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 3e47_1_E DATA FIRST_RESID 2 DATA SEQUENCE NXFRNNYDGD TVTFSPIGRL FQVEYALEAI KQGSVTVGLR SNTHAVLVAL DATA SEQUENCE KRNADELSSX XYQKKIIKCD EHMGLSLAGL APDARVLSNY LRQQCNYSSL DATA SEQUENCE VFNRKLAVER AGHLLCDKAQ KNTQSYGGRP YGVGLLIIGY DKSGAHLLEF DATA SEQUENCE QPSGNVTELY GTAIGARSQG AKTYLERTLX XDGNPDELIK AGVEAISQSL DATA SEQUENCE RDEXSLXXLS IAIVGKDTPF TIYDGEAVAK YI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.350 175.510 -0.266 0.000 1.280 2 N CA 0.000 52.621 53.050 -0.715 0.000 0.885 2 N CB 0.000 38.112 38.487 -0.624 0.000 1.341 5 R N 1.194 121.402 120.500 -0.486 0.000 2.270 5 R HA -0.360 3.980 4.340 0.000 0.000 0.260 5 R C 1.526 177.584 176.300 -0.405 0.000 1.127 5 R CA 2.777 58.422 56.100 -0.758 0.000 0.969 5 R CB -1.030 28.884 30.300 -0.642 0.000 0.918 5 R HN 0.604 nan 8.270 nan 0.000 0.455 6 N N -0.115 118.475 118.700 -0.184 0.000 2.247 6 N HA -0.173 4.567 4.740 0.000 0.000 0.189 6 N C 0.715 176.118 175.510 -0.179 0.000 1.009 6 N CA 2.054 55.028 53.050 -0.126 0.000 0.872 6 N CB -0.139 38.314 38.487 -0.056 0.000 0.980 6 N HN 0.400 nan 8.380 nan 0.000 0.436 7 N N -2.094 116.435 118.700 -0.286 0.000 2.254 7 N HA 0.126 4.866 4.740 0.000 0.000 0.190 7 N C -0.250 174.887 175.510 -0.621 0.000 1.107 7 N CA 0.159 52.934 53.050 -0.458 0.000 0.869 7 N CB 0.371 38.495 38.487 -0.604 0.000 0.983 7 N HN 0.306 nan 8.380 nan 0.000 0.487 8 Y N -0.606 119.554 120.300 -0.233 0.000 2.557 8 Y HA 0.209 4.759 4.550 0.000 0.000 0.247 8 Y C 0.298 176.120 175.900 -0.130 0.000 1.164 8 Y CA -0.455 57.545 58.100 -0.165 0.000 1.218 8 Y CB 0.358 38.711 38.460 -0.179 0.000 1.210 8 Y HN 0.062 nan 8.280 nan 0.000 0.529 9 D N -1.695 118.636 120.400 -0.115 0.000 2.538 9 D HA 0.147 4.787 4.640 0.000 0.000 0.231 9 D C 1.632 177.881 176.300 -0.085 0.000 1.229 9 D CA 0.090 54.006 54.000 -0.140 0.000 0.828 9 D CB -0.129 40.508 40.800 -0.272 0.000 1.035 9 D HN 0.219 nan 8.370 nan 0.000 0.495 10 G N 0.398 109.165 108.800 -0.056 0.000 2.572 10 G HA2 0.156 4.116 3.960 0.000 0.000 0.216 10 G HA3 0.156 4.116 3.960 0.000 0.000 0.216 10 G C -0.231 174.665 174.900 -0.007 0.000 1.133 10 G CA 0.550 45.634 45.100 -0.026 0.000 0.791 10 G HN 0.521 nan 8.290 nan 0.000 0.538 11 D N -4.185 116.207 120.400 -0.013 0.000 2.766 11 D HA 0.142 4.782 4.640 0.000 0.000 0.244 11 D C 0.496 176.776 176.300 -0.033 0.000 1.198 11 D CA -0.351 53.643 54.000 -0.010 0.000 0.739 11 D CB -0.020 40.819 40.800 0.065 0.000 1.379 11 D HN -0.155 nan 8.370 nan 0.000 0.437 12 T N -0.368 114.150 114.554 -0.060 0.000 2.897 12 T HA -0.139 4.211 4.350 0.000 0.000 0.271 12 T C 1.613 176.238 174.700 -0.125 0.000 1.084 12 T CA 0.964 63.005 62.100 -0.099 0.000 1.123 12 T CB -0.091 68.719 68.868 -0.096 0.000 0.865 12 T HN 0.341 nan 8.240 nan 0.000 0.496 13 V N 1.661 121.544 119.914 -0.052 0.000 3.444 13 V HA 0.047 4.167 4.120 0.000 0.000 0.271 13 V C 0.487 176.521 176.094 -0.101 0.000 1.188 13 V CA 0.863 63.126 62.300 -0.062 0.000 1.168 13 V CB -0.782 31.074 31.823 0.055 0.000 0.810 13 V HN 0.444 nan 8.190 nan 0.000 0.500 14 T N 0.667 115.166 114.554 -0.091 0.000 2.797 14 T HA 0.455 4.805 4.350 0.000 0.000 0.279 14 T C -0.775 173.905 174.700 -0.033 0.000 0.991 14 T CA -0.187 61.902 62.100 -0.018 0.000 0.979 14 T CB 1.175 70.084 68.868 0.067 0.000 0.943 14 T HN 0.041 nan 8.240 nan 0.000 0.444 15 F N 2.550 122.541 119.950 0.068 0.000 2.385 15 F HA 0.476 5.003 4.527 0.000 0.000 0.336 15 F C 1.274 177.080 175.800 0.010 0.000 1.100 15 F CA -0.783 57.230 58.000 0.021 0.000 1.116 15 F CB 1.238 40.235 39.000 -0.006 0.000 1.166 15 F HN 0.572 nan 8.300 nan 0.000 0.511 16 S N 3.239 119.056 115.700 0.196 0.000 2.655 16 S HA 0.372 4.842 4.470 0.000 0.000 0.265 16 S C -2.117 172.339 174.600 -0.241 0.000 1.240 16 S CA -1.111 56.990 58.200 -0.164 0.000 0.986 16 S CB 1.135 64.384 63.200 0.082 0.000 0.985 16 S HN 0.382 nan 8.310 nan 0.000 0.562 17 P HA 0.179 nan 4.420 nan 0.000 0.259 17 P C 0.594 177.870 177.300 -0.039 0.000 1.307 17 P CA 0.421 63.420 63.100 -0.169 0.000 0.768 17 P CB -0.495 31.144 31.700 -0.102 0.000 1.199 18 I N -5.126 115.445 120.570 0.001 0.000 4.488 18 I HA -0.287 3.883 4.170 0.000 0.000 0.054 18 I C 1.480 177.588 176.117 -0.014 0.000 0.609 18 I CA 1.033 62.326 61.300 -0.011 0.000 1.027 18 I CB -2.616 35.376 38.000 -0.015 0.000 0.922 18 I HN 0.254 nan 8.210 nan 0.000 0.162 19 G N 3.676 112.429 108.800 -0.078 0.000 2.439 19 G HA2 -0.326 3.634 3.960 0.000 0.000 0.305 19 G HA3 -0.326 3.634 3.960 0.000 0.000 0.305 19 G C 0.325 175.229 174.900 0.007 0.000 0.966 19 G CA 1.480 46.477 45.100 -0.172 0.000 0.890 19 G HN 0.687 nan 8.290 nan 0.000 0.513 20 R N -1.466 119.058 120.500 0.040 0.000 2.828 20 R HA 0.754 5.094 4.340 0.000 0.000 0.264 20 R C -0.028 176.223 176.300 -0.082 0.000 1.022 20 R CA -1.002 55.036 56.100 -0.103 0.000 1.021 20 R CB 1.252 31.277 30.300 -0.458 0.000 1.163 20 R HN 0.126 nan 8.270 nan 0.000 0.494 21 L N 2.687 123.772 121.223 -0.230 0.000 2.408 21 L HA 0.290 4.630 4.340 0.000 0.000 0.257 21 L C 0.171 176.864 176.870 -0.294 0.000 1.053 21 L CA -0.311 54.398 54.840 -0.219 0.000 0.922 21 L CB 0.591 42.530 42.059 -0.201 0.000 1.261 21 L HN 0.648 nan 8.230 nan 0.000 0.458 22 F N 0.083 119.906 119.950 -0.211 0.000 2.091 22 F HA -0.259 4.268 4.527 0.000 0.000 0.299 22 F C 2.527 177.930 175.800 -0.662 0.000 1.103 22 F CA 1.399 59.142 58.000 -0.428 0.000 1.228 22 F CB -0.129 38.548 39.000 -0.539 0.000 0.984 22 F HN 0.520 nan 8.300 nan 0.000 0.477 23 Q N 0.360 119.954 119.800 -0.344 0.000 2.133 23 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 23 Q C 2.557 178.488 176.000 -0.114 0.000 0.991 23 Q CA 1.717 57.360 55.803 -0.267 0.000 0.867 23 Q CB -1.007 27.645 28.738 -0.143 0.000 0.911 23 Q HN 0.336 nan 8.270 nan 0.000 0.417 24 V N 0.939 120.789 119.914 -0.106 0.000 2.307 24 V HA -0.224 3.896 4.120 0.000 0.000 0.245 24 V C 2.156 178.251 176.094 0.002 0.000 1.045 24 V CA 1.856 64.127 62.300 -0.049 0.000 1.024 24 V CB -0.541 31.238 31.823 -0.073 0.000 0.651 24 V HN 0.388 nan 8.190 nan 0.000 0.449 25 E N -0.694 119.500 120.200 -0.009 0.000 2.118 25 E HA -0.227 4.123 4.350 0.000 0.000 0.195 25 E C 2.231 178.993 176.600 0.271 0.000 0.992 25 E CA 1.539 57.993 56.400 0.090 0.000 0.804 25 E CB -0.207 29.529 29.700 0.060 0.000 0.741 25 E HN 0.635 nan 8.360 nan 0.000 0.458 26 Y N 0.455 120.794 120.300 0.064 0.000 2.242 26 Y HA -0.121 4.429 4.550 0.000 0.000 0.291 26 Y C 2.373 178.293 175.900 0.033 0.000 1.137 26 Y CA 0.548 58.685 58.100 0.062 0.000 1.181 26 Y CB -1.093 37.408 38.460 0.069 0.000 0.989 26 Y HN 0.026 nan 8.280 nan 0.000 0.527 27 A N 0.077 123.012 122.820 0.190 0.000 1.845 27 A HA -0.174 4.146 4.320 0.000 0.000 0.215 27 A C 2.185 179.816 177.584 0.078 0.000 1.195 27 A CA 1.556 53.656 52.037 0.104 0.000 0.616 27 A CB -1.151 17.888 19.000 0.065 0.000 0.832 27 A HN 0.305 nan 8.150 nan 0.000 0.443 28 L N -0.174 121.086 121.223 0.061 0.000 2.270 28 L HA -0.200 4.140 4.340 0.000 0.000 0.217 28 L C 2.275 179.172 176.870 0.044 0.000 1.107 28 L CA 2.250 57.109 54.840 0.032 0.000 0.772 28 L CB -0.844 41.227 42.059 0.019 0.000 0.902 28 L HN 0.562 nan 8.230 nan 0.000 0.439 29 E N -0.721 119.520 120.200 0.069 0.000 2.112 29 E HA -0.061 4.289 4.350 0.000 0.000 0.190 29 E C 2.244 178.865 176.600 0.035 0.000 0.979 29 E CA 1.031 57.459 56.400 0.048 0.000 0.814 29 E CB -0.173 29.551 29.700 0.039 0.000 0.762 29 E HN 0.371 nan 8.360 nan 0.000 0.460 30 A N 0.547 123.393 122.820 0.043 0.000 2.076 30 A HA -0.170 4.150 4.320 0.000 0.000 0.220 30 A C 2.159 179.765 177.584 0.038 0.000 1.160 30 A CA 1.201 53.261 52.037 0.038 0.000 0.653 30 A CB -0.697 18.331 19.000 0.047 0.000 0.801 30 A HN 0.346 nan 8.150 nan 0.000 0.455 31 I N -0.992 119.601 120.570 0.039 0.000 2.110 31 I HA -0.226 3.944 4.170 0.000 0.000 0.236 31 I C 2.255 178.391 176.117 0.032 0.000 1.068 31 I CA 1.605 62.927 61.300 0.037 0.000 1.333 31 I CB -0.269 37.747 38.000 0.026 0.000 1.054 31 I HN 0.112 nan 8.210 nan 0.000 0.402 32 K N 0.545 120.961 120.400 0.027 0.000 2.362 32 K HA -0.232 4.088 4.320 0.000 0.000 0.202 32 K C 1.840 178.454 176.600 0.023 0.000 1.045 32 K CA 0.956 57.258 56.287 0.025 0.000 0.936 32 K CB -0.297 32.217 32.500 0.023 0.000 0.747 32 K HN 0.352 nan 8.250 nan 0.000 0.467 33 Q N -0.478 119.335 119.800 0.022 0.000 2.403 33 Q HA 0.094 4.434 4.340 0.000 0.000 0.203 33 Q C 0.306 176.319 176.000 0.022 0.000 0.932 33 Q CA -0.042 55.772 55.803 0.018 0.000 0.945 33 Q CB 0.408 29.154 28.738 0.013 0.000 1.045 33 Q HN 0.260 nan 8.270 nan 0.000 0.511 34 G N -0.136 108.681 108.800 0.029 0.000 2.462 34 G HA2 0.295 4.255 3.960 0.000 0.000 0.319 34 G HA3 0.295 4.255 3.960 0.000 0.000 0.319 34 G C -0.867 174.054 174.900 0.035 0.000 1.171 34 G CA -0.501 44.619 45.100 0.033 0.000 0.920 34 G HN 0.151 nan 8.290 nan 0.000 0.499 35 S N -1.191 114.532 115.700 0.039 0.000 2.569 35 S HA 0.125 4.595 4.470 0.000 0.000 0.274 35 S C 0.619 175.245 174.600 0.043 0.000 1.353 35 S CA -0.424 57.802 58.200 0.043 0.000 1.023 35 S CB 0.891 64.124 63.200 0.054 0.000 0.876 35 S HN 0.777 nan 8.310 nan 0.000 0.540 36 V N 3.048 122.986 119.914 0.040 0.000 2.953 36 V HA 0.665 4.785 4.120 0.000 0.000 0.304 36 V C 0.358 176.476 176.094 0.040 0.000 1.073 36 V CA 0.402 62.725 62.300 0.038 0.000 1.064 36 V CB 1.664 33.505 31.823 0.031 0.000 1.047 36 V HN 1.051 nan 8.190 nan 0.000 0.478 37 T N 3.580 118.159 114.554 0.041 0.000 2.889 37 T HA 0.655 5.005 4.350 0.000 0.000 0.315 37 T C -1.581 173.145 174.700 0.045 0.000 1.291 37 T CA -0.347 61.778 62.100 0.042 0.000 1.028 37 T CB 1.523 70.422 68.868 0.052 0.000 1.235 37 T HN 0.663 nan 8.240 nan 0.000 0.491 38 V N 1.627 121.566 119.914 0.042 0.000 2.962 38 V HA 0.956 5.076 4.120 0.000 0.000 0.313 38 V C 0.455 176.584 176.094 0.057 0.000 1.099 38 V CA -0.644 61.687 62.300 0.052 0.000 0.971 38 V CB 2.137 33.988 31.823 0.047 0.000 1.028 38 V HN 1.179 nan 8.190 nan 0.000 0.430 39 G N 2.539 111.382 108.800 0.071 0.000 2.682 39 G HA2 0.839 4.799 3.960 0.000 0.000 0.300 39 G HA3 0.839 4.799 3.960 0.000 0.000 0.300 39 G C -1.445 173.509 174.900 0.090 0.000 1.391 39 G CA -0.595 44.551 45.100 0.078 0.000 0.990 39 G HN 1.133 nan 8.290 nan 0.000 0.501 40 L N -0.434 120.845 121.223 0.094 0.000 2.622 40 L HA 0.956 5.296 4.340 0.000 0.000 0.258 40 L C -1.039 175.899 176.870 0.113 0.000 0.996 40 L CA -1.476 53.429 54.840 0.109 0.000 0.858 40 L CB 2.469 44.593 42.059 0.108 0.000 1.449 40 L HN 0.846 nan 8.230 nan 0.000 0.411 41 R N 0.427 121.006 120.500 0.132 0.000 2.740 41 R HA 0.811 5.151 4.340 0.000 0.000 0.273 41 R C -0.875 175.510 176.300 0.142 0.000 0.998 41 R CA -0.073 56.110 56.100 0.138 0.000 0.900 41 R CB 2.000 32.380 30.300 0.133 0.000 1.223 41 R HN 0.942 nan 8.270 nan 0.000 0.466 42 S N 0.678 116.461 115.700 0.138 0.000 2.626 42 S HA 0.310 4.780 4.470 0.000 0.000 0.243 42 S C 0.262 174.944 174.600 0.137 0.000 1.116 42 S CA -0.784 57.487 58.200 0.118 0.000 1.089 42 S CB 0.383 63.643 63.200 0.099 0.000 1.180 42 S HN 0.724 nan 8.310 nan 0.000 0.523 43 N N 0.828 119.607 118.700 0.131 0.000 2.254 43 N HA 0.137 4.877 4.740 0.000 0.000 0.190 43 N C 0.900 176.522 175.510 0.186 0.000 1.107 43 N CA 1.084 54.214 53.050 0.133 0.000 0.869 43 N CB 0.544 39.092 38.487 0.101 0.000 0.983 43 N HN 0.847 nan 8.380 nan 0.000 0.487 44 T N -3.419 111.256 114.554 0.201 0.000 2.958 44 T HA 0.235 4.585 4.350 0.000 0.000 0.256 44 T C 0.181 174.827 174.700 -0.090 0.000 0.983 44 T CA 0.180 62.360 62.100 0.133 0.000 0.924 44 T CB 0.449 69.455 68.868 0.230 0.000 1.136 44 T HN -0.016 nan 8.240 nan 0.000 0.506 45 H N 0.435 119.508 119.070 0.005 0.000 2.990 45 H HA 0.846 5.402 4.556 0.000 0.000 0.343 45 H C -1.058 174.307 175.328 0.061 0.000 1.270 45 H CA -0.659 55.388 56.048 -0.002 0.000 1.118 45 H CB 1.793 31.540 29.762 -0.024 0.000 1.861 45 H HN 0.396 nan 8.280 nan 0.000 0.544 46 A N 0.972 123.906 122.820 0.189 0.000 2.455 46 A HA 0.682 5.002 4.320 0.000 0.000 0.300 46 A C -1.476 176.169 177.584 0.103 0.000 1.040 46 A CA -0.564 51.560 52.037 0.145 0.000 0.697 46 A CB 1.151 20.245 19.000 0.157 0.000 1.265 46 A HN 0.363 nan 8.150 nan 0.000 0.407 47 V N 2.570 122.531 119.914 0.078 0.000 2.735 47 V HA 0.555 4.675 4.120 0.000 0.000 0.310 47 V C -0.556 175.556 176.094 0.030 0.000 1.061 47 V CA -0.500 61.817 62.300 0.029 0.000 0.913 47 V CB 1.901 33.730 31.823 0.011 0.000 1.005 47 V HN 0.790 nan 8.190 nan 0.000 0.428 48 L N 4.125 125.347 121.223 -0.001 0.000 2.349 48 L HA 0.627 4.967 4.340 0.000 0.000 0.278 48 L C -1.093 175.770 176.870 -0.011 0.000 0.996 48 L CA -0.671 54.181 54.840 0.021 0.000 0.825 48 L CB 2.034 44.126 42.059 0.056 0.000 1.243 48 L HN 0.398 nan 8.230 nan 0.000 0.412 49 V N 3.012 122.925 119.914 -0.002 0.000 2.350 49 V HA 0.670 4.790 4.120 0.000 0.000 0.285 49 V C 0.117 176.212 176.094 0.002 0.000 1.014 49 V CA -0.471 61.816 62.300 -0.022 0.000 0.831 49 V CB 1.402 33.205 31.823 -0.034 0.000 1.000 49 V HN 0.807 nan 8.190 nan 0.000 0.433 50 A N 4.829 127.653 122.820 0.005 0.000 2.365 50 A HA 0.853 5.173 4.320 0.000 0.000 0.318 50 A C -1.028 176.569 177.584 0.022 0.000 1.091 50 A CA -0.671 51.380 52.037 0.024 0.000 0.763 50 A CB 1.508 20.532 19.000 0.039 0.000 1.248 50 A HN 0.756 nan 8.150 nan 0.000 0.442 51 L N 2.670 123.912 121.223 0.033 0.000 2.282 51 L HA 0.310 4.650 4.340 0.000 0.000 0.287 51 L C 0.207 177.124 176.870 0.078 0.000 1.075 51 L CA -0.018 54.848 54.840 0.043 0.000 0.839 51 L CB -0.169 41.915 42.059 0.042 0.000 1.219 51 L HN 0.641 nan 8.230 nan 0.000 0.434 52 K N 4.950 125.407 120.400 0.095 0.000 2.382 52 K HA 0.235 4.555 4.320 0.000 0.000 0.275 52 K C -0.147 176.614 176.600 0.268 0.000 1.009 52 K CA -0.280 56.103 56.287 0.158 0.000 0.970 52 K CB 0.928 33.531 32.500 0.171 0.000 0.934 52 K HN 0.536 nan 8.250 nan 0.000 0.479 53 R N 2.400 123.014 120.500 0.190 0.000 2.562 53 R HA 0.146 4.486 4.340 0.000 0.000 0.298 53 R C -0.857 175.384 176.300 -0.098 0.000 0.961 53 R CA -0.746 55.417 56.100 0.105 0.000 0.881 53 R CB 0.927 31.254 30.300 0.045 0.000 1.159 53 R HN 0.831 nan 8.270 nan 0.000 0.450 54 N N 3.330 121.779 118.700 -0.419 0.000 2.417 54 N HA 0.215 4.955 4.740 0.000 0.000 0.300 54 N C -0.035 175.299 175.510 -0.293 0.000 1.102 54 N CA -0.353 52.347 53.050 -0.584 0.000 0.886 54 N CB 1.974 39.671 38.487 -1.315 0.000 1.203 54 N HN 0.606 nan 8.380 nan 0.000 0.496 55 A N 2.022 124.722 122.820 -0.199 0.000 1.832 55 A HA -0.006 4.314 4.320 0.000 0.000 0.214 55 A C 0.122 177.638 177.584 -0.113 0.000 1.204 55 A CA 1.332 53.298 52.037 -0.117 0.000 0.606 55 A CB -0.571 18.381 19.000 -0.079 0.000 0.849 55 A HN 0.797 nan 8.150 nan 0.000 0.445 56 D N -2.879 117.452 120.400 -0.115 0.000 2.621 56 D HA 0.504 5.144 4.640 0.000 0.000 0.255 56 D C -0.040 176.197 176.300 -0.106 0.000 1.122 56 D CA -0.466 53.483 54.000 -0.085 0.000 1.096 56 D CB 0.667 41.435 40.800 -0.053 0.000 1.282 56 D HN 0.053 nan 8.370 nan 0.000 0.619 57 E N -0.468 119.697 120.200 -0.057 0.000 2.403 57 E HA 0.202 4.552 4.350 0.000 0.000 0.187 57 E C 0.031 176.626 176.600 -0.009 0.000 1.073 57 E CA 0.309 56.691 56.400 -0.030 0.000 0.888 57 E CB 0.006 29.706 29.700 0.000 0.000 1.035 57 E HN 0.225 nan 8.360 nan 0.000 0.471 58 L N -1.177 120.031 121.223 -0.025 0.000 3.086 58 L HA 0.238 4.578 4.340 0.000 0.000 0.274 58 L C 0.641 177.503 176.870 -0.014 0.000 1.184 58 L CA -0.075 54.762 54.840 -0.006 0.000 1.002 58 L CB 0.521 42.578 42.059 -0.005 0.000 1.383 58 L HN -0.034 nan 8.230 nan 0.000 0.582 59 S N -0.636 115.032 115.700 -0.053 0.000 2.672 59 S HA 0.633 5.103 4.470 0.000 0.000 0.276 59 S C 0.529 175.091 174.600 -0.063 0.000 1.207 59 S CA -0.114 58.048 58.200 -0.064 0.000 1.002 59 S CB 1.344 64.485 63.200 -0.099 0.000 0.998 59 S HN 0.236 nan 8.310 nan 0.000 0.542 64 Q N 3.466 123.326 119.800 0.101 0.000 3.606 64 Q HA -0.168 4.172 4.340 0.000 0.000 0.396 64 Q C 0.208 176.259 176.000 0.084 0.000 1.067 64 Q CA 0.747 56.594 55.803 0.074 0.000 1.141 64 Q CB 0.662 29.426 28.738 0.043 0.000 1.221 64 Q HN 0.649 nan 8.270 nan 0.000 0.542 65 K N 4.048 124.490 120.400 0.070 0.000 2.489 65 K HA -0.024 4.296 4.320 0.000 0.000 0.278 65 K C -0.270 176.366 176.600 0.060 0.000 1.000 65 K CA 0.356 56.682 56.287 0.064 0.000 1.012 65 K CB 0.707 33.239 32.500 0.053 0.000 0.903 65 K HN 0.520 nan 8.250 nan 0.000 0.485 66 K N 2.844 123.280 120.400 0.061 0.000 2.447 66 K HA 0.222 4.542 4.320 0.000 0.000 0.205 66 K C -0.423 176.216 176.600 0.065 0.000 1.059 66 K CA -0.228 56.096 56.287 0.061 0.000 1.065 66 K CB 0.358 32.895 32.500 0.062 0.000 0.885 66 K HN 0.534 nan 8.250 nan 0.000 0.545 67 I N 1.638 122.251 120.570 0.072 0.000 2.436 67 I HA 0.365 4.535 4.170 0.000 0.000 0.289 67 I C -0.649 175.530 176.117 0.104 0.000 1.010 67 I CA -0.666 60.696 61.300 0.104 0.000 1.098 67 I CB 1.766 39.838 38.000 0.119 0.000 1.266 67 I HN -0.128 nan 8.210 nan 0.000 0.434 68 I N 5.545 126.163 120.570 0.081 0.000 2.509 68 I HA 0.391 4.561 4.170 0.000 0.000 0.293 68 I C -0.308 175.733 176.117 -0.126 0.000 1.020 68 I CA -0.859 60.445 61.300 0.007 0.000 1.088 68 I CB 1.957 39.938 38.000 -0.031 0.000 1.267 68 I HN 0.454 nan 8.210 nan 0.000 0.430 69 K N 4.543 124.846 120.400 -0.161 0.000 2.248 69 K HA 0.326 4.646 4.320 0.000 0.000 0.281 69 K C 0.014 176.392 176.600 -0.370 0.000 1.054 69 K CA -0.454 55.551 56.287 -0.470 0.000 0.903 69 K CB 1.139 33.544 32.500 -0.157 0.000 1.077 69 K HN 0.819 nan 8.250 nan 0.000 0.474 70 C N 3.163 122.172 119.300 -0.485 0.000 2.551 70 C HA 0.214 4.674 4.460 0.000 0.000 0.277 70 C C 0.619 175.456 174.990 -0.255 0.000 1.349 70 C CA -0.045 58.785 59.018 -0.314 0.000 1.750 70 C CB -0.613 26.937 27.740 -0.317 0.000 2.058 70 C HN 0.895 nan 8.230 nan 0.000 0.518 71 D N -1.611 118.608 120.400 -0.302 0.000 2.792 71 D HA 0.095 4.735 4.640 0.000 0.000 0.335 71 D C 0.041 176.285 176.300 -0.093 0.000 1.353 71 D CA -0.345 53.566 54.000 -0.147 0.000 0.839 71 D CB 0.522 41.263 40.800 -0.099 0.000 1.396 71 D HN -0.221 nan 8.370 nan 0.000 0.479 72 E N -0.621 119.621 120.200 0.070 0.000 2.274 72 E HA -0.113 4.237 4.350 0.000 0.000 0.194 72 E C 0.907 177.632 176.600 0.208 0.000 0.996 72 E CA 1.068 57.548 56.400 0.133 0.000 0.840 72 E CB -0.273 29.508 29.700 0.135 0.000 0.772 72 E HN 0.560 nan 8.360 nan 0.000 0.491 73 H N -2.607 116.497 119.070 0.058 0.000 2.674 73 H HA 0.528 5.084 4.556 0.000 0.000 0.274 73 H C 0.402 175.781 175.328 0.085 0.000 1.121 73 H CA -0.347 55.767 56.048 0.108 0.000 1.132 73 H CB 0.430 30.245 29.762 0.089 0.000 1.606 73 H HN -0.126 nan 8.280 nan 0.000 0.558 74 M N 0.881 120.208 119.600 -0.455 0.000 2.465 74 M HA 0.570 5.051 4.480 0.000 0.000 0.284 74 M C -1.630 174.196 176.300 -0.790 0.000 1.212 74 M CA -0.479 54.523 55.300 -0.496 0.000 0.910 74 M CB 2.505 34.714 32.600 -0.653 0.000 1.725 74 M HN 0.461 nan 8.290 nan 0.000 0.477 75 G N 3.173 111.567 108.800 -0.677 0.000 2.576 75 G HA2 0.693 4.653 3.960 0.000 0.000 0.290 75 G HA3 0.693 4.653 3.960 0.000 0.000 0.290 75 G C -2.301 172.493 174.900 -0.176 0.000 1.442 75 G CA -0.833 43.702 45.100 -0.942 0.000 0.792 75 G HN 1.004 nan 8.290 nan 0.000 0.491 76 L N -1.467 119.709 121.223 -0.079 0.000 2.409 76 L HA 0.985 5.325 4.340 0.000 0.000 0.255 76 L C -0.449 176.470 176.870 0.082 0.000 1.027 76 L CA -0.988 53.869 54.840 0.028 0.000 0.834 76 L CB 2.087 44.123 42.059 -0.039 0.000 1.426 76 L HN 0.820 nan 8.230 nan 0.000 0.411 77 S N 1.470 117.220 115.700 0.084 0.000 2.503 77 S HA 0.808 5.278 4.470 0.000 0.000 0.301 77 S C -0.626 174.019 174.600 0.075 0.000 1.087 77 S CA -0.764 57.486 58.200 0.082 0.000 1.042 77 S CB 1.750 65.000 63.200 0.082 0.000 1.043 77 S HN 0.836 nan 8.310 nan 0.000 0.489 78 L N -0.390 120.875 121.223 0.071 0.000 2.330 78 L HA 1.063 5.403 4.340 0.000 0.000 0.271 78 L C -0.500 176.415 176.870 0.075 0.000 1.013 78 L CA -1.134 53.753 54.840 0.078 0.000 0.816 78 L CB 1.464 43.564 42.059 0.069 0.000 1.287 78 L HN 0.968 nan 8.230 nan 0.000 0.435 79 A N 1.025 123.893 122.820 0.081 0.000 2.547 79 A HA 0.877 5.197 4.320 0.000 0.000 0.279 79 A C 0.011 177.637 177.584 0.071 0.000 1.088 79 A CA 0.304 52.382 52.037 0.068 0.000 0.796 79 A CB 0.355 19.392 19.000 0.062 0.000 1.308 79 A HN 1.883 nan 8.150 nan 0.000 0.415 80 G N 0.481 109.319 108.800 0.064 0.000 2.225 80 G HA2 0.203 4.163 3.960 0.000 0.000 0.203 80 G HA3 0.203 4.163 3.960 0.000 0.000 0.203 80 G C -0.897 174.041 174.900 0.063 0.000 1.335 80 G CA -0.595 44.543 45.100 0.064 0.000 1.183 80 G HN 1.064 nan 8.290 nan 0.000 0.488 81 L N 1.934 123.200 121.223 0.072 0.000 2.530 81 L HA 0.394 4.734 4.340 0.000 0.000 0.273 81 L C 2.155 179.067 176.870 0.070 0.000 1.141 81 L CA 0.281 55.160 54.840 0.064 0.000 0.905 81 L CB 0.884 42.983 42.059 0.067 0.000 1.202 81 L HN 0.937 nan 8.230 nan 0.000 0.473 82 A N 6.406 129.259 122.820 0.054 0.000 1.859 82 A HA -0.125 4.195 4.320 0.000 0.000 0.217 82 A C -0.212 177.405 177.584 0.054 0.000 1.198 82 A CA 1.559 53.626 52.037 0.051 0.000 0.629 82 A CB -1.491 17.532 19.000 0.039 0.000 0.830 82 A HN 0.656 nan 8.150 nan 0.000 0.446 83 P HA -0.188 nan 4.420 nan 0.000 0.217 83 P C 0.499 177.844 177.300 0.075 0.000 1.158 83 P CA 1.794 64.923 63.100 0.048 0.000 0.887 83 P CB -0.179 31.541 31.700 0.034 0.000 0.792 84 D N -1.167 119.297 120.400 0.106 0.000 2.144 84 D HA -0.121 4.519 4.640 0.000 0.000 0.199 84 D C 2.004 178.399 176.300 0.159 0.000 0.984 84 D CA 1.565 55.682 54.000 0.194 0.000 0.834 84 D CB -0.920 40.036 40.800 0.261 0.000 0.955 84 D HN 0.082 nan 8.370 nan 0.000 0.465 85 A N 0.650 123.533 122.820 0.104 0.000 1.933 85 A HA -0.184 4.136 4.320 0.000 0.000 0.218 85 A C 2.152 179.752 177.584 0.026 0.000 1.175 85 A CA 1.543 53.612 52.037 0.054 0.000 0.628 85 A CB -0.479 18.554 19.000 0.055 0.000 0.814 85 A HN 0.146 nan 8.150 nan 0.000 0.444 86 R N -0.343 120.181 120.500 0.041 0.000 2.073 86 R HA -0.099 4.241 4.340 0.000 0.000 0.234 86 R C 1.925 178.245 176.300 0.033 0.000 1.134 86 R CA 1.851 57.968 56.100 0.029 0.000 0.952 86 R CB -0.471 29.849 30.300 0.034 0.000 0.850 86 R HN 0.276 nan 8.270 nan 0.000 0.433 87 V N 1.493 121.445 119.914 0.062 0.000 2.233 87 V HA -0.278 3.842 4.120 0.000 0.000 0.247 87 V C 2.433 178.556 176.094 0.049 0.000 1.050 87 V CA 1.981 64.330 62.300 0.082 0.000 1.010 87 V CB -0.449 31.471 31.823 0.163 0.000 0.637 87 V HN 0.347 nan 8.190 nan 0.000 0.444 88 L N 0.718 121.931 121.223 -0.017 0.000 2.046 88 L HA -0.171 4.169 4.340 0.000 0.000 0.208 88 L C 2.723 179.547 176.870 -0.076 0.000 1.077 88 L CA 1.911 56.670 54.840 -0.135 0.000 0.747 88 L CB -0.778 41.077 42.059 -0.340 0.000 0.896 88 L HN 0.564 nan 8.230 nan 0.000 0.432 89 S N -0.624 115.032 115.700 -0.072 0.000 2.383 89 S HA -0.213 4.257 4.470 0.000 0.000 0.227 89 S C 1.863 176.427 174.600 -0.061 0.000 1.026 89 S CA 1.264 59.413 58.200 -0.085 0.000 0.981 89 S CB -0.682 62.474 63.200 -0.072 0.000 0.818 89 S HN 0.484 nan 8.310 nan 0.000 0.472 90 N N 0.805 119.495 118.700 -0.016 0.000 2.120 90 N HA -0.214 4.526 4.740 0.000 0.000 0.188 90 N C 1.744 177.261 175.510 0.013 0.000 1.024 90 N CA 1.675 54.724 53.050 -0.002 0.000 0.852 90 N CB -0.481 38.021 38.487 0.025 0.000 1.003 90 N HN 0.670 nan 8.380 nan 0.000 0.424 91 Y N 1.016 121.268 120.300 -0.081 0.000 2.181 91 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 91 Y C 2.349 178.191 175.900 -0.097 0.000 1.146 91 Y CA 1.056 59.105 58.100 -0.084 0.000 1.164 91 Y CB -0.379 38.019 38.460 -0.104 0.000 0.982 91 Y HN 0.053 nan 8.280 nan 0.000 0.515 92 L N 0.998 122.107 121.223 -0.190 0.000 2.141 92 L HA -0.116 4.224 4.340 0.000 0.000 0.209 92 L C 2.273 178.998 176.870 -0.242 0.000 1.094 92 L CA 1.529 56.202 54.840 -0.278 0.000 0.763 92 L CB -0.587 41.357 42.059 -0.191 0.000 0.908 92 L HN 0.137 nan 8.230 nan 0.000 0.437 93 R N -1.102 119.293 120.500 -0.175 0.000 2.092 93 R HA -0.134 4.206 4.340 0.000 0.000 0.231 93 R C 2.185 178.414 176.300 -0.118 0.000 1.119 93 R CA 1.657 57.676 56.100 -0.134 0.000 0.970 93 R CB -0.246 29.997 30.300 -0.095 0.000 0.864 93 R HN 0.575 nan 8.270 nan 0.000 0.440 94 Q N -0.067 119.644 119.800 -0.149 0.000 2.049 94 Q HA -0.127 4.213 4.340 0.000 0.000 0.198 94 Q C 2.097 178.022 176.000 -0.125 0.000 0.971 94 Q CA 0.793 56.527 55.803 -0.116 0.000 0.833 94 Q CB 0.035 28.701 28.738 -0.119 0.000 0.896 94 Q HN 0.227 nan 8.270 nan 0.000 0.434 95 Q N 0.240 119.866 119.800 -0.290 0.000 2.135 95 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 95 Q C 2.192 178.166 176.000 -0.044 0.000 0.981 95 Q CA 1.059 56.728 55.803 -0.223 0.000 0.856 95 Q CB -0.615 27.880 28.738 -0.404 0.000 0.902 95 Q HN 0.426 nan 8.270 nan 0.000 0.425 96 C N 0.601 119.860 119.300 -0.068 0.000 2.462 96 C HA -0.081 4.379 4.460 0.000 0.000 0.278 96 C C 2.558 177.577 174.990 0.048 0.000 1.253 96 C CA 0.567 59.588 59.018 0.005 0.000 1.713 96 C CB -1.258 26.465 27.740 -0.028 0.000 2.049 96 C HN 0.630 nan 8.230 nan 0.000 0.477 97 N N -0.750 117.966 118.700 0.027 0.000 2.061 97 N HA -0.237 4.503 4.740 0.000 0.000 0.193 97 N C 1.799 177.356 175.510 0.077 0.000 1.030 97 N CA 1.735 54.809 53.050 0.039 0.000 0.856 97 N CB -0.299 38.203 38.487 0.025 0.000 1.023 97 N HN 0.652 nan 8.380 nan 0.000 0.424 98 Y N 1.450 121.740 120.300 -0.016 0.000 2.128 98 Y HA -0.230 4.320 4.550 0.000 0.000 0.284 98 Y C 2.902 178.851 175.900 0.082 0.000 1.154 98 Y CA 1.971 60.081 58.100 0.016 0.000 1.149 98 Y CB -0.806 37.659 38.460 0.009 0.000 0.976 98 Y HN -0.008 nan 8.280 nan 0.000 0.505 99 S N -1.027 114.781 115.700 0.181 0.000 2.370 99 S HA -0.215 4.256 4.470 0.000 0.000 0.226 99 S C 2.245 176.893 174.600 0.079 0.000 1.033 99 S CA 1.747 60.040 58.200 0.156 0.000 1.011 99 S CB -0.620 62.648 63.200 0.114 0.000 0.852 99 S HN 0.600 nan 8.310 nan 0.000 0.457 100 S N 1.276 116.994 115.700 0.030 0.000 2.355 100 S HA 0.077 4.547 4.470 0.000 0.000 0.222 100 S C 1.808 176.381 174.600 -0.046 0.000 1.031 100 S CA 1.210 59.409 58.200 -0.000 0.000 0.993 100 S CB -0.461 62.741 63.200 0.004 0.000 0.859 100 S HN 0.432 nan 8.310 nan 0.000 0.453 101 L N 0.947 122.120 121.223 -0.082 0.000 1.976 101 L HA -0.089 4.251 4.340 0.000 0.000 0.209 101 L C 2.377 179.110 176.870 -0.228 0.000 1.071 101 L CA 1.123 55.884 54.840 -0.131 0.000 0.746 101 L CB -0.762 41.226 42.059 -0.118 0.000 0.890 101 L HN 0.195 nan 8.230 nan 0.000 0.432 102 V N -1.261 118.411 119.914 -0.403 0.000 2.453 102 V HA -0.207 3.913 4.120 0.000 0.000 0.247 102 V C 1.710 177.391 176.094 -0.689 0.000 1.048 102 V CA 1.732 63.647 62.300 -0.641 0.000 1.049 102 V CB -0.384 30.788 31.823 -1.084 0.000 0.672 102 V HN 0.282 nan 8.190 nan 0.000 0.457 103 F N -0.994 118.828 119.950 -0.214 0.000 2.706 103 F HA 0.340 4.867 4.527 0.000 0.000 0.308 103 F C 1.196 176.938 175.800 -0.097 0.000 1.095 103 F CA 0.131 58.053 58.000 -0.130 0.000 1.244 103 F CB -0.402 38.535 39.000 -0.106 0.000 1.063 103 F HN 0.155 nan 8.300 nan 0.000 0.582 104 N N 1.766 120.488 118.700 0.037 0.000 2.740 104 N HA -0.257 4.483 4.740 0.000 0.000 0.248 104 N C -0.053 175.470 175.510 0.021 0.000 1.062 104 N CA 0.080 53.134 53.050 0.007 0.000 0.704 104 N CB -0.358 38.123 38.487 -0.010 0.000 0.968 104 N HN 0.365 nan 8.380 nan 0.000 0.547 105 R N 1.273 121.794 120.500 0.034 0.000 2.538 105 R HA 0.249 4.589 4.340 0.000 0.000 0.292 105 R C -0.947 175.323 176.300 -0.049 0.000 1.008 105 R CA -0.719 55.375 56.100 -0.010 0.000 0.896 105 R CB 0.954 31.256 30.300 0.003 0.000 1.187 105 R HN 0.068 nan 8.270 nan 0.000 0.440 106 K N 3.553 123.873 120.400 -0.133 0.000 2.412 106 K HA 0.041 4.361 4.320 0.000 0.000 0.281 106 K C -0.023 176.491 176.600 -0.143 0.000 1.027 106 K CA -0.367 55.765 56.287 -0.258 0.000 0.989 106 K CB 0.591 32.717 32.500 -0.623 0.000 0.935 106 K HN 0.331 nan 8.250 nan 0.000 0.475 107 L N 3.206 124.450 121.223 0.034 0.000 2.462 107 L HA 0.056 4.396 4.340 0.000 0.000 0.272 107 L C -0.154 176.783 176.870 0.112 0.000 1.166 107 L CA 0.506 55.389 54.840 0.072 0.000 0.880 107 L CB 0.201 42.308 42.059 0.080 0.000 1.142 107 L HN 0.749 nan 8.230 nan 0.000 0.473 108 A N 4.842 127.662 122.820 -0.001 0.000 2.520 108 A HA 0.219 4.539 4.320 0.000 0.000 0.245 108 A C 1.293 178.824 177.584 -0.089 0.000 1.072 108 A CA 0.104 52.108 52.037 -0.055 0.000 0.761 108 A CB 0.205 19.153 19.000 -0.087 0.000 1.004 108 A HN 0.814 nan 8.150 nan 0.000 0.499 109 V N 2.395 122.206 119.914 -0.171 0.000 2.392 109 V HA -0.249 3.871 4.120 0.000 0.000 0.249 109 V C 2.437 178.389 176.094 -0.237 0.000 1.059 109 V CA 2.475 64.653 62.300 -0.203 0.000 1.051 109 V CB -0.923 30.755 31.823 -0.242 0.000 0.658 109 V HN 1.106 nan 8.190 nan 0.000 0.455 110 E N 0.252 120.265 120.200 -0.311 0.000 2.150 110 E HA -0.257 4.093 4.350 0.000 0.000 0.193 110 E C 2.353 178.803 176.600 -0.250 0.000 0.985 110 E CA 1.235 57.465 56.400 -0.283 0.000 0.814 110 E CB -0.067 29.499 29.700 -0.223 0.000 0.752 110 E HN 0.505 nan 8.360 nan 0.000 0.466 111 R N -0.409 120.050 120.500 -0.067 0.000 2.153 111 R HA 0.061 4.401 4.340 0.000 0.000 0.218 111 R C 2.146 178.457 176.300 0.019 0.000 1.072 111 R CA 0.965 57.124 56.100 0.098 0.000 0.990 111 R CB -0.091 30.245 30.300 0.061 0.000 0.889 111 R HN 0.210 nan 8.270 nan 0.000 0.452 112 A N -0.022 122.759 122.820 -0.064 0.000 1.933 112 A HA -0.045 4.275 4.320 0.000 0.000 0.218 112 A C 2.208 179.744 177.584 -0.080 0.000 1.175 112 A CA 1.615 53.603 52.037 -0.082 0.000 0.628 112 A CB -1.016 17.912 19.000 -0.119 0.000 0.814 112 A HN 0.517 nan 8.150 nan 0.000 0.444 113 G N -1.164 107.561 108.800 -0.125 0.000 2.404 113 G HA2 -0.238 3.722 3.960 0.000 0.000 0.215 113 G HA3 -0.238 3.722 3.960 0.000 0.000 0.215 113 G C 1.490 176.354 174.900 -0.059 0.000 1.174 113 G CA 1.053 46.081 45.100 -0.120 0.000 0.780 113 G HN 0.623 nan 8.290 nan 0.000 0.537 114 H N 0.689 119.756 119.070 -0.005 0.000 2.319 114 H HA -0.048 4.508 4.556 0.000 0.000 0.297 114 H C 2.763 178.103 175.328 0.020 0.000 1.097 114 H CA 1.326 57.378 56.048 0.006 0.000 1.285 114 H CB -0.582 29.175 29.762 -0.009 0.000 1.368 114 H HN 0.251 nan 8.280 nan 0.000 0.495 115 L N 0.211 121.525 121.223 0.152 0.000 1.970 115 L HA -0.222 4.118 4.340 0.000 0.000 0.212 115 L C 2.891 179.838 176.870 0.129 0.000 1.071 115 L CA 1.089 56.015 54.840 0.144 0.000 0.751 115 L CB -0.741 41.386 42.059 0.114 0.000 0.889 115 L HN 0.160 nan 8.230 nan 0.000 0.432 116 L N -0.575 120.675 121.223 0.045 0.000 2.013 116 L HA -0.338 4.002 4.340 0.000 0.000 0.212 116 L C 3.013 179.881 176.870 -0.002 0.000 1.073 116 L CA 1.631 56.405 54.840 -0.110 0.000 0.753 116 L CB -0.797 41.056 42.059 -0.342 0.000 0.890 116 L HN 0.575 nan 8.230 nan 0.000 0.432 117 C N 0.680 120.048 119.300 0.113 0.000 2.393 117 C HA -0.232 4.228 4.460 0.000 0.000 0.276 117 C C 2.468 177.522 174.990 0.107 0.000 1.215 117 C CA 1.562 60.682 59.018 0.171 0.000 1.743 117 C CB -0.820 27.006 27.740 0.144 0.000 2.044 117 C HN 0.547 nan 8.230 nan 0.000 0.464 118 D N 0.082 120.529 120.400 0.078 0.000 2.178 118 D HA -0.134 4.506 4.640 0.000 0.000 0.201 118 D C 2.213 178.514 176.300 0.001 0.000 0.980 118 D CA 1.225 55.252 54.000 0.045 0.000 0.842 118 D CB -0.493 40.335 40.800 0.046 0.000 0.948 118 D HN 0.685 nan 8.370 nan 0.000 0.472 119 K N 0.486 120.851 120.400 -0.059 0.000 2.062 119 K HA -0.004 4.316 4.320 0.000 0.000 0.205 119 K C 1.999 178.574 176.600 -0.042 0.000 1.051 119 K CA 0.980 57.165 56.287 -0.170 0.000 0.941 119 K CB 0.053 32.276 32.500 -0.462 0.000 0.719 119 K HN -0.005 nan 8.250 nan 0.000 0.440 120 A N 1.226 124.046 122.820 0.000 0.000 1.969 120 A HA -0.184 4.136 4.320 0.000 0.000 0.218 120 A C 2.099 179.785 177.584 0.169 0.000 1.169 120 A CA 1.231 53.370 52.037 0.170 0.000 0.635 120 A CB -0.547 18.623 19.000 0.283 0.000 0.810 120 A HN 0.409 nan 8.150 nan 0.000 0.445 121 Q N 0.463 120.321 119.800 0.097 0.000 2.124 121 Q HA -0.199 4.141 4.340 0.000 0.000 0.202 121 Q C 1.750 177.778 176.000 0.047 0.000 0.977 121 Q CA 1.988 57.828 55.803 0.062 0.000 0.850 121 Q CB -0.223 28.543 28.738 0.047 0.000 0.901 121 Q HN 0.726 nan 8.270 nan 0.000 0.429 122 K N 0.134 120.561 120.400 0.046 0.000 2.209 122 K HA -0.059 4.261 4.320 0.000 0.000 0.204 122 K C 1.426 178.040 176.600 0.024 0.000 1.048 122 K CA 1.068 57.371 56.287 0.026 0.000 0.940 122 K CB -0.073 32.435 32.500 0.013 0.000 0.729 122 K HN 0.310 nan 8.250 nan 0.000 0.451 123 N N 0.640 119.376 118.700 0.060 0.000 2.362 123 N HA -0.038 4.702 4.740 0.000 0.000 0.204 123 N C 0.442 175.943 175.510 -0.014 0.000 1.166 123 N CA 0.734 53.790 53.050 0.010 0.000 0.831 123 N CB 0.482 38.972 38.487 0.005 0.000 1.008 123 N HN 0.245 nan 8.380 nan 0.000 0.472 124 T N -3.869 110.679 114.554 -0.011 0.000 3.144 124 T HA 0.138 4.488 4.350 0.000 0.000 0.290 124 T C 0.895 175.549 174.700 -0.078 0.000 0.966 124 T CA -0.347 61.724 62.100 -0.047 0.000 0.907 124 T CB 0.639 69.486 68.868 -0.036 0.000 1.152 124 T HN -0.006 nan 8.240 nan 0.000 0.532 125 Q N 0.133 119.902 119.800 -0.051 0.000 2.143 125 Q HA 0.408 4.748 4.340 0.000 0.000 0.242 125 Q C -0.523 175.464 176.000 -0.022 0.000 0.790 125 Q CA -0.085 55.686 55.803 -0.053 0.000 0.954 125 Q CB 1.183 29.904 28.738 -0.028 0.000 1.155 125 Q HN 0.363 nan 8.270 nan 0.000 0.474 126 S N 0.441 116.135 115.700 -0.010 0.000 2.472 126 S HA 0.303 4.773 4.470 0.000 0.000 0.303 126 S C -1.146 173.480 174.600 0.043 0.000 1.099 126 S CA -0.564 57.650 58.200 0.023 0.000 1.077 126 S CB 0.840 64.046 63.200 0.010 0.000 1.031 126 S HN 0.295 nan 8.310 nan 0.000 0.487 127 Y N 2.217 122.489 120.300 -0.048 0.000 2.550 127 Y HA 0.375 4.925 4.550 0.000 0.000 0.343 127 Y C 1.398 177.271 175.900 -0.045 0.000 1.245 127 Y CA 1.544 59.615 58.100 -0.047 0.000 1.462 127 Y CB 0.086 38.523 38.460 -0.038 0.000 1.340 127 Y HN 0.926 nan 8.280 nan 0.000 0.604 128 G N 2.202 110.476 108.800 -0.878 0.000 2.284 128 G HA2 -0.249 3.711 3.960 0.000 0.000 0.247 128 G HA3 -0.249 3.711 3.960 0.000 0.000 0.247 128 G C 0.530 175.231 174.900 -0.332 0.000 1.012 128 G CA 0.244 44.951 45.100 -0.655 0.000 0.618 128 G HN 1.289 nan 8.290 nan 0.000 0.521 129 G N -0.278 108.382 108.800 -0.233 0.000 2.532 129 G HA2 0.804 4.764 3.960 0.000 0.000 0.291 129 G HA3 0.804 4.764 3.960 0.000 0.000 0.291 129 G C -0.089 174.708 174.900 -0.171 0.000 1.349 129 G CA -0.017 44.975 45.100 -0.180 0.000 1.038 129 G HN 1.283 nan 8.290 nan 0.000 0.518 130 R N -1.074 119.319 120.500 -0.178 0.000 2.668 130 R HA 0.516 4.856 4.340 0.000 0.000 0.272 130 R C -3.253 172.937 176.300 -0.183 0.000 1.019 130 R CA -1.477 54.531 56.100 -0.154 0.000 0.894 130 R CB 1.425 31.642 30.300 -0.138 0.000 1.228 130 R HN 0.259 nan 8.270 nan 0.000 0.460 131 P HA 0.026 nan 4.420 nan 0.000 0.270 131 P C -1.125 176.139 177.300 -0.060 0.000 1.223 131 P CA -0.125 62.953 63.100 -0.037 0.000 0.785 131 P CB 0.213 31.918 31.700 0.008 0.000 0.923 132 Y N -0.186 120.138 120.300 0.042 0.000 2.359 132 Y HA 0.360 4.910 4.550 0.000 0.000 0.330 132 Y C 1.784 177.722 175.900 0.063 0.000 1.143 132 Y CA 0.440 58.583 58.100 0.071 0.000 1.318 132 Y CB 0.090 38.640 38.460 0.150 0.000 1.234 132 Y HN 0.389 nan 8.280 nan 0.000 0.522 133 G N 2.471 111.372 108.800 0.168 0.000 4.198 133 G HA2 0.428 4.388 3.960 0.000 0.000 0.282 133 G HA3 0.428 4.388 3.960 0.000 0.000 0.282 133 G C -1.247 173.731 174.900 0.131 0.000 1.262 133 G CA -0.151 45.019 45.100 0.117 0.000 1.473 133 G HN 0.508 nan 8.290 nan 0.000 0.624 134 V N -0.144 119.875 119.914 0.174 0.000 3.000 134 V HA 0.807 4.927 4.120 0.000 0.000 0.300 134 V C -0.038 176.170 176.094 0.190 0.000 1.251 134 V CA -0.209 62.191 62.300 0.167 0.000 0.972 134 V CB 2.029 33.962 31.823 0.183 0.000 1.065 134 V HN 0.513 nan 8.190 nan 0.000 0.431 135 G N 4.801 113.682 108.800 0.135 0.000 2.410 135 G HA2 0.766 4.726 3.960 0.000 0.000 0.330 135 G HA3 0.766 4.726 3.960 0.000 0.000 0.330 135 G C -1.457 173.574 174.900 0.218 0.000 1.142 135 G CA -0.660 44.515 45.100 0.124 0.000 0.902 135 G HN 0.826 nan 8.290 nan 0.000 0.491 136 L N 0.256 121.663 121.223 0.308 0.000 2.409 136 L HA 0.521 4.861 4.340 0.000 0.000 0.262 136 L C -0.707 176.265 176.870 0.171 0.000 0.992 136 L CA -0.732 54.245 54.840 0.228 0.000 0.817 136 L CB 2.550 44.730 42.059 0.201 0.000 1.350 136 L HN 0.234 nan 8.230 nan 0.000 0.411 137 L N 3.716 125.005 121.223 0.110 0.000 2.343 137 L HA 0.585 4.925 4.340 0.000 0.000 0.278 137 L C -0.996 175.920 176.870 0.076 0.000 0.996 137 L CA -0.401 54.495 54.840 0.092 0.000 0.831 137 L CB 1.933 44.043 42.059 0.085 0.000 1.232 137 L HN 0.438 nan 8.230 nan 0.000 0.413 138 I N 5.015 125.621 120.570 0.061 0.000 2.378 138 I HA 0.457 4.627 4.170 0.000 0.000 0.291 138 I C 0.024 176.181 176.117 0.067 0.000 0.992 138 I CA -0.374 60.947 61.300 0.035 0.000 1.154 138 I CB 1.745 39.731 38.000 -0.023 0.000 1.315 138 I HN 0.462 nan 8.210 nan 0.000 0.448 139 I N 2.333 122.969 120.570 0.109 0.000 2.797 139 I HA 1.063 5.233 4.170 0.000 0.000 0.307 139 I C -0.209 176.003 176.117 0.159 0.000 1.033 139 I CA -0.522 60.871 61.300 0.155 0.000 1.071 139 I CB 2.304 40.419 38.000 0.191 0.000 1.255 139 I HN 0.648 nan 8.210 nan 0.000 0.445 140 G N 2.460 111.379 108.800 0.198 0.000 2.442 140 G HA2 0.374 4.334 3.960 0.000 0.000 0.296 140 G HA3 0.374 4.334 3.960 0.000 0.000 0.296 140 G C -2.672 172.419 174.900 0.319 0.000 1.564 140 G CA -0.574 44.648 45.100 0.203 0.000 0.828 140 G HN 0.715 nan 8.290 nan 0.000 0.571 141 Y N 2.490 122.906 120.300 0.192 0.000 2.345 141 Y HA 0.530 5.080 4.550 0.000 0.000 0.331 141 Y C -0.224 175.806 175.900 0.216 0.000 0.959 141 Y CA -0.798 57.407 58.100 0.173 0.000 1.204 141 Y CB 1.126 39.631 38.460 0.076 0.000 1.135 141 Y HN 0.836 nan 8.280 nan 0.000 0.477 142 D N 2.245 122.596 120.400 -0.081 0.000 2.668 142 D HA 0.240 4.880 4.640 0.000 0.000 0.249 142 D C 0.494 176.644 176.300 -0.250 0.000 1.150 142 D CA -0.609 53.339 54.000 -0.086 0.000 1.090 142 D CB 0.677 41.475 40.800 -0.004 0.000 1.244 142 D HN 0.315 nan 8.370 nan 0.000 0.636 143 K N -1.109 119.201 120.400 -0.150 0.000 2.442 143 K HA -0.027 4.293 4.320 0.000 0.000 0.198 143 K C 0.688 177.222 176.600 -0.111 0.000 1.044 143 K CA 1.059 57.269 56.287 -0.129 0.000 0.948 143 K CB -0.133 32.316 32.500 -0.085 0.000 0.762 143 K HN 0.458 nan 8.250 nan 0.000 0.472 144 S N -1.033 114.625 115.700 -0.070 0.000 2.651 144 S HA 0.367 4.837 4.470 0.000 0.000 0.246 144 S C 0.438 174.998 174.600 -0.068 0.000 1.039 144 S CA -0.201 57.997 58.200 -0.004 0.000 1.013 144 S CB 0.808 64.066 63.200 0.098 0.000 0.861 144 S HN 0.404 nan 8.310 nan 0.000 0.485 145 G N 1.151 109.758 108.800 -0.322 0.000 2.587 145 G HA2 0.275 4.235 3.960 0.000 0.000 0.212 145 G HA3 0.275 4.235 3.960 0.000 0.000 0.212 145 G C -0.067 174.578 174.900 -0.424 0.000 1.327 145 G CA -0.497 44.337 45.100 -0.443 0.000 0.898 145 G HN 1.402 nan 8.290 nan 0.000 0.551 146 A N 0.166 122.939 122.820 -0.079 0.000 2.340 146 A HA 0.743 5.063 4.320 0.000 0.000 0.268 146 A C 0.094 177.481 177.584 -0.327 0.000 1.100 146 A CA 0.164 52.251 52.037 0.084 0.000 0.803 146 A CB 0.395 19.523 19.000 0.212 0.000 1.043 146 A HN 1.088 nan 8.150 nan 0.000 0.488 147 H N 0.288 119.415 119.070 0.095 0.000 2.930 147 H HA 0.543 5.099 4.556 0.000 0.000 0.371 147 H C -1.766 173.589 175.328 0.046 0.000 1.169 147 H CA -0.555 55.515 56.048 0.037 0.000 1.157 147 H CB 1.805 31.568 29.762 0.002 0.000 1.789 147 H HN 0.559 nan 8.280 nan 0.000 0.547 148 L N 2.985 124.288 121.223 0.134 0.000 2.409 148 L HA 0.460 4.800 4.340 0.000 0.000 0.272 148 L C -1.905 175.001 176.870 0.060 0.000 0.980 148 L CA -0.549 54.346 54.840 0.092 0.000 0.826 148 L CB 1.481 43.585 42.059 0.075 0.000 1.268 148 L HN 0.360 nan 8.230 nan 0.000 0.407 149 L N 3.805 125.061 121.223 0.055 0.000 2.370 149 L HA 0.610 4.950 4.340 0.000 0.000 0.266 149 L C -0.556 176.350 176.870 0.059 0.000 1.002 149 L CA -0.194 54.668 54.840 0.037 0.000 0.818 149 L CB 2.015 44.082 42.059 0.013 0.000 1.325 149 L HN 0.687 nan 8.230 nan 0.000 0.418 150 E N 2.442 122.678 120.200 0.060 0.000 2.185 150 E HA 0.277 4.627 4.350 0.000 0.000 0.261 150 E C -1.817 174.847 176.600 0.108 0.000 0.879 150 E CA -0.594 55.852 56.400 0.076 0.000 0.756 150 E CB 1.214 30.939 29.700 0.042 0.000 1.152 150 E HN 0.397 nan 8.360 nan 0.000 0.416 151 F N 4.332 124.274 119.950 -0.012 0.000 2.415 151 F HA 0.371 4.898 4.527 0.000 0.000 0.348 151 F C -0.816 174.980 175.800 -0.007 0.000 1.119 151 F CA -0.457 57.531 58.000 -0.020 0.000 1.069 151 F CB 1.135 40.114 39.000 -0.035 0.000 1.124 151 F HN 0.295 nan 8.300 nan 0.000 0.472 152 Q N 7.454 126.726 119.800 -0.881 0.000 2.333 152 Q HA 0.299 4.639 4.340 0.000 0.000 0.267 152 Q C -2.083 173.308 176.000 -1.016 0.000 1.012 152 Q CA -2.193 53.163 55.803 -0.744 0.000 0.824 152 Q CB 1.828 30.373 28.738 -0.322 0.000 1.290 152 Q HN 0.432 nan 8.270 nan 0.000 0.449 153 P HA -0.221 nan 4.420 nan 0.000 0.219 153 P C 1.058 178.268 177.300 -0.150 0.000 1.145 153 P CA 1.643 64.564 63.100 -0.297 0.000 0.813 153 P CB 0.299 31.965 31.700 -0.055 0.000 0.771 154 S N -2.321 113.268 115.700 -0.185 0.000 2.515 154 S HA 0.130 4.600 4.470 0.000 0.000 0.231 154 S C 1.608 176.167 174.600 -0.067 0.000 0.987 154 S CA 0.655 58.799 58.200 -0.093 0.000 0.936 154 S CB -1.140 62.008 63.200 -0.087 0.000 0.766 154 S HN 0.296 nan 8.310 nan 0.000 0.528 155 G N 1.145 109.871 108.800 -0.123 0.000 2.131 155 G HA2 -0.182 3.778 3.960 0.000 0.000 0.201 155 G HA3 -0.182 3.778 3.960 0.000 0.000 0.201 155 G C -0.435 174.462 174.900 -0.005 0.000 1.000 155 G CA -0.286 44.816 45.100 0.004 0.000 0.680 155 G HN 0.493 nan 8.290 nan 0.000 0.514 156 N N 0.355 118.995 118.700 -0.100 0.000 2.457 156 N HA 0.505 5.245 4.740 0.000 0.000 0.250 156 N C -0.283 175.205 175.510 -0.038 0.000 0.982 156 N CA -0.094 52.925 53.050 -0.052 0.000 0.941 156 N CB 2.146 40.594 38.487 -0.064 0.000 1.120 156 N HN 0.110 nan 8.380 nan 0.000 0.505 157 V N 1.945 121.877 119.914 0.030 0.000 2.459 157 V HA 0.534 4.654 4.120 0.000 0.000 0.295 157 V C 0.243 176.340 176.094 0.005 0.000 1.029 157 V CA -0.412 61.919 62.300 0.051 0.000 0.874 157 V CB 1.914 33.786 31.823 0.082 0.000 0.985 157 V HN 0.536 nan 8.190 nan 0.000 0.438 158 T N 3.321 117.876 114.554 0.002 0.000 2.900 158 T HA 0.408 4.758 4.350 0.000 0.000 0.295 158 T C -0.733 173.956 174.700 -0.019 0.000 1.044 158 T CA -0.552 61.539 62.100 -0.014 0.000 0.995 158 T CB 2.146 71.009 68.868 -0.009 0.000 1.072 158 T HN 0.790 nan 8.240 nan 0.000 0.473 159 E N 2.457 122.633 120.200 -0.039 0.000 2.227 159 E HA 0.622 4.972 4.350 0.000 0.000 0.282 159 E C -1.092 175.451 176.600 -0.093 0.000 1.015 159 E CA -0.472 55.898 56.400 -0.050 0.000 0.823 159 E CB 0.517 30.188 29.700 -0.049 0.000 1.081 159 E HN 0.430 nan 8.360 nan 0.000 0.396 160 L N 3.056 124.221 121.223 -0.096 0.000 2.341 160 L HA 0.324 4.664 4.340 0.000 0.000 0.254 160 L C -0.201 176.579 176.870 -0.150 0.000 1.040 160 L CA -0.969 53.796 54.840 -0.125 0.000 0.837 160 L CB 0.818 42.874 42.059 -0.005 0.000 1.425 160 L HN 0.626 nan 8.230 nan 0.000 0.414 161 Y N 0.112 120.430 120.300 0.031 0.000 2.420 161 Y HA 0.353 4.903 4.550 0.000 0.000 0.292 161 Y C 1.240 177.163 175.900 0.037 0.000 1.119 161 Y CA 0.602 58.718 58.100 0.027 0.000 1.229 161 Y CB 0.420 38.889 38.460 0.016 0.000 1.026 161 Y HN 0.612 nan 8.280 nan 0.000 0.554 162 G N -1.981 106.930 108.800 0.184 0.000 2.576 162 G HA2 0.491 4.451 3.960 0.000 0.000 0.290 162 G HA3 0.491 4.451 3.960 0.000 0.000 0.290 162 G C -1.277 173.686 174.900 0.104 0.000 1.442 162 G CA -0.047 45.132 45.100 0.132 0.000 0.792 162 G HN -0.075 nan 8.290 nan 0.000 0.491 163 T N -1.994 112.616 114.554 0.094 0.000 2.672 163 T HA 0.725 5.075 4.350 0.000 0.000 0.302 163 T C -1.642 173.104 174.700 0.076 0.000 1.863 163 T CA 0.790 62.938 62.100 0.080 0.000 0.979 163 T CB 0.729 69.636 68.868 0.065 0.000 1.905 163 T HN 2.468 nan 8.240 nan 0.000 0.507 164 A N 1.198 124.057 122.820 0.066 0.000 2.606 164 A HA 0.908 5.228 4.320 0.000 0.000 0.293 164 A C -1.345 176.269 177.584 0.050 0.000 1.082 164 A CA -0.585 51.488 52.037 0.059 0.000 0.685 164 A CB 1.144 20.179 19.000 0.060 0.000 1.284 164 A HN 1.468 nan 8.150 nan 0.000 0.408 165 I N -1.841 118.757 120.570 0.047 0.000 2.994 165 I HA 0.953 5.123 4.170 0.000 0.000 0.306 165 I C 0.307 176.448 176.117 0.040 0.000 1.195 165 I CA -0.372 60.953 61.300 0.041 0.000 1.001 165 I CB 1.993 40.018 38.000 0.043 0.000 1.244 165 I HN 2.080 nan 8.210 nan 0.000 0.437 166 G N 2.202 111.023 108.800 0.035 0.000 2.384 166 G HA2 0.287 4.247 3.960 0.000 0.000 0.204 166 G HA3 0.287 4.247 3.960 0.000 0.000 0.204 166 G C -0.569 174.349 174.900 0.030 0.000 1.237 166 G CA -0.303 44.818 45.100 0.035 0.000 1.060 166 G HN 1.555 nan 8.290 nan 0.000 0.514 167 A N -0.054 122.783 122.820 0.029 0.000 2.451 167 A HA 0.660 4.980 4.320 0.000 0.000 0.266 167 A C 1.408 179.007 177.584 0.025 0.000 1.119 167 A CA 1.402 53.454 52.037 0.025 0.000 0.786 167 A CB -0.431 18.583 19.000 0.024 0.000 1.061 167 A HN 1.877 nan 8.150 nan 0.000 0.503 168 R N 1.084 121.599 120.500 0.024 0.000 3.989 168 R HA -0.251 4.089 4.340 0.000 0.000 0.377 168 R C 1.661 177.977 176.300 0.028 0.000 1.158 168 R CA 1.081 57.195 56.100 0.024 0.000 1.035 168 R CB -2.651 27.660 30.300 0.020 0.000 1.557 168 R HN 1.142 nan 8.270 nan 0.000 0.551 169 S N 0.524 116.242 115.700 0.030 0.000 2.381 169 S HA -0.373 4.097 4.470 0.000 0.000 0.230 169 S C 1.750 176.375 174.600 0.042 0.000 1.052 169 S CA 1.664 59.886 58.200 0.036 0.000 1.068 169 S CB -0.251 62.970 63.200 0.036 0.000 0.918 169 S HN 0.447 nan 8.310 nan 0.000 0.448 170 Q N 2.347 122.171 119.800 0.038 0.000 2.325 170 Q HA -0.016 4.324 4.340 0.000 0.000 0.211 170 Q C 1.882 177.912 176.000 0.050 0.000 0.988 170 Q CA 1.792 57.621 55.803 0.042 0.000 0.887 170 Q CB -1.327 27.432 28.738 0.035 0.000 0.915 170 Q HN 0.685 nan 8.270 nan 0.000 0.440 171 G N -0.256 108.571 108.800 0.046 0.000 2.524 171 G HA2 -0.196 3.765 3.960 0.000 0.000 0.215 171 G HA3 -0.196 3.765 3.960 0.000 0.000 0.215 171 G C 1.425 176.373 174.900 0.079 0.000 1.239 171 G CA 1.086 46.217 45.100 0.051 0.000 0.798 171 G HN 0.537 nan 8.290 nan 0.000 0.557 172 A N 0.339 123.199 122.820 0.068 0.000 2.019 172 A HA -0.006 4.314 4.320 0.000 0.000 0.219 172 A C 2.205 179.887 177.584 0.165 0.000 1.164 172 A CA 2.161 54.262 52.037 0.106 0.000 0.644 172 A CB -0.388 18.646 19.000 0.056 0.000 0.805 172 A HN 0.433 nan 8.150 nan 0.000 0.449 173 K N -0.766 119.700 120.400 0.110 0.000 2.147 173 K HA -0.108 4.212 4.320 0.000 0.000 0.205 173 K C 1.854 178.510 176.600 0.094 0.000 1.049 173 K CA 1.760 58.105 56.287 0.097 0.000 0.936 173 K CB -0.184 32.356 32.500 0.068 0.000 0.722 173 K HN 0.477 nan 8.250 nan 0.000 0.446 174 T N -0.146 114.467 114.554 0.098 0.000 2.770 174 T HA -0.148 4.202 4.350 0.000 0.000 0.263 174 T C 1.350 176.102 174.700 0.087 0.000 1.039 174 T CA 1.191 63.338 62.100 0.078 0.000 1.142 174 T CB -0.501 68.410 68.868 0.073 0.000 0.868 174 T HN 0.332 nan 8.240 nan 0.000 0.435 175 Y N 2.361 122.671 120.300 0.018 0.000 2.040 175 Y HA -0.224 4.326 4.550 0.000 0.000 0.275 175 Y C 1.991 177.900 175.900 0.017 0.000 1.171 175 Y CA 1.371 59.481 58.100 0.016 0.000 1.123 175 Y CB -0.725 37.745 38.460 0.017 0.000 0.963 175 Y HN 0.111 nan 8.280 nan 0.000 0.493 176 L N 0.120 121.358 121.223 0.025 0.000 2.046 176 L HA -0.229 4.111 4.340 0.000 0.000 0.208 176 L C 2.508 179.324 176.870 -0.090 0.000 1.077 176 L CA 1.945 56.748 54.840 -0.062 0.000 0.747 176 L CB -0.729 41.389 42.059 0.098 0.000 0.896 176 L HN 0.306 nan 8.230 nan 0.000 0.432 177 E N -0.327 119.855 120.200 -0.030 0.000 2.331 177 E HA -0.224 4.126 4.350 0.000 0.000 0.199 177 E C 2.296 178.855 176.600 -0.068 0.000 1.008 177 E CA 0.660 57.046 56.400 -0.024 0.000 0.843 177 E CB 0.214 29.919 29.700 0.007 0.000 0.761 177 E HN 0.192 nan 8.360 nan 0.000 0.507 178 R N -0.722 119.701 120.500 -0.127 0.000 2.102 178 R HA 0.072 4.412 4.340 0.000 0.000 0.208 178 R C 1.728 177.907 176.300 -0.202 0.000 1.131 178 R CA 1.328 57.343 56.100 -0.143 0.000 1.054 178 R CB -0.476 29.743 30.300 -0.134 0.000 0.954 178 R HN 0.071 nan 8.270 nan 0.000 0.465 179 T N 2.746 117.089 114.554 -0.351 0.000 3.139 179 T HA -0.065 4.286 4.350 0.000 0.000 0.267 179 T C 1.049 175.623 174.700 -0.210 0.000 1.164 179 T CA 0.006 61.893 62.100 -0.355 0.000 1.075 179 T CB -0.465 68.001 68.868 -0.670 0.000 0.904 179 T HN -0.025 nan 8.240 nan 0.000 0.540 184 G N 2.162 110.974 108.800 0.019 0.000 2.199 184 G HA2 -0.287 3.673 3.960 0.000 0.000 0.254 184 G HA3 -0.287 3.673 3.960 0.000 0.000 0.254 184 G C 0.222 175.076 174.900 -0.078 0.000 0.982 184 G CA 0.376 45.478 45.100 0.004 0.000 0.632 184 G HN 0.634 nan 8.290 nan 0.000 0.529 185 N N 0.443 119.047 118.700 -0.160 0.000 2.648 185 N HA 0.417 5.157 4.740 0.000 0.000 0.261 185 N C -1.073 174.294 175.510 -0.239 0.000 1.138 185 N CA -1.379 51.578 53.050 -0.157 0.000 0.804 185 N CB 1.701 40.141 38.487 -0.079 0.000 1.237 185 N HN 0.013 nan 8.380 nan 0.000 0.532 186 P HA -0.134 nan 4.420 nan 0.000 0.215 186 P C 0.469 177.727 177.300 -0.069 0.000 1.157 186 P CA 1.115 64.046 63.100 -0.281 0.000 0.863 186 P CB 0.406 31.991 31.700 -0.191 0.000 0.787 187 D N -0.074 120.321 120.400 -0.009 0.000 2.172 187 D HA -0.185 4.455 4.640 0.000 0.000 0.196 187 D C 1.900 178.268 176.300 0.112 0.000 0.999 187 D CA 1.151 55.210 54.000 0.097 0.000 0.856 187 D CB -0.090 40.717 40.800 0.011 0.000 0.934 187 D HN 0.272 nan 8.370 nan 0.000 0.453 188 E N 0.440 120.655 120.200 0.025 0.000 2.076 188 E HA -0.023 4.327 4.350 0.000 0.000 0.190 188 E C 2.531 179.155 176.600 0.039 0.000 0.979 188 E CA -0.064 56.353 56.400 0.029 0.000 0.807 188 E CB -0.356 29.342 29.700 -0.003 0.000 0.761 188 E HN 0.336 nan 8.360 nan 0.000 0.454 189 L N 0.826 122.051 121.223 0.003 0.000 2.042 189 L HA -0.191 4.149 4.340 0.000 0.000 0.210 189 L C 2.459 179.344 176.870 0.024 0.000 1.076 189 L CA 1.056 55.903 54.840 0.012 0.000 0.749 189 L CB -0.299 41.751 42.059 -0.015 0.000 0.893 189 L HN 0.125 nan 8.230 nan 0.000 0.432 190 I N -0.508 120.066 120.570 0.007 0.000 2.179 190 I HA -0.346 3.824 4.170 0.000 0.000 0.242 190 I C 2.522 178.640 176.117 0.001 0.000 1.088 190 I CA 1.351 62.605 61.300 -0.077 0.000 1.357 190 I CB -0.406 37.421 38.000 -0.288 0.000 1.051 190 I HN 0.213 nan 8.210 nan 0.000 0.409 191 K N 0.908 121.407 120.400 0.165 0.000 2.074 191 K HA -0.215 4.105 4.320 0.000 0.000 0.209 191 K C 2.203 178.863 176.600 0.100 0.000 1.048 191 K CA 1.748 58.149 56.287 0.190 0.000 0.926 191 K CB -0.259 32.335 32.500 0.156 0.000 0.713 191 K HN 0.362 nan 8.250 nan 0.000 0.444 192 A N 0.606 123.484 122.820 0.096 0.000 1.968 192 A HA -0.034 4.286 4.320 0.000 0.000 0.217 192 A C 2.302 179.961 177.584 0.124 0.000 1.169 192 A CA 1.650 53.769 52.037 0.135 0.000 0.638 192 A CB -0.705 18.376 19.000 0.135 0.000 0.812 192 A HN 0.438 nan 8.150 nan 0.000 0.446 193 G N -0.796 108.042 108.800 0.063 0.000 2.421 193 G HA2 -0.004 3.956 3.960 0.000 0.000 0.217 193 G HA3 -0.004 3.956 3.960 0.000 0.000 0.217 193 G C 1.337 176.229 174.900 -0.014 0.000 1.143 193 G CA 1.171 46.292 45.100 0.035 0.000 0.784 193 G HN 0.310 nan 8.290 nan 0.000 0.541 194 V N 0.214 120.111 119.914 -0.028 0.000 2.788 194 V HA -0.000 4.120 4.120 0.000 0.000 0.251 194 V C 2.337 178.375 176.094 -0.093 0.000 1.068 194 V CA 1.612 63.883 62.300 -0.047 0.000 1.090 194 V CB 0.162 31.980 31.823 -0.008 0.000 0.710 194 V HN 0.499 nan 8.190 nan 0.000 0.467 195 E N 0.206 120.335 120.200 -0.119 0.000 2.358 195 E HA -0.057 4.293 4.350 0.000 0.000 0.195 195 E C 2.108 178.302 176.600 -0.676 0.000 1.010 195 E CA 0.897 57.135 56.400 -0.269 0.000 0.856 195 E CB 0.045 29.662 29.700 -0.137 0.000 0.795 195 E HN 0.597 nan 8.360 nan 0.000 0.504 196 A N 0.666 123.171 122.820 -0.524 0.000 1.911 196 A HA 0.005 4.325 4.320 0.000 0.000 0.212 196 A C 2.006 179.450 177.584 -0.233 0.000 1.189 196 A CA 0.286 52.005 52.037 -0.531 0.000 0.639 196 A CB -0.290 18.736 19.000 0.043 0.000 0.839 196 A HN 0.349 nan 8.150 nan 0.000 0.449 197 I N 0.925 121.417 120.570 -0.131 0.000 2.454 197 I HA -0.204 3.966 4.170 0.000 0.000 0.254 197 I C 2.304 178.372 176.117 -0.080 0.000 1.156 197 I CA 1.856 63.114 61.300 -0.069 0.000 1.433 197 I CB 0.088 38.063 38.000 -0.041 0.000 1.082 197 I HN 0.371 nan 8.210 nan 0.000 0.432 198 S N -0.798 114.828 115.700 -0.124 0.000 2.461 198 S HA -0.148 4.322 4.470 0.000 0.000 0.228 198 S C 1.837 176.376 174.600 -0.101 0.000 1.005 198 S CA 0.435 58.575 58.200 -0.099 0.000 0.942 198 S CB -0.354 62.784 63.200 -0.104 0.000 0.776 198 S HN 0.455 nan 8.310 nan 0.000 0.514 199 Q N 1.574 121.282 119.800 -0.152 0.000 2.541 199 Q HA 0.200 4.540 4.340 0.000 0.000 0.215 199 Q C 0.741 176.720 176.000 -0.035 0.000 0.977 199 Q CA 0.580 56.321 55.803 -0.104 0.000 0.934 199 Q CB -0.336 28.321 28.738 -0.135 0.000 0.988 199 Q HN 0.527 nan 8.270 nan 0.000 0.521 200 S N -1.114 114.568 115.700 -0.031 0.000 2.846 200 S HA 0.315 4.785 4.470 0.000 0.000 0.249 200 S C -0.114 174.485 174.600 -0.002 0.000 1.028 200 S CA -0.372 57.826 58.200 -0.004 0.000 1.043 200 S CB 0.445 63.649 63.200 0.006 0.000 0.990 200 S HN 0.190 nan 8.310 nan 0.000 0.564 201 L N 0.936 122.153 121.223 -0.010 0.000 2.567 201 L HA 0.585 4.925 4.340 0.000 0.000 0.238 201 L C 1.385 178.257 176.870 0.003 0.000 1.168 201 L CA -0.336 54.503 54.840 -0.002 0.000 0.817 201 L CB 0.498 42.551 42.059 -0.009 0.000 1.409 201 L HN 0.226 nan 8.230 nan 0.000 0.502 202 R N -1.122 119.382 120.500 0.007 0.000 1.778 202 R HA -0.112 4.228 4.340 0.000 0.000 0.029 202 R C 0.812 177.119 176.300 0.012 0.000 0.821 202 R CA 0.620 56.725 56.100 0.009 0.000 3.483 202 R CB -0.790 29.516 30.300 0.010 0.000 0.790 202 R HN 0.728 nan 8.270 nan 0.000 0.574 203 D N 0.721 121.130 120.400 0.016 0.000 2.087 203 D HA -0.095 4.545 4.640 0.000 0.000 0.218 203 D C 0.471 176.785 176.300 0.022 0.000 0.982 203 D CA 1.947 55.960 54.000 0.020 0.000 0.900 203 D CB 0.164 40.980 40.800 0.027 0.000 1.072 203 D HN 0.481 nan 8.370 nan 0.000 0.459 211 S N 1.798 117.482 115.700 -0.027 0.000 2.592 211 S HA 0.882 5.352 4.470 0.000 0.000 0.275 211 S C -1.624 172.962 174.600 -0.024 0.000 1.169 211 S CA -0.310 57.885 58.200 -0.009 0.000 0.958 211 S CB 0.763 63.970 63.200 0.011 0.000 1.095 211 S HN 0.552 nan 8.310 nan 0.000 0.471 212 I N 2.941 123.497 120.570 -0.024 0.000 2.769 212 I HA 0.862 5.032 4.170 0.000 0.000 0.298 212 I C -0.251 175.822 176.117 -0.073 0.000 1.128 212 I CA -0.628 60.638 61.300 -0.055 0.000 1.031 212 I CB 2.248 40.175 38.000 -0.122 0.000 1.235 212 I HN 0.733 nan 8.210 nan 0.000 0.423 213 A N 5.463 128.196 122.820 -0.146 0.000 2.475 213 A HA 0.941 5.261 4.320 0.000 0.000 0.301 213 A C -1.365 176.008 177.584 -0.352 0.000 1.059 213 A CA -0.551 51.269 52.037 -0.362 0.000 0.710 213 A CB 1.750 20.482 19.000 -0.447 0.000 1.288 213 A HN 0.737 nan 8.150 nan 0.000 0.408 214 I N 0.901 121.182 120.570 -0.481 0.000 2.994 214 I HA 0.785 4.956 4.170 0.000 0.000 0.306 214 I C -1.775 174.169 176.117 -0.289 0.000 1.195 214 I CA -0.942 60.209 61.300 -0.250 0.000 1.001 214 I CB 2.204 40.197 38.000 -0.011 0.000 1.244 214 I HN 0.723 nan 8.210 nan 0.000 0.437 215 V N 5.066 124.932 119.914 -0.080 0.000 3.077 215 V HA 0.996 5.116 4.120 0.000 0.000 0.299 215 V C -0.746 175.298 176.094 -0.084 0.000 1.276 215 V CA 0.557 62.852 62.300 -0.009 0.000 0.993 215 V CB 1.851 33.779 31.823 0.175 0.000 1.076 215 V HN 1.118 nan 8.190 nan 0.000 0.434 216 G N 3.343 111.983 108.800 -0.266 0.000 2.328 216 G HA2 0.319 4.279 3.960 0.000 0.000 0.295 216 G HA3 0.319 4.279 3.960 0.000 0.000 0.295 216 G C -0.088 174.197 174.900 -1.026 0.000 1.413 216 G CA 0.113 44.715 45.100 -0.832 0.000 0.817 216 G HN 1.018 nan 8.290 nan 0.000 0.546 217 K N -1.006 118.365 120.400 -1.715 0.000 2.170 217 K HA -0.272 4.048 4.320 0.000 0.000 0.217 217 K C 0.273 176.658 176.600 -0.358 0.000 0.877 217 K CA 2.665 58.365 56.287 -0.978 0.000 0.997 217 K CB -0.133 32.056 32.500 -0.517 0.000 0.964 217 K HN 0.384 nan 8.250 nan 0.000 0.519 218 D N -0.028 120.217 120.400 -0.258 0.000 3.018 218 D HA 0.225 4.865 4.640 0.000 0.000 0.331 218 D C -1.293 174.970 176.300 -0.062 0.000 1.334 218 D CA 0.129 54.073 54.000 -0.093 0.000 0.900 218 D CB 1.270 42.051 40.800 -0.032 0.000 1.059 218 D HN 0.123 nan 8.370 nan 0.000 0.498 219 T N 1.484 115.981 114.554 -0.095 0.000 3.483 219 T HA 0.282 4.632 4.350 0.000 0.000 0.329 219 T C -2.887 171.808 174.700 -0.008 0.000 1.014 219 T CA -1.061 61.020 62.100 -0.032 0.000 1.056 219 T CB 2.957 71.817 68.868 -0.012 0.000 1.090 219 T HN -0.075 nan 8.240 nan 0.000 0.460 220 P HA 0.316 nan 4.420 nan 0.000 0.279 220 P C -0.131 177.223 177.300 0.090 0.000 1.239 220 P CA -0.644 62.508 63.100 0.087 0.000 0.789 220 P CB 0.614 32.362 31.700 0.079 0.000 0.933 221 F N 4.013 123.960 119.950 -0.004 0.000 2.512 221 F HA 0.024 4.551 4.527 0.000 0.000 0.406 221 F C 0.123 175.872 175.800 -0.087 0.000 0.990 221 F CA 1.269 59.246 58.000 -0.038 0.000 1.137 221 F CB -0.296 38.681 39.000 -0.040 0.000 0.960 221 F HN 0.319 nan 8.300 nan 0.000 0.533 222 T N 5.247 119.527 114.554 -0.458 0.000 2.909 222 T HA 0.626 4.976 4.350 0.000 0.000 0.299 222 T C -0.486 173.779 174.700 -0.725 0.000 1.073 222 T CA -0.944 60.900 62.100 -0.427 0.000 0.999 222 T CB 1.539 70.175 68.868 -0.387 0.000 1.098 222 T HN 0.459 nan 8.240 nan 0.000 0.477 223 I N 2.504 122.771 120.570 -0.504 0.000 2.336 223 I HA 0.366 4.536 4.170 0.000 0.000 0.292 223 I C -1.035 174.821 176.117 -0.434 0.000 0.991 223 I CA -0.963 60.092 61.300 -0.409 0.000 1.227 223 I CB 0.937 38.868 38.000 -0.115 0.000 1.366 223 I HN 0.628 nan 8.210 nan 0.000 0.466 224 Y N 4.319 124.575 120.300 -0.074 0.000 2.334 224 Y HA 0.432 4.982 4.550 0.000 0.000 0.336 224 Y C -0.228 175.647 175.900 -0.041 0.000 0.960 224 Y CA -1.032 57.038 58.100 -0.051 0.000 1.164 224 Y CB 0.915 39.335 38.460 -0.067 0.000 1.155 224 Y HN 0.412 nan 8.280 nan 0.000 0.478 225 D N 1.640 122.119 120.400 0.132 0.000 2.619 225 D HA 0.523 5.163 4.640 0.000 0.000 0.241 225 D C 0.511 176.843 176.300 0.054 0.000 1.087 225 D CA 0.454 54.493 54.000 0.066 0.000 0.851 225 D CB 2.481 43.306 40.800 0.043 0.000 1.474 225 D HN 0.735 nan 8.370 nan 0.000 0.478 226 G N 2.834 111.646 108.800 0.020 0.000 2.552 226 G HA2 -0.348 3.612 3.960 0.000 0.000 0.265 226 G HA3 -0.348 3.612 3.960 0.000 0.000 0.265 226 G C 1.016 175.928 174.900 0.019 0.000 1.234 226 G CA 0.784 45.888 45.100 0.006 0.000 0.944 226 G HN 0.506 nan 8.290 nan 0.000 0.568 227 E N -0.345 119.863 120.200 0.014 0.000 2.277 227 E HA -0.186 4.164 4.350 0.000 0.000 0.216 227 E C 2.653 179.265 176.600 0.020 0.000 1.068 227 E CA 3.364 59.771 56.400 0.012 0.000 0.866 227 E CB -1.265 28.441 29.700 0.010 0.000 0.749 227 E HN 1.695 nan 8.360 nan 0.000 0.465 228 A N 0.678 123.521 122.820 0.039 0.000 2.070 228 A HA -0.070 4.250 4.320 0.000 0.000 0.220 228 A C 2.250 179.854 177.584 0.033 0.000 1.159 228 A CA 1.771 53.830 52.037 0.036 0.000 0.656 228 A CB -0.466 18.610 19.000 0.127 0.000 0.800 228 A HN 0.428 nan 8.150 nan 0.000 0.453 229 V N -4.701 115.258 119.914 0.075 0.000 3.528 229 V HA 0.553 4.673 4.120 0.000 0.000 0.294 229 V C 1.924 178.129 176.094 0.185 0.000 1.404 229 V CA 0.594 62.986 62.300 0.153 0.000 1.065 229 V CB -0.659 31.194 31.823 0.050 0.000 0.904 229 V HN 0.404 nan 8.190 nan 0.000 0.435 230 A N 2.652 125.517 122.820 0.075 0.000 1.917 230 A HA -0.218 4.102 4.320 0.000 0.000 0.219 230 A C 2.052 179.634 177.584 -0.003 0.000 1.182 230 A CA 2.273 54.326 52.037 0.026 0.000 0.633 230 A CB -0.572 18.425 19.000 -0.006 0.000 0.819 230 A HN 0.704 nan 8.150 nan 0.000 0.448 231 K N -0.923 119.436 120.400 -0.067 0.000 2.699 231 K HA -0.058 4.262 4.320 0.000 0.000 0.205 231 K C -0.226 176.109 176.600 -0.441 0.000 1.008 231 K CA 0.800 56.939 56.287 -0.247 0.000 1.100 231 K CB -0.603 31.692 32.500 -0.341 0.000 0.878 231 K HN 0.637 nan 8.250 nan 0.000 0.496 232 Y N -0.128 120.136 120.300 -0.060 0.000 2.563 232 Y HA 0.358 4.908 4.550 0.000 0.000 0.250 232 Y C 0.910 176.782 175.900 -0.046 0.000 1.126 232 Y CA -0.723 57.345 58.100 -0.053 0.000 1.231 232 Y CB 0.702 39.130 38.460 -0.054 0.000 1.288 232 Y HN -0.091 nan 8.280 nan 0.000 0.537 233 I N 0.000 120.608 120.570 0.064 0.000 2.984 233 I HA 0.000 4.170 4.170 0.000 0.000 0.288 233 I CA 0.000 61.316 61.300 0.026 0.000 1.566 233 I CB 0.000 38.006 38.000 0.009 0.000 1.214 233 I HN 0.000 nan 8.210 nan 0.000 0.494