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 1zaj_1_A DATA FIRST_RESID 1 DATA SEQUENCE PHSHPALTPE QKKELSDIAH RIVAPGKGIL AADESTGSIA KRLQSIGTEN DATA SEQUENCE TEENRRFYRQ LLLTADDRVN PCIGGVILFH ETLYQKADDG RPFPQVIKSK DATA SEQUENCE GGVVGIKVDK GVVPLAGTNG ETTTQGLDGL SERCAQYKKD GADFAKWRCV DATA SEQUENCE LKIGEHTPSA LAIMENANVL ARYASICQQN GIVPIVEPEI LPDGDHDLKR DATA SEQUENCE CQYVTEKVLA AVYKALSDHH IYLEGTLLKP NMVTPGHACT QKYSHEEIAM DATA SEQUENCE ATVTALRRTV PPAVTGVTFL SGGQSEEEAS INLNAINKCP LLKPWALTFS DATA SEQUENCE YGRALQASAL KAWGGKKENL KAAQEEYVKR ALANSLACQG KYTPSGQAGA DATA SEQUENCE AASESLFISN HAY 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.090 177.300 -0.351 0.000 1.155 1 P CA 0.000 63.035 63.100 -0.109 0.000 0.800 1 P CB 0.000 31.622 31.700 -0.131 0.000 0.726 2 H N -0.674 118.248 119.070 -0.246 0.000 3.436 2 H HA 0.257 4.812 4.556 -0.001 0.000 0.244 2 H C 1.191 176.293 175.328 -0.376 0.000 1.009 2 H CA 0.697 56.576 56.048 -0.282 0.000 1.129 2 H CB 0.686 30.293 29.762 -0.258 0.000 1.473 2 H HN 0.324 nan 8.280 nan 0.000 0.510 3 S N 0.365 115.826 115.700 -0.399 0.000 2.450 3 S HA -0.332 4.137 4.470 -0.001 0.000 0.248 3 S C -0.390 174.035 174.600 -0.293 0.000 1.240 3 S CA 1.295 59.313 58.200 -0.304 0.000 1.532 3 S CB -1.547 61.562 63.200 -0.151 0.000 1.941 3 S HN 0.788 nan 8.310 nan 0.000 0.623 4 H N -0.777 118.288 119.070 -0.007 0.000 2.591 4 H HA -0.100 4.456 4.556 -0.000 0.000 0.325 4 H C -2.104 173.171 175.328 -0.087 0.000 1.096 4 H CA 1.198 57.218 56.048 -0.047 0.000 1.108 4 H CB -2.652 27.061 29.762 -0.081 0.000 1.590 4 H HN 0.486 nan 8.280 nan 0.000 0.399 5 P HA 0.071 nan 4.420 nan 0.000 0.261 5 P C 0.822 178.111 177.300 -0.019 0.000 1.173 5 P CA 0.891 63.972 63.100 -0.032 0.000 0.760 5 P CB 0.752 32.433 31.700 -0.032 0.000 0.783 6 A N 4.258 127.062 122.820 -0.027 0.000 2.014 6 A HA 0.053 4.373 4.320 -0.001 0.000 0.218 6 A C 0.685 178.259 177.584 -0.017 0.000 1.163 6 A CA 1.124 53.160 52.037 -0.001 0.000 0.652 6 A CB -0.336 18.690 19.000 0.044 0.000 0.808 6 A HN 0.505 nan 8.150 nan 0.000 0.449 7 L N -0.457 120.735 121.223 -0.051 0.000 2.388 7 L HA 0.410 4.750 4.340 -0.001 0.000 0.264 7 L C 0.250 177.059 176.870 -0.102 0.000 0.998 7 L CA -0.811 53.976 54.840 -0.088 0.000 0.817 7 L CB 2.361 44.323 42.059 -0.161 0.000 1.338 7 L HN 0.226 nan 8.230 nan 0.000 0.414 8 T N -2.312 112.189 114.554 -0.088 0.000 2.824 8 T HA 0.354 4.704 4.350 -0.001 0.000 0.277 8 T C -2.100 172.535 174.700 -0.108 0.000 0.975 8 T CA -1.703 60.352 62.100 -0.076 0.000 0.966 8 T CB 1.508 70.347 68.868 -0.047 0.000 1.054 8 T HN 0.293 nan 8.240 nan 0.000 0.533 9 P HA -0.051 nan 4.420 nan 0.000 0.216 9 P C 1.628 178.885 177.300 -0.072 0.000 1.150 9 P CA 0.807 63.857 63.100 -0.085 0.000 0.837 9 P CB 0.108 31.778 31.700 -0.049 0.000 0.786 10 E N -0.358 119.812 120.200 -0.050 0.000 2.072 10 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 10 E C 2.069 178.648 176.600 -0.034 0.000 0.985 10 E CA 1.148 57.530 56.400 -0.031 0.000 0.801 10 E CB -0.469 29.220 29.700 -0.019 0.000 0.750 10 E HN 0.438 nan 8.360 nan 0.000 0.452 11 Q N 0.479 120.246 119.800 -0.055 0.000 2.084 11 Q HA -0.125 4.214 4.340 -0.001 0.000 0.202 11 Q C 2.163 178.117 176.000 -0.076 0.000 0.978 11 Q CA 1.179 56.951 55.803 -0.052 0.000 0.844 11 Q CB -0.055 28.646 28.738 -0.061 0.000 0.898 11 Q HN 0.167 nan 8.270 nan 0.000 0.426 12 K N 0.635 120.921 120.400 -0.189 0.000 2.026 12 K HA -0.183 4.137 4.320 -0.001 0.000 0.208 12 K C 2.079 178.693 176.600 0.023 0.000 1.048 12 K CA 1.200 57.285 56.287 -0.337 0.000 0.929 12 K CB -0.089 32.003 32.500 -0.680 0.000 0.713 12 K HN -0.098 nan 8.250 nan 0.000 0.439 13 K N 1.938 122.345 120.400 0.013 0.000 2.044 13 K HA -0.243 4.076 4.320 -0.001 0.000 0.210 13 K C 1.927 178.580 176.600 0.087 0.000 1.049 13 K CA 2.009 58.335 56.287 0.066 0.000 0.927 13 K CB -0.268 32.247 32.500 0.026 0.000 0.713 13 K HN 0.222 nan 8.250 nan 0.000 0.443 14 E N -0.085 120.151 120.200 0.061 0.000 2.058 14 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 14 E C 2.013 178.672 176.600 0.098 0.000 0.997 14 E CA 1.613 58.052 56.400 0.066 0.000 0.801 14 E CB -0.183 29.545 29.700 0.045 0.000 0.746 14 E HN 0.368 nan 8.360 nan 0.000 0.450 15 L N 0.387 121.688 121.223 0.130 0.000 2.046 15 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 15 L C 2.863 179.834 176.870 0.169 0.000 1.077 15 L CA 1.232 56.167 54.840 0.159 0.000 0.747 15 L CB -0.586 41.611 42.059 0.230 0.000 0.896 15 L HN 0.189 nan 8.230 nan 0.000 0.432 16 S N -0.210 115.643 115.700 0.255 0.000 2.356 16 S HA -0.215 4.255 4.470 -0.001 0.000 0.223 16 S C 1.680 176.439 174.600 0.265 0.000 1.032 16 S CA 1.700 60.048 58.200 0.247 0.000 1.005 16 S CB -0.236 63.152 63.200 0.313 0.000 0.867 16 S HN 0.387 nan 8.310 nan 0.000 0.449 17 D N 1.124 121.632 120.400 0.180 0.000 2.123 17 D HA -0.051 4.589 4.640 -0.001 0.000 0.196 17 D C 1.887 178.250 176.300 0.106 0.000 0.992 17 D CA 1.174 55.252 54.000 0.129 0.000 0.833 17 D CB -0.400 40.445 40.800 0.074 0.000 0.954 17 D HN 0.474 nan 8.370 nan 0.000 0.455 18 I N 1.000 121.618 120.570 0.081 0.000 2.202 18 I HA -0.244 3.926 4.170 -0.001 0.000 0.242 18 I C 2.476 178.582 176.117 -0.018 0.000 1.091 18 I CA 0.996 62.322 61.300 0.043 0.000 1.368 18 I CB -0.207 37.831 38.000 0.064 0.000 1.058 18 I HN -0.077 nan 8.210 nan 0.000 0.410 19 A N 0.136 122.934 122.820 -0.037 0.000 1.902 19 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 19 A C 2.220 179.683 177.584 -0.202 0.000 1.181 19 A CA 1.590 53.532 52.037 -0.159 0.000 0.623 19 A CB -0.965 17.914 19.000 -0.201 0.000 0.818 19 A HN 0.438 nan 8.150 nan 0.000 0.443 20 H N -0.832 118.198 119.070 -0.068 0.000 2.389 20 H HA -0.021 4.534 4.556 -0.001 0.000 0.299 20 H C 2.327 177.611 175.328 -0.074 0.000 1.081 20 H CA 1.530 57.540 56.048 -0.063 0.000 1.345 20 H CB -0.070 29.671 29.762 -0.036 0.000 1.393 20 H HN 0.469 nan 8.280 nan 0.000 0.520 21 R N 0.259 120.784 120.500 0.042 0.000 2.096 21 R HA -0.068 4.271 4.340 -0.001 0.000 0.235 21 R C 2.453 178.706 176.300 -0.079 0.000 1.127 21 R CA 0.927 57.021 56.100 -0.009 0.000 0.968 21 R CB -0.050 30.248 30.300 -0.002 0.000 0.861 21 R HN 0.258 nan 8.270 nan 0.000 0.440 22 I N 0.377 120.855 120.570 -0.155 0.000 2.315 22 I HA -0.168 4.002 4.170 -0.001 0.000 0.248 22 I C 1.574 177.542 176.117 -0.248 0.000 1.117 22 I CA 0.965 62.110 61.300 -0.259 0.000 1.404 22 I CB 0.068 37.793 38.000 -0.459 0.000 1.071 22 I HN 0.038 nan 8.210 nan 0.000 0.419 23 V N -1.351 118.439 119.914 -0.207 0.000 3.039 23 V HA 0.551 4.671 4.120 -0.001 0.000 0.369 23 V C 0.792 176.825 176.094 -0.102 0.000 1.344 23 V CA -0.844 61.344 62.300 -0.187 0.000 1.270 23 V CB -1.050 30.657 31.823 -0.193 0.000 1.284 23 V HN 0.146 nan 8.190 nan 0.000 0.518 24 A N 1.471 124.247 122.820 -0.074 0.000 2.466 24 A HA 0.509 4.829 4.320 -0.001 0.000 0.238 24 A C -1.966 175.600 177.584 -0.030 0.000 1.074 24 A CA -0.883 51.138 52.037 -0.027 0.000 0.774 24 A CB -0.629 18.358 19.000 -0.021 0.000 1.015 24 A HN 0.508 nan 8.150 nan 0.000 0.498 25 P HA 0.107 nan 4.420 nan 0.000 0.257 25 P C 1.028 178.329 177.300 0.002 0.000 1.162 25 P CA 2.299 65.400 63.100 0.002 0.000 0.762 25 P CB 0.178 31.883 31.700 0.008 0.000 0.753 26 G N 2.165 110.974 108.800 0.015 0.000 2.179 26 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 26 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 26 G C 0.043 174.962 174.900 0.033 0.000 0.977 26 G CA -0.086 45.035 45.100 0.036 0.000 0.641 26 G HN 0.535 nan 8.290 nan 0.000 0.533 27 K N 0.190 120.565 120.400 -0.042 0.000 2.156 27 K HA 0.656 4.975 4.320 -0.001 0.000 0.254 27 K C 0.526 176.889 176.600 -0.394 0.000 0.950 27 K CA -0.126 56.084 56.287 -0.129 0.000 0.849 27 K CB 1.990 34.415 32.500 -0.125 0.000 1.100 27 K HN 0.329 nan 8.250 nan 0.000 0.434 28 G N 1.281 109.640 108.800 -0.736 0.000 3.022 28 G HA2 0.669 4.629 3.960 -0.001 0.000 0.284 28 G HA3 0.669 4.629 3.960 -0.001 0.000 0.284 28 G C -1.164 173.181 174.900 -0.925 0.000 1.375 28 G CA -0.792 43.310 45.100 -1.664 0.000 0.902 28 G HN 0.451 nan 8.290 nan 0.000 0.538 29 I N 0.196 120.288 120.570 -0.797 0.000 2.474 29 I HA 0.346 4.516 4.170 -0.001 0.000 0.294 29 I C -0.979 175.166 176.117 0.046 0.000 1.005 29 I CA -0.801 60.360 61.300 -0.233 0.000 1.113 29 I CB 2.208 40.114 38.000 -0.157 0.000 1.289 29 I HN 0.289 nan 8.210 nan 0.000 0.436 30 L N 6.523 127.824 121.223 0.130 0.000 2.260 30 L HA 0.607 4.947 4.340 -0.001 0.000 0.289 30 L C 0.113 177.055 176.870 0.120 0.000 1.057 30 L CA -0.031 54.920 54.840 0.184 0.000 0.811 30 L CB 0.909 43.060 42.059 0.153 0.000 1.184 30 L HN 0.679 nan 8.230 nan 0.000 0.429 31 A N 5.047 127.952 122.820 0.141 0.000 2.650 31 A HA 0.690 5.010 4.320 -0.001 0.000 0.320 31 A C 0.567 178.181 177.584 0.050 0.000 1.466 31 A CA 0.122 52.221 52.037 0.104 0.000 1.099 31 A CB -0.111 18.972 19.000 0.139 0.000 1.136 31 A HN 1.062 nan 8.150 nan 0.000 0.532 32 A N 2.783 125.598 122.820 -0.007 0.000 2.793 32 A HA 0.358 4.678 4.320 -0.001 0.000 0.301 32 A C 0.510 178.078 177.584 -0.027 0.000 1.172 32 A CA 0.137 52.141 52.037 -0.056 0.000 0.973 32 A CB -0.095 18.800 19.000 -0.175 0.000 1.164 32 A HN 0.717 nan 8.150 nan 0.000 0.542 33 D N -0.326 120.082 120.400 0.012 0.000 2.460 33 D HA 0.063 4.703 4.640 -0.001 0.000 0.229 33 D C -0.525 175.795 176.300 0.033 0.000 1.170 33 D CA -0.157 53.878 54.000 0.058 0.000 0.827 33 D CB -0.054 40.779 40.800 0.054 0.000 0.973 33 D HN 0.335 nan 8.370 nan 0.000 0.496 34 E N 1.245 121.424 120.200 -0.036 0.000 2.417 34 E HA 0.089 4.439 4.350 -0.001 0.000 0.261 34 E C 0.710 177.075 176.600 -0.392 0.000 1.000 34 E CA -0.067 56.256 56.400 -0.129 0.000 0.919 34 E CB 0.686 30.340 29.700 -0.077 0.000 0.955 34 E HN 0.301 nan 8.360 nan 0.000 0.455 35 S N 1.941 117.316 115.700 -0.542 0.000 2.606 35 S HA 0.009 4.478 4.470 -0.001 0.000 0.257 35 S C 1.132 175.267 174.600 -0.774 0.000 1.327 35 S CA -0.190 57.306 58.200 -1.174 0.000 0.984 35 S CB 0.754 63.611 63.200 -0.573 0.000 0.941 35 S HN 0.530 nan 8.310 nan 0.000 0.576 36 T N 1.142 115.268 114.554 -0.713 0.000 2.720 36 T HA -0.040 4.310 4.350 -0.001 0.000 0.268 36 T C 2.015 176.618 174.700 -0.162 0.000 1.037 36 T CA 1.709 63.645 62.100 -0.273 0.000 1.144 36 T CB -1.226 67.593 68.868 -0.081 0.000 0.864 36 T HN 0.857 nan 8.240 nan 0.000 0.444 37 G N 0.788 109.499 108.800 -0.149 0.000 2.408 37 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.217 37 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.217 37 G C 1.869 176.713 174.900 -0.093 0.000 1.150 37 G CA 0.911 45.955 45.100 -0.093 0.000 0.776 37 G HN 0.510 nan 8.290 nan 0.000 0.542 38 S N 0.352 115.976 115.700 -0.126 0.000 2.371 38 S HA -0.056 4.413 4.470 -0.001 0.000 0.224 38 S C 2.136 176.688 174.600 -0.080 0.000 1.029 38 S CA 0.659 58.801 58.200 -0.097 0.000 0.978 38 S CB -0.141 62.995 63.200 -0.107 0.000 0.833 38 S HN 0.251 nan 8.310 nan 0.000 0.466 39 I N 2.296 122.805 120.570 -0.101 0.000 2.493 39 I HA -0.061 4.108 4.170 -0.001 0.000 0.254 39 I C 2.179 178.274 176.117 -0.037 0.000 1.160 39 I CA 0.432 61.700 61.300 -0.053 0.000 1.445 39 I CB -0.718 37.255 38.000 -0.044 0.000 1.086 39 I HN 0.198 nan 8.210 nan 0.000 0.433 40 A N 0.229 123.021 122.820 -0.046 0.000 1.902 40 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 40 A C 2.273 179.837 177.584 -0.034 0.000 1.181 40 A CA 1.505 53.523 52.037 -0.032 0.000 0.623 40 A CB -0.516 18.464 19.000 -0.034 0.000 0.818 40 A HN 0.296 nan 8.150 nan 0.000 0.443 41 K N -0.421 119.956 120.400 -0.038 0.000 2.097 41 K HA -0.073 4.246 4.320 -0.001 0.000 0.206 41 K C 2.105 178.683 176.600 -0.038 0.000 1.049 41 K CA 0.943 57.208 56.287 -0.036 0.000 0.933 41 K CB -0.356 32.124 32.500 -0.034 0.000 0.717 41 K HN 0.330 nan 8.250 nan 0.000 0.442 42 R N 0.881 121.357 120.500 -0.039 0.000 2.066 42 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 42 R C 2.511 178.772 176.300 -0.065 0.000 1.131 42 R CA 0.886 56.957 56.100 -0.047 0.000 0.955 42 R CB -0.953 29.319 30.300 -0.047 0.000 0.851 42 R HN 0.225 nan 8.270 nan 0.000 0.432 43 L N 0.863 122.052 121.223 -0.058 0.000 2.141 43 L HA -0.154 4.185 4.340 -0.001 0.000 0.209 43 L C 2.463 179.288 176.870 -0.075 0.000 1.094 43 L CA 1.233 56.035 54.840 -0.062 0.000 0.763 43 L CB -0.394 41.656 42.059 -0.016 0.000 0.908 43 L HN 0.222 nan 8.230 nan 0.000 0.437 44 Q N -0.397 119.369 119.800 -0.056 0.000 2.224 44 Q HA -0.144 4.196 4.340 -0.001 0.000 0.203 44 Q C 2.341 178.306 176.000 -0.059 0.000 0.970 44 Q CA 1.577 57.347 55.803 -0.055 0.000 0.865 44 Q CB -0.026 28.687 28.738 -0.041 0.000 0.922 44 Q HN 0.580 nan 8.270 nan 0.000 0.445 45 S N 0.558 116.224 115.700 -0.057 0.000 2.515 45 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 45 S C 1.490 176.051 174.600 -0.065 0.000 0.987 45 S CA 0.564 58.732 58.200 -0.053 0.000 0.936 45 S CB -0.361 62.813 63.200 -0.043 0.000 0.766 45 S HN 0.526 nan 8.310 nan 0.000 0.528 46 I N -3.152 117.363 120.570 -0.091 0.000 3.707 46 I HA 0.621 4.791 4.170 -0.001 0.000 0.330 46 I C 0.922 176.949 176.117 -0.150 0.000 1.572 46 I CA -0.364 60.864 61.300 -0.121 0.000 1.104 46 I CB -0.232 37.675 38.000 -0.155 0.000 1.240 46 I HN 0.174 nan 8.210 nan 0.000 0.475 47 G N 1.842 110.574 108.800 -0.115 0.000 2.321 47 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.287 47 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.287 47 G C 0.058 174.875 174.900 -0.139 0.000 1.018 47 G CA 0.856 45.890 45.100 -0.111 0.000 0.855 47 G HN 0.531 nan 8.290 nan 0.000 0.507 48 T N -0.286 114.175 114.554 -0.154 0.000 2.823 48 T HA 0.488 4.838 4.350 -0.001 0.000 0.279 48 T C 0.199 174.847 174.700 -0.086 0.000 0.998 48 T CA -0.418 61.581 62.100 -0.168 0.000 0.994 48 T CB 2.142 70.844 68.868 -0.276 0.000 0.960 48 T HN 0.450 nan 8.240 nan 0.000 0.448 49 E N 2.214 122.377 120.200 -0.061 0.000 2.360 49 E HA 0.024 4.373 4.350 -0.001 0.000 0.269 49 E C 0.025 176.632 176.600 0.011 0.000 1.022 49 E CA -0.384 56.003 56.400 -0.022 0.000 0.887 49 E CB 0.400 30.091 29.700 -0.015 0.000 0.990 49 E HN 0.497 nan 8.360 nan 0.000 0.426 50 N N 3.468 122.178 118.700 0.016 0.000 2.968 50 N HA 0.037 4.776 4.740 -0.001 0.000 0.271 50 N C -1.292 174.251 175.510 0.054 0.000 1.174 50 N CA -0.169 52.904 53.050 0.039 0.000 1.096 50 N CB 0.231 38.729 38.487 0.020 0.000 1.403 50 N HN 0.450 nan 8.380 nan 0.000 0.522 51 T N -1.601 112.999 114.554 0.078 0.000 2.952 51 T HA 0.257 4.607 4.350 -0.001 0.000 0.286 51 T C 0.963 175.732 174.700 0.116 0.000 1.024 51 T CA -0.814 61.336 62.100 0.083 0.000 1.029 51 T CB 1.689 70.602 68.868 0.076 0.000 1.094 51 T HN 0.374 nan 8.240 nan 0.000 0.515 52 E N 0.049 120.318 120.200 0.115 0.000 2.077 52 E HA -0.228 4.122 4.350 -0.001 0.000 0.193 52 E C 1.789 178.490 176.600 0.168 0.000 0.989 52 E CA 1.366 57.851 56.400 0.141 0.000 0.800 52 E CB -0.028 29.750 29.700 0.131 0.000 0.746 52 E HN 0.779 nan 8.360 nan 0.000 0.452 53 E N 1.106 121.398 120.200 0.153 0.000 2.058 53 E HA -0.209 4.140 4.350 -0.001 0.000 0.194 53 E C 1.713 178.464 176.600 0.252 0.000 0.997 53 E CA 1.702 58.210 56.400 0.180 0.000 0.801 53 E CB -0.303 29.477 29.700 0.133 0.000 0.746 53 E HN 0.230 nan 8.360 nan 0.000 0.450 54 N N 0.260 119.108 118.700 0.247 0.000 2.166 54 N HA -0.105 4.634 4.740 -0.001 0.000 0.186 54 N C 1.808 177.562 175.510 0.407 0.000 1.019 54 N CA 1.129 54.403 53.050 0.372 0.000 0.856 54 N CB -0.228 38.443 38.487 0.306 0.000 0.993 54 N HN 0.223 nan 8.380 nan 0.000 0.426 55 R N 0.616 121.287 120.500 0.285 0.000 2.075 55 R HA 0.010 4.349 4.340 -0.001 0.000 0.232 55 R C 2.268 178.696 176.300 0.213 0.000 1.126 55 R CA 0.739 56.986 56.100 0.245 0.000 0.963 55 R CB -0.207 30.206 30.300 0.188 0.000 0.858 55 R HN 0.222 nan 8.270 nan 0.000 0.435 56 R N 0.264 120.912 120.500 0.246 0.000 2.081 56 R HA -0.166 4.173 4.340 -0.001 0.000 0.235 56 R C 2.078 178.524 176.300 0.243 0.000 1.131 56 R CA 1.511 57.785 56.100 0.289 0.000 0.960 56 R CB -0.288 30.193 30.300 0.302 0.000 0.856 56 R HN 0.153 nan 8.270 nan 0.000 0.436 57 F N 0.319 120.338 119.950 0.116 0.000 2.146 57 F HA -0.230 4.297 4.527 -0.001 0.000 0.298 57 F C 2.051 177.730 175.800 -0.200 0.000 1.096 57 F CA 1.470 59.488 58.000 0.030 0.000 1.275 57 F CB -0.541 38.529 39.000 0.117 0.000 1.008 57 F HN 0.070 nan 8.300 nan 0.000 0.480 58 Y N 1.113 121.194 120.300 -0.365 0.000 2.145 58 Y HA -0.178 4.372 4.550 -0.001 0.000 0.286 58 Y C 2.458 178.016 175.900 -0.571 0.000 1.145 58 Y CA 1.783 59.431 58.100 -0.754 0.000 1.148 58 Y CB -0.674 37.439 38.460 -0.579 0.000 0.981 58 Y HN -0.120 nan 8.280 nan 0.000 0.507 59 R N 0.547 120.714 120.500 -0.555 0.000 2.081 59 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 59 R C 2.438 178.238 176.300 -0.833 0.000 1.131 59 R CA 1.723 57.386 56.100 -0.728 0.000 0.960 59 R CB -0.935 29.016 30.300 -0.582 0.000 0.856 59 R HN 0.630 nan 8.270 nan 0.000 0.436 60 Q N 0.398 119.806 119.800 -0.654 0.000 2.096 60 Q HA -0.175 4.164 4.340 -0.001 0.000 0.204 60 Q C 2.014 177.708 176.000 -0.510 0.000 0.982 60 Q CA 1.740 57.283 55.803 -0.433 0.000 0.850 60 Q CB -0.272 28.421 28.738 -0.075 0.000 0.901 60 Q HN 0.439 nan 8.270 nan 0.000 0.422 61 L N 0.277 121.070 121.223 -0.717 0.000 2.013 61 L HA -0.244 4.095 4.340 -0.001 0.000 0.212 61 L C 2.196 178.756 176.870 -0.516 0.000 1.073 61 L CA 1.432 55.872 54.840 -0.666 0.000 0.753 61 L CB -0.195 41.374 42.059 -0.817 0.000 0.890 61 L HN 0.367 nan 8.230 nan 0.000 0.432 62 L N -0.764 120.046 121.223 -0.689 0.000 2.023 62 L HA -0.210 4.129 4.340 -0.001 0.000 0.205 62 L C 2.522 179.122 176.870 -0.449 0.000 1.073 62 L CA 1.085 55.488 54.840 -0.728 0.000 0.745 62 L CB -0.536 40.936 42.059 -0.979 0.000 0.900 62 L HN 0.294 nan 8.230 nan 0.000 0.435 63 L N -0.270 120.687 121.223 -0.442 0.000 2.191 63 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 63 L C 2.242 179.037 176.870 -0.126 0.000 1.103 63 L CA 1.651 56.328 54.840 -0.272 0.000 0.769 63 L CB -0.900 40.938 42.059 -0.369 0.000 0.908 63 L HN 0.466 nan 8.230 nan 0.000 0.438 64 T N -3.005 111.466 114.554 -0.138 0.000 3.163 64 T HA 0.447 4.797 4.350 -0.001 0.000 0.252 64 T C 0.758 175.439 174.700 -0.031 0.000 1.056 64 T CA -0.018 62.045 62.100 -0.062 0.000 0.947 64 T CB -0.066 68.765 68.868 -0.062 0.000 1.016 64 T HN 0.181 nan 8.240 nan 0.000 0.554 65 A N 2.943 125.764 122.820 0.003 0.000 2.492 65 A HA 0.323 4.643 4.320 -0.001 0.000 0.236 65 A C 0.812 178.416 177.584 0.034 0.000 1.078 65 A CA -0.268 51.804 52.037 0.059 0.000 0.773 65 A CB -0.060 19.066 19.000 0.209 0.000 1.023 65 A HN 0.740 nan 8.150 nan 0.000 0.504 66 D N 0.718 121.130 120.400 0.021 0.000 2.346 66 D HA -0.074 4.566 4.640 -0.001 0.000 0.236 66 D C -0.407 175.896 176.300 0.005 0.000 1.259 66 D CA 0.012 54.018 54.000 0.010 0.000 0.898 66 D CB 0.374 41.178 40.800 0.006 0.000 1.178 66 D HN 0.498 nan 8.370 nan 0.000 0.457 67 D N -0.108 120.294 120.400 0.003 0.000 2.389 67 D HA -0.118 4.522 4.640 -0.001 0.000 0.221 67 D C 1.869 178.165 176.300 -0.008 0.000 0.974 67 D CA 0.483 54.483 54.000 0.001 0.000 0.923 67 D CB -0.117 40.684 40.800 0.003 0.000 0.892 67 D HN 0.408 nan 8.370 nan 0.000 0.518 68 R N 0.252 120.741 120.500 -0.017 0.000 2.152 68 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 68 R C 2.287 178.560 176.300 -0.045 0.000 1.117 68 R CA 0.843 56.926 56.100 -0.029 0.000 0.981 68 R CB -0.075 30.203 30.300 -0.037 0.000 0.870 68 R HN 0.232 nan 8.270 nan 0.000 0.451 69 V N -1.420 118.461 119.914 -0.055 0.000 3.129 69 V HA -0.048 4.071 4.120 -0.001 0.000 0.259 69 V C 1.235 177.320 176.094 -0.015 0.000 1.116 69 V CA 1.158 63.416 62.300 -0.070 0.000 1.127 69 V CB -0.375 31.389 31.823 -0.097 0.000 0.742 69 V HN 0.086 nan 8.190 nan 0.000 0.474 70 N N 2.201 120.898 118.700 -0.004 0.000 2.037 70 N HA -0.108 4.632 4.740 -0.001 0.000 0.196 70 N C -0.523 174.989 175.510 0.004 0.000 1.034 70 N CA 2.638 55.691 53.050 0.006 0.000 0.861 70 N CB -1.906 36.584 38.487 0.005 0.000 1.039 70 N HN 0.468 nan 8.380 nan 0.000 0.427 71 P HA 0.089 nan 4.420 nan 0.000 0.226 71 P C 0.549 177.857 177.300 0.013 0.000 1.153 71 P CA 0.725 63.828 63.100 0.004 0.000 0.777 71 P CB 0.073 31.775 31.700 0.003 0.000 0.794 72 C N -1.587 117.727 119.300 0.023 0.000 2.551 72 C HA 0.201 4.661 4.460 -0.001 0.000 0.277 72 C C 0.989 176.036 174.990 0.095 0.000 1.349 72 C CA -0.057 59.006 59.018 0.075 0.000 1.750 72 C CB -0.481 27.291 27.740 0.053 0.000 2.058 72 C HN 0.091 nan 8.230 nan 0.000 0.518 73 I N 2.031 122.627 120.570 0.043 0.000 2.359 73 I HA 0.277 4.447 4.170 -0.001 0.000 0.284 73 I C 1.290 177.389 176.117 -0.029 0.000 1.018 73 I CA 0.139 61.453 61.300 0.022 0.000 1.173 73 I CB 0.328 38.376 38.000 0.081 0.000 1.326 73 I HN 0.240 nan 8.210 nan 0.000 0.462 74 G N 4.525 113.262 108.800 -0.105 0.000 2.603 74 G HA2 0.339 4.298 3.960 -0.001 0.000 0.214 74 G HA3 0.339 4.298 3.960 -0.001 0.000 0.214 74 G C 0.615 175.457 174.900 -0.097 0.000 1.140 74 G CA 0.345 45.378 45.100 -0.112 0.000 0.800 74 G HN 0.719 nan 8.290 nan 0.000 0.533 75 G N -1.537 107.216 108.800 -0.079 0.000 2.698 75 G HA2 0.486 4.445 3.960 -0.001 0.000 0.293 75 G HA3 0.486 4.445 3.960 -0.001 0.000 0.293 75 G C -2.138 172.855 174.900 0.156 0.000 1.437 75 G CA -0.394 44.737 45.100 0.052 0.000 0.852 75 G HN 0.380 nan 8.290 nan 0.000 0.499 76 V N 1.447 121.525 119.914 0.273 0.000 2.569 76 V HA 0.409 4.528 4.120 -0.001 0.000 0.301 76 V C -0.185 175.956 176.094 0.078 0.000 1.044 76 V CA -0.570 61.812 62.300 0.137 0.000 0.874 76 V CB 1.522 33.358 31.823 0.022 0.000 1.002 76 V HN 0.693 nan 8.190 nan 0.000 0.424 77 I N 5.750 126.358 120.570 0.065 0.000 2.395 77 I HA 0.462 4.631 4.170 -0.001 0.000 0.289 77 I C -0.398 175.660 176.117 -0.099 0.000 1.023 77 I CA -0.151 61.109 61.300 -0.067 0.000 1.350 77 I CB 0.864 38.887 38.000 0.039 0.000 1.409 77 I HN 0.347 nan 8.210 nan 0.000 0.507 78 L N 5.574 126.697 121.223 -0.166 0.000 2.323 78 L HA 0.536 4.876 4.340 -0.001 0.000 0.265 78 L C -0.561 176.280 176.870 -0.049 0.000 1.012 78 L CA -0.775 53.997 54.840 -0.114 0.000 0.820 78 L CB 2.279 44.236 42.059 -0.170 0.000 1.334 78 L HN 0.452 nan 8.230 nan 0.000 0.427 79 F N -0.334 119.553 119.950 -0.106 0.000 2.379 79 F HA 0.214 4.740 4.527 -0.001 0.000 0.332 79 F C 1.560 177.359 175.800 -0.002 0.000 1.096 79 F CA -0.004 57.970 58.000 -0.042 0.000 1.105 79 F CB 1.000 40.002 39.000 0.003 0.000 1.189 79 F HN 0.595 nan 8.300 nan 0.000 0.515 80 H N 2.041 120.592 119.070 -0.866 0.000 2.297 80 H HA -0.289 4.266 4.556 -0.001 0.000 0.289 80 H C 2.133 177.363 175.328 -0.163 0.000 1.105 80 H CA 2.695 58.451 56.048 -0.486 0.000 1.219 80 H CB -0.111 29.349 29.762 -0.502 0.000 1.351 80 H HN 0.850 nan 8.280 nan 0.000 0.481 81 E N -0.990 119.197 120.200 -0.021 0.000 2.065 81 E HA -0.228 4.121 4.350 -0.001 0.000 0.201 81 E C 1.992 178.720 176.600 0.213 0.000 1.016 81 E CA 2.206 58.764 56.400 0.264 0.000 0.818 81 E CB -0.158 29.807 29.700 0.441 0.000 0.749 81 E HN 0.632 nan 8.360 nan 0.000 0.453 82 T N 1.403 116.076 114.554 0.197 0.000 2.833 82 T HA -0.147 4.202 4.350 -0.001 0.000 0.269 82 T C 1.745 176.511 174.700 0.110 0.000 1.054 82 T CA 0.955 63.168 62.100 0.189 0.000 1.135 82 T CB -0.233 68.685 68.868 0.083 0.000 0.869 82 T HN 0.136 nan 8.240 nan 0.000 0.466 83 L N 0.296 121.436 121.223 -0.139 0.000 2.191 83 L HA -0.025 4.314 4.340 -0.001 0.000 0.212 83 L C 1.047 177.586 176.870 -0.551 0.000 1.103 83 L CA 1.624 56.221 54.840 -0.406 0.000 0.769 83 L CB -0.504 41.131 42.059 -0.707 0.000 0.908 83 L HN 0.291 nan 8.230 nan 0.000 0.438 84 Y N -1.074 119.198 120.300 -0.047 0.000 2.555 84 Y HA 0.343 4.893 4.550 -0.001 0.000 0.259 84 Y C 0.774 176.651 175.900 -0.039 0.000 1.179 84 Y CA -0.644 57.427 58.100 -0.049 0.000 1.230 84 Y CB -0.176 38.243 38.460 -0.069 0.000 1.146 84 Y HN 0.236 nan 8.280 nan 0.000 0.526 85 Q N 0.564 120.399 119.800 0.059 0.000 2.193 85 Q HA 0.477 4.816 4.340 -0.001 0.000 0.246 85 Q C -0.525 175.140 176.000 -0.558 0.000 0.959 85 Q CA -0.792 54.955 55.803 -0.093 0.000 0.904 85 Q CB 1.809 30.622 28.738 0.126 0.000 1.238 85 Q HN 0.148 nan 8.270 nan 0.000 0.469 86 K N -0.023 119.983 120.400 -0.656 0.000 2.340 86 K HA 0.656 4.976 4.320 -0.001 0.000 0.244 86 K C -0.970 175.124 176.600 -0.843 0.000 0.973 86 K CA -0.699 55.140 56.287 -0.747 0.000 0.828 86 K CB 1.915 34.225 32.500 -0.317 0.000 1.226 86 K HN 0.642 nan 8.250 nan 0.000 0.437 87 A N 0.771 123.219 122.820 -0.621 0.000 2.296 87 A HA 0.088 4.407 4.320 -0.001 0.000 0.264 87 A C 0.420 177.946 177.584 -0.096 0.000 1.097 87 A CA -0.170 51.742 52.037 -0.208 0.000 0.811 87 A CB 0.068 19.063 19.000 -0.008 0.000 1.072 87 A HN 0.834 nan 8.150 nan 0.000 0.495 88 D N 0.299 120.702 120.400 0.005 0.000 2.221 88 D HA -0.155 4.484 4.640 -0.001 0.000 0.204 88 D C 0.871 177.175 176.300 0.006 0.000 0.982 88 D CA 1.735 55.752 54.000 0.028 0.000 0.857 88 D CB -0.112 40.734 40.800 0.077 0.000 0.934 88 D HN 0.732 nan 8.370 nan 0.000 0.475 89 D N -0.745 119.653 120.400 -0.004 0.000 2.336 89 D HA 0.066 4.706 4.640 -0.001 0.000 0.229 89 D C 1.518 177.804 176.300 -0.024 0.000 1.061 89 D CA 0.741 54.738 54.000 -0.005 0.000 0.875 89 D CB -0.135 40.667 40.800 0.002 0.000 0.904 89 D HN 0.224 nan 8.370 nan 0.000 0.525 90 G N 0.535 109.306 108.800 -0.048 0.000 2.179 90 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 90 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 90 G C 0.303 175.155 174.900 -0.079 0.000 0.977 90 G CA -0.021 45.042 45.100 -0.061 0.000 0.641 90 G HN 0.468 nan 8.290 nan 0.000 0.533 91 R N 1.036 121.487 120.500 -0.080 0.000 2.390 91 R HA 0.395 4.734 4.340 -0.001 0.000 0.291 91 R C -2.510 173.707 176.300 -0.139 0.000 1.070 91 R CA -1.617 54.439 56.100 -0.074 0.000 1.014 91 R CB 0.582 30.862 30.300 -0.034 0.000 1.007 91 R HN 0.118 nan 8.270 nan 0.000 0.466 92 P HA -0.033 nan 4.420 nan 0.000 0.268 92 P C 0.159 177.412 177.300 -0.077 0.000 1.204 92 P CA 0.034 63.048 63.100 -0.144 0.000 0.768 92 P CB 0.339 31.997 31.700 -0.071 0.000 0.842 93 F N 4.152 124.060 119.950 -0.071 0.000 2.120 93 F HA -0.139 4.387 4.527 -0.001 0.000 0.300 93 F C -0.489 175.254 175.800 -0.095 0.000 1.095 93 F CA 1.774 59.721 58.000 -0.089 0.000 1.249 93 F CB -2.662 36.274 39.000 -0.107 0.000 0.995 93 F HN 0.442 nan 8.300 nan 0.000 0.480 94 P HA -0.213 nan 4.420 nan 0.000 0.216 94 P C 1.718 179.026 177.300 0.012 0.000 1.150 94 P CA 1.711 64.809 63.100 -0.003 0.000 0.837 94 P CB -0.149 31.511 31.700 -0.066 0.000 0.786 95 Q N -0.359 119.449 119.800 0.014 0.000 2.084 95 Q HA -0.128 4.212 4.340 -0.001 0.000 0.202 95 Q C 1.890 177.907 176.000 0.028 0.000 0.978 95 Q CA 1.428 57.239 55.803 0.013 0.000 0.844 95 Q CB -0.440 28.299 28.738 0.001 0.000 0.898 95 Q HN 0.015 nan 8.270 nan 0.000 0.426 96 V N 1.041 120.987 119.914 0.054 0.000 2.255 96 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 96 V C 2.277 178.394 176.094 0.038 0.000 1.051 96 V CA 1.922 64.259 62.300 0.061 0.000 1.018 96 V CB -0.576 31.321 31.823 0.123 0.000 0.641 96 V HN 0.409 nan 8.190 nan 0.000 0.445 97 I N -0.300 120.290 120.570 0.033 0.000 2.118 97 I HA -0.319 3.851 4.170 -0.001 0.000 0.241 97 I C 2.577 178.707 176.117 0.022 0.000 1.070 97 I CA 1.910 63.220 61.300 0.016 0.000 1.327 97 I CB -0.522 37.480 38.000 0.003 0.000 1.034 97 I HN 0.287 nan 8.210 nan 0.000 0.405 98 K N 0.673 121.086 120.400 0.021 0.000 2.147 98 K HA -0.133 4.187 4.320 -0.001 0.000 0.205 98 K C 2.210 178.822 176.600 0.019 0.000 1.049 98 K CA 1.735 58.035 56.287 0.021 0.000 0.936 98 K CB -0.237 32.274 32.500 0.019 0.000 0.722 98 K HN 0.426 nan 8.250 nan 0.000 0.446 99 S N 1.163 116.873 115.700 0.018 0.000 2.447 99 S HA -0.090 4.379 4.470 -0.001 0.000 0.233 99 S C 1.416 176.025 174.600 0.015 0.000 1.006 99 S CA 0.907 59.116 58.200 0.016 0.000 0.957 99 S CB -0.062 63.147 63.200 0.016 0.000 0.773 99 S HN 0.209 nan 8.310 nan 0.000 0.507 100 K N 0.676 121.087 120.400 0.017 0.000 2.410 100 K HA 0.353 4.673 4.320 -0.001 0.000 0.200 100 K C 1.015 177.625 176.600 0.015 0.000 1.023 100 K CA 0.284 56.580 56.287 0.016 0.000 1.149 100 K CB 0.168 32.680 32.500 0.020 0.000 0.859 100 K HN 0.481 nan 8.250 nan 0.000 0.514 101 G N 0.960 109.768 108.800 0.015 0.000 2.143 101 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.249 101 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.249 101 G C 0.287 175.195 174.900 0.014 0.000 0.981 101 G CA -0.109 44.998 45.100 0.012 0.000 0.665 101 G HN 0.481 nan 8.290 nan 0.000 0.528 102 G N -1.028 107.785 108.800 0.023 0.000 2.412 102 G HA2 0.676 4.636 3.960 -0.001 0.000 0.318 102 G HA3 0.676 4.636 3.960 -0.001 0.000 0.318 102 G C -0.069 174.865 174.900 0.057 0.000 1.146 102 G CA -0.089 45.030 45.100 0.033 0.000 0.882 102 G HN 0.857 nan 8.290 nan 0.000 0.501 103 V N 1.194 121.162 119.914 0.090 0.000 2.546 103 V HA 0.233 4.352 4.120 -0.001 0.000 0.284 103 V C 0.365 176.631 176.094 0.286 0.000 1.050 103 V CA -0.594 61.807 62.300 0.169 0.000 0.981 103 V CB 1.516 33.438 31.823 0.165 0.000 0.990 103 V HN 0.467 nan 8.190 nan 0.000 0.474 104 V N 4.035 124.041 119.914 0.154 0.000 2.461 104 V HA 0.655 4.775 4.120 -0.001 0.000 0.275 104 V C 0.793 176.673 176.094 -0.356 0.000 1.047 104 V CA 0.104 62.387 62.300 -0.028 0.000 0.955 104 V CB 1.152 32.924 31.823 -0.085 0.000 0.988 104 V HN 1.021 nan 8.190 nan 0.000 0.471 105 G N 3.712 112.025 108.800 -0.812 0.000 2.473 105 G HA2 0.730 4.690 3.960 -0.001 0.000 0.321 105 G HA3 0.730 4.690 3.960 -0.001 0.000 0.321 105 G C -1.564 172.860 174.900 -0.793 0.000 1.200 105 G CA -0.564 43.525 45.100 -1.686 0.000 0.963 105 G HN 0.605 nan 8.290 nan 0.000 0.483 106 I N 0.096 120.271 120.570 -0.658 0.000 2.533 106 I HA 0.454 4.623 4.170 -0.001 0.000 0.290 106 I C -0.212 175.722 176.117 -0.304 0.000 1.056 106 I CA -1.173 59.826 61.300 -0.502 0.000 1.057 106 I CB 1.982 39.522 38.000 -0.768 0.000 1.240 106 I HN 0.356 nan 8.210 nan 0.000 0.423 107 K N 6.421 126.704 120.400 -0.195 0.000 2.276 107 K HA 0.349 4.669 4.320 -0.001 0.000 0.283 107 K C 0.189 176.760 176.600 -0.048 0.000 1.044 107 K CA 0.064 56.315 56.287 -0.060 0.000 0.944 107 K CB 1.143 33.655 32.500 0.021 0.000 1.012 107 K HN 0.632 nan 8.250 nan 0.000 0.472 108 V N -0.176 119.764 119.914 0.043 0.000 3.432 108 V HA 0.112 4.231 4.120 -0.001 0.000 0.298 108 V C 0.065 176.180 176.094 0.036 0.000 1.464 108 V CA -0.083 62.301 62.300 0.141 0.000 1.046 108 V CB -0.383 31.651 31.823 0.351 0.000 0.887 108 V HN 0.792 nan 8.190 nan 0.000 0.441 109 D N 0.601 120.841 120.400 -0.267 0.000 2.354 109 D HA 0.269 4.908 4.640 -0.001 0.000 0.247 109 D C 0.208 176.258 176.300 -0.417 0.000 1.138 109 D CA -0.406 53.106 54.000 -0.814 0.000 0.958 109 D CB 0.884 40.772 40.800 -1.521 0.000 1.144 109 D HN 0.207 nan 8.370 nan 0.000 0.458 110 K N 0.733 120.883 120.400 -0.415 0.000 2.832 110 K HA 0.432 4.751 4.320 -0.001 0.000 0.211 110 K C 0.140 176.633 176.600 -0.179 0.000 1.112 110 K CA -0.327 55.848 56.287 -0.187 0.000 1.108 110 K CB 0.479 32.921 32.500 -0.097 0.000 0.899 110 K HN 0.748 nan 8.250 nan 0.000 0.464 111 G N 0.750 109.400 108.800 -0.249 0.000 2.781 111 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.683 111 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.683 111 G C -0.252 174.544 174.900 -0.174 0.000 1.390 111 G CA -0.533 44.457 45.100 -0.183 0.000 0.850 111 G HN 0.208 nan 8.290 nan 0.000 0.557 112 V N -1.695 118.149 119.914 -0.116 0.000 2.904 112 V HA 0.869 4.988 4.120 -0.001 0.000 0.305 112 V C 0.970 177.038 176.094 -0.043 0.000 1.067 112 V CA 0.102 62.357 62.300 -0.074 0.000 1.044 112 V CB 1.234 33.027 31.823 -0.051 0.000 1.050 112 V HN 2.243 nan 8.190 nan 0.000 0.475 113 V N -0.092 119.810 119.914 -0.019 0.000 2.841 113 V HA 0.720 4.839 4.120 -0.001 0.000 0.310 113 V C -2.674 173.421 176.094 0.002 0.000 1.090 113 V CA -2.237 60.059 62.300 -0.007 0.000 0.930 113 V CB 1.724 33.548 31.823 0.002 0.000 1.014 113 V HN 0.898 nan 8.190 nan 0.000 0.425 114 P HA 0.257 nan 4.420 nan 0.000 0.268 114 P C -0.743 176.563 177.300 0.010 0.000 1.205 114 P CA -0.014 63.090 63.100 0.005 0.000 0.771 114 P CB 1.069 32.771 31.700 0.003 0.000 0.858 115 L N 2.619 123.850 121.223 0.012 0.000 2.259 115 L HA 0.377 4.716 4.340 -0.001 0.000 0.288 115 L C 1.027 177.904 176.870 0.011 0.000 1.051 115 L CA -0.845 54.004 54.840 0.015 0.000 0.824 115 L CB 0.810 42.880 42.059 0.018 0.000 1.206 115 L HN 0.425 nan 8.230 nan 0.000 0.429 116 A N 2.672 125.498 122.820 0.010 0.000 2.531 116 A HA 0.406 4.726 4.320 -0.001 0.000 0.236 116 A C 1.326 178.914 177.584 0.007 0.000 1.062 116 A CA 0.724 52.766 52.037 0.007 0.000 0.760 116 A CB -0.031 18.974 19.000 0.008 0.000 0.995 116 A HN 1.140 nan 8.150 nan 0.000 0.501 117 G N 1.074 109.876 108.800 0.003 0.000 2.159 117 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.256 117 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.256 117 G C 0.476 175.376 174.900 0.000 0.000 0.977 117 G CA 1.299 46.399 45.100 0.001 0.000 0.652 117 G HN 2.301 nan 8.290 nan 0.000 0.531 118 T N -2.620 111.935 114.554 0.002 0.000 2.940 118 T HA 0.604 4.954 4.350 -0.001 0.000 0.288 118 T C -0.032 174.666 174.700 -0.004 0.000 1.045 118 T CA -0.214 61.888 62.100 0.003 0.000 1.018 118 T CB 1.923 70.798 68.868 0.012 0.000 1.151 118 T HN 0.243 nan 8.240 nan 0.000 0.529 119 N N 0.424 119.122 118.700 -0.004 0.000 2.968 119 N HA 0.370 5.110 4.740 -0.001 0.000 0.271 119 N C 1.271 176.783 175.510 0.004 0.000 1.174 119 N CA 0.836 53.880 53.050 -0.010 0.000 1.096 119 N CB -0.982 37.494 38.487 -0.018 0.000 1.403 119 N HN 1.195 nan 8.380 nan 0.000 0.522 120 G N 1.134 109.935 108.800 0.002 0.000 2.198 120 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.260 120 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.260 120 G C -0.112 174.794 174.900 0.009 0.000 1.025 120 G CA 0.215 45.318 45.100 0.006 0.000 0.769 120 G HN 0.588 nan 8.290 nan 0.000 0.507 121 E N -0.038 120.168 120.200 0.011 0.000 2.280 121 E HA 0.644 4.994 4.350 -0.001 0.000 0.264 121 E C 0.714 177.321 176.600 0.012 0.000 1.064 121 E CA 0.161 56.569 56.400 0.013 0.000 0.900 121 E CB 1.079 30.790 29.700 0.017 0.000 1.123 121 E HN 0.453 nan 8.360 nan 0.000 0.418 122 T N -1.969 112.593 114.554 0.013 0.000 2.865 122 T HA 0.557 4.907 4.350 -0.001 0.000 0.294 122 T C -0.254 174.461 174.700 0.023 0.000 1.119 122 T CA -0.778 61.330 62.100 0.013 0.000 1.007 122 T CB 1.978 70.849 68.868 0.004 0.000 1.225 122 T HN 0.376 nan 8.240 nan 0.000 0.515 123 T N -0.566 114.007 114.554 0.031 0.000 2.742 123 T HA 0.725 5.075 4.350 -0.001 0.000 0.282 123 T C -1.135 173.599 174.700 0.057 0.000 1.025 123 T CA -0.442 61.693 62.100 0.058 0.000 1.020 123 T CB 1.663 70.572 68.868 0.069 0.000 1.317 123 T HN 0.877 nan 8.240 nan 0.000 0.538 124 T N 1.997 116.624 114.554 0.122 0.000 2.863 124 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 124 T C -0.725 174.061 174.700 0.144 0.000 1.009 124 T CA -0.742 61.386 62.100 0.047 0.000 0.989 124 T CB 1.568 70.408 68.868 -0.046 0.000 1.004 124 T HN 0.718 nan 8.240 nan 0.000 0.455 125 Q N 0.724 120.502 119.800 -0.037 0.000 2.240 125 Q HA 0.770 5.109 4.340 -0.001 0.000 0.260 125 Q C 0.488 176.429 176.000 -0.098 0.000 1.018 125 Q CA -0.999 54.834 55.803 0.051 0.000 0.898 125 Q CB 1.452 30.202 28.738 0.019 0.000 1.301 125 Q HN 0.870 nan 8.270 nan 0.000 0.469 126 G N -0.162 108.721 108.800 0.139 0.000 2.507 126 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.205 126 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.205 126 G C 0.321 175.476 174.900 0.425 0.000 0.996 126 G CA -0.002 45.181 45.100 0.138 0.000 0.776 126 G HN 0.493 nan 8.290 nan 0.000 0.532 127 L N 0.642 122.119 121.223 0.425 0.000 2.341 127 L HA 0.209 4.549 4.340 -0.001 0.000 0.214 127 L C 0.468 177.440 176.870 0.171 0.000 1.115 127 L CA 0.165 55.177 54.840 0.285 0.000 0.820 127 L CB -0.226 41.940 42.059 0.178 0.000 0.944 127 L HN 0.043 nan 8.230 nan 0.000 0.452 128 D N 1.302 121.784 120.400 0.138 0.000 2.434 128 D HA 0.203 4.843 4.640 -0.001 0.000 0.252 128 D C 1.270 177.615 176.300 0.076 0.000 1.185 128 D CA 1.126 55.178 54.000 0.086 0.000 0.886 128 D CB 0.840 41.678 40.800 0.064 0.000 1.148 128 D HN 0.273 nan 8.370 nan 0.000 0.483 129 G N 2.021 110.855 108.800 0.056 0.000 2.180 129 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.263 129 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.263 129 G C 1.016 175.949 174.900 0.054 0.000 0.989 129 G CA 0.583 45.706 45.100 0.038 0.000 0.692 129 G HN 0.514 nan 8.290 nan 0.000 0.526 130 L N 1.090 122.371 121.223 0.096 0.000 2.083 130 L HA 0.100 4.440 4.340 -0.001 0.000 0.209 130 L C 2.718 179.646 176.870 0.097 0.000 1.083 130 L CA 3.034 57.957 54.840 0.137 0.000 0.752 130 L CB -0.794 41.387 42.059 0.204 0.000 0.899 130 L HN 0.396 nan 8.230 nan 0.000 0.433 131 S N -0.709 115.027 115.700 0.061 0.000 2.353 131 S HA -0.226 4.244 4.470 -0.001 0.000 0.222 131 S C 1.879 176.492 174.600 0.020 0.000 1.035 131 S CA 1.615 59.839 58.200 0.039 0.000 1.025 131 S CB -0.242 62.973 63.200 0.025 0.000 0.902 131 S HN 0.595 nan 8.310 nan 0.000 0.440 132 E N 0.847 121.048 120.200 0.003 0.000 2.110 132 E HA -0.042 4.308 4.350 -0.001 0.000 0.193 132 E C 2.365 178.921 176.600 -0.072 0.000 0.988 132 E CA 1.029 57.413 56.400 -0.027 0.000 0.804 132 E CB -0.168 29.514 29.700 -0.030 0.000 0.745 132 E HN 0.468 nan 8.360 nan 0.000 0.458 133 R N -0.434 120.018 120.500 -0.081 0.000 2.081 133 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 133 R C 2.373 178.535 176.300 -0.230 0.000 1.131 133 R CA 1.387 57.343 56.100 -0.241 0.000 0.960 133 R CB -0.606 29.631 30.300 -0.104 0.000 0.856 133 R HN 0.259 nan 8.270 nan 0.000 0.436 134 C N 0.071 119.400 119.300 0.048 0.000 2.429 134 C HA -0.054 4.406 4.460 -0.001 0.000 0.277 134 C C 2.935 177.979 174.990 0.090 0.000 1.262 134 C CA 0.757 59.874 59.018 0.166 0.000 1.733 134 C CB -0.915 26.908 27.740 0.139 0.000 2.010 134 C HN 0.601 nan 8.230 nan 0.000 0.483 135 A N -0.095 122.740 122.820 0.026 0.000 1.902 135 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 135 A C 2.061 179.650 177.584 0.009 0.000 1.181 135 A CA 2.212 54.260 52.037 0.018 0.000 0.623 135 A CB -0.707 18.294 19.000 0.001 0.000 0.818 135 A HN 0.590 nan 8.150 nan 0.000 0.443 136 Q N -1.241 118.526 119.800 -0.054 0.000 2.050 136 Q HA -0.172 4.168 4.340 -0.001 0.000 0.202 136 Q C 1.764 177.784 176.000 0.034 0.000 0.980 136 Q CA 2.031 57.798 55.803 -0.061 0.000 0.840 136 Q CB -0.563 28.071 28.738 -0.174 0.000 0.898 136 Q HN 0.691 nan 8.270 nan 0.000 0.424 137 Y N 0.342 120.686 120.300 0.072 0.000 2.181 137 Y HA -0.156 4.393 4.550 -0.001 0.000 0.288 137 Y C 2.222 178.123 175.900 0.001 0.000 1.146 137 Y CA 1.538 59.657 58.100 0.032 0.000 1.164 137 Y CB -0.693 37.774 38.460 0.011 0.000 0.982 137 Y HN 0.126 nan 8.280 nan 0.000 0.515 138 K N 1.143 121.647 120.400 0.173 0.000 2.032 138 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 138 K C 2.133 178.777 176.600 0.072 0.000 1.048 138 K CA 1.949 58.295 56.287 0.098 0.000 0.927 138 K CB -0.337 32.210 32.500 0.078 0.000 0.712 138 K HN 0.217 nan 8.250 nan 0.000 0.441 139 K N -0.041 120.401 120.400 0.069 0.000 2.152 139 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 139 K C 0.287 176.924 176.600 0.062 0.000 1.048 139 K CA 1.850 58.170 56.287 0.055 0.000 0.933 139 K CB -0.058 32.470 32.500 0.046 0.000 0.721 139 K HN 0.178 nan 8.250 nan 0.000 0.447 140 D N -0.802 119.651 120.400 0.089 0.000 2.336 140 D HA 0.110 4.749 4.640 -0.001 0.000 0.228 140 D C 0.765 177.065 176.300 -0.000 0.000 1.120 140 D CA 0.799 54.845 54.000 0.077 0.000 0.839 140 D CB 0.828 41.731 40.800 0.172 0.000 0.932 140 D HN 0.545 nan 8.370 nan 0.000 0.509 141 G N 0.133 108.938 108.800 0.008 0.000 2.218 141 G HA2 -0.166 3.794 3.960 -0.001 0.000 0.216 141 G HA3 -0.166 3.794 3.960 -0.001 0.000 0.216 141 G C 0.546 175.427 174.900 -0.032 0.000 0.994 141 G CA -0.063 45.026 45.100 -0.018 0.000 0.637 141 G HN 0.572 nan 8.290 nan 0.000 0.505 142 A N 0.238 123.033 122.820 -0.041 0.000 2.354 142 A HA 0.645 4.964 4.320 -0.001 0.000 0.269 142 A C 0.698 178.278 177.584 -0.006 0.000 1.109 142 A CA 0.587 52.573 52.037 -0.085 0.000 0.800 142 A CB 0.522 19.423 19.000 -0.166 0.000 1.045 142 A HN 0.121 nan 8.150 nan 0.000 0.489 143 D N 0.039 120.455 120.400 0.027 0.000 2.479 143 D HA 0.211 4.851 4.640 -0.001 0.000 0.216 143 D C -0.399 176.036 176.300 0.224 0.000 1.110 143 D CA 0.835 54.911 54.000 0.128 0.000 0.841 143 D CB 0.433 41.329 40.800 0.160 0.000 1.040 143 D HN 0.537 nan 8.370 nan 0.000 0.505 144 F N 0.041 119.992 119.950 0.002 0.000 2.643 144 F HA 0.803 5.329 4.527 -0.001 0.000 0.314 144 F C -1.278 174.537 175.800 0.025 0.000 1.096 144 F CA -1.572 56.434 58.000 0.010 0.000 0.953 144 F CB 1.158 40.156 39.000 -0.003 0.000 1.345 144 F HN -0.186 nan 8.300 nan 0.000 0.468 145 A N 1.631 124.551 122.820 0.166 0.000 2.486 145 A HA 0.862 5.181 4.320 -0.001 0.000 0.289 145 A C -1.574 176.201 177.584 0.319 0.000 1.176 145 A CA -0.982 51.126 52.037 0.117 0.000 0.757 145 A CB 2.111 21.261 19.000 0.250 0.000 1.337 145 A HN 0.889 nan 8.150 nan 0.000 0.423 146 K N 0.366 120.923 120.400 0.262 0.000 2.498 146 K HA 0.399 4.719 4.320 -0.001 0.000 0.254 146 K C -2.331 174.318 176.600 0.082 0.000 0.933 146 K CA -0.404 56.023 56.287 0.232 0.000 0.806 146 K CB 1.970 34.557 32.500 0.144 0.000 1.301 146 K HN 0.764 nan 8.250 nan 0.000 0.432 147 W N 5.667 126.753 121.300 -0.357 0.000 2.900 147 W HA 0.387 5.047 4.660 -0.000 0.000 0.336 147 W C -1.658 174.668 176.519 -0.321 0.000 1.064 147 W CA -0.595 56.394 57.345 -0.593 0.000 1.237 147 W CB 1.375 29.886 29.460 -1.583 0.000 1.391 147 W HN 0.651 nan 8.180 nan 0.000 0.468 148 R N 5.246 125.624 120.500 -0.202 0.000 2.338 148 R HA 0.620 4.959 4.340 -0.001 0.000 0.317 148 R C -1.254 175.010 176.300 -0.061 0.000 0.968 148 R CA -0.068 55.992 56.100 -0.067 0.000 0.849 148 R CB 0.998 31.248 30.300 -0.085 0.000 1.128 148 R HN 0.455 nan 8.270 nan 0.000 0.448 149 C N 3.857 123.202 119.300 0.075 0.000 2.391 149 C HA 0.618 5.078 4.460 -0.001 0.000 0.339 149 C C -0.508 174.500 174.990 0.031 0.000 1.205 149 C CA -0.537 58.529 59.018 0.080 0.000 1.937 149 C CB 1.572 29.390 27.740 0.131 0.000 2.341 149 C HN 0.563 nan 8.230 nan 0.000 0.516 150 V N 4.626 124.550 119.914 0.017 0.000 2.531 150 V HA 0.568 4.687 4.120 -0.001 0.000 0.301 150 V C -0.386 175.715 176.094 0.012 0.000 1.034 150 V CA -0.281 62.025 62.300 0.011 0.000 0.865 150 V CB 1.343 33.166 31.823 -0.000 0.000 0.995 150 V HN 0.691 nan 8.190 nan 0.000 0.424 151 L N 4.764 125.993 121.223 0.010 0.000 2.323 151 L HA 0.757 5.096 4.340 -0.001 0.000 0.265 151 L C -0.413 176.456 176.870 -0.001 0.000 1.012 151 L CA -0.819 54.023 54.840 0.004 0.000 0.820 151 L CB 2.469 44.528 42.059 -0.001 0.000 1.334 151 L HN 0.716 nan 8.230 nan 0.000 0.427 152 K N 1.201 121.597 120.400 -0.006 0.000 2.426 152 K HA 0.650 4.969 4.320 -0.001 0.000 0.251 152 K C -1.327 175.246 176.600 -0.046 0.000 0.941 152 K CA -0.710 55.568 56.287 -0.015 0.000 0.808 152 K CB 2.427 34.932 32.500 0.008 0.000 1.265 152 K HN 0.428 nan 8.250 nan 0.000 0.432 153 I N 2.255 122.758 120.570 -0.112 0.000 2.325 153 I HA 0.404 4.573 4.170 -0.001 0.000 0.291 153 I C 0.279 176.337 176.117 -0.098 0.000 1.019 153 I CA -0.079 61.102 61.300 -0.198 0.000 1.302 153 I CB 1.302 38.950 38.000 -0.587 0.000 1.401 153 I HN 0.949 nan 8.210 nan 0.000 0.485 154 G N 3.971 112.752 108.800 -0.032 0.000 2.721 154 G HA2 0.263 4.222 3.960 -0.001 0.000 0.296 154 G HA3 0.263 4.222 3.960 -0.001 0.000 0.296 154 G C 0.340 175.270 174.900 0.050 0.000 1.383 154 G CA -0.422 44.697 45.100 0.032 0.000 0.788 154 G HN 0.650 nan 8.290 nan 0.000 0.500 155 E N -0.912 119.349 120.200 0.102 0.000 2.130 155 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 155 E C 0.750 177.339 176.600 -0.018 0.000 0.998 155 E CA 1.936 58.396 56.400 0.101 0.000 0.806 155 E CB -0.128 29.721 29.700 0.249 0.000 0.738 155 E HN 0.501 nan 8.360 nan 0.000 0.459 156 H N -0.325 118.752 119.070 0.011 0.000 3.052 156 H HA 0.223 4.779 4.556 -0.001 0.000 0.257 156 H C -0.501 174.833 175.328 0.010 0.000 1.193 156 H CA 0.383 56.438 56.048 0.013 0.000 1.072 156 H CB 1.112 30.882 29.762 0.012 0.000 1.685 156 H HN 0.202 nan 8.280 nan 0.000 0.630 157 T N -2.013 112.599 114.554 0.098 0.000 2.908 157 T HA 0.543 4.892 4.350 -0.001 0.000 0.290 157 T C -3.034 171.675 174.700 0.013 0.000 1.034 157 T CA -2.645 59.486 62.100 0.052 0.000 1.010 157 T CB 2.818 71.710 68.868 0.041 0.000 1.068 157 T HN -0.234 nan 8.240 nan 0.000 0.481 158 P HA 0.265 nan 4.420 nan 0.000 0.276 158 P C 0.031 177.346 177.300 0.026 0.000 1.235 158 P CA -0.346 62.761 63.100 0.012 0.000 0.772 158 P CB 0.593 32.291 31.700 -0.003 0.000 0.871 159 S N 2.164 117.884 115.700 0.033 0.000 2.624 159 S HA 0.421 4.890 4.470 -0.001 0.000 0.263 159 S C 1.501 176.117 174.600 0.027 0.000 1.287 159 S CA -0.025 58.199 58.200 0.040 0.000 0.990 159 S CB 0.635 63.862 63.200 0.045 0.000 0.950 159 S HN 0.425 nan 8.310 nan 0.000 0.561 160 A N 0.729 123.566 122.820 0.028 0.000 1.908 160 A HA -0.059 4.260 4.320 -0.001 0.000 0.218 160 A C 2.042 179.636 177.584 0.018 0.000 1.181 160 A CA 1.705 53.755 52.037 0.021 0.000 0.627 160 A CB -1.084 17.930 19.000 0.023 0.000 0.818 160 A HN 0.966 nan 8.150 nan 0.000 0.445 161 L N -0.270 120.965 121.223 0.021 0.000 2.017 161 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 161 L C 2.652 179.533 176.870 0.018 0.000 1.073 161 L CA 2.325 57.176 54.840 0.019 0.000 0.745 161 L CB -0.911 41.160 42.059 0.021 0.000 0.894 161 L HN 0.327 nan 8.230 nan 0.000 0.432 162 A N -0.040 122.791 122.820 0.019 0.000 1.883 162 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 162 A C 2.288 179.879 177.584 0.011 0.000 1.186 162 A CA 2.313 54.360 52.037 0.017 0.000 0.624 162 A CB -0.979 18.032 19.000 0.018 0.000 0.822 162 A HN 0.549 nan 8.150 nan 0.000 0.444 163 I N -0.988 119.586 120.570 0.006 0.000 2.179 163 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 163 I C 2.760 178.874 176.117 -0.006 0.000 1.088 163 I CA 1.945 63.242 61.300 -0.004 0.000 1.357 163 I CB -0.352 37.642 38.000 -0.010 0.000 1.051 163 I HN 0.521 nan 8.210 nan 0.000 0.409 164 M N 0.910 120.510 119.600 0.001 0.000 2.065 164 M HA -0.284 4.196 4.480 -0.001 0.000 0.259 164 M C 2.279 178.581 176.300 0.003 0.000 1.069 164 M CA 2.256 57.558 55.300 0.002 0.000 1.110 164 M CB -0.204 32.402 32.600 0.010 0.000 1.328 164 M HN 0.119 nan 8.290 nan 0.000 0.405 165 E N 0.925 121.132 120.200 0.010 0.000 2.051 165 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 165 E C 1.544 178.151 176.600 0.012 0.000 0.991 165 E CA 2.162 58.571 56.400 0.016 0.000 0.799 165 E CB -0.548 29.168 29.700 0.026 0.000 0.748 165 E HN 0.597 nan 8.360 nan 0.000 0.449 166 N N 0.029 118.738 118.700 0.015 0.000 2.188 166 N HA -0.128 4.612 4.740 -0.001 0.000 0.184 166 N C 1.680 177.175 175.510 -0.026 0.000 1.018 166 N CA 1.400 54.463 53.050 0.022 0.000 0.858 166 N CB -0.267 38.238 38.487 0.029 0.000 0.989 166 N HN 0.326 nan 8.380 nan 0.000 0.426 167 A N 1.268 124.060 122.820 -0.046 0.000 1.933 167 A HA -0.163 4.156 4.320 -0.001 0.000 0.218 167 A C 2.112 179.619 177.584 -0.130 0.000 1.175 167 A CA 1.581 53.564 52.037 -0.090 0.000 0.628 167 A CB -0.703 18.254 19.000 -0.072 0.000 0.814 167 A HN 0.319 nan 8.150 nan 0.000 0.444 168 N N -0.438 118.207 118.700 -0.092 0.000 2.106 168 N HA -0.122 4.618 4.740 -0.001 0.000 0.188 168 N C 1.540 176.908 175.510 -0.237 0.000 1.029 168 N CA 1.536 54.512 53.050 -0.124 0.000 0.848 168 N CB -0.273 38.209 38.487 -0.007 0.000 1.007 168 N HN 0.145 nan 8.380 nan 0.000 0.423 169 V N 0.327 120.146 119.914 -0.158 0.000 2.626 169 V HA -0.057 4.063 4.120 -0.001 0.000 0.252 169 V C 1.957 177.785 176.094 -0.443 0.000 1.067 169 V CA 1.160 63.333 62.300 -0.212 0.000 1.081 169 V CB -0.357 31.454 31.823 -0.019 0.000 0.686 169 V HN 0.359 nan 8.190 nan 0.000 0.468 170 L N -0.074 120.932 121.223 -0.362 0.000 2.093 170 L HA -0.074 4.265 4.340 -0.001 0.000 0.208 170 L C 2.720 179.400 176.870 -0.317 0.000 1.085 170 L CA 1.537 56.149 54.840 -0.379 0.000 0.755 170 L CB -0.692 41.243 42.059 -0.206 0.000 0.904 170 L HN 0.426 nan 8.230 nan 0.000 0.435 171 A N -0.461 122.116 122.820 -0.404 0.000 1.930 171 A HA -0.149 4.171 4.320 -0.001 0.000 0.217 171 A C 2.347 179.605 177.584 -0.543 0.000 1.175 171 A CA 1.036 52.770 52.037 -0.506 0.000 0.627 171 A CB -0.311 18.233 19.000 -0.760 0.000 0.815 171 A HN 0.217 nan 8.150 nan 0.000 0.443 172 R N -1.332 118.830 120.500 -0.563 0.000 2.075 172 R HA -0.140 4.200 4.340 -0.001 0.000 0.232 172 R C 2.094 178.234 176.300 -0.266 0.000 1.126 172 R CA 1.751 57.656 56.100 -0.324 0.000 0.963 172 R CB -1.112 29.054 30.300 -0.224 0.000 0.858 172 R HN 0.794 nan 8.270 nan 0.000 0.435 173 Y N 1.044 121.021 120.300 -0.538 0.000 2.181 173 Y HA -0.146 4.404 4.550 -0.001 0.000 0.288 173 Y C 2.154 177.891 175.900 -0.272 0.000 1.146 173 Y CA 1.392 59.171 58.100 -0.534 0.000 1.164 173 Y CB -0.499 37.299 38.460 -1.104 0.000 0.982 173 Y HN 0.025 nan 8.280 nan 0.000 0.515 174 A N -0.382 122.044 122.820 -0.657 0.000 1.933 174 A HA -0.177 4.143 4.320 -0.001 0.000 0.218 174 A C 2.523 179.912 177.584 -0.326 0.000 1.175 174 A CA 1.875 53.552 52.037 -0.599 0.000 0.628 174 A CB -1.439 17.367 19.000 -0.323 0.000 0.814 174 A HN 0.562 nan 8.150 nan 0.000 0.444 175 S N -0.321 115.251 115.700 -0.212 0.000 2.356 175 S HA -0.125 4.345 4.470 -0.001 0.000 0.223 175 S C 1.919 176.472 174.600 -0.077 0.000 1.032 175 S CA 1.479 59.629 58.200 -0.083 0.000 1.005 175 S CB -0.512 62.683 63.200 -0.008 0.000 0.867 175 S HN 0.487 nan 8.310 nan 0.000 0.449 176 I N 0.942 121.452 120.570 -0.100 0.000 2.226 176 I HA -0.217 3.952 4.170 -0.001 0.000 0.245 176 I C 2.589 178.669 176.117 -0.061 0.000 1.100 176 I CA 0.903 62.171 61.300 -0.053 0.000 1.374 176 I CB -0.582 37.404 38.000 -0.023 0.000 1.057 176 I HN 0.423 nan 8.210 nan 0.000 0.413 177 C N 0.446 119.658 119.300 -0.147 0.000 2.413 177 C HA -0.189 4.270 4.460 -0.001 0.000 0.277 177 C C 2.844 177.801 174.990 -0.055 0.000 1.228 177 C CA 0.925 59.873 59.018 -0.117 0.000 1.731 177 C CB -1.123 26.456 27.740 -0.269 0.000 2.042 177 C HN 0.519 nan 8.230 nan 0.000 0.468 178 Q N -0.182 119.579 119.800 -0.064 0.000 2.226 178 Q HA -0.195 4.144 4.340 -0.001 0.000 0.204 178 Q C 2.157 178.160 176.000 0.005 0.000 0.975 178 Q CA 0.987 56.788 55.803 -0.005 0.000 0.866 178 Q CB -0.271 28.480 28.738 0.022 0.000 0.915 178 Q HN 0.675 nan 8.270 nan 0.000 0.440 179 Q N 0.294 120.092 119.800 -0.003 0.000 2.369 179 Q HA -0.045 4.295 4.340 -0.001 0.000 0.206 179 Q C 0.286 176.291 176.000 0.009 0.000 0.963 179 Q CA 0.917 56.722 55.803 0.004 0.000 0.894 179 Q CB 0.108 28.849 28.738 0.004 0.000 0.965 179 Q HN 0.409 nan 8.270 nan 0.000 0.475 180 N N -1.128 117.581 118.700 0.015 0.000 2.282 180 N HA 0.226 4.966 4.740 -0.001 0.000 0.240 180 N C 0.290 175.821 175.510 0.036 0.000 1.182 180 N CA 0.457 53.523 53.050 0.026 0.000 0.874 180 N CB 1.293 39.802 38.487 0.037 0.000 1.126 180 N HN 0.188 nan 8.380 nan 0.000 0.516 181 G N 0.608 109.427 108.800 0.033 0.000 2.168 181 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.257 181 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.257 181 G C -0.220 174.716 174.900 0.060 0.000 0.997 181 G CA -0.050 45.076 45.100 0.044 0.000 0.708 181 G HN 0.236 nan 8.290 nan 0.000 0.520 182 I N 0.877 121.480 120.570 0.056 0.000 2.354 182 I HA 0.348 4.517 4.170 -0.001 0.000 0.292 182 I C 0.786 176.942 176.117 0.065 0.000 0.989 182 I CA -1.149 60.194 61.300 0.073 0.000 1.188 182 I CB 1.570 39.613 38.000 0.071 0.000 1.342 182 I HN -0.144 nan 8.210 nan 0.000 0.457 183 V N 9.422 129.405 119.914 0.114 0.000 2.470 183 V HA 0.180 4.300 4.120 -0.001 0.000 0.276 183 V C -1.907 174.248 176.094 0.102 0.000 1.040 183 V CA -1.079 61.276 62.300 0.092 0.000 1.008 183 V CB 0.971 32.847 31.823 0.088 0.000 0.990 183 V HN 0.571 nan 8.190 nan 0.000 0.477 184 P HA 0.388 nan 4.420 nan 0.000 0.293 184 P C -0.672 176.696 177.300 0.114 0.000 1.300 184 P CA -0.350 62.737 63.100 -0.023 0.000 0.792 184 P CB 1.282 32.739 31.700 -0.406 0.000 0.925 185 I N 3.894 124.635 120.570 0.285 0.000 2.304 185 I HA 0.153 4.323 4.170 -0.001 0.000 0.291 185 I C 0.324 176.602 176.117 0.269 0.000 1.018 185 I CA -0.897 60.525 61.300 0.204 0.000 1.260 185 I CB 1.440 39.565 38.000 0.209 0.000 1.390 185 I HN 0.017 nan 8.210 nan 0.000 0.475 186 V N 6.886 126.890 119.914 0.150 0.000 2.389 186 V HA 0.117 4.236 4.120 -0.001 0.000 0.264 186 V C 0.411 176.533 176.094 0.047 0.000 1.049 186 V CA -0.299 62.072 62.300 0.119 0.000 0.932 186 V CB 0.955 32.768 31.823 -0.017 0.000 1.011 186 V HN 0.710 nan 8.190 nan 0.000 0.475 187 E N 8.486 128.730 120.200 0.072 0.000 2.121 187 E HA 0.350 4.699 4.350 -0.001 0.000 0.255 187 E C -2.574 174.054 176.600 0.046 0.000 0.906 187 E CA -1.953 54.477 56.400 0.050 0.000 0.745 187 E CB 1.673 31.411 29.700 0.063 0.000 1.155 187 E HN 0.451 nan 8.360 nan 0.000 0.424 188 P HA 0.185 nan 4.420 nan 0.000 0.220 188 P C -0.888 176.424 177.300 0.019 0.000 1.828 188 P CA -0.339 62.767 63.100 0.011 0.000 1.159 188 P CB 0.304 31.988 31.700 -0.027 0.000 1.758 189 E N 3.725 123.943 120.200 0.030 0.000 2.223 189 E HA 0.223 4.572 4.350 -0.001 0.000 0.282 189 E C -0.616 175.999 176.600 0.025 0.000 1.046 189 E CA -0.538 55.883 56.400 0.035 0.000 0.857 189 E CB 0.405 30.128 29.700 0.040 0.000 1.055 189 E HN 0.372 nan 8.360 nan 0.000 0.409 190 I N 6.599 127.183 120.570 0.024 0.000 2.307 190 I HA 0.145 4.314 4.170 -0.001 0.000 0.289 190 I C 0.157 176.284 176.117 0.017 0.000 1.021 190 I CA -0.621 60.685 61.300 0.010 0.000 1.224 190 I CB 0.695 38.695 38.000 0.000 0.000 1.376 190 I HN 0.492 nan 8.210 nan 0.000 0.470 191 L N 8.579 129.813 121.223 0.018 0.000 2.506 191 L HA 0.080 4.420 4.340 -0.001 0.000 0.281 191 L C -1.026 175.866 176.870 0.037 0.000 1.228 191 L CA -0.855 54.003 54.840 0.031 0.000 0.850 191 L CB 0.196 42.280 42.059 0.042 0.000 1.110 191 L HN 0.466 nan 8.230 nan 0.000 0.496 192 P HA 0.028 nan 4.420 nan 0.000 0.255 192 P C -0.361 176.929 177.300 -0.016 0.000 1.248 192 P CA -0.063 62.983 63.100 -0.090 0.000 0.807 192 P CB 0.089 31.531 31.700 -0.430 0.000 1.150 193 D N 0.887 121.353 120.400 0.110 0.000 2.493 193 D HA 0.384 5.024 4.640 -0.001 0.000 0.240 193 D C 1.237 177.681 176.300 0.240 0.000 1.142 193 D CA 1.647 55.752 54.000 0.175 0.000 0.872 193 D CB 0.018 40.904 40.800 0.143 0.000 1.173 193 D HN 0.245 nan 8.370 nan 0.000 0.467 194 G N 1.878 110.785 108.800 0.178 0.000 2.371 194 G HA2 0.065 4.025 3.960 -0.001 0.000 0.663 194 G HA3 0.065 4.025 3.960 -0.001 0.000 0.663 194 G C -0.662 174.269 174.900 0.052 0.000 1.311 194 G CA -0.305 44.915 45.100 0.201 0.000 0.985 194 G HN 0.523 nan 8.290 nan 0.000 0.566 195 D N -0.877 119.567 120.400 0.073 0.000 2.424 195 D HA 0.092 4.732 4.640 -0.001 0.000 0.220 195 D C 0.946 177.226 176.300 -0.035 0.000 1.150 195 D CA 0.164 54.155 54.000 -0.016 0.000 0.831 195 D CB -0.649 40.167 40.800 0.027 0.000 0.981 195 D HN 0.833 nan 8.370 nan 0.000 0.500 196 H N 0.359 119.444 119.070 0.025 0.000 2.757 196 H HA 0.273 4.829 4.556 -0.001 0.000 0.370 196 H C -0.018 175.325 175.328 0.025 0.000 1.172 196 H CA -0.086 55.974 56.048 0.020 0.000 1.426 196 H CB 0.544 30.313 29.762 0.012 0.000 1.438 196 H HN 0.075 nan 8.280 nan 0.000 0.612 197 D N 1.176 121.626 120.400 0.084 0.000 2.506 197 D HA 0.013 4.653 4.640 -0.001 0.000 0.272 197 D C 1.389 177.682 176.300 -0.012 0.000 1.214 197 D CA -0.882 53.151 54.000 0.054 0.000 1.067 197 D CB 0.815 41.704 40.800 0.148 0.000 1.117 197 D HN 0.427 nan 8.370 nan 0.000 0.578 198 L N -0.007 121.086 121.223 -0.217 0.000 2.012 198 L HA -0.116 4.224 4.340 -0.001 0.000 0.210 198 L C 2.060 178.869 176.870 -0.102 0.000 1.073 198 L CA 1.959 56.583 54.840 -0.360 0.000 0.748 198 L CB -0.736 40.752 42.059 -0.952 0.000 0.891 198 L HN 0.430 nan 8.230 nan 0.000 0.431 199 K N -1.012 119.361 120.400 -0.044 0.000 2.103 199 K HA -0.247 4.073 4.320 -0.001 0.000 0.207 199 K C 2.269 178.912 176.600 0.072 0.000 1.048 199 K CA 1.582 57.877 56.287 0.014 0.000 0.930 199 K CB -0.213 32.286 32.500 -0.002 0.000 0.716 199 K HN 0.165 nan 8.250 nan 0.000 0.444 200 R N 1.145 121.692 120.500 0.078 0.000 2.070 200 R HA -0.145 4.195 4.340 -0.001 0.000 0.233 200 R C 2.401 178.784 176.300 0.138 0.000 1.137 200 R CA 1.795 57.963 56.100 0.112 0.000 0.945 200 R CB -1.091 29.291 30.300 0.136 0.000 0.845 200 R HN 0.355 nan 8.270 nan 0.000 0.430 201 C N 0.453 119.844 119.300 0.152 0.000 2.413 201 C HA -0.095 4.365 4.460 -0.001 0.000 0.277 201 C C 2.677 177.717 174.990 0.084 0.000 1.265 201 C CA 1.441 60.524 59.018 0.109 0.000 1.752 201 C CB -0.990 26.829 27.740 0.131 0.000 1.998 201 C HN 0.670 nan 8.230 nan 0.000 0.489 202 Q N -1.483 118.374 119.800 0.096 0.000 2.084 202 Q HA -0.235 4.104 4.340 -0.001 0.000 0.202 202 Q C 2.088 178.164 176.000 0.126 0.000 0.978 202 Q CA 2.101 57.969 55.803 0.108 0.000 0.844 202 Q CB -0.486 28.330 28.738 0.131 0.000 0.898 202 Q HN 0.868 nan 8.270 nan 0.000 0.426 203 Y N 0.330 120.647 120.300 0.028 0.000 2.114 203 Y HA -0.248 4.302 4.550 -0.001 0.000 0.284 203 Y C 2.036 177.944 175.900 0.013 0.000 1.143 203 Y CA 1.744 59.858 58.100 0.023 0.000 1.135 203 Y CB -0.399 38.069 38.460 0.013 0.000 0.980 203 Y HN -0.062 nan 8.280 nan 0.000 0.499 204 V N -0.614 119.328 119.914 0.046 0.000 2.407 204 V HA -0.314 3.805 4.120 -0.001 0.000 0.248 204 V C 2.263 178.313 176.094 -0.073 0.000 1.055 204 V CA 2.366 64.634 62.300 -0.053 0.000 1.049 204 V CB -1.135 30.684 31.823 -0.006 0.000 0.662 204 V HN 0.475 nan 8.190 nan 0.000 0.455 205 T N -0.439 114.100 114.554 -0.024 0.000 2.746 205 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 205 T C 1.827 176.511 174.700 -0.027 0.000 1.039 205 T CA 1.704 63.799 62.100 -0.009 0.000 1.142 205 T CB -0.220 68.666 68.868 0.029 0.000 0.866 205 T HN 0.588 nan 8.240 nan 0.000 0.444 206 E N 0.552 120.723 120.200 -0.048 0.000 2.051 206 E HA -0.140 4.209 4.350 -0.001 0.000 0.192 206 E C 2.424 178.965 176.600 -0.098 0.000 0.991 206 E CA 0.837 57.203 56.400 -0.057 0.000 0.799 206 E CB 0.037 29.699 29.700 -0.064 0.000 0.748 206 E HN 0.212 nan 8.360 nan 0.000 0.449 207 K N 0.443 120.726 120.400 -0.195 0.000 2.057 207 K HA -0.081 4.239 4.320 -0.001 0.000 0.206 207 K C 2.235 178.781 176.600 -0.090 0.000 1.050 207 K CA 0.657 56.836 56.287 -0.180 0.000 0.935 207 K CB -0.701 31.633 32.500 -0.277 0.000 0.715 207 K HN 0.059 nan 8.250 nan 0.000 0.439 208 V N 2.047 121.917 119.914 -0.074 0.000 2.295 208 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 208 V C 2.449 178.524 176.094 -0.031 0.000 1.049 208 V CA 1.465 63.738 62.300 -0.045 0.000 1.024 208 V CB -0.441 31.361 31.823 -0.035 0.000 0.648 208 V HN 0.188 nan 8.190 nan 0.000 0.447 209 L N -0.088 121.132 121.223 -0.005 0.000 2.093 209 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 209 L C 2.719 179.658 176.870 0.115 0.000 1.085 209 L CA 1.436 56.308 54.840 0.054 0.000 0.755 209 L CB -0.827 41.290 42.059 0.096 0.000 0.904 209 L HN 0.369 nan 8.230 nan 0.000 0.435 210 A N 0.184 123.044 122.820 0.066 0.000 1.933 210 A HA -0.152 4.168 4.320 -0.001 0.000 0.218 210 A C 2.532 180.147 177.584 0.053 0.000 1.175 210 A CA 1.711 53.793 52.037 0.075 0.000 0.628 210 A CB -0.565 18.448 19.000 0.022 0.000 0.814 210 A HN 0.400 nan 8.150 nan 0.000 0.444 211 A N -0.663 122.160 122.820 0.006 0.000 1.898 211 A HA 0.058 4.378 4.320 -0.001 0.000 0.216 211 A C 2.222 179.779 177.584 -0.044 0.000 1.181 211 A CA 1.601 53.629 52.037 -0.014 0.000 0.620 211 A CB -0.856 18.128 19.000 -0.026 0.000 0.819 211 A HN 0.343 nan 8.150 nan 0.000 0.442 212 V N -1.390 118.468 119.914 -0.093 0.000 2.295 212 V HA -0.285 3.835 4.120 -0.001 0.000 0.246 212 V C 2.371 178.275 176.094 -0.316 0.000 1.049 212 V CA 2.066 64.227 62.300 -0.233 0.000 1.024 212 V CB -0.991 30.627 31.823 -0.342 0.000 0.648 212 V HN 0.668 nan 8.190 nan 0.000 0.447 213 Y N 0.172 120.453 120.300 -0.032 0.000 2.373 213 Y HA -0.132 4.418 4.550 -0.001 0.000 0.293 213 Y C 2.376 178.270 175.900 -0.009 0.000 1.129 213 Y CA 1.564 59.650 58.100 -0.023 0.000 1.226 213 Y CB -0.317 38.130 38.460 -0.022 0.000 1.000 213 Y HN 0.174 nan 8.280 nan 0.000 0.549 214 K N 0.751 121.205 120.400 0.090 0.000 2.062 214 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 214 K C 2.146 178.768 176.600 0.036 0.000 1.051 214 K CA 1.334 57.658 56.287 0.061 0.000 0.941 214 K CB -0.565 31.960 32.500 0.041 0.000 0.719 214 K HN 0.135 nan 8.250 nan 0.000 0.440 215 A N 0.804 123.629 122.820 0.008 0.000 1.902 215 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 215 A C 2.216 179.828 177.584 0.047 0.000 1.181 215 A CA 1.518 53.575 52.037 0.033 0.000 0.623 215 A CB -0.697 18.280 19.000 -0.039 0.000 0.818 215 A HN 0.315 nan 8.150 nan 0.000 0.443 216 L N -0.614 120.586 121.223 -0.038 0.000 2.083 216 L HA -0.167 4.173 4.340 -0.001 0.000 0.209 216 L C 2.930 179.827 176.870 0.044 0.000 1.083 216 L CA 1.553 56.377 54.840 -0.027 0.000 0.752 216 L CB -0.484 41.535 42.059 -0.067 0.000 0.899 216 L HN 0.533 nan 8.230 nan 0.000 0.433 217 S N -0.219 115.516 115.700 0.059 0.000 2.368 217 S HA -0.195 4.275 4.470 -0.001 0.000 0.224 217 S C 1.606 176.185 174.600 -0.035 0.000 1.029 217 S CA 1.523 59.757 58.200 0.055 0.000 0.988 217 S CB -0.186 63.056 63.200 0.071 0.000 0.838 217 S HN 0.387 nan 8.310 nan 0.000 0.462 218 D N 0.396 120.762 120.400 -0.056 0.000 2.218 218 D HA -0.056 4.583 4.640 -0.001 0.000 0.204 218 D C 1.299 177.299 176.300 -0.500 0.000 0.976 218 D CA 1.024 54.905 54.000 -0.198 0.000 0.853 218 D CB -0.373 40.361 40.800 -0.110 0.000 0.939 218 D HN 0.610 nan 8.370 nan 0.000 0.481 219 H N -0.241 118.623 119.070 -0.343 0.000 2.529 219 H HA 0.047 4.603 4.556 -0.001 0.000 0.277 219 H C -0.041 175.122 175.328 -0.274 0.000 1.004 219 H CA 0.123 55.969 56.048 -0.338 0.000 1.167 219 H CB 0.238 29.904 29.762 -0.160 0.000 1.445 219 H HN 0.263 nan 8.280 nan 0.000 0.554 220 H N -0.545 118.584 119.070 0.098 0.000 2.819 220 H HA -0.147 4.408 4.556 -0.001 0.000 0.315 220 H C 0.130 175.516 175.328 0.096 0.000 1.242 220 H CA 0.305 56.403 56.048 0.082 0.000 1.157 220 H CB -2.178 27.620 29.762 0.060 0.000 1.451 220 H HN 0.277 nan 8.280 nan 0.000 0.430 221 I N 0.835 121.498 120.570 0.154 0.000 2.441 221 I HA -0.039 4.131 4.170 -0.001 0.000 0.287 221 I C 1.150 177.377 176.117 0.184 0.000 1.049 221 I CA -0.463 60.914 61.300 0.128 0.000 1.381 221 I CB -0.024 38.004 38.000 0.047 0.000 1.409 221 I HN 0.155 nan 8.210 nan 0.000 0.523 222 Y N 6.888 127.215 120.300 0.045 0.000 2.613 222 Y HA 0.195 4.744 4.550 -0.001 0.000 0.354 222 Y C 0.885 176.810 175.900 0.042 0.000 1.063 222 Y CA -0.171 57.956 58.100 0.045 0.000 1.384 222 Y CB 0.375 38.855 38.460 0.033 0.000 1.199 222 Y HN 0.512 nan 8.280 nan 0.000 0.517 223 L N 3.156 124.302 121.223 -0.129 0.000 2.079 223 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 223 L C 1.619 178.289 176.870 -0.334 0.000 1.081 223 L CA 1.573 56.324 54.840 -0.149 0.000 0.752 223 L CB -0.205 41.836 42.059 -0.030 0.000 0.896 223 L HN 0.514 nan 8.230 nan 0.000 0.433 224 E N 0.147 119.951 120.200 -0.661 0.000 2.333 224 E HA -0.109 4.240 4.350 -0.001 0.000 0.198 224 E C 1.640 177.932 176.600 -0.514 0.000 1.007 224 E CA 0.933 56.988 56.400 -0.576 0.000 0.845 224 E CB -0.185 29.171 29.700 -0.573 0.000 0.766 224 E HN 0.435 nan 8.360 nan 0.000 0.507 225 G N 0.508 108.955 108.800 -0.589 0.000 3.820 225 G HA2 0.147 4.107 3.960 -0.001 0.000 0.293 225 G HA3 0.147 4.107 3.960 -0.001 0.000 0.293 225 G C -0.012 174.841 174.900 -0.077 0.000 1.152 225 G CA 0.215 45.236 45.100 -0.132 0.000 0.921 225 G HN 0.216 nan 8.290 nan 0.000 0.544 226 T N -2.344 112.132 114.554 -0.131 0.000 2.838 226 T HA 0.779 5.128 4.350 -0.001 0.000 0.292 226 T C -0.946 173.688 174.700 -0.110 0.000 1.113 226 T CA -0.843 61.206 62.100 -0.085 0.000 1.008 226 T CB 2.241 71.076 68.868 -0.055 0.000 1.259 226 T HN -0.032 nan 8.240 nan 0.000 0.520 227 L N 0.691 121.862 121.223 -0.087 0.000 2.409 227 L HA 0.685 5.024 4.340 -0.001 0.000 0.262 227 L C -1.451 175.364 176.870 -0.092 0.000 0.992 227 L CA -1.266 53.500 54.840 -0.124 0.000 0.817 227 L CB 2.286 44.248 42.059 -0.161 0.000 1.350 227 L HN 0.640 nan 8.230 nan 0.000 0.411 228 L N 2.571 123.710 121.223 -0.141 0.000 2.307 228 L HA 0.463 4.803 4.340 -0.001 0.000 0.284 228 L C -0.414 176.349 176.870 -0.179 0.000 1.023 228 L CA -0.039 54.722 54.840 -0.132 0.000 0.810 228 L CB 1.271 43.247 42.059 -0.139 0.000 1.231 228 L HN 0.553 nan 8.230 nan 0.000 0.423 229 K N 7.064 127.402 120.400 -0.104 0.000 2.562 229 K HA 0.525 4.845 4.320 -0.001 0.000 0.206 229 K C -2.780 173.804 176.600 -0.027 0.000 1.033 229 K CA -1.524 54.718 56.287 -0.075 0.000 1.029 229 K CB 0.922 33.423 32.500 0.002 0.000 1.393 229 K HN 0.414 nan 8.250 nan 0.000 0.539 230 P HA 0.186 nan 4.420 nan 0.000 0.287 230 P C -1.171 176.247 177.300 0.196 0.000 1.292 230 P CA -0.744 62.386 63.100 0.050 0.000 0.879 230 P CB 1.018 32.728 31.700 0.016 0.000 1.214 231 N N 1.102 119.902 118.700 0.166 0.000 2.482 231 N HA 0.127 4.866 4.740 -0.001 0.000 0.260 231 N C 0.242 175.889 175.510 0.228 0.000 1.236 231 N CA -0.169 52.986 53.050 0.174 0.000 0.938 231 N CB 0.367 38.908 38.487 0.090 0.000 1.128 231 N HN 0.401 nan 8.380 nan 0.000 0.448 232 M N 0.425 120.104 119.600 0.133 0.000 2.163 232 M HA 0.126 4.606 4.480 -0.001 0.000 0.305 232 M C -0.090 176.212 176.300 0.003 0.000 1.166 232 M CA -0.631 54.647 55.300 -0.036 0.000 1.132 232 M CB 0.893 33.353 32.600 -0.234 0.000 1.413 232 M HN 0.229 nan 8.290 nan 0.000 0.478 233 V N 1.602 121.506 119.914 -0.016 0.000 2.368 233 V HA 0.340 4.459 4.120 -0.001 0.000 0.266 233 V C 0.242 176.305 176.094 -0.052 0.000 1.045 233 V CA -0.193 62.106 62.300 -0.002 0.000 0.899 233 V CB 0.258 32.098 31.823 0.029 0.000 1.006 233 V HN 0.996 nan 8.190 nan 0.000 0.470 234 T N 4.146 118.662 114.554 -0.064 0.000 2.865 234 T HA 0.675 5.024 4.350 -0.001 0.000 0.294 234 T C -3.080 171.528 174.700 -0.154 0.000 1.119 234 T CA -2.086 59.939 62.100 -0.125 0.000 1.007 234 T CB 2.647 71.452 68.868 -0.104 0.000 1.225 234 T HN 0.361 nan 8.240 nan 0.000 0.515 235 P HA 0.351 nan 4.420 nan 0.000 0.274 235 P C 0.528 177.625 177.300 -0.337 0.000 1.246 235 P CA -0.078 62.873 63.100 -0.248 0.000 0.795 235 P CB 0.251 31.867 31.700 -0.139 0.000 1.006 236 G N 0.293 108.673 108.800 -0.700 0.000 2.614 236 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.239 236 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.239 236 G C 1.014 175.745 174.900 -0.282 0.000 1.240 236 G CA -0.101 44.540 45.100 -0.766 0.000 0.842 236 G HN 0.567 nan 8.290 nan 0.000 0.584 237 H N 1.548 120.551 119.070 -0.112 0.000 2.387 237 H HA -0.132 4.424 4.556 -0.001 0.000 0.299 237 H C 2.551 177.851 175.328 -0.046 0.000 1.099 237 H CA 1.632 57.650 56.048 -0.051 0.000 1.315 237 H CB -0.087 29.665 29.762 -0.016 0.000 1.380 237 H HN 0.496 nan 8.280 nan 0.000 0.513 238 A N 0.062 122.924 122.820 0.070 0.000 2.337 238 A HA 0.096 4.416 4.320 -0.001 0.000 0.227 238 A C 0.932 178.518 177.584 0.003 0.000 1.259 238 A CA -0.240 51.818 52.037 0.036 0.000 0.870 238 A CB -0.528 18.496 19.000 0.040 0.000 0.927 238 A HN 0.369 nan 8.150 nan 0.000 0.497 239 C N 1.601 120.885 119.300 -0.026 0.000 2.629 239 C HA 0.340 4.800 4.460 -0.001 0.000 0.410 239 C C 2.227 177.226 174.990 0.015 0.000 1.339 239 C CA 0.653 59.662 59.018 -0.016 0.000 1.810 239 C CB -0.442 27.278 27.740 -0.033 0.000 2.549 239 C HN 0.668 nan 8.230 nan 0.000 0.589 240 T N 1.948 116.508 114.554 0.010 0.000 3.067 240 T HA -0.030 4.319 4.350 -0.001 0.000 0.261 240 T C 0.702 175.390 174.700 -0.021 0.000 1.110 240 T CA 0.594 62.693 62.100 -0.002 0.000 1.113 240 T CB -0.131 68.733 68.868 -0.007 0.000 0.917 240 T HN 0.860 nan 8.240 nan 0.000 0.499 241 Q N 1.489 121.278 119.800 -0.019 0.000 2.314 241 Q HA 0.266 4.606 4.340 -0.001 0.000 0.258 241 Q C -0.891 175.016 176.000 -0.155 0.000 0.954 241 Q CA -0.378 55.354 55.803 -0.117 0.000 0.890 241 Q CB 0.596 29.246 28.738 -0.147 0.000 1.210 241 Q HN 0.364 nan 8.270 nan 0.000 0.410 242 K N 2.861 123.098 120.400 -0.273 0.000 2.123 242 K HA 0.387 4.707 4.320 -0.001 0.000 0.259 242 K C -1.365 174.981 176.600 -0.422 0.000 0.960 242 K CA -0.461 55.707 56.287 -0.199 0.000 0.872 242 K CB 1.134 33.564 32.500 -0.116 0.000 1.079 242 K HN 0.455 nan 8.250 nan 0.000 0.440 243 Y N -0.517 119.748 120.300 -0.059 0.000 2.576 243 Y HA 0.227 4.777 4.550 -0.001 0.000 0.346 243 Y C 0.380 176.217 175.900 -0.105 0.000 1.018 243 Y CA -0.995 57.073 58.100 -0.054 0.000 1.050 243 Y CB 1.981 40.422 38.460 -0.032 0.000 1.280 243 Y HN 0.642 nan 8.280 nan 0.000 0.474 244 S N -1.342 114.410 115.700 0.086 0.000 2.672 244 S HA 0.237 4.707 4.470 -0.001 0.000 0.276 244 S C 0.217 174.793 174.600 -0.040 0.000 1.207 244 S CA -0.478 57.705 58.200 -0.028 0.000 1.002 244 S CB 0.719 63.946 63.200 0.046 0.000 0.998 244 S HN 0.796 nan 8.310 nan 0.000 0.542 245 H N 0.486 119.601 119.070 0.074 0.000 2.421 245 H HA -0.007 4.549 4.556 -0.001 0.000 0.298 245 H C 1.636 176.991 175.328 0.046 0.000 1.087 245 H CA 1.855 57.934 56.048 0.052 0.000 1.330 245 H CB -0.088 29.698 29.762 0.040 0.000 1.388 245 H HN 0.652 nan 8.280 nan 0.000 0.526 246 E N 0.676 120.971 120.200 0.158 0.000 2.110 246 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 246 E C 1.905 178.559 176.600 0.090 0.000 0.988 246 E CA 0.978 57.439 56.400 0.102 0.000 0.804 246 E CB 0.019 29.772 29.700 0.088 0.000 0.745 246 E HN 0.571 nan 8.360 nan 0.000 0.458 247 E N -0.061 120.225 120.200 0.144 0.000 2.072 247 E HA -0.088 4.262 4.350 -0.001 0.000 0.190 247 E C 2.044 178.746 176.600 0.170 0.000 0.982 247 E CA 0.646 57.190 56.400 0.239 0.000 0.803 247 E CB -0.068 29.831 29.700 0.332 0.000 0.755 247 E HN 0.250 nan 8.360 nan 0.000 0.453 248 I N 1.035 121.658 120.570 0.088 0.000 2.226 248 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 248 I C 2.505 178.624 176.117 0.004 0.000 1.100 248 I CA 0.908 62.219 61.300 0.019 0.000 1.374 248 I CB -0.252 37.751 38.000 0.005 0.000 1.057 248 I HN 0.094 nan 8.210 nan 0.000 0.413 249 A N 0.254 123.081 122.820 0.012 0.000 1.902 249 A HA -0.260 4.060 4.320 -0.001 0.000 0.217 249 A C 2.256 179.808 177.584 -0.053 0.000 1.181 249 A CA 1.826 53.853 52.037 -0.016 0.000 0.623 249 A CB -0.544 18.462 19.000 0.011 0.000 0.818 249 A HN 0.372 nan 8.150 nan 0.000 0.443 250 M N 0.317 119.841 119.600 -0.126 0.000 2.086 250 M HA 0.001 4.480 4.480 -0.001 0.000 0.261 250 M C 2.169 178.265 176.300 -0.339 0.000 1.067 250 M CA 1.789 56.874 55.300 -0.358 0.000 1.116 250 M CB -0.756 31.391 32.600 -0.756 0.000 1.348 250 M HN 0.358 nan 8.290 nan 0.000 0.407 251 A N -1.217 121.531 122.820 -0.120 0.000 1.902 251 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 251 A C 2.202 179.831 177.584 0.074 0.000 1.181 251 A CA 2.340 54.462 52.037 0.141 0.000 0.623 251 A CB -1.418 17.727 19.000 0.240 0.000 0.818 251 A HN 0.581 nan 8.150 nan 0.000 0.443 252 T N -0.356 114.219 114.554 0.034 0.000 2.674 252 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 252 T C 1.896 176.663 174.700 0.111 0.000 1.039 252 T CA 1.674 63.808 62.100 0.057 0.000 1.150 252 T CB -0.491 68.364 68.868 -0.022 0.000 0.864 252 T HN 0.146 nan 8.240 nan 0.000 0.427 253 V N 1.580 121.553 119.914 0.098 0.000 2.407 253 V HA -0.183 3.937 4.120 -0.001 0.000 0.248 253 V C 2.784 178.966 176.094 0.146 0.000 1.055 253 V CA 1.951 64.349 62.300 0.163 0.000 1.049 253 V CB -1.167 30.730 31.823 0.124 0.000 0.662 253 V HN 0.542 nan 8.190 nan 0.000 0.455 254 T N 0.452 115.045 114.554 0.065 0.000 2.708 254 T HA -0.170 4.180 4.350 -0.001 0.000 0.266 254 T C 2.098 176.864 174.700 0.110 0.000 1.037 254 T CA 1.706 63.849 62.100 0.072 0.000 1.146 254 T CB -0.450 68.446 68.868 0.047 0.000 0.865 254 T HN 0.574 nan 8.240 nan 0.000 0.435 255 A N 1.256 124.141 122.820 0.108 0.000 1.883 255 A HA -0.023 4.297 4.320 -0.001 0.000 0.217 255 A C 2.320 179.955 177.584 0.084 0.000 1.186 255 A CA 1.311 53.405 52.037 0.094 0.000 0.624 255 A CB -0.900 18.151 19.000 0.086 0.000 0.822 255 A HN 0.484 nan 8.150 nan 0.000 0.444 256 L N -1.321 119.956 121.223 0.090 0.000 2.046 256 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 256 L C 2.804 179.791 176.870 0.195 0.000 1.077 256 L CA 1.459 56.304 54.840 0.009 0.000 0.747 256 L CB -0.470 41.502 42.059 -0.144 0.000 0.896 256 L HN 0.338 nan 8.230 nan 0.000 0.432 257 R N -0.100 120.605 120.500 0.342 0.000 2.148 257 R HA -0.092 4.247 4.340 -0.001 0.000 0.227 257 R C 2.105 178.513 176.300 0.181 0.000 1.103 257 R CA 0.913 57.216 56.100 0.337 0.000 0.983 257 R CB -0.114 30.306 30.300 0.200 0.000 0.874 257 R HN 0.343 nan 8.270 nan 0.000 0.451 258 R N -0.603 119.973 120.500 0.126 0.000 2.310 258 R HA 0.028 4.368 4.340 -0.001 0.000 0.202 258 R C 1.173 177.507 176.300 0.057 0.000 0.933 258 R CA 1.320 57.468 56.100 0.080 0.000 1.054 258 R CB 0.539 30.882 30.300 0.072 0.000 0.985 258 R HN 0.297 nan 8.270 nan 0.000 0.489 259 T N -5.070 109.514 114.554 0.050 0.000 3.100 259 T HA 0.153 4.503 4.350 -0.001 0.000 0.255 259 T C 0.359 174.991 174.700 -0.113 0.000 0.893 259 T CA -0.294 61.814 62.100 0.012 0.000 0.882 259 T CB 0.364 69.261 68.868 0.047 0.000 1.266 259 T HN -0.169 nan 8.240 nan 0.000 0.528 260 V N 4.351 124.175 119.914 -0.150 0.000 2.334 260 V HA 0.419 4.539 4.120 -0.001 0.000 0.267 260 V C -2.549 173.475 176.094 -0.117 0.000 1.040 260 V CA -2.066 59.973 62.300 -0.435 0.000 0.866 260 V CB 0.624 32.088 31.823 -0.599 0.000 1.019 260 V HN 0.223 nan 8.190 nan 0.000 0.468 261 P HA 0.073 nan 4.420 nan 0.000 0.265 261 P C -1.728 175.658 177.300 0.142 0.000 1.187 261 P CA -0.998 62.054 63.100 -0.079 0.000 0.766 261 P CB 0.193 31.794 31.700 -0.166 0.000 0.820 262 P HA -0.183 nan 4.420 nan 0.000 0.223 262 P C 0.919 178.261 177.300 0.070 0.000 1.144 262 P CA 1.268 64.381 63.100 0.022 0.000 0.783 262 P CB -0.234 31.389 31.700 -0.128 0.000 0.771 263 A N 0.096 122.938 122.820 0.038 0.000 2.067 263 A HA -0.009 4.310 4.320 -0.001 0.000 0.219 263 A C 1.277 178.858 177.584 -0.006 0.000 1.158 263 A CA 0.506 52.544 52.037 0.002 0.000 0.661 263 A CB -1.162 17.823 19.000 -0.024 0.000 0.801 263 A HN 0.085 nan 8.150 nan 0.000 0.452 264 V N 1.444 121.384 119.914 0.044 0.000 2.493 264 V HA -0.023 4.097 4.120 -0.001 0.000 0.292 264 V C 1.670 177.778 176.094 0.023 0.000 1.016 264 V CA 0.904 63.202 62.300 -0.003 0.000 1.097 264 V CB 0.402 32.177 31.823 -0.080 0.000 0.947 264 V HN 0.562 nan 8.190 nan 0.000 0.479 265 T N 3.800 118.283 114.554 -0.120 0.000 2.746 265 T HA 0.056 4.406 4.350 -0.001 0.000 0.267 265 T C 0.772 175.387 174.700 -0.142 0.000 1.039 265 T CA 1.510 63.475 62.100 -0.226 0.000 1.142 265 T CB -0.034 68.543 68.868 -0.484 0.000 0.866 265 T HN 0.965 nan 8.240 nan 0.000 0.444 266 G N -0.608 108.106 108.800 -0.143 0.000 2.673 266 G HA2 0.515 4.474 3.960 -0.001 0.000 0.292 266 G HA3 0.515 4.474 3.960 -0.001 0.000 0.292 266 G C -2.033 172.726 174.900 -0.235 0.000 1.450 266 G CA -0.634 44.384 45.100 -0.137 0.000 0.837 266 G HN 0.077 nan 8.290 nan 0.000 0.505 267 V N 1.254 120.994 119.914 -0.291 0.000 2.378 267 V HA 0.627 4.747 4.120 -0.001 0.000 0.288 267 V C 0.099 175.884 176.094 -0.515 0.000 1.016 267 V CA -0.456 61.550 62.300 -0.491 0.000 0.840 267 V CB 1.479 32.882 31.823 -0.700 0.000 0.994 267 V HN 1.066 nan 8.190 nan 0.000 0.431 268 T N 1.944 116.233 114.554 -0.441 0.000 2.963 268 T HA 0.597 4.947 4.350 -0.001 0.000 0.343 268 T C -0.475 174.105 174.700 -0.200 0.000 1.146 268 T CA -0.405 61.512 62.100 -0.305 0.000 1.016 268 T CB -0.159 68.571 68.868 -0.230 0.000 1.046 268 T HN 0.123 nan 8.240 nan 0.000 0.496 269 F N 3.295 123.275 119.950 0.051 0.000 2.563 269 F HA 0.377 4.903 4.527 -0.001 0.000 0.363 269 F C 0.823 176.803 175.800 0.300 0.000 1.123 269 F CA -1.213 56.882 58.000 0.158 0.000 1.307 269 F CB 0.248 39.376 39.000 0.214 0.000 1.115 269 F HN 0.545 nan 8.300 nan 0.000 0.592 270 L N 0.245 121.730 121.223 0.436 0.000 2.421 270 L HA 0.514 4.854 4.340 -0.001 0.000 0.263 270 L C 0.884 177.913 176.870 0.265 0.000 1.122 270 L CA -0.252 54.792 54.840 0.340 0.000 0.804 270 L CB 0.757 42.932 42.059 0.194 0.000 1.150 270 L HN 0.603 nan 8.230 nan 0.000 0.457 271 S N -0.519 115.211 115.700 0.050 0.000 2.478 271 S HA 0.162 4.632 4.470 -0.001 0.000 0.222 271 S C 1.457 176.012 174.600 -0.076 0.000 1.008 271 S CA 0.140 58.194 58.200 -0.243 0.000 0.928 271 S CB -0.861 62.001 63.200 -0.563 0.000 0.781 271 S HN 1.595 nan 8.310 nan 0.000 0.518 272 G N 1.345 110.149 108.800 0.006 0.000 2.379 272 G HA2 0.054 4.014 3.960 -0.001 0.000 0.297 272 G HA3 0.054 4.014 3.960 -0.001 0.000 0.297 272 G C 1.055 175.995 174.900 0.066 0.000 1.004 272 G CA 0.564 45.687 45.100 0.038 0.000 0.921 272 G HN 1.799 nan 8.290 nan 0.000 0.511 273 G N -2.108 106.717 108.800 0.042 0.000 2.213 273 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.236 273 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.236 273 G C 0.476 175.409 174.900 0.055 0.000 0.991 273 G CA 0.737 45.881 45.100 0.073 0.000 0.629 273 G HN 1.082 nan 8.290 nan 0.000 0.517 274 Q N 1.327 121.142 119.800 0.024 0.000 2.432 274 Q HA 0.466 4.806 4.340 -0.001 0.000 0.264 274 Q C 1.156 177.132 176.000 -0.041 0.000 1.035 274 Q CA 0.488 56.293 55.803 0.004 0.000 0.908 274 Q CB 0.715 29.426 28.738 -0.046 0.000 1.280 274 Q HN 0.723 nan 8.270 nan 0.000 0.455 275 S N 0.501 116.189 115.700 -0.019 0.000 2.608 275 S HA 0.034 4.503 4.470 -0.001 0.000 0.261 275 S C 0.693 175.260 174.600 -0.055 0.000 1.314 275 S CA -0.555 57.630 58.200 -0.025 0.000 0.992 275 S CB 0.876 64.077 63.200 0.003 0.000 0.935 275 S HN 0.664 nan 8.310 nan 0.000 0.564 276 E N 0.525 120.699 120.200 -0.043 0.000 2.070 276 E HA -0.232 4.117 4.350 -0.001 0.000 0.197 276 E C 1.877 178.446 176.600 -0.052 0.000 1.004 276 E CA 1.645 58.011 56.400 -0.056 0.000 0.805 276 E CB -0.198 29.491 29.700 -0.017 0.000 0.744 276 E HN 0.812 nan 8.360 nan 0.000 0.451 277 E N 1.029 121.225 120.200 -0.006 0.000 2.047 277 E HA -0.224 4.126 4.350 -0.001 0.000 0.191 277 E C 1.877 178.491 176.600 0.023 0.000 0.987 277 E CA 1.521 57.940 56.400 0.032 0.000 0.799 277 E CB -0.060 29.677 29.700 0.061 0.000 0.752 277 E HN 0.154 nan 8.360 nan 0.000 0.449 278 E N 0.077 120.292 120.200 0.025 0.000 2.058 278 E HA -0.180 4.169 4.350 -0.001 0.000 0.194 278 E C 1.877 178.481 176.600 0.007 0.000 0.997 278 E CA 1.768 58.199 56.400 0.051 0.000 0.801 278 E CB -0.584 29.162 29.700 0.077 0.000 0.746 278 E HN 0.282 nan 8.360 nan 0.000 0.450 279 A N -0.083 122.702 122.820 -0.059 0.000 1.940 279 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 279 A C 2.430 180.023 177.584 0.015 0.000 1.176 279 A CA 2.091 54.061 52.037 -0.113 0.000 0.631 279 A CB -0.734 18.016 19.000 -0.416 0.000 0.814 279 A HN 0.326 nan 8.150 nan 0.000 0.446 280 S N -0.329 115.351 115.700 -0.034 0.000 2.357 280 S HA -0.032 4.438 4.470 -0.001 0.000 0.221 280 S C 1.815 176.399 174.600 -0.027 0.000 1.031 280 S CA 1.258 59.384 58.200 -0.123 0.000 0.982 280 S CB -0.450 62.482 63.200 -0.447 0.000 0.853 280 S HN 0.540 nan 8.310 nan 0.000 0.458 281 I N 2.336 122.920 120.570 0.023 0.000 2.208 281 I HA -0.213 3.956 4.170 -0.001 0.000 0.245 281 I C 2.091 178.166 176.117 -0.070 0.000 1.097 281 I CA 0.923 62.205 61.300 -0.030 0.000 1.363 281 I CB -0.425 37.398 38.000 -0.295 0.000 1.051 281 I HN 0.247 nan 8.210 nan 0.000 0.413 282 N N 0.667 119.354 118.700 -0.023 0.000 2.142 282 N HA -0.141 4.599 4.740 -0.001 0.000 0.186 282 N C 1.823 177.327 175.510 -0.009 0.000 1.023 282 N CA 1.034 54.098 53.050 0.023 0.000 0.852 282 N CB -0.379 38.128 38.487 0.034 0.000 0.998 282 N HN 0.209 nan 8.380 nan 0.000 0.424 283 L N 1.650 122.884 121.223 0.018 0.000 2.131 283 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 283 L C 1.752 178.664 176.870 0.069 0.000 1.092 283 L CA 1.604 56.474 54.840 0.051 0.000 0.759 283 L CB -0.997 41.149 42.059 0.145 0.000 0.903 283 L HN 0.093 nan 8.230 nan 0.000 0.435 284 N N -0.359 118.380 118.700 0.066 0.000 2.106 284 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 284 N C 1.853 177.400 175.510 0.063 0.000 1.029 284 N CA 1.551 54.652 53.050 0.086 0.000 0.848 284 N CB -0.240 38.329 38.487 0.136 0.000 1.007 284 N HN 0.439 nan 8.380 nan 0.000 0.423 285 A N 0.466 123.313 122.820 0.045 0.000 1.933 285 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 285 A C 2.281 179.890 177.584 0.042 0.000 1.175 285 A CA 1.116 53.180 52.037 0.045 0.000 0.628 285 A CB -0.813 18.229 19.000 0.069 0.000 0.814 285 A HN 0.416 nan 8.150 nan 0.000 0.444 286 I N 0.024 120.614 120.570 0.034 0.000 2.179 286 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 286 I C 2.088 178.260 176.117 0.091 0.000 1.088 286 I CA 1.265 62.594 61.300 0.047 0.000 1.357 286 I CB -0.381 37.626 38.000 0.013 0.000 1.051 286 I HN 0.360 nan 8.210 nan 0.000 0.409 287 N N 0.780 119.539 118.700 0.099 0.000 2.453 287 N HA -0.126 4.614 4.740 -0.001 0.000 0.183 287 N C 1.379 176.927 175.510 0.064 0.000 1.041 287 N CA 0.958 54.068 53.050 0.100 0.000 0.900 287 N CB 0.045 38.593 38.487 0.103 0.000 0.961 287 N HN 0.446 nan 8.380 nan 0.000 0.443 288 K N 0.038 120.467 120.400 0.049 0.000 2.404 288 K HA 0.098 4.418 4.320 -0.001 0.000 0.194 288 K C 0.422 177.030 176.600 0.014 0.000 1.023 288 K CA -0.254 56.048 56.287 0.026 0.000 1.094 288 K CB 0.369 32.883 32.500 0.022 0.000 0.841 288 K HN 0.027 nan 8.250 nan 0.000 0.523 289 C N 2.729 122.044 119.300 0.025 0.000 2.590 289 C HA 0.053 4.512 4.460 -0.001 0.000 0.411 289 C C -1.094 173.897 174.990 0.002 0.000 1.420 289 C CA -1.512 57.512 59.018 0.010 0.000 1.643 289 C CB 0.374 28.127 27.740 0.021 0.000 2.528 289 C HN 0.309 nan 8.230 nan 0.000 0.606 290 P HA -0.064 nan 4.420 nan 0.000 0.221 290 P C 0.166 177.483 177.300 0.029 0.000 1.145 290 P CA 1.042 64.117 63.100 -0.043 0.000 0.795 290 P CB -0.040 31.628 31.700 -0.053 0.000 0.775 291 L N -0.959 120.305 121.223 0.069 0.000 2.473 291 L HA 0.050 4.390 4.340 -0.001 0.000 0.268 291 L C 0.765 177.699 176.870 0.108 0.000 1.215 291 L CA -0.900 54.017 54.840 0.127 0.000 0.823 291 L CB -0.178 41.916 42.059 0.059 0.000 1.099 291 L HN -0.096 nan 8.230 nan 0.000 0.483 292 L N 2.391 123.678 121.223 0.107 0.000 2.360 292 L HA 0.182 4.521 4.340 -0.001 0.000 0.276 292 L C -0.601 176.187 176.870 -0.137 0.000 1.121 292 L CA 0.301 55.148 54.840 0.012 0.000 0.845 292 L CB 0.310 42.367 42.059 -0.003 0.000 1.143 292 L HN 0.388 nan 8.230 nan 0.000 0.452 293 K N 6.779 127.058 120.400 -0.200 0.000 2.559 293 K HA 0.420 4.739 4.320 -0.001 0.000 0.249 293 K C -1.902 174.336 176.600 -0.604 0.000 0.958 293 K CA -1.107 54.910 56.287 -0.449 0.000 0.901 293 K CB 1.281 33.755 32.500 -0.043 0.000 1.124 293 K HN 0.406 nan 8.250 nan 0.000 0.437 294 P HA -0.020 nan 4.420 nan 0.000 0.249 294 P C -0.926 175.978 177.300 -0.659 0.000 1.241 294 P CA 0.187 62.790 63.100 -0.828 0.000 0.781 294 P CB 0.163 31.366 31.700 -0.828 0.000 1.088 295 W N -0.790 120.488 121.300 -0.036 0.000 3.031 295 W HA 0.661 5.321 4.660 -0.001 0.000 0.337 295 W C -0.701 175.788 176.519 -0.050 0.000 1.187 295 W CA -1.713 55.596 57.345 -0.060 0.000 1.166 295 W CB 0.958 30.361 29.460 -0.094 0.000 1.437 295 W HN -0.226 nan 8.180 nan 0.000 0.551 296 A N 2.303 125.245 122.820 0.203 0.000 2.511 296 A HA 0.496 4.816 4.320 -0.001 0.000 0.242 296 A C -0.612 177.035 177.584 0.105 0.000 1.069 296 A CA 0.039 52.139 52.037 0.105 0.000 0.763 296 A CB 0.211 19.218 19.000 0.012 0.000 1.001 296 A HN 0.628 nan 8.150 nan 0.000 0.498 297 L N 3.265 124.567 121.223 0.131 0.000 2.324 297 L HA 0.456 4.795 4.340 -0.001 0.000 0.274 297 L C 0.467 177.435 176.870 0.163 0.000 1.012 297 L CA -0.117 54.822 54.840 0.165 0.000 0.859 297 L CB 1.335 43.592 42.059 0.331 0.000 1.224 297 L HN 0.914 nan 8.230 nan 0.000 0.429 298 T N 1.647 116.236 114.554 0.058 0.000 2.591 298 T HA 0.659 5.009 4.350 -0.001 0.000 0.274 298 T C -1.160 173.577 174.700 0.063 0.000 0.945 298 T CA -0.369 61.762 62.100 0.052 0.000 1.087 298 T CB 1.111 69.882 68.868 -0.162 0.000 1.416 298 T HN 0.200 nan 8.240 nan 0.000 0.514 299 F N 0.107 119.919 119.950 -0.230 0.000 2.523 299 F HA 0.848 5.374 4.527 -0.001 0.000 0.329 299 F C 0.129 175.726 175.800 -0.339 0.000 1.061 299 F CA -1.164 56.528 58.000 -0.513 0.000 0.967 299 F CB 1.680 39.899 39.000 -1.302 0.000 1.218 299 F HN 0.355 nan 8.300 nan 0.000 0.480 300 S N 1.881 117.534 115.700 -0.077 0.000 2.486 300 S HA 0.367 4.837 4.470 -0.001 0.000 0.144 300 S C -1.736 173.074 174.600 0.350 0.000 1.542 300 S CA -0.429 57.805 58.200 0.056 0.000 1.262 300 S CB -0.682 62.536 63.200 0.030 0.000 1.462 300 S HN 0.503 nan 8.310 nan 0.000 0.381 301 Y N 0.837 121.317 120.300 0.299 0.000 2.310 301 Y HA 0.616 5.165 4.550 -0.001 0.000 0.326 301 Y C 1.323 177.315 175.900 0.153 0.000 1.151 301 Y CA -0.480 57.749 58.100 0.215 0.000 1.195 301 Y CB 1.031 39.608 38.460 0.196 0.000 1.210 301 Y HN 0.459 nan 8.280 nan 0.000 0.483 302 G N 2.381 111.337 108.800 0.260 0.000 2.598 302 G HA2 0.019 3.978 3.960 -0.001 0.000 0.225 302 G HA3 0.019 3.978 3.960 -0.001 0.000 0.225 302 G C 1.395 176.366 174.900 0.119 0.000 1.631 302 G CA -0.205 44.986 45.100 0.152 0.000 0.821 302 G HN 0.536 nan 8.290 nan 0.000 0.610 303 R N 0.655 121.195 120.500 0.067 0.000 2.091 303 R HA -0.015 4.325 4.340 -0.001 0.000 0.238 303 R C 2.743 179.055 176.300 0.021 0.000 1.136 303 R CA 1.296 57.419 56.100 0.038 0.000 0.959 303 R CB -0.377 29.928 30.300 0.007 0.000 0.856 303 R HN 0.338 nan 8.270 nan 0.000 0.437 304 A N 0.261 123.052 122.820 -0.047 0.000 2.216 304 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 304 A C 1.774 179.393 177.584 0.060 0.000 1.160 304 A CA 1.003 52.980 52.037 -0.099 0.000 0.725 304 A CB -0.124 18.581 19.000 -0.492 0.000 0.784 304 A HN 0.229 nan 8.150 nan 0.000 0.472 305 L N -2.418 118.899 121.223 0.157 0.000 2.781 305 L HA 0.108 4.447 4.340 -0.001 0.000 0.245 305 L C 2.055 179.067 176.870 0.237 0.000 1.118 305 L CA 0.297 55.274 54.840 0.229 0.000 0.918 305 L CB 0.198 42.460 42.059 0.338 0.000 1.246 305 L HN 0.381 nan 8.230 nan 0.000 0.526 306 Q N -0.693 119.203 119.800 0.160 0.000 2.353 306 Q HA 0.214 4.553 4.340 -0.001 0.000 0.240 306 Q C 2.209 178.303 176.000 0.155 0.000 0.868 306 Q CA 0.558 56.459 55.803 0.164 0.000 0.944 306 Q CB 0.558 29.403 28.738 0.178 0.000 1.104 306 Q HN 0.382 nan 8.270 nan 0.000 0.531 307 A N 1.393 124.276 122.820 0.105 0.000 1.863 307 A HA -0.305 4.015 4.320 -0.001 0.000 0.218 307 A C 2.228 179.866 177.584 0.091 0.000 1.233 307 A CA 2.426 54.509 52.037 0.077 0.000 0.655 307 A CB -0.969 18.057 19.000 0.044 0.000 0.839 307 A HN 0.278 nan 8.150 nan 0.000 0.454 308 S N -0.569 115.187 115.700 0.093 0.000 2.382 308 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 308 S C 2.277 176.959 174.600 0.136 0.000 1.027 308 S CA 1.232 59.490 58.200 0.097 0.000 0.991 308 S CB -0.513 62.737 63.200 0.082 0.000 0.823 308 S HN 0.853 nan 8.310 nan 0.000 0.469 309 A N 1.313 124.237 122.820 0.173 0.000 1.873 309 A HA -0.023 4.297 4.320 -0.001 0.000 0.215 309 A C 2.112 179.871 177.584 0.293 0.000 1.186 309 A CA 1.292 53.461 52.037 0.220 0.000 0.616 309 A CB -0.742 18.389 19.000 0.219 0.000 0.823 309 A HN 0.416 nan 8.150 nan 0.000 0.442 310 L N -0.367 121.024 121.223 0.279 0.000 2.042 310 L HA -0.137 4.202 4.340 -0.001 0.000 0.210 310 L C 2.265 179.256 176.870 0.202 0.000 1.076 310 L CA 2.638 57.621 54.840 0.238 0.000 0.749 310 L CB -0.475 41.625 42.059 0.069 0.000 0.893 310 L HN 0.326 nan 8.230 nan 0.000 0.432 311 K N -0.222 120.258 120.400 0.133 0.000 2.025 311 K HA -0.032 4.288 4.320 -0.001 0.000 0.207 311 K C 2.020 178.682 176.600 0.103 0.000 1.049 311 K CA 1.558 57.894 56.287 0.082 0.000 0.933 311 K CB -0.594 31.942 32.500 0.059 0.000 0.714 311 K HN 0.402 nan 8.250 nan 0.000 0.438 312 A N -0.466 122.444 122.820 0.150 0.000 1.969 312 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 312 A C 2.027 179.747 177.584 0.227 0.000 1.169 312 A CA 1.451 53.582 52.037 0.157 0.000 0.635 312 A CB -0.957 18.138 19.000 0.158 0.000 0.810 312 A HN 0.657 nan 8.150 nan 0.000 0.445 313 W N 0.256 121.607 121.300 0.084 0.000 2.408 313 W HA 0.148 4.808 4.660 -0.001 0.000 0.311 313 W C 1.589 178.148 176.519 0.067 0.000 1.190 313 W CA 1.812 59.224 57.345 0.111 0.000 1.321 313 W CB -0.692 28.868 29.460 0.167 0.000 1.143 313 W HN 0.700 nan 8.180 nan 0.000 0.501 314 G N -0.077 108.615 108.800 -0.180 0.000 2.203 314 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.263 314 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.263 314 G C 1.290 175.706 174.900 -0.805 0.000 1.012 314 G CA 1.180 46.043 45.100 -0.396 0.000 0.749 314 G HN 1.590 nan 8.290 nan 0.000 0.512 315 G N -1.494 106.184 108.800 -1.870 0.000 2.168 315 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.263 315 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.263 315 G C 0.270 174.623 174.900 -0.912 0.000 0.977 315 G CA 1.171 45.158 45.100 -1.856 0.000 0.659 315 G HN 1.121 nan 8.290 nan 0.000 0.533 316 K N 0.532 120.522 120.400 -0.684 0.000 2.263 316 K HA 0.374 4.693 4.320 -0.001 0.000 0.272 316 K C 1.471 178.140 176.600 0.114 0.000 1.033 316 K CA -0.135 56.036 56.287 -0.194 0.000 0.884 316 K CB 1.251 33.677 32.500 -0.124 0.000 1.107 316 K HN 0.392 nan 8.250 nan 0.000 0.460 317 K N 2.983 123.417 120.400 0.058 0.000 2.211 317 K HA -0.206 4.114 4.320 -0.001 0.000 0.204 317 K C 1.119 177.858 176.600 0.233 0.000 1.047 317 K CA 1.518 57.860 56.287 0.093 0.000 0.935 317 K CB 0.139 32.486 32.500 -0.254 0.000 0.728 317 K HN 0.562 nan 8.250 nan 0.000 0.452 318 E N 1.005 121.287 120.200 0.137 0.000 2.409 318 E HA -0.152 4.198 4.350 -0.001 0.000 0.198 318 E C 0.368 177.068 176.600 0.166 0.000 1.024 318 E CA 0.722 57.198 56.400 0.127 0.000 0.861 318 E CB -0.288 29.453 29.700 0.068 0.000 0.788 318 E HN 0.399 nan 8.360 nan 0.000 0.521 319 N N 0.877 119.721 118.700 0.240 0.000 2.251 319 N HA 0.057 4.797 4.740 -0.001 0.000 0.217 319 N C 1.378 177.080 175.510 0.321 0.000 1.124 319 N CA -0.099 53.104 53.050 0.254 0.000 0.843 319 N CB 0.340 38.975 38.487 0.246 0.000 1.024 319 N HN 0.142 nan 8.380 nan 0.000 0.501 320 L N 1.682 123.105 121.223 0.333 0.000 1.956 320 L HA -0.205 4.135 4.340 -0.001 0.000 0.216 320 L C 2.280 179.237 176.870 0.146 0.000 1.073 320 L CA 1.986 56.980 54.840 0.255 0.000 0.762 320 L CB -0.431 41.779 42.059 0.251 0.000 0.889 320 L HN 0.029 nan 8.230 nan 0.000 0.433 321 K N -0.860 119.616 120.400 0.127 0.000 2.044 321 K HA -0.232 4.088 4.320 -0.001 0.000 0.210 321 K C 1.954 178.611 176.600 0.095 0.000 1.049 321 K CA 1.690 58.032 56.287 0.091 0.000 0.927 321 K CB -0.372 32.176 32.500 0.080 0.000 0.713 321 K HN 0.529 nan 8.250 nan 0.000 0.443 322 A N 0.878 123.766 122.820 0.114 0.000 1.877 322 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 322 A C 2.340 180.002 177.584 0.130 0.000 1.186 322 A CA 1.877 53.981 52.037 0.111 0.000 0.620 322 A CB -0.881 18.187 19.000 0.113 0.000 0.822 322 A HN 0.508 nan 8.150 nan 0.000 0.443 323 A N -0.538 122.385 122.820 0.172 0.000 1.883 323 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 323 A C 2.133 179.802 177.584 0.142 0.000 1.186 323 A CA 1.753 53.905 52.037 0.192 0.000 0.624 323 A CB -0.704 18.453 19.000 0.263 0.000 0.822 323 A HN 0.657 nan 8.150 nan 0.000 0.444 324 Q N -1.153 118.706 119.800 0.099 0.000 2.135 324 Q HA -0.242 4.097 4.340 -0.001 0.000 0.204 324 Q C 2.074 178.145 176.000 0.118 0.000 0.981 324 Q CA 1.579 57.444 55.803 0.103 0.000 0.856 324 Q CB -0.199 28.571 28.738 0.054 0.000 0.902 324 Q HN 0.744 nan 8.270 nan 0.000 0.425 325 E N 1.106 121.357 120.200 0.084 0.000 2.118 325 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 325 E C 1.664 178.296 176.600 0.054 0.000 0.992 325 E CA 1.222 57.656 56.400 0.055 0.000 0.804 325 E CB 0.076 29.808 29.700 0.052 0.000 0.741 325 E HN 0.236 nan 8.360 nan 0.000 0.458 326 E N -0.582 119.672 120.200 0.091 0.000 2.072 326 E HA -0.172 4.178 4.350 -0.001 0.000 0.191 326 E C 1.945 178.606 176.600 0.102 0.000 0.985 326 E CA 1.045 57.500 56.400 0.091 0.000 0.801 326 E CB -0.641 29.128 29.700 0.115 0.000 0.750 326 E HN 0.455 nan 8.360 nan 0.000 0.452 327 Y N 1.798 122.106 120.300 0.013 0.000 2.163 327 Y HA -0.185 4.365 4.550 -0.001 0.000 0.288 327 Y C 2.206 178.096 175.900 -0.017 0.000 1.136 327 Y CA 0.966 59.063 58.100 -0.006 0.000 1.147 327 Y CB -0.505 37.936 38.460 -0.032 0.000 0.987 327 Y HN -0.209 nan 8.280 nan 0.000 0.509 328 V N 1.220 120.976 119.914 -0.263 0.000 2.332 328 V HA -0.341 3.779 4.120 -0.001 0.000 0.248 328 V C 2.310 178.263 176.094 -0.234 0.000 1.055 328 V CA 2.402 64.502 62.300 -0.334 0.000 1.038 328 V CB -0.660 31.081 31.823 -0.137 0.000 0.651 328 V HN 0.366 nan 8.190 nan 0.000 0.450 329 K N -0.362 119.964 120.400 -0.123 0.000 2.057 329 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 329 K C 2.391 178.919 176.600 -0.119 0.000 1.049 329 K CA 1.122 57.361 56.287 -0.079 0.000 0.931 329 K CB -0.233 32.254 32.500 -0.021 0.000 0.714 329 K HN 0.269 nan 8.250 nan 0.000 0.440 330 R N 0.488 120.905 120.500 -0.137 0.000 2.115 330 R HA 0.026 4.366 4.340 -0.001 0.000 0.226 330 R C 2.181 178.313 176.300 -0.280 0.000 1.100 330 R CA 1.217 57.217 56.100 -0.167 0.000 0.980 330 R CB -0.929 29.332 30.300 -0.064 0.000 0.875 330 R HN 0.232 nan 8.270 nan 0.000 0.445 331 A N 1.098 123.715 122.820 -0.339 0.000 1.898 331 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 331 A C 2.335 179.774 177.584 -0.241 0.000 1.181 331 A CA 0.989 52.829 52.037 -0.327 0.000 0.620 331 A CB -0.521 18.216 19.000 -0.438 0.000 0.819 331 A HN 0.182 nan 8.150 nan 0.000 0.442 332 L N -0.753 120.351 121.223 -0.199 0.000 2.046 332 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 332 L C 3.111 179.901 176.870 -0.132 0.000 1.077 332 L CA 1.046 55.815 54.840 -0.118 0.000 0.747 332 L CB -0.586 41.428 42.059 -0.075 0.000 0.896 332 L HN 0.437 nan 8.230 nan 0.000 0.432 333 A N 0.313 123.006 122.820 -0.211 0.000 1.877 333 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 333 A C 2.057 179.300 177.584 -0.568 0.000 1.186 333 A CA 1.918 53.717 52.037 -0.397 0.000 0.620 333 A CB -0.575 18.110 19.000 -0.526 0.000 0.822 333 A HN 0.457 nan 8.150 nan 0.000 0.443 334 N N -0.262 118.093 118.700 -0.576 0.000 2.396 334 N HA -0.090 4.650 4.740 -0.001 0.000 0.180 334 N C 1.927 177.250 175.510 -0.312 0.000 1.028 334 N CA 1.220 53.855 53.050 -0.692 0.000 0.893 334 N CB -0.197 37.398 38.487 -1.486 0.000 0.967 334 N HN 0.506 nan 8.380 nan 0.000 0.440 335 S N 0.999 116.621 115.700 -0.131 0.000 2.368 335 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 335 S C 2.001 176.638 174.600 0.062 0.000 1.029 335 S CA 0.521 58.787 58.200 0.110 0.000 0.988 335 S CB -0.064 63.177 63.200 0.067 0.000 0.838 335 S HN 0.199 nan 8.310 nan 0.000 0.462 336 L N 0.924 122.156 121.223 0.013 0.000 2.109 336 L HA 0.016 4.355 4.340 -0.001 0.000 0.207 336 L C 2.977 179.898 176.870 0.085 0.000 1.086 336 L CA 1.078 55.960 54.840 0.070 0.000 0.760 336 L CB -0.688 41.456 42.059 0.142 0.000 0.910 336 L HN 0.415 nan 8.230 nan 0.000 0.437 337 A N 0.107 122.939 122.820 0.020 0.000 1.902 337 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 337 A C 2.358 179.994 177.584 0.088 0.000 1.181 337 A CA 1.705 53.768 52.037 0.044 0.000 0.623 337 A CB -1.194 17.748 19.000 -0.097 0.000 0.818 337 A HN 0.710 nan 8.150 nan 0.000 0.443 338 C N -1.426 117.944 119.300 0.117 0.000 2.511 338 C HA 0.171 4.631 4.460 -0.001 0.000 0.277 338 C C 1.712 176.765 174.990 0.105 0.000 1.451 338 C CA 0.610 59.718 59.018 0.149 0.000 1.735 338 C CB -1.685 26.173 27.740 0.197 0.000 1.704 338 C HN 0.626 nan 8.230 nan 0.000 0.571 339 Q N 0.236 120.089 119.800 0.088 0.000 2.189 339 Q HA 0.280 4.619 4.340 -0.001 0.000 0.223 339 Q C 1.443 177.481 176.000 0.064 0.000 0.828 339 Q CA 0.432 56.275 55.803 0.067 0.000 0.967 339 Q CB 0.748 29.520 28.738 0.057 0.000 1.139 339 Q HN 0.733 nan 8.270 nan 0.000 0.497 340 G N 2.317 111.164 108.800 0.078 0.000 2.221 340 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.265 340 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.265 340 G C 0.351 175.290 174.900 0.065 0.000 1.041 340 G CA 0.593 45.735 45.100 0.071 0.000 0.807 340 G HN 0.279 nan 8.290 nan 0.000 0.502 341 K N -0.992 119.459 120.400 0.084 0.000 2.478 341 K HA 0.237 4.556 4.320 -0.001 0.000 0.205 341 K C 0.038 176.701 176.600 0.105 0.000 1.033 341 K CA -0.613 55.716 56.287 0.069 0.000 1.091 341 K CB 0.815 33.348 32.500 0.055 0.000 0.844 341 K HN 0.363 nan 8.250 nan 0.000 0.507 342 Y N 1.205 121.496 120.300 -0.015 0.000 2.313 342 Y HA 0.224 4.774 4.550 -0.001 0.000 0.332 342 Y C -0.515 175.365 175.900 -0.033 0.000 1.071 342 Y CA 0.043 58.127 58.100 -0.027 0.000 1.169 342 Y CB 1.370 39.809 38.460 -0.035 0.000 1.192 342 Y HN -0.193 nan 8.280 nan 0.000 0.487 343 T N 9.145 123.250 114.554 -0.748 0.000 3.066 343 T HA 0.281 4.630 4.350 -0.001 0.000 0.318 343 T C -2.915 171.301 174.700 -0.807 0.000 0.979 343 T CA -1.179 60.552 62.100 -0.615 0.000 1.025 343 T CB 1.350 70.049 68.868 -0.282 0.000 1.002 343 T HN 0.438 nan 8.240 nan 0.000 0.453 344 P HA 0.255 nan 4.420 nan 0.000 0.274 344 P C -0.216 176.953 177.300 -0.218 0.000 1.237 344 P CA -0.142 62.687 63.100 -0.453 0.000 0.793 344 P CB 0.682 32.253 31.700 -0.215 0.000 0.977 345 S N 0.105 115.733 115.700 -0.120 0.000 3.614 345 S HA -0.099 4.370 4.470 -0.001 0.000 0.360 345 S C 0.713 175.264 174.600 -0.081 0.000 1.023 345 S CA 1.224 59.380 58.200 -0.073 0.000 1.114 345 S CB -2.145 61.025 63.200 -0.051 0.000 0.907 345 S HN 1.162 nan 8.310 nan 0.000 0.470 346 G N 0.433 109.174 108.800 -0.098 0.000 3.268 346 G HA2 0.239 4.199 3.960 -0.001 0.000 0.233 346 G HA3 0.239 4.199 3.960 -0.001 0.000 0.233 346 G C -0.673 174.169 174.900 -0.097 0.000 3.485 346 G CA -0.946 44.104 45.100 -0.083 0.000 0.718 346 G HN 0.257 nan 8.290 nan 0.000 0.371 347 Q N 0.685 120.432 119.800 -0.088 0.000 2.546 347 Q HA 0.563 4.903 4.340 -0.001 0.000 0.237 347 Q C 0.502 176.473 176.000 -0.048 0.000 1.333 347 Q CA 1.345 57.102 55.803 -0.076 0.000 0.877 347 Q CB 0.368 29.081 28.738 -0.041 0.000 1.629 347 Q HN 1.321 nan 8.270 nan 0.000 0.549 348 A N 0.529 123.317 122.820 -0.053 0.000 2.583 348 A HA 0.846 5.165 4.320 -0.001 0.000 0.298 348 A C -0.422 177.140 177.584 -0.036 0.000 1.055 348 A CA -0.110 51.906 52.037 -0.035 0.000 0.714 348 A CB 1.149 20.131 19.000 -0.030 0.000 1.277 348 A HN 0.734 nan 8.150 nan 0.000 0.406 349 G N -0.937 107.847 108.800 -0.026 0.000 2.350 349 G HA2 0.742 4.702 3.960 -0.001 0.000 0.305 349 G HA3 0.742 4.702 3.960 -0.001 0.000 0.305 349 G C -0.813 174.076 174.900 -0.017 0.000 1.479 349 G CA 0.396 45.482 45.100 -0.024 0.000 0.949 349 G HN 2.595 nan 8.290 nan 0.000 0.651 350 A N -0.589 122.222 122.820 -0.015 0.000 2.500 350 A HA 1.118 5.438 4.320 -0.001 0.000 0.288 350 A C 0.034 177.611 177.584 -0.013 0.000 1.045 350 A CA 0.833 52.863 52.037 -0.012 0.000 0.830 350 A CB 0.806 19.799 19.000 -0.010 0.000 1.337 350 A HN 2.680 nan 8.150 nan 0.000 0.400 351 A N 1.479 124.291 122.820 -0.013 0.000 5.139 351 A HA 1.059 5.378 4.320 -0.001 0.000 0.164 351 A C 0.508 178.082 177.584 -0.016 0.000 0.803 351 A CA 0.432 52.460 52.037 -0.014 0.000 1.038 351 A CB -0.800 18.190 19.000 -0.016 0.000 2.123 351 A HN 2.810 nan 8.150 nan 0.000 0.998 352 A N -1.143 121.665 122.820 -0.019 0.000 1.641 352 A HA 0.252 4.571 4.320 -0.001 0.000 0.211 352 A C 0.633 178.203 177.584 -0.025 0.000 1.300 352 A CA 1.560 53.583 52.037 -0.024 0.000 0.653 352 A CB -1.864 17.124 19.000 -0.020 0.000 1.164 352 A HN 2.509 nan 8.150 nan 0.000 0.206 353 S N 0.499 116.182 115.700 -0.029 0.000 2.692 353 S HA 0.323 4.792 4.470 -0.001 0.000 0.269 353 S C 0.462 175.041 174.600 -0.036 0.000 1.080 353 S CA 0.669 58.853 58.200 -0.028 0.000 1.058 353 S CB -0.087 63.100 63.200 -0.022 0.000 0.982 353 S HN 1.501 nan 8.310 nan 0.000 0.534 354 E N 0.937 121.110 120.200 -0.045 0.000 2.518 354 E HA 0.823 5.172 4.350 -0.001 0.000 0.248 354 E C -0.213 176.333 176.600 -0.090 0.000 1.028 354 E CA -0.804 55.561 56.400 -0.058 0.000 0.922 354 E CB 1.337 31.006 29.700 -0.051 0.000 1.299 354 E HN 0.059 nan 8.360 nan 0.000 0.457 355 S N -1.136 114.489 115.700 -0.125 0.000 5.084 355 S HA 0.221 4.691 4.470 -0.001 0.000 0.156 355 S C -0.341 174.085 174.600 -0.290 0.000 1.073 355 S CA -0.036 58.034 58.200 -0.218 0.000 1.336 355 S CB -0.339 62.714 63.200 -0.244 0.000 1.919 355 S HN 0.554 nan 8.310 nan 0.000 0.624 356 L N 0.253 121.313 121.223 -0.271 0.000 0.649 356 L HA -0.216 4.124 4.340 -0.001 0.000 0.356 356 L C -1.447 175.169 176.870 -0.422 0.000 1.024 356 L CA 0.320 55.037 54.840 -0.205 0.000 1.223 356 L CB -0.445 41.559 42.059 -0.092 0.000 0.103 356 L HN 0.492 nan 8.230 nan 0.000 0.101 357 F N 0.646 120.595 119.950 -0.003 0.000 2.941 357 F HA 0.541 5.068 4.527 0.000 0.000 0.359 357 F C 0.375 176.178 175.800 0.004 0.000 1.231 357 F CA -0.310 57.687 58.000 -0.005 0.000 1.089 357 F CB 0.902 39.899 39.000 -0.006 0.000 1.407 357 F HN 0.263 nan 8.300 nan 0.000 0.538 358 I N -0.248 120.423 120.570 0.168 0.000 4.222 358 I HA 0.255 4.424 4.170 -0.001 0.000 0.256 358 I C 1.089 177.260 176.117 0.091 0.000 0.969 358 I CA -0.238 61.132 61.300 0.115 0.000 2.156 358 I CB -0.165 37.877 38.000 0.070 0.000 1.559 358 I HN 0.461 nan 8.210 nan 0.000 0.467 359 S N 0.608 116.342 115.700 0.058 0.000 3.323 359 S HA -0.278 4.191 4.470 -0.001 0.000 0.637 359 S C -0.356 174.265 174.600 0.034 0.000 2.667 359 S CA 1.136 59.352 58.200 0.026 0.000 2.852 359 S CB -0.904 62.288 63.200 -0.014 0.000 0.331 359 S HN 0.676 nan 8.310 nan 0.000 1.796 360 N N -1.498 117.211 118.700 0.015 0.000 3.167 360 N HA 0.608 5.347 4.740 -0.001 0.000 0.323 360 N C -1.251 174.233 175.510 -0.043 0.000 1.478 360 N CA -0.660 52.451 53.050 0.101 0.000 0.753 360 N CB 0.958 39.551 38.487 0.175 0.000 1.721 360 N HN 0.659 nan 8.380 nan 0.000 0.618 361 H N -0.359 118.797 119.070 0.143 0.000 2.505 361 H HA 0.377 4.932 4.556 -0.001 0.000 0.260 361 H C -0.102 175.317 175.328 0.152 0.000 1.168 361 H CA -0.211 55.926 56.048 0.148 0.000 0.945 361 H CB 0.732 30.550 29.762 0.093 0.000 1.800 361 H HN 0.500 nan 8.280 nan 0.000 0.586 362 A N -0.216 122.763 122.820 0.264 0.000 2.278 362 A HA 0.169 4.488 4.320 -0.001 0.000 0.212 362 A C -0.348 177.158 177.584 -0.129 0.000 1.213 362 A CA 0.273 52.344 52.037 0.058 0.000 0.840 362 A CB -0.374 18.606 19.000 -0.034 0.000 0.866 362 A HN 0.255 nan 8.150 nan 0.000 0.489 363 Y N 0.000 120.347 120.300 0.078 0.000 2.660 363 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 363 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 363 Y CB 0.000 38.493 38.460 0.055 0.000 1.050 363 Y HN 0.000 nan 8.280 nan 0.000 0.758