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 2gfe_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDEDTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDDG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL NEQGLLDKLK DATA SEQUENCE NKWWYDKGEc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.590 177.584 0.010 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 19.002 19.000 0.004 0.000 0.831 3 N N 1.738 120.449 118.700 0.019 0.000 2.294 3 N HA 0.140 4.880 4.740 -0.000 0.000 0.263 3 N C -0.067 175.457 175.510 0.024 0.000 1.281 3 N CA 0.863 53.930 53.050 0.028 0.000 0.846 3 N CB 0.880 39.393 38.487 0.044 0.000 1.061 3 N HN 0.671 nan 8.380 nan 0.000 0.478 4 K N 0.670 121.082 120.400 0.019 0.000 2.385 4 K HA 0.341 4.661 4.320 -0.000 0.000 0.248 4 K C -0.855 175.759 176.600 0.023 0.000 0.955 4 K CA -0.606 55.688 56.287 0.012 0.000 0.816 4 K CB 1.092 33.589 32.500 -0.006 0.000 1.250 4 K HN 0.277 nan 8.250 nan 0.000 0.434 5 T N 2.290 116.861 114.554 0.028 0.000 2.867 5 T HA 0.131 4.481 4.350 -0.000 0.000 0.297 5 T C -0.294 174.419 174.700 0.023 0.000 0.989 5 T CA -0.322 61.808 62.100 0.051 0.000 1.159 5 T CB 0.207 69.097 68.868 0.036 0.000 0.928 5 T HN 0.300 nan 8.240 nan 0.000 0.538 6 V N 5.304 125.238 119.914 0.033 0.000 2.508 6 V HA 0.103 4.222 4.120 -0.000 0.000 0.281 6 V C 0.511 176.611 176.094 0.010 0.000 1.041 6 V CA -0.482 61.768 62.300 -0.083 0.000 1.016 6 V CB 1.043 32.633 31.823 -0.389 0.000 0.984 6 V HN 0.650 nan 8.190 nan 0.000 0.478 7 V N 6.746 126.641 119.914 -0.031 0.000 2.408 7 V HA 0.216 4.336 4.120 -0.000 0.000 0.267 7 V C 0.151 176.236 176.094 -0.014 0.000 1.047 7 V CA -0.247 62.052 62.300 -0.002 0.000 0.937 7 V CB 1.363 33.175 31.823 -0.019 0.000 0.999 7 V HN 0.611 nan 8.190 nan 0.000 0.472 8 V N 4.460 124.394 119.914 0.034 0.000 2.394 8 V HA 0.366 4.486 4.120 -0.000 0.000 0.282 8 V C 0.433 176.509 176.094 -0.030 0.000 1.031 8 V CA -0.233 62.071 62.300 0.007 0.000 0.881 8 V CB 1.757 33.623 31.823 0.071 0.000 0.982 8 V HN 0.903 nan 8.190 nan 0.000 0.451 9 T N 3.736 118.254 114.554 -0.061 0.000 2.829 9 T HA 0.621 4.971 4.350 -0.000 0.000 0.282 9 T C -0.253 174.383 174.700 -0.106 0.000 0.990 9 T CA 0.042 62.093 62.100 -0.081 0.000 1.028 9 T CB 1.319 70.140 68.868 -0.077 0.000 0.951 9 T HN 0.926 nan 8.240 nan 0.000 0.460 10 T N 3.494 117.962 114.554 -0.142 0.000 2.681 10 T HA 0.694 5.044 4.350 -0.000 0.000 0.296 10 T C -1.685 172.890 174.700 -0.209 0.000 1.157 10 T CA -0.672 61.326 62.100 -0.170 0.000 1.025 10 T CB 1.191 69.955 68.868 -0.172 0.000 1.441 10 T HN 0.681 nan 8.240 nan 0.000 0.504 11 I N 1.308 121.741 120.570 -0.229 0.000 2.730 11 I HA 0.535 4.705 4.170 -0.000 0.000 0.298 11 I C -1.122 174.892 176.117 -0.171 0.000 1.089 11 I CA -1.321 59.832 61.300 -0.245 0.000 1.041 11 I CB 1.780 39.525 38.000 -0.425 0.000 1.235 11 I HN 0.577 nan 8.210 nan 0.000 0.423 12 L N 5.947 127.095 121.223 -0.126 0.000 2.462 12 L HA 0.281 4.621 4.340 -0.000 0.000 0.283 12 L C -0.653 176.203 176.870 -0.022 0.000 1.166 12 L CA 0.308 55.109 54.840 -0.064 0.000 0.964 12 L CB -0.236 41.802 42.059 -0.035 0.000 1.294 12 L HN 0.466 nan 8.230 nan 0.000 0.449 13 E N 1.933 122.136 120.200 0.005 0.000 2.281 13 E HA 0.295 4.645 4.350 -0.000 0.000 0.266 13 E C -1.010 175.623 176.600 0.056 0.000 0.893 13 E CA -0.377 56.074 56.400 0.084 0.000 0.798 13 E CB 1.491 31.283 29.700 0.154 0.000 1.245 13 E HN 0.313 nan 8.360 nan 0.000 0.410 14 S N 5.702 121.375 115.700 -0.044 0.000 2.564 14 S HA 0.278 4.748 4.470 -0.000 0.000 0.278 14 S C -1.909 172.202 174.600 -0.814 0.000 1.333 14 S CA -0.848 57.158 58.200 -0.323 0.000 1.048 14 S CB 0.970 64.081 63.200 -0.148 0.000 0.900 14 S HN 0.517 nan 8.310 nan 0.000 0.505 15 P HA 0.216 nan 4.420 nan 0.000 0.262 15 P C -0.159 176.645 177.300 -0.826 0.000 1.651 15 P CA -0.112 62.359 63.100 -1.048 0.000 1.119 15 P CB -0.034 30.938 31.700 -1.213 0.000 1.552 16 Y N 0.090 120.149 120.300 -0.401 0.000 2.153 16 Y HA 0.010 4.559 4.550 -0.000 0.000 0.289 16 Y C 1.437 177.178 175.900 -0.264 0.000 1.127 16 Y CA 1.117 59.087 58.100 -0.218 0.000 1.131 16 Y CB -0.183 38.221 38.460 -0.093 0.000 0.995 16 Y HN -0.232 nan 8.280 nan 0.000 0.505 17 V N 1.219 121.089 119.914 -0.074 0.000 2.612 17 V HA 0.375 4.495 4.120 -0.000 0.000 0.301 17 V C -0.657 175.389 176.094 -0.081 0.000 1.059 17 V CA -0.909 61.324 62.300 -0.113 0.000 0.886 17 V CB 1.767 33.514 31.823 -0.127 0.000 1.007 17 V HN 0.091 nan 8.190 nan 0.000 0.426 18 M N 4.561 124.134 119.600 -0.045 0.000 2.593 18 M HA 0.646 5.126 4.480 -0.000 0.000 0.290 18 M C -0.999 175.359 176.300 0.097 0.000 1.244 18 M CA -0.774 54.533 55.300 0.011 0.000 0.857 18 M CB 2.480 35.068 32.600 -0.021 0.000 1.738 18 M HN 0.330 nan 8.290 nan 0.000 0.461 19 M N 1.836 121.473 119.600 0.062 0.000 2.200 19 M HA 0.321 4.800 4.480 -0.000 0.000 0.355 19 M C -0.233 176.102 176.300 0.058 0.000 1.283 19 M CA 0.106 55.394 55.300 -0.019 0.000 1.124 19 M CB 0.115 32.588 32.600 -0.211 0.000 1.625 19 M HN 0.546 nan 8.290 nan 0.000 0.463 20 K N 1.460 121.903 120.400 0.072 0.000 2.319 20 K HA -0.031 4.289 4.320 -0.000 0.000 0.265 20 K C 0.999 177.695 176.600 0.161 0.000 1.000 20 K CA -0.138 56.218 56.287 0.114 0.000 0.943 20 K CB 0.777 33.329 32.500 0.087 0.000 0.950 20 K HN 0.385 nan 8.250 nan 0.000 0.485 21 K N 2.204 122.672 120.400 0.114 0.000 2.113 21 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 21 K C 0.933 177.553 176.600 0.033 0.000 1.047 21 K CA 1.996 58.335 56.287 0.086 0.000 0.928 21 K CB -0.040 32.496 32.500 0.059 0.000 0.716 21 K HN 0.671 nan 8.250 nan 0.000 0.446 22 N N 0.003 118.708 118.700 0.009 0.000 2.380 22 N HA -0.022 4.718 4.740 -0.000 0.000 0.255 22 N C 0.598 176.047 175.510 -0.102 0.000 1.158 22 N CA 0.141 53.151 53.050 -0.068 0.000 0.878 22 N CB -0.575 37.891 38.487 -0.035 0.000 1.138 22 N HN 0.504 nan 8.380 nan 0.000 0.509 23 H N -0.053 118.986 119.070 -0.053 0.000 2.422 23 H HA 0.001 4.557 4.556 -0.000 0.000 0.298 23 H C 1.169 176.445 175.328 -0.088 0.000 1.098 23 H CA 1.539 57.527 56.048 -0.100 0.000 1.315 23 H CB -0.183 29.491 29.762 -0.146 0.000 1.382 23 H HN 0.300 nan 8.280 nan 0.000 0.523 24 E N 0.100 119.912 120.200 -0.648 0.000 2.267 24 E HA -0.119 4.231 4.350 -0.000 0.000 0.197 24 E C 1.310 177.820 176.600 -0.150 0.000 0.998 24 E CA 1.219 57.413 56.400 -0.343 0.000 0.830 24 E CB -0.028 29.450 29.700 -0.369 0.000 0.751 24 E HN 0.664 nan 8.360 nan 0.000 0.491 25 M N 0.323 119.845 119.600 -0.131 0.000 2.431 25 M HA 0.186 4.666 4.480 -0.000 0.000 0.237 25 M C 0.089 176.359 176.300 -0.049 0.000 1.130 25 M CA 0.151 55.407 55.300 -0.074 0.000 1.002 25 M CB 0.524 33.085 32.600 -0.064 0.000 1.524 25 M HN -0.052 nan 8.290 nan 0.000 0.482 26 L N 0.071 121.266 121.223 -0.048 0.000 2.271 26 L HA 0.560 4.899 4.340 -0.000 0.000 0.265 26 L C -0.195 176.653 176.870 -0.038 0.000 1.013 26 L CA -0.962 53.857 54.840 -0.036 0.000 0.820 26 L CB 1.761 43.800 42.059 -0.033 0.000 1.352 26 L HN 0.110 nan 8.230 nan 0.000 0.443 27 E N -0.777 119.400 120.200 -0.038 0.000 2.369 27 E HA 0.612 4.962 4.350 -0.000 0.000 0.270 27 E C -0.004 176.574 176.600 -0.037 0.000 0.909 27 E CA -0.582 55.797 56.400 -0.035 0.000 0.775 27 E CB 1.979 31.665 29.700 -0.022 0.000 1.270 27 E HN 0.703 nan 8.360 nan 0.000 0.445 28 G N 2.501 111.287 108.800 -0.023 0.000 2.652 28 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.318 28 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.318 28 G C 0.575 175.499 174.900 0.040 0.000 1.295 28 G CA 0.694 45.798 45.100 0.006 0.000 0.999 28 G HN 0.653 nan 8.290 nan 0.000 0.548 29 N N 1.644 120.372 118.700 0.047 0.000 2.364 29 N HA -0.038 4.702 4.740 -0.000 0.000 0.183 29 N C 1.889 177.471 175.510 0.119 0.000 1.022 29 N CA 1.516 54.646 53.050 0.134 0.000 0.883 29 N CB -0.245 38.238 38.487 -0.006 0.000 0.965 29 N HN 0.620 nan 8.380 nan 0.000 0.438 30 E N 0.671 120.884 120.200 0.022 0.000 2.409 30 E HA -0.062 4.287 4.350 -0.000 0.000 0.198 30 E C 1.518 178.089 176.600 -0.049 0.000 1.024 30 E CA 0.262 56.667 56.400 0.008 0.000 0.861 30 E CB -0.116 29.582 29.700 -0.004 0.000 0.788 30 E HN 0.447 nan 8.360 nan 0.000 0.521 31 R N -0.295 120.088 120.500 -0.195 0.000 2.235 31 R HA -0.009 4.330 4.340 -0.000 0.000 0.213 31 R C 0.220 176.236 176.300 -0.474 0.000 1.059 31 R CA 0.608 56.474 56.100 -0.390 0.000 0.997 31 R CB 0.086 29.967 30.300 -0.698 0.000 0.884 31 R HN 0.136 nan 8.270 nan 0.000 0.462 32 Y N 0.384 120.699 120.300 0.024 0.000 2.528 32 Y HA 0.320 4.870 4.550 -0.000 0.000 0.335 32 Y C 0.133 176.039 175.900 0.010 0.000 1.093 32 Y CA -1.397 56.703 58.100 -0.000 0.000 1.134 32 Y CB 1.269 39.717 38.460 -0.020 0.000 1.253 32 Y HN -0.017 nan 8.280 nan 0.000 0.478 33 E N -0.089 120.194 120.200 0.139 0.000 2.413 33 E HA 0.813 5.163 4.350 -0.000 0.000 0.277 33 E C -0.790 175.635 176.600 -0.292 0.000 0.958 33 E CA -1.223 55.198 56.400 0.035 0.000 0.779 33 E CB 2.582 32.386 29.700 0.175 0.000 1.278 33 E HN 0.928 nan 8.360 nan 0.000 0.456 34 G N 0.132 108.478 108.800 -0.757 0.000 2.359 34 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.314 34 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.314 34 G C -0.631 173.522 174.900 -1.245 0.000 1.364 34 G CA -0.322 43.871 45.100 -1.511 0.000 0.978 34 G HN 0.611 nan 8.290 nan 0.000 0.615 35 Y N -0.065 119.430 120.300 -1.342 0.000 2.128 35 Y HA -0.138 4.411 4.550 -0.000 0.000 0.284 35 Y C 2.946 178.758 175.900 -0.146 0.000 1.154 35 Y CA 3.104 60.914 58.100 -0.483 0.000 1.149 35 Y CB -0.417 38.007 38.460 -0.061 0.000 0.976 35 Y HN 0.547 nan 8.280 nan 0.000 0.505 36 C N -1.010 118.388 119.300 0.163 0.000 2.448 36 C HA -0.049 4.411 4.460 -0.000 0.000 0.280 36 C C 2.749 177.694 174.990 -0.075 0.000 1.398 36 C CA 0.765 59.826 59.018 0.071 0.000 1.774 36 C CB -1.128 26.684 27.740 0.121 0.000 1.888 36 C HN 0.502 nan 8.230 nan 0.000 0.519 37 V N 1.093 120.950 119.914 -0.095 0.000 2.379 37 V HA -0.163 3.957 4.120 -0.000 0.000 0.245 37 V C 2.092 178.178 176.094 -0.013 0.000 1.044 37 V CA 2.095 64.377 62.300 -0.030 0.000 1.036 37 V CB -0.610 31.209 31.823 -0.006 0.000 0.664 37 V HN 0.431 nan 8.190 nan 0.000 0.453 38 D N -0.025 120.351 120.400 -0.039 0.000 2.117 38 D HA -0.127 4.512 4.640 -0.000 0.000 0.198 38 D C 1.932 178.171 176.300 -0.102 0.000 0.982 38 D CA 1.020 55.019 54.000 -0.002 0.000 0.828 38 D CB -0.266 40.586 40.800 0.086 0.000 0.967 38 D HN 0.324 nan 8.370 nan 0.000 0.464 39 L N 0.859 121.952 121.223 -0.218 0.000 2.056 39 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 39 L C 2.078 178.814 176.870 -0.223 0.000 1.078 39 L CA 1.569 56.249 54.840 -0.267 0.000 0.749 39 L CB -0.792 41.033 42.059 -0.389 0.000 0.901 39 L HN -0.033 nan 8.230 nan 0.000 0.433 40 A N -0.376 122.315 122.820 -0.215 0.000 1.908 40 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 40 A C 2.466 179.790 177.584 -0.434 0.000 1.181 40 A CA 1.930 53.775 52.037 -0.321 0.000 0.627 40 A CB -1.202 17.630 19.000 -0.280 0.000 0.818 40 A HN 0.570 nan 8.150 nan 0.000 0.445 41 A N -0.673 122.036 122.820 -0.185 0.000 1.902 41 A HA -0.154 4.165 4.320 -0.000 0.000 0.217 41 A C 2.000 179.522 177.584 -0.103 0.000 1.181 41 A CA 1.720 53.729 52.037 -0.047 0.000 0.623 41 A CB -0.394 18.661 19.000 0.092 0.000 0.818 41 A HN 0.477 nan 8.150 nan 0.000 0.443 42 E N -0.099 120.049 120.200 -0.086 0.000 2.072 42 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 42 E C 2.018 178.613 176.600 -0.008 0.000 0.985 42 E CA 1.033 57.433 56.400 -0.001 0.000 0.801 42 E CB -0.375 29.324 29.700 -0.001 0.000 0.750 42 E HN 0.727 nan 8.360 nan 0.000 0.452 43 I N 1.256 121.740 120.570 -0.144 0.000 2.163 43 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 43 I C 2.544 178.442 176.117 -0.366 0.000 1.085 43 I CA 1.225 62.429 61.300 -0.160 0.000 1.347 43 I CB -0.392 37.527 38.000 -0.135 0.000 1.044 43 I HN -0.005 nan 8.210 nan 0.000 0.408 44 A N 0.885 123.312 122.820 -0.655 0.000 1.902 44 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 44 A C 2.325 179.503 177.584 -0.677 0.000 1.181 44 A CA 1.782 53.079 52.037 -1.233 0.000 0.623 44 A CB -0.476 18.006 19.000 -0.863 0.000 0.818 44 A HN 0.347 nan 8.150 nan 0.000 0.443 45 K N -1.181 119.019 120.400 -0.333 0.000 2.057 45 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 45 K C 1.981 178.417 176.600 -0.273 0.000 1.049 45 K CA 1.433 57.571 56.287 -0.249 0.000 0.931 45 K CB -0.333 32.044 32.500 -0.206 0.000 0.714 45 K HN 0.621 nan 8.250 nan 0.000 0.440 46 H N -0.657 118.308 119.070 -0.175 0.000 2.462 46 H HA -0.011 4.545 4.556 -0.000 0.000 0.292 46 H C 1.806 177.078 175.328 -0.093 0.000 1.049 46 H CA 0.954 56.937 56.048 -0.108 0.000 1.334 46 H CB 0.166 29.879 29.762 -0.083 0.000 1.404 46 H HN 0.245 nan 8.280 nan 0.000 0.544 47 C N -0.242 119.026 119.300 -0.053 0.000 2.696 47 C HA 0.255 4.715 4.460 -0.000 0.000 0.264 47 C C 1.587 176.593 174.990 0.026 0.000 1.288 47 C CA 0.558 59.591 59.018 0.024 0.000 1.717 47 C CB -0.409 27.426 27.740 0.159 0.000 1.893 47 C HN 0.785 nan 8.230 nan 0.000 0.577 48 G N 1.790 110.524 108.800 -0.110 0.000 2.289 48 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.280 48 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.280 48 G C -0.352 174.593 174.900 0.076 0.000 1.089 48 G CA 0.497 45.575 45.100 -0.038 0.000 0.939 48 G HN 0.755 nan 8.290 nan 0.000 0.499 49 F N -1.814 118.162 119.950 0.042 0.000 2.613 49 F HA 0.880 5.407 4.527 -0.000 0.000 0.314 49 F C -0.186 175.690 175.800 0.128 0.000 1.075 49 F CA -2.444 55.594 58.000 0.063 0.000 0.945 49 F CB 1.183 40.212 39.000 0.048 0.000 1.310 49 F HN 0.034 nan 8.300 nan 0.000 0.467 50 K N 1.459 122.120 120.400 0.436 0.000 2.098 50 K HA 0.540 4.860 4.320 -0.000 0.000 0.261 50 K C -1.583 175.324 176.600 0.511 0.000 0.987 50 K CA -0.742 55.745 56.287 0.334 0.000 0.916 50 K CB 1.590 34.177 32.500 0.143 0.000 1.039 50 K HN 0.807 nan 8.250 nan 0.000 0.455 51 Y N -1.469 118.959 120.300 0.213 0.000 2.625 51 Y HA 0.529 5.079 4.550 -0.000 0.000 0.338 51 Y C -1.368 174.592 175.900 0.100 0.000 1.123 51 Y CA -1.475 56.736 58.100 0.186 0.000 1.046 51 Y CB 1.377 40.016 38.460 0.298 0.000 1.299 51 Y HN 0.416 nan 8.280 nan 0.000 0.464 52 K N 2.874 123.347 120.400 0.121 0.000 2.502 52 K HA 0.548 4.868 4.320 -0.000 0.000 0.254 52 K C -1.841 174.831 176.600 0.120 0.000 0.947 52 K CA -0.559 55.745 56.287 0.029 0.000 0.834 52 K CB 1.186 33.699 32.500 0.020 0.000 1.112 52 K HN 0.903 nan 8.250 nan 0.000 0.427 53 L N 3.837 125.131 121.223 0.118 0.000 2.367 53 L HA 0.307 4.647 4.340 -0.000 0.000 0.275 53 L C 0.229 177.091 176.870 -0.014 0.000 1.129 53 L CA -0.161 54.717 54.840 0.063 0.000 0.839 53 L CB 1.178 43.249 42.059 0.021 0.000 1.133 53 L HN 0.796 nan 8.230 nan 0.000 0.453 54 T N 0.675 115.183 114.554 -0.075 0.000 2.912 54 T HA 0.557 4.907 4.350 -0.000 0.000 0.299 54 T C -0.507 174.111 174.700 -0.138 0.000 1.052 54 T CA -0.857 61.200 62.100 -0.071 0.000 0.996 54 T CB 1.759 70.611 68.868 -0.026 0.000 1.070 54 T HN 0.146 nan 8.240 nan 0.000 0.465 55 I N 3.190 123.683 120.570 -0.128 0.000 2.371 55 I HA 0.241 4.411 4.170 -0.000 0.000 0.290 55 I C 1.078 177.142 176.117 -0.088 0.000 1.028 55 I CA -1.108 60.108 61.300 -0.140 0.000 1.345 55 I CB 1.187 39.120 38.000 -0.110 0.000 1.407 55 I HN 0.701 nan 8.210 nan 0.000 0.501 56 V N 7.787 127.638 119.914 -0.104 0.000 2.625 56 V HA -0.001 4.118 4.120 -0.000 0.000 0.305 56 V C 1.657 177.720 176.094 -0.050 0.000 1.055 56 V CA 0.993 63.246 62.300 -0.077 0.000 1.209 56 V CB 0.864 32.625 31.823 -0.104 0.000 0.877 56 V HN 1.045 nan 8.190 nan 0.000 0.489 57 G N 5.192 113.977 108.800 -0.026 0.000 2.513 57 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 57 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 57 G C 0.887 175.782 174.900 -0.009 0.000 1.160 57 G CA 1.014 46.106 45.100 -0.012 0.000 0.767 57 G HN 1.036 nan 8.290 nan 0.000 0.571 58 D N -0.571 119.826 120.400 -0.005 0.000 2.339 58 D HA 0.231 4.871 4.640 -0.000 0.000 0.217 58 D C 1.682 177.979 176.300 -0.004 0.000 1.050 58 D CA 0.501 54.504 54.000 0.004 0.000 0.856 58 D CB -0.692 40.120 40.800 0.020 0.000 0.922 58 D HN 0.547 nan 8.370 nan 0.000 0.518 59 G N 0.325 109.106 108.800 -0.032 0.000 2.203 59 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.263 59 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.263 59 G C 0.043 174.905 174.900 -0.063 0.000 1.012 59 G CA 0.613 45.680 45.100 -0.055 0.000 0.749 59 G HN 0.506 nan 8.290 nan 0.000 0.512 60 K N -1.783 118.585 120.400 -0.054 0.000 2.221 60 K HA 0.613 4.933 4.320 -0.000 0.000 0.243 60 K C 0.621 177.174 176.600 -0.080 0.000 0.968 60 K CA -1.096 55.190 56.287 -0.002 0.000 0.846 60 K CB 1.148 33.695 32.500 0.077 0.000 1.141 60 K HN -0.006 nan 8.250 nan 0.000 0.434 61 Y N 0.485 120.815 120.300 0.049 0.000 2.176 61 Y HA 0.082 4.632 4.550 -0.000 0.000 0.291 61 Y C 1.109 177.061 175.900 0.087 0.000 1.122 61 Y CA 1.145 59.273 58.100 0.046 0.000 1.128 61 Y CB 0.490 38.975 38.460 0.042 0.000 1.005 61 Y HN 0.790 nan 8.280 nan 0.000 0.509 62 G N -0.757 108.215 108.800 0.287 0.000 2.380 62 G HA2 0.488 4.447 3.960 -0.000 0.000 0.250 62 G HA3 0.488 4.447 3.960 -0.000 0.000 0.250 62 G C -1.737 173.386 174.900 0.372 0.000 1.578 62 G CA -0.481 44.804 45.100 0.309 0.000 0.974 62 G HN 0.455 nan 8.290 nan 0.000 0.680 63 A N 2.210 125.225 122.820 0.325 0.000 2.594 63 A HA 0.925 5.245 4.320 -0.000 0.000 0.295 63 A C -0.361 177.083 177.584 -0.233 0.000 1.071 63 A CA -0.771 51.328 52.037 0.103 0.000 0.685 63 A CB 1.772 20.789 19.000 0.028 0.000 1.285 63 A HN 1.151 nan 8.150 nan 0.000 0.405 64 R N 1.445 121.464 120.500 -0.803 0.000 2.229 64 R HA 0.265 4.605 4.340 -0.000 0.000 0.328 64 R C -0.879 175.140 176.300 -0.468 0.000 1.009 64 R CA -0.469 55.007 56.100 -1.039 0.000 0.864 64 R CB 0.686 29.997 30.300 -1.647 0.000 1.085 64 R HN 0.828 nan 8.270 nan 0.000 0.453 65 D N 3.258 123.479 120.400 -0.297 0.000 2.417 65 D HA -0.056 4.584 4.640 -0.000 0.000 0.250 65 D C -0.630 175.576 176.300 -0.157 0.000 1.166 65 D CA 0.347 54.247 54.000 -0.166 0.000 0.881 65 D CB 1.052 41.793 40.800 -0.098 0.000 1.164 65 D HN 0.484 nan 8.370 nan 0.000 0.467 66 E N 3.832 123.962 120.200 -0.116 0.000 2.110 66 E HA 0.122 4.471 4.350 -0.000 0.000 0.300 66 E C -0.491 176.074 176.600 -0.058 0.000 1.278 66 E CA -0.025 56.322 56.400 -0.089 0.000 1.365 66 E CB 0.670 30.328 29.700 -0.069 0.000 1.283 66 E HN 0.446 nan 8.360 nan 0.000 0.490 67 D N -1.569 118.796 120.400 -0.057 0.000 1.895 67 D HA -0.125 4.515 4.640 -0.000 0.000 0.313 67 D C 1.505 177.784 176.300 -0.035 0.000 1.403 67 D CA 1.359 55.337 54.000 -0.038 0.000 0.997 67 D CB -0.263 40.519 40.800 -0.032 0.000 2.880 67 D HN 0.331 nan 8.370 nan 0.000 0.244 68 T N -0.598 113.931 114.554 -0.041 0.000 3.054 68 T HA 0.151 4.501 4.350 -0.000 0.000 0.259 68 T C 0.858 175.539 174.700 -0.030 0.000 1.092 68 T CA 1.156 63.237 62.100 -0.031 0.000 1.121 68 T CB 0.289 69.138 68.868 -0.032 0.000 0.912 68 T HN 0.230 nan 8.240 nan 0.000 0.489 69 K N 0.385 120.746 120.400 -0.066 0.000 3.209 69 K HA -0.125 4.195 4.320 -0.000 0.000 0.289 69 K C -0.475 176.083 176.600 -0.070 0.000 1.191 69 K CA 0.502 56.733 56.287 -0.093 0.000 0.851 69 K CB -2.025 30.455 32.500 -0.034 0.000 1.242 69 K HN 0.555 nan 8.250 nan 0.000 0.480 70 I N 0.594 121.142 120.570 -0.037 0.000 2.396 70 I HA 0.165 4.335 4.170 -0.000 0.000 0.292 70 I C 0.546 176.710 176.117 0.078 0.000 0.999 70 I CA -0.575 60.788 61.300 0.105 0.000 1.310 70 I CB 0.504 38.532 38.000 0.047 0.000 1.404 70 I HN -0.006 nan 8.210 nan 0.000 0.496 71 W N 5.963 127.429 121.300 0.277 0.000 2.272 71 W HA 0.205 4.865 4.660 -0.000 0.000 0.318 71 W C 0.428 177.070 176.519 0.205 0.000 1.255 71 W CA -0.097 57.354 57.345 0.178 0.000 1.200 71 W CB 0.570 30.070 29.460 0.067 0.000 1.170 71 W HN 0.521 nan 8.180 nan 0.000 0.549 72 N N 1.564 120.467 118.700 0.339 0.000 2.813 72 N HA 0.793 5.532 4.740 -0.000 0.000 0.320 72 N C 0.578 176.217 175.510 0.215 0.000 1.315 72 N CA 0.003 53.189 53.050 0.227 0.000 0.871 72 N CB -0.019 38.545 38.487 0.127 0.000 1.241 72 N HN 0.682 nan 8.380 nan 0.000 0.602 73 G N -0.749 108.130 108.800 0.131 0.000 2.601 73 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.261 73 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.261 73 G C 0.634 175.566 174.900 0.052 0.000 1.289 73 G CA 0.523 45.671 45.100 0.080 0.000 0.920 73 G HN 0.674 nan 8.290 nan 0.000 0.571 74 M N -0.590 119.010 119.600 -0.001 0.000 2.159 74 M HA -0.100 4.380 4.480 -0.000 0.000 0.263 74 M C 2.783 179.061 176.300 -0.036 0.000 1.063 74 M CA 1.971 57.249 55.300 -0.036 0.000 1.110 74 M CB -0.533 32.022 32.600 -0.075 0.000 1.374 74 M HN 0.377 nan 8.290 nan 0.000 0.411 75 V N 0.283 120.195 119.914 -0.003 0.000 2.343 75 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 75 V C 2.593 178.611 176.094 -0.126 0.000 1.051 75 V CA 2.218 64.451 62.300 -0.112 0.000 1.036 75 V CB -1.677 30.093 31.823 -0.087 0.000 0.654 75 V HN 0.627 nan 8.190 nan 0.000 0.451 76 G N -0.403 108.441 108.800 0.075 0.000 2.440 76 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 76 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 76 G C 1.429 176.395 174.900 0.110 0.000 1.154 76 G CA 0.837 46.040 45.100 0.172 0.000 0.767 76 G HN 0.588 nan 8.290 nan 0.000 0.552 77 E N 0.078 120.316 120.200 0.064 0.000 2.153 77 E HA -0.047 4.303 4.350 -0.000 0.000 0.194 77 E C 2.516 179.093 176.600 -0.038 0.000 0.988 77 E CA 0.461 56.884 56.400 0.038 0.000 0.811 77 E CB -0.135 29.567 29.700 0.003 0.000 0.746 77 E HN 0.433 nan 8.360 nan 0.000 0.466 78 L N 0.284 121.434 121.223 -0.121 0.000 2.068 78 L HA -0.109 4.230 4.340 -0.000 0.000 0.204 78 L C 2.503 179.228 176.870 -0.242 0.000 1.076 78 L CA 0.471 55.202 54.840 -0.182 0.000 0.753 78 L CB -0.351 41.565 42.059 -0.239 0.000 0.910 78 L HN -0.003 nan 8.230 nan 0.000 0.439 79 V N -0.799 118.893 119.914 -0.371 0.000 2.332 79 V HA -0.302 3.817 4.120 -0.000 0.000 0.248 79 V C 1.777 177.543 176.094 -0.547 0.000 1.055 79 V CA 1.828 63.790 62.300 -0.564 0.000 1.038 79 V CB -0.632 30.669 31.823 -0.869 0.000 0.651 79 V HN 0.374 nan 8.190 nan 0.000 0.450 80 Y N 0.190 120.467 120.300 -0.039 0.000 2.461 80 Y HA 0.466 5.015 4.550 -0.000 0.000 0.277 80 Y C 1.792 177.675 175.900 -0.029 0.000 1.182 80 Y CA 0.040 58.130 58.100 -0.017 0.000 1.276 80 Y CB -0.288 38.177 38.460 0.008 0.000 1.087 80 Y HN 0.307 nan 8.280 nan 0.000 0.519 81 G N 0.183 108.992 108.800 0.014 0.000 2.160 81 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.251 81 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.251 81 G C 1.311 176.215 174.900 0.008 0.000 1.008 81 G CA 0.488 45.586 45.100 -0.004 0.000 0.724 81 G HN 0.246 nan 8.290 nan 0.000 0.514 82 K N -0.344 120.070 120.400 0.024 0.000 2.186 82 K HA 0.445 4.765 4.320 -0.000 0.000 0.202 82 K C 1.340 177.932 176.600 -0.013 0.000 1.052 82 K CA 1.360 57.656 56.287 0.016 0.000 0.965 82 K CB 0.099 32.621 32.500 0.036 0.000 0.746 82 K HN 1.063 nan 8.250 nan 0.000 0.457 83 A N 0.881 123.681 122.820 -0.035 0.000 2.423 83 A HA 0.431 4.751 4.320 -0.000 0.000 0.304 83 A C -0.296 177.238 177.584 -0.083 0.000 1.104 83 A CA -0.652 51.352 52.037 -0.055 0.000 0.757 83 A CB 1.236 20.200 19.000 -0.060 0.000 1.313 83 A HN -0.046 nan 8.150 nan 0.000 0.423 84 D N -0.113 120.228 120.400 -0.098 0.000 2.355 84 D HA 0.211 4.851 4.640 -0.000 0.000 0.206 84 D C 0.022 176.228 176.300 -0.157 0.000 1.010 84 D CA 1.095 55.015 54.000 -0.133 0.000 0.875 84 D CB 0.759 41.462 40.800 -0.160 0.000 0.966 84 D HN 0.468 nan 8.370 nan 0.000 0.512 85 I N -0.336 120.151 120.570 -0.138 0.000 2.882 85 I HA 0.420 4.590 4.170 -0.000 0.000 0.298 85 I C -2.079 173.976 176.117 -0.103 0.000 1.462 85 I CA -0.800 60.420 61.300 -0.133 0.000 1.000 85 I CB 2.135 40.047 38.000 -0.146 0.000 1.340 85 I HN -0.206 nan 8.210 nan 0.000 0.462 86 A N 7.658 130.420 122.820 -0.096 0.000 2.304 86 A HA 0.797 5.117 4.320 -0.000 0.000 0.314 86 A C -1.114 176.449 177.584 -0.036 0.000 1.187 86 A CA -0.401 51.592 52.037 -0.074 0.000 0.810 86 A CB 0.731 19.682 19.000 -0.082 0.000 1.183 86 A HN 0.551 nan 8.150 nan 0.000 0.487 87 I N 2.616 123.156 120.570 -0.050 0.000 2.464 87 I HA 0.601 4.770 4.170 -0.000 0.000 0.277 87 I C 0.231 176.316 176.117 -0.052 0.000 1.040 87 I CA 0.100 61.365 61.300 -0.059 0.000 1.153 87 I CB 1.173 39.107 38.000 -0.111 0.000 1.274 87 I HN 0.810 nan 8.210 nan 0.000 0.469 88 A N 7.527 130.354 122.820 0.012 0.000 2.511 88 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 88 A C -2.807 174.738 177.584 -0.064 0.000 1.098 88 A CA -0.891 51.117 52.037 -0.048 0.000 0.643 88 A CB 1.280 20.209 19.000 -0.118 0.000 1.302 88 A HN 0.322 nan 8.150 nan 0.000 0.446 89 P HA 0.291 nan 4.420 nan 0.000 0.226 89 P C -0.862 175.922 177.300 -0.861 0.000 1.783 89 P CA 0.173 62.494 63.100 -1.299 0.000 0.980 89 P CB -0.371 30.232 31.700 -1.828 0.000 1.967 90 L N 2.114 123.172 121.223 -0.276 0.000 2.257 90 L HA 0.329 4.668 4.340 -0.000 0.000 0.290 90 L C 0.098 177.046 176.870 0.129 0.000 1.044 90 L CA 0.087 54.978 54.840 0.085 0.000 0.810 90 L CB 0.832 43.044 42.059 0.256 0.000 1.193 90 L HN -0.041 nan 8.230 nan 0.000 0.425 91 T N 6.333 120.949 114.554 0.104 0.000 2.870 91 T HA 0.316 4.666 4.350 -0.000 0.000 0.300 91 T C 0.535 175.075 174.700 -0.267 0.000 0.989 91 T CA 0.049 62.161 62.100 0.021 0.000 1.139 91 T CB 0.033 68.896 68.868 -0.007 0.000 0.920 91 T HN 0.402 nan 8.240 nan 0.000 0.537 92 I N 4.483 124.723 120.570 -0.549 0.000 2.436 92 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 92 I C 1.090 176.927 176.117 -0.466 0.000 1.083 92 I CA -0.009 60.684 61.300 -1.013 0.000 1.372 92 I CB 0.114 37.625 38.000 -0.815 0.000 1.408 92 I HN 0.715 nan 8.210 nan 0.000 0.516 93 T N 2.828 117.196 114.554 -0.309 0.000 2.896 93 T HA 0.323 4.673 4.350 -0.000 0.000 0.297 93 T C 0.478 175.176 174.700 -0.005 0.000 1.108 93 T CA -0.895 61.149 62.100 -0.094 0.000 1.004 93 T CB 1.841 70.707 68.868 -0.004 0.000 1.159 93 T HN 0.354 nan 8.240 nan 0.000 0.499 94 L N 2.753 123.981 121.223 0.009 0.000 1.989 94 L HA -0.044 4.295 4.340 -0.000 0.000 0.211 94 L C 2.725 179.648 176.870 0.088 0.000 1.071 94 L CA 2.699 57.562 54.840 0.038 0.000 0.749 94 L CB -1.029 41.042 42.059 0.021 0.000 0.890 94 L HN 0.805 nan 8.230 nan 0.000 0.431 95 V N -2.387 117.599 119.914 0.120 0.000 2.469 95 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 95 V C 2.556 178.797 176.094 0.244 0.000 1.064 95 V CA 2.006 64.431 62.300 0.208 0.000 1.066 95 V CB -1.075 30.902 31.823 0.256 0.000 0.667 95 V HN 0.493 nan 8.190 nan 0.000 0.461 96 R N 0.287 120.904 120.500 0.196 0.000 2.075 96 R HA -0.014 4.326 4.340 -0.000 0.000 0.226 96 R C 2.414 178.763 176.300 0.083 0.000 1.114 96 R CA 1.324 57.476 56.100 0.087 0.000 0.972 96 R CB -0.304 30.174 30.300 0.295 0.000 0.869 96 R HN 0.613 nan 8.270 nan 0.000 0.437 97 E N 1.263 121.594 120.200 0.218 0.000 2.265 97 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 97 E C 1.202 177.827 176.600 0.042 0.000 0.996 97 E CA 1.135 57.645 56.400 0.184 0.000 0.832 97 E CB 0.166 29.969 29.700 0.172 0.000 0.756 97 E HN 0.320 nan 8.360 nan 0.000 0.491 98 E N -0.824 119.394 120.200 0.030 0.000 2.274 98 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 98 E C 1.736 178.305 176.600 -0.053 0.000 0.996 98 E CA 1.210 57.617 56.400 0.012 0.000 0.840 98 E CB 0.394 30.133 29.700 0.064 0.000 0.772 98 E HN 0.375 nan 8.360 nan 0.000 0.491 99 V N -1.703 118.114 119.914 -0.161 0.000 3.612 99 V HA 0.282 4.401 4.120 -0.000 0.000 0.268 99 V C 0.677 176.564 176.094 -0.346 0.000 1.365 99 V CA -0.331 61.797 62.300 -0.286 0.000 1.044 99 V CB -0.220 31.294 31.823 -0.516 0.000 0.820 99 V HN 0.116 nan 8.190 nan 0.000 0.444 100 I N -2.775 117.589 120.570 -0.343 0.000 3.174 100 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 100 I C -1.587 174.334 176.117 -0.327 0.000 1.155 100 I CA -0.822 60.249 61.300 -0.383 0.000 0.977 100 I CB 2.235 39.910 38.000 -0.541 0.000 1.248 100 I HN -0.192 nan 8.210 nan 0.000 0.453 101 D N 1.810 122.013 120.400 -0.328 0.000 2.181 101 D HA 0.582 5.222 4.640 -0.000 0.000 0.248 101 D C -1.327 174.786 176.300 -0.312 0.000 1.020 101 D CA 0.248 54.126 54.000 -0.204 0.000 0.891 101 D CB 2.003 42.733 40.800 -0.117 0.000 1.187 101 D HN 0.303 nan 8.370 nan 0.000 0.443 102 F N 0.281 120.214 119.950 -0.028 0.000 2.551 102 F HA 0.246 4.773 4.527 -0.000 0.000 0.316 102 F C 0.976 176.786 175.800 0.017 0.000 1.089 102 F CA -0.808 57.192 58.000 0.000 0.000 0.915 102 F CB 1.610 40.609 39.000 -0.000 0.000 1.186 102 F HN 0.144 nan 8.300 nan 0.000 0.456 103 S N 2.055 117.916 115.700 0.268 0.000 2.634 103 S HA 0.425 4.895 4.470 -0.000 0.000 0.261 103 S C -0.050 174.649 174.600 0.165 0.000 1.271 103 S CA -1.014 57.293 58.200 0.178 0.000 0.985 103 S CB 0.642 63.949 63.200 0.179 0.000 0.968 103 S HN 0.390 nan 8.310 nan 0.000 0.568 104 K N 1.217 121.684 120.400 0.110 0.000 2.336 104 K HA 0.286 4.605 4.320 -0.000 0.000 0.262 104 K C -2.532 174.119 176.600 0.084 0.000 0.992 104 K CA -1.721 54.606 56.287 0.067 0.000 0.927 104 K CB -0.636 31.893 32.500 0.047 0.000 0.956 104 K HN 0.451 nan 8.250 nan 0.000 0.495 105 P HA -0.041 nan 4.420 nan 0.000 0.266 105 P C 0.121 177.453 177.300 0.054 0.000 1.195 105 P CA 0.231 63.302 63.100 -0.048 0.000 0.768 105 P CB 0.096 31.710 31.700 -0.144 0.000 0.838 106 F N 1.050 121.052 119.950 0.087 0.000 2.704 106 F HA 0.542 5.069 4.527 -0.000 0.000 0.304 106 F C 0.300 176.174 175.800 0.123 0.000 1.094 106 F CA -0.266 57.806 58.000 0.120 0.000 1.275 106 F CB 0.186 39.294 39.000 0.181 0.000 1.073 106 F HN 0.103 nan 8.300 nan 0.000 0.586 107 M N 0.725 120.152 119.600 -0.290 0.000 2.325 107 M HA 0.481 4.960 4.480 -0.000 0.000 0.285 107 M C -1.591 174.459 176.300 -0.416 0.000 1.119 107 M CA -0.251 54.887 55.300 -0.270 0.000 0.959 107 M CB 2.032 34.481 32.600 -0.251 0.000 1.737 107 M HN -0.094 nan 8.290 nan 0.000 0.486 108 S N 5.292 120.804 115.700 -0.313 0.000 2.525 108 S HA 0.907 5.377 4.470 -0.000 0.000 0.290 108 S C -1.027 173.358 174.600 -0.358 0.000 1.152 108 S CA -0.774 57.235 58.200 -0.318 0.000 1.072 108 S CB 1.370 64.449 63.200 -0.200 0.000 1.027 108 S HN 0.598 nan 8.310 nan 0.000 0.500 109 L N -0.429 120.564 121.223 -0.382 0.000 2.963 109 L HA 1.023 5.363 4.340 -0.000 0.000 0.273 109 L C -0.489 176.207 176.870 -0.291 0.000 1.078 109 L CA -0.788 53.849 54.840 -0.338 0.000 0.970 109 L CB 0.902 42.689 42.059 -0.452 0.000 1.564 109 L HN 0.783 nan 8.230 nan 0.000 0.381 110 G N -0.160 108.493 108.800 -0.246 0.000 2.698 110 G HA2 0.596 4.556 3.960 -0.000 0.000 0.293 110 G HA3 0.596 4.556 3.960 -0.000 0.000 0.293 110 G C -1.289 173.459 174.900 -0.253 0.000 1.437 110 G CA -0.805 44.138 45.100 -0.262 0.000 0.852 110 G HN 0.647 nan 8.290 nan 0.000 0.499 111 I N 1.248 121.603 120.570 -0.358 0.000 2.710 111 I HA 0.343 4.513 4.170 -0.000 0.000 0.286 111 I C 0.860 176.850 176.117 -0.211 0.000 1.181 111 I CA 0.591 61.697 61.300 -0.324 0.000 1.430 111 I CB 1.349 39.023 38.000 -0.543 0.000 1.367 111 I HN 0.416 nan 8.210 nan 0.000 0.577 112 S N 6.104 121.730 115.700 -0.122 0.000 2.697 112 S HA 0.692 5.162 4.470 -0.000 0.000 0.289 112 S C -0.829 173.749 174.600 -0.038 0.000 1.149 112 S CA -0.737 57.426 58.200 -0.062 0.000 0.850 112 S CB 1.303 64.487 63.200 -0.027 0.000 1.151 112 S HN 0.393 nan 8.310 nan 0.000 0.491 113 I N 2.681 123.244 120.570 -0.012 0.000 2.377 113 I HA 0.449 4.618 4.170 -0.000 0.000 0.293 113 I C -0.146 175.987 176.117 0.026 0.000 0.987 113 I CA -0.363 60.932 61.300 -0.008 0.000 1.185 113 I CB 1.738 39.727 38.000 -0.018 0.000 1.341 113 I HN 0.587 nan 8.210 nan 0.000 0.455 114 M N 8.510 128.143 119.600 0.056 0.000 2.227 114 M HA 0.615 5.095 4.480 -0.000 0.000 0.335 114 M C -1.167 175.189 176.300 0.093 0.000 1.053 114 M CA -0.534 54.828 55.300 0.104 0.000 0.973 114 M CB 1.340 34.056 32.600 0.193 0.000 1.623 114 M HN 0.621 nan 8.290 nan 0.000 0.434 115 I N 1.088 121.702 120.570 0.072 0.000 2.957 115 I HA 0.662 4.832 4.170 -0.000 0.000 0.310 115 I C -1.044 175.115 176.117 0.069 0.000 1.063 115 I CA -1.196 60.141 61.300 0.061 0.000 1.033 115 I CB 1.836 39.856 38.000 0.034 0.000 1.230 115 I HN 0.609 nan 8.210 nan 0.000 0.447 116 K N 3.022 123.464 120.400 0.069 0.000 2.298 116 K HA 0.262 4.582 4.320 -0.000 0.000 0.280 116 K C -0.503 176.124 176.600 0.045 0.000 1.032 116 K CA -0.097 56.226 56.287 0.061 0.000 0.958 116 K CB 0.731 33.269 32.500 0.065 0.000 0.978 116 K HN 0.565 nan 8.250 nan 0.000 0.472 117 K N 2.461 122.885 120.400 0.039 0.000 2.511 117 K HA 0.030 4.349 4.320 -0.000 0.000 0.280 117 K C 0.769 177.385 176.600 0.027 0.000 1.008 117 K CA 1.298 57.603 56.287 0.031 0.000 1.050 117 K CB 0.128 32.644 32.500 0.027 0.000 0.889 117 K HN 0.937 nan 8.250 nan 0.000 0.484 118 G N 2.135 110.949 108.800 0.023 0.000 2.232 118 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.226 118 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.226 118 G C 0.218 175.129 174.900 0.018 0.000 0.996 118 G CA -0.084 45.027 45.100 0.019 0.000 0.626 118 G HN 0.580 nan 8.290 nan 0.000 0.509 119 T N 4.316 118.883 114.554 0.022 0.000 2.867 119 T HA 0.428 4.778 4.350 -0.000 0.000 0.297 119 T C -1.499 173.207 174.700 0.010 0.000 0.989 119 T CA 0.388 62.500 62.100 0.019 0.000 1.159 119 T CB 1.488 70.370 68.868 0.024 0.000 0.928 119 T HN 0.253 nan 8.240 nan 0.000 0.538 120 P HA 0.255 nan 4.420 nan 0.000 0.231 120 P C -0.884 176.411 177.300 -0.009 0.000 1.756 120 P CA -0.042 63.058 63.100 -0.000 0.000 0.990 120 P CB -0.261 31.439 31.700 0.000 0.000 1.973 121 I N 0.991 121.555 120.570 -0.011 0.000 2.569 121 I HA 0.234 4.404 4.170 -0.000 0.000 0.290 121 I C 0.863 176.970 176.117 -0.017 0.000 1.088 121 I CA -0.512 60.774 61.300 -0.024 0.000 1.047 121 I CB 2.490 40.467 38.000 -0.039 0.000 1.237 121 I HN 0.120 nan 8.210 nan 0.000 0.421 122 E N 3.434 123.624 120.200 -0.018 0.000 2.676 122 E HA 0.178 4.528 4.350 -0.000 0.000 0.225 122 E C -0.310 176.286 176.600 -0.006 0.000 0.944 122 E CA 0.117 56.512 56.400 -0.008 0.000 1.156 122 E CB 0.903 30.601 29.700 -0.004 0.000 1.117 122 E HN 0.702 nan 8.360 nan 0.000 0.523 123 S N -1.845 113.846 115.700 -0.014 0.000 2.611 123 S HA 0.593 5.062 4.470 -0.000 0.000 0.268 123 S C 0.672 175.266 174.600 -0.009 0.000 1.156 123 S CA -0.334 57.867 58.200 0.001 0.000 0.817 123 S CB 0.921 64.126 63.200 0.008 0.000 1.122 123 S HN 0.008 nan 8.310 nan 0.000 0.466 124 A N 0.577 123.425 122.820 0.048 0.000 1.930 124 A HA 0.005 4.324 4.320 -0.000 0.000 0.217 124 A C 1.932 179.532 177.584 0.028 0.000 1.175 124 A CA 1.827 53.911 52.037 0.078 0.000 0.627 124 A CB -1.150 18.049 19.000 0.332 0.000 0.815 124 A HN 0.976 nan 8.150 nan 0.000 0.443 125 E N -0.034 120.180 120.200 0.025 0.000 2.077 125 E HA -0.252 4.097 4.350 -0.000 0.000 0.193 125 E C 1.295 177.876 176.600 -0.032 0.000 0.989 125 E CA 1.442 57.837 56.400 -0.008 0.000 0.800 125 E CB -0.147 29.542 29.700 -0.018 0.000 0.746 125 E HN 0.508 nan 8.360 nan 0.000 0.452 126 D N 0.534 120.910 120.400 -0.040 0.000 2.104 126 D HA -0.187 4.453 4.640 -0.000 0.000 0.194 126 D C 2.082 178.327 176.300 -0.090 0.000 0.994 126 D CA 1.007 54.975 54.000 -0.053 0.000 0.830 126 D CB -0.278 40.494 40.800 -0.047 0.000 0.959 126 D HN 0.260 nan 8.370 nan 0.000 0.452 127 L N 0.798 121.921 121.223 -0.166 0.000 2.046 127 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 127 L C 2.486 179.226 176.870 -0.217 0.000 1.077 127 L CA 1.480 56.127 54.840 -0.322 0.000 0.747 127 L CB -0.574 41.043 42.059 -0.737 0.000 0.896 127 L HN 0.093 nan 8.230 nan 0.000 0.432 128 S N -0.716 114.912 115.700 -0.121 0.000 2.474 128 S HA -0.140 4.330 4.470 -0.000 0.000 0.235 128 S C 1.688 176.293 174.600 0.008 0.000 0.997 128 S CA 0.692 58.901 58.200 0.014 0.000 0.949 128 S CB -0.212 63.025 63.200 0.061 0.000 0.766 128 S HN 0.404 nan 8.310 nan 0.000 0.517 129 K N 0.719 121.107 120.400 -0.020 0.000 2.374 129 K HA 0.161 4.481 4.320 -0.000 0.000 0.196 129 K C 0.298 176.885 176.600 -0.023 0.000 1.023 129 K CA 0.010 56.287 56.287 -0.016 0.000 1.103 129 K CB 0.264 32.754 32.500 -0.017 0.000 0.848 129 K HN 0.686 nan 8.250 nan 0.000 0.528 130 Q N -1.496 118.285 119.800 -0.033 0.000 2.605 130 Q HA 0.289 4.629 4.340 -0.000 0.000 0.296 130 Q C 0.345 176.308 176.000 -0.063 0.000 1.056 130 Q CA -0.837 54.944 55.803 -0.037 0.000 0.778 130 Q CB 1.206 29.926 28.738 -0.030 0.000 1.497 130 Q HN -0.033 nan 8.270 nan 0.000 0.443 131 T N -4.543 109.972 114.554 -0.064 0.000 2.993 131 T HA 0.150 4.500 4.350 -0.000 0.000 0.260 131 T C 1.100 175.761 174.700 -0.064 0.000 0.939 131 T CA 0.410 62.445 62.100 -0.107 0.000 0.886 131 T CB -0.057 68.762 68.868 -0.081 0.000 1.209 131 T HN 0.665 nan 8.240 nan 0.000 0.518 132 E N 1.341 121.525 120.200 -0.027 0.000 2.110 132 E HA 0.019 4.369 4.350 -0.000 0.000 0.193 132 E C 0.077 176.687 176.600 0.017 0.000 0.988 132 E CA 0.746 57.145 56.400 -0.002 0.000 0.804 132 E CB -0.140 29.562 29.700 0.003 0.000 0.745 132 E HN 0.638 nan 8.360 nan 0.000 0.458 133 I N 1.625 122.207 120.570 0.021 0.000 2.304 133 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 133 I C 0.107 176.283 176.117 0.099 0.000 1.018 133 I CA -0.793 60.543 61.300 0.061 0.000 1.260 133 I CB 1.436 39.465 38.000 0.049 0.000 1.390 133 I HN 0.080 nan 8.210 nan 0.000 0.475 134 A N 7.029 129.928 122.820 0.131 0.000 2.287 134 A HA 0.730 5.049 4.320 -0.000 0.000 0.273 134 A C -0.932 176.726 177.584 0.123 0.000 1.091 134 A CA -0.043 52.085 52.037 0.151 0.000 0.817 134 A CB 0.506 19.665 19.000 0.264 0.000 1.069 134 A HN 0.712 nan 8.150 nan 0.000 0.492 135 Y N -2.432 117.882 120.300 0.024 0.000 2.558 135 Y HA 0.733 5.283 4.550 -0.000 0.000 0.333 135 Y C -0.044 175.780 175.900 -0.126 0.000 1.125 135 Y CA -0.562 57.366 58.100 -0.286 0.000 1.039 135 Y CB 0.688 39.033 38.460 -0.191 0.000 1.331 135 Y HN 1.113 nan 8.280 nan 0.000 0.456 136 G N 0.037 108.817 108.800 -0.033 0.000 2.749 136 G HA2 0.679 4.639 3.960 -0.000 0.000 0.300 136 G HA3 0.679 4.639 3.960 -0.000 0.000 0.300 136 G C -1.250 173.779 174.900 0.215 0.000 1.352 136 G CA -0.408 44.702 45.100 0.017 0.000 0.789 136 G HN 1.232 nan 8.290 nan 0.000 0.509 137 T N -2.742 112.034 114.554 0.370 0.000 2.804 137 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 137 T C -0.875 174.187 174.700 0.603 0.000 1.099 137 T CA -0.639 61.684 62.100 0.371 0.000 1.011 137 T CB 1.471 70.554 68.868 0.358 0.000 1.291 137 T HN 0.997 nan 8.240 nan 0.000 0.523 138 L N 1.708 123.185 121.223 0.424 0.000 2.416 138 L HA 0.353 4.693 4.340 -0.000 0.000 0.272 138 L C 1.105 178.159 176.870 0.305 0.000 1.161 138 L CA 0.370 55.450 54.840 0.400 0.000 0.845 138 L CB 0.275 42.502 42.059 0.281 0.000 1.119 138 L HN 0.915 nan 8.230 nan 0.000 0.464 139 D N 1.524 122.081 120.400 0.262 0.000 2.084 139 D HA -0.171 4.468 4.640 -0.000 0.000 0.231 139 D C -0.065 176.267 176.300 0.054 0.000 1.023 139 D CA 1.688 55.757 54.000 0.115 0.000 0.934 139 D CB 0.139 41.008 40.800 0.116 0.000 1.205 139 D HN 0.679 nan 8.370 nan 0.000 0.485 140 D N 0.328 120.782 120.400 0.090 0.000 2.545 140 D HA 0.340 4.979 4.640 -0.000 0.000 0.227 140 D C 0.125 176.506 176.300 0.134 0.000 1.150 140 D CA 0.313 54.368 54.000 0.092 0.000 1.046 140 D CB 0.119 40.984 40.800 0.108 0.000 1.098 140 D HN 0.212 nan 8.370 nan 0.000 0.502 141 G N -0.781 108.067 108.800 0.081 0.000 2.687 141 G HA2 0.237 4.196 3.960 -0.000 0.000 0.291 141 G HA3 0.237 4.196 3.960 -0.000 0.000 0.291 141 G C 0.821 175.732 174.900 0.019 0.000 1.420 141 G CA -0.440 44.683 45.100 0.040 0.000 0.796 141 G HN 0.111 nan 8.290 nan 0.000 0.485 142 S N -1.193 114.495 115.700 -0.020 0.000 2.423 142 S HA -0.080 4.390 4.470 -0.000 0.000 0.231 142 S C 1.974 176.576 174.600 0.003 0.000 1.014 142 S CA 2.119 60.313 58.200 -0.010 0.000 0.965 142 S CB -0.340 62.837 63.200 -0.038 0.000 0.785 142 S HN 0.473 nan 8.310 nan 0.000 0.495 143 T N 2.190 116.747 114.554 0.005 0.000 2.777 143 T HA 0.001 4.351 4.350 -0.000 0.000 0.266 143 T C 1.742 176.594 174.700 0.253 0.000 1.040 143 T CA 1.493 63.636 62.100 0.073 0.000 1.141 143 T CB -0.269 68.634 68.868 0.058 0.000 0.868 143 T HN 0.551 nan 8.240 nan 0.000 0.444 144 K N 0.877 121.395 120.400 0.198 0.000 2.057 144 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 144 K C 2.329 178.929 176.600 0.001 0.000 1.049 144 K CA 1.601 58.008 56.287 0.199 0.000 0.931 144 K CB -0.068 32.466 32.500 0.057 0.000 0.714 144 K HN 0.178 nan 8.250 nan 0.000 0.440 145 E N 0.181 120.355 120.200 -0.042 0.000 2.110 145 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 145 E C 1.665 178.167 176.600 -0.163 0.000 0.988 145 E CA 1.321 57.640 56.400 -0.136 0.000 0.804 145 E CB -0.381 29.281 29.700 -0.062 0.000 0.745 145 E HN 0.390 nan 8.360 nan 0.000 0.458 146 F N -0.262 119.550 119.950 -0.229 0.000 2.095 146 F HA -0.192 4.335 4.527 -0.000 0.000 0.298 146 F C 1.606 177.152 175.800 -0.424 0.000 1.104 146 F CA 1.653 59.443 58.000 -0.350 0.000 1.232 146 F CB -0.386 38.327 39.000 -0.479 0.000 0.987 146 F HN 0.064 nan 8.300 nan 0.000 0.475 147 F N 0.355 120.190 119.950 -0.192 0.000 2.206 147 F HA -0.012 4.515 4.527 -0.000 0.000 0.298 147 F C 2.688 178.048 175.800 -0.733 0.000 1.090 147 F CA 1.495 59.343 58.000 -0.253 0.000 1.323 147 F CB -0.816 38.283 39.000 0.166 0.000 1.028 147 F HN -0.135 nan 8.300 nan 0.000 0.492 148 R N 0.366 120.244 120.500 -1.036 0.000 2.120 148 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 148 R C 1.658 177.532 176.300 -0.710 0.000 1.123 148 R CA 1.133 56.296 56.100 -1.561 0.000 0.975 148 R CB 0.058 29.690 30.300 -1.114 0.000 0.866 148 R HN 0.086 nan 8.270 nan 0.000 0.446 149 R N -0.241 119.965 120.500 -0.490 0.000 2.334 149 R HA 0.147 4.487 4.340 -0.000 0.000 0.212 149 R C 0.609 176.729 176.300 -0.298 0.000 0.897 149 R CA 0.025 55.935 56.100 -0.315 0.000 1.056 149 R CB 0.124 30.274 30.300 -0.249 0.000 1.046 149 R HN -0.014 nan 8.270 nan 0.000 0.513 150 S N 1.488 116.945 115.700 -0.406 0.000 2.560 150 S HA 0.042 4.512 4.470 -0.000 0.000 0.284 150 S C 0.909 175.436 174.600 -0.121 0.000 1.327 150 S CA 0.085 58.076 58.200 -0.348 0.000 1.055 150 S CB 0.541 63.472 63.200 -0.447 0.000 0.868 150 S HN 0.014 nan 8.310 nan 0.000 0.506 151 K N 3.508 123.858 120.400 -0.083 0.000 2.358 151 K HA 0.297 4.616 4.320 -0.000 0.000 0.200 151 K C 0.015 176.606 176.600 -0.015 0.000 1.030 151 K CA 0.051 56.320 56.287 -0.030 0.000 1.097 151 K CB 0.078 32.557 32.500 -0.034 0.000 0.862 151 K HN 0.603 nan 8.250 nan 0.000 0.534 152 I N 1.610 122.173 120.570 -0.012 0.000 2.471 152 I HA -0.010 4.159 4.170 -0.000 0.000 0.286 152 I C 1.694 177.764 176.117 -0.078 0.000 1.079 152 I CA -0.300 60.958 61.300 -0.070 0.000 1.398 152 I CB 1.318 39.233 38.000 -0.140 0.000 1.403 152 I HN 0.024 nan 8.210 nan 0.000 0.530 153 A N 6.614 129.383 122.820 -0.084 0.000 1.881 153 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 153 A C 2.179 179.743 177.584 -0.033 0.000 1.215 153 A CA 2.343 54.354 52.037 -0.043 0.000 0.648 153 A CB -0.879 18.090 19.000 -0.051 0.000 0.832 153 A HN 0.626 nan 8.150 nan 0.000 0.455 154 V N -1.048 118.771 119.914 -0.158 0.000 2.287 154 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 154 V C 2.392 178.562 176.094 0.126 0.000 1.053 154 V CA 2.308 64.543 62.300 -0.109 0.000 1.027 154 V CB -1.066 30.583 31.823 -0.290 0.000 0.646 154 V HN 0.558 nan 8.190 nan 0.000 0.447 155 F N 0.379 120.458 119.950 0.214 0.000 2.259 155 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 155 F C 2.378 178.411 175.800 0.389 0.000 1.088 155 F CA 1.054 59.271 58.000 0.362 0.000 1.358 155 F CB -1.015 38.075 39.000 0.151 0.000 1.040 155 F HN 0.301 nan 8.300 nan 0.000 0.505 156 D N 0.766 121.396 120.400 0.382 0.000 2.144 156 D HA -0.200 4.440 4.640 -0.000 0.000 0.200 156 D C 2.161 178.675 176.300 0.356 0.000 0.978 156 D CA 1.022 55.230 54.000 0.348 0.000 0.833 156 D CB 0.004 40.925 40.800 0.202 0.000 0.961 156 D HN 0.296 nan 8.370 nan 0.000 0.470 157 K N -0.136 120.430 120.400 0.277 0.000 2.057 157 K HA -0.117 4.203 4.320 -0.000 0.000 0.207 157 K C 2.472 179.265 176.600 0.322 0.000 1.049 157 K CA 0.896 57.324 56.287 0.236 0.000 0.931 157 K CB 0.010 32.608 32.500 0.164 0.000 0.714 157 K HN 0.146 nan 8.250 nan 0.000 0.440 158 M N -0.409 119.449 119.600 0.430 0.000 2.117 158 M HA -0.192 4.288 4.480 -0.000 0.000 0.262 158 M C 2.075 178.660 176.300 0.476 0.000 1.065 158 M CA 1.554 57.173 55.300 0.533 0.000 1.114 158 M CB -0.433 32.495 32.600 0.546 0.000 1.361 158 M HN 0.420 nan 8.290 nan 0.000 0.408 159 W N 1.177 122.662 121.300 0.308 0.000 2.381 159 W HA -0.185 4.475 4.660 -0.000 0.000 0.301 159 W C 1.685 178.297 176.519 0.156 0.000 1.205 159 W CA 1.716 59.201 57.345 0.234 0.000 1.285 159 W CB -0.341 29.289 29.460 0.283 0.000 1.133 159 W HN 0.157 nan 8.180 nan 0.000 0.521 160 T N 0.562 115.157 114.554 0.067 0.000 2.699 160 T HA -0.336 4.013 4.350 -0.000 0.000 0.268 160 T C 1.301 175.913 174.700 -0.146 0.000 1.036 160 T CA 2.184 64.227 62.100 -0.094 0.000 1.147 160 T CB -0.901 68.007 68.868 0.067 0.000 0.862 160 T HN 0.417 nan 8.240 nan 0.000 0.446 161 Y N 1.470 121.692 120.300 -0.130 0.000 2.153 161 Y HA 0.027 4.577 4.550 -0.000 0.000 0.289 161 Y C 2.300 178.016 175.900 -0.307 0.000 1.127 161 Y CA 1.067 59.056 58.100 -0.186 0.000 1.131 161 Y CB -0.546 37.823 38.460 -0.152 0.000 0.995 161 Y HN 0.077 nan 8.280 nan 0.000 0.505 162 M N 0.968 120.086 119.600 -0.803 0.000 2.108 162 M HA -0.227 4.253 4.480 -0.000 0.000 0.261 162 M C 2.315 178.210 176.300 -0.675 0.000 1.066 162 M CA 2.409 57.152 55.300 -0.930 0.000 1.107 162 M CB -0.531 31.815 32.600 -0.423 0.000 1.356 162 M HN 0.381 nan 8.290 nan 0.000 0.406 163 R N -0.575 119.488 120.500 -0.730 0.000 2.193 163 R HA -0.020 4.320 4.340 -0.000 0.000 0.229 163 R C 1.218 177.296 176.300 -0.371 0.000 1.110 163 R CA 1.611 57.320 56.100 -0.651 0.000 0.988 163 R CB -0.392 29.139 30.300 -1.283 0.000 0.871 163 R HN 0.142 nan 8.270 nan 0.000 0.458 164 S N -0.019 115.437 115.700 -0.406 0.000 2.559 164 S HA 0.341 4.811 4.470 -0.000 0.000 0.226 164 S C 0.353 174.788 174.600 -0.275 0.000 1.000 164 S CA -0.118 57.921 58.200 -0.269 0.000 0.948 164 S CB 1.016 64.093 63.200 -0.205 0.000 0.870 164 S HN 0.512 nan 8.310 nan 0.000 0.497 165 A N 2.065 124.615 122.820 -0.450 0.000 2.477 165 A HA 0.387 4.707 4.320 -0.000 0.000 0.246 165 A C 0.079 177.523 177.584 -0.233 0.000 1.078 165 A CA 0.231 52.018 52.037 -0.417 0.000 0.770 165 A CB 0.208 18.757 19.000 -0.751 0.000 1.011 165 A HN 0.406 nan 8.150 nan 0.000 0.494 166 E N 2.294 122.410 120.200 -0.140 0.000 2.246 166 E HA 0.419 4.768 4.350 -0.000 0.000 0.266 166 E C -2.237 174.327 176.600 -0.059 0.000 0.880 166 E CA -1.538 54.811 56.400 -0.086 0.000 0.762 166 E CB 1.504 31.168 29.700 -0.060 0.000 1.180 166 E HN 0.766 nan 8.360 nan 0.000 0.416 167 P HA 0.032 nan 4.420 nan 0.000 0.273 167 P C -0.087 177.161 177.300 -0.087 0.000 1.250 167 P CA -0.489 62.576 63.100 -0.057 0.000 0.793 167 P CB 0.821 32.493 31.700 -0.048 0.000 1.011 168 S N -0.461 115.202 115.700 -0.061 0.000 2.558 168 S HA 0.013 4.483 4.470 -0.000 0.000 0.293 168 S C 1.144 175.660 174.600 -0.140 0.000 1.292 168 S CA -0.246 57.915 58.200 -0.066 0.000 1.063 168 S CB -0.190 63.049 63.200 0.065 0.000 0.831 168 S HN 0.348 nan 8.310 nan 0.000 0.499 169 V N 3.248 122.957 119.914 -0.342 0.000 3.647 169 V HA 0.434 4.553 4.120 -0.000 0.000 0.279 169 V C 0.117 176.062 176.094 -0.250 0.000 1.314 169 V CA -0.191 61.940 62.300 -0.281 0.000 1.125 169 V CB -1.155 30.428 31.823 -0.401 0.000 0.907 169 V HN 0.607 nan 8.190 nan 0.000 0.434 170 F N 1.604 121.618 119.950 0.108 0.000 2.377 170 F HA 0.718 5.245 4.527 -0.000 0.000 0.328 170 F C 0.308 176.185 175.800 0.128 0.000 1.094 170 F CA -0.817 57.279 58.000 0.161 0.000 1.093 170 F CB 1.573 40.650 39.000 0.129 0.000 1.214 170 F HN 0.031 nan 8.300 nan 0.000 0.518 171 V N 0.081 120.215 119.914 0.366 0.000 3.001 171 V HA 0.580 4.700 4.120 -0.000 0.000 0.314 171 V C 0.503 176.721 176.094 0.208 0.000 1.099 171 V CA -1.140 61.283 62.300 0.205 0.000 0.989 171 V CB 2.083 33.969 31.823 0.106 0.000 1.040 171 V HN 0.777 nan 8.190 nan 0.000 0.434 172 R N 0.924 121.506 120.500 0.136 0.000 2.093 172 R HA 0.154 4.493 4.340 -0.000 0.000 0.224 172 R C 0.722 177.111 176.300 0.147 0.000 1.101 172 R CA 1.463 57.641 56.100 0.128 0.000 0.979 172 R CB -0.038 30.312 30.300 0.084 0.000 0.877 172 R HN 0.978 nan 8.270 nan 0.000 0.441 173 T N -4.507 110.128 114.554 0.134 0.000 2.896 173 T HA 0.223 4.573 4.350 -0.000 0.000 0.297 173 T C 0.809 175.605 174.700 0.159 0.000 1.108 173 T CA -0.847 61.345 62.100 0.154 0.000 1.004 173 T CB 2.098 71.028 68.868 0.104 0.000 1.159 173 T HN -0.190 nan 8.240 nan 0.000 0.499 174 T N 1.371 116.054 114.554 0.215 0.000 2.720 174 T HA -0.078 4.272 4.350 -0.000 0.000 0.268 174 T C 2.391 177.151 174.700 0.100 0.000 1.037 174 T CA 1.812 64.058 62.100 0.242 0.000 1.144 174 T CB -0.849 68.194 68.868 0.292 0.000 0.864 174 T HN 0.862 nan 8.240 nan 0.000 0.444 175 A N 1.295 124.169 122.820 0.090 0.000 1.908 175 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 175 A C 2.219 179.792 177.584 -0.017 0.000 1.181 175 A CA 2.022 54.087 52.037 0.048 0.000 0.627 175 A CB -0.641 18.392 19.000 0.055 0.000 0.818 175 A HN 0.623 nan 8.150 nan 0.000 0.445 176 E N -0.701 119.481 120.200 -0.030 0.000 2.077 176 E HA -0.122 4.227 4.350 -0.000 0.000 0.193 176 E C 2.094 178.581 176.600 -0.188 0.000 0.989 176 E CA 0.979 57.333 56.400 -0.076 0.000 0.800 176 E CB -0.380 29.296 29.700 -0.039 0.000 0.746 176 E HN 0.541 nan 8.360 nan 0.000 0.452 177 G N 0.464 109.060 108.800 -0.339 0.000 2.402 177 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.216 177 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.216 177 G C 1.651 176.263 174.900 -0.479 0.000 1.162 177 G CA 0.863 45.489 45.100 -0.789 0.000 0.777 177 G HN 0.216 nan 8.290 nan 0.000 0.539 178 V N 1.585 121.343 119.914 -0.260 0.000 2.343 178 V HA -0.128 3.992 4.120 -0.000 0.000 0.247 178 V C 3.330 179.407 176.094 -0.029 0.000 1.051 178 V CA 2.000 64.271 62.300 -0.048 0.000 1.036 178 V CB -0.850 30.993 31.823 0.033 0.000 0.654 178 V HN 0.469 nan 8.190 nan 0.000 0.451 179 A N -0.057 122.730 122.820 -0.055 0.000 1.933 179 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 179 A C 2.396 179.944 177.584 -0.059 0.000 1.175 179 A CA 2.106 54.118 52.037 -0.043 0.000 0.628 179 A CB -0.568 18.404 19.000 -0.046 0.000 0.814 179 A HN 0.495 nan 8.150 nan 0.000 0.444 180 R N -0.534 119.894 120.500 -0.121 0.000 2.096 180 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 180 R C 1.918 178.209 176.300 -0.015 0.000 1.127 180 R CA 1.626 57.614 56.100 -0.188 0.000 0.968 180 R CB -0.368 29.634 30.300 -0.497 0.000 0.861 180 R HN 0.305 nan 8.270 nan 0.000 0.440 181 V N 0.890 120.882 119.914 0.130 0.000 2.295 181 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 181 V C 2.332 178.496 176.094 0.116 0.000 1.049 181 V CA 1.976 64.413 62.300 0.229 0.000 1.024 181 V CB -0.467 31.483 31.823 0.212 0.000 0.648 181 V HN 0.379 nan 8.190 nan 0.000 0.447 182 R N 0.621 121.160 120.500 0.065 0.000 2.152 182 R HA -0.147 4.193 4.340 -0.000 0.000 0.232 182 R C 2.132 178.450 176.300 0.030 0.000 1.117 182 R CA 1.518 57.643 56.100 0.042 0.000 0.981 182 R CB -0.213 30.102 30.300 0.025 0.000 0.870 182 R HN 0.665 nan 8.270 nan 0.000 0.451 183 K N -0.934 119.476 120.400 0.017 0.000 2.374 183 K HA 0.199 4.518 4.320 -0.000 0.000 0.196 183 K C 0.872 177.480 176.600 0.013 0.000 1.023 183 K CA 0.392 56.683 56.287 0.006 0.000 1.103 183 K CB 0.706 33.197 32.500 -0.015 0.000 0.848 183 K HN -0.176 nan 8.250 nan 0.000 0.528 184 S N 1.615 117.337 115.700 0.037 0.000 2.605 184 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 184 S C -0.379 174.257 174.600 0.061 0.000 0.958 184 S CA -0.261 57.972 58.200 0.054 0.000 0.919 184 S CB -0.176 63.089 63.200 0.107 0.000 0.780 184 S HN 0.360 nan 8.310 nan 0.000 0.507 185 K N 0.360 120.789 120.400 0.049 0.000 3.016 185 K HA -0.231 4.089 4.320 -0.000 0.000 0.262 185 K C 0.814 177.444 176.600 0.051 0.000 1.043 185 K CA 0.323 56.635 56.287 0.042 0.000 0.761 185 K CB -2.155 30.364 32.500 0.032 0.000 1.230 185 K HN 0.599 nan 8.250 nan 0.000 0.485 186 G N -0.174 108.667 108.800 0.069 0.000 2.157 186 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.248 186 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.248 186 G C 0.517 175.465 174.900 0.080 0.000 0.979 186 G CA 0.443 45.584 45.100 0.069 0.000 0.650 186 G HN 0.194 nan 8.290 nan 0.000 0.529 187 K N -0.744 119.717 120.400 0.103 0.000 2.417 187 K HA 0.301 4.621 4.320 -0.000 0.000 0.196 187 K C -0.170 176.548 176.600 0.196 0.000 1.023 187 K CA -0.145 56.211 56.287 0.115 0.000 1.122 187 K CB 0.311 32.866 32.500 0.091 0.000 0.850 187 K HN 0.590 nan 8.250 nan 0.000 0.521 188 Y N 0.085 120.425 120.300 0.065 0.000 2.396 188 Y HA 0.482 5.032 4.550 -0.000 0.000 0.332 188 Y C -1.502 174.471 175.900 0.121 0.000 1.034 188 Y CA -1.265 56.891 58.100 0.093 0.000 1.057 188 Y CB 1.541 40.038 38.460 0.063 0.000 1.220 188 Y HN -0.025 nan 8.280 nan 0.000 0.440 189 A N 4.927 127.520 122.820 -0.379 0.000 2.355 189 A HA 0.671 4.991 4.320 -0.000 0.000 0.324 189 A C -2.431 174.925 177.584 -0.379 0.000 1.117 189 A CA -0.580 51.331 52.037 -0.210 0.000 0.785 189 A CB 0.943 19.883 19.000 -0.101 0.000 1.254 189 A HN 0.695 nan 8.150 nan 0.000 0.453 190 Y N 1.567 121.740 120.300 -0.212 0.000 2.364 190 Y HA 0.611 5.160 4.550 -0.000 0.000 0.340 190 Y C -1.025 174.882 175.900 0.011 0.000 0.975 190 Y CA -1.197 56.854 58.100 -0.082 0.000 1.089 190 Y CB 1.458 39.995 38.460 0.128 0.000 1.192 190 Y HN 0.560 nan 8.280 nan 0.000 0.454 191 L N 8.077 129.087 121.223 -0.354 0.000 2.257 191 L HA 0.568 4.907 4.340 -0.000 0.000 0.290 191 L C -0.641 175.914 176.870 -0.525 0.000 1.044 191 L CA -0.406 54.268 54.840 -0.277 0.000 0.810 191 L CB 0.525 42.548 42.059 -0.061 0.000 1.193 191 L HN 0.664 nan 8.230 nan 0.000 0.425 192 L N -0.048 120.974 121.223 -0.335 0.000 2.600 192 L HA 0.624 4.964 4.340 -0.000 0.000 0.257 192 L C -0.874 175.941 176.870 -0.091 0.000 1.048 192 L CA -1.102 53.587 54.840 -0.252 0.000 0.869 192 L CB 1.884 43.818 42.059 -0.208 0.000 1.482 192 L HN 0.341 nan 8.230 nan 0.000 0.408 193 E N 0.704 120.884 120.200 -0.033 0.000 2.392 193 E HA 0.062 4.412 4.350 -0.000 0.000 0.264 193 E C 0.947 177.576 176.600 0.050 0.000 1.024 193 E CA 0.475 56.864 56.400 -0.018 0.000 0.903 193 E CB 1.256 30.974 29.700 0.030 0.000 0.963 193 E HN 0.758 nan 8.360 nan 0.000 0.432 194 S N 1.883 117.583 115.700 -0.000 0.000 2.392 194 S HA -0.287 4.183 4.470 -0.000 0.000 0.232 194 S C 1.944 176.636 174.600 0.154 0.000 1.041 194 S CA 1.937 60.165 58.200 0.046 0.000 1.026 194 S CB -0.920 62.269 63.200 -0.019 0.000 0.845 194 S HN 0.736 nan 8.310 nan 0.000 0.465 195 T N 0.723 115.382 114.554 0.175 0.000 2.652 195 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 195 T C 1.770 176.833 174.700 0.604 0.000 1.039 195 T CA 1.702 64.027 62.100 0.375 0.000 1.153 195 T CB -0.649 68.475 68.868 0.427 0.000 0.863 195 T HN 0.317 nan 8.240 nan 0.000 0.428 196 M N 1.883 121.762 119.600 0.467 0.000 2.175 196 M HA 0.080 4.559 4.480 -0.000 0.000 0.264 196 M C 2.351 178.869 176.300 0.364 0.000 1.063 196 M CA 1.044 56.595 55.300 0.418 0.000 1.119 196 M CB -0.901 31.910 32.600 0.353 0.000 1.377 196 M HN 0.211 nan 8.290 nan 0.000 0.415 197 N N 0.555 119.427 118.700 0.286 0.000 2.069 197 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 197 N C 1.526 177.178 175.510 0.237 0.000 1.031 197 N CA 1.625 54.809 53.050 0.225 0.000 0.852 197 N CB -0.081 38.500 38.487 0.157 0.000 1.018 197 N HN 0.467 nan 8.380 nan 0.000 0.423 198 E N -1.238 119.146 120.200 0.308 0.000 2.153 198 E HA -0.215 4.134 4.350 -0.000 0.000 0.194 198 E C 1.677 178.500 176.600 0.371 0.000 0.988 198 E CA 0.930 57.548 56.400 0.364 0.000 0.811 198 E CB -0.227 29.741 29.700 0.447 0.000 0.746 198 E HN 0.495 nan 8.360 nan 0.000 0.466 199 Y N 1.312 121.730 120.300 0.196 0.000 2.133 199 Y HA -0.190 4.360 4.550 -0.000 0.000 0.287 199 Y C 1.942 177.792 175.900 -0.083 0.000 1.134 199 Y CA 1.222 59.200 58.100 -0.203 0.000 1.133 199 Y CB -0.121 37.990 38.460 -0.582 0.000 0.987 199 Y HN -0.061 nan 8.280 nan 0.000 0.502 200 I N 1.091 121.549 120.570 -0.186 0.000 2.361 200 I HA -0.265 3.905 4.170 -0.000 0.000 0.251 200 I C 2.358 178.388 176.117 -0.145 0.000 1.133 200 I CA 1.714 62.872 61.300 -0.236 0.000 1.413 200 I CB -1.383 36.631 38.000 0.024 0.000 1.073 200 I HN 0.454 nan 8.210 nan 0.000 0.424 201 E N 0.636 120.821 120.200 -0.026 0.000 2.265 201 E HA -0.212 4.138 4.350 -0.000 0.000 0.196 201 E C 1.211 177.810 176.600 -0.002 0.000 0.996 201 E CA 0.869 57.283 56.400 0.023 0.000 0.832 201 E CB 0.262 30.020 29.700 0.097 0.000 0.756 201 E HN 0.407 nan 8.360 nan 0.000 0.491 202 Q N 0.396 120.161 119.800 -0.058 0.000 2.201 202 Q HA 0.155 4.494 4.340 -0.000 0.000 0.217 202 Q C -0.437 175.476 176.000 -0.144 0.000 0.860 202 Q CA 0.100 55.877 55.803 -0.044 0.000 0.984 202 Q CB 0.755 29.515 28.738 0.037 0.000 1.095 202 Q HN 0.031 nan 8.270 nan 0.000 0.477 203 R N 0.660 121.040 120.500 -0.201 0.000 2.637 203 R HA 0.413 4.753 4.340 -0.000 0.000 0.291 203 R C 0.082 176.323 176.300 -0.098 0.000 0.963 203 R CA -0.625 55.355 56.100 -0.201 0.000 0.901 203 R CB 1.640 31.739 30.300 -0.335 0.000 1.160 203 R HN -0.008 nan 8.270 nan 0.000 0.457 204 K N 2.792 123.155 120.400 -0.061 0.000 2.380 204 K HA 0.065 4.384 4.320 -0.000 0.000 0.267 204 K C -1.372 175.212 176.600 -0.027 0.000 0.990 204 K CA -1.002 55.267 56.287 -0.030 0.000 0.946 204 K CB 0.477 32.968 32.500 -0.016 0.000 0.937 204 K HN 0.319 nan 8.250 nan 0.000 0.491 205 P HA 0.063 nan 4.420 nan 0.000 0.258 205 P C -0.692 176.607 177.300 -0.002 0.000 1.403 205 P CA 0.010 63.107 63.100 -0.004 0.000 0.826 205 P CB -0.500 31.202 31.700 0.002 0.000 1.414 206 c N 1.067 119.662 118.600 -0.009 0.000 4.167 206 c HA -0.120 4.450 4.570 -0.000 0.000 0.302 206 c C 1.122 175.218 174.090 0.010 0.000 1.384 206 c CA 0.961 57.289 56.329 -0.001 0.000 2.041 206 c CB -3.131 39.381 42.510 0.003 0.000 1.303 206 c HN 0.521 nan 8.230 nan 0.000 0.718 207 D N -0.512 119.896 120.400 0.013 0.000 2.431 207 D HA 0.159 4.799 4.640 -0.000 0.000 0.213 207 D C 0.563 176.882 176.300 0.032 0.000 1.130 207 D CA 0.749 54.762 54.000 0.022 0.000 0.834 207 D CB 0.050 40.862 40.800 0.021 0.000 0.985 207 D HN 0.700 nan 8.370 nan 0.000 0.504 208 T N -2.641 111.933 114.554 0.034 0.000 2.942 208 T HA 0.699 5.049 4.350 -0.000 0.000 0.289 208 T C -0.265 174.466 174.700 0.051 0.000 1.044 208 T CA -0.966 61.164 62.100 0.050 0.000 1.023 208 T CB 2.493 71.399 68.868 0.063 0.000 1.123 208 T HN 0.099 nan 8.240 nan 0.000 0.512 209 M N 1.349 120.984 119.600 0.059 0.000 2.413 209 M HA 0.462 4.941 4.480 -0.000 0.000 0.287 209 M C -1.634 174.704 176.300 0.062 0.000 1.186 209 M CA -0.747 54.587 55.300 0.057 0.000 0.927 209 M CB 2.344 34.970 32.600 0.043 0.000 1.715 209 M HN 0.883 nan 8.290 nan 0.000 0.478 210 K N 4.050 124.489 120.400 0.066 0.000 2.227 210 K HA 0.612 4.932 4.320 -0.000 0.000 0.280 210 K C -1.335 175.289 176.600 0.041 0.000 1.041 210 K CA -0.574 55.750 56.287 0.061 0.000 0.905 210 K CB 0.873 33.419 32.500 0.076 0.000 1.068 210 K HN 0.546 nan 8.250 nan 0.000 0.470 211 V N 0.747 120.678 119.914 0.029 0.000 2.823 211 V HA 0.898 5.018 4.120 -0.000 0.000 0.312 211 V C 0.159 176.260 176.094 0.012 0.000 1.072 211 V CA 0.066 62.377 62.300 0.018 0.000 0.937 211 V CB 0.789 32.620 31.823 0.012 0.000 1.013 211 V HN 1.096 nan 8.190 nan 0.000 0.430 212 G N 1.855 110.661 108.800 0.010 0.000 2.829 212 G HA2 0.345 4.305 3.960 -0.000 0.000 0.628 212 G HA3 0.345 4.305 3.960 -0.000 0.000 0.628 212 G C 0.181 175.086 174.900 0.008 0.000 1.412 212 G CA -0.089 45.017 45.100 0.010 0.000 0.864 212 G HN 2.123 nan 8.290 nan 0.000 0.544 213 G N -0.385 108.421 108.800 0.010 0.000 2.528 213 G HA2 0.531 4.491 3.960 -0.000 0.000 0.289 213 G HA3 0.531 4.491 3.960 -0.000 0.000 0.289 213 G C 0.150 175.043 174.900 -0.011 0.000 1.192 213 G CA -0.189 44.911 45.100 -0.000 0.000 0.921 213 G HN 0.832 nan 8.290 nan 0.000 0.512 214 N N -0.428 118.250 118.700 -0.038 0.000 2.479 214 N HA 0.065 4.805 4.740 -0.000 0.000 0.257 214 N C 1.501 176.960 175.510 -0.085 0.000 1.232 214 N CA -0.325 52.675 53.050 -0.083 0.000 0.920 214 N CB 1.417 39.837 38.487 -0.112 0.000 1.105 214 N HN 0.322 nan 8.380 nan 0.000 0.444 215 L N -0.107 121.011 121.223 -0.175 0.000 2.341 215 L HA 0.020 4.360 4.340 -0.000 0.000 0.214 215 L C 0.309 177.033 176.870 -0.242 0.000 1.115 215 L CA 0.705 55.430 54.840 -0.192 0.000 0.820 215 L CB -0.317 41.434 42.059 -0.513 0.000 0.944 215 L HN 0.628 nan 8.230 nan 0.000 0.452 216 D N -2.607 117.592 120.400 -0.335 0.000 2.759 216 D HA 0.308 4.948 4.640 -0.000 0.000 0.321 216 D C -0.932 175.236 176.300 -0.219 0.000 1.267 216 D CA -0.565 53.276 54.000 -0.265 0.000 0.933 216 D CB 1.477 42.024 40.800 -0.423 0.000 1.431 216 D HN -0.297 nan 8.370 nan 0.000 0.504 217 S N -0.952 114.642 115.700 -0.177 0.000 2.672 217 S HA 0.680 5.150 4.470 -0.000 0.000 0.291 217 S C -0.630 173.862 174.600 -0.181 0.000 1.145 217 S CA -0.908 57.191 58.200 -0.169 0.000 1.013 217 S CB 1.369 64.497 63.200 -0.120 0.000 1.017 217 S HN 0.675 nan 8.310 nan 0.000 0.487 218 K N 0.967 121.230 120.400 -0.228 0.000 2.395 218 K HA 0.853 5.173 4.320 -0.000 0.000 0.272 218 K C -0.543 175.870 176.600 -0.312 0.000 0.984 218 K CA -1.246 54.896 56.287 -0.241 0.000 0.816 218 K CB 0.778 33.134 32.500 -0.240 0.000 1.504 218 K HN 0.643 nan 8.250 nan 0.000 0.375 219 G N -0.439 108.157 108.800 -0.340 0.000 2.684 219 G HA2 0.558 4.518 3.960 -0.000 0.000 0.290 219 G HA3 0.558 4.518 3.960 -0.000 0.000 0.290 219 G C -2.033 172.623 174.900 -0.407 0.000 1.425 219 G CA -0.625 44.215 45.100 -0.432 0.000 0.822 219 G HN 0.280 nan 8.290 nan 0.000 0.482 220 Y N -0.368 119.628 120.300 -0.507 0.000 2.334 220 Y HA 0.718 5.268 4.550 -0.000 0.000 0.328 220 Y C 0.892 176.452 175.900 -0.567 0.000 1.130 220 Y CA -0.900 56.845 58.100 -0.592 0.000 1.163 220 Y CB 2.042 39.946 38.460 -0.927 0.000 1.207 220 Y HN 0.742 nan 8.280 nan 0.000 0.471 221 G N 1.911 110.747 108.800 0.060 0.000 2.619 221 G HA2 0.630 4.590 3.960 -0.000 0.000 0.296 221 G HA3 0.630 4.590 3.960 -0.000 0.000 0.296 221 G C -1.431 173.849 174.900 0.632 0.000 1.334 221 G CA -0.967 44.347 45.100 0.356 0.000 0.934 221 G HN 0.539 nan 8.290 nan 0.000 0.476 222 I N 1.365 122.250 120.570 0.524 0.000 2.416 222 I HA 0.433 4.603 4.170 -0.000 0.000 0.288 222 I C 0.777 176.991 176.117 0.162 0.000 1.051 222 I CA -0.259 61.218 61.300 0.294 0.000 1.375 222 I CB 1.445 39.540 38.000 0.158 0.000 1.407 222 I HN 0.508 nan 8.210 nan 0.000 0.516 223 A N 5.081 127.897 122.820 -0.007 0.000 2.325 223 A HA 0.853 5.173 4.320 -0.000 0.000 0.333 223 A C -0.086 177.358 177.584 -0.234 0.000 1.155 223 A CA -0.391 51.469 52.037 -0.295 0.000 0.814 223 A CB 1.109 19.753 19.000 -0.594 0.000 1.206 223 A HN 0.725 nan 8.150 nan 0.000 0.482 224 T N -0.441 113.952 114.554 -0.268 0.000 2.896 224 T HA 0.730 5.079 4.350 -0.000 0.000 0.297 224 T C -3.195 171.363 174.700 -0.236 0.000 1.108 224 T CA -2.061 59.914 62.100 -0.208 0.000 1.004 224 T CB 1.460 70.240 68.868 -0.148 0.000 1.159 224 T HN 0.298 nan 8.240 nan 0.000 0.499 225 P HA 0.205 nan 4.420 nan 0.000 0.269 225 P C -0.319 176.875 177.300 -0.176 0.000 1.209 225 P CA -0.460 62.519 63.100 -0.202 0.000 0.776 225 P CB 0.368 31.971 31.700 -0.162 0.000 0.876 226 K N 1.991 122.281 120.400 -0.183 0.000 2.491 226 K HA 0.122 4.442 4.320 -0.000 0.000 0.279 226 K C 1.301 177.840 176.600 -0.103 0.000 1.026 226 K CA 1.390 57.592 56.287 -0.141 0.000 1.070 226 K CB -0.696 31.722 32.500 -0.137 0.000 0.887 226 K HN 0.803 nan 8.250 nan 0.000 0.481 227 G N 2.041 110.792 108.800 -0.082 0.000 2.179 227 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.260 227 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.260 227 G C 0.180 175.044 174.900 -0.061 0.000 0.977 227 G CA 0.454 45.518 45.100 -0.061 0.000 0.641 227 G HN 0.686 nan 8.290 nan 0.000 0.533 228 S N 0.572 116.225 115.700 -0.078 0.000 2.552 228 S HA 0.386 4.856 4.470 -0.000 0.000 0.289 228 S C 1.862 176.427 174.600 -0.059 0.000 1.304 228 S CA 1.001 59.155 58.200 -0.077 0.000 1.063 228 S CB 0.692 63.831 63.200 -0.101 0.000 0.848 228 S HN 1.575 nan 8.310 nan 0.000 0.499 229 S N 4.415 120.085 115.700 -0.051 0.000 2.607 229 S HA -0.002 4.467 4.470 -0.000 0.000 0.224 229 S C 1.336 175.919 174.600 -0.029 0.000 0.969 229 S CA 0.117 58.298 58.200 -0.033 0.000 0.927 229 S CB -0.186 62.998 63.200 -0.026 0.000 0.772 229 S HN 0.661 nan 8.310 nan 0.000 0.533 230 L N 1.993 123.186 121.223 -0.051 0.000 2.375 230 L HA 0.416 4.756 4.340 -0.000 0.000 0.215 230 L C 2.253 179.112 176.870 -0.017 0.000 1.108 230 L CA 1.079 55.890 54.840 -0.048 0.000 0.830 230 L CB -1.107 40.875 42.059 -0.128 0.000 0.959 230 L HN 0.356 nan 8.230 nan 0.000 0.457 231 G N -0.201 108.581 108.800 -0.029 0.000 2.476 231 G HA2 -0.421 3.539 3.960 -0.000 0.000 0.218 231 G HA3 -0.421 3.539 3.960 -0.000 0.000 0.218 231 G C 1.467 176.376 174.900 0.014 0.000 1.164 231 G CA 1.054 46.146 45.100 -0.013 0.000 0.768 231 G HN 0.501 nan 8.290 nan 0.000 0.560 232 N N 1.168 119.876 118.700 0.013 0.000 2.043 232 N HA -0.036 4.704 4.740 -0.000 0.000 0.193 232 N C 2.413 177.944 175.510 0.036 0.000 1.037 232 N CA 2.094 55.157 53.050 0.023 0.000 0.851 232 N CB -0.511 37.987 38.487 0.017 0.000 1.027 232 N HN 0.255 nan 8.380 nan 0.000 0.422 233 A N -0.039 122.809 122.820 0.047 0.000 1.902 233 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 233 A C 2.470 180.098 177.584 0.074 0.000 1.181 233 A CA 1.660 53.736 52.037 0.066 0.000 0.623 233 A CB -0.954 18.101 19.000 0.092 0.000 0.818 233 A HN 0.207 nan 8.150 nan 0.000 0.443 234 V N 0.807 120.770 119.914 0.082 0.000 2.343 234 V HA -0.280 3.839 4.120 -0.000 0.000 0.247 234 V C 2.457 178.587 176.094 0.061 0.000 1.051 234 V CA 2.397 64.747 62.300 0.083 0.000 1.036 234 V CB -1.092 30.778 31.823 0.078 0.000 0.654 234 V HN 0.772 nan 8.190 nan 0.000 0.451 235 N N 0.267 119.002 118.700 0.057 0.000 2.084 235 N HA -0.147 4.593 4.740 -0.000 0.000 0.190 235 N C 1.664 177.199 175.510 0.041 0.000 1.030 235 N CA 1.655 54.740 53.050 0.057 0.000 0.849 235 N CB -0.300 38.218 38.487 0.051 0.000 1.012 235 N HN 0.449 nan 8.380 nan 0.000 0.423 236 L N -0.405 120.837 121.223 0.033 0.000 2.131 236 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 236 L C 2.415 179.285 176.870 -0.000 0.000 1.092 236 L CA 1.078 55.930 54.840 0.020 0.000 0.759 236 L CB -0.630 41.443 42.059 0.025 0.000 0.903 236 L HN 0.243 nan 8.230 nan 0.000 0.435 237 A N -0.181 122.638 122.820 -0.002 0.000 1.898 237 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 237 A C 2.355 179.889 177.584 -0.083 0.000 1.181 237 A CA 1.534 53.533 52.037 -0.062 0.000 0.620 237 A CB -0.729 18.252 19.000 -0.030 0.000 0.819 237 A HN 0.170 nan 8.150 nan 0.000 0.442 238 V N 0.238 120.144 119.914 -0.014 0.000 2.343 238 V HA -0.268 3.851 4.120 -0.000 0.000 0.247 238 V C 2.579 178.684 176.094 0.018 0.000 1.051 238 V CA 2.007 64.321 62.300 0.023 0.000 1.036 238 V CB -0.761 31.124 31.823 0.102 0.000 0.654 238 V HN 0.571 nan 8.190 nan 0.000 0.451 239 L N -0.193 121.038 121.223 0.014 0.000 2.046 239 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 239 L C 2.591 179.452 176.870 -0.016 0.000 1.077 239 L CA 2.067 56.912 54.840 0.009 0.000 0.747 239 L CB -0.657 41.408 42.059 0.011 0.000 0.896 239 L HN 0.330 nan 8.230 nan 0.000 0.432 240 K N 0.813 121.185 120.400 -0.046 0.000 2.026 240 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 240 K C 2.147 178.689 176.600 -0.097 0.000 1.048 240 K CA 1.339 57.582 56.287 -0.072 0.000 0.929 240 K CB -0.103 32.331 32.500 -0.109 0.000 0.713 240 K HN 0.223 nan 8.250 nan 0.000 0.439 241 L N 1.016 122.155 121.223 -0.140 0.000 2.131 241 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 241 L C 2.374 179.223 176.870 -0.035 0.000 1.092 241 L CA 1.172 55.938 54.840 -0.123 0.000 0.759 241 L CB -0.599 41.371 42.059 -0.147 0.000 0.903 241 L HN 0.353 nan 8.230 nan 0.000 0.435 242 N N 0.488 119.186 118.700 -0.004 0.000 2.135 242 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 242 N C 1.731 177.249 175.510 0.013 0.000 1.027 242 N CA 1.322 54.389 53.050 0.028 0.000 0.849 242 N CB 0.062 38.576 38.487 0.045 0.000 1.002 242 N HN 0.251 nan 8.380 nan 0.000 0.425 243 E N -0.745 119.456 120.200 0.001 0.000 2.204 243 E HA -0.118 4.232 4.350 -0.000 0.000 0.195 243 E C 1.074 177.674 176.600 0.001 0.000 0.990 243 E CA 0.675 57.076 56.400 0.001 0.000 0.821 243 E CB 0.081 29.779 29.700 -0.002 0.000 0.750 243 E HN 0.414 nan 8.360 nan 0.000 0.477 244 Q N -0.941 118.856 119.800 -0.005 0.000 2.360 244 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 244 Q C 1.193 177.198 176.000 0.009 0.000 0.915 244 Q CA 0.726 56.529 55.803 0.001 0.000 0.943 244 Q CB 1.223 29.958 28.738 -0.006 0.000 1.064 244 Q HN 0.409 nan 8.270 nan 0.000 0.511 245 G N 1.084 109.893 108.800 0.014 0.000 2.179 245 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.260 245 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.260 245 G C 0.738 175.658 174.900 0.033 0.000 0.977 245 G CA 0.548 45.663 45.100 0.025 0.000 0.641 245 G HN 0.399 nan 8.290 nan 0.000 0.533 246 L N 0.678 121.914 121.223 0.021 0.000 2.046 246 L HA 0.174 4.513 4.340 -0.000 0.000 0.208 246 L C 2.756 179.649 176.870 0.039 0.000 1.077 246 L CA 2.547 57.399 54.840 0.019 0.000 0.747 246 L CB -0.467 41.585 42.059 -0.012 0.000 0.896 246 L HN 0.413 nan 8.230 nan 0.000 0.432 247 L N -0.751 120.509 121.223 0.062 0.000 2.046 247 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 247 L C 2.240 179.224 176.870 0.190 0.000 1.077 247 L CA 1.402 56.328 54.840 0.144 0.000 0.747 247 L CB -0.988 41.190 42.059 0.198 0.000 0.896 247 L HN 0.318 nan 8.230 nan 0.000 0.432 248 D N 0.157 120.631 120.400 0.123 0.000 2.144 248 D HA -0.180 4.460 4.640 -0.000 0.000 0.200 248 D C 2.113 178.491 176.300 0.130 0.000 0.978 248 D CA 1.075 55.141 54.000 0.111 0.000 0.833 248 D CB 0.026 40.867 40.800 0.069 0.000 0.961 248 D HN 0.276 nan 8.370 nan 0.000 0.470 249 K N 0.774 121.239 120.400 0.107 0.000 2.057 249 K HA -0.075 4.245 4.320 -0.000 0.000 0.207 249 K C 2.281 178.968 176.600 0.145 0.000 1.049 249 K CA 0.641 56.989 56.287 0.101 0.000 0.931 249 K CB -0.060 32.479 32.500 0.064 0.000 0.714 249 K HN 0.077 nan 8.250 nan 0.000 0.440 250 L N 0.747 122.074 121.223 0.173 0.000 2.141 250 L HA -0.142 4.197 4.340 -0.000 0.000 0.209 250 L C 2.656 179.871 176.870 0.575 0.000 1.094 250 L CA 1.172 56.179 54.840 0.278 0.000 0.763 250 L CB -0.350 41.696 42.059 -0.022 0.000 0.908 250 L HN 0.240 nan 8.230 nan 0.000 0.437 251 K N 0.235 120.929 120.400 0.490 0.000 2.057 251 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 251 K C 1.935 178.743 176.600 0.345 0.000 1.050 251 K CA 1.186 57.661 56.287 0.313 0.000 0.935 251 K CB 0.087 32.520 32.500 -0.113 0.000 0.715 251 K HN 0.274 nan 8.250 nan 0.000 0.439 252 N N 1.411 120.284 118.700 0.288 0.000 2.120 252 N HA -0.203 4.536 4.740 -0.000 0.000 0.188 252 N C 1.641 177.297 175.510 0.242 0.000 1.024 252 N CA 1.148 54.394 53.050 0.326 0.000 0.852 252 N CB -0.170 38.460 38.487 0.239 0.000 1.003 252 N HN 0.297 nan 8.380 nan 0.000 0.424 253 K N 0.021 120.512 120.400 0.150 0.000 2.032 253 K HA -0.150 4.170 4.320 -0.000 0.000 0.209 253 K C 1.476 177.951 176.600 -0.208 0.000 1.048 253 K CA 1.407 57.637 56.287 -0.094 0.000 0.927 253 K CB -0.158 32.198 32.500 -0.240 0.000 0.712 253 K HN 0.192 nan 8.250 nan 0.000 0.441 254 W N -1.140 120.326 121.300 0.277 0.000 3.077 254 W HA 0.098 4.758 4.660 -0.000 0.000 0.266 254 W C 1.802 178.354 176.519 0.055 0.000 1.300 254 W CA -0.659 56.786 57.345 0.167 0.000 1.586 254 W CB 0.137 29.688 29.460 0.151 0.000 1.103 254 W HN 0.196 nan 8.180 nan 0.000 0.652 255 W N -2.174 119.117 121.300 -0.015 0.000 2.780 255 W HA -0.014 4.646 4.660 -0.000 0.000 0.272 255 W C 1.294 177.528 176.519 -0.475 0.000 1.116 255 W CA 0.791 57.930 57.345 -0.344 0.000 1.600 255 W CB -0.490 28.417 29.460 -0.922 0.000 1.086 255 W HN -0.107 nan 8.180 nan 0.000 0.584 256 Y N -0.084 120.426 120.300 0.351 0.000 2.607 256 Y HA 0.055 4.604 4.550 -0.000 0.000 0.276 256 Y C 1.950 177.913 175.900 0.105 0.000 1.117 256 Y CA 0.073 58.289 58.100 0.192 0.000 1.273 256 Y CB -1.059 37.501 38.460 0.167 0.000 1.282 256 Y HN -0.254 nan 8.280 nan 0.000 0.514 257 D N 0.814 121.335 120.400 0.201 0.000 2.182 257 D HA -0.162 4.478 4.640 -0.000 0.000 0.201 257 D C 1.490 177.814 176.300 0.040 0.000 0.986 257 D CA 1.387 55.441 54.000 0.089 0.000 0.847 257 D CB -0.032 40.779 40.800 0.018 0.000 0.942 257 D HN 0.270 nan 8.370 nan 0.000 0.467 258 K N 0.638 121.055 120.400 0.029 0.000 2.397 258 K HA 0.185 4.505 4.320 -0.000 0.000 0.202 258 K C 0.585 177.207 176.600 0.037 0.000 1.022 258 K CA -0.229 56.064 56.287 0.010 0.000 1.141 258 K CB 0.385 32.874 32.500 -0.019 0.000 0.857 258 K HN -0.049 nan 8.250 nan 0.000 0.514 259 G N 1.014 109.857 108.800 0.071 0.000 2.391 259 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.234 259 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.234 259 G C -0.137 174.782 174.900 0.033 0.000 1.284 259 G CA -0.173 44.966 45.100 0.064 0.000 0.873 259 G HN 0.441 nan 8.290 nan 0.000 0.549 260 E N 0.271 120.473 120.200 0.003 0.000 2.501 260 E HA 0.146 4.496 4.350 -0.000 0.000 0.201 260 E C 0.233 176.836 176.600 0.004 0.000 1.016 260 E CA -0.331 56.069 56.400 -0.001 0.000 0.920 260 E CB 0.422 30.110 29.700 -0.020 0.000 1.023 260 E HN 0.420 nan 8.360 nan 0.000 0.474 261 c N 0.000 118.610 118.600 0.017 0.000 2.653 261 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 261 c CA 0.000 56.341 56.329 0.020 0.000 1.963 261 c CB 0.000 42.522 42.510 0.019 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568