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 3inq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSQSNRELVV DFLSYKLSQK GYSWSQXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXMAAVKQAL REAGDEFELR DATA SEQUENCE YRRAFSDLTS QLHITPGTAY QSFEQVVNEL FRDGVNWGRI VAFFSFGGAL DATA SEQUENCE CVESVDKEMQ VLVSRIAAWM ATYLNDHLEP WIQENGGWDT FVELYG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.011 0.000 1.302 2 S N -0.449 115.246 115.700 -0.008 0.000 2.470 2 S HA -0.006 4.439 4.470 -0.043 0.000 0.225 2 S C 1.651 176.247 174.600 -0.006 0.000 1.006 2 S CA 1.001 59.197 58.200 -0.007 0.000 0.934 2 S CB -0.283 62.915 63.200 -0.003 0.000 0.778 2 S HN 0.646 nan 8.310 nan 0.000 0.517 3 Q N 1.194 120.990 119.800 -0.005 0.000 2.079 3 Q HA -0.033 4.282 4.340 -0.043 0.000 0.200 3 Q C 2.114 178.107 176.000 -0.012 0.000 0.974 3 Q CA 1.388 57.188 55.803 -0.005 0.000 0.840 3 Q CB -0.259 28.477 28.738 -0.003 0.000 0.898 3 Q HN 0.591 nan 8.270 nan 0.000 0.430 4 S N 0.831 116.522 115.700 -0.015 0.000 2.353 4 S HA -0.146 4.298 4.470 -0.043 0.000 0.222 4 S C 1.614 176.199 174.600 -0.025 0.000 1.035 4 S CA 1.398 59.585 58.200 -0.021 0.000 1.025 4 S CB -0.275 62.913 63.200 -0.020 0.000 0.902 4 S HN 0.449 nan 8.310 nan 0.000 0.440 5 N N 0.907 119.594 118.700 -0.023 0.000 2.120 5 N HA -0.103 4.611 4.740 -0.043 0.000 0.188 5 N C 1.795 177.288 175.510 -0.029 0.000 1.024 5 N CA 1.043 54.077 53.050 -0.028 0.000 0.852 5 N CB -0.437 38.035 38.487 -0.025 0.000 1.003 5 N HN 0.300 nan 8.380 nan 0.000 0.424 6 R N 1.644 122.132 120.500 -0.020 0.000 2.083 6 R HA -0.053 4.262 4.340 -0.043 0.000 0.237 6 R C 1.795 178.068 176.300 -0.044 0.000 1.137 6 R CA 1.554 57.643 56.100 -0.018 0.000 0.951 6 R CB -0.400 29.900 30.300 -0.001 0.000 0.851 6 R HN 0.305 nan 8.270 nan 0.000 0.434 7 E N -0.229 119.944 120.200 -0.044 0.000 2.085 7 E HA -0.207 4.117 4.350 -0.043 0.000 0.194 7 E C 1.824 178.376 176.600 -0.079 0.000 0.994 7 E CA 1.318 57.679 56.400 -0.066 0.000 0.801 7 E CB -0.187 29.484 29.700 -0.047 0.000 0.743 7 E HN 0.183 nan 8.360 nan 0.000 0.453 8 L N 0.468 121.659 121.223 -0.053 0.000 2.017 8 L HA -0.172 4.142 4.340 -0.043 0.000 0.208 8 L C 2.283 179.138 176.870 -0.025 0.000 1.073 8 L CA 1.347 56.166 54.840 -0.036 0.000 0.745 8 L CB -0.589 41.450 42.059 -0.034 0.000 0.894 8 L HN -0.013 nan 8.230 nan 0.000 0.432 9 V N -1.300 118.586 119.914 -0.047 0.000 2.287 9 V HA -0.313 3.781 4.120 -0.043 0.000 0.248 9 V C 2.496 178.525 176.094 -0.110 0.000 1.053 9 V CA 1.762 64.039 62.300 -0.038 0.000 1.027 9 V CB -0.585 31.220 31.823 -0.030 0.000 0.646 9 V HN 0.298 nan 8.190 nan 0.000 0.447 10 V N 0.459 120.219 119.914 -0.256 0.000 2.343 10 V HA -0.323 3.772 4.120 -0.043 0.000 0.247 10 V C 2.261 178.055 176.094 -0.499 0.000 1.051 10 V CA 2.510 64.427 62.300 -0.638 0.000 1.036 10 V CB -0.748 30.693 31.823 -0.636 0.000 0.654 10 V HN 0.719 nan 8.190 nan 0.000 0.451 11 D N -0.696 119.559 120.400 -0.242 0.000 2.097 11 D HA -0.246 4.368 4.640 -0.043 0.000 0.195 11 D C 1.970 178.248 176.300 -0.037 0.000 0.989 11 D CA 1.392 55.306 54.000 -0.143 0.000 0.827 11 D CB -0.170 40.581 40.800 -0.082 0.000 0.966 11 D HN 0.363 nan 8.370 nan 0.000 0.456 12 F N 0.560 120.454 119.950 -0.093 0.000 2.146 12 F HA -0.021 4.483 4.527 -0.038 0.000 0.298 12 F C 1.848 177.681 175.800 0.054 0.000 1.096 12 F CA 1.166 59.172 58.000 0.010 0.000 1.275 12 F CB -0.107 38.894 39.000 0.002 0.000 1.008 12 F HN 0.004 nan 8.300 nan 0.000 0.480 13 L N -0.885 120.443 121.223 0.175 0.000 2.056 13 L HA -0.201 4.114 4.340 -0.043 0.000 0.207 13 L C 2.510 179.445 176.870 0.108 0.000 1.078 13 L CA 1.257 56.191 54.840 0.158 0.000 0.749 13 L CB -0.967 41.197 42.059 0.175 0.000 0.901 13 L HN 0.048 nan 8.230 nan 0.000 0.433 14 S N -0.789 114.903 115.700 -0.015 0.000 2.370 14 S HA -0.258 4.187 4.470 -0.043 0.000 0.226 14 S C 1.868 176.527 174.600 0.098 0.000 1.033 14 S CA 1.511 59.763 58.200 0.087 0.000 1.011 14 S CB -0.482 62.688 63.200 -0.050 0.000 0.852 14 S HN 0.383 nan 8.310 nan 0.000 0.457 15 Y N 2.722 122.944 120.300 -0.131 0.000 2.114 15 Y HA -0.140 4.379 4.550 -0.052 0.000 0.284 15 Y C 2.130 177.924 175.900 -0.176 0.000 1.143 15 Y CA 1.472 59.464 58.100 -0.180 0.000 1.135 15 Y CB -0.375 37.905 38.460 -0.299 0.000 0.980 15 Y HN -0.003 nan 8.280 nan 0.000 0.499 16 K N 0.348 120.567 120.400 -0.302 0.000 2.103 16 K HA -0.163 4.132 4.320 -0.043 0.000 0.207 16 K C 2.263 178.786 176.600 -0.128 0.000 1.048 16 K CA 1.545 57.647 56.287 -0.307 0.000 0.930 16 K CB -0.858 31.547 32.500 -0.157 0.000 0.716 16 K HN 0.422 nan 8.250 nan 0.000 0.444 17 L N 1.315 122.550 121.223 0.020 0.000 2.017 17 L HA -0.201 4.113 4.340 -0.043 0.000 0.208 17 L C 2.651 179.549 176.870 0.046 0.000 1.073 17 L CA 1.669 56.594 54.840 0.142 0.000 0.745 17 L CB -0.716 41.489 42.059 0.244 0.000 0.894 17 L HN 0.230 nan 8.230 nan 0.000 0.432 18 S N -0.750 114.946 115.700 -0.006 0.000 2.399 18 S HA -0.260 4.184 4.470 -0.043 0.000 0.231 18 S C 1.851 176.366 174.600 -0.141 0.000 1.022 18 S CA 1.091 59.269 58.200 -0.037 0.000 0.983 18 S CB -0.430 62.773 63.200 0.006 0.000 0.803 18 S HN 0.485 nan 8.310 nan 0.000 0.480 19 Q N 0.522 120.171 119.800 -0.251 0.000 2.291 19 Q HA 0.080 4.394 4.340 -0.043 0.000 0.205 19 Q C 1.248 177.107 176.000 -0.235 0.000 0.970 19 Q CA 0.812 56.448 55.803 -0.278 0.000 0.876 19 Q CB -0.009 28.490 28.738 -0.397 0.000 0.935 19 Q HN 0.429 nan 8.270 nan 0.000 0.455 20 K N -0.736 119.506 120.400 -0.265 0.000 2.397 20 K HA 0.153 4.447 4.320 -0.043 0.000 0.202 20 K C 0.633 176.852 176.600 -0.635 0.000 1.022 20 K CA 0.552 56.597 56.287 -0.402 0.000 1.141 20 K CB 1.080 33.350 32.500 -0.384 0.000 0.857 20 K HN 0.294 nan 8.250 nan 0.000 0.514 21 G N 1.374 109.943 108.800 -0.386 0.000 2.147 21 G HA2 -0.275 3.660 3.960 -0.043 0.000 0.244 21 G HA3 -0.275 3.660 3.960 -0.043 0.000 0.244 21 G C -0.309 174.479 174.900 -0.186 0.000 1.005 21 G CA 0.211 45.139 45.100 -0.287 0.000 0.713 21 G HN 0.184 nan 8.290 nan 0.000 0.515 22 Y N 0.315 120.609 120.300 -0.011 0.000 2.596 22 Y HA 0.797 5.318 4.550 -0.049 0.000 0.326 22 Y C 0.712 176.628 175.900 0.027 0.000 1.167 22 Y CA -1.648 56.454 58.100 0.004 0.000 1.246 22 Y CB 1.831 40.294 38.460 0.007 0.000 1.347 22 Y HN 0.622 nan 8.280 nan 0.000 0.515 23 S N 0.348 116.184 115.700 0.227 0.000 2.548 23 S HA 0.174 4.618 4.470 -0.043 0.000 0.276 23 S C -0.041 174.663 174.600 0.174 0.000 1.129 23 S CA -0.980 57.326 58.200 0.177 0.000 0.931 23 S CB 0.920 64.197 63.200 0.129 0.000 1.068 23 S HN 0.947 nan 8.310 nan 0.000 0.480 24 W N 4.024 125.354 121.300 0.050 0.000 2.363 24 W HA 0.065 4.706 4.660 -0.032 0.000 0.296 24 W C 0.256 176.792 176.519 0.029 0.000 1.212 24 W CA 1.647 59.015 57.345 0.038 0.000 1.260 24 W CB -0.428 29.057 29.460 0.042 0.000 1.131 24 W HN 1.022 nan 8.180 nan 0.000 0.530 25 S N -0.823 114.961 115.700 0.140 0.000 2.661 25 S HA 0.249 4.694 4.470 -0.043 0.000 0.268 25 S C -0.547 174.109 174.600 0.094 0.000 1.162 25 S CA -0.946 57.287 58.200 0.056 0.000 0.817 25 S CB 2.188 65.492 63.200 0.173 0.000 1.141 25 S HN 0.020 nan 8.310 nan 0.000 0.477 84 A N 0.960 123.851 122.820 0.117 0.000 1.940 84 A HA 0.245 4.539 4.320 -0.043 0.000 0.219 84 A C 2.163 179.800 177.584 0.088 0.000 1.176 84 A CA 2.742 54.849 52.037 0.116 0.000 0.631 84 A CB -1.263 17.865 19.000 0.213 0.000 0.814 84 A HN 0.888 nan 8.150 nan 0.000 0.446 85 A N -0.642 122.235 122.820 0.095 0.000 1.930 85 A HA 0.032 4.326 4.320 -0.043 0.000 0.217 85 A C 2.227 179.857 177.584 0.077 0.000 1.175 85 A CA 1.720 53.807 52.037 0.084 0.000 0.627 85 A CB -0.863 18.186 19.000 0.082 0.000 0.815 85 A HN 0.388 nan 8.150 nan 0.000 0.443 86 V N 0.171 120.125 119.914 0.066 0.000 2.295 86 V HA -0.295 3.799 4.120 -0.043 0.000 0.246 86 V C 2.423 178.483 176.094 -0.056 0.000 1.049 86 V CA 2.372 64.698 62.300 0.044 0.000 1.024 86 V CB -0.772 31.025 31.823 -0.044 0.000 0.648 86 V HN 0.547 nan 8.190 nan 0.000 0.447 87 K N -0.246 120.104 120.400 -0.084 0.000 2.034 87 K HA -0.325 3.970 4.320 -0.043 0.000 0.214 87 K C 2.328 178.899 176.600 -0.048 0.000 1.051 87 K CA 2.230 58.454 56.287 -0.106 0.000 0.931 87 K CB -0.277 32.185 32.500 -0.062 0.000 0.715 87 K HN 0.338 nan 8.250 nan 0.000 0.446 88 Q N 0.460 120.268 119.800 0.012 0.000 2.079 88 Q HA -0.069 4.245 4.340 -0.043 0.000 0.200 88 Q C 1.870 177.906 176.000 0.059 0.000 0.974 88 Q CA 1.872 57.698 55.803 0.038 0.000 0.840 88 Q CB -0.270 28.499 28.738 0.052 0.000 0.898 88 Q HN 0.335 nan 8.270 nan 0.000 0.430 89 A N -0.010 122.869 122.820 0.099 0.000 1.933 89 A HA -0.139 4.155 4.320 -0.043 0.000 0.218 89 A C 2.002 179.758 177.584 0.286 0.000 1.175 89 A CA 1.485 53.629 52.037 0.178 0.000 0.628 89 A CB -0.785 18.347 19.000 0.221 0.000 0.814 89 A HN 0.465 nan 8.150 nan 0.000 0.444 90 L N -0.387 120.946 121.223 0.184 0.000 2.056 90 L HA -0.066 4.248 4.340 -0.043 0.000 0.207 90 L C 2.422 179.277 176.870 -0.025 0.000 1.078 90 L CA 1.822 56.659 54.840 -0.005 0.000 0.749 90 L CB -0.524 41.269 42.059 -0.443 0.000 0.901 90 L HN 0.328 nan 8.230 nan 0.000 0.433 91 R N -0.303 120.180 120.500 -0.029 0.000 2.083 91 R HA -0.186 4.128 4.340 -0.043 0.000 0.237 91 R C 2.193 178.518 176.300 0.043 0.000 1.137 91 R CA 2.105 58.205 56.100 -0.000 0.000 0.951 91 R CB -0.382 29.922 30.300 0.006 0.000 0.851 91 R HN 0.517 nan 8.270 nan 0.000 0.434 92 E N -0.031 120.208 120.200 0.064 0.000 2.106 92 E HA -0.133 4.191 4.350 -0.043 0.000 0.192 92 E C 2.027 178.687 176.600 0.099 0.000 0.984 92 E CA 0.926 57.369 56.400 0.072 0.000 0.806 92 E CB -0.063 29.675 29.700 0.064 0.000 0.750 92 E HN 0.372 nan 8.360 nan 0.000 0.458 93 A N 1.308 124.216 122.820 0.147 0.000 1.877 93 A HA -0.128 4.166 4.320 -0.043 0.000 0.216 93 A C 2.438 180.125 177.584 0.173 0.000 1.186 93 A CA 1.791 53.943 52.037 0.192 0.000 0.620 93 A CB -1.247 17.963 19.000 0.351 0.000 0.822 93 A HN 0.365 nan 8.150 nan 0.000 0.443 94 G N -0.158 108.717 108.800 0.124 0.000 2.446 94 G HA2 -0.271 3.664 3.960 -0.043 0.000 0.217 94 G HA3 -0.271 3.664 3.960 -0.043 0.000 0.217 94 G C 1.166 176.126 174.900 0.100 0.000 1.168 94 G CA 1.239 46.407 45.100 0.115 0.000 0.771 94 G HN 0.460 nan 8.290 nan 0.000 0.551 95 D N 0.248 120.687 120.400 0.066 0.000 2.116 95 D HA -0.116 4.499 4.640 -0.043 0.000 0.193 95 D C 2.198 178.525 176.300 0.045 0.000 0.998 95 D CA 1.252 55.274 54.000 0.036 0.000 0.836 95 D CB -0.258 40.563 40.800 0.036 0.000 0.951 95 D HN 0.521 nan 8.370 nan 0.000 0.449 96 E N -0.683 119.570 120.200 0.089 0.000 2.107 96 E HA -0.136 4.189 4.350 -0.043 0.000 0.191 96 E C 2.032 178.714 176.600 0.136 0.000 0.982 96 E CA 0.219 56.675 56.400 0.092 0.000 0.809 96 E CB -0.140 29.623 29.700 0.104 0.000 0.756 96 E HN 0.228 nan 8.360 nan 0.000 0.459 97 F N 1.943 121.919 119.950 0.044 0.000 2.046 97 F HA -0.223 4.278 4.527 -0.043 0.000 0.297 97 F C 1.977 177.800 175.800 0.037 0.000 1.123 97 F CA 2.034 60.087 58.000 0.087 0.000 1.199 97 F CB -0.050 38.956 39.000 0.010 0.000 0.972 97 F HN -0.014 nan 8.300 nan 0.000 0.474 98 E N 0.095 120.172 120.200 -0.205 0.000 2.209 98 E HA -0.243 4.081 4.350 -0.043 0.000 0.196 98 E C 1.921 178.378 176.600 -0.239 0.000 0.993 98 E CA 1.313 57.421 56.400 -0.486 0.000 0.819 98 E CB -0.304 29.044 29.700 -0.588 0.000 0.745 98 E HN 0.452 nan 8.360 nan 0.000 0.477 99 L N 0.747 121.892 121.223 -0.130 0.000 2.049 99 L HA -0.052 4.262 4.340 -0.043 0.000 0.203 99 L C 2.043 178.837 176.870 -0.127 0.000 1.074 99 L CA 1.623 56.412 54.840 -0.084 0.000 0.749 99 L CB -0.106 41.928 42.059 -0.042 0.000 0.907 99 L HN -0.186 nan 8.230 nan 0.000 0.439 100 R N -1.704 118.709 120.500 -0.146 0.000 2.115 100 R HA -0.096 4.218 4.340 -0.043 0.000 0.230 100 R C 0.447 176.394 176.300 -0.588 0.000 1.111 100 R CA 1.425 57.343 56.100 -0.303 0.000 0.976 100 R CB -0.189 29.974 30.300 -0.228 0.000 0.870 100 R HN 0.384 nan 8.270 nan 0.000 0.445 101 Y N 0.139 120.233 120.300 -0.343 0.000 2.722 101 Y HA 0.178 4.701 4.550 -0.044 0.000 0.314 101 Y C 0.713 176.467 175.900 -0.243 0.000 1.008 101 Y CA -0.733 57.155 58.100 -0.354 0.000 1.294 101 Y CB 0.361 38.445 38.460 -0.626 0.000 1.231 101 Y HN -0.059 nan 8.280 nan 0.000 0.558 102 R N -0.655 119.801 120.500 -0.075 0.000 2.148 102 R HA -0.065 4.250 4.340 -0.043 0.000 0.227 102 R C 1.649 177.998 176.300 0.081 0.000 1.103 102 R CA 1.174 57.297 56.100 0.039 0.000 0.983 102 R CB -0.398 29.916 30.300 0.023 0.000 0.874 102 R HN 0.204 nan 8.270 nan 0.000 0.451 103 R N 0.644 121.163 120.500 0.030 0.000 2.062 103 R HA 0.106 4.420 4.340 -0.043 0.000 0.229 103 R C 2.426 178.756 176.300 0.051 0.000 1.128 103 R CA 1.412 57.531 56.100 0.031 0.000 0.960 103 R CB -0.482 29.822 30.300 0.007 0.000 0.855 103 R HN 0.355 nan 8.270 nan 0.000 0.432 104 A N 0.463 123.328 122.820 0.073 0.000 1.902 104 A HA -0.188 4.106 4.320 -0.043 0.000 0.217 104 A C 1.950 179.604 177.584 0.117 0.000 1.181 104 A CA 1.104 53.193 52.037 0.086 0.000 0.623 104 A CB -0.600 18.469 19.000 0.115 0.000 0.818 104 A HN 0.345 nan 8.150 nan 0.000 0.443 105 F N 1.483 121.426 119.950 -0.012 0.000 2.113 105 F HA -0.167 4.336 4.527 -0.041 0.000 0.297 105 F C 2.864 178.684 175.800 0.032 0.000 1.103 105 F CA 1.829 59.842 58.000 0.021 0.000 1.248 105 F CB -0.436 38.555 39.000 -0.015 0.000 0.999 105 F HN 0.319 nan 8.300 nan 0.000 0.475 106 S N -0.177 115.547 115.700 0.040 0.000 2.356 106 S HA -0.218 4.226 4.470 -0.043 0.000 0.223 106 S C 1.890 176.436 174.600 -0.091 0.000 1.032 106 S CA 1.667 59.837 58.200 -0.049 0.000 1.005 106 S CB -0.807 62.407 63.200 0.023 0.000 0.867 106 S HN 0.428 nan 8.310 nan 0.000 0.449 107 D N 1.513 121.885 120.400 -0.046 0.000 2.104 107 D HA -0.079 4.535 4.640 -0.043 0.000 0.194 107 D C 1.967 178.227 176.300 -0.067 0.000 0.994 107 D CA 1.232 55.208 54.000 -0.040 0.000 0.830 107 D CB -0.633 40.157 40.800 -0.015 0.000 0.959 107 D HN 0.428 nan 8.370 nan 0.000 0.452 108 L N 0.576 121.742 121.223 -0.095 0.000 2.042 108 L HA -0.177 4.138 4.340 -0.043 0.000 0.210 108 L C 2.054 178.836 176.870 -0.148 0.000 1.076 108 L CA 1.349 56.127 54.840 -0.104 0.000 0.749 108 L CB -0.275 41.727 42.059 -0.095 0.000 0.893 108 L HN 0.012 nan 8.230 nan 0.000 0.432 109 T N -1.809 112.581 114.554 -0.275 0.000 3.035 109 T HA -0.126 4.198 4.350 -0.043 0.000 0.268 109 T C 1.928 176.530 174.700 -0.164 0.000 1.109 109 T CA 1.264 63.207 62.100 -0.262 0.000 1.119 109 T CB 0.025 68.669 68.868 -0.373 0.000 0.900 109 T HN 0.342 nan 8.240 nan 0.000 0.503 110 S N 0.520 116.150 115.700 -0.117 0.000 2.501 110 S HA 0.067 4.512 4.470 -0.043 0.000 0.220 110 S C 1.664 176.236 174.600 -0.046 0.000 0.997 110 S CA 0.281 58.438 58.200 -0.072 0.000 0.919 110 S CB -0.064 63.117 63.200 -0.032 0.000 0.778 110 S HN 0.479 nan 8.310 nan 0.000 0.523 111 Q N 0.505 120.280 119.800 -0.043 0.000 2.280 111 Q HA 0.331 4.646 4.340 -0.043 0.000 0.201 111 Q C -0.632 175.377 176.000 0.015 0.000 0.890 111 Q CA -0.051 55.767 55.803 0.026 0.000 0.947 111 Q CB 0.441 29.192 28.738 0.020 0.000 1.081 111 Q HN 0.451 nan 8.270 nan 0.000 0.502 112 L N 2.047 123.186 121.223 -0.140 0.000 2.260 112 L HA 0.273 4.587 4.340 -0.043 0.000 0.289 112 L C -0.360 176.262 176.870 -0.413 0.000 1.057 112 L CA -0.146 54.604 54.840 -0.151 0.000 0.811 112 L CB 0.447 42.429 42.059 -0.128 0.000 1.184 112 L HN 0.192 nan 8.230 nan 0.000 0.429 113 H N 5.787 124.878 119.070 0.036 0.000 3.092 113 H HA 0.413 4.944 4.556 -0.041 0.000 0.308 113 H C -0.523 174.834 175.328 0.047 0.000 1.047 113 H CA -0.415 55.651 56.048 0.031 0.000 1.466 113 H CB 1.725 31.500 29.762 0.021 0.000 1.597 113 H HN 0.523 nan 8.280 nan 0.000 0.512 114 I N 0.147 120.784 120.570 0.113 0.000 2.750 114 I HA 0.723 4.867 4.170 -0.043 0.000 0.308 114 I C 0.174 176.351 176.117 0.099 0.000 1.016 114 I CA -0.936 60.432 61.300 0.113 0.000 1.098 114 I CB 2.468 40.529 38.000 0.101 0.000 1.279 114 I HN 0.362 nan 8.210 nan 0.000 0.454 115 T N -0.517 114.099 114.554 0.103 0.000 2.906 115 T HA 0.524 4.848 4.350 -0.043 0.000 0.295 115 T C -2.407 172.345 174.700 0.086 0.000 1.075 115 T CA -1.830 60.318 62.100 0.081 0.000 1.005 115 T CB 1.892 70.803 68.868 0.073 0.000 1.136 115 T HN 0.418 nan 8.240 nan 0.000 0.498 116 P HA 0.058 nan 4.420 nan 0.000 0.220 116 P C 1.529 178.881 177.300 0.086 0.000 1.144 116 P CA 1.086 64.219 63.100 0.056 0.000 0.800 116 P CB -0.255 31.465 31.700 0.034 0.000 0.772 117 G N -1.150 107.703 108.800 0.088 0.000 2.712 117 G HA2 -0.075 3.860 3.960 -0.043 0.000 0.212 117 G HA3 -0.075 3.860 3.960 -0.043 0.000 0.212 117 G C 0.524 175.502 174.900 0.129 0.000 1.142 117 G CA 0.333 45.490 45.100 0.095 0.000 0.789 117 G HN 0.354 nan 8.290 nan 0.000 0.535 118 T N -0.014 114.641 114.554 0.167 0.000 2.940 118 T HA 0.526 4.850 4.350 -0.043 0.000 0.309 118 T C 0.282 175.122 174.700 0.233 0.000 1.056 118 T CA 0.149 62.359 62.100 0.183 0.000 1.137 118 T CB 1.327 70.317 68.868 0.204 0.000 0.976 118 T HN 0.374 nan 8.240 nan 0.000 0.547 119 A N 3.447 126.302 122.820 0.058 0.000 2.294 119 A HA 0.526 4.820 4.320 -0.043 0.000 0.330 119 A C 0.606 177.954 177.584 -0.394 0.000 1.133 119 A CA -0.897 51.135 52.037 -0.008 0.000 0.836 119 A CB 0.483 19.488 19.000 0.008 0.000 1.190 119 A HN 1.093 nan 8.150 nan 0.000 0.492 120 Y N 0.423 120.370 120.300 -0.588 0.000 2.333 120 Y HA -0.237 4.286 4.550 -0.044 0.000 0.290 120 Y C 2.012 177.670 175.900 -0.403 0.000 1.144 120 Y CA 2.458 59.954 58.100 -1.007 0.000 1.228 120 Y CB 0.021 38.109 38.460 -0.619 0.000 0.985 120 Y HN 0.775 nan 8.280 nan 0.000 0.542 121 Q N -0.166 119.455 119.800 -0.299 0.000 2.119 121 Q HA -0.166 4.148 4.340 -0.043 0.000 0.201 121 Q C 2.718 178.550 176.000 -0.280 0.000 0.972 121 Q CA 1.730 57.383 55.803 -0.251 0.000 0.847 121 Q CB -0.613 28.082 28.738 -0.071 0.000 0.903 121 Q HN 0.447 nan 8.270 nan 0.000 0.433 122 S N -0.539 115.019 115.700 -0.237 0.000 2.356 122 S HA -0.165 4.279 4.470 -0.043 0.000 0.223 122 S C 1.761 176.260 174.600 -0.169 0.000 1.032 122 S CA 1.030 59.132 58.200 -0.163 0.000 1.005 122 S CB -0.459 62.684 63.200 -0.095 0.000 0.867 122 S HN 0.465 nan 8.310 nan 0.000 0.449 123 F N 2.314 122.002 119.950 -0.438 0.000 2.095 123 F HA -0.090 4.411 4.527 -0.045 0.000 0.298 123 F C 2.402 178.028 175.800 -0.290 0.000 1.104 123 F CA 2.281 60.094 58.000 -0.311 0.000 1.232 123 F CB -0.554 38.165 39.000 -0.468 0.000 0.987 123 F HN 0.388 nan 8.300 nan 0.000 0.475 124 E N -0.356 119.623 120.200 -0.369 0.000 2.153 124 E HA -0.267 4.057 4.350 -0.043 0.000 0.194 124 E C 2.240 178.706 176.600 -0.222 0.000 0.988 124 E CA 1.000 57.222 56.400 -0.297 0.000 0.811 124 E CB -0.313 29.124 29.700 -0.438 0.000 0.746 124 E HN 0.521 nan 8.360 nan 0.000 0.466 125 Q N 0.457 120.123 119.800 -0.224 0.000 2.079 125 Q HA -0.116 4.198 4.340 -0.043 0.000 0.200 125 Q C 2.265 178.150 176.000 -0.191 0.000 0.974 125 Q CA 1.389 57.094 55.803 -0.163 0.000 0.840 125 Q CB 0.092 28.752 28.738 -0.129 0.000 0.898 125 Q HN 0.279 nan 8.270 nan 0.000 0.430 126 V N 0.874 120.643 119.914 -0.242 0.000 2.307 126 V HA -0.207 3.887 4.120 -0.043 0.000 0.245 126 V C 2.538 178.389 176.094 -0.404 0.000 1.045 126 V CA 1.755 63.880 62.300 -0.293 0.000 1.024 126 V CB -0.961 30.707 31.823 -0.259 0.000 0.651 126 V HN 0.425 nan 8.190 nan 0.000 0.449 127 V N -1.052 118.554 119.914 -0.512 0.000 2.871 127 V HA -0.132 3.963 4.120 -0.043 0.000 0.256 127 V C 1.802 177.756 176.094 -0.233 0.000 1.082 127 V CA 2.143 64.142 62.300 -0.502 0.000 1.105 127 V CB -1.241 30.218 31.823 -0.606 0.000 0.713 127 V HN 0.592 nan 8.190 nan 0.000 0.473 128 N N 0.882 119.505 118.700 -0.127 0.000 2.149 128 N HA -0.261 4.453 4.740 -0.043 0.000 0.188 128 N C 1.899 177.375 175.510 -0.057 0.000 1.019 128 N CA 1.643 54.697 53.050 0.006 0.000 0.857 128 N CB -0.192 38.270 38.487 -0.042 0.000 0.997 128 N HN 0.817 nan 8.380 nan 0.000 0.426 129 E N 1.088 121.199 120.200 -0.149 0.000 2.051 129 E HA -0.215 4.109 4.350 -0.043 0.000 0.192 129 E C 2.072 178.548 176.600 -0.207 0.000 0.991 129 E CA 0.759 57.063 56.400 -0.160 0.000 0.799 129 E CB -0.083 29.508 29.700 -0.180 0.000 0.748 129 E HN 0.213 nan 8.360 nan 0.000 0.449 130 L N 0.151 121.174 121.223 -0.334 0.000 2.081 130 L HA -0.156 4.158 4.340 -0.043 0.000 0.212 130 L C 1.358 177.923 176.870 -0.509 0.000 1.080 130 L CA 1.758 56.297 54.840 -0.501 0.000 0.754 130 L CB -0.354 41.240 42.059 -0.775 0.000 0.893 130 L HN 0.179 nan 8.230 nan 0.000 0.433 131 F N -1.081 118.770 119.950 -0.165 0.000 2.639 131 F HA 0.285 4.784 4.527 -0.047 0.000 0.300 131 F C 2.101 177.827 175.800 -0.124 0.000 1.109 131 F CA -0.117 57.791 58.000 -0.154 0.000 1.335 131 F CB -0.510 38.406 39.000 -0.141 0.000 1.014 131 F HN -0.003 nan 8.300 nan 0.000 0.537 132 R N 0.834 121.339 120.500 0.009 0.000 2.094 132 R HA -0.169 4.146 4.340 -0.043 0.000 0.239 132 R C 1.105 177.404 176.300 -0.003 0.000 1.137 132 R CA 2.169 58.265 56.100 -0.007 0.000 0.943 132 R CB -0.195 30.082 30.300 -0.039 0.000 0.850 132 R HN 0.148 nan 8.270 nan 0.000 0.433 133 D N -0.777 119.613 120.400 -0.015 0.000 2.363 133 D HA 0.130 4.745 4.640 -0.043 0.000 0.226 133 D C 0.623 176.922 176.300 -0.001 0.000 1.020 133 D CA 1.109 55.102 54.000 -0.011 0.000 0.892 133 D CB 0.714 41.502 40.800 -0.019 0.000 0.900 133 D HN 0.506 nan 8.370 nan 0.000 0.531 134 G N -1.011 107.792 108.800 0.004 0.000 2.359 134 G HA2 0.126 4.060 3.960 -0.043 0.000 0.314 134 G HA3 0.126 4.060 3.960 -0.043 0.000 0.314 134 G C -1.532 173.340 174.900 -0.046 0.000 1.364 134 G CA -0.883 44.207 45.100 -0.016 0.000 0.978 134 G HN -0.024 nan 8.290 nan 0.000 0.615 135 V N 1.740 121.501 119.914 -0.255 0.000 2.483 135 V HA 0.791 4.885 4.120 -0.043 0.000 0.295 135 V C -0.030 175.607 176.094 -0.762 0.000 1.035 135 V CA -0.350 61.589 62.300 -0.602 0.000 0.896 135 V CB 1.525 32.556 31.823 -1.320 0.000 0.986 135 V HN 1.268 nan 8.190 nan 0.000 0.447 136 N N 1.715 120.048 118.700 -0.613 0.000 2.647 136 N HA 0.312 5.026 4.740 -0.043 0.000 0.266 136 N C 0.030 175.297 175.510 -0.406 0.000 1.373 136 N CA -1.109 51.643 53.050 -0.496 0.000 0.807 136 N CB 0.741 39.203 38.487 -0.042 0.000 1.513 136 N HN 0.452 nan 8.380 nan 0.000 0.505 137 W N -0.074 121.248 121.300 0.036 0.000 2.318 137 W HA 0.004 4.639 4.660 -0.040 0.000 0.313 137 W C 2.306 178.845 176.519 0.033 0.000 1.221 137 W CA 1.406 58.837 57.345 0.143 0.000 1.266 137 W CB -0.519 29.222 29.460 0.469 0.000 1.150 137 W HN 0.804 nan 8.180 nan 0.000 0.496 138 G N 0.410 109.313 108.800 0.171 0.000 2.469 138 G HA2 -0.280 3.654 3.960 -0.043 0.000 0.219 138 G HA3 -0.280 3.654 3.960 -0.043 0.000 0.219 138 G C 1.478 176.311 174.900 -0.110 0.000 1.150 138 G CA 1.182 46.285 45.100 0.005 0.000 0.763 138 G HN 0.236 nan 8.290 nan 0.000 0.561 139 R N -0.290 120.146 120.500 -0.106 0.000 2.119 139 R HA 0.194 4.508 4.340 -0.043 0.000 0.222 139 R C 2.578 178.863 176.300 -0.026 0.000 1.088 139 R CA 0.539 56.505 56.100 -0.224 0.000 0.984 139 R CB -0.277 29.809 30.300 -0.356 0.000 0.884 139 R HN 0.384 nan 8.270 nan 0.000 0.447 140 I N 0.286 120.982 120.570 0.211 0.000 2.163 140 I HA -0.293 3.852 4.170 -0.043 0.000 0.243 140 I C 2.172 178.612 176.117 0.538 0.000 1.085 140 I CA 1.293 62.861 61.300 0.446 0.000 1.347 140 I CB -0.347 37.858 38.000 0.342 0.000 1.044 140 I HN -0.033 nan 8.210 nan 0.000 0.408 141 V N 1.157 121.232 119.914 0.268 0.000 2.287 141 V HA -0.331 3.763 4.120 -0.043 0.000 0.248 141 V C 2.760 178.779 176.094 -0.125 0.000 1.053 141 V CA 2.071 64.439 62.300 0.114 0.000 1.027 141 V CB -1.105 30.715 31.823 -0.006 0.000 0.646 141 V HN 0.524 nan 8.190 nan 0.000 0.447 142 A N -0.265 122.261 122.820 -0.490 0.000 1.940 142 A HA -0.276 4.019 4.320 -0.043 0.000 0.219 142 A C 2.117 179.670 177.584 -0.052 0.000 1.176 142 A CA 2.193 53.830 52.037 -0.667 0.000 0.631 142 A CB -0.760 17.844 19.000 -0.661 0.000 0.814 142 A HN 0.604 nan 8.150 nan 0.000 0.446 143 F N -0.427 119.488 119.950 -0.057 0.000 2.102 143 F HA -0.160 4.339 4.527 -0.047 0.000 0.298 143 F C 1.874 177.786 175.800 0.186 0.000 1.105 143 F CA 1.787 59.836 58.000 0.082 0.000 1.239 143 F CB -0.447 38.654 39.000 0.169 0.000 0.991 143 F HN 0.195 nan 8.300 nan 0.000 0.474 144 F N 0.606 120.574 119.950 0.029 0.000 2.075 144 F HA -0.206 4.298 4.527 -0.038 0.000 0.297 144 F C 2.815 178.599 175.800 -0.026 0.000 1.113 144 F CA 1.938 59.894 58.000 -0.073 0.000 1.218 144 F CB -1.171 37.871 39.000 0.071 0.000 0.984 144 F HN -0.087 nan 8.300 nan 0.000 0.472 145 S N -0.158 115.678 115.700 0.228 0.000 2.387 145 S HA -0.234 4.210 4.470 -0.043 0.000 0.230 145 S C 1.850 176.693 174.600 0.404 0.000 1.035 145 S CA 1.323 59.678 58.200 0.259 0.000 1.014 145 S CB -0.684 62.647 63.200 0.218 0.000 0.836 145 S HN 0.358 nan 8.310 nan 0.000 0.466 146 F N 2.448 122.496 119.950 0.164 0.000 2.075 146 F HA -0.030 4.471 4.527 -0.043 0.000 0.297 146 F C 2.318 178.156 175.800 0.062 0.000 1.113 146 F CA 1.368 59.435 58.000 0.113 0.000 1.218 146 F CB -1.218 37.776 39.000 -0.010 0.000 0.984 146 F HN 0.202 nan 8.300 nan 0.000 0.472 147 G N -0.458 108.216 108.800 -0.211 0.000 2.469 147 G HA2 -0.243 3.691 3.960 -0.043 0.000 0.219 147 G HA3 -0.243 3.691 3.960 -0.043 0.000 0.219 147 G C 1.939 176.736 174.900 -0.172 0.000 1.150 147 G CA 0.822 45.751 45.100 -0.286 0.000 0.763 147 G HN 0.668 nan 8.290 nan 0.000 0.561 148 G N 0.939 109.719 108.800 -0.033 0.000 2.402 148 G HA2 0.087 4.021 3.960 -0.043 0.000 0.216 148 G HA3 0.087 4.021 3.960 -0.043 0.000 0.216 148 G C 2.057 176.974 174.900 0.027 0.000 1.162 148 G CA 1.455 46.568 45.100 0.022 0.000 0.777 148 G HN 0.648 nan 8.290 nan 0.000 0.539 149 A N 0.396 123.268 122.820 0.087 0.000 1.933 149 A HA 0.075 4.370 4.320 -0.043 0.000 0.218 149 A C 2.338 179.869 177.584 -0.087 0.000 1.175 149 A CA 1.304 53.368 52.037 0.044 0.000 0.628 149 A CB -0.397 18.632 19.000 0.048 0.000 0.814 149 A HN 0.290 nan 8.150 nan 0.000 0.444 150 L N -0.312 120.791 121.223 -0.199 0.000 2.042 150 L HA -0.204 4.110 4.340 -0.043 0.000 0.210 150 L C 2.709 179.490 176.870 -0.148 0.000 1.076 150 L CA 1.529 56.239 54.840 -0.216 0.000 0.749 150 L CB -1.372 40.492 42.059 -0.324 0.000 0.893 150 L HN 0.533 nan 8.230 nan 0.000 0.432 151 C N -2.003 117.211 119.300 -0.143 0.000 2.453 151 C HA -0.112 4.322 4.460 -0.043 0.000 0.277 151 C C 2.790 177.731 174.990 -0.082 0.000 1.262 151 C CA 0.595 59.540 59.018 -0.122 0.000 1.718 151 C CB -0.648 27.024 27.740 -0.114 0.000 2.031 151 C HN 0.375 nan 8.230 nan 0.000 0.480 152 V N 1.069 120.950 119.914 -0.056 0.000 2.332 152 V HA -0.222 3.872 4.120 -0.043 0.000 0.248 152 V C 2.481 178.546 176.094 -0.048 0.000 1.055 152 V CA 2.461 64.739 62.300 -0.036 0.000 1.038 152 V CB -0.753 31.067 31.823 -0.005 0.000 0.651 152 V HN 0.593 nan 8.190 nan 0.000 0.450 153 E N 0.655 120.816 120.200 -0.065 0.000 2.077 153 E HA -0.182 4.142 4.350 -0.043 0.000 0.193 153 E C 2.248 178.811 176.600 -0.061 0.000 0.989 153 E CA 1.890 58.246 56.400 -0.073 0.000 0.800 153 E CB -0.394 29.248 29.700 -0.097 0.000 0.746 153 E HN 0.551 nan 8.360 nan 0.000 0.452 154 S N -0.414 115.245 115.700 -0.068 0.000 2.365 154 S HA -0.180 4.265 4.470 -0.043 0.000 0.225 154 S C 2.035 176.605 174.600 -0.051 0.000 1.039 154 S CA 1.397 59.560 58.200 -0.062 0.000 1.033 154 S CB -0.490 62.656 63.200 -0.090 0.000 0.887 154 S HN 0.193 nan 8.310 nan 0.000 0.447 155 V N 2.363 122.244 119.914 -0.054 0.000 2.307 155 V HA -0.174 3.920 4.120 -0.043 0.000 0.245 155 V C 2.090 178.166 176.094 -0.031 0.000 1.045 155 V CA 1.824 64.099 62.300 -0.043 0.000 1.024 155 V CB -0.862 30.936 31.823 -0.042 0.000 0.651 155 V HN 0.334 nan 8.190 nan 0.000 0.449 156 D N 0.304 120.686 120.400 -0.031 0.000 2.149 156 D HA -0.193 4.421 4.640 -0.043 0.000 0.194 156 D C 1.941 178.230 176.300 -0.019 0.000 1.001 156 D CA 1.424 55.410 54.000 -0.024 0.000 0.849 156 D CB -0.199 40.583 40.800 -0.030 0.000 0.939 156 D HN 0.409 nan 8.370 nan 0.000 0.449 157 K N 0.467 120.855 120.400 -0.020 0.000 2.446 157 K HA 0.068 4.363 4.320 -0.043 0.000 0.203 157 K C -0.390 176.204 176.600 -0.010 0.000 1.027 157 K CA -0.027 56.254 56.287 -0.009 0.000 1.166 157 K CB 0.333 32.832 32.500 -0.002 0.000 0.869 157 K HN 0.168 nan 8.250 nan 0.000 0.504 158 E N 0.549 120.739 120.200 -0.016 0.000 2.297 158 E HA -0.220 4.104 4.350 -0.043 0.000 0.228 158 E C -0.678 175.910 176.600 -0.020 0.000 1.213 158 E CA 0.517 56.907 56.400 -0.018 0.000 0.712 158 E CB -1.420 28.273 29.700 -0.012 0.000 1.202 158 E HN 0.378 nan 8.360 nan 0.000 0.376 159 M N 0.948 120.531 119.600 -0.028 0.000 2.325 159 M HA 0.153 4.607 4.480 -0.043 0.000 0.305 159 M C 0.988 177.257 176.300 -0.053 0.000 1.047 159 M CA -0.316 54.964 55.300 -0.033 0.000 0.981 159 M CB 1.135 33.719 32.600 -0.026 0.000 1.307 159 M HN -0.048 nan 8.290 nan 0.000 0.418 160 Q N 1.135 120.905 119.800 -0.050 0.000 2.119 160 Q HA -0.096 4.218 4.340 -0.043 0.000 0.201 160 Q C 1.908 177.860 176.000 -0.081 0.000 0.972 160 Q CA 1.571 57.337 55.803 -0.062 0.000 0.847 160 Q CB 0.123 28.831 28.738 -0.050 0.000 0.903 160 Q HN 0.691 nan 8.270 nan 0.000 0.433 161 V N -0.422 119.449 119.914 -0.073 0.000 2.594 161 V HA -0.170 3.924 4.120 -0.043 0.000 0.253 161 V C 1.798 177.811 176.094 -0.135 0.000 1.069 161 V CA 1.343 63.590 62.300 -0.088 0.000 1.082 161 V CB -0.256 31.530 31.823 -0.061 0.000 0.680 161 V HN 0.467 nan 8.190 nan 0.000 0.469 162 L N -0.568 120.572 121.223 -0.139 0.000 2.191 162 L HA -0.116 4.198 4.340 -0.043 0.000 0.212 162 L C 2.486 179.170 176.870 -0.310 0.000 1.103 162 L CA 1.475 56.183 54.840 -0.221 0.000 0.769 162 L CB -0.287 41.679 42.059 -0.155 0.000 0.908 162 L HN 0.301 nan 8.230 nan 0.000 0.438 163 V N -0.311 119.470 119.914 -0.222 0.000 2.287 163 V HA -0.317 3.777 4.120 -0.043 0.000 0.248 163 V C 2.550 178.487 176.094 -0.262 0.000 1.053 163 V CA 2.215 64.381 62.300 -0.223 0.000 1.027 163 V CB -0.712 31.022 31.823 -0.148 0.000 0.646 163 V HN 0.632 nan 8.190 nan 0.000 0.447 164 S N -0.066 115.497 115.700 -0.229 0.000 2.406 164 S HA -0.111 4.333 4.470 -0.043 0.000 0.228 164 S C 1.982 176.382 174.600 -0.334 0.000 1.020 164 S CA 0.681 58.746 58.200 -0.226 0.000 0.965 164 S CB -0.406 62.703 63.200 -0.152 0.000 0.798 164 S HN 0.522 nan 8.310 nan 0.000 0.488 165 R N 1.101 121.338 120.500 -0.438 0.000 2.073 165 R HA 0.045 4.360 4.340 -0.043 0.000 0.234 165 R C 2.264 177.805 176.300 -1.265 0.000 1.134 165 R CA 1.598 57.275 56.100 -0.705 0.000 0.952 165 R CB -0.776 29.119 30.300 -0.675 0.000 0.850 165 R HN 0.461 nan 8.270 nan 0.000 0.433 166 I N 0.899 120.764 120.570 -1.175 0.000 2.163 166 I HA -0.288 3.856 4.170 -0.043 0.000 0.243 166 I C 2.740 178.510 176.117 -0.578 0.000 1.085 166 I CA 1.356 62.028 61.300 -1.048 0.000 1.347 166 I CB -0.562 37.062 38.000 -0.626 0.000 1.044 166 I HN 0.157 nan 8.210 nan 0.000 0.408 167 A N 0.910 123.491 122.820 -0.400 0.000 1.873 167 A HA -0.285 4.009 4.320 -0.043 0.000 0.218 167 A C 2.545 180.038 177.584 -0.152 0.000 1.193 167 A CA 2.404 54.307 52.037 -0.223 0.000 0.629 167 A CB -1.066 17.833 19.000 -0.169 0.000 0.826 167 A HN 0.466 nan 8.150 nan 0.000 0.447 168 A N -1.628 121.074 122.820 -0.198 0.000 1.933 168 A HA -0.127 4.167 4.320 -0.043 0.000 0.218 168 A C 1.955 179.567 177.584 0.047 0.000 1.175 168 A CA 1.496 53.481 52.037 -0.086 0.000 0.628 168 A CB -0.789 18.142 19.000 -0.114 0.000 0.814 168 A HN 0.752 nan 8.150 nan 0.000 0.444 169 W N -0.360 120.851 121.300 -0.147 0.000 2.358 169 W HA -0.084 4.551 4.660 -0.041 0.000 0.303 169 W C 2.370 178.952 176.519 0.104 0.000 1.208 169 W CA 0.979 58.274 57.345 -0.084 0.000 1.274 169 W CB -1.158 28.047 29.460 -0.425 0.000 1.138 169 W HN 0.309 nan 8.180 nan 0.000 0.515 170 M N -0.212 119.516 119.600 0.213 0.000 2.132 170 M HA -0.114 4.340 4.480 -0.043 0.000 0.263 170 M C 2.383 178.945 176.300 0.437 0.000 1.065 170 M CA 2.036 57.565 55.300 0.383 0.000 1.122 170 M CB -0.743 31.861 32.600 0.007 0.000 1.365 170 M HN -0.071 nan 8.290 nan 0.000 0.411 171 A N -0.138 122.821 122.820 0.231 0.000 1.898 171 A HA -0.141 4.154 4.320 -0.043 0.000 0.216 171 A C 2.170 179.876 177.584 0.204 0.000 1.181 171 A CA 2.185 54.340 52.037 0.197 0.000 0.620 171 A CB -1.175 17.888 19.000 0.105 0.000 0.819 171 A HN 0.442 nan 8.150 nan 0.000 0.442 172 T N -1.483 113.176 114.554 0.175 0.000 2.652 172 T HA -0.212 4.112 4.350 -0.043 0.000 0.267 172 T C 1.824 176.667 174.700 0.238 0.000 1.039 172 T CA 1.854 64.016 62.100 0.103 0.000 1.153 172 T CB -0.489 68.318 68.868 -0.102 0.000 0.863 172 T HN 0.529 nan 8.240 nan 0.000 0.428 173 Y N 1.359 121.898 120.300 0.397 0.000 2.181 173 Y HA -0.067 4.456 4.550 -0.045 0.000 0.288 173 Y C 2.072 178.091 175.900 0.199 0.000 1.146 173 Y CA 1.001 59.395 58.100 0.489 0.000 1.164 173 Y CB -0.453 38.429 38.460 0.703 0.000 0.982 173 Y HN 0.124 nan 8.280 nan 0.000 0.515 174 L N -0.115 121.325 121.223 0.362 0.000 1.994 174 L HA -0.285 4.030 4.340 -0.043 0.000 0.208 174 L C 2.258 179.185 176.870 0.095 0.000 1.071 174 L CA 1.589 56.545 54.840 0.192 0.000 0.745 174 L CB -0.648 41.595 42.059 0.307 0.000 0.892 174 L HN 0.234 nan 8.230 nan 0.000 0.431 175 N N -0.290 118.467 118.700 0.096 0.000 2.120 175 N HA -0.173 4.542 4.740 -0.043 0.000 0.188 175 N C 1.421 176.887 175.510 -0.073 0.000 1.024 175 N CA 1.458 54.529 53.050 0.034 0.000 0.852 175 N CB -0.265 38.246 38.487 0.040 0.000 1.003 175 N HN 0.325 nan 8.380 nan 0.000 0.424 176 D N -0.574 119.722 120.400 -0.174 0.000 2.162 176 D HA -0.007 4.607 4.640 -0.043 0.000 0.205 176 D C 1.517 177.476 176.300 -0.569 0.000 0.964 176 D CA 1.061 54.819 54.000 -0.403 0.000 0.847 176 D CB -0.047 40.397 40.800 -0.594 0.000 0.988 176 D HN 0.424 nan 8.370 nan 0.000 0.480 177 H N -1.091 117.768 119.070 -0.353 0.000 2.855 177 H HA 0.298 4.827 4.556 -0.044 0.000 0.259 177 H C 1.761 176.846 175.328 -0.404 0.000 0.972 177 H CA 0.146 55.906 56.048 -0.481 0.000 1.213 177 H CB 1.306 30.485 29.762 -0.972 0.000 1.451 177 H HN 0.076 nan 8.280 nan 0.000 0.484 178 L N 0.176 121.264 121.223 -0.225 0.000 2.500 178 L HA 0.046 4.361 4.340 -0.043 0.000 0.219 178 L C 2.403 179.233 176.870 -0.067 0.000 1.057 178 L CA 0.292 54.997 54.840 -0.226 0.000 0.854 178 L CB 0.298 42.200 42.059 -0.262 0.000 1.078 178 L HN 0.030 nan 8.230 nan 0.000 0.480 179 E N 1.376 121.566 120.200 -0.017 0.000 2.097 179 E HA -0.196 4.128 4.350 -0.043 0.000 0.196 179 E C -0.764 175.845 176.600 0.015 0.000 1.000 179 E CA 1.879 58.301 56.400 0.037 0.000 0.804 179 E CB -0.935 28.793 29.700 0.048 0.000 0.740 179 E HN 0.234 nan 8.360 nan 0.000 0.454 180 P HA -0.127 nan 4.420 nan 0.000 0.214 180 P C 0.885 178.182 177.300 -0.006 0.000 1.163 180 P CA 1.592 64.684 63.100 -0.014 0.000 0.883 180 P CB -0.410 31.276 31.700 -0.024 0.000 0.788 181 W N 0.310 121.499 121.300 -0.185 0.000 2.321 181 W HA -0.216 4.416 4.660 -0.048 0.000 0.306 181 W C 1.991 178.336 176.519 -0.291 0.000 1.217 181 W CA 1.411 58.615 57.345 -0.235 0.000 1.257 181 W CB -0.764 28.520 29.460 -0.292 0.000 1.145 181 W HN -0.188 nan 8.180 nan 0.000 0.509 182 I N 0.163 120.796 120.570 0.105 0.000 2.142 182 I HA -0.366 3.778 4.170 -0.043 0.000 0.240 182 I C 2.516 178.533 176.117 -0.167 0.000 1.078 182 I CA 1.741 62.988 61.300 -0.088 0.000 1.343 182 I CB -0.775 37.175 38.000 -0.083 0.000 1.046 182 I HN 0.004 nan 8.210 nan 0.000 0.405 183 Q N 0.763 120.511 119.800 -0.086 0.000 2.096 183 Q HA -0.222 4.092 4.340 -0.043 0.000 0.204 183 Q C 1.966 177.880 176.000 -0.142 0.000 0.982 183 Q CA 1.660 57.424 55.803 -0.065 0.000 0.850 183 Q CB -0.111 28.612 28.738 -0.025 0.000 0.901 183 Q HN 0.464 nan 8.270 nan 0.000 0.422 184 E N -0.560 119.501 120.200 -0.233 0.000 2.347 184 E HA -0.038 4.286 4.350 -0.043 0.000 0.196 184 E C 0.432 176.788 176.600 -0.406 0.000 1.008 184 E CA 0.347 56.579 56.400 -0.278 0.000 0.852 184 E CB 0.082 29.616 29.700 -0.277 0.000 0.783 184 E HN 0.392 nan 8.360 nan 0.000 0.505 185 N N -0.272 118.068 118.700 -0.599 0.000 2.273 185 N HA 0.070 4.784 4.740 -0.043 0.000 0.231 185 N C 0.485 175.886 175.510 -0.181 0.000 1.134 185 N CA 0.464 53.139 53.050 -0.626 0.000 0.856 185 N CB 1.640 39.239 38.487 -1.479 0.000 1.068 185 N HN 0.182 nan 8.380 nan 0.000 0.510 186 G N 0.559 109.308 108.800 -0.085 0.000 2.179 186 G HA2 -0.145 3.789 3.960 -0.043 0.000 0.220 186 G HA3 -0.145 3.789 3.960 -0.043 0.000 0.220 186 G C 0.428 175.403 174.900 0.124 0.000 0.990 186 G CA -0.018 45.107 45.100 0.042 0.000 0.646 186 G HN 0.681 nan 8.290 nan 0.000 0.517 187 G N -1.958 106.932 108.800 0.150 0.000 2.846 187 G HA2 -0.105 3.829 3.960 -0.043 0.000 0.660 187 G HA3 -0.105 3.829 3.960 -0.043 0.000 0.660 187 G C 0.663 175.725 174.900 0.269 0.000 1.464 187 G CA 0.418 45.631 45.100 0.188 0.000 0.891 187 G HN 1.008 nan 8.290 nan 0.000 0.552 188 W N -0.312 121.167 121.300 0.299 0.000 2.364 188 W HA -0.021 4.651 4.660 0.019 0.000 0.281 188 W C 2.273 178.854 176.519 0.104 0.000 1.219 188 W CA 1.100 58.552 57.345 0.179 0.000 1.220 188 W CB 0.005 29.551 29.460 0.142 0.000 1.127 188 W HN 0.648 nan 8.180 nan 0.000 0.556 189 D N -0.813 119.768 120.400 0.301 0.000 2.123 189 D HA -0.156 4.458 4.640 -0.043 0.000 0.196 189 D C 2.063 178.418 176.300 0.092 0.000 0.992 189 D CA 1.967 56.071 54.000 0.173 0.000 0.833 189 D CB -0.803 40.075 40.800 0.131 0.000 0.954 189 D HN 0.075 nan 8.370 nan 0.000 0.455 190 T N 0.287 114.893 114.554 0.087 0.000 2.904 190 T HA -0.100 4.225 4.350 -0.043 0.000 0.267 190 T C 1.666 176.272 174.700 -0.156 0.000 1.059 190 T CA 0.318 62.429 62.100 0.018 0.000 1.137 190 T CB -0.369 68.573 68.868 0.125 0.000 0.879 190 T HN 0.118 nan 8.240 nan 0.000 0.467 191 F N 2.144 121.784 119.950 -0.517 0.000 2.095 191 F HA -0.164 4.334 4.527 -0.048 0.000 0.298 191 F C 2.190 177.808 175.800 -0.303 0.000 1.104 191 F CA 0.953 58.450 58.000 -0.839 0.000 1.232 191 F CB -0.645 37.767 39.000 -0.980 0.000 0.987 191 F HN -0.090 nan 8.300 nan 0.000 0.475 192 V N 0.617 120.491 119.914 -0.066 0.000 2.343 192 V HA -0.304 3.790 4.120 -0.043 0.000 0.247 192 V C 2.265 178.236 176.094 -0.204 0.000 1.051 192 V CA 2.320 64.563 62.300 -0.094 0.000 1.036 192 V CB -0.727 31.137 31.823 0.068 0.000 0.654 192 V HN 0.374 nan 8.190 nan 0.000 0.451 193 E N 0.018 120.112 120.200 -0.177 0.000 2.049 193 E HA -0.246 4.079 4.350 -0.043 0.000 0.198 193 E C 2.227 178.639 176.600 -0.313 0.000 1.007 193 E CA 1.667 57.956 56.400 -0.186 0.000 0.809 193 E CB -0.275 29.349 29.700 -0.127 0.000 0.749 193 E HN 0.491 nan 8.360 nan 0.000 0.450 194 L N -0.805 120.119 121.223 -0.499 0.000 1.994 194 L HA -0.179 4.135 4.340 -0.043 0.000 0.208 194 L C 1.624 177.915 176.870 -0.966 0.000 1.071 194 L CA 1.361 55.688 54.840 -0.854 0.000 0.745 194 L CB -0.177 41.116 42.059 -1.278 0.000 0.892 194 L HN 0.221 nan 8.230 nan 0.000 0.431 195 Y N -1.238 118.756 120.300 -0.509 0.000 2.588 195 Y HA 0.328 4.850 4.550 -0.047 0.000 0.247 195 Y C 1.439 177.100 175.900 -0.399 0.000 1.157 195 Y CA -0.537 57.278 58.100 -0.475 0.000 1.215 195 Y CB -0.040 38.038 38.460 -0.637 0.000 1.245 195 Y HN 0.007 nan 8.280 nan 0.000 0.534 196 G N 0.000 108.637 108.800 -0.272 0.000 5.446 196 G HA2 0.000 3.934 3.960 -0.043 0.000 0.244 196 G HA3 0.000 3.934 3.960 -0.043 0.000 0.244 196 G CA 0.000 45.023 45.100 -0.129 0.000 0.502 196 G HN 0.000 nan 8.290 nan 0.000 0.925