005 0.000 2.488 208 R HA -0.085 4.337 4.340 0.137 0.000 0.317 208 R C 0.772 177.069 176.300 -0.004 0.000 0.941 208 R CA 0.643 56.741 56.100 -0.004 0.000 1.076 208 R CB 0.562 30.859 30.300 -0.005 0.000 0.917 208 R HN 0.788 nan 8.270 nan 0.000 0.407 209 A N 5.573 128.392 122.820 -0.001 0.000 1.827 209 A HA -0.113 4.290 4.320 0.137 0.000 0.215 209 A C 0.454 178.039 177.584 0.001 0.000 1.212 209 A CA 0.876 52.913 52.037 0.000 0.000 0.624 209 A CB -0.426 18.575 19.000 0.001 0.000 0.853 209 A HN 0.583 nan 8.150 nan 0.000 0.450 210 L N 0.685 121.913 121.223 0.008 0.000 2.399 210 L HA 0.354 4.776 4.340 0.137 0.000 0.266 210 L C -1.737 175.133 176.870 -0.001 0.000 1.114 210 L CA -1.727 53.119 54.840 0.011 0.000 0.804 210 L CB 0.370 42.451 42.059 0.036 0.000 1.146 210 L HN 0.268 nan 8.230 nan 0.000 0.451 211 P HA -0.030 nan 4.420 nan 0.000 0.271 211 P C -0.797 176.456 177.300 -0.078 0.000 1.228 211 P CA -0.115 62.956 63.100 -0.049 0.000 0.797 211 P CB 0.389 32.052 31.700 -0.063 0.000 0.914 212 R N 0.103 120.544 120.500 -0.100 0.000 2.297 212 R HA 0.480 4.902 4.340 0.137 0.000 0.308 212 R C -0.740 175.428 176.300 -0.219 0.000 1.029 212 R CA -0.634 55.384 56.100 -0.136 0.000 0.929 212 R CB 0.753 31.002 30.300 -0.086 0.000 1.046 212 R HN 0.240 nan 8.270 nan 0.000 0.461 213 V N 1.948 121.643 119.914 -0.365 0.000 2.735 213 V HA 0.495 4.697 4.120 0.137 0.000 0.310 213 V C -0.606 175.267 176.094 -0.368 0.000 1.061 213 V CA -0.643 61.391 62.300 -0.443 0.000 0.913 213 V CB 2.319 33.691 31.823 -0.751 0.000 1.005 213 V HN 0.786 nan 8.190 nan 0.000 0.428 214 S N 4.020 119.591 115.700 -0.214 0.000 2.546 214 S HA 0.838 5.391 4.470 0.137 0.000 0.272 214 S C -1.030 173.545 174.600 -0.042 0.000 1.140 214 S CA -0.596 57.546 58.200 -0.096 0.000 0.920 214 S CB 1.729 64.916 63.200 -0.022 0.000 1.083 214 S HN 0.537 nan 8.310 nan 0.000 0.476 215 L N 0.893 122.114 121.223 -0.003 0.000 2.283 215 L HA 1.071 5.493 4.340 0.137 0.000 0.259 215 L C 0.253 177.144 176.870 0.036 0.000 1.027 215 L CA -0.829 54.026 54.840 0.025 0.000 0.828 215 L CB 1.840 43.912 42.059 0.022 0.000 1.380 215 L HN 0.816 nan 8.230 nan 0.000 0.425 216 G N 0.566 109.394 108.800 0.047 0.000 2.733 216 G HA2 0.607 4.649 3.960 0.137 0.000 0.297 216 G HA3 0.607 4.649 3.960 0.137 0.000 0.297 216 G C -1.954 172.982 174.900 0.060 0.000 1.452 216 G CA -0.457 44.666 45.100 0.038 0.000 0.940 216 G HN 0.529 nan 8.290 nan 0.000 0.547 217 M N 1.391 121.003 119.600 0.021 0.000 2.550 217 M HA 0.738 5.300 4.480 0.137 0.000 0.292 217 M C -2.205 174.083 176.300 -0.020 0.000 1.221 217 M CA -0.621 54.705 55.300 0.044 0.000 0.873 217 M CB 2.818 35.424 32.600 0.009 0.000 1.727 217 M HN 0.693 nan 8.290 nan 0.000 0.459 218 D N 1.670 122.086 120.400 0.026 0.000 2.747 218 D HA 0.247 4.969 4.640 0.137 0.000 0.218 218 D C -2.074 174.229 176.300 0.005 0.000 1.230 218 D CA -0.480 53.472 54.000 -0.080 0.000 0.774 218 D CB 1.250 42.022 40.800 -0.047 0.000 1.667 218 D HN 0.724 nan 8.370 nan 0.000 0.499 219 N N 1.445 120.075 118.700 -0.117 0.000 2.518 219 N HA 0.558 5.381 4.740 0.137 0.000 0.254 219 N C -1.519 174.104 175.510 0.188 0.000 0.979 219 N CA -0.768 52.289 53.050 0.012 0.000 0.930 219 N CB 2.106 40.576 38.487 -0.029 0.000 1.152 219 N HN 0.181 nan 8.380 nan 0.000 0.505 220 S N 0.876 116.670 115.700 0.157 0.000 2.382 220 S HA 0.654 5.206 4.470 0.137 0.000 0.228 220 S C -0.589 174.037 174.600 0.042 0.000 0.996 220 S CA -0.472 57.818 58.200 0.150 0.000 1.094 220 S CB -0.230 63.091 63.200 0.201 0.000 1.209 220 S HN 0.822 nan 8.310 nan 0.000 0.420 221 G N 3.445 112.243 108.800 -0.004 0.000 3.366 221 G HA2 0.659 4.701 3.960 0.137 0.000 0.179 221 G HA3 0.659 4.701 3.960 0.137 0.000 0.179 221 G C -3.011 171.852 174.900 -0.061 0.000 1.143 221 G CA -0.682 44.410 45.100 -0.015 0.000 0.810 221 G HN 0.502 nan 8.290 nan 0.000 0.697 222 P HA 0.350 nan 4.420 nan 0.000 0.280 222 P C -0.031 177.195 177.300 -0.123 0.000 1.300 222 P CA -0.019 63.027 63.100 -0.090 0.000 0.785 222 P CB 1.115 32.770 31.700 -0.075 0.000 0.874 223 G N 1.516 110.202 108.800 -0.191 0.000 3.959 223 G HA2 0.252 4.294 3.960 0.137 0.000 0.298 223 G HA3 0.252 4.294 3.960 0.137 0.000 0.298 223 G C 0.495 175.295 174.900 -0.167 0.000 1.211 223 G CA -0.061 44.889 45.100 -0.250 0.000 1.001 223 G HN 0.492 nan 8.290 nan 0.000 0.561 224 T N -2.327 112.170 114.554 -0.096 0.000 3.417 224 T HA 0.187 4.619 4.350 0.137 0.000 0.279 224 T C -2.092 172.589 174.700 -0.032 0.000 0.918 224 T CA -0.057 62.017 62.100 -0.044 0.000 1.005 224 T CB -0.337 68.508 68.868 -0.039 0.000 1.212 224 T HN 0.131 nan 8.240 nan 0.000 0.510 225 P HA 0.628 nan 4.420 nan 0.000 0.287 225 P C -0.531 176.731 177.300 -0.063 0.000 1.281 225 P CA -0.272 62.797 63.100 -0.051 0.000 0.781 225 P CB 1.085 32.748 31.700 -0.063 0.000 0.903 226 E N 0.696 120.867 120.200 -0.048 0.000 2.442 226 E HA 0.457 4.889 4.350 0.137 0.000 0.261 226 E C -1.004 175.573 176.600 -0.038 0.000 0.935 226 E CA -1.353 55.018 56.400 -0.049 0.000 0.856 226 E CB 0.470 30.150 29.700 -0.033 0.000 1.571 226 E HN 0.275 nan 8.360 nan 0.000 0.431 227 N N -0.577 118.128 118.700 0.009 0.000 2.648 227 N HA -0.182 4.640 4.740 0.137 0.000 0.265 227 N C -0.110 175.305 175.510 -0.157 0.000 1.100 227 N CA 0.282 53.313 53.050 -0.032 0.000 0.715 227 N CB -1.023 37.438 38.487 -0.043 0.000 0.881 227 N HN 0.823 nan 8.380 nan 0.000 0.548 228 G N -0.743 108.043 108.800 -0.022 0.000 4.180 228 G HA2 -0.028 4.014 3.960 0.137 0.000 0.166 228 G HA3 -0.028 4.014 3.960 0.137 0.000 0.166 228 G C 0.773 175.743 174.900 0.117 0.000 0.816 228 G CA 0.016 45.136 45.100 0.034 0.000 0.880 228 G HN 0.230 nan 8.290 nan 0.000 0.399 229 R N -0.326 120.160 120.500 -0.022 0.000 2.056 229 R HA 0.136 4.558 4.340 0.137 0.000 0.227 229 R C 0.223 176.465 176.300 -0.097 0.000 1.149 229 R CA 0.537 56.548 56.100 -0.147 0.000 0.937 229 R CB -0.376 29.693 30.300 -0.384 0.000 0.835 229 R HN 0.335 nan 8.270 nan 0.000 0.430 230 Y N 1.869 122.277 120.300 0.180 0.000 2.729 230 Y HA -0.051 4.581 4.550 0.137 0.000 0.331 230 Y C 0.503 176.495 175.900 0.154 0.000 1.208 230 Y CA 0.465 58.666 58.100 0.169 0.000 1.521 230 Y CB 0.193 38.778 38.460 0.208 0.000 1.233 230 Y HN -0.032 nan 8.280 nan 0.000 0.539 231 K N 5.752 126.278 120.400 0.211 0.000 2.358 231 K HA 0.327 4.729 4.320 0.137 0.000 0.260 231 K C -1.672 174.975 176.600 0.077 0.000 0.956 231 K CA -0.794 55.525 56.287 0.053 0.000 0.834 231 K CB 0.794 33.283 32.500 -0.017 0.000 1.102 231 K HN 0.681 nan 8.250 nan 0.000 0.431 232 Y N 2.187 122.505 120.300 0.031 0.000 2.485 232 Y HA 0.560 5.192 4.550 0.137 0.000 0.345 232 Y C -0.803 175.083 175.900 -0.023 0.000 0.998 232 Y CA -1.009 57.090 58.100 -0.003 0.000 1.059 232 Y CB 1.322 39.771 38.460 -0.018 0.000 1.234 232 Y HN 0.585 nan 8.280 nan 0.000 0.461 233 N N 1.740 120.526 118.700 0.143 0.000 2.494 233 N HA 0.769 5.592 4.740 0.137 0.000 0.270 233 N C -1.946 173.617 175.510 0.089 0.000 1.285 233 N CA -0.887 52.196 53.050 0.055 0.000 0.812 233 N CB 2.371 40.859 38.487 0.001 0.000 1.557 233 N HN 1.028 nan 8.380 nan 0.000 0.487 234 A N 0.180 123.038 122.820 0.063 0.000 2.469 234 A HA 0.838 5.240 4.320 0.137 0.000 0.299 234 A C -0.928 176.678 177.584 0.036 0.000 1.098 234 A CA -0.566 51.497 52.037 0.043 0.000 0.737 234 A CB 1.444 20.459 19.000 0.026 0.000 1.312 234 A HN 0.936 nan 8.150 nan 0.000 0.414 235 S N -0.484 115.208 115.700 -0.014 0.000 2.536 235 S HA 0.742 5.295 4.470 0.137 0.000 0.271 235 S C -1.117 173.364 174.600 -0.198 0.000 1.134 235 S CA -0.654 57.474 58.200 -0.119 0.000 0.897 235 S CB 1.274 64.473 63.200 -0.003 0.000 1.094 235 S HN 1.039 nan 8.310 nan 0.000 0.473 236 V N 1.474 121.222 119.914 -0.276 0.000 2.680 236 V HA 0.729 4.932 4.120 0.137 0.000 0.309 236 V C -0.459 175.479 176.094 -0.260 0.000 1.052 236 V CA -0.500 61.661 62.300 -0.231 0.000 0.908 236 V CB 2.214 33.937 31.823 -0.167 0.000 1.001 236 V HN 1.052 nan 8.190 nan 0.000 0.431 237 T N 3.667 118.112 114.554 -0.182 0.000 2.934 237 T HA 0.619 5.052 4.350 0.137 0.000 0.328 237 T C -0.053 174.598 174.700 -0.082 0.000 1.068 237 T CA -0.200 61.819 62.100 -0.134 0.000 1.018 237 T CB 1.176 69.983 68.868 -0.101 0.000 1.009 237 T HN 0.931 nan 8.240 nan 0.000 0.471 238 A N 4.144 126.929 122.820 -0.057 0.000 2.316 238 A HA 0.694 5.097 4.320 0.137 0.000 0.284 238 A C 0.130 177.713 177.584 -0.002 0.000 1.115 238 A CA -0.705 51.316 52.037 -0.026 0.000 0.812 238 A CB 0.456 19.447 19.000 -0.016 0.000 1.064 238 A HN 0.792 nan 8.150 nan 0.000 0.489 239 N N 1.369 120.066 118.700 -0.005 0.000 2.269 239 N HA 0.362 5.184 4.740 0.137 0.000 0.304 239 N C -1.362 174.153 175.510 0.009 0.000 1.072 239 N CA -0.528 52.521 53.050 -0.002 0.000 0.802 239 N CB 1.701 40.174 38.487 -0.024 0.000 1.348 239 N HN 0.638 nan 8.380 nan 0.000 0.484 240 D N 0.694 121.105 120.400 0.018 0.000 3.051 240 D HA -0.139 4.584 4.640 0.137 0.000 0.218 240 D C 1.241 177.564 176.300 0.039 0.000 1.129 240 D CA 0.421 54.431 54.000 0.018 0.000 0.868 240 D CB -1.254 39.544 40.800 -0.004 0.000 1.100 240 D HN 0.491 nan 8.370 nan 0.000 0.429 241 L N 0.052 121.317 121.223 0.069 0.000 1.961 241 L HA -0.098 4.325 4.340 0.137 0.000 0.210 241 L C 2.804 179.715 176.870 0.069 0.000 1.072 241 L CA 1.097 55.972 54.840 0.059 0.000 0.749 241 L CB -0.440 41.653 42.059 0.058 0.000 0.889 241 L HN 0.141 nan 8.230 nan 0.000 0.432 242 L N -0.306 120.992 121.223 0.125 0.000 2.275 242 L HA -0.085 4.338 4.340 0.137 0.000 0.215 242 L C 1.410 178.326 176.870 0.078 0.000 1.119 242 L CA 0.994 55.903 54.840 0.114 0.000 0.790 242 L CB -0.320 41.854 42.059 0.190 0.000 0.919 242 L HN 0.687 nan 8.230 nan 0.000 0.443 243 G N -0.432 108.406 108.800 0.062 0.000 2.159 243 G HA2 -0.256 3.786 3.960 0.137 0.000 0.227 243 G HA3 -0.256 3.786 3.960 0.137 0.000 0.227 243 G C 0.259 175.181 174.900 0.037 0.000 0.986 243 G CA -0.111 45.012 45.100 0.038 0.000 0.651 243 G HN 0.245 nan 8.290 nan 0.000 0.523 244 L N 1.051 122.298 121.223 0.040 0.000 3.096 244 L HA 0.323 4.745 4.340 0.137 0.000 0.247 244 L C 0.898 177.748 176.870 -0.033 0.000 1.321 244 L CA -0.415 54.443 54.840 0.030 0.000 1.044 244 L CB -0.080 42.019 42.059 0.066 0.000 1.434 244 L HN 0.219 nan 8.230 nan 0.000 0.533 245 N N 0.035 118.708 118.700 -0.045 0.000 2.644 245 N HA -0.203 4.619 4.740 0.137 0.000 0.248 245 N C -0.019 175.429 175.510 -0.105 0.000 1.150 245 N CA 1.286 54.292 53.050 -0.074 0.000 0.727 245 N CB -1.257 37.177 38.487 -0.089 0.000 1.091 245 N HN 0.642 nan 8.380 nan 0.000 0.556 246 D N 0.176 120.511 120.400 -0.109 0.000 2.382 246 D HA 0.202 4.925 4.640 0.137 0.000 0.240 246 D C 0.090 176.303 176.300 -0.145 0.000 1.146 246 D CA 0.423 54.293 54.000 -0.217 0.000 0.897 246 D CB 0.619 41.269 40.800 -0.251 0.000 1.197 246 D HN 0.022 nan 8.370 nan 0.000 0.432 247 T N 0.958 115.390 114.554 -0.203 0.000 2.879 247 T HA 0.460 4.892 4.350 0.137 0.000 0.290 247 T C -0.300 174.414 174.700 0.024 0.000 0.993 247 T CA -0.767 61.289 62.100 -0.072 0.000 0.975 247 T CB 1.147 69.963 68.868 -0.087 0.000 0.981 247 T HN 0.417 nan 8.240 nan 0.000 0.439 248 L N 2.723 124.009 121.223 0.106 0.000 2.349 248 L HA 0.825 5.248 4.340 0.137 0.000 0.278 248 L C -0.230 176.643 176.870 0.006 0.000 0.996 248 L CA -0.383 54.554 54.840 0.162 0.000 0.825 248 L CB 1.116 43.301 42.059 0.211 0.000 1.243 248 L HN 0.848 nan 8.230 nan 0.000 0.412 249 G N 5.788 114.570 108.800 -0.029 0.000 2.626 249 G HA2 0.543 4.586 3.960 0.137 0.000 0.304 249 G HA3 0.543 4.586 3.960 0.137 0.000 0.304 249 G C -1.196 173.536 174.900 -0.279 0.000 1.385 249 G CA -0.613 44.333 45.100 -0.257 0.000 0.957 249 G HN 0.659 nan 8.290 nan 0.000 0.504 250 L N 0.659 121.693 121.223 -0.316 0.000 2.257 250 L HA 0.670 5.092 4.340 0.137 0.000 0.290 250 L C -1.124 175.536 176.870 -0.350 0.000 1.044 250 L CA -1.224 53.495 54.840 -0.202 0.000 0.810 250 L CB 0.376 42.392 42.059 -0.071 0.000 1.193 250 L HN 0.370 nan 8.230 nan 0.000 0.425 251 Y N 4.817 125.130 120.300 0.023 0.000 2.330 251 Y HA 0.635 5.267 4.550 0.137 0.000 0.336 251 Y C 0.321 176.220 175.900 -0.000 0.000 1.036 251 Y CA -1.157 56.943 58.100 0.000 0.000 1.125 251 Y CB 1.508 39.957 38.460 -0.019 0.000 1.194 251 Y HN 0.557 nan 8.280 nan 0.000 0.469 252 I N 1.469 122.089 120.570 0.084 0.000 2.603 252 I HA 0.977 5.229 4.170 0.137 0.000 0.300 252 I C -0.494 175.545 176.117 -0.130 0.000 1.017 252 I CA -0.520 60.721 61.300 -0.098 0.000 1.098 252 I CB 1.808 39.711 38.000 -0.163 0.000 1.279 252 I HN 0.681 nan 8.210 nan 0.000 0.437 253 G N 5.557 114.206 108.800 -0.251 0.000 2.733 253 G HA2 0.567 4.610 3.960 0.137 0.000 0.297 253 G HA3 0.567 4.610 3.960 0.137 0.000 0.297 253 G C -1.857 172.838 174.900 -0.342 0.000 1.422 253 G CA -0.749 44.203 45.100 -0.245 0.000 0.942 253 G HN 0.974 nan 8.290 nan 0.000 0.510 254 N N 0.140 118.577 118.700 -0.438 0.000 2.284 254 N HA 0.459 5.281 4.740 0.137 0.000 0.289 254 N C -0.879 174.327 175.510 -0.506 0.000 1.179 254 N CA -0.994 51.790 53.050 -0.443 0.000 0.774 254 N CB 2.515 40.761 38.487 -0.401 0.000 1.548 254 N HN 0.607 nan 8.380 nan 0.000 0.473 255 R N 0.412 120.681 120.500 -0.385 0.000 2.459 255 R HA 0.313 4.735 4.340 0.137 0.000 0.281 255 R C -0.974 175.138 176.300 -0.314 0.000 1.050 255 R CA -0.469 55.449 56.100 -0.303 0.000 1.055 255 R CB 0.638 30.782 30.300 -0.259 0.000 1.045 255 R HN 0.725 nan 8.270 nan 0.000 0.495 256 Y N 2.753 123.005 120.300 -0.081 0.000 2.654 256 Y HA 0.505 5.137 4.550 0.137 0.000 0.327 256 Y C -1.488 174.763 175.900 0.586 0.000 1.122 256 Y CA -0.599 57.596 58.100 0.160 0.000 1.227 256 Y CB 1.447 40.106 38.460 0.331 0.000 1.370 256 Y HN 0.624 nan 8.280 nan 0.000 0.528 257 Y N 1.305 120.755 120.300 -1.418 0.000 2.527 257 Y HA 0.153 4.785 4.550 0.138 0.000 0.328 257 Y C 0.121 175.392 175.900 -1.047 0.000 1.216 257 Y CA -1.136 56.480 58.100 -0.807 0.000 1.152 257 Y CB 1.432 39.702 38.460 -0.318 0.000 1.342 257 Y HN 0.642 nan 8.280 nan 0.000 0.465 258 R N 0.663 120.924 120.500 -0.399 0.000 2.041 258 R HA 0.062 4.484 4.340 0.137 0.000 0.221 258 R C -0.239 176.025 176.300 -0.060 0.000 1.196 258 R CA 1.038 57.035 56.100 -0.172 0.000 0.969 258 R CB -0.117 30.119 30.300 -0.106 0.000 0.858 258 R HN 0.519 nan 8.270 nan 0.000 0.444 259 D N 1.043 121.398 120.400 -0.075 0.000 2.359 259 D HA 0.156 4.878 4.640 0.137 0.000 0.273 259 D C -1.382 174.977 176.300 0.100 0.000 1.362 259 D CA 0.628 54.629 54.000 0.002 0.000 1.010 259 D CB 0.675 41.460 40.800 -0.024 0.000 1.090 259 D HN 0.411 nan 8.370 nan 0.000 0.521 260 A N 2.117 125.015 122.820 0.130 0.000 2.332 260 A HA 0.768 5.170 4.320 0.137 0.000 0.300 260 A C 0.635 178.288 177.584 0.116 0.000 1.153 260 A CA 0.196 52.322 52.037 0.149 0.000 0.764 260 A CB 1.467 20.560 19.000 0.155 0.000 1.174 260 A HN 0.618 nan 8.150 nan 0.000 0.467 261 G N 1.054 109.925 108.800 0.119 0.000 2.250 261 G HA2 0.033 4.076 3.960 0.137 0.000 0.196 261 G HA3 0.033 4.076 3.960 0.137 0.000 0.196 261 G C -0.276 174.762 174.900 0.230 0.000 1.308 261 G CA -0.095 45.096 45.100 0.150 0.000 1.207 261 G HN 1.006 nan 8.290 nan 0.000 0.505 262 H N 1.243 120.349 119.070 0.060 0.000 2.750 262 H HA 0.325 4.963 4.556 0.137 0.000 0.239 262 H C -1.038 174.348 175.328 0.098 0.000 1.210 262 H CA -0.004 56.084 56.048 0.066 0.000 0.936 262 H CB 0.474 30.263 29.762 0.045 0.000 2.074 262 H HN 0.356 nan 8.280 nan 0.000 0.622 263 D N 1.040 121.553 120.400 0.187 0.000 2.408 263 D HA 0.587 5.309 4.640 0.137 0.000 0.243 263 D C -0.696 175.884 176.300 0.467 0.000 1.075 263 D CA -0.210 53.966 54.000 0.294 0.000 0.832 263 D CB 2.124 43.014 40.800 0.151 0.000 1.162 263 D HN 0.342 nan 8.370 nan 0.000 0.515 264 A N 2.486 125.444 122.820 0.230 0.000 2.594 264 A HA 0.718 5.120 4.320 0.137 0.000 0.295 264 A C -1.386 176.112 177.584 -0.144 0.000 1.071 264 A CA -0.752 51.225 52.037 -0.100 0.000 0.685 264 A CB 1.885 20.838 19.000 -0.080 0.000 1.285 264 A HN 0.493 nan 8.150 nan 0.000 0.405 265 E N 0.602 120.603 120.200 -0.330 0.000 2.274 265 E HA 0.617 5.049 4.350 0.137 0.000 0.269 265 E C -0.935 175.523 176.600 -0.236 0.000 0.891 265 E CA -0.477 55.797 56.400 -0.209 0.000 0.784 265 E CB 1.546 31.122 29.700 -0.208 0.000 1.225 265 E HN 0.805 nan 8.360 nan 0.000 0.412 266 R N 2.978 123.373 120.500 -0.175 0.000 2.690 266 R HA 0.454 4.877 4.340 0.137 0.000 0.269 266 R C -2.154 174.024 176.300 -0.204 0.000 1.037 266 R CA -0.475 55.491 56.100 -0.223 0.000 0.877 266 R CB 1.240 31.423 30.300 -0.196 0.000 1.255 266 R HN 0.672 nan 8.270 nan 0.000 0.467 267 N N 0.331 118.828 118.700 -0.339 0.000 3.049 267 N HA 0.316 5.138 4.740 0.137 0.000 0.244 267 N C -2.060 173.216 175.510 -0.390 0.000 1.203 267 N CA -0.772 52.150 53.050 -0.214 0.000 0.945 267 N CB 0.838 39.248 38.487 -0.128 0.000 1.616 267 N HN 0.412 nan 8.380 nan 0.000 0.505 268 Y N -0.524 119.802 120.300 0.044 0.000 2.602 268 Y HA 0.753 5.385 4.550 0.137 0.000 0.342 268 Y C -0.804 175.136 175.900 0.067 0.000 1.029 268 Y CA -0.984 57.153 58.100 0.062 0.000 1.080 268 Y CB 2.017 40.517 38.460 0.068 0.000 1.284 268 Y HN 0.661 nan 8.280 nan 0.000 0.485 269 D N 0.799 121.350 120.400 0.251 0.000 2.891 269 D HA 0.410 5.132 4.640 0.137 0.000 0.224 269 D C -2.076 174.340 176.300 0.193 0.000 1.321 269 D CA -0.208 53.909 54.000 0.195 0.000 0.929 269 D CB 1.552 42.470 40.800 0.198 0.000 1.551 269 D HN 0.311 nan 8.370 nan 0.000 0.574 270 L N 3.854 125.157 121.223 0.133 0.000 2.313 270 L HA 0.646 5.068 4.340 0.137 0.000 0.283 270 L C -1.155 175.791 176.870 0.127 0.000 1.013 270 L CA -0.304 54.599 54.840 0.104 0.000 0.816 270 L CB 1.171 43.266 42.059 0.060 0.000 1.236 270 L HN 0.509 nan 8.230 nan 0.000 0.419 271 M N 5.555 125.244 119.600 0.148 0.000 2.197 271 M HA 0.316 4.879 4.480 0.137 0.000 0.301 271 M C -1.661 174.761 176.300 0.204 0.000 0.987 271 M CA -0.655 54.742 55.300 0.162 0.000 0.921 271 M CB 2.092 34.800 32.600 0.179 0.000 1.569 271 M HN 0.393 nan 8.290 nan 0.000 0.431 272 Y N 1.208 121.525 120.300 0.029 0.000 2.364 272 Y HA 0.646 5.278 4.550 0.137 0.000 0.340 272 Y C -0.774 175.133 175.900 0.013 0.000 0.975 272 Y CA -0.810 57.300 58.100 0.015 0.000 1.089 272 Y CB 1.971 40.441 38.460 0.017 0.000 1.192 272 Y HN 0.674 nan 8.280 nan 0.000 0.454 273 S N 4.097 119.541 115.700 -0.427 0.000 2.557 273 S HA 0.778 5.331 4.470 0.137 0.000 0.291 273 S C -1.901 172.397 174.600 -0.504 0.000 1.116 273 S CA -0.550 57.443 58.200 -0.346 0.000 0.992 273 S CB 0.850 63.940 63.200 -0.183 0.000 1.028 273 S HN 0.416 nan 8.310 nan 0.000 0.484 274 V N 7.087 126.799 119.914 -0.337 0.000 2.445 274 V HA 0.460 4.663 4.120 0.137 0.000 0.283 274 V C -2.391 173.623 176.094 -0.134 0.000 1.014 274 V CA -1.589 60.556 62.300 -0.259 0.000 0.852 274 V CB 1.600 33.296 31.823 -0.211 0.000 1.021 274 V HN 0.688 nan 8.190 nan 0.000 0.435 275 P HA 0.460 nan 4.420 nan 0.000 0.282 275 P C -0.913 176.336 177.300 -0.085 0.000 1.249 275 P CA -0.344 62.702 63.100 -0.089 0.000 0.806 275 P CB 1.685 33.327 31.700 -0.097 0.000 0.984 276 L N 2.423 123.599 121.223 -0.078 0.000 2.470 276 L HA 0.423 4.846 4.340 0.137 0.000 0.253 276 L C 1.286 178.081 176.870 -0.124 0.000 1.163 276 L CA -0.347 54.410 54.840 -0.139 0.000 0.932 276 L CB 0.673 42.674 42.059 -0.098 0.000 1.213 276 L HN 0.737 nan 8.230 nan 0.000 0.485 277 G N 1.775 110.508 108.800 -0.111 0.000 2.950 277 G HA2 -0.343 3.700 3.960 0.137 0.000 0.299 277 G HA3 -0.343 3.700 3.960 0.137 0.000 0.299 277 G C 0.933 175.834 174.900 0.000 0.000 1.310 277 G CA 0.611 45.682 45.100 -0.048 0.000 0.994 277 G HN 0.521 nan 8.290 nan 0.000 0.575 278 R N 0.823 121.329 120.500 0.009 0.000 2.279 278 R HA 0.287 4.710 4.340 0.137 0.000 0.195 278 R C 1.428 177.746 176.300 0.029 0.000 0.905 278 R CA 0.881 57.000 56.100 0.032 0.000 1.044 278 R CB 0.471 30.796 30.300 0.041 0.000 1.056 278 R HN 0.689 nan 8.270 nan 0.000 0.535 279 T N -0.375 114.189 114.554 0.016 0.000 2.913 279 T HA 0.326 4.759 4.350 0.137 0.000 0.287 279 T C -0.226 174.478 174.700 0.006 0.000 1.008 279 T CA -0.575 61.538 62.100 0.021 0.000 1.067 279 T CB 1.788 70.672 68.868 0.027 0.000 0.996 279 T HN 0.060 nan 8.240 nan 0.000 0.513 280 R N 3.137 123.642 120.500 0.008 0.000 2.575 280 R HA 0.564 4.987 4.340 0.137 0.000 0.293 280 R C -1.310 174.985 176.300 -0.008 0.000 0.983 280 R CA -0.818 55.274 56.100 -0.014 0.000 0.887 280 R CB 1.212 31.498 30.300 -0.023 0.000 1.184 280 R HN 0.699 nan 8.270 nan 0.000 0.445 281 L N 3.371 124.583 121.223 -0.019 0.000 2.325 281 L HA 0.476 4.898 4.340 0.137 0.000 0.279 281 L C -0.504 176.352 176.870 -0.022 0.000 1.054 281 L CA -0.619 54.220 54.840 -0.002 0.000 0.804 281 L CB 1.590 43.660 42.059 0.017 0.000 1.200 281 L HN 0.496 nan 8.230 nan 0.000 0.436 282 D N 3.337 123.741 120.400 0.007 0.000 2.757 282 D HA 0.548 5.270 4.640 0.137 0.000 0.249 282 D C -1.006 175.330 176.300 0.060 0.000 1.168 282 D CA -0.335 53.673 54.000 0.013 0.000 0.870 282 D CB 2.759 43.554 40.800 -0.007 0.000 1.411 282 D HN 0.085 nan 8.370 nan 0.000 0.525 283 L N 1.796 123.080 121.223 0.102 0.000 2.334 283 L HA 0.428 4.850 4.340 0.137 0.000 0.276 283 L C 0.102 177.048 176.870 0.127 0.000 1.014 283 L CA -0.401 54.518 54.840 0.132 0.000 0.815 283 L CB 1.752 43.916 42.059 0.176 0.000 1.268 283 L HN 0.174 nan 8.230 nan 0.000 0.428 284 Q N 0.642 120.510 119.800 0.113 0.000 2.421 284 Q HA 0.835 5.257 4.340 0.137 0.000 0.280 284 Q C -1.278 174.777 176.000 0.091 0.000 1.085 284 Q CA -0.926 54.936 55.803 0.100 0.000 0.807 284 Q CB 3.010 31.792 28.738 0.074 0.000 1.405 284 Q HN 0.689 nan 8.270 nan 0.000 0.419 285 T N -1.830 112.760 114.554 0.060 0.000 2.971 285 T HA 0.773 5.205 4.350 0.137 0.000 0.304 285 T C -0.492 174.199 174.700 -0.015 0.000 1.038 285 T CA -0.938 61.154 62.100 -0.013 0.000 1.007 285 T CB 1.659 70.535 68.868 0.013 0.000 1.055 285 T HN 0.690 nan 8.240 nan 0.000 0.451 286 G N 1.169 109.931 108.800 -0.064 0.000 2.732 286 G HA2 0.572 4.615 3.960 0.137 0.000 0.295 286 G HA3 0.572 4.615 3.960 0.137 0.000 0.295 286 G C -2.213 172.727 174.900 0.066 0.000 1.456 286 G CA -0.760 44.354 45.100 0.023 0.000 1.050 286 G HN 0.741 nan 8.290 nan 0.000 0.525 287 Y N 2.721 123.026 120.300 0.007 0.000 2.346 287 Y HA 0.658 5.290 4.550 0.137 0.000 0.332 287 Y C -0.021 175.943 175.900 0.107 0.000 0.985 287 Y CA -1.104 57.010 58.100 0.023 0.000 1.112 287 Y CB 2.067 40.528 38.460 0.001 0.000 1.170 287 Y HN 0.742 nan 8.280 nan 0.000 0.447 288 S N 3.132 118.581 115.700 -0.417 0.000 2.568 288 S HA 0.948 5.501 4.470 0.137 0.000 0.293 288 S C -0.911 173.447 174.600 -0.403 0.000 1.089 288 S CA -0.471 57.555 58.200 -0.290 0.000 0.945 288 S CB 2.059 65.174 63.200 -0.142 0.000 1.077 288 S HN 0.792 nan 8.310 nan 0.000 0.485 289 T N -0.309 114.119 114.554 -0.210 0.000 2.956 289 T HA 0.688 5.120 4.350 0.137 0.000 0.312 289 T C -1.180 173.523 174.700 0.006 0.000 1.151 289 T CA -0.800 61.214 62.100 -0.144 0.000 1.024 289 T CB 0.914 69.686 68.868 -0.160 0.000 1.140 289 T HN 1.152 nan 8.240 nan 0.000 0.473 290 Y N -0.185 120.056 120.300 -0.098 0.000 2.512 290 Y HA 0.901 5.533 4.550 0.137 0.000 0.348 290 Y C -0.986 174.878 175.900 -0.059 0.000 0.990 290 Y CA -1.490 56.565 58.100 -0.075 0.000 1.033 290 Y CB 1.713 40.145 38.460 -0.048 0.000 1.259 290 Y HN 0.664 nan 8.280 nan 0.000 0.461 291 R N 2.523 123.024 120.500 0.002 0.000 2.513 291 R HA 0.550 4.972 4.340 0.137 0.000 0.301 291 R C -1.590 174.791 176.300 0.135 0.000 0.968 291 R CA -0.725 55.327 56.100 -0.081 0.000 0.872 291 R CB 1.425 31.536 30.300 -0.315 0.000 1.177 291 R HN 0.723 nan 8.270 nan 0.000 0.444 292 N N 2.059 120.887 118.700 0.212 0.000 2.331 292 N HA 0.322 5.145 4.740 0.137 0.000 0.280 292 N C -0.684 174.955 175.510 0.214 0.000 1.155 292 N CA -0.543 52.652 53.050 0.242 0.000 0.822 292 N CB 2.128 40.788 38.487 0.290 0.000 1.619 292 N HN 0.272 nan 8.380 nan 0.000 0.476 293 L N 0.435 121.754 121.223 0.159 0.000 2.577 293 L HA 0.464 4.886 4.340 0.137 0.000 0.225 293 L C 0.024 176.967 176.870 0.123 0.000 1.053 293 L CA 0.737 55.664 54.840 0.145 0.000 0.866 293 L CB 0.144 42.261 42.059 0.096 0.000 1.132 293 L HN 0.409 nan 8.230 nan 0.000 0.486 294 L N -0.147 121.126 121.223 0.083 0.000 2.354 294 L HA 0.421 4.844 4.340 0.137 0.000 0.269 294 L C 0.629 177.523 176.870 0.039 0.000 1.005 294 L CA -0.218 54.649 54.840 0.046 0.000 0.819 294 L CB 1.986 44.044 42.059 -0.001 0.000 1.311 294 L HN 0.065 nan 8.230 nan 0.000 0.423 295 K N -0.524 119.898 120.400 0.035 0.000 3.130 295 K HA 0.127 4.529 4.320 0.137 0.000 0.201 295 K C 0.534 177.139 176.600 0.008 0.000 1.858 295 K CA 0.371 56.663 56.287 0.009 0.000 1.442 295 K CB 0.988 33.490 32.500 0.004 0.000 2.171 295 K HN 0.543 nan 8.250 nan 0.000 0.617 296 T N -0.020 114.553 114.554 0.032 0.000 2.232 296 T HA 0.287 4.720 4.350 0.137 0.000 0.164 296 T C 0.907 175.641 174.700 0.057 0.000 0.764 296 T CA 0.565 62.684 62.100 0.033 0.000 0.938 296 T CB 0.660 69.546 68.868 0.030 0.000 2.863 296 T HN 0.271 nan 8.240 nan 0.000 0.384 297 R N 0.100 120.657 120.500 0.096 0.000 2.013 297 R HA 0.196 4.619 4.340 0.137 0.000 0.198 297 R C 1.794 178.172 176.300 0.130 0.000 1.407 297 R CA 0.599 56.760 56.100 0.101 0.000 1.140 297 R CB -1.151 29.217 30.300 0.114 0.000 1.011 297 R HN 0.603 nan 8.270 nan 0.000 0.472 298 Y N 2.002 122.331 120.300 0.048 0.000 2.537 298 Y HA 0.481 5.113 4.550 0.137 0.000 0.303 298 Y C -0.071 175.868 175.900 0.064 0.000 1.176 298 Y CA -0.107 58.023 58.100 0.049 0.000 1.273 298 Y CB -0.011 38.482 38.460 0.056 0.000 1.110 298 Y HN 0.564 nan 8.280 nan 0.000 0.518 299 G N 1.848 110.530 108.800 -0.197 0.000 3.326 299 G HA2 0.099 4.142 3.960 0.137 0.000 0.681 299 G HA3 0.099 4.142 3.960 0.137 0.000 0.681 299 G C -1.747 173.082 174.900 -0.119 0.000 1.255 299 G CA -1.026 43.877 45.100 -0.328 0.000 0.976 299 G HN 0.300 nan 8.290 nan 0.000 0.563 300 Q N 0.621 120.133 119.800 -0.481 0.000 2.394 300 Q HA 0.789 5.212 4.340 0.137 0.000 0.273 300 Q C -0.881 174.809 176.000 -0.517 0.000 1.089 300 Q CA -0.621 55.054 55.803 -0.215 0.000 0.812 300 Q CB 2.622 31.316 28.738 -0.073 0.000 1.353 300 Q HN 0.703 nan 8.270 nan 0.000 0.438 301 Y N -0.941 119.383 120.300 0.040 0.000 2.677 301 Y HA 0.259 4.891 4.550 0.137 0.000 0.334 301 Y C 0.158 176.099 175.900 0.069 0.000 1.154 301 Y CA -1.348 56.778 58.100 0.044 0.000 1.070 301 Y CB 1.562 40.059 38.460 0.062 0.000 1.294 301 Y HN 0.495 nan 8.280 nan 0.000 0.475 302 Q N 1.651 121.593 119.800 0.237 0.000 2.354 302 Q HA 0.587 5.009 4.340 0.137 0.000 0.244 302 Q C -0.869 175.290 176.000 0.264 0.000 0.969 302 Q CA -0.120 55.837 55.803 0.257 0.000 0.885 302 Q CB 1.442 30.276 28.738 0.160 0.000 1.241 302 Q HN 0.762 nan 8.270 nan 0.000 0.461 303 S N 0.411 116.264 115.700 0.255 0.000 2.543 303 S HA 0.811 5.363 4.470 0.137 0.000 0.274 303 S C -1.578 173.037 174.600 0.024 0.000 1.149 303 S CA -0.425 57.879 58.200 0.173 0.000 0.866 303 S CB 1.398 64.721 63.200 0.205 0.000 1.111 303 S HN 1.064 nan 8.310 nan 0.000 0.457 304 A N 0.799 123.553 122.820 -0.111 0.000 2.515 304 A HA 1.043 5.445 4.320 0.137 0.000 0.296 304 A C -0.018 177.179 177.584 -0.644 0.000 1.094 304 A CA -0.492 51.261 52.037 -0.475 0.000 0.718 304 A CB 1.417 20.240 19.000 -0.295 0.000 1.307 304 A HN 2.019 nan 8.150 nan 0.000 0.408 305 G N -0.295 107.766 108.800 -1.231 0.000 2.696 305 G HA2 0.541 4.583 3.960 0.137 0.000 0.295 305 G HA3 0.541 4.583 3.960 0.137 0.000 0.295 305 G C -1.692 173.083 174.900 -0.208 0.000 1.398 305 G CA -0.628 44.137 45.100 -0.559 0.000 0.920 305 G HN 0.830 nan 8.290 nan 0.000 0.492 306 N N -0.465 118.231 118.700 -0.007 0.000 2.533 306 N HA 0.523 5.346 4.740 0.137 0.000 0.289 306 N C -1.295 174.189 175.510 -0.043 0.000 1.103 306 N CA -0.359 52.654 53.050 -0.061 0.000 0.877 306 N CB 2.113 40.644 38.487 0.074 0.000 1.419 306 N HN 0.448 nan 8.380 nan 0.000 0.517 307 S N 2.343 117.958 115.700 -0.142 0.000 2.519 307 S HA 0.596 5.148 4.470 0.137 0.000 0.309 307 S C -1.036 173.519 174.600 -0.075 0.000 1.100 307 S CA -0.770 57.385 58.200 -0.075 0.000 1.059 307 S CB 0.473 63.646 63.200 -0.046 0.000 1.008 307 S HN 0.514 nan 8.310 nan 0.000 0.478 308 R N 2.091 122.603 120.500 0.020 0.000 2.711 308 R HA 0.757 5.179 4.340 0.137 0.000 0.284 308 R C -0.929 175.252 176.300 -0.199 0.000 0.968 308 R CA -0.902 55.186 56.100 -0.020 0.000 0.924 308 R CB 1.743 32.057 30.300 0.023 0.000 1.162 308 R HN 0.631 nan 8.270 nan 0.000 0.465 309 S N 1.131 116.598 115.700 -0.388 0.000 2.564 309 S HA 0.752 5.304 4.470 0.137 0.000 0.274 309 S C -0.998 173.241 174.600 -0.602 0.000 1.124 309 S CA -0.952 57.034 58.200 -0.357 0.000 0.869 309 S CB 1.148 64.289 63.200 -0.098 0.000 1.105 309 S HN 0.428 nan 8.310 nan 0.000 0.472 310 F N -0.062 119.929 119.950 0.068 0.000 2.556 310 F HA 0.851 5.460 4.527 0.137 0.000 0.314 310 F C 0.542 176.374 175.800 0.052 0.000 1.106 310 F CA -0.640 57.394 58.000 0.057 0.000 0.911 310 F CB 2.369 41.400 39.000 0.050 0.000 1.190 310 F HN 1.032 nan 8.300 nan 0.000 0.448 311 G N 1.846 110.775 108.800 0.215 0.000 2.620 311 G HA2 0.717 4.759 3.960 0.137 0.000 0.301 311 G HA3 0.717 4.759 3.960 0.137 0.000 0.301 311 G C -2.471 172.502 174.900 0.122 0.000 1.347 311 G CA -0.800 44.385 45.100 0.142 0.000 0.971 311 G HN 0.566 nan 8.290 nan 0.000 0.488 312 L N 0.652 121.933 121.223 0.097 0.000 2.410 312 L HA 0.738 5.160 4.340 0.137 0.000 0.270 312 L C -0.462 176.448 176.870 0.067 0.000 0.983 312 L CA -0.659 54.230 54.840 0.081 0.000 0.822 312 L CB 2.318 44.422 42.059 0.075 0.000 1.285 312 L HN 0.502 nan 8.230 nan 0.000 0.409 313 K N 3.498 123.932 120.400 0.057 0.000 2.613 313 K HA 0.784 5.186 4.320 0.137 0.000 0.248 313 K C -1.380 175.252 176.600 0.052 0.000 0.959 313 K CA -0.482 55.837 56.287 0.053 0.000 0.855 313 K CB 1.556 34.068 32.500 0.019 0.000 1.143 313 K HN 0.669 nan 8.250 nan 0.000 0.437 314 A N 2.512 125.374 122.820 0.071 0.000 2.301 314 A HA 0.508 4.910 4.320 0.137 0.000 0.298 314 A C -0.383 177.257 177.584 0.093 0.000 1.185 314 A CA -0.303 51.774 52.037 0.067 0.000 0.830 314 A CB 1.090 20.128 19.000 0.063 0.000 1.112 314 A HN 0.625 nan 8.150 nan 0.000 0.508 315 T N 1.272 115.871 114.554 0.075 0.000 2.971 315 T HA 0.637 5.069 4.350 0.137 0.000 0.304 315 T C -0.870 173.871 174.700 0.069 0.000 1.038 315 T CA -0.687 61.474 62.100 0.103 0.000 1.007 315 T CB 1.105 70.021 68.868 0.081 0.000 1.055 315 T HN 0.899 nan 8.240 nan 0.000 0.451 316 R N 4.083 124.626 120.500 0.070 0.000 2.513 316 R HA 0.556 4.979 4.340 0.137 0.000 0.301 316 R C -1.178 175.152 176.300 0.050 0.000 0.968 316 R CA -0.896 55.236 56.100 0.055 0.000 0.872 316 R CB 1.330 31.663 30.300 0.055 0.000 1.177 316 R HN 0.741 nan 8.270 nan 0.000 0.444 317 L N 7.323 128.578 121.223 0.053 0.000 2.404 317 L HA 0.188 4.610 4.340 0.137 0.000 0.277 317 L C 0.123 177.051 176.870 0.097 0.000 1.184 317 L CA -0.110 54.764 54.840 0.057 0.000 1.013 317 L CB 0.197 42.285 42.059 0.048 0.000 1.318 317 L HN 0.917 nan 8.230 nan 0.000 0.435 318 L N 4.910 126.229 121.223 0.160 0.000 2.201 318 L HA -0.094 4.328 4.340 0.137 0.000 0.212 318 L C -0.047 177.005 176.870 0.303 0.000 1.105 318 L CA 0.962 55.947 54.840 0.243 0.000 0.775 318 L CB -0.251 42.019 42.059 0.352 0.000 0.913 318 L HN 0.587 nan 8.230 nan 0.000 0.440 319 Y N -0.596 119.799 120.300 0.158 0.000 2.313 319 Y HA 0.412 5.044 4.550 0.137 0.000 0.320 319 Y C -0.275 175.623 175.900 -0.003 0.000 1.171 319 Y CA -1.186 56.941 58.100 0.045 0.000 1.093 319 Y CB 0.597 39.080 38.460 0.037 0.000 1.224 319 Y HN -0.184 nan 8.280 nan 0.000 0.421 320 R N 2.554 122.704 120.500 -0.582 0.000 2.603 320 R HA 0.628 5.050 4.340 0.137 0.000 0.225 320 R C -1.159 174.467 176.300 -1.124 0.000 1.300 320 R CA -0.330 55.332 56.100 -0.730 0.000 1.075 320 R CB 0.896 30.900 30.300 -0.494 0.000 1.663 320 R HN 0.891 nan 8.270 nan 0.000 0.546 321 D N -2.374 117.582 120.400 -0.741 0.000 2.738 321 D HA 0.016 4.739 4.640 0.137 0.000 0.308 321 D C 0.284 176.584 176.300 0.001 0.000 1.311 321 D CA -0.126 53.621 54.000 -0.421 0.000 0.799 321 D CB 1.429 42.080 40.800 -0.247 0.000 1.332 321 D HN 0.551 nan 8.370 nan 0.000 0.441 322 T N -0.964 113.714 114.554 0.208 0.000 2.803 322 T HA -0.189 4.243 4.350 0.137 0.000 0.269 322 T C 0.818 175.575 174.700 0.095 0.000 1.052 322 T CA 1.453 63.683 62.100 0.216 0.000 1.136 322 T CB 0.120 69.090 68.868 0.170 0.000 0.864 322 T HN 0.416 nan 8.240 nan 0.000 0.467 323 R N 0.797 121.325 120.500 0.047 0.000 2.569 323 R HA 0.467 4.890 4.340 0.137 0.000 0.429 323 R C -0.793 175.502 176.300 -0.009 0.000 0.994 323 R CA -0.578 55.534 56.100 0.021 0.000 1.089 323 R CB -0.543 29.788 30.300 0.053 0.000 1.420 323 R HN 0.282 nan 8.270 nan 0.000 0.615 324 S N -0.369 115.284 115.700 -0.079 0.000 2.720 324 S HA 0.418 4.971 4.470 0.137 0.000 0.278 324 S C -0.698 173.780 174.600 -0.204 0.000 1.172 324 S CA -1.011 57.120 58.200 -0.115 0.000 1.019 324 S CB 1.608 64.854 63.200 0.076 0.000 1.049 324 S HN 0.257 nan 8.310 nan 0.000 0.483 325 Q N 1.518 121.201 119.800 -0.194 0.000 2.306 325 Q HA 0.657 5.080 4.340 0.137 0.000 0.241 325 Q C -1.159 174.905 176.000 0.107 0.000 0.948 325 Q CA -0.280 55.457 55.803 -0.110 0.000 0.886 325 Q CB 0.924 29.602 28.738 -0.100 0.000 1.227 325 Q HN 0.701 nan 8.270 nan 0.000 0.457 326 F N 0.535 120.544 119.950 0.099 0.000 2.578 326 F HA 0.617 5.226 4.527 0.137 0.000 0.311 326 F C -1.201 174.699 175.800 0.166 0.000 1.094 326 F CA -0.300 57.864 58.000 0.273 0.000 0.923 326 F CB 1.773 41.050 39.000 0.461 0.000 1.230 326 F HN 0.613 nan 8.300 nan 0.000 0.450 327 S N 3.140 118.372 115.700 -0.779 0.000 2.570 327 S HA 0.842 5.395 4.470 0.137 0.000 0.270 327 S C -1.870 172.443 174.600 -0.479 0.000 1.149 327 S CA -0.925 57.037 58.200 -0.396 0.000 0.837 327 S CB 1.691 64.819 63.200 -0.120 0.000 1.124 327 S HN 0.612 nan 8.310 nan 0.000 0.465 328 V N 2.140 121.955 119.914 -0.165 0.000 2.789 328 V HA 0.763 4.965 4.120 0.137 0.000 0.311 328 V C -1.879 174.238 176.094 0.038 0.000 1.073 328 V CA -0.696 61.530 62.300 -0.123 0.000 0.921 328 V CB 1.828 33.616 31.823 -0.059 0.000 1.009 328 V HN 0.989 nan 8.190 nan 0.000 0.426 329 Y N 1.797 122.075 120.300 -0.037 0.000 2.421 329 Y HA 0.892 5.525 4.550 0.137 0.000 0.339 329 Y C -0.098 175.808 175.900 0.009 0.000 0.996 329 Y CA -1.127 56.967 58.100 -0.010 0.000 1.046 329 Y CB 1.810 40.264 38.460 -0.011 0.000 1.226 329 Y HN 0.669 nan 8.280 nan 0.000 0.445 330 G N 0.997 109.908 108.800 0.184 0.000 2.416 330 G HA2 0.612 4.654 3.960 0.137 0.000 0.324 330 G HA3 0.612 4.654 3.960 0.137 0.000 0.324 330 G C -0.897 174.098 174.900 0.158 0.000 1.194 330 G CA -0.798 44.379 45.100 0.128 0.000 0.922 330 G HN 1.164 nan 8.290 nan 0.000 0.467 331 G N 0.255 109.144 108.800 0.148 0.000 2.667 331 G HA2 0.591 4.633 3.960 0.137 0.000 0.298 331 G HA3 0.591 4.633 3.960 0.137 0.000 0.298 331 G C -1.589 173.359 174.900 0.080 0.000 1.377 331 G CA -0.643 44.526 45.100 0.117 0.000 0.964 331 G HN 0.759 nan 8.290 nan 0.000 0.493 332 L N 0.836 122.101 121.223 0.070 0.000 2.346 332 L HA 0.804 5.227 4.340 0.137 0.000 0.276 332 L C -0.454 176.462 176.870 0.076 0.000 1.006 332 L CA -0.833 54.044 54.840 0.063 0.000 0.817 332 L CB 1.908 44.001 42.059 0.057 0.000 1.272 332 L HN 0.384 nan 8.230 nan 0.000 0.421 333 K N 4.986 125.432 120.400 0.077 0.000 2.482 333 K HA 0.584 4.986 4.320 0.137 0.000 0.251 333 K C -1.896 174.784 176.600 0.133 0.000 0.936 333 K CA -0.607 55.741 56.287 0.102 0.000 0.791 333 K CB 1.785 34.329 32.500 0.074 0.000 1.213 333 K HN 0.499 nan 8.250 nan 0.000 0.428 334 L N 3.320 124.665 121.223 0.204 0.000 2.365 334 L HA 0.619 5.041 4.340 0.137 0.000 0.273 334 L C -0.278 176.759 176.870 0.277 0.000 1.000 334 L CA -0.878 54.115 54.840 0.256 0.000 0.819 334 L CB 1.952 44.193 42.059 0.304 0.000 1.284 334 L HN 0.393 nan 8.230 nan 0.000 0.418 335 R N 1.750 122.397 120.500 0.246 0.000 2.670 335 R HA 0.601 5.024 4.340 0.137 0.000 0.289 335 R C -1.102 175.312 176.300 0.191 0.000 0.965 335 R CA -0.800 55.424 56.100 0.206 0.000 0.899 335 R CB 2.568 33.005 30.300 0.229 0.000 1.173 335 R HN 0.558 nan 8.270 nan 0.000 0.456 336 Q N 1.590 121.464 119.800 0.124 0.000 2.394 336 Q HA 0.405 4.827 4.340 0.137 0.000 0.273 336 Q C -1.361 174.629 176.000 -0.017 0.000 1.089 336 Q CA -0.896 54.900 55.803 -0.011 0.000 0.812 336 Q CB 2.637 31.377 28.738 0.004 0.000 1.353 336 Q HN 0.532 nan 8.270 nan 0.000 0.438 337 N N 0.966 119.609 118.700 -0.095 0.000 2.229 337 N HA 0.464 5.287 4.740 0.137 0.000 0.298 337 N C -1.794 173.668 175.510 -0.080 0.000 1.114 337 N CA -0.629 52.404 53.050 -0.027 0.000 0.776 337 N CB 1.837 40.364 38.487 0.067 0.000 1.501 337 N HN 0.224 nan 8.380 nan 0.000 0.474 338 K N 0.894 121.271 120.400 -0.039 0.000 2.435 338 K HA 0.616 5.019 4.320 0.137 0.000 0.251 338 K C -1.407 175.109 176.600 -0.141 0.000 0.954 338 K CA -0.786 55.423 56.287 -0.131 0.000 0.820 338 K CB 1.903 34.350 32.500 -0.088 0.000 1.292 338 K HN 0.494 nan 8.250 nan 0.000 0.436 339 N N 0.229 118.706 118.700 -0.372 0.000 2.329 339 N HA 0.489 5.312 4.740 0.137 0.000 0.282 339 N C -1.811 173.383 175.510 -0.527 0.000 1.198 339 N CA -0.796 52.107 53.050 -0.244 0.000 0.790 339 N CB 1.414 39.890 38.487 -0.019 0.000 1.579 339 N HN 0.381 nan 8.380 nan 0.000 0.475 340 Y N 0.198 120.476 120.300 -0.035 0.000 2.457 340 Y HA 0.444 5.077 4.550 0.137 0.000 0.343 340 Y C 0.003 175.904 175.900 0.001 0.000 0.994 340 Y CA -0.787 57.301 58.100 -0.021 0.000 1.031 340 Y CB 1.965 40.405 38.460 -0.032 0.000 1.246 340 Y HN 0.378 nan 8.280 nan 0.000 0.449 341 L N 2.496 123.798 121.223 0.132 0.000 2.808 341 L HA 0.540 4.963 4.340 0.137 0.000 0.246 341 L C 0.874 177.816 176.870 0.120 0.000 1.153 341 L CA 0.558 55.455 54.840 0.095 0.000 0.956 341 L CB -0.120 41.928 42.059 -0.018 0.000 1.270 341 L HN 1.016 nan 8.230 nan 0.000 0.528 342 A N -0.039 122.874 122.820 0.154 0.000 5.953 342 A HA -0.268 4.135 4.320 0.137 0.000 0.267 342 A C 1.174 178.815 177.584 0.095 0.000 2.116 342 A CA 0.457 52.570 52.037 0.127 0.000 0.711 342 A CB -1.808 17.259 19.000 0.111 0.000 1.100 342 A HN 0.486 nan 8.150 nan 0.000 0.364 343 G N -1.102 107.746 108.800 0.080 0.000 3.302 343 G HA2 0.296 4.338 3.960 0.137 0.000 0.220 343 G HA3 0.296 4.338 3.960 0.137 0.000 0.220 343 G C 0.915 175.861 174.900 0.077 0.000 1.297 343 G CA 1.867 47.006 45.100 0.066 0.000 1.213 343 G HN 1.569 nan 8.290 nan 0.000 0.508 344 T N -0.405 114.202 114.554 0.089 0.000 2.755 344 T HA 0.092 4.524 4.350 0.137 0.000 0.251 344 T C 2.291 177.029 174.700 0.064 0.000 1.044 344 T CA 1.229 63.390 62.100 0.103 0.000 1.154 344 T CB 0.183 69.099 68.868 0.079 0.000 0.866 344 T HN 0.367 nan 8.240 nan 0.000 0.416 345 R N -1.565 118.957 120.500 0.036 0.000 4.650 345 R HA 0.497 4.920 4.340 0.137 0.000 0.128 345 R C 1.065 177.380 176.300 0.025 0.000 1.329 345 R CA -0.112 56.005 56.100 0.028 0.000 0.975 345 R CB 0.152 30.463 30.300 0.018 0.000 1.371 345 R HN 0.169 nan 8.270 nan 0.000 0.424 346 L N -1.017 120.214 121.223 0.014 0.000 3.610 346 L HA 0.325 4.747 4.340 0.137 0.000 0.178 346 L C -0.568 176.304 176.870 0.004 0.000 1.158 346 L CA 0.470 55.318 54.840 0.013 0.000 0.852 346 L CB -0.389 41.673 42.059 0.005 0.000 1.595 346 L HN 0.309 nan 8.230 nan 0.000 0.621 347 D N -0.036 120.352 120.400 -0.020 0.000 2.947 347 D HA -0.108 4.615 4.640 0.137 0.000 0.224 347 D C -0.353 175.899 176.300 -0.080 0.000 1.132 347 D CA 0.369 54.346 54.000 -0.039 0.000 0.801 347 D CB -1.568 39.216 40.800 -0.026 0.000 1.097 347 D HN 0.021 nan 8.370 nan 0.000 0.431 348 V N 0.419 120.266 119.914 -0.111 0.000 2.398 348 V HA 0.549 4.752 4.120 0.137 0.000 0.286 348 V C 0.468 176.443 176.094 -0.199 0.000 1.026 348 V CA -0.319 61.832 62.300 -0.247 0.000 0.868 348 V CB 2.158 33.845 31.823 -0.227 0.000 0.982 348 V HN 0.100 nan 8.190 nan 0.000 0.443 349 S N 3.059 118.612 115.700 -0.244 0.000 2.552 349 S HA 0.509 5.061 4.470 0.137 0.000 0.314 349 S C -0.202 174.291 174.600 -0.179 0.000 1.099 349 S CA -0.467 57.639 58.200 -0.156 0.000 1.070 349 S CB 1.548 64.691 63.200 -0.095 0.000 0.998 349 S HN 0.878 nan 8.310 nan 0.000 0.474 350 S N 4.088 119.698 115.700 -0.149 0.000 2.449 350 S HA 0.650 5.202 4.470 0.137 0.000 0.310 350 S C -1.175 173.273 174.600 -0.254 0.000 1.096 350 S CA -0.794 57.293 58.200 -0.189 0.000 1.095 350 S CB 0.252 63.369 63.200 -0.138 0.000 1.007 350 S HN 0.605 nan 8.310 nan 0.000 0.474 351 K N 3.347 123.503 120.400 -0.408 0.000 2.507 351 K HA 0.431 4.834 4.320 0.137 0.000 0.251 351 K C -1.697 174.404 176.600 -0.830 0.000 0.943 351 K CA -0.765 55.199 56.287 -0.540 0.000 0.794 351 K CB 1.285 33.567 32.500 -0.362 0.000 1.188 351 K HN 0.706 nan 8.250 nan 0.000 0.428 352 H N 1.115 119.841 119.070 -0.572 0.000 2.457 352 H HA 0.382 5.020 4.556 0.137 0.000 0.335 352 H C -1.232 173.747 175.328 -0.581 0.000 1.115 352 H CA -0.526 55.275 56.048 -0.413 0.000 1.219 352 H CB 0.903 30.561 29.762 -0.173 0.000 1.471 352 H HN 0.489 nan 8.280 nan 0.000 0.491 353 Y N 1.000 121.383 120.300 0.139 0.000 2.373 353 Y HA 0.358 4.990 4.550 0.137 0.000 0.327 353 Y C -0.551 175.394 175.900 0.076 0.000 1.036 353 Y CA -0.845 57.302 58.100 0.079 0.000 1.265 353 Y CB 1.535 40.019 38.460 0.040 0.000 1.108 353 Y HN 0.561 nan 8.280 nan 0.000 0.471 354 S N 3.461 119.276 115.700 0.192 0.000 2.475 354 S HA 0.548 5.100 4.470 0.137 0.000 0.298 354 S C -1.026 173.624 174.600 0.084 0.000 1.119 354 S CA -0.959 57.315 58.200 0.123 0.000 1.085 354 S CB 1.377 64.624 63.200 0.079 0.000 1.028 354 S HN 0.478 nan 8.310 nan 0.000 0.489 355 D N 1.089 121.525 120.400 0.060 0.000 2.732 355 D HA 0.513 5.236 4.640 0.137 0.000 0.229 355 D C -1.078 175.228 176.300 0.009 0.000 1.152 355 D CA -0.385 53.624 54.000 0.015 0.000 0.854 355 D CB 2.137 42.935 40.800 -0.003 0.000 1.590 355 D HN 0.248 nan 8.370 nan 0.000 0.468 356 V N 0.599 120.500 119.914 -0.021 0.000 2.864 356 V HA 0.622 4.824 4.120 0.137 0.000 0.314 356 V C -0.231 175.838 176.094 -0.041 0.000 1.073 356 V CA -0.245 62.050 62.300 -0.007 0.000 0.956 356 V CB 2.325 34.154 31.823 0.009 0.000 1.023 356 V HN 0.630 nan 8.190 nan 0.000 0.435 357 T N 2.571 117.129 114.554 0.007 0.000 2.991 357 T HA 0.620 5.053 4.350 0.137 0.000 0.303 357 T C -1.230 173.497 174.700 0.045 0.000 1.015 357 T CA -0.314 61.793 62.100 0.013 0.000 1.007 357 T CB 1.687 70.598 68.868 0.071 0.000 1.034 357 T HN 0.362 nan 8.240 nan 0.000 0.446 358 V N 2.264 122.179 119.914 0.003 0.000 2.638 358 V HA 0.928 5.130 4.120 0.137 0.000 0.306 358 V C 0.135 176.105 176.094 -0.208 0.000 1.052 358 V CA -0.481 61.778 62.300 -0.068 0.000 0.885 358 V CB 2.057 33.892 31.823 0.021 0.000 0.999 358 V HN 1.072 nan 8.190 nan 0.000 0.424 359 G N 4.468 112.932 108.800 -0.560 0.000 2.753 359 G HA2 0.673 4.715 3.960 0.137 0.000 0.297 359 G HA3 0.673 4.715 3.960 0.137 0.000 0.297 359 G C -1.201 173.242 174.900 -0.760 0.000 1.430 359 G CA -0.800 43.742 45.100 -0.931 0.000 1.040 359 G HN 0.527 nan 8.290 nan 0.000 0.530 360 M N 0.910 120.292 119.600 -0.363 0.000 2.409 360 M HA 0.630 5.193 4.480 0.137 0.000 0.329 360 M C -0.240 175.967 176.300 -0.155 0.000 1.180 360 M CA -0.791 54.352 55.300 -0.261 0.000 1.053 360 M CB 2.114 34.673 32.600 -0.068 0.000 1.586 360 M HN 0.535 nan 8.290 nan 0.000 0.461 361 Q N 2.158 121.831 119.800 -0.211 0.000 2.269 361 Q HA 0.438 4.860 4.340 0.137 0.000 0.263 361 Q C -2.329 173.573 176.000 -0.163 0.000 0.983 361 Q CA -0.635 55.097 55.803 -0.119 0.000 0.777 361 Q CB 1.917 30.690 28.738 0.058 0.000 1.273 361 Q HN 0.722 nan 8.270 nan 0.000 0.440 362 Y N 2.479 122.652 120.300 -0.211 0.000 2.499 362 Y HA 0.800 5.433 4.550 0.137 0.000 0.347 362 Y C -1.365 174.510 175.900 -0.042 0.000 0.987 362 Y CA -0.209 57.879 58.100 -0.019 0.000 1.044 362 Y CB 2.150 40.733 38.460 0.205 0.000 1.245 362 Y HN 0.785 nan 8.280 nan 0.000 0.461 363 S N 1.878 117.040 115.700 -0.896 0.000 2.570 363 S HA 0.871 5.424 4.470 0.137 0.000 0.270 363 S C -1.615 172.606 174.600 -0.631 0.000 1.149 363 S CA -0.727 57.131 58.200 -0.570 0.000 0.837 363 S CB 1.759 64.912 63.200 -0.077 0.000 1.124 363 S HN 0.826 nan 8.310 nan 0.000 0.465 364 T N 0.615 115.063 114.554 -0.177 0.000 3.172 364 T HA 0.438 4.870 4.350 0.137 0.000 0.320 364 T C -1.384 173.396 174.700 0.133 0.000 1.085 364 T CA -0.741 61.359 62.100 -0.001 0.000 1.052 364 T CB 1.398 70.371 68.868 0.175 0.000 1.107 364 T HN 0.547 nan 8.240 nan 0.000 0.458 365 Q N 2.476 122.323 119.800 0.078 0.000 2.678 365 Q HA 0.290 4.713 4.340 0.137 0.000 0.222 365 Q C 0.936 177.011 176.000 0.125 0.000 1.281 365 Q CA -0.427 55.425 55.803 0.082 0.000 0.994 365 Q CB 0.561 29.322 28.738 0.039 0.000 1.452 365 Q HN 0.496 nan 8.270 nan 0.000 0.570 366 R N 0.602 121.221 120.500 0.198 0.000 2.244 366 R HA 0.214 4.636 4.340 0.137 0.000 0.111 366 R C 0.981 177.377 176.300 0.160 0.000 0.601 366 R CA 0.619 56.856 56.100 0.228 0.000 1.800 366 R CB -0.419 30.127 30.300 0.409 0.000 0.620 366 R HN 0.587 nan 8.270 nan 0.000 0.671 367 G N -0.393 108.507 108.800 0.168 0.000 2.830 367 G HA2 -0.038 4.004 3.960 0.137 0.000 0.172 367 G HA3 -0.038 4.004 3.960 0.137 0.000 0.172 367 G C 0.831 175.793 174.900 0.104 0.000 1.782 367 G CA 0.561 45.733 45.100 0.120 0.000 0.900 367 G HN 0.656 nan 8.290 nan 0.000 0.389 368 A N -0.130 122.749 122.820 0.099 0.000 2.265 368 A HA 0.270 4.672 4.320 0.137 0.000 0.213 368 A C 0.599 178.254 177.584 0.118 0.000 1.255 368 A CA 0.142 52.231 52.037 0.088 0.000 0.862 368 A CB -0.433 18.596 19.000 0.049 0.000 0.852 368 A HN 0.333 nan 8.150 nan 0.000 0.484 369 N N -0.490 118.271 118.700 0.100 0.000 2.260 369 N HA 0.596 5.418 4.740 0.137 0.000 0.293 369 N C -1.211 174.177 175.510 -0.205 0.000 1.058 369 N CA 0.002 53.060 53.050 0.015 0.000 0.824 369 N CB 2.138 40.721 38.487 0.160 0.000 1.551 369 N HN 0.166 nan 8.380 nan 0.000 0.475 370 A N 1.974 124.588 122.820 -0.343 0.000 2.356 370 A HA 0.767 5.169 4.320 0.137 0.000 0.310 370 A C -1.724 175.692 177.584 -0.280 0.000 1.075 370 A CA -0.492 51.392 52.037 -0.255 0.000 0.746 370 A CB 0.838 19.802 19.000 -0.060 0.000 1.221 370 A HN 0.589 nan 8.150 nan 0.000 0.443 371 Y N 0.348 120.806 120.300 0.265 0.000 2.499 371 Y HA 0.708 5.340 4.550 0.137 0.000 0.347 371 Y C -0.697 175.372 175.900 0.282 0.000 0.987 371 Y CA -0.886 57.400 58.100 0.309 0.000 1.044 371 Y CB 2.277 40.897 38.460 0.267 0.000 1.245 371 Y HN 0.705 nan 8.280 nan 0.000 0.461 372 F N 0.885 121.018 119.950 0.305 0.000 2.581 372 F HA 0.846 5.455 4.527 0.137 0.000 0.311 372 F C -0.718 175.223 175.800 0.235 0.000 1.113 372 F CA -0.601 57.514 58.000 0.190 0.000 0.935 372 F CB 1.911 40.982 39.000 0.118 0.000 1.232 372 F HN 0.586 nan 8.300 nan 0.000 0.445 373 G N 3.664 112.207 108.800 -0.428 0.000 2.591 373 G HA2 0.485 4.527 3.960 0.137 0.000 0.306 373 G HA3 0.485 4.527 3.960 0.137 0.000 0.306 373 G C -2.451 172.089 174.900 -0.600 0.000 1.334 373 G CA -0.541 44.389 45.100 -0.283 0.000 0.981 373 G HN 0.588 nan 8.290 nan 0.000 0.491 374 D N 1.233 121.479 120.400 -0.257 0.000 2.757 374 D HA 0.485 5.207 4.640 0.137 0.000 0.249 374 D C -0.733 175.594 176.300 0.045 0.000 1.168 374 D CA -0.292 53.661 54.000 -0.079 0.000 0.870 374 D CB 2.061 42.906 40.800 0.075 0.000 1.411 374 D HN 0.144 nan 8.370 nan 0.000 0.525 375 L N 2.062 123.320 121.223 0.058 0.000 2.354 375 L HA 0.593 5.015 4.340 0.137 0.000 0.269 375 L C -0.053 176.862 176.870 0.076 0.000 1.005 375 L CA -0.630 54.265 54.840 0.092 0.000 0.819 375 L CB 1.943 44.076 42.059 0.123 0.000 1.311 375 L HN 0.535 nan 8.230 nan 0.000 0.423 376 S N 1.462 117.249 115.700 0.145 0.000 2.565 376 S HA 0.648 5.201 4.470 0.137 0.000 0.269 376 S C -1.369 173.364 174.600 0.222 0.000 1.153 376 S CA -0.722 57.544 58.200 0.111 0.000 0.835 376 S CB 2.391 65.653 63.200 0.104 0.000 1.122 376 S HN 0.396 nan 8.310 nan 0.000 0.462 377 F N 2.094 121.986 119.950 -0.097 0.000 2.518 377 F HA 0.708 5.317 4.527 0.137 0.000 0.323 377 F C -0.282 175.372 175.800 -0.243 0.000 1.129 377 F CA -0.043 57.724 58.000 -0.388 0.000 0.920 377 F CB 2.119 40.721 39.000 -0.663 0.000 1.160 377 F HN 0.954 nan 8.300 nan 0.000 0.440 378 T N 4.500 118.509 114.554 -0.908 0.000 2.807 378 T HA 0.613 5.046 4.350 0.137 0.000 0.279 378 T C -0.938 173.182 174.700 -0.966 0.000 0.993 378 T CA -0.745 60.953 62.100 -0.670 0.000 0.970 378 T CB 1.507 70.204 68.868 -0.284 0.000 0.950 378 T HN 0.925 nan 8.240 nan 0.000 0.441 379 R N 2.268 122.391 120.500 -0.628 0.000 2.670 379 R HA 0.646 5.069 4.340 0.137 0.000 0.289 379 R C 0.699 176.897 176.300 -0.170 0.000 0.965 379 R CA -0.077 55.790 56.100 -0.389 0.000 0.899 379 R CB 1.107 31.281 30.300 -0.210 0.000 1.173 379 R HN 1.200 nan 8.270 nan 0.000 0.456 380 G N 1.469 110.207 108.800 -0.104 0.000 3.015 380 G HA2 -0.228 3.814 3.960 0.137 0.000 0.286 380 G HA3 -0.228 3.814 3.960 0.137 0.000 0.286 380 G C -0.434 174.455 174.900 -0.017 0.000 0.270 380 G CA -0.213 44.867 45.100 -0.034 0.000 1.219 380 G HN 0.400 nan 8.290 nan 0.000 0.270 381 V N 4.257 124.177 119.914 0.009 0.000 2.465 381 V HA 0.612 4.814 4.120 0.137 0.000 0.279 381 V C 1.671 177.776 176.094 0.020 0.000 1.045 381 V CA 1.502 63.812 62.300 0.016 0.000 0.938 381 V CB 0.523 32.357 31.823 0.018 0.000 0.986 381 V HN 2.327 nan 8.190 nan 0.000 0.467 382 G N 4.687 113.502 108.800 0.024 0.000 4.610 382 G HA2 -0.292 3.750 3.960 0.137 0.000 0.323 382 G HA3 -0.292 3.750 3.960 0.137 0.000 0.323 382 G C 0.622 175.535 174.900 0.020 0.000 1.377 382 G CA 0.221 45.333 45.100 0.020 0.000 1.023 382 G HN 0.958 nan 8.290 nan 0.000 0.755 399 N N -1.291 117.428 118.700 0.032 0.000 2.482 399 N HA 0.458 5.280 4.740 0.137 0.000 0.260 399 N C -0.525 174.995 175.510 0.017 0.000 1.236 399 N CA 0.082 53.149 53.050 0.028 0.000 0.938 399 N CB 2.206 40.713 38.487 0.033 0.000 1.128 399 N HN 0.614 nan 8.380 nan 0.000 0.448 400 V N 0.926 120.840 119.914 0.000 0.000 2.663 400 V HA 0.417 4.620 4.120 0.137 0.000 0.286 400 V C -1.366 174.672 176.094 -0.093 0.000 1.085 400 V CA -0.409 61.873 62.300 -0.029 0.000 0.916 400 V CB 0.963 32.764 31.823 -0.036 0.000 1.039 400 V HN 0.809 nan 8.190 nan 0.000 0.453 401 S N 6.266 121.922 115.700 -0.073 0.000 2.519 401 S HA 0.933 5.485 4.470 0.137 0.000 0.309 401 S C -0.735 173.787 174.600 -0.130 0.000 1.100 401 S CA -0.961 57.131 58.200 -0.180 0.000 1.059 401 S CB 1.792 65.061 63.200 0.114 0.000 1.008 401 S HN 1.155 nan 8.310 nan 0.000 0.478 402 R N 1.414 121.724 120.500 -0.317 0.000 2.514 402 R HA 0.644 5.066 4.340 0.137 0.000 0.296 402 R C -1.504 174.725 176.300 -0.118 0.000 1.012 402 R CA -0.625 55.421 56.100 -0.090 0.000 0.897 402 R CB 0.157 30.440 30.300 -0.029 0.000 1.184 402 R HN 0.478 nan 8.270 nan 0.000 0.440 403 F N 1.694 121.777 119.950 0.222 0.000 2.450 403 F HA 0.326 4.935 4.527 0.137 0.000 0.339 403 F C 0.540 176.432 175.800 0.152 0.000 1.146 403 F CA 0.474 58.635 58.000 0.268 0.000 1.267 403 F CB 1.244 40.430 39.000 0.309 0.000 1.178 403 F HN 0.636 nan 8.300 nan 0.000 0.585 404 N N 0.228 119.082 118.700 0.255 0.000 2.455 404 N HA 0.572 5.395 4.740 0.137 0.000 0.285 404 N C -1.110 174.175 175.510 -0.376 0.000 1.080 404 N CA -0.473 52.514 53.050 -0.104 0.000 0.932 404 N CB 1.597 40.063 38.487 -0.035 0.000 1.610 404 N HN 0.753 nan 8.380 nan 0.000 0.493 405 G N 0.186 108.322 108.800 -1.108 0.000 2.672 405 G HA2 0.719 4.761 3.960 0.137 0.000 0.292 405 G HA3 0.719 4.761 3.960 0.137 0.000 0.292 405 G C -1.610 172.997 174.900 -0.489 0.000 1.375 405 G CA -0.643 43.885 45.100 -0.953 0.000 0.890 405 G HN 0.486 nan 8.290 nan 0.000 0.476 406 S N -0.322 115.355 115.700 -0.039 0.000 2.563 406 S HA 0.632 5.185 4.470 0.137 0.000 0.279 406 S C -1.064 173.722 174.600 0.311 0.000 1.155 406 S CA -0.772 57.528 58.200 0.166 0.000 0.928 406 S CB 1.127 64.431 63.200 0.173 0.000 1.107 406 S HN 0.646 nan 8.310 nan 0.000 0.462 407 L N 1.688 123.107 121.223 0.327 0.000 2.333 407 L HA 1.004 5.427 4.340 0.137 0.000 0.269 407 L C 0.009 177.110 176.870 0.385 0.000 1.010 407 L CA -0.955 54.114 54.840 0.382 0.000 0.818 407 L CB 1.917 44.165 42.059 0.315 0.000 1.306 407 L HN 0.995 nan 8.230 nan 0.000 0.430 408 A N 1.304 124.408 122.820 0.475 0.000 2.572 408 A HA 0.759 5.161 4.320 0.137 0.000 0.295 408 A C -2.438 175.422 177.584 0.460 0.000 1.072 408 A CA -0.378 51.863 52.037 0.339 0.000 0.691 408 A CB 1.758 20.836 19.000 0.130 0.000 1.291 408 A HN 0.742 nan 8.150 nan 0.000 0.404 409 W N 1.446 122.844 121.300 0.163 0.000 3.439 409 W HA 0.625 5.367 4.660 0.137 0.000 0.323 409 W C -0.927 175.641 176.519 0.082 0.000 1.174 409 W CA 0.052 57.483 57.345 0.144 0.000 1.224 409 W CB 1.350 31.006 29.460 0.327 0.000 1.348 409 W HN 1.194 nan 8.180 nan 0.000 0.498 410 T N 2.682 117.034 114.554 -0.337 0.000 2.906 410 T HA 0.693 5.126 4.350 0.137 0.000 0.295 410 T C -1.322 173.118 174.700 -0.434 0.000 1.061 410 T CA -1.055 60.739 62.100 -0.510 0.000 1.000 410 T CB 2.249 70.967 68.868 -0.251 0.000 1.103 410 T HN 0.711 nan 8.240 nan 0.000 0.486 411 R N 1.661 121.974 120.500 -0.312 0.000 2.439 411 R HA 0.411 4.834 4.340 0.137 0.000 0.310 411 R C -1.644 174.724 176.300 0.113 0.000 0.955 411 R CA -0.927 55.165 56.100 -0.013 0.000 0.853 411 R CB 1.224 31.563 30.300 0.065 0.000 1.171 411 R HN 0.890 nan 8.270 nan 0.000 0.449 412 Y N 7.080 127.377 120.300 -0.004 0.000 2.454 412 Y HA 0.339 4.971 4.550 0.137 0.000 0.345 412 Y C -1.001 174.916 175.900 0.027 0.000 0.970 412 Y CA -0.940 57.164 58.100 0.006 0.000 1.204 412 Y CB 0.674 39.132 38.460 -0.004 0.000 1.122 412 Y HN 0.518 nan 8.280 nan 0.000 0.514 413 M N 5.285 124.952 119.600 0.112 0.000 2.724 413 M HA 0.778 5.341 4.480 0.137 0.000 0.310 413 M C -0.963 175.307 176.300 -0.049 0.000 1.217 413 M CA -0.965 54.308 55.300 -0.046 0.000 0.894 413 M CB 2.254 34.872 32.600 0.030 0.000 1.719 413 M HN 0.545 nan 8.290 nan 0.000 0.479 414 A N 1.954 124.726 122.820 -0.080 0.000 2.522 414 A HA 0.703 5.105 4.320 0.137 0.000 0.285 414 A C -0.953 176.624 177.584 -0.012 0.000 1.198 414 A CA -0.662 51.357 52.037 -0.030 0.000 0.742 414 A CB 0.312 19.270 19.000 -0.070 0.000 1.176 414 A HN 0.659 nan 8.150 nan 0.000 0.444 415 L N 1.308 122.539 121.223 0.012 0.000 2.456 415 L HA 0.470 4.892 4.340 0.137 0.000 0.246 415 L C 1.370 178.247 176.870 0.012 0.000 1.238 415 L CA 0.461 55.308 54.840 0.011 0.000 0.826 415 L CB 0.133 42.203 42.059 0.018 0.000 1.150 415 L HN 0.748 nan 8.230 nan 0.000 0.514 416 A N 0.687 123.513 122.820 0.010 0.000 2.541 416 A HA 0.443 4.845 4.320 0.137 0.000 0.293 416 A C 1.116 178.707 177.584 0.011 0.000 1.307 416 A CA 0.382 52.423 52.037 0.007 0.000 0.978 416 A CB -1.550 17.454 19.000 0.005 0.000 1.111 416 A HN 1.194 nan 8.150 nan 0.000 0.535 417 G N 0.983 109.791 108.800 0.012 0.000 2.132 417 G HA2 -0.155 3.887 3.960 0.137 0.000 0.228 417 G HA3 -0.155 3.887 3.960 0.137 0.000 0.228 417 G C -0.112 174.805 174.900 0.029 0.000 1.000 417 G CA 0.308 45.419 45.100 0.017 0.000 0.693 417 G HN 0.878 nan 8.290 nan 0.000 0.515 418 Q N -0.584 119.239 119.800 0.038 0.000 2.284 418 Q HA 0.351 4.773 4.340 0.137 0.000 0.269 418 Q C -3.014 173.042 176.000 0.094 0.000 1.026 418 Q CA -1.491 54.346 55.803 0.057 0.000 0.831 418 Q CB 3.186 31.949 28.738 0.041 0.000 1.322 418 Q HN 0.125 nan 8.270 nan 0.000 0.419 419 P HA 0.255 nan 4.420 nan 0.000 0.282 419 P C -0.693 176.734 177.300 0.212 0.000 1.274 419 P CA -0.197 63.086 63.100 0.305 0.000 0.770 419 P CB 0.542 32.489 31.700 0.412 0.000 0.867 420 I N 3.373 124.075 120.570 0.219 0.000 2.530 420 I HA 0.365 4.617 4.170 0.137 0.000 0.297 420 I C -1.066 175.178 176.117 0.211 0.000 1.011 420 I CA -0.962 60.438 61.300 0.166 0.000 1.107 420 I CB 1.846 39.921 38.000 0.125 0.000 1.285 420 I HN 0.355 nan 8.210 nan 0.000 0.436 421 Q N 7.011 126.897 119.800 0.144 0.000 2.377 421 Q HA 0.363 4.786 4.340 0.137 0.000 0.271 421 Q C -1.557 174.518 176.000 0.126 0.000 1.077 421 Q CA -0.700 55.170 55.803 0.113 0.000 0.820 421 Q CB 3.138 31.866 28.738 -0.017 0.000 1.347 421 Q HN 0.686 nan 8.270 nan 0.000 0.444 422 W N 1.415 122.635 121.300 -0.133 0.000 2.739 422 W HA 0.708 5.451 4.660 0.137 0.000 0.331 422 W C -1.940 174.371 176.519 -0.347 0.000 1.049 422 W CA -0.563 56.662 57.345 -0.199 0.000 1.234 422 W CB 1.784 31.111 29.460 -0.221 0.000 1.404 422 W HN 0.700 nan 8.180 nan 0.000 0.477 423 A N 4.005 126.274 122.820 -0.918 0.000 2.357 423 A HA 0.671 5.073 4.320 0.137 0.000 0.295 423 A C -1.265 175.924 177.584 -0.657 0.000 1.121 423 A CA -0.411 51.237 52.037 -0.648 0.000 0.742 423 A CB 1.359 20.095 19.000 -0.440 0.000 1.181 423 A HN 0.375 nan 8.150 nan 0.000 0.454 424 S N 1.521 117.028 115.700 -0.322 0.000 2.473 424 S HA 0.677 5.229 4.470 0.137 0.000 0.307 424 S C -0.523 174.026 174.600 -0.086 0.000 1.094 424 S CA -0.542 57.552 58.200 -0.177 0.000 1.070 424 S CB 1.503 65.034 63.200 0.551 0.000 1.019 424 S HN 0.821 nan 8.310 nan 0.000 0.480 425 Q N 2.767 122.413 119.800 -0.257 0.000 2.315 425 Q HA 0.771 5.194 4.340 0.137 0.000 0.273 425 Q C -2.038 173.899 176.000 -0.105 0.000 1.053 425 Q CA -0.764 54.980 55.803 -0.098 0.000 0.817 425 Q CB 1.648 30.297 28.738 -0.148 0.000 1.326 425 Q HN 0.659 nan 8.270 nan 0.000 0.423 426 L N 1.954 123.209 121.223 0.054 0.000 2.327 426 L HA 1.016 5.438 4.340 0.137 0.000 0.258 426 L C -1.172 175.802 176.870 0.174 0.000 1.024 426 L CA -0.287 54.619 54.840 0.110 0.000 0.825 426 L CB 2.537 44.705 42.059 0.182 0.000 1.386 426 L HN 0.752 nan 8.230 nan 0.000 0.417 427 G N 1.387 110.316 108.800 0.216 0.000 2.703 427 G HA2 0.628 4.670 3.960 0.137 0.000 0.294 427 G HA3 0.628 4.670 3.960 0.137 0.000 0.294 427 G C -1.915 173.128 174.900 0.239 0.000 1.451 427 G CA -0.203 45.015 45.100 0.196 0.000 0.869 427 G HN 0.946 nan 8.290 nan 0.000 0.516 428 F N -1.565 118.395 119.950 0.018 0.000 2.741 428 F HA 0.843 5.452 4.527 0.137 0.000 0.311 428 F C -1.291 174.406 175.800 -0.171 0.000 1.149 428 F CA -1.173 56.728 58.000 -0.164 0.000 0.930 428 F CB 1.703 40.663 39.000 -0.065 0.000 1.312 428 F HN 0.604 nan 8.300 nan 0.000 0.450 429 Q N 1.547 121.304 119.800 -0.071 0.000 2.359 429 Q HA 0.420 4.842 4.340 0.137 0.000 0.274 429 Q C -2.315 173.829 176.000 0.241 0.000 1.074 429 Q CA -0.984 54.841 55.803 0.037 0.000 0.810 429 Q CB 3.588 32.256 28.738 -0.117 0.000 1.342 429 Q HN 0.916 nan 8.270 nan 0.000 0.427 430 Y N 0.947 121.385 120.300 0.228 0.000 2.406 430 Y HA 0.546 5.178 4.550 0.137 0.000 0.340 430 Y C -0.571 175.448 175.900 0.200 0.000 0.975 430 Y CA -0.161 58.070 58.100 0.218 0.000 1.056 430 Y CB 2.041 40.674 38.460 0.288 0.000 1.210 430 Y HN 0.753 nan 8.280 nan 0.000 0.448 431 S N 4.119 120.215 115.700 0.661 0.000 3.636 431 S HA 0.517 5.069 4.470 0.137 0.000 0.304 431 S C -1.820 172.950 174.600 0.284 0.000 1.165 431 S CA -0.780 57.632 58.200 0.353 0.000 1.244 431 S CB 1.006 64.316 63.200 0.183 0.000 1.621 431 S HN 0.836 nan 8.310 nan 0.000 0.537 432 R N 1.387 121.984 120.500 0.161 0.000 2.905 432 R HA 0.602 5.025 4.340 0.137 0.000 0.260 432 R C -0.978 175.363 176.300 0.067 0.000 1.086 432 R CA -0.561 55.610 56.100 0.119 0.000 0.978 432 R CB 0.341 30.701 30.300 0.101 0.000 1.215 432 R HN 0.626 nan 8.270 nan 0.000 0.480 433 Q N 1.037 120.868 119.800 0.052 0.000 2.333 433 Q HA -0.003 4.420 4.340 0.137 0.000 0.299 433 Q C -0.957 174.999 176.000 -0.074 0.000 1.067 433 Q CA 1.036 56.834 55.803 -0.008 0.000 0.943 433 Q CB 0.623 29.358 28.738 -0.004 0.000 1.233 433 Q HN 0.594 nan 8.270 nan 0.000 0.401 434 Q N 1.542 121.280 119.800 -0.103 0.000 3.156 434 Q HA 0.501 4.923 4.340 0.137 0.000 0.301 434 Q C -0.857 175.065 176.000 -0.130 0.000 1.026 434 Q CA -0.702 55.048 55.803 -0.089 0.000 0.827 434 Q CB 0.662 29.374 28.738 -0.044 0.000 1.490 434 Q HN 0.623 nan 8.270 nan 0.000 0.492 435 L N -0.510 120.640 121.223 -0.120 0.000 2.578 435 L HA 0.426 4.848 4.340 0.137 0.000 0.193 435 L C 0.350 177.150 176.870 -0.117 0.000 1.422 435 L CA 0.700 55.458 54.840 -0.137 0.000 2.947 435 L CB -0.526 41.418 42.059 -0.192 0.000 2.780 435 L HN 0.654 nan 8.230 nan 0.000 1.031 436 L N 0.528 121.667 121.223 -0.140 0.000 3.218 436 L HA 0.276 4.698 4.340 0.137 0.000 0.279 436 L C 1.107 177.902 176.870 -0.126 0.000 1.287 436 L CA -0.170 54.602 54.840 -0.113 0.000 1.024 436 L CB -0.044 41.951 42.059 -0.106 0.000 1.409 436 L HN 0.353 nan 8.230 nan 0.000 0.580 437 N N 0.362 118.975 118.700 -0.145 0.000 2.396 437 N HA -0.132 4.691 4.740 0.137 0.000 0.191 437 N C 1.123 176.613 175.510 -0.034 0.000 1.015 437 N CA 0.637 53.629 53.050 -0.096 0.000 0.893 437 N CB 0.050 38.475 38.487 -0.102 0.000 0.956 437 N HN 0.300 nan 8.380 nan 0.000 0.445 438 S N -0.909 114.774 115.700 -0.029 0.000 2.680 438 S HA 0.002 4.555 4.470 0.137 0.000 0.249 438 S C -0.147 174.507 174.600 0.090 0.000 1.358 438 S CA -0.029 58.190 58.200 0.032 0.000 0.963 438 S CB 0.298 63.504 63.200 0.010 0.000 0.984 438 S HN 0.323 nan 8.310 nan 0.000 0.584 439 Y N 0.792 121.080 120.300 -0.021 0.000 2.462 439 Y HA 0.455 5.087 4.550 0.137 0.000 0.346 439 Y C -0.426 175.468 175.900 -0.010 0.000 0.976 439 Y CA -0.630 57.463 58.100 -0.011 0.000 1.044 439 Y CB 1.216 39.683 38.460 0.012 0.000 1.230 439 Y HN 0.506 nan 8.280 nan 0.000 0.455 440 Q N 7.913 127.316 119.800 -0.662 0.000 2.347 440 Q HA 0.412 4.835 4.340 0.137 0.000 0.265 440 Q C -1.426 174.293 176.000 -0.467 0.000 1.024 440 Q CA -0.652 54.917 55.803 -0.390 0.000 0.731 440 Q CB 0.820 29.399 28.738 -0.266 0.000 1.245 440 Q HN 0.859 nan 8.270 nan 0.000 0.472 441 I N 1.495 121.939 120.570 -0.210 0.000 2.448 441 I HA 0.420 4.672 4.170 0.137 0.000 0.284 441 I C -0.252 175.826 176.117 -0.065 0.000 1.135 441 I CA -0.353 60.887 61.300 -0.100 0.000 1.207 441 I CB 0.598 38.646 38.000 0.080 0.000 1.548 441 I HN 0.382 nan 8.210 nan 0.000 0.543 442 T N 2.169 116.656 114.554 -0.111 0.000 2.591 442 T HA 0.759 5.192 4.350 0.137 0.000 0.274 442 T C 0.075 174.689 174.700 -0.142 0.000 0.945 442 T CA 0.336 62.367 62.100 -0.115 0.000 1.087 442 T CB 1.220 70.013 68.868 -0.125 0.000 1.416 442 T HN 0.245 nan 8.240 nan 0.000 0.514 443 V N 0.044 119.862 119.914 -0.159 0.000 3.513 443 V HA 0.797 5.000 4.120 0.137 0.000 0.297 443 V C 1.172 177.136 176.094 -0.218 0.000 1.058 443 V CA -0.584 61.612 62.300 -0.173 0.000 1.003 443 V CB -0.271 31.447 31.823 -0.176 0.000 1.236 443 V HN 1.082 nan 8.190 nan 0.000 0.436 444 G N 0.227 108.876 108.800 -0.252 0.000 2.363 444 G HA2 0.406 4.448 3.960 0.137 0.000 0.285 444 G HA3 0.406 4.448 3.960 0.137 0.000 0.285 444 G C 0.392 175.140 174.900 -0.253 0.000 1.084 444 G CA 0.883 45.845 45.100 -0.231 0.000 1.216 444 G HN 1.272 nan 8.290 nan 0.000 0.429 445 D N 1.156 121.433 120.400 -0.204 0.000 2.347 445 D HA 0.382 5.104 4.640 0.137 0.000 0.215 445 D C 1.109 177.308 176.300 -0.169 0.000 0.976 445 D CA 1.075 54.965 54.000 -0.184 0.000 0.884 445 D CB -0.113 40.591 40.800 -0.161 0.000 0.915 445 D HN 0.821 nan 8.370 nan 0.000 0.526 446 E N -1.215 118.877 120.200 -0.180 0.000 2.145 446 E HA 0.563 4.996 4.350 0.137 0.000 0.262 446 E C -0.725 175.779 176.600 -0.159 0.000 0.883 446 E CA -0.466 55.836 56.400 -0.163 0.000 0.748 446 E CB 0.072 29.666 29.700 -0.178 0.000 1.140 446 E HN 1.013 nan 8.360 nan 0.000 0.417 447 Y N 0.971 121.210 120.300 -0.101 0.000 2.700 447 Y HA 0.735 5.368 4.550 0.137 0.000 0.333 447 Y C 0.871 176.736 175.900 -0.059 0.000 1.036 447 Y CA -0.672 57.392 58.100 -0.059 0.000 1.287 447 Y CB -0.120 38.363 38.460 0.039 0.000 1.132 447 Y HN 1.059 nan 8.280 nan 0.000 0.510 448 T N 1.250 115.748 114.554 -0.094 0.000 2.907 448 T HA 0.781 5.213 4.350 0.137 0.000 0.284 448 T C 0.735 175.401 174.700 -0.056 0.000 1.004 448 T CA 0.160 62.207 62.100 -0.088 0.000 1.063 448 T CB 0.581 69.372 68.868 -0.127 0.000 0.992 448 T HN 1.768 nan 8.240 nan 0.000 0.483 449 V N 1.456 121.345 119.914 -0.041 0.000 3.882 449 V HA 0.775 4.977 4.120 0.137 0.000 0.271 449 V C 1.838 177.912 176.094 -0.033 0.000 1.026 449 V CA 0.521 62.810 62.300 -0.020 0.000 0.841 449 V CB -1.100 30.720 31.823 -0.004 0.000 1.206 449 V HN 2.094 nan 8.190 nan 0.000 0.404 450 R N -0.513 119.975 120.500 -0.019 0.000 3.225 450 R HA 0.233 4.655 4.340 0.137 0.000 0.245 450 R C 2.235 178.510 176.300 -0.042 0.000 0.928 450 R CA 2.009 58.093 56.100 -0.026 0.000 0.632 450 R CB -2.537 27.738 30.300 -0.041 0.000 1.038 450 R HN 3.113 nan 8.270 nan 0.000 0.461 451 G N -5.416 103.368 108.800 -0.026 0.000 2.241 451 G HA2 0.292 4.334 3.960 0.137 0.000 0.244 451 G HA3 0.292 4.334 3.960 0.137 0.000 0.244 451 G C 0.585 175.462 174.900 -0.039 0.000 0.998 451 G CA 1.490 46.573 45.100 -0.029 0.000 0.621 451 G HN 2.530 nan 8.290 nan 0.000 0.519 452 Y N -1.062 119.201 120.300 -0.061 0.000 2.634 452 Y HA 0.859 5.491 4.550 0.137 0.000 0.340 452 Y C -0.027 175.794 175.900 -0.132 0.000 1.058 452 Y CA 0.043 58.085 58.100 -0.098 0.000 1.081 452 Y CB 1.041 39.425 38.460 -0.128 0.000 1.295 452 Y HN 1.525 nan 8.280 nan 0.000 0.487 453 N N -0.449 118.126 118.700 -0.208 0.000 2.519 453 N HA 0.865 5.688 4.740 0.137 0.000 0.286 453 N C -0.780 174.502 175.510 -0.381 0.000 1.079 453 N CA 0.136 52.980 53.050 -0.344 0.000 0.878 453 N CB 0.806 38.931 38.487 -0.603 0.000 1.375 453 N HN 2.254 nan 8.380 nan 0.000 0.514 454 L N -0.968 120.065 121.223 -0.316 0.000 2.216 454 L HA 1.151 5.573 4.340 0.137 0.000 0.260 454 L C 0.755 177.448 176.870 -0.295 0.000 1.036 454 L CA -0.505 54.141 54.840 -0.324 0.000 0.914 454 L CB 0.176 42.062 42.059 -0.290 0.000 1.501 454 L HN 1.631 nan 8.230 nan 0.000 0.485 455 R N -2.168 118.167 120.500 -0.274 0.000 2.829 455 R HA 0.822 5.244 4.340 0.137 0.000 0.283 455 R C 0.270 176.438 176.300 -0.221 0.000 1.013 455 R CA 1.049 57.004 56.100 -0.242 0.000 0.848 455 R CB 0.092 30.243 30.300 -0.248 0.000 1.291 455 R HN 2.604 nan 8.270 nan 0.000 0.496 456 T N -1.481 112.963 114.554 -0.183 0.000 3.115 456 T HA 0.732 5.164 4.350 0.137 0.000 0.256 456 T C 1.205 175.840 174.700 -0.109 0.000 0.970 456 T CA 2.010 64.022 62.100 -0.147 0.000 1.010 456 T CB 0.095 68.881 68.868 -0.136 0.000 1.151 456 T HN 2.017 nan 8.240 nan 0.000 0.479 457 S N -0.402 115.231 115.700 -0.111 0.000 2.811 457 S HA 0.805 5.358 4.470 0.137 0.000 0.311 457 S C 0.024 174.584 174.600 -0.067 0.000 1.152 457 S CA 0.154 58.311 58.200 -0.073 0.000 0.864 457 S CB -0.021 63.123 63.200 -0.093 0.000 1.226 457 S HN 0.944 nan 8.310 nan 0.000 0.541 458 Q N 0.588 120.369 119.800 -0.032 0.000 2.286 458 Q HA 0.666 5.088 4.340 0.137 0.000 0.257 458 Q C 0.127 176.108 176.000 -0.031 0.000 0.941 458 Q CA -0.481 55.319 55.803 -0.006 0.000 0.912 458 Q CB 0.004 28.762 28.738 0.034 0.000 1.192 458 Q HN 0.847 nan 8.270 nan 0.000 0.410 459 S N 0.305 115.998 115.700 -0.012 0.000 2.672 459 S HA 0.868 5.421 4.470 0.137 0.000 0.276 459 S C 1.381 175.984 174.600 0.006 0.000 1.207 459 S CA 0.310 58.501 58.200 -0.015 0.000 1.002 459 S CB 1.483 64.690 63.200 0.012 0.000 0.998 459 S HN 1.930 nan 8.310 nan 0.000 0.542 460 G N 1.521 110.329 108.800 0.014 0.000 3.211 460 G HA2 -0.208 3.834 3.960 0.137 0.000 0.206 460 G HA3 -0.208 3.834 3.960 0.137 0.000 0.206 460 G C -0.710 174.166 174.900 -0.039 0.000 1.418 460 G CA -0.067 45.060 45.100 0.044 0.000 0.958 460 G HN 0.844 nan 8.290 nan 0.000 0.567 461 D N 1.401 121.735 120.400 -0.111 0.000 2.295 461 D HA 0.593 5.315 4.640 0.137 0.000 0.248 461 D C 0.232 176.183 176.300 -0.581 0.000 1.154 461 D CA 0.315 54.107 54.000 -0.347 0.000 0.857 461 D CB 1.516 42.303 40.800 -0.021 0.000 1.117 461 D HN 1.053 nan 8.370 nan 0.000 0.468 462 S N 0.713 115.763 115.700 -1.083 0.000 2.587 462 S HA 0.822 5.374 4.470 0.137 0.000 0.269 462 S C 0.341 174.552 174.600 -0.649 0.000 1.154 462 S CA -0.456 57.360 58.200 -0.639 0.000 0.824 462 S CB 1.475 64.522 63.200 -0.255 0.000 1.118 462 S HN 1.364 nan 8.310 nan 0.000 0.462 463 G N 0.002 108.635 108.800 -0.278 0.000 2.709 463 G HA2 -0.081 3.961 3.960 0.137 0.000 0.228 463 G HA3 -0.081 3.961 3.960 0.137 0.000 0.228 463 G C -0.804 174.091 174.900 -0.010 0.000 1.215 463 G CA -0.275 44.747 45.100 -0.130 0.000 1.003 463 G HN 1.767 nan 8.290 nan 0.000 0.584 464 V N 2.335 122.301 119.914 0.087 0.000 2.258 464 V HA 0.599 4.802 4.120 0.137 0.000 0.258 464 V C -0.329 175.909 176.094 0.240 0.000 1.121 464 V CA 0.024 62.381 62.300 0.096 0.000 0.942 464 V CB -0.699 31.122 31.823 -0.003 0.000 1.170 464 V HN 0.502 nan 8.190 nan 0.000 0.487 465 Y N 2.368 122.615 120.300 -0.088 0.000 2.659 465 Y HA 0.590 5.222 4.550 0.137 0.000 0.333 465 Y C 0.553 176.418 175.900 -0.058 0.000 1.064 465 Y CA -1.618 56.441 58.100 -0.069 0.000 1.141 465 Y CB 1.585 40.007 38.460 -0.062 0.000 1.316 465 Y HN 0.280 nan 8.280 nan 0.000 0.509 466 L N 1.552 122.846 121.223 0.118 0.000 2.483 466 L HA 0.218 4.641 4.340 0.137 0.000 0.277 466 L C 0.060 176.952 176.870 0.037 0.000 1.248 466 L CA 0.318 55.184 54.840 0.045 0.000 0.825 466 L CB 0.098 42.179 42.059 0.036 0.000 1.096 466 L HN 0.623 nan 8.230 nan 0.000 0.512 467 S N 0.169 115.887 115.700 0.030 0.000 2.658 467 S HA 0.482 5.035 4.470 0.137 0.000 0.312 467 S C -1.125 173.501 174.600 0.043 0.000 1.006 467 S CA -0.883 57.335 58.200 0.030 0.000 0.855 467 S CB 1.057 64.241 63.200 -0.027 0.000 1.053 467 S HN 0.892 nan 8.310 nan 0.000 0.455 468 N N 0.402 119.157 118.700 0.091 0.000 3.622 468 N HA 0.464 5.286 4.740 0.137 0.000 0.352 468 N C 0.547 176.119 175.510 0.103 0.000 1.559 468 N CA -0.199 52.895 53.050 0.073 0.000 0.801 468 N CB 0.216 38.739 38.487 0.060 0.000 2.399 468 N HN 0.517 nan 8.380 nan 0.000 0.545 469 T N 0.746 115.341 114.554 0.068 0.000 2.698 469 T HA 0.168 4.600 4.350 0.137 0.000 0.260 469 T C 0.099 174.836 174.700 0.062 0.000 1.044 469 T CA 1.117 63.251 62.100 0.057 0.000 1.149 469 T CB -0.227 68.667 68.868 0.043 0.000 0.864 469 T HN 0.301 nan 8.240 nan 0.000 0.419 470 L N -0.145 121.090 121.223 0.021 0.000 2.393 470 L HA 0.876 5.298 4.340 0.137 0.000 0.260 470 L C -0.416 176.380 176.870 -0.123 0.000 1.002 470 L CA -1.016 53.799 54.840 -0.041 0.000 0.818 470 L CB 2.423 44.461 42.059 -0.035 0.000 1.369 470 L HN 0.153 nan 8.230 nan 0.000 0.412 471 T N -0.234 114.164 114.554 -0.259 0.000 2.632 471 T HA 0.609 5.041 4.350 0.137 0.000 0.290 471 T C -2.138 172.368 174.700 -0.323 0.000 1.899 471 T CA -0.449 61.487 62.100 -0.274 0.000 0.946 471 T CB 1.335 70.095 68.868 -0.179 0.000 2.024 471 T HN 0.662 nan 8.240 nan 0.000 0.471 472 V N 2.050 121.897 119.914 -0.110 0.000 2.817 472 V HA 0.816 5.019 4.120 0.137 0.000 0.303 472 V C -2.795 173.384 176.094 0.142 0.000 1.151 472 V CA -1.234 61.097 62.300 0.052 0.000 0.929 472 V CB 2.300 34.161 31.823 0.062 0.000 1.030 472 V HN 1.000 nan 8.190 nan 0.000 0.427 473 P HA 0.763 nan 4.420 nan 0.000 0.295 473 P C -1.872 175.502 177.300 0.124 0.000 1.311 473 P CA -1.077 62.120 63.100 0.161 0.000 1.050 473 P CB 2.939 34.737 31.700 0.164 0.000 1.488 474 V N 0.487 120.465 119.914 0.107 0.000 2.447 474 V HA 0.486 4.689 4.120 0.137 0.000 0.292 474 V C -0.153 175.850 176.094 -0.152 0.000 1.021 474 V CA -0.582 61.724 62.300 0.009 0.000 0.850 474 V CB 1.234 33.239 31.823 0.303 0.000 1.005 474 V HN 0.635 nan 8.190 nan 0.000 0.426 475 Q N 4.342 123.874 119.800 -0.447 0.000 2.248 475 Q HA 0.688 5.111 4.340 0.137 0.000 0.263 475 Q C -2.044 173.379 176.000 -0.961 0.000 1.007 475 Q CA -0.637 54.904 55.803 -0.437 0.000 0.877 475 Q CB 2.275 30.874 28.738 -0.231 0.000 1.315 475 Q HN 0.568 nan 8.270 nan 0.000 0.454 476 F N 0.277 120.117 119.950 -0.183 0.000 2.607 476 F HA 0.407 5.016 4.527 0.137 0.000 0.322 476 F C -0.652 174.824 175.800 -0.541 0.000 1.176 476 F CA -0.538 57.193 58.000 -0.448 0.000 0.977 476 F CB 2.549 41.356 39.000 -0.321 0.000 1.242 476 F HN 0.402 nan 8.300 nan 0.000 0.465 477 S N 3.844 119.181 115.700 -0.606 0.000 2.561 477 S HA 0.682 5.234 4.470 0.137 0.000 0.303 477 S C -1.183 173.140 174.600 -0.462 0.000 1.110 477 S CA -0.614 57.339 58.200 -0.412 0.000 1.034 477 S CB 1.957 64.949 63.200 -0.346 0.000 1.010 477 S HN 0.652 nan 8.310 nan 0.000 0.482 478 L N 5.598 126.732 121.223 -0.148 0.000 2.298 478 L HA 0.771 5.193 4.340 0.137 0.000 0.284 478 L C -1.401 175.543 176.870 0.122 0.000 1.013 478 L CA -0.688 54.203 54.840 0.085 0.000 0.824 478 L CB 0.563 42.798 42.059 0.294 0.000 1.221 478 L HN 0.770 nan 8.230 nan 0.000 0.418 479 L N 2.757 124.042 121.223 0.104 0.000 2.445 479 L HA 0.999 5.421 4.340 0.137 0.000 0.262 479 L C -0.443 176.480 176.870 0.089 0.000 0.974 479 L CA -0.697 54.217 54.840 0.124 0.000 0.822 479 L CB 1.763 43.889 42.059 0.112 0.000 1.339 479 L HN 0.572 nan 8.230 nan 0.000 0.409 480 G N 1.470 110.318 108.800 0.080 0.000 2.432 480 G HA2 0.709 4.751 3.960 0.137 0.000 0.331 480 G HA3 0.709 4.751 3.960 0.137 0.000 0.331 480 G C -1.289 173.630 174.900 0.033 0.000 1.170 480 G CA -0.746 44.386 45.100 0.055 0.000 0.943 480 G HN 0.646 nan 8.290 nan 0.000 0.483 481 K N 0.344 120.753 120.400 0.014 0.000 2.400 481 K HA 0.592 4.995 4.320 0.137 0.000 0.246 481 K C -0.524 176.068 176.600 -0.014 0.000 0.995 481 K CA -0.688 55.593 56.287 -0.009 0.000 0.840 481 K CB 2.508 34.992 32.500 -0.026 0.000 1.293 481 K HN 0.533 nan 8.250 nan 0.000 0.445 482 Q N -0.305 119.476 119.800 -0.032 0.000 3.096 482 Q HA 0.412 4.834 4.340 0.137 0.000 0.247 482 Q C -0.618 175.368 176.000 -0.023 0.000 1.098 482 Q CA -0.586 55.200 55.803 -0.029 0.000 0.536 482 Q CB 0.305 29.012 28.738 -0.051 0.000 4.614 482 Q HN 0.677 nan 8.270 nan 0.000 0.294 483 A N 0.558 123.361 122.820 -0.028 0.000 2.958 483 A HA 0.382 4.784 4.320 0.137 0.000 0.247 483 A C 0.384 177.954 177.584 -0.024 0.000 1.679 483 A CA 1.039 53.064 52.037 -0.020 0.000 1.345 483 A CB -1.234 17.756 19.000 -0.016 0.000 1.013 483 A HN 0.584 nan 8.150 nan 0.000 0.641 484 S N -2.093 113.592 115.700 -0.025 0.000 2.427 484 S HA -0.169 4.384 4.470 0.137 0.000 0.253 484 S C 0.371 174.945 174.600 -0.044 0.000 1.246 484 S CA 0.998 59.186 58.200 -0.020 0.000 1.421 484 S CB -1.888 61.311 63.200 -0.002 0.000 1.769 484 S HN 1.172 nan 8.310 nan 0.000 0.620 485 V N 1.568 121.419 119.914 -0.104 0.000 2.743 485 V HA 0.838 5.041 4.120 0.137 0.000 0.301 485 V C 0.113 176.108 176.094 -0.165 0.000 1.057 485 V CA 0.524 62.686 62.300 -0.230 0.000 1.006 485 V CB 1.518 33.100 31.823 -0.402 0.000 1.024 485 V HN 0.966 nan 8.190 nan 0.000 0.473 486 A N 7.754 130.473 122.820 -0.168 0.000 2.513 486 A HA 0.933 5.335 4.320 0.137 0.000 0.296 486 A C -3.161 174.411 177.584 -0.021 0.000 1.052 486 A CA -1.133 50.873 52.037 -0.050 0.000 0.714 486 A CB 2.496 21.513 19.000 0.029 0.000 1.279 486 A HN 0.589 nan 8.150 nan 0.000 0.397 487 P HA 0.891 nan 4.420 nan 0.000 0.292 487 P C -1.476 175.849 177.300 0.041 0.000 1.311 487 P CA -0.639 62.397 63.100 -0.107 0.000 0.995 487 P CB 1.819 33.422 31.700 -0.163 0.000 1.387 488 F N -2.223 117.729 119.950 0.004 0.000 2.652 488 F HA 0.552 5.161 4.527 0.137 0.000 0.320 488 F C -1.618 174.193 175.800 0.017 0.000 1.115 488 F CA -1.049 56.952 58.000 0.002 0.000 1.053 488 F CB 0.242 39.232 39.000 -0.017 0.000 1.297 488 F HN -0.014 nan 8.300 nan 0.000 0.471 489 V N 1.706 121.744 119.914 0.206 0.000 3.302 489 V HA 1.020 5.222 4.120 0.137 0.000 0.316 489 V C 0.272 176.480 176.094 0.191 0.000 1.111 489 V CA -0.447 61.955 62.300 0.169 0.000 1.029 489 V CB 1.699 33.586 31.823 0.108 0.000 1.170 489 V HN 1.282 nan 8.190 nan 0.000 0.452 490 G N -0.239 108.649 108.800 0.147 0.000 2.750 490 G HA2 0.713 4.756 3.960 0.137 0.000 0.298 490 G HA3 0.713 4.756 3.960 0.137 0.000 0.298 490 G C -1.343 173.628 174.900 0.119 0.000 1.412 490 G CA 0.124 45.290 45.100 0.109 0.000 1.078 490 G HN 1.101 nan 8.290 nan 0.000 0.573 491 A N 1.988 124.894 122.820 0.142 0.000 2.393 491 A HA 0.919 5.321 4.320 0.137 0.000 0.306 491 A C -1.052 176.690 177.584 0.264 0.000 1.050 491 A CA -0.677 51.464 52.037 0.172 0.000 0.724 491 A CB 1.854 20.948 19.000 0.156 0.000 1.248 491 A HN 0.693 nan 8.150 nan 0.000 0.424 492 D N -0.517 120.009 120.400 0.209 0.000 2.579 492 D HA 0.727 5.450 4.640 0.137 0.000 0.257 492 D C -1.180 175.230 176.300 0.185 0.000 1.176 492 D CA -0.532 53.597 54.000 0.215 0.000 0.914 492 D CB 2.047 42.908 40.800 0.101 0.000 1.431 492 D HN 0.489 nan 8.370 nan 0.000 0.454 493 V N -0.517 119.504 119.914 0.179 0.000 2.915 493 V HA 0.720 4.923 4.120 0.137 0.000 0.282 493 V C -0.680 175.503 176.094 0.148 0.000 1.445 493 V CA -0.270 62.127 62.300 0.162 0.000 0.953 493 V CB 1.809 33.746 31.823 0.190 0.000 1.140 493 V HN 0.943 nan 8.190 nan 0.000 0.440 494 G N 2.847 111.720 108.800 0.122 0.000 2.623 494 G HA2 0.998 5.040 3.960 0.137 0.000 0.290 494 G HA3 0.998 5.040 3.960 0.137 0.000 0.290 494 G C -1.396 173.567 174.900 0.106 0.000 1.437 494 G CA -0.016 45.158 45.100 0.123 0.000 0.798 494 G HN 1.659 nan 8.290 nan 0.000 0.488 495 A N -0.037 122.849 122.820 0.110 0.000 2.491 495 A HA 0.715 5.117 4.320 0.137 0.000 0.293 495 A C -1.418 176.213 177.584 0.078 0.000 1.047 495 A CA -0.461 51.623 52.037 0.077 0.000 0.735 495 A CB 0.922 19.952 19.000 0.049 0.000 1.281 495 A HN 1.014 nan 8.150 nan 0.000 0.398 496 L N 1.708 122.975 121.223 0.073 0.000 2.381 496 L HA 0.783 5.205 4.340 0.137 0.000 0.274 496 L C -0.252 176.640 176.870 0.037 0.000 0.988 496 L CA -0.626 54.258 54.840 0.074 0.000 0.824 496 L CB 2.143 44.271 42.059 0.116 0.000 1.263 496 L HN 0.761 nan 8.230 nan 0.000 0.410 497 K N 1.938 122.346 120.400 0.012 0.000 2.435 497 K HA 0.890 5.292 4.320 0.137 0.000 0.251 497 K C -0.881 175.726 176.600 0.011 0.000 0.954 497 K CA -0.278 56.012 56.287 0.005 0.000 0.820 497 K CB 2.255 34.742 32.500 -0.021 0.000 1.292 497 K HN 0.717 nan 8.250 nan 0.000 0.436 498 S N 1.135 116.850 115.700 0.026 0.000 2.776 498 S HA 0.524 5.076 4.470 0.137 0.000 0.292 498 S C -0.507 174.128 174.600 0.059 0.000 1.187 498 S CA -0.932 57.294 58.200 0.042 0.000 0.834 498 S CB 1.247 64.477 63.200 0.051 0.000 1.199 498 S HN 0.727 nan 8.310 nan 0.000 0.514 499 N N -1.284 117.471 118.700 0.090 0.000 2.028 499 N HA 0.102 4.925 4.740 0.137 0.000 0.230 499 N C -0.339 175.285 175.510 0.190 0.000 1.354 499 N CA -0.123 52.991 53.050 0.107 0.000 0.855 499 N CB 0.242 38.786 38.487 0.095 0.000 1.111 499 N HN 0.608 nan 8.380 nan 0.000 0.480 500 H N 2.429 121.510 119.070 0.019 0.000 2.654 500 H HA 0.089 4.728 4.556 0.137 0.000 0.376 500 H C -1.875 173.458 175.328 0.010 0.000 1.503 500 H CA -0.904 55.151 56.048 0.012 0.000 1.464 500 H CB 0.030 29.797 29.762 0.008 0.000 1.565 500 H HN 0.010 nan 8.280 nan 0.000 0.614 501 P HA -0.193 nan 4.420 nan 0.000 0.268 501 P C -0.620 176.684 177.300 0.007 0.000 1.189 501 P CA 0.189 63.278 63.100 -0.018 0.000 0.771 501 P CB 0.343 32.033 31.700 -0.017 0.000 0.822 502 D N 0.374 120.767 120.400 -0.012 0.000 2.819 502 D HA 0.081 4.804 4.640 0.137 0.000 0.236 502 D C 0.911 177.211 176.300 0.001 0.000 1.181 502 D CA 0.956 54.955 54.000 -0.002 0.000 0.855 502 D CB 0.002 40.796 40.800 -0.011 0.000 1.146 502 D HN 0.357 nan 8.370 nan 0.000 0.540 503 A N 3.913 126.738 122.820 0.009 0.000 2.336 503 A HA 0.717 5.119 4.320 0.137 0.000 0.291 503 A C 0.528 178.121 177.584 0.014 0.000 1.266 503 A CA -0.301 51.746 52.037 0.017 0.000 0.891 503 A CB 1.018 20.029 19.000 0.018 0.000 1.366 503 A HN 0.569 nan 8.150 nan 0.000 0.507 504 R N -1.721 118.790 120.500 0.018 0.000 2.764 504 R HA 0.560 4.982 4.340 0.137 0.000 0.270 504 R C -1.992 174.318 176.300 0.017 0.000 1.014 504 R CA -0.203 55.906 56.100 0.015 0.000 0.904 504 R CB 1.809 32.117 30.300 0.013 0.000 1.236 504 R HN 0.681 nan 8.270 nan 0.000 0.466 505 T N 3.628 118.192 114.554 0.016 0.000 3.008 505 T HA 0.460 4.892 4.350 0.137 0.000 0.328 505 T C -0.784 173.930 174.700 0.024 0.000 1.020 505 T CA -0.466 61.644 62.100 0.017 0.000 1.043 505 T CB 0.049 68.923 68.868 0.010 0.000 1.010 505 T HN 0.386 nan 8.240 nan 0.000 0.466 506 I N 4.354 124.943 120.570 0.032 0.000 2.359 506 I HA 0.558 4.811 4.170 0.137 0.000 0.294 506 I C 0.466 176.613 176.117 0.051 0.000 0.987 506 I CA -0.865 60.459 61.300 0.040 0.000 1.225 506 I CB 1.557 39.584 38.000 0.044 0.000 1.366 506 I HN 0.308 nan 8.210 nan 0.000 0.466 507 R N 5.596 126.127 120.500 0.052 0.000 2.778 507 R HA 0.831 5.254 4.340 0.137 0.000 0.277 507 R C -1.075 175.267 176.300 0.070 0.000 0.977 507 R CA -0.729 55.407 56.100 0.060 0.000 0.950 507 R CB 2.269 32.600 30.300 0.052 0.000 1.165 507 R HN 0.537 nan 8.270 nan 0.000 0.474 508 M N 0.982 120.629 119.600 0.078 0.000 2.433 508 M HA 0.649 5.211 4.480 0.137 0.000 0.290 508 M C -1.538 174.811 176.300 0.082 0.000 1.173 508 M CA -0.435 54.913 55.300 0.081 0.000 0.905 508 M CB 2.738 35.388 32.600 0.083 0.000 1.692 508 M HN 0.772 nan 8.290 nan 0.000 0.462 509 A N 1.358 124.224 122.820 0.078 0.000 2.609 509 A HA 1.030 5.433 4.320 0.137 0.000 0.291 509 A C -1.076 176.554 177.584 0.076 0.000 1.096 509 A CA -0.445 51.642 52.037 0.083 0.000 0.684 509 A CB 1.996 21.047 19.000 0.085 0.000 1.282 509 A HN 0.981 nan 8.150 nan 0.000 0.412 510 G N -0.691 108.159 108.800 0.083 0.000 2.702 510 G HA2 0.634 4.676 3.960 0.137 0.000 0.296 510 G HA3 0.634 4.676 3.960 0.137 0.000 0.296 510 G C -2.164 172.792 174.900 0.093 0.000 1.463 510 G CA -0.437 44.711 45.100 0.081 0.000 0.890 510 G HN 1.344 nan 8.290 nan 0.000 0.534 511 L N 1.074 122.353 121.223 0.094 0.000 2.334 511 L HA 0.952 5.375 4.340 0.137 0.000 0.276 511 L C 0.024 176.959 176.870 0.109 0.000 1.014 511 L CA -0.490 54.409 54.840 0.098 0.000 0.815 511 L CB 1.932 44.042 42.059 0.086 0.000 1.268 511 L HN 1.201 nan 8.230 nan 0.000 0.428 512 A N 3.752 126.644 122.820 0.120 0.000 2.459 512 A HA 0.931 5.333 4.320 0.137 0.000 0.296 512 A C -1.444 176.231 177.584 0.152 0.000 1.039 512 A CA -0.007 52.119 52.037 0.148 0.000 0.698 512 A CB 1.441 20.534 19.000 0.154 0.000 1.261 512 A HN 1.108 nan 8.150 nan 0.000 0.405 513 A N 1.083 123.982 122.820 0.132 0.000 2.414 513 A HA 1.017 5.419 4.320 0.137 0.000 0.306 513 A C 0.065 177.627 177.584 -0.036 0.000 1.054 513 A CA -0.034 52.014 52.037 0.019 0.000 0.724 513 A CB 1.657 20.649 19.000 -0.013 0.000 1.267 513 A HN 2.546 nan 8.150 nan 0.000 0.418 514 G N -0.730 107.799 108.800 -0.452 0.000 2.430 514 G HA2 0.616 4.659 3.960 0.137 0.000 0.300 514 G HA3 0.616 4.659 3.960 0.137 0.000 0.300 514 G C -1.767 172.441 174.900 -1.153 0.000 1.330 514 G CA 0.034 44.779 45.100 -0.592 0.000 0.813 514 G HN 1.368 nan 8.290 nan 0.000 0.487 515 V N -0.398 119.235 119.914 -0.469 0.000 3.159 515 V HA 0.860 5.062 4.120 0.137 0.000 0.308 515 V C -0.818 175.473 176.094 0.329 0.000 1.190 515 V CA -1.116 61.093 62.300 -0.151 0.000 1.037 515 V CB 2.411 34.199 31.823 -0.060 0.000 1.060 515 V HN 1.149 nan 8.190 nan 0.000 0.437 516 R N 0.892 121.573 120.500 0.302 0.000 2.533 516 R HA 0.704 5.126 4.340 0.137 0.000 0.288 516 R C -1.944 174.481 176.300 0.209 0.000 1.039 516 R CA -0.532 55.793 56.100 0.375 0.000 0.909 516 R CB 1.332 31.834 30.300 0.337 0.000 1.195 516 R HN 0.369 nan 8.270 nan 0.000 0.438 517 F N 0.950 120.970 119.950 0.118 0.000 2.378 517 F HA 0.444 5.054 4.527 0.137 0.000 0.325 517 F C 0.648 176.479 175.800 0.052 0.000 1.097 517 F CA -0.243 57.796 58.000 0.066 0.000 1.079 517 F CB 1.117 40.151 39.000 0.057 0.000 1.240 517 F HN 0.427 nan 8.300 nan 0.000 0.519 518 D N 0.973 121.485 120.400 0.186 0.000 2.490 518 D HA 0.461 5.183 4.640 0.137 0.000 0.232 518 D C 0.338 176.673 176.300 0.059 0.000 1.053 518 D CA -0.316 53.746 54.000 0.104 0.000 0.914 518 D CB 2.544 43.380 40.800 0.059 0.000 1.431 518 D HN 0.528 nan 8.370 nan 0.000 0.483 519 L N -0.524 120.713 121.223 0.024 0.000 4.692 519 L HA -0.141 4.281 4.340 0.137 0.000 0.400 519 L C -1.677 175.106 176.870 -0.145 0.000 0.912 519 L CA 0.209 55.044 54.840 -0.010 0.000 1.662 519 L CB -1.324 40.744 42.059 0.015 0.000 1.814 519 L HN 0.341 nan 8.230 nan 0.000 0.580 520 P HA 0.094 nan 4.420 nan 0.000 0.259 520 P C 0.078 176.719 177.300 -1.097 0.000 1.480 520 P CA 0.041 62.738 63.100 -0.672 0.000 0.842 520 P CB -0.355 31.123 31.700 -0.370 0.000 1.513 521 Y N -3.486 116.850 120.300 0.059 0.000 3.396 521 Y HA -0.227 4.405 4.550 0.138 0.000 0.214 521 Y C 0.264 176.206 175.900 0.070 0.000 1.203 521 Y CA -0.371 57.771 58.100 0.071 0.000 1.401 521 Y CB -2.804 35.713 38.460 0.095 0.000 1.409 521 Y HN 0.189 nan 8.280 nan 0.000 0.594 522 A N 0.934 123.786 122.820 0.054 0.000 2.330 522 A HA 0.909 5.312 4.320 0.137 0.000 0.327 522 A C 0.099 177.732 177.584 0.082 0.000 1.155 522 A CA -1.162 50.918 52.037 0.071 0.000 0.803 522 A CB 1.116 20.135 19.000 0.033 0.000 1.208 522 A HN 0.396 nan 8.150 nan 0.000 0.477 523 R N 1.620 122.172 120.500 0.086 0.000 2.409 523 R HA 0.555 4.978 4.340 0.137 0.000 0.313 523 R C -1.163 175.193 176.300 0.094 0.000 0.953 523 R CA -0.095 56.062 56.100 0.096 0.000 0.849 523 R CB 1.775 32.121 30.300 0.077 0.000 1.171 523 R HN 0.780 nan 8.270 nan 0.000 0.458 524 M N 2.518 122.209 119.600 0.151 0.000 2.151 524 M HA 0.351 4.913 4.480 0.137 0.000 0.290 524 M C -1.245 175.210 176.300 0.259 0.000 0.965 524 M CA -0.371 55.014 55.300 0.141 0.000 0.930 524 M CB 2.014 34.689 32.600 0.124 0.000 1.560 524 M HN 0.689 nan 8.290 nan 0.000 0.438 525 S N 3.235 119.021 115.700 0.144 0.000 2.570 525 S HA 0.802 5.355 4.470 0.137 0.000 0.286 525 S C -0.940 173.732 174.600 0.120 0.000 1.099 525 S CA -0.688 57.674 58.200 0.269 0.000 0.913 525 S CB 2.108 65.462 63.200 0.256 0.000 1.085 525 S HN 0.699 nan 8.310 nan 0.000 0.480 526 F N 1.026 121.118 119.950 0.235 0.000 3.397 526 F HA 0.301 4.910 4.527 0.137 0.000 0.406 526 F C -0.288 175.557 175.800 0.075 0.000 1.166 526 F CA -0.209 57.849 58.000 0.096 0.000 1.322 526 F CB 1.479 40.537 39.000 0.097 0.000 2.322 526 F HN 0.856 nan 8.300 nan 0.000 0.709 527 T N 1.021 115.725 114.554 0.250 0.000 2.840 527 T HA 0.550 4.983 4.350 0.137 0.000 0.287 527 T C -0.875 173.836 174.700 0.019 0.000 0.991 527 T CA -0.277 61.952 62.100 0.215 0.000 0.964 527 T CB 0.710 69.763 68.868 0.308 0.000 0.954 527 T HN 0.199 nan 8.240 nan 0.000 0.438 528 Y N 2.594 122.919 120.300 0.042 0.000 2.307 528 Y HA 0.563 5.195 4.550 0.137 0.000 0.324 528 Y C 1.078 177.013 175.900 0.059 0.000 1.238 528 Y CA -0.343 57.768 58.100 0.019 0.000 1.280 528 Y CB 1.418 39.884 38.460 0.010 0.000 1.248 528 Y HN 0.906 nan 8.280 nan 0.000 0.508 529 S N 1.182 117.013 115.700 0.218 0.000 2.603 529 S HA 0.498 5.051 4.470 0.137 0.000 0.274 529 S C -1.521 173.188 174.600 0.183 0.000 1.168 529 S CA -1.464 56.847 58.200 0.185 0.000 0.963 529 S CB 1.041 64.328 63.200 0.145 0.000 1.078 529 S HN 0.529 nan 8.310 nan 0.000 0.477 530 K N 2.360 122.851 120.400 0.151 0.000 2.270 530 K HA 0.414 4.816 4.320 0.137 0.000 0.276 530 K C -2.633 174.030 176.600 0.105 0.000 1.023 530 K CA -1.731 54.634 56.287 0.130 0.000 0.955 530 K CB -0.039 32.524 32.500 0.105 0.000 0.975 530 K HN 0.292 nan 8.250 nan 0.000 0.471 531 P HA -0.046 nan 4.420 nan 0.000 0.273 531 P C -0.006 177.341 177.300 0.078 0.000 1.258 531 P CA -0.211 62.935 63.100 0.077 0.000 0.802 531 P CB 0.440 32.193 31.700 0.087 0.000 1.040 532 V N -1.382 118.577 119.914 0.075 0.000 3.663 532 V HA 0.281 4.483 4.120 0.137 0.000 0.353 532 V C 0.868 177.001 176.094 0.065 0.000 1.551 532 V CA 0.331 62.673 62.300 0.070 0.000 1.331 532 V CB 0.484 32.348 31.823 0.069 0.000 1.059 532 V HN 0.755 nan 8.190 nan 0.000 0.502 533 G N 0.268 109.109 108.800 0.068 0.000 3.863 533 G HA2 0.578 4.620 3.960 0.137 0.000 0.290 533 G HA3 0.578 4.620 3.960 0.137 0.000 0.290 533 G C 0.218 175.151 174.900 0.056 0.000 1.018 533 G CA 0.660 45.797 45.100 0.062 0.000 0.824 533 G HN 0.546 nan 8.290 nan 0.000 0.507 534 A N 0.599 123.451 122.820 0.055 0.000 2.323 534 A HA 0.795 5.197 4.320 0.137 0.000 0.305 534 A C -0.402 177.207 177.584 0.040 0.000 1.275 534 A CA -0.415 51.654 52.037 0.053 0.000 0.804 534 A CB 1.135 20.176 19.000 0.067 0.000 1.152 534 A HN 0.175 nan 8.150 nan 0.000 0.487 535 Q N 1.443 121.262 119.800 0.032 0.000 2.389 535 Q HA 0.486 4.908 4.340 0.137 0.000 0.277 535 Q C -2.620 173.389 176.000 0.016 0.000 1.082 535 Q CA -1.531 54.287 55.803 0.024 0.000 0.810 535 Q CB 2.201 30.951 28.738 0.020 0.000 1.374 535 Q HN 0.582 nan 8.270 nan 0.000 0.422 536 P HA 0.228 nan 4.420 nan 0.000 0.282 536 P C 0.280 177.574 177.300 -0.011 0.000 1.262 536 P CA -0.035 63.064 63.100 -0.001 0.000 0.773 536 P CB 0.824 32.521 31.700 -0.004 0.000 0.879 537 G N 1.128 109.916 108.800 -0.021 0.000 3.042 537 G HA2 0.411 4.454 3.960 0.137 0.000 0.212 537 G HA3 0.411 4.454 3.960 0.137 0.000 0.212 537 G C 0.567 175.440 174.900 -0.045 0.000 1.166 537 G CA 0.472 45.556 45.100 -0.027 0.000 0.767 537 G HN 0.755 nan 8.290 nan 0.000 0.546 538 G N -1.239 107.528 108.800 -0.056 0.000 2.635 538 G HA2 0.510 4.552 3.960 0.137 0.000 0.194 538 G HA3 0.510 4.552 3.960 0.137 0.000 0.194 538 G C -1.135 173.730 174.900 -0.060 0.000 1.198 538 G CA 0.342 45.403 45.100 -0.065 0.000 0.972 538 G HN 0.781 nan 8.290 nan 0.000 0.520 539 A N 0.507 123.284 122.820 -0.072 0.000 3.253 539 A HA 0.708 5.110 4.320 0.137 0.000 0.290 539 A C -1.248 176.290 177.584 -0.077 0.000 0.950 539 A CA -0.406 51.596 52.037 -0.059 0.000 0.986 539 A CB 0.191 19.166 19.000 -0.043 0.000 1.104 539 A HN 0.333 nan 8.150 nan 0.000 0.481 540 P HA 0.139 nan 4.420 nan 0.000 0.210 540 P C 0.561 177.822 177.300 -0.066 0.000 1.130 540 P CA 0.128 63.150 63.100 -0.129 0.000 0.905 540 P CB 0.060 31.604 31.700 -0.259 0.000 0.774 541 R N 0.671 121.149 120.500 -0.036 0.000 2.738 541 R HA 0.613 5.036 4.340 0.137 0.000 0.268 541 R C -0.445 175.881 176.300 0.042 0.000 1.062 541 R CA -0.366 55.740 56.100 0.010 0.000 1.158 541 R CB 0.125 30.452 30.300 0.045 0.000 1.046 541 R HN 0.057 nan 8.270 nan 0.000 0.493 542 A N 1.978 124.856 122.820 0.096 0.000 2.498 542 A HA 0.764 5.167 4.320 0.137 0.000 0.298 542 A C -2.616 175.038 177.584 0.116 0.000 1.075 542 A CA -1.553 50.538 52.037 0.089 0.000 0.714 542 A CB 1.854 20.881 19.000 0.045 0.000 1.299 542 A HN 0.788 nan 8.150 nan 0.000 0.407 543 P HA 0.618 nan 4.420 nan 0.000 0.299 543 P C -0.824 176.590 177.300 0.189 0.000 1.329 543 P CA -0.597 62.590 63.100 0.145 0.000 1.073 543 P CB 1.711 33.479 31.700 0.114 0.000 1.510 544 V N -0.165 119.869 119.914 0.199 0.000 5.560 544 V HA -0.199 4.004 4.120 0.137 0.000 0.297 544 V C -0.045 176.243 176.094 0.324 0.000 0.697 544 V CA 0.641 63.086 62.300 0.242 0.000 1.103 544 V CB -1.593 30.352 31.823 0.203 0.000 1.292 544 V HN 0.776 nan 8.190 nan 0.000 0.440 545 W N 6.229 127.581 121.300 0.087 0.000 2.573 545 W HA 0.704 5.446 4.660 0.137 0.000 0.326 545 W C -1.107 175.392 176.519 -0.033 0.000 1.049 545 W CA -1.418 55.944 57.345 0.028 0.000 1.220 545 W CB 1.669 31.130 29.460 0.001 0.000 1.373 545 W HN 0.470 nan 8.180 nan 0.000 0.507 546 L N 7.248 127.795 121.223 -1.126 0.000 2.295 546 L HA 0.374 4.796 4.340 0.137 0.000 0.285 546 L C -1.504 174.469 176.870 -1.495 0.000 1.035 546 L CA -0.738 53.355 54.840 -1.245 0.000 0.806 546 L CB 0.935 42.359 42.059 -1.058 0.000 1.214 546 L HN 0.408 nan 8.230 nan 0.000 0.426 547 Y N 6.071 125.842 120.300 -0.882 0.000 2.364 547 Y HA 0.732 5.364 4.550 0.137 0.000 0.340 547 Y C -0.912 174.765 175.900 -0.370 0.000 0.975 547 Y CA -0.993 56.801 58.100 -0.509 0.000 1.089 547 Y CB 1.115 39.461 38.460 -0.189 0.000 1.192 547 Y HN 0.485 nan 8.280 nan 0.000 0.454 548 I N 5.276 125.235 120.570 -1.018 0.000 2.689 548 I HA 0.481 4.733 4.170 0.137 0.000 0.299 548 I C -1.576 173.966 176.117 -0.957 0.000 1.059 548 I CA -1.124 59.621 61.300 -0.924 0.000 1.055 548 I CB 2.072 39.563 38.000 -0.848 0.000 1.243 548 I HN 0.668 nan 8.210 nan 0.000 0.425 549 N N 2.716 121.078 118.700 -0.564 0.000 2.260 549 N HA 0.587 5.410 4.740 0.137 0.000 0.293 549 N C -0.924 174.464 175.510 -0.203 0.000 1.058 549 N CA -0.698 52.167 53.050 -0.309 0.000 0.824 549 N CB 1.992 40.397 38.487 -0.136 0.000 1.551 549 N HN 0.729 nan 8.380 nan 0.000 0.475 550 A N 0.801 123.529 122.820 -0.155 0.000 2.347 550 A HA 0.659 5.062 4.320 0.137 0.000 0.287 550 A C 0.637 178.206 177.584 -0.025 0.000 1.199 550 A CA -0.326 51.666 52.037 -0.075 0.000 0.851 550 A CB -0.500 18.456 19.000 -0.073 0.000 1.118 550 A HN 0.762 nan 8.150 nan 0.000 0.525 551 G N 2.341 111.145 108.800 0.006 0.000 2.404 551 G HA2 0.503 4.545 3.960 0.137 0.000 0.316 551 G HA3 0.503 4.545 3.960 0.137 0.000 0.316 551 G C -0.524 174.405 174.900 0.049 0.000 1.074 551 G CA -0.348 44.770 45.100 0.030 0.000 0.989 551 G HN 0.878 nan 8.290 nan 0.000 0.430 552 L N 3.451 124.706 121.223 0.054 0.000 2.322 552 L HA 0.835 5.257 4.340 0.137 0.000 0.281 552 L C 0.002 176.931 176.870 0.099 0.000 1.014 552 L CA -0.581 54.314 54.840 0.090 0.000 0.815 552 L CB 1.932 44.043 42.059 0.087 0.000 1.247 552 L HN 0.548 nan 8.230 nan 0.000 0.421 553 S N 4.029 119.820 115.700 0.150 0.000 2.595 553 S HA 0.869 5.422 4.470 0.137 0.000 0.281 553 S C -0.755 173.959 174.600 0.189 0.000 1.117 553 S CA -0.583 57.674 58.200 0.095 0.000 0.873 553 S CB 2.093 65.338 63.200 0.075 0.000 1.108 553 S HN 0.872 nan 8.310 nan 0.000 0.477 554 F N 0.000 119.934 119.950 -0.027 0.000 2.286 554 F HA 0.000 4.609 4.527 0.137 0.000 0.279 554 F CA 0.000 57.925 58.000 -0.125 0.000 1.383 554 F CB 0.000 38.890 39.000 -0.183 0.000 1.145 554 F HN 0.000 nan 8.300 nan 0.000 0.574