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 1uty_1_A DATA FIRST_RESID 8 DATA SEQUENCE FTKNIFVLDV TAKTLCGAIA KLSSQPYCQI KIGRVVAFKP VKNPEPKGYV DATA SEQUENCE LNVPGPGAYR IQDGQDIISL MLTPHGVEAT TERWEEWKFE GVSVTPMATR DATA SEQUENCE VQYNGVMVDA EIKYCKGMGI VQPYMRNDFD RNEMPDLPGV MRSNYDIREL DATA SEQUENCE RQK 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.805 175.800 0.009 0.000 0.967 8 F CA 0.000 58.006 58.000 0.010 0.000 1.383 8 F CB 0.000 39.011 39.000 0.018 0.000 1.145 9 T N 3.661 118.225 114.554 0.018 0.000 2.832 9 T HA 0.523 4.874 4.350 0.001 0.000 0.296 9 T C -0.430 174.288 174.700 0.031 0.000 0.968 9 T CA -0.317 61.793 62.100 0.016 0.000 1.107 9 T CB 0.767 69.650 68.868 0.025 0.000 0.916 9 T HN 0.569 nan 8.240 nan 0.000 0.517 10 K N 3.576 123.981 120.400 0.009 0.000 2.221 10 K HA 0.394 4.714 4.320 0.001 0.000 0.258 10 K C -0.444 176.149 176.600 -0.012 0.000 0.944 10 K CA -0.772 55.533 56.287 0.029 0.000 0.823 10 K CB 1.549 34.020 32.500 -0.048 0.000 1.113 10 K HN 0.473 nan 8.250 nan 0.000 0.431 11 N N 2.966 121.692 118.700 0.042 0.000 2.479 11 N HA 0.354 5.095 4.740 0.001 0.000 0.261 11 N C -0.779 174.620 175.510 -0.185 0.000 0.979 11 N CA -0.494 52.470 53.050 -0.143 0.000 0.930 11 N CB 1.265 39.707 38.487 -0.075 0.000 1.172 11 N HN 0.340 nan 8.380 nan 0.000 0.499 12 I N 2.628 122.974 120.570 -0.374 0.000 2.378 12 I HA 0.368 4.539 4.170 0.001 0.000 0.291 12 I C -0.635 175.199 176.117 -0.471 0.000 0.992 12 I CA -0.415 60.744 61.300 -0.235 0.000 1.154 12 I CB 0.722 38.630 38.000 -0.153 0.000 1.315 12 I HN 0.286 nan 8.210 nan 0.000 0.448 13 F N 5.930 125.874 119.950 -0.010 0.000 2.325 13 F HA 0.417 4.944 4.527 0.001 0.000 0.369 13 F C 0.007 175.849 175.800 0.068 0.000 1.095 13 F CA -0.933 57.047 58.000 -0.033 0.000 1.082 13 F CB 0.989 39.846 39.000 -0.239 0.000 1.289 13 F HN 0.034 nan 8.300 nan 0.000 0.462 14 V N 5.002 125.015 119.914 0.165 0.000 2.470 14 V HA 0.107 4.227 4.120 0.001 0.000 0.276 14 V C -0.140 176.080 176.094 0.211 0.000 1.040 14 V CA -0.406 61.963 62.300 0.115 0.000 1.008 14 V CB 1.175 33.005 31.823 0.012 0.000 0.990 14 V HN 0.470 nan 8.190 nan 0.000 0.477 15 L N 5.216 126.548 121.223 0.182 0.000 2.277 15 L HA 0.621 4.962 4.340 0.001 0.000 0.284 15 L C -0.508 176.365 176.870 0.005 0.000 1.028 15 L CA 0.191 55.082 54.840 0.085 0.000 0.835 15 L CB 1.075 43.221 42.059 0.145 0.000 1.215 15 L HN 0.716 nan 8.230 nan 0.000 0.425 16 D N 3.552 123.939 120.400 -0.023 0.000 2.400 16 D HA 0.174 4.815 4.640 0.001 0.000 0.272 16 D C 0.677 176.962 176.300 -0.025 0.000 1.220 16 D CA -0.269 53.719 54.000 -0.020 0.000 0.897 16 D CB 1.002 41.797 40.800 -0.007 0.000 1.134 16 D HN 0.292 nan 8.370 nan 0.000 0.507 17 V N 1.968 121.864 119.914 -0.029 0.000 2.515 17 V HA -0.160 3.960 4.120 0.001 0.000 0.250 17 V C 2.452 178.536 176.094 -0.018 0.000 1.058 17 V CA 2.406 64.686 62.300 -0.034 0.000 1.064 17 V CB -0.504 31.300 31.823 -0.032 0.000 0.675 17 V HN 0.759 nan 8.190 nan 0.000 0.461 18 T N -2.116 112.434 114.554 -0.007 0.000 3.118 18 T HA 0.245 4.596 4.350 0.001 0.000 0.260 18 T C 1.194 175.894 174.700 0.000 0.000 1.139 18 T CA 0.636 62.735 62.100 -0.001 0.000 1.085 18 T CB -0.140 68.730 68.868 0.005 0.000 0.934 18 T HN 1.147 nan 8.240 nan 0.000 0.518 19 A N 1.016 123.836 122.820 0.000 0.000 2.745 19 A HA -0.185 4.135 4.320 0.001 0.000 0.296 19 A C 1.382 178.969 177.584 0.005 0.000 1.500 19 A CA 1.137 53.178 52.037 0.006 0.000 0.766 19 A CB -2.025 16.979 19.000 0.006 0.000 1.030 19 A HN 0.469 nan 8.150 nan 0.000 0.489 20 K N -0.056 120.347 120.400 0.004 0.000 2.379 20 K HA 0.065 4.385 4.320 0.001 0.000 0.194 20 K C 1.115 177.708 176.600 -0.013 0.000 1.031 20 K CA 1.203 57.486 56.287 -0.007 0.000 1.037 20 K CB -0.228 32.271 32.500 -0.002 0.000 0.824 20 K HN 1.045 nan 8.250 nan 0.000 0.516 21 T N -1.328 113.234 114.554 0.014 0.000 2.918 21 T HA 0.229 4.579 4.350 0.001 0.000 0.283 21 T C 1.350 176.076 174.700 0.044 0.000 1.001 21 T CA -0.758 61.360 62.100 0.030 0.000 1.041 21 T CB 1.415 70.322 68.868 0.066 0.000 1.028 21 T HN -0.080 nan 8.240 nan 0.000 0.511 22 L N 1.608 122.869 121.223 0.063 0.000 2.021 22 L HA -0.095 4.245 4.340 0.001 0.000 0.215 22 L C 2.630 179.622 176.870 0.204 0.000 1.074 22 L CA 1.925 56.834 54.840 0.116 0.000 0.760 22 L CB -1.136 41.000 42.059 0.127 0.000 0.889 22 L HN 0.990 nan 8.230 nan 0.000 0.433 23 C N -0.001 119.435 119.300 0.226 0.000 2.376 23 C HA -0.216 4.244 4.460 0.001 0.000 0.275 23 C C 2.784 177.823 174.990 0.080 0.000 1.200 23 C CA 1.051 60.167 59.018 0.163 0.000 1.756 23 C CB -2.082 25.708 27.740 0.083 0.000 2.050 23 C HN 0.810 nan 8.230 nan 0.000 0.460 24 G N -0.244 108.591 108.800 0.059 0.000 2.402 24 G HA2 0.024 3.984 3.960 0.001 0.000 0.216 24 G HA3 0.024 3.984 3.960 0.001 0.000 0.216 24 G C 1.872 176.794 174.900 0.036 0.000 1.162 24 G CA 1.042 46.159 45.100 0.028 0.000 0.777 24 G HN 0.654 nan 8.290 nan 0.000 0.539 25 A N 1.002 123.854 122.820 0.054 0.000 1.883 25 A HA -0.006 4.314 4.320 0.001 0.000 0.217 25 A C 2.342 179.969 177.584 0.072 0.000 1.186 25 A CA 1.476 53.546 52.037 0.054 0.000 0.624 25 A CB -0.321 18.712 19.000 0.055 0.000 0.822 25 A HN 0.268 nan 8.150 nan 0.000 0.444 26 I N -0.067 120.573 120.570 0.117 0.000 2.252 26 I HA -0.203 3.967 4.170 0.001 0.000 0.245 26 I C 2.963 179.132 176.117 0.087 0.000 1.102 26 I CA 1.310 62.697 61.300 0.146 0.000 1.385 26 I CB -1.642 36.543 38.000 0.307 0.000 1.064 26 I HN 0.365 nan 8.210 nan 0.000 0.414 27 A N 0.639 123.488 122.820 0.049 0.000 1.883 27 A HA -0.278 4.042 4.320 0.001 0.000 0.217 27 A C 2.462 180.053 177.584 0.012 0.000 1.186 27 A CA 2.158 54.204 52.037 0.015 0.000 0.624 27 A CB -0.612 18.382 19.000 -0.011 0.000 0.822 27 A HN 0.378 nan 8.150 nan 0.000 0.444 28 K N -0.531 119.877 120.400 0.013 0.000 2.026 28 K HA -0.137 4.183 4.320 0.001 0.000 0.208 28 K C 1.970 178.581 176.600 0.018 0.000 1.048 28 K CA 1.572 57.863 56.287 0.007 0.000 0.929 28 K CB -0.373 32.131 32.500 0.007 0.000 0.713 28 K HN 0.412 nan 8.250 nan 0.000 0.439 29 L N 0.429 121.672 121.223 0.033 0.000 2.127 29 L HA -0.124 4.216 4.340 0.001 0.000 0.211 29 L C 1.319 178.211 176.870 0.036 0.000 1.089 29 L CA 1.978 56.840 54.840 0.037 0.000 0.757 29 L CB -0.173 41.917 42.059 0.051 0.000 0.899 29 L HN 0.036 nan 8.230 nan 0.000 0.434 30 S N -0.974 114.750 115.700 0.040 0.000 2.577 30 S HA 0.189 4.659 4.470 0.001 0.000 0.219 30 S C 0.699 175.315 174.600 0.027 0.000 0.962 30 S CA 0.432 58.655 58.200 0.039 0.000 0.921 30 S CB 0.022 63.253 63.200 0.051 0.000 0.789 30 S HN 0.530 nan 8.310 nan 0.000 0.497 31 S N 1.696 117.406 115.700 0.017 0.000 3.698 31 S HA -0.124 4.346 4.470 0.001 0.000 0.338 31 S C -0.252 174.350 174.600 0.003 0.000 1.089 31 S CA 0.503 58.707 58.200 0.007 0.000 0.991 31 S CB -1.096 62.109 63.200 0.009 0.000 0.909 31 S HN 0.552 nan 8.310 nan 0.000 0.485 32 Q N -0.494 119.307 119.800 0.001 0.000 2.345 32 Q HA 0.410 4.750 4.340 0.001 0.000 0.268 32 Q C -1.870 174.098 176.000 -0.054 0.000 1.054 32 Q CA -2.193 53.610 55.803 0.001 0.000 0.835 32 Q CB 1.427 30.188 28.738 0.038 0.000 1.339 32 Q HN 0.116 nan 8.270 nan 0.000 0.447 33 P HA -0.077 nan 4.420 nan 0.000 0.217 33 P C -0.298 176.737 177.300 -0.442 0.000 1.154 33 P CA 1.397 64.288 63.100 -0.347 0.000 0.841 33 P CB 0.244 31.622 31.700 -0.536 0.000 0.788 34 Y N -1.623 118.697 120.300 0.032 0.000 2.496 34 Y HA 0.439 4.990 4.550 0.001 0.000 0.331 34 Y C 0.404 176.307 175.900 0.006 0.000 1.140 34 Y CA -1.148 56.985 58.100 0.054 0.000 1.166 34 Y CB 0.885 39.433 38.460 0.148 0.000 1.249 34 Y HN -0.168 nan 8.280 nan 0.000 0.479 35 C N 3.379 122.754 119.300 0.126 0.000 2.251 35 C HA 0.323 4.783 4.460 0.001 0.000 0.323 35 C C -0.159 174.754 174.990 -0.129 0.000 1.241 35 C CA -0.559 58.396 59.018 -0.104 0.000 1.601 35 C CB -0.700 26.880 27.740 -0.267 0.000 2.251 35 C HN 0.867 nan 8.230 nan 0.000 0.488 36 Q N 5.095 124.796 119.800 -0.165 0.000 2.296 36 Q HA 0.448 4.789 4.340 0.001 0.000 0.262 36 Q C -0.951 174.829 176.000 -0.365 0.000 0.981 36 Q CA 0.217 55.818 55.803 -0.337 0.000 0.905 36 Q CB 0.567 29.154 28.738 -0.252 0.000 1.186 36 Q HN 0.800 nan 8.270 nan 0.000 0.399 37 I N 4.552 124.907 120.570 -0.358 0.000 2.355 37 I HA 0.316 4.487 4.170 0.001 0.000 0.288 37 I C -0.373 175.614 176.117 -0.216 0.000 0.999 37 I CA -0.584 60.597 61.300 -0.198 0.000 1.163 37 I CB 1.531 39.472 38.000 -0.098 0.000 1.316 37 I HN 0.473 nan 8.210 nan 0.000 0.454 38 K N 7.535 127.857 120.400 -0.131 0.000 2.265 38 K HA 0.651 4.971 4.320 0.001 0.000 0.267 38 K C -1.168 175.400 176.600 -0.053 0.000 0.994 38 K CA -0.428 55.797 56.287 -0.103 0.000 0.860 38 K CB 1.154 33.614 32.500 -0.067 0.000 1.099 38 K HN 0.548 nan 8.250 nan 0.000 0.448 39 I N 3.737 124.273 120.570 -0.057 0.000 2.404 39 I HA 0.605 4.775 4.170 0.001 0.000 0.293 39 I C 0.501 176.598 176.117 -0.033 0.000 0.992 39 I CA -0.266 61.007 61.300 -0.046 0.000 1.149 39 I CB 1.912 39.873 38.000 -0.065 0.000 1.315 39 I HN 0.950 nan 8.210 nan 0.000 0.446 40 G N 4.516 113.300 108.800 -0.027 0.000 2.356 40 G HA2 -0.018 3.943 3.960 0.001 0.000 0.266 40 G HA3 -0.018 3.943 3.960 0.001 0.000 0.266 40 G C 0.132 175.024 174.900 -0.013 0.000 1.312 40 G CA -0.471 44.619 45.100 -0.018 0.000 0.922 40 G HN 0.560 nan 8.290 nan 0.000 0.480 41 R N -0.751 119.745 120.500 -0.006 0.000 2.103 41 R HA 0.011 4.351 4.340 0.001 0.000 0.242 41 R C 0.672 176.972 176.300 -0.000 0.000 1.142 41 R CA 2.072 58.170 56.100 -0.003 0.000 0.960 41 R CB -0.496 29.805 30.300 0.002 0.000 0.858 41 R HN 0.335 nan 8.270 nan 0.000 0.439 42 V N 2.320 122.236 119.914 0.004 0.000 2.417 42 V HA 0.265 4.386 4.120 0.001 0.000 0.291 42 V C -0.013 176.085 176.094 0.006 0.000 1.024 42 V CA -0.771 61.534 62.300 0.008 0.000 0.861 42 V CB 1.440 33.271 31.823 0.014 0.000 0.985 42 V HN 0.150 nan 8.190 nan 0.000 0.436 43 V N 2.339 122.259 119.914 0.009 0.000 2.834 43 V HA 1.062 5.182 4.120 0.001 0.000 0.313 43 V C -0.015 176.097 176.094 0.030 0.000 1.060 43 V CA -0.397 61.910 62.300 0.013 0.000 0.989 43 V CB 1.606 33.437 31.823 0.013 0.000 1.041 43 V HN 1.311 nan 8.190 nan 0.000 0.459 44 A N 3.105 125.949 122.820 0.040 0.000 2.589 44 A HA 0.809 5.129 4.320 0.001 0.000 0.296 44 A C -1.559 176.098 177.584 0.121 0.000 1.062 44 A CA -0.405 51.673 52.037 0.068 0.000 0.686 44 A CB 1.659 20.678 19.000 0.033 0.000 1.282 44 A HN 1.627 nan 8.150 nan 0.000 0.404 45 F N 1.766 121.712 119.950 -0.007 0.000 2.507 45 F HA 0.762 5.289 4.527 0.001 0.000 0.328 45 F C -0.375 175.435 175.800 0.016 0.000 1.136 45 F CA -0.239 57.760 58.000 -0.000 0.000 0.930 45 F CB 1.476 40.481 39.000 0.010 0.000 1.166 45 F HN 0.644 nan 8.300 nan 0.000 0.436 46 K N 7.641 127.884 120.400 -0.261 0.000 2.575 46 K HA 0.448 4.769 4.320 0.001 0.000 0.255 46 K C -3.217 173.290 176.600 -0.155 0.000 0.953 46 K CA -1.797 54.426 56.287 -0.107 0.000 0.840 46 K CB 2.264 34.771 32.500 0.012 0.000 1.303 46 K HN 0.237 nan 8.250 nan 0.000 0.438 47 P HA 0.013 nan 4.420 nan 0.000 0.267 47 P C -0.938 176.398 177.300 0.061 0.000 1.209 47 P CA -0.397 62.694 63.100 -0.016 0.000 0.763 47 P CB 0.783 32.493 31.700 0.017 0.000 0.816 48 V N 1.099 121.094 119.914 0.134 0.000 3.130 48 V HA 0.479 4.599 4.120 0.001 0.000 0.310 48 V C 1.129 177.357 176.094 0.224 0.000 1.158 48 V CA -0.918 61.485 62.300 0.172 0.000 1.029 48 V CB 2.331 34.284 31.823 0.217 0.000 1.057 48 V HN 0.463 nan 8.190 nan 0.000 0.436 49 K N 1.166 121.667 120.400 0.169 0.000 2.186 49 K HA 0.176 4.496 4.320 0.001 0.000 0.202 49 K C 0.427 177.187 176.600 0.267 0.000 1.052 49 K CA 1.085 57.474 56.287 0.169 0.000 0.965 49 K CB -0.088 32.464 32.500 0.087 0.000 0.746 49 K HN 0.923 nan 8.250 nan 0.000 0.457 50 N N 0.559 119.326 118.700 0.111 0.000 2.484 50 N HA 0.269 5.009 4.740 0.001 0.000 0.269 50 N C -3.367 171.736 175.510 -0.679 0.000 1.237 50 N CA -1.725 51.229 53.050 -0.159 0.000 0.838 50 N CB 2.105 40.537 38.487 -0.091 0.000 1.593 50 N HN -0.240 nan 8.380 nan 0.000 0.485 51 P HA 0.202 nan 4.420 nan 0.000 0.274 51 P C -0.661 176.024 177.300 -1.025 0.000 1.231 51 P CA 0.147 62.136 63.100 -1.852 0.000 0.790 51 P CB 1.201 32.145 31.700 -1.261 0.000 0.951 52 E N 2.211 121.860 120.200 -0.919 0.000 2.250 52 E HA 0.363 4.713 4.350 0.001 0.000 0.265 52 E C -2.209 174.196 176.600 -0.325 0.000 1.033 52 E CA -2.217 53.989 56.400 -0.322 0.000 0.888 52 E CB -0.129 29.600 29.700 0.048 0.000 1.151 52 E HN 0.350 nan 8.360 nan 0.000 0.412 53 P HA -0.085 nan 4.420 nan 0.000 0.266 53 P C -0.078 177.073 177.300 -0.248 0.000 1.193 53 P CA 1.113 63.995 63.100 -0.363 0.000 0.770 53 P CB 0.188 31.589 31.700 -0.499 0.000 0.836 54 K N -0.065 120.216 120.400 -0.197 0.000 3.426 54 K HA -0.162 4.159 4.320 0.001 0.000 0.315 54 K C 0.800 177.303 176.600 -0.160 0.000 1.293 54 K CA 1.534 57.720 56.287 -0.169 0.000 0.955 54 K CB -2.534 29.898 32.500 -0.114 0.000 1.238 54 K HN 0.926 nan 8.250 nan 0.000 0.441 55 G N -1.347 107.400 108.800 -0.088 0.000 2.537 55 G HA2 0.571 4.531 3.960 0.001 0.000 0.273 55 G HA3 0.571 4.531 3.960 0.001 0.000 0.273 55 G C -0.247 174.618 174.900 -0.058 0.000 1.189 55 G CA -0.311 44.863 45.100 0.122 0.000 0.881 55 G HN 0.605 nan 8.290 nan 0.000 0.535 56 Y N -0.303 120.106 120.300 0.182 0.000 2.331 56 Y HA 0.388 4.939 4.550 0.001 0.000 0.338 56 Y C 0.280 176.275 175.900 0.159 0.000 0.992 56 Y CA -0.654 57.507 58.100 0.102 0.000 1.121 56 Y CB 2.088 40.565 38.460 0.029 0.000 1.184 56 Y HN 0.193 nan 8.280 nan 0.000 0.469 57 V N 5.698 125.733 119.914 0.202 0.000 2.364 57 V HA 0.162 4.282 4.120 0.001 0.000 0.272 57 V C -0.526 175.609 176.094 0.068 0.000 1.036 57 V CA -0.594 61.814 62.300 0.180 0.000 0.880 57 V CB 1.080 33.039 31.823 0.226 0.000 0.991 57 V HN 0.479 nan 8.190 nan 0.000 0.460 58 L N 6.205 127.466 121.223 0.064 0.000 2.287 58 L HA 0.491 4.831 4.340 0.001 0.000 0.280 58 L C 0.075 176.896 176.870 -0.081 0.000 1.055 58 L CA -0.026 54.770 54.840 -0.075 0.000 0.863 58 L CB 0.642 42.644 42.059 -0.095 0.000 1.245 58 L HN 0.605 nan 8.230 nan 0.000 0.432 59 N N 4.238 122.860 118.700 -0.130 0.000 2.401 59 N HA 0.323 5.064 4.740 0.001 0.000 0.255 59 N C -0.840 174.585 175.510 -0.142 0.000 1.110 59 N CA -0.111 52.906 53.050 -0.056 0.000 0.949 59 N CB 0.835 39.342 38.487 0.033 0.000 1.110 59 N HN 0.415 nan 8.380 nan 0.000 0.490 60 V N 2.594 122.419 119.914 -0.149 0.000 2.960 60 V HA 0.729 4.850 4.120 0.001 0.000 0.315 60 V C -2.072 173.998 176.094 -0.040 0.000 1.087 60 V CA -1.593 60.597 62.300 -0.182 0.000 0.982 60 V CB 2.184 33.728 31.823 -0.466 0.000 1.039 60 V HN 0.465 nan 8.190 nan 0.000 0.437 61 P HA 0.408 nan 4.420 nan 0.000 0.257 61 P C 0.523 177.855 177.300 0.053 0.000 1.241 61 P CA 1.048 64.174 63.100 0.043 0.000 0.816 61 P CB 0.876 32.610 31.700 0.058 0.000 1.150 62 G N 0.174 109.025 108.800 0.086 0.000 2.323 62 G HA2 0.266 4.227 3.960 0.001 0.000 0.291 62 G HA3 0.266 4.227 3.960 0.001 0.000 0.291 62 G C -3.412 171.580 174.900 0.153 0.000 1.278 62 G CA -0.776 44.375 45.100 0.085 0.000 0.860 62 G HN -0.259 nan 8.290 nan 0.000 0.504 63 P HA 0.532 nan 4.420 nan 0.000 0.272 63 P C 0.351 177.679 177.300 0.047 0.000 1.230 63 P CA 0.860 64.016 63.100 0.092 0.000 0.788 63 P CB 1.389 33.097 31.700 0.014 0.000 0.949 64 G N -0.799 107.968 108.800 -0.056 0.000 2.340 64 G HA2 0.467 4.428 3.960 0.001 0.000 0.300 64 G HA3 0.467 4.428 3.960 0.001 0.000 0.300 64 G C -1.837 172.707 174.900 -0.592 0.000 1.488 64 G CA -0.206 44.636 45.100 -0.431 0.000 0.878 64 G HN 0.470 nan 8.290 nan 0.000 0.618 65 A N 0.158 122.570 122.820 -0.679 0.000 2.276 65 A HA 0.780 5.100 4.320 0.001 0.000 0.300 65 A C -1.177 176.155 177.584 -0.420 0.000 1.235 65 A CA -0.257 51.483 52.037 -0.495 0.000 0.867 65 A CB 0.070 18.655 19.000 -0.692 0.000 1.137 65 A HN 0.871 nan 8.150 nan 0.000 0.527 66 Y N 1.026 121.451 120.300 0.209 0.000 2.361 66 Y HA 0.576 5.126 4.550 0.001 0.000 0.337 66 Y C 0.349 176.315 175.900 0.109 0.000 0.965 66 Y CA -0.566 57.620 58.100 0.143 0.000 1.091 66 Y CB 1.940 40.430 38.460 0.051 0.000 1.182 66 Y HN 0.745 nan 8.280 nan 0.000 0.450 67 R N 4.216 124.818 120.500 0.169 0.000 2.320 67 R HA 0.579 4.919 4.340 0.001 0.000 0.319 67 R C -1.456 174.832 176.300 -0.020 0.000 0.969 67 R CA -0.450 55.614 56.100 -0.060 0.000 0.857 67 R CB 0.471 30.671 30.300 -0.167 0.000 1.160 67 R HN 0.788 nan 8.270 nan 0.000 0.491 68 I N 3.793 124.322 120.570 -0.067 0.000 2.452 68 I HA 0.063 4.233 4.170 0.001 0.000 0.287 68 I C 0.073 176.153 176.117 -0.061 0.000 1.079 68 I CA 0.003 61.263 61.300 -0.066 0.000 1.387 68 I CB 1.341 39.242 38.000 -0.164 0.000 1.404 68 I HN 0.512 nan 8.210 nan 0.000 0.522 69 Q N 5.563 125.362 119.800 -0.003 0.000 2.425 69 Q HA 0.231 4.572 4.340 0.001 0.000 0.254 69 Q C -1.067 174.961 176.000 0.048 0.000 1.032 69 Q CA -0.311 55.497 55.803 0.008 0.000 0.798 69 Q CB 0.838 29.582 28.738 0.009 0.000 1.210 69 Q HN 0.445 nan 8.270 nan 0.000 0.491 70 D N 3.658 124.094 120.400 0.059 0.000 2.634 70 D HA 0.390 5.031 4.640 0.001 0.000 0.318 70 D C 0.705 177.044 176.300 0.065 0.000 1.226 70 D CA 0.732 54.793 54.000 0.102 0.000 0.899 70 D CB -0.059 40.877 40.800 0.226 0.000 1.025 70 D HN 0.725 nan 8.370 nan 0.000 0.501 71 G N 1.331 110.156 108.800 0.042 0.000 2.574 71 G HA2 -0.455 3.506 3.960 0.001 0.000 0.301 71 G HA3 -0.455 3.506 3.960 0.001 0.000 0.301 71 G C 1.100 176.012 174.900 0.020 0.000 1.166 71 G CA 1.090 46.207 45.100 0.029 0.000 0.971 71 G HN 0.712 nan 8.290 nan 0.000 0.542 72 Q N -0.420 119.392 119.800 0.019 0.000 2.331 72 Q HA 0.252 4.592 4.340 0.001 0.000 0.203 72 Q C 1.313 177.316 176.000 0.005 0.000 0.944 72 Q CA 1.878 57.688 55.803 0.010 0.000 0.892 72 Q CB -0.157 28.587 28.738 0.010 0.000 0.983 72 Q HN 0.748 nan 8.270 nan 0.000 0.482 73 D N 0.120 120.530 120.400 0.017 0.000 2.336 73 D HA 0.442 5.082 4.640 0.001 0.000 0.249 73 D C -0.743 175.540 176.300 -0.028 0.000 1.213 73 D CA 0.025 54.029 54.000 0.005 0.000 0.870 73 D CB 0.804 41.636 40.800 0.054 0.000 1.076 73 D HN 0.485 nan 8.370 nan 0.000 0.483 74 I N 3.226 123.758 120.570 -0.063 0.000 2.418 74 I HA 0.329 4.499 4.170 0.001 0.000 0.287 74 I C -0.304 175.729 176.117 -0.139 0.000 1.008 74 I CA -0.753 60.490 61.300 -0.095 0.000 1.104 74 I CB 1.471 39.425 38.000 -0.076 0.000 1.264 74 I HN 0.065 nan 8.210 nan 0.000 0.438 75 I N 5.166 125.622 120.570 -0.190 0.000 2.355 75 I HA 0.326 4.496 4.170 0.001 0.000 0.288 75 I C -0.139 175.875 176.117 -0.171 0.000 0.999 75 I CA 0.009 61.190 61.300 -0.198 0.000 1.163 75 I CB 1.552 39.373 38.000 -0.298 0.000 1.316 75 I HN 0.421 nan 8.210 nan 0.000 0.454 76 S N 7.218 122.836 115.700 -0.136 0.000 2.437 76 S HA 0.772 5.242 4.470 0.001 0.000 0.305 76 S C -0.503 174.197 174.600 0.166 0.000 1.109 76 S CA -0.558 57.537 58.200 -0.176 0.000 1.099 76 S CB 0.880 63.887 63.200 -0.323 0.000 1.004 76 S HN 0.296 nan 8.310 nan 0.000 0.475 77 L N 3.385 124.756 121.223 0.247 0.000 2.410 77 L HA 0.550 4.890 4.340 0.001 0.000 0.270 77 L C -0.545 176.515 176.870 0.317 0.000 0.983 77 L CA -0.454 54.571 54.840 0.310 0.000 0.822 77 L CB 1.551 43.730 42.059 0.200 0.000 1.285 77 L HN 0.429 nan 8.230 nan 0.000 0.409 78 M N 4.817 124.556 119.600 0.232 0.000 2.061 78 M HA 0.444 4.925 4.480 0.001 0.000 0.346 78 M C -0.881 175.474 176.300 0.091 0.000 1.112 78 M CA -0.248 55.027 55.300 -0.042 0.000 1.021 78 M CB 0.829 33.196 32.600 -0.388 0.000 1.530 78 M HN 0.426 nan 8.290 nan 0.000 0.437 79 L N 4.064 125.359 121.223 0.120 0.000 2.276 79 L HA 0.494 4.835 4.340 0.001 0.000 0.286 79 L C 0.741 177.672 176.870 0.102 0.000 1.024 79 L CA -0.533 54.402 54.840 0.159 0.000 0.826 79 L CB 1.092 43.286 42.059 0.225 0.000 1.211 79 L HN 0.688 nan 8.230 nan 0.000 0.422 80 T N -0.732 113.879 114.554 0.094 0.000 2.919 80 T HA 0.493 4.843 4.350 0.001 0.000 0.282 80 T C -2.170 172.527 174.700 -0.005 0.000 1.020 80 T CA -2.034 60.096 62.100 0.051 0.000 0.994 80 T CB 1.999 70.925 68.868 0.096 0.000 1.180 80 T HN 0.163 nan 8.240 nan 0.000 0.566 81 P HA 0.023 nan 4.420 nan 0.000 0.223 81 P C 0.739 177.811 177.300 -0.380 0.000 1.151 81 P CA 1.001 63.922 63.100 -0.298 0.000 0.787 81 P CB -0.007 31.389 31.700 -0.506 0.000 0.788 82 H N -2.084 117.011 119.070 0.041 0.000 2.923 82 H HA 0.549 5.105 4.556 0.001 0.000 0.268 82 H C 0.914 176.254 175.328 0.020 0.000 1.148 82 H CA 0.258 56.320 56.048 0.023 0.000 1.146 82 H CB 0.914 30.679 29.762 0.006 0.000 1.607 82 H HN 0.067 nan 8.280 nan 0.000 0.566 83 G N 0.186 109.060 108.800 0.123 0.000 2.579 83 G HA2 0.375 4.336 3.960 0.001 0.000 0.292 83 G HA3 0.375 4.336 3.960 0.001 0.000 0.292 83 G C -1.867 173.115 174.900 0.137 0.000 1.484 83 G CA -0.355 44.807 45.100 0.105 0.000 0.813 83 G HN 0.090 nan 8.290 nan 0.000 0.515 84 V N -0.399 119.598 119.914 0.138 0.000 2.656 84 V HA 0.901 5.022 4.120 0.001 0.000 0.307 84 V C -0.931 175.277 176.094 0.190 0.000 1.051 84 V CA -0.636 61.777 62.300 0.189 0.000 0.893 84 V CB 1.745 33.722 31.823 0.258 0.000 0.999 84 V HN 0.923 nan 8.190 nan 0.000 0.426 85 E N 4.088 124.432 120.200 0.240 0.000 2.292 85 E HA 0.828 5.179 4.350 0.001 0.000 0.272 85 E C -1.108 175.656 176.600 0.273 0.000 0.881 85 E CA -0.481 56.083 56.400 0.273 0.000 0.754 85 E CB 2.188 32.163 29.700 0.460 0.000 1.201 85 E HN 1.184 nan 8.360 nan 0.000 0.425 86 A N 2.445 125.331 122.820 0.110 0.000 2.606 86 A HA 0.810 5.130 4.320 0.001 0.000 0.293 86 A C -1.049 176.463 177.584 -0.120 0.000 1.082 86 A CA -0.476 51.596 52.037 0.058 0.000 0.685 86 A CB 2.362 21.393 19.000 0.051 0.000 1.284 86 A HN 0.440 nan 8.150 nan 0.000 0.408 87 T N -0.929 113.554 114.554 -0.119 0.000 2.886 87 T HA 0.500 4.850 4.350 0.001 0.000 0.330 87 T C -0.043 174.580 174.700 -0.129 0.000 1.488 87 T CA 0.524 62.511 62.100 -0.189 0.000 1.054 87 T CB 1.712 70.346 68.868 -0.389 0.000 1.348 87 T HN 0.655 nan 8.240 nan 0.000 0.489 88 T N 2.361 116.841 114.554 -0.123 0.000 3.069 88 T HA 0.321 4.672 4.350 0.001 0.000 0.252 88 T C 0.289 174.938 174.700 -0.084 0.000 1.053 88 T CA 0.379 62.418 62.100 -0.101 0.000 0.964 88 T CB 0.060 68.877 68.868 -0.085 0.000 1.005 88 T HN 0.508 nan 8.240 nan 0.000 0.532 89 E N 0.728 120.872 120.200 -0.093 0.000 2.285 89 E HA 0.438 4.789 4.350 0.001 0.000 0.254 89 E C -0.225 176.359 176.600 -0.026 0.000 1.011 89 E CA -1.028 55.333 56.400 -0.065 0.000 0.873 89 E CB 1.014 30.669 29.700 -0.075 0.000 1.229 89 E HN -0.035 nan 8.360 nan 0.000 0.422 90 R N 0.893 121.398 120.500 0.009 0.000 2.570 90 R HA -0.011 4.330 4.340 0.001 0.000 0.277 90 R C -0.672 175.744 176.300 0.192 0.000 1.039 90 R CA 0.396 56.538 56.100 0.070 0.000 1.065 90 R CB 0.275 30.607 30.300 0.053 0.000 0.964 90 R HN 0.502 nan 8.270 nan 0.000 0.428 91 W N 3.156 124.470 121.300 0.023 0.000 2.036 91 W HA 0.239 4.900 4.660 0.001 0.000 0.294 91 W C -0.252 176.386 176.519 0.199 0.000 0.948 91 W CA -0.721 56.704 57.345 0.134 0.000 1.774 91 W CB 0.462 30.058 29.460 0.226 0.000 1.950 91 W HN 0.553 nan 8.180 nan 0.000 0.384 92 E N 0.082 120.425 120.200 0.239 0.000 2.474 92 E HA -0.066 4.285 4.350 0.001 0.000 0.194 92 E C 1.961 178.504 176.600 -0.095 0.000 1.041 92 E CA 0.507 56.958 56.400 0.085 0.000 0.874 92 E CB 0.087 29.817 29.700 0.049 0.000 0.914 92 E HN 0.680 nan 8.360 nan 0.000 0.498 93 E N -0.781 119.246 120.200 -0.289 0.000 2.268 93 E HA -0.144 4.207 4.350 0.001 0.000 0.195 93 E C 0.008 176.180 176.600 -0.714 0.000 0.995 93 E CA 0.513 56.536 56.400 -0.628 0.000 0.836 93 E CB -0.110 29.019 29.700 -0.953 0.000 0.763 93 E HN 0.137 nan 8.360 nan 0.000 0.491 94 W N 1.377 122.518 121.300 -0.265 0.000 2.706 94 W HA 0.457 5.117 4.660 0.001 0.000 0.346 94 W C 0.057 176.260 176.519 -0.526 0.000 1.071 94 W CA -1.370 55.675 57.345 -0.501 0.000 1.206 94 W CB 1.063 29.980 29.460 -0.905 0.000 1.413 94 W HN -0.377 nan 8.180 nan 0.000 0.542 95 K N 1.295 121.502 120.400 -0.321 0.000 2.154 95 K HA 0.550 4.871 4.320 0.001 0.000 0.264 95 K C -1.187 174.966 176.600 -0.745 0.000 1.008 95 K CA -0.370 55.723 56.287 -0.323 0.000 0.937 95 K CB 0.711 33.073 32.500 -0.229 0.000 1.002 95 K HN 0.258 nan 8.250 nan 0.000 0.469 96 F N 0.053 119.940 119.950 -0.106 0.000 2.599 96 F HA 0.172 4.699 4.527 0.001 0.000 0.311 96 F C 0.185 175.921 175.800 -0.107 0.000 1.076 96 F CA -0.999 56.921 58.000 -0.133 0.000 0.937 96 F CB 1.559 40.512 39.000 -0.079 0.000 1.282 96 F HN 0.443 nan 8.300 nan 0.000 0.460 97 E N 1.248 121.472 120.200 0.040 0.000 2.166 97 E HA 0.304 4.655 4.350 0.001 0.000 0.279 97 E C 0.187 176.858 176.600 0.118 0.000 1.095 97 E CA -0.338 56.088 56.400 0.042 0.000 0.888 97 E CB 0.671 30.360 29.700 -0.018 0.000 1.041 97 E HN 0.827 nan 8.360 nan 0.000 0.414 98 G N 3.889 112.746 108.800 0.095 0.000 2.327 98 G HA2 0.182 4.143 3.960 0.001 0.000 0.278 98 G HA3 0.182 4.143 3.960 0.001 0.000 0.278 98 G C -0.170 174.774 174.900 0.074 0.000 1.145 98 G CA -0.422 44.723 45.100 0.076 0.000 1.097 98 G HN 0.388 nan 8.290 nan 0.000 0.430 99 V N 2.829 122.788 119.914 0.076 0.000 2.427 99 V HA 0.333 4.454 4.120 0.001 0.000 0.286 99 V C 0.626 176.743 176.094 0.040 0.000 1.034 99 V CA -0.579 61.759 62.300 0.064 0.000 0.893 99 V CB 1.590 33.456 31.823 0.072 0.000 0.982 99 V HN 0.709 nan 8.190 nan 0.000 0.452 100 S N 2.987 118.708 115.700 0.034 0.000 2.632 100 S HA 0.543 5.014 4.470 0.001 0.000 0.271 100 S C -0.220 174.402 174.600 0.038 0.000 1.260 100 S CA -0.443 57.779 58.200 0.038 0.000 1.010 100 S CB 1.665 64.889 63.200 0.041 0.000 0.965 100 S HN 0.476 nan 8.310 nan 0.000 0.534 101 V N 2.524 122.474 119.914 0.061 0.000 2.435 101 V HA 0.430 4.551 4.120 0.001 0.000 0.290 101 V C -0.119 176.015 176.094 0.065 0.000 1.030 101 V CA -0.414 61.931 62.300 0.075 0.000 0.881 101 V CB 1.714 33.603 31.823 0.110 0.000 0.983 101 V HN 0.932 nan 8.190 nan 0.000 0.445 102 T N 7.382 121.988 114.554 0.086 0.000 2.833 102 T HA 0.392 4.742 4.350 0.001 0.000 0.297 102 T C -2.659 172.087 174.700 0.077 0.000 1.015 102 T CA -1.140 61.014 62.100 0.091 0.000 0.963 102 T CB 1.603 70.553 68.868 0.137 0.000 0.955 102 T HN 0.462 nan 8.240 nan 0.000 0.449 103 P HA 0.253 nan 4.420 nan 0.000 0.269 103 P C -0.815 176.482 177.300 -0.004 0.000 1.209 103 P CA -0.263 62.832 63.100 -0.009 0.000 0.776 103 P CB 0.651 32.336 31.700 -0.026 0.000 0.876 104 M N 1.274 120.858 119.600 -0.026 0.000 2.327 104 M HA 0.472 4.952 4.480 0.001 0.000 0.298 104 M C -0.337 175.930 176.300 -0.055 0.000 1.065 104 M CA -0.875 54.403 55.300 -0.037 0.000 0.916 104 M CB 2.668 35.242 32.600 -0.042 0.000 1.630 104 M HN 0.271 nan 8.290 nan 0.000 0.442 105 A N 2.507 125.296 122.820 -0.050 0.000 2.347 105 A HA 0.660 4.980 4.320 0.001 0.000 0.287 105 A C 0.175 177.724 177.584 -0.058 0.000 1.199 105 A CA -0.140 51.865 52.037 -0.053 0.000 0.851 105 A CB -0.078 18.896 19.000 -0.042 0.000 1.118 105 A HN 0.858 nan 8.150 nan 0.000 0.525 106 T N 0.617 115.131 114.554 -0.067 0.000 2.716 106 T HA 0.759 5.109 4.350 0.001 0.000 0.286 106 T C -0.415 174.247 174.700 -0.064 0.000 1.052 106 T CA -0.897 61.162 62.100 -0.069 0.000 1.024 106 T CB 1.235 70.052 68.868 -0.085 0.000 1.349 106 T HN 0.631 nan 8.240 nan 0.000 0.525 107 R N 0.144 120.608 120.500 -0.059 0.000 2.599 107 R HA 0.753 5.093 4.340 0.001 0.000 0.295 107 R C -1.079 175.186 176.300 -0.059 0.000 0.963 107 R CA -0.773 55.296 56.100 -0.052 0.000 0.883 107 R CB 2.121 32.400 30.300 -0.036 0.000 1.171 107 R HN 0.773 nan 8.270 nan 0.000 0.450 108 V N -0.977 118.900 119.914 -0.060 0.000 3.147 108 V HA 0.395 4.515 4.120 0.001 0.000 0.306 108 V C -0.703 175.379 176.094 -0.020 0.000 1.209 108 V CA -1.275 60.985 62.300 -0.065 0.000 1.023 108 V CB 2.117 33.861 31.823 -0.131 0.000 1.059 108 V HN 0.646 nan 8.190 nan 0.000 0.435 109 Q N 1.740 121.536 119.800 -0.007 0.000 2.262 109 Q HA 0.272 4.612 4.340 0.001 0.000 0.272 109 Q C -1.736 174.334 176.000 0.116 0.000 1.076 109 Q CA 0.282 56.107 55.803 0.037 0.000 0.905 109 Q CB 0.664 29.415 28.738 0.021 0.000 1.182 109 Q HN 0.745 nan 8.270 nan 0.000 0.390 110 Y N 4.031 124.307 120.300 -0.039 0.000 2.338 110 Y HA 0.128 4.678 4.550 0.001 0.000 0.333 110 Y C -0.353 175.539 175.900 -0.013 0.000 0.968 110 Y CA -1.460 56.624 58.100 -0.028 0.000 1.123 110 Y CB 0.889 39.332 38.460 -0.028 0.000 1.165 110 Y HN 0.692 nan 8.280 nan 0.000 0.452 111 N N 3.686 122.219 118.700 -0.278 0.000 2.725 111 N HA -0.197 4.543 4.740 0.001 0.000 0.251 111 N C 0.900 176.354 175.510 -0.094 0.000 1.031 111 N CA 1.412 54.319 53.050 -0.237 0.000 0.720 111 N CB -1.311 36.978 38.487 -0.330 0.000 0.930 111 N HN 1.295 nan 8.380 nan 0.000 0.543 112 G N -2.324 106.453 108.800 -0.038 0.000 2.203 112 G HA2 -0.267 3.694 3.960 0.001 0.000 0.263 112 G HA3 -0.267 3.694 3.960 0.001 0.000 0.263 112 G C -0.024 174.874 174.900 -0.004 0.000 1.012 112 G CA 0.587 45.679 45.100 -0.013 0.000 0.749 112 G HN 0.732 nan 8.290 nan 0.000 0.512 113 V N -0.167 119.752 119.914 0.009 0.000 2.925 113 V HA 0.659 4.780 4.120 0.001 0.000 0.311 113 V C 0.331 176.447 176.094 0.038 0.000 1.104 113 V CA -1.412 60.898 62.300 0.018 0.000 0.954 113 V CB 2.000 33.830 31.823 0.011 0.000 1.022 113 V HN 0.192 nan 8.190 nan 0.000 0.427 114 M N 3.777 123.391 119.600 0.023 0.000 2.143 114 M HA 0.496 4.977 4.480 0.001 0.000 0.348 114 M C -0.674 175.637 176.300 0.018 0.000 1.375 114 M CA 0.131 55.441 55.300 0.016 0.000 1.124 114 M CB 0.696 33.298 32.600 0.004 0.000 1.669 114 M HN 0.523 nan 8.290 nan 0.000 0.469 115 V N 2.417 122.341 119.914 0.017 0.000 2.876 115 V HA 0.374 4.495 4.120 0.001 0.000 0.312 115 V C -0.121 175.959 176.094 -0.023 0.000 1.085 115 V CA -1.248 61.057 62.300 0.009 0.000 0.945 115 V CB 2.577 34.423 31.823 0.038 0.000 1.017 115 V HN 0.642 nan 8.190 nan 0.000 0.428 116 D N 2.711 123.095 120.400 -0.026 0.000 2.390 116 D HA 0.534 5.174 4.640 0.001 0.000 0.249 116 D C -0.055 176.208 176.300 -0.061 0.000 1.144 116 D CA 0.544 54.519 54.000 -0.041 0.000 0.880 116 D CB 1.814 42.595 40.800 -0.032 0.000 1.182 116 D HN 0.844 nan 8.370 nan 0.000 0.451 117 A N 2.563 125.335 122.820 -0.080 0.000 2.574 117 A HA 0.323 4.644 4.320 0.001 0.000 0.297 117 A C -0.602 176.916 177.584 -0.110 0.000 1.062 117 A CA -0.747 51.223 52.037 -0.112 0.000 0.686 117 A CB 1.880 20.786 19.000 -0.156 0.000 1.285 117 A HN 0.505 nan 8.150 nan 0.000 0.403 118 E N 1.637 121.766 120.200 -0.118 0.000 2.229 118 E HA 0.473 4.823 4.350 0.001 0.000 0.283 118 E C -0.903 175.607 176.600 -0.149 0.000 1.030 118 E CA -0.313 56.018 56.400 -0.116 0.000 0.836 118 E CB 0.534 30.171 29.700 -0.106 0.000 1.068 118 E HN 0.490 nan 8.360 nan 0.000 0.401 119 I N 3.809 124.298 120.570 -0.136 0.000 2.530 119 I HA 0.290 4.460 4.170 0.001 0.000 0.297 119 I C -0.149 175.893 176.117 -0.126 0.000 1.011 119 I CA -0.896 60.314 61.300 -0.151 0.000 1.107 119 I CB 1.703 39.623 38.000 -0.133 0.000 1.285 119 I HN 0.374 nan 8.210 nan 0.000 0.436 120 K N 5.331 125.616 120.400 -0.191 0.000 2.281 120 K HA 0.303 4.624 4.320 0.001 0.000 0.272 120 K C -1.058 175.555 176.600 0.023 0.000 1.048 120 K CA -0.675 55.522 56.287 -0.151 0.000 0.898 120 K CB 1.448 33.692 32.500 -0.427 0.000 1.128 120 K HN 0.398 nan 8.250 nan 0.000 0.460 121 Y N 2.573 122.856 120.300 -0.027 0.000 2.336 121 Y HA 0.161 4.711 4.550 0.001 0.000 0.335 121 Y C -0.671 175.260 175.900 0.052 0.000 1.046 121 Y CA -0.635 57.475 58.100 0.017 0.000 1.198 121 Y CB 0.749 39.212 38.460 0.006 0.000 1.182 121 Y HN 0.590 nan 8.280 nan 0.000 0.502 122 C N 6.827 125.743 119.300 -0.639 0.000 2.397 122 C HA 0.440 4.901 4.460 0.001 0.000 0.325 122 C C -0.644 173.984 174.990 -0.604 0.000 1.201 122 C CA -1.470 57.296 59.018 -0.420 0.000 1.377 122 C CB 0.507 28.171 27.740 -0.128 0.000 2.038 122 C HN 0.853 nan 8.230 nan 0.000 0.457 123 K N 2.034 122.182 120.400 -0.421 0.000 2.339 123 K HA 0.635 4.956 4.320 0.001 0.000 0.264 123 K C 0.126 176.678 176.600 -0.080 0.000 0.986 123 K CA 0.048 56.182 56.287 -0.255 0.000 0.866 123 K CB 0.973 33.413 32.500 -0.099 0.000 1.103 123 K HN 0.955 nan 8.250 nan 0.000 0.441 124 G N 3.033 111.798 108.800 -0.059 0.000 2.389 124 G HA2 0.316 4.276 3.960 0.001 0.000 0.328 124 G HA3 0.316 4.276 3.960 0.001 0.000 0.328 124 G C 0.328 175.316 174.900 0.146 0.000 1.133 124 G CA -0.644 44.519 45.100 0.104 0.000 0.891 124 G HN 0.574 nan 8.290 nan 0.000 0.485 125 M N 0.936 120.648 119.600 0.187 0.000 2.414 125 M HA 0.206 4.686 4.480 0.001 0.000 0.251 125 M C 1.680 178.064 176.300 0.141 0.000 1.116 125 M CA 0.494 55.870 55.300 0.127 0.000 1.056 125 M CB -0.005 32.643 32.600 0.080 0.000 1.388 125 M HN 1.140 nan 8.290 nan 0.000 0.487 126 G N 2.475 111.405 108.800 0.216 0.000 2.225 126 G HA2 -0.223 3.737 3.960 0.001 0.000 0.264 126 G HA3 -0.223 3.737 3.960 0.001 0.000 0.264 126 G C 0.650 175.537 174.900 -0.021 0.000 1.060 126 G CA 0.583 45.750 45.100 0.112 0.000 0.833 126 G HN 0.645 nan 8.290 nan 0.000 0.498 127 I N -3.217 117.325 120.570 -0.046 0.000 3.860 127 I HA 0.505 4.675 4.170 0.001 0.000 0.319 127 I C 0.252 176.309 176.117 -0.099 0.000 1.279 127 I CA -0.308 60.961 61.300 -0.052 0.000 1.220 127 I CB 0.567 38.557 38.000 -0.017 0.000 1.027 127 I HN -0.036 nan 8.210 nan 0.000 0.428 128 V N 2.664 122.469 119.914 -0.181 0.000 2.378 128 V HA 0.317 4.437 4.120 0.001 0.000 0.288 128 V C -0.054 175.864 176.094 -0.294 0.000 1.016 128 V CA -0.500 61.667 62.300 -0.221 0.000 0.840 128 V CB 1.311 32.990 31.823 -0.240 0.000 0.994 128 V HN 0.305 nan 8.190 nan 0.000 0.431 129 Q N 5.197 124.858 119.800 -0.232 0.000 2.421 129 Q HA 0.247 4.587 4.340 0.001 0.000 0.255 129 Q C -2.345 173.450 176.000 -0.343 0.000 1.013 129 Q CA -1.406 54.259 55.803 -0.231 0.000 0.895 129 Q CB 0.535 29.184 28.738 -0.148 0.000 1.271 129 Q HN 0.471 nan 8.270 nan 0.000 0.460 130 P HA -0.066 nan 4.420 nan 0.000 0.271 130 P C -1.289 175.677 177.300 -0.556 0.000 1.218 130 P CA 0.148 62.901 63.100 -0.577 0.000 0.780 130 P CB 0.213 31.689 31.700 -0.373 0.000 0.901 131 Y N -1.343 118.474 120.300 -0.806 0.000 3.389 131 Y HA -0.204 4.347 4.550 0.001 0.000 0.213 131 Y C 0.237 175.845 175.900 -0.487 0.000 1.272 131 Y CA -0.148 57.278 58.100 -1.123 0.000 1.444 131 Y CB -1.988 35.843 38.460 -1.048 0.000 1.445 131 Y HN 0.282 nan 8.280 nan 0.000 0.583 132 M N 0.581 120.052 119.600 -0.215 0.000 2.157 132 M HA 0.294 4.775 4.480 0.001 0.000 0.354 132 M C 0.716 177.112 176.300 0.161 0.000 1.170 132 M CA -0.824 54.467 55.300 -0.016 0.000 1.060 132 M CB 1.064 33.595 32.600 -0.115 0.000 1.615 132 M HN 0.181 nan 8.290 nan 0.000 0.460 133 R N 1.741 122.358 120.500 0.195 0.000 2.583 133 R HA -0.074 4.267 4.340 0.001 0.000 0.274 133 R C 0.308 176.553 176.300 -0.092 0.000 0.998 133 R CA 0.160 56.289 56.100 0.048 0.000 1.081 133 R CB 0.175 30.465 30.300 -0.017 0.000 0.940 133 R HN 0.462 nan 8.270 nan 0.000 0.413 134 N N 3.012 121.614 118.700 -0.164 0.000 3.245 134 N HA -0.005 4.736 4.740 0.001 0.000 0.296 134 N C -1.560 173.782 175.510 -0.281 0.000 1.254 134 N CA -0.063 52.861 53.050 -0.211 0.000 1.190 134 N CB -0.055 38.337 38.487 -0.159 0.000 1.460 134 N HN 0.522 nan 8.380 nan 0.000 0.538 135 D N -0.974 119.224 120.400 -0.337 0.000 2.665 135 D HA 0.208 4.848 4.640 0.001 0.000 0.287 135 D C -1.290 174.756 176.300 -0.424 0.000 1.266 135 D CA -0.525 53.243 54.000 -0.388 0.000 0.830 135 D CB 0.181 40.875 40.800 -0.176 0.000 1.356 135 D HN -0.105 nan 8.370 nan 0.000 0.437 136 F N 0.603 120.549 119.950 -0.008 0.000 2.458 136 F HA 0.333 4.860 4.527 0.001 0.000 0.336 136 F C 0.528 176.326 175.800 -0.003 0.000 1.114 136 F CA -0.687 57.310 58.000 -0.005 0.000 0.987 136 F CB 1.233 40.231 39.000 -0.003 0.000 1.130 136 F HN -0.008 nan 8.300 nan 0.000 0.458 137 D N 1.633 122.150 120.400 0.196 0.000 2.378 137 D HA 0.127 4.768 4.640 0.001 0.000 0.238 137 D C 1.342 177.707 176.300 0.109 0.000 1.180 137 D CA 0.007 54.076 54.000 0.115 0.000 0.895 137 D CB 0.702 41.548 40.800 0.077 0.000 1.192 137 D HN 0.505 nan 8.370 nan 0.000 0.438 138 R N 0.912 121.449 120.500 0.062 0.000 2.127 138 R HA -0.157 4.183 4.340 0.001 0.000 0.238 138 R C 1.509 177.811 176.300 0.005 0.000 1.134 138 R CA 1.114 57.233 56.100 0.032 0.000 0.975 138 R CB -0.175 30.136 30.300 0.018 0.000 0.865 138 R HN 0.479 nan 8.270 nan 0.000 0.447 139 N N 0.826 119.532 118.700 0.011 0.000 2.494 139 N HA -0.150 4.591 4.740 0.001 0.000 0.182 139 N C 0.592 176.089 175.510 -0.020 0.000 1.076 139 N CA 1.088 54.135 53.050 -0.006 0.000 0.908 139 N CB 0.056 38.544 38.487 0.001 0.000 0.967 139 N HN 0.387 nan 8.380 nan 0.000 0.449 140 E N -0.488 119.708 120.200 -0.007 0.000 2.476 140 E HA 0.185 4.535 4.350 0.001 0.000 0.199 140 E C 0.102 176.538 176.600 -0.273 0.000 1.021 140 E CA -0.254 56.128 56.400 -0.031 0.000 0.907 140 E CB 0.236 30.024 29.700 0.146 0.000 0.974 140 E HN 0.350 nan 8.360 nan 0.000 0.489 141 M N 3.100 122.526 119.600 -0.291 0.000 2.239 141 M HA 0.126 4.606 4.480 0.001 0.000 0.348 141 M C -2.090 173.961 176.300 -0.415 0.000 1.239 141 M CA -1.587 53.393 55.300 -0.533 0.000 1.114 141 M CB 0.109 32.565 32.600 -0.241 0.000 1.641 141 M HN -0.179 nan 8.290 nan 0.000 0.453 142 P HA 0.018 nan 4.420 nan 0.000 0.269 142 P C -1.195 176.006 177.300 -0.164 0.000 1.209 142 P CA 0.035 62.974 63.100 -0.269 0.000 0.776 142 P CB 0.441 31.996 31.700 -0.242 0.000 0.876 143 D N 3.033 123.368 120.400 -0.108 0.000 2.352 143 D HA 0.219 4.860 4.640 0.001 0.000 0.245 143 D C -0.022 176.246 176.300 -0.054 0.000 1.224 143 D CA 0.132 54.090 54.000 -0.070 0.000 0.879 143 D CB 0.730 41.498 40.800 -0.053 0.000 1.057 143 D HN 0.249 nan 8.370 nan 0.000 0.491 144 L N 3.981 125.177 121.223 -0.045 0.000 2.333 144 L HA 0.349 4.690 4.340 0.001 0.000 0.280 144 L C -2.269 174.590 176.870 -0.017 0.000 1.004 144 L CA -2.062 52.761 54.840 -0.029 0.000 0.820 144 L CB 1.709 43.754 42.059 -0.024 0.000 1.247 144 L HN -0.015 nan 8.230 nan 0.000 0.416 145 P HA 0.047 nan 4.420 nan 0.000 0.265 145 P C 0.897 178.195 177.300 -0.004 0.000 1.187 145 P CA 0.467 63.562 63.100 -0.008 0.000 0.766 145 P CB 0.691 32.388 31.700 -0.006 0.000 0.820 146 G N 1.379 110.178 108.800 -0.002 0.000 2.200 146 G HA2 -0.242 3.718 3.960 0.001 0.000 0.268 146 G HA3 -0.242 3.718 3.960 0.001 0.000 0.268 146 G C 0.060 174.962 174.900 0.003 0.000 0.986 146 G CA 0.184 45.285 45.100 0.001 0.000 0.677 146 G HN 0.527 nan 8.290 nan 0.000 0.532 147 V N 0.993 120.907 119.914 0.001 0.000 2.311 147 V HA 0.643 4.763 4.120 0.001 0.000 0.275 147 V C 0.398 176.493 176.094 0.002 0.000 1.022 147 V CA -0.590 61.712 62.300 0.004 0.000 0.830 147 V CB 1.310 33.135 31.823 0.002 0.000 1.012 147 V HN 0.285 nan 8.190 nan 0.000 0.452 148 M N 4.560 124.165 119.600 0.008 0.000 2.368 148 M HA 0.531 5.011 4.480 0.001 0.000 0.311 148 M C 0.362 176.670 176.300 0.014 0.000 1.168 148 M CA -0.289 55.016 55.300 0.008 0.000 1.044 148 M CB 0.768 33.374 32.600 0.011 0.000 1.506 148 M HN 0.374 nan 8.290 nan 0.000 0.475 149 R N 0.592 121.098 120.500 0.011 0.000 2.490 149 R HA 0.317 4.657 4.340 0.001 0.000 0.280 149 R C -0.303 176.015 176.300 0.029 0.000 1.077 149 R CA -0.210 55.900 56.100 0.017 0.000 1.065 149 R CB 0.587 30.891 30.300 0.006 0.000 1.003 149 R HN 0.675 nan 8.270 nan 0.000 0.470 150 S N 0.753 116.481 115.700 0.046 0.000 2.617 150 S HA 0.174 4.645 4.470 0.001 0.000 0.283 150 S C 0.996 175.612 174.600 0.026 0.000 1.189 150 S CA -0.684 57.559 58.200 0.072 0.000 1.036 150 S CB 0.680 63.957 63.200 0.128 0.000 1.014 150 S HN 0.437 nan 8.310 nan 0.000 0.522 151 N N 1.213 119.894 118.700 -0.032 0.000 2.457 151 N HA 0.028 4.768 4.740 0.001 0.000 0.180 151 N C -0.445 174.916 175.510 -0.248 0.000 1.050 151 N CA 0.744 53.684 53.050 -0.184 0.000 0.906 151 N CB -0.103 38.188 38.487 -0.326 0.000 0.968 151 N HN 0.559 nan 8.380 nan 0.000 0.445 152 Y N 0.994 121.298 120.300 0.007 0.000 2.374 152 Y HA 0.177 4.727 4.550 0.001 0.000 0.322 152 Y C 0.987 176.893 175.900 0.009 0.000 1.275 152 Y CA -0.753 57.351 58.100 0.006 0.000 1.307 152 Y CB 0.569 39.032 38.460 0.005 0.000 1.282 152 Y HN -0.174 nan 8.280 nan 0.000 0.509 153 D N 0.026 120.537 120.400 0.185 0.000 2.377 153 D HA 0.155 4.795 4.640 0.001 0.000 0.245 153 D C 1.271 177.627 176.300 0.094 0.000 1.196 153 D CA 0.434 54.497 54.000 0.104 0.000 0.962 153 D CB 0.992 41.836 40.800 0.074 0.000 1.127 153 D HN 0.577 nan 8.370 nan 0.000 0.471 154 I N 1.723 122.325 120.570 0.053 0.000 2.099 154 I HA -0.269 3.902 4.170 0.001 0.000 0.239 154 I C 2.632 178.757 176.117 0.012 0.000 1.066 154 I CA 3.165 64.481 61.300 0.027 0.000 1.324 154 I CB -1.732 36.270 38.000 0.003 0.000 1.037 154 I HN 0.584 nan 8.210 nan 0.000 0.401 155 R N 0.394 120.897 120.500 0.005 0.000 2.103 155 R HA -0.245 4.096 4.340 0.001 0.000 0.242 155 R C 2.109 178.414 176.300 0.009 0.000 1.142 155 R CA 1.939 58.037 56.100 -0.003 0.000 0.960 155 R CB -1.789 28.505 30.300 -0.010 0.000 0.858 155 R HN 0.866 nan 8.270 nan 0.000 0.439 156 E N -0.211 120.015 120.200 0.043 0.000 2.208 156 E HA -0.046 4.304 4.350 0.001 0.000 0.193 156 E C 2.038 178.635 176.600 -0.004 0.000 0.988 156 E CA 0.882 57.324 56.400 0.070 0.000 0.828 156 E CB -0.011 29.797 29.700 0.181 0.000 0.763 156 E HN 0.363 nan 8.360 nan 0.000 0.478 157 L N 1.297 122.507 121.223 -0.021 0.000 2.109 157 L HA -0.057 4.284 4.340 0.001 0.000 0.207 157 L C 0.504 177.301 176.870 -0.122 0.000 1.086 157 L CA 1.220 55.979 54.840 -0.135 0.000 0.760 157 L CB -0.026 42.002 42.059 -0.052 0.000 0.910 157 L HN -0.145 nan 8.230 nan 0.000 0.437 158 R N 1.410 121.872 120.500 -0.065 0.000 2.351 158 R HA 0.116 4.457 4.340 0.001 0.000 0.318 158 R C -0.002 176.263 176.300 -0.058 0.000 1.055 158 R CA 0.556 56.624 56.100 -0.054 0.000 0.968 158 R CB -0.198 30.081 30.300 -0.034 0.000 0.974 158 R HN 0.501 nan 8.270 nan 0.000 0.439 159 Q N 0.767 120.528 119.800 -0.066 0.000 2.027 159 Q HA 0.188 4.528 4.340 0.001 0.000 0.230 159 Q C -0.498 175.471 176.000 -0.051 0.000 0.830 159 Q CA -0.013 55.752 55.803 -0.064 0.000 0.979 159 Q CB 0.554 29.230 28.738 -0.103 0.000 1.289 159 Q HN 0.582 nan 8.270 nan 0.000 0.394 160 K N 0.000 120.376 120.400 -0.040 0.000 2.780 160 K HA 0.000 4.320 4.320 0.001 0.000 0.191 160 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 160 K CB 0.000 nan 32.500 nan 0.000 1.064 160 K HN 0.000 nan 8.250 nan 0.000 0.543