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 2c29_1_F DATA FIRST_RESID 5 DATA SEQUENCE SETVCVTGAS GFIGSWLVMR LLERGYTVRA TVRDPTNVKK VKHLLDLPKA DATA SEQUENCE ETHLTLWKAD LADEGSFDEA IKGCTGVFHV ATPMDFESKD PENEVIKPTI DATA SEQUENCE EGMLGIMKSC AAAKTVRRLV FTSSAGTVNI QEHQLPVYDE SCWSDMEFCR DATA SEQUENCE AKKMTAWMYF VSKTLAEQAA WKYAKENNID FITIIPTLVV GPFIMSSMPP DATA SEQUENCE SLITALSPIT GNEAHYSIIR QGQFVHLDDL CNAHIYLFEN PKAEGRYICS DATA SEQUENCE SHDCIILDLA KMLREKYPEY NIPTEFKGVD ENLKSVCFSS KKLTDLGFEF DATA SEQUENCE KYSLEDMFTG AVDTCRAKGL LPPSHE 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.626 174.600 0.043 0.000 1.055 5 S CA 0.000 58.204 58.200 0.007 0.000 1.107 5 S CB 0.000 63.267 63.200 0.112 0.000 0.593 6 E N 2.455 122.672 120.200 0.027 0.000 2.349 6 E HA 0.526 4.875 4.350 -0.000 0.000 0.262 6 E C -0.634 176.123 176.600 0.262 0.000 1.088 6 E CA -0.667 55.823 56.400 0.150 0.000 0.899 6 E CB 0.716 30.543 29.700 0.212 0.000 1.044 6 E HN 0.356 nan 8.360 nan 0.000 0.420 7 T N 1.507 116.192 114.554 0.219 0.000 2.767 7 T HA 0.409 4.759 4.350 -0.000 0.000 0.284 7 T C -0.281 174.520 174.700 0.168 0.000 0.973 7 T CA -0.724 61.492 62.100 0.193 0.000 0.996 7 T CB 0.938 69.877 68.868 0.120 0.000 0.927 7 T HN 0.472 nan 8.240 nan 0.000 0.456 8 V N 0.299 120.299 119.914 0.143 0.000 2.823 8 V HA 0.754 4.874 4.120 -0.000 0.000 0.312 8 V C -0.165 175.944 176.094 0.026 0.000 1.072 8 V CA -1.250 61.072 62.300 0.038 0.000 0.937 8 V CB 1.344 33.146 31.823 -0.035 0.000 1.013 8 V HN 0.992 nan 8.190 nan 0.000 0.430 9 C N 3.901 123.196 119.300 -0.008 0.000 2.319 9 C HA 0.833 5.293 4.460 -0.000 0.000 0.335 9 C C -0.068 174.994 174.990 0.119 0.000 1.274 9 C CA -0.027 58.993 59.018 0.003 0.000 1.806 9 C CB 0.192 27.887 27.740 -0.076 0.000 2.329 9 C HN 0.899 nan 8.230 nan 0.000 0.524 10 V N 6.815 126.802 119.914 0.122 0.000 2.378 10 V HA 0.417 4.537 4.120 -0.000 0.000 0.288 10 V C 0.721 176.917 176.094 0.170 0.000 1.016 10 V CA -0.232 62.158 62.300 0.150 0.000 0.840 10 V CB 1.538 33.386 31.823 0.042 0.000 0.994 10 V HN 1.016 nan 8.190 nan 0.000 0.431 11 T N 1.059 115.749 114.554 0.228 0.000 2.882 11 T HA 0.529 4.879 4.350 -0.000 0.000 0.287 11 T C 1.061 175.905 174.700 0.239 0.000 1.014 11 T CA 0.391 62.673 62.100 0.303 0.000 1.049 11 T CB 1.357 70.450 68.868 0.376 0.000 1.001 11 T HN 1.949 nan 8.240 nan 0.000 0.525 12 G N 0.807 109.753 108.800 0.244 0.000 2.323 12 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.292 12 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.292 12 G C 0.896 175.871 174.900 0.125 0.000 1.040 12 G CA 0.137 45.339 45.100 0.170 0.000 0.942 12 G HN 1.520 nan 8.290 nan 0.000 0.506 13 A N -0.098 122.795 122.820 0.122 0.000 2.121 13 A HA 0.252 4.572 4.320 -0.000 0.000 0.218 13 A C 2.556 180.199 177.584 0.098 0.000 1.154 13 A CA 2.152 54.243 52.037 0.090 0.000 0.679 13 A CB -0.388 18.661 19.000 0.082 0.000 0.795 13 A HN 1.698 nan 8.150 nan 0.000 0.458 14 S N -0.561 115.203 115.700 0.106 0.000 2.489 14 S HA 0.241 4.711 4.470 -0.000 0.000 0.228 14 S C 1.226 175.990 174.600 0.273 0.000 0.995 14 S CA 0.374 58.665 58.200 0.151 0.000 0.934 14 S CB -0.581 62.680 63.200 0.103 0.000 0.771 14 S HN 0.628 nan 8.310 nan 0.000 0.522 15 G N 0.252 109.158 108.800 0.177 0.000 2.563 15 G HA2 0.429 4.389 3.960 -0.000 0.000 0.283 15 G HA3 0.429 4.389 3.960 -0.000 0.000 0.283 15 G C 0.257 175.265 174.900 0.180 0.000 1.309 15 G CA -0.523 44.667 45.100 0.151 0.000 1.022 15 G HN 0.129 nan 8.290 nan 0.000 0.501 16 F N -0.100 119.827 119.950 -0.039 0.000 2.025 16 F HA -0.148 4.379 4.527 -0.000 0.000 0.297 16 F C 2.414 178.207 175.800 -0.011 0.000 1.132 16 F CA 1.811 59.764 58.000 -0.078 0.000 1.191 16 F CB -0.299 38.585 39.000 -0.194 0.000 0.963 16 F HN 0.220 nan 8.300 nan 0.000 0.481 17 I N -0.339 120.142 120.570 -0.148 0.000 2.333 17 I HA -0.098 4.072 4.170 -0.000 0.000 0.246 17 I C 2.730 178.769 176.117 -0.130 0.000 1.106 17 I CA 1.063 62.196 61.300 -0.277 0.000 1.411 17 I CB -1.301 36.570 38.000 -0.215 0.000 1.082 17 I HN 0.302 nan 8.210 nan 0.000 0.420 18 G N 1.070 109.845 108.800 -0.043 0.000 2.491 18 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 18 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 18 G C 1.822 176.733 174.900 0.018 0.000 1.180 18 G CA 1.351 46.441 45.100 -0.016 0.000 0.774 18 G HN 0.501 nan 8.290 nan 0.000 0.562 19 S N -0.967 114.794 115.700 0.101 0.000 2.382 19 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 19 S C 2.097 176.758 174.600 0.103 0.000 1.027 19 S CA 1.284 59.573 58.200 0.148 0.000 0.991 19 S CB -0.660 62.740 63.200 0.333 0.000 0.823 19 S HN 0.588 nan 8.310 nan 0.000 0.469 20 W N 2.011 123.261 121.300 -0.083 0.000 2.388 20 W HA 0.043 4.703 4.660 -0.000 0.000 0.294 20 W C 2.027 178.463 176.519 -0.139 0.000 1.212 20 W CA 0.783 58.059 57.345 -0.115 0.000 1.271 20 W CB -0.385 28.956 29.460 -0.198 0.000 1.126 20 W HN 0.341 nan 8.180 nan 0.000 0.535 21 L N 0.136 121.361 121.223 0.004 0.000 2.027 21 L HA -0.215 4.125 4.340 -0.000 0.000 0.206 21 L C 2.268 179.019 176.870 -0.198 0.000 1.074 21 L CA 1.323 56.066 54.840 -0.162 0.000 0.745 21 L CB -0.929 40.933 42.059 -0.327 0.000 0.898 21 L HN -0.268 nan 8.230 nan 0.000 0.433 22 V N 0.144 119.974 119.914 -0.140 0.000 2.287 22 V HA -0.407 3.713 4.120 -0.000 0.000 0.248 22 V C 2.538 178.565 176.094 -0.111 0.000 1.053 22 V CA 2.335 64.572 62.300 -0.105 0.000 1.027 22 V CB -0.489 31.310 31.823 -0.040 0.000 0.646 22 V HN 0.545 nan 8.190 nan 0.000 0.447 23 M N -0.584 118.923 119.600 -0.155 0.000 2.080 23 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 23 M C 2.426 178.605 176.300 -0.203 0.000 1.068 23 M CA 1.951 57.121 55.300 -0.217 0.000 1.109 23 M CB -0.251 32.112 32.600 -0.394 0.000 1.342 23 M HN 0.138 nan 8.290 nan 0.000 0.405 24 R N 0.469 120.841 120.500 -0.212 0.000 2.092 24 R HA -0.008 4.332 4.340 -0.000 0.000 0.231 24 R C 2.173 178.447 176.300 -0.043 0.000 1.119 24 R CA 1.212 57.244 56.100 -0.113 0.000 0.970 24 R CB -1.144 29.127 30.300 -0.049 0.000 0.864 24 R HN 0.489 nan 8.270 nan 0.000 0.440 25 L N 0.455 121.626 121.223 -0.086 0.000 2.017 25 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 25 L C 2.471 179.408 176.870 0.111 0.000 1.073 25 L CA 1.176 55.993 54.840 -0.037 0.000 0.745 25 L CB -0.469 41.465 42.059 -0.209 0.000 0.894 25 L HN 0.114 nan 8.230 nan 0.000 0.432 26 L N -0.581 120.659 121.223 0.028 0.000 2.017 26 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 26 L C 2.646 179.506 176.870 -0.016 0.000 1.073 26 L CA 1.359 56.210 54.840 0.019 0.000 0.745 26 L CB -0.543 41.508 42.059 -0.015 0.000 0.894 26 L HN 0.346 nan 8.230 nan 0.000 0.432 27 E N 0.493 120.678 120.200 -0.026 0.000 2.130 27 E HA -0.281 4.068 4.350 -0.000 0.000 0.196 27 E C 2.146 178.751 176.600 0.007 0.000 0.998 27 E CA 1.204 57.586 56.400 -0.030 0.000 0.806 27 E CB 0.063 29.737 29.700 -0.043 0.000 0.738 27 E HN 0.284 nan 8.360 nan 0.000 0.459 28 R N -1.162 119.384 120.500 0.077 0.000 2.319 28 R HA -0.003 4.337 4.340 -0.000 0.000 0.204 28 R C 0.814 177.144 176.300 0.051 0.000 0.954 28 R CA 0.667 56.837 56.100 0.118 0.000 1.066 28 R CB 0.090 30.551 30.300 0.267 0.000 0.991 28 R HN 0.350 nan 8.270 nan 0.000 0.486 29 G N -0.539 108.265 108.800 0.006 0.000 2.157 29 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.248 29 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.248 29 G C -0.333 174.540 174.900 -0.046 0.000 0.979 29 G CA -0.115 44.938 45.100 -0.079 0.000 0.650 29 G HN 0.302 nan 8.290 nan 0.000 0.529 30 Y N 1.234 121.562 120.300 0.046 0.000 2.336 30 Y HA 0.483 5.033 4.550 -0.000 0.000 0.331 30 Y C 1.434 177.439 175.900 0.176 0.000 1.211 30 Y CA 0.548 58.715 58.100 0.113 0.000 1.346 30 Y CB 0.981 39.505 38.460 0.106 0.000 1.271 30 Y HN 0.051 nan 8.280 nan 0.000 0.538 31 T N 3.484 118.271 114.554 0.389 0.000 2.780 31 T HA 0.453 4.803 4.350 -0.000 0.000 0.294 31 T C -0.624 174.230 174.700 0.256 0.000 0.949 31 T CA -0.497 61.802 62.100 0.332 0.000 1.074 31 T CB 0.296 69.292 68.868 0.214 0.000 0.910 31 T HN 0.294 nan 8.240 nan 0.000 0.501 32 V N 4.949 124.991 119.914 0.214 0.000 2.588 32 V HA 0.484 4.604 4.120 -0.000 0.000 0.304 32 V C -0.070 176.130 176.094 0.176 0.000 1.042 32 V CA -1.020 61.375 62.300 0.160 0.000 0.877 32 V CB 2.012 33.904 31.823 0.114 0.000 0.996 32 V HN 0.745 nan 8.190 nan 0.000 0.425 33 R N 3.055 123.644 120.500 0.148 0.000 2.265 33 R HA 0.779 5.119 4.340 -0.000 0.000 0.328 33 R C -0.456 175.944 176.300 0.166 0.000 0.969 33 R CA -0.380 55.844 56.100 0.207 0.000 0.832 33 R CB 1.921 32.178 30.300 -0.072 0.000 1.139 33 R HN 0.788 nan 8.270 nan 0.000 0.457 34 A N 2.099 125.091 122.820 0.286 0.000 2.318 34 A HA 0.467 4.787 4.320 -0.000 0.000 0.324 34 A C 0.100 177.847 177.584 0.271 0.000 1.170 34 A CA -0.635 51.527 52.037 0.208 0.000 0.810 34 A CB 1.255 20.337 19.000 0.135 0.000 1.198 34 A HN 0.693 nan 8.150 nan 0.000 0.484 35 T N -0.361 114.325 114.554 0.220 0.000 2.895 35 T HA 0.739 5.089 4.350 -0.000 0.000 0.283 35 T C -0.209 174.587 174.700 0.160 0.000 1.014 35 T CA -0.048 62.181 62.100 0.215 0.000 1.037 35 T CB 0.962 69.965 68.868 0.224 0.000 1.006 35 T HN 1.863 nan 8.240 nan 0.000 0.468 36 V N 1.192 121.169 119.914 0.106 0.000 3.087 36 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 36 V C 0.887 177.004 176.094 0.037 0.000 1.187 36 V CA -1.350 60.995 62.300 0.074 0.000 0.999 36 V CB 1.863 33.713 31.823 0.045 0.000 1.049 36 V HN 0.898 nan 8.190 nan 0.000 0.431 37 R N 0.192 120.716 120.500 0.039 0.000 2.115 37 R HA 0.104 4.444 4.340 -0.000 0.000 0.226 37 R C -0.077 176.223 176.300 0.001 0.000 1.100 37 R CA 1.571 57.680 56.100 0.015 0.000 0.980 37 R CB 0.167 30.485 30.300 0.030 0.000 0.875 37 R HN 0.902 nan 8.270 nan 0.000 0.445 38 D N -0.509 119.894 120.400 0.005 0.000 2.346 38 D HA 0.129 4.769 4.640 -0.000 0.000 0.255 38 D C -2.025 174.269 176.300 -0.009 0.000 1.276 38 D CA -2.180 51.817 54.000 -0.004 0.000 0.941 38 D CB 1.538 42.338 40.800 -0.000 0.000 1.199 38 D HN -0.148 nan 8.370 nan 0.000 0.537 39 P HA -0.061 nan 4.420 nan 0.000 0.234 39 P C 1.009 178.290 177.300 -0.031 0.000 1.167 39 P CA 0.730 63.812 63.100 -0.030 0.000 0.763 39 P CB -0.002 31.670 31.700 -0.047 0.000 0.835 40 T N -5.141 109.398 114.554 -0.024 0.000 3.129 40 T HA 0.036 4.386 4.350 -0.000 0.000 0.251 40 T C 0.904 175.595 174.700 -0.014 0.000 1.117 40 T CA -0.267 61.820 62.100 -0.022 0.000 1.034 40 T CB -0.785 68.072 68.868 -0.020 0.000 0.968 40 T HN -0.105 nan 8.240 nan 0.000 0.526 41 N N 1.891 120.585 118.700 -0.010 0.000 2.415 41 N HA 0.115 4.855 4.740 -0.000 0.000 0.250 41 N C 1.161 176.671 175.510 0.001 0.000 1.127 41 N CA -0.037 53.013 53.050 0.000 0.000 0.945 41 N CB 1.255 39.746 38.487 0.008 0.000 1.196 41 N HN 0.047 nan 8.380 nan 0.000 0.499 42 V N 4.022 123.939 119.914 0.005 0.000 2.490 42 V HA -0.250 3.870 4.120 -0.000 0.000 0.250 42 V C 2.746 178.860 176.094 0.033 0.000 1.061 42 V CA 2.532 64.837 62.300 0.009 0.000 1.064 42 V CB -0.888 30.941 31.823 0.010 0.000 0.670 42 V HN 0.802 nan 8.190 nan 0.000 0.461 43 K N 0.243 120.671 120.400 0.048 0.000 2.209 43 K HA -0.155 4.165 4.320 -0.000 0.000 0.204 43 K C 1.995 178.685 176.600 0.150 0.000 1.048 43 K CA 1.611 57.952 56.287 0.090 0.000 0.940 43 K CB -0.453 32.087 32.500 0.067 0.000 0.729 43 K HN 0.598 nan 8.250 nan 0.000 0.451 44 K N -0.186 120.262 120.400 0.080 0.000 2.352 44 K HA 0.078 4.398 4.320 -0.000 0.000 0.194 44 K C 1.805 178.314 176.600 -0.151 0.000 1.038 44 K CA 1.022 57.346 56.287 0.061 0.000 1.023 44 K CB 0.801 33.330 32.500 0.049 0.000 0.840 44 K HN 0.344 nan 8.250 nan 0.000 0.519 45 V N -2.353 117.480 119.914 -0.134 0.000 3.570 45 V HA 0.147 4.267 4.120 -0.000 0.000 0.257 45 V C 1.952 177.942 176.094 -0.173 0.000 1.272 45 V CA 0.215 62.408 62.300 -0.178 0.000 1.079 45 V CB 0.120 31.891 31.823 -0.087 0.000 0.829 45 V HN -0.005 nan 8.190 nan 0.000 0.454 46 K N 1.344 121.692 120.400 -0.086 0.000 2.057 46 K HA -0.213 4.107 4.320 -0.000 0.000 0.206 46 K C 2.345 178.946 176.600 0.002 0.000 1.050 46 K CA 1.912 58.188 56.287 -0.019 0.000 0.935 46 K CB -0.458 32.062 32.500 0.033 0.000 0.715 46 K HN 0.867 nan 8.250 nan 0.000 0.439 47 H N 0.219 119.304 119.070 0.024 0.000 2.456 47 H HA -0.099 4.457 4.556 -0.000 0.000 0.296 47 H C 1.929 177.266 175.328 0.014 0.000 1.079 47 H CA 1.132 57.195 56.048 0.025 0.000 1.322 47 H CB -0.350 29.442 29.762 0.050 0.000 1.388 47 H HN 0.228 nan 8.280 nan 0.000 0.538 48 L N 0.480 121.580 121.223 -0.205 0.000 2.068 48 L HA -0.065 4.275 4.340 -0.000 0.000 0.204 48 L C 2.901 179.743 176.870 -0.047 0.000 1.076 48 L CA 0.573 55.348 54.840 -0.108 0.000 0.753 48 L CB -0.288 41.680 42.059 -0.152 0.000 0.910 48 L HN 0.153 nan 8.230 nan 0.000 0.439 49 L N -0.374 120.818 121.223 -0.052 0.000 2.201 49 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 49 L C 1.752 178.617 176.870 -0.009 0.000 1.105 49 L CA 0.695 55.520 54.840 -0.025 0.000 0.775 49 L CB -0.571 41.470 42.059 -0.030 0.000 0.913 49 L HN 0.262 nan 8.230 nan 0.000 0.440 50 D N 0.293 120.693 120.400 -0.001 0.000 2.350 50 D HA 0.011 4.651 4.640 -0.000 0.000 0.216 50 D C 0.872 177.170 176.300 -0.003 0.000 0.968 50 D CA 0.582 54.585 54.000 0.006 0.000 0.894 50 D CB -0.104 40.709 40.800 0.022 0.000 0.909 50 D HN 0.221 nan 8.370 nan 0.000 0.520 51 L N 2.171 123.389 121.223 -0.009 0.000 2.426 51 L HA 0.160 4.500 4.340 -0.000 0.000 0.271 51 L C -1.880 174.976 176.870 -0.023 0.000 1.169 51 L CA -1.649 53.175 54.840 -0.026 0.000 0.836 51 L CB 0.036 42.074 42.059 -0.035 0.000 1.112 51 L HN -0.177 nan 8.230 nan 0.000 0.465 52 P HA 0.047 nan 4.420 nan 0.000 0.266 52 P C -0.427 176.857 177.300 -0.027 0.000 1.215 52 P CA 0.062 63.144 63.100 -0.030 0.000 0.763 52 P CB 0.721 32.396 31.700 -0.043 0.000 0.806 53 K N 0.945 121.344 120.400 -0.002 0.000 3.423 53 K HA -0.129 4.191 4.320 -0.000 0.000 0.275 53 K C 1.158 177.813 176.600 0.091 0.000 1.344 53 K CA 0.677 56.979 56.287 0.026 0.000 0.911 53 K CB -2.015 30.435 32.500 -0.083 0.000 1.503 53 K HN 0.476 nan 8.250 nan 0.000 0.499 54 A N 1.260 124.113 122.820 0.054 0.000 1.898 54 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 54 A C 1.938 179.556 177.584 0.057 0.000 1.181 54 A CA 1.856 53.926 52.037 0.055 0.000 0.620 54 A CB -0.247 18.766 19.000 0.022 0.000 0.819 54 A HN 0.462 nan 8.150 nan 0.000 0.442 55 E N -0.483 119.744 120.200 0.046 0.000 2.110 55 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 55 E C 2.081 178.706 176.600 0.042 0.000 0.988 55 E CA 1.785 58.203 56.400 0.031 0.000 0.804 55 E CB -0.038 29.675 29.700 0.020 0.000 0.745 55 E HN 0.779 nan 8.360 nan 0.000 0.458 56 T N -3.084 111.524 114.554 0.090 0.000 3.009 56 T HA 0.001 4.351 4.350 -0.000 0.000 0.258 56 T C 1.498 176.182 174.700 -0.027 0.000 1.063 56 T CA 0.606 62.746 62.100 0.068 0.000 1.139 56 T CB -0.067 68.894 68.868 0.155 0.000 0.890 56 T HN 0.225 nan 8.240 nan 0.000 0.471 57 H N -0.753 118.339 119.070 0.037 0.000 2.893 57 H HA 0.451 5.007 4.556 -0.000 0.000 0.270 57 H C -0.542 174.830 175.328 0.073 0.000 1.095 57 H CA -0.513 55.570 56.048 0.058 0.000 1.186 57 H CB 0.953 30.750 29.762 0.059 0.000 1.562 57 H HN 0.229 nan 8.280 nan 0.000 0.536 58 L N 2.414 123.726 121.223 0.148 0.000 2.329 58 L HA 0.326 4.666 4.340 -0.000 0.000 0.279 58 L C 0.101 177.030 176.870 0.097 0.000 1.014 58 L CA -0.325 54.588 54.840 0.122 0.000 0.814 58 L CB 1.657 43.766 42.059 0.083 0.000 1.257 58 L HN 0.050 nan 8.230 nan 0.000 0.424 59 T N 2.357 117.004 114.554 0.155 0.000 2.916 59 T HA 0.714 5.064 4.350 -0.000 0.000 0.292 59 T C -0.519 174.254 174.700 0.122 0.000 1.055 59 T CA -0.844 61.315 62.100 0.099 0.000 1.009 59 T CB 1.294 70.261 68.868 0.166 0.000 1.118 59 T HN 0.475 nan 8.240 nan 0.000 0.497 60 L N 1.111 122.251 121.223 -0.140 0.000 2.334 60 L HA 0.738 5.078 4.340 -0.000 0.000 0.276 60 L C -1.334 175.300 176.870 -0.394 0.000 1.014 60 L CA -0.833 53.956 54.840 -0.085 0.000 0.815 60 L CB 1.611 43.615 42.059 -0.092 0.000 1.268 60 L HN 0.713 nan 8.230 nan 0.000 0.428 61 W N 1.923 123.209 121.300 -0.023 0.000 3.097 61 W HA 0.429 5.088 4.660 -0.000 0.000 0.335 61 W C -0.471 176.003 176.519 -0.076 0.000 1.114 61 W CA -0.651 56.667 57.345 -0.044 0.000 1.231 61 W CB 1.480 30.918 29.460 -0.035 0.000 1.388 61 W HN 0.217 nan 8.180 nan 0.000 0.485 62 K N 2.430 122.883 120.400 0.087 0.000 2.276 62 K HA 0.764 5.084 4.320 -0.000 0.000 0.285 62 K C -0.475 176.068 176.600 -0.095 0.000 1.062 62 K CA -0.025 56.257 56.287 -0.009 0.000 0.918 62 K CB 0.462 32.943 32.500 -0.031 0.000 1.055 62 K HN 0.614 nan 8.250 nan 0.000 0.477 63 A N 3.688 126.383 122.820 -0.209 0.000 2.574 63 A HA 0.420 4.740 4.320 -0.000 0.000 0.297 63 A C -1.850 175.515 177.584 -0.365 0.000 1.062 63 A CA -0.820 50.902 52.037 -0.526 0.000 0.686 63 A CB 1.726 19.970 19.000 -1.258 0.000 1.285 63 A HN 0.725 nan 8.150 nan 0.000 0.403 64 D N 1.312 121.540 120.400 -0.287 0.000 2.879 64 D HA 0.418 5.058 4.640 -0.000 0.000 0.236 64 D C 0.696 177.112 176.300 0.195 0.000 1.171 64 D CA -0.506 53.502 54.000 0.013 0.000 0.868 64 D CB 1.848 42.654 40.800 0.011 0.000 1.598 64 D HN 0.342 nan 8.370 nan 0.000 0.497 65 L N 2.291 123.715 121.223 0.335 0.000 2.127 65 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 65 L C 2.376 179.347 176.870 0.168 0.000 1.089 65 L CA 1.487 56.514 54.840 0.311 0.000 0.757 65 L CB -0.248 41.946 42.059 0.224 0.000 0.899 65 L HN 0.480 nan 8.230 nan 0.000 0.434 66 A N -1.308 121.583 122.820 0.118 0.000 2.067 66 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 66 A C 0.466 178.084 177.584 0.056 0.000 1.158 66 A CA 0.810 52.890 52.037 0.072 0.000 0.661 66 A CB -0.314 18.718 19.000 0.054 0.000 0.801 66 A HN 0.240 nan 8.150 nan 0.000 0.452 67 D N 1.289 121.725 120.400 0.060 0.000 2.380 67 D HA 0.458 5.098 4.640 -0.000 0.000 0.230 67 D C 0.286 176.614 176.300 0.047 0.000 1.154 67 D CA 0.432 54.451 54.000 0.031 0.000 0.859 67 D CB 0.657 41.454 40.800 -0.005 0.000 1.045 67 D HN 0.471 nan 8.370 nan 0.000 0.495 68 E N 0.655 120.876 120.200 0.034 0.000 2.480 68 E HA 0.382 4.732 4.350 -0.000 0.000 0.258 68 E C 1.406 178.024 176.600 0.031 0.000 0.984 68 E CA 0.047 56.466 56.400 0.032 0.000 0.930 68 E CB -0.205 29.505 29.700 0.015 0.000 0.936 68 E HN 0.701 nan 8.360 nan 0.000 0.466 69 G N 1.580 110.409 108.800 0.047 0.000 2.184 69 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.264 69 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.264 69 G C 1.508 176.428 174.900 0.034 0.000 0.975 69 G CA 1.432 46.556 45.100 0.040 0.000 0.642 69 G HN 1.933 nan 8.290 nan 0.000 0.536 70 S N -0.763 114.944 115.700 0.011 0.000 2.474 70 S HA 0.136 4.606 4.470 -0.000 0.000 0.235 70 S C 1.700 176.143 174.600 -0.262 0.000 0.997 70 S CA 1.458 59.577 58.200 -0.135 0.000 0.949 70 S CB -0.356 62.705 63.200 -0.232 0.000 0.766 70 S HN 0.401 nan 8.310 nan 0.000 0.517 71 F N 1.632 121.555 119.950 -0.046 0.000 2.765 71 F HA 0.283 4.810 4.527 -0.000 0.000 0.302 71 F C 1.945 177.681 175.800 -0.108 0.000 1.111 71 F CA -0.195 57.756 58.000 -0.081 0.000 1.359 71 F CB -0.339 38.588 39.000 -0.122 0.000 1.097 71 F HN 0.198 nan 8.300 nan 0.000 0.577 72 D N 0.557 120.987 120.400 0.051 0.000 2.097 72 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 72 D C 2.250 178.523 176.300 -0.045 0.000 0.989 72 D CA 1.586 55.588 54.000 0.004 0.000 0.827 72 D CB 0.222 41.027 40.800 0.008 0.000 0.966 72 D HN 0.042 nan 8.370 nan 0.000 0.456 73 E N -0.383 119.796 120.200 -0.034 0.000 2.058 73 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 73 E C 2.272 178.669 176.600 -0.338 0.000 0.997 73 E CA 1.020 57.396 56.400 -0.040 0.000 0.801 73 E CB -0.907 28.886 29.700 0.154 0.000 0.746 73 E HN 0.553 nan 8.360 nan 0.000 0.450 74 A N 0.344 122.848 122.820 -0.527 0.000 1.933 74 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 74 A C 2.321 179.553 177.584 -0.587 0.000 1.175 74 A CA 1.594 52.996 52.037 -1.059 0.000 0.628 74 A CB -0.554 18.001 19.000 -0.742 0.000 0.814 74 A HN 0.435 nan 8.150 nan 0.000 0.444 75 I N -0.641 119.762 120.570 -0.279 0.000 2.406 75 I HA -0.088 4.081 4.170 -0.000 0.000 0.249 75 I C 0.388 176.425 176.117 -0.133 0.000 1.122 75 I CA 0.347 61.548 61.300 -0.165 0.000 1.431 75 I CB -0.134 37.813 38.000 -0.088 0.000 1.087 75 I HN 0.034 nan 8.210 nan 0.000 0.424 76 K N 1.844 122.172 120.400 -0.120 0.000 2.491 76 K HA 0.037 4.357 4.320 -0.000 0.000 0.279 76 K C 0.962 177.527 176.600 -0.057 0.000 1.026 76 K CA 1.095 57.343 56.287 -0.065 0.000 1.070 76 K CB 0.164 32.641 32.500 -0.039 0.000 0.887 76 K HN 0.496 nan 8.250 nan 0.000 0.481 77 G N 2.022 110.810 108.800 -0.021 0.000 2.217 77 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.246 77 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.246 77 G C 0.402 175.310 174.900 0.013 0.000 0.990 77 G CA 0.028 45.130 45.100 0.002 0.000 0.627 77 G HN 0.608 nan 8.290 nan 0.000 0.522 78 C N 1.521 120.817 119.300 -0.007 0.000 2.534 78 C HA 0.587 5.047 4.460 -0.000 0.000 0.385 78 C C 2.308 177.334 174.990 0.060 0.000 1.264 78 C CA 0.683 59.712 59.018 0.018 0.000 2.342 78 C CB 1.000 28.722 27.740 -0.030 0.000 2.564 78 C HN 0.745 nan 8.230 nan 0.000 0.603 79 T N -0.884 113.744 114.554 0.124 0.000 3.081 79 T HA 0.335 4.685 4.350 -0.000 0.000 0.255 79 T C 0.589 175.447 174.700 0.264 0.000 1.113 79 T CA 0.589 62.810 62.100 0.201 0.000 1.082 79 T CB 0.012 69.053 68.868 0.288 0.000 0.939 79 T HN 1.082 nan 8.240 nan 0.000 0.506 80 G N -0.152 108.692 108.800 0.072 0.000 2.732 80 G HA2 0.538 4.498 3.960 -0.000 0.000 0.296 80 G HA3 0.538 4.498 3.960 -0.000 0.000 0.296 80 G C -2.026 172.654 174.900 -0.366 0.000 1.448 80 G CA -0.605 44.361 45.100 -0.223 0.000 0.911 80 G HN 0.226 nan 8.290 nan 0.000 0.528 81 V N 0.920 120.555 119.914 -0.465 0.000 2.638 81 V HA 0.588 4.708 4.120 -0.000 0.000 0.306 81 V C -1.239 174.548 176.094 -0.511 0.000 1.052 81 V CA -0.694 61.407 62.300 -0.331 0.000 0.885 81 V CB 1.683 33.414 31.823 -0.154 0.000 0.999 81 V HN 0.620 nan 8.190 nan 0.000 0.424 82 F N 3.284 123.196 119.950 -0.062 0.000 2.347 82 F HA 0.420 4.947 4.527 -0.000 0.000 0.366 82 F C 0.222 176.095 175.800 0.121 0.000 1.107 82 F CA -0.542 57.471 58.000 0.022 0.000 1.058 82 F CB 0.882 39.865 39.000 -0.028 0.000 1.236 82 F HN 0.570 nan 8.300 nan 0.000 0.456 83 H N 3.673 122.860 119.070 0.194 0.000 2.872 83 H HA 0.400 4.956 4.556 -0.000 0.000 0.273 83 H C 0.079 175.532 175.328 0.209 0.000 1.205 83 H CA -0.506 55.647 56.048 0.174 0.000 1.342 83 H CB 0.616 30.485 29.762 0.178 0.000 1.469 83 H HN 0.471 nan 8.280 nan 0.000 0.487 84 V N 3.493 123.453 119.914 0.077 0.000 3.379 84 V HA 0.282 4.401 4.120 -0.000 0.000 0.249 84 V C 1.422 177.482 176.094 -0.057 0.000 1.184 84 V CA 0.556 62.837 62.300 -0.032 0.000 1.106 84 V CB -0.471 31.362 31.823 0.016 0.000 0.826 84 V HN 0.848 nan 8.190 nan 0.000 0.465 85 A N 0.223 123.080 122.820 0.062 0.000 2.483 85 A HA 0.474 4.794 4.320 -0.000 0.000 0.238 85 A C 0.292 177.937 177.584 0.101 0.000 1.070 85 A CA 0.993 53.116 52.037 0.144 0.000 0.770 85 A CB 0.204 19.391 19.000 0.312 0.000 1.008 85 A HN 0.330 nan 8.150 nan 0.000 0.497 86 T N 2.049 116.681 114.554 0.130 0.000 2.977 86 T HA 0.530 4.880 4.350 -0.000 0.000 0.345 86 T C -3.096 171.681 174.700 0.129 0.000 1.562 86 T CA -0.712 61.482 62.100 0.156 0.000 1.090 86 T CB 1.215 70.196 68.868 0.187 0.000 1.383 86 T HN 0.528 nan 8.240 nan 0.000 0.484 87 P HA 0.342 nan 4.420 nan 0.000 0.271 87 P C 0.209 177.545 177.300 0.059 0.000 1.226 87 P CA -0.415 62.733 63.100 0.079 0.000 0.765 87 P CB 0.400 32.148 31.700 0.079 0.000 0.835 88 M N 0.323 119.886 119.600 -0.062 0.000 2.383 88 M HA 0.090 4.570 4.480 -0.000 0.000 0.247 88 M C 0.154 176.265 176.300 -0.316 0.000 1.117 88 M CA -0.292 54.865 55.300 -0.238 0.000 0.995 88 M CB -0.704 31.685 32.600 -0.351 0.000 1.480 88 M HN 0.293 nan 8.290 nan 0.000 0.485 89 D N 0.367 120.681 120.400 -0.144 0.000 2.382 89 D HA -0.008 4.632 4.640 -0.000 0.000 0.259 89 D C 0.519 176.828 176.300 0.016 0.000 1.224 89 D CA 0.219 54.142 54.000 -0.128 0.000 0.894 89 D CB 0.505 41.265 40.800 -0.067 0.000 1.127 89 D HN -0.013 nan 8.370 nan 0.000 0.487 90 F N 1.796 121.633 119.950 -0.188 0.000 2.664 90 F HA 0.114 4.641 4.527 -0.000 0.000 0.296 90 F C 1.314 177.001 175.800 -0.187 0.000 1.125 90 F CA 0.243 58.104 58.000 -0.232 0.000 1.444 90 F CB -0.171 38.691 39.000 -0.230 0.000 1.114 90 F HN 0.466 nan 8.300 nan 0.000 0.576 91 E N -0.730 119.498 120.200 0.048 0.000 2.736 91 E HA 0.113 4.463 4.350 -0.000 0.000 0.208 91 E C 0.303 176.905 176.600 0.003 0.000 0.996 91 E CA -0.194 56.220 56.400 0.023 0.000 1.104 91 E CB 0.502 30.216 29.700 0.025 0.000 1.111 91 E HN -0.083 nan 8.360 nan 0.000 0.455 92 S N 0.790 116.479 115.700 -0.019 0.000 2.560 92 S HA 0.151 4.621 4.470 -0.000 0.000 0.284 92 S C 1.380 175.986 174.600 0.010 0.000 1.327 92 S CA 0.603 58.795 58.200 -0.015 0.000 1.055 92 S CB 0.750 63.930 63.200 -0.033 0.000 0.868 92 S HN 0.444 nan 8.310 nan 0.000 0.506 93 K N 2.266 122.676 120.400 0.017 0.000 2.400 93 K HA 0.125 4.445 4.320 -0.000 0.000 0.194 93 K C 0.435 177.059 176.600 0.039 0.000 1.033 93 K CA 1.057 57.364 56.287 0.032 0.000 1.021 93 K CB -0.151 32.364 32.500 0.025 0.000 0.808 93 K HN 0.775 nan 8.250 nan 0.000 0.505 94 D N -0.740 119.677 120.400 0.029 0.000 2.552 94 D HA 0.272 4.912 4.640 -0.000 0.000 0.285 94 D C -2.420 173.894 176.300 0.023 0.000 1.206 94 D CA -2.177 51.844 54.000 0.034 0.000 0.826 94 D CB 1.532 42.349 40.800 0.028 0.000 1.179 94 D HN -0.050 nan 8.370 nan 0.000 0.508 95 P HA -0.111 nan 4.420 nan 0.000 0.218 95 P C 1.180 178.476 177.300 -0.007 0.000 1.148 95 P CA 0.797 63.874 63.100 -0.039 0.000 0.822 95 P CB 0.575 32.205 31.700 -0.117 0.000 0.784 96 E N -0.542 119.681 120.200 0.038 0.000 2.077 96 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 96 E C 1.780 178.400 176.600 0.035 0.000 0.989 96 E CA 1.356 57.785 56.400 0.049 0.000 0.800 96 E CB -0.563 29.177 29.700 0.067 0.000 0.746 96 E HN 0.155 nan 8.360 nan 0.000 0.452 97 N N -0.222 118.496 118.700 0.031 0.000 2.387 97 N HA -0.020 4.720 4.740 -0.000 0.000 0.176 97 N C 1.246 176.771 175.510 0.025 0.000 1.022 97 N CA 0.585 53.651 53.050 0.028 0.000 0.883 97 N CB 0.115 38.617 38.487 0.026 0.000 1.019 97 N HN 0.258 nan 8.380 nan 0.000 0.435 98 E N 0.194 120.405 120.200 0.019 0.000 2.371 98 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 98 E C 1.116 177.728 176.600 0.019 0.000 1.012 98 E CA 0.438 56.849 56.400 0.017 0.000 0.860 98 E CB 0.699 30.404 29.700 0.008 0.000 0.811 98 E HN 0.063 nan 8.360 nan 0.000 0.502 99 V N -0.227 119.695 119.914 0.015 0.000 3.658 99 V HA -0.010 4.110 4.120 -0.000 0.000 0.197 99 V C 1.803 177.918 176.094 0.036 0.000 1.295 99 V CA -0.037 62.277 62.300 0.023 0.000 1.298 99 V CB -0.116 31.699 31.823 -0.013 0.000 1.347 99 V HN 0.070 nan 8.190 nan 0.000 0.548 100 I N 0.840 121.420 120.570 0.017 0.000 2.127 100 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 100 I C 2.513 178.655 176.117 0.042 0.000 1.075 100 I CA 2.181 63.500 61.300 0.032 0.000 1.334 100 I CB -0.295 37.723 38.000 0.031 0.000 1.040 100 I HN 0.294 nan 8.210 nan 0.000 0.405 101 K N 0.940 121.362 120.400 0.037 0.000 2.002 101 K HA -0.153 4.167 4.320 -0.000 0.000 0.209 101 K C -0.582 176.039 176.600 0.034 0.000 1.048 101 K CA 1.658 57.965 56.287 0.033 0.000 0.930 101 K CB -0.901 31.617 32.500 0.030 0.000 0.714 101 K HN 0.188 nan 8.250 nan 0.000 0.438 102 P HA -0.098 nan 4.420 nan 0.000 0.218 102 P C 0.971 178.312 177.300 0.068 0.000 1.149 102 P CA 1.419 64.553 63.100 0.056 0.000 0.817 102 P CB -0.140 31.600 31.700 0.068 0.000 0.785 103 T N 0.653 115.256 114.554 0.082 0.000 2.684 103 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 103 T C 1.981 176.718 174.700 0.062 0.000 1.036 103 T CA 1.322 63.487 62.100 0.108 0.000 1.148 103 T CB -0.815 68.127 68.868 0.124 0.000 0.863 103 T HN 0.080 nan 8.240 nan 0.000 0.436 104 I N 0.821 121.410 120.570 0.031 0.000 2.163 104 I HA -0.123 4.047 4.170 -0.000 0.000 0.240 104 I C 2.684 178.766 176.117 -0.058 0.000 1.081 104 I CA 1.398 62.689 61.300 -0.015 0.000 1.353 104 I CB -0.351 37.648 38.000 -0.001 0.000 1.054 104 I HN 0.264 nan 8.210 nan 0.000 0.407 105 E N 0.725 120.904 120.200 -0.034 0.000 2.106 105 E HA -0.126 4.223 4.350 -0.000 0.000 0.192 105 E C 2.315 178.867 176.600 -0.080 0.000 0.984 105 E CA 1.043 57.411 56.400 -0.053 0.000 0.806 105 E CB -0.299 29.390 29.700 -0.019 0.000 0.750 105 E HN 0.593 nan 8.360 nan 0.000 0.458 106 G N 1.448 110.219 108.800 -0.049 0.000 2.418 106 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.217 106 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.217 106 G C 1.572 176.323 174.900 -0.249 0.000 1.158 106 G CA 1.023 46.070 45.100 -0.088 0.000 0.771 106 G HN 0.129 nan 8.290 nan 0.000 0.545 107 M N 0.421 119.904 119.600 -0.195 0.000 2.080 107 M HA 0.068 4.548 4.480 -0.000 0.000 0.260 107 M C 2.336 178.382 176.300 -0.423 0.000 1.068 107 M CA 1.424 56.542 55.300 -0.304 0.000 1.109 107 M CB -0.494 31.927 32.600 -0.298 0.000 1.342 107 M HN 0.160 nan 8.290 nan 0.000 0.405 108 L N -0.892 120.106 121.223 -0.374 0.000 2.093 108 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 108 L C 2.508 179.091 176.870 -0.478 0.000 1.085 108 L CA 1.121 55.664 54.840 -0.494 0.000 0.755 108 L CB -1.542 40.312 42.059 -0.342 0.000 0.904 108 L HN 0.564 nan 8.230 nan 0.000 0.435 109 G N 0.509 109.127 108.800 -0.304 0.000 2.446 109 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.217 109 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.217 109 G C 1.587 176.335 174.900 -0.253 0.000 1.168 109 G CA 0.789 45.758 45.100 -0.217 0.000 0.771 109 G HN 0.272 nan 8.290 nan 0.000 0.551 110 I N 0.514 120.866 120.570 -0.364 0.000 2.286 110 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 110 I C 2.962 178.880 176.117 -0.332 0.000 1.115 110 I CA 0.993 62.056 61.300 -0.395 0.000 1.392 110 I CB -0.107 37.490 38.000 -0.670 0.000 1.065 110 I HN 0.198 nan 8.210 nan 0.000 0.418 111 M N -0.054 119.283 119.600 -0.438 0.000 2.117 111 M HA -0.246 4.234 4.480 -0.000 0.000 0.262 111 M C 2.383 178.507 176.300 -0.293 0.000 1.065 111 M CA 1.674 56.706 55.300 -0.446 0.000 1.114 111 M CB -0.544 31.587 32.600 -0.782 0.000 1.361 111 M HN 0.114 nan 8.290 nan 0.000 0.408 112 K N 0.467 120.660 120.400 -0.345 0.000 2.044 112 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 112 K C 1.964 178.537 176.600 -0.046 0.000 1.049 112 K CA 2.001 58.231 56.287 -0.095 0.000 0.927 112 K CB -0.013 32.430 32.500 -0.095 0.000 0.713 112 K HN 0.172 nan 8.250 nan 0.000 0.443 113 S N 0.155 115.806 115.700 -0.082 0.000 2.399 113 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 113 S C 2.078 176.651 174.600 -0.045 0.000 1.022 113 S CA 1.192 59.362 58.200 -0.050 0.000 0.983 113 S CB -0.316 62.856 63.200 -0.046 0.000 0.803 113 S HN 0.447 nan 8.310 nan 0.000 0.480 114 C N 1.585 120.847 119.300 -0.063 0.000 2.457 114 C HA 0.118 4.578 4.460 -0.000 0.000 0.278 114 C C 3.028 178.017 174.990 -0.000 0.000 1.309 114 C CA 0.277 59.273 59.018 -0.036 0.000 1.735 114 C CB -1.488 26.226 27.740 -0.044 0.000 1.992 114 C HN 0.677 nan 8.230 nan 0.000 0.493 115 A N 0.762 123.594 122.820 0.020 0.000 1.902 115 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 115 A C 2.363 179.961 177.584 0.024 0.000 1.181 115 A CA 2.086 54.147 52.037 0.041 0.000 0.623 115 A CB -0.896 18.153 19.000 0.081 0.000 0.818 115 A HN 0.566 nan 8.150 nan 0.000 0.443 116 A N -0.402 122.428 122.820 0.017 0.000 1.969 116 A HA 0.373 4.692 4.320 -0.000 0.000 0.218 116 A C 1.580 179.168 177.584 0.007 0.000 1.169 116 A CA 1.189 53.233 52.037 0.011 0.000 0.635 116 A CB -0.765 18.240 19.000 0.007 0.000 0.810 116 A HN 1.152 nan 8.150 nan 0.000 0.445 117 A N 0.425 123.246 122.820 0.002 0.000 2.666 117 A HA 0.444 4.764 4.320 -0.000 0.000 0.312 117 A C 0.889 178.480 177.584 0.012 0.000 1.471 117 A CA -0.529 51.509 52.037 0.001 0.000 1.134 117 A CB 0.045 19.038 19.000 -0.013 0.000 1.129 117 A HN 0.207 nan 8.150 nan 0.000 0.539 118 K N 1.113 121.522 120.400 0.015 0.000 2.280 118 K HA -0.111 4.209 4.320 -0.000 0.000 0.202 118 K C 1.905 178.521 176.600 0.026 0.000 1.047 118 K CA 1.861 58.160 56.287 0.020 0.000 0.942 118 K CB -0.785 31.725 32.500 0.017 0.000 0.739 118 K HN 0.841 nan 8.250 nan 0.000 0.457 119 T N -1.530 113.041 114.554 0.028 0.000 2.951 119 T HA -0.011 4.339 4.350 -0.000 0.000 0.268 119 T C 1.110 175.842 174.700 0.054 0.000 1.073 119 T CA 0.051 62.174 62.100 0.039 0.000 1.134 119 T CB -0.290 68.602 68.868 0.040 0.000 0.884 119 T HN -0.159 nan 8.240 nan 0.000 0.479 120 V N 4.318 124.259 119.914 0.045 0.000 2.403 120 V HA 0.157 4.277 4.120 -0.000 0.000 0.265 120 V C 1.815 177.954 176.094 0.076 0.000 1.034 120 V CA -0.308 62.028 62.300 0.060 0.000 1.036 120 V CB 0.151 31.991 31.823 0.027 0.000 1.032 120 V HN 0.596 nan 8.190 nan 0.000 0.478 121 R N 4.577 125.142 120.500 0.108 0.000 2.153 121 R HA 0.128 4.468 4.340 -0.000 0.000 0.218 121 R C 1.013 177.372 176.300 0.100 0.000 1.072 121 R CA 0.365 56.515 56.100 0.084 0.000 0.990 121 R CB 0.476 30.803 30.300 0.045 0.000 0.889 121 R HN 0.553 nan 8.270 nan 0.000 0.452 122 R N 0.347 120.946 120.500 0.165 0.000 2.561 122 R HA 0.274 4.614 4.340 -0.000 0.000 0.266 122 R C -2.070 174.296 176.300 0.109 0.000 1.091 122 R CA -0.834 55.362 56.100 0.161 0.000 0.927 122 R CB 1.596 32.002 30.300 0.176 0.000 1.240 122 R HN 0.116 nan 8.270 nan 0.000 0.449 123 L N 4.510 125.795 121.223 0.103 0.000 2.295 123 L HA 0.577 4.917 4.340 -0.000 0.000 0.285 123 L C -1.476 175.415 176.870 0.035 0.000 1.035 123 L CA -0.348 54.532 54.840 0.067 0.000 0.806 123 L CB 1.973 44.147 42.059 0.191 0.000 1.214 123 L HN 0.412 nan 8.230 nan 0.000 0.426 124 V N 5.955 125.809 119.914 -0.099 0.000 2.409 124 V HA 0.392 4.511 4.120 -0.000 0.000 0.291 124 V C -0.711 175.443 176.094 0.100 0.000 1.020 124 V CA -0.451 61.796 62.300 -0.088 0.000 0.848 124 V CB 1.132 32.888 31.823 -0.111 0.000 0.990 124 V HN 0.647 nan 8.190 nan 0.000 0.430 125 F N 3.700 123.563 119.950 -0.146 0.000 2.427 125 F HA 0.570 5.097 4.527 0.000 0.000 0.346 125 F C 0.616 176.398 175.800 -0.031 0.000 1.120 125 F CA -0.485 57.504 58.000 -0.019 0.000 1.033 125 F CB 1.678 40.703 39.000 0.041 0.000 1.126 125 F HN 0.470 nan 8.300 nan 0.000 0.462 126 T N 5.471 119.705 114.554 -0.533 0.000 2.776 126 T HA 0.177 4.527 4.350 -0.000 0.000 0.292 126 T C 0.559 174.594 174.700 -1.107 0.000 0.921 126 T CA 0.009 61.797 62.100 -0.520 0.000 1.038 126 T CB 0.660 69.446 68.868 -0.137 0.000 0.910 126 T HN 0.696 nan 8.240 nan 0.000 0.536 127 S N 2.719 117.951 115.700 -0.780 0.000 2.140 127 S HA 0.676 5.146 4.470 -0.000 0.000 0.218 127 S C 0.387 174.865 174.600 -0.204 0.000 1.282 127 S CA -0.413 57.498 58.200 -0.481 0.000 1.050 127 S CB 0.578 63.722 63.200 -0.092 0.000 0.907 127 S HN 0.709 nan 8.310 nan 0.000 0.420 128 S N -2.038 113.608 115.700 -0.090 0.000 2.565 128 S HA 0.558 5.028 4.470 -0.000 0.000 0.274 128 S C 0.181 174.739 174.600 -0.071 0.000 1.144 128 S CA 0.051 58.222 58.200 -0.048 0.000 0.849 128 S CB 0.692 63.863 63.200 -0.048 0.000 1.103 128 S HN 0.998 nan 8.310 nan 0.000 0.455 129 A N 2.462 125.218 122.820 -0.106 0.000 2.070 129 A HA 0.152 4.472 4.320 -0.000 0.000 0.220 129 A C 2.005 179.442 177.584 -0.244 0.000 1.159 129 A CA 2.003 53.953 52.037 -0.146 0.000 0.656 129 A CB -1.301 17.427 19.000 -0.453 0.000 0.800 129 A HN 1.377 nan 8.150 nan 0.000 0.453 130 G N -0.420 108.162 108.800 -0.363 0.000 2.498 130 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.219 130 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.219 130 G C 1.543 176.271 174.900 -0.287 0.000 1.119 130 G CA 1.728 46.408 45.100 -0.699 0.000 0.766 130 G HN 0.716 nan 8.290 nan 0.000 0.552 131 T N -2.527 111.954 114.554 -0.121 0.000 3.088 131 T HA 0.163 4.513 4.350 -0.000 0.000 0.259 131 T C 1.966 176.634 174.700 -0.054 0.000 1.122 131 T CA 1.030 63.137 62.100 0.012 0.000 1.095 131 T CB 0.323 69.227 68.868 0.059 0.000 0.930 131 T HN 0.016 nan 8.240 nan 0.000 0.508 132 V N 2.550 122.375 119.914 -0.148 0.000 2.743 132 V HA 0.201 4.321 4.120 -0.000 0.000 0.237 132 V C 1.691 177.624 176.094 -0.268 0.000 1.113 132 V CA 0.963 63.129 62.300 -0.223 0.000 1.141 132 V CB -0.020 31.665 31.823 -0.231 0.000 0.873 132 V HN 0.708 nan 8.190 nan 0.000 0.486 133 N N 0.143 118.630 118.700 -0.355 0.000 2.416 133 N HA 0.114 4.854 4.740 -0.000 0.000 0.267 133 N C -0.324 175.051 175.510 -0.225 0.000 1.294 133 N CA -0.211 52.510 53.050 -0.547 0.000 0.891 133 N CB 0.165 38.001 38.487 -1.085 0.000 1.238 133 N HN 0.264 nan 8.380 nan 0.000 0.508 134 I N 2.602 123.112 120.570 -0.099 0.000 2.241 134 I HA 0.199 4.369 4.170 -0.000 0.000 0.294 134 I C 0.293 176.576 176.117 0.276 0.000 1.145 134 I CA 0.134 61.478 61.300 0.074 0.000 1.261 134 I CB -0.715 37.305 38.000 0.032 0.000 1.475 134 I HN 0.362 nan 8.210 nan 0.000 0.533 135 Q N 3.007 122.930 119.800 0.205 0.000 2.575 135 Q HA 0.358 4.698 4.340 -0.000 0.000 0.290 135 Q C -0.025 175.682 176.000 -0.488 0.000 0.963 135 Q CA -0.746 55.000 55.803 -0.095 0.000 0.783 135 Q CB 1.960 30.688 28.738 -0.016 0.000 1.467 135 Q HN 0.355 nan 8.270 nan 0.000 0.402 136 E N 0.383 119.944 120.200 -1.065 0.000 2.072 136 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 136 E C -0.164 176.295 176.600 -0.236 0.000 0.985 136 E CA 1.144 57.024 56.400 -0.867 0.000 0.801 136 E CB 0.174 29.410 29.700 -0.774 0.000 0.750 136 E HN 0.589 nan 8.360 nan 0.000 0.452 137 H N 0.291 119.237 119.070 -0.206 0.000 2.467 137 H HA 0.190 4.745 4.556 -0.000 0.000 0.326 137 H C -0.931 174.397 175.328 0.001 0.000 1.094 137 H CA -0.804 55.197 56.048 -0.079 0.000 1.253 137 H CB 0.804 30.523 29.762 -0.071 0.000 1.439 137 H HN -0.094 nan 8.280 nan 0.000 0.479 138 Q N 4.697 124.147 119.800 -0.583 0.000 2.274 138 Q HA 0.219 4.558 4.340 -0.000 0.000 0.256 138 Q C -0.176 175.538 176.000 -0.478 0.000 0.927 138 Q CA -0.518 55.121 55.803 -0.273 0.000 0.939 138 Q CB 1.794 30.475 28.738 -0.095 0.000 1.201 138 Q HN 0.681 nan 8.270 nan 0.000 0.426 139 L N 4.074 125.144 121.223 -0.256 0.000 2.464 139 L HA 0.093 4.433 4.340 -0.000 0.000 0.264 139 L C -1.156 175.550 176.870 -0.272 0.000 1.199 139 L CA -1.489 53.140 54.840 -0.352 0.000 0.818 139 L CB -0.006 41.630 42.059 -0.707 0.000 1.102 139 L HN 0.390 nan 8.230 nan 0.000 0.473 140 P HA -0.066 nan 4.420 nan 0.000 0.217 140 P C -0.265 176.970 177.300 -0.107 0.000 1.150 140 P CA 0.918 63.956 63.100 -0.102 0.000 0.832 140 P CB 0.272 31.930 31.700 -0.070 0.000 0.787 141 V N -1.020 118.760 119.914 -0.223 0.000 2.577 141 V HA 0.296 4.416 4.120 -0.000 0.000 0.303 141 V C -0.879 174.963 176.094 -0.421 0.000 1.042 141 V CA -0.909 61.275 62.300 -0.193 0.000 0.872 141 V CB 1.602 33.353 31.823 -0.120 0.000 0.998 141 V HN -0.104 nan 8.190 nan 0.000 0.423 142 Y N 3.181 123.291 120.300 -0.317 0.000 2.334 142 Y HA 0.628 5.178 4.550 -0.000 0.000 0.328 142 Y C 0.354 175.995 175.900 -0.432 0.000 1.130 142 Y CA -0.311 57.493 58.100 -0.493 0.000 1.163 142 Y CB 1.602 39.471 38.460 -0.985 0.000 1.207 142 Y HN 0.878 nan 8.280 nan 0.000 0.471 143 D N -0.588 119.690 120.400 -0.203 0.000 2.758 143 D HA 0.230 4.870 4.640 -0.000 0.000 0.279 143 D C -0.038 176.146 176.300 -0.192 0.000 1.111 143 D CA -0.714 53.182 54.000 -0.174 0.000 1.109 143 D CB 0.536 41.261 40.800 -0.126 0.000 1.428 143 D HN 0.370 nan 8.370 nan 0.000 0.586 144 E N -0.873 119.221 120.200 -0.177 0.000 2.478 144 E HA -0.016 4.334 4.350 -0.000 0.000 0.198 144 E C 1.500 177.969 176.600 -0.220 0.000 1.046 144 E CA 0.938 57.205 56.400 -0.221 0.000 0.870 144 E CB -0.170 29.399 29.700 -0.218 0.000 0.818 144 E HN 0.455 nan 8.360 nan 0.000 0.527 145 S N -1.104 114.509 115.700 -0.143 0.000 2.527 145 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 145 S C 0.861 175.454 174.600 -0.012 0.000 0.985 145 S CA -0.311 57.856 58.200 -0.055 0.000 0.921 145 S CB -0.145 63.033 63.200 -0.038 0.000 0.772 145 S HN 0.128 nan 8.310 nan 0.000 0.529 146 C N 1.803 121.029 119.300 -0.123 0.000 2.388 146 C HA 0.692 5.152 4.460 -0.000 0.000 0.362 146 C C -0.528 174.337 174.990 -0.208 0.000 1.266 146 C CA -0.973 58.023 59.018 -0.036 0.000 2.028 146 C CB -0.760 27.021 27.740 0.068 0.000 2.440 146 C HN 0.679 nan 8.230 nan 0.000 0.547 147 W N 1.270 122.594 121.300 0.039 0.000 2.936 147 W HA 0.488 5.148 4.660 0.000 0.000 0.338 147 W C 0.143 176.689 176.519 0.044 0.000 1.121 147 W CA -0.291 57.078 57.345 0.039 0.000 1.209 147 W CB 1.155 30.643 29.460 0.047 0.000 1.420 147 W HN 0.559 nan 8.180 nan 0.000 0.516 148 S N 1.135 117.009 115.700 0.291 0.000 2.589 148 S HA 0.036 4.505 4.470 -0.000 0.000 0.265 148 S C -0.601 174.136 174.600 0.228 0.000 1.342 148 S CA -0.173 58.143 58.200 0.194 0.000 1.005 148 S CB 0.420 63.699 63.200 0.132 0.000 0.909 148 S HN 0.388 nan 8.310 nan 0.000 0.555 149 D N 1.153 121.685 120.400 0.219 0.000 2.427 149 D HA 0.237 4.877 4.640 -0.000 0.000 0.226 149 D C 0.667 177.108 176.300 0.235 0.000 1.076 149 D CA -0.423 53.707 54.000 0.217 0.000 0.849 149 D CB 0.524 41.455 40.800 0.219 0.000 1.052 149 D HN 0.223 nan 8.370 nan 0.000 0.515 150 M N 2.587 122.293 119.600 0.178 0.000 2.254 150 M HA -0.053 4.427 4.480 -0.000 0.000 0.265 150 M C 2.063 178.438 176.300 0.125 0.000 1.066 150 M CA 1.070 56.464 55.300 0.156 0.000 1.123 150 M CB -1.120 31.558 32.600 0.130 0.000 1.388 150 M HN 0.604 nan 8.290 nan 0.000 0.425 151 E N 0.397 120.671 120.200 0.123 0.000 2.051 151 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 151 E C 1.801 178.469 176.600 0.112 0.000 0.991 151 E CA 1.681 58.139 56.400 0.096 0.000 0.799 151 E CB -1.332 28.425 29.700 0.095 0.000 0.748 151 E HN 0.510 nan 8.360 nan 0.000 0.449 152 F N 0.274 120.242 119.950 0.030 0.000 2.102 152 F HA -0.124 4.403 4.527 -0.000 0.000 0.298 152 F C 2.602 178.417 175.800 0.024 0.000 1.105 152 F CA 1.422 59.437 58.000 0.025 0.000 1.239 152 F CB -0.882 38.143 39.000 0.042 0.000 0.991 152 F HN 0.367 nan 8.300 nan 0.000 0.474 153 C N 1.955 121.165 119.300 -0.150 0.000 2.393 153 C HA -0.204 4.256 4.460 -0.000 0.000 0.276 153 C C 3.011 177.875 174.990 -0.209 0.000 1.215 153 C CA 1.736 60.652 59.018 -0.171 0.000 1.743 153 C CB -1.304 26.518 27.740 0.136 0.000 2.044 153 C HN 0.561 nan 8.230 nan 0.000 0.464 154 R N 0.240 120.657 120.500 -0.137 0.000 2.120 154 R HA -0.072 4.268 4.340 -0.000 0.000 0.234 154 R C 2.379 178.402 176.300 -0.462 0.000 1.123 154 R CA 1.537 57.449 56.100 -0.314 0.000 0.975 154 R CB -0.401 29.826 30.300 -0.121 0.000 0.866 154 R HN 0.671 nan 8.270 nan 0.000 0.446 155 A N 1.018 123.653 122.820 -0.308 0.000 1.874 155 A HA -0.132 4.188 4.320 -0.000 0.000 0.214 155 A C 2.022 179.411 177.584 -0.325 0.000 1.189 155 A CA 1.158 53.040 52.037 -0.258 0.000 0.615 155 A CB -0.179 18.752 19.000 -0.115 0.000 0.830 155 A HN 0.035 nan 8.150 nan 0.000 0.443 156 K N 0.035 120.174 120.400 -0.435 0.000 2.155 156 K HA -0.057 4.263 4.320 -0.000 0.000 0.203 156 K C 0.171 176.551 176.600 -0.367 0.000 1.052 156 K CA 0.988 57.027 56.287 -0.413 0.000 0.948 156 K CB -0.386 31.680 32.500 -0.722 0.000 0.728 156 K HN 0.417 nan 8.250 nan 0.000 0.448 157 K N 1.277 121.375 120.400 -0.504 0.000 3.278 157 K HA -0.179 4.141 4.320 -0.000 0.000 0.270 157 K C 0.190 176.709 176.600 -0.135 0.000 0.955 157 K CA 0.655 56.584 56.287 -0.595 0.000 0.723 157 K CB -1.657 30.370 32.500 -0.789 0.000 1.382 157 K HN 0.370 nan 8.250 nan 0.000 0.461 158 M N -1.542 118.031 119.600 -0.045 0.000 2.167 158 M HA 0.095 4.575 4.480 -0.000 0.000 0.300 158 M C 0.319 176.645 176.300 0.043 0.000 1.171 158 M CA 0.611 55.922 55.300 0.019 0.000 1.171 158 M CB -0.494 32.134 32.600 0.048 0.000 1.396 158 M HN 0.058 nan 8.290 nan 0.000 0.466 159 T N 2.121 116.641 114.554 -0.057 0.000 2.849 159 T HA 0.311 4.661 4.350 -0.000 0.000 0.289 159 T C 1.067 175.452 174.700 -0.524 0.000 1.010 159 T CA 1.501 63.459 62.100 -0.237 0.000 1.161 159 T CB -0.319 68.375 68.868 -0.291 0.000 0.989 159 T HN 1.320 nan 8.240 nan 0.000 0.523 160 A N 3.190 125.488 122.820 -0.870 0.000 3.080 160 A HA -0.135 4.185 4.320 -0.000 0.000 0.254 160 A C 1.549 178.408 177.584 -1.207 0.000 1.277 160 A CA 1.318 52.398 52.037 -1.595 0.000 1.065 160 A CB -2.658 14.947 19.000 -2.326 0.000 1.160 160 A HN 1.080 nan 8.150 nan 0.000 0.886 161 W N 0.240 121.192 121.300 -0.581 0.000 2.321 161 W HA -0.329 4.331 4.660 -0.000 0.000 0.306 161 W C 2.003 178.414 176.519 -0.181 0.000 1.217 161 W CA 2.184 59.369 57.345 -0.267 0.000 1.257 161 W CB -1.498 27.871 29.460 -0.152 0.000 1.145 161 W HN 0.832 nan 8.180 nan 0.000 0.509 162 M N -0.425 118.322 119.600 -1.421 0.000 2.132 162 M HA -0.169 4.311 4.480 -0.000 0.000 0.263 162 M C 2.476 178.517 176.300 -0.432 0.000 1.065 162 M CA 2.035 56.610 55.300 -1.208 0.000 1.122 162 M CB -1.725 30.072 32.600 -1.338 0.000 1.365 162 M HN -0.043 nan 8.290 nan 0.000 0.411 163 Y N 1.538 121.540 120.300 -0.497 0.000 2.097 163 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 163 Y C 1.821 177.694 175.900 -0.045 0.000 1.152 163 Y CA 1.603 59.563 58.100 -0.233 0.000 1.136 163 Y CB -0.706 37.614 38.460 -0.233 0.000 0.975 163 Y HN 0.149 nan 8.280 nan 0.000 0.498 164 F N -0.425 119.362 119.950 -0.272 0.000 2.126 164 F HA -0.223 4.304 4.527 -0.000 0.000 0.299 164 F C 2.584 178.319 175.800 -0.109 0.000 1.096 164 F CA 1.304 59.157 58.000 -0.244 0.000 1.255 164 F CB -1.571 37.377 39.000 -0.087 0.000 0.997 164 F HN -0.050 nan 8.300 nan 0.000 0.479 165 V N 0.351 120.354 119.914 0.150 0.000 2.295 165 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 165 V C 2.593 178.739 176.094 0.087 0.000 1.049 165 V CA 2.078 64.464 62.300 0.143 0.000 1.024 165 V CB -1.289 30.643 31.823 0.181 0.000 0.648 165 V HN 0.526 nan 8.190 nan 0.000 0.447 166 S N 0.167 115.883 115.700 0.027 0.000 2.365 166 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 166 S C 2.017 176.663 174.600 0.077 0.000 1.039 166 S CA 1.555 59.783 58.200 0.046 0.000 1.033 166 S CB -0.456 62.773 63.200 0.048 0.000 0.887 166 S HN 0.491 nan 8.310 nan 0.000 0.447 167 K N 1.070 121.482 120.400 0.019 0.000 2.057 167 K HA 0.017 4.337 4.320 -0.000 0.000 0.206 167 K C 2.502 179.232 176.600 0.218 0.000 1.050 167 K CA 1.678 58.023 56.287 0.096 0.000 0.935 167 K CB -1.453 30.994 32.500 -0.088 0.000 0.715 167 K HN 0.563 nan 8.250 nan 0.000 0.439 168 T N 2.679 117.353 114.554 0.199 0.000 2.674 168 T HA -0.075 4.275 4.350 -0.000 0.000 0.265 168 T C 2.098 176.962 174.700 0.274 0.000 1.039 168 T CA 1.138 63.427 62.100 0.314 0.000 1.150 168 T CB -0.291 68.745 68.868 0.279 0.000 0.864 168 T HN 0.091 nan 8.240 nan 0.000 0.427 169 L N 0.781 122.107 121.223 0.171 0.000 2.083 169 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 169 L C 3.089 180.016 176.870 0.094 0.000 1.083 169 L CA 1.095 56.001 54.840 0.110 0.000 0.752 169 L CB -0.785 41.323 42.059 0.082 0.000 0.899 169 L HN 0.257 nan 8.230 nan 0.000 0.433 170 A N -0.106 122.779 122.820 0.109 0.000 1.877 170 A HA -0.254 4.065 4.320 -0.000 0.000 0.216 170 A C 2.297 179.897 177.584 0.028 0.000 1.186 170 A CA 1.852 53.913 52.037 0.041 0.000 0.620 170 A CB -0.486 18.557 19.000 0.072 0.000 0.822 170 A HN 0.448 nan 8.150 nan 0.000 0.443 171 E N -0.584 119.766 120.200 0.250 0.000 2.106 171 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 171 E C 2.220 179.059 176.600 0.398 0.000 0.984 171 E CA 1.201 57.837 56.400 0.392 0.000 0.806 171 E CB -0.107 30.039 29.700 0.743 0.000 0.750 171 E HN 0.763 nan 8.360 nan 0.000 0.458 172 Q N -0.072 119.903 119.800 0.291 0.000 2.050 172 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 172 Q C 2.213 178.269 176.000 0.093 0.000 0.980 172 Q CA 1.425 57.285 55.803 0.095 0.000 0.840 172 Q CB -0.180 28.479 28.738 -0.132 0.000 0.898 172 Q HN 0.297 nan 8.270 nan 0.000 0.424 173 A N 1.055 123.898 122.820 0.037 0.000 1.917 173 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 173 A C 2.256 179.817 177.584 -0.039 0.000 1.182 173 A CA 1.852 53.888 52.037 -0.003 0.000 0.633 173 A CB -0.879 18.099 19.000 -0.037 0.000 0.819 173 A HN 0.436 nan 8.150 nan 0.000 0.448 174 A N -1.526 121.217 122.820 -0.129 0.000 1.873 174 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 174 A C 2.006 179.402 177.584 -0.312 0.000 1.186 174 A CA 1.263 53.069 52.037 -0.384 0.000 0.616 174 A CB -0.928 17.713 19.000 -0.598 0.000 0.823 174 A HN 0.748 nan 8.150 nan 0.000 0.442 175 W N 0.395 121.746 121.300 0.086 0.000 2.342 175 W HA -0.180 4.480 4.660 -0.000 0.000 0.297 175 W C 2.714 179.269 176.519 0.060 0.000 1.213 175 W CA 1.567 59.007 57.345 0.158 0.000 1.251 175 W CB -0.061 29.537 29.460 0.231 0.000 1.136 175 W HN 0.142 nan 8.180 nan 0.000 0.526 176 K N -0.582 119.957 120.400 0.231 0.000 2.009 176 K HA -0.257 4.063 4.320 -0.000 0.000 0.210 176 K C 1.510 178.162 176.600 0.085 0.000 1.049 176 K CA 1.737 58.099 56.287 0.125 0.000 0.929 176 K CB -1.479 31.065 32.500 0.073 0.000 0.714 176 K HN 0.418 nan 8.250 nan 0.000 0.440 177 Y N 0.896 121.154 120.300 -0.071 0.000 2.181 177 Y HA -0.166 4.384 4.550 -0.000 0.000 0.288 177 Y C 2.382 178.210 175.900 -0.120 0.000 1.146 177 Y CA 1.244 59.272 58.100 -0.120 0.000 1.164 177 Y CB -0.637 37.703 38.460 -0.200 0.000 0.982 177 Y HN 0.180 nan 8.280 nan 0.000 0.515 178 A N 0.303 123.156 122.820 0.055 0.000 1.902 178 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 178 A C 2.316 179.945 177.584 0.075 0.000 1.181 178 A CA 2.590 54.647 52.037 0.034 0.000 0.623 178 A CB -1.231 17.782 19.000 0.022 0.000 0.818 178 A HN 0.459 nan 8.150 nan 0.000 0.443 179 K N -0.502 119.968 120.400 0.117 0.000 2.025 179 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 179 K C 1.917 178.511 176.600 -0.010 0.000 1.049 179 K CA 1.812 58.151 56.287 0.088 0.000 0.933 179 K CB -1.206 31.359 32.500 0.110 0.000 0.714 179 K HN 0.467 nan 8.250 nan 0.000 0.438 180 E N 0.936 121.092 120.200 -0.074 0.000 2.130 180 E HA -0.121 4.229 4.350 -0.000 0.000 0.196 180 E C 1.198 177.678 176.600 -0.200 0.000 0.998 180 E CA 1.403 57.713 56.400 -0.151 0.000 0.806 180 E CB -0.271 29.295 29.700 -0.223 0.000 0.738 180 E HN 0.756 nan 8.360 nan 0.000 0.459 181 N N 0.133 118.676 118.700 -0.260 0.000 2.282 181 N HA 0.079 4.819 4.740 -0.000 0.000 0.240 181 N C -0.627 174.827 175.510 -0.094 0.000 1.182 181 N CA -0.075 52.830 53.050 -0.242 0.000 0.874 181 N CB 0.555 38.764 38.487 -0.463 0.000 1.126 181 N HN 0.180 nan 8.380 nan 0.000 0.516 182 N N 1.475 120.152 118.700 -0.038 0.000 2.686 182 N HA -0.185 4.555 4.740 -0.000 0.000 0.261 182 N C -0.584 174.952 175.510 0.044 0.000 1.001 182 N CA 0.871 53.932 53.050 0.018 0.000 0.764 182 N CB -1.148 37.345 38.487 0.010 0.000 0.898 182 N HN 0.494 nan 8.380 nan 0.000 0.544 183 I N 0.160 120.770 120.570 0.067 0.000 2.331 183 I HA 0.082 4.252 4.170 -0.000 0.000 0.292 183 I C 0.831 177.044 176.117 0.159 0.000 0.998 183 I CA -0.683 60.673 61.300 0.093 0.000 1.267 183 I CB 1.220 39.261 38.000 0.069 0.000 1.386 183 I HN -0.069 nan 8.210 nan 0.000 0.476 184 D N 6.904 127.395 120.400 0.152 0.000 2.346 184 D HA 0.033 4.673 4.640 -0.000 0.000 0.267 184 D C -1.167 175.285 176.300 0.254 0.000 1.320 184 D CA 0.383 54.494 54.000 0.185 0.000 0.951 184 D CB 0.052 40.927 40.800 0.125 0.000 1.079 184 D HN 0.163 nan 8.370 nan 0.000 0.509 185 F N 5.348 125.349 119.950 0.085 0.000 2.493 185 F HA 0.425 4.952 4.527 0.000 0.000 0.329 185 F C -1.077 174.778 175.800 0.091 0.000 1.126 185 F CA -1.229 56.761 58.000 -0.015 0.000 0.937 185 F CB 0.883 39.765 39.000 -0.196 0.000 1.146 185 F HN 0.084 nan 8.300 nan 0.000 0.442 186 I N 4.206 124.541 120.570 -0.391 0.000 2.569 186 I HA 0.385 4.555 4.170 -0.000 0.000 0.296 186 I C -0.091 175.708 176.117 -0.530 0.000 1.028 186 I CA -0.470 60.706 61.300 -0.208 0.000 1.082 186 I CB 1.950 39.943 38.000 -0.012 0.000 1.264 186 I HN 0.663 nan 8.210 nan 0.000 0.429 187 T N 4.079 118.543 114.554 -0.149 0.000 2.885 187 T HA 0.840 5.190 4.350 -0.000 0.000 0.285 187 T C -0.548 174.171 174.700 0.032 0.000 1.019 187 T CA -0.625 61.426 62.100 -0.080 0.000 1.010 187 T CB 1.860 70.796 68.868 0.112 0.000 1.022 187 T HN 0.330 nan 8.240 nan 0.000 0.466 188 I N 2.419 122.935 120.570 -0.090 0.000 2.465 188 I HA 0.439 4.609 4.170 -0.000 0.000 0.291 188 I C -0.638 175.431 176.117 -0.081 0.000 1.014 188 I CA -1.147 60.093 61.300 -0.101 0.000 1.093 188 I CB 2.080 39.886 38.000 -0.324 0.000 1.267 188 I HN 0.611 nan 8.210 nan 0.000 0.431 189 I N 8.030 128.592 120.570 -0.012 0.000 2.412 189 I HA 0.298 4.468 4.170 -0.000 0.000 0.279 189 I C -2.322 173.807 176.117 0.020 0.000 1.063 189 I CA -1.736 59.562 61.300 -0.003 0.000 1.193 189 I CB 0.649 38.663 38.000 0.024 0.000 1.370 189 I HN 0.222 nan 8.210 nan 0.000 0.479 190 P HA 0.233 nan 4.420 nan 0.000 0.274 190 P C 0.366 177.613 177.300 -0.089 0.000 1.237 190 P CA -0.238 62.864 63.100 0.003 0.000 0.793 190 P CB 0.924 32.647 31.700 0.038 0.000 0.977 191 T N -0.450 114.018 114.554 -0.142 0.000 2.757 191 T HA 0.283 4.633 4.350 -0.000 0.000 0.179 191 T C 0.156 174.746 174.700 -0.183 0.000 0.705 191 T CA -0.033 61.875 62.100 -0.320 0.000 1.952 191 T CB -0.597 67.975 68.868 -0.494 0.000 2.670 191 T HN 0.196 nan 8.240 nan 0.000 0.404 192 L N 2.481 123.585 121.223 -0.198 0.000 2.272 192 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 192 L C -0.966 175.936 176.870 0.054 0.000 1.032 192 L CA -0.758 54.048 54.840 -0.056 0.000 0.810 192 L CB 1.158 43.171 42.059 -0.076 0.000 1.205 192 L HN 0.377 nan 8.230 nan 0.000 0.422 193 V N 6.058 126.015 119.914 0.071 0.000 2.461 193 V HA 0.507 4.627 4.120 -0.000 0.000 0.275 193 V C -0.178 175.972 176.094 0.093 0.000 1.047 193 V CA -0.453 61.911 62.300 0.107 0.000 0.955 193 V CB 1.233 33.158 31.823 0.170 0.000 0.988 193 V HN 0.523 nan 8.190 nan 0.000 0.471 194 V N 3.668 123.547 119.914 -0.058 0.000 2.760 194 V HA 1.033 5.153 4.120 -0.000 0.000 0.309 194 V C 0.348 176.189 176.094 -0.422 0.000 1.077 194 V CA 0.210 62.347 62.300 -0.271 0.000 0.910 194 V CB 1.513 32.970 31.823 -0.610 0.000 1.008 194 V HN 1.181 nan 8.190 nan 0.000 0.424 195 G N 4.341 112.943 108.800 -0.330 0.000 2.323 195 G HA2 0.489 4.449 3.960 -0.000 0.000 0.291 195 G HA3 0.489 4.449 3.960 -0.000 0.000 0.291 195 G C -3.479 171.338 174.900 -0.139 0.000 1.278 195 G CA -0.503 44.278 45.100 -0.531 0.000 0.860 195 G HN 0.556 nan 8.290 nan 0.000 0.504 196 P HA 0.609 nan 4.420 nan 0.000 0.274 196 P C -1.044 176.306 177.300 0.083 0.000 1.260 196 P CA 0.009 63.087 63.100 -0.037 0.000 0.793 196 P CB 0.532 32.226 31.700 -0.011 0.000 1.048 197 F N -2.609 117.406 119.950 0.109 0.000 2.719 197 F HA 0.437 4.964 4.527 -0.000 0.000 0.309 197 F C 0.659 176.618 175.800 0.266 0.000 1.138 197 F CA -1.016 57.132 58.000 0.247 0.000 0.943 197 F CB -0.074 39.088 39.000 0.271 0.000 1.304 197 F HN 0.228 nan 8.300 nan 0.000 0.445 198 I N 0.018 120.841 120.570 0.422 0.000 3.854 198 I HA 0.213 4.383 4.170 -0.000 0.000 0.312 198 I C 0.789 176.871 176.117 -0.058 0.000 1.273 198 I CA -0.161 61.225 61.300 0.144 0.000 1.298 198 I CB 0.076 38.150 38.000 0.123 0.000 1.071 198 I HN 0.642 nan 8.210 nan 0.000 0.428 199 M N 1.541 121.092 119.600 -0.082 0.000 2.167 199 M HA 0.267 4.747 4.480 -0.000 0.000 0.300 199 M C 1.084 177.361 176.300 -0.038 0.000 1.171 199 M CA 0.542 55.537 55.300 -0.509 0.000 1.171 199 M CB 0.334 32.778 32.600 -0.260 0.000 1.396 199 M HN 0.130 nan 8.290 nan 0.000 0.466 200 S N -1.581 114.086 115.700 -0.056 0.000 2.512 200 S HA 0.200 4.670 4.470 -0.000 0.000 0.216 200 S C 0.545 175.195 174.600 0.083 0.000 1.006 200 S CA -0.062 58.170 58.200 0.054 0.000 0.915 200 S CB -0.369 62.862 63.200 0.051 0.000 0.824 200 S HN 0.866 nan 8.310 nan 0.000 0.497 201 S N 0.931 116.661 115.700 0.049 0.000 2.739 201 S HA 0.731 5.201 4.470 -0.000 0.000 0.306 201 S C -0.397 174.151 174.600 -0.088 0.000 1.115 201 S CA -0.875 57.322 58.200 -0.005 0.000 0.985 201 S CB 0.696 63.876 63.200 -0.033 0.000 1.133 201 S HN 0.164 nan 8.310 nan 0.000 0.541 202 M N 2.196 121.707 119.600 -0.149 0.000 2.307 202 M HA 0.358 4.838 4.480 -0.000 0.000 0.346 202 M C -2.630 173.409 176.300 -0.436 0.000 1.552 202 M CA -2.014 53.117 55.300 -0.283 0.000 1.116 202 M CB -0.277 32.189 32.600 -0.224 0.000 1.889 202 M HN 0.362 nan 8.290 nan 0.000 0.460 203 P HA 0.113 nan 4.420 nan 0.000 0.263 203 P C -2.275 174.637 177.300 -0.647 0.000 1.195 203 P CA -0.847 61.760 63.100 -0.823 0.000 0.762 203 P CB 0.125 30.873 31.700 -1.587 0.000 0.799 204 P HA -0.258 nan 4.420 nan 0.000 0.216 204 P C 1.470 178.549 177.300 -0.369 0.000 1.157 204 P CA 1.976 64.825 63.100 -0.418 0.000 0.880 204 P CB -0.236 31.216 31.700 -0.413 0.000 0.791 205 S N -1.476 113.987 115.700 -0.394 0.000 2.481 205 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 205 S C 1.804 176.226 174.600 -0.298 0.000 0.996 205 S CA 0.699 58.745 58.200 -0.257 0.000 0.942 205 S CB -1.379 61.715 63.200 -0.176 0.000 0.768 205 S HN 0.086 nan 8.310 nan 0.000 0.520 206 L N 0.452 121.385 121.223 -0.483 0.000 2.395 206 L HA 0.157 4.497 4.340 -0.000 0.000 0.218 206 L C 2.227 178.930 176.870 -0.279 0.000 1.130 206 L CA 0.487 55.092 54.840 -0.392 0.000 0.826 206 L CB -0.559 41.195 42.059 -0.508 0.000 0.941 206 L HN 0.317 nan 8.230 nan 0.000 0.451 207 I N -0.194 120.187 120.570 -0.315 0.000 2.163 207 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 207 I C 2.486 178.412 176.117 -0.317 0.000 1.085 207 I CA 1.638 62.726 61.300 -0.353 0.000 1.347 207 I CB -0.486 37.238 38.000 -0.460 0.000 1.044 207 I HN 0.218 nan 8.210 nan 0.000 0.408 208 T N 0.640 115.110 114.554 -0.139 0.000 2.737 208 T HA -0.105 4.245 4.350 -0.000 0.000 0.265 208 T C 2.076 176.863 174.700 0.145 0.000 1.038 208 T CA 1.386 63.560 62.100 0.123 0.000 1.144 208 T CB -0.363 68.679 68.868 0.289 0.000 0.866 208 T HN 0.458 nan 8.240 nan 0.000 0.434 209 A N 1.232 124.110 122.820 0.098 0.000 1.933 209 A HA 0.067 4.387 4.320 -0.000 0.000 0.218 209 A C 2.017 179.763 177.584 0.269 0.000 1.175 209 A CA 1.152 53.325 52.037 0.225 0.000 0.628 209 A CB -0.671 18.344 19.000 0.024 0.000 0.814 209 A HN 0.510 nan 8.150 nan 0.000 0.444 210 L N 0.666 121.948 121.223 0.098 0.000 2.628 210 L HA 0.025 4.365 4.340 -0.000 0.000 0.229 210 L C 2.312 179.215 176.870 0.055 0.000 1.137 210 L CA 0.608 55.488 54.840 0.065 0.000 0.909 210 L CB -0.145 41.882 42.059 -0.052 0.000 1.137 210 L HN 0.536 nan 8.230 nan 0.000 0.470 211 S N 0.238 116.006 115.700 0.115 0.000 2.400 211 S HA -0.065 4.405 4.470 -0.000 0.000 0.232 211 S C -0.592 174.228 174.600 0.368 0.000 1.025 211 S CA 0.723 59.034 58.200 0.185 0.000 0.993 211 S CB -1.310 62.050 63.200 0.267 0.000 0.808 211 S HN 0.252 nan 8.310 nan 0.000 0.478 212 P HA 0.106 nan 4.420 nan 0.000 0.221 212 P C 1.332 178.763 177.300 0.218 0.000 1.150 212 P CA 0.732 64.032 63.100 0.333 0.000 0.800 212 P CB -0.117 31.690 31.700 0.179 0.000 0.787 213 I N -0.670 119.957 120.570 0.096 0.000 2.233 213 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 213 I C 2.166 178.309 176.117 0.044 0.000 1.093 213 I CA 2.039 63.329 61.300 -0.017 0.000 1.380 213 I CB -0.946 36.866 38.000 -0.314 0.000 1.067 213 I HN 0.072 nan 8.210 nan 0.000 0.413 214 T N -2.056 112.507 114.554 0.015 0.000 3.081 214 T HA 0.180 4.530 4.350 -0.000 0.000 0.255 214 T C 1.559 176.262 174.700 0.004 0.000 1.113 214 T CA 0.487 62.585 62.100 -0.004 0.000 1.082 214 T CB 0.196 69.032 68.868 -0.053 0.000 0.939 214 T HN 0.525 nan 8.240 nan 0.000 0.506 215 G N 1.931 110.779 108.800 0.080 0.000 2.176 215 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 215 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 215 G C 0.030 174.890 174.900 -0.067 0.000 1.024 215 G CA 0.043 45.190 45.100 0.078 0.000 0.755 215 G HN 0.681 nan 8.290 nan 0.000 0.507 216 N N 0.981 119.624 118.700 -0.095 0.000 2.549 216 N HA 0.193 4.933 4.740 -0.000 0.000 0.267 216 N C 1.488 176.772 175.510 -0.376 0.000 1.182 216 N CA 0.209 53.163 53.050 -0.160 0.000 1.019 216 N CB 0.062 38.469 38.487 -0.134 0.000 1.380 216 N HN 0.637 nan 8.380 nan 0.000 0.505 217 E N 1.300 121.180 120.200 -0.533 0.000 2.204 217 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 217 E C 1.482 177.806 176.600 -0.460 0.000 0.989 217 E CA 0.795 56.599 56.400 -0.993 0.000 0.824 217 E CB 0.087 29.494 29.700 -0.488 0.000 0.756 217 E HN 0.645 nan 8.360 nan 0.000 0.477 218 A N 1.256 123.978 122.820 -0.163 0.000 2.076 218 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 218 A C 1.641 179.196 177.584 -0.049 0.000 1.160 218 A CA 1.253 53.261 52.037 -0.049 0.000 0.653 218 A CB -0.611 18.393 19.000 0.007 0.000 0.801 218 A HN 0.325 nan 8.150 nan 0.000 0.455 219 H N -2.852 116.184 119.070 -0.057 0.000 2.553 219 H HA 0.025 4.580 4.556 -0.000 0.000 0.265 219 H C 1.140 176.577 175.328 0.182 0.000 0.964 219 H CA 0.429 56.515 56.048 0.063 0.000 1.156 219 H CB 0.117 29.922 29.762 0.071 0.000 1.411 219 H HN 0.565 nan 8.280 nan 0.000 0.558 220 Y N 1.775 122.165 120.300 0.151 0.000 2.256 220 Y HA -0.225 4.325 4.550 0.000 0.000 0.288 220 Y C 2.864 178.796 175.900 0.053 0.000 1.155 220 Y CA 1.032 59.186 58.100 0.091 0.000 1.203 220 Y CB -0.734 37.789 38.460 0.105 0.000 0.980 220 Y HN 0.241 nan 8.280 nan 0.000 0.530 221 S N -0.364 115.461 115.700 0.209 0.000 2.419 221 S HA -0.171 4.299 4.470 -0.000 0.000 0.235 221 S C 1.918 176.581 174.600 0.105 0.000 1.019 221 S CA 1.377 59.656 58.200 0.132 0.000 0.982 221 S CB -0.927 62.333 63.200 0.100 0.000 0.789 221 S HN 0.491 nan 8.310 nan 0.000 0.490 222 I N 1.428 122.068 120.570 0.117 0.000 2.716 222 I HA 0.077 4.247 4.170 -0.000 0.000 0.259 222 I C 2.025 178.159 176.117 0.027 0.000 1.172 222 I CA 0.929 62.283 61.300 0.091 0.000 1.478 222 I CB -0.169 37.919 38.000 0.147 0.000 1.104 222 I HN 0.416 nan 8.210 nan 0.000 0.439 223 I N -2.592 118.019 120.570 0.069 0.000 4.018 223 I HA 0.183 4.353 4.170 -0.000 0.000 0.337 223 I C 2.267 178.379 176.117 -0.008 0.000 1.327 223 I CA 0.014 61.340 61.300 0.044 0.000 1.100 223 I CB -0.244 37.858 38.000 0.171 0.000 1.025 223 I HN -0.017 nan 8.210 nan 0.000 0.396 224 R N 2.028 122.518 120.500 -0.017 0.000 2.097 224 R HA -0.104 4.236 4.340 -0.000 0.000 0.236 224 R C 0.586 176.863 176.300 -0.038 0.000 1.135 224 R CA 1.809 57.880 56.100 -0.049 0.000 0.934 224 R CB -0.001 30.302 30.300 0.005 0.000 0.846 224 R HN 0.514 nan 8.270 nan 0.000 0.431 225 Q N -0.108 119.679 119.800 -0.020 0.000 2.508 225 Q HA 0.324 4.664 4.340 -0.000 0.000 0.247 225 Q C -1.007 174.959 176.000 -0.058 0.000 1.047 225 Q CA -0.574 55.221 55.803 -0.013 0.000 0.783 225 Q CB 2.071 30.813 28.738 0.007 0.000 1.172 225 Q HN 0.387 nan 8.270 nan 0.000 0.515 226 G N 1.622 110.378 108.800 -0.073 0.000 2.434 226 G HA2 0.578 4.538 3.960 -0.000 0.000 0.330 226 G HA3 0.578 4.538 3.960 -0.000 0.000 0.330 226 G C -0.775 173.851 174.900 -0.458 0.000 1.155 226 G CA -0.245 44.665 45.100 -0.317 0.000 0.917 226 G HN 0.365 nan 8.290 nan 0.000 0.493 227 Q N -0.767 118.508 119.800 -0.875 0.000 2.389 227 Q HA 0.699 5.039 4.340 -0.000 0.000 0.277 227 Q C -1.478 174.004 176.000 -0.865 0.000 1.082 227 Q CA -0.379 55.040 55.803 -0.639 0.000 0.810 227 Q CB 2.819 31.284 28.738 -0.456 0.000 1.374 227 Q HN 0.506 nan 8.270 nan 0.000 0.422 228 F N -0.302 119.655 119.950 0.012 0.000 2.631 228 F HA 0.822 5.349 4.527 -0.000 0.000 0.308 228 F C -0.935 174.910 175.800 0.076 0.000 1.097 228 F CA -1.122 56.909 58.000 0.052 0.000 0.952 228 F CB 1.911 40.994 39.000 0.139 0.000 1.307 228 F HN 0.341 nan 8.300 nan 0.000 0.450 229 V N 1.147 121.207 119.914 0.245 0.000 3.012 229 V HA 0.397 4.517 4.120 -0.000 0.000 0.307 229 V C -1.294 174.902 176.094 0.171 0.000 1.166 229 V CA -0.476 61.963 62.300 0.230 0.000 0.974 229 V CB 2.013 33.961 31.823 0.209 0.000 1.040 229 V HN 0.856 nan 8.190 nan 0.000 0.428 230 H N 4.643 123.789 119.070 0.128 0.000 2.683 230 H HA 0.172 4.728 4.556 -0.000 0.000 0.339 230 H C 0.820 176.054 175.328 -0.156 0.000 1.081 230 H CA 0.570 56.575 56.048 -0.070 0.000 1.432 230 H CB 1.859 31.523 29.762 -0.163 0.000 1.462 230 H HN 0.758 nan 8.280 nan 0.000 0.557 231 L N 4.487 125.451 121.223 -0.433 0.000 2.034 231 L HA -0.243 4.096 4.340 -0.000 0.000 0.217 231 L C 1.829 178.491 176.870 -0.346 0.000 1.077 231 L CA 2.495 57.017 54.840 -0.529 0.000 0.769 231 L CB -0.748 40.691 42.059 -1.033 0.000 0.890 231 L HN 0.732 nan 8.230 nan 0.000 0.435 232 D N -1.273 119.042 120.400 -0.142 0.000 2.144 232 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 232 D C 1.774 178.221 176.300 0.245 0.000 0.978 232 D CA 1.087 55.125 54.000 0.063 0.000 0.833 232 D CB -0.051 40.802 40.800 0.088 0.000 0.961 232 D HN 0.428 nan 8.370 nan 0.000 0.470 233 D N -0.244 120.336 120.400 0.299 0.000 2.104 233 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 233 D C 2.110 178.627 176.300 0.361 0.000 0.994 233 D CA 0.542 54.811 54.000 0.449 0.000 0.830 233 D CB -0.365 40.828 40.800 0.654 0.000 0.959 233 D HN 0.225 nan 8.370 nan 0.000 0.452 234 L N 0.584 121.955 121.223 0.247 0.000 2.046 234 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 234 L C 2.301 179.307 176.870 0.226 0.000 1.077 234 L CA 1.586 56.541 54.840 0.191 0.000 0.747 234 L CB -0.499 41.627 42.059 0.112 0.000 0.896 234 L HN 0.055 nan 8.230 nan 0.000 0.432 235 C N -0.215 119.160 119.300 0.126 0.000 2.440 235 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 235 C C 2.480 177.578 174.990 0.179 0.000 1.295 235 C CA 1.151 60.217 59.018 0.080 0.000 1.738 235 C CB -1.605 26.214 27.740 0.132 0.000 1.987 235 C HN 0.653 nan 8.230 nan 0.000 0.492 236 N N 1.185 120.038 118.700 0.255 0.000 2.166 236 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 236 N C 1.895 177.622 175.510 0.361 0.000 1.019 236 N CA 1.228 54.467 53.050 0.315 0.000 0.856 236 N CB -0.192 38.505 38.487 0.349 0.000 0.993 236 N HN 0.526 nan 8.380 nan 0.000 0.426 237 A N 1.061 123.996 122.820 0.193 0.000 1.908 237 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 237 A C 1.679 179.250 177.584 -0.022 0.000 1.181 237 A CA 1.533 53.404 52.037 -0.277 0.000 0.627 237 A CB -0.882 17.732 19.000 -0.644 0.000 0.818 237 A HN 0.309 nan 8.150 nan 0.000 0.445 238 H N -0.110 118.964 119.070 0.007 0.000 2.289 238 H HA -0.122 4.434 4.556 -0.000 0.000 0.296 238 H C 1.934 177.407 175.328 0.242 0.000 1.091 238 H CA 2.227 58.338 56.048 0.104 0.000 1.274 238 H CB -0.318 29.443 29.762 -0.003 0.000 1.364 238 H HN 0.492 nan 8.280 nan 0.000 0.490 239 I N -0.760 119.989 120.570 0.299 0.000 2.179 239 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 239 I C 2.065 178.388 176.117 0.344 0.000 1.088 239 I CA 1.371 62.859 61.300 0.313 0.000 1.357 239 I CB -0.388 37.737 38.000 0.209 0.000 1.051 239 I HN 0.238 nan 8.210 nan 0.000 0.409 240 Y N 1.620 122.029 120.300 0.183 0.000 2.081 240 Y HA -0.281 4.270 4.550 0.000 0.000 0.280 240 Y C 2.327 178.252 175.900 0.042 0.000 1.163 240 Y CA 1.828 60.005 58.100 0.129 0.000 1.135 240 Y CB -0.249 38.309 38.460 0.163 0.000 0.970 240 Y HN 0.025 nan 8.280 nan 0.000 0.498 241 L N -1.411 119.869 121.223 0.095 0.000 2.217 241 L HA -0.145 4.195 4.340 -0.000 0.000 0.211 241 L C 2.180 179.051 176.870 0.001 0.000 1.107 241 L CA 0.723 55.515 54.840 -0.079 0.000 0.783 241 L CB -0.562 41.375 42.059 -0.203 0.000 0.919 241 L HN 0.284 nan 8.230 nan 0.000 0.442 242 F N 1.312 121.262 119.950 -0.001 0.000 2.113 242 F HA -0.177 4.350 4.527 -0.000 0.000 0.297 242 F C 2.320 178.114 175.800 -0.010 0.000 1.103 242 F CA 1.646 59.649 58.000 0.005 0.000 1.248 242 F CB -0.138 38.939 39.000 0.129 0.000 0.999 242 F HN 0.033 nan 8.300 nan 0.000 0.475 243 E N -0.435 119.664 120.200 -0.168 0.000 2.285 243 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 243 E C 0.267 176.690 176.600 -0.296 0.000 0.997 243 E CA 0.158 56.386 56.400 -0.287 0.000 0.845 243 E CB -0.308 29.355 29.700 -0.063 0.000 0.782 243 E HN 0.164 nan 8.360 nan 0.000 0.491 244 N N 1.694 120.190 118.700 -0.339 0.000 2.402 244 N HA 0.016 4.756 4.740 -0.000 0.000 0.252 244 N C -1.759 173.637 175.510 -0.189 0.000 1.118 244 N CA -1.750 51.105 53.050 -0.326 0.000 0.945 244 N CB 1.101 39.293 38.487 -0.491 0.000 1.147 244 N HN -0.100 nan 8.380 nan 0.000 0.495 245 P HA -0.069 nan 4.420 nan 0.000 0.223 245 P C 0.753 178.035 177.300 -0.031 0.000 1.151 245 P CA 0.740 63.787 63.100 -0.087 0.000 0.787 245 P CB 0.389 32.045 31.700 -0.074 0.000 0.788 246 K N -0.432 119.956 120.400 -0.020 0.000 2.439 246 K HA 0.225 4.545 4.320 -0.000 0.000 0.197 246 K C 1.445 178.095 176.600 0.084 0.000 1.041 246 K CA 0.576 56.883 56.287 0.033 0.000 0.970 246 K CB -1.138 31.388 32.500 0.044 0.000 0.773 246 K HN 0.337 nan 8.250 nan 0.000 0.479 247 A N 2.526 125.386 122.820 0.067 0.000 2.477 247 A HA 0.383 4.703 4.320 -0.000 0.000 0.246 247 A C 0.224 177.953 177.584 0.242 0.000 1.078 247 A CA -0.082 52.052 52.037 0.161 0.000 0.770 247 A CB -0.039 18.945 19.000 -0.026 0.000 1.011 247 A HN 0.528 nan 8.150 nan 0.000 0.494 248 E N 1.273 121.711 120.200 0.396 0.000 2.352 248 E HA 0.598 4.948 4.350 -0.000 0.000 0.280 248 E C 0.089 176.820 176.600 0.219 0.000 0.930 248 E CA -0.085 56.480 56.400 0.275 0.000 0.765 248 E CB 0.579 30.369 29.700 0.150 0.000 1.219 248 E HN 2.168 nan 8.360 nan 0.000 0.434 249 G N 2.261 111.218 108.800 0.261 0.000 2.525 249 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.248 249 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.248 249 G C -0.722 174.326 174.900 0.247 0.000 1.238 249 G CA -0.142 45.006 45.100 0.079 0.000 0.926 249 G HN 0.707 nan 8.290 nan 0.000 0.574 250 R N -0.636 119.847 120.500 -0.028 0.000 2.457 250 R HA 0.614 4.954 4.340 -0.000 0.000 0.284 250 R C -1.272 174.880 176.300 -0.246 0.000 1.024 250 R CA -0.341 55.793 56.100 0.058 0.000 1.025 250 R CB 0.989 31.285 30.300 -0.006 0.000 1.063 250 R HN 0.447 nan 8.270 nan 0.000 0.493 251 Y N 1.472 121.781 120.300 0.014 0.000 2.329 251 Y HA 0.333 4.882 4.550 -0.000 0.000 0.328 251 Y C 0.128 176.019 175.900 -0.016 0.000 0.992 251 Y CA -0.733 57.360 58.100 -0.012 0.000 1.151 251 Y CB 1.191 39.631 38.460 -0.034 0.000 1.150 251 Y HN 0.398 nan 8.280 nan 0.000 0.450 252 I N 2.919 123.558 120.570 0.116 0.000 2.648 252 I HA -0.022 4.148 4.170 -0.000 0.000 0.284 252 I C -0.026 176.201 176.117 0.182 0.000 1.153 252 I CA 0.385 61.772 61.300 0.146 0.000 1.426 252 I CB 0.408 38.505 38.000 0.161 0.000 1.381 252 I HN 0.644 nan 8.210 nan 0.000 0.571 253 C N 6.316 125.718 119.300 0.170 0.000 2.521 253 C HA 0.625 5.085 4.460 -0.000 0.000 0.291 253 C C -0.214 174.925 174.990 0.248 0.000 1.074 253 C CA -0.094 59.067 59.018 0.237 0.000 1.495 253 C CB -0.575 27.228 27.740 0.106 0.000 1.862 253 C HN 0.763 nan 8.230 nan 0.000 0.418 254 S N 2.268 118.098 115.700 0.217 0.000 2.566 254 S HA 0.537 5.007 4.470 -0.000 0.000 0.273 254 S C 0.487 174.933 174.600 -0.257 0.000 1.157 254 S CA 0.196 58.409 58.200 0.022 0.000 0.938 254 S CB 1.556 64.777 63.200 0.035 0.000 1.087 254 S HN 1.031 nan 8.310 nan 0.000 0.474 255 S N 2.840 118.342 115.700 -0.330 0.000 2.520 255 S HA 0.398 4.868 4.470 -0.000 0.000 0.219 255 S C 0.075 174.312 174.600 -0.605 0.000 1.028 255 S CA 0.034 57.811 58.200 -0.704 0.000 0.921 255 S CB -0.095 62.634 63.200 -0.785 0.000 0.844 255 S HN 0.784 nan 8.310 nan 0.000 0.495 256 H N 1.272 120.341 119.070 -0.002 0.000 3.012 256 H HA 0.649 5.204 4.556 -0.000 0.000 0.367 256 H C -1.680 173.756 175.328 0.179 0.000 1.211 256 H CA -0.691 55.418 56.048 0.102 0.000 1.139 256 H CB 1.685 31.541 29.762 0.157 0.000 1.838 256 H HN 0.344 nan 8.280 nan 0.000 0.550 257 D N 1.008 121.577 120.400 0.281 0.000 2.947 257 D HA 0.510 5.150 4.640 -0.000 0.000 0.224 257 D C -0.777 175.653 176.300 0.216 0.000 1.230 257 D CA -0.652 53.483 54.000 0.225 0.000 0.871 257 D CB 1.804 42.679 40.800 0.124 0.000 1.671 257 D HN 0.745 nan 8.370 nan 0.000 0.507 258 C N 0.358 119.800 119.300 0.236 0.000 3.302 258 C HA 0.677 5.137 4.460 -0.000 0.000 0.347 258 C C 0.094 175.158 174.990 0.123 0.000 1.218 258 C CA -1.110 57.997 59.018 0.148 0.000 1.234 258 C CB 0.051 27.857 27.740 0.110 0.000 1.551 258 C HN 0.815 nan 8.230 nan 0.000 0.501 259 I N 0.813 121.411 120.570 0.047 0.000 3.004 259 I HA 0.302 4.472 4.170 -0.000 0.000 0.287 259 I C 1.510 177.591 176.117 -0.061 0.000 1.144 259 I CA -0.464 60.834 61.300 -0.004 0.000 1.353 259 I CB 0.555 38.543 38.000 -0.020 0.000 1.417 259 I HN 0.950 nan 8.210 nan 0.000 0.602 260 I N 2.095 122.569 120.570 -0.161 0.000 2.315 260 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 260 I C 2.147 178.023 176.117 -0.403 0.000 1.125 260 I CA 1.711 62.791 61.300 -0.367 0.000 1.392 260 I CB 0.015 37.622 38.000 -0.655 0.000 1.065 260 I HN 0.679 nan 8.210 nan 0.000 0.424 261 L N -0.020 121.063 121.223 -0.234 0.000 2.083 261 L HA -0.222 4.118 4.340 -0.000 0.000 0.209 261 L C 2.034 178.877 176.870 -0.045 0.000 1.083 261 L CA 1.241 56.043 54.840 -0.064 0.000 0.752 261 L CB -0.898 41.174 42.059 0.022 0.000 0.899 261 L HN 0.257 nan 8.230 nan 0.000 0.433 262 D N -0.019 120.343 120.400 -0.064 0.000 2.149 262 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 262 D C 2.060 178.293 176.300 -0.111 0.000 0.972 262 D CA 0.811 54.777 54.000 -0.057 0.000 0.835 262 D CB 0.025 40.806 40.800 -0.031 0.000 0.966 262 D HN 0.123 nan 8.370 nan 0.000 0.476 263 L N 1.066 122.193 121.223 -0.161 0.000 2.005 263 L HA -0.020 4.320 4.340 -0.000 0.000 0.207 263 L C 2.124 178.852 176.870 -0.237 0.000 1.072 263 L CA 1.809 56.479 54.840 -0.284 0.000 0.744 263 L CB -0.850 41.021 42.059 -0.313 0.000 0.895 263 L HN -0.034 nan 8.230 nan 0.000 0.433 264 A N -0.413 122.319 122.820 -0.147 0.000 1.948 264 A HA -0.313 4.007 4.320 -0.000 0.000 0.220 264 A C 2.468 180.061 177.584 0.015 0.000 1.177 264 A CA 2.205 54.241 52.037 -0.002 0.000 0.636 264 A CB -0.734 18.392 19.000 0.210 0.000 0.815 264 A HN 0.560 nan 8.150 nan 0.000 0.449 265 K N -0.989 119.406 120.400 -0.009 0.000 2.057 265 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 265 K C 2.129 178.703 176.600 -0.044 0.000 1.049 265 K CA 1.610 57.891 56.287 -0.010 0.000 0.931 265 K CB -0.245 32.247 32.500 -0.013 0.000 0.714 265 K HN 0.512 nan 8.250 nan 0.000 0.440 266 M N 0.869 120.412 119.600 -0.095 0.000 2.175 266 M HA -0.141 4.339 4.480 -0.000 0.000 0.264 266 M C 1.798 178.033 176.300 -0.108 0.000 1.063 266 M CA 1.421 56.646 55.300 -0.125 0.000 1.119 266 M CB -0.060 32.422 32.600 -0.197 0.000 1.377 266 M HN 0.230 nan 8.290 nan 0.000 0.415 267 L N -0.635 120.539 121.223 -0.082 0.000 2.072 267 L HA -0.181 4.159 4.340 -0.000 0.000 0.205 267 L C 2.654 179.603 176.870 0.131 0.000 1.079 267 L CA 0.990 55.869 54.840 0.064 0.000 0.752 267 L CB -0.660 41.438 42.059 0.065 0.000 0.906 267 L HN 0.297 nan 8.230 nan 0.000 0.436 268 R N -0.128 120.421 120.500 0.080 0.000 2.083 268 R HA -0.164 4.176 4.340 -0.000 0.000 0.237 268 R C 2.341 178.656 176.300 0.024 0.000 1.137 268 R CA 1.813 57.962 56.100 0.082 0.000 0.951 268 R CB -0.299 30.038 30.300 0.062 0.000 0.851 268 R HN 0.238 nan 8.270 nan 0.000 0.434 269 E N 0.040 120.226 120.200 -0.024 0.000 2.204 269 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 269 E C 1.879 178.402 176.600 -0.128 0.000 0.989 269 E CA 1.088 57.451 56.400 -0.061 0.000 0.824 269 E CB -0.000 29.663 29.700 -0.062 0.000 0.756 269 E HN 0.262 nan 8.360 nan 0.000 0.477 270 K N -0.963 119.308 120.400 -0.214 0.000 2.211 270 K HA 0.051 4.371 4.320 -0.000 0.000 0.201 270 K C -0.048 176.165 176.600 -0.645 0.000 1.052 270 K CA 0.529 56.523 56.287 -0.488 0.000 0.973 270 K CB 0.037 32.126 32.500 -0.685 0.000 0.766 270 K HN 0.519 nan 8.250 nan 0.000 0.466 271 Y N 0.391 120.703 120.300 0.020 0.000 2.562 271 Y HA 0.362 4.912 4.550 0.000 0.000 0.363 271 Y C -2.075 173.822 175.900 -0.005 0.000 0.991 271 Y CA -2.887 55.214 58.100 0.003 0.000 1.121 271 Y CB 1.388 39.937 38.460 0.148 0.000 1.159 271 Y HN 0.145 nan 8.280 nan 0.000 0.651 272 P HA -0.249 nan 4.420 nan 0.000 0.217 272 P C 1.228 178.545 177.300 0.027 0.000 1.148 272 P CA 1.721 64.844 63.100 0.038 0.000 0.828 272 P CB 0.395 32.094 31.700 -0.002 0.000 0.783 273 E N -1.311 118.856 120.200 -0.054 0.000 2.409 273 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 273 E C -0.044 176.462 176.600 -0.157 0.000 1.024 273 E CA 0.662 56.975 56.400 -0.146 0.000 0.861 273 E CB -0.637 28.893 29.700 -0.284 0.000 0.788 273 E HN 0.263 nan 8.360 nan 0.000 0.521 274 Y N 1.306 121.626 120.300 0.033 0.000 2.387 274 Y HA 0.313 4.863 4.550 -0.000 0.000 0.330 274 Y C 0.240 176.264 175.900 0.206 0.000 1.133 274 Y CA -1.750 56.368 58.100 0.030 0.000 1.152 274 Y CB 1.085 39.503 38.460 -0.071 0.000 1.215 274 Y HN -0.116 nan 8.280 nan 0.000 0.466 275 N N 3.155 122.218 118.700 0.605 0.000 2.968 275 N HA 0.297 5.037 4.740 -0.000 0.000 0.271 275 N C -1.136 174.506 175.510 0.220 0.000 1.174 275 N CA -0.072 53.156 53.050 0.296 0.000 1.096 275 N CB 0.049 38.635 38.487 0.165 0.000 1.403 275 N HN 0.381 nan 8.380 nan 0.000 0.522 276 I N 2.176 122.863 120.570 0.195 0.000 2.331 276 I HA 0.284 4.454 4.170 -0.000 0.000 0.292 276 I C -1.888 174.269 176.117 0.066 0.000 0.998 276 I CA -2.168 59.224 61.300 0.154 0.000 1.267 276 I CB 0.984 39.091 38.000 0.178 0.000 1.386 276 I HN 0.141 nan 8.210 nan 0.000 0.476 277 P HA 0.080 nan 4.420 nan 0.000 0.271 277 P C 0.554 177.736 177.300 -0.197 0.000 1.233 277 P CA -0.185 62.783 63.100 -0.220 0.000 0.789 277 P CB 0.489 31.841 31.700 -0.580 0.000 0.951 278 T N -3.790 110.646 114.554 -0.196 0.000 3.015 278 T HA 0.302 4.652 4.350 -0.000 0.000 0.250 278 T C 0.611 175.246 174.700 -0.107 0.000 1.057 278 T CA 0.298 62.346 62.100 -0.087 0.000 1.066 278 T CB -0.309 68.533 68.868 -0.044 0.000 0.959 278 T HN 0.541 nan 8.240 nan 0.000 0.488 279 E N 0.534 120.565 120.200 -0.282 0.000 2.288 279 E HA 0.691 5.041 4.350 -0.000 0.000 0.268 279 E C -1.646 174.670 176.600 -0.472 0.000 0.885 279 E CA -1.151 55.135 56.400 -0.191 0.000 0.767 279 E CB 1.414 31.055 29.700 -0.098 0.000 1.220 279 E HN 0.393 nan 8.360 nan 0.000 0.427 280 F N 0.424 120.361 119.950 -0.021 0.000 2.536 280 F HA 0.601 5.127 4.527 -0.000 0.000 0.322 280 F C 0.925 176.737 175.800 0.021 0.000 1.144 280 F CA -0.972 57.017 58.000 -0.019 0.000 0.924 280 F CB 2.074 41.009 39.000 -0.108 0.000 1.181 280 F HN 0.679 nan 8.300 nan 0.000 0.438 281 K N 1.174 121.685 120.400 0.186 0.000 2.489 281 K HA 0.441 4.761 4.320 -0.000 0.000 0.278 281 K C 1.110 177.796 176.600 0.144 0.000 1.000 281 K CA 0.335 56.703 56.287 0.136 0.000 1.012 281 K CB -0.516 32.055 32.500 0.119 0.000 0.903 281 K HN 1.622 nan 8.250 nan 0.000 0.485 282 G N -0.473 108.390 108.800 0.104 0.000 2.148 282 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.254 282 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.254 282 G C 0.034 174.985 174.900 0.084 0.000 0.981 282 G CA 0.293 45.447 45.100 0.090 0.000 0.670 282 G HN 1.525 nan 8.290 nan 0.000 0.528 283 V N 0.695 120.665 119.914 0.094 0.000 2.760 283 V HA 0.729 4.848 4.120 -0.000 0.000 0.309 283 V C -0.334 175.804 176.094 0.073 0.000 1.077 283 V CA -0.151 62.194 62.300 0.076 0.000 0.910 283 V CB 2.196 34.065 31.823 0.076 0.000 1.008 283 V HN 0.645 nan 8.190 nan 0.000 0.424 284 D N 0.704 121.135 120.400 0.051 0.000 2.610 284 D HA 0.308 4.948 4.640 -0.000 0.000 0.271 284 D C 0.653 176.974 176.300 0.034 0.000 1.174 284 D CA -0.148 53.880 54.000 0.046 0.000 0.949 284 D CB 1.747 42.570 40.800 0.040 0.000 1.430 284 D HN 0.173 nan 8.370 nan 0.000 0.467 285 E N -0.657 119.561 120.200 0.031 0.000 2.267 285 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 285 E C 0.840 177.452 176.600 0.020 0.000 0.998 285 E CA 1.457 57.871 56.400 0.024 0.000 0.830 285 E CB -0.674 29.039 29.700 0.022 0.000 0.751 285 E HN 0.466 nan 8.360 nan 0.000 0.491 286 N N 0.209 118.922 118.700 0.021 0.000 2.461 286 N HA 0.025 4.765 4.740 -0.000 0.000 0.188 286 N C 0.431 175.952 175.510 0.019 0.000 1.134 286 N CA 0.055 53.116 53.050 0.019 0.000 0.878 286 N CB -0.337 38.161 38.487 0.019 0.000 0.972 286 N HN 0.303 nan 8.380 nan 0.000 0.456 287 L N 2.176 123.411 121.223 0.019 0.000 2.477 287 L HA 0.045 4.385 4.340 -0.000 0.000 0.272 287 L C 0.730 177.608 176.870 0.014 0.000 1.157 287 L CA -0.043 54.807 54.840 0.017 0.000 0.889 287 L CB 0.201 42.270 42.059 0.015 0.000 1.158 287 L HN -0.077 nan 8.230 nan 0.000 0.473 288 K N 3.621 124.029 120.400 0.012 0.000 2.489 288 K HA 0.001 4.321 4.320 -0.000 0.000 0.278 288 K C 0.021 176.630 176.600 0.016 0.000 1.000 288 K CA 0.067 56.361 56.287 0.011 0.000 1.012 288 K CB 0.457 32.959 32.500 0.002 0.000 0.903 288 K HN 0.771 nan 8.250 nan 0.000 0.485 289 S N 2.391 118.106 115.700 0.024 0.000 2.580 289 S HA 0.216 4.686 4.470 -0.000 0.000 0.274 289 S C -0.696 173.934 174.600 0.049 0.000 1.329 289 S CA -0.810 57.413 58.200 0.039 0.000 1.036 289 S CB 0.810 64.039 63.200 0.049 0.000 0.919 289 S HN 0.368 nan 8.310 nan 0.000 0.515 290 V N 4.313 124.272 119.914 0.075 0.000 2.357 290 V HA 0.361 4.481 4.120 -0.000 0.000 0.284 290 V C 0.186 176.390 176.094 0.183 0.000 1.018 290 V CA -0.871 61.507 62.300 0.131 0.000 0.841 290 V CB 0.854 32.784 31.823 0.179 0.000 0.991 290 V HN 1.018 nan 8.190 nan 0.000 0.437 291 C N 6.569 125.971 119.300 0.169 0.000 2.350 291 C HA 0.654 5.114 4.460 -0.000 0.000 0.348 291 C C -0.254 174.911 174.990 0.292 0.000 1.260 291 C CA -0.590 58.540 59.018 0.187 0.000 1.966 291 C CB -0.215 27.578 27.740 0.088 0.000 2.380 291 C HN 0.672 nan 8.230 nan 0.000 0.535 292 F N 4.475 124.446 119.950 0.034 0.000 2.350 292 F HA 0.322 4.849 4.527 -0.000 0.000 0.365 292 F C 0.974 176.784 175.800 0.017 0.000 1.122 292 F CA 0.198 58.219 58.000 0.036 0.000 1.139 292 F CB 1.174 40.166 39.000 -0.012 0.000 1.220 292 F HN 0.660 nan 8.300 nan 0.000 0.499 293 S N 1.974 117.714 115.700 0.067 0.000 2.528 293 S HA 0.189 4.659 4.470 -0.000 0.000 0.277 293 S C 0.783 175.436 174.600 0.089 0.000 1.297 293 S CA -0.346 57.886 58.200 0.054 0.000 1.052 293 S CB 0.487 63.688 63.200 0.002 0.000 0.917 293 S HN 0.580 nan 8.310 nan 0.000 0.492 294 S N 4.170 119.947 115.700 0.128 0.000 2.575 294 S HA 0.164 4.634 4.470 -0.000 0.000 0.237 294 S C 1.420 176.139 174.600 0.199 0.000 0.975 294 S CA -0.503 57.821 58.200 0.206 0.000 0.960 294 S CB 0.137 63.549 63.200 0.354 0.000 0.822 294 S HN 0.831 nan 8.310 nan 0.000 0.472 295 K N 2.569 123.044 120.400 0.125 0.000 2.147 295 K HA -0.066 4.254 4.320 -0.000 0.000 0.205 295 K C 2.023 178.692 176.600 0.115 0.000 1.049 295 K CA 1.206 57.559 56.287 0.109 0.000 0.936 295 K CB -0.037 32.500 32.500 0.061 0.000 0.722 295 K HN 0.201 nan 8.250 nan 0.000 0.446 296 K N 0.463 120.921 120.400 0.097 0.000 2.057 296 K HA -0.174 4.146 4.320 -0.000 0.000 0.207 296 K C 2.107 178.866 176.600 0.264 0.000 1.049 296 K CA 1.270 57.618 56.287 0.102 0.000 0.931 296 K CB -0.102 32.368 32.500 -0.051 0.000 0.714 296 K HN 0.152 nan 8.250 nan 0.000 0.440 297 L N 1.050 122.454 121.223 0.302 0.000 2.044 297 L HA -0.118 4.222 4.340 -0.000 0.000 0.205 297 L C 2.360 179.332 176.870 0.171 0.000 1.075 297 L CA 2.470 57.467 54.840 0.261 0.000 0.747 297 L CB -0.972 41.156 42.059 0.115 0.000 0.903 297 L HN 0.396 nan 8.230 nan 0.000 0.435 298 T N -4.313 110.358 114.554 0.195 0.000 2.867 298 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 298 T C 1.662 176.438 174.700 0.126 0.000 1.057 298 T CA 1.099 63.298 62.100 0.165 0.000 1.136 298 T CB -0.642 68.348 68.868 0.203 0.000 0.874 298 T HN 0.273 nan 8.240 nan 0.000 0.466 299 D N 1.425 121.906 120.400 0.135 0.000 2.190 299 D HA -0.022 4.618 4.640 -0.000 0.000 0.200 299 D C 2.010 178.392 176.300 0.138 0.000 0.992 299 D CA 0.685 54.756 54.000 0.117 0.000 0.854 299 D CB -0.387 40.477 40.800 0.107 0.000 0.936 299 D HN 0.381 nan 8.370 nan 0.000 0.462 300 L N -0.937 120.399 121.223 0.188 0.000 2.131 300 L HA -0.049 4.290 4.340 -0.000 0.000 0.210 300 L C 1.784 178.802 176.870 0.245 0.000 1.092 300 L CA 1.342 56.326 54.840 0.240 0.000 0.759 300 L CB -0.137 42.138 42.059 0.360 0.000 0.903 300 L HN 0.284 nan 8.230 nan 0.000 0.435 301 G N -1.513 107.382 108.800 0.160 0.000 2.273 301 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.162 301 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.162 301 G C 0.065 174.915 174.900 -0.083 0.000 1.006 301 G CA -0.444 44.717 45.100 0.101 0.000 0.704 301 G HN 0.107 nan 8.290 nan 0.000 0.487 302 F N 2.504 122.155 119.950 -0.498 0.000 2.529 302 F HA 0.572 5.099 4.527 -0.000 0.000 0.365 302 F C 0.380 175.926 175.800 -0.423 0.000 1.102 302 F CA 0.194 57.717 58.000 -0.795 0.000 1.271 302 F CB 0.641 39.018 39.000 -1.038 0.000 1.120 302 F HN 0.132 nan 8.300 nan 0.000 0.579 303 E N 5.824 125.312 120.200 -1.188 0.000 2.199 303 E HA 0.223 4.573 4.350 -0.000 0.000 0.265 303 E C -1.261 174.770 176.600 -0.948 0.000 0.882 303 E CA -0.799 55.163 56.400 -0.730 0.000 0.759 303 E CB 1.346 30.814 29.700 -0.388 0.000 1.148 303 E HN 0.413 nan 8.360 nan 0.000 0.412 304 F N 2.505 122.278 119.950 -0.295 0.000 2.484 304 F HA 0.083 4.610 4.527 -0.000 0.000 0.360 304 F C 1.583 177.326 175.800 -0.095 0.000 1.101 304 F CA 0.060 58.026 58.000 -0.057 0.000 1.251 304 F CB 0.604 39.677 39.000 0.122 0.000 1.132 304 F HN 0.275 nan 8.300 nan 0.000 0.570 305 K N 2.580 123.033 120.400 0.088 0.000 2.367 305 K HA 0.136 4.456 4.320 -0.000 0.000 0.195 305 K C -0.625 175.816 176.600 -0.264 0.000 1.060 305 K CA 0.314 56.486 56.287 -0.192 0.000 1.022 305 K CB 0.202 32.430 32.500 -0.453 0.000 0.894 305 K HN 0.473 nan 8.250 nan 0.000 0.540 306 Y N 0.584 120.954 120.300 0.117 0.000 2.509 306 Y HA 0.259 4.809 4.550 -0.000 0.000 0.341 306 Y C 0.896 176.931 175.900 0.225 0.000 1.038 306 Y CA -1.104 57.050 58.100 0.091 0.000 1.089 306 Y CB 1.503 39.929 38.460 -0.057 0.000 1.241 306 Y HN -0.154 nan 8.280 nan 0.000 0.468 307 S N 1.026 116.909 115.700 0.305 0.000 2.693 307 S HA 0.235 4.705 4.470 -0.000 0.000 0.276 307 S C 0.709 175.236 174.600 -0.122 0.000 1.192 307 S CA -0.705 57.587 58.200 0.153 0.000 0.994 307 S CB 1.038 64.300 63.200 0.105 0.000 1.012 307 S HN 0.736 nan 8.310 nan 0.000 0.550 308 L N 0.730 121.592 121.223 -0.601 0.000 2.083 308 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 308 L C 2.206 179.056 176.870 -0.034 0.000 1.083 308 L CA 1.990 56.578 54.840 -0.419 0.000 0.752 308 L CB -1.069 40.710 42.059 -0.466 0.000 0.899 308 L HN 0.820 nan 8.230 nan 0.000 0.433 309 E N -0.333 119.851 120.200 -0.027 0.000 2.106 309 E HA -0.170 4.180 4.350 -0.000 0.000 0.192 309 E C 1.885 178.561 176.600 0.126 0.000 0.984 309 E CA 1.165 57.594 56.400 0.048 0.000 0.806 309 E CB -0.312 29.392 29.700 0.007 0.000 0.750 309 E HN 0.483 nan 8.360 nan 0.000 0.458 310 D N 0.203 120.692 120.400 0.149 0.000 2.106 310 D HA -0.201 4.439 4.640 -0.000 0.000 0.191 310 D C 1.904 178.337 176.300 0.223 0.000 0.997 310 D CA 1.256 55.395 54.000 0.232 0.000 0.834 310 D CB -0.273 40.743 40.800 0.361 0.000 0.956 310 D HN 0.209 nan 8.370 nan 0.000 0.448 311 M N -0.602 119.108 119.600 0.183 0.000 2.073 311 M HA -0.196 4.284 4.480 -0.000 0.000 0.258 311 M C 2.220 178.404 176.300 -0.193 0.000 1.070 311 M CA 1.519 56.747 55.300 -0.119 0.000 1.103 311 M CB -0.441 32.041 32.600 -0.197 0.000 1.321 311 M HN -0.029 nan 8.290 nan 0.000 0.405 312 F N -0.443 119.479 119.950 -0.046 0.000 2.259 312 F HA -0.135 4.392 4.527 0.000 0.000 0.298 312 F C 2.896 178.749 175.800 0.088 0.000 1.088 312 F CA 1.587 59.584 58.000 -0.005 0.000 1.358 312 F CB -0.852 38.139 39.000 -0.016 0.000 1.040 312 F HN 0.177 nan 8.300 nan 0.000 0.505 313 T N -0.716 113.994 114.554 0.261 0.000 2.788 313 T HA -0.097 4.252 4.350 -0.000 0.000 0.268 313 T C 2.369 177.156 174.700 0.144 0.000 1.044 313 T CA 1.565 63.809 62.100 0.239 0.000 1.139 313 T CB -0.801 68.174 68.868 0.179 0.000 0.867 313 T HN 0.342 nan 8.240 nan 0.000 0.454 314 G N 0.472 109.324 108.800 0.087 0.000 2.421 314 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.216 314 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.216 314 G C 1.888 176.793 174.900 0.009 0.000 1.171 314 G CA 1.044 46.166 45.100 0.036 0.000 0.775 314 G HN 0.656 nan 8.290 nan 0.000 0.543 315 A N 0.047 122.857 122.820 -0.017 0.000 1.855 315 A HA 0.092 4.412 4.320 -0.000 0.000 0.215 315 A C 2.629 180.250 177.584 0.062 0.000 1.191 315 A CA 1.911 53.965 52.037 0.028 0.000 0.613 315 A CB -0.797 18.119 19.000 -0.141 0.000 0.829 315 A HN 0.255 nan 8.150 nan 0.000 0.442 316 V N 0.793 120.733 119.914 0.043 0.000 2.295 316 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 316 V C 2.234 178.341 176.094 0.021 0.000 1.049 316 V CA 2.404 64.705 62.300 0.001 0.000 1.024 316 V CB -0.935 30.834 31.823 -0.089 0.000 0.648 316 V HN 0.507 nan 8.190 nan 0.000 0.447 317 D N -0.061 120.371 120.400 0.053 0.000 2.104 317 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 317 D C 2.296 178.578 176.300 -0.031 0.000 0.994 317 D CA 1.944 55.963 54.000 0.032 0.000 0.830 317 D CB -0.564 40.266 40.800 0.050 0.000 0.959 317 D HN 0.400 nan 8.370 nan 0.000 0.452 318 T N -0.040 114.461 114.554 -0.089 0.000 2.746 318 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 318 T C 2.252 176.833 174.700 -0.199 0.000 1.039 318 T CA 0.920 62.861 62.100 -0.264 0.000 1.142 318 T CB -0.579 67.915 68.868 -0.624 0.000 0.866 318 T HN 0.226 nan 8.240 nan 0.000 0.444 319 C N 1.173 120.459 119.300 -0.024 0.000 2.429 319 C HA -0.007 4.453 4.460 -0.000 0.000 0.277 319 C C 2.911 177.911 174.990 0.018 0.000 1.262 319 C CA 0.458 59.521 59.018 0.075 0.000 1.733 319 C CB -0.939 26.854 27.740 0.088 0.000 2.010 319 C HN 0.540 nan 8.230 nan 0.000 0.483 320 R N 1.059 121.561 120.500 0.005 0.000 2.070 320 R HA -0.127 4.213 4.340 -0.000 0.000 0.232 320 R C 2.462 178.758 176.300 -0.008 0.000 1.138 320 R CA 1.744 57.849 56.100 0.008 0.000 0.936 320 R CB -0.683 29.625 30.300 0.015 0.000 0.839 320 R HN 0.517 nan 8.270 nan 0.000 0.429 321 A N 1.522 124.325 122.820 -0.028 0.000 1.958 321 A HA -0.235 4.085 4.320 -0.000 0.000 0.221 321 A C 1.763 179.325 177.584 -0.037 0.000 1.178 321 A CA 1.761 53.775 52.037 -0.038 0.000 0.642 321 A CB -0.321 18.642 19.000 -0.061 0.000 0.816 321 A HN 0.273 nan 8.150 nan 0.000 0.453 322 K N -1.877 118.496 120.400 -0.045 0.000 2.404 322 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 322 K C 0.985 177.587 176.600 0.003 0.000 1.023 322 K CA 0.450 56.722 56.287 -0.025 0.000 1.094 322 K CB 0.068 32.553 32.500 -0.026 0.000 0.841 322 K HN 0.699 nan 8.250 nan 0.000 0.523 323 G N 1.614 110.417 108.800 0.005 0.000 2.147 323 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.244 323 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.244 323 G C 0.552 175.462 174.900 0.016 0.000 1.005 323 G CA 0.035 45.142 45.100 0.012 0.000 0.713 323 G HN 0.263 nan 8.290 nan 0.000 0.515 324 L N -1.558 119.681 121.223 0.026 0.000 2.509 324 L HA 0.477 4.817 4.340 -0.000 0.000 0.222 324 L C 0.848 177.717 176.870 -0.001 0.000 1.123 324 L CA 0.254 55.107 54.840 0.021 0.000 0.856 324 L CB 0.200 42.296 42.059 0.061 0.000 0.985 324 L HN 0.271 nan 8.230 nan 0.000 0.456 325 L N -0.030 121.196 121.223 0.005 0.000 2.422 325 L HA 0.567 4.907 4.340 -0.000 0.000 0.264 325 L C -2.407 174.483 176.870 0.034 0.000 0.984 325 L CA -1.886 52.948 54.840 -0.010 0.000 0.819 325 L CB 1.949 43.980 42.059 -0.046 0.000 1.330 325 L HN -0.283 nan 8.230 nan 0.000 0.410 326 P HA 0.257 nan 4.420 nan 0.000 0.272 326 P C -2.415 174.959 177.300 0.122 0.000 1.230 326 P CA -1.081 62.075 63.100 0.094 0.000 0.788 326 P CB 0.236 32.017 31.700 0.135 0.000 0.949 327 P HA -0.071 nan 4.420 nan 0.000 0.221 327 P C 0.368 177.563 177.300 -0.175 0.000 1.150 327 P CA 1.163 64.249 63.100 -0.024 0.000 0.800 327 P CB 0.194 31.878 31.700 -0.026 0.000 0.787 328 S N -2.347 113.284 115.700 -0.116 0.000 2.643 328 S HA 0.429 4.899 4.470 -0.000 0.000 0.270 328 S C -1.102 173.499 174.600 0.002 0.000 1.166 328 S CA -0.944 57.107 58.200 -0.248 0.000 0.815 328 S CB 1.232 64.338 63.200 -0.157 0.000 1.139 328 S HN 0.086 nan 8.310 nan 0.000 0.472 329 H N -0.072 119.068 119.070 0.117 0.000 2.533 329 H HA 0.715 5.271 4.556 -0.000 0.000 0.343 329 H C 0.768 176.132 175.328 0.060 0.000 1.160 329 H CA -0.330 55.796 56.048 0.131 0.000 1.218 329 H CB 1.253 31.123 29.762 0.181 0.000 1.566 329 H HN 0.998 nan 8.280 nan 0.000 0.522 330 E N 0.000 120.310 120.200 0.183 0.000 2.725 330 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 330 E CA 0.000 56.456 56.400 0.094 0.000 0.976 330 E CB 0.000 nan 29.700 nan 0.000 0.812 330 E HN 0.000 nan 8.360 nan 0.000 0.440