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 1ntg_1_C DATA FIRST_RESID 2 DATA SEQUENCE PEEVIPSRLD IRVGKIITVE KHPDADSLYV EKIDVGEAEP RTVVSGLVQF DATA SEQUENCE VPKEELQDRL VVVLCNLKPQ KMRGVESQGM LLCASIEGIN RQVEPLDPPA DATA SEQUENCE GSAPGEHVFV KGYEKGQPDE ELKPKKKVFE KLQADFKISE ECIAQWKQTN DATA SEQUENCE FMTKLGSISC KSLKGGNISL E 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.016 0.000 1.155 2 P CA 0.000 63.108 63.100 0.013 0.000 0.800 2 P CB 0.000 31.707 31.700 0.012 0.000 0.726 3 E N 0.767 120.977 120.200 0.015 0.000 2.316 3 E HA 0.161 4.512 4.350 0.001 0.000 0.275 3 E C 0.023 176.635 176.600 0.019 0.000 1.029 3 E CA -0.241 56.169 56.400 0.017 0.000 0.871 3 E CB 0.633 30.342 29.700 0.015 0.000 1.022 3 E HN 0.349 nan 8.360 nan 0.000 0.418 4 E N 3.036 123.251 120.200 0.026 0.000 2.558 4 E HA -0.035 4.316 4.350 0.001 0.000 0.255 4 E C -0.972 175.638 176.600 0.016 0.000 0.968 4 E CA -0.167 56.253 56.400 0.033 0.000 0.939 4 E CB 0.605 30.336 29.700 0.051 0.000 0.921 4 E HN 0.230 nan 8.360 nan 0.000 0.477 5 V N 7.988 127.910 119.914 0.014 0.000 2.299 5 V HA 0.214 4.335 4.120 0.001 0.000 0.255 5 V C 0.251 176.304 176.094 -0.070 0.000 1.100 5 V CA -0.146 62.142 62.300 -0.020 0.000 0.938 5 V CB -0.800 31.021 31.823 -0.003 0.000 1.139 5 V HN 0.465 nan 8.190 nan 0.000 0.490 6 I N 2.891 123.358 120.570 -0.172 0.000 2.740 6 I HA 0.584 4.755 4.170 0.001 0.000 0.303 6 I C -1.581 174.192 176.117 -0.574 0.000 1.044 6 I CA -2.541 58.488 61.300 -0.452 0.000 1.064 6 I CB 2.361 40.190 38.000 -0.285 0.000 1.249 6 I HN 0.171 nan 8.210 nan 0.000 0.433 7 P HA -0.153 nan 4.420 nan 0.000 0.225 7 P C 1.234 178.386 177.300 -0.247 0.000 1.148 7 P CA 1.409 64.106 63.100 -0.672 0.000 0.779 7 P CB 0.118 31.199 31.700 -1.032 0.000 0.780 8 S N -0.364 115.230 115.700 -0.177 0.000 2.555 8 S HA -0.010 4.461 4.470 0.001 0.000 0.230 8 S C 1.850 176.476 174.600 0.043 0.000 0.978 8 S CA 0.145 58.370 58.200 0.042 0.000 0.934 8 S CB -0.834 62.440 63.200 0.124 0.000 0.766 8 S HN 0.158 nan 8.310 nan 0.000 0.533 9 R N 0.330 120.824 120.500 -0.011 0.000 2.307 9 R HA 0.299 4.640 4.340 0.001 0.000 0.199 9 R C -0.075 176.257 176.300 0.054 0.000 1.000 9 R CA 0.225 56.335 56.100 0.016 0.000 1.023 9 R CB -0.223 30.073 30.300 -0.006 0.000 0.908 9 R HN 0.427 nan 8.270 nan 0.000 0.473 10 L N 1.094 122.368 121.223 0.084 0.000 2.307 10 L HA 0.215 4.556 4.340 0.001 0.000 0.282 10 L C -0.199 176.757 176.870 0.144 0.000 1.051 10 L CA -0.723 54.201 54.840 0.140 0.000 0.804 10 L CB 1.183 43.371 42.059 0.215 0.000 1.197 10 L HN -0.143 nan 8.230 nan 0.000 0.431 11 D N 4.713 125.183 120.400 0.116 0.000 2.456 11 D HA 0.385 5.026 4.640 0.001 0.000 0.219 11 D C -0.548 175.822 176.300 0.117 0.000 1.126 11 D CA -0.153 53.909 54.000 0.103 0.000 0.890 11 D CB 0.360 41.192 40.800 0.052 0.000 1.025 11 D HN 0.256 nan 8.370 nan 0.000 0.511 12 I N 3.459 124.133 120.570 0.174 0.000 2.441 12 I HA 0.517 4.688 4.170 0.001 0.000 0.295 12 I C 0.397 176.614 176.117 0.165 0.000 0.994 12 I CA -0.854 60.531 61.300 0.142 0.000 1.144 12 I CB 1.566 39.648 38.000 0.137 0.000 1.314 12 I HN 0.052 nan 8.210 nan 0.000 0.445 13 R N 3.846 124.405 120.500 0.098 0.000 2.707 13 R HA 0.581 4.922 4.340 0.001 0.000 0.272 13 R C -1.358 174.973 176.300 0.051 0.000 1.011 13 R CA -1.030 55.130 56.100 0.100 0.000 0.893 13 R CB 2.145 32.495 30.300 0.083 0.000 1.233 13 R HN 0.234 nan 8.270 nan 0.000 0.464 14 V N 1.207 121.152 119.914 0.052 0.000 2.740 14 V HA 0.375 4.496 4.120 0.001 0.000 0.303 14 V C 0.780 176.883 176.094 0.015 0.000 1.054 14 V CA 0.474 62.788 62.300 0.023 0.000 1.106 14 V CB 1.176 33.015 31.823 0.026 0.000 0.957 14 V HN 0.947 nan 8.190 nan 0.000 0.486 15 G N 3.077 111.877 108.800 0.001 0.000 2.605 15 G HA2 0.672 4.633 3.960 0.001 0.000 0.296 15 G HA3 0.672 4.633 3.960 0.001 0.000 0.296 15 G C -1.354 173.541 174.900 -0.008 0.000 1.304 15 G CA -0.782 44.317 45.100 -0.003 0.000 0.941 15 G HN 0.607 nan 8.290 nan 0.000 0.475 16 K N 1.153 121.548 120.400 -0.009 0.000 2.535 16 K HA 0.476 4.797 4.320 0.001 0.000 0.253 16 K C -0.433 176.156 176.600 -0.018 0.000 0.953 16 K CA -0.661 55.618 56.287 -0.013 0.000 0.863 16 K CB 0.838 33.332 32.500 -0.009 0.000 1.111 16 K HN 0.345 nan 8.250 nan 0.000 0.431 17 I N 7.363 127.917 120.570 -0.025 0.000 2.483 17 I HA 0.019 4.190 4.170 0.001 0.000 0.291 17 I C 1.055 177.153 176.117 -0.033 0.000 1.112 17 I CA 0.144 61.425 61.300 -0.033 0.000 1.350 17 I CB 0.360 38.332 38.000 -0.047 0.000 1.419 17 I HN 0.716 nan 8.210 nan 0.000 0.523 18 I N 4.347 124.901 120.570 -0.027 0.000 2.400 18 I HA -0.062 4.109 4.170 0.001 0.000 0.248 18 I C 0.910 177.009 176.117 -0.030 0.000 1.109 18 I CA 0.925 62.210 61.300 -0.025 0.000 1.425 18 I CB -0.088 37.901 38.000 -0.018 0.000 1.094 18 I HN 0.633 nan 8.210 nan 0.000 0.425 19 T N -1.150 113.384 114.554 -0.034 0.000 2.933 19 T HA 0.677 5.027 4.350 0.001 0.000 0.305 19 T C -0.799 173.869 174.700 -0.053 0.000 1.092 19 T CA -0.678 61.398 62.100 -0.039 0.000 1.008 19 T CB 2.384 71.236 68.868 -0.027 0.000 1.102 19 T HN -0.207 nan 8.240 nan 0.000 0.469 20 V N 1.629 121.498 119.914 -0.074 0.000 2.638 20 V HA 0.867 4.988 4.120 0.001 0.000 0.306 20 V C -0.655 175.398 176.094 -0.069 0.000 1.052 20 V CA -0.597 61.634 62.300 -0.115 0.000 0.885 20 V CB 1.536 33.206 31.823 -0.255 0.000 0.999 20 V HN 1.124 nan 8.190 nan 0.000 0.424 21 E N 2.916 123.121 120.200 0.009 0.000 2.366 21 E HA 0.479 4.830 4.350 0.001 0.000 0.278 21 E C -0.999 175.741 176.600 0.233 0.000 0.923 21 E CA -0.756 55.694 56.400 0.085 0.000 0.761 21 E CB 2.002 31.729 29.700 0.045 0.000 1.231 21 E HN 0.558 nan 8.360 nan 0.000 0.443 22 K N 1.599 122.153 120.400 0.256 0.000 2.382 22 K HA 0.063 4.384 4.320 0.001 0.000 0.275 22 K C -0.310 176.403 176.600 0.187 0.000 1.009 22 K CA -0.126 56.316 56.287 0.258 0.000 0.970 22 K CB 0.229 32.820 32.500 0.152 0.000 0.934 22 K HN 0.589 nan 8.250 nan 0.000 0.479 23 H N 3.530 122.636 119.070 0.059 0.000 2.929 23 H HA 0.010 4.567 4.556 0.001 0.000 0.317 23 H C -1.780 173.557 175.328 0.016 0.000 1.031 23 H CA -1.294 54.775 56.048 0.034 0.000 1.466 23 H CB 1.060 30.830 29.762 0.013 0.000 1.482 23 H HN 0.401 nan 8.280 nan 0.000 0.561 24 P HA -0.190 nan 4.420 nan 0.000 0.215 24 P C -0.215 177.210 177.300 0.209 0.000 1.163 24 P CA 1.654 64.853 63.100 0.166 0.000 0.894 24 P CB 0.235 31.976 31.700 0.068 0.000 0.791 25 D N -1.386 119.231 120.400 0.362 0.000 2.895 25 D HA 0.504 5.145 4.640 0.001 0.000 0.258 25 D C -0.425 175.807 176.300 -0.112 0.000 1.311 25 D CA -0.010 54.057 54.000 0.112 0.000 0.843 25 D CB -0.034 40.832 40.800 0.109 0.000 1.055 25 D HN 0.052 nan 8.370 nan 0.000 0.486 26 A N 0.338 123.070 122.820 -0.146 0.000 2.518 26 A HA 0.289 4.610 4.320 0.001 0.000 0.295 26 A C -0.110 177.389 177.584 -0.141 0.000 1.052 26 A CA -0.710 51.169 52.037 -0.263 0.000 0.824 26 A CB 1.123 19.751 19.000 -0.620 0.000 1.325 26 A HN -0.084 nan 8.150 nan 0.000 0.394 27 D N 1.286 121.616 120.400 -0.117 0.000 2.183 27 D HA -0.084 4.557 4.640 0.001 0.000 0.203 27 D C 2.045 178.257 176.300 -0.147 0.000 0.969 27 D CA 2.112 56.049 54.000 -0.105 0.000 0.842 27 D CB 0.159 40.907 40.800 -0.087 0.000 0.957 27 D HN 0.639 nan 8.370 nan 0.000 0.484 28 S N -0.730 114.882 115.700 -0.147 0.000 2.548 28 S HA 0.143 4.614 4.470 0.001 0.000 0.215 28 S C 0.807 175.306 174.600 -0.169 0.000 0.976 28 S CA -0.268 57.842 58.200 -0.150 0.000 0.908 28 S CB 0.075 63.224 63.200 -0.086 0.000 0.781 28 S HN 0.046 nan 8.310 nan 0.000 0.519 29 L N 1.094 122.220 121.223 -0.162 0.000 2.334 29 L HA 0.616 4.957 4.340 0.001 0.000 0.272 29 L C -0.904 175.937 176.870 -0.048 0.000 1.020 29 L CA -1.164 53.631 54.840 -0.076 0.000 0.812 29 L CB 0.984 43.047 42.059 0.007 0.000 1.264 29 L HN 0.094 nan 8.230 nan 0.000 0.439 30 Y N 0.467 120.833 120.300 0.109 0.000 2.509 30 Y HA 0.588 5.139 4.550 0.002 0.000 0.341 30 Y C -0.155 175.792 175.900 0.077 0.000 1.038 30 Y CA -0.992 57.160 58.100 0.086 0.000 1.089 30 Y CB 2.266 40.760 38.460 0.058 0.000 1.241 30 Y HN 0.074 nan 8.280 nan 0.000 0.468 31 V N 2.833 122.882 119.914 0.225 0.000 2.444 31 V HA 0.470 4.591 4.120 0.001 0.000 0.294 31 V C -0.873 175.253 176.094 0.052 0.000 1.022 31 V CA -0.819 61.533 62.300 0.087 0.000 0.850 31 V CB 1.462 33.277 31.823 -0.013 0.000 0.992 31 V HN 0.716 nan 8.190 nan 0.000 0.426 32 E N 2.969 123.188 120.200 0.031 0.000 2.320 32 E HA 0.710 5.061 4.350 0.001 0.000 0.264 32 E C -1.121 175.474 176.600 -0.009 0.000 0.923 32 E CA -1.035 55.364 56.400 -0.002 0.000 0.796 32 E CB 1.898 31.591 29.700 -0.012 0.000 1.262 32 E HN 0.349 nan 8.360 nan 0.000 0.428 33 K N 1.234 121.624 120.400 -0.017 0.000 2.339 33 K HA 0.520 4.840 4.320 0.001 0.000 0.264 33 K C -1.234 175.356 176.600 -0.016 0.000 0.986 33 K CA -0.158 56.120 56.287 -0.016 0.000 0.866 33 K CB 0.697 33.187 32.500 -0.017 0.000 1.103 33 K HN 0.423 nan 8.250 nan 0.000 0.441 34 I N 1.829 122.392 120.570 -0.013 0.000 2.436 34 I HA 0.219 4.390 4.170 0.001 0.000 0.289 34 I C -0.522 175.590 176.117 -0.008 0.000 1.010 34 I CA -1.117 60.175 61.300 -0.012 0.000 1.098 34 I CB 1.944 39.937 38.000 -0.012 0.000 1.266 34 I HN 0.481 nan 8.210 nan 0.000 0.434 35 D N 5.948 126.343 120.400 -0.008 0.000 2.336 35 D HA 0.074 4.715 4.640 0.001 0.000 0.249 35 D C -0.168 176.132 176.300 0.000 0.000 1.213 35 D CA 0.203 54.200 54.000 -0.004 0.000 0.870 35 D CB 1.603 42.401 40.800 -0.003 0.000 1.076 35 D HN 0.265 nan 8.370 nan 0.000 0.483 36 V N 4.556 124.471 119.914 0.003 0.000 2.933 36 V HA 0.387 4.508 4.120 0.001 0.000 0.374 36 V C 1.377 177.478 176.094 0.011 0.000 1.321 36 V CA 0.646 62.951 62.300 0.008 0.000 1.290 36 V CB -0.335 31.492 31.823 0.007 0.000 1.346 36 V HN 0.897 nan 8.190 nan 0.000 0.560 37 G N 1.018 109.824 108.800 0.010 0.000 2.245 37 G HA2 -0.292 3.669 3.960 0.001 0.000 0.264 37 G HA3 -0.292 3.669 3.960 0.001 0.000 0.264 37 G C 0.281 175.184 174.900 0.006 0.000 0.985 37 G CA 0.762 45.868 45.100 0.011 0.000 0.625 37 G HN 0.613 nan 8.290 nan 0.000 0.536 38 E N -0.016 120.186 120.200 0.003 0.000 2.620 38 E HA 0.618 4.969 4.350 0.001 0.000 0.255 38 E C 1.891 178.490 176.600 -0.001 0.000 1.346 38 E CA -0.281 56.120 56.400 0.000 0.000 1.013 38 E CB 0.350 30.050 29.700 -0.001 0.000 1.131 38 E HN 0.388 nan 8.360 nan 0.000 0.608 39 A N 0.868 123.687 122.820 -0.002 0.000 1.825 39 A HA -0.132 4.189 4.320 0.001 0.000 0.214 39 A C 0.597 178.180 177.584 -0.003 0.000 1.206 39 A CA 1.241 53.277 52.037 -0.002 0.000 0.609 39 A CB -0.428 18.571 19.000 -0.003 0.000 0.851 39 A HN 0.580 nan 8.150 nan 0.000 0.445 40 E N 0.827 121.024 120.200 -0.004 0.000 2.266 40 E HA 0.365 4.716 4.350 0.001 0.000 0.277 40 E C -2.501 174.096 176.600 -0.005 0.000 1.018 40 E CA -2.251 54.146 56.400 -0.005 0.000 0.840 40 E CB 0.761 30.458 29.700 -0.005 0.000 1.082 40 E HN 0.365 nan 8.360 nan 0.000 0.395 41 P HA 0.047 nan 4.420 nan 0.000 0.271 41 P C -0.648 176.648 177.300 -0.007 0.000 1.216 41 P CA 0.004 63.100 63.100 -0.007 0.000 0.776 41 P CB 0.869 32.564 31.700 -0.008 0.000 0.881 42 R N 0.863 121.359 120.500 -0.007 0.000 2.577 42 R HA 0.407 4.747 4.340 0.001 0.000 0.269 42 R C 0.195 176.490 176.300 -0.008 0.000 1.084 42 R CA -0.339 55.757 56.100 -0.007 0.000 1.163 42 R CB 0.378 30.674 30.300 -0.006 0.000 1.100 42 R HN 0.426 nan 8.270 nan 0.000 0.547 43 T N 1.528 116.077 114.554 -0.008 0.000 2.749 43 T HA 0.343 4.694 4.350 0.001 0.000 0.287 43 T C -0.477 174.221 174.700 -0.003 0.000 0.970 43 T CA -0.496 61.598 62.100 -0.009 0.000 0.980 43 T CB 1.160 70.019 68.868 -0.013 0.000 0.924 43 T HN 0.144 nan 8.240 nan 0.000 0.456 44 V N 4.184 124.100 119.914 0.003 0.000 2.531 44 V HA 0.399 4.520 4.120 0.001 0.000 0.301 44 V C -0.234 175.881 176.094 0.036 0.000 1.034 44 V CA -0.867 61.440 62.300 0.012 0.000 0.865 44 V CB 2.100 33.926 31.823 0.005 0.000 0.995 44 V HN 0.692 nan 8.190 nan 0.000 0.424 45 V N 3.880 123.823 119.914 0.047 0.000 2.364 45 V HA 0.471 4.592 4.120 0.001 0.000 0.272 45 V C 0.247 176.392 176.094 0.085 0.000 1.036 45 V CA -0.026 62.328 62.300 0.089 0.000 0.880 45 V CB 1.465 33.352 31.823 0.107 0.000 0.991 45 V HN 0.908 nan 8.190 nan 0.000 0.460 46 S N 3.147 118.922 115.700 0.126 0.000 2.478 46 S HA 0.502 4.973 4.470 0.001 0.000 0.312 46 S C 0.694 175.369 174.600 0.126 0.000 1.094 46 S CA -0.421 57.849 58.200 0.116 0.000 1.081 46 S CB 1.741 65.024 63.200 0.138 0.000 1.007 46 S HN 0.968 nan 8.310 nan 0.000 0.475 47 G N 2.180 111.029 108.800 0.082 0.000 3.316 47 G HA2 0.356 4.316 3.960 0.001 0.000 0.255 47 G HA3 0.356 4.316 3.960 0.001 0.000 0.255 47 G C 0.227 175.236 174.900 0.183 0.000 0.880 47 G CA -0.096 45.058 45.100 0.089 0.000 1.956 47 G HN 0.708 nan 8.290 nan 0.000 0.634 48 L N 0.634 121.975 121.223 0.196 0.000 2.858 48 L HA 0.116 4.457 4.340 0.001 0.000 0.251 48 L C 2.170 179.196 176.870 0.259 0.000 1.149 48 L CA -0.196 54.852 54.840 0.346 0.000 0.955 48 L CB 0.527 42.784 42.059 0.330 0.000 1.289 48 L HN 0.187 nan 8.230 nan 0.000 0.542 49 V N 0.199 119.974 119.914 -0.231 0.000 2.231 49 V HA -0.360 3.760 4.120 0.001 0.000 0.248 49 V C 2.007 178.026 176.094 -0.125 0.000 1.054 49 V CA 2.034 64.038 62.300 -0.495 0.000 1.015 49 V CB -0.424 31.017 31.823 -0.636 0.000 0.638 49 V HN 0.541 nan 8.190 nan 0.000 0.444 50 Q N -1.624 118.062 119.800 -0.190 0.000 2.466 50 Q HA 0.043 4.384 4.340 0.001 0.000 0.210 50 Q C 1.397 177.147 176.000 -0.417 0.000 0.961 50 Q CA 0.816 56.433 55.803 -0.311 0.000 0.953 50 Q CB 0.057 28.539 28.738 -0.428 0.000 1.011 50 Q HN 0.695 nan 8.270 nan 0.000 0.516 51 F N -1.930 118.030 119.950 0.017 0.000 2.532 51 F HA 0.154 4.682 4.527 0.001 0.000 0.276 51 F C 0.464 176.301 175.800 0.061 0.000 0.911 51 F CA -0.192 57.829 58.000 0.035 0.000 1.196 51 F CB 0.691 39.712 39.000 0.035 0.000 1.087 51 F HN -0.309 nan 8.300 nan 0.000 0.775 52 V N 2.842 122.949 119.914 0.322 0.000 2.448 52 V HA 0.361 4.482 4.120 0.001 0.000 0.295 52 V C -2.337 173.895 176.094 0.231 0.000 1.025 52 V CA -2.090 60.344 62.300 0.224 0.000 0.859 52 V CB 1.411 33.343 31.823 0.183 0.000 0.988 52 V HN -0.088 nan 8.190 nan 0.000 0.431 53 P HA 0.068 nan 4.420 nan 0.000 0.267 53 P C 0.558 177.893 177.300 0.058 0.000 1.205 53 P CA -0.122 63.051 63.100 0.122 0.000 0.765 53 P CB 1.052 32.793 31.700 0.068 0.000 0.828 54 K N 3.784 124.210 120.400 0.044 0.000 2.189 54 K HA -0.226 4.094 4.320 0.001 0.000 0.207 54 K C 1.685 178.207 176.600 -0.130 0.000 1.046 54 K CA 2.108 58.284 56.287 -0.186 0.000 0.928 54 K CB -0.023 32.408 32.500 -0.116 0.000 0.720 54 K HN 0.563 nan 8.250 nan 0.000 0.458 55 E N -0.173 119.998 120.200 -0.048 0.000 2.347 55 E HA -0.174 4.177 4.350 0.001 0.000 0.196 55 E C 0.822 177.400 176.600 -0.038 0.000 1.008 55 E CA 0.966 57.343 56.400 -0.038 0.000 0.852 55 E CB 0.042 29.734 29.700 -0.013 0.000 0.783 55 E HN 0.502 nan 8.360 nan 0.000 0.505 56 E N 0.374 120.554 120.200 -0.033 0.000 2.479 56 E HA 0.127 4.478 4.350 0.001 0.000 0.193 56 E C 1.579 178.154 176.600 -0.042 0.000 1.049 56 E CA -0.020 56.366 56.400 -0.023 0.000 0.870 56 E CB 0.363 30.064 29.700 0.002 0.000 0.944 56 E HN 0.342 nan 8.360 nan 0.000 0.492 57 L N 0.152 121.325 121.223 -0.084 0.000 2.609 57 L HA 0.108 4.449 4.340 0.001 0.000 0.230 57 L C 0.946 177.758 176.870 -0.097 0.000 1.087 57 L CA -0.033 54.745 54.840 -0.103 0.000 0.874 57 L CB 0.472 42.420 42.059 -0.186 0.000 1.114 57 L HN -0.009 nan 8.230 nan 0.000 0.488 58 Q N 1.556 121.300 119.800 -0.094 0.000 2.271 58 Q HA -0.015 4.326 4.340 0.001 0.000 0.273 58 Q C -0.206 175.765 176.000 -0.048 0.000 1.051 58 Q CA 0.732 56.492 55.803 -0.073 0.000 0.901 58 Q CB 0.636 29.335 28.738 -0.064 0.000 1.174 58 Q HN 0.265 nan 8.270 nan 0.000 0.385 59 D N 1.343 121.718 120.400 -0.041 0.000 3.041 59 D HA -0.216 4.425 4.640 0.001 0.000 0.220 59 D C 0.094 176.378 176.300 -0.027 0.000 1.157 59 D CA 0.717 54.700 54.000 -0.029 0.000 0.876 59 D CB -0.568 40.217 40.800 -0.024 0.000 1.107 59 D HN 0.522 nan 8.370 nan 0.000 0.422 60 R N 0.643 121.123 120.500 -0.033 0.000 2.459 60 R HA 0.505 4.846 4.340 0.001 0.000 0.281 60 R C 0.076 176.361 176.300 -0.025 0.000 1.050 60 R CA -0.470 55.612 56.100 -0.029 0.000 1.055 60 R CB 0.712 30.991 30.300 -0.034 0.000 1.045 60 R HN 0.038 nan 8.270 nan 0.000 0.495 61 L N 5.448 126.658 121.223 -0.021 0.000 2.276 61 L HA 0.326 4.667 4.340 0.001 0.000 0.286 61 L C 0.104 176.959 176.870 -0.025 0.000 1.061 61 L CA -0.620 54.208 54.840 -0.019 0.000 0.807 61 L CB 1.350 43.400 42.059 -0.015 0.000 1.177 61 L HN 0.489 nan 8.230 nan 0.000 0.429 62 V N 1.716 121.614 119.914 -0.026 0.000 3.164 62 V HA 0.656 4.776 4.120 0.001 0.000 0.313 62 V C -0.430 175.641 176.094 -0.038 0.000 1.188 62 V CA -0.784 61.495 62.300 -0.035 0.000 1.058 62 V CB 2.298 34.101 31.823 -0.033 0.000 1.110 62 V HN 0.307 nan 8.190 nan 0.000 0.453 63 V N 1.253 121.134 119.914 -0.055 0.000 2.378 63 V HA 0.604 4.725 4.120 0.001 0.000 0.288 63 V C -0.329 175.730 176.094 -0.058 0.000 1.016 63 V CA -0.333 61.928 62.300 -0.065 0.000 0.840 63 V CB 1.318 33.071 31.823 -0.118 0.000 0.994 63 V HN 0.752 nan 8.190 nan 0.000 0.431 64 V N 5.718 125.613 119.914 -0.031 0.000 2.555 64 V HA 0.489 4.610 4.120 0.001 0.000 0.302 64 V C -0.374 175.716 176.094 -0.008 0.000 1.038 64 V CA -0.830 61.456 62.300 -0.023 0.000 0.887 64 V CB 1.987 33.803 31.823 -0.012 0.000 0.991 64 V HN 0.645 nan 8.190 nan 0.000 0.434 65 L N 4.040 125.252 121.223 -0.018 0.000 2.265 65 L HA 0.414 4.755 4.340 0.001 0.000 0.288 65 L C 0.485 177.353 176.870 -0.003 0.000 1.058 65 L CA 0.432 55.273 54.840 0.002 0.000 0.809 65 L CB 0.744 42.785 42.059 -0.030 0.000 1.179 65 L HN 0.874 nan 8.230 nan 0.000 0.429 66 C N 2.447 121.758 119.300 0.018 0.000 3.019 66 C HA 0.215 4.676 4.460 0.001 0.000 0.295 66 C C 1.358 176.354 174.990 0.009 0.000 1.256 66 C CA -0.043 58.981 59.018 0.010 0.000 1.706 66 C CB -0.760 26.990 27.740 0.017 0.000 2.153 66 C HN 0.910 nan 8.230 nan 0.000 0.618 67 N N 1.330 120.041 118.700 0.019 0.000 2.455 67 N HA 0.187 4.928 4.740 0.001 0.000 0.258 67 N C -0.432 175.083 175.510 0.009 0.000 1.158 67 N CA 0.178 53.238 53.050 0.017 0.000 0.893 67 N CB -0.231 38.274 38.487 0.029 0.000 1.173 67 N HN 0.448 nan 8.380 nan 0.000 0.503 68 L N 0.180 121.397 121.223 -0.009 0.000 2.357 68 L HA 0.303 4.644 4.340 0.001 0.000 0.273 68 L C 0.754 177.613 176.870 -0.017 0.000 1.080 68 L CA -0.913 53.912 54.840 -0.025 0.000 0.803 68 L CB 1.462 43.485 42.059 -0.060 0.000 1.174 68 L HN 0.124 nan 8.230 nan 0.000 0.443 69 K N 3.714 124.104 120.400 -0.015 0.000 2.379 69 K HA 0.215 4.536 4.320 0.001 0.000 0.284 69 K C -2.294 174.298 176.600 -0.013 0.000 1.044 69 K CA -1.318 54.964 56.287 -0.010 0.000 0.974 69 K CB 0.763 33.260 32.500 -0.005 0.000 0.962 69 K HN 0.184 nan 8.250 nan 0.000 0.474 70 P HA -0.063 nan 4.420 nan 0.000 0.264 70 P C -1.196 176.100 177.300 -0.006 0.000 1.183 70 P CA 0.323 63.418 63.100 -0.008 0.000 0.763 70 P CB 0.605 32.302 31.700 -0.005 0.000 0.807 71 Q N 2.320 122.117 119.800 -0.006 0.000 2.347 71 Q HA 0.306 4.647 4.340 0.001 0.000 0.271 71 Q C -0.483 175.522 176.000 0.008 0.000 1.064 71 Q CA -0.738 55.064 55.803 -0.001 0.000 0.800 71 Q CB 2.647 31.381 28.738 -0.007 0.000 1.304 71 Q HN 0.371 nan 8.270 nan 0.000 0.438 72 K N 2.137 122.545 120.400 0.014 0.000 2.276 72 K HA 0.468 4.789 4.320 0.001 0.000 0.283 72 K C -0.163 176.461 176.600 0.039 0.000 1.044 72 K CA 0.152 56.455 56.287 0.027 0.000 0.944 72 K CB 0.764 33.278 32.500 0.024 0.000 1.012 72 K HN 0.407 nan 8.250 nan 0.000 0.472 73 M N 2.951 122.594 119.600 0.071 0.000 2.093 73 M HA 0.270 4.751 4.480 0.001 0.000 0.297 73 M C -0.503 175.896 176.300 0.165 0.000 0.938 73 M CA -0.672 54.679 55.300 0.085 0.000 0.920 73 M CB 1.778 34.429 32.600 0.085 0.000 1.517 73 M HN 0.461 nan 8.290 nan 0.000 0.427 74 R N 1.722 122.269 120.500 0.079 0.000 3.416 74 R HA -0.208 4.133 4.340 0.001 0.000 0.263 74 R C 0.774 177.202 176.300 0.212 0.000 1.053 74 R CA 1.267 57.412 56.100 0.075 0.000 0.705 74 R CB -2.456 27.735 30.300 -0.181 0.000 1.124 74 R HN 1.256 nan 8.270 nan 0.000 0.444 75 G N -3.111 105.766 108.800 0.129 0.000 2.284 75 G HA2 -0.321 3.639 3.960 0.001 0.000 0.230 75 G HA3 -0.321 3.639 3.960 0.001 0.000 0.230 75 G C 0.139 175.071 174.900 0.053 0.000 1.021 75 G CA -0.184 44.970 45.100 0.090 0.000 0.619 75 G HN 0.396 nan 8.290 nan 0.000 0.510 76 V N 1.661 121.613 119.914 0.063 0.000 2.481 76 V HA 0.545 4.666 4.120 0.001 0.000 0.286 76 V C 0.475 176.579 176.094 0.017 0.000 1.042 76 V CA -0.507 61.780 62.300 -0.021 0.000 0.928 76 V CB 1.792 33.517 31.823 -0.163 0.000 0.986 76 V HN 0.414 nan 8.190 nan 0.000 0.462 77 E N 2.775 122.974 120.200 -0.001 0.000 2.194 77 E HA 0.272 4.623 4.350 0.001 0.000 0.284 77 E C -0.388 176.213 176.600 0.002 0.000 1.035 77 E CA -0.131 56.272 56.400 0.005 0.000 0.836 77 E CB 0.970 30.670 29.700 -0.001 0.000 1.070 77 E HN 0.674 nan 8.360 nan 0.000 0.401 78 S N 3.365 119.070 115.700 0.008 0.000 2.525 78 S HA 0.133 4.604 4.470 0.001 0.000 0.278 78 S C 0.221 174.818 174.600 -0.004 0.000 1.234 78 S CA -0.374 57.828 58.200 0.005 0.000 1.058 78 S CB 0.947 64.153 63.200 0.009 0.000 0.983 78 S HN 0.624 nan 8.310 nan 0.000 0.495 79 Q N 2.467 122.263 119.800 -0.007 0.000 2.179 79 Q HA 0.379 4.720 4.340 0.001 0.000 0.213 79 Q C 0.486 176.479 176.000 -0.013 0.000 0.833 79 Q CA -0.373 55.424 55.803 -0.009 0.000 0.990 79 Q CB 1.110 29.843 28.738 -0.007 0.000 1.132 79 Q HN 0.758 nan 8.270 nan 0.000 0.493 80 G N 0.302 109.091 108.800 -0.017 0.000 2.368 80 G HA2 0.475 4.436 3.960 0.001 0.000 0.293 80 G HA3 0.475 4.436 3.960 0.001 0.000 0.293 80 G C -1.717 173.164 174.900 -0.032 0.000 1.467 80 G CA -0.712 44.374 45.100 -0.024 0.000 0.804 80 G HN -0.100 nan 8.290 nan 0.000 0.535 81 M N 0.545 120.117 119.600 -0.047 0.000 2.518 81 M HA 0.484 4.964 4.480 0.001 0.000 0.300 81 M C -0.401 175.866 176.300 -0.054 0.000 1.175 81 M CA -0.677 54.589 55.300 -0.056 0.000 0.890 81 M CB 1.785 34.327 32.600 -0.097 0.000 1.710 81 M HN 0.425 nan 8.290 nan 0.000 0.453 82 L N 2.976 124.172 121.223 -0.045 0.000 2.349 82 L HA 0.414 4.755 4.340 0.001 0.000 0.275 82 L C -0.303 176.527 176.870 -0.066 0.000 1.115 82 L CA -0.497 54.314 54.840 -0.049 0.000 0.820 82 L CB 0.470 42.508 42.059 -0.034 0.000 1.135 82 L HN 0.516 nan 8.230 nan 0.000 0.445 83 L N 2.880 124.053 121.223 -0.083 0.000 2.305 83 L HA 0.384 4.724 4.340 0.001 0.000 0.281 83 L C -0.423 176.381 176.870 -0.110 0.000 1.085 83 L CA -0.228 54.552 54.840 -0.101 0.000 0.813 83 L CB 1.316 43.272 42.059 -0.173 0.000 1.157 83 L HN 0.707 nan 8.230 nan 0.000 0.436 84 C N 1.878 121.121 119.300 -0.096 0.000 3.044 84 C HA 0.835 5.295 4.460 0.001 0.000 0.315 84 C C 0.296 175.228 174.990 -0.096 0.000 1.320 84 C CA -0.943 58.014 59.018 -0.103 0.000 1.582 84 C CB 1.737 29.407 27.740 -0.117 0.000 2.039 84 C HN 0.849 nan 8.230 nan 0.000 0.466 85 A N 1.460 124.224 122.820 -0.092 0.000 2.305 85 A HA 0.854 5.175 4.320 0.001 0.000 0.322 85 A C -0.142 177.400 177.584 -0.071 0.000 1.187 85 A CA -0.120 51.876 52.037 -0.069 0.000 0.825 85 A CB 0.496 19.461 19.000 -0.058 0.000 1.164 85 A HN 1.328 nan 8.150 nan 0.000 0.498 86 S N 1.165 116.838 115.700 -0.045 0.000 2.541 86 S HA 0.800 5.271 4.470 0.001 0.000 0.271 86 S C -0.969 173.625 174.600 -0.010 0.000 1.133 86 S CA -0.551 57.620 58.200 -0.049 0.000 0.876 86 S CB 1.119 64.277 63.200 -0.071 0.000 1.105 86 S HN 0.595 nan 8.310 nan 0.000 0.470 87 I N 1.500 122.070 120.570 -0.001 0.000 2.512 87 I HA 0.330 4.501 4.170 0.001 0.000 0.287 87 I C -0.791 175.344 176.117 0.031 0.000 1.069 87 I CA -0.519 60.791 61.300 0.018 0.000 1.056 87 I CB 2.154 40.166 38.000 0.019 0.000 1.229 87 I HN 0.622 nan 8.210 nan 0.000 0.429 88 E N 5.741 125.961 120.200 0.032 0.000 1.893 88 E HA 0.319 4.670 4.350 0.001 0.000 0.269 88 E C 0.254 176.876 176.600 0.036 0.000 1.129 88 E CA -0.080 56.344 56.400 0.040 0.000 0.904 88 E CB 1.427 31.149 29.700 0.036 0.000 1.077 88 E HN 0.820 nan 8.360 nan 0.000 0.407 89 G N 1.466 110.291 108.800 0.042 0.000 2.890 89 G HA2 0.189 4.150 3.960 0.001 0.000 0.189 89 G HA3 0.189 4.150 3.960 0.001 0.000 0.189 89 G C 0.947 175.867 174.900 0.033 0.000 1.342 89 G CA -0.614 44.507 45.100 0.034 0.000 1.026 89 G HN 0.526 nan 8.290 nan 0.000 0.579 90 I N -0.751 119.836 120.570 0.028 0.000 2.423 90 I HA -0.037 4.134 4.170 0.001 0.000 0.254 90 I C -0.285 175.847 176.117 0.026 0.000 1.151 90 I CA 1.018 62.331 61.300 0.022 0.000 1.421 90 I CB -0.062 37.948 38.000 0.017 0.000 1.079 90 I HN 0.131 nan 8.210 nan 0.000 0.431 91 N N 0.633 119.356 118.700 0.038 0.000 2.329 91 N HA 0.340 5.081 4.740 0.001 0.000 0.282 91 N C -1.106 174.459 175.510 0.091 0.000 1.198 91 N CA -0.649 52.430 53.050 0.049 0.000 0.790 91 N CB 1.503 40.010 38.487 0.032 0.000 1.579 91 N HN 0.055 nan 8.380 nan 0.000 0.475 92 R N 0.817 121.403 120.500 0.142 0.000 2.734 92 R HA 0.134 4.475 4.340 0.001 0.000 0.266 92 R C -0.152 176.317 176.300 0.282 0.000 1.044 92 R CA 0.317 56.547 56.100 0.217 0.000 1.128 92 R CB 0.424 30.933 30.300 0.347 0.000 1.010 92 R HN 0.440 nan 8.270 nan 0.000 0.461 93 Q N 0.965 120.869 119.800 0.174 0.000 2.274 93 Q HA 0.434 4.775 4.340 0.001 0.000 0.268 93 Q C -1.508 174.473 176.000 -0.031 0.000 1.015 93 Q CA -0.609 55.272 55.803 0.130 0.000 0.775 93 Q CB 2.722 31.504 28.738 0.074 0.000 1.256 93 Q HN 0.273 nan 8.270 nan 0.000 0.442 94 V N 1.687 121.527 119.914 -0.124 0.000 2.925 94 V HA 0.545 4.666 4.120 0.001 0.000 0.311 94 V C -0.933 175.070 176.094 -0.150 0.000 1.104 94 V CA -0.823 61.298 62.300 -0.298 0.000 0.954 94 V CB 2.462 33.801 31.823 -0.807 0.000 1.022 94 V HN 0.752 nan 8.190 nan 0.000 0.427 95 E N 3.991 124.119 120.200 -0.120 0.000 2.321 95 E HA 0.423 4.773 4.350 0.001 0.000 0.278 95 E C -2.965 173.589 176.600 -0.076 0.000 0.902 95 E CA -1.789 54.573 56.400 -0.063 0.000 0.758 95 E CB 3.354 33.033 29.700 -0.035 0.000 1.213 95 E HN 0.460 nan 8.360 nan 0.000 0.426 96 P HA 0.139 nan 4.420 nan 0.000 0.277 96 P C -0.274 176.985 177.300 -0.069 0.000 1.240 96 P CA -0.357 62.704 63.100 -0.065 0.000 0.798 96 P CB 0.993 32.667 31.700 -0.044 0.000 0.979 97 L N 2.198 123.367 121.223 -0.091 0.000 2.456 97 L HA 0.173 4.514 4.340 0.001 0.000 0.272 97 L C 0.676 177.498 176.870 -0.080 0.000 1.189 97 L CA 0.339 55.117 54.840 -0.103 0.000 0.846 97 L CB -0.086 41.877 42.059 -0.161 0.000 1.111 97 L HN 0.257 nan 8.230 nan 0.000 0.475 98 D N 3.297 123.657 120.400 -0.067 0.000 2.256 98 D HA 0.379 5.019 4.640 0.001 0.000 0.240 98 D C -2.338 173.932 176.300 -0.049 0.000 1.062 98 D CA -1.280 52.690 54.000 -0.050 0.000 0.832 98 D CB 1.857 42.635 40.800 -0.036 0.000 1.135 98 D HN 0.187 nan 8.370 nan 0.000 0.484 99 P HA 0.241 nan 4.420 nan 0.000 0.276 99 P C -2.511 174.774 177.300 -0.026 0.000 1.261 99 P CA -1.343 61.735 63.100 -0.036 0.000 0.800 99 P CB -0.089 31.596 31.700 -0.025 0.000 1.066 100 P HA 0.049 nan 4.420 nan 0.000 0.267 100 P C -0.530 176.765 177.300 -0.009 0.000 1.205 100 P CA 0.072 63.163 63.100 -0.015 0.000 0.765 100 P CB 0.094 31.786 31.700 -0.013 0.000 0.828 101 A N 3.274 126.089 122.820 -0.008 0.000 2.581 101 A HA 0.288 4.609 4.320 0.001 0.000 0.257 101 A C 1.555 179.138 177.584 -0.001 0.000 1.022 101 A CA 0.951 52.985 52.037 -0.005 0.000 0.812 101 A CB -1.660 17.337 19.000 -0.005 0.000 0.918 101 A HN 0.973 nan 8.150 nan 0.000 0.516 102 G N 2.318 111.117 108.800 -0.001 0.000 2.141 102 G HA2 -0.172 3.789 3.960 0.001 0.000 0.231 102 G HA3 -0.172 3.789 3.960 0.001 0.000 0.231 102 G C 0.441 175.345 174.900 0.007 0.000 0.984 102 G CA 0.278 45.379 45.100 0.003 0.000 0.660 102 G HN 1.273 nan 8.290 nan 0.000 0.525 103 S N -0.046 115.658 115.700 0.007 0.000 2.580 103 S HA 0.614 5.085 4.470 0.001 0.000 0.266 103 S C 0.741 175.350 174.600 0.015 0.000 1.354 103 S CA 0.351 58.559 58.200 0.014 0.000 1.008 103 S CB 1.448 64.655 63.200 0.012 0.000 0.898 103 S HN 1.660 nan 8.310 nan 0.000 0.555 104 A N 1.827 124.661 122.820 0.024 0.000 2.324 104 A HA 0.655 4.976 4.320 0.001 0.000 0.330 104 A C -2.776 174.823 177.584 0.026 0.000 1.165 104 A CA -2.142 49.909 52.037 0.023 0.000 0.813 104 A CB 0.096 19.112 19.000 0.027 0.000 1.197 104 A HN 0.471 nan 8.150 nan 0.000 0.484 105 P HA 0.250 nan 4.420 nan 0.000 0.262 105 P C 1.023 178.338 177.300 0.026 0.000 1.199 105 P CA 2.132 65.243 63.100 0.018 0.000 0.763 105 P CB 0.634 32.340 31.700 0.010 0.000 0.790 106 G N 2.187 111.007 108.800 0.034 0.000 2.194 106 G HA2 -0.240 3.720 3.960 0.001 0.000 0.236 106 G HA3 -0.240 3.720 3.960 0.001 0.000 0.236 106 G C 0.293 175.236 174.900 0.071 0.000 0.987 106 G CA -0.223 44.902 45.100 0.042 0.000 0.635 106 G HN 0.579 nan 8.290 nan 0.000 0.520 107 E N 1.226 121.474 120.200 0.080 0.000 2.465 107 E HA 0.228 4.579 4.350 0.001 0.000 0.260 107 E C 0.626 177.344 176.600 0.197 0.000 0.980 107 E CA -0.223 56.251 56.400 0.122 0.000 0.927 107 E CB -0.139 29.620 29.700 0.099 0.000 0.934 107 E HN 0.467 nan 8.360 nan 0.000 0.459 108 H N 3.495 122.638 119.070 0.122 0.000 3.107 108 H HA 0.122 4.679 4.556 0.002 0.000 0.301 108 H C -0.723 174.785 175.328 0.301 0.000 0.981 108 H CA -0.492 55.666 56.048 0.182 0.000 1.443 108 H CB 0.428 30.284 29.762 0.157 0.000 1.479 108 H HN 0.179 nan 8.280 nan 0.000 0.564 109 V N 7.688 127.802 119.914 0.335 0.000 2.483 109 V HA 0.307 4.428 4.120 0.001 0.000 0.295 109 V C -0.452 175.730 176.094 0.148 0.000 1.035 109 V CA -0.324 62.055 62.300 0.132 0.000 0.896 109 V CB 0.865 32.745 31.823 0.095 0.000 0.986 109 V HN 0.661 nan 8.190 nan 0.000 0.447 110 F N 2.580 122.471 119.950 -0.098 0.000 2.711 110 F HA 0.824 5.352 4.527 0.001 0.000 0.313 110 F C -1.013 174.727 175.800 -0.100 0.000 1.141 110 F CA -1.432 56.501 58.000 -0.113 0.000 0.941 110 F CB 1.263 40.046 39.000 -0.363 0.000 1.349 110 F HN 0.146 nan 8.300 nan 0.000 0.464 111 V N 2.009 121.882 119.914 -0.068 0.000 2.465 111 V HA 0.265 4.385 4.120 0.001 0.000 0.279 111 V C 0.295 176.482 176.094 0.154 0.000 1.045 111 V CA -0.993 61.154 62.300 -0.256 0.000 0.938 111 V CB 1.183 32.763 31.823 -0.406 0.000 0.986 111 V HN 0.817 nan 8.190 nan 0.000 0.467 112 K N 3.263 123.706 120.400 0.072 0.000 2.504 112 K HA 0.159 4.480 4.320 0.001 0.000 0.278 112 K C 1.230 177.939 176.600 0.181 0.000 1.025 112 K CA 1.271 57.668 56.287 0.183 0.000 1.093 112 K CB -0.185 32.364 32.500 0.081 0.000 0.873 112 K HN 1.135 nan 8.250 nan 0.000 0.483 113 G N 3.664 112.533 108.800 0.115 0.000 2.195 113 G HA2 -0.274 3.686 3.960 0.001 0.000 0.246 113 G HA3 -0.274 3.686 3.960 0.001 0.000 0.246 113 G C -0.133 174.584 174.900 -0.305 0.000 0.984 113 G CA 0.273 45.312 45.100 -0.101 0.000 0.633 113 G HN 0.664 nan 8.290 nan 0.000 0.525 114 Y N 0.335 120.671 120.300 0.061 0.000 2.634 114 Y HA 0.469 5.019 4.550 0.001 0.000 0.292 114 Y C 1.356 177.267 175.900 0.017 0.000 0.996 114 Y CA 0.054 58.162 58.100 0.013 0.000 1.165 114 Y CB 0.645 39.074 38.460 -0.052 0.000 1.194 114 Y HN 0.375 nan 8.280 nan 0.000 0.585 115 E N 0.437 120.629 120.200 -0.012 0.000 2.190 115 E HA -0.048 4.303 4.350 0.001 0.000 0.191 115 E C 1.318 177.871 176.600 -0.079 0.000 0.978 115 E CA 0.638 56.843 56.400 -0.325 0.000 0.839 115 E CB 0.403 29.556 29.700 -0.911 0.000 0.787 115 E HN 0.431 nan 8.360 nan 0.000 0.473 116 K N 0.300 120.668 120.400 -0.052 0.000 2.365 116 K HA 0.080 4.401 4.320 0.001 0.000 0.197 116 K C 0.950 177.558 176.600 0.014 0.000 1.042 116 K CA 0.329 56.602 56.287 -0.023 0.000 0.987 116 K CB 0.293 32.767 32.500 -0.044 0.000 0.779 116 K HN 0.008 nan 8.250 nan 0.000 0.484 117 G N 1.460 110.292 108.800 0.054 0.000 2.554 117 G HA2 -0.063 3.898 3.960 0.001 0.000 0.238 117 G HA3 -0.063 3.898 3.960 0.001 0.000 0.238 117 G C -0.691 174.231 174.900 0.038 0.000 1.259 117 G CA -0.234 44.900 45.100 0.056 0.000 0.843 117 G HN 0.185 nan 8.290 nan 0.000 0.582 118 Q N 1.446 121.257 119.800 0.018 0.000 2.256 118 Q HA 0.234 4.575 4.340 0.001 0.000 0.254 118 Q C -2.013 173.995 176.000 0.012 0.000 0.916 118 Q CA -1.440 54.362 55.803 -0.001 0.000 0.932 118 Q CB 1.539 30.272 28.738 -0.008 0.000 1.207 118 Q HN 0.351 nan 8.270 nan 0.000 0.426 119 P HA -0.033 nan 4.420 nan 0.000 0.271 119 P C -1.018 176.292 177.300 0.018 0.000 1.233 119 P CA -0.184 62.931 63.100 0.025 0.000 0.789 119 P CB 0.547 32.261 31.700 0.023 0.000 0.951 120 D N 0.220 120.634 120.400 0.025 0.000 2.372 120 D HA -0.012 4.629 4.640 0.001 0.000 0.243 120 D C 1.278 177.588 176.300 0.016 0.000 1.121 120 D CA -0.070 53.942 54.000 0.020 0.000 0.898 120 D CB 0.298 41.113 40.800 0.025 0.000 1.202 120 D HN 0.475 nan 8.370 nan 0.000 0.428 121 E N 0.943 121.149 120.200 0.010 0.000 2.118 121 E HA -0.211 4.140 4.350 0.001 0.000 0.195 121 E C -0.078 176.527 176.600 0.009 0.000 0.992 121 E CA 1.134 57.538 56.400 0.007 0.000 0.804 121 E CB 0.340 30.043 29.700 0.004 0.000 0.741 121 E HN 0.536 nan 8.360 nan 0.000 0.458 122 E N -0.469 119.739 120.200 0.012 0.000 2.406 122 E HA 0.167 4.517 4.350 0.001 0.000 0.297 122 E C -1.322 175.289 176.600 0.018 0.000 0.917 122 E CA -0.384 56.024 56.400 0.013 0.000 0.795 122 E CB 0.774 30.479 29.700 0.007 0.000 1.285 122 E HN 0.068 nan 8.360 nan 0.000 0.400 123 L N 4.117 125.354 121.223 0.024 0.000 2.559 123 L HA 0.112 4.453 4.340 0.001 0.000 0.274 123 L C 0.198 177.084 176.870 0.026 0.000 1.205 123 L CA 0.609 55.470 54.840 0.035 0.000 0.907 123 L CB 0.058 42.146 42.059 0.049 0.000 1.153 123 L HN 0.376 nan 8.230 nan 0.000 0.490 124 K N 5.239 125.657 120.400 0.029 0.000 2.264 124 K HA 0.225 4.546 4.320 0.001 0.000 0.277 124 K C -1.659 174.958 176.600 0.029 0.000 1.067 124 K CA -1.641 54.660 56.287 0.023 0.000 0.900 124 K CB 1.333 33.845 32.500 0.020 0.000 1.124 124 K HN 0.245 nan 8.250 nan 0.000 0.469 125 P HA -0.272 nan 4.420 nan 0.000 0.217 125 P C 0.625 177.944 177.300 0.031 0.000 1.162 125 P CA 1.513 64.630 63.100 0.028 0.000 0.901 125 P CB 0.257 31.968 31.700 0.017 0.000 0.793 126 K N -0.785 119.629 120.400 0.024 0.000 2.113 126 K HA -0.197 4.124 4.320 0.001 0.000 0.208 126 K C 1.913 178.528 176.600 0.024 0.000 1.047 126 K CA 1.458 57.758 56.287 0.022 0.000 0.928 126 K CB -0.221 32.288 32.500 0.017 0.000 0.716 126 K HN -0.015 nan 8.250 nan 0.000 0.446 127 K N 0.824 121.240 120.400 0.027 0.000 2.288 127 K HA 0.002 4.322 4.320 0.001 0.000 0.201 127 K C 0.090 176.710 176.600 0.034 0.000 1.048 127 K CA 0.621 56.924 56.287 0.027 0.000 0.956 127 K CB 0.174 32.690 32.500 0.026 0.000 0.746 127 K HN -0.012 nan 8.250 nan 0.000 0.461 128 K N -0.449 119.981 120.400 0.049 0.000 3.016 128 K HA -0.189 4.132 4.320 0.001 0.000 0.262 128 K C 0.929 177.566 176.600 0.062 0.000 1.043 128 K CA 0.797 57.124 56.287 0.066 0.000 0.761 128 K CB -2.586 29.942 32.500 0.046 0.000 1.230 128 K HN 0.181 nan 8.250 nan 0.000 0.485 129 V N -0.076 119.877 119.914 0.065 0.000 2.392 129 V HA -0.253 3.868 4.120 0.001 0.000 0.249 129 V C 1.939 178.051 176.094 0.029 0.000 1.059 129 V CA 2.392 64.715 62.300 0.037 0.000 1.051 129 V CB -0.365 31.484 31.823 0.044 0.000 0.658 129 V HN 0.441 nan 8.190 nan 0.000 0.455 130 F N 1.869 121.813 119.950 -0.011 0.000 2.128 130 F HA -0.098 4.429 4.527 0.001 0.000 0.295 130 F C 2.502 178.279 175.800 -0.039 0.000 1.100 130 F CA 2.045 60.045 58.000 -0.000 0.000 1.260 130 F CB -0.332 38.693 39.000 0.042 0.000 1.009 130 F HN 0.368 nan 8.300 nan 0.000 0.476 131 E N 0.752 120.989 120.200 0.062 0.000 2.153 131 E HA -0.217 4.134 4.350 0.001 0.000 0.194 131 E C 1.928 178.425 176.600 -0.172 0.000 0.988 131 E CA 1.280 57.656 56.400 -0.040 0.000 0.811 131 E CB -0.769 28.981 29.700 0.083 0.000 0.746 131 E HN 0.487 nan 8.360 nan 0.000 0.466 132 K N 0.631 120.953 120.400 -0.131 0.000 2.097 132 K HA 0.018 4.339 4.320 0.001 0.000 0.205 132 K C 2.406 178.888 176.600 -0.197 0.000 1.050 132 K CA 0.824 57.039 56.287 -0.121 0.000 0.938 132 K CB -0.104 32.361 32.500 -0.058 0.000 0.718 132 K HN 0.095 nan 8.250 nan 0.000 0.442 133 L N 0.792 121.810 121.223 -0.342 0.000 2.109 133 L HA -0.148 4.192 4.340 0.001 0.000 0.207 133 L C 2.745 179.013 176.870 -1.004 0.000 1.086 133 L CA 0.978 55.532 54.840 -0.477 0.000 0.760 133 L CB -0.302 41.384 42.059 -0.622 0.000 0.910 133 L HN 0.263 nan 8.230 nan 0.000 0.437 134 Q N 0.473 119.591 119.800 -1.137 0.000 2.234 134 Q HA -0.224 4.117 4.340 0.001 0.000 0.206 134 Q C 2.187 177.952 176.000 -0.392 0.000 0.980 134 Q CA 1.527 56.756 55.803 -0.957 0.000 0.869 134 Q CB -0.050 28.369 28.738 -0.531 0.000 0.912 134 Q HN 0.507 nan 8.270 nan 0.000 0.436 135 A N 0.572 123.219 122.820 -0.289 0.000 2.076 135 A HA -0.167 4.154 4.320 0.001 0.000 0.220 135 A C 1.155 178.654 177.584 -0.142 0.000 1.160 135 A CA 1.646 53.593 52.037 -0.151 0.000 0.653 135 A CB -0.082 18.845 19.000 -0.122 0.000 0.801 135 A HN 0.455 nan 8.150 nan 0.000 0.455 136 D N -1.590 118.688 120.400 -0.203 0.000 2.462 136 D HA 0.214 4.855 4.640 0.001 0.000 0.221 136 D C -0.825 175.496 176.300 0.035 0.000 1.173 136 D CA -0.192 53.679 54.000 -0.215 0.000 0.831 136 D CB 0.162 40.627 40.800 -0.557 0.000 1.001 136 D HN 0.210 nan 8.370 nan 0.000 0.499 137 F N 1.751 121.737 119.950 0.060 0.000 2.384 137 F HA 0.443 4.971 4.527 0.002 0.000 0.338 137 F C 0.699 176.538 175.800 0.065 0.000 1.103 137 F CA -0.788 57.294 58.000 0.137 0.000 1.157 137 F CB 1.086 40.156 39.000 0.116 0.000 1.167 137 F HN -0.323 nan 8.300 nan 0.000 0.529 138 K N 2.534 123.094 120.400 0.266 0.000 2.610 138 K HA 0.415 4.736 4.320 0.001 0.000 0.278 138 K C -2.040 174.615 176.600 0.090 0.000 0.964 138 K CA -0.690 55.677 56.287 0.133 0.000 0.859 138 K CB 1.595 34.147 32.500 0.087 0.000 1.434 138 K HN 0.312 nan 8.250 nan 0.000 0.410 139 I N 3.484 124.083 120.570 0.050 0.000 2.342 139 I HA 0.126 4.296 4.170 0.001 0.000 0.291 139 I C 0.981 177.115 176.117 0.029 0.000 1.010 139 I CA -0.070 61.248 61.300 0.029 0.000 1.308 139 I CB 0.815 38.819 38.000 0.007 0.000 1.400 139 I HN 0.774 nan 8.210 nan 0.000 0.488 140 S N 5.861 121.578 115.700 0.030 0.000 2.606 140 S HA 0.110 4.581 4.470 0.001 0.000 0.257 140 S C 0.978 175.586 174.600 0.014 0.000 1.327 140 S CA -0.318 57.895 58.200 0.022 0.000 0.984 140 S CB 1.033 64.246 63.200 0.023 0.000 0.941 140 S HN 0.552 nan 8.310 nan 0.000 0.576 141 E N 0.535 120.741 120.200 0.010 0.000 2.338 141 E HA -0.055 4.296 4.350 0.001 0.000 0.197 141 E C 0.708 177.312 176.600 0.006 0.000 1.007 141 E CA 0.724 57.128 56.400 0.007 0.000 0.849 141 E CB -0.121 29.582 29.700 0.006 0.000 0.774 141 E HN 0.649 nan 8.360 nan 0.000 0.506 142 E N -0.642 119.562 120.200 0.007 0.000 2.437 142 E HA 0.085 4.436 4.350 0.001 0.000 0.195 142 E C 0.155 176.758 176.600 0.004 0.000 1.029 142 E CA -0.313 56.090 56.400 0.005 0.000 0.948 142 E CB -0.360 29.343 29.700 0.005 0.000 1.082 142 E HN 0.103 nan 8.360 nan 0.000 0.456 143 C N 1.214 120.516 119.300 0.004 0.000 4.454 143 C HA -0.156 4.305 4.460 0.001 0.000 0.298 143 C C 0.380 175.369 174.990 -0.001 0.000 1.384 143 C CA -0.207 58.811 59.018 0.000 0.000 2.002 143 C CB -2.380 25.358 27.740 -0.004 0.000 1.249 143 C HN 0.335 nan 8.230 nan 0.000 0.783 144 I N 0.584 121.159 120.570 0.009 0.000 2.377 144 I HA 0.566 4.737 4.170 0.001 0.000 0.293 144 I C 0.830 176.969 176.117 0.037 0.000 0.987 144 I CA -0.499 60.811 61.300 0.017 0.000 1.185 144 I CB 1.226 39.239 38.000 0.021 0.000 1.341 144 I HN 0.399 nan 8.210 nan 0.000 0.455 145 A N 7.276 130.121 122.820 0.041 0.000 2.454 145 A HA 0.465 4.786 4.320 0.001 0.000 0.260 145 A C 0.045 177.795 177.584 0.276 0.000 1.106 145 A CA -0.131 51.952 52.037 0.075 0.000 0.780 145 A CB 0.213 19.168 19.000 -0.074 0.000 1.044 145 A HN 0.791 nan 8.150 nan 0.000 0.498 146 Q N 0.343 120.311 119.800 0.280 0.000 2.495 146 Q HA 0.511 4.852 4.340 0.001 0.000 0.287 146 Q C -1.578 174.671 176.000 0.415 0.000 1.078 146 Q CA -0.532 55.440 55.803 0.282 0.000 0.793 146 Q CB 2.429 31.250 28.738 0.138 0.000 1.459 146 Q HN 0.794 nan 8.270 nan 0.000 0.422 147 W N 2.233 123.587 121.300 0.089 0.000 2.554 147 W HA 0.364 5.024 4.660 0.001 0.000 0.324 147 W C -0.714 175.834 176.519 0.048 0.000 1.018 147 W CA -0.571 56.883 57.345 0.183 0.000 1.243 147 W CB 0.875 30.377 29.460 0.070 0.000 1.345 147 W HN 0.639 nan 8.180 nan 0.000 0.441 148 K N 5.944 126.073 120.400 -0.451 0.000 3.278 148 K HA -0.332 3.989 4.320 0.001 0.000 0.270 148 K C 0.313 176.808 176.600 -0.176 0.000 0.955 148 K CA 1.326 57.333 56.287 -0.467 0.000 0.723 148 K CB -1.036 30.953 32.500 -0.852 0.000 1.382 148 K HN 0.860 nan 8.250 nan 0.000 0.461 149 Q N -2.289 117.471 119.800 -0.068 0.000 2.461 149 Q HA -0.207 4.134 4.340 0.001 0.000 0.264 149 Q C -0.779 175.231 176.000 0.017 0.000 1.085 149 Q CA 1.712 57.507 55.803 -0.013 0.000 1.006 149 Q CB -1.115 27.604 28.738 -0.031 0.000 1.437 149 Q HN 0.526 nan 8.270 nan 0.000 0.514 150 T N 0.608 115.192 114.554 0.050 0.000 2.792 150 T HA 0.389 4.740 4.350 0.001 0.000 0.280 150 T C -0.074 174.643 174.700 0.029 0.000 0.990 150 T CA -0.926 61.215 62.100 0.069 0.000 0.960 150 T CB 0.957 69.918 68.868 0.155 0.000 0.939 150 T HN 0.112 nan 8.240 nan 0.000 0.439 151 N N 2.058 120.763 118.700 0.009 0.000 2.412 151 N HA 0.150 4.891 4.740 0.001 0.000 0.258 151 N C -0.576 174.873 175.510 -0.102 0.000 1.236 151 N CA 0.358 53.403 53.050 -0.010 0.000 0.882 151 N CB -0.007 38.471 38.487 -0.015 0.000 1.066 151 N HN 0.462 nan 8.380 nan 0.000 0.465 152 F N 2.275 122.169 119.950 -0.093 0.000 2.389 152 F HA 0.438 4.965 4.527 0.001 0.000 0.337 152 F C 1.008 176.639 175.800 -0.282 0.000 1.112 152 F CA -0.218 57.672 58.000 -0.184 0.000 1.192 152 F CB 0.614 39.508 39.000 -0.176 0.000 1.185 152 F HN 0.356 nan 8.300 nan 0.000 0.552 153 M N 0.630 120.037 119.600 -0.322 0.000 3.147 153 M HA 0.608 5.089 4.480 0.001 0.000 0.276 153 M C -1.431 174.479 176.300 -0.650 0.000 1.211 153 M CA -0.856 54.186 55.300 -0.430 0.000 0.820 153 M CB 2.257 34.600 32.600 -0.429 0.000 1.621 153 M HN 0.488 nan 8.290 nan 0.000 0.507 154 T N -2.562 111.786 114.554 -0.344 0.000 2.864 154 T HA 0.480 4.831 4.350 0.001 0.000 0.289 154 T C 0.431 175.156 174.700 0.040 0.000 1.082 154 T CA -0.350 61.690 62.100 -0.101 0.000 1.009 154 T CB 1.883 70.749 68.868 -0.002 0.000 1.234 154 T HN 1.023 nan 8.240 nan 0.000 0.526 155 K N 0.170 120.682 120.400 0.188 0.000 2.360 155 K HA 0.062 4.382 4.320 0.001 0.000 0.201 155 K C 1.403 178.051 176.600 0.081 0.000 1.046 155 K CA 1.279 57.664 56.287 0.164 0.000 0.945 155 K CB -0.584 32.002 32.500 0.143 0.000 0.750 155 K HN 0.550 nan 8.250 nan 0.000 0.464 156 L N 0.198 121.450 121.223 0.049 0.000 2.607 156 L HA 0.303 4.644 4.340 0.001 0.000 0.228 156 L C 0.749 177.623 176.870 0.006 0.000 1.123 156 L CA 0.020 54.875 54.840 0.026 0.000 0.890 156 L CB 0.537 42.610 42.059 0.022 0.000 1.103 156 L HN 0.535 nan 8.230 nan 0.000 0.468 157 G N -0.603 108.190 108.800 -0.013 0.000 2.369 157 G HA2 0.028 3.988 3.960 0.001 0.000 0.295 157 G HA3 0.028 3.988 3.960 0.001 0.000 0.295 157 G C -0.972 173.891 174.900 -0.062 0.000 1.298 157 G CA -0.256 44.828 45.100 -0.027 0.000 0.940 157 G HN 0.015 nan 8.290 nan 0.000 0.536 158 S N -0.483 115.186 115.700 -0.051 0.000 2.632 158 S HA 0.706 5.177 4.470 0.001 0.000 0.271 158 S C 0.449 175.024 174.600 -0.043 0.000 1.260 158 S CA -0.793 57.372 58.200 -0.058 0.000 1.010 158 S CB 1.057 64.237 63.200 -0.033 0.000 0.965 158 S HN 0.792 nan 8.310 nan 0.000 0.534 159 I N 3.109 123.659 120.570 -0.033 0.000 2.441 159 I HA 0.337 4.508 4.170 0.001 0.000 0.287 159 I C 0.926 177.022 176.117 -0.035 0.000 1.049 159 I CA 0.215 61.490 61.300 -0.043 0.000 1.381 159 I CB 0.340 38.301 38.000 -0.065 0.000 1.409 159 I HN 1.002 nan 8.210 nan 0.000 0.523 160 S N 5.677 121.350 115.700 -0.044 0.000 2.811 160 S HA 0.842 5.313 4.470 0.001 0.000 0.311 160 S C -0.427 174.145 174.600 -0.047 0.000 1.152 160 S CA -0.732 57.446 58.200 -0.036 0.000 0.864 160 S CB 2.165 65.352 63.200 -0.023 0.000 1.226 160 S HN 0.832 nan 8.310 nan 0.000 0.541 161 C N -0.754 118.524 119.300 -0.036 0.000 3.236 161 C HA 0.713 5.174 4.460 0.001 0.000 0.312 161 C C 1.216 176.193 174.990 -0.021 0.000 1.374 161 C CA -0.582 58.414 59.018 -0.036 0.000 1.455 161 C CB 0.898 28.613 27.740 -0.042 0.000 1.834 161 C HN 1.210 nan 8.230 nan 0.000 0.460 162 K N 0.764 121.154 120.400 -0.017 0.000 2.097 162 K HA -0.023 4.298 4.320 0.001 0.000 0.205 162 K C 1.280 177.878 176.600 -0.003 0.000 1.050 162 K CA 2.264 58.547 56.287 -0.007 0.000 0.938 162 K CB 0.056 32.554 32.500 -0.002 0.000 0.718 162 K HN 1.081 nan 8.250 nan 0.000 0.442 163 S N -1.789 113.909 115.700 -0.003 0.000 2.474 163 S HA 0.101 4.572 4.470 0.001 0.000 0.223 163 S C 0.248 174.850 174.600 0.003 0.000 0.880 163 S CA -0.635 57.566 58.200 0.002 0.000 1.579 163 S CB -0.379 62.825 63.200 0.007 0.000 1.264 163 S HN 0.101 nan 8.310 nan 0.000 0.616 164 L N 4.189 125.412 121.223 -0.001 0.000 2.672 164 L HA 0.275 4.616 4.340 0.001 0.000 0.238 164 L C 0.643 177.514 176.870 0.001 0.000 1.392 164 L CA -0.242 54.598 54.840 0.000 0.000 1.238 164 L CB -0.524 41.532 42.059 -0.007 0.000 1.548 164 L HN 0.346 nan 8.230 nan 0.000 0.423 165 K N -0.541 119.861 120.400 0.004 0.000 2.414 165 K HA 0.265 4.585 4.320 0.001 0.000 0.272 165 K C 1.083 177.689 176.600 0.010 0.000 0.993 165 K CA 0.292 56.583 56.287 0.007 0.000 0.964 165 K CB 0.439 32.943 32.500 0.007 0.000 0.925 165 K HN 0.319 nan 8.250 nan 0.000 0.487 166 G N 1.147 109.955 108.800 0.013 0.000 2.184 166 G HA2 -0.280 3.681 3.960 0.001 0.000 0.264 166 G HA3 -0.280 3.681 3.960 0.001 0.000 0.264 166 G C 0.492 175.404 174.900 0.019 0.000 0.975 166 G CA 0.153 45.262 45.100 0.016 0.000 0.642 166 G HN 1.051 nan 8.290 nan 0.000 0.536 167 G N -0.479 108.331 108.800 0.017 0.000 2.616 167 G HA2 0.494 4.455 3.960 0.001 0.000 0.268 167 G HA3 0.494 4.455 3.960 0.001 0.000 0.268 167 G C 0.154 175.072 174.900 0.030 0.000 1.213 167 G CA -0.161 44.950 45.100 0.018 0.000 0.926 167 G HN 0.340 nan 8.290 nan 0.000 0.523 168 N N -1.094 117.627 118.700 0.035 0.000 2.434 168 N HA 0.307 5.048 4.740 0.001 0.000 0.266 168 N C -0.550 174.989 175.510 0.050 0.000 1.223 168 N CA -0.222 52.867 53.050 0.066 0.000 0.972 168 N CB 1.685 40.216 38.487 0.073 0.000 1.207 168 N HN 0.231 nan 8.380 nan 0.000 0.525 169 I N 0.912 121.539 120.570 0.095 0.000 2.354 169 I HA 0.147 4.318 4.170 0.001 0.000 0.286 169 I C -0.020 176.191 176.117 0.157 0.000 1.007 169 I CA -0.236 61.078 61.300 0.024 0.000 1.167 169 I CB 0.873 38.772 38.000 -0.167 0.000 1.320 169 I HN 0.497 nan 8.210 nan 0.000 0.458 170 S N 5.700 121.462 115.700 0.102 0.000 2.671 170 S HA 0.579 5.049 4.470 0.001 0.000 0.299 170 S C -0.085 174.568 174.600 0.088 0.000 1.116 170 S CA -0.785 57.510 58.200 0.159 0.000 0.912 170 S CB 2.291 65.541 63.200 0.083 0.000 1.130 170 S HN 0.344 nan 8.310 nan 0.000 0.501 171 L N 0.621 121.880 121.223 0.059 0.000 2.616 171 L HA 0.434 4.775 4.340 0.001 0.000 0.229 171 L C 0.418 177.260 176.870 -0.047 0.000 1.110 171 L CA 0.792 55.600 54.840 -0.053 0.000 0.884 171 L CB -1.516 40.430 42.059 -0.189 0.000 1.115 171 L HN 0.794 nan 8.230 nan 0.000 0.481 172 E N 0.000 120.186 120.200 -0.024 0.000 2.725 172 E HA 0.000 4.351 4.350 0.001 0.000 0.291 172 E CA 0.000 56.381 56.400 -0.031 0.000 0.976 172 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 172 E HN 0.000 nan 8.360 nan 0.000 0.440