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 1s1h_1_G DATA FIRST_RESID 75 DATA SEQUENCE RYANKRFRKA QCPIIERLTN SLMMNGRNNG KKLKAVRIIK HTLDIINVLT DATA SEQUENCE DQNPIQVVVD AITNTGPRED TTRVGGGGAA RRQAVDVSPL RRVNQAIALL DATA SEQUENCE TIGAREAAFR NIKTIAETLA EELINAAKGS STSYAIKKKD ELERVAKSNR 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 75 R HA 0.000 nan 4.340 nan 0.000 0.208 75 R C 0.000 176.327 176.300 0.044 0.000 0.893 75 R CA 0.000 56.124 56.100 0.041 0.000 0.921 75 R CB 0.000 30.341 30.300 0.068 0.000 0.687 76 Y N 1.450 121.743 120.300 -0.011 0.000 2.145 76 Y HA 0.169 4.719 4.550 0.000 0.000 0.286 76 Y C 0.702 176.596 175.900 -0.010 0.000 1.145 76 Y CA 2.087 60.181 58.100 -0.010 0.000 1.148 76 Y CB 0.283 38.736 38.460 -0.013 0.000 0.981 76 Y HN 0.589 nan 8.280 nan 0.000 0.507 77 A N -0.777 122.145 122.820 0.171 0.000 2.456 77 A HA 0.308 4.628 4.320 0.000 0.000 0.294 77 A C -1.254 176.373 177.584 0.073 0.000 1.057 77 A CA -0.484 51.608 52.037 0.092 0.000 0.623 77 A CB -0.447 18.643 19.000 0.149 0.000 1.338 77 A HN 0.433 nan 8.150 nan 0.000 0.464 78 N N 0.394 119.121 118.700 0.045 0.000 2.482 78 N HA 0.404 5.144 4.740 0.000 0.000 0.260 78 N C -0.457 175.050 175.510 -0.005 0.000 1.236 78 N CA -0.257 52.807 53.050 0.022 0.000 0.938 78 N CB 0.297 38.803 38.487 0.033 0.000 1.128 78 N HN 0.566 nan 8.380 nan 0.000 0.448 79 K N 1.015 121.374 120.400 -0.069 0.000 2.412 79 K HA 0.004 4.324 4.320 0.000 0.000 0.284 79 K C 0.069 176.526 176.600 -0.239 0.000 1.046 79 K CA -0.133 56.050 56.287 -0.172 0.000 0.999 79 K CB 0.291 32.624 32.500 -0.279 0.000 0.941 79 K HN 0.619 nan 8.250 nan 0.000 0.474 80 R N 2.362 122.766 120.500 -0.161 0.000 2.404 80 R HA 0.273 4.613 4.340 0.000 0.000 0.291 80 R C -0.882 175.302 176.300 -0.194 0.000 1.025 80 R CA -0.644 55.407 56.100 -0.082 0.000 0.991 80 R CB 0.480 30.790 30.300 0.018 0.000 1.053 80 R HN 0.178 nan 8.270 nan 0.000 0.479 81 F N 1.501 121.456 119.950 0.009 0.000 2.429 81 F HA 0.330 4.857 4.527 0.000 0.000 0.348 81 F C 0.899 176.701 175.800 0.004 0.000 1.109 81 F CA -0.258 57.746 58.000 0.006 0.000 1.232 81 F CB 0.967 39.971 39.000 0.005 0.000 1.157 81 F HN 0.347 nan 8.300 nan 0.000 0.564 82 R N 2.322 122.906 120.500 0.140 0.000 2.532 82 R HA 0.335 4.675 4.340 0.000 0.000 0.295 82 R C -0.548 175.804 176.300 0.087 0.000 0.968 82 R CA -1.343 54.804 56.100 0.079 0.000 0.916 82 R CB 1.356 31.673 30.300 0.028 0.000 1.124 82 R HN 0.403 nan 8.270 nan 0.000 0.463 83 K N 1.817 122.253 120.400 0.060 0.000 2.401 83 K HA 0.255 4.575 4.320 0.000 0.000 0.278 83 K C -0.207 176.413 176.600 0.035 0.000 1.018 83 K CA -0.129 56.186 56.287 0.046 0.000 0.981 83 K CB 0.816 33.334 32.500 0.031 0.000 0.933 83 K HN 0.606 nan 8.250 nan 0.000 0.477 84 A N 3.440 126.278 122.820 0.031 0.000 2.386 84 A HA 0.093 4.413 4.320 0.000 0.000 0.246 84 A C 0.142 177.734 177.584 0.013 0.000 1.089 84 A CA -0.339 51.711 52.037 0.023 0.000 0.790 84 A CB 0.061 19.073 19.000 0.020 0.000 1.042 84 A HN 0.758 nan 8.150 nan 0.000 0.497 85 Q N -0.433 119.371 119.800 0.007 0.000 2.364 85 Q HA 0.087 4.427 4.340 0.000 0.000 0.267 85 Q C 1.153 177.152 176.000 -0.002 0.000 0.999 85 Q CA -0.067 55.736 55.803 0.001 0.000 0.886 85 Q CB 0.829 29.565 28.738 -0.004 0.000 1.243 85 Q HN 0.795 nan 8.270 nan 0.000 0.415 86 C N 3.412 122.710 119.300 -0.005 0.000 2.432 86 C HA -0.116 4.344 4.460 0.000 0.000 0.277 86 C C -0.103 174.881 174.990 -0.010 0.000 1.249 86 C CA 0.437 59.451 59.018 -0.006 0.000 1.725 86 C CB -1.523 26.213 27.740 -0.008 0.000 2.028 86 C HN 0.762 nan 8.230 nan 0.000 0.477 87 P HA 0.078 nan 4.420 nan 0.000 0.214 87 P C 0.378 177.669 177.300 -0.014 0.000 1.162 87 P CA 1.045 64.134 63.100 -0.019 0.000 0.874 87 P CB 0.079 31.761 31.700 -0.029 0.000 0.784 88 I N -0.780 119.783 120.570 -0.012 0.000 2.436 88 I HA 0.302 4.472 4.170 0.000 0.000 0.289 88 I C -0.551 175.564 176.117 -0.004 0.000 1.010 88 I CA -1.503 59.792 61.300 -0.008 0.000 1.098 88 I CB 1.346 39.340 38.000 -0.009 0.000 1.266 88 I HN -0.271 nan 8.210 nan 0.000 0.434 89 I N 7.783 128.352 120.570 -0.001 0.000 2.280 89 I HA 0.275 4.445 4.170 0.000 0.000 0.287 89 I C -0.464 175.657 176.117 0.007 0.000 1.121 89 I CA 0.456 61.758 61.300 0.003 0.000 1.798 89 I CB -0.942 37.059 38.000 0.003 0.000 1.489 89 I HN 0.388 nan 8.210 nan 0.000 0.805 90 E N 4.875 125.079 120.200 0.006 0.000 2.158 90 E HA 0.266 4.616 4.350 0.000 0.000 0.271 90 E C 0.889 177.496 176.600 0.011 0.000 0.911 90 E CA -0.414 55.991 56.400 0.008 0.000 0.767 90 E CB 1.305 31.007 29.700 0.004 0.000 1.120 90 E HN 0.518 nan 8.360 nan 0.000 0.405 91 R N 2.036 122.548 120.500 0.019 0.000 2.075 91 R HA -0.106 4.234 4.340 0.000 0.000 0.232 91 R C 1.325 177.631 176.300 0.011 0.000 1.126 91 R CA 0.864 56.978 56.100 0.024 0.000 0.963 91 R CB -0.427 29.898 30.300 0.041 0.000 0.858 91 R HN 0.217 nan 8.270 nan 0.000 0.435 92 L N 1.829 123.056 121.223 0.007 0.000 2.127 92 L HA -0.099 4.241 4.340 0.000 0.000 0.211 92 L C 2.425 179.293 176.870 -0.003 0.000 1.089 92 L CA 1.950 56.790 54.840 -0.000 0.000 0.757 92 L CB -0.822 41.237 42.059 -0.000 0.000 0.899 92 L HN 0.236 nan 8.230 nan 0.000 0.434 93 T N -1.160 113.394 114.554 -0.001 0.000 2.746 93 T HA -0.212 4.138 4.350 0.000 0.000 0.267 93 T C 1.776 176.474 174.700 -0.004 0.000 1.039 93 T CA 1.709 63.807 62.100 -0.003 0.000 1.142 93 T CB -0.410 68.456 68.868 -0.004 0.000 0.866 93 T HN 0.383 nan 8.240 nan 0.000 0.444 94 N N 0.500 119.200 118.700 -0.001 0.000 2.120 94 N HA -0.121 4.619 4.740 0.000 0.000 0.188 94 N C 2.051 177.558 175.510 -0.006 0.000 1.024 94 N CA 1.374 54.423 53.050 -0.001 0.000 0.852 94 N CB -0.221 38.268 38.487 0.005 0.000 1.003 94 N HN 0.201 nan 8.380 nan 0.000 0.424 95 S N -0.276 115.419 115.700 -0.009 0.000 2.359 95 S HA -0.139 4.331 4.470 0.000 0.000 0.224 95 S C 1.829 176.419 174.600 -0.016 0.000 1.035 95 S CA 1.092 59.282 58.200 -0.017 0.000 1.018 95 S CB -0.512 62.674 63.200 -0.022 0.000 0.876 95 S HN 0.412 nan 8.310 nan 0.000 0.448 96 L N 1.665 122.881 121.223 -0.011 0.000 2.042 96 L HA -0.008 4.332 4.340 0.000 0.000 0.210 96 L C 2.382 179.248 176.870 -0.007 0.000 1.076 96 L CA 2.202 57.037 54.840 -0.008 0.000 0.749 96 L CB -0.697 41.359 42.059 -0.005 0.000 0.893 96 L HN 0.393 nan 8.230 nan 0.000 0.432 97 M N -1.066 118.531 119.600 -0.006 0.000 2.159 97 M HA -0.219 4.261 4.480 0.000 0.000 0.263 97 M C 2.187 178.483 176.300 -0.006 0.000 1.063 97 M CA 1.938 57.236 55.300 -0.003 0.000 1.110 97 M CB -0.422 32.176 32.600 -0.003 0.000 1.374 97 M HN 0.400 nan 8.290 nan 0.000 0.411 98 M N -0.146 119.448 119.600 -0.011 0.000 2.159 98 M HA -0.231 4.249 4.480 0.000 0.000 0.263 98 M C 1.725 178.013 176.300 -0.019 0.000 1.063 98 M CA 1.510 56.801 55.300 -0.016 0.000 1.110 98 M CB -0.827 31.758 32.600 -0.024 0.000 1.374 98 M HN 0.414 nan 8.290 nan 0.000 0.411 99 N N 0.159 118.848 118.700 -0.018 0.000 2.166 99 N HA -0.113 4.627 4.740 0.000 0.000 0.186 99 N C 1.817 177.320 175.510 -0.011 0.000 1.019 99 N CA 1.357 54.396 53.050 -0.018 0.000 0.856 99 N CB -0.224 38.254 38.487 -0.014 0.000 0.993 99 N HN 0.414 nan 8.380 nan 0.000 0.426 100 G N 2.201 110.998 108.800 -0.006 0.000 2.402 100 G HA2 -0.205 3.755 3.960 0.000 0.000 0.216 100 G HA3 -0.205 3.755 3.960 0.000 0.000 0.216 100 G C 0.683 175.583 174.900 -0.001 0.000 1.162 100 G CA 0.090 45.190 45.100 -0.001 0.000 0.777 100 G HN 0.385 nan 8.290 nan 0.000 0.539 101 R N 0.548 121.046 120.500 -0.003 0.000 2.643 101 R HA 0.336 4.676 4.340 0.000 0.000 0.270 101 R C -0.473 175.824 176.300 -0.006 0.000 1.061 101 R CA 0.215 56.313 56.100 -0.002 0.000 1.107 101 R CB 0.014 30.312 30.300 -0.002 0.000 0.999 101 R HN 0.507 nan 8.270 nan 0.000 0.460 102 N N -0.302 118.396 118.700 -0.003 0.000 2.331 102 N HA 0.241 4.981 4.740 0.000 0.000 0.280 102 N C -1.320 174.189 175.510 -0.002 0.000 1.155 102 N CA -1.117 51.930 53.050 -0.005 0.000 0.822 102 N CB 1.668 40.152 38.487 -0.005 0.000 1.619 102 N HN 0.843 nan 8.380 nan 0.000 0.476 103 N N -0.147 118.551 118.700 -0.002 0.000 2.800 103 N HA -0.159 4.581 4.740 0.000 0.000 0.250 103 N C 0.731 176.243 175.510 0.002 0.000 1.078 103 N CA 1.198 54.248 53.050 0.001 0.000 0.804 103 N CB -1.197 37.291 38.487 0.001 0.000 1.135 103 N HN 1.165 nan 8.380 nan 0.000 0.565 104 G N -0.219 108.581 108.800 0.001 0.000 2.168 104 G HA2 -0.398 3.562 3.960 0.000 0.000 0.257 104 G HA3 -0.398 3.562 3.960 0.000 0.000 0.257 104 G C -0.008 174.894 174.900 0.004 0.000 0.997 104 G CA 0.780 45.881 45.100 0.002 0.000 0.708 104 G HN 0.495 nan 8.290 nan 0.000 0.520 105 K N 0.479 120.881 120.400 0.004 0.000 2.155 105 K HA 0.213 4.533 4.320 0.000 0.000 0.240 105 K C 1.482 178.087 176.600 0.008 0.000 1.193 105 K CA -0.427 55.864 56.287 0.007 0.000 1.104 105 K CB 0.395 32.899 32.500 0.007 0.000 1.558 105 K HN 0.075 nan 8.250 nan 0.000 0.313 106 K N 1.257 121.661 120.400 0.007 0.000 2.097 106 K HA -0.153 4.167 4.320 0.000 0.000 0.206 106 K C 1.899 178.505 176.600 0.010 0.000 1.049 106 K CA 1.252 57.543 56.287 0.007 0.000 0.933 106 K CB -0.388 32.116 32.500 0.006 0.000 0.717 106 K HN 0.470 nan 8.250 nan 0.000 0.442 107 L N -0.699 120.532 121.223 0.013 0.000 2.017 107 L HA -0.063 4.277 4.340 0.000 0.000 0.208 107 L C 1.945 178.831 176.870 0.026 0.000 1.073 107 L CA 1.349 56.199 54.840 0.017 0.000 0.745 107 L CB -0.740 41.330 42.059 0.018 0.000 0.894 107 L HN -0.120 nan 8.230 nan 0.000 0.432 108 K N 1.475 121.890 120.400 0.025 0.000 2.097 108 K HA -0.005 4.315 4.320 0.000 0.000 0.206 108 K C 2.334 178.956 176.600 0.037 0.000 1.049 108 K CA 1.682 57.989 56.287 0.033 0.000 0.933 108 K CB -0.830 31.683 32.500 0.022 0.000 0.717 108 K HN 0.474 nan 8.250 nan 0.000 0.442 109 A N 0.848 123.682 122.820 0.024 0.000 1.902 109 A HA -0.152 4.168 4.320 0.000 0.000 0.217 109 A C 2.371 179.969 177.584 0.022 0.000 1.181 109 A CA 2.005 54.055 52.037 0.020 0.000 0.623 109 A CB -1.083 17.923 19.000 0.010 0.000 0.818 109 A HN 0.163 nan 8.150 nan 0.000 0.443 110 V N -1.873 118.052 119.914 0.017 0.000 2.358 110 V HA -0.230 3.891 4.120 0.000 0.000 0.246 110 V C 2.233 178.333 176.094 0.009 0.000 1.047 110 V CA 2.026 64.330 62.300 0.006 0.000 1.035 110 V CB -1.045 30.777 31.823 -0.002 0.000 0.658 110 V HN 0.506 nan 8.190 nan 0.000 0.452 111 R N 0.089 120.615 120.500 0.043 0.000 2.073 111 R HA -0.008 4.332 4.340 0.000 0.000 0.234 111 R C 2.474 178.889 176.300 0.192 0.000 1.134 111 R CA 2.159 58.320 56.100 0.102 0.000 0.952 111 R CB -0.596 29.832 30.300 0.214 0.000 0.850 111 R HN 0.617 nan 8.270 nan 0.000 0.433 112 I N 0.763 121.420 120.570 0.144 0.000 2.208 112 I HA -0.294 3.876 4.170 0.000 0.000 0.245 112 I C 1.645 177.817 176.117 0.092 0.000 1.097 112 I CA 1.519 62.898 61.300 0.131 0.000 1.363 112 I CB 0.052 38.093 38.000 0.068 0.000 1.051 112 I HN 0.067 nan 8.210 nan 0.000 0.413 113 I N 1.058 121.653 120.570 0.042 0.000 2.286 113 I HA -0.268 3.902 4.170 0.000 0.000 0.248 113 I C 2.422 178.533 176.117 -0.010 0.000 1.115 113 I CA 1.315 62.624 61.300 0.015 0.000 1.392 113 I CB -0.858 37.143 38.000 0.001 0.000 1.065 113 I HN 0.170 nan 8.210 nan 0.000 0.418 114 K N 0.108 120.473 120.400 -0.058 0.000 2.057 114 K HA -0.170 4.150 4.320 0.000 0.000 0.206 114 K C 2.185 178.690 176.600 -0.158 0.000 1.050 114 K CA 1.642 57.845 56.287 -0.139 0.000 0.935 114 K CB -0.407 31.947 32.500 -0.244 0.000 0.715 114 K HN 0.409 nan 8.250 nan 0.000 0.439 115 H N 0.283 119.352 119.070 -0.003 0.000 2.387 115 H HA -0.085 4.471 4.556 0.000 0.000 0.299 115 H C 2.085 177.410 175.328 -0.006 0.000 1.090 115 H CA 2.021 58.067 56.048 -0.003 0.000 1.332 115 H CB -0.339 29.422 29.762 -0.001 0.000 1.386 115 H HN 0.462 nan 8.280 nan 0.000 0.516 116 T N -0.341 114.269 114.554 0.094 0.000 2.746 116 T HA -0.121 4.229 4.350 0.000 0.000 0.267 116 T C 2.193 176.905 174.700 0.019 0.000 1.039 116 T CA 0.886 63.014 62.100 0.048 0.000 1.142 116 T CB -0.586 68.298 68.868 0.028 0.000 0.866 116 T HN 0.003 nan 8.240 nan 0.000 0.444 117 L N 1.935 123.158 121.223 0.001 0.000 2.079 117 L HA -0.008 4.332 4.340 0.000 0.000 0.210 117 L C 2.315 179.180 176.870 -0.008 0.000 1.081 117 L CA 1.716 56.549 54.840 -0.011 0.000 0.752 117 L CB -0.842 41.202 42.059 -0.026 0.000 0.896 117 L HN 0.241 nan 8.230 nan 0.000 0.433 118 D N -0.751 119.647 120.400 -0.003 0.000 2.178 118 D HA -0.124 4.516 4.640 0.000 0.000 0.202 118 D C 2.352 178.662 176.300 0.016 0.000 0.974 118 D CA 1.053 55.057 54.000 0.007 0.000 0.841 118 D CB -0.087 40.730 40.800 0.029 0.000 0.953 118 D HN 0.293 nan 8.370 nan 0.000 0.478 119 I N 0.379 120.962 120.570 0.022 0.000 2.315 119 I HA -0.185 3.985 4.170 0.000 0.000 0.248 119 I C 2.088 178.203 176.117 -0.003 0.000 1.117 119 I CA 0.712 62.018 61.300 0.011 0.000 1.404 119 I CB -0.125 37.881 38.000 0.010 0.000 1.071 119 I HN -0.018 nan 8.210 nan 0.000 0.419 120 I N 0.725 121.292 120.570 -0.005 0.000 2.394 120 I HA -0.252 3.918 4.170 0.000 0.000 0.251 120 I C 2.175 178.286 176.117 -0.009 0.000 1.136 120 I CA 1.037 62.330 61.300 -0.011 0.000 1.425 120 I CB -0.519 37.475 38.000 -0.010 0.000 1.079 120 I HN 0.308 nan 8.210 nan 0.000 0.425 121 N N 0.799 119.495 118.700 -0.006 0.000 2.106 121 N HA -0.130 4.610 4.740 0.000 0.000 0.188 121 N C 2.039 177.547 175.510 -0.005 0.000 1.029 121 N CA 1.942 54.989 53.050 -0.005 0.000 0.848 121 N CB -0.433 38.052 38.487 -0.004 0.000 1.007 121 N HN 0.366 nan 8.380 nan 0.000 0.423 122 V N -0.269 119.643 119.914 -0.002 0.000 2.244 122 V HA -0.122 3.998 4.120 0.000 0.000 0.244 122 V C 2.339 178.429 176.094 -0.007 0.000 1.042 122 V CA 1.274 63.573 62.300 -0.002 0.000 1.006 122 V CB -1.100 30.724 31.823 0.001 0.000 0.641 122 V HN -0.037 nan 8.190 nan 0.000 0.446 123 L N 0.577 121.794 121.223 -0.011 0.000 2.083 123 L HA 0.046 4.386 4.340 0.000 0.000 0.209 123 L C 1.273 178.134 176.870 -0.015 0.000 1.083 123 L CA 1.811 56.641 54.840 -0.017 0.000 0.752 123 L CB -1.137 40.906 42.059 -0.028 0.000 0.899 123 L HN 0.475 nan 8.230 nan 0.000 0.433 124 T N -1.742 112.804 114.554 -0.014 0.000 2.841 124 T HA 0.125 4.476 4.350 0.000 0.000 0.283 124 T C 0.461 175.155 174.700 -0.009 0.000 1.000 124 T CA -0.588 61.504 62.100 -0.013 0.000 0.977 124 T CB 2.144 71.003 68.868 -0.014 0.000 0.979 124 T HN -0.090 nan 8.240 nan 0.000 0.446 125 D N 1.725 122.120 120.400 -0.008 0.000 2.218 125 D HA -0.057 4.583 4.640 0.000 0.000 0.204 125 D C 0.639 176.935 176.300 -0.006 0.000 0.976 125 D CA 1.232 55.228 54.000 -0.006 0.000 0.853 125 D CB 0.282 41.079 40.800 -0.005 0.000 0.939 125 D HN 0.494 nan 8.370 nan 0.000 0.481 126 Q N 0.522 120.318 119.800 -0.007 0.000 2.417 126 Q HA 0.216 4.556 4.340 0.000 0.000 0.241 126 Q C -0.123 175.873 176.000 -0.007 0.000 1.008 126 Q CA -0.180 55.619 55.803 -0.007 0.000 0.901 126 Q CB 0.423 29.157 28.738 -0.007 0.000 1.259 126 Q HN 0.055 nan 8.270 nan 0.000 0.489 127 N N 2.608 121.304 118.700 -0.007 0.000 2.520 127 N HA 0.048 4.789 4.740 0.000 0.000 0.273 127 N C -1.798 173.707 175.510 -0.008 0.000 1.155 127 N CA -1.363 51.682 53.050 -0.008 0.000 0.967 127 N CB 0.546 39.028 38.487 -0.007 0.000 1.092 127 N HN 0.401 nan 8.380 nan 0.000 0.457 128 P HA -0.187 nan 4.420 nan 0.000 0.216 128 P C 1.523 178.818 177.300 -0.009 0.000 1.153 128 P CA 1.377 64.472 63.100 -0.010 0.000 0.858 128 P CB 0.116 31.809 31.700 -0.012 0.000 0.789 129 I N -2.368 118.196 120.570 -0.009 0.000 2.208 129 I HA -0.238 3.932 4.170 0.000 0.000 0.245 129 I C 2.257 178.370 176.117 -0.006 0.000 1.097 129 I CA 1.614 62.910 61.300 -0.007 0.000 1.363 129 I CB -1.262 36.734 38.000 -0.007 0.000 1.051 129 I HN -0.143 nan 8.210 nan 0.000 0.413 130 Q N 1.374 121.171 119.800 -0.006 0.000 2.119 130 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 130 Q C 2.690 178.687 176.000 -0.005 0.000 0.972 130 Q CA 1.617 57.417 55.803 -0.005 0.000 0.847 130 Q CB -0.596 28.139 28.738 -0.005 0.000 0.903 130 Q HN 0.588 nan 8.270 nan 0.000 0.433 131 V N 1.409 121.319 119.914 -0.006 0.000 2.343 131 V HA -0.215 3.905 4.120 0.000 0.000 0.247 131 V C 2.637 178.728 176.094 -0.006 0.000 1.051 131 V CA 1.768 64.064 62.300 -0.007 0.000 1.036 131 V CB -1.118 30.700 31.823 -0.009 0.000 0.654 131 V HN 0.288 nan 8.190 nan 0.000 0.451 132 V N -1.453 118.458 119.914 -0.006 0.000 2.261 132 V HA -0.188 3.932 4.120 0.000 0.000 0.246 132 V C 2.248 178.340 176.094 -0.003 0.000 1.047 132 V CA 2.165 64.462 62.300 -0.004 0.000 1.015 132 V CB -1.160 30.660 31.823 -0.004 0.000 0.642 132 V HN 0.282 nan 8.190 nan 0.000 0.446 133 V N 1.044 120.956 119.914 -0.003 0.000 2.332 133 V HA -0.267 3.853 4.120 0.000 0.000 0.248 133 V C 2.714 178.806 176.094 -0.003 0.000 1.055 133 V CA 2.594 64.892 62.300 -0.003 0.000 1.038 133 V CB -1.019 30.802 31.823 -0.002 0.000 0.651 133 V HN 0.669 nan 8.190 nan 0.000 0.450 134 D N 0.004 120.402 120.400 -0.003 0.000 2.178 134 D HA -0.131 4.509 4.640 0.000 0.000 0.201 134 D C 2.177 178.474 176.300 -0.004 0.000 0.980 134 D CA 1.476 55.474 54.000 -0.004 0.000 0.842 134 D CB 0.145 40.943 40.800 -0.004 0.000 0.948 134 D HN 0.412 nan 8.370 nan 0.000 0.472 135 A N 1.078 123.897 122.820 -0.003 0.000 1.877 135 A HA -0.142 4.178 4.320 0.000 0.000 0.216 135 A C 2.481 180.065 177.584 -0.001 0.000 1.186 135 A CA 1.059 53.095 52.037 -0.002 0.000 0.620 135 A CB -0.849 18.150 19.000 -0.000 0.000 0.822 135 A HN 0.384 nan 8.150 nan 0.000 0.443 136 I N 0.420 120.989 120.570 -0.001 0.000 2.264 136 I HA -0.270 3.900 4.170 0.000 0.000 0.248 136 I C 2.759 178.874 176.117 -0.003 0.000 1.111 136 I CA 2.205 63.505 61.300 -0.001 0.000 1.382 136 I CB -0.189 37.810 38.000 -0.002 0.000 1.060 136 I HN 0.584 nan 8.210 nan 0.000 0.418 137 T N -1.636 112.917 114.554 -0.003 0.000 2.746 137 T HA -0.207 4.143 4.350 0.000 0.000 0.267 137 T C 1.560 176.257 174.700 -0.005 0.000 1.039 137 T CA 2.070 64.167 62.100 -0.004 0.000 1.142 137 T CB -0.909 67.957 68.868 -0.004 0.000 0.866 137 T HN 0.404 nan 8.240 nan 0.000 0.444 138 N N 1.376 120.073 118.700 -0.005 0.000 2.244 138 N HA -0.043 4.697 4.740 0.000 0.000 0.183 138 N C 2.154 177.659 175.510 -0.008 0.000 1.016 138 N CA 1.775 54.821 53.050 -0.007 0.000 0.866 138 N CB -0.365 38.118 38.487 -0.007 0.000 0.980 138 N HN 0.779 nan 8.380 nan 0.000 0.430 139 T N -2.766 111.785 114.554 -0.005 0.000 3.023 139 T HA 0.077 4.427 4.350 0.000 0.000 0.266 139 T C 1.195 175.892 174.700 -0.005 0.000 1.093 139 T CA 0.215 62.313 62.100 -0.004 0.000 1.129 139 T CB -0.476 68.393 68.868 0.003 0.000 0.899 139 T HN 0.099 nan 8.240 nan 0.000 0.491 140 G N 3.955 112.751 108.800 -0.005 0.000 2.354 140 G HA2 0.490 4.450 3.960 0.000 0.000 0.266 140 G HA3 0.490 4.450 3.960 0.000 0.000 0.266 140 G C -2.669 172.227 174.900 -0.007 0.000 1.242 140 G CA -1.140 43.957 45.100 -0.006 0.000 0.923 140 G HN 0.267 nan 8.290 nan 0.000 0.476 141 P HA 0.164 nan 4.420 nan 0.000 0.281 141 P C 0.637 177.933 177.300 -0.007 0.000 1.252 141 P CA -0.491 62.605 63.100 -0.008 0.000 0.778 141 P CB 1.648 33.343 31.700 -0.008 0.000 0.895 142 R N 2.394 122.890 120.500 -0.007 0.000 2.093 142 R HA 0.133 4.473 4.340 0.000 0.000 0.224 142 R C 0.242 176.539 176.300 -0.005 0.000 1.101 142 R CA 0.720 56.816 56.100 -0.005 0.000 0.979 142 R CB 0.116 30.413 30.300 -0.005 0.000 0.877 142 R HN 0.432 nan 8.270 nan 0.000 0.441 143 E N 0.253 120.449 120.200 -0.005 0.000 2.340 143 E HA 0.260 4.610 4.350 0.000 0.000 0.273 143 E C -1.752 174.845 176.600 -0.005 0.000 0.891 143 E CA -0.850 55.547 56.400 -0.005 0.000 0.757 143 E CB 2.279 31.977 29.700 -0.004 0.000 1.231 143 E HN 0.020 nan 8.360 nan 0.000 0.439 144 D N 0.572 120.970 120.400 -0.003 0.000 2.581 144 D HA 0.311 4.951 4.640 0.000 0.000 0.232 144 D C -1.350 174.949 176.300 -0.002 0.000 1.143 144 D CA -0.405 53.593 54.000 -0.003 0.000 0.881 144 D CB 1.929 42.728 40.800 -0.001 0.000 1.500 144 D HN 0.351 nan 8.370 nan 0.000 0.458 145 T N -0.710 113.843 114.554 -0.001 0.000 2.795 145 T HA 0.711 5.061 4.350 0.000 0.000 0.282 145 T C -0.278 174.422 174.700 0.001 0.000 0.980 145 T CA -0.565 61.535 62.100 -0.000 0.000 1.012 145 T CB 1.209 70.076 68.868 -0.001 0.000 0.936 145 T HN 0.188 nan 8.240 nan 0.000 0.457 146 T N 3.198 117.753 114.554 0.002 0.000 2.863 146 T HA 0.545 4.895 4.350 0.000 0.000 0.285 146 T C 0.350 175.052 174.700 0.003 0.000 1.009 146 T CA -1.031 61.070 62.100 0.003 0.000 0.989 146 T CB 1.250 70.119 68.868 0.003 0.000 1.004 146 T HN 0.871 nan 8.240 nan 0.000 0.455 147 R N 0.949 121.451 120.500 0.004 0.000 2.615 147 R HA 0.802 5.142 4.340 0.000 0.000 0.270 147 R C -0.756 175.546 176.300 0.003 0.000 1.081 147 R CA -0.694 55.408 56.100 0.003 0.000 1.154 147 R CB 0.631 30.933 30.300 0.004 0.000 1.063 147 R HN 0.381 nan 8.270 nan 0.000 0.519 148 V N 0.070 119.986 119.914 0.003 0.000 3.147 148 V HA 0.584 4.704 4.120 0.000 0.000 0.299 148 V C -0.930 175.166 176.094 0.002 0.000 1.302 148 V CA -0.441 61.861 62.300 0.002 0.000 1.015 148 V CB 2.352 34.176 31.823 0.002 0.000 1.086 148 V HN 1.016 nan 8.190 nan 0.000 0.437 149 G N 2.641 111.442 108.800 0.002 0.000 2.329 149 G HA2 0.631 4.591 3.960 0.000 0.000 0.309 149 G HA3 0.631 4.591 3.960 0.000 0.000 0.309 149 G C 0.099 175.000 174.900 0.002 0.000 1.110 149 G CA 0.226 45.327 45.100 0.002 0.000 0.923 149 G HN 1.303 nan 8.290 nan 0.000 0.430 150 G N 0.820 109.621 108.800 0.001 0.000 2.568 150 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 150 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 150 G C 1.237 176.138 174.900 0.001 0.000 1.347 150 G CA 0.132 45.233 45.100 0.001 0.000 1.039 150 G HN 0.770 nan 8.290 nan 0.000 0.523 151 G N -0.877 107.924 108.800 0.001 0.000 2.440 151 G HA2 0.295 4.255 3.960 0.000 0.000 0.218 151 G HA3 0.295 4.255 3.960 0.000 0.000 0.218 151 G C 0.817 175.717 174.900 0.001 0.000 1.154 151 G CA 1.186 46.286 45.100 0.001 0.000 0.767 151 G HN 1.004 nan 8.290 nan 0.000 0.552 152 G N -1.234 107.566 108.800 0.001 0.000 2.530 152 G HA2 0.688 4.648 3.960 0.000 0.000 0.316 152 G HA3 0.688 4.648 3.960 0.000 0.000 0.316 152 G C -0.075 174.825 174.900 0.001 0.000 1.298 152 G CA 0.266 45.366 45.100 0.001 0.000 0.948 152 G HN 1.424 nan 8.290 nan 0.000 0.486 153 A N 0.218 123.039 122.820 0.001 0.000 3.277 153 A HA 0.402 4.722 4.320 0.000 0.000 0.654 153 A C 0.556 178.141 177.584 0.002 0.000 0.495 153 A CA 0.338 52.376 52.037 0.002 0.000 0.233 153 A CB -0.933 18.068 19.000 0.001 0.000 3.774 153 A HN 2.713 nan 8.150 nan 0.000 0.535 154 A N 1.633 124.454 122.820 0.002 0.000 2.280 154 A HA 0.624 4.944 4.320 0.000 0.000 0.320 154 A C 0.585 178.170 177.584 0.002 0.000 1.366 154 A CA 0.299 52.337 52.037 0.002 0.000 0.938 154 A CB -0.061 18.941 19.000 0.003 0.000 1.157 154 A HN 1.604 nan 8.150 nan 0.000 0.536 155 R N 2.212 122.713 120.500 0.002 0.000 2.582 155 R HA 0.474 4.814 4.340 0.000 0.000 0.271 155 R C -0.797 175.504 176.300 0.001 0.000 1.078 155 R CA -0.460 55.641 56.100 0.001 0.000 1.127 155 R CB 0.874 31.175 30.300 0.001 0.000 1.038 155 R HN 0.594 nan 8.270 nan 0.000 0.500 156 R N 2.122 122.623 120.500 0.001 0.000 2.230 156 R HA 0.045 4.385 4.340 0.000 0.000 0.337 156 R C -0.562 175.738 176.300 0.001 0.000 1.063 156 R CA -0.678 55.423 56.100 0.001 0.000 0.935 156 R CB 1.132 31.433 30.300 0.001 0.000 1.121 156 R HN 0.550 nan 8.270 nan 0.000 0.486 157 Q N 2.500 122.301 119.800 0.001 0.000 2.304 157 Q HA 0.307 4.647 4.340 0.000 0.000 0.260 157 Q C -0.824 175.176 176.000 0.000 0.000 0.965 157 Q CA -0.094 55.710 55.803 0.001 0.000 0.898 157 Q CB 1.349 30.088 28.738 0.001 0.000 1.196 157 Q HN 0.661 nan 8.270 nan 0.000 0.402 158 A N 3.549 126.368 122.820 -0.000 0.000 2.340 158 A HA 0.680 5.000 4.320 0.000 0.000 0.268 158 A C -0.854 176.730 177.584 -0.001 0.000 1.100 158 A CA -0.349 51.687 52.037 -0.001 0.000 0.803 158 A CB 1.034 20.033 19.000 -0.002 0.000 1.043 158 A HN 0.760 nan 8.150 nan 0.000 0.488 159 V N 1.585 121.498 119.914 -0.001 0.000 3.242 159 V HA 0.384 4.504 4.120 0.000 0.000 0.298 159 V C -1.286 174.808 176.094 -0.001 0.000 1.352 159 V CA -0.821 61.479 62.300 -0.000 0.000 1.052 159 V CB 2.272 34.096 31.823 0.000 0.000 1.101 159 V HN 1.007 nan 8.190 nan 0.000 0.446 160 D N 0.914 121.313 120.400 -0.001 0.000 2.384 160 D HA 0.442 5.082 4.640 0.000 0.000 0.244 160 D C -0.562 175.738 176.300 -0.001 0.000 1.251 160 D CA 0.273 54.272 54.000 -0.001 0.000 0.961 160 D CB 1.592 42.391 40.800 -0.001 0.000 1.116 160 D HN 0.377 nan 8.370 nan 0.000 0.484 161 V N 0.099 120.012 119.914 -0.002 0.000 2.680 161 V HA 0.294 4.414 4.120 0.000 0.000 0.309 161 V C -0.000 176.092 176.094 -0.003 0.000 1.052 161 V CA -0.589 61.709 62.300 -0.002 0.000 0.908 161 V CB 2.018 33.839 31.823 -0.003 0.000 1.001 161 V HN 0.596 nan 8.190 nan 0.000 0.431 162 S N 5.912 121.610 115.700 -0.003 0.000 2.573 162 S HA 0.239 4.709 4.470 0.000 0.000 0.277 162 S C -1.617 172.980 174.600 -0.006 0.000 1.346 162 S CA -0.396 57.801 58.200 -0.004 0.000 1.034 162 S CB 1.156 64.353 63.200 -0.005 0.000 0.879 162 S HN 0.687 nan 8.310 nan 0.000 0.528 163 P HA -0.030 nan 4.420 nan 0.000 0.218 163 P C 1.481 178.774 177.300 -0.012 0.000 1.149 163 P CA 0.413 63.509 63.100 -0.007 0.000 0.817 163 P CB 0.042 31.740 31.700 -0.004 0.000 0.785 164 L N -0.215 120.998 121.223 -0.015 0.000 2.056 164 L HA -0.032 4.308 4.340 0.000 0.000 0.207 164 L C 2.489 179.346 176.870 -0.022 0.000 1.078 164 L CA 1.771 56.596 54.840 -0.025 0.000 0.749 164 L CB -0.876 41.165 42.059 -0.031 0.000 0.901 164 L HN -0.241 nan 8.230 nan 0.000 0.433 165 R N -0.406 120.085 120.500 -0.016 0.000 2.096 165 R HA -0.217 4.123 4.340 0.000 0.000 0.235 165 R C 2.380 178.672 176.300 -0.012 0.000 1.127 165 R CA 1.585 57.678 56.100 -0.013 0.000 0.968 165 R CB -0.145 30.151 30.300 -0.007 0.000 0.861 165 R HN 0.486 nan 8.270 nan 0.000 0.440 166 R N 0.373 120.867 120.500 -0.010 0.000 2.081 166 R HA -0.105 4.235 4.340 0.000 0.000 0.235 166 R C 2.174 178.468 176.300 -0.010 0.000 1.131 166 R CA 1.852 57.947 56.100 -0.008 0.000 0.960 166 R CB -1.567 28.728 30.300 -0.007 0.000 0.856 166 R HN 0.258 nan 8.270 nan 0.000 0.436 167 V N 0.942 120.848 119.914 -0.013 0.000 2.295 167 V HA -0.274 3.846 4.120 0.000 0.000 0.246 167 V C 2.087 178.171 176.094 -0.017 0.000 1.049 167 V CA 1.916 64.207 62.300 -0.015 0.000 1.024 167 V CB -1.140 30.672 31.823 -0.019 0.000 0.648 167 V HN 0.616 nan 8.190 nan 0.000 0.447 168 N N 0.694 119.381 118.700 -0.022 0.000 2.166 168 N HA -0.294 4.446 4.740 0.000 0.000 0.186 168 N C 1.895 177.395 175.510 -0.016 0.000 1.019 168 N CA 2.140 55.175 53.050 -0.025 0.000 0.856 168 N CB -0.492 37.975 38.487 -0.033 0.000 0.993 168 N HN 0.706 nan 8.380 nan 0.000 0.426 169 Q N 0.664 120.458 119.800 -0.011 0.000 2.079 169 Q HA 0.033 4.373 4.340 0.000 0.000 0.200 169 Q C 2.438 178.438 176.000 0.001 0.000 0.974 169 Q CA 1.693 57.494 55.803 -0.004 0.000 0.840 169 Q CB -0.202 28.535 28.738 -0.002 0.000 0.898 169 Q HN 0.569 nan 8.270 nan 0.000 0.430 170 A N 1.113 123.932 122.820 -0.002 0.000 1.877 170 A HA -0.176 4.144 4.320 0.000 0.000 0.216 170 A C 2.074 179.661 177.584 0.004 0.000 1.186 170 A CA 1.233 53.271 52.037 0.002 0.000 0.620 170 A CB -0.672 18.327 19.000 -0.002 0.000 0.822 170 A HN 0.292 nan 8.150 nan 0.000 0.443 171 I N -0.227 120.342 120.570 -0.002 0.000 2.226 171 I HA -0.266 3.904 4.170 0.000 0.000 0.245 171 I C 2.971 179.089 176.117 0.001 0.000 1.100 171 I CA 1.062 62.361 61.300 -0.002 0.000 1.374 171 I CB -0.396 37.598 38.000 -0.010 0.000 1.057 171 I HN 0.353 nan 8.210 nan 0.000 0.413 172 A N 1.552 124.371 122.820 -0.001 0.000 1.902 172 A HA -0.188 4.132 4.320 0.000 0.000 0.217 172 A C 2.222 179.816 177.584 0.016 0.000 1.181 172 A CA 1.968 54.005 52.037 0.001 0.000 0.623 172 A CB -0.875 18.123 19.000 -0.003 0.000 0.818 172 A HN 0.473 nan 8.150 nan 0.000 0.443 173 L N -1.774 119.464 121.223 0.025 0.000 2.093 173 L HA -0.061 4.279 4.340 0.000 0.000 0.208 173 L C 2.008 178.912 176.870 0.056 0.000 1.085 173 L CA 1.254 56.123 54.840 0.049 0.000 0.755 173 L CB -1.227 40.861 42.059 0.050 0.000 0.904 173 L HN 0.143 nan 8.230 nan 0.000 0.435 174 L N 0.772 122.017 121.223 0.037 0.000 1.994 174 L HA -0.178 4.162 4.340 0.000 0.000 0.208 174 L C 2.924 179.814 176.870 0.034 0.000 1.071 174 L CA 2.607 57.470 54.840 0.038 0.000 0.745 174 L CB -1.815 40.258 42.059 0.022 0.000 0.892 174 L HN 0.694 nan 8.230 nan 0.000 0.431 175 T N -2.286 112.281 114.554 0.021 0.000 2.788 175 T HA -0.165 4.185 4.350 0.000 0.000 0.268 175 T C 1.968 176.676 174.700 0.012 0.000 1.044 175 T CA 1.211 63.320 62.100 0.014 0.000 1.139 175 T CB -0.526 68.346 68.868 0.006 0.000 0.867 175 T HN 0.228 nan 8.240 nan 0.000 0.454 176 I N 1.713 122.293 120.570 0.017 0.000 2.202 176 I HA 0.008 4.178 4.170 0.000 0.000 0.242 176 I C 3.104 179.215 176.117 -0.010 0.000 1.091 176 I CA 1.398 62.700 61.300 0.004 0.000 1.368 176 I CB -0.905 37.105 38.000 0.015 0.000 1.058 176 I HN 0.448 nan 8.210 nan 0.000 0.410 177 G N 0.412 109.236 108.800 0.041 0.000 2.422 177 G HA2 -0.202 3.758 3.960 0.000 0.000 0.218 177 G HA3 -0.202 3.758 3.960 0.000 0.000 0.218 177 G C 1.864 176.777 174.900 0.022 0.000 1.146 177 G CA 0.782 45.912 45.100 0.049 0.000 0.769 177 G HN 0.485 nan 8.290 nan 0.000 0.547 178 A N 1.027 123.866 122.820 0.032 0.000 1.902 178 A HA -0.029 4.291 4.320 0.000 0.000 0.217 178 A C 2.431 180.026 177.584 0.018 0.000 1.181 178 A CA 1.541 53.596 52.037 0.029 0.000 0.623 178 A CB -0.365 18.650 19.000 0.024 0.000 0.818 178 A HN 0.369 nan 8.150 nan 0.000 0.443 179 R N -0.581 119.917 120.500 -0.002 0.000 2.148 179 R HA -0.101 4.239 4.340 0.000 0.000 0.227 179 R C 2.133 178.414 176.300 -0.031 0.000 1.103 179 R CA 1.070 57.163 56.100 -0.012 0.000 0.983 179 R CB -0.248 30.039 30.300 -0.022 0.000 0.874 179 R HN 0.650 nan 8.270 nan 0.000 0.451 180 E N 1.875 122.035 120.200 -0.066 0.000 2.153 180 E HA -0.083 4.267 4.350 0.000 0.000 0.194 180 E C 0.138 176.705 176.600 -0.055 0.000 0.988 180 E CA 0.582 56.908 56.400 -0.125 0.000 0.811 180 E CB 0.016 29.545 29.700 -0.285 0.000 0.746 180 E HN 0.224 nan 8.360 nan 0.000 0.466 181 A N 0.478 123.310 122.820 0.020 0.000 2.531 181 A HA 0.282 4.602 4.320 0.000 0.000 0.236 181 A C 1.328 178.961 177.584 0.082 0.000 1.062 181 A CA 0.714 52.816 52.037 0.108 0.000 0.760 181 A CB 0.440 19.561 19.000 0.203 0.000 0.995 181 A HN 0.304 nan 8.150 nan 0.000 0.501 182 A N 2.598 125.445 122.820 0.044 0.000 1.898 182 A HA 0.170 4.490 4.320 0.000 0.000 0.216 182 A C 0.630 178.152 177.584 -0.103 0.000 1.181 182 A CA 0.508 52.484 52.037 -0.101 0.000 0.620 182 A CB -0.594 18.248 19.000 -0.264 0.000 0.819 182 A HN 0.737 nan 8.150 nan 0.000 0.442 183 F N 0.518 120.463 119.950 -0.008 0.000 2.593 183 F HA 0.135 4.662 4.527 0.000 0.000 0.393 183 F C 1.121 176.915 175.800 -0.009 0.000 1.037 183 F CA 0.489 58.485 58.000 -0.006 0.000 1.195 183 F CB 0.184 39.183 39.000 -0.002 0.000 1.034 183 F HN 0.161 nan 8.300 nan 0.000 0.552 184 R N 3.575 124.142 120.500 0.112 0.000 2.346 184 R HA 0.346 4.686 4.340 0.000 0.000 0.309 184 R C -1.273 175.074 176.300 0.078 0.000 1.119 184 R CA -0.500 55.643 56.100 0.072 0.000 1.112 184 R CB -0.125 30.187 30.300 0.021 0.000 1.132 184 R HN 0.623 nan 8.270 nan 0.000 0.538 185 N N 3.200 121.952 118.700 0.085 0.000 2.272 185 N HA 0.534 5.274 4.740 0.000 0.000 0.305 185 N C -0.728 174.797 175.510 0.024 0.000 1.103 185 N CA -0.540 52.546 53.050 0.060 0.000 0.791 185 N CB 1.345 39.876 38.487 0.074 0.000 1.356 185 N HN 0.586 nan 8.380 nan 0.000 0.486 186 I N -0.074 120.498 120.570 0.002 0.000 9.093 186 I HA -0.305 3.866 4.170 0.000 0.000 0.150 186 I C 0.820 176.919 176.117 -0.030 0.000 1.868 186 I CA 0.028 61.309 61.300 -0.032 0.000 2.037 186 I CB 0.303 38.272 38.000 -0.052 0.000 3.955 186 I HN 0.583 nan 8.210 nan 0.000 0.169 187 K N 2.371 122.740 120.400 -0.052 0.000 2.160 187 K HA -0.134 4.186 4.320 0.000 0.000 0.206 187 K C 0.878 177.463 176.600 -0.025 0.000 1.047 187 K CA 2.514 58.778 56.287 -0.038 0.000 0.930 187 K CB -0.441 32.030 32.500 -0.049 0.000 0.720 187 K HN 0.804 nan 8.250 nan 0.000 0.450 188 T N -2.755 111.782 114.554 -0.028 0.000 2.923 188 T HA 0.292 4.642 4.350 0.000 0.000 0.282 188 T C 1.842 176.543 174.700 0.002 0.000 1.137 188 T CA -0.414 61.680 62.100 -0.010 0.000 0.958 188 T CB -0.012 68.853 68.868 -0.004 0.000 1.961 188 T HN 0.013 nan 8.240 nan 0.000 0.586 189 I N 1.142 121.719 120.570 0.011 0.000 2.830 189 I HA 0.022 4.192 4.170 0.000 0.000 0.263 189 I C 2.959 179.092 176.117 0.026 0.000 1.230 189 I CA 0.761 62.073 61.300 0.020 0.000 1.480 189 I CB -0.779 37.232 38.000 0.018 0.000 1.095 189 I HN 0.755 nan 8.210 nan 0.000 0.455 190 A N 0.900 123.736 122.820 0.025 0.000 1.958 190 A HA -0.305 4.015 4.320 0.000 0.000 0.221 190 A C 2.360 179.962 177.584 0.031 0.000 1.178 190 A CA 2.244 54.305 52.037 0.040 0.000 0.642 190 A CB -0.596 18.439 19.000 0.059 0.000 0.816 190 A HN 0.545 nan 8.150 nan 0.000 0.453 191 E N -0.510 119.703 120.200 0.022 0.000 2.106 191 E HA -0.170 4.181 4.350 0.000 0.000 0.192 191 E C 2.149 178.747 176.600 -0.003 0.000 0.984 191 E CA 1.720 58.124 56.400 0.006 0.000 0.806 191 E CB -0.213 29.491 29.700 0.007 0.000 0.750 191 E HN 0.785 nan 8.360 nan 0.000 0.458 192 T N -0.511 114.058 114.554 0.025 0.000 2.759 192 T HA -0.174 4.176 4.350 0.000 0.000 0.269 192 T C 1.853 176.560 174.700 0.011 0.000 1.042 192 T CA 1.096 63.214 62.100 0.030 0.000 1.140 192 T CB -0.292 68.609 68.868 0.055 0.000 0.864 192 T HN 0.040 nan 8.240 nan 0.000 0.455 193 L N 1.771 123.002 121.223 0.014 0.000 2.056 193 L HA 0.221 4.561 4.340 0.000 0.000 0.207 193 L C 3.194 180.064 176.870 -0.001 0.000 1.078 193 L CA 1.671 56.518 54.840 0.011 0.000 0.749 193 L CB -1.272 40.797 42.059 0.016 0.000 0.901 193 L HN 0.415 nan 8.230 nan 0.000 0.433 194 A N -0.796 122.021 122.820 -0.006 0.000 1.877 194 A HA -0.262 4.058 4.320 0.000 0.000 0.216 194 A C 2.374 179.935 177.584 -0.038 0.000 1.186 194 A CA 1.874 53.901 52.037 -0.017 0.000 0.620 194 A CB -0.618 18.373 19.000 -0.016 0.000 0.822 194 A HN 0.488 nan 8.150 nan 0.000 0.443 195 E N -0.519 119.641 120.200 -0.067 0.000 2.106 195 E HA -0.252 4.098 4.350 0.000 0.000 0.192 195 E C 1.976 178.540 176.600 -0.060 0.000 0.984 195 E CA 1.412 57.750 56.400 -0.104 0.000 0.806 195 E CB -0.104 29.472 29.700 -0.208 0.000 0.750 195 E HN 0.614 nan 8.360 nan 0.000 0.458 196 E N 0.760 120.943 120.200 -0.027 0.000 2.051 196 E HA -0.174 4.176 4.350 0.000 0.000 0.192 196 E C 2.117 178.717 176.600 0.000 0.000 0.991 196 E CA 1.268 57.669 56.400 0.002 0.000 0.799 196 E CB -0.318 29.395 29.700 0.021 0.000 0.748 196 E HN 0.334 nan 8.360 nan 0.000 0.449 197 L N 0.250 121.470 121.223 -0.005 0.000 2.046 197 L HA -0.129 4.211 4.340 0.000 0.000 0.208 197 L C 2.715 179.580 176.870 -0.009 0.000 1.077 197 L CA 1.351 56.189 54.840 -0.004 0.000 0.747 197 L CB -0.475 41.581 42.059 -0.005 0.000 0.896 197 L HN 0.278 nan 8.230 nan 0.000 0.432 198 I N 0.190 120.749 120.570 -0.019 0.000 2.226 198 I HA -0.307 3.863 4.170 0.000 0.000 0.245 198 I C 2.195 178.302 176.117 -0.018 0.000 1.100 198 I CA 1.353 62.641 61.300 -0.021 0.000 1.374 198 I CB -0.106 37.874 38.000 -0.032 0.000 1.057 198 I HN 0.353 nan 8.210 nan 0.000 0.413 199 N N 1.437 120.126 118.700 -0.018 0.000 2.205 199 N HA -0.145 4.595 4.740 0.000 0.000 0.186 199 N C 1.766 177.275 175.510 -0.002 0.000 1.015 199 N CA 1.472 54.516 53.050 -0.009 0.000 0.862 199 N CB -0.467 38.020 38.487 -0.000 0.000 0.986 199 N HN 0.505 nan 8.380 nan 0.000 0.429 200 A N 0.810 123.630 122.820 0.001 0.000 1.968 200 A HA 0.134 4.454 4.320 0.000 0.000 0.217 200 A C 2.298 179.880 177.584 -0.003 0.000 1.169 200 A CA 1.417 53.455 52.037 0.002 0.000 0.638 200 A CB -0.671 18.332 19.000 0.005 0.000 0.812 200 A HN 0.268 nan 8.150 nan 0.000 0.446 201 A N -0.937 121.879 122.820 -0.005 0.000 2.084 201 A HA -0.152 4.168 4.320 0.000 0.000 0.221 201 A C 1.603 179.183 177.584 -0.006 0.000 1.161 201 A CA 2.529 54.563 52.037 -0.006 0.000 0.653 201 A CB -0.471 18.525 19.000 -0.008 0.000 0.802 201 A HN 0.787 nan 8.150 nan 0.000 0.457 202 K N -4.242 116.154 120.400 -0.006 0.000 3.575 202 K HA -0.225 4.095 4.320 0.000 0.000 0.272 202 K C 1.301 177.898 176.600 -0.006 0.000 1.019 202 K CA 1.678 57.961 56.287 -0.007 0.000 1.123 202 K CB -2.159 30.337 32.500 -0.006 0.000 1.364 202 K HN 0.597 nan 8.250 nan 0.000 0.482 203 G N 0.155 108.951 108.800 -0.007 0.000 2.402 203 G HA2 -0.091 3.869 3.960 0.000 0.000 0.216 203 G HA3 -0.091 3.869 3.960 0.000 0.000 0.216 203 G C 0.373 175.269 174.900 -0.007 0.000 1.162 203 G CA 0.975 46.072 45.100 -0.007 0.000 0.777 203 G HN 0.359 nan 8.290 nan 0.000 0.539 204 S N -0.154 115.541 115.700 -0.008 0.000 2.774 204 S HA 0.457 4.927 4.470 0.000 0.000 0.297 204 S C -0.099 174.497 174.600 -0.007 0.000 1.143 204 S CA -0.262 57.933 58.200 -0.007 0.000 1.090 204 S CB 1.021 64.216 63.200 -0.009 0.000 1.019 204 S HN 0.401 nan 8.310 nan 0.000 0.482 205 S N 3.343 119.039 115.700 -0.007 0.000 2.912 205 S HA 0.490 4.960 4.470 0.000 0.000 0.184 205 S C 0.098 174.693 174.600 -0.009 0.000 1.390 205 S CA -0.513 57.682 58.200 -0.008 0.000 1.088 205 S CB 0.527 63.721 63.200 -0.010 0.000 1.284 205 S HN 0.627 nan 8.310 nan 0.000 0.502 206 T N 0.605 115.156 114.554 -0.005 0.000 2.693 206 T HA 0.802 5.152 4.350 0.000 0.000 0.278 206 T C -0.540 174.164 174.700 0.006 0.000 0.994 206 T CA 0.460 62.558 62.100 -0.003 0.000 1.033 206 T CB 1.392 70.263 68.868 0.004 0.000 1.342 206 T HN 1.282 nan 8.240 nan 0.000 0.538 207 S N -1.233 114.479 115.700 0.020 0.000 3.921 207 S HA -0.144 4.326 4.470 0.000 0.000 0.689 207 S C -0.129 174.504 174.600 0.056 0.000 0.953 207 S CA 0.489 58.724 58.200 0.058 0.000 1.103 207 S CB -1.443 61.793 63.200 0.060 0.000 0.507 207 S HN 0.901 nan 8.310 nan 0.000 0.639 208 Y N 1.854 122.164 120.300 0.017 0.000 2.224 208 Y HA 0.081 4.631 4.550 -0.000 0.000 0.289 208 Y C 2.376 178.281 175.900 0.010 0.000 1.146 208 Y CA 2.968 61.078 58.100 0.016 0.000 1.182 208 Y CB -0.756 37.716 38.460 0.020 0.000 0.983 208 Y HN 0.807 nan 8.280 nan 0.000 0.524 209 A N -0.070 122.833 122.820 0.139 0.000 1.877 209 A HA -0.195 4.125 4.320 0.000 0.000 0.216 209 A C 2.002 179.580 177.584 -0.010 0.000 1.186 209 A CA 2.103 54.189 52.037 0.080 0.000 0.620 209 A CB -0.999 18.040 19.000 0.065 0.000 0.822 209 A HN 0.422 nan 8.150 nan 0.000 0.443 210 I N 0.095 120.650 120.570 -0.026 0.000 2.361 210 I HA -0.200 3.970 4.170 0.000 0.000 0.251 210 I C 2.267 178.331 176.117 -0.089 0.000 1.133 210 I CA 1.771 63.045 61.300 -0.044 0.000 1.413 210 I CB -0.413 37.568 38.000 -0.032 0.000 1.073 210 I HN 0.390 nan 8.210 nan 0.000 0.424 211 K N 1.222 121.524 120.400 -0.163 0.000 2.032 211 K HA -0.240 4.080 4.320 0.000 0.000 0.209 211 K C 2.098 178.573 176.600 -0.208 0.000 1.048 211 K CA 1.683 57.832 56.287 -0.230 0.000 0.927 211 K CB -0.027 32.208 32.500 -0.443 0.000 0.712 211 K HN 0.211 nan 8.250 nan 0.000 0.441 212 K N 0.753 121.019 120.400 -0.223 0.000 2.063 212 K HA -0.170 4.150 4.320 0.000 0.000 0.208 212 K C 2.231 178.790 176.600 -0.068 0.000 1.048 212 K CA 1.364 57.577 56.287 -0.124 0.000 0.928 212 K CB -0.148 32.327 32.500 -0.041 0.000 0.713 212 K HN 0.059 nan 8.250 nan 0.000 0.442 213 K N 1.792 122.159 120.400 -0.055 0.000 2.032 213 K HA -0.210 4.110 4.320 0.000 0.000 0.209 213 K C 1.227 177.804 176.600 -0.038 0.000 1.048 213 K CA 2.029 58.295 56.287 -0.034 0.000 0.927 213 K CB -0.277 32.207 32.500 -0.026 0.000 0.712 213 K HN 0.048 nan 8.250 nan 0.000 0.441 214 D N 1.009 121.379 120.400 -0.050 0.000 2.144 214 D HA -0.115 4.525 4.640 0.000 0.000 0.200 214 D C 1.937 178.211 176.300 -0.043 0.000 0.978 214 D CA 0.796 54.770 54.000 -0.043 0.000 0.833 214 D CB -0.021 40.750 40.800 -0.049 0.000 0.961 214 D HN 0.298 nan 8.370 nan 0.000 0.470 215 E N 0.194 120.360 120.200 -0.056 0.000 2.072 215 E HA -0.100 4.250 4.350 0.000 0.000 0.191 215 E C 2.279 178.861 176.600 -0.030 0.000 0.985 215 E CA 0.329 56.701 56.400 -0.047 0.000 0.801 215 E CB -0.207 29.458 29.700 -0.060 0.000 0.750 215 E HN 0.246 nan 8.360 nan 0.000 0.452 216 L N 1.323 122.530 121.223 -0.027 0.000 2.017 216 L HA -0.164 4.176 4.340 0.000 0.000 0.208 216 L C 2.194 179.055 176.870 -0.014 0.000 1.073 216 L CA 1.593 56.423 54.840 -0.016 0.000 0.745 216 L CB -0.606 41.446 42.059 -0.012 0.000 0.894 216 L HN 0.096 nan 8.230 nan 0.000 0.432 217 E N -0.979 119.211 120.200 -0.016 0.000 2.110 217 E HA -0.262 4.088 4.350 0.000 0.000 0.193 217 E C 2.296 178.888 176.600 -0.013 0.000 0.988 217 E CA 0.877 57.269 56.400 -0.013 0.000 0.804 217 E CB -0.096 29.596 29.700 -0.014 0.000 0.745 217 E HN 0.189 nan 8.360 nan 0.000 0.458 218 R N 0.922 121.412 120.500 -0.016 0.000 2.081 218 R HA -0.122 4.218 4.340 0.000 0.000 0.235 218 R C 2.071 178.364 176.300 -0.011 0.000 1.131 218 R CA 1.124 57.216 56.100 -0.015 0.000 0.960 218 R CB -0.679 29.610 30.300 -0.018 0.000 0.856 218 R HN 0.024 nan 8.270 nan 0.000 0.436 219 V N 0.996 120.903 119.914 -0.011 0.000 2.343 219 V HA -0.082 4.038 4.120 0.000 0.000 0.247 219 V C 1.408 177.499 176.094 -0.006 0.000 1.051 219 V CA 1.395 63.690 62.300 -0.008 0.000 1.036 219 V CB -1.018 30.800 31.823 -0.007 0.000 0.654 219 V HN 0.500 nan 8.190 nan 0.000 0.451 220 A N -0.988 121.828 122.820 -0.006 0.000 2.366 220 A HA 0.378 4.698 4.320 0.000 0.000 0.249 220 A C 1.357 178.938 177.584 -0.005 0.000 1.084 220 A CA 0.567 52.601 52.037 -0.005 0.000 0.794 220 A CB 0.052 19.049 19.000 -0.005 0.000 1.034 220 A HN 0.521 nan 8.150 nan 0.000 0.491 221 K N -0.541 119.856 120.400 -0.004 0.000 3.596 221 K HA -0.201 4.119 4.320 0.000 0.000 0.295 221 K C 1.437 178.035 176.600 -0.004 0.000 1.230 221 K CA 1.685 57.970 56.287 -0.004 0.000 1.029 221 K CB -1.662 30.835 32.500 -0.005 0.000 1.303 221 K HN 0.609 nan 8.250 nan 0.000 0.442 222 S N 0.329 116.026 115.700 -0.004 0.000 2.377 222 S HA 0.037 4.507 4.470 0.000 0.000 0.223 222 S C 0.607 175.205 174.600 -0.003 0.000 1.030 222 S CA 0.846 59.043 58.200 -0.004 0.000 0.970 222 S CB 0.014 63.211 63.200 -0.004 0.000 0.830 222 S HN 0.346 nan 8.310 nan 0.000 0.473 223 N N 2.654 121.352 118.700 -0.003 0.000 2.920 223 N HA 0.127 4.867 4.740 0.000 0.000 0.310 223 N C 0.073 175.582 175.510 -0.002 0.000 1.384 223 N CA -0.101 52.948 53.050 -0.002 0.000 1.083 223 N CB 0.289 38.775 38.487 -0.001 0.000 1.389 223 N HN 0.535 nan 8.380 nan 0.000 0.521 224 R N 0.000 120.499 120.500 -0.002 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 224 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535