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 3p7m_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXARKKITLV GAGNIGGTLA HLALIKQLGD VVLFDIAQGX PNGKALDLLQ DATA SEQUENCE TCPIEGVDFK VRGTNDYKDL ENSDVVIVTA GVPRKPGXSR DDLLGINIKV DATA SEQUENCE XQTVGEGIKH NCPNAFVICI TNPLDIXVNX LQKFSGVPDN KIVGXAGVLD DATA SEQUENCE SARFRTFLAD ELNVSVQQVQ AYVXGGHGDT XVPLTKXSNV AGVSLEQLVK DATA SEQUENCE EGKLKQERLD AIVSRTRSGG GEIVALLKTG SAYYAPAAAG IQXAESFLKD DATA SEQUENCE KKXILPCAAK VKAGXYGLDE DLFVGVPTEI SANGVRPIEV EISDKEREQL DATA SEQUENCE QVSINAIKDL NKAAAEILA 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.600 177.584 0.027 0.000 1.274 0 A CA 0.000 52.050 52.037 0.021 0.000 0.836 0 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 R N 1.409 121.980 120.500 0.117 0.000 2.594 3 R HA 0.307 4.652 4.340 0.007 0.000 0.272 3 R C -0.052 176.319 176.300 0.118 0.000 1.074 3 R CA -0.539 55.667 56.100 0.176 0.000 1.105 3 R CB 0.560 31.016 30.300 0.260 0.000 1.008 3 R HN 0.595 nan 8.270 nan 0.000 0.472 4 K N 2.343 122.791 120.400 0.079 0.000 2.440 4 K HA -0.028 4.296 4.320 0.007 0.000 0.270 4 K C -0.010 176.604 176.600 0.023 0.000 0.980 4 K CA 0.417 56.721 56.287 0.029 0.000 0.953 4 K CB 0.444 32.926 32.500 -0.030 0.000 0.925 4 K HN 0.467 nan 8.250 nan 0.000 0.497 5 K N 2.838 123.261 120.400 0.039 0.000 2.507 5 K HA 0.341 4.665 4.320 0.007 0.000 0.252 5 K C -1.017 175.604 176.600 0.036 0.000 0.943 5 K CA -0.409 55.903 56.287 0.041 0.000 0.808 5 K CB 0.782 33.316 32.500 0.057 0.000 1.142 5 K HN 0.458 nan 8.250 nan 0.000 0.426 6 I N 3.516 124.099 120.570 0.021 0.000 2.339 6 I HA 0.227 4.401 4.170 0.007 0.000 0.290 6 I C -0.338 175.797 176.117 0.030 0.000 0.994 6 I CA -0.718 60.597 61.300 0.024 0.000 1.191 6 I CB 2.063 40.072 38.000 0.014 0.000 1.343 6 I HN 0.532 nan 8.210 nan 0.000 0.458 7 T N 7.401 121.971 114.554 0.026 0.000 2.794 7 T HA 0.544 4.898 4.350 0.007 0.000 0.280 7 T C -0.160 174.554 174.700 0.022 0.000 0.987 7 T CA -0.455 61.663 62.100 0.031 0.000 0.993 7 T CB 0.966 69.851 68.868 0.028 0.000 0.939 7 T HN 0.292 nan 8.240 nan 0.000 0.449 8 L N 3.591 124.840 121.223 0.044 0.000 2.277 8 L HA 0.462 4.806 4.340 0.007 0.000 0.284 8 L C -0.311 176.609 176.870 0.083 0.000 1.028 8 L CA -0.989 53.878 54.840 0.045 0.000 0.835 8 L CB 1.194 43.280 42.059 0.045 0.000 1.215 8 L HN 0.352 nan 8.230 nan 0.000 0.425 9 V N 3.149 123.094 119.914 0.051 0.000 2.322 9 V HA 0.678 4.802 4.120 0.007 0.000 0.258 9 V C 0.675 176.847 176.094 0.130 0.000 1.074 9 V CA -0.243 62.109 62.300 0.087 0.000 0.909 9 V CB 0.319 32.107 31.823 -0.059 0.000 1.090 9 V HN 0.987 nan 8.190 nan 0.000 0.486 10 G N 4.024 112.942 108.800 0.197 0.000 3.326 10 G HA2 0.331 4.295 3.960 0.007 0.000 0.681 10 G HA3 0.331 4.295 3.960 0.007 0.000 0.681 10 G C -0.249 174.675 174.900 0.039 0.000 1.255 10 G CA -0.271 44.889 45.100 0.099 0.000 0.976 10 G HN 1.249 nan 8.290 nan 0.000 0.563 11 A N 1.545 124.363 122.820 -0.004 0.000 2.637 11 A HA 0.788 5.113 4.320 0.007 0.000 0.293 11 A C 1.430 178.969 177.584 -0.076 0.000 1.216 11 A CA 1.140 53.154 52.037 -0.038 0.000 0.956 11 A CB -0.113 18.855 19.000 -0.054 0.000 1.174 11 A HN 2.092 nan 8.150 nan 0.000 0.525 12 G N -0.196 108.554 108.800 -0.083 0.000 2.486 12 G HA2 0.161 4.125 3.960 0.007 0.000 0.272 12 G HA3 0.161 4.125 3.960 0.007 0.000 0.272 12 G C 0.719 175.493 174.900 -0.210 0.000 1.426 12 G CA -0.101 44.918 45.100 -0.135 0.000 1.058 12 G HN 0.270 nan 8.290 nan 0.000 0.531 13 N N -0.607 117.881 118.700 -0.354 0.000 2.120 13 N HA -0.078 4.666 4.740 0.007 0.000 0.188 13 N C 2.301 177.549 175.510 -0.436 0.000 1.024 13 N CA 0.726 53.377 53.050 -0.666 0.000 0.852 13 N CB -0.185 37.432 38.487 -1.450 0.000 1.003 13 N HN 0.451 nan 8.380 nan 0.000 0.424 14 I N 0.468 120.908 120.570 -0.216 0.000 2.226 14 I HA -0.162 4.012 4.170 0.007 0.000 0.245 14 I C 2.372 178.472 176.117 -0.027 0.000 1.100 14 I CA 1.227 62.505 61.300 -0.036 0.000 1.374 14 I CB -0.588 37.419 38.000 0.012 0.000 1.057 14 I HN 0.143 nan 8.210 nan 0.000 0.413 15 G N 0.424 109.195 108.800 -0.048 0.000 2.402 15 G HA2 -0.156 3.808 3.960 0.007 0.000 0.216 15 G HA3 -0.156 3.808 3.960 0.007 0.000 0.216 15 G C 1.711 176.605 174.900 -0.010 0.000 1.162 15 G CA 0.764 45.855 45.100 -0.016 0.000 0.777 15 G HN 0.488 nan 8.290 nan 0.000 0.539 16 G N 0.339 109.110 108.800 -0.048 0.000 2.408 16 G HA2 -0.127 3.837 3.960 0.007 0.000 0.217 16 G HA3 -0.127 3.837 3.960 0.007 0.000 0.217 16 G C 1.844 176.768 174.900 0.040 0.000 1.150 16 G CA 1.727 46.811 45.100 -0.027 0.000 0.776 16 G HN 0.379 nan 8.290 nan 0.000 0.542 17 T N 1.543 116.122 114.554 0.041 0.000 2.746 17 T HA -0.054 4.300 4.350 0.007 0.000 0.267 17 T C 2.418 177.201 174.700 0.139 0.000 1.039 17 T CA 0.927 63.108 62.100 0.135 0.000 1.142 17 T CB -0.217 68.727 68.868 0.127 0.000 0.866 17 T HN 0.157 nan 8.240 nan 0.000 0.444 18 L N 0.816 122.091 121.223 0.087 0.000 2.042 18 L HA -0.122 4.222 4.340 0.007 0.000 0.210 18 L C 3.081 180.000 176.870 0.082 0.000 1.076 18 L CA 1.284 56.169 54.840 0.074 0.000 0.749 18 L CB -0.721 41.368 42.059 0.050 0.000 0.893 18 L HN 0.257 nan 8.230 nan 0.000 0.432 19 A N -1.096 121.774 122.820 0.085 0.000 1.908 19 A HA -0.296 4.028 4.320 0.007 0.000 0.218 19 A C 2.215 179.892 177.584 0.154 0.000 1.181 19 A CA 1.897 53.990 52.037 0.093 0.000 0.627 19 A CB -0.979 18.064 19.000 0.071 0.000 0.818 19 A HN 0.550 nan 8.150 nan 0.000 0.445 20 H N -0.736 118.365 119.070 0.052 0.000 2.357 20 H HA 0.011 4.570 4.556 0.005 0.000 0.301 20 H C 1.993 177.360 175.328 0.066 0.000 1.082 20 H CA 1.203 57.290 56.048 0.065 0.000 1.342 20 H CB -0.030 29.783 29.762 0.086 0.000 1.389 20 H HN 0.413 nan 8.280 nan 0.000 0.511 21 L N 0.242 121.503 121.223 0.063 0.000 2.046 21 L HA -0.154 4.190 4.340 0.007 0.000 0.208 21 L C 3.019 179.891 176.870 0.003 0.000 1.077 21 L CA 0.902 55.731 54.840 -0.018 0.000 0.747 21 L CB -0.459 41.613 42.059 0.021 0.000 0.896 21 L HN 0.345 nan 8.230 nan 0.000 0.432 22 A N 0.066 122.905 122.820 0.032 0.000 1.940 22 A HA -0.182 4.142 4.320 0.007 0.000 0.219 22 A C 2.244 179.834 177.584 0.010 0.000 1.176 22 A CA 1.480 53.522 52.037 0.008 0.000 0.631 22 A CB -0.662 18.344 19.000 0.010 0.000 0.814 22 A HN 0.363 nan 8.150 nan 0.000 0.446 23 L N -0.879 120.385 121.223 0.068 0.000 2.027 23 L HA -0.157 4.187 4.340 0.007 0.000 0.206 23 L C 2.486 179.418 176.870 0.103 0.000 1.074 23 L CA 1.280 56.191 54.840 0.118 0.000 0.745 23 L CB -0.474 41.690 42.059 0.175 0.000 0.898 23 L HN 0.357 nan 8.230 nan 0.000 0.433 24 I N -0.210 120.385 120.570 0.043 0.000 2.226 24 I HA -0.281 3.893 4.170 0.007 0.000 0.245 24 I C 2.032 178.164 176.117 0.024 0.000 1.100 24 I CA 1.488 62.792 61.300 0.006 0.000 1.374 24 I CB -0.141 37.800 38.000 -0.100 0.000 1.057 24 I HN 0.150 nan 8.210 nan 0.000 0.413 25 K N 0.585 120.991 120.400 0.010 0.000 2.444 25 K HA 0.079 4.403 4.320 0.007 0.000 0.193 25 K C -0.065 176.546 176.600 0.019 0.000 1.024 25 K CA 0.069 56.363 56.287 0.011 0.000 1.077 25 K CB 0.153 32.650 32.500 -0.005 0.000 0.833 25 K HN 0.238 nan 8.250 nan 0.000 0.517 26 Q N 0.254 120.081 119.800 0.045 0.000 2.451 26 Q HA -0.209 4.135 4.340 0.007 0.000 0.305 26 Q C 0.363 176.206 176.000 -0.263 0.000 1.345 26 Q CA 0.160 56.006 55.803 0.073 0.000 0.854 26 Q CB -1.851 27.069 28.738 0.302 0.000 1.162 26 Q HN 0.433 nan 8.270 nan 0.000 0.440 27 L N -1.270 119.769 121.223 -0.307 0.000 2.395 27 L HA 0.134 4.478 4.340 0.007 0.000 0.218 27 L C 1.217 177.741 176.870 -0.577 0.000 1.130 27 L CA 0.934 55.582 54.840 -0.320 0.000 0.826 27 L CB 0.103 42.077 42.059 -0.142 0.000 0.941 27 L HN 0.540 nan 8.230 nan 0.000 0.451 28 G N -1.288 106.885 108.800 -1.045 0.000 2.368 28 G HA2 -0.023 3.941 3.960 0.007 0.000 0.302 28 G HA3 -0.023 3.941 3.960 0.007 0.000 0.302 28 G C -1.778 172.869 174.900 -0.421 0.000 1.329 28 G CA -0.956 43.602 45.100 -0.903 0.000 0.935 28 G HN -0.177 nan 8.290 nan 0.000 0.590 29 D N -0.777 119.623 120.400 0.000 0.000 2.400 29 D HA 0.447 5.091 4.640 0.007 0.000 0.238 29 D C 0.329 176.658 176.300 0.050 0.000 1.157 29 D CA 0.405 54.482 54.000 0.128 0.000 0.889 29 D CB 1.644 42.539 40.800 0.159 0.000 1.199 29 D HN 0.367 nan 8.370 nan 0.000 0.436 30 V N 1.549 121.505 119.914 0.070 0.000 2.656 30 V HA 0.380 4.504 4.120 0.007 0.000 0.307 30 V C -0.105 176.023 176.094 0.058 0.000 1.051 30 V CA -0.843 61.489 62.300 0.053 0.000 0.893 30 V CB 2.253 34.108 31.823 0.054 0.000 0.999 30 V HN 0.216 nan 8.190 nan 0.000 0.426 31 V N 5.567 125.514 119.914 0.055 0.000 2.409 31 V HA 0.443 4.567 4.120 0.007 0.000 0.291 31 V C -0.302 175.833 176.094 0.068 0.000 1.020 31 V CA -0.437 61.899 62.300 0.061 0.000 0.848 31 V CB 1.783 33.648 31.823 0.069 0.000 0.990 31 V HN 0.657 nan 8.190 nan 0.000 0.430 32 L N 5.754 127.010 121.223 0.056 0.000 2.272 32 L HA 0.475 4.819 4.340 0.007 0.000 0.284 32 L C -0.609 176.295 176.870 0.058 0.000 1.045 32 L CA -0.263 54.607 54.840 0.050 0.000 0.842 32 L CB 0.674 42.739 42.059 0.011 0.000 1.224 32 L HN 0.612 nan 8.230 nan 0.000 0.430 33 F N 4.427 124.335 119.950 -0.069 0.000 2.404 33 F HA 0.443 4.974 4.527 0.007 0.000 0.339 33 F C -0.098 175.637 175.800 -0.108 0.000 1.105 33 F CA -0.012 57.919 58.000 -0.115 0.000 1.087 33 F CB 0.941 39.845 39.000 -0.161 0.000 1.143 33 F HN 0.387 nan 8.300 nan 0.000 0.491 34 D N 4.529 124.492 120.400 -0.730 0.000 2.655 34 D HA 0.148 4.792 4.640 0.007 0.000 0.229 34 D C 0.634 176.451 176.300 -0.804 0.000 1.229 34 D CA -0.390 53.293 54.000 -0.529 0.000 0.807 34 D CB 1.858 42.520 40.800 -0.229 0.000 1.514 34 D HN 0.567 nan 8.370 nan 0.000 0.444 35 I N 0.548 120.875 120.570 -0.405 0.000 2.394 35 I HA 0.140 4.315 4.170 0.007 0.000 0.251 35 I C 1.102 177.084 176.117 -0.224 0.000 1.136 35 I CA 0.594 61.730 61.300 -0.274 0.000 1.425 35 I CB -0.792 37.181 38.000 -0.045 0.000 1.079 35 I HN 0.283 nan 8.210 nan 0.000 0.425 36 A N 2.253 124.960 122.820 -0.189 0.000 2.477 36 A HA 0.211 4.535 4.320 0.007 0.000 0.246 36 A C 0.316 177.807 177.584 -0.155 0.000 1.078 36 A CA -0.281 51.673 52.037 -0.138 0.000 0.770 36 A CB -0.072 18.862 19.000 -0.109 0.000 1.011 36 A HN 0.462 nan 8.150 nan 0.000 0.494 37 Q N 1.068 120.798 119.800 -0.117 0.000 2.332 37 Q HA 0.430 4.774 4.340 0.007 0.000 0.263 37 Q C 0.802 176.746 176.000 -0.094 0.000 0.979 37 Q CA 1.079 56.818 55.803 -0.107 0.000 0.885 37 Q CB 0.928 29.619 28.738 -0.078 0.000 1.218 37 Q HN 1.607 nan 8.270 nan 0.000 0.405 41 N N 1.124 119.778 118.700 -0.076 0.000 2.166 41 N HA -0.017 4.727 4.740 0.007 0.000 0.186 41 N C 1.900 177.384 175.510 -0.044 0.000 1.019 41 N CA 1.818 54.836 53.050 -0.054 0.000 0.856 41 N CB -0.596 37.859 38.487 -0.053 0.000 0.993 41 N HN 0.354 nan 8.380 nan 0.000 0.426 42 G N 1.237 110.008 108.800 -0.048 0.000 2.421 42 G HA2 -0.236 3.728 3.960 0.007 0.000 0.216 42 G HA3 -0.236 3.728 3.960 0.007 0.000 0.216 42 G C 1.426 176.301 174.900 -0.041 0.000 1.171 42 G CA 0.659 45.733 45.100 -0.042 0.000 0.775 42 G HN 0.219 nan 8.290 nan 0.000 0.543 43 K N 0.510 120.881 120.400 -0.048 0.000 2.057 43 K HA 0.011 4.335 4.320 0.007 0.000 0.207 43 K C 2.980 179.558 176.600 -0.036 0.000 1.049 43 K CA 0.991 57.250 56.287 -0.048 0.000 0.931 43 K CB -0.251 32.215 32.500 -0.056 0.000 0.714 43 K HN 0.261 nan 8.250 nan 0.000 0.440 44 A N 1.456 124.259 122.820 -0.028 0.000 1.883 44 A HA -0.190 4.134 4.320 0.007 0.000 0.217 44 A C 2.094 179.674 177.584 -0.007 0.000 1.186 44 A CA 1.303 53.333 52.037 -0.010 0.000 0.624 44 A CB -0.589 18.407 19.000 -0.007 0.000 0.822 44 A HN 0.212 nan 8.150 nan 0.000 0.444 45 L N 0.231 121.446 121.223 -0.013 0.000 2.017 45 L HA -0.163 4.181 4.340 0.007 0.000 0.208 45 L C 2.050 178.913 176.870 -0.012 0.000 1.073 45 L CA 2.688 57.522 54.840 -0.010 0.000 0.745 45 L CB -0.751 41.299 42.059 -0.014 0.000 0.894 45 L HN 0.503 nan 8.230 nan 0.000 0.432 46 D N -0.796 119.590 120.400 -0.023 0.000 2.092 46 D HA -0.218 4.426 4.640 0.007 0.000 0.193 46 D C 2.282 178.560 176.300 -0.036 0.000 0.994 46 D CA 1.733 55.715 54.000 -0.031 0.000 0.828 46 D CB -0.210 40.564 40.800 -0.043 0.000 0.963 46 D HN 0.372 nan 8.370 nan 0.000 0.450 47 L N -0.178 121.021 121.223 -0.040 0.000 2.013 47 L HA -0.192 4.152 4.340 0.007 0.000 0.212 47 L C 2.608 179.487 176.870 0.016 0.000 1.073 47 L CA 0.777 55.599 54.840 -0.030 0.000 0.753 47 L CB -0.545 41.510 42.059 -0.006 0.000 0.890 47 L HN 0.185 nan 8.230 nan 0.000 0.432 48 L N -0.203 121.033 121.223 0.022 0.000 2.081 48 L HA -0.273 4.071 4.340 0.007 0.000 0.212 48 L C 2.422 179.310 176.870 0.030 0.000 1.080 48 L CA 1.821 56.682 54.840 0.035 0.000 0.754 48 L CB -0.486 41.589 42.059 0.027 0.000 0.893 48 L HN 0.277 nan 8.230 nan 0.000 0.433 49 Q N -1.574 118.235 119.800 0.016 0.000 2.472 49 Q HA -0.108 4.236 4.340 0.007 0.000 0.208 49 Q C 1.944 177.957 176.000 0.020 0.000 0.958 49 Q CA 1.236 57.047 55.803 0.013 0.000 0.932 49 Q CB -0.123 28.617 28.738 0.003 0.000 1.007 49 Q HN 0.757 nan 8.270 nan 0.000 0.508 50 T N -2.847 111.724 114.554 0.028 0.000 2.915 50 T HA -0.135 4.219 4.350 0.007 0.000 0.269 50 T C 1.990 176.730 174.700 0.066 0.000 1.071 50 T CA 0.987 63.118 62.100 0.052 0.000 1.132 50 T CB -0.530 68.385 68.868 0.079 0.000 0.878 50 T HN 0.323 nan 8.240 nan 0.000 0.479 51 C N 2.296 121.635 119.300 0.065 0.000 2.425 51 C HA 0.070 4.534 4.460 0.007 0.000 0.277 51 C C 0.102 175.118 174.990 0.043 0.000 1.280 51 C CA 0.608 59.665 59.018 0.065 0.000 1.744 51 C CB -1.469 26.311 27.740 0.066 0.000 1.989 51 C HN 0.494 nan 8.230 nan 0.000 0.491 52 P HA -0.051 nan 4.420 nan 0.000 0.218 52 P C 1.398 178.713 177.300 0.025 0.000 1.149 52 P CA 1.357 64.469 63.100 0.021 0.000 0.817 52 P CB -0.182 31.527 31.700 0.016 0.000 0.785 53 I N -0.455 120.135 120.570 0.033 0.000 2.315 53 I HA -0.163 4.011 4.170 0.007 0.000 0.248 53 I C 1.904 178.045 176.117 0.039 0.000 1.117 53 I CA 1.317 62.638 61.300 0.034 0.000 1.404 53 I CB -0.431 37.593 38.000 0.040 0.000 1.071 53 I HN -0.093 nan 8.210 nan 0.000 0.419 54 E N 0.497 120.727 120.200 0.050 0.000 2.478 54 E HA 0.085 4.439 4.350 0.007 0.000 0.194 54 E C 1.579 178.204 176.600 0.041 0.000 1.045 54 E CA 0.757 57.188 56.400 0.052 0.000 0.868 54 E CB 0.144 29.888 29.700 0.073 0.000 0.885 54 E HN 0.482 nan 8.360 nan 0.000 0.505 55 G N 1.236 110.054 108.800 0.031 0.000 2.143 55 G HA2 -0.270 3.694 3.960 0.007 0.000 0.248 55 G HA3 -0.270 3.694 3.960 0.007 0.000 0.248 55 G C 0.273 175.181 174.900 0.013 0.000 0.991 55 G CA 0.434 45.545 45.100 0.018 0.000 0.689 55 G HN 0.177 nan 8.290 nan 0.000 0.522 56 V N 0.589 120.521 119.914 0.030 0.000 2.481 56 V HA 0.428 4.552 4.120 0.007 0.000 0.286 56 V C 0.614 176.696 176.094 -0.020 0.000 1.042 56 V CA -0.168 62.152 62.300 0.033 0.000 0.928 56 V CB 1.741 33.634 31.823 0.117 0.000 0.986 56 V HN 0.228 nan 8.190 nan 0.000 0.462 57 D N 2.317 122.632 120.400 -0.141 0.000 2.398 57 D HA 0.153 4.798 4.640 0.007 0.000 0.210 57 D C 0.287 176.436 176.300 -0.251 0.000 1.094 57 D CA 0.234 54.118 54.000 -0.194 0.000 0.839 57 D CB 0.365 41.021 40.800 -0.240 0.000 0.963 57 D HN 0.381 nan 8.370 nan 0.000 0.506 58 F N 1.953 121.921 119.950 0.030 0.000 2.553 58 F HA 0.091 4.621 4.527 0.005 0.000 0.356 58 F C 1.408 177.229 175.800 0.034 0.000 1.142 58 F CA 0.061 58.081 58.000 0.033 0.000 1.322 58 F CB 0.560 39.583 39.000 0.038 0.000 1.126 58 F HN -0.464 nan 8.300 nan 0.000 0.599 59 K N 1.306 121.843 120.400 0.229 0.000 2.238 59 K HA 0.767 5.091 4.320 0.007 0.000 0.239 59 K C -1.089 175.586 176.600 0.125 0.000 0.987 59 K CA -0.930 55.437 56.287 0.133 0.000 0.857 59 K CB 2.461 35.017 32.500 0.093 0.000 1.154 59 K HN 0.436 nan 8.250 nan 0.000 0.439 60 V N 1.686 121.652 119.914 0.086 0.000 2.808 60 V HA 0.648 4.772 4.120 0.007 0.000 0.308 60 V C -1.509 174.612 176.094 0.045 0.000 1.099 60 V CA -0.696 61.644 62.300 0.068 0.000 0.920 60 V CB 1.898 33.760 31.823 0.065 0.000 1.014 60 V HN 0.869 nan 8.190 nan 0.000 0.425 61 R N 4.277 124.800 120.500 0.038 0.000 2.808 61 R HA 0.851 5.195 4.340 0.007 0.000 0.272 61 R C -0.290 176.017 176.300 0.012 0.000 0.995 61 R CA -0.582 55.531 56.100 0.022 0.000 0.917 61 R CB 2.002 32.317 30.300 0.025 0.000 1.217 61 R HN 0.901 nan 8.270 nan 0.000 0.471 62 G N -0.249 108.545 108.800 -0.010 0.000 2.437 62 G HA2 0.549 4.513 3.960 0.007 0.000 0.319 62 G HA3 0.549 4.513 3.960 0.007 0.000 0.319 62 G C -1.076 173.793 174.900 -0.052 0.000 1.158 62 G CA -0.498 44.580 45.100 -0.038 0.000 0.899 62 G HN 0.554 nan 8.290 nan 0.000 0.502 63 T N -1.342 113.151 114.554 -0.102 0.000 2.886 63 T HA 0.308 4.662 4.350 0.007 0.000 0.330 63 T C -0.149 174.335 174.700 -0.359 0.000 1.488 63 T CA -0.706 61.315 62.100 -0.132 0.000 1.054 63 T CB 1.093 69.952 68.868 -0.015 0.000 1.348 63 T HN 0.469 nan 8.240 nan 0.000 0.489 64 N N 1.423 119.913 118.700 -0.351 0.000 2.203 64 N HA 0.212 4.956 4.740 0.007 0.000 0.207 64 N C -1.029 174.301 175.510 -0.301 0.000 1.130 64 N CA -0.366 52.342 53.050 -0.571 0.000 0.861 64 N CB 0.583 38.869 38.487 -0.335 0.000 1.005 64 N HN 0.407 nan 8.380 nan 0.000 0.507 65 D N -0.610 119.767 120.400 -0.038 0.000 2.408 65 D HA 0.128 4.772 4.640 0.007 0.000 0.243 65 D C 0.140 176.562 176.300 0.203 0.000 1.075 65 D CA -0.716 53.354 54.000 0.115 0.000 0.832 65 D CB 0.835 41.674 40.800 0.065 0.000 1.162 65 D HN -0.040 nan 8.370 nan 0.000 0.515 66 Y N 2.448 122.909 120.300 0.269 0.000 2.403 66 Y HA -0.106 4.448 4.550 0.007 0.000 0.291 66 Y C 2.202 178.138 175.900 0.059 0.000 1.143 66 Y CA 0.842 58.992 58.100 0.083 0.000 1.257 66 Y CB -0.029 38.432 38.460 0.003 0.000 0.984 66 Y HN 0.354 nan 8.280 nan 0.000 0.550 67 K N 0.804 121.330 120.400 0.211 0.000 2.160 67 K HA -0.183 4.141 4.320 0.007 0.000 0.206 67 K C 1.142 177.808 176.600 0.110 0.000 1.047 67 K CA 1.878 58.246 56.287 0.135 0.000 0.930 67 K CB -0.418 32.142 32.500 0.101 0.000 0.720 67 K HN 0.200 nan 8.250 nan 0.000 0.450 68 D N -0.251 120.217 120.400 0.113 0.000 2.348 68 D HA -0.083 4.561 4.640 0.007 0.000 0.216 68 D C 1.099 177.452 176.300 0.087 0.000 0.970 68 D CA 0.462 54.517 54.000 0.093 0.000 0.889 68 D CB 0.117 40.973 40.800 0.093 0.000 0.912 68 D HN 0.140 nan 8.370 nan 0.000 0.524 69 L N 1.272 122.550 121.223 0.093 0.000 2.551 69 L HA -0.037 4.307 4.340 0.007 0.000 0.228 69 L C 1.056 177.962 176.870 0.060 0.000 1.153 69 L CA 0.446 55.327 54.840 0.068 0.000 0.851 69 L CB -0.758 41.342 42.059 0.068 0.000 0.959 69 L HN 0.103 nan 8.230 nan 0.000 0.451 70 E N -0.015 120.225 120.200 0.067 0.000 2.502 70 E HA -0.150 4.204 4.350 0.007 0.000 0.261 70 E C -0.064 176.568 176.600 0.054 0.000 0.974 70 E CA 0.490 56.926 56.400 0.059 0.000 0.936 70 E CB -0.277 29.458 29.700 0.059 0.000 0.926 70 E HN 0.414 nan 8.360 nan 0.000 0.459 71 N N 0.930 119.661 118.700 0.051 0.000 2.782 71 N HA -0.175 4.569 4.740 0.007 0.000 0.251 71 N C -1.053 174.491 175.510 0.057 0.000 1.101 71 N CA 0.654 53.736 53.050 0.054 0.000 0.764 71 N CB -1.029 37.490 38.487 0.054 0.000 1.122 71 N HN 0.418 nan 8.380 nan 0.000 0.561 72 S N 0.705 116.435 115.700 0.050 0.000 2.516 72 S HA 0.022 4.496 4.470 0.007 0.000 0.282 72 S C 1.001 175.637 174.600 0.059 0.000 1.286 72 S CA -0.493 57.736 58.200 0.048 0.000 1.066 72 S CB 0.816 64.034 63.200 0.030 0.000 0.884 72 S HN 0.121 nan 8.310 nan 0.000 0.491 73 D N 1.523 121.971 120.400 0.081 0.000 2.149 73 D HA -0.003 4.641 4.640 0.007 0.000 0.201 73 D C 0.194 176.541 176.300 0.077 0.000 0.972 73 D CA 1.137 55.216 54.000 0.131 0.000 0.835 73 D CB 0.308 41.220 40.800 0.188 0.000 0.966 73 D HN 0.248 nan 8.370 nan 0.000 0.476 74 V N 1.171 121.109 119.914 0.041 0.000 2.760 74 V HA 0.293 4.417 4.120 0.007 0.000 0.309 74 V C -0.334 175.743 176.094 -0.028 0.000 1.077 74 V CA -0.807 61.487 62.300 -0.010 0.000 0.910 74 V CB 2.898 34.751 31.823 0.050 0.000 1.008 74 V HN -0.258 nan 8.190 nan 0.000 0.424 75 V N 5.615 125.478 119.914 -0.085 0.000 2.487 75 V HA 0.565 4.689 4.120 0.007 0.000 0.298 75 V C -0.461 175.569 176.094 -0.107 0.000 1.028 75 V CA -0.387 61.866 62.300 -0.078 0.000 0.860 75 V CB 1.831 33.602 31.823 -0.085 0.000 0.991 75 V HN 0.705 nan 8.190 nan 0.000 0.427 76 I N 4.953 125.486 120.570 -0.062 0.000 2.389 76 I HA 0.475 4.649 4.170 0.007 0.000 0.288 76 I C -0.640 175.453 176.117 -0.040 0.000 0.999 76 I CA -0.839 60.425 61.300 -0.059 0.000 1.129 76 I CB 1.995 39.980 38.000 -0.025 0.000 1.288 76 I HN 0.254 nan 8.210 nan 0.000 0.444 77 V N 5.191 125.072 119.914 -0.054 0.000 2.328 77 V HA 0.214 4.338 4.120 0.007 0.000 0.278 77 V C 0.925 177.007 176.094 -0.019 0.000 1.021 77 V CA -0.205 62.074 62.300 -0.035 0.000 0.838 77 V CB 1.242 33.033 31.823 -0.054 0.000 0.999 77 V HN 0.931 nan 8.190 nan 0.000 0.447 78 T N 0.934 115.490 114.554 0.004 0.000 3.044 78 T HA 0.396 4.750 4.350 0.007 0.000 0.260 78 T C 0.740 175.449 174.700 0.015 0.000 1.019 78 T CA 0.437 62.541 62.100 0.007 0.000 0.921 78 T CB 0.496 69.368 68.868 0.007 0.000 1.053 78 T HN 0.690 nan 8.240 nan 0.000 0.533 79 A N 0.595 123.434 122.820 0.032 0.000 2.425 79 A HA 0.728 5.052 4.320 0.007 0.000 0.242 79 A C 0.909 178.511 177.584 0.030 0.000 1.077 79 A CA 0.351 52.418 52.037 0.050 0.000 0.781 79 A CB -0.464 18.595 19.000 0.098 0.000 1.020 79 A HN 1.372 nan 8.150 nan 0.000 0.494 80 G N -1.283 107.534 108.800 0.029 0.000 2.361 80 G HA2 0.444 4.408 3.960 0.007 0.000 0.305 80 G HA3 0.444 4.408 3.960 0.007 0.000 0.305 80 G C -1.555 173.351 174.900 0.011 0.000 1.367 80 G CA -0.234 44.876 45.100 0.016 0.000 0.951 80 G HN 1.281 nan 8.290 nan 0.000 0.615 81 V N 2.779 122.697 119.914 0.006 0.000 2.417 81 V HA 0.626 4.750 4.120 0.007 0.000 0.291 81 V C -1.593 174.503 176.094 0.003 0.000 1.024 81 V CA -1.148 61.154 62.300 0.003 0.000 0.861 81 V CB 1.761 33.584 31.823 0.002 0.000 0.985 81 V HN 0.714 nan 8.190 nan 0.000 0.436 82 P HA 0.191 nan 4.420 nan 0.000 0.275 82 P C -0.435 176.867 177.300 0.004 0.000 1.228 82 P CA -0.670 62.432 63.100 0.003 0.000 0.786 82 P CB 0.762 32.463 31.700 0.001 0.000 0.927 83 R N 2.276 122.780 120.500 0.006 0.000 2.473 83 R HA 0.038 4.382 4.340 0.007 0.000 0.315 83 R C 0.407 176.709 176.300 0.004 0.000 0.972 83 R CA 0.293 56.396 56.100 0.006 0.000 1.047 83 R CB 0.056 30.361 30.300 0.008 0.000 0.932 83 R HN 0.380 nan 8.270 nan 0.000 0.411 84 K N 5.304 125.706 120.400 0.003 0.000 2.118 84 K HA 0.454 4.778 4.320 0.007 0.000 0.254 84 K C -2.338 174.264 176.600 0.002 0.000 0.961 84 K CA -2.082 54.206 56.287 0.002 0.000 0.876 84 K CB 1.316 33.816 32.500 0.000 0.000 1.077 84 K HN 0.425 nan 8.250 nan 0.000 0.440 85 P HA 0.334 nan 4.420 nan 0.000 0.296 85 P C -0.862 176.439 177.300 0.001 0.000 1.306 85 P CA -0.535 62.566 63.100 0.002 0.000 0.818 85 P CB 1.744 33.445 31.700 0.002 0.000 0.969 89 R N 0.680 121.183 120.500 0.005 0.000 2.096 89 R HA -0.109 4.235 4.340 0.007 0.000 0.235 89 R C 1.511 177.815 176.300 0.006 0.000 1.127 89 R CA 2.256 58.359 56.100 0.006 0.000 0.968 89 R CB -0.889 29.415 30.300 0.007 0.000 0.861 89 R HN 0.886 nan 8.270 nan 0.000 0.440 90 D N 0.470 120.874 120.400 0.006 0.000 2.092 90 D HA -0.200 4.444 4.640 0.007 0.000 0.193 90 D C 1.563 177.866 176.300 0.005 0.000 0.994 90 D CA 1.813 55.816 54.000 0.006 0.000 0.828 90 D CB -0.276 40.527 40.800 0.006 0.000 0.963 90 D HN 0.156 nan 8.370 nan 0.000 0.450 91 D N -0.990 119.412 120.400 0.004 0.000 2.117 91 D HA -0.129 4.515 4.640 0.007 0.000 0.198 91 D C 2.110 178.411 176.300 0.002 0.000 0.982 91 D CA 0.481 54.482 54.000 0.002 0.000 0.828 91 D CB -0.337 40.464 40.800 0.001 0.000 0.967 91 D HN 0.242 nan 8.370 nan 0.000 0.464 92 L N 0.063 121.289 121.223 0.003 0.000 1.989 92 L HA -0.108 4.236 4.340 0.007 0.000 0.211 92 L C 2.388 179.260 176.870 0.004 0.000 1.071 92 L CA 1.436 56.279 54.840 0.004 0.000 0.749 92 L CB -0.549 41.513 42.059 0.005 0.000 0.890 92 L HN 0.121 nan 8.230 nan 0.000 0.431 93 L N -0.858 120.369 121.223 0.006 0.000 2.012 93 L HA -0.175 4.169 4.340 0.007 0.000 0.210 93 L C 2.502 179.378 176.870 0.009 0.000 1.073 93 L CA 1.621 56.466 54.840 0.009 0.000 0.748 93 L CB -1.273 40.793 42.059 0.011 0.000 0.891 93 L HN 0.464 nan 8.230 nan 0.000 0.431 94 G N 0.053 108.856 108.800 0.007 0.000 2.476 94 G HA2 -0.280 3.684 3.960 0.007 0.000 0.218 94 G HA3 -0.280 3.684 3.960 0.007 0.000 0.218 94 G C 1.544 176.440 174.900 -0.006 0.000 1.164 94 G CA 1.220 46.321 45.100 0.002 0.000 0.768 94 G HN 0.337 nan 8.290 nan 0.000 0.560 95 I N 0.840 121.407 120.570 -0.005 0.000 2.202 95 I HA -0.146 4.028 4.170 0.007 0.000 0.242 95 I C 2.506 178.616 176.117 -0.012 0.000 1.091 95 I CA 0.958 62.252 61.300 -0.010 0.000 1.368 95 I CB -0.191 37.806 38.000 -0.005 0.000 1.058 95 I HN 0.067 nan 8.210 nan 0.000 0.410 96 N N 0.766 119.463 118.700 -0.005 0.000 2.270 96 N HA -0.034 4.710 4.740 0.007 0.000 0.181 96 N C 1.968 177.475 175.510 -0.005 0.000 1.016 96 N CA 1.136 54.184 53.050 -0.004 0.000 0.870 96 N CB -0.121 38.367 38.487 0.001 0.000 0.979 96 N HN 0.333 nan 8.380 nan 0.000 0.431 97 I N 1.186 121.759 120.570 0.005 0.000 2.208 97 I HA -0.286 3.888 4.170 0.007 0.000 0.245 97 I C 2.376 178.448 176.117 -0.076 0.000 1.097 97 I CA 1.100 62.416 61.300 0.027 0.000 1.363 97 I CB -0.064 37.973 38.000 0.061 0.000 1.051 97 I HN 0.018 nan 8.210 nan 0.000 0.413 98 K N 1.014 121.360 120.400 -0.090 0.000 2.063 98 K HA -0.075 4.249 4.320 0.007 0.000 0.208 98 K C 0.856 177.370 176.600 -0.142 0.000 1.048 98 K CA 1.085 57.284 56.287 -0.147 0.000 0.928 98 K CB -0.571 31.876 32.500 -0.088 0.000 0.713 98 K HN 0.052 nan 8.250 nan 0.000 0.442 102 T N 0.814 115.218 114.554 -0.250 0.000 2.737 102 T HA -0.077 4.277 4.350 0.007 0.000 0.265 102 T C 1.678 176.179 174.700 -0.332 0.000 1.038 102 T CA 1.694 63.669 62.100 -0.209 0.000 1.144 102 T CB -0.174 68.656 68.868 -0.063 0.000 0.866 102 T HN 0.124 nan 8.240 nan 0.000 0.434 103 V N 1.577 121.368 119.914 -0.206 0.000 2.295 103 V HA -0.117 4.007 4.120 0.007 0.000 0.246 103 V C 2.911 178.832 176.094 -0.289 0.000 1.049 103 V CA 2.036 64.200 62.300 -0.227 0.000 1.024 103 V CB -1.446 30.340 31.823 -0.062 0.000 0.648 103 V HN 0.603 nan 8.190 nan 0.000 0.447 104 G N -0.380 108.321 108.800 -0.164 0.000 2.440 104 G HA2 -0.246 3.718 3.960 0.007 0.000 0.218 104 G HA3 -0.246 3.718 3.960 0.007 0.000 0.218 104 G C 1.478 176.261 174.900 -0.194 0.000 1.154 104 G CA 0.824 45.862 45.100 -0.103 0.000 0.767 104 G HN 0.488 nan 8.290 nan 0.000 0.552 105 E N 0.710 120.762 120.200 -0.247 0.000 2.077 105 E HA -0.075 4.279 4.350 0.007 0.000 0.193 105 E C 2.793 179.175 176.600 -0.363 0.000 0.989 105 E CA 0.976 57.188 56.400 -0.313 0.000 0.800 105 E CB -0.929 28.666 29.700 -0.175 0.000 0.746 105 E HN 0.357 nan 8.360 nan 0.000 0.452 106 G N 1.480 109.959 108.800 -0.535 0.000 2.476 106 G HA2 -0.255 3.709 3.960 0.007 0.000 0.218 106 G HA3 -0.255 3.709 3.960 0.007 0.000 0.218 106 G C 1.777 176.529 174.900 -0.247 0.000 1.164 106 G CA 0.886 45.617 45.100 -0.615 0.000 0.768 106 G HN 0.216 nan 8.290 nan 0.000 0.560 107 I N 0.283 120.709 120.570 -0.239 0.000 2.202 107 I HA -0.122 4.052 4.170 0.007 0.000 0.242 107 I C 2.704 178.742 176.117 -0.131 0.000 1.091 107 I CA 1.403 62.621 61.300 -0.135 0.000 1.368 107 I CB -0.191 37.733 38.000 -0.128 0.000 1.058 107 I HN 0.129 nan 8.210 nan 0.000 0.410 108 K N 0.434 120.704 120.400 -0.218 0.000 2.063 108 K HA -0.225 4.099 4.320 0.007 0.000 0.208 108 K C 1.910 178.394 176.600 -0.194 0.000 1.048 108 K CA 1.849 57.986 56.287 -0.251 0.000 0.928 108 K CB -0.130 32.117 32.500 -0.422 0.000 0.713 108 K HN 0.482 nan 8.250 nan 0.000 0.442 109 H N -1.228 117.810 119.070 -0.054 0.000 2.544 109 H HA 0.136 4.696 4.556 0.007 0.000 0.269 109 H C 1.319 176.640 175.328 -0.012 0.000 0.970 109 H CA 0.481 56.510 56.048 -0.032 0.000 1.219 109 H CB 0.486 30.224 29.762 -0.041 0.000 1.421 109 H HN 0.254 nan 8.280 nan 0.000 0.555 110 N N -0.217 118.531 118.700 0.080 0.000 2.419 110 N HA 0.056 4.800 4.740 0.007 0.000 0.216 110 N C 0.081 175.619 175.510 0.046 0.000 1.118 110 N CA 0.767 53.860 53.050 0.071 0.000 0.850 110 N CB 1.404 39.944 38.487 0.088 0.000 1.292 110 N HN 0.273 nan 8.380 nan 0.000 0.467 111 C N 0.558 119.870 119.300 0.020 0.000 3.421 111 C HA 0.418 4.882 4.460 0.007 0.000 0.194 111 C C -1.844 173.146 174.990 0.000 0.000 1.418 111 C CA -1.369 57.660 59.018 0.018 0.000 1.226 111 C CB 0.604 28.356 27.740 0.020 0.000 1.875 111 C HN 0.042 nan 8.230 nan 0.000 0.561 112 P HA -0.109 nan 4.420 nan 0.000 0.221 112 P C 0.825 178.128 177.300 0.007 0.000 1.145 112 P CA 1.497 64.590 63.100 -0.011 0.000 0.795 112 P CB 0.112 31.808 31.700 -0.007 0.000 0.775 113 N N -0.198 118.518 118.700 0.027 0.000 2.383 113 N HA 0.125 4.869 4.740 0.007 0.000 0.192 113 N C 0.761 176.308 175.510 0.062 0.000 1.141 113 N CA 0.030 53.111 53.050 0.051 0.000 0.851 113 N CB -0.226 38.299 38.487 0.062 0.000 0.976 113 N HN 0.141 nan 8.380 nan 0.000 0.465 114 A N 0.704 123.541 122.820 0.028 0.000 2.425 114 A HA 0.202 4.526 4.320 0.007 0.000 0.242 114 A C -0.245 177.329 177.584 -0.017 0.000 1.077 114 A CA -0.305 51.737 52.037 0.007 0.000 0.781 114 A CB -0.030 18.953 19.000 -0.027 0.000 1.020 114 A HN 0.211 nan 8.150 nan 0.000 0.494 115 F N 2.835 122.597 119.950 -0.313 0.000 2.445 115 F HA 0.472 5.003 4.527 0.006 0.000 0.359 115 F C -0.215 175.402 175.800 -0.305 0.000 1.101 115 F CA -0.426 57.285 58.000 -0.481 0.000 1.177 115 F CB 0.846 39.073 39.000 -1.289 0.000 1.110 115 F HN 0.227 nan 8.300 nan 0.000 0.522 116 V N 8.477 127.936 119.914 -0.758 0.000 2.357 116 V HA 0.348 4.472 4.120 0.007 0.000 0.284 116 V C 0.024 175.714 176.094 -0.672 0.000 1.018 116 V CA -0.692 61.280 62.300 -0.547 0.000 0.841 116 V CB 1.219 32.861 31.823 -0.302 0.000 0.991 116 V HN 0.554 nan 8.190 nan 0.000 0.437 117 I N 4.646 124.926 120.570 -0.484 0.000 2.339 117 I HA 0.360 4.534 4.170 0.007 0.000 0.290 117 I C 0.008 176.011 176.117 -0.190 0.000 0.994 117 I CA -0.113 60.990 61.300 -0.328 0.000 1.191 117 I CB 1.364 39.241 38.000 -0.205 0.000 1.343 117 I HN 0.600 nan 8.210 nan 0.000 0.458 118 C N 7.376 126.580 119.300 -0.161 0.000 2.319 118 C HA 0.535 4.999 4.460 0.007 0.000 0.335 118 C C 1.218 176.163 174.990 -0.074 0.000 1.274 118 C CA -0.267 58.680 59.018 -0.119 0.000 1.806 118 C CB -0.199 27.454 27.740 -0.145 0.000 2.329 118 C HN 0.866 nan 8.230 nan 0.000 0.524 119 I N 3.050 123.593 120.570 -0.045 0.000 4.456 119 I HA 0.051 4.225 4.170 0.007 0.000 0.329 119 I C 1.068 177.182 176.117 -0.004 0.000 1.313 119 I CA 0.251 61.543 61.300 -0.012 0.000 1.205 119 I CB -0.016 37.987 38.000 0.005 0.000 1.179 119 I HN 0.614 nan 8.210 nan 0.000 0.419 120 T N 3.030 117.573 114.554 -0.017 0.000 2.933 120 T HA 0.002 4.356 4.350 0.007 0.000 0.306 120 T C 0.314 175.009 174.700 -0.008 0.000 1.045 120 T CA 0.434 62.528 62.100 -0.010 0.000 1.143 120 T CB 0.180 69.038 68.868 -0.018 0.000 1.003 120 T HN 0.121 nan 8.240 nan 0.000 0.540 121 N N 3.094 121.798 118.700 0.006 0.000 2.492 121 N HA 0.369 5.114 4.740 0.007 0.000 0.289 121 N C -2.497 173.015 175.510 0.004 0.000 1.133 121 N CA -1.625 51.432 53.050 0.013 0.000 0.961 121 N CB 1.246 39.751 38.487 0.030 0.000 1.186 121 N HN 0.333 nan 8.380 nan 0.000 0.493 122 P HA 0.094 nan 4.420 nan 0.000 0.282 122 P C 0.948 178.239 177.300 -0.015 0.000 1.262 122 P CA -0.481 62.623 63.100 0.007 0.000 0.773 122 P CB 0.904 32.608 31.700 0.007 0.000 0.879 123 L N 3.062 124.277 121.223 -0.014 0.000 2.083 123 L HA -0.140 4.204 4.340 0.007 0.000 0.209 123 L C 1.390 178.211 176.870 -0.080 0.000 1.083 123 L CA 1.878 56.688 54.840 -0.050 0.000 0.752 123 L CB -1.312 40.721 42.059 -0.042 0.000 0.899 123 L HN 0.279 nan 8.230 nan 0.000 0.433 124 D N -0.528 119.837 120.400 -0.059 0.000 2.172 124 D HA -0.163 4.481 4.640 0.007 0.000 0.196 124 D C 1.183 177.446 176.300 -0.063 0.000 0.999 124 D CA 1.155 55.125 54.000 -0.050 0.000 0.856 124 D CB 0.114 40.898 40.800 -0.027 0.000 0.934 124 D HN 0.277 nan 8.370 nan 0.000 0.453 131 Q N 0.522 120.232 119.800 -0.150 0.000 2.079 131 Q HA -0.239 4.105 4.340 0.007 0.000 0.200 131 Q C 1.934 177.853 176.000 -0.135 0.000 0.974 131 Q CA 2.266 58.014 55.803 -0.093 0.000 0.840 131 Q CB -0.023 28.725 28.738 0.018 0.000 0.898 131 Q HN 0.494 nan 8.270 nan 0.000 0.430 132 K N -0.554 119.696 120.400 -0.250 0.000 2.063 132 K HA -0.163 4.161 4.320 0.007 0.000 0.208 132 K C 1.529 177.840 176.600 -0.482 0.000 1.048 132 K CA 1.636 57.669 56.287 -0.422 0.000 0.928 132 K CB -0.081 32.012 32.500 -0.679 0.000 0.713 132 K HN 0.215 nan 8.250 nan 0.000 0.442 133 F N -0.072 119.830 119.950 -0.081 0.000 2.664 133 F HA 0.015 4.546 4.527 0.007 0.000 0.296 133 F C 2.443 178.160 175.800 -0.139 0.000 1.125 133 F CA 0.673 58.611 58.000 -0.103 0.000 1.444 133 F CB 0.027 38.964 39.000 -0.107 0.000 1.114 133 F HN 0.084 nan 8.300 nan 0.000 0.576 134 S N -1.066 114.624 115.700 -0.016 0.000 2.470 134 S HA 0.325 4.799 4.470 0.007 0.000 0.222 134 S C 1.971 176.521 174.600 -0.084 0.000 1.024 134 S CA 0.518 58.672 58.200 -0.077 0.000 0.931 134 S CB -0.145 63.004 63.200 -0.084 0.000 0.791 134 S HN 0.476 nan 8.310 nan 0.000 0.513 135 G N 1.370 110.127 108.800 -0.072 0.000 2.162 135 G HA2 -0.273 3.691 3.960 0.007 0.000 0.260 135 G HA3 -0.273 3.691 3.960 0.007 0.000 0.260 135 G C 0.260 175.138 174.900 -0.037 0.000 0.976 135 G CA 0.294 45.359 45.100 -0.058 0.000 0.655 135 G HN 1.622 nan 8.290 nan 0.000 0.533 136 V N -1.103 118.790 119.914 -0.036 0.000 2.843 136 V HA 0.651 4.775 4.120 0.007 0.000 0.305 136 V C -0.787 175.313 176.094 0.009 0.000 1.065 136 V CA -1.251 61.041 62.300 -0.014 0.000 1.116 136 V CB 0.872 32.681 31.823 -0.023 0.000 0.968 136 V HN 0.236 nan 8.190 nan 0.000 0.487 137 P HA 0.229 nan 4.420 nan 0.000 0.274 137 P C -0.009 177.319 177.300 0.047 0.000 1.256 137 P CA -0.159 62.959 63.100 0.030 0.000 0.795 137 P CB 0.704 32.423 31.700 0.033 0.000 1.038 138 D N 0.300 120.718 120.400 0.029 0.000 2.190 138 D HA -0.163 4.481 4.640 0.007 0.000 0.200 138 D C 1.455 177.790 176.300 0.058 0.000 0.992 138 D CA 1.366 55.376 54.000 0.016 0.000 0.854 138 D CB -0.567 40.204 40.800 -0.048 0.000 0.936 138 D HN 0.520 nan 8.370 nan 0.000 0.462 139 N N 0.273 119.019 118.700 0.077 0.000 2.461 139 N HA -0.097 4.647 4.740 0.007 0.000 0.188 139 N C 0.528 176.173 175.510 0.224 0.000 1.134 139 N CA 0.400 53.527 53.050 0.129 0.000 0.878 139 N CB 0.249 38.797 38.487 0.100 0.000 0.972 139 N HN 0.025 nan 8.380 nan 0.000 0.456 140 K N 0.353 120.865 120.400 0.188 0.000 2.506 140 K HA 0.330 4.654 4.320 0.007 0.000 0.204 140 K C -0.412 176.181 176.600 -0.010 0.000 1.045 140 K CA -0.259 56.166 56.287 0.230 0.000 1.074 140 K CB 1.063 33.661 32.500 0.163 0.000 0.842 140 K HN 0.233 nan 8.250 nan 0.000 0.514 141 I N -0.405 120.164 120.570 -0.001 0.000 2.686 141 I HA 0.430 4.604 4.170 0.007 0.000 0.295 141 I C -1.708 174.400 176.117 -0.014 0.000 1.114 141 I CA -1.025 60.207 61.300 -0.114 0.000 1.038 141 I CB 2.312 40.299 38.000 -0.022 0.000 1.238 141 I HN -0.215 nan 8.210 nan 0.000 0.420 142 V N 5.783 125.617 119.914 -0.133 0.000 3.077 142 V HA 0.867 4.991 4.120 0.007 0.000 0.299 142 V C -0.482 175.568 176.094 -0.074 0.000 1.276 142 V CA 0.171 62.461 62.300 -0.017 0.000 0.993 142 V CB 2.037 33.882 31.823 0.035 0.000 1.076 142 V HN 0.897 nan 8.190 nan 0.000 0.434 146 G N 0.470 109.284 108.800 0.024 0.000 2.440 146 G HA2 -0.052 3.912 3.960 0.007 0.000 0.218 146 G HA3 -0.052 3.912 3.960 0.007 0.000 0.218 146 G C 1.473 176.423 174.900 0.083 0.000 1.154 146 G CA 2.013 47.149 45.100 0.060 0.000 0.767 146 G HN 0.724 nan 8.290 nan 0.000 0.552 147 V N 0.662 120.619 119.914 0.072 0.000 2.332 147 V HA -0.169 3.955 4.120 0.007 0.000 0.248 147 V C 2.704 178.830 176.094 0.054 0.000 1.055 147 V CA 1.711 64.045 62.300 0.057 0.000 1.038 147 V CB -0.491 31.364 31.823 0.055 0.000 0.651 147 V HN 0.360 nan 8.190 nan 0.000 0.450 148 L N 0.330 121.602 121.223 0.082 0.000 2.017 148 L HA -0.179 4.165 4.340 0.007 0.000 0.208 148 L C 2.146 179.050 176.870 0.057 0.000 1.073 148 L CA 2.107 56.987 54.840 0.067 0.000 0.745 148 L CB -0.924 41.191 42.059 0.092 0.000 0.894 148 L HN 0.308 nan 8.230 nan 0.000 0.432 149 D N -1.049 119.423 120.400 0.120 0.000 2.117 149 D HA -0.177 4.467 4.640 0.007 0.000 0.197 149 D C 2.387 178.754 176.300 0.111 0.000 0.987 149 D CA 1.562 55.630 54.000 0.114 0.000 0.829 149 D CB -0.129 40.779 40.800 0.180 0.000 0.961 149 D HN 0.546 nan 8.370 nan 0.000 0.460 150 S N 0.673 116.431 115.700 0.098 0.000 2.383 150 S HA -0.070 4.404 4.470 0.007 0.000 0.227 150 S C 2.167 176.762 174.600 -0.008 0.000 1.026 150 S CA 1.338 59.577 58.200 0.065 0.000 0.981 150 S CB -0.104 63.093 63.200 -0.005 0.000 0.818 150 S HN 0.188 nan 8.310 nan 0.000 0.472 151 A N 2.468 125.267 122.820 -0.034 0.000 1.902 151 A HA -0.039 4.285 4.320 0.007 0.000 0.217 151 A C 2.437 179.922 177.584 -0.165 0.000 1.181 151 A CA 1.332 53.319 52.037 -0.084 0.000 0.623 151 A CB -0.660 18.304 19.000 -0.060 0.000 0.818 151 A HN 0.614 nan 8.150 nan 0.000 0.443 152 R N -1.903 118.480 120.500 -0.194 0.000 2.073 152 R HA -0.104 4.240 4.340 0.007 0.000 0.234 152 R C 2.030 177.980 176.300 -0.584 0.000 1.134 152 R CA 1.466 57.273 56.100 -0.489 0.000 0.952 152 R CB -0.626 29.477 30.300 -0.329 0.000 0.850 152 R HN 0.543 nan 8.270 nan 0.000 0.433 153 F N 2.203 121.971 119.950 -0.304 0.000 2.102 153 F HA -0.137 4.394 4.527 0.006 0.000 0.298 153 F C 2.190 177.917 175.800 -0.121 0.000 1.105 153 F CA 1.434 59.369 58.000 -0.109 0.000 1.239 153 F CB -0.365 38.615 39.000 -0.034 0.000 0.991 153 F HN -0.135 nan 8.300 nan 0.000 0.474 154 R N -0.920 119.573 120.500 -0.012 0.000 2.096 154 R HA -0.127 4.217 4.340 0.007 0.000 0.235 154 R C 2.139 178.390 176.300 -0.081 0.000 1.127 154 R CA 1.906 57.944 56.100 -0.102 0.000 0.968 154 R CB -0.874 29.343 30.300 -0.138 0.000 0.861 154 R HN 0.204 nan 8.270 nan 0.000 0.440 155 T N 0.783 115.228 114.554 -0.182 0.000 2.746 155 T HA -0.109 4.245 4.350 0.007 0.000 0.267 155 T C 1.330 176.015 174.700 -0.026 0.000 1.039 155 T CA 1.324 63.316 62.100 -0.180 0.000 1.142 155 T CB -0.186 68.465 68.868 -0.361 0.000 0.866 155 T HN 0.056 nan 8.240 nan 0.000 0.444 156 F N 1.103 121.099 119.950 0.075 0.000 2.146 156 F HA 0.156 4.687 4.527 0.006 0.000 0.298 156 F C 2.157 178.002 175.800 0.076 0.000 1.096 156 F CA 0.024 58.067 58.000 0.072 0.000 1.275 156 F CB -1.293 37.756 39.000 0.083 0.000 1.008 156 F HN 0.094 nan 8.300 nan 0.000 0.480 157 L N -0.204 121.176 121.223 0.261 0.000 2.042 157 L HA -0.225 4.119 4.340 0.007 0.000 0.210 157 L C 2.719 179.637 176.870 0.079 0.000 1.076 157 L CA 1.324 56.253 54.840 0.148 0.000 0.749 157 L CB -1.047 41.054 42.059 0.070 0.000 0.893 157 L HN 0.146 nan 8.230 nan 0.000 0.432 158 A N -0.242 122.607 122.820 0.049 0.000 1.902 158 A HA -0.240 4.084 4.320 0.007 0.000 0.217 158 A C 1.958 179.566 177.584 0.040 0.000 1.181 158 A CA 2.054 54.105 52.037 0.024 0.000 0.623 158 A CB -0.543 18.457 19.000 0.001 0.000 0.818 158 A HN 0.366 nan 8.150 nan 0.000 0.443 159 D N -0.762 119.678 120.400 0.067 0.000 2.117 159 D HA -0.132 4.512 4.640 0.007 0.000 0.197 159 D C 1.934 178.271 176.300 0.061 0.000 0.987 159 D CA 1.658 55.698 54.000 0.067 0.000 0.829 159 D CB -0.308 40.549 40.800 0.096 0.000 0.961 159 D HN 0.612 nan 8.370 nan 0.000 0.460 160 E N 0.540 120.786 120.200 0.077 0.000 2.077 160 E HA -0.083 4.271 4.350 0.007 0.000 0.193 160 E C 1.810 178.436 176.600 0.043 0.000 0.989 160 E CA 0.885 57.321 56.400 0.060 0.000 0.800 160 E CB -0.238 29.508 29.700 0.075 0.000 0.746 160 E HN 0.241 nan 8.360 nan 0.000 0.452 161 L N 0.362 121.609 121.223 0.041 0.000 2.607 161 L HA 0.186 4.531 4.340 0.007 0.000 0.228 161 L C 0.044 176.926 176.870 0.019 0.000 1.123 161 L CA -0.118 54.738 54.840 0.027 0.000 0.890 161 L CB -0.241 41.833 42.059 0.024 0.000 1.103 161 L HN 0.099 nan 8.230 nan 0.000 0.468 162 N N 0.984 119.696 118.700 0.020 0.000 2.671 162 N HA -0.169 4.576 4.740 0.007 0.000 0.261 162 N C -0.753 174.762 175.510 0.008 0.000 1.053 162 N CA 0.619 53.677 53.050 0.014 0.000 0.732 162 N CB -0.716 37.778 38.487 0.012 0.000 0.887 162 N HN 0.161 nan 8.380 nan 0.000 0.546 163 V N -0.356 119.561 119.914 0.006 0.000 3.147 163 V HA 0.474 4.599 4.120 0.007 0.000 0.306 163 V C -0.050 176.041 176.094 -0.006 0.000 1.209 163 V CA -0.602 61.698 62.300 -0.001 0.000 1.023 163 V CB 2.234 34.056 31.823 -0.002 0.000 1.059 163 V HN 0.384 nan 8.190 nan 0.000 0.435 164 S N 1.971 117.665 115.700 -0.010 0.000 2.560 164 S HA 0.111 4.585 4.470 0.007 0.000 0.284 164 S C 1.318 175.904 174.600 -0.023 0.000 1.327 164 S CA 0.209 58.400 58.200 -0.015 0.000 1.055 164 S CB 1.250 64.442 63.200 -0.014 0.000 0.868 164 S HN 1.725 nan 8.310 nan 0.000 0.506 165 V N 3.444 123.341 119.914 -0.028 0.000 2.720 165 V HA -0.149 3.975 4.120 0.007 0.000 0.256 165 V C 1.958 178.024 176.094 -0.046 0.000 1.082 165 V CA 1.764 64.039 62.300 -0.041 0.000 1.101 165 V CB -1.185 30.611 31.823 -0.045 0.000 0.693 165 V HN 0.924 nan 8.190 nan 0.000 0.479 166 Q N -0.167 119.613 119.800 -0.034 0.000 2.291 166 Q HA -0.136 4.208 4.340 0.007 0.000 0.205 166 Q C 1.958 177.939 176.000 -0.031 0.000 0.970 166 Q CA 1.440 57.225 55.803 -0.031 0.000 0.876 166 Q CB -0.081 28.645 28.738 -0.021 0.000 0.935 166 Q HN 0.626 nan 8.270 nan 0.000 0.455 167 Q N -0.688 119.094 119.800 -0.031 0.000 2.282 167 Q HA 0.113 4.457 4.340 0.007 0.000 0.206 167 Q C -0.838 175.136 176.000 -0.043 0.000 0.878 167 Q CA 0.087 55.873 55.803 -0.027 0.000 0.944 167 Q CB 1.394 30.121 28.738 -0.018 0.000 1.100 167 Q HN -0.004 nan 8.270 nan 0.000 0.509 168 V N 1.650 121.524 119.914 -0.065 0.000 2.347 168 V HA 0.383 4.507 4.120 0.007 0.000 0.280 168 V C -0.541 175.457 176.094 -0.160 0.000 1.021 168 V CA -0.694 61.544 62.300 -0.103 0.000 0.847 168 V CB 1.493 33.255 31.823 -0.101 0.000 0.990 168 V HN 0.087 nan 8.190 nan 0.000 0.444 169 Q N 3.180 122.859 119.800 -0.201 0.000 2.325 169 Q HA 0.778 5.122 4.340 0.007 0.000 0.270 169 Q C -0.440 175.236 176.000 -0.539 0.000 1.020 169 Q CA -0.098 55.489 55.803 -0.359 0.000 0.785 169 Q CB 2.253 30.837 28.738 -0.257 0.000 1.259 169 Q HN 0.936 nan 8.270 nan 0.000 0.452 170 A N 2.904 125.309 122.820 -0.692 0.000 2.319 170 A HA 0.712 5.036 4.320 0.007 0.000 0.310 170 A C -1.615 175.586 177.584 -0.638 0.000 1.152 170 A CA -0.468 51.155 52.037 -0.690 0.000 0.783 170 A CB 0.478 19.058 19.000 -0.700 0.000 1.184 170 A HN 0.650 nan 8.150 nan 0.000 0.474 171 Y N 1.454 121.700 120.300 -0.090 0.000 2.352 171 Y HA 0.569 5.124 4.550 0.007 0.000 0.339 171 Y C 0.524 176.472 175.900 0.080 0.000 0.992 171 Y CA -0.579 57.526 58.100 0.009 0.000 1.100 171 Y CB 2.135 40.597 38.460 0.005 0.000 1.192 171 Y HN 0.746 nan 8.280 nan 0.000 0.458 175 G N -1.711 107.046 108.800 -0.072 0.000 2.736 175 G HA2 0.562 4.526 3.960 0.007 0.000 0.229 175 G HA3 0.562 4.526 3.960 0.007 0.000 0.229 175 G C -0.600 174.228 174.900 -0.119 0.000 1.380 175 G CA -0.467 44.549 45.100 -0.140 0.000 1.040 175 G HN 0.566 nan 8.290 nan 0.000 0.568 176 H N -0.898 118.177 119.070 0.009 0.000 2.499 176 H HA 0.508 5.068 4.556 0.007 0.000 0.352 176 H C 1.252 176.582 175.328 0.003 0.000 1.237 176 H CA 0.309 56.361 56.048 0.008 0.000 1.343 176 H CB 0.826 30.594 29.762 0.010 0.000 1.578 176 H HN 1.030 nan 8.280 nan 0.000 0.577 177 G N 1.422 110.316 108.800 0.157 0.000 2.591 177 G HA2 -0.361 3.603 3.960 0.007 0.000 0.298 177 G HA3 -0.361 3.603 3.960 0.007 0.000 0.298 177 G C 0.746 175.673 174.900 0.044 0.000 1.195 177 G CA 0.690 45.832 45.100 0.071 0.000 0.989 177 G HN 0.604 nan 8.290 nan 0.000 0.551 178 D N 1.792 122.211 120.400 0.032 0.000 2.371 178 D HA 0.180 4.824 4.640 0.007 0.000 0.221 178 D C 1.886 178.198 176.300 0.019 0.000 0.986 178 D CA 1.584 55.596 54.000 0.019 0.000 0.899 178 D CB -0.243 40.564 40.800 0.012 0.000 0.902 178 D HN 0.791 nan 8.370 nan 0.000 0.530 182 P HA 0.406 nan 4.420 nan 0.000 0.282 182 P C -0.536 176.872 177.300 0.180 0.000 1.262 182 P CA -0.116 63.099 63.100 0.191 0.000 0.773 182 P CB 1.132 32.940 31.700 0.180 0.000 0.879 183 L N 3.526 124.874 121.223 0.209 0.000 2.397 183 L HA 0.171 4.515 4.340 0.007 0.000 0.263 183 L C 1.768 178.735 176.870 0.163 0.000 1.136 183 L CA -0.196 54.740 54.840 0.161 0.000 1.019 183 L CB -0.023 42.131 42.059 0.158 0.000 1.352 183 L HN 0.436 nan 8.230 nan 0.000 0.420 184 T N -2.697 111.944 114.554 0.145 0.000 3.023 184 T HA 0.019 4.373 4.350 0.007 0.000 0.266 184 T C 1.139 175.896 174.700 0.095 0.000 1.093 184 T CA 0.801 62.986 62.100 0.141 0.000 1.129 184 T CB -0.047 68.909 68.868 0.147 0.000 0.899 184 T HN 0.440 nan 8.240 nan 0.000 0.491 188 N N -0.908 117.789 118.700 -0.005 0.000 2.710 188 N HA 0.647 5.391 4.740 0.007 0.000 0.257 188 N C -1.977 173.513 175.510 -0.034 0.000 1.327 188 N CA -0.922 52.128 53.050 -0.000 0.000 0.861 188 N CB 1.171 39.684 38.487 0.043 0.000 1.532 188 N HN 0.316 nan 8.380 nan 0.000 0.499 189 V N 0.974 120.875 119.914 -0.021 0.000 2.334 189 V HA 0.730 4.854 4.120 0.007 0.000 0.281 189 V C 0.597 176.686 176.094 -0.007 0.000 1.016 189 V CA -0.121 62.166 62.300 -0.022 0.000 0.832 189 V CB 0.176 31.988 31.823 -0.018 0.000 0.999 189 V HN 1.258 nan 8.190 nan 0.000 0.439 190 A N 4.288 127.104 122.820 -0.007 0.000 2.687 190 A HA 0.015 4.339 4.320 0.007 0.000 0.299 190 A C 1.776 179.364 177.584 0.006 0.000 1.497 190 A CA 1.301 53.337 52.037 -0.000 0.000 0.751 190 A CB -1.549 17.450 19.000 -0.001 0.000 1.048 190 A HN 2.561 nan 8.150 nan 0.000 0.464 191 G N -3.546 105.261 108.800 0.012 0.000 2.212 191 G HA2 -0.070 3.894 3.960 0.007 0.000 0.266 191 G HA3 -0.070 3.894 3.960 0.007 0.000 0.266 191 G C 0.411 175.320 174.900 0.015 0.000 0.978 191 G CA 0.568 45.678 45.100 0.017 0.000 0.632 191 G HN 1.922 nan 8.290 nan 0.000 0.537 192 V N 2.328 122.249 119.914 0.011 0.000 2.406 192 V HA 0.588 4.712 4.120 0.007 0.000 0.272 192 V C 1.139 177.241 176.094 0.014 0.000 1.043 192 V CA -0.109 62.198 62.300 0.012 0.000 0.915 192 V CB 1.265 33.094 31.823 0.010 0.000 0.988 192 V HN 0.950 nan 8.190 nan 0.000 0.466 193 S N 5.606 121.318 115.700 0.019 0.000 2.579 193 S HA 0.258 4.732 4.470 0.007 0.000 0.275 193 S C 1.178 175.792 174.600 0.023 0.000 1.345 193 S CA -0.447 57.767 58.200 0.025 0.000 1.031 193 S CB 0.511 63.728 63.200 0.029 0.000 0.892 193 S HN 0.541 nan 8.310 nan 0.000 0.529 194 L N 1.563 122.801 121.223 0.025 0.000 2.043 194 L HA -0.175 4.169 4.340 0.007 0.000 0.212 194 L C 2.807 179.703 176.870 0.044 0.000 1.075 194 L CA 2.004 56.865 54.840 0.034 0.000 0.752 194 L CB -0.850 41.238 42.059 0.049 0.000 0.891 194 L HN 0.786 nan 8.230 nan 0.000 0.432 195 E N -0.363 119.864 120.200 0.045 0.000 2.106 195 E HA -0.274 4.080 4.350 0.007 0.000 0.192 195 E C 2.168 178.786 176.600 0.031 0.000 0.984 195 E CA 1.059 57.483 56.400 0.041 0.000 0.806 195 E CB -0.020 29.704 29.700 0.041 0.000 0.750 195 E HN 0.345 nan 8.360 nan 0.000 0.458 196 Q N 0.934 120.750 119.800 0.027 0.000 2.119 196 Q HA -0.113 4.231 4.340 0.007 0.000 0.201 196 Q C 1.936 177.949 176.000 0.021 0.000 0.972 196 Q CA 1.186 57.002 55.803 0.021 0.000 0.847 196 Q CB -0.115 28.634 28.738 0.018 0.000 0.903 196 Q HN 0.279 nan 8.270 nan 0.000 0.433 197 L N -0.863 120.374 121.223 0.023 0.000 2.083 197 L HA -0.180 4.164 4.340 0.007 0.000 0.209 197 L C 2.246 179.130 176.870 0.024 0.000 1.083 197 L CA 0.847 55.700 54.840 0.022 0.000 0.752 197 L CB -0.562 41.511 42.059 0.024 0.000 0.899 197 L HN 0.125 nan 8.230 nan 0.000 0.433 198 V N 0.426 120.357 119.914 0.028 0.000 2.233 198 V HA -0.352 3.772 4.120 0.007 0.000 0.247 198 V C 3.119 179.226 176.094 0.021 0.000 1.050 198 V CA 2.636 64.952 62.300 0.027 0.000 1.010 198 V CB -1.105 30.737 31.823 0.032 0.000 0.637 198 V HN 0.550 nan 8.190 nan 0.000 0.444 199 K N -0.207 120.205 120.400 0.021 0.000 2.173 199 K HA -0.277 4.047 4.320 0.007 0.000 0.207 199 K C 1.798 178.407 176.600 0.014 0.000 1.046 199 K CA 2.203 58.500 56.287 0.017 0.000 0.929 199 K CB -0.802 31.707 32.500 0.016 0.000 0.720 199 K HN 0.731 nan 8.250 nan 0.000 0.453 200 E N -1.754 118.455 120.200 0.015 0.000 2.489 200 E HA 0.236 4.590 4.350 0.007 0.000 0.193 200 E C 1.069 177.677 176.600 0.012 0.000 1.057 200 E CA 0.194 56.602 56.400 0.013 0.000 0.866 200 E CB 0.238 29.946 29.700 0.012 0.000 0.916 200 E HN 0.676 nan 8.360 nan 0.000 0.500 201 G N 1.932 110.741 108.800 0.014 0.000 2.143 201 G HA2 -0.348 3.616 3.960 0.007 0.000 0.248 201 G HA3 -0.348 3.616 3.960 0.007 0.000 0.248 201 G C 0.808 175.716 174.900 0.014 0.000 0.991 201 G CA 0.643 45.751 45.100 0.013 0.000 0.689 201 G HN 0.248 nan 8.290 nan 0.000 0.522 202 K N -1.333 119.076 120.400 0.016 0.000 2.400 202 K HA 0.389 4.713 4.320 0.007 0.000 0.194 202 K C 0.361 176.973 176.600 0.020 0.000 1.033 202 K CA 0.437 56.734 56.287 0.016 0.000 1.021 202 K CB 0.482 32.991 32.500 0.015 0.000 0.808 202 K HN 0.362 nan 8.250 nan 0.000 0.505 203 L N 1.004 122.241 121.223 0.023 0.000 2.516 203 L HA 0.269 4.613 4.340 0.007 0.000 0.267 203 L C -1.508 175.378 176.870 0.027 0.000 0.957 203 L CA -0.564 54.293 54.840 0.029 0.000 0.860 203 L CB 1.741 43.823 42.059 0.038 0.000 1.265 203 L HN -0.244 nan 8.230 nan 0.000 0.403 204 K N 2.278 122.692 120.400 0.024 0.000 2.350 204 K HA 0.134 4.458 4.320 0.007 0.000 0.279 204 K C 0.676 177.290 176.600 0.024 0.000 1.027 204 K CA 0.029 56.328 56.287 0.020 0.000 0.969 204 K CB 1.110 33.619 32.500 0.014 0.000 0.954 204 K HN 0.601 nan 8.250 nan 0.000 0.474 205 Q N 2.290 122.104 119.800 0.023 0.000 2.170 205 Q HA -0.244 4.100 4.340 0.007 0.000 0.203 205 Q C 1.652 177.665 176.000 0.022 0.000 0.976 205 Q CA 1.700 57.519 55.803 0.026 0.000 0.858 205 Q CB 0.024 28.775 28.738 0.022 0.000 0.907 205 Q HN 0.631 nan 8.270 nan 0.000 0.433 206 E N 0.058 120.266 120.200 0.014 0.000 2.077 206 E HA -0.203 4.151 4.350 0.007 0.000 0.193 206 E C 1.837 178.440 176.600 0.005 0.000 0.989 206 E CA 0.968 57.372 56.400 0.006 0.000 0.800 206 E CB 0.004 29.705 29.700 0.001 0.000 0.746 206 E HN 0.332 nan 8.360 nan 0.000 0.452 207 R N 0.340 120.847 120.500 0.011 0.000 2.096 207 R HA -0.146 4.198 4.340 0.007 0.000 0.235 207 R C 2.518 178.836 176.300 0.029 0.000 1.127 207 R CA 0.898 57.006 56.100 0.013 0.000 0.968 207 R CB -0.768 29.545 30.300 0.021 0.000 0.861 207 R HN 0.233 nan 8.270 nan 0.000 0.440 208 L N 1.686 122.937 121.223 0.047 0.000 2.056 208 L HA -0.133 4.211 4.340 0.007 0.000 0.207 208 L C 1.390 178.293 176.870 0.055 0.000 1.078 208 L CA 1.930 56.817 54.840 0.078 0.000 0.749 208 L CB -0.550 41.561 42.059 0.086 0.000 0.901 208 L HN 0.010 nan 8.230 nan 0.000 0.433 209 D N 0.159 120.575 120.400 0.026 0.000 2.117 209 D HA -0.142 4.502 4.640 0.007 0.000 0.197 209 D C 2.216 178.499 176.300 -0.027 0.000 0.987 209 D CA 1.556 55.557 54.000 0.002 0.000 0.829 209 D CB -0.274 40.527 40.800 0.000 0.000 0.961 209 D HN 0.497 nan 8.370 nan 0.000 0.460 210 A N 0.864 123.666 122.820 -0.031 0.000 1.908 210 A HA -0.155 4.169 4.320 0.007 0.000 0.218 210 A C 2.385 179.911 177.584 -0.096 0.000 1.181 210 A CA 0.967 52.966 52.037 -0.063 0.000 0.627 210 A CB -0.744 18.218 19.000 -0.063 0.000 0.818 210 A HN 0.191 nan 8.150 nan 0.000 0.445 211 I N -0.744 119.792 120.570 -0.057 0.000 2.252 211 I HA -0.194 3.980 4.170 0.007 0.000 0.245 211 I C 2.361 178.393 176.117 -0.141 0.000 1.102 211 I CA 0.896 62.169 61.300 -0.044 0.000 1.385 211 I CB -0.236 37.842 38.000 0.129 0.000 1.064 211 I HN 0.158 nan 8.210 nan 0.000 0.414 212 V N -0.007 119.792 119.914 -0.192 0.000 2.255 212 V HA -0.345 3.779 4.120 0.007 0.000 0.247 212 V C 2.622 178.593 176.094 -0.205 0.000 1.051 212 V CA 2.379 64.482 62.300 -0.328 0.000 1.018 212 V CB -0.636 31.085 31.823 -0.170 0.000 0.641 212 V HN 0.496 nan 8.190 nan 0.000 0.445 213 S N -0.455 115.169 115.700 -0.126 0.000 2.356 213 S HA -0.274 4.200 4.470 0.007 0.000 0.223 213 S C 2.242 176.783 174.600 -0.098 0.000 1.032 213 S CA 2.013 60.157 58.200 -0.093 0.000 1.005 213 S CB -0.399 62.757 63.200 -0.074 0.000 0.867 213 S HN 0.545 nan 8.310 nan 0.000 0.449 214 R N -0.157 120.260 120.500 -0.139 0.000 2.096 214 R HA -0.080 4.264 4.340 0.007 0.000 0.235 214 R C 2.093 178.396 176.300 0.006 0.000 1.127 214 R CA 1.904 57.898 56.100 -0.176 0.000 0.968 214 R CB -0.766 29.258 30.300 -0.460 0.000 0.861 214 R HN 0.454 nan 8.270 nan 0.000 0.440 215 T N 0.542 115.133 114.554 0.061 0.000 2.746 215 T HA -0.088 4.266 4.350 0.007 0.000 0.267 215 T C 1.751 176.460 174.700 0.015 0.000 1.039 215 T CA 1.299 63.461 62.100 0.103 0.000 1.142 215 T CB -0.163 68.606 68.868 -0.165 0.000 0.866 215 T HN 0.365 nan 8.240 nan 0.000 0.444 216 R N 1.024 121.502 120.500 -0.038 0.000 2.103 216 R HA -0.012 4.332 4.340 0.007 0.000 0.242 216 R C 2.157 178.454 176.300 -0.006 0.000 1.142 216 R CA 1.396 57.487 56.100 -0.015 0.000 0.960 216 R CB -0.264 30.021 30.300 -0.025 0.000 0.858 216 R HN 0.173 nan 8.270 nan 0.000 0.439 217 S N -0.407 115.287 115.700 -0.011 0.000 2.614 217 S HA 0.108 4.582 4.470 0.007 0.000 0.230 217 S C 1.293 175.891 174.600 -0.003 0.000 0.952 217 S CA 0.076 58.267 58.200 -0.014 0.000 0.949 217 S CB 1.043 64.227 63.200 -0.026 0.000 0.786 217 S HN 0.535 nan 8.310 nan 0.000 0.478 218 G N 1.658 110.470 108.800 0.021 0.000 2.408 218 G HA2 -0.062 3.902 3.960 0.007 0.000 0.217 218 G HA3 -0.062 3.902 3.960 0.007 0.000 0.217 218 G C 1.399 176.309 174.900 0.015 0.000 1.150 218 G CA 0.748 45.891 45.100 0.071 0.000 0.776 218 G HN 0.540 nan 8.290 nan 0.000 0.542 219 G N 0.913 109.682 108.800 -0.053 0.000 2.421 219 G HA2 0.035 3.999 3.960 0.007 0.000 0.216 219 G HA3 0.035 3.999 3.960 0.007 0.000 0.216 219 G C 1.794 176.678 174.900 -0.026 0.000 1.171 219 G CA 1.333 46.395 45.100 -0.063 0.000 0.775 219 G HN 0.556 nan 8.290 nan 0.000 0.543 220 G N 0.286 109.071 108.800 -0.025 0.000 2.432 220 G HA2 -0.153 3.811 3.960 0.007 0.000 0.219 220 G HA3 -0.153 3.811 3.960 0.007 0.000 0.219 220 G C 1.511 176.409 174.900 -0.004 0.000 1.135 220 G CA 1.180 46.273 45.100 -0.011 0.000 0.767 220 G HN 0.560 nan 8.290 nan 0.000 0.550 221 E N 0.094 120.294 120.200 0.000 0.000 2.051 221 E HA -0.112 4.242 4.350 0.007 0.000 0.192 221 E C 2.395 179.003 176.600 0.013 0.000 0.991 221 E CA 0.839 57.242 56.400 0.005 0.000 0.799 221 E CB -0.194 29.513 29.700 0.012 0.000 0.748 221 E HN 0.515 nan 8.360 nan 0.000 0.449 222 I N 0.349 120.931 120.570 0.020 0.000 2.286 222 I HA -0.215 3.959 4.170 0.007 0.000 0.245 222 I C 2.399 178.529 176.117 0.021 0.000 1.104 222 I CA 0.435 61.748 61.300 0.022 0.000 1.397 222 I CB -0.086 37.926 38.000 0.020 0.000 1.072 222 I HN 0.057 nan 8.210 nan 0.000 0.417 223 V N 1.264 121.188 119.914 0.017 0.000 2.282 223 V HA -0.359 3.765 4.120 0.007 0.000 0.249 223 V C 2.748 178.852 176.094 0.017 0.000 1.057 223 V CA 2.224 64.535 62.300 0.019 0.000 1.032 223 V CB -1.061 30.770 31.823 0.013 0.000 0.645 223 V HN 0.522 nan 8.190 nan 0.000 0.447 224 A N -0.714 122.112 122.820 0.010 0.000 1.972 224 A HA -0.148 4.176 4.320 0.007 0.000 0.219 224 A C 2.214 179.805 177.584 0.011 0.000 1.169 224 A CA 1.769 53.811 52.037 0.008 0.000 0.635 224 A CB -0.463 18.538 19.000 0.002 0.000 0.810 224 A HN 0.525 nan 8.150 nan 0.000 0.446 225 L N -0.968 120.263 121.223 0.013 0.000 2.072 225 L HA -0.086 4.258 4.340 0.007 0.000 0.205 225 L C 2.474 179.357 176.870 0.023 0.000 1.079 225 L CA 0.861 55.711 54.840 0.016 0.000 0.752 225 L CB -0.427 41.642 42.059 0.017 0.000 0.906 225 L HN 0.353 nan 8.230 nan 0.000 0.436 226 L N -0.964 120.277 121.223 0.030 0.000 2.141 226 L HA -0.163 4.181 4.340 0.007 0.000 0.209 226 L C 1.666 178.558 176.870 0.037 0.000 1.094 226 L CA 0.486 55.352 54.840 0.042 0.000 0.763 226 L CB -0.137 41.957 42.059 0.059 0.000 0.908 226 L HN 0.262 nan 8.230 nan 0.000 0.437 227 K N -1.710 118.706 120.400 0.028 0.000 4.378 227 K HA -0.174 4.150 4.320 0.007 0.000 0.416 227 K C 0.439 177.053 176.600 0.023 0.000 0.469 227 K CA 1.952 58.252 56.287 0.022 0.000 1.807 227 K CB -1.796 30.715 32.500 0.020 0.000 0.965 227 K HN 0.303 nan 8.250 nan 0.000 0.530 228 T N 0.997 115.570 114.554 0.031 0.000 2.809 228 T HA 0.596 4.950 4.350 0.007 0.000 0.284 228 T C 0.292 175.018 174.700 0.043 0.000 0.992 228 T CA 0.279 62.397 62.100 0.030 0.000 0.957 228 T CB 1.751 70.635 68.868 0.026 0.000 0.942 228 T HN 0.742 nan 8.240 nan 0.000 0.439 229 G N 3.111 111.932 108.800 0.035 0.000 2.681 229 G HA2 0.042 4.006 3.960 0.007 0.000 0.220 229 G HA3 0.042 4.006 3.960 0.007 0.000 0.220 229 G C -0.191 174.746 174.900 0.062 0.000 1.353 229 G CA -0.292 44.834 45.100 0.044 0.000 0.872 229 G HN 1.434 nan 8.290 nan 0.000 0.557 230 S N -1.050 114.701 115.700 0.086 0.000 2.811 230 S HA 0.944 5.419 4.470 0.007 0.000 0.311 230 S C 0.483 175.163 174.600 0.134 0.000 1.152 230 S CA 0.561 58.810 58.200 0.082 0.000 0.864 230 S CB 1.267 64.495 63.200 0.047 0.000 1.226 230 S HN 2.589 nan 8.310 nan 0.000 0.541 231 A N 0.411 123.271 122.820 0.067 0.000 2.561 231 A HA 0.439 4.763 4.320 0.007 0.000 0.234 231 A C 0.187 177.832 177.584 0.102 0.000 1.055 231 A CA 0.643 52.694 52.037 0.024 0.000 0.756 231 A CB -0.849 18.149 19.000 -0.003 0.000 0.986 231 A HN 1.709 nan 8.150 nan 0.000 0.505 232 Y N -1.619 118.648 120.300 -0.056 0.000 2.450 232 Y HA 0.234 4.787 4.550 0.005 0.000 0.279 232 Y C 1.270 177.097 175.900 -0.123 0.000 1.106 232 Y CA -0.142 57.885 58.100 -0.122 0.000 1.143 232 Y CB -0.293 38.044 38.460 -0.205 0.000 1.328 232 Y HN 0.440 nan 8.280 nan 0.000 0.553 233 Y N 1.931 122.095 120.300 -0.227 0.000 2.114 233 Y HA -0.048 4.506 4.550 0.006 0.000 0.284 233 Y C 2.821 178.702 175.900 -0.031 0.000 1.143 233 Y CA 2.285 60.324 58.100 -0.102 0.000 1.135 233 Y CB -0.747 37.599 38.460 -0.191 0.000 0.980 233 Y HN 0.319 nan 8.280 nan 0.000 0.499 234 A N -0.275 122.603 122.820 0.097 0.000 1.929 234 A HA -0.035 4.289 4.320 0.007 0.000 0.216 234 A C -0.192 177.422 177.584 0.050 0.000 1.176 234 A CA 1.100 53.168 52.037 0.052 0.000 0.628 234 A CB -1.748 17.256 19.000 0.007 0.000 0.816 234 A HN 0.274 nan 8.150 nan 0.000 0.444 235 P HA -0.160 nan 4.420 nan 0.000 0.215 235 P C 1.773 179.113 177.300 0.066 0.000 1.153 235 P CA 2.078 65.213 63.100 0.059 0.000 0.853 235 P CB -0.102 31.635 31.700 0.063 0.000 0.788 236 A N -0.036 122.832 122.820 0.080 0.000 1.902 236 A HA -0.122 4.202 4.320 0.007 0.000 0.217 236 A C 2.341 179.970 177.584 0.075 0.000 1.181 236 A CA 2.163 54.248 52.037 0.081 0.000 0.623 236 A CB -1.634 17.428 19.000 0.102 0.000 0.818 236 A HN 0.191 nan 8.150 nan 0.000 0.443 237 A N -0.163 122.704 122.820 0.079 0.000 1.933 237 A HA 0.138 4.462 4.320 0.007 0.000 0.218 237 A C 2.488 180.101 177.584 0.048 0.000 1.175 237 A CA 2.142 54.214 52.037 0.059 0.000 0.628 237 A CB -0.964 18.067 19.000 0.052 0.000 0.814 237 A HN 1.035 nan 8.150 nan 0.000 0.444 238 A N -0.469 122.381 122.820 0.049 0.000 1.877 238 A HA 0.135 4.459 4.320 0.007 0.000 0.216 238 A C 2.448 180.067 177.584 0.058 0.000 1.186 238 A CA 1.930 53.997 52.037 0.050 0.000 0.620 238 A CB -1.444 17.588 19.000 0.053 0.000 0.822 238 A HN 0.736 nan 8.150 nan 0.000 0.443 239 G N -0.122 108.712 108.800 0.058 0.000 2.418 239 G HA2 -0.154 3.810 3.960 0.007 0.000 0.217 239 G HA3 -0.154 3.810 3.960 0.007 0.000 0.217 239 G C 1.395 176.335 174.900 0.068 0.000 1.158 239 G CA 1.122 46.256 45.100 0.057 0.000 0.771 239 G HN 0.361 nan 8.290 nan 0.000 0.545 240 I N 0.879 121.486 120.570 0.062 0.000 2.315 240 I HA -0.043 4.131 4.170 0.007 0.000 0.248 240 I C 1.840 177.996 176.117 0.066 0.000 1.117 240 I CA 0.409 61.746 61.300 0.061 0.000 1.404 240 I CB -1.089 36.939 38.000 0.048 0.000 1.071 240 I HN 0.332 nan 8.210 nan 0.000 0.419 244 E N 0.496 120.769 120.200 0.122 0.000 2.107 244 E HA -0.103 4.251 4.350 0.007 0.000 0.191 244 E C 1.914 178.545 176.600 0.052 0.000 0.982 244 E CA 1.375 57.819 56.400 0.072 0.000 0.809 244 E CB -0.003 29.723 29.700 0.044 0.000 0.756 244 E HN 0.513 nan 8.360 nan 0.000 0.459 245 S N -0.528 115.210 115.700 0.064 0.000 2.382 245 S HA -0.165 4.309 4.470 0.007 0.000 0.228 245 S C 1.589 176.178 174.600 -0.019 0.000 1.027 245 S CA 1.051 59.266 58.200 0.026 0.000 0.991 245 S CB -0.417 62.810 63.200 0.046 0.000 0.823 245 S HN 0.470 nan 8.310 nan 0.000 0.469 246 F N 1.638 121.501 119.950 -0.145 0.000 2.084 246 F HA 0.067 4.598 4.527 0.006 0.000 0.296 246 F C 1.788 177.487 175.800 -0.168 0.000 1.111 246 F CA 1.479 59.305 58.000 -0.291 0.000 1.224 246 F CB -0.323 38.340 39.000 -0.562 0.000 0.991 246 F HN 0.168 nan 8.300 nan 0.000 0.471 247 L N -0.080 121.134 121.223 -0.015 0.000 2.156 247 L HA -0.099 4.245 4.340 0.007 0.000 0.208 247 L C 1.789 178.576 176.870 -0.138 0.000 1.095 247 L CA 1.233 56.037 54.840 -0.060 0.000 0.770 247 L CB -0.386 41.715 42.059 0.069 0.000 0.914 247 L HN 0.036 nan 8.230 nan 0.000 0.439 248 K N -0.691 119.648 120.400 -0.102 0.000 2.387 248 K HA 0.011 4.335 4.320 0.007 0.000 0.198 248 K C -0.116 176.412 176.600 -0.119 0.000 1.022 248 K CA 0.028 56.260 56.287 -0.091 0.000 1.128 248 K CB 0.254 32.726 32.500 -0.046 0.000 0.853 248 K HN -0.007 nan 8.250 nan 0.000 0.523 249 D N 1.509 121.796 120.400 -0.188 0.000 2.723 249 D HA -0.179 4.465 4.640 0.007 0.000 0.236 249 D C 0.271 176.506 176.300 -0.108 0.000 1.138 249 D CA 0.833 54.720 54.000 -0.188 0.000 0.676 249 D CB -0.694 39.998 40.800 -0.180 0.000 1.069 249 D HN 0.217 nan 8.370 nan 0.000 0.430 250 K N 0.331 120.684 120.400 -0.078 0.000 2.228 250 K HA -0.015 4.309 4.320 0.007 0.000 0.202 250 K C 0.910 177.492 176.600 -0.030 0.000 1.051 250 K CA 0.932 57.194 56.287 -0.042 0.000 0.960 250 K CB 0.073 32.561 32.500 -0.020 0.000 0.743 250 K HN 0.377 nan 8.250 nan 0.000 0.458 254 L N 7.070 128.356 121.223 0.105 0.000 2.445 254 L HA 0.589 4.933 4.340 0.007 0.000 0.262 254 L C -2.607 174.326 176.870 0.105 0.000 0.974 254 L CA -1.701 53.203 54.840 0.106 0.000 0.822 254 L CB 3.012 45.125 42.059 0.090 0.000 1.339 254 L HN 0.237 nan 8.230 nan 0.000 0.409 255 P HA 0.177 nan 4.420 nan 0.000 0.275 255 P C -1.070 176.269 177.300 0.066 0.000 1.276 255 P CA -0.157 62.995 63.100 0.086 0.000 0.782 255 P CB 0.556 32.312 31.700 0.094 0.000 0.851 256 C N 2.722 122.060 119.300 0.063 0.000 3.080 256 C HA 0.712 5.176 4.460 0.007 0.000 0.307 256 C C 0.492 175.515 174.990 0.056 0.000 1.311 256 C CA -0.752 58.302 59.018 0.060 0.000 1.533 256 C CB 1.871 29.665 27.740 0.089 0.000 1.970 256 C HN 0.577 nan 8.230 nan 0.000 0.467 257 A N 1.285 124.138 122.820 0.055 0.000 2.410 257 A HA 0.644 4.968 4.320 0.007 0.000 0.292 257 A C 0.147 177.859 177.584 0.213 0.000 1.232 257 A CA 0.285 52.382 52.037 0.100 0.000 0.893 257 A CB -0.403 18.626 19.000 0.048 0.000 1.131 257 A HN 1.418 nan 8.150 nan 0.000 0.530 258 A N 2.864 125.804 122.820 0.199 0.000 2.423 258 A HA 0.692 5.017 4.320 0.007 0.000 0.304 258 A C -0.060 177.452 177.584 -0.119 0.000 1.104 258 A CA -0.823 51.306 52.037 0.153 0.000 0.757 258 A CB 0.901 19.948 19.000 0.079 0.000 1.313 258 A HN 0.749 nan 8.150 nan 0.000 0.423 259 K N 1.357 121.427 120.400 -0.550 0.000 2.349 259 K HA 0.436 4.760 4.320 0.007 0.000 0.289 259 K C -1.050 175.352 176.600 -0.330 0.000 1.064 259 K CA -0.027 55.743 56.287 -0.862 0.000 0.947 259 K CB 0.225 32.084 32.500 -1.068 0.000 1.007 259 K HN 0.417 nan 8.250 nan 0.000 0.478 260 V N 5.537 125.319 119.914 -0.219 0.000 2.472 260 V HA 0.239 4.363 4.120 0.007 0.000 0.290 260 V C 0.097 176.147 176.094 -0.073 0.000 1.037 260 V CA -0.853 61.404 62.300 -0.072 0.000 0.908 260 V CB 1.556 33.392 31.823 0.021 0.000 0.985 260 V HN 0.726 nan 8.190 nan 0.000 0.454 261 K N 2.600 122.972 120.400 -0.047 0.000 2.154 261 K HA 0.598 4.922 4.320 0.007 0.000 0.264 261 K C 0.225 176.811 176.600 -0.024 0.000 1.008 261 K CA -0.264 55.995 56.287 -0.046 0.000 0.937 261 K CB 1.439 33.913 32.500 -0.044 0.000 1.002 261 K HN 0.803 nan 8.250 nan 0.000 0.469 262 A N 1.220 124.026 122.820 -0.025 0.000 2.540 262 A HA 0.424 4.748 4.320 0.007 0.000 0.239 262 A C 0.762 178.338 177.584 -0.014 0.000 1.061 262 A CA 1.084 53.114 52.037 -0.013 0.000 0.758 262 A CB -0.550 18.442 19.000 -0.014 0.000 0.991 262 A HN 0.857 nan 8.150 nan 0.000 0.502 266 G N 0.755 109.601 108.800 0.077 0.000 2.233 266 G HA2 -0.328 3.636 3.960 0.007 0.000 0.270 266 G HA3 -0.328 3.636 3.960 0.007 0.000 0.270 266 G C -0.074 174.855 174.900 0.049 0.000 1.011 266 G CA 0.254 45.383 45.100 0.049 0.000 0.762 266 G HN 0.208 nan 8.290 nan 0.000 0.511 267 L N 0.354 121.612 121.223 0.059 0.000 2.439 267 L HA 0.360 4.704 4.340 0.007 0.000 0.269 267 L C 1.282 178.164 176.870 0.020 0.000 1.179 267 L CA 0.263 55.129 54.840 0.042 0.000 0.828 267 L CB 0.869 42.956 42.059 0.048 0.000 1.106 267 L HN 0.121 nan 8.230 nan 0.000 0.467 268 D N 0.787 121.196 120.400 0.014 0.000 2.346 268 D HA 0.034 4.678 4.640 0.007 0.000 0.206 268 D C 0.227 176.527 176.300 0.001 0.000 1.001 268 D CA 0.501 54.505 54.000 0.006 0.000 0.871 268 D CB 0.556 41.360 40.800 0.006 0.000 0.943 268 D HN 0.728 nan 8.370 nan 0.000 0.518 269 E N -0.159 120.041 120.200 0.000 0.000 2.445 269 E HA 0.306 4.660 4.350 0.007 0.000 0.279 269 E C -1.480 175.112 176.600 -0.014 0.000 1.018 269 E CA -0.906 55.490 56.400 -0.007 0.000 0.816 269 E CB 0.976 30.674 29.700 -0.003 0.000 1.356 269 E HN -0.370 nan 8.360 nan 0.000 0.462 270 D N 0.926 121.309 120.400 -0.029 0.000 2.425 270 D HA 0.327 4.971 4.640 0.007 0.000 0.247 270 D C -0.503 175.765 176.300 -0.052 0.000 1.147 270 D CA 0.491 54.457 54.000 -0.057 0.000 0.879 270 D CB 0.512 41.267 40.800 -0.076 0.000 1.179 270 D HN 0.301 nan 8.370 nan 0.000 0.456 271 L N 1.605 122.782 121.223 -0.076 0.000 2.466 271 L HA 0.356 4.700 4.340 0.007 0.000 0.258 271 L C -0.686 176.123 176.870 -0.102 0.000 0.973 271 L CA -1.022 53.801 54.840 -0.028 0.000 0.826 271 L CB 1.679 43.748 42.059 0.018 0.000 1.372 271 L HN 0.216 nan 8.230 nan 0.000 0.409 272 F N 2.215 122.154 119.950 -0.018 0.000 2.506 272 F HA 0.367 4.898 4.527 0.007 0.000 0.371 272 F C 0.225 176.008 175.800 -0.028 0.000 1.078 272 F CA 0.033 58.019 58.000 -0.022 0.000 1.195 272 F CB 0.934 39.915 39.000 -0.032 0.000 1.099 272 F HN -0.044 nan 8.300 nan 0.000 0.548 273 V N 2.171 122.146 119.914 0.102 0.000 2.841 273 V HA 0.518 4.642 4.120 0.007 0.000 0.310 273 V C 0.203 176.303 176.094 0.011 0.000 1.090 273 V CA -1.361 60.958 62.300 0.030 0.000 0.930 273 V CB 1.872 33.680 31.823 -0.026 0.000 1.014 273 V HN 0.834 nan 8.190 nan 0.000 0.425 274 G N 2.421 111.207 108.800 -0.024 0.000 2.367 274 G HA2 0.494 4.458 3.960 0.007 0.000 0.282 274 G HA3 0.494 4.458 3.960 0.007 0.000 0.282 274 G C -0.301 174.557 174.900 -0.071 0.000 1.140 274 G CA 0.418 45.496 45.100 -0.037 0.000 1.088 274 G HN 1.228 nan 8.290 nan 0.000 0.431 275 V N 0.458 120.351 119.914 -0.036 0.000 3.147 275 V HA 0.721 4.845 4.120 0.007 0.000 0.306 275 V C -2.844 173.277 176.094 0.045 0.000 1.209 275 V CA -3.052 59.218 62.300 -0.051 0.000 1.023 275 V CB 2.218 34.019 31.823 -0.037 0.000 1.059 275 V HN 0.388 nan 8.190 nan 0.000 0.435 276 P HA 0.287 nan 4.420 nan 0.000 0.261 276 P C -0.376 176.987 177.300 0.105 0.000 1.183 276 P CA 0.761 63.925 63.100 0.106 0.000 0.761 276 P CB 0.198 31.963 31.700 0.109 0.000 0.785 277 T N 2.563 117.175 114.554 0.098 0.000 2.881 277 T HA 0.230 4.584 4.350 0.007 0.000 0.290 277 T C -0.561 174.192 174.700 0.089 0.000 1.000 277 T CA -0.650 61.508 62.100 0.095 0.000 0.978 277 T CB 1.259 70.191 68.868 0.106 0.000 0.997 277 T HN 0.342 nan 8.240 nan 0.000 0.443 278 E N 3.307 123.552 120.200 0.075 0.000 2.259 278 E HA 0.349 4.703 4.350 0.007 0.000 0.281 278 E C -0.862 175.780 176.600 0.069 0.000 1.037 278 E CA -0.328 56.108 56.400 0.060 0.000 0.854 278 E CB 0.503 30.226 29.700 0.037 0.000 1.051 278 E HN 0.510 nan 8.360 nan 0.000 0.409 279 I N 4.385 124.992 120.570 0.060 0.000 2.382 279 I HA 0.205 4.380 4.170 0.007 0.000 0.286 279 I C -0.002 176.106 176.117 -0.016 0.000 1.002 279 I CA -0.319 61.010 61.300 0.049 0.000 1.135 279 I CB 1.491 39.548 38.000 0.095 0.000 1.288 279 I HN 0.482 nan 8.210 nan 0.000 0.448 280 S N 4.187 119.848 115.700 -0.065 0.000 2.806 280 S HA 0.677 5.151 4.470 0.007 0.000 0.306 280 S C 0.821 175.246 174.600 -0.293 0.000 1.167 280 S CA -0.141 57.975 58.200 -0.140 0.000 0.847 280 S CB 1.501 64.644 63.200 -0.095 0.000 1.216 280 S HN 0.575 nan 8.310 nan 0.000 0.532 281 A N 0.521 123.106 122.820 -0.392 0.000 2.125 281 A HA -0.002 4.322 4.320 0.007 0.000 0.219 281 A C 1.441 178.817 177.584 -0.346 0.000 1.156 281 A CA 1.590 53.259 52.037 -0.614 0.000 0.671 281 A CB -1.412 17.340 19.000 -0.413 0.000 0.794 281 A HN 0.828 nan 8.150 nan 0.000 0.459 282 N N -0.910 117.700 118.700 -0.150 0.000 2.370 282 N HA 0.370 5.114 4.740 0.007 0.000 0.198 282 N C 0.879 176.430 175.510 0.068 0.000 1.156 282 N CA 0.539 53.577 53.050 -0.019 0.000 0.839 282 N CB 0.312 38.788 38.487 -0.018 0.000 0.989 282 N HN 0.641 nan 8.380 nan 0.000 0.468 283 G N 0.100 108.956 108.800 0.094 0.000 2.512 283 G HA2 -0.259 3.705 3.960 0.007 0.000 0.240 283 G HA3 -0.259 3.705 3.960 0.007 0.000 0.240 283 G C -0.388 174.578 174.900 0.111 0.000 1.246 283 G CA -0.243 44.932 45.100 0.124 0.000 0.919 283 G HN 0.441 nan 8.290 nan 0.000 0.577 284 V N -1.905 118.139 119.914 0.217 0.000 2.769 284 V HA 0.969 5.093 4.120 0.007 0.000 0.312 284 V C 0.099 176.262 176.094 0.114 0.000 1.058 284 V CA -0.035 62.376 62.300 0.185 0.000 0.952 284 V CB 1.852 33.835 31.823 0.267 0.000 1.019 284 V HN 1.458 nan 8.190 nan 0.000 0.445 285 R N 3.531 124.082 120.500 0.086 0.000 2.518 285 R HA 0.526 4.870 4.340 0.007 0.000 0.287 285 R C -3.166 173.168 176.300 0.057 0.000 1.135 285 R CA -1.542 54.591 56.100 0.055 0.000 0.967 285 R CB 2.792 33.114 30.300 0.037 0.000 1.212 285 R HN 0.689 nan 8.270 nan 0.000 0.422 286 P HA 0.153 nan 4.420 nan 0.000 0.275 286 P C -0.535 176.807 177.300 0.069 0.000 1.227 286 P CA -0.230 62.916 63.100 0.075 0.000 0.781 286 P CB 0.723 32.470 31.700 0.078 0.000 0.906 287 I N 1.802 122.428 120.570 0.094 0.000 2.441 287 I HA 0.329 4.503 4.170 0.007 0.000 0.295 287 I C 0.715 176.884 176.117 0.086 0.000 0.994 287 I CA -0.849 60.487 61.300 0.059 0.000 1.144 287 I CB 1.248 39.279 38.000 0.051 0.000 1.314 287 I HN 0.436 nan 8.210 nan 0.000 0.445 288 E N 5.545 125.707 120.200 -0.063 0.000 2.167 288 E HA 0.481 4.835 4.350 0.007 0.000 0.284 288 E C -0.996 175.527 176.600 -0.130 0.000 1.016 288 E CA -0.542 55.681 56.400 -0.294 0.000 0.817 288 E CB 1.250 30.679 29.700 -0.453 0.000 1.080 288 E HN 0.483 nan 8.360 nan 0.000 0.397 289 V N 1.151 121.069 119.914 0.007 0.000 2.715 289 V HA 0.479 4.603 4.120 0.007 0.000 0.310 289 V C -0.190 175.929 176.094 0.042 0.000 1.054 289 V CA -1.005 61.307 62.300 0.020 0.000 0.928 289 V CB 1.707 33.556 31.823 0.043 0.000 1.007 289 V HN 0.687 nan 8.190 nan 0.000 0.437 290 E N 3.582 123.782 120.200 0.001 0.000 2.415 290 E HA 0.407 4.761 4.350 0.007 0.000 0.263 290 E C -0.291 176.341 176.600 0.052 0.000 0.995 290 E CA 0.180 56.589 56.400 0.015 0.000 0.915 290 E CB 0.957 30.653 29.700 -0.008 0.000 0.951 290 E HN 0.780 nan 8.360 nan 0.000 0.449 291 I N -1.142 119.475 120.570 0.079 0.000 2.892 291 I HA 0.461 4.635 4.170 0.007 0.000 0.306 291 I C 0.172 176.323 176.117 0.056 0.000 1.078 291 I CA -1.144 60.202 61.300 0.076 0.000 1.032 291 I CB 1.980 40.044 38.000 0.107 0.000 1.229 291 I HN 0.378 nan 8.210 nan 0.000 0.435 292 S N 1.493 117.221 115.700 0.046 0.000 2.608 292 S HA 0.134 4.609 4.470 0.007 0.000 0.261 292 S C 0.515 175.138 174.600 0.038 0.000 1.314 292 S CA -0.198 58.024 58.200 0.036 0.000 0.992 292 S CB 0.922 64.142 63.200 0.034 0.000 0.935 292 S HN 0.737 nan 8.310 nan 0.000 0.564 293 D N 0.879 121.297 120.400 0.030 0.000 2.104 293 D HA -0.141 4.503 4.640 0.007 0.000 0.194 293 D C 1.793 178.110 176.300 0.028 0.000 0.994 293 D CA 1.572 55.588 54.000 0.028 0.000 0.830 293 D CB -0.300 40.514 40.800 0.022 0.000 0.959 293 D HN 0.756 nan 8.370 nan 0.000 0.452 294 K N 0.996 121.413 120.400 0.027 0.000 2.032 294 K HA -0.188 4.136 4.320 0.007 0.000 0.209 294 K C 1.906 178.523 176.600 0.029 0.000 1.048 294 K CA 1.410 57.713 56.287 0.027 0.000 0.927 294 K CB 0.057 32.574 32.500 0.027 0.000 0.712 294 K HN 0.088 nan 8.250 nan 0.000 0.441 295 E N -0.179 120.042 120.200 0.035 0.000 2.110 295 E HA -0.214 4.140 4.350 0.007 0.000 0.193 295 E C 2.136 178.753 176.600 0.030 0.000 0.988 295 E CA 0.926 57.348 56.400 0.036 0.000 0.804 295 E CB -0.043 29.685 29.700 0.045 0.000 0.745 295 E HN 0.147 nan 8.360 nan 0.000 0.458 296 R N 1.642 122.165 120.500 0.037 0.000 2.092 296 R HA -0.122 4.222 4.340 0.007 0.000 0.231 296 R C 1.635 177.951 176.300 0.026 0.000 1.119 296 R CA 1.533 57.657 56.100 0.039 0.000 0.970 296 R CB -0.139 30.194 30.300 0.054 0.000 0.864 296 R HN 0.165 nan 8.270 nan 0.000 0.440 297 E N -0.070 120.144 120.200 0.024 0.000 2.077 297 E HA -0.223 4.132 4.350 0.007 0.000 0.193 297 E C 2.044 178.652 176.600 0.014 0.000 0.989 297 E CA 1.614 58.025 56.400 0.018 0.000 0.800 297 E CB -0.044 29.667 29.700 0.018 0.000 0.746 297 E HN 0.500 nan 8.360 nan 0.000 0.452 298 Q N 0.118 119.927 119.800 0.014 0.000 2.167 298 Q HA -0.132 4.212 4.340 0.007 0.000 0.202 298 Q C 2.213 178.213 176.000 0.001 0.000 0.970 298 Q CA 0.625 56.434 55.803 0.010 0.000 0.855 298 Q CB -0.062 28.685 28.738 0.015 0.000 0.911 298 Q HN 0.184 nan 8.270 nan 0.000 0.438 299 L N 0.965 122.185 121.223 -0.006 0.000 2.131 299 L HA -0.211 4.133 4.340 0.007 0.000 0.210 299 L C 2.276 179.136 176.870 -0.016 0.000 1.092 299 L CA 1.758 56.582 54.840 -0.027 0.000 0.759 299 L CB -0.398 41.631 42.059 -0.051 0.000 0.903 299 L HN 0.118 nan 8.230 nan 0.000 0.435 300 Q N -0.763 119.037 119.800 -0.001 0.000 2.124 300 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 300 Q C 2.126 178.128 176.000 0.003 0.000 0.977 300 Q CA 2.123 57.928 55.803 0.004 0.000 0.850 300 Q CB -0.504 28.240 28.738 0.011 0.000 0.901 300 Q HN 0.427 nan 8.270 nan 0.000 0.429 301 V N -0.120 119.795 119.914 0.002 0.000 2.252 301 V HA -0.305 3.819 4.120 0.007 0.000 0.249 301 V C 2.332 178.426 176.094 0.000 0.000 1.056 301 V CA 2.093 64.395 62.300 0.003 0.000 1.022 301 V CB -1.200 30.626 31.823 0.004 0.000 0.641 301 V HN 0.480 nan 8.190 nan 0.000 0.445 302 S N -0.539 115.157 115.700 -0.006 0.000 2.356 302 S HA -0.169 4.305 4.470 0.007 0.000 0.223 302 S C 1.921 176.518 174.600 -0.006 0.000 1.032 302 S CA 1.874 60.067 58.200 -0.011 0.000 1.005 302 S CB -0.427 62.758 63.200 -0.025 0.000 0.867 302 S HN 0.491 nan 8.310 nan 0.000 0.449 303 I N 2.051 122.617 120.570 -0.007 0.000 2.163 303 I HA -0.227 3.947 4.170 0.007 0.000 0.243 303 I C 2.271 178.392 176.117 0.007 0.000 1.085 303 I CA 1.315 62.616 61.300 0.002 0.000 1.347 303 I CB -0.516 37.486 38.000 0.003 0.000 1.044 303 I HN 0.322 nan 8.210 nan 0.000 0.408 304 N N 1.072 119.776 118.700 0.006 0.000 2.120 304 N HA -0.141 4.603 4.740 0.007 0.000 0.188 304 N C 1.891 177.405 175.510 0.008 0.000 1.024 304 N CA 1.659 54.713 53.050 0.008 0.000 0.852 304 N CB -0.499 37.992 38.487 0.007 0.000 1.003 304 N HN 0.380 nan 8.380 nan 0.000 0.424 305 A N 0.979 123.803 122.820 0.006 0.000 1.902 305 A HA -0.057 4.267 4.320 0.007 0.000 0.217 305 A C 2.328 179.916 177.584 0.008 0.000 1.181 305 A CA 0.931 52.972 52.037 0.007 0.000 0.623 305 A CB -0.651 18.352 19.000 0.006 0.000 0.818 305 A HN 0.213 nan 8.150 nan 0.000 0.443 306 I N -0.421 120.155 120.570 0.009 0.000 2.226 306 I HA -0.266 3.908 4.170 0.007 0.000 0.245 306 I C 2.437 178.566 176.117 0.019 0.000 1.100 306 I CA 1.550 62.859 61.300 0.015 0.000 1.374 306 I CB -0.237 37.778 38.000 0.025 0.000 1.057 306 I HN 0.248 nan 8.210 nan 0.000 0.413 307 K N 0.519 120.929 120.400 0.017 0.000 2.063 307 K HA -0.213 4.111 4.320 0.007 0.000 0.208 307 K C 1.739 178.347 176.600 0.013 0.000 1.048 307 K CA 1.751 58.047 56.287 0.016 0.000 0.928 307 K CB -0.269 32.239 32.500 0.013 0.000 0.713 307 K HN 0.285 nan 8.250 nan 0.000 0.442 308 D N 0.959 121.365 120.400 0.011 0.000 2.117 308 D HA -0.123 4.521 4.640 0.007 0.000 0.197 308 D C 1.970 178.275 176.300 0.009 0.000 0.987 308 D CA 0.978 54.983 54.000 0.009 0.000 0.829 308 D CB -0.186 40.619 40.800 0.008 0.000 0.961 308 D HN 0.115 nan 8.370 nan 0.000 0.460 309 L N 0.773 122.001 121.223 0.009 0.000 2.046 309 L HA -0.158 4.186 4.340 0.007 0.000 0.208 309 L C 2.050 178.925 176.870 0.008 0.000 1.077 309 L CA 0.790 55.635 54.840 0.007 0.000 0.747 309 L CB -0.379 41.682 42.059 0.004 0.000 0.896 309 L HN -0.028 nan 8.230 nan 0.000 0.432 310 N N 0.553 119.260 118.700 0.011 0.000 2.149 310 N HA -0.205 4.539 4.740 0.007 0.000 0.188 310 N C 2.057 177.573 175.510 0.010 0.000 1.019 310 N CA 1.976 55.033 53.050 0.012 0.000 0.857 310 N CB -0.381 38.118 38.487 0.020 0.000 0.997 310 N HN 0.368 nan 8.380 nan 0.000 0.426 311 K N 1.062 121.468 120.400 0.010 0.000 2.001 311 K HA 0.163 4.487 4.320 0.007 0.000 0.208 311 K C 2.242 178.848 176.600 0.011 0.000 1.048 311 K CA 1.487 57.780 56.287 0.010 0.000 0.932 311 K CB -1.266 31.239 32.500 0.009 0.000 0.715 311 K HN 0.275 nan 8.250 nan 0.000 0.437 312 A N 1.137 123.963 122.820 0.011 0.000 1.940 312 A HA 0.178 4.502 4.320 0.007 0.000 0.219 312 A C 2.776 180.369 177.584 0.015 0.000 1.176 312 A CA 2.338 54.382 52.037 0.012 0.000 0.631 312 A CB -0.889 18.117 19.000 0.010 0.000 0.814 312 A HN 0.943 nan 8.150 nan 0.000 0.446 313 A N -0.195 122.634 122.820 0.016 0.000 1.877 313 A HA 0.167 4.491 4.320 0.007 0.000 0.216 313 A C 2.526 180.127 177.584 0.028 0.000 1.186 313 A CA 2.107 54.158 52.037 0.024 0.000 0.620 313 A CB -1.056 17.955 19.000 0.017 0.000 0.822 313 A HN 1.081 nan 8.150 nan 0.000 0.443 314 A N -0.123 122.708 122.820 0.018 0.000 1.902 314 A HA -0.191 4.133 4.320 0.007 0.000 0.217 314 A C 1.903 179.500 177.584 0.021 0.000 1.181 314 A CA 1.746 53.793 52.037 0.017 0.000 0.623 314 A CB -0.582 18.424 19.000 0.009 0.000 0.818 314 A HN 0.638 nan 8.150 nan 0.000 0.443 315 E N -0.385 119.826 120.200 0.018 0.000 2.110 315 E HA -0.143 4.211 4.350 0.007 0.000 0.193 315 E C 1.846 178.457 176.600 0.020 0.000 0.988 315 E CA 1.185 57.595 56.400 0.016 0.000 0.804 315 E CB -0.282 29.426 29.700 0.013 0.000 0.745 315 E HN 0.713 nan 8.360 nan 0.000 0.458 316 I N 0.807 121.391 120.570 0.024 0.000 2.202 316 I HA -0.276 3.898 4.170 0.007 0.000 0.242 316 I C 2.260 178.398 176.117 0.035 0.000 1.091 316 I CA 0.993 62.309 61.300 0.027 0.000 1.368 316 I CB -0.159 37.858 38.000 0.028 0.000 1.058 316 I HN 0.105 nan 8.210 nan 0.000 0.410 317 L N 0.413 121.667 121.223 0.051 0.000 2.127 317 L HA -0.130 4.214 4.340 0.007 0.000 0.211 317 L C 1.474 178.373 176.870 0.047 0.000 1.089 317 L CA 0.482 55.364 54.840 0.069 0.000 0.757 317 L CB -0.530 41.587 42.059 0.095 0.000 0.899 317 L HN 0.252 nan 8.230 nan 0.000 0.434 318 A N 0.000 122.840 122.820 0.033 0.000 2.254 318 A HA 0.000 4.324 4.320 0.007 0.000 0.244 318 A CA 0.000 52.051 52.037 0.024 0.000 0.836 318 A CB 0.000 19.011 19.000 0.019 0.000 0.831 318 A HN 0.000 nan 8.150 nan 0.000 0.486