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 3c84_1_A DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.345 176.300 0.074 0.000 2.045 -2 D CA 0.000 54.072 54.000 0.119 0.000 0.868 -2 D CB 0.000 40.844 40.800 0.074 0.000 0.688 -1 K N 0.555 120.968 120.400 0.021 0.000 2.097 -1 K HA 0.040 4.360 4.320 0.001 0.000 0.205 -1 K C 1.942 178.535 176.600 -0.012 0.000 1.050 -1 K CA 0.731 57.024 56.287 0.010 0.000 0.938 -1 K CB 0.106 32.605 32.500 -0.001 0.000 0.718 -1 K HN 0.020 nan 8.250 nan 0.000 0.442 0 L N 0.552 121.737 121.223 -0.064 0.000 2.083 0 L HA -0.178 4.163 4.340 0.001 0.000 0.209 0 L C 1.848 178.655 176.870 -0.104 0.000 1.083 0 L CA 1.804 56.576 54.840 -0.112 0.000 0.752 0 L CB -0.246 41.700 42.059 -0.188 0.000 0.899 0 L HN 0.237 nan 8.230 nan 0.000 0.433 1 H N -1.822 117.243 119.070 -0.008 0.000 2.389 1 H HA -0.114 4.443 4.556 0.001 0.000 0.299 1 H C 2.436 177.759 175.328 -0.008 0.000 1.081 1 H CA 1.332 57.374 56.048 -0.009 0.000 1.345 1 H CB 0.032 29.790 29.762 -0.008 0.000 1.393 1 H HN 0.519 nan 8.280 nan 0.000 0.520 2 S N 0.534 116.302 115.700 0.113 0.000 2.383 2 S HA -0.210 4.261 4.470 0.001 0.000 0.227 2 S C 1.939 176.557 174.600 0.030 0.000 1.026 2 S CA 1.135 59.374 58.200 0.066 0.000 0.981 2 S CB -0.132 63.100 63.200 0.053 0.000 0.818 2 S HN 0.469 nan 8.310 nan 0.000 0.472 3 Q N 1.103 120.911 119.800 0.013 0.000 2.119 3 Q HA 0.111 4.451 4.340 0.001 0.000 0.201 3 Q C 2.621 178.608 176.000 -0.021 0.000 0.972 3 Q CA 1.349 57.144 55.803 -0.013 0.000 0.847 3 Q CB -0.513 28.214 28.738 -0.019 0.000 0.903 3 Q HN 0.775 nan 8.270 nan 0.000 0.433 4 A N 1.404 124.224 122.820 0.000 0.000 1.898 4 A HA -0.200 4.121 4.320 0.001 0.000 0.216 4 A C 1.789 179.375 177.584 0.003 0.000 1.181 4 A CA 1.384 53.423 52.037 0.004 0.000 0.620 4 A CB -0.469 18.552 19.000 0.035 0.000 0.819 4 A HN 0.280 nan 8.150 nan 0.000 0.442 5 N N -0.144 118.571 118.700 0.025 0.000 2.104 5 N HA -0.155 4.586 4.740 0.001 0.000 0.190 5 N C 1.618 177.109 175.510 -0.032 0.000 1.024 5 N CA 1.579 54.650 53.050 0.036 0.000 0.853 5 N CB -0.511 38.012 38.487 0.060 0.000 1.008 5 N HN 0.408 nan 8.380 nan 0.000 0.424 6 L N 1.137 122.306 121.223 -0.089 0.000 2.005 6 L HA 0.041 4.381 4.340 0.001 0.000 0.207 6 L C 2.180 178.878 176.870 -0.288 0.000 1.072 6 L CA 1.433 56.140 54.840 -0.223 0.000 0.744 6 L CB -0.724 41.236 42.059 -0.165 0.000 0.895 6 L HN 0.103 nan 8.230 nan 0.000 0.433 7 M N -1.040 118.455 119.600 -0.174 0.000 2.213 7 M HA -0.218 4.263 4.480 0.001 0.000 0.263 7 M C 2.381 178.583 176.300 -0.163 0.000 1.062 7 M CA 1.643 56.848 55.300 -0.159 0.000 1.105 7 M CB -0.309 32.238 32.600 -0.087 0.000 1.385 7 M HN 0.263 nan 8.290 nan 0.000 0.417 8 R N 0.705 121.133 120.500 -0.119 0.000 2.066 8 R HA -0.168 4.173 4.340 0.001 0.000 0.232 8 R C 2.129 178.344 176.300 -0.141 0.000 1.131 8 R CA 1.335 57.394 56.100 -0.068 0.000 0.955 8 R CB -0.380 29.934 30.300 0.023 0.000 0.851 8 R HN 0.274 nan 8.270 nan 0.000 0.432 9 L N 1.588 122.641 121.223 -0.283 0.000 2.012 9 L HA -0.179 4.161 4.340 0.001 0.000 0.210 9 L C 1.749 178.141 176.870 -0.796 0.000 1.073 9 L CA 1.969 56.362 54.840 -0.746 0.000 0.748 9 L CB -0.376 40.986 42.059 -1.162 0.000 0.891 9 L HN 0.116 nan 8.230 nan 0.000 0.431 10 K N -1.094 118.837 120.400 -0.782 0.000 2.097 10 K HA -0.129 4.191 4.320 0.001 0.000 0.206 10 K C 2.342 178.624 176.600 -0.529 0.000 1.049 10 K CA 1.355 57.141 56.287 -0.836 0.000 0.933 10 K CB -0.320 31.840 32.500 -0.567 0.000 0.717 10 K HN 0.393 nan 8.250 nan 0.000 0.442 11 S N 1.152 116.675 115.700 -0.294 0.000 2.368 11 S HA -0.146 4.325 4.470 0.001 0.000 0.224 11 S C 1.367 175.883 174.600 -0.140 0.000 1.029 11 S CA 1.417 59.533 58.200 -0.141 0.000 0.988 11 S CB -0.187 62.965 63.200 -0.081 0.000 0.838 11 S HN 0.188 nan 8.310 nan 0.000 0.462 12 D N 1.266 121.559 120.400 -0.178 0.000 2.117 12 D HA -0.048 4.592 4.640 0.001 0.000 0.197 12 D C 1.905 178.112 176.300 -0.155 0.000 0.987 12 D CA 0.966 54.896 54.000 -0.117 0.000 0.829 12 D CB -0.321 40.446 40.800 -0.055 0.000 0.961 12 D HN 0.384 nan 8.370 nan 0.000 0.460 13 L N -1.041 119.973 121.223 -0.349 0.000 2.049 13 L HA -0.034 4.307 4.340 0.001 0.000 0.203 13 L C 2.201 178.989 176.870 -0.137 0.000 1.074 13 L CA 0.954 55.584 54.840 -0.350 0.000 0.749 13 L CB -0.313 41.335 42.059 -0.686 0.000 0.907 13 L HN 0.027 nan 8.230 nan 0.000 0.439 14 F N -1.120 118.827 119.950 -0.005 0.000 2.437 14 F HA 0.069 4.597 4.527 0.001 0.000 0.288 14 F C 2.107 177.919 175.800 0.019 0.000 1.085 14 F CA 0.198 58.213 58.000 0.024 0.000 1.430 14 F CB -0.147 38.864 39.000 0.018 0.000 1.120 14 F HN 0.001 nan 8.300 nan 0.000 0.556 15 N N 0.491 119.286 118.700 0.158 0.000 2.290 15 N HA -0.075 4.665 4.740 0.001 0.000 0.179 15 N C 1.405 176.955 175.510 0.066 0.000 1.016 15 N CA 0.436 53.545 53.050 0.098 0.000 0.871 15 N CB -0.032 38.489 38.487 0.057 0.000 0.987 15 N HN 0.170 nan 8.380 nan 0.000 0.431 16 R N 0.021 120.548 120.500 0.045 0.000 2.586 16 R HA 0.331 4.672 4.340 0.001 0.000 0.306 16 R C -0.959 175.373 176.300 0.054 0.000 1.079 16 R CA -0.124 56.000 56.100 0.040 0.000 1.083 16 R CB 0.326 30.639 30.300 0.022 0.000 1.306 16 R HN -0.144 nan 8.270 nan 0.000 0.567 17 S N 1.901 117.649 115.700 0.080 0.000 2.572 17 S HA 0.399 4.870 4.470 0.001 0.000 0.274 17 S C -2.783 171.889 174.600 0.121 0.000 1.150 17 S CA -1.148 57.111 58.200 0.098 0.000 0.944 17 S CB 2.247 65.511 63.200 0.107 0.000 1.071 17 S HN 0.208 nan 8.310 nan 0.000 0.479 18 P HA 0.181 nan 4.420 nan 0.000 0.276 18 P C -0.067 177.313 177.300 0.134 0.000 1.235 18 P CA -0.530 62.632 63.100 0.103 0.000 0.772 18 P CB 0.227 31.973 31.700 0.076 0.000 0.871 19 M N 2.532 122.216 119.600 0.140 0.000 2.255 19 M HA 0.015 4.495 4.480 0.001 0.000 0.356 19 M C -0.161 176.261 176.300 0.203 0.000 1.338 19 M CA -0.018 55.392 55.300 0.183 0.000 0.962 19 M CB -0.468 32.223 32.600 0.152 0.000 1.877 19 M HN 0.294 nan 8.290 nan 0.000 0.463 20 Y N 7.121 127.496 120.300 0.124 0.000 2.805 20 Y HA 0.122 4.673 4.550 0.001 0.000 0.331 20 Y C -1.673 174.245 175.900 0.030 0.000 1.241 20 Y CA -1.127 57.010 58.100 0.062 0.000 1.546 20 Y CB 0.369 38.865 38.460 0.061 0.000 1.248 20 Y HN 0.597 nan 8.280 nan 0.000 0.559 21 P HA 0.222 nan 4.420 nan 0.000 0.255 21 P C 0.190 177.173 177.300 -0.528 0.000 1.357 21 P CA 0.960 63.867 63.100 -0.322 0.000 0.839 21 P CB -0.214 31.357 31.700 -0.215 0.000 1.356 22 G N 1.500 109.538 108.800 -1.271 0.000 2.746 22 G HA2 -0.117 3.843 3.960 0.001 0.000 0.685 22 G HA3 -0.117 3.843 3.960 0.001 0.000 0.685 22 G C -3.097 171.126 174.900 -1.128 0.000 1.350 22 G CA -0.837 43.477 45.100 -1.309 0.000 0.837 22 G HN 0.112 nan 8.290 nan 0.000 0.564 23 P HA 0.459 nan 4.420 nan 0.000 0.272 23 P C 0.317 177.451 177.300 -0.277 0.000 1.230 23 P CA 0.705 63.498 63.100 -0.511 0.000 0.788 23 P CB 1.257 32.625 31.700 -0.553 0.000 0.949 24 T N -2.669 111.803 114.554 -0.137 0.000 2.812 24 T HA 0.360 4.710 4.350 0.001 0.000 0.294 24 T C 1.011 175.712 174.700 0.002 0.000 1.159 24 T CA -0.875 61.209 62.100 -0.026 0.000 1.008 24 T CB 1.373 70.218 68.868 -0.038 0.000 1.289 24 T HN 0.177 nan 8.240 nan 0.000 0.514 25 K N 0.050 120.467 120.400 0.028 0.000 2.147 25 K HA -0.084 4.236 4.320 0.001 0.000 0.205 25 K C 1.121 177.722 176.600 0.002 0.000 1.049 25 K CA 1.605 57.908 56.287 0.027 0.000 0.936 25 K CB -0.103 32.387 32.500 -0.017 0.000 0.722 25 K HN 0.517 nan 8.250 nan 0.000 0.446 26 D N 0.296 120.690 120.400 -0.010 0.000 2.305 26 D HA -0.065 4.576 4.640 0.001 0.000 0.206 26 D C 0.028 176.324 176.300 -0.006 0.000 0.974 26 D CA 0.919 54.912 54.000 -0.011 0.000 0.871 26 D CB 0.245 41.036 40.800 -0.015 0.000 0.947 26 D HN 0.112 nan 8.370 nan 0.000 0.516 27 D N 0.506 120.899 120.400 -0.012 0.000 2.656 27 D HA 0.148 4.789 4.640 0.001 0.000 0.303 27 D C -2.650 173.636 176.300 -0.022 0.000 1.199 27 D CA -1.871 52.125 54.000 -0.006 0.000 0.797 27 D CB 1.275 42.077 40.800 0.003 0.000 1.170 27 D HN -0.093 nan 8.370 nan 0.000 0.509 28 P HA 0.344 nan 4.420 nan 0.000 0.276 28 P C -0.843 176.438 177.300 -0.032 0.000 1.261 28 P CA -0.799 62.286 63.100 -0.027 0.000 0.800 28 P CB 1.609 33.318 31.700 0.015 0.000 1.066 29 L N 0.097 121.288 121.223 -0.053 0.000 2.409 29 L HA 0.588 4.929 4.340 0.001 0.000 0.262 29 L C -0.918 175.959 176.870 0.011 0.000 0.992 29 L CA -0.137 54.688 54.840 -0.025 0.000 0.817 29 L CB 2.133 44.137 42.059 -0.092 0.000 1.350 29 L HN 0.261 nan 8.230 nan 0.000 0.411 30 T N 3.226 117.815 114.554 0.057 0.000 2.792 30 T HA 0.630 4.980 4.350 0.001 0.000 0.280 30 T C -0.870 173.913 174.700 0.139 0.000 0.990 30 T CA -0.361 61.783 62.100 0.074 0.000 0.960 30 T CB 1.397 70.299 68.868 0.057 0.000 0.939 30 T HN 0.378 nan 8.240 nan 0.000 0.439 31 V N 4.011 124.008 119.914 0.138 0.000 2.370 31 V HA 0.373 4.494 4.120 0.001 0.000 0.283 31 V C 0.528 176.710 176.094 0.146 0.000 1.023 31 V CA -0.713 61.707 62.300 0.200 0.000 0.857 31 V CB 1.568 33.489 31.823 0.163 0.000 0.985 31 V HN 0.945 nan 8.190 nan 0.000 0.443 32 T N 7.066 121.710 114.554 0.150 0.000 2.817 32 T HA 0.618 4.969 4.350 0.001 0.000 0.293 32 T C -0.277 174.460 174.700 0.062 0.000 0.964 32 T CA -0.132 62.020 62.100 0.086 0.000 1.085 32 T CB 0.514 69.418 68.868 0.060 0.000 0.921 32 T HN 0.343 nan 8.240 nan 0.000 0.502 33 L N 2.229 123.460 121.223 0.013 0.000 2.381 33 L HA 0.824 5.165 4.340 0.001 0.000 0.268 33 L C 0.370 177.156 176.870 -0.141 0.000 0.997 33 L CA -0.893 53.890 54.840 -0.095 0.000 0.818 33 L CB 2.258 44.262 42.059 -0.092 0.000 1.310 33 L HN 0.807 nan 8.230 nan 0.000 0.416 34 G N 1.510 110.136 108.800 -0.290 0.000 2.731 34 G HA2 0.650 4.611 3.960 0.001 0.000 0.298 34 G HA3 0.650 4.611 3.960 0.001 0.000 0.298 34 G C -1.707 172.953 174.900 -0.401 0.000 1.424 34 G CA -0.336 44.639 45.100 -0.208 0.000 1.029 34 G HN 0.223 nan 8.290 nan 0.000 0.518 35 F N 0.657 120.548 119.950 -0.097 0.000 2.422 35 F HA 0.614 5.141 4.527 0.001 0.000 0.333 35 F C 0.673 176.392 175.800 -0.135 0.000 1.095 35 F CA -0.466 57.454 58.000 -0.134 0.000 1.038 35 F CB 2.841 41.698 39.000 -0.238 0.000 1.156 35 F HN 0.222 nan 8.300 nan 0.000 0.483 36 T N 4.467 118.985 114.554 -0.060 0.000 2.833 36 T HA 0.353 4.703 4.350 0.001 0.000 0.297 36 T C -1.019 173.573 174.700 -0.180 0.000 1.015 36 T CA -0.429 61.521 62.100 -0.250 0.000 0.963 36 T CB 0.827 69.245 68.868 -0.749 0.000 0.955 36 T HN 0.315 nan 8.240 nan 0.000 0.449 37 L N 3.978 125.202 121.223 0.002 0.000 2.265 37 L HA 0.400 4.741 4.340 0.001 0.000 0.288 37 L C 1.056 178.047 176.870 0.202 0.000 1.058 37 L CA 0.357 55.281 54.840 0.141 0.000 0.809 37 L CB 0.890 43.040 42.059 0.151 0.000 1.179 37 L HN 0.631 nan 8.230 nan 0.000 0.429 38 Q N 1.885 121.760 119.800 0.125 0.000 2.324 38 Q HA 0.184 4.525 4.340 0.001 0.000 0.207 38 Q C -0.470 175.403 176.000 -0.211 0.000 0.928 38 Q CA 0.528 56.335 55.803 0.007 0.000 0.890 38 Q CB 0.686 29.428 28.738 0.006 0.000 1.001 38 Q HN 0.699 nan 8.270 nan 0.000 0.517 39 D N -0.923 119.445 120.400 -0.055 0.000 2.836 39 D HA 0.261 4.901 4.640 0.001 0.000 0.215 39 D C -1.628 174.774 176.300 0.169 0.000 1.255 39 D CA -0.387 53.541 54.000 -0.119 0.000 0.822 39 D CB 1.461 42.220 40.800 -0.067 0.000 1.656 39 D HN -0.054 nan 8.370 nan 0.000 0.511 40 I N 3.989 124.736 120.570 0.295 0.000 2.291 40 I HA 0.141 4.312 4.170 0.001 0.000 0.292 40 I C 1.385 177.655 176.117 0.254 0.000 1.064 40 I CA -0.458 60.949 61.300 0.179 0.000 1.269 40 I CB 1.411 39.406 38.000 -0.007 0.000 1.418 40 I HN 0.286 nan 8.210 nan 0.000 0.485 41 V N 5.200 125.214 119.914 0.166 0.000 2.446 41 V HA -0.003 4.118 4.120 0.001 0.000 0.244 41 V C 0.789 177.019 176.094 0.226 0.000 1.039 41 V CA 1.229 63.635 62.300 0.176 0.000 1.045 41 V CB -0.367 31.517 31.823 0.102 0.000 0.681 41 V HN 0.692 nan 8.190 nan 0.000 0.459 42 K N -0.481 120.014 120.400 0.158 0.000 2.542 42 K HA 0.653 4.974 4.320 0.001 0.000 0.259 42 K C -1.755 174.857 176.600 0.020 0.000 0.932 42 K CA -0.282 56.100 56.287 0.157 0.000 0.820 42 K CB 2.210 34.766 32.500 0.093 0.000 1.345 42 K HN 0.111 nan 8.250 nan 0.000 0.432 43 A N 3.084 125.935 122.820 0.051 0.000 2.375 43 A HA 0.299 4.619 4.320 0.001 0.000 0.291 43 A C -1.487 176.118 177.584 0.036 0.000 1.160 43 A CA -0.603 51.408 52.037 -0.043 0.000 0.747 43 A CB 1.028 19.953 19.000 -0.127 0.000 1.170 43 A HN 0.654 nan 8.150 nan 0.000 0.458 44 D N 2.764 123.160 120.400 -0.007 0.000 2.396 44 D HA 0.227 4.868 4.640 0.001 0.000 0.225 44 D C 1.277 177.574 176.300 -0.006 0.000 1.121 44 D CA 0.390 54.394 54.000 0.006 0.000 0.853 44 D CB 1.205 42.001 40.800 -0.008 0.000 1.043 44 D HN 0.444 nan 8.370 nan 0.000 0.500 45 S N 1.451 117.159 115.700 0.013 0.000 2.561 45 S HA -0.120 4.351 4.470 0.001 0.000 0.225 45 S C 1.685 176.284 174.600 -0.002 0.000 0.977 45 S CA 0.685 58.887 58.200 0.004 0.000 0.926 45 S CB -0.112 63.098 63.200 0.017 0.000 0.769 45 S HN 0.345 nan 8.310 nan 0.000 0.533 46 S N 1.482 117.181 115.700 -0.000 0.000 2.470 46 S HA -0.018 4.453 4.470 0.001 0.000 0.225 46 S C 1.665 176.258 174.600 -0.011 0.000 1.006 46 S CA 0.836 59.034 58.200 -0.003 0.000 0.934 46 S CB -0.677 62.524 63.200 0.001 0.000 0.778 46 S HN 0.748 nan 8.310 nan 0.000 0.517 47 T N -2.449 112.093 114.554 -0.018 0.000 3.004 47 T HA 0.287 4.637 4.350 0.001 0.000 0.266 47 T C 0.047 174.722 174.700 -0.042 0.000 0.986 47 T CA -0.182 61.902 62.100 -0.027 0.000 0.902 47 T CB -0.408 68.444 68.868 -0.028 0.000 1.118 47 T HN 0.208 nan 8.240 nan 0.000 0.522 48 N N 2.194 120.865 118.700 -0.048 0.000 2.696 48 N HA -0.125 4.615 4.740 0.001 0.000 0.256 48 N C -0.991 174.447 175.510 -0.121 0.000 1.031 48 N CA 0.849 53.855 53.050 -0.072 0.000 0.730 48 N CB -1.305 37.148 38.487 -0.057 0.000 0.894 48 N HN 0.767 nan 8.380 nan 0.000 0.544 49 E N -0.667 119.453 120.200 -0.133 0.000 2.248 49 E HA 0.641 4.992 4.350 0.001 0.000 0.267 49 E C -0.563 175.895 176.600 -0.237 0.000 0.877 49 E CA -0.869 55.413 56.400 -0.197 0.000 0.759 49 E CB 2.324 31.956 29.700 -0.113 0.000 1.182 49 E HN -0.031 nan 8.360 nan 0.000 0.418 50 V N 2.402 122.062 119.914 -0.423 0.000 2.680 50 V HA 0.309 4.430 4.120 0.001 0.000 0.309 50 V C -0.954 175.030 176.094 -0.184 0.000 1.052 50 V CA -0.881 61.203 62.300 -0.359 0.000 0.908 50 V CB 2.093 33.613 31.823 -0.505 0.000 1.001 50 V HN 0.638 nan 8.190 nan 0.000 0.431 51 D N 4.016 124.389 120.400 -0.045 0.000 2.308 51 D HA 0.633 5.274 4.640 0.001 0.000 0.242 51 D C -0.651 175.729 176.300 0.133 0.000 1.059 51 D CA -0.047 54.003 54.000 0.083 0.000 0.830 51 D CB 1.791 42.630 40.800 0.065 0.000 1.161 51 D HN 0.276 nan 8.370 nan 0.000 0.494 52 L N 1.463 122.831 121.223 0.242 0.000 2.346 52 L HA 0.586 4.927 4.340 0.001 0.000 0.274 52 L C -0.538 176.516 176.870 0.307 0.000 1.007 52 L CA -1.207 53.792 54.840 0.266 0.000 0.818 52 L CB 2.131 44.369 42.059 0.297 0.000 1.284 52 L HN -0.011 nan 8.230 nan 0.000 0.424 53 V N 3.222 123.280 119.914 0.240 0.000 2.417 53 V HA 0.539 4.660 4.120 0.001 0.000 0.291 53 V C -0.917 175.307 176.094 0.216 0.000 1.024 53 V CA -0.467 61.919 62.300 0.143 0.000 0.861 53 V CB 1.248 33.097 31.823 0.044 0.000 0.985 53 V HN 0.699 nan 8.190 nan 0.000 0.436 54 Y N 3.820 124.153 120.300 0.055 0.000 2.689 54 Y HA 0.809 5.359 4.550 0.001 0.000 0.333 54 Y C -1.302 174.634 175.900 0.060 0.000 1.208 54 Y CA -1.919 56.185 58.100 0.006 0.000 1.055 54 Y CB 1.311 39.794 38.460 0.040 0.000 1.304 54 Y HN 0.601 nan 8.280 nan 0.000 0.455 55 Y N -0.913 119.428 120.300 0.070 0.000 2.562 55 Y HA 0.788 5.339 4.550 0.001 0.000 0.343 55 Y C -0.867 175.040 175.900 0.012 0.000 1.025 55 Y CA -1.560 56.497 58.100 -0.071 0.000 1.082 55 Y CB 2.081 40.468 38.460 -0.123 0.000 1.264 55 Y HN 0.791 nan 8.280 nan 0.000 0.478 56 E N 1.993 122.219 120.200 0.043 0.000 2.220 56 E HA 0.155 4.506 4.350 0.001 0.000 0.256 56 E C -1.516 174.959 176.600 -0.209 0.000 0.881 56 E CA -0.795 55.452 56.400 -0.255 0.000 0.766 56 E CB 1.424 30.938 29.700 -0.309 0.000 1.187 56 E HN 0.811 nan 8.360 nan 0.000 0.419 57 Q N 3.848 123.541 119.800 -0.178 0.000 2.288 57 Q HA 0.147 4.487 4.340 0.001 0.000 0.258 57 Q C -0.966 174.979 176.000 -0.091 0.000 0.957 57 Q CA -0.053 55.691 55.803 -0.099 0.000 0.919 57 Q CB 0.904 29.619 28.738 -0.038 0.000 1.185 57 Q HN 0.529 nan 8.270 nan 0.000 0.408 58 Q N 3.767 123.577 119.800 0.016 0.000 2.337 58 Q HA 0.549 4.890 4.340 0.001 0.000 0.266 58 Q C -1.105 175.029 176.000 0.224 0.000 1.023 58 Q CA -0.632 55.279 55.803 0.182 0.000 0.829 58 Q CB 2.314 31.281 28.738 0.381 0.000 1.306 58 Q HN 0.499 nan 8.270 nan 0.000 0.449 59 R N 1.943 122.590 120.500 0.245 0.000 2.621 59 R HA 0.620 4.961 4.340 0.001 0.000 0.284 59 R C -1.351 175.143 176.300 0.324 0.000 0.998 59 R CA -0.691 55.475 56.100 0.110 0.000 0.895 59 R CB 1.684 31.985 30.300 0.001 0.000 1.195 59 R HN 0.746 nan 8.270 nan 0.000 0.450 60 W N 0.897 122.221 121.300 0.039 0.000 3.003 60 W HA 0.650 5.310 4.660 0.001 0.000 0.362 60 W C -1.675 174.842 176.519 -0.003 0.000 1.213 60 W CA -1.134 56.234 57.345 0.040 0.000 1.157 60 W CB 1.239 30.767 29.460 0.113 0.000 1.493 60 W HN 0.368 nan 8.180 nan 0.000 0.589 61 K N 1.612 122.107 120.400 0.159 0.000 2.513 61 K HA 0.617 4.938 4.320 0.001 0.000 0.251 61 K C -1.962 174.657 176.600 0.032 0.000 0.939 61 K CA -0.585 55.693 56.287 -0.014 0.000 0.793 61 K CB 1.548 34.020 32.500 -0.045 0.000 1.241 61 K HN 0.713 nan 8.250 nan 0.000 0.431 62 L N 4.052 125.254 121.223 -0.035 0.000 2.356 62 L HA 0.355 4.695 4.340 0.001 0.000 0.277 62 L C 0.661 177.492 176.870 -0.065 0.000 0.996 62 L CA -1.085 53.698 54.840 -0.094 0.000 0.822 62 L CB 1.668 43.589 42.059 -0.231 0.000 1.256 62 L HN 0.694 nan 8.230 nan 0.000 0.413 63 N N 0.901 119.575 118.700 -0.043 0.000 2.149 63 N HA -0.166 4.575 4.740 0.001 0.000 0.188 63 N C 1.835 177.356 175.510 0.018 0.000 1.019 63 N CA 1.695 54.739 53.050 -0.011 0.000 0.857 63 N CB 0.022 38.513 38.487 0.007 0.000 0.997 63 N HN 0.740 nan 8.380 nan 0.000 0.426 64 S N -0.348 115.362 115.700 0.016 0.000 2.500 64 S HA -0.010 4.461 4.470 0.001 0.000 0.239 64 S C 1.489 176.143 174.600 0.091 0.000 0.989 64 S CA 0.521 58.758 58.200 0.061 0.000 0.951 64 S CB -0.296 62.954 63.200 0.085 0.000 0.759 64 S HN 0.276 nan 8.310 nan 0.000 0.523 65 L N 0.218 121.490 121.223 0.082 0.000 2.700 65 L HA 0.411 4.751 4.340 0.001 0.000 0.234 65 L C 0.435 177.459 176.870 0.256 0.000 1.156 65 L CA -0.186 54.755 54.840 0.169 0.000 0.946 65 L CB -0.158 41.986 42.059 0.142 0.000 1.216 65 L HN 0.282 nan 8.230 nan 0.000 0.493 66 M N 0.131 119.829 119.600 0.164 0.000 2.250 66 M HA 0.271 4.752 4.480 0.001 0.000 0.344 66 M C -0.711 175.782 176.300 0.322 0.000 1.150 66 M CA -0.028 55.340 55.300 0.114 0.000 1.147 66 M CB 0.970 33.582 32.600 0.019 0.000 1.498 66 M HN 0.125 nan 8.290 nan 0.000 0.461 67 W N 0.670 122.007 121.300 0.062 0.000 3.075 67 W HA 0.538 5.198 4.660 0.001 0.000 0.334 67 W C -1.776 174.838 176.519 0.158 0.000 1.243 67 W CA -0.967 56.430 57.345 0.088 0.000 1.170 67 W CB 0.546 29.974 29.460 -0.053 0.000 1.452 67 W HN 0.375 nan 8.180 nan 0.000 0.572 68 D N 2.313 122.922 120.400 0.348 0.000 2.313 68 D HA 0.307 4.948 4.640 0.001 0.000 0.239 68 D C -1.490 175.029 176.300 0.364 0.000 1.142 68 D CA -2.431 51.686 54.000 0.196 0.000 0.847 68 D CB 2.003 42.900 40.800 0.161 0.000 1.082 68 D HN 0.062 nan 8.370 nan 0.000 0.480 69 P HA -0.103 nan 4.420 nan 0.000 0.219 69 P C 0.877 178.296 177.300 0.198 0.000 1.146 69 P CA 0.707 63.950 63.100 0.240 0.000 0.808 69 P CB 0.369 32.024 31.700 -0.075 0.000 0.779 70 N N -0.162 118.595 118.700 0.095 0.000 2.223 70 N HA -0.134 4.606 4.740 0.001 0.000 0.185 70 N C 1.392 176.904 175.510 0.003 0.000 1.016 70 N CA 1.019 54.092 53.050 0.037 0.000 0.863 70 N CB -0.527 37.962 38.487 0.005 0.000 0.983 70 N HN 0.365 nan 8.380 nan 0.000 0.429 71 E N -0.785 119.417 120.200 0.003 0.000 2.511 71 E HA -0.060 4.291 4.350 0.001 0.000 0.196 71 E C -0.246 176.012 176.600 -0.570 0.000 1.066 71 E CA 0.414 56.648 56.400 -0.276 0.000 0.871 71 E CB 0.134 29.616 29.700 -0.362 0.000 0.863 71 E HN 0.453 nan 8.360 nan 0.000 0.520 72 Y N -0.663 119.669 120.300 0.054 0.000 2.685 72 Y HA 0.274 4.825 4.550 0.001 0.000 0.284 72 Y C 0.833 176.749 175.900 0.026 0.000 0.944 72 Y CA -0.288 57.823 58.100 0.019 0.000 1.107 72 Y CB 1.174 39.632 38.460 -0.003 0.000 1.188 72 Y HN 0.011 nan 8.280 nan 0.000 0.635 73 G N 1.205 110.056 108.800 0.086 0.000 2.225 73 G HA2 -0.396 3.565 3.960 0.001 0.000 0.267 73 G HA3 -0.396 3.565 3.960 0.001 0.000 0.267 73 G C 0.497 175.448 174.900 0.084 0.000 1.024 73 G CA 0.617 45.754 45.100 0.061 0.000 0.784 73 G HN 0.613 nan 8.290 nan 0.000 0.507 74 N N -1.903 116.861 118.700 0.107 0.000 2.741 74 N HA -0.188 4.553 4.740 0.001 0.000 0.251 74 N C 0.620 176.211 175.510 0.135 0.000 1.112 74 N CA 1.488 54.594 53.050 0.093 0.000 0.750 74 N CB -1.330 37.181 38.487 0.040 0.000 1.119 74 N HN 0.753 nan 8.380 nan 0.000 0.561 75 I N 1.344 122.043 120.570 0.217 0.000 2.662 75 I HA -0.063 4.107 4.170 0.001 0.000 0.285 75 I C 1.855 178.248 176.117 0.460 0.000 1.161 75 I CA 0.801 62.273 61.300 0.286 0.000 1.415 75 I CB 0.571 38.707 38.000 0.227 0.000 1.385 75 I HN 0.184 nan 8.210 nan 0.000 0.552 76 T N -0.021 114.739 114.554 0.344 0.000 2.985 76 T HA 0.228 4.579 4.350 0.001 0.000 0.254 76 T C -0.144 174.807 174.700 0.418 0.000 1.021 76 T CA -0.175 62.085 62.100 0.267 0.000 0.957 76 T CB -0.048 68.883 68.868 0.105 0.000 1.047 76 T HN 0.715 nan 8.240 nan 0.000 0.511 77 D N 0.694 121.393 120.400 0.499 0.000 2.710 77 D HA 0.533 5.174 4.640 0.001 0.000 0.276 77 D C -1.032 175.514 176.300 0.411 0.000 1.267 77 D CA -1.159 53.092 54.000 0.418 0.000 0.772 77 D CB 0.557 41.445 40.800 0.148 0.000 1.299 77 D HN 0.287 nan 8.370 nan 0.000 0.421 78 F N -2.740 117.315 119.950 0.175 0.000 2.693 78 F HA 0.793 5.321 4.527 0.001 0.000 0.309 78 F C -1.223 174.617 175.800 0.067 0.000 1.129 78 F CA -1.197 56.848 58.000 0.075 0.000 0.948 78 F CB 1.243 40.236 39.000 -0.011 0.000 1.315 78 F HN 0.228 nan 8.300 nan 0.000 0.447 79 R N 0.984 121.631 120.500 0.245 0.000 2.404 79 R HA 0.761 5.101 4.340 0.001 0.000 0.291 79 R C -0.699 175.768 176.300 0.278 0.000 1.025 79 R CA -0.463 55.722 56.100 0.143 0.000 0.991 79 R CB 1.561 31.926 30.300 0.108 0.000 1.053 79 R HN 0.899 nan 8.270 nan 0.000 0.479 80 T N 0.157 114.815 114.554 0.173 0.000 2.932 80 T HA 0.257 4.608 4.350 0.001 0.000 0.318 80 T C -0.936 173.796 174.700 0.054 0.000 1.265 80 T CA -0.568 61.659 62.100 0.210 0.000 1.036 80 T CB 1.150 70.272 68.868 0.424 0.000 1.209 80 T HN 0.505 nan 8.240 nan 0.000 0.484 81 S N 2.232 117.940 115.700 0.014 0.000 2.546 81 S HA 0.306 4.777 4.470 0.001 0.000 0.290 81 S C 1.707 176.229 174.600 -0.129 0.000 1.290 81 S CA 0.261 58.432 58.200 -0.048 0.000 1.069 81 S CB 0.166 63.335 63.200 -0.052 0.000 0.846 81 S HN 0.913 nan 8.310 nan 0.000 0.495 82 A N 4.880 127.593 122.820 -0.179 0.000 2.076 82 A HA 0.067 4.388 4.320 0.001 0.000 0.220 82 A C 2.273 179.715 177.584 -0.237 0.000 1.160 82 A CA 1.709 53.551 52.037 -0.325 0.000 0.653 82 A CB -1.065 17.578 19.000 -0.595 0.000 0.801 82 A HN 1.257 nan 8.150 nan 0.000 0.455 83 A N -0.329 122.389 122.820 -0.170 0.000 2.119 83 A HA -0.059 4.262 4.320 0.001 0.000 0.217 83 A C 1.455 178.937 177.584 -0.170 0.000 1.153 83 A CA 1.414 53.368 52.037 -0.138 0.000 0.692 83 A CB -0.292 18.651 19.000 -0.096 0.000 0.799 83 A HN 0.433 nan 8.150 nan 0.000 0.458 84 D N -0.234 120.008 120.400 -0.263 0.000 2.317 84 D HA 0.108 4.748 4.640 0.001 0.000 0.211 84 D C 0.860 176.871 176.300 -0.482 0.000 0.966 84 D CA 0.828 54.535 54.000 -0.488 0.000 0.876 84 D CB 0.017 40.297 40.800 -0.868 0.000 0.927 84 D HN 0.736 nan 8.370 nan 0.000 0.519 85 I N -4.594 115.839 120.570 -0.227 0.000 3.042 85 I HA 0.499 4.670 4.170 0.001 0.000 0.310 85 I C -0.793 175.401 176.117 0.130 0.000 1.117 85 I CA -1.505 59.793 61.300 -0.003 0.000 1.003 85 I CB 1.851 39.900 38.000 0.082 0.000 1.228 85 I HN -0.242 nan 8.210 nan 0.000 0.443 86 W N 3.756 125.134 121.300 0.131 0.000 2.190 86 W HA 0.555 5.216 4.660 0.001 0.000 0.330 86 W C -0.434 176.131 176.519 0.077 0.000 1.299 86 W CA 0.638 58.066 57.345 0.140 0.000 1.215 86 W CB 0.966 30.625 29.460 0.331 0.000 1.147 86 W HN 0.781 nan 8.180 nan 0.000 0.563 87 T N 4.650 118.573 114.554 -1.052 0.000 2.909 87 T HA 0.545 4.896 4.350 0.001 0.000 0.299 87 T C -2.644 170.910 174.700 -1.910 0.000 1.073 87 T CA -2.116 59.245 62.100 -1.232 0.000 0.999 87 T CB 1.720 70.246 68.868 -0.570 0.000 1.098 87 T HN 0.354 nan 8.240 nan 0.000 0.477 88 P HA 0.227 nan 4.420 nan 0.000 0.275 88 P C -0.502 176.578 177.300 -0.366 0.000 1.228 88 P CA -0.177 62.393 63.100 -0.883 0.000 0.786 88 P CB 0.607 32.003 31.700 -0.506 0.000 0.927 89 D N 2.636 122.985 120.400 -0.084 0.000 3.057 89 D HA 0.086 4.727 4.640 0.001 0.000 0.246 89 D C 0.190 176.578 176.300 0.147 0.000 1.238 89 D CA -0.382 53.644 54.000 0.043 0.000 0.949 89 D CB -0.323 40.564 40.800 0.145 0.000 1.086 89 D HN 0.102 nan 8.370 nan 0.000 0.487 90 I N 1.416 122.066 120.570 0.134 0.000 2.517 90 I HA 0.091 4.261 4.170 0.001 0.000 0.285 90 I C 0.456 176.753 176.117 0.300 0.000 1.106 90 I CA 0.341 61.782 61.300 0.235 0.000 1.402 90 I CB 0.218 38.346 38.000 0.213 0.000 1.399 90 I HN 0.025 nan 8.210 nan 0.000 0.535 91 T N 5.308 120.078 114.554 0.361 0.000 2.886 91 T HA 0.600 4.951 4.350 0.001 0.000 0.292 91 T C 0.065 174.934 174.700 0.281 0.000 1.012 91 T CA -0.578 61.703 62.100 0.302 0.000 0.982 91 T CB 2.024 71.059 68.868 0.278 0.000 1.018 91 T HN 0.685 nan 8.240 nan 0.000 0.451 92 A N 1.634 124.514 122.820 0.100 0.000 2.425 92 A HA 0.375 4.696 4.320 0.001 0.000 0.249 92 A C 0.515 178.104 177.584 0.009 0.000 1.084 92 A CA -0.223 51.642 52.037 -0.287 0.000 0.781 92 A CB -0.066 18.680 19.000 -0.424 0.000 1.019 92 A HN 1.078 nan 8.150 nan 0.000 0.490 93 Y N 2.121 122.354 120.300 -0.111 0.000 2.420 93 Y HA -0.012 4.538 4.550 0.001 0.000 0.292 93 Y C 1.750 177.691 175.900 0.069 0.000 1.119 93 Y CA 1.624 59.777 58.100 0.089 0.000 1.229 93 Y CB 0.343 38.839 38.460 0.060 0.000 1.026 93 Y HN 0.628 nan 8.280 nan 0.000 0.554 94 S N -0.182 115.519 115.700 0.003 0.000 2.661 94 S HA 0.239 4.709 4.470 0.001 0.000 0.245 94 S C 0.088 174.712 174.600 0.041 0.000 1.117 94 S CA -0.261 57.931 58.200 -0.014 0.000 1.091 94 S CB -0.614 62.645 63.200 0.098 0.000 0.887 94 S HN 0.312 nan 8.310 nan 0.000 0.491 95 S N 1.349 117.048 115.700 -0.001 0.000 2.579 95 S HA 0.345 4.815 4.470 0.001 0.000 0.275 95 S C 0.970 175.572 174.600 0.003 0.000 1.345 95 S CA 0.298 58.522 58.200 0.041 0.000 1.031 95 S CB 0.880 64.087 63.200 0.011 0.000 0.892 95 S HN 0.623 nan 8.310 nan 0.000 0.529 96 T N -1.272 113.294 114.554 0.019 0.000 3.040 96 T HA 0.398 4.748 4.350 0.001 0.000 0.266 96 T C 0.351 175.042 174.700 -0.015 0.000 1.005 96 T CA -0.587 61.505 62.100 -0.013 0.000 0.906 96 T CB -0.038 68.819 68.868 -0.018 0.000 1.082 96 T HN 0.567 nan 8.240 nan 0.000 0.531 97 R N 1.174 121.673 120.500 -0.001 0.000 2.739 97 R HA 0.537 4.878 4.340 0.001 0.000 0.271 97 R C -3.261 173.036 176.300 -0.005 0.000 1.010 97 R CA -1.972 54.125 56.100 -0.005 0.000 0.897 97 R CB 0.600 30.906 30.300 0.011 0.000 1.236 97 R HN 0.063 nan 8.270 nan 0.000 0.466 98 P HA 0.065 nan 4.420 nan 0.000 0.266 98 P C -0.130 177.178 177.300 0.014 0.000 1.195 98 P CA -0.323 62.767 63.100 -0.017 0.000 0.768 98 P CB 0.466 32.150 31.700 -0.027 0.000 0.838 99 V N 3.575 123.507 119.914 0.030 0.000 2.872 99 V HA -0.052 4.069 4.120 0.001 0.000 0.307 99 V C 0.708 176.817 176.094 0.025 0.000 1.072 99 V CA 0.481 62.815 62.300 0.056 0.000 1.148 99 V CB 0.031 31.907 31.823 0.089 0.000 0.954 99 V HN 0.506 nan 8.190 nan 0.000 0.490 100 Q N 2.714 122.524 119.800 0.018 0.000 2.325 100 Q HA 0.441 4.782 4.340 0.001 0.000 0.262 100 Q C -0.940 175.046 176.000 -0.023 0.000 0.968 100 Q CA -0.581 55.221 55.803 -0.002 0.000 0.877 100 Q CB 2.023 30.760 28.738 -0.001 0.000 1.253 100 Q HN 0.605 nan 8.270 nan 0.000 0.448 101 V N 4.995 124.897 119.914 -0.020 0.000 2.488 101 V HA 0.072 4.192 4.120 0.001 0.000 0.277 101 V C 0.822 176.892 176.094 -0.040 0.000 1.046 101 V CA 0.234 62.515 62.300 -0.033 0.000 0.986 101 V CB 0.772 32.592 31.823 -0.005 0.000 0.989 101 V HN 0.795 nan 8.190 nan 0.000 0.475 102 L N 3.776 124.961 121.223 -0.064 0.000 2.731 102 L HA 0.251 4.592 4.340 0.001 0.000 0.240 102 L C 0.801 177.634 176.870 -0.061 0.000 1.120 102 L CA 0.202 55.006 54.840 -0.059 0.000 0.913 102 L CB 0.462 42.481 42.059 -0.068 0.000 1.213 102 L HN 0.772 nan 8.230 nan 0.000 0.515 103 S N -1.287 114.373 115.700 -0.068 0.000 2.599 103 S HA 0.698 5.169 4.470 0.001 0.000 0.287 103 S C -2.811 171.773 174.600 -0.026 0.000 1.105 103 S CA -1.441 56.717 58.200 -0.070 0.000 0.899 103 S CB 1.588 64.712 63.200 -0.127 0.000 1.100 103 S HN -0.222 nan 8.310 nan 0.000 0.482 104 P HA 0.189 nan 4.420 nan 0.000 0.265 104 P C -0.878 176.486 177.300 0.106 0.000 1.193 104 P CA -0.057 63.063 63.100 0.033 0.000 0.765 104 P CB 0.076 31.789 31.700 0.021 0.000 0.823 105 Q N 2.662 122.542 119.800 0.134 0.000 3.027 105 Q HA 0.311 4.651 4.340 0.001 0.000 0.260 105 Q C -0.217 175.883 176.000 0.167 0.000 1.379 105 Q CA 0.101 56.057 55.803 0.255 0.000 1.038 105 Q CB -0.336 28.498 28.738 0.160 0.000 1.578 105 Q HN 0.466 nan 8.270 nan 0.000 0.571 106 I N 0.368 121.091 120.570 0.255 0.000 2.608 106 I HA 0.694 4.864 4.170 0.001 0.000 0.295 106 I C -0.448 175.808 176.117 0.232 0.000 1.049 106 I CA -1.014 60.368 61.300 0.137 0.000 1.063 106 I CB 1.998 40.050 38.000 0.087 0.000 1.248 106 I HN 0.273 nan 8.210 nan 0.000 0.424 107 A N 4.996 127.865 122.820 0.082 0.000 2.387 107 A HA 0.902 5.223 4.320 0.001 0.000 0.303 107 A C -1.107 176.460 177.584 -0.027 0.000 1.145 107 A CA -0.621 51.462 52.037 0.076 0.000 0.801 107 A CB 1.830 20.768 19.000 -0.103 0.000 1.342 107 A HN 0.398 nan 8.150 nan 0.000 0.440 108 V N 0.979 120.842 119.914 -0.085 0.000 2.417 108 V HA 0.466 4.587 4.120 0.001 0.000 0.291 108 V C -0.547 175.384 176.094 -0.273 0.000 1.024 108 V CA -0.454 61.750 62.300 -0.159 0.000 0.861 108 V CB 1.407 33.170 31.823 -0.100 0.000 0.985 108 V HN 0.619 nan 8.190 nan 0.000 0.436 109 V N 4.077 123.734 119.914 -0.429 0.000 2.398 109 V HA 0.499 4.619 4.120 0.001 0.000 0.286 109 V C 0.350 176.304 176.094 -0.233 0.000 1.026 109 V CA -0.280 61.764 62.300 -0.427 0.000 0.868 109 V CB 1.817 33.251 31.823 -0.648 0.000 0.982 109 V HN 0.931 nan 8.190 nan 0.000 0.443 110 T N 2.453 116.898 114.554 -0.182 0.000 2.943 110 T HA 0.294 4.644 4.350 0.001 0.000 0.284 110 T C 1.132 175.474 174.700 -0.596 0.000 1.015 110 T CA -0.094 61.873 62.100 -0.222 0.000 1.042 110 T CB 1.109 69.822 68.868 -0.257 0.000 1.055 110 T HN 0.987 nan 8.240 nan 0.000 0.500 111 H N 0.396 118.838 119.070 -1.047 0.000 2.518 111 H HA -0.040 4.517 4.556 0.001 0.000 0.289 111 H C 1.274 176.072 175.328 -0.882 0.000 1.051 111 H CA 1.534 56.438 56.048 -1.906 0.000 1.280 111 H CB -0.177 28.556 29.762 -1.716 0.000 1.380 111 H HN 0.530 nan 8.280 nan 0.000 0.566 112 D N -0.140 119.636 120.400 -1.040 0.000 2.352 112 D HA 0.059 4.700 4.640 0.001 0.000 0.232 112 D C 1.696 177.793 176.300 -0.340 0.000 1.055 112 D CA 0.540 54.185 54.000 -0.590 0.000 0.891 112 D CB -0.504 39.973 40.800 -0.539 0.000 0.897 112 D HN 0.659 nan 8.370 nan 0.000 0.529 113 G N 0.141 108.755 108.800 -0.310 0.000 2.176 113 G HA2 -0.287 3.673 3.960 0.001 0.000 0.253 113 G HA3 -0.287 3.673 3.960 0.001 0.000 0.253 113 G C 0.369 175.155 174.900 -0.191 0.000 0.979 113 G CA 0.399 45.408 45.100 -0.152 0.000 0.641 113 G HN 0.826 nan 8.290 nan 0.000 0.530 114 S N -0.769 114.775 115.700 -0.261 0.000 2.584 114 S HA 0.742 5.213 4.470 0.001 0.000 0.273 114 S C -0.044 174.326 174.600 -0.384 0.000 1.311 114 S CA -0.120 57.904 58.200 -0.293 0.000 1.034 114 S CB 2.663 65.712 63.200 -0.252 0.000 0.939 114 S HN 1.120 nan 8.310 nan 0.000 0.513 115 V N 3.525 123.083 119.914 -0.593 0.000 2.656 115 V HA 0.553 4.673 4.120 0.001 0.000 0.307 115 V C -0.383 175.292 176.094 -0.698 0.000 1.051 115 V CA -0.697 61.141 62.300 -0.771 0.000 0.893 115 V CB 1.754 32.775 31.823 -1.337 0.000 0.999 115 V HN 1.038 nan 8.190 nan 0.000 0.426 116 M N 5.164 124.512 119.600 -0.420 0.000 2.321 116 M HA 0.727 5.207 4.480 0.001 0.000 0.315 116 M C -2.300 173.973 176.300 -0.044 0.000 1.052 116 M CA -0.559 54.608 55.300 -0.222 0.000 0.936 116 M CB 1.902 34.418 32.600 -0.139 0.000 1.639 116 M HN 0.669 nan 8.290 nan 0.000 0.433 117 F N 6.400 126.271 119.950 -0.131 0.000 2.573 117 F HA 0.578 5.106 4.527 0.001 0.000 0.316 117 F C -1.781 174.018 175.800 -0.001 0.000 1.148 117 F CA -1.074 56.909 58.000 -0.028 0.000 0.940 117 F CB 1.391 40.464 39.000 0.121 0.000 1.214 117 F HN 0.499 nan 8.300 nan 0.000 0.448 118 I N 8.001 128.289 120.570 -0.471 0.000 2.862 118 I HA 0.232 4.402 4.170 0.001 0.000 0.285 118 I C -2.493 173.297 176.117 -0.544 0.000 1.339 118 I CA -1.564 59.489 61.300 -0.411 0.000 1.002 118 I CB 0.963 38.824 38.000 -0.232 0.000 1.618 118 I HN 0.287 nan 8.210 nan 0.000 0.593 119 P HA 0.212 nan 4.420 nan 0.000 0.271 119 P C -0.304 176.834 177.300 -0.270 0.000 1.220 119 P CA 0.030 62.808 63.100 -0.537 0.000 0.768 119 P CB 1.564 32.937 31.700 -0.544 0.000 0.848 120 A N 4.185 126.882 122.820 -0.205 0.000 2.310 120 A HA 0.516 4.836 4.320 0.001 0.000 0.299 120 A C -0.118 177.330 177.584 -0.226 0.000 1.147 120 A CA -0.344 51.601 52.037 -0.152 0.000 0.818 120 A CB 0.649 19.608 19.000 -0.067 0.000 1.096 120 A HN 0.606 nan 8.150 nan 0.000 0.495 121 Q N 0.281 119.851 119.800 -0.383 0.000 2.377 121 Q HA 0.433 4.774 4.340 0.001 0.000 0.279 121 Q C -0.957 174.858 176.000 -0.309 0.000 1.049 121 Q CA -0.745 54.848 55.803 -0.350 0.000 0.825 121 Q CB 2.921 31.407 28.738 -0.420 0.000 1.401 121 Q HN 0.781 nan 8.270 nan 0.000 0.404 122 R N 1.992 122.430 120.500 -0.103 0.000 2.338 122 R HA 0.543 4.884 4.340 0.001 0.000 0.317 122 R C -1.627 174.738 176.300 0.108 0.000 0.968 122 R CA -0.566 55.541 56.100 0.012 0.000 0.849 122 R CB 0.764 31.077 30.300 0.021 0.000 1.128 122 R HN 0.537 nan 8.270 nan 0.000 0.448 123 L N 2.873 124.244 121.223 0.247 0.000 2.362 123 L HA 0.473 4.813 4.340 0.001 0.000 0.275 123 L C -1.225 175.815 176.870 0.283 0.000 0.998 123 L CA -0.003 55.017 54.840 0.300 0.000 0.820 123 L CB 2.377 44.721 42.059 0.475 0.000 1.270 123 L HN 0.529 nan 8.230 nan 0.000 0.415 124 S N 5.301 121.124 115.700 0.205 0.000 2.462 124 S HA 0.781 5.252 4.470 0.001 0.000 0.294 124 S C -0.767 173.965 174.600 0.220 0.000 1.144 124 S CA -0.327 57.969 58.200 0.161 0.000 1.088 124 S CB 0.533 63.769 63.200 0.060 0.000 1.009 124 S HN 0.548 nan 8.310 nan 0.000 0.484 125 F N -0.306 119.636 119.950 -0.014 0.000 2.643 125 F HA 0.655 5.183 4.527 0.001 0.000 0.314 125 F C -0.862 174.919 175.800 -0.031 0.000 1.096 125 F CA -1.630 56.348 58.000 -0.036 0.000 0.953 125 F CB 0.967 39.931 39.000 -0.061 0.000 1.345 125 F HN 0.281 nan 8.300 nan 0.000 0.468 126 M N 3.196 122.753 119.600 -0.070 0.000 2.356 126 M HA 0.309 4.789 4.480 0.001 0.000 0.348 126 M C -0.743 175.405 176.300 -0.255 0.000 1.595 126 M CA 0.248 55.469 55.300 -0.133 0.000 1.095 126 M CB 0.176 32.777 32.600 0.002 0.000 1.963 126 M HN 0.709 nan 8.290 nan 0.000 0.459 127 c N 4.035 122.440 118.600 -0.325 0.000 2.832 127 c HA 0.308 4.879 4.570 0.001 0.000 0.383 127 c C -1.231 172.780 174.090 -0.132 0.000 1.046 127 c CA -0.983 55.190 56.329 -0.261 0.000 1.242 127 c CB 1.436 43.616 42.510 -0.551 0.000 1.693 127 c HN 0.865 nan 8.230 nan 0.000 0.497 128 D N 6.661 127.028 120.400 -0.055 0.000 2.339 128 D HA 0.382 5.022 4.640 0.001 0.000 0.241 128 D C -1.355 174.927 176.300 -0.030 0.000 1.183 128 D CA -1.771 52.206 54.000 -0.038 0.000 0.859 128 D CB 1.576 42.359 40.800 -0.028 0.000 1.067 128 D HN 0.528 nan 8.370 nan 0.000 0.484 129 P HA 0.049 nan 4.420 nan 0.000 0.255 129 P C -0.116 177.131 177.300 -0.088 0.000 1.301 129 P CA -0.218 62.856 63.100 -0.042 0.000 0.817 129 P CB -0.172 31.544 31.700 0.025 0.000 1.259 130 T N 0.940 115.456 114.554 -0.064 0.000 2.866 130 T HA 0.276 4.627 4.350 0.001 0.000 0.293 130 T C 1.513 176.159 174.700 -0.090 0.000 1.005 130 T CA 1.604 63.670 62.100 -0.057 0.000 1.162 130 T CB -0.254 68.590 68.868 -0.040 0.000 0.968 130 T HN 0.398 nan 8.240 nan 0.000 0.530 131 G N 2.192 110.946 108.800 -0.076 0.000 2.176 131 G HA2 -0.284 3.676 3.960 0.001 0.000 0.232 131 G HA3 -0.284 3.676 3.960 0.001 0.000 0.232 131 G C 1.070 175.898 174.900 -0.120 0.000 0.986 131 G CA 0.159 45.206 45.100 -0.089 0.000 0.643 131 G HN 0.695 nan 8.290 nan 0.000 0.522 132 V N 1.971 121.799 119.914 -0.144 0.000 2.568 132 V HA -0.060 4.061 4.120 0.001 0.000 0.253 132 V C 2.242 178.330 176.094 -0.010 0.000 1.072 132 V CA 2.965 65.181 62.300 -0.139 0.000 1.084 132 V CB -0.167 31.607 31.823 -0.083 0.000 0.676 132 V HN 0.683 nan 8.190 nan 0.000 0.469 133 D N -0.339 120.062 120.400 0.000 0.000 2.325 133 D HA 0.058 4.699 4.640 0.001 0.000 0.225 133 D C 0.810 177.107 176.300 -0.005 0.000 1.096 133 D CA 0.694 54.702 54.000 0.014 0.000 0.844 133 D CB -0.157 40.655 40.800 0.020 0.000 0.925 133 D HN 0.599 nan 8.370 nan 0.000 0.513 134 S N -1.332 114.354 115.700 -0.023 0.000 2.704 134 S HA 0.314 4.784 4.470 0.001 0.000 0.305 134 S C 0.927 175.511 174.600 -0.027 0.000 1.107 134 S CA -0.800 57.385 58.200 -0.025 0.000 0.993 134 S CB 2.494 65.674 63.200 -0.034 0.000 1.110 134 S HN -0.030 nan 8.310 nan 0.000 0.534 135 E N 0.397 120.584 120.200 -0.022 0.000 2.150 135 E HA -0.171 4.179 4.350 0.001 0.000 0.193 135 E C 1.802 178.385 176.600 -0.028 0.000 0.985 135 E CA 1.280 57.668 56.400 -0.019 0.000 0.814 135 E CB -0.042 29.650 29.700 -0.014 0.000 0.752 135 E HN 0.782 nan 8.360 nan 0.000 0.466 136 E N 0.673 120.851 120.200 -0.037 0.000 2.358 136 E HA -0.039 4.311 4.350 0.001 0.000 0.195 136 E C 0.994 177.550 176.600 -0.074 0.000 1.010 136 E CA 1.036 57.409 56.400 -0.045 0.000 0.856 136 E CB -0.104 29.571 29.700 -0.042 0.000 0.795 136 E HN 0.229 nan 8.360 nan 0.000 0.504 137 G N 0.836 109.578 108.800 -0.096 0.000 2.698 137 G HA2 -0.083 3.878 3.960 0.001 0.000 0.233 137 G HA3 -0.083 3.878 3.960 0.001 0.000 0.233 137 G C -0.209 174.537 174.900 -0.255 0.000 1.352 137 G CA 0.311 45.304 45.100 -0.178 0.000 0.879 137 G HN 0.809 nan 8.290 nan 0.000 0.567 138 A N -1.278 121.248 122.820 -0.490 0.000 2.356 138 A HA 0.927 5.248 4.320 0.001 0.000 0.323 138 A C 0.118 177.469 177.584 -0.389 0.000 1.119 138 A CA 0.572 52.318 52.037 -0.484 0.000 0.790 138 A CB 1.810 20.392 19.000 -0.697 0.000 1.273 138 A HN 1.554 nan 8.150 nan 0.000 0.452 139 T N 0.743 115.215 114.554 -0.137 0.000 2.824 139 T HA 0.555 4.906 4.350 0.001 0.000 0.282 139 T C -0.784 173.989 174.700 0.121 0.000 0.993 139 T CA -0.162 61.952 62.100 0.024 0.000 0.967 139 T CB 0.651 69.525 68.868 0.010 0.000 0.960 139 T HN 0.744 nan 8.240 nan 0.000 0.441 140 c N 2.195 120.946 118.600 0.252 0.000 2.971 140 c HA 1.011 5.582 4.570 0.001 0.000 0.310 140 c C -0.118 174.110 174.090 0.231 0.000 1.285 140 c CA -0.634 55.857 56.329 0.270 0.000 1.593 140 c CB 1.404 44.138 42.510 0.373 0.000 2.076 140 c HN 1.065 nan 8.230 nan 0.000 0.472 141 A N 0.558 123.515 122.820 0.229 0.000 2.515 141 A HA 0.896 5.216 4.320 0.001 0.000 0.298 141 A C -1.530 176.083 177.584 0.049 0.000 1.059 141 A CA -0.479 51.611 52.037 0.088 0.000 0.698 141 A CB 1.658 20.688 19.000 0.051 0.000 1.289 141 A HN 1.473 nan 8.150 nan 0.000 0.404 142 V N 1.793 121.601 119.914 -0.176 0.000 2.817 142 V HA 0.522 4.643 4.120 0.001 0.000 0.303 142 V C -1.211 174.681 176.094 -0.337 0.000 1.151 142 V CA -0.699 61.400 62.300 -0.334 0.000 0.929 142 V CB 1.971 33.291 31.823 -0.839 0.000 1.030 142 V HN 0.922 nan 8.190 nan 0.000 0.427 143 K N 5.684 125.934 120.400 -0.249 0.000 2.130 143 K HA 0.649 4.969 4.320 0.001 0.000 0.268 143 K C -1.487 174.953 176.600 -0.267 0.000 0.983 143 K CA -0.161 56.050 56.287 -0.127 0.000 0.893 143 K CB 1.612 34.099 32.500 -0.022 0.000 1.066 143 K HN 0.553 nan 8.250 nan 0.000 0.450 144 F N 0.153 120.150 119.950 0.079 0.000 2.532 144 F HA 0.637 5.165 4.527 0.001 0.000 0.321 144 F C 0.683 176.600 175.800 0.196 0.000 1.089 144 F CA -0.458 57.646 58.000 0.174 0.000 0.926 144 F CB 2.580 41.738 39.000 0.262 0.000 1.168 144 F HN 0.676 nan 8.300 nan 0.000 0.459 145 G N 0.191 109.232 108.800 0.401 0.000 2.342 145 G HA2 0.346 4.307 3.960 0.001 0.000 0.297 145 G HA3 0.346 4.307 3.960 0.001 0.000 0.297 145 G C -1.653 173.446 174.900 0.331 0.000 1.313 145 G CA -0.924 44.369 45.100 0.321 0.000 0.830 145 G HN 0.603 nan 8.290 nan 0.000 0.506 146 S N -0.302 115.585 115.700 0.310 0.000 2.533 146 S HA 0.116 4.587 4.470 0.001 0.000 0.282 146 S C 1.018 175.856 174.600 0.397 0.000 1.304 146 S CA 0.065 58.480 58.200 0.358 0.000 1.063 146 S CB 0.163 63.596 63.200 0.389 0.000 0.881 146 S HN 0.596 nan 8.310 nan 0.000 0.493 147 W N 4.986 126.393 121.300 0.178 0.000 2.436 147 W HA -0.035 4.626 4.660 0.001 0.000 0.284 147 W C 1.259 177.846 176.519 0.114 0.000 1.225 147 W CA 1.563 58.961 57.345 0.088 0.000 1.271 147 W CB 0.038 29.515 29.460 0.028 0.000 1.114 147 W HN 0.733 nan 8.180 nan 0.000 0.559 148 V N -3.283 116.806 119.914 0.292 0.000 3.612 148 V HA 0.236 4.356 4.120 0.001 0.000 0.268 148 V C -0.372 175.769 176.094 0.079 0.000 1.365 148 V CA -0.019 62.356 62.300 0.125 0.000 1.044 148 V CB -0.802 31.014 31.823 -0.011 0.000 0.820 148 V HN -0.066 nan 8.190 nan 0.000 0.444 149 Y N 2.980 123.438 120.300 0.263 0.000 2.328 149 Y HA 0.684 5.234 4.550 0.001 0.000 0.337 149 Y C 1.142 176.876 175.900 -0.276 0.000 1.008 149 Y CA -0.198 57.939 58.100 0.062 0.000 1.129 149 Y CB 1.503 40.013 38.460 0.083 0.000 1.185 149 Y HN 0.325 nan 8.280 nan 0.000 0.476 150 S N 0.866 116.269 115.700 -0.496 0.000 2.617 150 S HA 0.216 4.687 4.470 0.001 0.000 0.259 150 S C 1.565 175.867 174.600 -0.497 0.000 1.301 150 S CA -0.269 57.277 58.200 -1.090 0.000 0.984 150 S CB 0.933 63.685 63.200 -0.746 0.000 0.954 150 S HN 0.925 nan 8.310 nan 0.000 0.572 151 G N -0.302 108.147 108.800 -0.584 0.000 2.501 151 G HA2 -0.080 3.881 3.960 0.001 0.000 0.220 151 G HA3 -0.080 3.881 3.960 0.001 0.000 0.220 151 G C 0.665 175.360 174.900 -0.342 0.000 1.114 151 G CA 0.326 45.169 45.100 -0.428 0.000 0.757 151 G HN 0.632 nan 8.290 nan 0.000 0.559 152 F N 0.542 120.425 119.950 -0.111 0.000 2.502 152 F HA 0.193 4.720 4.527 0.001 0.000 0.298 152 F C 2.358 178.130 175.800 -0.048 0.000 1.111 152 F CA 0.818 58.780 58.000 -0.063 0.000 1.445 152 F CB 0.117 39.087 39.000 -0.050 0.000 1.081 152 F HN 0.185 nan 8.300 nan 0.000 0.558 153 E N -0.603 119.650 120.200 0.088 0.000 2.306 153 E HA 0.305 4.656 4.350 0.001 0.000 0.201 153 E C 0.169 176.724 176.600 -0.075 0.000 0.874 153 E CA 0.420 56.837 56.400 0.029 0.000 0.972 153 E CB 0.762 30.554 29.700 0.153 0.000 0.957 153 E HN 0.093 nan 8.360 nan 0.000 0.492 154 I N 1.572 122.114 120.570 -0.046 0.000 2.468 154 I HA 0.280 4.450 4.170 0.001 0.000 0.285 154 I C -1.051 175.050 176.117 -0.026 0.000 1.039 154 I CA -0.891 60.387 61.300 -0.038 0.000 1.074 154 I CB 1.735 39.745 38.000 0.017 0.000 1.228 154 I HN -0.040 nan 8.210 nan 0.000 0.436 155 D N 6.497 126.889 120.400 -0.014 0.000 2.268 155 D HA 0.687 5.328 4.640 0.001 0.000 0.249 155 D C -0.937 175.380 176.300 0.028 0.000 1.008 155 D CA -0.127 53.865 54.000 -0.012 0.000 0.939 155 D CB 1.664 42.456 40.800 -0.014 0.000 1.170 155 D HN 0.288 nan 8.370 nan 0.000 0.468 156 L N 1.214 122.457 121.223 0.033 0.000 2.323 156 L HA 0.609 4.950 4.340 0.001 0.000 0.265 156 L C -0.081 176.819 176.870 0.050 0.000 1.012 156 L CA -0.949 53.927 54.840 0.060 0.000 0.820 156 L CB 1.928 44.037 42.059 0.084 0.000 1.334 156 L HN 0.445 nan 8.230 nan 0.000 0.427 157 K N -0.659 119.775 120.400 0.058 0.000 2.556 157 K HA 0.707 5.028 4.320 0.001 0.000 0.274 157 K C -1.191 175.439 176.600 0.050 0.000 0.966 157 K CA -0.761 55.554 56.287 0.047 0.000 0.865 157 K CB 2.169 34.691 32.500 0.037 0.000 1.444 157 K HN 0.593 nan 8.250 nan 0.000 0.433 158 T N -1.980 112.601 114.554 0.045 0.000 2.950 158 T HA 0.295 4.646 4.350 0.001 0.000 0.288 158 T C -0.011 174.706 174.700 0.028 0.000 1.035 158 T CA -0.633 61.492 62.100 0.040 0.000 1.028 158 T CB 1.435 70.335 68.868 0.054 0.000 1.109 158 T HN 0.514 nan 8.240 nan 0.000 0.514 159 D N 0.302 120.714 120.400 0.021 0.000 2.213 159 D HA 0.127 4.768 4.640 0.001 0.000 0.205 159 D C 0.881 177.192 176.300 0.018 0.000 0.961 159 D CA 1.107 55.116 54.000 0.016 0.000 0.853 159 D CB 0.405 41.211 40.800 0.010 0.000 0.967 159 D HN 0.703 nan 8.370 nan 0.000 0.496 160 T N -0.397 114.171 114.554 0.023 0.000 2.864 160 T HA 0.200 4.550 4.350 0.001 0.000 0.299 160 T C -0.836 173.882 174.700 0.031 0.000 1.166 160 T CA -0.721 61.393 62.100 0.023 0.000 1.007 160 T CB 1.875 70.755 68.868 0.020 0.000 1.219 160 T HN -0.151 nan 8.240 nan 0.000 0.506 161 D N 1.262 121.677 120.400 0.026 0.000 2.339 161 D HA 0.073 4.714 4.640 0.001 0.000 0.217 161 D C 0.029 176.344 176.300 0.025 0.000 1.050 161 D CA 0.073 54.091 54.000 0.029 0.000 0.856 161 D CB 0.234 41.047 40.800 0.021 0.000 0.922 161 D HN 0.305 nan 8.370 nan 0.000 0.518 162 Q N 1.037 120.851 119.800 0.024 0.000 2.331 162 Q HA 0.289 4.629 4.340 0.001 0.000 0.257 162 Q C -0.176 175.840 176.000 0.026 0.000 0.957 162 Q CA -0.733 55.081 55.803 0.019 0.000 0.923 162 Q CB 2.271 31.017 28.738 0.013 0.000 1.212 162 Q HN 0.018 nan 8.270 nan 0.000 0.443 163 V N 2.698 122.626 119.914 0.022 0.000 2.673 163 V HA -0.093 4.027 4.120 0.001 0.000 0.303 163 V C 0.646 176.751 176.094 0.019 0.000 1.046 163 V CA 0.099 62.417 62.300 0.030 0.000 1.126 163 V CB 0.525 32.350 31.823 0.003 0.000 0.934 163 V HN 0.625 nan 8.190 nan 0.000 0.487 164 D N 4.390 124.803 120.400 0.021 0.000 2.338 164 D HA 0.139 4.780 4.640 0.001 0.000 0.255 164 D C 0.488 176.798 176.300 0.017 0.000 1.237 164 D CA 0.179 54.187 54.000 0.013 0.000 0.883 164 D CB 0.869 41.670 40.800 0.003 0.000 1.087 164 D HN 0.474 nan 8.370 nan 0.000 0.485 165 L N 2.895 124.137 121.223 0.032 0.000 2.667 165 L HA 0.022 4.363 4.340 0.001 0.000 0.232 165 L C 2.084 179.014 176.870 0.101 0.000 1.138 165 L CA -0.077 54.801 54.840 0.064 0.000 0.921 165 L CB 0.036 42.104 42.059 0.015 0.000 1.180 165 L HN 0.331 nan 8.230 nan 0.000 0.487 166 S N -2.113 113.631 115.700 0.073 0.000 2.474 166 S HA -0.055 4.416 4.470 0.001 0.000 0.235 166 S C 1.464 176.124 174.600 0.100 0.000 0.997 166 S CA 0.737 58.985 58.200 0.079 0.000 0.949 166 S CB -0.024 63.213 63.200 0.063 0.000 0.766 166 S HN 0.274 nan 8.310 nan 0.000 0.517 167 S N 0.160 115.926 115.700 0.109 0.000 2.663 167 S HA 0.330 4.801 4.470 0.001 0.000 0.243 167 S C -0.415 174.264 174.600 0.133 0.000 1.009 167 S CA -0.734 57.536 58.200 0.116 0.000 0.988 167 S CB -0.177 63.092 63.200 0.114 0.000 0.896 167 S HN 0.632 nan 8.310 nan 0.000 0.502 168 Y N 2.743 123.082 120.300 0.065 0.000 2.442 168 Y HA 0.190 4.740 4.550 0.001 0.000 0.330 168 Y C 0.083 176.072 175.900 0.147 0.000 1.129 168 Y CA -0.895 57.260 58.100 0.091 0.000 1.365 168 Y CB 0.120 38.619 38.460 0.064 0.000 1.233 168 Y HN 0.313 nan 8.280 nan 0.000 0.529 169 Y N 6.380 126.340 120.300 -0.566 0.000 2.745 169 Y HA 0.134 4.685 4.550 0.001 0.000 0.335 169 Y C 0.937 176.748 175.900 -0.149 0.000 1.212 169 Y CA -0.303 57.604 58.100 -0.323 0.000 1.535 169 Y CB 0.353 38.600 38.460 -0.355 0.000 1.220 169 Y HN 0.788 nan 8.280 nan 0.000 0.531 170 A N 3.656 126.342 122.820 -0.222 0.000 2.121 170 A HA -0.061 4.260 4.320 0.001 0.000 0.218 170 A C 1.692 179.028 177.584 -0.413 0.000 1.154 170 A CA 1.510 53.430 52.037 -0.195 0.000 0.679 170 A CB -0.256 18.703 19.000 -0.069 0.000 0.795 170 A HN 0.631 nan 8.150 nan 0.000 0.458 171 S N -0.358 114.725 115.700 -1.028 0.000 2.601 171 S HA 0.217 4.687 4.470 0.001 0.000 0.244 171 S C 0.547 174.680 174.600 -0.778 0.000 1.001 171 S CA -0.037 57.692 58.200 -0.785 0.000 0.984 171 S CB -0.045 62.847 63.200 -0.512 0.000 0.842 171 S HN 0.503 nan 8.310 nan 0.000 0.474 172 S N 1.890 117.157 115.700 -0.722 0.000 2.559 172 S HA 0.038 4.509 4.470 0.001 0.000 0.282 172 S C 1.406 175.977 174.600 -0.047 0.000 1.336 172 S CA -0.082 58.062 58.200 -0.092 0.000 1.037 172 S CB 0.398 63.657 63.200 0.099 0.000 0.853 172 S HN 0.210 nan 8.310 nan 0.000 0.523 173 K N 1.922 122.290 120.400 -0.053 0.000 2.360 173 K HA -0.025 4.295 4.320 0.001 0.000 0.201 173 K C -0.369 175.907 176.600 -0.540 0.000 1.046 173 K CA 1.148 57.229 56.287 -0.343 0.000 0.945 173 K CB -0.279 31.911 32.500 -0.518 0.000 0.750 173 K HN 0.638 nan 8.250 nan 0.000 0.464 174 Y N 0.992 121.406 120.300 0.190 0.000 2.425 174 Y HA 0.194 4.745 4.550 0.001 0.000 0.344 174 Y C 0.179 176.236 175.900 0.262 0.000 0.969 174 Y CA -1.536 56.710 58.100 0.243 0.000 1.052 174 Y CB 1.414 40.065 38.460 0.319 0.000 1.215 174 Y HN -0.023 nan 8.280 nan 0.000 0.451 175 E N 2.510 122.891 120.200 0.302 0.000 2.242 175 E HA 0.542 4.893 4.350 0.001 0.000 0.275 175 E C -1.084 175.548 176.600 0.052 0.000 1.002 175 E CA -0.822 55.665 56.400 0.145 0.000 0.841 175 E CB 1.591 31.343 29.700 0.086 0.000 1.109 175 E HN 0.339 nan 8.360 nan 0.000 0.394 176 I N 3.675 124.136 120.570 -0.182 0.000 2.325 176 I HA 0.059 4.230 4.170 0.001 0.000 0.291 176 I C 0.994 177.066 176.117 -0.074 0.000 1.019 176 I CA -0.391 60.796 61.300 -0.188 0.000 1.302 176 I CB 0.843 38.573 38.000 -0.451 0.000 1.401 176 I HN 0.792 nan 8.210 nan 0.000 0.485 177 L N 4.314 125.533 121.223 -0.007 0.000 2.168 177 L HA 0.055 4.396 4.340 0.001 0.000 0.203 177 L C 0.717 177.579 176.870 -0.014 0.000 1.078 177 L CA 0.661 55.497 54.840 -0.007 0.000 0.780 177 L CB -0.125 41.936 42.059 0.003 0.000 0.939 177 L HN 0.779 nan 8.230 nan 0.000 0.451 178 S N -1.265 114.429 115.700 -0.009 0.000 2.565 178 S HA 0.789 5.259 4.470 0.001 0.000 0.269 178 S C -1.027 173.563 174.600 -0.015 0.000 1.153 178 S CA -0.456 57.736 58.200 -0.014 0.000 0.835 178 S CB 2.518 65.715 63.200 -0.004 0.000 1.122 178 S HN 0.091 nan 8.310 nan 0.000 0.462 179 A N 1.426 124.231 122.820 -0.024 0.000 2.466 179 A HA 0.806 5.126 4.320 0.001 0.000 0.284 179 A C -0.276 177.292 177.584 -0.026 0.000 1.049 179 A CA -0.283 51.734 52.037 -0.033 0.000 0.760 179 A CB 0.960 19.926 19.000 -0.057 0.000 1.274 179 A HN 1.712 nan 8.150 nan 0.000 0.412 180 T N -0.110 114.429 114.554 -0.026 0.000 2.924 180 T HA 0.782 5.132 4.350 0.001 0.000 0.291 180 T C -0.714 173.974 174.700 -0.021 0.000 1.045 180 T CA -0.676 61.416 62.100 -0.013 0.000 1.015 180 T CB 1.663 70.528 68.868 -0.004 0.000 1.103 180 T HN 0.938 nan 8.240 nan 0.000 0.496 181 Q N 0.676 120.483 119.800 0.012 0.000 2.292 181 Q HA 0.627 4.968 4.340 0.001 0.000 0.270 181 Q C -1.538 174.491 176.000 0.049 0.000 1.024 181 Q CA -0.918 54.907 55.803 0.037 0.000 0.768 181 Q CB 1.892 30.702 28.738 0.121 0.000 1.250 181 Q HN 0.641 nan 8.270 nan 0.000 0.447 182 T N 1.854 116.435 114.554 0.045 0.000 2.928 182 T HA 0.361 4.712 4.350 0.001 0.000 0.296 182 T C -0.698 174.030 174.700 0.046 0.000 1.000 182 T CA -0.736 61.387 62.100 0.038 0.000 0.989 182 T CB 1.701 70.581 68.868 0.020 0.000 1.005 182 T HN 0.568 nan 8.240 nan 0.000 0.442 183 R N 2.469 122.995 120.500 0.043 0.000 2.537 183 R HA 0.255 4.596 4.340 0.001 0.000 0.280 183 R C -0.461 175.849 176.300 0.016 0.000 1.058 183 R CA 0.295 56.418 56.100 0.039 0.000 1.057 183 R CB 0.432 30.750 30.300 0.030 0.000 0.973 183 R HN 0.651 nan 8.270 nan 0.000 0.438 184 Q N 1.902 121.706 119.800 0.007 0.000 2.456 184 Q HA 0.414 4.755 4.340 0.001 0.000 0.283 184 Q C -1.421 174.548 176.000 -0.052 0.000 1.084 184 Q CA -1.100 54.690 55.803 -0.022 0.000 0.801 184 Q CB 2.905 31.625 28.738 -0.030 0.000 1.434 184 Q HN 0.336 nan 8.270 nan 0.000 0.419 185 V N 2.188 122.057 119.914 -0.075 0.000 2.370 185 V HA 0.324 4.445 4.120 0.001 0.000 0.283 185 V C -0.469 175.515 176.094 -0.183 0.000 1.023 185 V CA -0.578 61.642 62.300 -0.133 0.000 0.857 185 V CB 1.362 33.122 31.823 -0.104 0.000 0.985 185 V HN 0.599 nan 8.190 nan 0.000 0.443 186 Q N 3.185 122.796 119.800 -0.315 0.000 2.348 186 Q HA 0.580 4.921 4.340 0.001 0.000 0.271 186 Q C -1.011 174.575 176.000 -0.689 0.000 1.067 186 Q CA -0.604 54.925 55.803 -0.456 0.000 0.839 186 Q CB 2.708 31.056 28.738 -0.650 0.000 1.354 186 Q HN 0.740 nan 8.270 nan 0.000 0.447 187 H N 1.035 119.809 119.070 -0.493 0.000 2.538 187 H HA 0.403 4.960 4.556 0.001 0.000 0.353 187 H C -0.824 174.138 175.328 -0.611 0.000 1.109 187 H CA -0.288 55.516 56.048 -0.406 0.000 1.192 187 H CB 1.312 30.966 29.762 -0.181 0.000 1.555 187 H HN 0.524 nan 8.280 nan 0.000 0.518 188 Y N 0.108 120.351 120.300 -0.094 0.000 2.496 188 Y HA 0.011 4.562 4.550 0.001 0.000 0.331 188 Y C 1.828 177.679 175.900 -0.082 0.000 1.140 188 Y CA -0.584 57.414 58.100 -0.170 0.000 1.166 188 Y CB 1.516 39.745 38.460 -0.385 0.000 1.249 188 Y HN 0.648 nan 8.280 nan 0.000 0.479 189 S N -0.930 114.836 115.700 0.110 0.000 2.399 189 S HA -0.230 4.241 4.470 0.001 0.000 0.231 189 S C 1.874 176.501 174.600 0.044 0.000 1.022 189 S CA 1.234 59.470 58.200 0.060 0.000 0.983 189 S CB -1.239 61.993 63.200 0.054 0.000 0.803 189 S HN 0.916 nan 8.310 nan 0.000 0.480 190 C N 0.665 119.981 119.300 0.028 0.000 2.419 190 C HA 0.300 4.761 4.460 0.001 0.000 0.281 190 C C 1.094 176.111 174.990 0.045 0.000 1.336 190 C CA -0.997 58.031 59.018 0.017 0.000 1.770 190 C CB -2.132 25.593 27.740 -0.024 0.000 1.929 190 C HN 0.655 nan 8.230 nan 0.000 0.509 191 C N -0.009 119.335 119.300 0.073 0.000 2.985 191 C HA 0.497 4.958 4.460 0.001 0.000 0.314 191 C C -1.349 173.738 174.990 0.162 0.000 1.215 191 C CA -0.534 58.559 59.018 0.125 0.000 1.414 191 C CB 1.623 29.472 27.740 0.182 0.000 1.842 191 C HN 0.271 nan 8.230 nan 0.000 0.477 192 P HA 0.027 nan 4.420 nan 0.000 0.227 192 P C 0.057 177.523 177.300 0.277 0.000 1.161 192 P CA 0.990 64.201 63.100 0.185 0.000 0.788 192 P CB 0.422 32.206 31.700 0.140 0.000 0.822 193 E N 2.084 122.453 120.200 0.281 0.000 2.383 193 E HA 0.197 4.547 4.350 0.001 0.000 0.264 193 E C -2.115 174.522 176.600 0.061 0.000 1.050 193 E CA -1.921 54.621 56.400 0.237 0.000 0.896 193 E CB -0.392 29.450 29.700 0.238 0.000 0.982 193 E HN 0.270 nan 8.360 nan 0.000 0.424 194 P HA 0.121 nan 4.420 nan 0.000 0.278 194 P C -1.260 175.774 177.300 -0.444 0.000 1.238 194 P CA -0.181 62.569 63.100 -0.583 0.000 0.794 194 P CB 0.473 31.839 31.700 -0.558 0.000 0.955 195 Y N 1.043 121.085 120.300 -0.430 0.000 2.429 195 Y HA 0.384 4.935 4.550 0.001 0.000 0.342 195 Y C 0.521 176.306 175.900 -0.193 0.000 1.004 195 Y CA -0.828 57.148 58.100 -0.208 0.000 1.075 195 Y CB 1.526 39.967 38.460 -0.032 0.000 1.214 195 Y HN 0.145 nan 8.280 nan 0.000 0.455 196 I N 3.037 123.600 120.570 -0.012 0.000 2.412 196 I HA 0.315 4.486 4.170 0.001 0.000 0.296 196 I C -0.499 175.666 176.117 0.080 0.000 0.987 196 I CA -0.854 60.441 61.300 -0.009 0.000 1.180 196 I CB 1.175 39.155 38.000 -0.032 0.000 1.340 196 I HN 0.722 nan 8.210 nan 0.000 0.455 197 D N 4.195 124.634 120.400 0.066 0.000 2.531 197 D HA 0.621 5.261 4.640 0.001 0.000 0.244 197 D C -1.258 175.115 176.300 0.123 0.000 1.090 197 D CA -0.641 53.433 54.000 0.123 0.000 0.989 197 D CB 2.093 42.954 40.800 0.102 0.000 1.433 197 D HN 0.126 nan 8.370 nan 0.000 0.492 198 V N 1.175 121.206 119.914 0.197 0.000 2.409 198 V HA 0.411 4.531 4.120 0.001 0.000 0.291 198 V C -0.588 175.614 176.094 0.181 0.000 1.020 198 V CA -0.857 61.558 62.300 0.191 0.000 0.848 198 V CB 1.034 33.016 31.823 0.265 0.000 0.990 198 V HN 0.626 nan 8.190 nan 0.000 0.430 199 N N 3.963 122.715 118.700 0.085 0.000 2.419 199 N HA 0.415 5.155 4.740 0.001 0.000 0.264 199 N C -0.955 174.544 175.510 -0.018 0.000 1.031 199 N CA -0.352 52.715 53.050 0.029 0.000 0.951 199 N CB 1.380 39.871 38.487 0.006 0.000 1.101 199 N HN 0.599 nan 8.380 nan 0.000 0.488 200 L N 4.970 126.141 121.223 -0.086 0.000 2.265 200 L HA 0.548 4.888 4.340 0.001 0.000 0.289 200 L C -1.350 175.439 176.870 -0.136 0.000 1.033 200 L CA -0.546 54.177 54.840 -0.196 0.000 0.814 200 L CB 1.057 42.862 42.059 -0.424 0.000 1.203 200 L HN 0.283 nan 8.230 nan 0.000 0.423 201 V N 6.163 126.028 119.914 -0.080 0.000 2.378 201 V HA 0.528 4.648 4.120 0.001 0.000 0.288 201 V C -0.424 175.666 176.094 -0.006 0.000 1.016 201 V CA -0.610 61.677 62.300 -0.022 0.000 0.840 201 V CB 1.710 33.533 31.823 -0.000 0.000 0.994 201 V HN 0.520 nan 8.190 nan 0.000 0.431 202 V N 5.009 124.951 119.914 0.047 0.000 2.487 202 V HA 0.493 4.613 4.120 0.001 0.000 0.298 202 V C -0.097 176.130 176.094 0.222 0.000 1.028 202 V CA -0.875 61.478 62.300 0.088 0.000 0.860 202 V CB 1.912 33.762 31.823 0.045 0.000 0.991 202 V HN 0.834 nan 8.190 nan 0.000 0.427 203 K N 5.429 125.930 120.400 0.168 0.000 2.235 203 K HA 0.731 5.052 4.320 0.001 0.000 0.266 203 K C -1.318 175.407 176.600 0.208 0.000 0.980 203 K CA -0.416 55.956 56.287 0.141 0.000 0.849 203 K CB 1.247 33.769 32.500 0.036 0.000 1.098 203 K HN 0.634 nan 8.250 nan 0.000 0.445 204 F N 1.163 121.102 119.950 -0.019 0.000 2.662 204 F HA 0.645 5.172 4.527 0.001 0.000 0.312 204 F C -1.293 174.532 175.800 0.043 0.000 1.113 204 F CA -1.216 56.783 58.000 -0.002 0.000 0.951 204 F CB 1.211 40.205 39.000 -0.011 0.000 1.344 204 F HN 0.538 nan 8.300 nan 0.000 0.462 205 R N -0.064 120.534 120.500 0.164 0.000 2.734 205 R HA 0.430 4.771 4.340 0.001 0.000 0.271 205 R C -1.704 174.771 176.300 0.292 0.000 1.021 205 R CA -1.092 55.074 56.100 0.109 0.000 0.893 205 R CB 1.644 31.952 30.300 0.013 0.000 1.244 205 R HN 0.743 nan 8.270 nan 0.000 0.464 206 E N 1.945 122.287 120.200 0.236 0.000 2.465 206 E HA -0.031 4.319 4.350 0.001 0.000 0.260 206 E C -0.160 176.464 176.600 0.041 0.000 0.980 206 E CA 0.144 56.610 56.400 0.110 0.000 0.927 206 E CB 0.861 30.590 29.700 0.048 0.000 0.934 206 E HN 0.272 nan 8.360 nan 0.000 0.459 207 R N 0.000 120.488 120.500 -0.020 0.000 2.786 207 R HA 0.000 4.341 4.340 0.001 0.000 0.208 207 R CA 0.000 56.094 56.100 -0.010 0.000 0.921 207 R CB 0.000 30.281 30.300 -0.032 0.000 0.687 207 R HN 0.000 nan 8.270 nan 0.000 0.535