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 1s57_1_D DATA FIRST_RESID 79 DATA SEQUENCE SMEDVEETYI MVKPDGIQRG LVGEIISRFE KKGFKLIGLK MFQCPKELAE DATA SEQUENCE EHYKDLSAKS FFPNLIEYIT SGPVVCMAWE GVGVVASARK LIGKTDPLQA DATA SEQUENCE EPGTIRGDLA VQTGRNIVHG SDSPENGKRE IGLWFKEGEL CKWDSALATW DATA SEQUENCE LRE 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 79 S HA 0.000 nan 4.470 nan 0.000 0.327 79 S C 0.000 174.583 174.600 -0.029 0.000 1.055 79 S CA 0.000 58.180 58.200 -0.033 0.000 1.107 79 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 80 M N 1.658 121.245 119.600 -0.022 0.000 2.080 80 M HA 0.484 4.964 4.480 -0.001 0.000 0.350 80 M C -0.496 175.797 176.300 -0.012 0.000 1.143 80 M CA 0.036 55.325 55.300 -0.018 0.000 1.064 80 M CB 0.887 33.478 32.600 -0.016 0.000 1.429 80 M HN 0.608 nan 8.290 nan 0.000 0.418 81 E N 1.541 121.734 120.200 -0.011 0.000 2.378 81 E HA 0.315 4.665 4.350 -0.001 0.000 0.265 81 E C -1.243 175.355 176.600 -0.003 0.000 0.932 81 E CA -1.042 55.357 56.400 -0.003 0.000 0.795 81 E CB 1.953 31.655 29.700 0.004 0.000 1.296 81 E HN 0.543 nan 8.360 nan 0.000 0.438 82 D N 0.717 121.118 120.400 0.002 0.000 2.317 82 D HA 0.134 4.774 4.640 -0.001 0.000 0.234 82 D C -0.377 175.924 176.300 0.002 0.000 1.112 82 D CA -0.482 53.517 54.000 -0.001 0.000 0.840 82 D CB 1.119 41.918 40.800 -0.001 0.000 1.078 82 D HN 0.002 nan 8.370 nan 0.000 0.486 83 V N 4.062 123.973 119.914 -0.005 0.000 2.389 83 V HA 0.137 4.257 4.120 -0.001 0.000 0.264 83 V C 0.859 176.944 176.094 -0.015 0.000 1.049 83 V CA -0.363 61.935 62.300 -0.004 0.000 0.932 83 V CB 0.053 31.865 31.823 -0.017 0.000 1.011 83 V HN 0.612 nan 8.190 nan 0.000 0.475 84 E N 4.442 124.631 120.200 -0.019 0.000 2.284 84 E HA 0.738 5.088 4.350 -0.001 0.000 0.255 84 E C -0.948 175.625 176.600 -0.045 0.000 1.052 84 E CA -1.069 55.313 56.400 -0.029 0.000 0.904 84 E CB 1.916 31.599 29.700 -0.029 0.000 1.217 84 E HN 0.663 nan 8.360 nan 0.000 0.438 85 E N -0.165 120.012 120.200 -0.039 0.000 2.288 85 E HA 0.398 4.747 4.350 -0.001 0.000 0.268 85 E C -1.255 175.331 176.600 -0.024 0.000 0.885 85 E CA -0.884 55.493 56.400 -0.038 0.000 0.767 85 E CB 2.398 32.079 29.700 -0.032 0.000 1.220 85 E HN 0.439 nan 8.360 nan 0.000 0.427 86 T N 0.932 115.473 114.554 -0.022 0.000 2.903 86 T HA 0.323 4.673 4.350 -0.001 0.000 0.299 86 T C -1.888 172.860 174.700 0.080 0.000 1.093 86 T CA -0.560 61.538 62.100 -0.004 0.000 1.002 86 T CB 0.759 69.555 68.868 -0.121 0.000 1.127 86 T HN 0.425 nan 8.240 nan 0.000 0.488 87 Y N 4.701 124.997 120.300 -0.005 0.000 2.326 87 Y HA 0.698 5.247 4.550 -0.001 0.000 0.337 87 Y C -0.780 175.090 175.900 -0.049 0.000 1.023 87 Y CA -1.223 56.899 58.100 0.036 0.000 1.143 87 Y CB 0.421 38.937 38.460 0.094 0.000 1.183 87 Y HN 0.519 nan 8.280 nan 0.000 0.485 88 I N 8.390 128.600 120.570 -0.600 0.000 2.466 88 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 88 I C -0.792 174.895 176.117 -0.717 0.000 1.026 88 I CA -0.794 60.167 61.300 -0.565 0.000 1.078 88 I CB 1.847 39.588 38.000 -0.431 0.000 1.249 88 I HN 0.628 nan 8.210 nan 0.000 0.429 89 M N 7.054 126.300 119.600 -0.589 0.000 2.259 89 M HA 0.508 4.988 4.480 -0.001 0.000 0.304 89 M C -1.621 174.578 176.300 -0.168 0.000 1.019 89 M CA -0.664 54.349 55.300 -0.478 0.000 0.922 89 M CB 1.982 34.214 32.600 -0.614 0.000 1.600 89 M HN 0.279 nan 8.290 nan 0.000 0.433 90 V N 5.818 125.675 119.914 -0.095 0.000 2.408 90 V HA 0.269 4.389 4.120 -0.001 0.000 0.267 90 V C 0.234 176.322 176.094 -0.010 0.000 1.047 90 V CA -0.476 61.821 62.300 -0.006 0.000 0.937 90 V CB 0.702 32.543 31.823 0.031 0.000 0.999 90 V HN 0.857 nan 8.190 nan 0.000 0.472 91 K N 5.573 125.992 120.400 0.031 0.000 2.149 91 K HA 0.193 4.512 4.320 -0.001 0.000 0.245 91 K C -1.534 175.070 176.600 0.006 0.000 1.024 91 K CA -1.245 55.058 56.287 0.027 0.000 0.899 91 K CB 0.178 32.759 32.500 0.135 0.000 1.038 91 K HN 0.273 nan 8.250 nan 0.000 0.496 92 P HA -0.261 nan 4.420 nan 0.000 0.217 92 P C 0.521 177.845 177.300 0.040 0.000 1.151 92 P CA 1.604 64.663 63.100 -0.068 0.000 0.849 92 P CB 0.029 31.594 31.700 -0.225 0.000 0.787 93 D N -1.205 119.274 120.400 0.133 0.000 2.178 93 D HA -0.102 4.537 4.640 -0.001 0.000 0.201 93 D C 2.157 178.510 176.300 0.089 0.000 0.980 93 D CA 1.645 55.732 54.000 0.144 0.000 0.842 93 D CB -1.528 39.390 40.800 0.196 0.000 0.948 93 D HN 0.181 nan 8.370 nan 0.000 0.472 94 G N 0.483 109.331 108.800 0.080 0.000 2.408 94 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.217 94 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.217 94 G C 1.641 176.571 174.900 0.049 0.000 1.150 94 G CA 0.487 45.624 45.100 0.061 0.000 0.776 94 G HN 0.206 nan 8.290 nan 0.000 0.542 95 I N 0.521 121.117 120.570 0.044 0.000 2.233 95 I HA -0.079 4.090 4.170 -0.001 0.000 0.243 95 I C 2.790 178.928 176.117 0.035 0.000 1.093 95 I CA 0.811 62.133 61.300 0.037 0.000 1.380 95 I CB -0.351 37.666 38.000 0.029 0.000 1.067 95 I HN 0.089 nan 8.210 nan 0.000 0.413 96 Q N 0.349 120.172 119.800 0.038 0.000 2.170 96 Q HA -0.117 4.222 4.340 -0.001 0.000 0.203 96 Q C 2.092 178.113 176.000 0.035 0.000 0.976 96 Q CA 1.225 57.050 55.803 0.036 0.000 0.858 96 Q CB -0.220 28.544 28.738 0.045 0.000 0.907 96 Q HN 0.522 nan 8.270 nan 0.000 0.433 97 R N -0.659 119.864 120.500 0.038 0.000 2.317 97 R HA 0.136 4.476 4.340 -0.001 0.000 0.208 97 R C 0.752 177.069 176.300 0.028 0.000 0.914 97 R CA 0.458 56.578 56.100 0.032 0.000 1.060 97 R CB 0.335 30.656 30.300 0.035 0.000 1.015 97 R HN 0.255 nan 8.270 nan 0.000 0.498 98 G N 1.654 110.472 108.800 0.030 0.000 2.295 98 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.287 98 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.287 98 G C 0.302 175.220 174.900 0.031 0.000 1.055 98 G CA -0.011 45.107 45.100 0.029 0.000 0.922 98 G HN 0.327 nan 8.290 nan 0.000 0.503 99 L N -0.668 120.577 121.223 0.036 0.000 2.728 99 L HA 0.165 4.505 4.340 -0.001 0.000 0.238 99 L C 2.456 179.356 176.870 0.051 0.000 1.143 99 L CA -0.253 54.609 54.840 0.037 0.000 0.937 99 L CB 0.292 42.372 42.059 0.034 0.000 1.225 99 L HN 0.201 nan 8.230 nan 0.000 0.507 100 V N 0.962 120.910 119.914 0.057 0.000 2.255 100 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 100 V C 2.632 178.781 176.094 0.091 0.000 1.051 100 V CA 2.466 64.811 62.300 0.076 0.000 1.018 100 V CB -1.066 30.798 31.823 0.068 0.000 0.641 100 V HN 0.596 nan 8.190 nan 0.000 0.445 101 G N -0.852 107.992 108.800 0.073 0.000 2.418 101 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.217 101 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.217 101 G C 1.541 176.485 174.900 0.074 0.000 1.158 101 G CA 0.992 46.138 45.100 0.077 0.000 0.771 101 G HN 0.600 nan 8.290 nan 0.000 0.545 102 E N 0.044 120.273 120.200 0.048 0.000 2.077 102 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 102 E C 2.448 179.055 176.600 0.012 0.000 0.989 102 E CA 0.811 57.224 56.400 0.022 0.000 0.800 102 E CB -0.204 29.501 29.700 0.008 0.000 0.746 102 E HN 0.526 nan 8.360 nan 0.000 0.452 103 I N 0.633 121.228 120.570 0.043 0.000 2.252 103 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 103 I C 2.346 178.544 176.117 0.136 0.000 1.102 103 I CA 0.807 62.135 61.300 0.047 0.000 1.385 103 I CB -0.174 37.895 38.000 0.116 0.000 1.064 103 I HN 0.212 nan 8.210 nan 0.000 0.414 104 I N 0.141 120.852 120.570 0.236 0.000 2.226 104 I HA -0.283 3.886 4.170 -0.001 0.000 0.245 104 I C 2.605 178.905 176.117 0.305 0.000 1.100 104 I CA 1.249 62.795 61.300 0.410 0.000 1.374 104 I CB -0.300 37.917 38.000 0.363 0.000 1.057 104 I HN 0.138 nan 8.210 nan 0.000 0.413 105 S N 0.341 116.132 115.700 0.152 0.000 2.400 105 S HA -0.153 4.317 4.470 -0.001 0.000 0.232 105 S C 2.029 176.624 174.600 -0.008 0.000 1.025 105 S CA 1.113 59.367 58.200 0.089 0.000 0.993 105 S CB -0.259 62.968 63.200 0.044 0.000 0.808 105 S HN 0.368 nan 8.310 nan 0.000 0.478 106 R N -0.159 120.252 120.500 -0.148 0.000 2.096 106 R HA -0.049 4.291 4.340 -0.001 0.000 0.235 106 R C 1.765 177.812 176.300 -0.421 0.000 1.127 106 R CA 1.319 57.214 56.100 -0.342 0.000 0.968 106 R CB -0.429 29.535 30.300 -0.559 0.000 0.861 106 R HN 0.416 nan 8.270 nan 0.000 0.440 107 F N 0.853 120.669 119.950 -0.224 0.000 2.293 107 F HA 0.006 4.532 4.527 -0.000 0.000 0.297 107 F C 2.248 177.975 175.800 -0.123 0.000 1.089 107 F CA 0.740 58.485 58.000 -0.425 0.000 1.377 107 F CB -0.244 37.917 39.000 -1.398 0.000 1.051 107 F HN -0.004 nan 8.300 nan 0.000 0.511 108 E N 0.447 120.802 120.200 0.258 0.000 2.047 108 E HA -0.183 4.166 4.350 -0.001 0.000 0.191 108 E C 2.033 178.735 176.600 0.170 0.000 0.987 108 E CA 1.064 57.682 56.400 0.363 0.000 0.799 108 E CB -0.121 29.786 29.700 0.344 0.000 0.752 108 E HN 0.364 nan 8.360 nan 0.000 0.449 109 K N 0.746 121.189 120.400 0.072 0.000 2.211 109 K HA -0.158 4.161 4.320 -0.001 0.000 0.203 109 K C 2.079 178.659 176.600 -0.034 0.000 1.050 109 K CA 0.908 57.202 56.287 0.012 0.000 0.945 109 K CB -0.012 32.474 32.500 -0.022 0.000 0.732 109 K HN -0.143 nan 8.250 nan 0.000 0.451 110 K N 0.083 120.445 120.400 -0.064 0.000 2.097 110 K HA -0.125 4.195 4.320 -0.001 0.000 0.206 110 K C 1.053 177.509 176.600 -0.240 0.000 1.049 110 K CA 1.858 58.057 56.287 -0.146 0.000 0.933 110 K CB 0.005 32.435 32.500 -0.116 0.000 0.717 110 K HN 0.273 nan 8.250 nan 0.000 0.442 111 G N -2.012 106.698 108.800 -0.149 0.000 2.183 111 G HA2 -0.136 3.824 3.960 -0.001 0.000 0.168 111 G HA3 -0.136 3.824 3.960 -0.001 0.000 0.168 111 G C -0.171 174.660 174.900 -0.116 0.000 1.008 111 G CA -0.219 44.791 45.100 -0.149 0.000 0.677 111 G HN 0.113 nan 8.290 nan 0.000 0.498 112 F N 1.008 121.072 119.950 0.191 0.000 2.370 112 F HA 0.631 5.158 4.527 -0.001 0.000 0.319 112 F C 0.900 176.946 175.800 0.409 0.000 1.129 112 F CA -0.737 57.417 58.000 0.258 0.000 1.109 112 F CB 1.011 40.162 39.000 0.251 0.000 1.262 112 F HN -0.055 nan 8.300 nan 0.000 0.534 113 K N 2.243 122.954 120.400 0.518 0.000 2.240 113 K HA 0.415 4.735 4.320 -0.001 0.000 0.271 113 K C -1.269 175.395 176.600 0.105 0.000 1.018 113 K CA -0.826 55.594 56.287 0.221 0.000 0.874 113 K CB 0.898 33.295 32.500 -0.171 0.000 1.098 113 K HN 0.551 nan 8.250 nan 0.000 0.458 114 L N 7.362 128.524 121.223 -0.103 0.000 2.313 114 L HA 0.227 4.567 4.340 -0.001 0.000 0.282 114 L C 0.336 177.127 176.870 -0.131 0.000 1.092 114 L CA 0.449 54.869 54.840 -0.699 0.000 0.831 114 L CB 0.554 42.091 42.059 -0.869 0.000 1.159 114 L HN 0.774 nan 8.230 nan 0.000 0.442 115 I N 1.501 121.916 120.570 -0.258 0.000 4.240 115 I HA 0.605 4.775 4.170 -0.001 0.000 0.331 115 I C 0.533 176.500 176.117 -0.250 0.000 1.381 115 I CA -0.098 61.143 61.300 -0.098 0.000 1.136 115 I CB 0.482 38.417 38.000 -0.108 0.000 1.137 115 I HN 0.614 nan 8.210 nan 0.000 0.411 116 G N 2.249 110.814 108.800 -0.392 0.000 2.753 116 G HA2 0.646 4.606 3.960 -0.001 0.000 0.295 116 G HA3 0.646 4.606 3.960 -0.001 0.000 0.295 116 G C -2.086 172.714 174.900 -0.166 0.000 1.437 116 G CA -0.471 44.335 45.100 -0.490 0.000 1.094 116 G HN 0.096 nan 8.290 nan 0.000 0.540 117 L N 1.506 122.793 121.223 0.107 0.000 2.565 117 L HA 0.875 5.214 4.340 -0.001 0.000 0.261 117 L C -1.212 175.778 176.870 0.200 0.000 0.932 117 L CA -0.656 54.283 54.840 0.164 0.000 0.878 117 L CB 2.067 44.131 42.059 0.008 0.000 1.333 117 L HN 0.864 nan 8.230 nan 0.000 0.409 118 K N 4.189 124.683 120.400 0.157 0.000 2.600 118 K HA 0.436 4.755 4.320 -0.001 0.000 0.262 118 K C -1.669 174.990 176.600 0.099 0.000 0.935 118 K CA -0.848 55.503 56.287 0.107 0.000 0.866 118 K CB 1.419 33.971 32.500 0.086 0.000 1.354 118 K HN 0.697 nan 8.250 nan 0.000 0.419 119 M N 3.813 123.481 119.600 0.115 0.000 2.211 119 M HA 0.476 4.955 4.480 -0.001 0.000 0.356 119 M C -1.673 174.763 176.300 0.226 0.000 1.216 119 M CA -0.243 55.133 55.300 0.128 0.000 1.134 119 M CB 0.471 33.124 32.600 0.088 0.000 1.564 119 M HN 0.726 nan 8.290 nan 0.000 0.463 120 F N 3.491 123.450 119.950 0.014 0.000 2.608 120 F HA 0.353 4.880 4.527 -0.000 0.000 0.309 120 F C -1.265 174.558 175.800 0.039 0.000 1.103 120 F CA -0.648 57.368 58.000 0.027 0.000 0.954 120 F CB 1.704 40.730 39.000 0.043 0.000 1.267 120 F HN 0.560 nan 8.300 nan 0.000 0.444 121 Q N 5.367 124.862 119.800 -0.509 0.000 2.430 121 Q HA 0.299 4.638 4.340 -0.001 0.000 0.245 121 Q C -0.957 174.596 176.000 -0.745 0.000 1.021 121 Q CA -0.259 55.292 55.803 -0.420 0.000 0.867 121 Q CB 0.594 29.160 28.738 -0.286 0.000 1.210 121 Q HN 0.785 nan 8.270 nan 0.000 0.487 122 C N 8.332 127.405 119.300 -0.379 0.000 2.657 122 C HA 0.377 4.836 4.460 -0.001 0.000 0.404 122 C C -1.933 172.937 174.990 -0.199 0.000 1.369 122 C CA -1.424 57.465 59.018 -0.216 0.000 1.665 122 C CB -0.423 27.451 27.740 0.223 0.000 2.453 122 C HN 0.720 nan 8.230 nan 0.000 0.599 123 P HA 0.094 nan 4.420 nan 0.000 0.271 123 P C 0.383 177.631 177.300 -0.086 0.000 1.218 123 P CA 0.016 63.031 63.100 -0.141 0.000 0.780 123 P CB 0.660 32.288 31.700 -0.121 0.000 0.901 124 K N 2.076 122.440 120.400 -0.060 0.000 2.059 124 K HA -0.249 4.071 4.320 -0.001 0.000 0.212 124 K C 1.506 178.095 176.600 -0.018 0.000 1.050 124 K CA 2.153 58.421 56.287 -0.032 0.000 0.927 124 K CB -0.086 32.400 32.500 -0.024 0.000 0.714 124 K HN 0.351 nan 8.250 nan 0.000 0.447 125 E N 0.811 120.995 120.200 -0.027 0.000 2.085 125 E HA -0.211 4.139 4.350 -0.001 0.000 0.194 125 E C 1.850 178.424 176.600 -0.044 0.000 0.994 125 E CA 1.073 57.463 56.400 -0.017 0.000 0.801 125 E CB -0.340 29.344 29.700 -0.026 0.000 0.743 125 E HN 0.224 nan 8.360 nan 0.000 0.453 126 L N 0.641 121.799 121.223 -0.109 0.000 2.056 126 L HA -0.033 4.306 4.340 -0.001 0.000 0.207 126 L C 2.133 178.862 176.870 -0.235 0.000 1.078 126 L CA 1.985 56.685 54.840 -0.234 0.000 0.749 126 L CB -0.892 40.965 42.059 -0.337 0.000 0.901 126 L HN 0.142 nan 8.230 nan 0.000 0.433 127 A N -0.890 121.864 122.820 -0.111 0.000 1.933 127 A HA -0.218 4.102 4.320 -0.001 0.000 0.218 127 A C 2.141 179.848 177.584 0.205 0.000 1.175 127 A CA 1.797 53.879 52.037 0.075 0.000 0.628 127 A CB -0.578 18.514 19.000 0.153 0.000 0.814 127 A HN 0.620 nan 8.150 nan 0.000 0.444 128 E N -0.738 119.558 120.200 0.159 0.000 2.152 128 E HA -0.145 4.204 4.350 -0.001 0.000 0.192 128 E C 1.902 178.663 176.600 0.267 0.000 0.983 128 E CA 0.797 57.390 56.400 0.322 0.000 0.818 128 E CB -0.048 29.821 29.700 0.283 0.000 0.758 128 E HN 0.483 nan 8.360 nan 0.000 0.467 129 E N 0.394 120.656 120.200 0.103 0.000 2.072 129 E HA -0.168 4.182 4.350 -0.001 0.000 0.190 129 E C 1.910 178.538 176.600 0.047 0.000 0.982 129 E CA 0.954 57.378 56.400 0.040 0.000 0.803 129 E CB -0.169 29.502 29.700 -0.048 0.000 0.755 129 E HN 0.313 nan 8.360 nan 0.000 0.453 130 H N -0.722 118.290 119.070 -0.098 0.000 2.352 130 H HA -0.149 4.406 4.556 -0.001 0.000 0.299 130 H C 0.602 175.879 175.328 -0.086 0.000 1.097 130 H CA 1.641 57.607 56.048 -0.136 0.000 1.311 130 H CB -0.170 29.480 29.762 -0.186 0.000 1.377 130 H HN 0.097 nan 8.280 nan 0.000 0.504 131 Y N 0.654 121.020 120.300 0.110 0.000 2.683 131 Y HA 0.198 4.747 4.550 -0.000 0.000 0.297 131 Y C 1.933 177.952 175.900 0.199 0.000 1.147 131 Y CA -0.232 57.954 58.100 0.143 0.000 1.274 131 Y CB -0.109 38.566 38.460 0.357 0.000 1.143 131 Y HN 0.180 nan 8.280 nan 0.000 0.527 132 K N 0.570 121.085 120.400 0.192 0.000 2.077 132 K HA -0.252 4.068 4.320 -0.001 0.000 0.213 132 K C 0.978 177.567 176.600 -0.017 0.000 1.051 132 K CA 2.310 58.638 56.287 0.069 0.000 0.929 132 K CB 0.024 32.542 32.500 0.029 0.000 0.715 132 K HN 0.232 nan 8.250 nan 0.000 0.451 133 D N 0.220 120.635 120.400 0.025 0.000 2.309 133 D HA -0.107 4.533 4.640 -0.001 0.000 0.212 133 D C 1.244 177.533 176.300 -0.017 0.000 0.968 133 D CA 0.905 54.907 54.000 0.004 0.000 0.882 133 D CB 0.124 40.948 40.800 0.040 0.000 0.918 133 D HN 0.337 nan 8.370 nan 0.000 0.503 134 L N 0.296 121.524 121.223 0.009 0.000 2.728 134 L HA 0.101 4.440 4.340 -0.001 0.000 0.238 134 L C 1.988 178.583 176.870 -0.459 0.000 1.143 134 L CA -0.006 54.813 54.840 -0.035 0.000 0.937 134 L CB 0.037 42.267 42.059 0.284 0.000 1.225 134 L HN -0.094 nan 8.230 nan 0.000 0.507 135 S N 0.644 115.854 115.700 -0.817 0.000 2.440 135 S HA -0.187 4.283 4.470 -0.001 0.000 0.240 135 S C 1.844 175.906 174.600 -0.897 0.000 1.014 135 S CA 1.117 58.360 58.200 -1.596 0.000 0.980 135 S CB -0.133 62.526 63.200 -0.901 0.000 0.775 135 S HN 0.412 nan 8.310 nan 0.000 0.499 136 A N 0.795 123.318 122.820 -0.495 0.000 2.220 136 A HA 0.287 4.607 4.320 -0.001 0.000 0.211 136 A C 0.856 178.271 177.584 -0.281 0.000 1.176 136 A CA -0.207 51.647 52.037 -0.304 0.000 0.834 136 A CB -0.001 18.879 19.000 -0.201 0.000 0.868 136 A HN 0.283 nan 8.150 nan 0.000 0.488 137 K N 1.086 121.247 120.400 -0.398 0.000 2.355 137 K HA 0.072 4.392 4.320 -0.001 0.000 0.270 137 K C 1.380 177.712 176.600 -0.448 0.000 1.003 137 K CA 0.696 56.653 56.287 -0.550 0.000 0.957 137 K CB 0.794 32.563 32.500 -1.217 0.000 0.939 137 K HN 0.397 nan 8.250 nan 0.000 0.482 138 S N 1.208 116.715 115.700 -0.320 0.000 2.447 138 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 138 S C 1.548 176.120 174.600 -0.047 0.000 1.006 138 S CA 0.933 59.062 58.200 -0.118 0.000 0.957 138 S CB -0.495 62.694 63.200 -0.020 0.000 0.773 138 S HN 0.609 nan 8.310 nan 0.000 0.507 139 F N -0.509 119.483 119.950 0.069 0.000 2.776 139 F HA 0.458 4.984 4.527 -0.001 0.000 0.300 139 F C 1.462 177.305 175.800 0.072 0.000 1.116 139 F CA -1.480 56.547 58.000 0.046 0.000 1.375 139 F CB -0.888 38.120 39.000 0.013 0.000 1.109 139 F HN 0.129 nan 8.300 nan 0.000 0.585 140 F N 3.181 122.980 119.950 -0.252 0.000 2.065 140 F HA -0.014 4.513 4.527 -0.001 0.000 0.298 140 F C -0.677 175.137 175.800 0.023 0.000 1.112 140 F CA 1.476 59.421 58.000 -0.093 0.000 1.212 140 F CB -1.646 37.241 39.000 -0.189 0.000 0.975 140 F HN -0.071 nan 8.300 nan 0.000 0.476 141 P HA -0.193 nan 4.420 nan 0.000 0.215 141 P C 1.150 178.415 177.300 -0.057 0.000 1.153 141 P CA 2.048 65.121 63.100 -0.044 0.000 0.853 141 P CB -0.113 31.613 31.700 0.043 0.000 0.788 142 N N -1.047 117.664 118.700 0.018 0.000 2.188 142 N HA -0.130 4.610 4.740 -0.001 0.000 0.184 142 N C 1.510 177.049 175.510 0.049 0.000 1.018 142 N CA 0.615 53.690 53.050 0.042 0.000 0.858 142 N CB -0.830 37.697 38.487 0.067 0.000 0.989 142 N HN -0.069 nan 8.380 nan 0.000 0.426 143 L N 0.257 121.496 121.223 0.026 0.000 2.056 143 L HA -0.012 4.328 4.340 -0.001 0.000 0.207 143 L C 1.711 178.563 176.870 -0.030 0.000 1.078 143 L CA 1.461 56.304 54.840 0.005 0.000 0.749 143 L CB -0.552 41.457 42.059 -0.083 0.000 0.901 143 L HN 0.151 nan 8.230 nan 0.000 0.433 144 I N -0.070 120.376 120.570 -0.208 0.000 2.252 144 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 144 I C 2.548 178.639 176.117 -0.044 0.000 1.102 144 I CA 1.417 62.617 61.300 -0.167 0.000 1.385 144 I CB -1.336 36.443 38.000 -0.368 0.000 1.064 144 I HN 0.420 nan 8.210 nan 0.000 0.414 145 E N 0.944 121.128 120.200 -0.027 0.000 2.085 145 E HA -0.294 4.056 4.350 -0.001 0.000 0.194 145 E C 2.328 178.966 176.600 0.063 0.000 0.994 145 E CA 1.575 57.984 56.400 0.016 0.000 0.801 145 E CB -0.568 29.149 29.700 0.029 0.000 0.743 145 E HN 0.483 nan 8.360 nan 0.000 0.453 146 Y N 0.134 120.427 120.300 -0.011 0.000 2.133 146 Y HA -0.106 4.444 4.550 -0.001 0.000 0.287 146 Y C 2.031 177.959 175.900 0.047 0.000 1.134 146 Y CA 1.606 59.713 58.100 0.011 0.000 1.133 146 Y CB -0.630 37.831 38.460 0.001 0.000 0.987 146 Y HN 0.175 nan 8.280 nan 0.000 0.502 147 I N 0.651 121.071 120.570 -0.250 0.000 2.700 147 I HA -0.174 3.995 4.170 -0.001 0.000 0.261 147 I C 1.832 177.880 176.117 -0.115 0.000 1.219 147 I CA 2.034 63.185 61.300 -0.248 0.000 1.463 147 I CB -0.574 37.538 38.000 0.187 0.000 1.092 147 I HN 0.547 nan 8.210 nan 0.000 0.452 148 T N -3.859 110.648 114.554 -0.079 0.000 3.092 148 T HA 0.121 4.471 4.350 -0.001 0.000 0.258 148 T C 1.586 176.247 174.700 -0.066 0.000 1.031 148 T CA 0.379 62.448 62.100 -0.052 0.000 0.925 148 T CB -0.590 68.259 68.868 -0.031 0.000 1.036 148 T HN 0.339 nan 8.240 nan 0.000 0.544 149 S N 0.271 115.918 115.700 -0.089 0.000 2.561 149 S HA 0.492 4.962 4.470 -0.001 0.000 0.225 149 S C 1.041 175.615 174.600 -0.045 0.000 0.977 149 S CA 0.050 58.223 58.200 -0.045 0.000 0.926 149 S CB -0.173 63.029 63.200 0.002 0.000 0.769 149 S HN 0.926 nan 8.310 nan 0.000 0.533 150 G N 0.993 109.751 108.800 -0.070 0.000 2.523 150 G HA2 0.527 4.487 3.960 -0.001 0.000 0.291 150 G HA3 0.527 4.487 3.960 -0.001 0.000 0.291 150 G C -3.541 171.329 174.900 -0.049 0.000 1.450 150 G CA -1.179 43.893 45.100 -0.047 0.000 0.790 150 G HN 0.044 nan 8.290 nan 0.000 0.496 151 P HA 0.422 nan 4.420 nan 0.000 0.272 151 P C 0.191 177.498 177.300 0.012 0.000 1.230 151 P CA -0.110 62.985 63.100 -0.008 0.000 0.788 151 P CB 1.546 33.248 31.700 0.004 0.000 0.949 152 V N -0.822 119.126 119.914 0.056 0.000 3.166 152 V HA 0.658 4.778 4.120 -0.001 0.000 0.317 152 V C -0.469 175.663 176.094 0.063 0.000 1.136 152 V CA -1.022 61.302 62.300 0.040 0.000 1.035 152 V CB 1.897 33.736 31.823 0.027 0.000 1.110 152 V HN 0.238 nan 8.190 nan 0.000 0.450 153 V N 0.720 120.642 119.914 0.014 0.000 2.407 153 V HA 0.373 4.493 4.120 -0.001 0.000 0.291 153 V C -0.142 175.920 176.094 -0.053 0.000 1.018 153 V CA -0.296 62.018 62.300 0.024 0.000 0.842 153 V CB 1.100 32.950 31.823 0.044 0.000 0.996 153 V HN 1.136 nan 8.190 nan 0.000 0.426 154 C N 6.941 126.206 119.300 -0.058 0.000 2.452 154 C HA 0.738 5.198 4.460 -0.001 0.000 0.379 154 C C 0.248 175.314 174.990 0.126 0.000 1.275 154 C CA -0.569 58.372 59.018 -0.128 0.000 2.056 154 C CB -0.105 27.409 27.740 -0.376 0.000 2.506 154 C HN 0.815 nan 8.230 nan 0.000 0.560 155 M N 2.329 122.006 119.600 0.128 0.000 2.484 155 M HA 0.612 5.091 4.480 -0.001 0.000 0.289 155 M C -0.724 175.689 176.300 0.189 0.000 1.206 155 M CA -0.243 55.176 55.300 0.198 0.000 0.892 155 M CB 2.104 34.789 32.600 0.142 0.000 1.712 155 M HN 0.677 nan 8.290 nan 0.000 0.462 156 A N 1.786 124.532 122.820 -0.123 0.000 2.335 156 A HA 0.818 5.138 4.320 -0.001 0.000 0.304 156 A C -2.249 175.142 177.584 -0.322 0.000 1.118 156 A CA -0.389 51.545 52.037 -0.172 0.000 0.757 156 A CB 0.674 19.396 19.000 -0.463 0.000 1.188 156 A HN 0.839 nan 8.150 nan 0.000 0.460 157 W N 0.695 121.889 121.300 -0.176 0.000 2.689 157 W HA 0.655 5.314 4.660 -0.001 0.000 0.340 157 W C 0.273 176.681 176.519 -0.185 0.000 1.060 157 W CA -0.207 57.031 57.345 -0.178 0.000 1.218 157 W CB 1.656 30.938 29.460 -0.297 0.000 1.410 157 W HN 0.749 nan 8.180 nan 0.000 0.528 158 E N 1.084 121.338 120.200 0.090 0.000 2.256 158 E HA 0.751 5.100 4.350 -0.001 0.000 0.267 158 E C -0.219 176.426 176.600 0.075 0.000 0.892 158 E CA -0.725 55.679 56.400 0.007 0.000 0.775 158 E CB 1.951 31.620 29.700 -0.051 0.000 1.207 158 E HN 0.657 nan 8.360 nan 0.000 0.420 159 G N 0.626 109.449 108.800 0.038 0.000 2.328 159 G HA2 0.140 4.100 3.960 -0.001 0.000 0.299 159 G HA3 0.140 4.100 3.960 -0.001 0.000 0.299 159 G C -1.498 173.473 174.900 0.119 0.000 1.435 159 G CA -0.790 44.427 45.100 0.195 0.000 0.865 159 G HN 0.399 nan 8.290 nan 0.000 0.601 160 V N 1.483 121.513 119.914 0.194 0.000 2.427 160 V HA 0.489 4.609 4.120 -0.001 0.000 0.268 160 V C 1.613 177.800 176.094 0.156 0.000 1.046 160 V CA 1.587 63.960 62.300 0.121 0.000 0.970 160 V CB 0.444 32.322 31.823 0.092 0.000 1.001 160 V HN 2.545 nan 8.190 nan 0.000 0.476 161 G N 3.858 112.697 108.800 0.064 0.000 2.160 161 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.251 161 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.251 161 G C 0.713 175.602 174.900 -0.019 0.000 1.008 161 G CA 0.424 45.553 45.100 0.049 0.000 0.724 161 G HN 0.836 nan 8.290 nan 0.000 0.514 162 V N -0.275 119.516 119.914 -0.205 0.000 2.594 162 V HA -0.134 3.985 4.120 -0.001 0.000 0.253 162 V C 2.711 178.563 176.094 -0.403 0.000 1.069 162 V CA 2.662 64.555 62.300 -0.678 0.000 1.082 162 V CB -0.069 31.218 31.823 -0.892 0.000 0.680 162 V HN 0.425 nan 8.190 nan 0.000 0.469 163 V N 0.536 120.325 119.914 -0.209 0.000 2.261 163 V HA -0.198 3.922 4.120 -0.001 0.000 0.246 163 V C 2.792 178.826 176.094 -0.099 0.000 1.047 163 V CA 2.226 64.441 62.300 -0.141 0.000 1.015 163 V CB -1.261 30.518 31.823 -0.072 0.000 0.642 163 V HN 0.621 nan 8.190 nan 0.000 0.446 164 A N -0.892 121.896 122.820 -0.053 0.000 1.930 164 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 164 A C 2.537 180.123 177.584 0.004 0.000 1.175 164 A CA 2.005 54.032 52.037 -0.015 0.000 0.627 164 A CB -0.689 18.315 19.000 0.007 0.000 0.815 164 A HN 0.467 nan 8.150 nan 0.000 0.443 165 S N -0.296 115.415 115.700 0.018 0.000 2.368 165 S HA -0.038 4.432 4.470 -0.001 0.000 0.225 165 S C 2.182 176.840 174.600 0.097 0.000 1.030 165 S CA 1.528 59.792 58.200 0.107 0.000 0.999 165 S CB -0.444 62.939 63.200 0.304 0.000 0.844 165 S HN 0.788 nan 8.310 nan 0.000 0.459 166 A N 2.001 124.812 122.820 -0.014 0.000 1.933 166 A HA -0.039 4.281 4.320 -0.001 0.000 0.218 166 A C 2.277 179.886 177.584 0.040 0.000 1.175 166 A CA 1.069 53.125 52.037 0.032 0.000 0.628 166 A CB -0.563 18.268 19.000 -0.282 0.000 0.814 166 A HN 0.481 nan 8.150 nan 0.000 0.444 167 R N -0.327 120.162 120.500 -0.019 0.000 2.096 167 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 167 R C 2.273 178.583 176.300 0.016 0.000 1.127 167 R CA 1.654 57.747 56.100 -0.012 0.000 0.968 167 R CB -0.372 29.918 30.300 -0.017 0.000 0.861 167 R HN 0.682 nan 8.270 nan 0.000 0.440 168 K N 0.904 121.320 120.400 0.027 0.000 2.057 168 K HA -0.062 4.257 4.320 -0.001 0.000 0.206 168 K C 2.171 178.782 176.600 0.019 0.000 1.050 168 K CA 0.895 57.197 56.287 0.025 0.000 0.935 168 K CB -0.053 32.467 32.500 0.033 0.000 0.715 168 K HN 0.084 nan 8.250 nan 0.000 0.439 169 L N 0.885 122.129 121.223 0.035 0.000 2.191 169 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 169 L C 2.264 179.114 176.870 -0.033 0.000 1.103 169 L CA 0.896 55.724 54.840 -0.019 0.000 0.769 169 L CB -0.200 41.830 42.059 -0.049 0.000 0.908 169 L HN 0.269 nan 8.230 nan 0.000 0.438 170 I N -1.018 119.568 120.570 0.026 0.000 2.333 170 I HA 0.015 4.184 4.170 -0.001 0.000 0.246 170 I C 1.250 177.372 176.117 0.007 0.000 1.106 170 I CA 0.699 62.014 61.300 0.026 0.000 1.411 170 I CB -0.322 37.707 38.000 0.049 0.000 1.082 170 I HN 0.376 nan 8.210 nan 0.000 0.420 171 G N 1.101 109.906 108.800 0.008 0.000 2.661 171 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.685 171 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.685 171 G C -0.493 174.415 174.900 0.013 0.000 1.298 171 G CA -0.870 44.234 45.100 0.005 0.000 0.855 171 G HN 0.148 nan 8.290 nan 0.000 0.560 172 K N -0.211 120.195 120.400 0.010 0.000 2.494 172 K HA 0.229 4.548 4.320 -0.001 0.000 0.273 172 K C 1.901 178.511 176.600 0.017 0.000 0.970 172 K CA 0.576 56.871 56.287 0.013 0.000 0.963 172 K CB 0.171 32.675 32.500 0.007 0.000 0.913 172 K HN 0.552 nan 8.250 nan 0.000 0.502 173 T N 0.598 115.164 114.554 0.020 0.000 2.699 173 T HA -0.184 4.165 4.350 -0.001 0.000 0.268 173 T C 0.569 175.272 174.700 0.004 0.000 1.036 173 T CA 1.451 63.563 62.100 0.021 0.000 1.147 173 T CB -0.169 68.710 68.868 0.017 0.000 0.862 173 T HN 0.577 nan 8.240 nan 0.000 0.446 174 D N 1.401 121.799 120.400 -0.004 0.000 2.339 174 D HA 0.175 4.815 4.640 -0.001 0.000 0.241 174 D C -1.924 174.371 176.300 -0.007 0.000 1.183 174 D CA -2.640 51.353 54.000 -0.012 0.000 0.859 174 D CB 1.553 42.344 40.800 -0.015 0.000 1.067 174 D HN 0.001 nan 8.370 nan 0.000 0.484 175 P HA -0.104 nan 4.420 nan 0.000 0.218 175 P C 1.520 178.816 177.300 -0.008 0.000 1.146 175 P CA 0.857 63.953 63.100 -0.006 0.000 0.813 175 P CB 0.252 31.949 31.700 -0.006 0.000 0.778 176 L N -1.294 119.923 121.223 -0.010 0.000 2.201 176 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 176 L C 2.307 179.173 176.870 -0.008 0.000 1.105 176 L CA 1.197 56.031 54.840 -0.010 0.000 0.775 176 L CB -0.664 41.388 42.059 -0.011 0.000 0.913 176 L HN 0.007 nan 8.230 nan 0.000 0.440 177 Q N -0.044 119.752 119.800 -0.007 0.000 2.376 177 Q HA 0.229 4.569 4.340 -0.001 0.000 0.206 177 Q C 0.940 176.937 176.000 -0.004 0.000 0.921 177 Q CA 0.370 56.170 55.803 -0.005 0.000 0.911 177 Q CB 0.069 28.805 28.738 -0.004 0.000 1.032 177 Q HN 0.368 nan 8.270 nan 0.000 0.510 178 A N 1.757 124.575 122.820 -0.004 0.000 2.531 178 A HA 0.066 4.385 4.320 -0.001 0.000 0.236 178 A C 0.090 177.670 177.584 -0.007 0.000 1.062 178 A CA -0.078 51.957 52.037 -0.004 0.000 0.760 178 A CB 0.105 19.103 19.000 -0.003 0.000 0.995 178 A HN 0.030 nan 8.150 nan 0.000 0.501 179 E N 1.843 122.038 120.200 -0.008 0.000 2.354 179 E HA 0.394 4.744 4.350 -0.001 0.000 0.269 179 E C -2.424 174.167 176.600 -0.015 0.000 1.036 179 E CA -1.639 54.755 56.400 -0.010 0.000 0.876 179 E CB 0.385 30.080 29.700 -0.009 0.000 1.009 179 E HN 0.384 nan 8.360 nan 0.000 0.416 180 P HA 0.087 nan 4.420 nan 0.000 0.266 180 P C 0.281 177.566 177.300 -0.025 0.000 1.195 180 P CA 1.186 64.274 63.100 -0.019 0.000 0.768 180 P CB 0.741 32.431 31.700 -0.017 0.000 0.838 181 G N 1.256 110.037 108.800 -0.032 0.000 2.339 181 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.209 181 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.209 181 G C 0.358 175.225 174.900 -0.055 0.000 1.015 181 G CA 0.196 45.271 45.100 -0.042 0.000 0.635 181 G HN 0.795 nan 8.290 nan 0.000 0.499 182 T N -0.486 114.040 114.554 -0.046 0.000 2.874 182 T HA 0.712 5.061 4.350 -0.001 0.000 0.281 182 T C 1.734 176.400 174.700 -0.057 0.000 0.994 182 T CA -0.063 62.005 62.100 -0.053 0.000 1.015 182 T CB 1.660 70.509 68.868 -0.031 0.000 1.028 182 T HN 0.244 nan 8.240 nan 0.000 0.523 183 I N 0.501 121.030 120.570 -0.069 0.000 2.142 183 I HA -0.159 4.011 4.170 -0.001 0.000 0.240 183 I C 3.088 179.190 176.117 -0.025 0.000 1.078 183 I CA 1.404 62.668 61.300 -0.059 0.000 1.343 183 I CB -0.314 37.650 38.000 -0.060 0.000 1.046 183 I HN 0.671 nan 8.210 nan 0.000 0.405 184 R N 0.449 120.942 120.500 -0.011 0.000 2.090 184 R HA -0.054 4.285 4.340 -0.001 0.000 0.228 184 R C 2.407 178.703 176.300 -0.007 0.000 1.110 184 R CA 1.242 57.341 56.100 -0.001 0.000 0.973 184 R CB -0.610 29.695 30.300 0.009 0.000 0.869 184 R HN 0.442 nan 8.270 nan 0.000 0.440 185 G N 0.824 109.616 108.800 -0.013 0.000 2.422 185 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.218 185 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.218 185 G C 0.836 175.727 174.900 -0.016 0.000 1.140 185 G CA 0.826 45.917 45.100 -0.014 0.000 0.775 185 G HN 0.205 nan 8.290 nan 0.000 0.545 186 D N -0.110 120.277 120.400 -0.021 0.000 2.240 186 D HA 0.097 4.737 4.640 -0.001 0.000 0.206 186 D C 2.108 178.399 176.300 -0.016 0.000 0.963 186 D CA 0.455 54.441 54.000 -0.022 0.000 0.863 186 D CB 0.315 41.096 40.800 -0.032 0.000 0.973 186 D HN 0.331 nan 8.370 nan 0.000 0.501 187 L N -0.545 120.670 121.223 -0.013 0.000 2.966 187 L HA 0.478 4.818 4.340 -0.001 0.000 0.262 187 L C 0.401 177.273 176.870 0.002 0.000 1.165 187 L CA -0.261 54.576 54.840 -0.005 0.000 0.978 187 L CB 0.866 42.922 42.059 -0.005 0.000 1.337 187 L HN -0.168 nan 8.230 nan 0.000 0.563 188 A N 0.099 122.919 122.820 0.001 0.000 2.532 188 A HA 0.686 5.006 4.320 -0.001 0.000 0.290 188 A C 0.211 177.793 177.584 -0.003 0.000 1.143 188 A CA 0.034 52.073 52.037 0.003 0.000 0.728 188 A CB 1.891 20.897 19.000 0.009 0.000 1.317 188 A HN -0.060 nan 8.150 nan 0.000 0.414 189 V N -3.214 116.696 119.914 -0.007 0.000 3.411 189 V HA 0.403 4.522 4.120 -0.001 0.000 0.287 189 V C 0.048 176.131 176.094 -0.019 0.000 1.543 189 V CA 0.346 62.639 62.300 -0.012 0.000 1.028 189 V CB 0.124 31.941 31.823 -0.011 0.000 0.840 189 V HN 0.783 nan 8.190 nan 0.000 0.435 190 Q N -0.169 119.616 119.800 -0.026 0.000 2.345 190 Q HA 0.370 4.710 4.340 -0.001 0.000 0.275 190 Q C 0.335 176.304 176.000 -0.051 0.000 1.063 190 Q CA 0.344 56.122 55.803 -0.041 0.000 0.819 190 Q CB 2.605 31.312 28.738 -0.052 0.000 1.356 190 Q HN 0.301 nan 8.270 nan 0.000 0.418 191 T N 1.476 115.994 114.554 -0.060 0.000 2.665 191 T HA -0.160 4.190 4.350 -0.001 0.000 0.268 191 T C 1.358 175.996 174.700 -0.103 0.000 1.035 191 T CA 1.949 64.007 62.100 -0.069 0.000 1.151 191 T CB -0.313 68.506 68.868 -0.082 0.000 0.862 191 T HN 0.821 nan 8.240 nan 0.000 0.438 192 G N 0.890 109.598 108.800 -0.154 0.000 2.509 192 G HA2 -0.124 3.835 3.960 -0.001 0.000 0.218 192 G HA3 -0.124 3.835 3.960 -0.001 0.000 0.218 192 G C 0.920 175.627 174.900 -0.322 0.000 1.124 192 G CA 0.187 45.134 45.100 -0.255 0.000 0.776 192 G HN 0.290 nan 8.290 nan 0.000 0.547 193 R N 0.711 121.110 120.500 -0.168 0.000 2.738 193 R HA 0.119 4.459 4.340 -0.001 0.000 0.280 193 R C -0.266 176.036 176.300 0.004 0.000 1.456 193 R CA -0.375 55.674 56.100 -0.085 0.000 1.612 193 R CB 0.149 30.409 30.300 -0.067 0.000 1.286 193 R HN 0.393 nan 8.270 nan 0.000 0.660 194 N N 0.947 119.668 118.700 0.034 0.000 2.378 194 N HA 0.077 4.816 4.740 -0.001 0.000 0.243 194 N C 0.959 176.516 175.510 0.080 0.000 1.137 194 N CA -0.375 52.705 53.050 0.049 0.000 0.862 194 N CB -0.284 38.226 38.487 0.038 0.000 1.116 194 N HN 0.460 nan 8.380 nan 0.000 0.499 195 I N -3.148 117.483 120.570 0.102 0.000 4.198 195 I HA -0.393 3.777 4.170 -0.001 0.000 0.096 195 I C 0.143 176.320 176.117 0.100 0.000 0.540 195 I CA 1.686 63.046 61.300 0.099 0.000 1.132 195 I CB -1.061 36.978 38.000 0.065 0.000 1.005 195 I HN 0.260 nan 8.210 nan 0.000 0.186 196 V N -0.454 119.520 119.914 0.101 0.000 3.147 196 V HA 0.691 4.810 4.120 -0.001 0.000 0.306 196 V C -1.269 174.901 176.094 0.127 0.000 1.209 196 V CA -0.402 61.953 62.300 0.092 0.000 1.023 196 V CB 2.227 34.096 31.823 0.077 0.000 1.059 196 V HN 0.340 nan 8.190 nan 0.000 0.435 197 H N 2.604 121.671 119.070 -0.005 0.000 2.637 197 H HA 0.855 5.411 4.556 -0.001 0.000 0.363 197 H C -0.359 174.935 175.328 -0.058 0.000 1.131 197 H CA 0.257 56.316 56.048 0.017 0.000 1.183 197 H CB 2.233 32.040 29.762 0.075 0.000 1.637 197 H HN 0.993 nan 8.280 nan 0.000 0.531 198 G N 2.002 110.262 108.800 -0.900 0.000 2.591 198 G HA2 0.403 4.363 3.960 -0.001 0.000 0.306 198 G HA3 0.403 4.363 3.960 -0.001 0.000 0.306 198 G C -1.021 173.427 174.900 -0.753 0.000 1.334 198 G CA -0.861 43.815 45.100 -0.706 0.000 0.981 198 G HN 0.698 nan 8.290 nan 0.000 0.491 199 S N 0.629 116.120 115.700 -0.348 0.000 2.552 199 S HA 0.059 4.529 4.470 -0.001 0.000 0.289 199 S C 1.133 175.723 174.600 -0.017 0.000 1.304 199 S CA 0.335 58.530 58.200 -0.009 0.000 1.063 199 S CB 1.067 64.327 63.200 0.100 0.000 0.848 199 S HN 0.818 nan 8.310 nan 0.000 0.499 200 D N 0.313 120.758 120.400 0.075 0.000 2.340 200 D HA 0.036 4.676 4.640 -0.001 0.000 0.220 200 D C 0.420 176.745 176.300 0.042 0.000 1.039 200 D CA 0.071 54.103 54.000 0.054 0.000 0.866 200 D CB -0.036 40.819 40.800 0.092 0.000 0.913 200 D HN 0.410 nan 8.370 nan 0.000 0.523 201 S N -1.975 113.752 115.700 0.046 0.000 2.567 201 S HA 0.398 4.868 4.470 -0.001 0.000 0.270 201 S C -2.571 172.049 174.600 0.033 0.000 1.152 201 S CA -0.981 57.240 58.200 0.034 0.000 0.835 201 S CB 2.002 65.227 63.200 0.042 0.000 1.115 201 S HN -0.228 nan 8.310 nan 0.000 0.459 202 P HA -0.118 nan 4.420 nan 0.000 0.218 202 P C 1.150 178.469 177.300 0.032 0.000 1.149 202 P CA 1.390 64.501 63.100 0.017 0.000 0.817 202 P CB -0.066 31.638 31.700 0.007 0.000 0.785 203 E N 0.342 120.563 120.200 0.035 0.000 2.077 203 E HA -0.176 4.174 4.350 -0.001 0.000 0.193 203 E C 1.645 178.279 176.600 0.057 0.000 0.989 203 E CA 0.973 57.396 56.400 0.039 0.000 0.800 203 E CB -1.391 28.330 29.700 0.035 0.000 0.746 203 E HN 0.283 nan 8.360 nan 0.000 0.452 204 N N 1.032 119.777 118.700 0.074 0.000 2.396 204 N HA -0.041 4.699 4.740 -0.001 0.000 0.180 204 N C 1.898 177.492 175.510 0.140 0.000 1.028 204 N CA 1.097 54.214 53.050 0.111 0.000 0.893 204 N CB -0.294 38.275 38.487 0.136 0.000 0.967 204 N HN 0.384 nan 8.380 nan 0.000 0.440 205 G N 1.210 110.076 108.800 0.109 0.000 2.402 205 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 205 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 205 G C 1.662 176.627 174.900 0.109 0.000 1.162 205 G CA 0.535 45.707 45.100 0.120 0.000 0.777 205 G HN 0.296 nan 8.290 nan 0.000 0.539 206 K N -0.073 120.370 120.400 0.072 0.000 2.025 206 K HA -0.013 4.307 4.320 -0.001 0.000 0.207 206 K C 2.549 179.186 176.600 0.062 0.000 1.049 206 K CA 0.955 57.275 56.287 0.055 0.000 0.933 206 K CB -0.163 32.358 32.500 0.035 0.000 0.714 206 K HN 0.184 nan 8.250 nan 0.000 0.438 207 R N 1.772 122.313 120.500 0.068 0.000 2.073 207 R HA -0.175 4.165 4.340 -0.001 0.000 0.234 207 R C 1.785 178.132 176.300 0.078 0.000 1.134 207 R CA 1.794 57.932 56.100 0.064 0.000 0.952 207 R CB -0.004 30.336 30.300 0.067 0.000 0.850 207 R HN 0.223 nan 8.270 nan 0.000 0.433 208 E N 0.221 120.493 120.200 0.121 0.000 2.072 208 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 208 E C 2.079 178.670 176.600 -0.015 0.000 0.985 208 E CA 1.410 57.869 56.400 0.099 0.000 0.801 208 E CB -0.064 29.744 29.700 0.178 0.000 0.750 208 E HN 0.408 nan 8.360 nan 0.000 0.452 209 I N 0.727 121.350 120.570 0.088 0.000 2.286 209 I HA -0.174 3.995 4.170 -0.001 0.000 0.248 209 I C 2.455 178.673 176.117 0.167 0.000 1.115 209 I CA 1.106 62.524 61.300 0.197 0.000 1.392 209 I CB -0.381 37.711 38.000 0.153 0.000 1.065 209 I HN 0.176 nan 8.210 nan 0.000 0.418 210 G N 0.623 109.472 108.800 0.081 0.000 2.443 210 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.219 210 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.219 210 G C 1.597 176.499 174.900 0.003 0.000 1.131 210 G CA 0.387 45.515 45.100 0.047 0.000 0.775 210 G HN 0.248 nan 8.290 nan 0.000 0.547 211 L N -1.286 119.915 121.223 -0.037 0.000 2.102 211 L HA 0.317 4.657 4.340 -0.001 0.000 0.202 211 L C 2.340 179.022 176.870 -0.313 0.000 1.076 211 L CA 1.139 55.874 54.840 -0.174 0.000 0.761 211 L CB -0.396 41.530 42.059 -0.221 0.000 0.921 211 L HN 0.317 nan 8.230 nan 0.000 0.444 212 W N -1.291 119.781 121.300 -0.381 0.000 2.476 212 W HA 0.090 4.749 4.660 -0.001 0.000 0.281 212 W C 0.533 176.652 176.519 -0.667 0.000 1.230 212 W CA 0.060 57.045 57.345 -0.599 0.000 1.287 212 W CB -0.189 28.741 29.460 -0.883 0.000 1.108 212 W HN -0.115 nan 8.180 nan 0.000 0.567 213 F N 0.800 120.709 119.950 -0.069 0.000 2.458 213 F HA 0.359 4.886 4.527 -0.000 0.000 0.330 213 F C 0.365 176.120 175.800 -0.075 0.000 1.082 213 F CA -1.234 56.719 58.000 -0.079 0.000 0.995 213 F CB 0.953 39.936 39.000 -0.029 0.000 1.170 213 F HN -0.603 nan 8.300 nan 0.000 0.478 214 K N 1.937 122.420 120.400 0.139 0.000 2.205 214 K HA 0.119 4.439 4.320 -0.001 0.000 0.279 214 K C 0.997 177.649 176.600 0.088 0.000 1.027 214 K CA -0.303 56.028 56.287 0.073 0.000 0.932 214 K CB 0.655 33.184 32.500 0.049 0.000 1.032 214 K HN 0.441 nan 8.250 nan 0.000 0.466 215 E N 2.069 122.299 120.200 0.051 0.000 2.181 215 E HA -0.244 4.106 4.350 -0.001 0.000 0.225 215 E C 1.320 177.935 176.600 0.024 0.000 1.073 215 E CA 2.312 58.731 56.400 0.031 0.000 0.916 215 E CB -0.229 29.482 29.700 0.018 0.000 0.793 215 E HN 0.873 nan 8.360 nan 0.000 0.472 216 G N -0.107 108.710 108.800 0.028 0.000 2.956 216 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.207 216 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.207 216 G C 1.142 176.058 174.900 0.027 0.000 1.162 216 G CA 0.225 45.338 45.100 0.021 0.000 0.796 216 G HN 0.313 nan 8.290 nan 0.000 0.527 217 E N -0.379 119.852 120.200 0.052 0.000 2.299 217 E HA 0.119 4.468 4.350 -0.001 0.000 0.193 217 E C 0.595 177.186 176.600 -0.014 0.000 0.998 217 E CA -0.205 56.242 56.400 0.077 0.000 0.851 217 E CB 0.183 30.022 29.700 0.231 0.000 0.795 217 E HN 0.358 nan 8.360 nan 0.000 0.492 218 L N 0.997 122.168 121.223 -0.087 0.000 2.426 218 L HA 0.096 4.435 4.340 -0.001 0.000 0.271 218 L C -0.277 176.549 176.870 -0.073 0.000 1.169 218 L CA -0.422 54.316 54.840 -0.170 0.000 0.836 218 L CB 0.762 42.709 42.059 -0.187 0.000 1.112 218 L HN 0.080 nan 8.230 nan 0.000 0.465 219 C N 3.171 122.440 119.300 -0.051 0.000 2.356 219 C HA 0.367 4.827 4.460 -0.001 0.000 0.324 219 C C 0.051 175.134 174.990 0.155 0.000 1.167 219 C CA -1.389 57.648 59.018 0.031 0.000 1.420 219 C CB 0.524 28.265 27.740 0.002 0.000 2.036 219 C HN 0.575 nan 8.230 nan 0.000 0.435 220 K N 3.321 123.794 120.400 0.121 0.000 2.144 220 K HA 0.560 4.880 4.320 -0.001 0.000 0.270 220 K C -0.231 176.533 176.600 0.274 0.000 1.005 220 K CA 0.037 56.400 56.287 0.126 0.000 0.932 220 K CB 1.207 33.721 32.500 0.024 0.000 1.021 220 K HN 0.924 nan 8.250 nan 0.000 0.462 221 W N 0.355 121.633 121.300 -0.037 0.000 3.066 221 W HA 0.365 5.025 4.660 -0.001 0.000 0.330 221 W C -1.399 175.115 176.519 -0.009 0.000 1.253 221 W CA -0.729 56.602 57.345 -0.023 0.000 1.187 221 W CB 0.463 29.908 29.460 -0.026 0.000 1.434 221 W HN 0.277 nan 8.180 nan 0.000 0.572 222 D N 2.119 122.616 120.400 0.161 0.000 2.329 222 D HA 0.200 4.839 4.640 -0.001 0.000 0.232 222 D C -0.150 176.210 176.300 0.101 0.000 1.088 222 D CA -0.005 54.001 54.000 0.010 0.000 0.835 222 D CB 2.158 42.983 40.800 0.042 0.000 1.078 222 D HN 0.290 nan 8.370 nan 0.000 0.495 223 S N 1.322 116.950 115.700 -0.120 0.000 2.528 223 S HA 0.281 4.750 4.470 -0.001 0.000 0.277 223 S C 1.308 175.974 174.600 0.110 0.000 1.297 223 S CA -0.483 57.733 58.200 0.027 0.000 1.052 223 S CB 1.119 64.208 63.200 -0.186 0.000 0.917 223 S HN 0.474 nan 8.310 nan 0.000 0.492 224 A N 4.995 127.930 122.820 0.192 0.000 2.070 224 A HA 0.060 4.380 4.320 -0.001 0.000 0.220 224 A C 1.666 179.358 177.584 0.180 0.000 1.159 224 A CA 1.085 53.218 52.037 0.160 0.000 0.656 224 A CB -0.448 18.647 19.000 0.158 0.000 0.800 224 A HN 0.850 nan 8.150 nan 0.000 0.453 225 L N -0.979 120.355 121.223 0.186 0.000 2.611 225 L HA 0.136 4.476 4.340 -0.001 0.000 0.229 225 L C 2.539 179.514 176.870 0.176 0.000 1.137 225 L CA 0.254 55.244 54.840 0.250 0.000 0.901 225 L CB -0.204 41.979 42.059 0.206 0.000 1.098 225 L HN 0.398 nan 8.230 nan 0.000 0.456 226 A N 0.223 123.084 122.820 0.069 0.000 1.903 226 A HA -0.259 4.061 4.320 -0.001 0.000 0.219 226 A C 2.230 179.773 177.584 -0.067 0.000 1.191 226 A CA 2.623 54.653 52.037 -0.013 0.000 0.638 226 A CB -0.839 18.133 19.000 -0.048 0.000 0.823 226 A HN 0.361 nan 8.150 nan 0.000 0.451 227 T N -2.261 112.200 114.554 -0.155 0.000 3.098 227 T HA -0.093 4.257 4.350 -0.001 0.000 0.266 227 T C 0.846 175.177 174.700 -0.615 0.000 1.145 227 T CA 1.080 62.943 62.100 -0.395 0.000 1.092 227 T CB -0.373 68.185 68.868 -0.516 0.000 0.908 227 T HN 0.753 nan 8.240 nan 0.000 0.526 228 W N -0.540 120.753 121.300 -0.011 0.000 3.127 228 W HA 0.475 5.135 4.660 0.000 0.000 0.344 228 W C 1.181 177.687 176.519 -0.023 0.000 1.151 228 W CA -0.563 56.775 57.345 -0.013 0.000 1.765 228 W CB 0.193 29.650 29.460 -0.006 0.000 1.085 228 W HN 0.129 nan 8.180 nan 0.000 0.596 229 L N -0.372 120.911 121.223 0.100 0.000 2.470 229 L HA 0.278 4.617 4.340 -0.001 0.000 0.219 229 L C 0.842 177.708 176.870 -0.007 0.000 1.071 229 L CA 0.996 55.860 54.840 0.040 0.000 0.850 229 L CB -0.022 42.045 42.059 0.013 0.000 1.040 229 L HN -0.328 nan 8.230 nan 0.000 0.475 230 R N -0.483 119.997 120.500 -0.033 0.000 2.725 230 R HA 0.323 4.663 4.340 -0.001 0.000 0.277 230 R C -0.575 175.677 176.300 -0.080 0.000 0.987 230 R CA -0.675 55.398 56.100 -0.044 0.000 0.901 230 R CB 2.388 32.667 30.300 -0.035 0.000 1.207 230 R HN -0.049 nan 8.270 nan 0.000 0.463 231 E N 0.000 120.159 120.200 -0.068 0.000 2.725 231 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 231 E CA 0.000 56.347 56.400 -0.089 0.000 0.976 231 E CB 0.000 29.665 29.700 -0.059 0.000 0.812 231 E HN 0.000 nan 8.360 nan 0.000 0.440