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 2b67_1_B DATA FIRST_RESID 2 DATA SEQUENCE KFLELNKKRH ATKHFTDKLV DPKDVRTAIE IATLAPSAHN SQPWKFVVVR DATA SEQUENCE EKNAELAKLA YGSNFEQVSS APVTIALFTD TDLAKRARKI ARVGGANNFS DATA SEQUENCE EEQLQYFXKN LPAEFARYSE QQVSDYLALN AGLVAXNLVL ALTDQGIGSN DATA SEQUENCE IILGFDKSKV NEVLEIEDRF RPELLITVGY TDEKLEPSYR LPVDEIIEKR 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.674 176.600 0.124 0.000 0.988 2 K CA 0.000 56.337 56.287 0.083 0.000 0.838 2 K CB 0.000 32.532 32.500 0.054 0.000 1.064 3 F N 1.897 121.839 119.950 -0.013 0.000 2.186 3 F HA -0.091 4.434 4.527 -0.002 0.000 0.299 3 F C 1.865 177.652 175.800 -0.022 0.000 1.090 3 F CA 0.919 58.908 58.000 -0.017 0.000 1.307 3 F CB 0.078 39.068 39.000 -0.016 0.000 1.019 3 F HN 0.170 nan 8.300 nan 0.000 0.489 4 L N 0.994 122.186 121.223 -0.051 0.000 2.013 4 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 4 L C 2.349 179.126 176.870 -0.154 0.000 1.073 4 L CA 2.558 57.314 54.840 -0.140 0.000 0.753 4 L CB -1.355 40.677 42.059 -0.045 0.000 0.890 4 L HN 0.408 nan 8.230 nan 0.000 0.432 5 E N -0.679 119.473 120.200 -0.081 0.000 2.051 5 E HA -0.253 4.096 4.350 -0.002 0.000 0.192 5 E C 2.349 178.889 176.600 -0.100 0.000 0.991 5 E CA 1.532 57.893 56.400 -0.067 0.000 0.799 5 E CB -0.369 29.319 29.700 -0.021 0.000 0.748 5 E HN 0.611 nan 8.360 nan 0.000 0.449 6 L N 1.113 122.272 121.223 -0.107 0.000 2.013 6 L HA -0.248 4.090 4.340 -0.002 0.000 0.212 6 L C 2.268 179.004 176.870 -0.224 0.000 1.073 6 L CA 1.604 56.371 54.840 -0.121 0.000 0.753 6 L CB -0.534 41.495 42.059 -0.050 0.000 0.890 6 L HN 0.329 nan 8.230 nan 0.000 0.432 7 N N 0.187 118.664 118.700 -0.371 0.000 2.104 7 N HA -0.232 4.507 4.740 -0.002 0.000 0.190 7 N C 1.688 177.027 175.510 -0.284 0.000 1.024 7 N CA 1.434 54.255 53.050 -0.381 0.000 0.853 7 N CB -0.078 38.113 38.487 -0.494 0.000 1.008 7 N HN 0.393 nan 8.380 nan 0.000 0.424 8 K N 1.025 121.289 120.400 -0.227 0.000 2.280 8 K HA -0.103 4.216 4.320 -0.002 0.000 0.202 8 K C 1.677 178.140 176.600 -0.228 0.000 1.047 8 K CA 0.890 57.070 56.287 -0.179 0.000 0.942 8 K CB 0.095 32.538 32.500 -0.096 0.000 0.739 8 K HN 0.362 nan 8.250 nan 0.000 0.457 9 K N 0.381 120.651 120.400 -0.217 0.000 2.374 9 K HA 0.057 4.376 4.320 -0.002 0.000 0.196 9 K C 0.541 176.940 176.600 -0.335 0.000 1.023 9 K CA -0.205 55.963 56.287 -0.199 0.000 1.103 9 K CB 0.348 32.822 32.500 -0.045 0.000 0.848 9 K HN -0.118 nan 8.250 nan 0.000 0.528 10 R N 1.698 121.961 120.500 -0.395 0.000 2.298 10 R HA 0.136 4.475 4.340 -0.002 0.000 0.310 10 R C -1.284 174.705 176.300 -0.520 0.000 1.068 10 R CA 0.028 55.936 56.100 -0.320 0.000 0.957 10 R CB 0.378 30.556 30.300 -0.204 0.000 1.003 10 R HN 0.277 nan 8.270 nan 0.000 0.454 11 H N 0.764 119.818 119.070 -0.027 0.000 2.865 11 H HA 0.369 4.924 4.556 -0.002 0.000 0.372 11 H C -0.700 174.613 175.328 -0.025 0.000 1.173 11 H CA -0.637 55.395 56.048 -0.026 0.000 1.147 11 H CB 1.928 31.674 29.762 -0.026 0.000 1.805 11 H HN 0.745 nan 8.280 nan 0.000 0.553 12 A N 1.756 124.643 122.820 0.112 0.000 2.457 12 A HA 0.278 4.597 4.320 -0.002 0.000 0.298 12 A C 0.358 177.943 177.584 0.000 0.000 1.288 12 A CA 0.084 52.148 52.037 0.044 0.000 0.956 12 A CB -0.737 18.282 19.000 0.031 0.000 1.135 12 A HN 0.593 nan 8.150 nan 0.000 0.535 13 T N 1.118 115.652 114.554 -0.033 0.000 2.799 13 T HA 0.477 4.826 4.350 -0.002 0.000 0.286 13 T C 0.542 175.014 174.700 -0.379 0.000 0.973 13 T CA -0.413 61.576 62.100 -0.185 0.000 1.035 13 T CB 0.790 69.550 68.868 -0.180 0.000 0.932 13 T HN 0.605 nan 8.240 nan 0.000 0.469 14 K N 2.012 122.109 120.400 -0.506 0.000 2.425 14 K HA 0.204 4.523 4.320 -0.002 0.000 0.201 14 K C -0.390 175.611 176.600 -0.998 0.000 1.128 14 K CA -0.042 55.871 56.287 -0.623 0.000 1.000 14 K CB 0.562 32.775 32.500 -0.479 0.000 0.961 14 K HN 0.710 nan 8.250 nan 0.000 0.555 15 H N -0.917 117.802 119.070 -0.586 0.000 2.589 15 H HA 0.382 4.937 4.556 -0.002 0.000 0.351 15 H C -1.223 173.793 175.328 -0.520 0.000 1.074 15 H CA -0.683 55.116 56.048 -0.415 0.000 1.203 15 H CB 1.108 30.769 29.762 -0.168 0.000 1.558 15 H HN -0.160 nan 8.280 nan 0.000 0.522 16 F N 0.511 120.529 119.950 0.114 0.000 2.538 16 F HA 0.405 4.931 4.527 -0.002 0.000 0.325 16 F C 1.017 176.871 175.800 0.090 0.000 1.066 16 F CA -1.016 57.035 58.000 0.085 0.000 0.946 16 F CB 1.773 40.803 39.000 0.050 0.000 1.199 16 F HN 0.514 nan 8.300 nan 0.000 0.473 17 T N -2.991 111.737 114.554 0.289 0.000 2.732 17 T HA 0.134 4.483 4.350 -0.002 0.000 0.287 17 T C 0.441 175.243 174.700 0.170 0.000 0.993 17 T CA -0.586 61.623 62.100 0.182 0.000 0.966 17 T CB 0.645 69.595 68.868 0.137 0.000 1.047 17 T HN 0.558 nan 8.240 nan 0.000 0.527 18 D N -0.673 119.787 120.400 0.100 0.000 2.340 18 D HA 0.068 4.706 4.640 -0.002 0.000 0.220 18 D C 0.632 176.965 176.300 0.055 0.000 1.039 18 D CA 0.143 54.185 54.000 0.071 0.000 0.866 18 D CB 0.081 40.907 40.800 0.043 0.000 0.913 18 D HN 0.567 nan 8.370 nan 0.000 0.523 19 K N 1.592 122.023 120.400 0.053 0.000 2.484 19 K HA 0.023 4.342 4.320 -0.002 0.000 0.280 19 K C 0.196 176.849 176.600 0.089 0.000 1.013 19 K CA -0.097 56.188 56.287 -0.004 0.000 1.029 19 K CB 0.530 32.910 32.500 -0.200 0.000 0.902 19 K HN -0.031 nan 8.250 nan 0.000 0.481 20 L N 3.856 125.108 121.223 0.048 0.000 2.461 20 L HA 0.090 4.429 4.340 -0.002 0.000 0.272 20 L C -0.182 176.790 176.870 0.169 0.000 1.197 20 L CA -0.638 54.246 54.840 0.074 0.000 0.836 20 L CB 0.943 43.020 42.059 0.031 0.000 1.105 20 L HN 0.382 nan 8.230 nan 0.000 0.477 21 V N 1.526 121.512 119.914 0.120 0.000 2.350 21 V HA 0.105 4.223 4.120 -0.002 0.000 0.276 21 V C -0.056 176.068 176.094 0.050 0.000 1.028 21 V CA -0.616 61.750 62.300 0.110 0.000 0.860 21 V CB 1.328 33.138 31.823 -0.022 0.000 0.990 21 V HN 0.623 nan 8.190 nan 0.000 0.453 22 D N 7.494 127.935 120.400 0.068 0.000 2.371 22 D HA 0.193 4.832 4.640 -0.002 0.000 0.256 22 D C -1.488 174.814 176.300 0.003 0.000 1.193 22 D CA -1.956 52.064 54.000 0.033 0.000 0.881 22 D CB 1.997 42.824 40.800 0.044 0.000 1.143 22 D HN 0.209 nan 8.370 nan 0.000 0.473 23 P HA -0.162 nan 4.420 nan 0.000 0.219 23 P C 1.173 178.458 177.300 -0.026 0.000 1.146 23 P CA 1.118 64.205 63.100 -0.022 0.000 0.808 23 P CB 0.197 31.885 31.700 -0.020 0.000 0.779 24 K N -0.027 120.363 120.400 -0.017 0.000 2.097 24 K HA -0.172 4.147 4.320 -0.002 0.000 0.206 24 K C 1.330 177.914 176.600 -0.025 0.000 1.049 24 K CA 1.656 57.931 56.287 -0.020 0.000 0.933 24 K CB -0.378 32.116 32.500 -0.011 0.000 0.717 24 K HN -0.001 nan 8.250 nan 0.000 0.442 25 D N 0.400 120.789 120.400 -0.018 0.000 2.117 25 D HA -0.127 4.512 4.640 -0.002 0.000 0.198 25 D C 2.023 178.291 176.300 -0.053 0.000 0.982 25 D CA 0.944 54.929 54.000 -0.024 0.000 0.828 25 D CB -0.243 40.556 40.800 -0.001 0.000 0.967 25 D HN 0.038 nan 8.370 nan 0.000 0.464 26 V N 1.077 120.955 119.914 -0.060 0.000 2.287 26 V HA -0.249 3.870 4.120 -0.002 0.000 0.248 26 V C 2.597 178.632 176.094 -0.097 0.000 1.053 26 V CA 1.792 64.043 62.300 -0.080 0.000 1.027 26 V CB -0.470 31.311 31.823 -0.071 0.000 0.646 26 V HN 0.127 nan 8.190 nan 0.000 0.447 27 R N -0.243 120.209 120.500 -0.080 0.000 2.091 27 R HA -0.181 4.158 4.340 -0.002 0.000 0.238 27 R C 2.328 178.566 176.300 -0.102 0.000 1.136 27 R CA 2.192 58.238 56.100 -0.090 0.000 0.959 27 R CB -0.499 29.764 30.300 -0.061 0.000 0.856 27 R HN 0.536 nan 8.270 nan 0.000 0.437 28 T N 0.373 114.880 114.554 -0.079 0.000 2.777 28 T HA -0.067 4.282 4.350 -0.002 0.000 0.266 28 T C 1.764 176.406 174.700 -0.096 0.000 1.040 28 T CA 1.272 63.328 62.100 -0.074 0.000 1.141 28 T CB -0.233 68.606 68.868 -0.048 0.000 0.868 28 T HN 0.471 nan 8.240 nan 0.000 0.444 29 A N 0.874 123.631 122.820 -0.106 0.000 1.969 29 A HA 0.031 4.350 4.320 -0.002 0.000 0.218 29 A C 2.247 179.717 177.584 -0.190 0.000 1.169 29 A CA 1.042 53.007 52.037 -0.121 0.000 0.635 29 A CB -0.668 18.267 19.000 -0.108 0.000 0.810 29 A HN 0.521 nan 8.150 nan 0.000 0.445 30 I N -0.890 119.527 120.570 -0.255 0.000 2.286 30 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 30 I C 2.513 178.403 176.117 -0.378 0.000 1.104 30 I CA 1.569 62.594 61.300 -0.458 0.000 1.397 30 I CB -0.261 37.400 38.000 -0.565 0.000 1.072 30 I HN 0.511 nan 8.210 nan 0.000 0.417 31 E N 1.556 121.621 120.200 -0.226 0.000 2.085 31 E HA -0.240 4.108 4.350 -0.002 0.000 0.194 31 E C 2.281 178.812 176.600 -0.115 0.000 0.994 31 E CA 1.522 57.837 56.400 -0.141 0.000 0.801 31 E CB -0.016 29.630 29.700 -0.090 0.000 0.743 31 E HN 0.451 nan 8.360 nan 0.000 0.453 32 I N 0.730 121.231 120.570 -0.114 0.000 2.252 32 I HA -0.236 3.932 4.170 -0.002 0.000 0.245 32 I C 2.619 178.675 176.117 -0.103 0.000 1.102 32 I CA 0.841 62.090 61.300 -0.084 0.000 1.385 32 I CB -0.448 37.511 38.000 -0.067 0.000 1.064 32 I HN 0.195 nan 8.210 nan 0.000 0.414 33 A N 1.090 123.811 122.820 -0.166 0.000 1.892 33 A HA -0.280 4.039 4.320 -0.002 0.000 0.218 33 A C 2.359 179.813 177.584 -0.216 0.000 1.188 33 A CA 2.718 54.636 52.037 -0.199 0.000 0.631 33 A CB -1.359 17.473 19.000 -0.280 0.000 0.822 33 A HN 0.542 nan 8.150 nan 0.000 0.447 34 T N -1.843 112.578 114.554 -0.222 0.000 3.160 34 T HA 0.167 4.516 4.350 -0.002 0.000 0.257 34 T C 1.450 176.233 174.700 0.138 0.000 1.147 34 T CA 0.776 62.841 62.100 -0.059 0.000 1.064 34 T CB -0.536 68.387 68.868 0.092 0.000 0.949 34 T HN 0.333 nan 8.240 nan 0.000 0.526 35 L N 0.810 122.062 121.223 0.049 0.000 2.353 35 L HA 0.142 4.480 4.340 -0.002 0.000 0.220 35 L C 1.962 178.897 176.870 0.108 0.000 1.133 35 L CA 0.050 54.936 54.840 0.076 0.000 0.798 35 L CB -1.086 40.986 42.059 0.022 0.000 0.922 35 L HN 0.399 nan 8.230 nan 0.000 0.445 36 A N 1.278 124.154 122.820 0.093 0.000 2.587 36 A HA 0.153 4.471 4.320 -0.002 0.000 0.233 36 A C -1.833 175.910 177.584 0.265 0.000 1.049 36 A CA -0.771 51.339 52.037 0.123 0.000 0.754 36 A CB -0.608 18.404 19.000 0.020 0.000 0.977 36 A HN 0.048 nan 8.150 nan 0.000 0.509 37 P HA 0.366 nan 4.420 nan 0.000 0.274 37 P C -0.463 177.012 177.300 0.292 0.000 1.246 37 P CA -0.173 63.054 63.100 0.212 0.000 0.795 37 P CB 1.093 32.867 31.700 0.124 0.000 1.006 38 S N -1.419 114.414 115.700 0.222 0.000 2.588 38 S HA 0.693 5.161 4.470 -0.002 0.000 0.275 38 S C -0.543 174.106 174.600 0.082 0.000 1.130 38 S CA -1.025 57.266 58.200 0.152 0.000 0.855 38 S CB 1.131 64.345 63.200 0.024 0.000 1.116 38 S HN 0.608 nan 8.310 nan 0.000 0.472 39 A N 0.972 123.782 122.820 -0.018 0.000 2.567 39 A HA 0.393 4.711 4.320 -0.002 0.000 0.240 39 A C 0.625 178.339 177.584 0.218 0.000 1.053 39 A CA 0.632 52.651 52.037 -0.030 0.000 0.755 39 A CB -1.323 17.586 19.000 -0.152 0.000 0.978 39 A HN 1.486 nan 8.150 nan 0.000 0.507 40 H N 0.269 119.488 119.070 0.249 0.000 3.141 40 H HA -0.218 4.336 4.556 -0.002 0.000 0.260 40 H C 0.836 176.355 175.328 0.317 0.000 1.132 40 H CA 1.165 57.371 56.048 0.264 0.000 1.171 40 H CB -1.675 28.261 29.762 0.289 0.000 1.274 40 H HN 1.055 nan 8.280 nan 0.000 0.329 41 N N -0.413 118.496 118.700 0.348 0.000 2.721 41 N HA -0.222 4.517 4.740 -0.002 0.000 0.249 41 N C 1.070 176.789 175.510 0.348 0.000 1.072 41 N CA 1.035 54.283 53.050 0.331 0.000 0.710 41 N CB -0.907 37.822 38.487 0.404 0.000 0.993 41 N HN 0.701 nan 8.380 nan 0.000 0.547 42 S N 0.000 115.899 115.700 0.331 0.000 2.522 42 S HA -0.160 4.309 4.470 -0.002 0.000 0.227 42 S C 0.765 175.325 174.600 -0.067 0.000 0.986 42 S CA 0.710 59.085 58.200 0.292 0.000 0.929 42 S CB -0.347 63.150 63.200 0.495 0.000 0.769 42 S HN 0.625 nan 8.310 nan 0.000 0.529 43 Q N 0.760 120.341 119.800 -0.366 0.000 2.402 43 Q HA -0.128 4.210 4.340 -0.002 0.000 0.356 43 Q C -2.033 173.266 176.000 -1.169 0.000 1.344 43 Q CA 0.463 55.552 55.803 -1.189 0.000 1.062 43 Q CB -2.055 26.301 28.738 -0.637 0.000 1.268 43 Q HN 0.498 nan 8.270 nan 0.000 0.383 44 P HA 0.071 nan 4.420 nan 0.000 0.235 44 P C -0.949 176.344 177.300 -0.011 0.000 1.725 44 P CA 0.142 63.100 63.100 -0.238 0.000 0.894 44 P CB -0.941 30.731 31.700 -0.047 0.000 1.704 45 W N -0.457 120.947 121.300 0.173 0.000 2.719 45 W HA 0.748 5.407 4.660 -0.001 0.000 0.352 45 W C -0.598 175.991 176.519 0.116 0.000 1.085 45 W CA -1.671 55.728 57.345 0.091 0.000 1.187 45 W CB 1.082 30.528 29.460 -0.023 0.000 1.417 45 W HN -0.242 nan 8.180 nan 0.000 0.557 46 K N 1.917 122.467 120.400 0.251 0.000 2.507 46 K HA 0.497 4.816 4.320 -0.002 0.000 0.251 46 K C -2.073 174.504 176.600 -0.037 0.000 0.943 46 K CA -0.680 55.676 56.287 0.115 0.000 0.794 46 K CB 1.172 33.563 32.500 -0.182 0.000 1.188 46 K HN 0.500 nan 8.250 nan 0.000 0.428 47 F N 3.445 123.454 119.950 0.097 0.000 2.385 47 F HA 0.288 4.814 4.527 -0.002 0.000 0.360 47 F C -0.045 175.769 175.800 0.023 0.000 1.122 47 F CA -0.750 57.289 58.000 0.064 0.000 1.090 47 F CB 1.716 40.723 39.000 0.011 0.000 1.150 47 F HN 0.048 nan 8.300 nan 0.000 0.472 48 V N 5.173 125.195 119.914 0.180 0.000 2.304 48 V HA 0.224 4.343 4.120 -0.002 0.000 0.269 48 V C -0.163 175.976 176.094 0.075 0.000 1.036 48 V CA -0.781 61.574 62.300 0.093 0.000 0.840 48 V CB 1.089 32.972 31.823 0.100 0.000 1.036 48 V HN 0.445 nan 8.190 nan 0.000 0.466 49 V N 6.466 126.405 119.914 0.041 0.000 2.356 49 V HA 0.167 4.286 4.120 -0.002 0.000 0.258 49 V C 0.279 176.364 176.094 -0.016 0.000 1.065 49 V CA -0.259 62.047 62.300 0.010 0.000 0.935 49 V CB 1.191 33.013 31.823 -0.002 0.000 1.061 49 V HN 0.609 nan 8.190 nan 0.000 0.484 50 V N 7.521 127.418 119.914 -0.029 0.000 2.368 50 V HA 0.363 4.482 4.120 -0.002 0.000 0.266 50 V C 1.017 177.076 176.094 -0.058 0.000 1.045 50 V CA -0.177 62.098 62.300 -0.042 0.000 0.899 50 V CB 0.650 32.444 31.823 -0.049 0.000 1.006 50 V HN 0.859 nan 8.190 nan 0.000 0.470 51 R N 2.323 122.794 120.500 -0.048 0.000 2.412 51 R HA 0.233 4.572 4.340 -0.002 0.000 0.212 51 R C 1.058 177.332 176.300 -0.043 0.000 0.878 51 R CA 0.010 56.079 56.100 -0.051 0.000 1.022 51 R CB 0.911 31.185 30.300 -0.043 0.000 1.265 51 R HN 0.650 nan 8.270 nan 0.000 0.620 52 E N 0.764 120.943 120.200 -0.035 0.000 2.372 52 E HA 0.079 4.428 4.350 -0.002 0.000 0.201 52 E C 0.732 177.317 176.600 -0.025 0.000 0.938 52 E CA 0.325 56.708 56.400 -0.027 0.000 0.944 52 E CB 0.555 30.242 29.700 -0.021 0.000 0.937 52 E HN -0.003 nan 8.360 nan 0.000 0.495 53 K N 0.853 121.236 120.400 -0.027 0.000 2.437 53 K HA 0.119 4.438 4.320 -0.002 0.000 0.205 53 K C 0.806 177.385 176.600 -0.034 0.000 1.026 53 K CA -0.089 56.185 56.287 -0.022 0.000 1.153 53 K CB 0.310 32.802 32.500 -0.012 0.000 0.863 53 K HN -0.010 nan 8.250 nan 0.000 0.502 54 N N 1.361 120.029 118.700 -0.052 0.000 2.069 54 N HA -0.218 4.521 4.740 -0.002 0.000 0.191 54 N C 1.715 177.174 175.510 -0.086 0.000 1.031 54 N CA 1.542 54.544 53.050 -0.080 0.000 0.852 54 N CB -0.258 38.170 38.487 -0.099 0.000 1.018 54 N HN 0.194 nan 8.380 nan 0.000 0.423 55 A N 0.801 123.584 122.820 -0.063 0.000 1.908 55 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 55 A C 2.170 179.751 177.584 -0.005 0.000 1.181 55 A CA 1.740 53.747 52.037 -0.049 0.000 0.627 55 A CB -0.652 18.342 19.000 -0.011 0.000 0.818 55 A HN 0.432 nan 8.150 nan 0.000 0.445 56 E N -0.817 119.388 120.200 0.008 0.000 2.072 56 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 56 E C 1.904 178.522 176.600 0.030 0.000 0.982 56 E CA 1.033 57.453 56.400 0.034 0.000 0.803 56 E CB -0.179 29.538 29.700 0.027 0.000 0.755 56 E HN 0.416 nan 8.360 nan 0.000 0.453 57 L N 1.077 122.296 121.223 -0.007 0.000 2.042 57 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 57 L C 2.244 179.096 176.870 -0.030 0.000 1.076 57 L CA 2.258 57.082 54.840 -0.027 0.000 0.749 57 L CB -0.857 41.161 42.059 -0.069 0.000 0.893 57 L HN 0.179 nan 8.230 nan 0.000 0.432 58 A N -0.854 121.926 122.820 -0.067 0.000 2.024 58 A HA -0.260 4.059 4.320 -0.002 0.000 0.220 58 A C 2.274 179.950 177.584 0.153 0.000 1.164 58 A CA 1.966 53.932 52.037 -0.119 0.000 0.643 58 A CB -0.582 18.164 19.000 -0.422 0.000 0.806 58 A HN 0.568 nan 8.150 nan 0.000 0.451 59 K N -0.481 120.058 120.400 0.232 0.000 2.283 59 K HA 0.069 4.388 4.320 -0.002 0.000 0.202 59 K C 1.355 178.083 176.600 0.213 0.000 1.048 59 K CA 0.843 57.322 56.287 0.319 0.000 0.948 59 K CB -0.222 32.404 32.500 0.210 0.000 0.742 59 K HN 0.495 nan 8.250 nan 0.000 0.458 60 L N 0.472 121.775 121.223 0.134 0.000 2.492 60 L HA 0.081 4.420 4.340 -0.002 0.000 0.223 60 L C 0.789 177.646 176.870 -0.021 0.000 1.132 60 L CA -0.394 54.494 54.840 0.080 0.000 0.850 60 L CB -0.054 42.052 42.059 0.078 0.000 0.966 60 L HN 0.012 nan 8.230 nan 0.000 0.454 61 A N -0.362 122.483 122.820 0.042 0.000 2.289 61 A HA 0.435 4.754 4.320 -0.002 0.000 0.298 61 A C -0.879 176.777 177.584 0.119 0.000 1.208 61 A CA -0.348 51.684 52.037 -0.008 0.000 0.845 61 A CB -0.087 18.931 19.000 0.030 0.000 1.125 61 A HN 0.171 nan 8.150 nan 0.000 0.517 62 Y N 2.196 122.599 120.300 0.172 0.000 2.346 62 Y HA 0.387 4.936 4.550 -0.002 0.000 0.330 62 Y C 1.690 177.661 175.900 0.117 0.000 1.178 62 Y CA 0.499 58.671 58.100 0.120 0.000 1.331 62 Y CB 0.775 39.282 38.460 0.079 0.000 1.253 62 Y HN 1.231 nan 8.280 nan 0.000 0.529 63 G N 1.440 110.398 108.800 0.264 0.000 2.651 63 G HA2 -0.467 3.491 3.960 -0.002 0.000 0.315 63 G HA3 -0.467 3.491 3.960 -0.002 0.000 0.315 63 G C 1.311 176.321 174.900 0.184 0.000 1.258 63 G CA 0.863 46.064 45.100 0.169 0.000 1.002 63 G HN 1.028 nan 8.290 nan 0.000 0.551 64 S N 0.879 116.666 115.700 0.146 0.000 2.469 64 S HA -0.118 4.350 4.470 -0.002 0.000 0.238 64 S C 1.944 176.623 174.600 0.132 0.000 0.998 64 S CA 1.871 60.150 58.200 0.132 0.000 0.957 64 S CB -0.390 62.863 63.200 0.088 0.000 0.764 64 S HN 0.644 nan 8.310 nan 0.000 0.514 65 N N 1.040 119.826 118.700 0.143 0.000 2.309 65 N HA -0.050 4.689 4.740 -0.002 0.000 0.182 65 N C 1.209 176.785 175.510 0.109 0.000 1.018 65 N CA 1.133 54.247 53.050 0.107 0.000 0.876 65 N CB -0.743 37.807 38.487 0.105 0.000 0.972 65 N HN 0.608 nan 8.380 nan 0.000 0.434 66 F N 2.295 122.274 119.950 0.049 0.000 2.091 66 F HA -0.211 4.315 4.527 -0.002 0.000 0.299 66 F C 2.010 177.833 175.800 0.038 0.000 1.103 66 F CA 1.634 59.659 58.000 0.042 0.000 1.228 66 F CB -0.070 38.964 39.000 0.057 0.000 0.984 66 F HN -0.075 nan 8.300 nan 0.000 0.477 67 E N 0.100 120.351 120.200 0.084 0.000 2.106 67 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 67 E C 2.202 178.770 176.600 -0.052 0.000 0.984 67 E CA 1.378 57.776 56.400 -0.003 0.000 0.806 67 E CB -0.327 29.459 29.700 0.144 0.000 0.750 67 E HN 0.582 nan 8.360 nan 0.000 0.458 68 Q N -0.053 119.736 119.800 -0.019 0.000 2.030 68 Q HA -0.145 4.194 4.340 -0.002 0.000 0.204 68 Q C 2.243 178.241 176.000 -0.004 0.000 0.986 68 Q CA 1.706 57.531 55.803 0.038 0.000 0.843 68 Q CB -0.153 28.606 28.738 0.036 0.000 0.904 68 Q HN 0.186 nan 8.270 nan 0.000 0.420 69 V N 0.446 120.297 119.914 -0.106 0.000 2.515 69 V HA -0.223 3.896 4.120 -0.002 0.000 0.250 69 V C 2.155 178.114 176.094 -0.224 0.000 1.058 69 V CA 1.765 63.965 62.300 -0.167 0.000 1.064 69 V CB -0.438 31.278 31.823 -0.178 0.000 0.675 69 V HN 0.274 nan 8.190 nan 0.000 0.461 70 S N 0.314 115.817 115.700 -0.328 0.000 2.368 70 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 70 S C 2.198 176.708 174.600 -0.151 0.000 1.029 70 S CA 1.755 59.770 58.200 -0.308 0.000 0.988 70 S CB -0.198 62.722 63.200 -0.467 0.000 0.838 70 S HN 0.653 nan 8.310 nan 0.000 0.462 71 S N 1.499 117.152 115.700 -0.077 0.000 2.425 71 S HA 0.300 4.768 4.470 -0.002 0.000 0.225 71 S C 0.976 175.559 174.600 -0.028 0.000 1.024 71 S CA 0.289 58.504 58.200 0.025 0.000 0.951 71 S CB -0.212 63.082 63.200 0.156 0.000 0.796 71 S HN 0.569 nan 8.310 nan 0.000 0.498 72 A N 3.422 126.142 122.820 -0.166 0.000 2.524 72 A HA 0.300 4.619 4.320 -0.002 0.000 0.250 72 A C -0.864 176.488 177.584 -0.388 0.000 1.078 72 A CA -1.151 50.522 52.037 -0.606 0.000 0.761 72 A CB 0.039 18.633 19.000 -0.677 0.000 1.012 72 A HN 0.185 nan 8.150 nan 0.000 0.500 73 P HA -0.043 nan 4.420 nan 0.000 0.218 73 P C 0.153 177.335 177.300 -0.196 0.000 1.149 73 P CA 1.095 64.070 63.100 -0.209 0.000 0.817 73 P CB 0.006 31.619 31.700 -0.145 0.000 0.785 74 V N -0.728 119.032 119.914 -0.257 0.000 2.789 74 V HA 0.454 4.573 4.120 -0.002 0.000 0.311 74 V C -0.069 175.900 176.094 -0.209 0.000 1.073 74 V CA -0.568 61.618 62.300 -0.191 0.000 0.921 74 V CB 2.118 33.849 31.823 -0.155 0.000 1.009 74 V HN 0.067 nan 8.190 nan 0.000 0.426 75 T N 3.661 118.123 114.554 -0.153 0.000 2.848 75 T HA 0.710 5.059 4.350 -0.002 0.000 0.285 75 T C -0.844 173.800 174.700 -0.093 0.000 0.995 75 T CA -0.442 61.574 62.100 -0.140 0.000 0.970 75 T CB 1.023 69.796 68.868 -0.158 0.000 0.976 75 T HN 0.418 nan 8.240 nan 0.000 0.441 76 I N 3.942 124.469 120.570 -0.071 0.000 2.304 76 I HA 0.511 4.680 4.170 -0.002 0.000 0.291 76 I C 0.685 176.777 176.117 -0.043 0.000 1.018 76 I CA -0.885 60.410 61.300 -0.008 0.000 1.260 76 I CB 1.211 39.246 38.000 0.058 0.000 1.390 76 I HN 0.868 nan 8.210 nan 0.000 0.475 77 A N 8.102 130.913 122.820 -0.015 0.000 2.276 77 A HA 0.508 4.827 4.320 -0.002 0.000 0.300 77 A C -0.528 177.058 177.584 0.003 0.000 1.235 77 A CA -0.411 51.585 52.037 -0.070 0.000 0.867 77 A CB 0.537 19.552 19.000 0.025 0.000 1.137 77 A HN 0.749 nan 8.150 nan 0.000 0.527 78 L N 3.540 124.662 121.223 -0.169 0.000 2.272 78 L HA 0.611 4.950 4.340 -0.002 0.000 0.289 78 L C -1.488 175.267 176.870 -0.191 0.000 1.032 78 L CA -0.357 54.362 54.840 -0.202 0.000 0.810 78 L CB 0.560 42.470 42.059 -0.248 0.000 1.205 78 L HN 0.693 nan 8.230 nan 0.000 0.422 79 F N 1.481 121.369 119.950 -0.104 0.000 2.538 79 F HA 0.551 5.076 4.527 -0.002 0.000 0.325 79 F C 0.617 176.487 175.800 0.117 0.000 1.066 79 F CA -0.431 57.598 58.000 0.049 0.000 0.946 79 F CB 2.351 41.409 39.000 0.098 0.000 1.199 79 F HN 0.390 nan 8.300 nan 0.000 0.473 80 T N -2.068 112.695 114.554 0.349 0.000 2.932 80 T HA 0.348 4.696 4.350 -0.002 0.000 0.289 80 T C -1.103 173.754 174.700 0.261 0.000 1.039 80 T CA -0.929 61.344 62.100 0.289 0.000 1.024 80 T CB 1.866 70.842 68.868 0.180 0.000 1.090 80 T HN 0.393 nan 8.240 nan 0.000 0.496 81 D N 1.672 122.139 120.400 0.111 0.000 2.365 81 D HA 0.183 4.822 4.640 -0.002 0.000 0.237 81 D C 1.515 177.673 176.300 -0.237 0.000 1.190 81 D CA -0.224 53.621 54.000 -0.257 0.000 0.867 81 D CB 1.178 41.862 40.800 -0.194 0.000 1.050 81 D HN 0.743 nan 8.370 nan 0.000 0.491 82 T N 0.184 114.583 114.554 -0.258 0.000 3.118 82 T HA -0.061 4.288 4.350 -0.002 0.000 0.260 82 T C 0.625 175.185 174.700 -0.234 0.000 1.139 82 T CA -0.112 61.880 62.100 -0.181 0.000 1.085 82 T CB 0.153 68.954 68.868 -0.111 0.000 0.934 82 T HN 0.154 nan 8.240 nan 0.000 0.518 83 D N 0.756 120.977 120.400 -0.299 0.000 2.493 83 D HA 0.310 4.949 4.640 -0.002 0.000 0.235 83 D C 0.976 177.099 176.300 -0.296 0.000 1.117 83 D CA -0.489 53.352 54.000 -0.264 0.000 0.930 83 D CB 0.256 40.918 40.800 -0.231 0.000 1.010 83 D HN 0.236 nan 8.370 nan 0.000 0.514 84 L N 1.913 122.889 121.223 -0.412 0.000 2.156 84 L HA -0.044 4.295 4.340 -0.002 0.000 0.208 84 L C 2.388 179.067 176.870 -0.318 0.000 1.095 84 L CA 0.841 55.299 54.840 -0.638 0.000 0.770 84 L CB -0.129 41.012 42.059 -1.530 0.000 0.914 84 L HN 0.352 nan 8.230 nan 0.000 0.439 85 A N 0.158 122.885 122.820 -0.154 0.000 1.902 85 A HA -0.260 4.059 4.320 -0.002 0.000 0.217 85 A C 2.346 179.909 177.584 -0.036 0.000 1.181 85 A CA 1.872 53.904 52.037 -0.008 0.000 0.623 85 A CB -0.374 18.602 19.000 -0.041 0.000 0.818 85 A HN 0.264 nan 8.150 nan 0.000 0.443 86 K N -0.869 119.482 120.400 -0.083 0.000 2.097 86 K HA -0.182 4.137 4.320 -0.002 0.000 0.206 86 K C 2.302 178.874 176.600 -0.047 0.000 1.049 86 K CA 1.511 57.757 56.287 -0.067 0.000 0.933 86 K CB -0.078 32.365 32.500 -0.095 0.000 0.717 86 K HN 0.344 nan 8.250 nan 0.000 0.442 87 R N 0.750 121.206 120.500 -0.073 0.000 2.066 87 R HA -0.017 4.321 4.340 -0.002 0.000 0.232 87 R C 1.861 178.180 176.300 0.031 0.000 1.131 87 R CA 1.846 57.926 56.100 -0.035 0.000 0.955 87 R CB -0.857 29.392 30.300 -0.085 0.000 0.851 87 R HN 0.196 nan 8.270 nan 0.000 0.432 88 A N 0.887 123.769 122.820 0.102 0.000 1.892 88 A HA -0.206 4.112 4.320 -0.002 0.000 0.218 88 A C 2.260 179.904 177.584 0.100 0.000 1.188 88 A CA 1.970 54.133 52.037 0.210 0.000 0.631 88 A CB -0.561 18.562 19.000 0.205 0.000 0.822 88 A HN 0.446 nan 8.150 nan 0.000 0.447 89 R N -0.622 119.902 120.500 0.040 0.000 2.115 89 R HA -0.085 4.254 4.340 -0.002 0.000 0.230 89 R C 2.351 178.648 176.300 -0.005 0.000 1.111 89 R CA 1.381 57.486 56.100 0.009 0.000 0.976 89 R CB -0.260 30.039 30.300 -0.002 0.000 0.870 89 R HN 0.663 nan 8.270 nan 0.000 0.445 90 K N 1.451 121.849 120.400 -0.003 0.000 2.002 90 K HA -0.164 4.155 4.320 -0.002 0.000 0.209 90 K C 1.961 178.549 176.600 -0.020 0.000 1.048 90 K CA 1.507 57.795 56.287 0.002 0.000 0.930 90 K CB -0.127 32.385 32.500 0.020 0.000 0.714 90 K HN 0.058 nan 8.250 nan 0.000 0.438 91 I N 1.389 121.914 120.570 -0.074 0.000 2.151 91 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 91 I C 2.552 178.586 176.117 -0.138 0.000 1.080 91 I CA 1.525 62.727 61.300 -0.163 0.000 1.339 91 I CB -0.383 37.365 38.000 -0.420 0.000 1.039 91 I HN 0.318 nan 8.210 nan 0.000 0.409 92 A N 0.397 123.089 122.820 -0.214 0.000 1.902 92 A HA -0.245 4.073 4.320 -0.002 0.000 0.217 92 A C 2.469 180.079 177.584 0.044 0.000 1.181 92 A CA 1.767 53.740 52.037 -0.106 0.000 0.623 92 A CB -0.633 18.335 19.000 -0.054 0.000 0.818 92 A HN 0.357 nan 8.150 nan 0.000 0.443 93 R N -0.272 120.242 120.500 0.024 0.000 2.070 93 R HA -0.106 4.233 4.340 -0.002 0.000 0.232 93 R C 2.033 178.364 176.300 0.051 0.000 1.138 93 R CA 2.090 58.212 56.100 0.037 0.000 0.936 93 R CB -0.543 29.770 30.300 0.023 0.000 0.839 93 R HN 0.315 nan 8.270 nan 0.000 0.429 94 V N 0.328 120.270 119.914 0.045 0.000 2.295 94 V HA -0.147 3.972 4.120 -0.002 0.000 0.246 94 V C 2.459 178.581 176.094 0.046 0.000 1.049 94 V CA 2.045 64.369 62.300 0.040 0.000 1.024 94 V CB -1.025 30.818 31.823 0.033 0.000 0.648 94 V HN 0.664 nan 8.190 nan 0.000 0.447 95 G N -0.844 108.016 108.800 0.100 0.000 2.404 95 G HA2 0.264 4.223 3.960 -0.002 0.000 0.215 95 G HA3 0.264 4.223 3.960 -0.002 0.000 0.215 95 G C 1.005 175.931 174.900 0.044 0.000 1.174 95 G CA 1.023 46.148 45.100 0.043 0.000 0.780 95 G HN 1.072 nan 8.290 nan 0.000 0.537 96 G N -0.687 108.234 108.800 0.203 0.000 2.749 96 G HA2 0.138 4.096 3.960 -0.002 0.000 0.242 96 G HA3 0.138 4.096 3.960 -0.002 0.000 0.242 96 G C 1.226 176.220 174.900 0.158 0.000 1.364 96 G CA 0.871 46.061 45.100 0.151 0.000 0.888 96 G HN 1.282 nan 8.290 nan 0.000 0.566 97 A N -0.829 122.052 122.820 0.102 0.000 2.024 97 A HA -0.108 4.210 4.320 -0.002 0.000 0.220 97 A C 2.174 179.778 177.584 0.032 0.000 1.164 97 A CA 2.430 54.515 52.037 0.081 0.000 0.643 97 A CB -0.437 18.596 19.000 0.055 0.000 0.806 97 A HN 0.743 nan 8.150 nan 0.000 0.451 98 N N 0.117 118.814 118.700 -0.005 0.000 2.453 98 N HA -0.056 4.683 4.740 -0.002 0.000 0.183 98 N C 1.053 176.498 175.510 -0.107 0.000 1.041 98 N CA 1.020 54.044 53.050 -0.044 0.000 0.900 98 N CB -0.196 38.265 38.487 -0.043 0.000 0.961 98 N HN 0.596 nan 8.380 nan 0.000 0.443 99 N N -1.148 117.436 118.700 -0.193 0.000 2.360 99 N HA 0.084 4.823 4.740 -0.002 0.000 0.211 99 N C -0.780 174.442 175.510 -0.481 0.000 1.147 99 N CA 0.145 52.930 53.050 -0.440 0.000 0.866 99 N CB 0.860 38.893 38.487 -0.757 0.000 1.206 99 N HN -0.016 nan 8.380 nan 0.000 0.478 100 F N 1.640 121.610 119.950 0.034 0.000 2.507 100 F HA 0.331 4.858 4.527 -0.001 0.000 0.325 100 F C 0.911 176.747 175.800 0.059 0.000 1.116 100 F CA -1.460 56.578 58.000 0.064 0.000 0.930 100 F CB 1.393 40.445 39.000 0.087 0.000 1.146 100 F HN -0.188 nan 8.300 nan 0.000 0.447 101 S N 0.737 116.600 115.700 0.271 0.000 2.596 101 S HA 0.070 4.539 4.470 -0.002 0.000 0.260 101 S C 1.118 175.812 174.600 0.157 0.000 1.336 101 S CA -0.275 58.023 58.200 0.163 0.000 0.993 101 S CB 0.899 64.171 63.200 0.121 0.000 0.923 101 S HN 0.703 nan 8.310 nan 0.000 0.567 102 E N 0.289 120.551 120.200 0.103 0.000 2.268 102 E HA -0.127 4.222 4.350 -0.002 0.000 0.195 102 E C 1.861 178.506 176.600 0.075 0.000 0.995 102 E CA 1.584 58.035 56.400 0.084 0.000 0.836 102 E CB -0.216 29.519 29.700 0.058 0.000 0.763 102 E HN 0.848 nan 8.360 nan 0.000 0.491 103 E N -0.224 120.018 120.200 0.070 0.000 2.072 103 E HA -0.201 4.148 4.350 -0.002 0.000 0.190 103 E C 1.980 178.622 176.600 0.070 0.000 0.982 103 E CA 0.914 57.346 56.400 0.053 0.000 0.803 103 E CB -0.002 29.716 29.700 0.030 0.000 0.755 103 E HN 0.325 nan 8.360 nan 0.000 0.453 104 Q N 0.337 120.197 119.800 0.100 0.000 2.050 104 Q HA -0.152 4.187 4.340 -0.002 0.000 0.202 104 Q C 2.431 178.510 176.000 0.132 0.000 0.980 104 Q CA 1.449 57.329 55.803 0.128 0.000 0.840 104 Q CB -0.081 28.818 28.738 0.269 0.000 0.898 104 Q HN 0.357 nan 8.270 nan 0.000 0.424 105 L N 0.207 121.501 121.223 0.119 0.000 2.042 105 L HA -0.260 4.078 4.340 -0.002 0.000 0.210 105 L C 2.542 179.455 176.870 0.071 0.000 1.076 105 L CA 1.220 56.109 54.840 0.080 0.000 0.749 105 L CB -0.251 41.872 42.059 0.106 0.000 0.893 105 L HN 0.264 nan 8.230 nan 0.000 0.432 106 Q N -0.964 118.873 119.800 0.062 0.000 2.167 106 Q HA -0.236 4.103 4.340 -0.002 0.000 0.202 106 Q C 1.986 177.986 176.000 0.000 0.000 0.970 106 Q CA 1.466 57.285 55.803 0.026 0.000 0.855 106 Q CB -0.314 28.438 28.738 0.024 0.000 0.911 106 Q HN 0.517 nan 8.270 nan 0.000 0.438 107 Y N -0.747 119.475 120.300 -0.130 0.000 2.145 107 Y HA -0.105 4.444 4.550 -0.002 0.000 0.286 107 Y C 0.126 175.825 175.900 -0.335 0.000 1.145 107 Y CA 0.795 58.738 58.100 -0.262 0.000 1.148 107 Y CB 0.006 38.257 38.460 -0.347 0.000 0.981 107 Y HN 0.036 nan 8.280 nan 0.000 0.507 111 N N 1.664 120.192 118.700 -0.288 0.000 2.120 111 N HA -0.122 4.617 4.740 -0.002 0.000 0.188 111 N C 1.807 176.977 175.510 -0.565 0.000 1.024 111 N CA 1.407 54.245 53.050 -0.353 0.000 0.852 111 N CB 0.112 38.436 38.487 -0.271 0.000 1.003 111 N HN 0.206 nan 8.380 nan 0.000 0.424 112 L N 1.281 122.003 121.223 -0.835 0.000 2.005 112 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 112 L C -0.712 175.661 176.870 -0.828 0.000 1.072 112 L CA 1.433 55.631 54.840 -1.070 0.000 0.744 112 L CB -1.254 40.109 42.059 -1.160 0.000 0.895 112 L HN 0.038 nan 8.230 nan 0.000 0.433 113 P HA -0.175 nan 4.420 nan 0.000 0.218 113 P C 1.325 178.483 177.300 -0.236 0.000 1.148 113 P CA 1.736 64.720 63.100 -0.194 0.000 0.822 113 P CB -0.033 31.594 31.700 -0.121 0.000 0.784 114 A N -0.069 122.585 122.820 -0.277 0.000 1.877 114 A HA -0.251 4.067 4.320 -0.002 0.000 0.216 114 A C 2.360 179.784 177.584 -0.267 0.000 1.186 114 A CA 1.870 53.773 52.037 -0.223 0.000 0.620 114 A CB -1.332 17.556 19.000 -0.187 0.000 0.822 114 A HN 0.223 nan 8.150 nan 0.000 0.443 115 E N -0.784 119.166 120.200 -0.417 0.000 2.051 115 E HA -0.198 4.151 4.350 -0.002 0.000 0.192 115 E C 1.766 178.001 176.600 -0.608 0.000 0.991 115 E CA 1.345 57.471 56.400 -0.456 0.000 0.799 115 E CB -0.340 28.998 29.700 -0.604 0.000 0.748 115 E HN 0.681 nan 8.360 nan 0.000 0.449 116 F N 0.682 120.194 119.950 -0.731 0.000 2.202 116 F HA -0.184 4.341 4.527 -0.002 0.000 0.301 116 F C 2.503 177.978 175.800 -0.543 0.000 1.082 116 F CA 0.372 57.808 58.000 -0.941 0.000 1.313 116 F CB -0.172 38.414 39.000 -0.689 0.000 1.024 116 F HN 0.182 nan 8.300 nan 0.000 0.495 117 A N 0.991 123.716 122.820 -0.159 0.000 2.019 117 A HA -0.220 4.099 4.320 -0.002 0.000 0.219 117 A C 2.121 179.687 177.584 -0.031 0.000 1.164 117 A CA 1.719 53.706 52.037 -0.084 0.000 0.644 117 A CB -0.753 18.199 19.000 -0.079 0.000 0.805 117 A HN 0.540 nan 8.150 nan 0.000 0.449 118 R N -2.533 117.961 120.500 -0.010 0.000 2.276 118 R HA 0.055 4.393 4.340 -0.002 0.000 0.196 118 R C -0.414 176.020 176.300 0.224 0.000 0.961 118 R CA -0.150 56.002 56.100 0.087 0.000 1.024 118 R CB -0.285 30.063 30.300 0.081 0.000 0.940 118 R HN 0.299 nan 8.270 nan 0.000 0.480 119 Y N 3.082 123.383 120.300 0.002 0.000 2.442 119 Y HA 0.055 4.604 4.550 -0.003 0.000 0.330 119 Y C 0.986 176.887 175.900 0.001 0.000 1.129 119 Y CA -1.243 56.863 58.100 0.010 0.000 1.365 119 Y CB 0.665 39.132 38.460 0.011 0.000 1.233 119 Y HN 0.161 nan 8.280 nan 0.000 0.529 120 S N 1.806 117.580 115.700 0.123 0.000 2.580 120 S HA 0.011 4.480 4.470 -0.002 0.000 0.266 120 S C 1.086 175.729 174.600 0.072 0.000 1.354 120 S CA -0.379 57.862 58.200 0.068 0.000 1.008 120 S CB 0.681 63.899 63.200 0.030 0.000 0.898 120 S HN 0.726 nan 8.310 nan 0.000 0.555 121 E N 0.384 120.610 120.200 0.045 0.000 2.070 121 E HA -0.269 4.080 4.350 -0.002 0.000 0.197 121 E C 2.164 178.788 176.600 0.039 0.000 1.004 121 E CA 1.613 58.034 56.400 0.036 0.000 0.805 121 E CB -0.208 29.505 29.700 0.021 0.000 0.744 121 E HN 0.812 nan 8.360 nan 0.000 0.451 122 Q N 0.765 120.584 119.800 0.031 0.000 2.079 122 Q HA -0.245 4.094 4.340 -0.002 0.000 0.200 122 Q C 2.267 178.290 176.000 0.037 0.000 0.974 122 Q CA 1.424 57.244 55.803 0.028 0.000 0.840 122 Q CB 0.014 28.762 28.738 0.016 0.000 0.898 122 Q HN 0.285 nan 8.270 nan 0.000 0.430 123 Q N -0.369 119.445 119.800 0.023 0.000 2.061 123 Q HA -0.159 4.180 4.340 -0.002 0.000 0.204 123 Q C 2.091 178.150 176.000 0.098 0.000 0.984 123 Q CA 1.871 57.670 55.803 -0.007 0.000 0.846 123 Q CB 0.070 28.723 28.738 -0.143 0.000 0.902 123 Q HN 0.305 nan 8.270 nan 0.000 0.421 124 V N 0.127 120.131 119.914 0.149 0.000 2.287 124 V HA -0.275 3.844 4.120 -0.002 0.000 0.248 124 V C 2.356 178.538 176.094 0.147 0.000 1.053 124 V CA 1.970 64.369 62.300 0.163 0.000 1.027 124 V CB -0.787 31.080 31.823 0.074 0.000 0.646 124 V HN 0.389 nan 8.190 nan 0.000 0.447 125 S N -0.435 115.323 115.700 0.096 0.000 2.370 125 S HA -0.245 4.224 4.470 -0.002 0.000 0.226 125 S C 1.731 176.394 174.600 0.104 0.000 1.033 125 S CA 1.940 60.190 58.200 0.083 0.000 1.011 125 S CB -0.451 62.779 63.200 0.050 0.000 0.852 125 S HN 0.669 nan 8.310 nan 0.000 0.457 126 D N -0.540 119.924 120.400 0.106 0.000 2.144 126 D HA -0.066 4.573 4.640 -0.002 0.000 0.200 126 D C 1.526 177.913 176.300 0.145 0.000 0.978 126 D CA 0.940 54.999 54.000 0.099 0.000 0.833 126 D CB -0.442 40.400 40.800 0.071 0.000 0.961 126 D HN 0.596 nan 8.370 nan 0.000 0.470 127 Y N 1.177 121.519 120.300 0.071 0.000 2.145 127 Y HA -0.169 4.381 4.550 -0.001 0.000 0.286 127 Y C 2.095 178.056 175.900 0.102 0.000 1.145 127 Y CA 1.409 59.578 58.100 0.116 0.000 1.148 127 Y CB -0.158 38.423 38.460 0.201 0.000 0.981 127 Y HN -0.083 nan 8.280 nan 0.000 0.507 128 L N -0.528 120.867 121.223 0.287 0.000 2.056 128 L HA -0.174 4.165 4.340 -0.002 0.000 0.207 128 L C 2.821 179.759 176.870 0.113 0.000 1.078 128 L CA 1.008 55.959 54.840 0.185 0.000 0.749 128 L CB -1.106 41.044 42.059 0.153 0.000 0.901 128 L HN 0.304 nan 8.230 nan 0.000 0.433 129 A N 0.308 123.184 122.820 0.094 0.000 1.883 129 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 129 A C 2.312 179.930 177.584 0.056 0.000 1.186 129 A CA 1.817 53.894 52.037 0.067 0.000 0.624 129 A CB -0.786 18.246 19.000 0.053 0.000 0.822 129 A HN 0.369 nan 8.150 nan 0.000 0.444 130 L N -0.100 121.146 121.223 0.039 0.000 2.017 130 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 130 L C 2.192 179.084 176.870 0.036 0.000 1.073 130 L CA 1.786 56.639 54.840 0.021 0.000 0.745 130 L CB -0.427 41.627 42.059 -0.009 0.000 0.894 130 L HN 0.380 nan 8.230 nan 0.000 0.432 131 N N 0.078 118.792 118.700 0.022 0.000 2.149 131 N HA -0.192 4.547 4.740 -0.002 0.000 0.188 131 N C 1.791 177.463 175.510 0.270 0.000 1.019 131 N CA 1.461 54.597 53.050 0.143 0.000 0.857 131 N CB -0.262 38.265 38.487 0.068 0.000 0.997 131 N HN 0.516 nan 8.380 nan 0.000 0.426 132 A N 0.983 123.914 122.820 0.184 0.000 1.902 132 A HA -0.027 4.292 4.320 -0.002 0.000 0.217 132 A C 2.426 180.048 177.584 0.064 0.000 1.181 132 A CA 1.929 54.044 52.037 0.130 0.000 0.623 132 A CB -1.210 17.838 19.000 0.080 0.000 0.818 132 A HN 0.355 nan 8.150 nan 0.000 0.443 133 G N -0.074 108.762 108.800 0.059 0.000 2.440 133 G HA2 -0.198 3.760 3.960 -0.002 0.000 0.218 133 G HA3 -0.198 3.760 3.960 -0.002 0.000 0.218 133 G C 1.564 176.486 174.900 0.037 0.000 1.154 133 G CA 1.118 46.241 45.100 0.040 0.000 0.767 133 G HN 0.440 nan 8.290 nan 0.000 0.552 134 L N -0.205 121.054 121.223 0.061 0.000 2.012 134 L HA -0.074 4.265 4.340 -0.002 0.000 0.210 134 L C 2.847 179.716 176.870 -0.003 0.000 1.073 134 L CA 0.827 55.701 54.840 0.057 0.000 0.748 134 L CB -0.597 41.532 42.059 0.117 0.000 0.891 134 L HN 0.173 nan 8.230 nan 0.000 0.431 135 V N -0.334 119.535 119.914 -0.075 0.000 2.591 135 V HA 0.035 4.154 4.120 -0.002 0.000 0.249 135 V C 1.692 177.720 176.094 -0.111 0.000 1.053 135 V CA 0.786 62.925 62.300 -0.269 0.000 1.068 135 V CB -0.145 31.172 31.823 -0.843 0.000 0.689 135 V HN 0.359 nan 8.190 nan 0.000 0.462 139 L N 1.396 122.590 121.223 -0.048 0.000 2.017 139 L HA 0.155 4.493 4.340 -0.002 0.000 0.208 139 L C 1.817 178.665 176.870 -0.036 0.000 1.073 139 L CA 1.784 56.591 54.840 -0.055 0.000 0.745 139 L CB -0.901 41.158 42.059 -0.001 0.000 0.894 139 L HN 0.106 nan 8.230 nan 0.000 0.432 140 V N -0.439 119.465 119.914 -0.017 0.000 2.343 140 V HA -0.299 3.820 4.120 -0.002 0.000 0.247 140 V C 2.577 178.659 176.094 -0.019 0.000 1.051 140 V CA 2.023 64.313 62.300 -0.017 0.000 1.036 140 V CB -0.315 31.502 31.823 -0.009 0.000 0.654 140 V HN 0.464 nan 8.190 nan 0.000 0.451 141 L N -0.432 120.790 121.223 -0.002 0.000 2.027 141 L HA -0.114 4.225 4.340 -0.002 0.000 0.206 141 L C 2.741 179.617 176.870 0.009 0.000 1.074 141 L CA 1.488 56.339 54.840 0.017 0.000 0.745 141 L CB -0.895 41.220 42.059 0.092 0.000 0.898 141 L HN 0.353 nan 8.230 nan 0.000 0.433 142 A N 0.518 123.334 122.820 -0.006 0.000 1.892 142 A HA -0.229 4.090 4.320 -0.002 0.000 0.218 142 A C 2.268 179.830 177.584 -0.036 0.000 1.188 142 A CA 1.833 53.855 52.037 -0.026 0.000 0.631 142 A CB -0.904 18.061 19.000 -0.058 0.000 0.822 142 A HN 0.359 nan 8.150 nan 0.000 0.447 143 L N -0.891 120.303 121.223 -0.048 0.000 2.012 143 L HA -0.198 4.141 4.340 -0.002 0.000 0.210 143 L C 2.837 179.678 176.870 -0.048 0.000 1.073 143 L CA 1.915 56.717 54.840 -0.062 0.000 0.748 143 L CB -1.160 40.855 42.059 -0.072 0.000 0.891 143 L HN 0.375 nan 8.230 nan 0.000 0.431 144 T N -1.202 113.331 114.554 -0.035 0.000 2.699 144 T HA -0.264 4.085 4.350 -0.002 0.000 0.268 144 T C 1.512 176.207 174.700 -0.009 0.000 1.036 144 T CA 1.875 63.959 62.100 -0.026 0.000 1.147 144 T CB -0.359 68.484 68.868 -0.042 0.000 0.862 144 T HN 0.349 nan 8.240 nan 0.000 0.446 145 D N 0.847 121.246 120.400 -0.002 0.000 2.219 145 D HA -0.060 4.578 4.640 -0.002 0.000 0.205 145 D C 1.944 178.252 176.300 0.015 0.000 0.970 145 D CA 0.823 54.830 54.000 0.012 0.000 0.851 145 D CB -0.066 40.745 40.800 0.019 0.000 0.943 145 D HN 0.410 nan 8.370 nan 0.000 0.488 146 Q N -1.070 118.734 119.800 0.006 0.000 2.365 146 Q HA 0.253 4.592 4.340 -0.002 0.000 0.203 146 Q C 1.027 177.060 176.000 0.055 0.000 0.929 146 Q CA 0.384 56.200 55.803 0.021 0.000 0.948 146 Q CB 0.682 29.421 28.738 0.002 0.000 1.043 146 Q HN 0.343 nan 8.270 nan 0.000 0.505 147 G N 1.261 110.092 108.800 0.052 0.000 2.143 147 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.249 147 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.249 147 G C 0.034 174.984 174.900 0.084 0.000 0.981 147 G CA -0.110 45.055 45.100 0.109 0.000 0.665 147 G HN 0.337 nan 8.290 nan 0.000 0.528 148 I N 1.133 121.655 120.570 -0.080 0.000 2.377 148 I HA 0.583 4.752 4.170 -0.002 0.000 0.293 148 I C 1.172 177.210 176.117 -0.131 0.000 0.987 148 I CA -0.584 60.532 61.300 -0.307 0.000 1.185 148 I CB 1.697 39.456 38.000 -0.402 0.000 1.341 148 I HN 0.117 nan 8.210 nan 0.000 0.455 149 G N 3.581 112.336 108.800 -0.075 0.000 2.537 149 G HA2 0.593 4.552 3.960 -0.002 0.000 0.273 149 G HA3 0.593 4.552 3.960 -0.002 0.000 0.273 149 G C -0.480 174.480 174.900 0.099 0.000 1.189 149 G CA -0.172 44.964 45.100 0.061 0.000 0.881 149 G HN 0.728 nan 8.290 nan 0.000 0.535 150 S N -0.849 114.922 115.700 0.118 0.000 2.588 150 S HA 0.584 5.052 4.470 -0.002 0.000 0.269 150 S C -1.184 173.479 174.600 0.105 0.000 1.157 150 S CA -1.075 57.190 58.200 0.109 0.000 0.824 150 S CB 1.966 65.181 63.200 0.025 0.000 1.126 150 S HN 0.837 nan 8.310 nan 0.000 0.464 151 N N 0.036 118.795 118.700 0.097 0.000 2.308 151 N HA 0.469 5.208 4.740 -0.002 0.000 0.283 151 N C -1.688 173.842 175.510 0.034 0.000 1.105 151 N CA -0.672 52.413 53.050 0.059 0.000 0.840 151 N CB 1.568 40.091 38.487 0.060 0.000 1.633 151 N HN 0.682 nan 8.380 nan 0.000 0.476 152 I N 3.291 123.875 120.570 0.024 0.000 2.365 152 I HA 0.384 4.552 4.170 -0.002 0.000 0.291 152 I C -0.256 175.880 176.117 0.033 0.000 1.004 152 I CA -0.399 60.912 61.300 0.018 0.000 1.311 152 I CB 1.218 39.231 38.000 0.021 0.000 1.401 152 I HN 0.366 nan 8.210 nan 0.000 0.491 153 I N 6.636 127.224 120.570 0.031 0.000 2.447 153 I HA 0.238 4.407 4.170 -0.002 0.000 0.287 153 I C 0.399 176.648 176.117 0.219 0.000 1.023 153 I CA -0.217 61.133 61.300 0.082 0.000 1.083 153 I CB 2.173 40.191 38.000 0.028 0.000 1.245 153 I HN 0.605 nan 8.210 nan 0.000 0.434 154 L N 4.718 126.078 121.223 0.229 0.000 2.638 154 L HA 0.337 4.675 4.340 -0.002 0.000 0.232 154 L C 1.213 178.156 176.870 0.122 0.000 1.099 154 L CA 0.257 55.237 54.840 0.233 0.000 0.883 154 L CB 0.596 42.712 42.059 0.094 0.000 1.136 154 L HN 0.746 nan 8.230 nan 0.000 0.492 155 G N 0.776 109.696 108.800 0.201 0.000 3.161 155 G HA2 0.370 4.329 3.960 -0.002 0.000 0.293 155 G HA3 0.370 4.329 3.960 -0.002 0.000 0.293 155 G C -0.744 174.097 174.900 -0.099 0.000 0.893 155 G CA -0.099 45.093 45.100 0.152 0.000 1.756 155 G HN 0.196 nan 8.290 nan 0.000 0.549 156 F N -0.933 118.681 119.950 -0.560 0.000 2.693 156 F HA 0.503 5.029 4.527 -0.002 0.000 0.309 156 F C -1.187 174.226 175.800 -0.645 0.000 1.129 156 F CA -2.118 55.377 58.000 -0.842 0.000 0.948 156 F CB 1.360 40.132 39.000 -0.379 0.000 1.315 156 F HN 0.052 nan 8.300 nan 0.000 0.447 157 D N 2.355 122.512 120.400 -0.405 0.000 2.383 157 D HA 0.157 4.796 4.640 -0.002 0.000 0.245 157 D C 0.670 176.969 176.300 -0.002 0.000 1.263 157 D CA 0.240 54.195 54.000 -0.075 0.000 0.936 157 D CB 0.999 41.855 40.800 0.092 0.000 1.053 157 D HN 0.704 nan 8.370 nan 0.000 0.507 158 K N 0.884 121.186 120.400 -0.164 0.000 2.209 158 K HA -0.126 4.193 4.320 -0.002 0.000 0.204 158 K C 1.954 178.582 176.600 0.047 0.000 1.048 158 K CA 1.123 57.371 56.287 -0.064 0.000 0.940 158 K CB 0.111 32.502 32.500 -0.182 0.000 0.729 158 K HN 0.377 nan 8.250 nan 0.000 0.451 159 S N 0.904 116.629 115.700 0.041 0.000 2.469 159 S HA -0.092 4.377 4.470 -0.002 0.000 0.238 159 S C 1.515 176.166 174.600 0.084 0.000 0.998 159 S CA 0.942 59.178 58.200 0.061 0.000 0.957 159 S CB -0.006 63.224 63.200 0.051 0.000 0.764 159 S HN 0.241 nan 8.310 nan 0.000 0.514 160 K N 0.215 120.674 120.400 0.099 0.000 2.373 160 K HA 0.311 4.630 4.320 -0.002 0.000 0.200 160 K C 1.396 178.069 176.600 0.121 0.000 1.054 160 K CA 0.236 56.584 56.287 0.101 0.000 1.065 160 K CB 0.443 32.998 32.500 0.093 0.000 0.886 160 K HN 0.201 nan 8.250 nan 0.000 0.546 161 V N 2.130 122.135 119.914 0.152 0.000 2.407 161 V HA -0.272 3.847 4.120 -0.002 0.000 0.248 161 V C 1.857 178.093 176.094 0.237 0.000 1.055 161 V CA 1.631 64.038 62.300 0.177 0.000 1.049 161 V CB -0.487 31.435 31.823 0.164 0.000 0.662 161 V HN 0.390 nan 8.190 nan 0.000 0.455 162 N N 0.043 118.895 118.700 0.253 0.000 2.084 162 N HA -0.230 4.509 4.740 -0.002 0.000 0.190 162 N C 1.986 177.569 175.510 0.123 0.000 1.030 162 N CA 1.785 54.971 53.050 0.226 0.000 0.849 162 N CB -0.118 38.492 38.487 0.205 0.000 1.012 162 N HN 0.667 nan 8.380 nan 0.000 0.423 163 E N 1.134 121.396 120.200 0.103 0.000 2.038 163 E HA -0.142 4.207 4.350 -0.002 0.000 0.195 163 E C 2.007 178.644 176.600 0.062 0.000 1.000 163 E CA 1.120 57.562 56.400 0.070 0.000 0.803 163 E CB 0.118 29.857 29.700 0.065 0.000 0.750 163 E HN 0.010 nan 8.360 nan 0.000 0.448 164 V N 1.342 121.300 119.914 0.073 0.000 2.332 164 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 164 V C 2.311 178.434 176.094 0.049 0.000 1.055 164 V CA 1.493 63.828 62.300 0.059 0.000 1.038 164 V CB -0.324 31.537 31.823 0.064 0.000 0.651 164 V HN 0.372 nan 8.190 nan 0.000 0.450 165 L N -0.733 120.531 121.223 0.068 0.000 2.592 165 L HA 0.196 4.535 4.340 -0.002 0.000 0.227 165 L C 0.543 177.413 176.870 -0.000 0.000 1.127 165 L CA 0.195 55.062 54.840 0.044 0.000 0.884 165 L CB -0.370 41.748 42.059 0.098 0.000 1.065 165 L HN 0.422 nan 8.230 nan 0.000 0.457 166 E N 1.436 121.641 120.200 0.008 0.000 2.246 166 E HA -0.196 4.152 4.350 -0.002 0.000 0.211 166 E C -0.515 176.047 176.600 -0.063 0.000 1.278 166 E CA 0.195 56.586 56.400 -0.015 0.000 0.694 166 E CB -0.917 28.772 29.700 -0.018 0.000 1.166 166 E HN 0.234 nan 8.360 nan 0.000 0.370 167 I N 1.556 122.080 120.570 -0.076 0.000 2.465 167 I HA 0.185 4.354 4.170 -0.002 0.000 0.291 167 I C 0.957 177.041 176.117 -0.056 0.000 1.014 167 I CA -0.730 60.457 61.300 -0.189 0.000 1.093 167 I CB 1.619 39.310 38.000 -0.514 0.000 1.267 167 I HN 0.010 nan 8.210 nan 0.000 0.431 168 E N 4.346 124.541 120.200 -0.008 0.000 2.452 168 E HA -0.052 4.297 4.350 -0.002 0.000 0.261 168 E C 0.280 176.977 176.600 0.163 0.000 0.987 168 E CA 0.074 56.532 56.400 0.097 0.000 0.926 168 E CB 0.925 30.714 29.700 0.149 0.000 0.934 168 E HN 0.353 nan 8.360 nan 0.000 0.452 169 D N 1.949 122.418 120.400 0.114 0.000 2.311 169 D HA -0.159 4.480 4.640 -0.002 0.000 0.212 169 D C 1.633 177.980 176.300 0.078 0.000 0.972 169 D CA 0.557 54.622 54.000 0.110 0.000 0.887 169 D CB 0.024 40.865 40.800 0.068 0.000 0.915 169 D HN 0.355 nan 8.370 nan 0.000 0.497 170 R N -0.135 120.384 120.500 0.031 0.000 2.127 170 R HA -0.117 4.222 4.340 -0.002 0.000 0.238 170 R C 0.010 176.134 176.300 -0.293 0.000 1.134 170 R CA 0.691 56.685 56.100 -0.176 0.000 0.975 170 R CB -0.106 30.003 30.300 -0.318 0.000 0.865 170 R HN 0.100 nan 8.270 nan 0.000 0.447 171 F N 1.227 121.209 119.950 0.055 0.000 2.420 171 F HA 0.329 4.855 4.527 -0.001 0.000 0.342 171 F C 0.408 176.404 175.800 0.327 0.000 1.113 171 F CA -0.832 57.254 58.000 0.144 0.000 1.059 171 F CB 1.169 40.187 39.000 0.029 0.000 1.128 171 F HN -0.061 nan 8.300 nan 0.000 0.475 172 R N 3.381 124.165 120.500 0.474 0.000 2.514 172 R HA 0.615 4.954 4.340 -0.002 0.000 0.301 172 R C -3.193 173.183 176.300 0.127 0.000 0.962 172 R CA -2.175 54.115 56.100 0.318 0.000 0.882 172 R CB 1.420 31.805 30.300 0.141 0.000 1.143 172 R HN 0.215 nan 8.270 nan 0.000 0.452 173 P HA 0.067 nan 4.420 nan 0.000 0.276 173 P C -0.619 176.593 177.300 -0.147 0.000 1.235 173 P CA -0.087 62.642 63.100 -0.618 0.000 0.772 173 P CB 1.375 32.835 31.700 -0.400 0.000 0.871 174 E N 2.130 122.252 120.200 -0.129 0.000 2.228 174 E HA 0.239 4.588 4.350 -0.002 0.000 0.197 174 E C 0.456 177.154 176.600 0.163 0.000 0.909 174 E CA 0.563 56.978 56.400 0.025 0.000 0.911 174 E CB 0.388 30.091 29.700 0.006 0.000 0.887 174 E HN 0.445 nan 8.360 nan 0.000 0.481 175 L N 0.993 122.253 121.223 0.062 0.000 2.506 175 L HA 0.392 4.730 4.340 -0.002 0.000 0.257 175 L C -1.095 175.610 176.870 -0.277 0.000 0.964 175 L CA -0.577 54.286 54.840 0.039 0.000 0.836 175 L CB 2.357 44.417 42.059 0.001 0.000 1.384 175 L HN -0.113 nan 8.230 nan 0.000 0.410 176 L N 3.109 124.079 121.223 -0.423 0.000 2.309 176 L HA 0.584 4.922 4.340 -0.002 0.000 0.282 176 L C -0.824 175.934 176.870 -0.188 0.000 1.036 176 L CA -0.494 54.097 54.840 -0.414 0.000 0.806 176 L CB 1.757 43.464 42.059 -0.588 0.000 1.220 176 L HN 0.416 nan 8.230 nan 0.000 0.429 177 I N 2.007 122.496 120.570 -0.135 0.000 2.420 177 I HA 0.187 4.356 4.170 -0.002 0.000 0.282 177 I C 0.401 176.472 176.117 -0.075 0.000 1.019 177 I CA -0.345 60.914 61.300 -0.069 0.000 1.130 177 I CB 1.962 39.943 38.000 -0.031 0.000 1.262 177 I HN 0.606 nan 8.210 nan 0.000 0.454 178 T N 3.264 117.787 114.554 -0.051 0.000 2.913 178 T HA 0.617 4.966 4.350 -0.002 0.000 0.297 178 T C -0.173 174.473 174.700 -0.090 0.000 1.029 178 T CA -0.544 61.506 62.100 -0.084 0.000 1.104 178 T CB 1.463 70.343 68.868 0.020 0.000 0.964 178 T HN 0.218 nan 8.240 nan 0.000 0.532 179 V N 1.804 121.557 119.914 -0.268 0.000 2.686 179 V HA 0.879 4.998 4.120 -0.002 0.000 0.306 179 V C 0.429 176.248 176.094 -0.459 0.000 1.065 179 V CA -0.239 61.914 62.300 -0.246 0.000 0.894 179 V CB 1.538 33.251 31.823 -0.183 0.000 1.004 179 V HN 1.509 nan 8.190 nan 0.000 0.424 180 G N 2.551 111.160 108.800 -0.319 0.000 2.338 180 G HA2 0.447 4.405 3.960 -0.002 0.000 0.295 180 G HA3 0.447 4.405 3.960 -0.002 0.000 0.295 180 G C -2.020 172.907 174.900 0.045 0.000 1.461 180 G CA -0.742 44.204 45.100 -0.255 0.000 0.817 180 G HN 0.380 nan 8.290 nan 0.000 0.556 181 Y N 0.210 120.639 120.300 0.215 0.000 2.309 181 Y HA 0.541 5.090 4.550 -0.002 0.000 0.327 181 Y C 1.382 177.426 175.900 0.240 0.000 1.172 181 Y CA 0.379 58.593 58.100 0.190 0.000 1.280 181 Y CB 1.772 40.294 38.460 0.105 0.000 1.234 181 Y HN 0.502 nan 8.280 nan 0.000 0.512 182 T N 0.906 115.623 114.554 0.271 0.000 2.909 182 T HA 0.068 4.417 4.350 -0.002 0.000 0.289 182 T C 0.461 175.215 174.700 0.090 0.000 1.005 182 T CA -0.522 61.643 62.100 0.108 0.000 1.084 182 T CB 0.633 69.516 68.868 0.024 0.000 0.975 182 T HN 0.843 nan 8.240 nan 0.000 0.509 183 D N 1.942 122.364 120.400 0.036 0.000 2.398 183 D HA 0.128 4.766 4.640 -0.002 0.000 0.210 183 D C -0.056 176.244 176.300 0.000 0.000 1.094 183 D CA 0.153 54.174 54.000 0.036 0.000 0.839 183 D CB 0.552 41.382 40.800 0.051 0.000 0.963 183 D HN 0.847 nan 8.370 nan 0.000 0.506 184 E N -0.274 119.918 120.200 -0.015 0.000 2.383 184 E HA 0.336 4.685 4.350 -0.002 0.000 0.275 184 E C -1.077 175.492 176.600 -0.051 0.000 0.918 184 E CA -1.048 55.332 56.400 -0.034 0.000 0.764 184 E CB 1.120 30.796 29.700 -0.041 0.000 1.252 184 E HN -0.189 nan 8.360 nan 0.000 0.449 185 K N 2.182 122.547 120.400 -0.058 0.000 2.419 185 K HA 0.160 4.479 4.320 -0.002 0.000 0.282 185 K C -0.554 175.961 176.600 -0.141 0.000 1.056 185 K CA 0.198 56.434 56.287 -0.086 0.000 1.035 185 K CB -0.058 32.404 32.500 -0.063 0.000 0.921 185 K HN 0.321 nan 8.250 nan 0.000 0.472 186 L N 3.212 124.277 121.223 -0.263 0.000 2.309 186 L HA 0.238 4.577 4.340 -0.002 0.000 0.282 186 L C 0.342 176.923 176.870 -0.482 0.000 1.036 186 L CA -0.791 53.819 54.840 -0.384 0.000 0.806 186 L CB 1.112 42.873 42.059 -0.497 0.000 1.220 186 L HN 0.534 nan 8.230 nan 0.000 0.429 187 E N 2.757 122.808 120.200 -0.248 0.000 2.248 187 E HA 0.389 4.738 4.350 -0.002 0.000 0.272 187 E C -2.240 174.342 176.600 -0.030 0.000 1.008 187 E CA -2.141 54.183 56.400 -0.128 0.000 0.856 187 E CB 0.527 30.199 29.700 -0.047 0.000 1.120 187 E HN 0.273 nan 8.360 nan 0.000 0.397 188 P HA -0.023 nan 4.420 nan 0.000 0.265 188 P C -0.218 177.141 177.300 0.098 0.000 1.193 188 P CA 0.145 63.338 63.100 0.155 0.000 0.765 188 P CB 0.391 32.153 31.700 0.104 0.000 0.823 189 S N 2.730 118.490 115.700 0.100 0.000 2.624 189 S HA 0.185 4.654 4.470 -0.002 0.000 0.263 189 S C -0.243 174.420 174.600 0.106 0.000 1.287 189 S CA -0.662 57.597 58.200 0.099 0.000 0.990 189 S CB 0.137 63.389 63.200 0.087 0.000 0.950 189 S HN 0.442 nan 8.310 nan 0.000 0.561 190 Y N 1.468 121.777 120.300 0.016 0.000 2.511 190 Y HA 0.377 4.925 4.550 -0.002 0.000 0.332 190 Y C 0.379 176.284 175.900 0.009 0.000 1.177 190 Y CA -0.121 57.986 58.100 0.011 0.000 1.422 190 Y CB 0.496 38.961 38.460 0.009 0.000 1.271 190 Y HN 0.526 nan 8.280 nan 0.000 0.550 191 R N 6.405 126.400 120.500 -0.841 0.000 2.621 191 R HA 0.362 4.701 4.340 -0.002 0.000 0.292 191 R C -1.060 174.601 176.300 -1.064 0.000 0.969 191 R CA -1.141 54.530 56.100 -0.715 0.000 0.887 191 R CB 1.595 31.699 30.300 -0.327 0.000 1.180 191 R HN 0.849 nan 8.270 nan 0.000 0.450 192 L N 3.570 124.422 121.223 -0.618 0.000 2.529 192 L HA 0.056 4.395 4.340 -0.002 0.000 0.287 192 L C -1.552 175.207 176.870 -0.185 0.000 1.241 192 L CA -1.064 53.615 54.840 -0.269 0.000 0.857 192 L CB -0.135 41.889 42.059 -0.057 0.000 1.113 192 L HN 0.233 nan 8.230 nan 0.000 0.504 193 P HA -0.061 nan 4.420 nan 0.000 0.265 193 P C 0.697 177.976 177.300 -0.035 0.000 1.193 193 P CA -0.069 63.007 63.100 -0.039 0.000 0.765 193 P CB 0.801 32.508 31.700 0.011 0.000 0.823 194 V N 2.674 122.566 119.914 -0.037 0.000 2.380 194 V HA -0.244 3.875 4.120 -0.002 0.000 0.251 194 V C 1.284 177.371 176.094 -0.011 0.000 1.063 194 V CA 2.155 64.439 62.300 -0.026 0.000 1.055 194 V CB -0.668 31.142 31.823 -0.023 0.000 0.657 194 V HN 0.521 nan 8.190 nan 0.000 0.455 195 D N -0.676 119.721 120.400 -0.005 0.000 2.371 195 D HA -0.113 4.526 4.640 -0.002 0.000 0.221 195 D C 1.963 178.267 176.300 0.006 0.000 0.986 195 D CA 0.984 54.986 54.000 0.002 0.000 0.899 195 D CB 0.156 40.959 40.800 0.005 0.000 0.902 195 D HN 0.627 nan 8.370 nan 0.000 0.530 196 E N 0.712 120.916 120.200 0.007 0.000 2.299 196 E HA -0.078 4.271 4.350 -0.002 0.000 0.193 196 E C 1.625 178.231 176.600 0.010 0.000 0.998 196 E CA 0.486 56.894 56.400 0.013 0.000 0.851 196 E CB 0.021 29.735 29.700 0.023 0.000 0.795 196 E HN 0.344 nan 8.360 nan 0.000 0.492 197 I N -1.785 118.786 120.570 0.003 0.000 3.956 197 I HA 0.363 4.532 4.170 -0.002 0.000 0.333 197 I C 0.053 176.172 176.117 0.003 0.000 1.302 197 I CA -0.117 61.184 61.300 0.002 0.000 1.122 197 I CB 0.228 38.226 38.000 -0.004 0.000 1.013 197 I HN -0.138 nan 8.210 nan 0.000 0.405 198 I N 2.310 122.882 120.570 0.003 0.000 2.377 198 I HA 0.410 4.579 4.170 -0.002 0.000 0.293 198 I C -0.192 175.929 176.117 0.005 0.000 0.987 198 I CA -0.445 60.857 61.300 0.004 0.000 1.185 198 I CB 1.237 39.238 38.000 0.003 0.000 1.341 198 I HN 0.106 nan 8.210 nan 0.000 0.455 199 E N 6.123 126.327 120.200 0.006 0.000 2.207 199 E HA 0.480 4.829 4.350 -0.002 0.000 0.270 199 E C -1.054 175.549 176.600 0.005 0.000 0.927 199 E CA -0.930 55.474 56.400 0.006 0.000 0.799 199 E CB 2.473 32.176 29.700 0.006 0.000 1.172 199 E HN 0.404 nan 8.360 nan 0.000 0.404 200 K N 2.299 122.702 120.400 0.005 0.000 2.235 200 K HA 0.510 4.829 4.320 -0.002 0.000 0.266 200 K C 0.023 176.625 176.600 0.004 0.000 0.980 200 K CA -0.772 55.518 56.287 0.005 0.000 0.849 200 K CB 1.564 34.067 32.500 0.005 0.000 1.098 200 K HN 0.178 nan 8.250 nan 0.000 0.445 201 R N 0.000 120.503 120.500 0.004 0.000 2.786 201 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 201 R CA 0.000 56.102 56.100 0.004 0.000 0.921 201 R CB 0.000 30.302 30.300 0.004 0.000 0.687 201 R HN 0.000 nan 8.270 nan 0.000 0.535