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 1ia3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLKPNVAIIV AALKPALGIG YKGKMPWRLR KEIRYFKDVT TRTTKPNTRN DATA SEQUENCE AVIMGRKTWE SIPQKFRPLP DRLNIILSRS YENEIIDDNI IHASSIESSL DATA SEQUENCE NLVSDVERVF IIGGAEIYNE LINNSLVSHL LITEIEHPSP ESIEMDTFLK DATA SEQUENCE FPLESWTKQP KSELQKFVGD TVLEDDIKEG DFTYNYTLWT RK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 2 L N 6.441 127.664 121.223 -0.000 0.000 2.275 2 L HA 0.559 4.918 4.340 0.030 0.000 0.288 2 L C -0.166 176.706 176.870 0.004 0.000 1.046 2 L CA 0.344 55.185 54.840 0.002 0.000 0.805 2 L CB 0.856 42.916 42.059 0.001 0.000 1.193 2 L HN 0.730 nan 8.230 nan 0.000 0.426 3 K N 3.920 124.324 120.400 0.007 0.000 3.540 3 K HA -0.157 4.181 4.320 0.030 0.000 0.274 3 K C -2.158 174.448 176.600 0.011 0.000 0.890 3 K CA 0.449 56.742 56.287 0.010 0.000 0.701 3 K CB -1.833 30.672 32.500 0.009 0.000 1.523 3 K HN 0.613 nan 8.250 nan 0.000 0.450 4 P HA 0.074 nan 4.420 nan 0.000 0.272 4 P C -0.067 177.245 177.300 0.021 0.000 1.230 4 P CA -0.260 62.843 63.100 0.005 0.000 0.788 4 P CB 0.602 32.297 31.700 -0.008 0.000 0.949 5 N N 0.330 119.048 118.700 0.030 0.000 2.497 5 N HA 0.238 4.996 4.740 0.030 0.000 0.271 5 N C -0.319 175.224 175.510 0.056 0.000 1.142 5 N CA -0.142 52.955 53.050 0.079 0.000 0.965 5 N CB 0.754 39.322 38.487 0.135 0.000 1.077 5 N HN 0.148 nan 8.380 nan 0.000 0.462 6 V N 0.581 120.549 119.914 0.090 0.000 2.715 6 V HA 0.793 4.932 4.120 0.030 0.000 0.310 6 V C -0.034 176.132 176.094 0.121 0.000 1.054 6 V CA -0.944 61.385 62.300 0.049 0.000 0.928 6 V CB 1.776 33.636 31.823 0.062 0.000 1.007 6 V HN 0.772 nan 8.190 nan 0.000 0.437 7 A N 3.994 126.847 122.820 0.056 0.000 2.374 7 A HA 0.893 5.231 4.320 0.030 0.000 0.317 7 A C -0.925 176.799 177.584 0.232 0.000 1.094 7 A CA -0.605 51.533 52.037 0.170 0.000 0.765 7 A CB 1.055 20.153 19.000 0.162 0.000 1.268 7 A HN 0.732 nan 8.150 nan 0.000 0.438 8 I N 1.863 122.558 120.570 0.208 0.000 2.392 8 I HA 0.444 4.633 4.170 0.030 0.000 0.295 8 I C -0.511 175.773 176.117 0.278 0.000 0.985 8 I CA -0.408 61.042 61.300 0.250 0.000 1.221 8 I CB 1.586 39.663 38.000 0.129 0.000 1.366 8 I HN 0.645 nan 8.210 nan 0.000 0.467 9 I N 7.349 128.141 120.570 0.371 0.000 2.466 9 I HA 0.659 4.847 4.170 0.030 0.000 0.289 9 I C -1.507 174.771 176.117 0.269 0.000 1.026 9 I CA -0.446 61.048 61.300 0.323 0.000 1.078 9 I CB 1.637 39.852 38.000 0.359 0.000 1.249 9 I HN 0.381 nan 8.210 nan 0.000 0.429 10 V N 6.468 126.452 119.914 0.118 0.000 3.178 10 V HA 0.880 5.019 4.120 0.030 0.000 0.302 10 V C -1.358 174.748 176.094 0.020 0.000 1.262 10 V CA -0.234 62.049 62.300 -0.027 0.000 1.030 10 V CB 2.249 33.785 31.823 -0.479 0.000 1.074 10 V HN 0.860 nan 8.190 nan 0.000 0.438 11 A N 3.823 126.660 122.820 0.028 0.000 2.318 11 A HA 1.022 5.361 4.320 0.030 0.000 0.317 11 A C -0.320 177.295 177.584 0.051 0.000 1.159 11 A CA 0.076 52.133 52.037 0.033 0.000 0.799 11 A CB 1.299 20.350 19.000 0.084 0.000 1.194 11 A HN 2.138 nan 8.150 nan 0.000 0.479 12 A N 1.923 124.704 122.820 -0.065 0.000 2.486 12 A HA 0.676 5.015 4.320 0.030 0.000 0.300 12 A C -1.262 176.245 177.584 -0.128 0.000 1.048 12 A CA -0.514 51.505 52.037 -0.030 0.000 0.696 12 A CB 1.176 20.107 19.000 -0.116 0.000 1.278 12 A HN 1.466 nan 8.150 nan 0.000 0.405 13 L N 1.872 123.067 121.223 -0.048 0.000 2.290 13 L HA 0.413 4.771 4.340 0.030 0.000 0.284 13 L C 0.165 177.054 176.870 0.032 0.000 1.078 13 L CA 0.134 54.932 54.840 -0.070 0.000 0.815 13 L CB 0.446 42.551 42.059 0.077 0.000 1.162 13 L HN 0.659 nan 8.230 nan 0.000 0.435 14 K N 6.461 126.872 120.400 0.019 0.000 2.154 14 K HA 0.326 4.665 4.320 0.030 0.000 0.264 14 K C -1.779 174.860 176.600 0.065 0.000 1.008 14 K CA -1.342 54.971 56.287 0.043 0.000 0.937 14 K CB 0.654 33.177 32.500 0.038 0.000 1.002 14 K HN 0.470 nan 8.250 nan 0.000 0.469 15 P HA 0.059 nan 4.420 nan 0.000 0.245 15 P C 0.565 177.892 177.300 0.045 0.000 1.199 15 P CA 0.378 63.506 63.100 0.047 0.000 0.807 15 P CB 0.300 32.022 31.700 0.037 0.000 1.002 16 A N 0.469 123.333 122.820 0.073 0.000 2.167 16 A HA 0.105 4.443 4.320 0.030 0.000 0.214 16 A C 1.058 178.736 177.584 0.157 0.000 1.151 16 A CA 0.264 52.349 52.037 0.080 0.000 0.735 16 A CB -1.115 17.942 19.000 0.096 0.000 0.802 16 A HN 0.152 nan 8.150 nan 0.000 0.467 17 L N -1.868 119.430 121.223 0.125 0.000 3.548 17 L HA -0.177 4.181 4.340 0.030 0.000 0.443 17 L C 0.790 177.751 176.870 0.152 0.000 1.286 17 L CA -0.264 54.613 54.840 0.062 0.000 0.863 17 L CB -2.423 39.591 42.059 -0.074 0.000 1.734 17 L HN 0.442 nan 8.230 nan 0.000 0.873 18 G N 0.761 109.690 108.800 0.216 0.000 2.406 18 G HA2 0.480 4.458 3.960 0.030 0.000 0.251 18 G HA3 0.480 4.458 3.960 0.030 0.000 0.251 18 G C 0.895 175.803 174.900 0.014 0.000 1.271 18 G CA 0.096 45.175 45.100 -0.035 0.000 0.859 18 G HN 0.636 nan 8.290 nan 0.000 0.540 19 I N -0.116 120.350 120.570 -0.174 0.000 4.403 19 I HA 0.563 4.751 4.170 0.030 0.000 0.331 19 I C 0.702 176.661 176.117 -0.264 0.000 1.327 19 I CA -0.160 61.090 61.300 -0.084 0.000 1.175 19 I CB 0.750 38.719 38.000 -0.051 0.000 1.165 19 I HN 0.633 nan 8.210 nan 0.000 0.413 20 G N 0.430 109.024 108.800 -0.343 0.000 2.506 20 G HA2 0.464 4.442 3.960 0.030 0.000 0.292 20 G HA3 0.464 4.442 3.960 0.030 0.000 0.292 20 G C -2.512 172.264 174.900 -0.207 0.000 1.425 20 G CA -0.545 44.359 45.100 -0.328 0.000 0.788 20 G HN 0.080 nan 8.290 nan 0.000 0.490 21 Y N 0.428 120.545 120.300 -0.305 0.000 2.301 21 Y HA 0.446 5.014 4.550 0.030 0.000 0.325 21 Y C 0.438 176.236 175.900 -0.171 0.000 1.103 21 Y CA 0.508 58.476 58.100 -0.220 0.000 1.182 21 Y CB 1.127 39.466 38.460 -0.202 0.000 1.139 21 Y HN 1.679 nan 8.280 nan 0.000 0.443 22 K N 3.070 123.112 120.400 -0.595 0.000 3.257 22 K HA -0.031 4.307 4.320 0.030 0.000 0.270 22 K C 1.076 177.519 176.600 -0.262 0.000 0.984 22 K CA 1.545 57.552 56.287 -0.466 0.000 0.739 22 K CB -2.560 29.572 32.500 -0.613 0.000 1.351 22 K HN 2.450 nan 8.250 nan 0.000 0.463 23 G N -1.894 106.779 108.800 -0.212 0.000 2.179 23 G HA2 -0.114 3.864 3.960 0.030 0.000 0.260 23 G HA3 -0.114 3.864 3.960 0.030 0.000 0.260 23 G C 0.063 174.869 174.900 -0.157 0.000 0.977 23 G CA 1.175 46.179 45.100 -0.160 0.000 0.641 23 G HN 2.176 nan 8.290 nan 0.000 0.533 24 K N -0.704 119.590 120.400 -0.177 0.000 2.443 24 K HA 0.827 5.166 4.320 0.030 0.000 0.251 24 K C -0.054 176.365 176.600 -0.302 0.000 0.972 24 K CA -1.282 54.886 56.287 -0.199 0.000 0.833 24 K CB 0.946 33.356 32.500 -0.150 0.000 1.317 24 K HN 0.077 nan 8.250 nan 0.000 0.441 25 M N 2.285 121.642 119.600 -0.404 0.000 2.219 25 M HA 0.184 4.682 4.480 0.030 0.000 0.353 25 M C -1.595 174.211 176.300 -0.823 0.000 1.304 25 M CA -1.673 53.157 55.300 -0.783 0.000 1.115 25 M CB 0.517 32.621 32.600 -0.827 0.000 1.664 25 M HN 0.479 nan 8.290 nan 0.000 0.459 26 P HA -0.028 nan 4.420 nan 0.000 0.244 26 P C -1.440 175.665 177.300 -0.325 0.000 1.211 26 P CA 0.780 63.531 63.100 -0.581 0.000 0.760 26 P CB -0.290 31.128 31.700 -0.471 0.000 0.961 27 W N -1.761 119.427 121.300 -0.186 0.000 3.075 27 W HA 0.614 5.293 4.660 0.031 0.000 0.334 27 W C -0.941 175.449 176.519 -0.214 0.000 1.243 27 W CA -1.465 55.708 57.345 -0.287 0.000 1.170 27 W CB 0.867 29.841 29.460 -0.810 0.000 1.452 27 W HN -0.442 nan 8.180 nan 0.000 0.572 28 R N 2.329 122.896 120.500 0.111 0.000 2.472 28 R HA 0.532 4.891 4.340 0.030 0.000 0.294 28 R C -1.746 174.599 176.300 0.075 0.000 1.243 28 R CA -0.516 55.624 56.100 0.068 0.000 1.023 28 R CB 0.469 30.795 30.300 0.044 0.000 1.157 28 R HN 0.766 nan 8.270 nan 0.000 0.530 29 L N 5.591 126.840 121.223 0.044 0.000 2.301 29 L HA 0.462 4.820 4.340 0.030 0.000 0.278 29 L C 1.280 178.181 176.870 0.051 0.000 1.022 29 L CA -0.660 54.172 54.840 -0.013 0.000 0.854 29 L CB 1.589 43.450 42.059 -0.330 0.000 1.226 29 L HN 0.564 nan 8.230 nan 0.000 0.429 30 R N 1.300 121.860 120.500 0.100 0.000 2.092 30 R HA -0.097 4.261 4.340 0.030 0.000 0.231 30 R C 1.597 177.983 176.300 0.145 0.000 1.119 30 R CA 1.285 57.446 56.100 0.102 0.000 0.970 30 R CB 0.055 30.408 30.300 0.089 0.000 0.864 30 R HN 0.516 nan 8.270 nan 0.000 0.440 31 K N 0.259 120.785 120.400 0.211 0.000 2.155 31 K HA -0.097 4.241 4.320 0.030 0.000 0.203 31 K C 2.023 178.827 176.600 0.341 0.000 1.052 31 K CA 0.651 57.096 56.287 0.264 0.000 0.948 31 K CB 0.069 32.735 32.500 0.277 0.000 0.728 31 K HN 0.064 nan 8.250 nan 0.000 0.448 32 E N 1.394 121.782 120.200 0.314 0.000 2.110 32 E HA -0.148 4.220 4.350 0.030 0.000 0.193 32 E C 1.879 178.649 176.600 0.282 0.000 0.988 32 E CA 1.012 57.586 56.400 0.290 0.000 0.804 32 E CB -0.009 29.614 29.700 -0.129 0.000 0.745 32 E HN 0.293 nan 8.360 nan 0.000 0.458 33 I N 0.273 120.954 120.570 0.184 0.000 2.226 33 I HA -0.272 3.917 4.170 0.030 0.000 0.245 33 I C 2.850 179.104 176.117 0.228 0.000 1.100 33 I CA 1.029 62.438 61.300 0.182 0.000 1.374 33 I CB -0.315 37.740 38.000 0.092 0.000 1.057 33 I HN 0.026 nan 8.210 nan 0.000 0.413 34 R N 0.245 120.860 120.500 0.192 0.000 2.081 34 R HA -0.244 4.115 4.340 0.030 0.000 0.235 34 R C 2.547 178.930 176.300 0.140 0.000 1.131 34 R CA 1.765 57.953 56.100 0.146 0.000 0.960 34 R CB -0.458 29.920 30.300 0.130 0.000 0.856 34 R HN 0.373 nan 8.270 nan 0.000 0.436 35 Y N 0.156 120.490 120.300 0.058 0.000 2.145 35 Y HA -0.303 4.265 4.550 0.031 0.000 0.286 35 Y C 1.911 177.768 175.900 -0.072 0.000 1.145 35 Y CA 2.042 60.101 58.100 -0.068 0.000 1.148 35 Y CB -0.563 37.774 38.460 -0.206 0.000 0.981 35 Y HN 0.145 nan 8.280 nan 0.000 0.507 36 F N 1.415 121.326 119.950 -0.065 0.000 2.065 36 F HA -0.277 4.268 4.527 0.030 0.000 0.298 36 F C 2.522 178.183 175.800 -0.232 0.000 1.112 36 F CA 2.548 60.447 58.000 -0.168 0.000 1.212 36 F CB -0.559 38.436 39.000 -0.008 0.000 0.975 36 F HN 0.032 nan 8.300 nan 0.000 0.476 37 K N 0.150 120.431 120.400 -0.199 0.000 2.002 37 K HA -0.215 4.124 4.320 0.030 0.000 0.209 37 K C 1.846 178.253 176.600 -0.321 0.000 1.048 37 K CA 2.059 58.188 56.287 -0.264 0.000 0.930 37 K CB -0.430 32.039 32.500 -0.053 0.000 0.714 37 K HN 0.259 nan 8.250 nan 0.000 0.438 38 D N 0.352 120.600 120.400 -0.254 0.000 2.092 38 D HA -0.156 4.503 4.640 0.030 0.000 0.193 38 D C 2.033 178.129 176.300 -0.340 0.000 0.994 38 D CA 1.310 55.167 54.000 -0.239 0.000 0.828 38 D CB -0.384 40.318 40.800 -0.163 0.000 0.963 38 D HN 0.059 nan 8.370 nan 0.000 0.450 39 V N 1.239 120.834 119.914 -0.532 0.000 2.295 39 V HA -0.239 3.900 4.120 0.030 0.000 0.246 39 V C 2.667 178.376 176.094 -0.641 0.000 1.049 39 V CA 2.296 64.257 62.300 -0.565 0.000 1.024 39 V CB -1.167 30.183 31.823 -0.788 0.000 0.648 39 V HN 0.385 nan 8.190 nan 0.000 0.447 40 T N -1.775 112.247 114.554 -0.888 0.000 3.035 40 T HA -0.128 4.240 4.350 0.030 0.000 0.268 40 T C 1.630 176.091 174.700 -0.398 0.000 1.109 40 T CA 1.609 63.144 62.100 -0.941 0.000 1.119 40 T CB -0.427 67.777 68.868 -1.107 0.000 0.900 40 T HN 0.666 nan 8.240 nan 0.000 0.503 41 T N -0.711 113.661 114.554 -0.304 0.000 3.033 41 T HA 0.247 4.615 4.350 0.030 0.000 0.248 41 T C 1.110 175.757 174.700 -0.087 0.000 1.040 41 T CA -0.517 61.492 62.100 -0.151 0.000 1.133 41 T CB -0.185 68.603 68.868 -0.132 0.000 0.895 41 T HN 0.277 nan 8.240 nan 0.000 0.465 42 R N 2.945 123.383 120.500 -0.104 0.000 2.570 42 R HA 0.411 4.770 4.340 0.030 0.000 0.277 42 R C 0.154 176.433 176.300 -0.036 0.000 1.039 42 R CA 0.379 56.440 56.100 -0.065 0.000 1.065 42 R CB 0.211 30.467 30.300 -0.072 0.000 0.964 42 R HN 0.608 nan 8.270 nan 0.000 0.428 43 T N -2.598 111.936 114.554 -0.034 0.000 2.901 43 T HA 0.326 4.694 4.350 0.030 0.000 0.293 43 T C 0.831 175.507 174.700 -0.040 0.000 1.084 43 T CA -0.554 61.526 62.100 -0.034 0.000 1.008 43 T CB 2.065 70.920 68.868 -0.022 0.000 1.170 43 T HN 0.632 nan 8.240 nan 0.000 0.509 44 T N -2.871 111.655 114.554 -0.047 0.000 2.987 44 T HA 0.425 4.793 4.350 0.030 0.000 0.248 44 T C 0.952 175.631 174.700 -0.034 0.000 0.997 44 T CA 0.657 62.731 62.100 -0.043 0.000 1.013 44 T CB -0.552 68.283 68.868 -0.055 0.000 1.077 44 T HN 1.031 nan 8.240 nan 0.000 0.483 45 K N 2.690 123.069 120.400 -0.036 0.000 2.258 45 K HA 0.553 4.891 4.320 0.030 0.000 0.264 45 K C -1.320 175.267 176.600 -0.022 0.000 1.007 45 K CA -1.161 55.109 56.287 -0.028 0.000 0.941 45 K CB -0.945 31.537 32.500 -0.030 0.000 0.966 45 K HN 0.282 nan 8.250 nan 0.000 0.480 46 P HA -0.151 nan 4.420 nan 0.000 0.210 46 P C -0.028 177.265 177.300 -0.011 0.000 1.191 46 P CA 1.066 64.158 63.100 -0.013 0.000 0.917 46 P CB 0.195 31.889 31.700 -0.011 0.000 0.778 47 N N 0.184 118.877 118.700 -0.010 0.000 2.575 47 N HA 0.089 4.847 4.740 0.030 0.000 0.275 47 N C 0.186 175.692 175.510 -0.008 0.000 1.202 47 N CA 0.230 53.276 53.050 -0.008 0.000 0.945 47 N CB 0.238 38.721 38.487 -0.007 0.000 1.247 47 N HN 0.361 nan 8.380 nan 0.000 0.510 48 T N -1.780 112.769 114.554 -0.010 0.000 2.940 48 T HA 0.693 5.061 4.350 0.030 0.000 0.288 48 T C 0.045 174.743 174.700 -0.004 0.000 1.045 48 T CA -0.874 61.221 62.100 -0.008 0.000 1.018 48 T CB 2.594 71.453 68.868 -0.015 0.000 1.151 48 T HN 0.271 nan 8.240 nan 0.000 0.529 49 R N 0.287 120.788 120.500 0.002 0.000 2.831 49 R HA 0.626 4.984 4.340 0.030 0.000 0.266 49 R C -1.267 175.048 176.300 0.025 0.000 1.051 49 R CA -1.075 55.032 56.100 0.012 0.000 0.943 49 R CB 0.864 31.174 30.300 0.016 0.000 1.228 49 R HN 0.518 nan 8.270 nan 0.000 0.467 50 N N -0.622 118.109 118.700 0.051 0.000 2.477 50 N HA 0.565 5.323 4.740 0.030 0.000 0.284 50 N C -1.117 174.455 175.510 0.104 0.000 1.182 50 N CA -0.487 52.623 53.050 0.099 0.000 0.949 50 N CB 1.905 40.530 38.487 0.230 0.000 1.204 50 N HN 0.711 nan 8.380 nan 0.000 0.526 51 A N 0.089 122.981 122.820 0.120 0.000 2.350 51 A HA 0.630 4.968 4.320 0.030 0.000 0.324 51 A C -0.409 177.291 177.584 0.193 0.000 1.118 51 A CA -0.698 51.408 52.037 0.115 0.000 0.783 51 A CB 0.720 19.761 19.000 0.068 0.000 1.236 51 A HN 0.426 nan 8.150 nan 0.000 0.457 52 V N 0.561 120.582 119.914 0.178 0.000 2.417 52 V HA 0.751 4.889 4.120 0.030 0.000 0.291 52 V C -0.472 175.729 176.094 0.178 0.000 1.024 52 V CA -0.549 61.884 62.300 0.221 0.000 0.861 52 V CB 0.772 32.724 31.823 0.215 0.000 0.985 52 V HN 0.651 nan 8.190 nan 0.000 0.436 53 I N 6.642 127.320 120.570 0.180 0.000 2.412 53 I HA 0.699 4.887 4.170 0.030 0.000 0.296 53 I C 0.071 176.263 176.117 0.125 0.000 0.987 53 I CA -0.535 60.840 61.300 0.125 0.000 1.180 53 I CB 1.841 39.904 38.000 0.104 0.000 1.340 53 I HN 0.892 nan 8.210 nan 0.000 0.455 54 M N 3.921 123.575 119.600 0.091 0.000 2.569 54 M HA 0.718 5.216 4.480 0.030 0.000 0.279 54 M C -0.599 175.719 176.300 0.030 0.000 1.253 54 M CA -0.703 54.639 55.300 0.069 0.000 0.867 54 M CB 1.974 34.660 32.600 0.144 0.000 1.727 54 M HN 0.484 nan 8.290 nan 0.000 0.467 55 G N 0.873 109.667 108.800 -0.009 0.000 2.503 55 G HA2 0.299 4.278 3.960 0.030 0.000 0.257 55 G HA3 0.299 4.278 3.960 0.030 0.000 0.257 55 G C 0.252 175.160 174.900 0.014 0.000 1.214 55 G CA -0.574 44.506 45.100 -0.033 0.000 0.839 55 G HN 1.022 nan 8.290 nan 0.000 0.559 56 R N 0.624 121.097 120.500 -0.044 0.000 2.105 56 R HA -0.104 4.254 4.340 0.030 0.000 0.239 56 R C 2.231 178.584 176.300 0.088 0.000 1.135 56 R CA 1.685 57.790 56.100 0.008 0.000 0.967 56 R CB -0.177 30.029 30.300 -0.157 0.000 0.861 56 R HN 0.600 nan 8.270 nan 0.000 0.442 57 K N -0.827 119.584 120.400 0.018 0.000 2.097 57 K HA -0.075 4.264 4.320 0.030 0.000 0.206 57 K C 2.043 178.663 176.600 0.033 0.000 1.049 57 K CA 1.895 58.191 56.287 0.014 0.000 0.933 57 K CB -0.080 32.402 32.500 -0.031 0.000 0.717 57 K HN 0.188 nan 8.250 nan 0.000 0.442 58 T N 0.828 115.403 114.554 0.036 0.000 2.708 58 T HA -0.206 4.162 4.350 0.030 0.000 0.266 58 T C 1.215 175.989 174.700 0.124 0.000 1.037 58 T CA 1.165 63.290 62.100 0.041 0.000 1.146 58 T CB -0.320 68.554 68.868 0.011 0.000 0.865 58 T HN 0.459 nan 8.240 nan 0.000 0.435 59 W N 2.180 123.483 121.300 0.005 0.000 2.317 59 W HA -0.204 4.474 4.660 0.030 0.000 0.318 59 W C 1.903 178.443 176.519 0.036 0.000 1.227 59 W CA 1.665 59.035 57.345 0.041 0.000 1.269 59 W CB -0.280 29.224 29.460 0.074 0.000 1.155 59 W HN 0.414 nan 8.180 nan 0.000 0.484 60 E N 0.105 120.397 120.200 0.153 0.000 2.209 60 E HA -0.220 4.148 4.350 0.030 0.000 0.196 60 E C 2.266 178.826 176.600 -0.067 0.000 0.993 60 E CA 1.895 58.302 56.400 0.013 0.000 0.819 60 E CB -0.351 29.397 29.700 0.080 0.000 0.745 60 E HN 0.259 nan 8.360 nan 0.000 0.477 61 S N 0.502 116.174 115.700 -0.047 0.000 2.481 61 S HA -0.039 4.449 4.470 0.030 0.000 0.231 61 S C 0.987 175.539 174.600 -0.080 0.000 0.996 61 S CA 0.098 58.261 58.200 -0.060 0.000 0.942 61 S CB -0.289 62.880 63.200 -0.053 0.000 0.768 61 S HN 0.063 nan 8.310 nan 0.000 0.520 62 I N 2.994 123.488 120.570 -0.126 0.000 2.441 62 I HA 0.289 4.478 4.170 0.030 0.000 0.287 62 I C -2.479 173.549 176.117 -0.149 0.000 1.049 62 I CA -2.577 58.653 61.300 -0.116 0.000 1.381 62 I CB 0.711 38.604 38.000 -0.177 0.000 1.409 62 I HN -0.019 nan 8.210 nan 0.000 0.523 63 P HA -0.062 nan 4.420 nan 0.000 0.264 63 P C 0.414 177.565 177.300 -0.248 0.000 1.193 63 P CA -0.104 62.919 63.100 -0.129 0.000 0.763 63 P CB 0.478 32.139 31.700 -0.065 0.000 0.810 64 Q N 3.721 123.365 119.800 -0.259 0.000 2.173 64 Q HA -0.296 4.062 4.340 0.030 0.000 0.208 64 Q C 0.774 176.610 176.000 -0.272 0.000 0.989 64 Q CA 1.893 57.543 55.803 -0.255 0.000 0.872 64 Q CB -0.570 28.065 28.738 -0.173 0.000 0.909 64 Q HN 0.283 nan 8.270 nan 0.000 0.420 65 K N 0.099 120.263 120.400 -0.393 0.000 2.283 65 K HA -0.022 4.316 4.320 0.030 0.000 0.202 65 K C 0.909 177.279 176.600 -0.384 0.000 1.048 65 K CA 0.992 57.011 56.287 -0.446 0.000 0.948 65 K CB -0.015 32.092 32.500 -0.656 0.000 0.742 65 K HN 0.271 nan 8.250 nan 0.000 0.458 66 F N 1.517 121.408 119.950 -0.099 0.000 2.660 66 F HA 0.210 4.755 4.527 0.031 0.000 0.302 66 F C 0.284 176.010 175.800 -0.123 0.000 1.103 66 F CA -0.716 57.230 58.000 -0.090 0.000 1.340 66 F CB -0.295 38.660 39.000 -0.074 0.000 1.048 66 F HN -0.086 nan 8.300 nan 0.000 0.551 67 R N 0.373 120.833 120.500 -0.066 0.000 2.750 67 R HA 0.632 4.990 4.340 0.030 0.000 0.281 67 R C -3.161 173.122 176.300 -0.027 0.000 0.972 67 R CA -1.814 54.173 56.100 -0.190 0.000 0.912 67 R CB 1.190 31.045 30.300 -0.742 0.000 1.187 67 R HN -0.212 nan 8.270 nan 0.000 0.464 68 P HA 0.140 nan 4.420 nan 0.000 0.274 68 P C -0.267 177.140 177.300 0.179 0.000 1.256 68 P CA -0.606 62.667 63.100 0.289 0.000 0.795 68 P CB 0.683 32.602 31.700 0.365 0.000 1.038 69 L N 2.194 123.544 121.223 0.212 0.000 2.513 69 L HA 0.142 4.500 4.340 0.030 0.000 0.272 69 L C -1.640 175.300 176.870 0.117 0.000 1.187 69 L CA -1.592 53.339 54.840 0.151 0.000 0.895 69 L CB -0.432 41.734 42.059 0.178 0.000 1.147 69 L HN 0.264 nan 8.230 nan 0.000 0.483 70 P HA 0.036 nan 4.420 nan 0.000 0.272 70 P C -0.356 176.967 177.300 0.039 0.000 1.223 70 P CA -0.041 63.096 63.100 0.062 0.000 0.784 70 P CB 0.697 32.428 31.700 0.051 0.000 0.923 71 D N -1.265 119.155 120.400 0.033 0.000 3.079 71 D HA -0.172 4.487 4.640 0.030 0.000 0.214 71 D C -0.008 176.303 176.300 0.018 0.000 1.145 71 D CA 1.260 55.270 54.000 0.017 0.000 0.958 71 D CB -0.998 39.800 40.800 -0.003 0.000 1.117 71 D HN 0.566 nan 8.370 nan 0.000 0.416 72 R N -0.570 119.952 120.500 0.037 0.000 2.771 72 R HA 0.575 4.933 4.340 0.030 0.000 0.274 72 R C -0.689 175.651 176.300 0.067 0.000 0.987 72 R CA -0.988 55.141 56.100 0.048 0.000 0.908 72 R CB 1.683 32.012 30.300 0.049 0.000 1.213 72 R HN -0.038 nan 8.270 nan 0.000 0.468 73 L N 2.099 123.359 121.223 0.063 0.000 2.361 73 L HA 0.241 4.599 4.340 0.030 0.000 0.278 73 L C -0.665 176.252 176.870 0.079 0.000 1.113 73 L CA 0.469 55.345 54.840 0.058 0.000 0.849 73 L CB 0.336 42.420 42.059 0.040 0.000 1.155 73 L HN 0.501 nan 8.230 nan 0.000 0.452 74 N N 6.490 125.240 118.700 0.084 0.000 2.438 74 N HA 0.421 5.180 4.740 0.030 0.000 0.282 74 N C -1.000 174.513 175.510 0.005 0.000 1.037 74 N CA -0.502 52.607 53.050 0.098 0.000 0.942 74 N CB 1.519 40.122 38.487 0.192 0.000 1.136 74 N HN 0.505 nan 8.380 nan 0.000 0.481 75 I N 3.152 123.736 120.570 0.022 0.000 2.406 75 I HA 0.391 4.580 4.170 0.030 0.000 0.290 75 I C -0.682 175.416 176.117 -0.031 0.000 0.999 75 I CA -0.743 60.552 61.300 -0.009 0.000 1.124 75 I CB 1.441 39.457 38.000 0.027 0.000 1.289 75 I HN 0.290 nan 8.210 nan 0.000 0.441 76 I N 6.988 127.511 120.570 -0.078 0.000 2.406 76 I HA 0.391 4.580 4.170 0.030 0.000 0.290 76 I C -0.450 175.680 176.117 0.022 0.000 0.999 76 I CA -0.198 61.052 61.300 -0.083 0.000 1.124 76 I CB 1.476 39.293 38.000 -0.306 0.000 1.289 76 I HN 0.292 nan 8.210 nan 0.000 0.441 77 L N 4.967 126.181 121.223 -0.015 0.000 2.309 77 L HA 0.762 5.120 4.340 0.030 0.000 0.282 77 L C 0.115 176.849 176.870 -0.226 0.000 1.036 77 L CA -0.377 54.435 54.840 -0.046 0.000 0.806 77 L CB 1.678 43.717 42.059 -0.034 0.000 1.220 77 L HN 0.663 nan 8.230 nan 0.000 0.429 78 S N 1.341 116.832 115.700 -0.349 0.000 2.533 78 S HA 0.384 4.872 4.470 0.030 0.000 0.271 78 S C 0.369 174.777 174.600 -0.320 0.000 1.143 78 S CA -0.761 57.099 58.200 -0.566 0.000 0.891 78 S CB 1.750 64.133 63.200 -1.363 0.000 1.105 78 S HN 0.696 nan 8.310 nan 0.000 0.468 79 R N 1.479 121.846 120.500 -0.222 0.000 2.237 79 R HA -0.025 4.334 4.340 0.030 0.000 0.219 79 R C 1.924 178.164 176.300 -0.099 0.000 1.080 79 R CA 1.500 57.529 56.100 -0.119 0.000 0.995 79 R CB -0.175 30.072 30.300 -0.089 0.000 0.875 79 R HN 0.724 nan 8.270 nan 0.000 0.462 80 S N -0.907 114.699 115.700 -0.158 0.000 2.548 80 S HA 0.060 4.548 4.470 0.030 0.000 0.215 80 S C 0.184 174.809 174.600 0.043 0.000 0.976 80 S CA -0.326 57.828 58.200 -0.076 0.000 0.908 80 S CB 0.101 63.246 63.200 -0.091 0.000 0.781 80 S HN 0.036 nan 8.310 nan 0.000 0.519 81 Y N 2.765 123.021 120.300 -0.073 0.000 2.304 81 Y HA 0.567 5.135 4.550 0.031 0.000 0.327 81 Y C 0.839 176.724 175.900 -0.025 0.000 1.209 81 Y CA -1.790 56.268 58.100 -0.069 0.000 1.299 81 Y CB 0.299 38.663 38.460 -0.160 0.000 1.249 81 Y HN 0.152 nan 8.280 nan 0.000 0.519 82 E N 1.434 121.739 120.200 0.176 0.000 2.319 82 E HA 0.145 4.514 4.350 0.030 0.000 0.268 82 E C -0.617 176.025 176.600 0.071 0.000 1.050 82 E CA -0.675 55.777 56.400 0.087 0.000 0.878 82 E CB 0.577 30.308 29.700 0.052 0.000 1.066 82 E HN 0.469 nan 8.360 nan 0.000 0.406 83 N N 2.415 121.143 118.700 0.045 0.000 2.399 83 N HA 0.070 4.828 4.740 0.030 0.000 0.259 83 N C -0.245 175.269 175.510 0.006 0.000 1.160 83 N CA 0.242 53.310 53.050 0.031 0.000 0.946 83 N CB 0.584 39.086 38.487 0.024 0.000 1.156 83 N HN 0.439 nan 8.380 nan 0.000 0.489 84 E N 2.070 122.264 120.200 -0.010 0.000 2.343 84 E HA 0.381 4.749 4.350 0.030 0.000 0.278 84 E C -1.180 175.370 176.600 -0.083 0.000 0.910 84 E CA -0.658 55.712 56.400 -0.050 0.000 0.757 84 E CB 1.553 31.207 29.700 -0.077 0.000 1.218 84 E HN 0.318 nan 8.360 nan 0.000 0.435 85 I N 6.096 126.616 120.570 -0.083 0.000 2.301 85 I HA 0.146 4.334 4.170 0.030 0.000 0.292 85 I C 1.128 177.165 176.117 -0.133 0.000 1.046 85 I CA -0.310 60.935 61.300 -0.092 0.000 1.282 85 I CB 0.708 38.673 38.000 -0.058 0.000 1.409 85 I HN 0.677 nan 8.210 nan 0.000 0.484 86 I N 4.232 124.686 120.570 -0.193 0.000 2.206 86 I HA -0.099 4.089 4.170 0.030 0.000 0.239 86 I C 0.629 176.672 176.117 -0.124 0.000 1.078 86 I CA 1.346 62.516 61.300 -0.217 0.000 1.367 86 I CB -0.419 37.369 38.000 -0.353 0.000 1.078 86 I HN 0.664 nan 8.210 nan 0.000 0.413 87 D N -1.602 118.741 120.400 -0.095 0.000 2.812 87 D HA 0.054 4.712 4.640 0.030 0.000 0.318 87 D C 0.105 176.384 176.300 -0.036 0.000 1.234 87 D CA -0.528 53.442 54.000 -0.051 0.000 0.989 87 D CB 0.459 41.240 40.800 -0.032 0.000 1.442 87 D HN -0.192 nan 8.370 nan 0.000 0.537 88 D N -1.689 118.701 120.400 -0.017 0.000 2.309 88 D HA -0.040 4.619 4.640 0.030 0.000 0.212 88 D C 0.579 176.880 176.300 0.002 0.000 0.968 88 D CA 0.985 54.980 54.000 -0.008 0.000 0.882 88 D CB 0.112 40.911 40.800 -0.001 0.000 0.918 88 D HN 0.267 nan 8.370 nan 0.000 0.503 89 N N -0.817 117.889 118.700 0.010 0.000 2.227 89 N HA 0.167 4.926 4.740 0.030 0.000 0.196 89 N C -0.286 175.239 175.510 0.026 0.000 1.142 89 N CA 0.069 53.139 53.050 0.033 0.000 0.887 89 N CB 1.564 40.090 38.487 0.064 0.000 1.022 89 N HN 0.214 nan 8.380 nan 0.000 0.500 90 I N 1.354 121.911 120.570 -0.021 0.000 2.498 90 I HA 0.420 4.608 4.170 0.030 0.000 0.290 90 I C -0.756 175.281 176.117 -0.133 0.000 1.032 90 I CA -0.541 60.705 61.300 -0.089 0.000 1.073 90 I CB 2.439 40.361 38.000 -0.129 0.000 1.251 90 I HN -0.310 nan 8.210 nan 0.000 0.426 91 I N 4.856 125.353 120.570 -0.120 0.000 2.509 91 I HA 0.383 4.571 4.170 0.030 0.000 0.293 91 I C -0.535 175.564 176.117 -0.030 0.000 1.020 91 I CA -0.510 60.739 61.300 -0.086 0.000 1.088 91 I CB 1.890 39.868 38.000 -0.036 0.000 1.267 91 I HN 0.533 nan 8.210 nan 0.000 0.430 92 H N 4.158 123.097 119.070 -0.218 0.000 2.457 92 H HA 0.806 5.380 4.556 0.031 0.000 0.335 92 H C -0.587 174.702 175.328 -0.065 0.000 1.115 92 H CA -0.832 55.063 56.048 -0.255 0.000 1.219 92 H CB 2.147 31.554 29.762 -0.592 0.000 1.471 92 H HN 0.728 nan 8.280 nan 0.000 0.491 93 A N 1.042 123.952 122.820 0.151 0.000 2.610 93 A HA 0.299 4.638 4.320 0.030 0.000 0.291 93 A C 0.207 177.857 177.584 0.111 0.000 1.086 93 A CA -0.379 51.722 52.037 0.106 0.000 0.677 93 A CB 1.091 20.126 19.000 0.057 0.000 1.278 93 A HN 0.690 nan 8.150 nan 0.000 0.414 94 S N -0.586 115.152 115.700 0.064 0.000 2.524 94 S HA 0.426 4.914 4.470 0.030 0.000 0.215 94 S C 0.524 175.128 174.600 0.006 0.000 0.986 94 S CA 0.750 58.963 58.200 0.022 0.000 0.911 94 S CB -0.454 62.756 63.200 0.016 0.000 0.805 94 S HN 2.141 nan 8.310 nan 0.000 0.501 95 S N -0.203 115.507 115.700 0.017 0.000 2.550 95 S HA 0.552 5.040 4.470 0.030 0.000 0.270 95 S C 0.374 174.986 174.600 0.021 0.000 1.145 95 S CA -0.807 57.401 58.200 0.014 0.000 0.852 95 S CB 0.819 64.027 63.200 0.013 0.000 1.119 95 S HN 0.154 nan 8.310 nan 0.000 0.465 96 I N 0.981 121.564 120.570 0.023 0.000 2.226 96 I HA -0.128 4.060 4.170 0.030 0.000 0.245 96 I C 2.361 178.493 176.117 0.025 0.000 1.100 96 I CA 1.872 63.190 61.300 0.029 0.000 1.374 96 I CB -0.195 37.827 38.000 0.037 0.000 1.057 96 I HN 1.019 nan 8.210 nan 0.000 0.413 97 E N 0.060 120.273 120.200 0.022 0.000 2.072 97 E HA -0.196 4.172 4.350 0.030 0.000 0.191 97 E C 2.224 178.834 176.600 0.016 0.000 0.985 97 E CA 1.407 57.818 56.400 0.018 0.000 0.801 97 E CB 0.078 29.788 29.700 0.017 0.000 0.750 97 E HN 0.470 nan 8.360 nan 0.000 0.452 98 S N 0.186 115.896 115.700 0.016 0.000 2.368 98 S HA -0.191 4.297 4.470 0.030 0.000 0.225 98 S C 2.103 176.712 174.600 0.016 0.000 1.030 98 S CA 1.310 59.519 58.200 0.016 0.000 0.999 98 S CB -0.287 62.925 63.200 0.019 0.000 0.844 98 S HN 0.457 nan 8.310 nan 0.000 0.459 99 S N 2.067 117.779 115.700 0.020 0.000 2.368 99 S HA -0.018 4.470 4.470 0.030 0.000 0.225 99 S C 1.788 176.397 174.600 0.014 0.000 1.030 99 S CA 0.961 59.172 58.200 0.019 0.000 0.999 99 S CB -0.757 62.458 63.200 0.025 0.000 0.844 99 S HN 0.464 nan 8.310 nan 0.000 0.459 100 L N 1.699 122.931 121.223 0.014 0.000 2.275 100 L HA -0.015 4.343 4.340 0.030 0.000 0.215 100 L C 2.261 179.135 176.870 0.006 0.000 1.119 100 L CA 0.733 55.580 54.840 0.010 0.000 0.790 100 L CB -0.778 41.288 42.059 0.011 0.000 0.919 100 L HN 0.317 nan 8.230 nan 0.000 0.443 101 N N 0.048 118.752 118.700 0.007 0.000 2.381 101 N HA -0.095 4.663 4.740 0.030 0.000 0.182 101 N C 1.424 176.935 175.510 0.001 0.000 1.025 101 N CA 0.966 54.018 53.050 0.004 0.000 0.888 101 N CB 0.041 38.531 38.487 0.005 0.000 0.965 101 N HN 0.223 nan 8.380 nan 0.000 0.438 102 L N 0.545 121.768 121.223 0.001 0.000 2.592 102 L HA 0.169 4.528 4.340 0.030 0.000 0.227 102 L C 0.696 177.563 176.870 -0.004 0.000 1.127 102 L CA 0.164 55.002 54.840 -0.003 0.000 0.884 102 L CB -1.046 41.010 42.059 -0.006 0.000 1.065 102 L HN -0.100 nan 8.230 nan 0.000 0.457 103 V N -1.893 118.020 119.914 -0.002 0.000 2.732 103 V HA 0.929 5.068 4.120 0.030 0.000 0.310 103 V C -0.016 176.076 176.094 -0.003 0.000 1.053 103 V CA -0.477 61.822 62.300 -0.002 0.000 0.957 103 V CB 1.938 33.762 31.823 0.002 0.000 1.018 103 V HN 0.314 nan 8.190 nan 0.000 0.452 104 S N 0.606 116.304 115.700 -0.004 0.000 2.556 104 S HA 0.693 5.181 4.470 0.030 0.000 0.271 104 S C 0.025 174.622 174.600 -0.005 0.000 1.135 104 S CA 0.422 58.619 58.200 -0.005 0.000 0.858 104 S CB 1.117 64.314 63.200 -0.005 0.000 1.114 104 S HN 2.603 nan 8.310 nan 0.000 0.468 105 D N -1.322 119.074 120.400 -0.007 0.000 2.746 105 D HA -0.036 4.622 4.640 0.030 0.000 0.236 105 D C -0.156 176.140 176.300 -0.007 0.000 1.129 105 D CA 0.920 54.916 54.000 -0.008 0.000 0.691 105 D CB -2.233 38.564 40.800 -0.006 0.000 1.077 105 D HN 1.077 nan 8.370 nan 0.000 0.432 106 V N -0.377 119.531 119.914 -0.009 0.000 2.459 106 V HA 0.561 4.699 4.120 0.030 0.000 0.295 106 V C 1.286 177.366 176.094 -0.024 0.000 1.029 106 V CA 0.251 62.545 62.300 -0.010 0.000 0.874 106 V CB 1.776 33.596 31.823 -0.006 0.000 0.985 106 V HN 0.539 nan 8.190 nan 0.000 0.438 107 E N 4.314 124.498 120.200 -0.028 0.000 2.035 107 E HA 0.181 4.549 4.350 0.030 0.000 0.191 107 E C 0.645 177.193 176.600 -0.087 0.000 0.966 107 E CA 0.347 56.716 56.400 -0.051 0.000 0.823 107 E CB 0.470 30.140 29.700 -0.049 0.000 0.791 107 E HN 0.592 nan 8.360 nan 0.000 0.459 108 R N 0.020 120.459 120.500 -0.102 0.000 2.832 108 R HA 0.507 4.865 4.340 0.030 0.000 0.271 108 R C -1.396 174.740 176.300 -0.274 0.000 0.996 108 R CA -0.718 55.236 56.100 -0.244 0.000 0.977 108 R CB 2.561 32.639 30.300 -0.368 0.000 1.168 108 R HN 0.100 nan 8.270 nan 0.000 0.482 109 V N 2.723 122.399 119.914 -0.397 0.000 2.540 109 V HA 0.629 4.767 4.120 0.030 0.000 0.302 109 V C -1.674 174.172 176.094 -0.413 0.000 1.035 109 V CA -0.508 61.650 62.300 -0.237 0.000 0.873 109 V CB 1.280 33.063 31.823 -0.068 0.000 0.992 109 V HN 0.568 nan 8.190 nan 0.000 0.428 110 F N 5.831 125.837 119.950 0.093 0.000 2.540 110 F HA 0.610 5.155 4.527 0.029 0.000 0.317 110 F C 0.146 176.037 175.800 0.151 0.000 1.104 110 F CA -0.661 57.416 58.000 0.128 0.000 0.913 110 F CB 2.003 41.065 39.000 0.104 0.000 1.170 110 F HN 0.316 nan 8.300 nan 0.000 0.450 111 I N 4.941 125.723 120.570 0.352 0.000 2.325 111 I HA 0.247 4.436 4.170 0.030 0.000 0.291 111 I C 1.015 177.372 176.117 0.400 0.000 1.019 111 I CA -0.103 61.377 61.300 0.300 0.000 1.302 111 I CB 1.132 39.287 38.000 0.258 0.000 1.401 111 I HN 0.699 nan 8.210 nan 0.000 0.485 112 I N 2.867 123.627 120.570 0.317 0.000 4.057 112 I HA 0.619 4.808 4.170 0.030 0.000 0.334 112 I C 0.696 176.886 176.117 0.122 0.000 1.308 112 I CA -0.087 61.425 61.300 0.353 0.000 1.125 112 I CB 0.327 38.591 38.000 0.439 0.000 1.034 112 I HN 0.674 nan 8.210 nan 0.000 0.401 113 G N 0.290 108.938 108.800 -0.253 0.000 2.347 113 G HA2 0.275 4.253 3.960 0.030 0.000 0.341 113 G HA3 0.275 4.253 3.960 0.030 0.000 0.341 113 G C -0.342 174.318 174.900 -0.401 0.000 1.287 113 G CA -0.537 44.085 45.100 -0.797 0.000 0.984 113 G HN 0.426 nan 8.290 nan 0.000 0.526 114 G N -1.103 107.478 108.800 -0.364 0.000 2.829 114 G HA2 0.684 4.662 3.960 0.030 0.000 0.173 114 G HA3 0.684 4.662 3.960 0.030 0.000 0.173 114 G C 1.711 176.305 174.900 -0.511 0.000 1.476 114 G CA 1.410 46.239 45.100 -0.452 0.000 1.072 114 G HN 1.900 nan 8.290 nan 0.000 0.577 115 A N -0.730 121.978 122.820 -0.186 0.000 1.883 115 A HA -0.092 4.246 4.320 0.030 0.000 0.217 115 A C 2.133 179.729 177.584 0.019 0.000 1.186 115 A CA 2.361 54.396 52.037 -0.004 0.000 0.624 115 A CB -0.748 18.247 19.000 -0.008 0.000 0.822 115 A HN 0.695 nan 8.150 nan 0.000 0.444 116 E N -0.503 119.678 120.200 -0.032 0.000 2.051 116 E HA -0.166 4.202 4.350 0.030 0.000 0.192 116 E C 1.920 178.526 176.600 0.009 0.000 0.991 116 E CA 1.193 57.592 56.400 -0.002 0.000 0.799 116 E CB -0.146 29.540 29.700 -0.023 0.000 0.748 116 E HN 0.492 nan 8.360 nan 0.000 0.449 117 I N 0.810 121.346 120.570 -0.056 0.000 2.127 117 I HA -0.289 3.899 4.170 0.030 0.000 0.241 117 I C 2.264 178.429 176.117 0.080 0.000 1.075 117 I CA 1.453 62.731 61.300 -0.036 0.000 1.334 117 I CB -1.400 36.522 38.000 -0.131 0.000 1.040 117 I HN 0.238 nan 8.210 nan 0.000 0.405 118 Y N 1.565 121.936 120.300 0.119 0.000 2.081 118 Y HA -0.244 4.326 4.550 0.033 0.000 0.280 118 Y C 2.541 178.611 175.900 0.284 0.000 1.163 118 Y CA 1.326 59.559 58.100 0.222 0.000 1.135 118 Y CB -1.368 37.235 38.460 0.238 0.000 0.970 118 Y HN 0.297 nan 8.280 nan 0.000 0.498 119 N N -0.083 118.854 118.700 0.395 0.000 2.289 119 N HA -0.145 4.613 4.740 0.030 0.000 0.184 119 N C 1.787 177.413 175.510 0.192 0.000 1.016 119 N CA 1.321 54.549 53.050 0.297 0.000 0.872 119 N CB -0.201 38.407 38.487 0.203 0.000 0.973 119 N HN 0.460 nan 8.380 nan 0.000 0.433 120 E N -0.109 120.178 120.200 0.145 0.000 2.102 120 E HA 0.108 4.476 4.350 0.030 0.000 0.190 120 E C 1.403 178.054 176.600 0.086 0.000 0.971 120 E CA 0.327 56.783 56.400 0.093 0.000 0.821 120 E CB 0.085 29.822 29.700 0.062 0.000 0.777 120 E HN 0.041 nan 8.360 nan 0.000 0.460 121 L N 0.520 121.802 121.223 0.098 0.000 2.395 121 L HA 0.043 4.402 4.340 0.030 0.000 0.218 121 L C 1.909 178.810 176.870 0.052 0.000 1.130 121 L CA 0.498 55.386 54.840 0.080 0.000 0.826 121 L CB -0.327 41.787 42.059 0.091 0.000 0.941 121 L HN 0.243 nan 8.230 nan 0.000 0.451 122 I N 0.173 120.748 120.570 0.008 0.000 2.530 122 I HA -0.254 3.934 4.170 0.030 0.000 0.257 122 I C 1.689 177.815 176.117 0.016 0.000 1.179 122 I CA 1.432 62.645 61.300 -0.146 0.000 1.440 122 I CB -0.308 37.424 38.000 -0.446 0.000 1.087 122 I HN 0.340 nan 8.210 nan 0.000 0.440 123 N N 0.721 119.449 118.700 0.047 0.000 2.322 123 N HA -0.001 4.757 4.740 0.030 0.000 0.194 123 N C 0.204 175.747 175.510 0.054 0.000 1.126 123 N CA 0.066 53.153 53.050 0.063 0.000 0.845 123 N CB -0.452 38.070 38.487 0.058 0.000 0.976 123 N HN 0.382 nan 8.380 nan 0.000 0.475 124 N N 1.182 119.916 118.700 0.057 0.000 2.434 124 N HA 0.015 4.774 4.740 0.030 0.000 0.272 124 N C 1.025 176.565 175.510 0.051 0.000 1.040 124 N CA 0.043 53.122 53.050 0.047 0.000 0.956 124 N CB 1.152 39.669 38.487 0.049 0.000 1.108 124 N HN 0.009 nan 8.380 nan 0.000 0.481 125 S N 3.670 119.387 115.700 0.029 0.000 2.507 125 S HA -0.054 4.434 4.470 0.030 0.000 0.235 125 S C 1.860 176.475 174.600 0.024 0.000 0.988 125 S CA 0.323 58.530 58.200 0.012 0.000 0.944 125 S CB -0.268 62.926 63.200 -0.011 0.000 0.762 125 S HN 0.639 nan 8.310 nan 0.000 0.526 126 L N 1.169 122.415 121.223 0.040 0.000 2.201 126 L HA 0.073 4.431 4.340 0.030 0.000 0.212 126 L C 0.531 177.450 176.870 0.082 0.000 1.105 126 L CA 0.292 55.162 54.840 0.049 0.000 0.775 126 L CB -0.498 41.589 42.059 0.045 0.000 0.913 126 L HN 0.228 nan 8.230 nan 0.000 0.440 127 V N 0.799 120.776 119.914 0.105 0.000 2.415 127 V HA -0.013 4.125 4.120 0.030 0.000 0.267 127 V C 1.203 177.435 176.094 0.229 0.000 1.042 127 V CA 0.677 63.081 62.300 0.172 0.000 1.000 127 V CB 0.979 32.903 31.823 0.168 0.000 1.015 127 V HN 0.376 nan 8.190 nan 0.000 0.478 128 S N 2.786 118.628 115.700 0.237 0.000 2.520 128 S HA 0.241 4.729 4.470 0.030 0.000 0.219 128 S C 0.302 174.935 174.600 0.056 0.000 1.028 128 S CA -0.171 58.100 58.200 0.118 0.000 0.921 128 S CB 0.180 63.434 63.200 0.090 0.000 0.844 128 S HN 0.771 nan 8.310 nan 0.000 0.495 129 H N 0.172 119.434 119.070 0.320 0.000 2.806 129 H HA 0.654 5.229 4.556 0.031 0.000 0.367 129 H C -1.309 174.073 175.328 0.090 0.000 1.136 129 H CA -0.670 55.527 56.048 0.248 0.000 1.178 129 H CB 1.513 31.308 29.762 0.056 0.000 1.718 129 H HN 0.095 nan 8.280 nan 0.000 0.540 130 L N 3.374 124.670 121.223 0.122 0.000 2.305 130 L HA 0.401 4.759 4.340 0.030 0.000 0.284 130 L C -0.919 176.025 176.870 0.122 0.000 1.013 130 L CA -0.839 53.969 54.840 -0.054 0.000 0.819 130 L CB 1.271 43.063 42.059 -0.445 0.000 1.227 130 L HN 0.295 nan 8.230 nan 0.000 0.417 131 L N 5.403 126.704 121.223 0.131 0.000 2.283 131 L HA 0.473 4.831 4.340 0.030 0.000 0.281 131 L C -0.264 176.733 176.870 0.210 0.000 1.033 131 L CA 0.276 55.234 54.840 0.196 0.000 0.848 131 L CB 0.877 43.056 42.059 0.199 0.000 1.226 131 L HN 0.440 nan 8.230 nan 0.000 0.429 132 I N 1.964 122.676 120.570 0.236 0.000 2.362 132 I HA 0.304 4.492 4.170 0.030 0.000 0.289 132 I C 0.070 176.312 176.117 0.208 0.000 0.994 132 I CA -0.358 61.036 61.300 0.157 0.000 1.158 132 I CB 1.663 39.694 38.000 0.051 0.000 1.315 132 I HN 0.401 nan 8.210 nan 0.000 0.451 133 T N 5.833 120.479 114.554 0.153 0.000 2.728 133 T HA 0.210 4.579 4.350 0.030 0.000 0.296 133 T C -0.096 174.610 174.700 0.010 0.000 0.940 133 T CA -0.489 61.688 62.100 0.127 0.000 1.013 133 T CB 0.215 69.154 68.868 0.119 0.000 0.912 133 T HN 0.465 nan 8.240 nan 0.000 0.484 134 E N 3.519 123.736 120.200 0.028 0.000 2.115 134 E HA 0.351 4.719 4.350 0.030 0.000 0.282 134 E C -0.294 176.281 176.600 -0.041 0.000 0.987 134 E CA -0.351 56.050 56.400 0.002 0.000 0.797 134 E CB 1.184 30.924 29.700 0.066 0.000 1.086 134 E HN 0.557 nan 8.360 nan 0.000 0.397 135 I N 2.516 123.012 120.570 -0.123 0.000 2.392 135 I HA 0.256 4.444 4.170 0.030 0.000 0.295 135 I C 0.388 176.487 176.117 -0.031 0.000 0.985 135 I CA -0.489 60.720 61.300 -0.152 0.000 1.221 135 I CB 1.245 38.916 38.000 -0.548 0.000 1.366 135 I HN 0.369 nan 8.210 nan 0.000 0.467 136 E N 4.230 124.469 120.200 0.065 0.000 2.288 136 E HA 0.452 4.821 4.350 0.030 0.000 0.268 136 E C -1.290 175.406 176.600 0.160 0.000 0.885 136 E CA -0.779 55.673 56.400 0.088 0.000 0.767 136 E CB 2.903 32.625 29.700 0.037 0.000 1.220 136 E HN 0.487 nan 8.360 nan 0.000 0.427 137 H N 2.515 121.583 119.070 -0.002 0.000 2.996 137 H HA 0.211 4.784 4.556 0.029 0.000 0.368 137 H C -2.143 173.129 175.328 -0.094 0.000 1.185 137 H CA -1.825 54.152 56.048 -0.118 0.000 1.160 137 H CB 2.241 31.894 29.762 -0.182 0.000 1.820 137 H HN 0.292 nan 8.280 nan 0.000 0.547 138 P HA -0.098 nan 4.420 nan 0.000 0.218 138 P C 0.448 177.785 177.300 0.063 0.000 1.149 138 P CA 0.797 63.819 63.100 -0.130 0.000 0.817 138 P CB 0.552 32.101 31.700 -0.252 0.000 0.785 139 S N -0.442 115.454 115.700 0.326 0.000 2.112 139 S HA 0.362 4.850 4.470 0.030 0.000 0.151 139 S C -1.896 172.790 174.600 0.143 0.000 1.723 139 S CA -1.538 56.792 58.200 0.217 0.000 1.263 139 S CB 0.501 63.791 63.200 0.150 0.000 1.194 139 S HN -0.161 nan 8.310 nan 0.000 0.419 140 P HA -0.192 nan 4.420 nan 0.000 0.217 140 P C 1.425 178.719 177.300 -0.010 0.000 1.148 140 P CA 1.287 64.398 63.100 0.019 0.000 0.828 140 P CB 0.038 31.782 31.700 0.074 0.000 0.783 141 E N 0.448 120.654 120.200 0.011 0.000 2.268 141 E HA -0.098 4.270 4.350 0.030 0.000 0.195 141 E C 1.541 178.131 176.600 -0.016 0.000 0.995 141 E CA 1.401 57.808 56.400 0.011 0.000 0.836 141 E CB -1.092 28.618 29.700 0.016 0.000 0.763 141 E HN 0.361 nan 8.360 nan 0.000 0.491 142 S N 0.609 116.283 115.700 -0.043 0.000 2.522 142 S HA 0.093 4.581 4.470 0.030 0.000 0.227 142 S C 1.143 175.686 174.600 -0.095 0.000 0.986 142 S CA -0.197 57.970 58.200 -0.056 0.000 0.929 142 S CB -0.462 62.721 63.200 -0.029 0.000 0.769 142 S HN 0.136 nan 8.310 nan 0.000 0.529 143 I N 3.091 123.591 120.570 -0.116 0.000 2.325 143 I HA 0.242 4.430 4.170 0.030 0.000 0.291 143 I C -0.294 175.758 176.117 -0.109 0.000 1.019 143 I CA -0.468 60.773 61.300 -0.099 0.000 1.302 143 I CB 0.802 38.784 38.000 -0.030 0.000 1.401 143 I HN 0.003 nan 8.210 nan 0.000 0.485 144 E N 7.719 127.771 120.200 -0.247 0.000 2.290 144 E HA 0.437 4.806 4.350 0.030 0.000 0.277 144 E C -0.637 175.724 176.600 -0.399 0.000 1.035 144 E CA 0.062 56.216 56.400 -0.409 0.000 0.873 144 E CB 1.362 30.628 29.700 -0.723 0.000 1.029 144 E HN 0.492 nan 8.360 nan 0.000 0.419 145 M N 1.775 121.337 119.600 -0.064 0.000 2.421 145 M HA 0.111 4.609 4.480 0.030 0.000 0.287 145 M C -0.556 175.826 176.300 0.137 0.000 1.183 145 M CA -0.396 54.930 55.300 0.044 0.000 0.916 145 M CB 2.090 34.618 32.600 -0.119 0.000 1.701 145 M HN 0.326 nan 8.290 nan 0.000 0.470 146 D N -0.887 119.518 120.400 0.008 0.000 2.479 146 D HA 0.108 4.766 4.640 0.030 0.000 0.221 146 D C 0.036 176.222 176.300 -0.190 0.000 1.104 146 D CA 0.296 54.295 54.000 -0.002 0.000 0.849 146 D CB 0.429 41.213 40.800 -0.027 0.000 1.072 146 D HN 0.536 nan 8.370 nan 0.000 0.502 147 T N -1.819 112.420 114.554 -0.525 0.000 2.863 147 T HA 0.706 5.074 4.350 0.030 0.000 0.285 147 T C -0.757 173.410 174.700 -0.889 0.000 1.009 147 T CA -0.771 61.063 62.100 -0.442 0.000 0.989 147 T CB 1.517 70.259 68.868 -0.209 0.000 1.004 147 T HN -0.046 nan 8.240 nan 0.000 0.455 148 F N 0.290 120.227 119.950 -0.021 0.000 2.599 148 F HA 0.553 5.099 4.527 0.032 0.000 0.311 148 F C -0.299 175.435 175.800 -0.110 0.000 1.076 148 F CA -1.454 56.513 58.000 -0.055 0.000 0.937 148 F CB 1.797 40.773 39.000 -0.040 0.000 1.282 148 F HN 0.444 nan 8.300 nan 0.000 0.460 149 L N 2.446 123.631 121.223 -0.064 0.000 2.380 149 L HA 0.356 4.715 4.340 0.030 0.000 0.273 149 L C -0.008 176.766 176.870 -0.159 0.000 1.138 149 L CA -0.448 54.177 54.840 -0.359 0.000 0.832 149 L CB 0.932 42.432 42.059 -0.932 0.000 1.124 149 L HN 0.641 nan 8.230 nan 0.000 0.454 150 K N 2.626 122.992 120.400 -0.056 0.000 2.533 150 K HA 0.416 4.754 4.320 0.030 0.000 0.207 150 K C -1.372 175.388 176.600 0.267 0.000 1.052 150 K CA -0.498 55.840 56.287 0.085 0.000 1.030 150 K CB 0.368 32.928 32.500 0.100 0.000 1.522 150 K HN 0.092 nan 8.250 nan 0.000 0.543 151 F N 2.493 122.403 119.950 -0.066 0.000 2.443 151 F HA 0.348 4.890 4.527 0.026 0.000 0.335 151 F C -1.836 173.926 175.800 -0.063 0.000 1.104 151 F CA -3.270 54.660 58.000 -0.116 0.000 1.013 151 F CB 1.388 40.213 39.000 -0.291 0.000 1.136 151 F HN 0.302 nan 8.300 nan 0.000 0.470 152 P HA 0.195 nan 4.420 nan 0.000 0.231 152 P C 0.631 178.079 177.300 0.247 0.000 1.811 152 P CA 0.141 63.348 63.100 0.179 0.000 1.051 152 P CB -0.020 31.787 31.700 0.179 0.000 1.951 153 L N 1.126 122.442 121.223 0.155 0.000 2.456 153 L HA -0.142 4.216 4.340 0.030 0.000 0.224 153 L C 2.239 179.290 176.870 0.302 0.000 1.148 153 L CA 0.858 55.800 54.840 0.170 0.000 0.825 153 L CB -0.644 41.356 42.059 -0.097 0.000 0.937 153 L HN 0.195 nan 8.230 nan 0.000 0.450 154 E N -0.887 119.447 120.200 0.223 0.000 2.338 154 E HA -0.119 4.249 4.350 0.030 0.000 0.197 154 E C 1.673 178.378 176.600 0.174 0.000 1.007 154 E CA 0.742 57.253 56.400 0.184 0.000 0.849 154 E CB -0.426 29.349 29.700 0.125 0.000 0.774 154 E HN 0.245 nan 8.360 nan 0.000 0.506 155 S N -0.298 115.522 115.700 0.200 0.000 2.556 155 S HA 0.161 4.649 4.470 0.030 0.000 0.216 155 S C -0.559 173.997 174.600 -0.075 0.000 0.970 155 S CA -0.342 57.885 58.200 0.045 0.000 0.912 155 S CB -0.052 63.145 63.200 -0.005 0.000 0.790 155 S HN 0.250 nan 8.310 nan 0.000 0.504 156 W N 0.494 121.868 121.300 0.124 0.000 2.882 156 W HA 0.504 5.177 4.660 0.022 0.000 0.345 156 W C -0.470 176.232 176.519 0.306 0.000 1.125 156 W CA -0.616 56.854 57.345 0.208 0.000 1.167 156 W CB 1.114 30.711 29.460 0.229 0.000 1.431 156 W HN -0.317 nan 8.180 nan 0.000 0.543 157 T N 1.997 116.846 114.554 0.491 0.000 2.812 157 T HA 0.235 4.603 4.350 0.030 0.000 0.282 157 T C -0.635 174.069 174.700 0.006 0.000 0.990 157 T CA -0.916 61.310 62.100 0.211 0.000 0.960 157 T CB 1.133 70.049 68.868 0.080 0.000 0.948 157 T HN 0.224 nan 8.240 nan 0.000 0.438 158 K N 3.751 123.859 120.400 -0.486 0.000 2.349 158 K HA 0.144 4.482 4.320 0.030 0.000 0.288 158 K C 0.066 176.404 176.600 -0.437 0.000 1.058 158 K CA -0.460 55.212 56.287 -1.025 0.000 0.953 158 K CB 0.446 32.085 32.500 -1.435 0.000 0.997 158 K HN 0.444 nan 8.250 nan 0.000 0.477 159 Q N 3.791 123.411 119.800 -0.299 0.000 2.317 159 Q HA 0.310 4.668 4.340 0.030 0.000 0.229 159 Q C -2.034 173.896 176.000 -0.117 0.000 0.984 159 Q CA -1.818 53.910 55.803 -0.125 0.000 0.911 159 Q CB 0.568 29.290 28.738 -0.026 0.000 1.217 159 Q HN 0.632 nan 8.270 nan 0.000 0.501 160 P HA 0.039 nan 4.420 nan 0.000 0.272 160 P C 0.226 177.521 177.300 -0.008 0.000 1.230 160 P CA -0.089 62.990 63.100 -0.036 0.000 0.788 160 P CB 0.915 32.606 31.700 -0.014 0.000 0.949 161 K N 1.145 121.546 120.400 0.001 0.000 2.152 161 K HA -0.144 4.194 4.320 0.030 0.000 0.206 161 K C 1.926 178.559 176.600 0.054 0.000 1.048 161 K CA 1.894 58.200 56.287 0.033 0.000 0.933 161 K CB -0.287 32.231 32.500 0.030 0.000 0.721 161 K HN 0.529 nan 8.250 nan 0.000 0.447 162 S N 0.736 116.462 115.700 0.042 0.000 2.383 162 S HA -0.153 4.335 4.470 0.030 0.000 0.229 162 S C 1.638 176.285 174.600 0.077 0.000 1.030 162 S CA 1.004 59.236 58.200 0.054 0.000 1.002 162 S CB -0.255 62.969 63.200 0.040 0.000 0.829 162 S HN 0.311 nan 8.310 nan 0.000 0.467 163 E N 1.202 121.448 120.200 0.076 0.000 2.072 163 E HA -0.012 4.357 4.350 0.030 0.000 0.191 163 E C 2.076 178.772 176.600 0.161 0.000 0.985 163 E CA 0.806 57.274 56.400 0.114 0.000 0.801 163 E CB -0.578 29.181 29.700 0.099 0.000 0.750 163 E HN 0.521 nan 8.360 nan 0.000 0.452 164 L N 1.478 122.783 121.223 0.136 0.000 2.017 164 L HA -0.237 4.121 4.340 0.030 0.000 0.208 164 L C 2.502 179.502 176.870 0.216 0.000 1.073 164 L CA 1.943 56.887 54.840 0.175 0.000 0.745 164 L CB -0.647 41.500 42.059 0.146 0.000 0.894 164 L HN 0.003 nan 8.230 nan 0.000 0.432 165 Q N 0.091 119.986 119.800 0.158 0.000 2.077 165 Q HA -0.277 4.081 4.340 0.030 0.000 0.206 165 Q C 2.270 178.354 176.000 0.140 0.000 0.989 165 Q CA 2.295 58.182 55.803 0.139 0.000 0.853 165 Q CB -0.198 28.599 28.738 0.099 0.000 0.907 165 Q HN 0.520 nan 8.270 nan 0.000 0.418 166 K N -0.980 119.502 120.400 0.136 0.000 2.063 166 K HA -0.169 4.170 4.320 0.030 0.000 0.208 166 K C 1.912 178.595 176.600 0.138 0.000 1.048 166 K CA 1.433 57.789 56.287 0.116 0.000 0.928 166 K CB -0.372 32.196 32.500 0.112 0.000 0.713 166 K HN 0.208 nan 8.250 nan 0.000 0.442 167 F N 1.000 120.982 119.950 0.052 0.000 2.075 167 F HA -0.208 4.339 4.527 0.034 0.000 0.297 167 F C 1.918 177.739 175.800 0.035 0.000 1.113 167 F CA 1.525 59.549 58.000 0.039 0.000 1.218 167 F CB -0.156 38.881 39.000 0.062 0.000 0.984 167 F HN -0.129 nan 8.300 nan 0.000 0.472 168 V N -1.277 118.815 119.914 0.296 0.000 3.461 168 V HA 0.344 4.483 4.120 0.030 0.000 0.267 168 V C 1.510 177.636 176.094 0.053 0.000 1.186 168 V CA 0.570 62.968 62.300 0.162 0.000 1.154 168 V CB -0.938 30.999 31.823 0.190 0.000 0.802 168 V HN 0.716 nan 8.190 nan 0.000 0.474 169 G N 1.345 110.169 108.800 0.041 0.000 2.602 169 G HA2 -0.408 3.570 3.960 0.030 0.000 0.310 169 G HA3 -0.408 3.570 3.960 0.030 0.000 0.310 169 G C 0.572 175.488 174.900 0.028 0.000 1.183 169 G CA 0.682 45.791 45.100 0.014 0.000 0.979 169 G HN 0.434 nan 8.290 nan 0.000 0.545 170 D N 1.604 122.012 120.400 0.013 0.000 2.264 170 D HA 0.053 4.711 4.640 0.030 0.000 0.208 170 D C 1.527 177.845 176.300 0.030 0.000 0.966 170 D CA 1.357 55.367 54.000 0.018 0.000 0.864 170 D CB -0.530 40.273 40.800 0.005 0.000 0.933 170 D HN 0.476 nan 8.370 nan 0.000 0.499 171 T N 1.479 116.052 114.554 0.031 0.000 2.905 171 T HA 0.056 4.424 4.350 0.030 0.000 0.299 171 T C 0.580 175.332 174.700 0.085 0.000 1.024 171 T CA -0.212 61.917 62.100 0.049 0.000 1.151 171 T CB 1.456 70.345 68.868 0.034 0.000 0.987 171 T HN -0.225 nan 8.240 nan 0.000 0.535 172 V N 5.433 125.400 119.914 0.090 0.000 2.508 172 V HA 0.173 4.311 4.120 0.030 0.000 0.281 172 V C 0.429 176.611 176.094 0.148 0.000 1.041 172 V CA -0.151 62.209 62.300 0.100 0.000 1.016 172 V CB 0.311 32.183 31.823 0.081 0.000 0.984 172 V HN 0.659 nan 8.190 nan 0.000 0.478 173 L N 5.868 127.180 121.223 0.147 0.000 2.301 173 L HA 0.491 4.849 4.340 0.030 0.000 0.278 173 L C 0.309 177.258 176.870 0.132 0.000 1.022 173 L CA -0.246 54.715 54.840 0.200 0.000 0.854 173 L CB 1.046 43.224 42.059 0.200 0.000 1.226 173 L HN 0.639 nan 8.230 nan 0.000 0.429 174 E N 1.890 122.163 120.200 0.122 0.000 2.349 174 E HA 0.230 4.598 4.350 0.030 0.000 0.262 174 E C -0.950 175.606 176.600 -0.073 0.000 1.088 174 E CA -0.629 55.777 56.400 0.010 0.000 0.899 174 E CB 1.403 31.094 29.700 -0.015 0.000 1.044 174 E HN 0.404 nan 8.360 nan 0.000 0.420 175 D N 1.511 121.852 120.400 -0.099 0.000 2.181 175 D HA 0.084 4.742 4.640 0.030 0.000 0.248 175 D C -0.676 175.506 176.300 -0.196 0.000 1.020 175 D CA -0.267 53.649 54.000 -0.139 0.000 0.891 175 D CB 0.994 41.745 40.800 -0.082 0.000 1.187 175 D HN 0.341 nan 8.370 nan 0.000 0.443 176 D N 1.107 121.367 120.400 -0.232 0.000 2.740 176 D HA -0.187 4.471 4.640 0.030 0.000 0.231 176 D C 0.120 176.232 176.300 -0.313 0.000 1.194 176 D CA 0.662 54.517 54.000 -0.240 0.000 0.673 176 D CB -0.984 39.727 40.800 -0.147 0.000 0.995 176 D HN 0.409 nan 8.370 nan 0.000 0.411 177 I N 0.326 120.573 120.570 -0.538 0.000 2.618 177 I HA -0.022 4.166 4.170 0.030 0.000 0.284 177 I C 1.164 176.962 176.117 -0.531 0.000 1.146 177 I CA 0.571 61.489 61.300 -0.637 0.000 1.425 177 I CB 0.496 37.849 38.000 -1.079 0.000 1.383 177 I HN -0.210 nan 8.210 nan 0.000 0.562 178 K N 6.380 126.624 120.400 -0.261 0.000 2.292 178 K HA 0.557 4.896 4.320 0.030 0.000 0.257 178 K C -0.942 175.670 176.600 0.019 0.000 0.940 178 K CA -0.695 55.538 56.287 -0.090 0.000 0.811 178 K CB 1.905 34.365 32.500 -0.067 0.000 1.120 178 K HN 0.508 nan 8.250 nan 0.000 0.428 179 E N 1.660 121.948 120.200 0.148 0.000 2.343 179 E HA 0.257 4.625 4.350 0.030 0.000 0.260 179 E C -0.074 176.669 176.600 0.239 0.000 0.908 179 E CA -0.469 56.051 56.400 0.201 0.000 0.814 179 E CB 1.686 31.550 29.700 0.274 0.000 1.302 179 E HN 0.850 nan 8.360 nan 0.000 0.408 180 G N 3.729 112.612 108.800 0.139 0.000 2.556 180 G HA2 -0.341 3.637 3.960 0.030 0.000 0.283 180 G HA3 -0.341 3.637 3.960 0.030 0.000 0.283 180 G C 0.357 175.260 174.900 0.006 0.000 1.177 180 G CA 0.331 45.492 45.100 0.103 0.000 0.978 180 G HN 0.644 nan 8.290 nan 0.000 0.554 181 D N 0.525 120.846 120.400 -0.131 0.000 2.340 181 D HA 0.202 4.860 4.640 0.030 0.000 0.220 181 D C 0.545 176.602 176.300 -0.405 0.000 1.039 181 D CA 0.450 54.224 54.000 -0.378 0.000 0.866 181 D CB 0.079 40.490 40.800 -0.648 0.000 0.913 181 D HN 0.141 nan 8.370 nan 0.000 0.523 182 F N 0.967 120.926 119.950 0.015 0.000 2.385 182 F HA 0.256 4.800 4.527 0.028 0.000 0.336 182 F C 0.998 176.818 175.800 0.033 0.000 1.100 182 F CA -0.202 57.824 58.000 0.044 0.000 1.116 182 F CB 1.407 40.445 39.000 0.063 0.000 1.166 182 F HN -0.430 nan 8.300 nan 0.000 0.511 183 T N 3.157 117.826 114.554 0.193 0.000 2.824 183 T HA 0.580 4.948 4.350 0.030 0.000 0.282 183 T C -1.350 173.398 174.700 0.079 0.000 0.993 183 T CA -0.626 61.495 62.100 0.035 0.000 0.967 183 T CB 1.013 69.855 68.868 -0.044 0.000 0.960 183 T HN 0.461 nan 8.240 nan 0.000 0.441 184 Y N 0.538 120.742 120.300 -0.159 0.000 2.615 184 Y HA 0.811 5.378 4.550 0.029 0.000 0.341 184 Y C -1.095 174.595 175.900 -0.350 0.000 1.089 184 Y CA -1.403 56.548 58.100 -0.249 0.000 1.049 184 Y CB 1.367 39.646 38.460 -0.301 0.000 1.296 184 Y HN 0.539 nan 8.280 nan 0.000 0.470 185 N N -0.189 118.383 118.700 -0.213 0.000 2.277 185 N HA 0.441 5.199 4.740 0.030 0.000 0.286 185 N C -2.177 173.178 175.510 -0.259 0.000 1.140 185 N CA -0.835 52.008 53.050 -0.345 0.000 0.799 185 N CB 1.714 40.106 38.487 -0.159 0.000 1.596 185 N HN 0.508 nan 8.380 nan 0.000 0.473 186 Y N 0.337 120.594 120.300 -0.071 0.000 2.308 186 Y HA 0.506 5.074 4.550 0.030 0.000 0.329 186 Y C 0.888 176.797 175.900 0.014 0.000 1.111 186 Y CA -0.702 57.344 58.100 -0.090 0.000 1.179 186 Y CB 1.123 39.409 38.460 -0.291 0.000 1.201 186 Y HN 0.436 nan 8.280 nan 0.000 0.483 187 T N 0.855 115.560 114.554 0.252 0.000 2.883 187 T HA 0.724 5.093 4.350 0.030 0.000 0.296 187 T C -1.622 173.213 174.700 0.225 0.000 1.117 187 T CA -0.900 61.308 62.100 0.179 0.000 1.006 187 T CB 1.864 70.855 68.868 0.204 0.000 1.191 187 T HN 0.456 nan 8.240 nan 0.000 0.508 188 L N 1.096 122.381 121.223 0.102 0.000 2.386 188 L HA 0.884 5.242 4.340 0.030 0.000 0.271 188 L C -2.125 174.810 176.870 0.108 0.000 0.993 188 L CA -0.535 54.386 54.840 0.136 0.000 0.819 188 L CB 1.553 43.637 42.059 0.041 0.000 1.294 188 L HN 0.863 nan 8.230 nan 0.000 0.414 189 W N 2.636 123.984 121.300 0.080 0.000 2.844 189 W HA 0.800 5.468 4.660 0.013 0.000 0.340 189 W C -0.408 176.284 176.519 0.289 0.000 1.093 189 W CA -0.350 57.096 57.345 0.167 0.000 1.212 189 W CB 2.257 31.793 29.460 0.126 0.000 1.422 189 W HN 0.696 nan 8.180 nan 0.000 0.515 190 T N -1.347 113.512 114.554 0.509 0.000 2.901 190 T HA 0.658 5.027 4.350 0.030 0.000 0.293 190 T C -0.366 174.382 174.700 0.080 0.000 1.084 190 T CA -1.314 60.947 62.100 0.269 0.000 1.008 190 T CB 1.580 70.450 68.868 0.003 0.000 1.170 190 T HN 0.367 nan 8.240 nan 0.000 0.509 191 R N 1.327 121.551 120.500 -0.459 0.000 2.543 191 R HA 0.310 4.669 4.340 0.030 0.000 0.277 191 R C 0.809 176.912 176.300 -0.327 0.000 1.074 191 R CA -0.655 54.985 56.100 -0.766 0.000 1.076 191 R CB 0.682 30.486 30.300 -0.828 0.000 0.993 191 R HN 0.708 nan 8.270 nan 0.000 0.459 192 K N 0.000 120.236 120.400 -0.274 0.000 2.780 192 K HA 0.000 4.338 4.320 0.030 0.000 0.191 192 K CA 0.000 56.206 56.287 -0.136 0.000 0.838 192 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543