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 3n0w_1_A DATA FIRST_RESID 26 DATA SEQUENCE QVTLGVLTDX SSVYADSAGK GSVAAVQLAI EDVGGKALGQ PVKLVSADYQ DATA SEQUENCE XKTDVALSIA REWFDRDGVD AIFDVVNSGT ALAINNLVKD KKKLAFITAA DATA SEQUENCE AADQIGGTEc NGYGIGFLYN FTSIVKTVVQ AQLAKGYKTW FLXLPDAAYG DATA SEQUENCE DLXNAAIRRE LTAGGGQIVG SVRFPFETQD FSSYLLQAKA SGAQLIVSTS DATA SEQUENCE GGAANINIXK QAREFGLPSK TQKVGGXIDI LTDVKSAGLR VXQGQEYATS DATA SEQUENCE FYWNXDDRTR AFAKRFYAKX GKXPTNNQAG GYSAALQYLK AVNAIGSKDP DATA SEQUENCE QKVFAYLKTI KFDDAVTRHG TLRPGGRLVR DXYLVRAKKP EDQKGDWDYY DATA SEQUENCE DVVATIGPEQ AFGPLSESRc AXDK 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 26 Q HA 0.000 nan 4.340 nan 0.000 0.214 26 Q C 0.000 176.018 176.000 0.029 0.000 1.003 26 Q CA 0.000 55.811 55.803 0.013 0.000 1.022 26 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 27 V N 2.618 122.552 119.914 0.034 0.000 2.394 27 V HA 0.606 4.727 4.120 0.000 0.000 0.282 27 V C -0.507 175.621 176.094 0.056 0.000 1.031 27 V CA -0.128 62.217 62.300 0.075 0.000 0.881 27 V CB 1.668 33.547 31.823 0.093 0.000 0.982 27 V HN 0.808 nan 8.190 nan 0.000 0.451 28 T N 6.726 121.316 114.554 0.060 0.000 2.812 28 T HA 0.619 4.969 4.350 0.000 0.000 0.282 28 T C -0.452 174.252 174.700 0.007 0.000 0.990 28 T CA -0.363 61.735 62.100 -0.002 0.000 0.960 28 T CB 0.974 69.814 68.868 -0.047 0.000 0.948 28 T HN 0.332 nan 8.240 nan 0.000 0.438 29 L N 2.378 123.584 121.223 -0.029 0.000 2.325 29 L HA 0.775 5.115 4.340 0.000 0.000 0.278 29 L C 0.699 177.477 176.870 -0.154 0.000 1.023 29 L CA -0.991 53.858 54.840 0.014 0.000 0.811 29 L CB 1.557 43.615 42.059 -0.001 0.000 1.249 29 L HN 0.751 nan 8.230 nan 0.000 0.431 30 G N 1.962 110.688 108.800 -0.124 0.000 2.487 30 G HA2 0.533 4.493 3.960 0.000 0.000 0.314 30 G HA3 0.533 4.493 3.960 0.000 0.000 0.314 30 G C -0.896 174.045 174.900 0.068 0.000 1.267 30 G CA -0.296 44.523 45.100 -0.468 0.000 0.937 30 G HN 0.288 nan 8.290 nan 0.000 0.481 31 V N 3.827 123.815 119.914 0.124 0.000 2.318 31 V HA 0.271 4.391 4.120 0.000 0.000 0.271 31 V C -0.275 176.100 176.094 0.468 0.000 1.030 31 V CA -0.649 61.831 62.300 0.299 0.000 0.844 31 V CB 1.070 33.004 31.823 0.185 0.000 1.015 31 V HN 0.584 nan 8.190 nan 0.000 0.460 32 L N 5.953 127.457 121.223 0.468 0.000 2.283 32 L HA 0.736 5.076 4.340 0.000 0.000 0.281 32 L C 0.017 177.153 176.870 0.443 0.000 1.033 32 L CA 1.017 56.110 54.840 0.420 0.000 0.848 32 L CB 1.222 43.436 42.059 0.259 0.000 1.226 32 L HN 0.777 nan 8.230 nan 0.000 0.429 33 T N 1.857 116.621 114.554 0.350 0.000 2.647 33 T HA 0.429 4.779 4.350 0.000 0.000 0.295 33 T C -1.472 173.076 174.700 -0.254 0.000 1.126 33 T CA -0.450 61.728 62.100 0.130 0.000 1.040 33 T CB 1.513 70.460 68.868 0.132 0.000 1.472 33 T HN 0.596 nan 8.240 nan 0.000 0.500 37 S N 0.870 116.569 115.700 -0.001 0.000 3.206 37 S HA 0.642 5.112 4.470 0.000 0.000 0.261 37 S C 1.350 175.945 174.600 -0.009 0.000 1.020 37 S CA 0.288 58.489 58.200 0.002 0.000 1.078 37 S CB 0.954 64.160 63.200 0.011 0.000 1.301 37 S HN 1.011 nan 8.310 nan 0.000 0.677 38 V N 0.240 120.127 119.914 -0.045 0.000 3.041 38 V HA 0.203 4.323 4.120 0.000 0.000 0.260 38 V C 1.028 176.941 176.094 -0.302 0.000 1.105 38 V CA 1.313 63.509 62.300 -0.174 0.000 1.125 38 V CB -1.189 30.480 31.823 -0.256 0.000 0.730 38 V HN 0.762 nan 8.190 nan 0.000 0.479 39 Y N 0.567 120.881 120.300 0.022 0.000 2.457 39 Y HA 0.661 5.212 4.550 0.000 0.000 0.263 39 Y C 2.450 178.371 175.900 0.035 0.000 1.164 39 Y CA 0.203 58.325 58.100 0.036 0.000 1.274 39 Y CB -0.285 38.194 38.460 0.033 0.000 1.097 39 Y HN 0.269 nan 8.280 nan 0.000 0.523 40 A N 0.285 123.175 122.820 0.115 0.000 1.917 40 A HA -0.221 4.099 4.320 0.000 0.000 0.219 40 A C 1.941 179.585 177.584 0.100 0.000 1.182 40 A CA 2.308 54.396 52.037 0.085 0.000 0.633 40 A CB -0.452 18.575 19.000 0.044 0.000 0.819 40 A HN 0.345 nan 8.150 nan 0.000 0.448 41 D N -0.414 120.047 120.400 0.102 0.000 2.183 41 D HA -0.077 4.563 4.640 0.000 0.000 0.203 41 D C 2.196 178.593 176.300 0.161 0.000 0.969 41 D CA 1.628 55.703 54.000 0.124 0.000 0.842 41 D CB -0.111 40.767 40.800 0.130 0.000 0.957 41 D HN 0.625 nan 8.370 nan 0.000 0.484 42 S N -0.770 115.039 115.700 0.183 0.000 2.517 42 S HA 0.440 4.910 4.470 0.000 0.000 0.214 42 S C 1.055 175.774 174.600 0.198 0.000 0.991 42 S CA 0.210 58.534 58.200 0.206 0.000 0.906 42 S CB 0.952 64.300 63.200 0.247 0.000 0.789 42 S HN 0.208 nan 8.310 nan 0.000 0.513 43 A N 1.360 124.295 122.820 0.191 0.000 2.751 43 A HA 0.845 5.165 4.320 0.000 0.000 0.201 43 A C 1.328 178.998 177.584 0.143 0.000 1.619 43 A CA 0.191 52.325 52.037 0.162 0.000 1.607 43 A CB -0.789 18.296 19.000 0.142 0.000 1.580 43 A HN 1.477 nan 8.150 nan 0.000 0.499 44 G N -0.129 108.740 108.800 0.116 0.000 2.596 44 G HA2 -0.306 3.654 3.960 0.000 0.000 0.295 44 G HA3 -0.306 3.654 3.960 0.000 0.000 0.295 44 G C 0.784 175.732 174.900 0.081 0.000 1.240 44 G CA 0.676 45.828 45.100 0.086 0.000 0.985 44 G HN 0.654 nan 8.290 nan 0.000 0.555 45 K N 1.482 121.913 120.400 0.052 0.000 2.147 45 K HA -0.076 4.244 4.320 0.000 0.000 0.205 45 K C 2.776 179.385 176.600 0.016 0.000 1.049 45 K CA 1.812 58.112 56.287 0.022 0.000 0.936 45 K CB -1.012 31.481 32.500 -0.013 0.000 0.722 45 K HN 0.686 nan 8.250 nan 0.000 0.446 46 G N 1.060 109.899 108.800 0.065 0.000 2.440 46 G HA2 -0.241 3.719 3.960 0.000 0.000 0.218 46 G HA3 -0.241 3.719 3.960 0.000 0.000 0.218 46 G C 1.665 176.724 174.900 0.266 0.000 1.154 46 G CA 0.954 46.155 45.100 0.168 0.000 0.767 46 G HN 0.257 nan 8.290 nan 0.000 0.552 47 S N 0.011 115.830 115.700 0.198 0.000 2.399 47 S HA -0.087 4.383 4.470 0.000 0.000 0.231 47 S C 2.477 177.156 174.600 0.130 0.000 1.022 47 S CA 1.051 59.359 58.200 0.180 0.000 0.983 47 S CB -0.131 63.164 63.200 0.158 0.000 0.803 47 S HN 0.208 nan 8.310 nan 0.000 0.480 48 V N 2.064 122.032 119.914 0.090 0.000 2.307 48 V HA -0.180 3.940 4.120 0.000 0.000 0.245 48 V C 2.692 178.798 176.094 0.019 0.000 1.045 48 V CA 1.665 63.990 62.300 0.042 0.000 1.024 48 V CB -1.268 30.571 31.823 0.027 0.000 0.651 48 V HN 0.540 nan 8.190 nan 0.000 0.449 49 A N 0.111 122.931 122.820 0.000 0.000 1.902 49 A HA -0.132 4.188 4.320 0.000 0.000 0.217 49 A C 2.429 180.052 177.584 0.065 0.000 1.181 49 A CA 2.155 54.154 52.037 -0.063 0.000 0.623 49 A CB -0.791 18.033 19.000 -0.294 0.000 0.818 49 A HN 0.575 nan 8.150 nan 0.000 0.443 50 A N -0.582 122.379 122.820 0.235 0.000 1.902 50 A HA -0.010 4.310 4.320 0.000 0.000 0.217 50 A C 2.212 179.953 177.584 0.261 0.000 1.181 50 A CA 1.816 54.076 52.037 0.373 0.000 0.623 50 A CB -0.911 18.322 19.000 0.389 0.000 0.818 50 A HN 0.417 nan 8.150 nan 0.000 0.443 51 V N -0.083 119.877 119.914 0.077 0.000 2.427 51 V HA -0.312 3.808 4.120 0.000 0.000 0.248 51 V C 2.593 178.657 176.094 -0.049 0.000 1.051 51 V CA 2.157 64.402 62.300 -0.091 0.000 1.048 51 V CB -0.965 30.714 31.823 -0.240 0.000 0.666 51 V HN 0.632 nan 8.190 nan 0.000 0.456 52 Q N -0.308 119.488 119.800 -0.007 0.000 2.096 52 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 52 Q C 2.313 178.339 176.000 0.044 0.000 0.982 52 Q CA 1.721 57.521 55.803 -0.006 0.000 0.850 52 Q CB -0.305 28.420 28.738 -0.022 0.000 0.901 52 Q HN 0.554 nan 8.270 nan 0.000 0.422 53 L N -0.029 121.268 121.223 0.124 0.000 2.046 53 L HA -0.211 4.129 4.340 0.000 0.000 0.208 53 L C 2.511 179.573 176.870 0.318 0.000 1.077 53 L CA 0.991 55.963 54.840 0.220 0.000 0.747 53 L CB -0.645 41.584 42.059 0.282 0.000 0.896 53 L HN 0.237 nan 8.230 nan 0.000 0.432 54 A N 0.295 123.283 122.820 0.281 0.000 1.902 54 A HA -0.172 4.148 4.320 0.000 0.000 0.217 54 A C 2.212 179.768 177.584 -0.046 0.000 1.181 54 A CA 1.455 53.480 52.037 -0.019 0.000 0.623 54 A CB -0.632 18.170 19.000 -0.330 0.000 0.818 54 A HN 0.355 nan 8.150 nan 0.000 0.443 55 I N -0.444 120.100 120.570 -0.044 0.000 2.226 55 I HA -0.274 3.896 4.170 0.000 0.000 0.245 55 I C 2.466 178.577 176.117 -0.010 0.000 1.100 55 I CA 1.620 62.893 61.300 -0.045 0.000 1.374 55 I CB -0.434 37.535 38.000 -0.052 0.000 1.057 55 I HN 0.432 nan 8.210 nan 0.000 0.413 56 E N 0.648 120.862 120.200 0.023 0.000 2.110 56 E HA -0.235 4.115 4.350 0.000 0.000 0.193 56 E C 1.392 178.018 176.600 0.045 0.000 0.988 56 E CA 1.256 57.677 56.400 0.035 0.000 0.804 56 E CB -0.067 29.664 29.700 0.051 0.000 0.745 56 E HN 0.447 nan 8.360 nan 0.000 0.458 57 D N -0.056 120.386 120.400 0.070 0.000 2.371 57 D HA -0.086 4.555 4.640 0.000 0.000 0.221 57 D C 1.124 177.435 176.300 0.019 0.000 0.986 57 D CA 0.564 54.605 54.000 0.069 0.000 0.899 57 D CB 0.394 41.268 40.800 0.122 0.000 0.902 57 D HN 0.151 nan 8.370 nan 0.000 0.530 58 V N -3.445 116.464 119.914 -0.008 0.000 2.982 58 V HA 0.573 4.693 4.120 0.000 0.000 0.368 58 V C 1.200 177.284 176.094 -0.017 0.000 1.350 58 V CA -0.019 62.268 62.300 -0.023 0.000 1.251 58 V CB 0.033 31.826 31.823 -0.049 0.000 1.284 58 V HN 0.102 nan 8.190 nan 0.000 0.533 59 G N 0.206 109.004 108.800 -0.004 0.000 2.203 59 G HA2 -0.029 3.931 3.960 0.000 0.000 0.263 59 G HA3 -0.029 3.931 3.960 0.000 0.000 0.263 59 G C 1.366 176.260 174.900 -0.010 0.000 1.012 59 G CA 0.634 45.731 45.100 -0.005 0.000 0.749 59 G HN 2.232 nan 8.290 nan 0.000 0.512 60 G N -1.672 107.119 108.800 -0.014 0.000 2.184 60 G HA2 -0.279 3.681 3.960 0.000 0.000 0.264 60 G HA3 -0.279 3.681 3.960 0.000 0.000 0.264 60 G C 0.251 175.137 174.900 -0.023 0.000 0.975 60 G CA 1.421 46.511 45.100 -0.018 0.000 0.642 60 G HN 1.136 nan 8.290 nan 0.000 0.536 61 K N -0.218 120.166 120.400 -0.026 0.000 2.375 61 K HA 0.791 5.112 4.320 0.000 0.000 0.249 61 K C -0.447 176.131 176.600 -0.038 0.000 0.942 61 K CA -0.165 56.105 56.287 -0.028 0.000 0.806 61 K CB 2.427 34.913 32.500 -0.024 0.000 1.227 61 K HN 0.729 nan 8.250 nan 0.000 0.430 62 A N 2.184 124.982 122.820 -0.037 0.000 2.455 62 A HA 0.509 4.829 4.320 0.000 0.000 0.300 62 A C -0.024 177.534 177.584 -0.043 0.000 1.040 62 A CA -0.717 51.289 52.037 -0.052 0.000 0.697 62 A CB 0.509 19.475 19.000 -0.056 0.000 1.265 62 A HN 0.844 nan 8.150 nan 0.000 0.407 63 L N 1.093 122.283 121.223 -0.054 0.000 3.737 63 L HA -0.330 4.010 4.340 0.000 0.000 0.418 63 L C 1.400 178.252 176.870 -0.030 0.000 1.216 63 L CA 0.869 55.683 54.840 -0.043 0.000 0.915 63 L CB -1.782 40.255 42.059 -0.036 0.000 1.834 63 L HN 2.149 nan 8.230 nan 0.000 0.943 64 G N -1.566 107.216 108.800 -0.030 0.000 2.168 64 G HA2 -0.278 3.682 3.960 0.000 0.000 0.263 64 G HA3 -0.278 3.682 3.960 0.000 0.000 0.263 64 G C 0.263 175.152 174.900 -0.018 0.000 0.977 64 G CA 0.843 45.929 45.100 -0.023 0.000 0.659 64 G HN 0.480 nan 8.290 nan 0.000 0.533 65 Q N -0.417 119.372 119.800 -0.018 0.000 2.399 65 Q HA 0.485 4.825 4.340 0.000 0.000 0.276 65 Q C -2.701 173.290 176.000 -0.015 0.000 1.098 65 Q CA -2.048 53.747 55.803 -0.014 0.000 0.827 65 Q CB 1.950 30.682 28.738 -0.010 0.000 1.386 65 Q HN 0.093 nan 8.270 nan 0.000 0.443 66 P HA -0.027 nan 4.420 nan 0.000 0.266 66 P C -0.511 176.779 177.300 -0.016 0.000 1.193 66 P CA 0.064 63.154 63.100 -0.016 0.000 0.770 66 P CB 0.414 32.105 31.700 -0.015 0.000 0.836 67 V N 4.182 124.085 119.914 -0.019 0.000 2.530 67 V HA 0.128 4.248 4.120 0.000 0.000 0.282 67 V C 0.770 176.847 176.094 -0.027 0.000 1.048 67 V CA -0.014 62.276 62.300 -0.017 0.000 0.997 67 V CB 0.309 32.119 31.823 -0.022 0.000 0.987 67 V HN 0.434 nan 8.190 nan 0.000 0.477 68 K N 3.745 124.128 120.400 -0.028 0.000 2.143 68 K HA 0.630 4.950 4.320 0.000 0.000 0.272 68 K C -0.961 175.595 176.600 -0.074 0.000 1.001 68 K CA -0.636 55.623 56.287 -0.048 0.000 0.915 68 K CB 1.434 33.905 32.500 -0.048 0.000 1.047 68 K HN 0.420 nan 8.250 nan 0.000 0.458 69 L N 3.879 125.049 121.223 -0.088 0.000 2.409 69 L HA 0.447 4.787 4.340 0.000 0.000 0.272 69 L C -1.238 175.551 176.870 -0.135 0.000 0.980 69 L CA -0.722 54.050 54.840 -0.115 0.000 0.826 69 L CB 1.792 43.798 42.059 -0.088 0.000 1.268 69 L HN 0.441 nan 8.230 nan 0.000 0.407 70 V N 1.775 121.550 119.914 -0.231 0.000 2.864 70 V HA 1.038 5.158 4.120 0.000 0.000 0.314 70 V C -0.390 175.611 176.094 -0.155 0.000 1.073 70 V CA -0.088 62.075 62.300 -0.227 0.000 0.956 70 V CB 1.581 33.143 31.823 -0.434 0.000 1.023 70 V HN 0.974 nan 8.190 nan 0.000 0.435 71 S N 1.217 116.978 115.700 0.102 0.000 2.579 71 S HA 1.013 5.483 4.470 0.000 0.000 0.272 71 S C -0.570 174.292 174.600 0.437 0.000 1.141 71 S CA -0.246 58.132 58.200 0.297 0.000 0.843 71 S CB 1.793 65.091 63.200 0.164 0.000 1.122 71 S HN 2.515 nan 8.310 nan 0.000 0.468 72 A N 0.611 123.686 122.820 0.424 0.000 2.594 72 A HA 0.722 5.042 4.320 0.000 0.000 0.295 72 A C -2.002 175.664 177.584 0.137 0.000 1.071 72 A CA -0.580 51.591 52.037 0.223 0.000 0.685 72 A CB 1.707 20.752 19.000 0.074 0.000 1.285 72 A HN 0.799 nan 8.150 nan 0.000 0.405 73 D N 0.984 121.420 120.400 0.060 0.000 2.392 73 D HA 0.395 5.035 4.640 0.000 0.000 0.228 73 D C 0.212 176.513 176.300 0.001 0.000 1.074 73 D CA -0.192 53.802 54.000 -0.009 0.000 0.838 73 D CB 0.605 41.394 40.800 -0.018 0.000 1.067 73 D HN 0.485 nan 8.370 nan 0.000 0.511 74 Y N 2.302 122.579 120.300 -0.038 0.000 2.466 74 Y HA 0.272 4.822 4.550 0.000 0.000 0.272 74 Y C 0.625 176.513 175.900 -0.020 0.000 1.169 74 Y CA -0.629 57.436 58.100 -0.057 0.000 1.285 74 Y CB -0.430 37.978 38.460 -0.087 0.000 1.078 74 Y HN 0.269 nan 8.280 nan 0.000 0.523 78 T N 0.825 115.409 114.554 0.051 0.000 2.720 78 T HA -0.198 4.152 4.350 0.000 0.000 0.268 78 T C 1.488 176.137 174.700 -0.086 0.000 1.037 78 T CA 2.285 64.350 62.100 -0.057 0.000 1.144 78 T CB -0.217 68.627 68.868 -0.039 0.000 0.864 78 T HN 0.746 nan 8.240 nan 0.000 0.444 79 D N 1.476 121.851 120.400 -0.042 0.000 2.149 79 D HA -0.089 4.551 4.640 0.000 0.000 0.198 79 D C 2.031 178.289 176.300 -0.070 0.000 0.990 79 D CA 0.821 54.790 54.000 -0.052 0.000 0.839 79 D CB -1.007 39.775 40.800 -0.030 0.000 0.948 79 D HN 0.333 nan 8.370 nan 0.000 0.460 80 V N 1.254 121.142 119.914 -0.043 0.000 2.358 80 V HA -0.160 3.960 4.120 0.000 0.000 0.246 80 V C 2.855 178.872 176.094 -0.129 0.000 1.047 80 V CA 1.741 64.011 62.300 -0.049 0.000 1.035 80 V CB -1.004 30.832 31.823 0.022 0.000 0.658 80 V HN 0.397 nan 8.190 nan 0.000 0.452 81 A N -0.115 122.582 122.820 -0.205 0.000 1.902 81 A HA -0.147 4.173 4.320 0.000 0.000 0.217 81 A C 2.222 179.595 177.584 -0.352 0.000 1.181 81 A CA 1.756 53.529 52.037 -0.440 0.000 0.623 81 A CB -0.514 17.912 19.000 -0.957 0.000 0.818 81 A HN 0.507 nan 8.150 nan 0.000 0.443 82 L N 0.321 121.397 121.223 -0.245 0.000 2.056 82 L HA -0.177 4.163 4.340 0.000 0.000 0.207 82 L C 3.074 179.837 176.870 -0.179 0.000 1.078 82 L CA 1.585 56.316 54.840 -0.182 0.000 0.749 82 L CB -0.539 41.449 42.059 -0.118 0.000 0.901 82 L HN 0.623 nan 8.230 nan 0.000 0.433 83 S N 0.145 115.745 115.700 -0.168 0.000 2.368 83 S HA -0.158 4.312 4.470 0.000 0.000 0.224 83 S C 1.949 176.407 174.600 -0.236 0.000 1.029 83 S CA 0.906 59.014 58.200 -0.153 0.000 0.988 83 S CB -0.711 62.421 63.200 -0.114 0.000 0.838 83 S HN 0.319 nan 8.310 nan 0.000 0.462 84 I N 2.518 122.884 120.570 -0.341 0.000 2.127 84 I HA -0.191 3.979 4.170 0.000 0.000 0.241 84 I C 3.125 178.779 176.117 -0.770 0.000 1.075 84 I CA 1.367 62.312 61.300 -0.593 0.000 1.334 84 I CB -0.699 36.885 38.000 -0.695 0.000 1.040 84 I HN 0.448 nan 8.210 nan 0.000 0.405 85 A N 0.462 122.905 122.820 -0.628 0.000 1.933 85 A HA -0.195 4.125 4.320 0.000 0.000 0.218 85 A C 2.403 179.687 177.584 -0.501 0.000 1.175 85 A CA 1.380 53.055 52.037 -0.604 0.000 0.628 85 A CB -0.556 18.186 19.000 -0.430 0.000 0.814 85 A HN 0.294 nan 8.150 nan 0.000 0.444 86 R N -0.792 119.572 120.500 -0.226 0.000 2.080 86 R HA -0.181 4.159 4.340 0.000 0.000 0.236 86 R C 2.355 178.652 176.300 -0.005 0.000 1.137 86 R CA 1.793 57.874 56.100 -0.030 0.000 0.943 86 R CB -0.300 29.985 30.300 -0.025 0.000 0.846 86 R HN 0.791 nan 8.270 nan 0.000 0.431 87 E N -0.277 119.883 120.200 -0.067 0.000 2.072 87 E HA -0.204 4.146 4.350 0.000 0.000 0.191 87 E C 1.637 178.306 176.600 0.115 0.000 0.985 87 E CA 0.955 57.360 56.400 0.008 0.000 0.801 87 E CB -0.052 29.631 29.700 -0.029 0.000 0.750 87 E HN 0.286 nan 8.360 nan 0.000 0.452 88 W N 0.222 121.426 121.300 -0.161 0.000 2.302 88 W HA -0.230 4.430 4.660 0.000 0.000 0.320 88 W C 2.076 178.549 176.519 -0.077 0.000 1.241 88 W CA 1.074 58.309 57.345 -0.184 0.000 1.264 88 W CB -1.243 28.004 29.460 -0.355 0.000 1.154 88 W HN 0.234 nan 8.180 nan 0.000 0.483 89 F N 0.167 120.254 119.950 0.229 0.000 2.163 89 F HA -0.147 4.380 4.527 0.000 0.000 0.297 89 F C 2.161 178.005 175.800 0.073 0.000 1.094 89 F CA 1.412 59.479 58.000 0.112 0.000 1.290 89 F CB -1.277 37.763 39.000 0.067 0.000 1.017 89 F HN -0.172 nan 8.300 nan 0.000 0.483 90 D N -0.814 119.733 120.400 0.244 0.000 2.183 90 D HA -0.050 4.590 4.640 0.000 0.000 0.205 90 D C 2.346 178.711 176.300 0.108 0.000 0.962 90 D CA 0.810 54.896 54.000 0.144 0.000 0.849 90 D CB -0.113 40.749 40.800 0.104 0.000 0.978 90 D HN 0.210 nan 8.370 nan 0.000 0.488 91 R N 0.295 120.862 120.500 0.112 0.000 2.191 91 R HA 0.005 4.345 4.340 0.000 0.000 0.196 91 R C 0.442 176.793 176.300 0.086 0.000 0.991 91 R CA 0.478 56.630 56.100 0.087 0.000 1.075 91 R CB 0.409 30.756 30.300 0.079 0.000 1.040 91 R HN -0.153 nan 8.270 nan 0.000 0.526 92 D N -0.312 120.153 120.400 0.107 0.000 2.333 92 D HA 0.154 4.794 4.640 0.000 0.000 0.208 92 D C 0.769 177.091 176.300 0.037 0.000 0.984 92 D CA 1.174 55.212 54.000 0.063 0.000 0.873 92 D CB 0.646 41.473 40.800 0.044 0.000 0.935 92 D HN 0.528 nan 8.370 nan 0.000 0.521 93 G N 0.335 109.181 108.800 0.077 0.000 2.147 93 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 93 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 93 G C 0.305 175.258 174.900 0.089 0.000 1.005 93 G CA 0.140 45.288 45.100 0.079 0.000 0.713 93 G HN 0.280 nan 8.290 nan 0.000 0.515 94 V N 0.947 120.924 119.914 0.105 0.000 2.540 94 V HA 0.139 4.259 4.120 0.000 0.000 0.297 94 V C 1.252 177.505 176.094 0.265 0.000 1.024 94 V CA 0.933 63.287 62.300 0.090 0.000 1.105 94 V CB 1.150 32.935 31.823 -0.063 0.000 0.938 94 V HN 0.397 nan 8.190 nan 0.000 0.482 95 D N 3.070 123.574 120.400 0.174 0.000 2.323 95 D HA 0.267 4.907 4.640 0.000 0.000 0.218 95 D C 0.564 176.925 176.300 0.102 0.000 0.973 95 D CA 0.946 55.041 54.000 0.160 0.000 0.890 95 D CB 0.921 41.841 40.800 0.200 0.000 1.011 95 D HN 0.634 nan 8.370 nan 0.000 0.499 96 A N 0.641 123.486 122.820 0.040 0.000 2.486 96 A HA 0.621 4.941 4.320 0.000 0.000 0.300 96 A C -0.933 176.590 177.584 -0.103 0.000 1.048 96 A CA -0.551 51.388 52.037 -0.165 0.000 0.696 96 A CB 1.636 20.212 19.000 -0.707 0.000 1.278 96 A HN -0.012 nan 8.150 nan 0.000 0.405 97 I N 1.205 121.655 120.570 -0.200 0.000 2.525 97 I HA 0.607 4.777 4.170 0.000 0.000 0.301 97 I C -1.073 174.737 176.117 -0.513 0.000 0.992 97 I CA -0.425 60.814 61.300 -0.100 0.000 1.162 97 I CB 1.667 39.741 38.000 0.123 0.000 1.332 97 I HN 0.610 nan 8.210 nan 0.000 0.458 98 F N 2.429 122.455 119.950 0.128 0.000 2.603 98 F HA 0.422 4.949 4.527 0.000 0.000 0.317 98 F C 0.434 176.313 175.800 0.131 0.000 1.066 98 F CA -0.266 57.801 58.000 0.112 0.000 0.941 98 F CB 1.502 40.516 39.000 0.023 0.000 1.291 98 F HN 0.643 nan 8.300 nan 0.000 0.472 99 D N -0.451 120.121 120.400 0.287 0.000 5.008 99 D HA -0.207 4.433 4.640 0.000 0.000 0.133 99 D C -1.034 175.356 176.300 0.150 0.000 0.637 99 D CA 1.622 55.747 54.000 0.208 0.000 1.064 99 D CB -0.521 40.410 40.800 0.219 0.000 0.704 99 D HN 0.852 nan 8.370 nan 0.000 0.586 100 V N -0.954 119.069 119.914 0.181 0.000 3.964 100 V HA -0.146 3.974 4.120 0.000 0.000 0.444 100 V C 1.216 177.374 176.094 0.107 0.000 0.680 100 V CA 0.936 63.335 62.300 0.165 0.000 1.854 100 V CB -1.952 29.902 31.823 0.052 0.000 2.264 100 V HN 1.134 nan 8.190 nan 0.000 0.491 101 V N -0.190 119.801 119.914 0.129 0.000 3.490 101 V HA 0.519 4.640 4.120 0.000 0.000 0.315 101 V C 0.547 176.465 176.094 -0.293 0.000 1.284 101 V CA 1.211 63.441 62.300 -0.116 0.000 1.233 101 V CB -0.144 31.564 31.823 -0.190 0.000 1.101 101 V HN 1.222 nan 8.190 nan 0.000 0.425 102 N N -1.377 117.267 118.700 -0.093 0.000 2.666 102 N HA 0.258 4.999 4.740 0.000 0.000 0.260 102 N C 0.427 175.948 175.510 0.018 0.000 1.077 102 N CA 0.317 53.328 53.050 -0.064 0.000 1.026 102 N CB 1.637 40.139 38.487 0.024 0.000 1.653 102 N HN -0.108 nan 8.380 nan 0.000 0.533 103 S N 1.492 117.223 115.700 0.051 0.000 2.365 103 S HA -0.096 4.374 4.470 0.000 0.000 0.225 103 S C 1.757 176.397 174.600 0.067 0.000 1.039 103 S CA 1.767 60.017 58.200 0.082 0.000 1.033 103 S CB -0.599 62.718 63.200 0.194 0.000 0.887 103 S HN 0.759 nan 8.310 nan 0.000 0.447 104 G N 1.184 110.025 108.800 0.069 0.000 2.491 104 G HA2 -0.249 3.711 3.960 0.000 0.000 0.218 104 G HA3 -0.249 3.711 3.960 0.000 0.000 0.218 104 G C 1.487 176.395 174.900 0.013 0.000 1.180 104 G CA 1.668 46.795 45.100 0.045 0.000 0.774 104 G HN 0.506 nan 8.290 nan 0.000 0.562 105 T N 1.691 116.249 114.554 0.006 0.000 2.720 105 T HA -0.028 4.322 4.350 0.000 0.000 0.268 105 T C 2.783 177.439 174.700 -0.074 0.000 1.037 105 T CA 1.639 63.700 62.100 -0.063 0.000 1.144 105 T CB -0.405 68.406 68.868 -0.095 0.000 0.864 105 T HN 0.410 nan 8.240 nan 0.000 0.444 106 A N 1.348 124.149 122.820 -0.032 0.000 1.902 106 A HA 0.005 4.325 4.320 0.000 0.000 0.217 106 A C 2.299 179.871 177.584 -0.021 0.000 1.181 106 A CA 1.174 53.195 52.037 -0.027 0.000 0.623 106 A CB -0.823 18.171 19.000 -0.010 0.000 0.818 106 A HN 0.497 nan 8.150 nan 0.000 0.443 107 L N -0.980 120.240 121.223 -0.005 0.000 2.131 107 L HA -0.188 4.152 4.340 0.000 0.000 0.210 107 L C 3.038 179.898 176.870 -0.018 0.000 1.092 107 L CA 1.025 55.864 54.840 -0.002 0.000 0.759 107 L CB -0.616 41.453 42.059 0.015 0.000 0.903 107 L HN 0.458 nan 8.230 nan 0.000 0.435 108 A N 0.234 123.035 122.820 -0.032 0.000 1.897 108 A HA -0.118 4.202 4.320 0.000 0.000 0.215 108 A C 2.185 179.739 177.584 -0.050 0.000 1.181 108 A CA 1.014 53.024 52.037 -0.044 0.000 0.620 108 A CB -0.359 18.605 19.000 -0.059 0.000 0.821 108 A HN 0.224 nan 8.150 nan 0.000 0.443 109 I N 0.632 121.164 120.570 -0.063 0.000 2.226 109 I HA -0.218 3.952 4.170 0.000 0.000 0.245 109 I C 2.255 178.359 176.117 -0.023 0.000 1.100 109 I CA 1.860 63.132 61.300 -0.046 0.000 1.374 109 I CB -1.559 36.400 38.000 -0.069 0.000 1.057 109 I HN 0.446 nan 8.210 nan 0.000 0.413 110 N N 1.743 120.425 118.700 -0.029 0.000 2.061 110 N HA -0.230 4.510 4.740 0.000 0.000 0.193 110 N C 1.584 177.075 175.510 -0.032 0.000 1.030 110 N CA 1.764 54.797 53.050 -0.028 0.000 0.856 110 N CB -0.187 38.288 38.487 -0.020 0.000 1.023 110 N HN 0.275 nan 8.380 nan 0.000 0.424 111 N N -0.124 118.557 118.700 -0.031 0.000 2.120 111 N HA -0.146 4.594 4.740 0.000 0.000 0.188 111 N C 1.664 177.142 175.510 -0.054 0.000 1.024 111 N CA 0.973 53.999 53.050 -0.039 0.000 0.852 111 N CB -0.305 38.163 38.487 -0.032 0.000 1.003 111 N HN 0.267 nan 8.380 nan 0.000 0.424 112 L N 1.571 122.773 121.223 -0.036 0.000 2.046 112 L HA -0.114 4.226 4.340 0.000 0.000 0.208 112 L C 2.319 179.148 176.870 -0.068 0.000 1.077 112 L CA 1.249 56.076 54.840 -0.021 0.000 0.747 112 L CB -0.563 41.520 42.059 0.040 0.000 0.896 112 L HN 0.065 nan 8.230 nan 0.000 0.432 113 V N -2.523 117.344 119.914 -0.078 0.000 2.667 113 V HA -0.179 3.941 4.120 0.000 0.000 0.252 113 V C 2.513 178.392 176.094 -0.357 0.000 1.065 113 V CA 1.736 63.918 62.300 -0.196 0.000 1.083 113 V CB -1.162 30.596 31.823 -0.108 0.000 0.692 113 V HN 0.598 nan 8.190 nan 0.000 0.468 114 K N 1.130 121.371 120.400 -0.266 0.000 2.026 114 K HA -0.304 4.016 4.320 0.000 0.000 0.208 114 K C 2.020 178.362 176.600 -0.430 0.000 1.048 114 K CA 2.406 58.469 56.287 -0.374 0.000 0.929 114 K CB -0.483 31.932 32.500 -0.142 0.000 0.713 114 K HN 0.557 nan 8.250 nan 0.000 0.439 115 D N 0.435 120.678 120.400 -0.261 0.000 2.097 115 D HA -0.129 4.511 4.640 0.000 0.000 0.197 115 D C 1.498 177.645 176.300 -0.255 0.000 0.984 115 D CA 1.342 55.216 54.000 -0.210 0.000 0.826 115 D CB 0.145 40.872 40.800 -0.123 0.000 0.973 115 D HN 0.082 nan 8.370 nan 0.000 0.460 116 K N 0.094 120.323 120.400 -0.285 0.000 2.432 116 K HA 0.016 4.337 4.320 0.000 0.000 0.196 116 K C 0.203 176.550 176.600 -0.422 0.000 1.038 116 K CA 0.189 56.287 56.287 -0.314 0.000 0.986 116 K CB 0.198 32.493 32.500 -0.341 0.000 0.782 116 K HN 0.029 nan 8.250 nan 0.000 0.485 117 K N 1.169 121.221 120.400 -0.580 0.000 3.372 117 K HA -0.126 4.194 4.320 0.000 0.000 0.272 117 K C -0.661 175.712 176.600 -0.380 0.000 1.037 117 K CA 0.648 56.550 56.287 -0.643 0.000 0.777 117 K CB -0.960 31.332 32.500 -0.347 0.000 1.347 117 K HN 0.059 nan 8.250 nan 0.000 0.460 118 K N -0.083 120.064 120.400 -0.422 0.000 2.444 118 K HA 0.521 4.842 4.320 0.000 0.000 0.252 118 K C 0.009 176.541 176.600 -0.113 0.000 0.993 118 K CA -0.874 55.216 56.287 -0.327 0.000 0.847 118 K CB 1.559 33.539 32.500 -0.866 0.000 1.340 118 K HN 0.066 nan 8.250 nan 0.000 0.446 119 L N 1.176 122.348 121.223 -0.085 0.000 2.325 119 L HA 0.564 4.904 4.340 0.000 0.000 0.279 119 L C -0.065 176.666 176.870 -0.231 0.000 1.054 119 L CA -0.928 53.812 54.840 -0.168 0.000 0.804 119 L CB 1.591 43.534 42.059 -0.193 0.000 1.200 119 L HN 0.651 nan 8.230 nan 0.000 0.436 120 A N 3.269 125.902 122.820 -0.312 0.000 2.311 120 A HA 0.692 5.013 4.320 0.000 0.000 0.306 120 A C -1.127 176.205 177.584 -0.419 0.000 1.189 120 A CA -0.369 51.511 52.037 -0.261 0.000 0.791 120 A CB 0.410 19.354 19.000 -0.094 0.000 1.172 120 A HN 0.491 nan 8.150 nan 0.000 0.481 121 F N 3.850 123.548 119.950 -0.421 0.000 2.335 121 F HA 0.331 4.858 4.527 0.000 0.000 0.365 121 F C 0.292 176.027 175.800 -0.107 0.000 1.122 121 F CA -0.799 57.041 58.000 -0.267 0.000 1.151 121 F CB 1.029 39.807 39.000 -0.370 0.000 1.282 121 F HN 0.336 nan 8.300 nan 0.000 0.513 122 I N 3.819 124.441 120.570 0.086 0.000 2.329 122 I HA 0.077 4.247 4.170 0.000 0.000 0.295 122 I C 1.099 177.280 176.117 0.107 0.000 1.109 122 I CA 0.210 61.553 61.300 0.071 0.000 1.297 122 I CB -0.029 37.979 38.000 0.014 0.000 1.433 122 I HN 0.633 nan 8.210 nan 0.000 0.509 123 T N 0.986 115.613 114.554 0.123 0.000 3.040 123 T HA 0.386 4.736 4.350 0.000 0.000 0.266 123 T C 0.872 175.593 174.700 0.036 0.000 1.005 123 T CA 0.227 62.398 62.100 0.119 0.000 0.906 123 T CB 0.647 69.638 68.868 0.206 0.000 1.082 123 T HN 0.535 nan 8.240 nan 0.000 0.531 124 A N 0.498 123.322 122.820 0.006 0.000 2.609 124 A HA 0.888 5.208 4.320 0.000 0.000 0.286 124 A C 0.534 178.054 177.584 -0.106 0.000 1.138 124 A CA -0.045 51.973 52.037 -0.031 0.000 0.960 124 A CB 0.204 19.216 19.000 0.020 0.000 1.208 124 A HN 0.776 nan 8.150 nan 0.000 0.541 125 A N -1.089 121.646 122.820 -0.141 0.000 2.515 125 A HA 0.723 5.043 4.320 0.000 0.000 0.298 125 A C 0.256 177.665 177.584 -0.291 0.000 1.059 125 A CA 0.203 52.137 52.037 -0.171 0.000 0.698 125 A CB 1.027 19.978 19.000 -0.082 0.000 1.289 125 A HN 1.164 nan 8.150 nan 0.000 0.404 126 A N 0.884 123.426 122.820 -0.463 0.000 2.430 126 A HA 0.615 4.935 4.320 0.000 0.000 0.243 126 A C 1.081 178.253 177.584 -0.686 0.000 1.254 126 A CA 0.690 52.279 52.037 -0.747 0.000 0.914 126 A CB -0.589 17.748 19.000 -1.106 0.000 0.998 126 A HN 2.177 nan 8.150 nan 0.000 0.515 127 A N 0.558 123.222 122.820 -0.261 0.000 2.548 127 A HA 0.249 4.569 4.320 0.000 0.000 0.247 127 A C 0.614 178.246 177.584 0.079 0.000 1.067 127 A CA 0.207 52.294 52.037 0.083 0.000 0.757 127 A CB 0.062 19.145 19.000 0.139 0.000 0.996 127 A HN 0.326 nan 8.150 nan 0.000 0.504 128 D N 1.846 122.358 120.400 0.187 0.000 2.218 128 D HA -0.116 4.524 4.640 0.000 0.000 0.204 128 D C 1.797 178.163 176.300 0.110 0.000 0.976 128 D CA 1.484 55.575 54.000 0.151 0.000 0.853 128 D CB -0.023 40.881 40.800 0.174 0.000 0.939 128 D HN 0.747 nan 8.370 nan 0.000 0.481 129 Q N -0.113 119.748 119.800 0.101 0.000 2.226 129 Q HA -0.037 4.303 4.340 0.000 0.000 0.204 129 Q C 0.352 176.384 176.000 0.053 0.000 0.975 129 Q CA 0.500 56.346 55.803 0.071 0.000 0.866 129 Q CB 0.167 28.944 28.738 0.065 0.000 0.915 129 Q HN 0.253 nan 8.270 nan 0.000 0.440 130 I N 0.817 121.417 120.570 0.049 0.000 2.494 130 I HA 0.074 4.244 4.170 0.000 0.000 0.289 130 I C 1.244 177.392 176.117 0.052 0.000 1.106 130 I CA 0.880 62.201 61.300 0.035 0.000 1.369 130 I CB -0.362 37.651 38.000 0.020 0.000 1.410 130 I HN 0.473 nan 8.210 nan 0.000 0.523 131 G N 4.629 113.457 108.800 0.047 0.000 2.148 131 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 131 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 131 G C 0.594 175.537 174.900 0.071 0.000 0.981 131 G CA 0.272 45.412 45.100 0.066 0.000 0.670 131 G HN 0.928 nan 8.290 nan 0.000 0.528 132 G N -0.933 107.905 108.800 0.064 0.000 3.387 132 G HA2 0.548 4.508 3.960 0.000 0.000 0.194 132 G HA3 0.548 4.508 3.960 0.000 0.000 0.194 132 G C 1.452 176.382 174.900 0.050 0.000 1.417 132 G CA 1.149 46.289 45.100 0.066 0.000 0.777 132 G HN 1.038 nan 8.290 nan 0.000 0.721 133 T N -0.795 113.788 114.554 0.048 0.000 2.803 133 T HA -0.045 4.306 4.350 0.000 0.000 0.269 133 T C 1.209 175.925 174.700 0.027 0.000 1.052 133 T CA 1.866 63.987 62.100 0.035 0.000 1.136 133 T CB -0.135 68.754 68.868 0.034 0.000 0.864 133 T HN 0.436 nan 8.240 nan 0.000 0.467 134 E N 1.271 121.487 120.200 0.027 0.000 2.499 134 E HA 0.242 4.592 4.350 0.000 0.000 0.207 134 E C 0.359 176.965 176.600 0.010 0.000 1.034 134 E CA -0.652 55.758 56.400 0.016 0.000 1.098 134 E CB -0.372 29.337 29.700 0.015 0.000 1.148 134 E HN 0.709 nan 8.360 nan 0.000 0.447 135 c N 1.098 119.706 118.600 0.013 0.000 2.676 135 c HA 0.254 4.824 4.570 0.000 0.000 0.416 135 c C 1.087 175.165 174.090 -0.021 0.000 1.299 135 c CA -0.460 55.870 56.329 0.002 0.000 2.048 135 c CB -0.020 42.503 42.510 0.021 0.000 2.713 135 c HN 0.561 nan 8.230 nan 0.000 0.624 136 N N -0.235 118.429 118.700 -0.061 0.000 1.986 136 N HA 0.292 5.033 4.740 0.000 0.000 0.227 136 N C 0.886 176.276 175.510 -0.201 0.000 1.387 136 N CA 0.549 53.564 53.050 -0.057 0.000 0.810 136 N CB -0.160 38.341 38.487 0.024 0.000 1.140 136 N HN 1.787 nan 8.380 nan 0.000 0.504 137 G N -0.458 108.043 108.800 -0.499 0.000 2.175 137 G HA2 -0.344 3.616 3.960 0.000 0.000 0.244 137 G HA3 -0.344 3.616 3.960 0.000 0.000 0.244 137 G C 0.214 174.243 174.900 -1.452 0.000 0.982 137 G CA 0.757 45.097 45.100 -1.266 0.000 0.641 137 G HN 0.382 nan 8.290 nan 0.000 0.527 138 Y N -0.105 119.907 120.300 -0.479 0.000 2.723 138 Y HA 0.439 4.989 4.550 0.000 0.000 0.272 138 Y C 2.160 177.875 175.900 -0.308 0.000 1.142 138 Y CA 0.071 57.957 58.100 -0.356 0.000 1.217 138 Y CB 0.015 38.312 38.460 -0.273 0.000 1.391 138 Y HN 0.382 nan 8.280 nan 0.000 0.479 139 G N 1.838 110.581 108.800 -0.096 0.000 2.358 139 G HA2 0.462 4.422 3.960 0.000 0.000 0.273 139 G HA3 0.462 4.422 3.960 0.000 0.000 0.273 139 G C -0.723 174.097 174.900 -0.133 0.000 1.215 139 G CA -0.050 44.977 45.100 -0.121 0.000 0.910 139 G HN 0.123 nan 8.290 nan 0.000 0.467 140 I N 1.912 122.355 120.570 -0.212 0.000 2.433 140 I HA 0.374 4.544 4.170 0.000 0.000 0.292 140 I C 0.781 176.904 176.117 0.010 0.000 1.001 140 I CA -0.805 60.420 61.300 -0.125 0.000 1.119 140 I CB 2.304 40.072 38.000 -0.387 0.000 1.289 140 I HN 0.507 nan 8.210 nan 0.000 0.438 141 G N 4.961 113.820 108.800 0.099 0.000 2.393 141 G HA2 0.341 4.301 3.960 0.000 0.000 0.311 141 G HA3 0.341 4.301 3.960 0.000 0.000 0.311 141 G C -0.499 174.527 174.900 0.210 0.000 1.067 141 G CA -0.002 45.170 45.100 0.119 0.000 1.000 141 G HN 0.582 nan 8.290 nan 0.000 0.422 142 F N 2.909 122.890 119.950 0.053 0.000 2.764 142 F HA 0.357 4.884 4.527 0.000 0.000 0.310 142 F C 1.193 177.019 175.800 0.042 0.000 1.124 142 F CA -0.407 57.634 58.000 0.069 0.000 1.252 142 F CB 0.664 39.769 39.000 0.174 0.000 1.010 142 F HN 0.455 nan 8.300 nan 0.000 0.518 143 L N -0.148 121.104 121.223 0.048 0.000 2.985 143 L HA 0.397 4.737 4.340 0.000 0.000 0.177 143 L C -0.894 176.018 176.870 0.070 0.000 1.387 143 L CA 0.861 55.682 54.840 -0.032 0.000 0.982 143 L CB -0.189 41.722 42.059 -0.246 0.000 1.376 143 L HN 0.097 nan 8.230 nan 0.000 0.603 144 Y N -1.417 118.958 120.300 0.125 0.000 2.741 144 Y HA 0.553 5.103 4.550 0.000 0.000 0.339 144 Y C -1.328 174.630 175.900 0.098 0.000 1.226 144 Y CA -1.909 56.321 58.100 0.218 0.000 1.072 144 Y CB -0.286 38.266 38.460 0.153 0.000 1.331 144 Y HN 0.410 nan 8.280 nan 0.000 0.453 145 N N -0.326 118.598 118.700 0.374 0.000 2.457 145 N HA 0.384 5.124 4.740 0.000 0.000 0.290 145 N C -0.258 175.354 175.510 0.171 0.000 1.232 145 N CA -0.988 52.150 53.050 0.147 0.000 0.852 145 N CB 0.572 39.161 38.487 0.171 0.000 1.313 145 N HN 0.537 nan 8.380 nan 0.000 0.522 146 F N -0.215 119.865 119.950 0.217 0.000 2.126 146 F HA -0.101 4.426 4.527 0.000 0.000 0.299 146 F C 2.316 178.146 175.800 0.050 0.000 1.096 146 F CA 1.369 59.465 58.000 0.160 0.000 1.255 146 F CB -1.016 38.064 39.000 0.133 0.000 0.997 146 F HN 0.473 nan 8.300 nan 0.000 0.479 147 T N -0.515 114.155 114.554 0.193 0.000 2.759 147 T HA -0.206 4.144 4.350 0.000 0.000 0.269 147 T C 2.255 176.903 174.700 -0.087 0.000 1.042 147 T CA 1.783 63.916 62.100 0.055 0.000 1.140 147 T CB -0.543 68.355 68.868 0.051 0.000 0.864 147 T HN 0.434 nan 8.240 nan 0.000 0.455 148 S N 1.101 116.659 115.700 -0.236 0.000 2.428 148 S HA 0.015 4.485 4.470 0.000 0.000 0.230 148 S C 2.040 176.451 174.600 -0.314 0.000 1.014 148 S CA 0.263 58.133 58.200 -0.550 0.000 0.957 148 S CB -0.439 61.951 63.200 -1.351 0.000 0.784 148 S HN 0.304 nan 8.310 nan 0.000 0.499 149 I N 1.880 122.353 120.570 -0.161 0.000 2.179 149 I HA -0.082 4.088 4.170 0.000 0.000 0.242 149 I C 2.507 178.604 176.117 -0.033 0.000 1.088 149 I CA 0.912 62.143 61.300 -0.115 0.000 1.357 149 I CB -1.309 36.688 38.000 -0.005 0.000 1.051 149 I HN 0.241 nan 8.210 nan 0.000 0.409 150 V N 0.909 120.830 119.914 0.011 0.000 2.307 150 V HA -0.237 3.884 4.120 0.000 0.000 0.245 150 V C 2.478 178.581 176.094 0.015 0.000 1.045 150 V CA 1.561 63.888 62.300 0.045 0.000 1.024 150 V CB -0.655 31.191 31.823 0.037 0.000 0.651 150 V HN 0.367 nan 8.190 nan 0.000 0.449 151 K N -0.271 120.099 120.400 -0.049 0.000 2.097 151 K HA -0.156 4.165 4.320 0.000 0.000 0.206 151 K C 2.226 178.800 176.600 -0.044 0.000 1.049 151 K CA 1.889 58.140 56.287 -0.061 0.000 0.933 151 K CB -0.378 32.061 32.500 -0.102 0.000 0.717 151 K HN 0.461 nan 8.250 nan 0.000 0.442 152 T N 0.752 115.263 114.554 -0.072 0.000 2.737 152 T HA -0.087 4.263 4.350 0.000 0.000 0.265 152 T C 2.005 176.708 174.700 0.006 0.000 1.038 152 T CA 1.163 63.227 62.100 -0.060 0.000 1.144 152 T CB -0.099 68.698 68.868 -0.118 0.000 0.866 152 T HN -0.060 nan 8.240 nan 0.000 0.434 153 V N 1.335 121.273 119.914 0.041 0.000 2.307 153 V HA -0.137 3.983 4.120 0.000 0.000 0.245 153 V C 2.664 178.916 176.094 0.262 0.000 1.045 153 V CA 1.191 63.550 62.300 0.099 0.000 1.024 153 V CB -0.838 31.038 31.823 0.087 0.000 0.651 153 V HN 0.286 nan 8.190 nan 0.000 0.449 154 V N -0.196 119.896 119.914 0.296 0.000 2.231 154 V HA -0.382 3.738 4.120 0.000 0.000 0.248 154 V C 2.503 178.687 176.094 0.150 0.000 1.054 154 V CA 2.464 64.900 62.300 0.227 0.000 1.015 154 V CB -0.782 31.016 31.823 -0.041 0.000 0.638 154 V HN 0.569 nan 8.190 nan 0.000 0.444 155 Q N -0.619 119.225 119.800 0.072 0.000 2.079 155 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 155 Q C 2.385 178.430 176.000 0.075 0.000 0.974 155 Q CA 1.669 57.501 55.803 0.050 0.000 0.840 155 Q CB -0.399 28.348 28.738 0.016 0.000 0.898 155 Q HN 0.693 nan 8.270 nan 0.000 0.430 156 A N 0.743 123.609 122.820 0.076 0.000 1.873 156 A HA -0.204 4.116 4.320 0.000 0.000 0.215 156 A C 2.065 179.712 177.584 0.106 0.000 1.186 156 A CA 1.166 53.243 52.037 0.067 0.000 0.616 156 A CB -0.326 18.694 19.000 0.032 0.000 0.823 156 A HN 0.222 nan 8.150 nan 0.000 0.442 157 Q N -0.288 119.606 119.800 0.157 0.000 2.079 157 Q HA -0.027 4.313 4.340 0.000 0.000 0.200 157 Q C 2.212 178.403 176.000 0.319 0.000 0.974 157 Q CA 1.054 56.990 55.803 0.221 0.000 0.840 157 Q CB -0.472 28.399 28.738 0.223 0.000 0.898 157 Q HN 0.705 nan 8.270 nan 0.000 0.430 158 L N 0.244 121.633 121.223 0.276 0.000 2.083 158 L HA -0.171 4.169 4.340 0.000 0.000 0.209 158 L C 2.377 179.326 176.870 0.130 0.000 1.083 158 L CA 1.116 56.070 54.840 0.189 0.000 0.752 158 L CB -0.571 41.544 42.059 0.094 0.000 0.899 158 L HN 0.129 nan 8.230 nan 0.000 0.433 159 A N -0.148 122.739 122.820 0.111 0.000 2.015 159 A HA -0.181 4.139 4.320 0.000 0.000 0.219 159 A C 2.140 179.776 177.584 0.087 0.000 1.163 159 A CA 1.343 53.427 52.037 0.077 0.000 0.646 159 A CB -0.261 18.775 19.000 0.060 0.000 0.806 159 A HN 0.341 nan 8.150 nan 0.000 0.448 160 K N -1.436 119.048 120.400 0.140 0.000 2.487 160 K HA 0.229 4.549 4.320 0.000 0.000 0.192 160 K C 0.995 177.657 176.600 0.104 0.000 1.027 160 K CA 0.473 56.859 56.287 0.165 0.000 1.054 160 K CB 0.017 32.675 32.500 0.263 0.000 0.824 160 K HN 0.630 nan 8.250 nan 0.000 0.510 161 G N 0.723 109.566 108.800 0.072 0.000 2.159 161 G HA2 -0.266 3.695 3.960 0.000 0.000 0.227 161 G HA3 -0.266 3.695 3.960 0.000 0.000 0.227 161 G C -0.466 174.347 174.900 -0.144 0.000 0.986 161 G CA -0.471 44.594 45.100 -0.060 0.000 0.651 161 G HN 0.285 nan 8.290 nan 0.000 0.523 162 Y N 1.041 121.408 120.300 0.113 0.000 2.627 162 Y HA 0.478 5.029 4.550 0.000 0.000 0.347 162 Y C 1.614 177.704 175.900 0.317 0.000 1.099 162 Y CA 0.115 58.317 58.100 0.169 0.000 1.408 162 Y CB 0.913 39.439 38.460 0.110 0.000 1.247 162 Y HN 0.113 nan 8.280 nan 0.000 0.506 163 K N 0.544 121.112 120.400 0.280 0.000 2.335 163 K HA 0.059 4.379 4.320 0.000 0.000 0.195 163 K C 0.378 177.102 176.600 0.207 0.000 1.058 163 K CA 0.500 56.903 56.287 0.194 0.000 0.988 163 K CB 0.559 33.102 32.500 0.072 0.000 0.880 163 K HN 0.550 nan 8.250 nan 0.000 0.513 164 T N -0.920 113.818 114.554 0.305 0.000 2.758 164 T HA 0.414 4.764 4.350 0.000 0.000 0.285 164 T C -0.888 174.126 174.700 0.524 0.000 0.981 164 T CA -0.831 61.449 62.100 0.300 0.000 0.965 164 T CB 0.681 69.657 68.868 0.179 0.000 0.927 164 T HN -0.030 nan 8.240 nan 0.000 0.448 165 W N 2.765 124.122 121.300 0.095 0.000 2.761 165 W HA 0.711 5.371 4.660 0.000 0.000 0.340 165 W C -1.037 175.573 176.519 0.150 0.000 1.072 165 W CA -2.067 55.343 57.345 0.109 0.000 1.215 165 W CB 1.439 30.934 29.460 0.058 0.000 1.420 165 W HN 0.713 nan 8.180 nan 0.000 0.519 166 F N 3.716 123.790 119.950 0.207 0.000 2.493 166 F HA 0.655 5.182 4.527 0.000 0.000 0.329 166 F C -0.730 175.138 175.800 0.114 0.000 1.126 166 F CA -0.750 57.330 58.000 0.133 0.000 0.937 166 F CB 0.789 39.836 39.000 0.078 0.000 1.146 166 F HN 0.109 nan 8.300 nan 0.000 0.442 170 P HA 0.107 nan 4.420 nan 0.000 0.274 170 P C -0.392 176.658 177.300 -0.417 0.000 1.231 170 P CA -0.128 62.430 63.100 -0.905 0.000 0.790 170 P CB 1.059 32.561 31.700 -0.331 0.000 0.951 171 D N 0.223 120.436 120.400 -0.312 0.000 2.228 171 D HA -0.094 4.546 4.640 0.000 0.000 0.203 171 D C 1.203 177.453 176.300 -0.083 0.000 0.988 171 D CA 1.154 55.070 54.000 -0.140 0.000 0.864 171 D CB -0.259 40.508 40.800 -0.056 0.000 0.928 171 D HN 0.439 nan 8.370 nan 0.000 0.469 172 A N 0.096 122.885 122.820 -0.052 0.000 2.251 172 A HA 0.525 4.845 4.320 0.000 0.000 0.278 172 A C 1.709 179.284 177.584 -0.016 0.000 1.206 172 A CA 0.388 52.414 52.037 -0.017 0.000 0.822 172 A CB 0.139 19.151 19.000 0.020 0.000 1.187 172 A HN 0.096 nan 8.150 nan 0.000 0.504 173 A N -1.361 121.457 122.820 -0.003 0.000 1.948 173 A HA -0.174 4.146 4.320 0.000 0.000 0.220 173 A C 1.991 179.556 177.584 -0.032 0.000 1.177 173 A CA 2.254 54.281 52.037 -0.017 0.000 0.636 173 A CB -1.110 17.890 19.000 0.001 0.000 0.815 173 A HN 1.186 nan 8.150 nan 0.000 0.449 174 Y N 0.837 121.069 120.300 -0.113 0.000 2.151 174 Y HA -0.157 4.393 4.550 0.000 0.000 0.284 174 Y C 2.392 178.187 175.900 -0.174 0.000 1.166 174 Y CA 1.672 59.663 58.100 -0.182 0.000 1.163 174 Y CB -0.728 37.657 38.460 -0.126 0.000 0.974 174 Y HN 0.223 nan 8.280 nan 0.000 0.511 175 G N -0.243 108.472 108.800 -0.142 0.000 2.422 175 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 175 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 175 G C 1.313 176.069 174.900 -0.240 0.000 1.146 175 G CA 1.076 46.034 45.100 -0.236 0.000 0.769 175 G HN 0.426 nan 8.290 nan 0.000 0.547 176 D N 0.100 120.392 120.400 -0.180 0.000 2.097 176 D HA -0.035 4.605 4.640 0.000 0.000 0.195 176 D C 1.738 177.934 176.300 -0.175 0.000 0.989 176 D CA 0.079 53.992 54.000 -0.146 0.000 0.827 176 D CB -0.219 40.521 40.800 -0.100 0.000 0.966 176 D HN 0.316 nan 8.370 nan 0.000 0.456 180 A N 0.963 123.723 122.820 -0.101 0.000 1.902 180 A HA 0.245 4.565 4.320 0.000 0.000 0.217 180 A C 2.259 179.802 177.584 -0.069 0.000 1.181 180 A CA 2.425 54.416 52.037 -0.077 0.000 0.623 180 A CB -1.173 17.786 19.000 -0.068 0.000 0.818 180 A HN 0.542 nan 8.150 nan 0.000 0.443 181 A N -0.168 122.608 122.820 -0.073 0.000 1.897 181 A HA -0.002 4.318 4.320 0.000 0.000 0.215 181 A C 2.113 179.665 177.584 -0.054 0.000 1.181 181 A CA 1.363 53.369 52.037 -0.051 0.000 0.620 181 A CB -0.592 18.389 19.000 -0.032 0.000 0.821 181 A HN 0.476 nan 8.150 nan 0.000 0.443 182 I N -0.717 119.823 120.570 -0.050 0.000 2.163 182 I HA -0.304 3.867 4.170 0.000 0.000 0.243 182 I C 2.790 178.837 176.117 -0.116 0.000 1.085 182 I CA 1.589 62.862 61.300 -0.046 0.000 1.347 182 I CB -0.355 37.673 38.000 0.046 0.000 1.044 182 I HN 0.276 nan 8.210 nan 0.000 0.408 183 R N 0.163 120.605 120.500 -0.096 0.000 2.081 183 R HA -0.176 4.164 4.340 0.000 0.000 0.235 183 R C 2.476 178.707 176.300 -0.115 0.000 1.131 183 R CA 1.262 57.296 56.100 -0.111 0.000 0.960 183 R CB -0.422 29.828 30.300 -0.083 0.000 0.856 183 R HN 0.340 nan 8.270 nan 0.000 0.436 184 R N 1.068 121.514 120.500 -0.090 0.000 2.094 184 R HA -0.181 4.159 4.340 0.000 0.000 0.239 184 R C 1.555 177.799 176.300 -0.093 0.000 1.137 184 R CA 1.791 57.845 56.100 -0.077 0.000 0.943 184 R CB -0.035 30.233 30.300 -0.055 0.000 0.850 184 R HN 0.176 nan 8.270 nan 0.000 0.433 185 E N 0.626 120.761 120.200 -0.107 0.000 2.112 185 E HA -0.136 4.214 4.350 0.000 0.000 0.190 185 E C 2.023 178.515 176.600 -0.180 0.000 0.979 185 E CA 0.499 56.828 56.400 -0.117 0.000 0.814 185 E CB -0.360 29.282 29.700 -0.095 0.000 0.762 185 E HN 0.250 nan 8.360 nan 0.000 0.460 186 L N 1.442 122.497 121.223 -0.280 0.000 2.017 186 L HA -0.139 4.201 4.340 0.000 0.000 0.208 186 L C 2.168 178.876 176.870 -0.271 0.000 1.073 186 L CA 1.893 56.484 54.840 -0.415 0.000 0.745 186 L CB -0.940 40.712 42.059 -0.679 0.000 0.894 186 L HN 0.036 nan 8.230 nan 0.000 0.432 187 T N -0.131 114.304 114.554 -0.197 0.000 2.708 187 T HA -0.182 4.168 4.350 0.000 0.000 0.266 187 T C 1.897 176.534 174.700 -0.105 0.000 1.037 187 T CA 1.417 63.437 62.100 -0.134 0.000 1.146 187 T CB -0.633 68.174 68.868 -0.102 0.000 0.865 187 T HN 0.514 nan 8.240 nan 0.000 0.435 188 A N 1.178 123.940 122.820 -0.097 0.000 1.978 188 A HA 0.086 4.406 4.320 0.000 0.000 0.220 188 A C 2.452 179.994 177.584 -0.070 0.000 1.170 188 A CA 1.735 53.729 52.037 -0.071 0.000 0.636 188 A CB -1.051 17.912 19.000 -0.061 0.000 0.810 188 A HN 0.538 nan 8.150 nan 0.000 0.448 189 G N -2.499 106.244 108.800 -0.094 0.000 2.880 189 G HA2 0.367 4.327 3.960 0.000 0.000 0.209 189 G HA3 0.367 4.327 3.960 0.000 0.000 0.209 189 G C 1.121 175.975 174.900 -0.076 0.000 1.157 189 G CA 0.585 45.636 45.100 -0.081 0.000 0.779 189 G HN 1.640 nan 8.290 nan 0.000 0.539 190 G N -1.361 107.386 108.800 -0.087 0.000 2.176 190 G HA2 -0.021 3.939 3.960 0.000 0.000 0.232 190 G HA3 -0.021 3.939 3.960 0.000 0.000 0.232 190 G C 0.784 175.634 174.900 -0.083 0.000 0.986 190 G CA 0.238 45.296 45.100 -0.070 0.000 0.643 190 G HN 0.977 nan 8.290 nan 0.000 0.522 191 G N -0.660 108.056 108.800 -0.140 0.000 2.525 191 G HA2 0.706 4.666 3.960 0.000 0.000 0.287 191 G HA3 0.706 4.666 3.960 0.000 0.000 0.287 191 G C -0.078 174.724 174.900 -0.164 0.000 1.350 191 G CA 0.407 45.407 45.100 -0.168 0.000 1.039 191 G HN 1.329 nan 8.290 nan 0.000 0.513 192 Q N -1.384 118.323 119.800 -0.155 0.000 2.320 192 Q HA 0.412 4.753 4.340 0.000 0.000 0.272 192 Q C -1.510 174.461 176.000 -0.049 0.000 1.023 192 Q CA -0.968 54.779 55.803 -0.095 0.000 0.855 192 Q CB 1.771 30.490 28.738 -0.032 0.000 1.367 192 Q HN 0.306 nan 8.270 nan 0.000 0.406 193 I N 3.910 124.455 120.570 -0.041 0.000 2.416 193 I HA 0.041 4.211 4.170 0.000 0.000 0.288 193 I C 1.165 177.319 176.117 0.062 0.000 1.051 193 I CA -0.220 61.097 61.300 0.029 0.000 1.375 193 I CB 1.302 39.292 38.000 -0.018 0.000 1.407 193 I HN 0.788 nan 8.210 nan 0.000 0.516 194 V N 3.368 123.363 119.914 0.135 0.000 3.578 194 V HA 0.684 4.804 4.120 0.000 0.000 0.290 194 V C 0.606 176.813 176.094 0.187 0.000 1.376 194 V CA 0.393 62.782 62.300 0.149 0.000 1.083 194 V CB 0.012 31.939 31.823 0.173 0.000 0.911 194 V HN 0.876 nan 8.190 nan 0.000 0.433 195 G N -1.300 107.571 108.800 0.117 0.000 2.325 195 G HA2 0.494 4.454 3.960 0.000 0.000 0.297 195 G HA3 0.494 4.454 3.960 0.000 0.000 0.297 195 G C -1.435 173.103 174.900 -0.603 0.000 1.448 195 G CA 0.172 45.259 45.100 -0.020 0.000 0.838 195 G HN 0.427 nan 8.290 nan 0.000 0.579 196 S N -1.779 113.501 115.700 -0.700 0.000 2.537 196 S HA 0.783 5.253 4.470 0.000 0.000 0.271 196 S C -1.572 172.796 174.600 -0.387 0.000 1.148 196 S CA -0.214 57.574 58.200 -0.687 0.000 0.868 196 S CB 1.921 64.948 63.200 -0.289 0.000 1.115 196 S HN 1.752 nan 8.310 nan 0.000 0.461 197 V N 3.833 123.617 119.914 -0.218 0.000 3.049 197 V HA 0.732 4.852 4.120 0.000 0.000 0.309 197 V C -1.699 174.432 176.094 0.062 0.000 1.148 197 V CA -0.737 61.617 62.300 0.090 0.000 0.990 197 V CB 2.169 34.239 31.823 0.412 0.000 1.039 197 V HN 0.886 nan 8.190 nan 0.000 0.430 198 R N 4.298 124.831 120.500 0.055 0.000 2.514 198 R HA 0.571 4.911 4.340 0.000 0.000 0.301 198 R C -1.140 175.120 176.300 -0.067 0.000 0.962 198 R CA -0.285 55.767 56.100 -0.081 0.000 0.882 198 R CB 1.639 31.886 30.300 -0.088 0.000 1.143 198 R HN 0.671 nan 8.270 nan 0.000 0.452 199 F N 0.743 120.566 119.950 -0.213 0.000 2.522 199 F HA 0.726 5.253 4.527 0.000 0.000 0.324 199 F C -2.501 173.256 175.800 -0.072 0.000 1.077 199 F CA -3.166 54.640 58.000 -0.323 0.000 0.944 199 F CB 1.121 39.730 39.000 -0.650 0.000 1.175 199 F HN 0.259 nan 8.300 nan 0.000 0.468 200 P HA 0.171 nan 4.420 nan 0.000 0.278 200 P C -0.757 176.685 177.300 0.236 0.000 1.258 200 P CA -0.345 62.850 63.100 0.159 0.000 0.811 200 P CB 0.832 32.619 31.700 0.145 0.000 1.063 201 F N 1.700 121.695 119.950 0.076 0.000 2.608 201 F HA -0.034 4.493 4.527 0.000 0.000 0.380 201 F C 1.350 177.208 175.800 0.097 0.000 1.083 201 F CA 0.929 58.983 58.000 0.090 0.000 1.266 201 F CB -0.447 38.585 39.000 0.054 0.000 1.076 201 F HN 0.642 nan 8.300 nan 0.000 0.574 202 E N 1.383 121.276 120.200 -0.512 0.000 3.413 202 E HA -0.230 4.120 4.350 0.000 0.000 0.300 202 E C 0.073 176.565 176.600 -0.180 0.000 0.891 202 E CA 0.730 56.858 56.400 -0.453 0.000 1.050 202 E CB -1.591 27.766 29.700 -0.572 0.000 1.534 202 E HN 0.743 nan 8.360 nan 0.000 0.436 203 T N 0.562 115.049 114.554 -0.112 0.000 2.923 203 T HA -0.080 4.271 4.350 0.000 0.000 0.304 203 T C 1.180 175.691 174.700 -0.315 0.000 1.044 203 T CA 0.862 62.791 62.100 -0.284 0.000 1.141 203 T CB 0.707 69.247 68.868 -0.546 0.000 1.023 203 T HN 0.232 nan 8.240 nan 0.000 0.533 204 Q N 0.643 120.281 119.800 -0.271 0.000 2.431 204 Q HA 0.084 4.424 4.340 0.000 0.000 0.244 204 Q C 0.204 176.154 176.000 -0.084 0.000 0.880 204 Q CA -0.035 55.711 55.803 -0.096 0.000 0.954 204 Q CB 0.591 29.306 28.738 -0.039 0.000 1.105 204 Q HN 0.562 nan 8.270 nan 0.000 0.558 205 D N -0.292 119.993 120.400 -0.191 0.000 2.396 205 D HA 0.105 4.745 4.640 0.000 0.000 0.225 205 D C -0.682 175.537 176.300 -0.135 0.000 1.121 205 D CA -0.372 53.590 54.000 -0.063 0.000 0.853 205 D CB 0.374 41.154 40.800 -0.034 0.000 1.043 205 D HN -0.035 nan 8.370 nan 0.000 0.500 206 F N 1.731 121.737 119.950 0.093 0.000 2.639 206 F HA 0.125 4.653 4.527 0.000 0.000 0.300 206 F C 2.241 178.103 175.800 0.103 0.000 1.109 206 F CA -0.295 57.809 58.000 0.174 0.000 1.335 206 F CB 0.236 39.263 39.000 0.044 0.000 1.014 206 F HN 0.259 nan 8.300 nan 0.000 0.537 207 S N -0.388 115.423 115.700 0.184 0.000 2.359 207 S HA -0.266 4.204 4.470 0.000 0.000 0.224 207 S C 2.397 176.920 174.600 -0.129 0.000 1.035 207 S CA 1.717 59.994 58.200 0.128 0.000 1.018 207 S CB -0.551 62.799 63.200 0.249 0.000 0.876 207 S HN 0.469 nan 8.310 nan 0.000 0.448 208 S N 0.215 115.778 115.700 -0.228 0.000 2.383 208 S HA -0.154 4.316 4.470 0.000 0.000 0.229 208 S C 1.682 176.045 174.600 -0.395 0.000 1.030 208 S CA 1.275 59.245 58.200 -0.384 0.000 1.002 208 S CB -0.423 62.429 63.200 -0.580 0.000 0.829 208 S HN 0.599 nan 8.310 nan 0.000 0.467 209 Y N 1.079 121.389 120.300 0.016 0.000 2.269 209 Y HA 0.256 4.806 4.550 0.000 0.000 0.294 209 Y C 2.184 178.049 175.900 -0.057 0.000 1.120 209 Y CA 0.478 58.628 58.100 0.084 0.000 1.159 209 Y CB -0.542 38.049 38.460 0.218 0.000 1.024 209 Y HN 0.173 nan 8.280 nan 0.000 0.532 210 L N -0.575 120.603 121.223 -0.074 0.000 2.046 210 L HA -0.221 4.119 4.340 0.000 0.000 0.208 210 L C 2.179 178.724 176.870 -0.543 0.000 1.077 210 L CA 1.177 55.798 54.840 -0.365 0.000 0.747 210 L CB -0.642 41.060 42.059 -0.596 0.000 0.896 210 L HN 0.256 nan 8.230 nan 0.000 0.432 211 L N -0.912 119.972 121.223 -0.564 0.000 2.046 211 L HA -0.246 4.094 4.340 0.000 0.000 0.208 211 L C 2.699 179.404 176.870 -0.274 0.000 1.077 211 L CA 1.319 55.922 54.840 -0.394 0.000 0.747 211 L CB -0.466 41.452 42.059 -0.235 0.000 0.896 211 L HN 0.337 nan 8.230 nan 0.000 0.432 212 Q N -0.476 119.181 119.800 -0.238 0.000 2.079 212 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 212 Q C 2.468 178.104 176.000 -0.606 0.000 0.974 212 Q CA 1.464 57.134 55.803 -0.222 0.000 0.840 212 Q CB -0.246 28.501 28.738 0.016 0.000 0.898 212 Q HN 0.567 nan 8.270 nan 0.000 0.430 213 A N 1.614 123.903 122.820 -0.884 0.000 1.902 213 A HA -0.244 4.076 4.320 0.000 0.000 0.217 213 A C 2.019 179.210 177.584 -0.654 0.000 1.181 213 A CA 1.746 52.959 52.037 -1.372 0.000 0.623 213 A CB -0.432 18.117 19.000 -0.751 0.000 0.818 213 A HN 0.221 nan 8.150 nan 0.000 0.443 214 K N -0.372 119.790 120.400 -0.396 0.000 2.057 214 K HA -0.053 4.267 4.320 0.000 0.000 0.207 214 K C 2.073 178.568 176.600 -0.174 0.000 1.049 214 K CA 1.227 57.381 56.287 -0.221 0.000 0.931 214 K CB -0.333 32.076 32.500 -0.151 0.000 0.714 214 K HN 0.351 nan 8.250 nan 0.000 0.440 215 A N 0.801 123.511 122.820 -0.183 0.000 2.019 215 A HA -0.138 4.183 4.320 0.000 0.000 0.219 215 A C 2.021 179.557 177.584 -0.081 0.000 1.164 215 A CA 1.883 53.857 52.037 -0.105 0.000 0.644 215 A CB -0.685 18.267 19.000 -0.081 0.000 0.805 215 A HN 0.567 nan 8.150 nan 0.000 0.449 216 S N -1.300 114.320 115.700 -0.134 0.000 2.419 216 S HA 0.207 4.677 4.470 0.000 0.000 0.233 216 S C 1.666 176.275 174.600 0.016 0.000 1.016 216 S CA 1.367 59.555 58.200 -0.021 0.000 0.974 216 S CB -0.794 62.429 63.200 0.040 0.000 0.786 216 S HN 1.969 nan 8.310 nan 0.000 0.492 217 G N 0.993 109.779 108.800 -0.022 0.000 2.148 217 G HA2 -0.114 3.846 3.960 0.000 0.000 0.254 217 G HA3 -0.114 3.846 3.960 0.000 0.000 0.254 217 G C 0.244 175.173 174.900 0.047 0.000 0.981 217 G CA 0.174 45.280 45.100 0.010 0.000 0.670 217 G HN 1.382 nan 8.290 nan 0.000 0.528 218 A N -0.393 122.471 122.820 0.072 0.000 2.498 218 A HA 0.573 4.893 4.320 0.000 0.000 0.239 218 A C 1.335 178.992 177.584 0.122 0.000 1.068 218 A CA 1.182 53.304 52.037 0.141 0.000 0.766 218 A CB 0.254 19.394 19.000 0.234 0.000 1.003 218 A HN 0.544 nan 8.150 nan 0.000 0.497 219 Q N -0.287 119.612 119.800 0.166 0.000 2.124 219 Q HA -0.042 4.299 4.340 0.000 0.000 0.202 219 Q C -0.140 176.009 176.000 0.248 0.000 0.977 219 Q CA 1.006 56.928 55.803 0.199 0.000 0.850 219 Q CB -0.084 28.767 28.738 0.189 0.000 0.901 219 Q HN 0.594 nan 8.270 nan 0.000 0.429 220 L N 0.308 121.617 121.223 0.145 0.000 2.381 220 L HA 0.425 4.765 4.340 0.000 0.000 0.274 220 L C -1.437 175.370 176.870 -0.106 0.000 0.988 220 L CA -0.359 54.412 54.840 -0.115 0.000 0.824 220 L CB 1.714 43.478 42.059 -0.492 0.000 1.263 220 L HN -0.056 nan 8.230 nan 0.000 0.410 221 I N 5.982 126.488 120.570 -0.106 0.000 2.328 221 I HA 0.349 4.519 4.170 0.000 0.000 0.287 221 I C -0.728 175.348 176.117 -0.068 0.000 1.012 221 I CA -0.749 60.552 61.300 0.003 0.000 1.195 221 I CB 1.581 39.576 38.000 -0.008 0.000 1.350 221 I HN 0.241 nan 8.210 nan 0.000 0.464 222 V N 5.174 125.073 119.914 -0.025 0.000 2.350 222 V HA 0.168 4.289 4.120 0.000 0.000 0.276 222 V C 0.506 176.609 176.094 0.015 0.000 1.028 222 V CA -0.387 61.853 62.300 -0.099 0.000 0.860 222 V CB 1.405 33.143 31.823 -0.141 0.000 0.990 222 V HN 0.756 nan 8.190 nan 0.000 0.453 223 S N 3.492 119.188 115.700 -0.007 0.000 2.400 223 S HA 0.138 4.608 4.470 0.000 0.000 0.295 223 S C 1.442 176.105 174.600 0.105 0.000 1.113 223 S CA -0.013 58.217 58.200 0.050 0.000 1.064 223 S CB 0.571 63.762 63.200 -0.015 0.000 0.990 223 S HN 0.993 nan 8.310 nan 0.000 0.502 224 T N 1.680 116.334 114.554 0.167 0.000 3.014 224 T HA 0.060 4.410 4.350 0.000 0.000 0.263 224 T C 1.061 175.963 174.700 0.336 0.000 1.078 224 T CA 0.615 62.836 62.100 0.201 0.000 1.135 224 T CB -0.302 68.647 68.868 0.135 0.000 0.895 224 T HN 0.629 nan 8.240 nan 0.000 0.480 225 S N 0.094 115.993 115.700 0.332 0.000 2.738 225 S HA 0.774 5.245 4.470 0.000 0.000 0.284 225 S C 0.622 175.328 174.600 0.177 0.000 1.146 225 S CA -0.458 57.915 58.200 0.288 0.000 0.997 225 S CB 1.261 64.644 63.200 0.305 0.000 1.081 225 S HN 0.544 nan 8.310 nan 0.000 0.553 226 G N -1.076 107.784 108.800 0.100 0.000 3.008 226 G HA2 0.693 4.654 3.960 0.000 0.000 0.181 226 G HA3 0.693 4.654 3.960 0.000 0.000 0.181 226 G C 0.601 175.531 174.900 0.050 0.000 1.309 226 G CA -0.457 44.685 45.100 0.071 0.000 1.009 226 G HN 1.867 nan 8.290 nan 0.000 0.584 227 G N -1.204 107.611 108.800 0.025 0.000 2.645 227 G HA2 0.207 4.167 3.960 0.000 0.000 0.246 227 G HA3 0.207 4.167 3.960 0.000 0.000 0.246 227 G C 1.348 176.251 174.900 0.005 0.000 1.322 227 G CA 1.120 46.228 45.100 0.013 0.000 0.898 227 G HN 1.786 nan 8.290 nan 0.000 0.573 228 A N -0.892 121.934 122.820 0.010 0.000 2.019 228 A HA 0.314 4.634 4.320 0.000 0.000 0.219 228 A C 2.969 180.554 177.584 0.001 0.000 1.164 228 A CA 3.233 55.273 52.037 0.006 0.000 0.644 228 A CB -0.954 18.053 19.000 0.013 0.000 0.805 228 A HN 2.373 nan 8.150 nan 0.000 0.449 229 A N 0.674 123.512 122.820 0.030 0.000 1.865 229 A HA -0.259 4.061 4.320 0.000 0.000 0.217 229 A C 1.996 179.359 177.584 -0.368 0.000 1.191 229 A CA 2.198 54.199 52.037 -0.060 0.000 0.623 229 A CB -0.789 18.311 19.000 0.167 0.000 0.826 229 A HN 0.616 nan 8.150 nan 0.000 0.444 230 N N -0.124 118.479 118.700 -0.162 0.000 2.120 230 N HA -0.090 4.650 4.740 0.000 0.000 0.188 230 N C 1.482 176.899 175.510 -0.156 0.000 1.024 230 N CA 1.739 54.697 53.050 -0.153 0.000 0.852 230 N CB -0.393 38.093 38.487 -0.002 0.000 1.003 230 N HN 0.524 nan 8.380 nan 0.000 0.424 231 I N 0.310 120.818 120.570 -0.103 0.000 2.179 231 I HA -0.254 3.916 4.170 0.000 0.000 0.242 231 I C 1.638 177.695 176.117 -0.098 0.000 1.088 231 I CA 0.905 62.160 61.300 -0.074 0.000 1.357 231 I CB -0.334 37.639 38.000 -0.044 0.000 1.051 231 I HN 0.243 nan 8.210 nan 0.000 0.409 232 N N 0.820 119.441 118.700 -0.132 0.000 2.270 232 N HA 0.048 4.789 4.740 0.000 0.000 0.181 232 N C 1.034 176.416 175.510 -0.212 0.000 1.016 232 N CA 0.689 53.684 53.050 -0.092 0.000 0.870 232 N CB -0.021 38.513 38.487 0.078 0.000 0.979 232 N HN 0.255 nan 8.380 nan 0.000 0.431 236 Q N 0.962 120.800 119.800 0.063 0.000 2.331 236 Q HA 0.172 4.512 4.340 0.000 0.000 0.203 236 Q C 1.907 178.068 176.000 0.269 0.000 0.944 236 Q CA 0.974 56.871 55.803 0.157 0.000 0.892 236 Q CB 0.271 29.149 28.738 0.233 0.000 0.983 236 Q HN 0.334 nan 8.270 nan 0.000 0.482 237 A N 1.442 124.366 122.820 0.173 0.000 1.972 237 A HA -0.190 4.131 4.320 0.000 0.000 0.219 237 A C 1.960 179.650 177.584 0.178 0.000 1.169 237 A CA 1.025 53.177 52.037 0.192 0.000 0.635 237 A CB -0.222 18.807 19.000 0.048 0.000 0.810 237 A HN 0.145 nan 8.150 nan 0.000 0.446 238 R N -0.629 119.921 120.500 0.083 0.000 2.081 238 R HA -0.117 4.223 4.340 0.000 0.000 0.235 238 R C 2.303 178.594 176.300 -0.015 0.000 1.131 238 R CA 1.660 57.778 56.100 0.029 0.000 0.960 238 R CB -1.166 29.135 30.300 0.001 0.000 0.856 238 R HN 0.717 nan 8.270 nan 0.000 0.436 239 E N 0.760 120.911 120.200 -0.083 0.000 2.267 239 E HA -0.144 4.207 4.350 0.000 0.000 0.197 239 E C 1.372 177.720 176.600 -0.419 0.000 0.998 239 E CA 1.309 57.537 56.400 -0.286 0.000 0.830 239 E CB -0.705 28.740 29.700 -0.425 0.000 0.751 239 E HN 0.451 nan 8.360 nan 0.000 0.491 240 F N -0.600 119.340 119.950 -0.016 0.000 2.639 240 F HA 0.462 4.989 4.527 0.000 0.000 0.300 240 F C 1.846 177.632 175.800 -0.023 0.000 1.109 240 F CA 0.216 58.204 58.000 -0.020 0.000 1.335 240 F CB 0.570 39.556 39.000 -0.024 0.000 1.014 240 F HN 0.288 nan 8.300 nan 0.000 0.537 241 G N 1.030 109.877 108.800 0.078 0.000 2.160 241 G HA2 -0.294 3.666 3.960 0.000 0.000 0.251 241 G HA3 -0.294 3.666 3.960 0.000 0.000 0.251 241 G C -0.104 174.825 174.900 0.048 0.000 1.008 241 G CA -0.181 44.946 45.100 0.045 0.000 0.724 241 G HN 0.322 nan 8.290 nan 0.000 0.514 242 L N 1.515 122.776 121.223 0.062 0.000 2.317 242 L HA 0.520 4.860 4.340 0.000 0.000 0.281 242 L C -1.422 175.457 176.870 0.014 0.000 1.024 242 L CA -2.379 52.481 54.840 0.034 0.000 0.810 242 L CB 1.764 43.842 42.059 0.033 0.000 1.240 242 L HN -0.042 nan 8.230 nan 0.000 0.427 243 P HA 0.117 nan 4.420 nan 0.000 0.272 243 P C -0.789 176.517 177.300 0.010 0.000 1.223 243 P CA -0.256 62.841 63.100 -0.005 0.000 0.784 243 P CB 1.468 33.157 31.700 -0.018 0.000 0.923 244 S N 0.957 116.668 115.700 0.017 0.000 2.801 244 S HA 0.380 4.850 4.470 0.000 0.000 0.312 244 S C 1.039 175.654 174.600 0.025 0.000 1.112 244 S CA -0.744 57.468 58.200 0.019 0.000 0.943 244 S CB 1.223 64.435 63.200 0.019 0.000 1.269 244 S HN 0.285 nan 8.310 nan 0.000 0.558 245 K N 0.288 120.700 120.400 0.020 0.000 2.362 245 K HA 0.007 4.327 4.320 0.000 0.000 0.200 245 K C 1.434 178.047 176.600 0.023 0.000 1.046 245 K CA 1.533 57.831 56.287 0.020 0.000 0.952 245 K CB -0.324 32.182 32.500 0.011 0.000 0.753 245 K HN 0.835 nan 8.250 nan 0.000 0.466 246 T N -3.144 111.425 114.554 0.025 0.000 2.975 246 T HA 0.151 4.501 4.350 0.000 0.000 0.257 246 T C 0.301 175.033 174.700 0.053 0.000 1.003 246 T CA -0.464 61.651 62.100 0.024 0.000 0.932 246 T CB 0.409 69.285 68.868 0.013 0.000 1.087 246 T HN -0.076 nan 8.240 nan 0.000 0.512 247 Q N 0.492 120.329 119.800 0.061 0.000 2.289 247 Q HA 0.521 4.861 4.340 0.000 0.000 0.270 247 Q C -1.507 174.522 176.000 0.048 0.000 1.038 247 Q CA -0.709 55.134 55.803 0.067 0.000 0.812 247 Q CB 3.032 31.782 28.738 0.020 0.000 1.300 247 Q HN 0.104 nan 8.270 nan 0.000 0.427 248 K N 1.594 122.016 120.400 0.036 0.000 2.203 248 K HA 0.600 4.920 4.320 0.000 0.000 0.251 248 K C -1.022 175.491 176.600 -0.145 0.000 0.944 248 K CA -0.662 55.578 56.287 -0.078 0.000 0.829 248 K CB 1.913 34.283 32.500 -0.216 0.000 1.125 248 K HN 0.386 nan 8.250 nan 0.000 0.430 249 V N 2.152 121.971 119.914 -0.159 0.000 2.439 249 V HA 0.454 4.574 4.120 0.000 0.000 0.282 249 V C 0.619 176.552 176.094 -0.268 0.000 1.039 249 V CA -0.548 61.647 62.300 -0.174 0.000 0.913 249 V CB 1.250 32.999 31.823 -0.123 0.000 0.983 249 V HN 0.930 nan 8.190 nan 0.000 0.460 250 G N 2.361 110.978 108.800 -0.305 0.000 2.568 250 G HA2 0.808 4.768 3.960 0.000 0.000 0.313 250 G HA3 0.808 4.768 3.960 0.000 0.000 0.313 250 G C -0.329 174.383 174.900 -0.314 0.000 1.227 250 G CA -0.266 44.598 45.100 -0.393 0.000 0.979 250 G HN 1.056 nan 8.290 nan 0.000 0.486 254 D N 7.030 127.427 120.400 -0.005 0.000 2.349 254 D HA 0.273 4.913 4.640 0.000 0.000 0.266 254 D C -0.754 175.554 176.300 0.013 0.000 1.293 254 D CA 0.381 54.301 54.000 -0.134 0.000 0.926 254 D CB 0.406 41.204 40.800 -0.003 0.000 1.090 254 D HN 0.251 nan 8.370 nan 0.000 0.502 255 I N 5.643 126.157 120.570 -0.092 0.000 2.412 255 I HA 0.100 4.270 4.170 0.000 0.000 0.279 255 I C 1.123 177.283 176.117 0.071 0.000 1.063 255 I CA -0.592 60.737 61.300 0.049 0.000 1.193 255 I CB 1.299 39.320 38.000 0.034 0.000 1.370 255 I HN 0.323 nan 8.210 nan 0.000 0.479 256 L N 4.472 125.825 121.223 0.216 0.000 2.046 256 L HA -0.174 4.166 4.340 0.000 0.000 0.208 256 L C 2.575 179.596 176.870 0.252 0.000 1.077 256 L CA 2.486 57.503 54.840 0.294 0.000 0.747 256 L CB -0.518 41.820 42.059 0.465 0.000 0.896 256 L HN 0.783 nan 8.230 nan 0.000 0.432 257 T N -4.695 110.011 114.554 0.254 0.000 2.929 257 T HA -0.147 4.203 4.350 0.000 0.000 0.271 257 T C 1.601 176.328 174.700 0.045 0.000 1.085 257 T CA 1.149 63.368 62.100 0.198 0.000 1.125 257 T CB -0.562 68.424 68.868 0.196 0.000 0.874 257 T HN 0.290 nan 8.240 nan 0.000 0.494 258 D N 1.346 121.750 120.400 0.008 0.000 2.097 258 D HA -0.039 4.601 4.640 0.000 0.000 0.195 258 D C 2.322 178.550 176.300 -0.120 0.000 0.989 258 D CA 0.835 54.807 54.000 -0.047 0.000 0.827 258 D CB -0.511 40.264 40.800 -0.041 0.000 0.966 258 D HN 0.339 nan 8.370 nan 0.000 0.456 259 V N 0.877 120.674 119.914 -0.196 0.000 2.343 259 V HA -0.255 3.865 4.120 0.000 0.000 0.247 259 V C 2.360 178.100 176.094 -0.588 0.000 1.051 259 V CA 1.594 63.647 62.300 -0.412 0.000 1.036 259 V CB -0.475 30.977 31.823 -0.618 0.000 0.654 259 V HN 0.111 nan 8.190 nan 0.000 0.451 260 K N 0.683 120.797 120.400 -0.477 0.000 2.032 260 K HA -0.197 4.123 4.320 0.000 0.000 0.209 260 K C 2.458 178.936 176.600 -0.204 0.000 1.048 260 K CA 2.126 58.213 56.287 -0.333 0.000 0.927 260 K CB -0.710 31.653 32.500 -0.228 0.000 0.712 260 K HN 0.349 nan 8.250 nan 0.000 0.441 261 S N -0.906 114.710 115.700 -0.139 0.000 2.345 261 S HA -0.026 4.444 4.470 0.000 0.000 0.220 261 S C 1.942 176.487 174.600 -0.091 0.000 1.031 261 S CA 1.230 59.377 58.200 -0.088 0.000 0.996 261 S CB -0.505 62.661 63.200 -0.056 0.000 0.882 261 S HN 0.482 nan 8.310 nan 0.000 0.445 262 A N 0.049 122.806 122.820 -0.105 0.000 1.930 262 A HA 0.506 4.826 4.320 0.000 0.000 0.215 262 A C 1.355 178.885 177.584 -0.090 0.000 1.176 262 A CA 1.063 53.050 52.037 -0.083 0.000 0.632 262 A CB -1.212 17.745 19.000 -0.071 0.000 0.819 262 A HN 1.497 nan 8.150 nan 0.000 0.445 263 G N -2.146 106.569 108.800 -0.141 0.000 2.692 263 G HA2 -0.098 3.862 3.960 0.000 0.000 0.686 263 G HA3 -0.098 3.862 3.960 0.000 0.000 0.686 263 G C 0.246 175.093 174.900 -0.088 0.000 1.243 263 G CA -0.247 44.787 45.100 -0.110 0.000 0.782 263 G HN 0.471 nan 8.290 nan 0.000 0.625 264 L N 0.418 121.615 121.223 -0.044 0.000 2.217 264 L HA 0.021 4.361 4.340 0.000 0.000 0.211 264 L C 3.084 179.959 176.870 0.008 0.000 1.107 264 L CA 1.451 56.292 54.840 0.001 0.000 0.783 264 L CB -0.292 41.810 42.059 0.071 0.000 0.919 264 L HN 0.736 nan 8.230 nan 0.000 0.442 265 R N -0.269 120.232 120.500 0.003 0.000 2.103 265 R HA -0.132 4.208 4.340 0.000 0.000 0.242 265 R C 0.945 177.242 176.300 -0.005 0.000 1.142 265 R CA 0.973 57.073 56.100 0.001 0.000 0.960 265 R CB -0.097 30.201 30.300 -0.003 0.000 0.858 265 R HN 0.081 nan 8.270 nan 0.000 0.439 269 G N 1.315 110.104 108.800 -0.019 0.000 2.320 269 G HA2 -0.377 3.583 3.960 0.000 0.000 0.242 269 G HA3 -0.377 3.583 3.960 0.000 0.000 0.242 269 G C 0.170 174.974 174.900 -0.161 0.000 1.033 269 G CA 0.458 45.514 45.100 -0.074 0.000 0.620 269 G HN 0.746 nan 8.290 nan 0.000 0.517 270 Q N 1.432 121.121 119.800 -0.185 0.000 2.311 270 Q HA 0.440 4.780 4.340 0.000 0.000 0.272 270 Q C -0.127 175.485 176.000 -0.646 0.000 1.012 270 Q CA 0.437 56.003 55.803 -0.395 0.000 0.891 270 Q CB 0.224 28.749 28.738 -0.355 0.000 1.201 270 Q HN 0.614 nan 8.270 nan 0.000 0.391 271 E N 2.483 122.233 120.200 -0.749 0.000 2.207 271 E HA 0.430 4.780 4.350 0.000 0.000 0.270 271 E C -1.545 174.544 176.600 -0.851 0.000 0.927 271 E CA -0.499 55.477 56.400 -0.706 0.000 0.799 271 E CB 1.313 30.769 29.700 -0.407 0.000 1.172 271 E HN 0.432 nan 8.360 nan 0.000 0.404 272 Y N -0.360 119.806 120.300 -0.222 0.000 2.588 272 Y HA 0.618 5.168 4.550 0.000 0.000 0.343 272 Y C -0.262 175.527 175.900 -0.185 0.000 1.065 272 Y CA -1.410 56.580 58.100 -0.182 0.000 1.038 272 Y CB 1.461 39.811 38.460 -0.183 0.000 1.297 272 Y HN 0.540 nan 8.280 nan 0.000 0.467 273 A N 0.821 123.659 122.820 0.030 0.000 2.304 273 A HA 0.800 5.120 4.320 0.000 0.000 0.301 273 A C -0.237 177.295 177.584 -0.087 0.000 1.132 273 A CA -0.234 51.771 52.037 -0.053 0.000 0.819 273 A CB 1.205 20.146 19.000 -0.099 0.000 1.094 273 A HN 0.697 nan 8.150 nan 0.000 0.492 274 T N -0.884 113.630 114.554 -0.066 0.000 2.821 274 T HA 0.441 4.791 4.350 0.000 0.000 0.306 274 T C 0.813 175.581 174.700 0.113 0.000 1.313 274 T CA 0.265 62.367 62.100 0.003 0.000 1.012 274 T CB 1.190 70.136 68.868 0.130 0.000 1.298 274 T HN 1.223 nan 8.240 nan 0.000 0.502 275 S N 1.085 116.946 115.700 0.268 0.000 2.517 275 S HA 0.400 4.870 4.470 0.000 0.000 0.214 275 S C -0.033 174.942 174.600 0.625 0.000 0.991 275 S CA -0.343 58.089 58.200 0.387 0.000 0.906 275 S CB -0.061 63.433 63.200 0.490 0.000 0.789 275 S HN 0.633 nan 8.310 nan 0.000 0.513 276 F N 0.637 120.839 119.950 0.419 0.000 2.652 276 F HA 0.556 5.083 4.527 0.000 0.000 0.320 276 F C -2.321 173.708 175.800 0.381 0.000 1.115 276 F CA -1.101 57.114 58.000 0.358 0.000 1.053 276 F CB 0.946 40.109 39.000 0.272 0.000 1.297 276 F HN 0.079 nan 8.300 nan 0.000 0.471 277 Y N 8.165 127.997 120.300 -0.780 0.000 2.373 277 Y HA 0.267 4.817 4.550 0.000 0.000 0.336 277 Y C 0.445 175.734 175.900 -1.019 0.000 0.979 277 Y CA -1.757 55.945 58.100 -0.662 0.000 1.080 277 Y CB 1.036 39.340 38.460 -0.260 0.000 1.190 277 Y HN 0.786 nan 8.280 nan 0.000 0.446 278 W N 4.337 124.949 121.300 -1.145 0.000 2.331 278 W HA -0.184 4.476 4.660 0.000 0.000 0.291 278 W C -0.597 175.494 176.519 -0.713 0.000 1.214 278 W CA 1.307 58.194 57.345 -0.764 0.000 1.228 278 W CB -0.370 28.865 29.460 -0.375 0.000 1.135 278 W HN 0.555 nan 8.180 nan 0.000 0.537 282 D N -0.551 119.839 120.400 -0.017 0.000 2.149 282 D HA -0.081 4.559 4.640 0.000 0.000 0.198 282 D C 1.806 178.132 176.300 0.043 0.000 0.990 282 D CA 1.354 55.361 54.000 0.012 0.000 0.839 282 D CB 0.004 40.814 40.800 0.016 0.000 0.948 282 D HN 0.349 nan 8.370 nan 0.000 0.460 283 R N 0.111 120.641 120.500 0.051 0.000 2.066 283 R HA -0.069 4.271 4.340 0.000 0.000 0.232 283 R C 2.479 178.869 176.300 0.149 0.000 1.131 283 R CA 1.752 57.907 56.100 0.091 0.000 0.955 283 R CB -0.986 29.365 30.300 0.085 0.000 0.851 283 R HN 0.297 nan 8.270 nan 0.000 0.432 284 T N -0.317 114.315 114.554 0.130 0.000 2.720 284 T HA -0.146 4.204 4.350 0.000 0.000 0.268 284 T C 1.993 176.843 174.700 0.250 0.000 1.037 284 T CA 1.013 63.250 62.100 0.229 0.000 1.144 284 T CB -0.236 68.619 68.868 -0.021 0.000 0.864 284 T HN 0.210 nan 8.240 nan 0.000 0.444 285 R N 1.231 121.809 120.500 0.131 0.000 2.096 285 R HA 0.118 4.458 4.340 0.000 0.000 0.235 285 R C 3.016 179.398 176.300 0.136 0.000 1.127 285 R CA 1.288 57.486 56.100 0.164 0.000 0.968 285 R CB -0.708 29.653 30.300 0.101 0.000 0.861 285 R HN 0.567 nan 8.270 nan 0.000 0.440 286 A N 0.933 123.827 122.820 0.122 0.000 1.873 286 A HA -0.193 4.128 4.320 0.000 0.000 0.215 286 A C 1.948 179.596 177.584 0.106 0.000 1.186 286 A CA 1.106 53.201 52.037 0.097 0.000 0.616 286 A CB -0.649 18.407 19.000 0.093 0.000 0.823 286 A HN 0.373 nan 8.150 nan 0.000 0.442 287 F N 1.307 121.266 119.950 0.015 0.000 2.095 287 F HA -0.128 4.399 4.527 0.000 0.000 0.298 287 F C 2.452 178.256 175.800 0.008 0.000 1.104 287 F CA 1.281 59.245 58.000 -0.058 0.000 1.232 287 F CB -0.600 38.319 39.000 -0.136 0.000 0.987 287 F HN 0.238 nan 8.300 nan 0.000 0.475 288 A N 0.182 122.936 122.820 -0.109 0.000 1.933 288 A HA -0.234 4.086 4.320 0.000 0.000 0.218 288 A C 2.349 179.858 177.584 -0.125 0.000 1.175 288 A CA 1.849 53.788 52.037 -0.163 0.000 0.628 288 A CB -0.879 18.174 19.000 0.090 0.000 0.814 288 A HN 0.510 nan 8.150 nan 0.000 0.444 289 K N -0.387 119.969 120.400 -0.073 0.000 2.057 289 K HA -0.143 4.177 4.320 0.000 0.000 0.207 289 K C 2.256 178.830 176.600 -0.044 0.000 1.049 289 K CA 1.331 57.584 56.287 -0.057 0.000 0.931 289 K CB -0.163 32.313 32.500 -0.039 0.000 0.714 289 K HN 0.457 nan 8.250 nan 0.000 0.440 290 R N -0.557 119.891 120.500 -0.088 0.000 2.081 290 R HA -0.142 4.198 4.340 0.000 0.000 0.235 290 R C 2.251 178.469 176.300 -0.137 0.000 1.131 290 R CA 1.715 57.756 56.100 -0.099 0.000 0.960 290 R CB -0.400 29.844 30.300 -0.093 0.000 0.856 290 R HN 0.233 nan 8.270 nan 0.000 0.436 291 F N 0.115 119.825 119.950 -0.401 0.000 2.113 291 F HA -0.219 4.308 4.527 0.000 0.000 0.297 291 F C 2.167 177.811 175.800 -0.260 0.000 1.103 291 F CA 1.245 59.002 58.000 -0.404 0.000 1.248 291 F CB -0.363 38.263 39.000 -0.623 0.000 0.999 291 F HN -0.058 nan 8.300 nan 0.000 0.475 292 Y N 0.872 121.089 120.300 -0.138 0.000 2.165 292 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 292 Y C 2.421 178.187 175.900 -0.224 0.000 1.155 292 Y CA 1.629 59.610 58.100 -0.199 0.000 1.164 292 Y CB -0.904 37.437 38.460 -0.200 0.000 0.978 292 Y HN 0.117 nan 8.280 nan 0.000 0.513 293 A N 0.141 122.962 122.820 0.001 0.000 2.032 293 A HA -0.150 4.170 4.320 0.000 0.000 0.221 293 A C 1.535 179.012 177.584 -0.178 0.000 1.165 293 A CA 1.304 53.309 52.037 -0.053 0.000 0.645 293 A CB -0.474 18.502 19.000 -0.040 0.000 0.807 293 A HN 0.434 nan 8.150 nan 0.000 0.453 300 T N -0.687 113.825 114.554 -0.070 0.000 2.816 300 T HA 0.215 4.565 4.350 0.000 0.000 0.282 300 T C 1.406 176.264 174.700 0.264 0.000 0.993 300 T CA 0.050 62.268 62.100 0.197 0.000 0.994 300 T CB 0.532 69.513 68.868 0.188 0.000 1.025 300 T HN 0.497 nan 8.240 nan 0.000 0.529 301 N N 1.792 120.745 118.700 0.421 0.000 2.205 301 N HA -0.181 4.559 4.740 0.000 0.000 0.186 301 N C 1.220 176.849 175.510 0.199 0.000 1.015 301 N CA 1.335 54.634 53.050 0.415 0.000 0.862 301 N CB -0.923 37.885 38.487 0.536 0.000 0.986 301 N HN 0.607 nan 8.380 nan 0.000 0.429 302 N N 0.918 119.723 118.700 0.174 0.000 2.084 302 N HA -0.138 4.602 4.740 0.000 0.000 0.190 302 N C 1.689 177.249 175.510 0.082 0.000 1.030 302 N CA 1.287 54.402 53.050 0.109 0.000 0.849 302 N CB -0.391 38.165 38.487 0.115 0.000 1.012 302 N HN 0.527 nan 8.380 nan 0.000 0.423 303 Q N 0.648 120.486 119.800 0.063 0.000 2.084 303 Q HA 0.030 4.370 4.340 0.000 0.000 0.202 303 Q C 2.175 178.184 176.000 0.014 0.000 0.978 303 Q CA 1.539 57.374 55.803 0.054 0.000 0.844 303 Q CB -0.161 28.576 28.738 -0.001 0.000 0.898 303 Q HN 0.400 nan 8.270 nan 0.000 0.426 304 A N 0.825 123.556 122.820 -0.149 0.000 1.902 304 A HA -0.122 4.198 4.320 0.000 0.000 0.217 304 A C 2.290 179.770 177.584 -0.174 0.000 1.181 304 A CA 1.620 53.430 52.037 -0.378 0.000 0.623 304 A CB -1.247 16.971 19.000 -1.303 0.000 0.818 304 A HN 0.487 nan 8.150 nan 0.000 0.443 305 G N -0.546 108.228 108.800 -0.043 0.000 2.440 305 G HA2 -0.005 3.955 3.960 0.000 0.000 0.218 305 G HA3 -0.005 3.955 3.960 0.000 0.000 0.218 305 G C 1.524 176.497 174.900 0.122 0.000 1.154 305 G CA 1.293 46.440 45.100 0.078 0.000 0.767 305 G HN 0.711 nan 8.290 nan 0.000 0.552 306 G N -0.052 108.813 108.800 0.108 0.000 2.418 306 G HA2 -0.274 3.686 3.960 0.000 0.000 0.217 306 G HA3 -0.274 3.686 3.960 0.000 0.000 0.217 306 G C 1.604 176.483 174.900 -0.035 0.000 1.158 306 G CA 1.184 46.341 45.100 0.095 0.000 0.771 306 G HN 0.457 nan 8.290 nan 0.000 0.545 307 Y N 1.810 122.056 120.300 -0.091 0.000 2.081 307 Y HA -0.196 4.354 4.550 0.000 0.000 0.280 307 Y C 3.101 178.884 175.900 -0.196 0.000 1.163 307 Y CA 2.207 60.224 58.100 -0.138 0.000 1.135 307 Y CB -0.683 37.686 38.460 -0.151 0.000 0.970 307 Y HN 0.230 nan 8.280 nan 0.000 0.498 308 S N 0.000 115.554 115.700 -0.244 0.000 2.368 308 S HA -0.176 4.295 4.470 0.000 0.000 0.225 308 S C 2.255 176.695 174.600 -0.268 0.000 1.030 308 S CA 1.309 59.357 58.200 -0.253 0.000 0.999 308 S CB -0.959 62.270 63.200 0.048 0.000 0.844 308 S HN 0.681 nan 8.310 nan 0.000 0.459 309 A N 1.540 124.214 122.820 -0.242 0.000 1.865 309 A HA 0.116 4.436 4.320 0.000 0.000 0.217 309 A C 2.499 179.661 177.584 -0.703 0.000 1.191 309 A CA 2.065 53.655 52.037 -0.746 0.000 0.623 309 A CB -1.512 17.275 19.000 -0.354 0.000 0.826 309 A HN 0.784 nan 8.150 nan 0.000 0.444 310 A N -0.709 121.754 122.820 -0.595 0.000 1.902 310 A HA -0.018 4.302 4.320 0.000 0.000 0.217 310 A C 2.157 179.477 177.584 -0.440 0.000 1.181 310 A CA 1.745 53.351 52.037 -0.718 0.000 0.623 310 A CB -0.665 17.753 19.000 -0.970 0.000 0.818 310 A HN 0.694 nan 8.150 nan 0.000 0.443 311 L N -0.398 120.515 121.223 -0.518 0.000 1.970 311 L HA -0.221 4.120 4.340 0.000 0.000 0.212 311 L C 2.442 179.148 176.870 -0.272 0.000 1.071 311 L CA 2.369 56.951 54.840 -0.429 0.000 0.751 311 L CB -0.619 41.059 42.059 -0.636 0.000 0.889 311 L HN 0.378 nan 8.230 nan 0.000 0.432 312 Q N -1.494 118.129 119.800 -0.295 0.000 2.167 312 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 312 Q C 2.147 178.087 176.000 -0.101 0.000 0.970 312 Q CA 1.768 57.472 55.803 -0.165 0.000 0.855 312 Q CB -0.728 27.848 28.738 -0.271 0.000 0.911 312 Q HN 0.690 nan 8.270 nan 0.000 0.438 313 Y N 1.263 121.370 120.300 -0.323 0.000 2.145 313 Y HA -0.168 4.382 4.550 0.000 0.000 0.286 313 Y C 2.006 177.857 175.900 -0.081 0.000 1.145 313 Y CA 1.289 59.286 58.100 -0.171 0.000 1.148 313 Y CB -0.346 37.948 38.460 -0.278 0.000 0.981 313 Y HN -0.013 nan 8.280 nan 0.000 0.507 314 L N 0.089 121.195 121.223 -0.194 0.000 2.093 314 L HA -0.194 4.146 4.340 0.000 0.000 0.208 314 L C 2.473 179.216 176.870 -0.213 0.000 1.085 314 L CA 1.466 56.162 54.840 -0.239 0.000 0.755 314 L CB -0.518 41.469 42.059 -0.120 0.000 0.904 314 L HN 0.106 nan 8.230 nan 0.000 0.435 315 K N 0.047 120.362 120.400 -0.141 0.000 2.147 315 K HA -0.140 4.180 4.320 0.000 0.000 0.205 315 K C 2.197 178.726 176.600 -0.120 0.000 1.049 315 K CA 1.267 57.503 56.287 -0.086 0.000 0.936 315 K CB -0.155 32.341 32.500 -0.006 0.000 0.722 315 K HN 0.301 nan 8.250 nan 0.000 0.446 316 A N 1.024 123.764 122.820 -0.134 0.000 1.855 316 A HA -0.103 4.217 4.320 0.000 0.000 0.215 316 A C 2.361 179.683 177.584 -0.437 0.000 1.191 316 A CA 1.185 53.053 52.037 -0.283 0.000 0.613 316 A CB -0.679 18.323 19.000 0.003 0.000 0.829 316 A HN 0.042 nan 8.150 nan 0.000 0.442 317 V N 1.289 120.960 119.914 -0.405 0.000 2.250 317 V HA -0.329 3.791 4.120 0.000 0.000 0.250 317 V C 2.347 178.284 176.094 -0.262 0.000 1.060 317 V CA 2.369 64.458 62.300 -0.352 0.000 1.030 317 V CB -0.997 30.578 31.823 -0.414 0.000 0.643 317 V HN 0.566 nan 8.190 nan 0.000 0.445 318 N N 0.041 118.602 118.700 -0.232 0.000 2.244 318 N HA -0.085 4.655 4.740 0.000 0.000 0.183 318 N C 1.812 177.216 175.510 -0.177 0.000 1.016 318 N CA 1.569 54.520 53.050 -0.165 0.000 0.866 318 N CB -0.417 37.996 38.487 -0.124 0.000 0.980 318 N HN 0.523 nan 8.380 nan 0.000 0.430 319 A N 1.219 123.886 122.820 -0.256 0.000 1.897 319 A HA -0.030 4.290 4.320 0.000 0.000 0.215 319 A C 2.059 179.470 177.584 -0.288 0.000 1.181 319 A CA 0.971 52.846 52.037 -0.270 0.000 0.620 319 A CB -0.479 18.291 19.000 -0.383 0.000 0.821 319 A HN 0.437 nan 8.150 nan 0.000 0.443 320 I N -4.565 115.778 120.570 -0.379 0.000 3.860 320 I HA 0.436 4.606 4.170 0.000 0.000 0.319 320 I C 1.192 177.219 176.117 -0.151 0.000 1.279 320 I CA 0.624 61.774 61.300 -0.251 0.000 1.220 320 I CB -0.154 37.686 38.000 -0.266 0.000 1.027 320 I HN 0.351 nan 8.210 nan 0.000 0.428 321 G N 1.915 110.626 108.800 -0.149 0.000 2.221 321 G HA2 -0.283 3.677 3.960 0.000 0.000 0.265 321 G HA3 -0.283 3.677 3.960 0.000 0.000 0.265 321 G C 0.111 174.963 174.900 -0.080 0.000 1.041 321 G CA 0.558 45.599 45.100 -0.099 0.000 0.807 321 G HN 0.782 nan 8.290 nan 0.000 0.502 322 S N -1.196 114.447 115.700 -0.095 0.000 2.537 322 S HA 0.649 5.119 4.470 0.000 0.000 0.270 322 S C 0.567 175.128 174.600 -0.066 0.000 1.142 322 S CA 0.178 58.342 58.200 -0.060 0.000 0.870 322 S CB 1.104 64.281 63.200 -0.038 0.000 1.112 322 S HN 0.827 nan 8.310 nan 0.000 0.466 323 K N 1.684 122.072 120.400 -0.020 0.000 2.399 323 K HA 0.238 4.558 4.320 0.000 0.000 0.204 323 K C -0.057 176.592 176.600 0.082 0.000 1.023 323 K CA -0.501 55.800 56.287 0.024 0.000 1.127 323 K CB 0.028 32.566 32.500 0.063 0.000 0.856 323 K HN 0.481 nan 8.250 nan 0.000 0.514 324 D N 3.580 124.012 120.400 0.054 0.000 2.451 324 D HA -0.006 4.634 4.640 0.000 0.000 0.254 324 D C -1.260 175.104 176.300 0.106 0.000 1.204 324 D CA -1.578 52.464 54.000 0.069 0.000 0.896 324 D CB 1.380 42.208 40.800 0.046 0.000 1.136 324 D HN 0.067 nan 8.370 nan 0.000 0.499 325 P HA -0.177 nan 4.420 nan 0.000 0.216 325 P C 1.006 178.371 177.300 0.108 0.000 1.150 325 P CA 1.311 64.509 63.100 0.164 0.000 0.837 325 P CB 0.385 32.201 31.700 0.194 0.000 0.786 326 Q N 0.155 120.000 119.800 0.075 0.000 2.119 326 Q HA -0.085 4.255 4.340 0.000 0.000 0.201 326 Q C 2.222 178.288 176.000 0.110 0.000 0.972 326 Q CA 1.495 57.316 55.803 0.030 0.000 0.847 326 Q CB -0.548 28.209 28.738 0.031 0.000 0.903 326 Q HN 0.333 nan 8.270 nan 0.000 0.433 327 K N -0.274 120.186 120.400 0.100 0.000 2.062 327 K HA -0.033 4.287 4.320 0.000 0.000 0.205 327 K C 2.045 178.724 176.600 0.131 0.000 1.051 327 K CA 1.126 57.471 56.287 0.097 0.000 0.941 327 K CB -0.050 32.482 32.500 0.054 0.000 0.719 327 K HN 0.021 nan 8.250 nan 0.000 0.440 328 V N 1.344 121.339 119.914 0.136 0.000 2.295 328 V HA -0.256 3.864 4.120 0.000 0.000 0.246 328 V C 2.009 178.263 176.094 0.267 0.000 1.049 328 V CA 1.754 64.159 62.300 0.176 0.000 1.024 328 V CB -0.520 31.416 31.823 0.189 0.000 0.648 328 V HN 0.211 nan 8.190 nan 0.000 0.447 329 F N 1.432 121.435 119.950 0.088 0.000 2.095 329 F HA -0.183 4.344 4.527 0.000 0.000 0.298 329 F C 2.328 178.167 175.800 0.064 0.000 1.104 329 F CA 1.606 59.631 58.000 0.043 0.000 1.232 329 F CB -0.579 38.360 39.000 -0.102 0.000 0.987 329 F HN 0.070 nan 8.300 nan 0.000 0.475 330 A N -0.476 122.433 122.820 0.147 0.000 1.883 330 A HA -0.300 4.021 4.320 0.000 0.000 0.217 330 A C 2.145 179.731 177.584 0.004 0.000 1.186 330 A CA 1.923 53.987 52.037 0.045 0.000 0.624 330 A CB -1.777 17.286 19.000 0.105 0.000 0.822 330 A HN 0.677 nan 8.150 nan 0.000 0.444 331 Y N 0.315 120.599 120.300 -0.027 0.000 2.200 331 Y HA -0.109 4.441 4.550 0.000 0.000 0.290 331 Y C 1.929 177.811 175.900 -0.030 0.000 1.137 331 Y CA 1.760 59.846 58.100 -0.024 0.000 1.163 331 Y CB -0.272 38.188 38.460 0.000 0.000 0.988 331 Y HN 0.201 nan 8.280 nan 0.000 0.518 332 L N 0.413 121.685 121.223 0.081 0.000 2.127 332 L HA -0.238 4.102 4.340 0.000 0.000 0.211 332 L C 2.112 178.930 176.870 -0.086 0.000 1.089 332 L CA 1.509 56.414 54.840 0.107 0.000 0.757 332 L CB -0.475 41.735 42.059 0.252 0.000 0.899 332 L HN 0.189 nan 8.230 nan 0.000 0.434 333 K N -0.548 119.705 120.400 -0.245 0.000 2.515 333 K HA -0.080 4.240 4.320 0.000 0.000 0.196 333 K C 1.641 178.082 176.600 -0.264 0.000 1.038 333 K CA 1.420 57.547 56.287 -0.266 0.000 0.967 333 K CB -0.101 32.219 32.500 -0.300 0.000 0.780 333 K HN 0.459 nan 8.250 nan 0.000 0.483 334 T N -1.970 112.382 114.554 -0.335 0.000 3.054 334 T HA 0.198 4.548 4.350 0.000 0.000 0.255 334 T C 0.540 175.002 174.700 -0.396 0.000 1.035 334 T CA -0.386 61.516 62.100 -0.330 0.000 0.941 334 T CB 0.194 68.870 68.868 -0.319 0.000 1.026 334 T HN -0.198 nan 8.240 nan 0.000 0.533 335 I N 1.896 122.155 120.570 -0.518 0.000 2.437 335 I HA 0.443 4.613 4.170 0.000 0.000 0.298 335 I C 0.076 175.766 176.117 -0.711 0.000 0.984 335 I CA -1.469 59.491 61.300 -0.567 0.000 1.214 335 I CB 1.532 39.202 38.000 -0.551 0.000 1.365 335 I HN 0.097 nan 8.210 nan 0.000 0.469 336 K N 5.421 125.538 120.400 -0.471 0.000 2.262 336 K HA 0.403 4.723 4.320 0.000 0.000 0.282 336 K C -1.098 175.298 176.600 -0.341 0.000 1.066 336 K CA -0.318 55.732 56.287 -0.395 0.000 0.901 336 K CB 0.591 32.984 32.500 -0.178 0.000 1.089 336 K HN 0.174 nan 8.250 nan 0.000 0.476 337 F N 1.830 121.774 119.950 -0.010 0.000 2.438 337 F HA 0.134 4.661 4.527 0.000 0.000 0.356 337 F C 0.580 176.369 175.800 -0.017 0.000 1.099 337 F CA -0.742 57.264 58.000 0.010 0.000 1.185 337 F CB 0.658 39.686 39.000 0.048 0.000 1.115 337 F HN 0.463 nan 8.300 nan 0.000 0.526 338 D N 2.037 122.536 120.400 0.165 0.000 2.714 338 D HA 0.158 4.798 4.640 0.000 0.000 0.264 338 D C -1.103 175.249 176.300 0.087 0.000 1.231 338 D CA -0.464 53.574 54.000 0.062 0.000 0.802 338 D CB 0.112 40.910 40.800 -0.003 0.000 1.319 338 D HN 0.514 nan 8.370 nan 0.000 0.528 339 D N -0.413 120.052 120.400 0.107 0.000 2.616 339 D HA 0.543 5.183 4.640 0.000 0.000 0.260 339 D C 1.454 177.817 176.300 0.106 0.000 1.158 339 D CA -0.503 53.560 54.000 0.106 0.000 1.085 339 D CB 0.369 41.228 40.800 0.098 0.000 1.222 339 D HN 0.013 nan 8.370 nan 0.000 0.626 340 A N -0.811 122.077 122.820 0.113 0.000 2.024 340 A HA -0.018 4.302 4.320 0.000 0.000 0.220 340 A C 1.856 179.509 177.584 0.115 0.000 1.164 340 A CA 1.751 53.841 52.037 0.088 0.000 0.643 340 A CB -0.707 18.307 19.000 0.022 0.000 0.806 340 A HN 0.334 nan 8.150 nan 0.000 0.451 341 V N -1.719 118.230 119.914 0.059 0.000 2.743 341 V HA 0.042 4.163 4.120 0.000 0.000 0.237 341 V C 0.926 177.130 176.094 0.184 0.000 1.113 341 V CA 1.292 63.652 62.300 0.099 0.000 1.141 341 V CB -0.237 31.480 31.823 -0.178 0.000 0.873 341 V HN 0.354 nan 8.190 nan 0.000 0.486 342 T N 3.621 118.241 114.554 0.111 0.000 2.743 342 T HA 0.466 4.816 4.350 0.000 0.000 0.293 342 T C -0.224 174.545 174.700 0.115 0.000 0.945 342 T CA -0.247 61.909 62.100 0.094 0.000 1.030 342 T CB 0.520 69.391 68.868 0.006 0.000 0.912 342 T HN 0.079 nan 8.240 nan 0.000 0.483 343 R N 1.766 122.343 120.500 0.128 0.000 2.599 343 R HA 0.312 4.653 4.340 0.000 0.000 0.295 343 R C 0.034 176.372 176.300 0.062 0.000 0.963 343 R CA -0.904 55.232 56.100 0.060 0.000 0.883 343 R CB 0.601 31.000 30.300 0.163 0.000 1.171 343 R HN 0.886 nan 8.270 nan 0.000 0.450 344 H N -0.854 118.270 119.070 0.091 0.000 2.594 344 H HA -0.172 4.384 4.556 0.000 0.000 0.316 344 H C 0.685 176.028 175.328 0.025 0.000 1.107 344 H CA 1.075 57.151 56.048 0.047 0.000 1.133 344 H CB -1.006 28.781 29.762 0.041 0.000 1.459 344 H HN 0.827 nan 8.280 nan 0.000 0.411 345 G N 0.718 109.588 108.800 0.116 0.000 2.390 345 G HA2 0.510 4.470 3.960 0.000 0.000 0.270 345 G HA3 0.510 4.470 3.960 0.000 0.000 0.270 345 G C 0.073 175.011 174.900 0.064 0.000 1.211 345 G CA 0.173 45.357 45.100 0.140 0.000 0.842 345 G HN 0.384 nan 8.290 nan 0.000 0.519 346 T N -0.757 113.805 114.554 0.015 0.000 2.900 346 T HA 0.535 4.886 4.350 0.000 0.000 0.303 346 T C -0.964 173.766 174.700 0.049 0.000 1.142 346 T CA -0.851 61.188 62.100 -0.101 0.000 1.007 346 T CB 1.931 70.710 68.868 -0.148 0.000 1.156 346 T HN 0.437 nan 8.240 nan 0.000 0.490 347 L N 2.291 123.575 121.223 0.101 0.000 2.257 347 L HA 0.514 4.854 4.340 0.000 0.000 0.290 347 L C 0.484 177.335 176.870 -0.031 0.000 1.044 347 L CA -0.441 54.472 54.840 0.121 0.000 0.810 347 L CB 0.496 42.702 42.059 0.245 0.000 1.193 347 L HN 0.622 nan 8.230 nan 0.000 0.425 348 R N 5.205 125.690 120.500 -0.026 0.000 2.707 348 R HA 0.173 4.513 4.340 0.000 0.000 0.270 348 R C -1.539 174.755 176.300 -0.011 0.000 1.083 348 R CA -1.264 54.820 56.100 -0.026 0.000 1.182 348 R CB 0.007 30.302 30.300 -0.008 0.000 1.084 348 R HN 0.478 nan 8.270 nan 0.000 0.528 349 P HA -0.145 nan 4.420 nan 0.000 0.217 349 P C 0.986 178.395 177.300 0.181 0.000 1.148 349 P CA 1.379 64.510 63.100 0.050 0.000 0.828 349 P CB 0.078 31.804 31.700 0.043 0.000 0.783 350 G N -1.922 106.964 108.800 0.144 0.000 2.813 350 G HA2 0.224 4.184 3.960 0.000 0.000 0.209 350 G HA3 0.224 4.184 3.960 0.000 0.000 0.209 350 G C 1.074 176.099 174.900 0.208 0.000 1.150 350 G CA 0.510 45.705 45.100 0.159 0.000 0.785 350 G HN 0.439 nan 8.290 nan 0.000 0.535 351 G N -0.749 108.204 108.800 0.255 0.000 2.163 351 G HA2 -0.215 3.745 3.960 0.000 0.000 0.213 351 G HA3 -0.215 3.745 3.960 0.000 0.000 0.213 351 G C 0.353 175.347 174.900 0.156 0.000 0.991 351 G CA 0.095 45.366 45.100 0.285 0.000 0.653 351 G HN 0.645 nan 8.290 nan 0.000 0.518 352 R N 0.708 121.266 120.500 0.097 0.000 2.202 352 R HA 0.645 4.985 4.340 0.000 0.000 0.334 352 R C 0.293 176.569 176.300 -0.041 0.000 1.036 352 R CA -1.215 54.912 56.100 0.046 0.000 0.878 352 R CB 0.361 30.693 30.300 0.053 0.000 1.067 352 R HN 0.516 nan 8.270 nan 0.000 0.457 353 L N 6.062 127.232 121.223 -0.089 0.000 2.462 353 L HA 0.244 4.584 4.340 0.000 0.000 0.272 353 L C -0.533 175.968 176.870 -0.614 0.000 1.166 353 L CA 0.153 54.828 54.840 -0.274 0.000 0.880 353 L CB 0.737 42.467 42.059 -0.548 0.000 1.142 353 L HN 0.536 nan 8.230 nan 0.000 0.473 354 V N 4.073 123.617 119.914 -0.616 0.000 2.547 354 V HA 0.949 5.069 4.120 0.000 0.000 0.299 354 V C -0.440 175.348 176.094 -0.511 0.000 1.040 354 V CA -0.548 61.133 62.300 -1.032 0.000 0.913 354 V CB 1.618 33.095 31.823 -0.577 0.000 0.992 354 V HN 1.070 nan 8.190 nan 0.000 0.449 355 R N 1.217 121.506 120.500 -0.351 0.000 2.712 355 R HA 0.562 4.902 4.340 0.000 0.000 0.272 355 R C -1.217 175.176 176.300 0.155 0.000 1.032 355 R CA -0.876 55.219 56.100 -0.008 0.000 0.874 355 R CB 0.642 30.928 30.300 -0.023 0.000 1.256 355 R HN 0.536 nan 8.270 nan 0.000 0.468 359 L N 3.943 125.220 121.223 0.090 0.000 2.264 359 L HA 0.814 5.155 4.340 0.000 0.000 0.289 359 L C -0.589 176.246 176.870 -0.059 0.000 1.044 359 L CA -0.659 54.174 54.840 -0.013 0.000 0.807 359 L CB 0.966 43.005 42.059 -0.034 0.000 1.192 359 L HN 0.500 nan 8.230 nan 0.000 0.425 360 V N 2.796 122.608 119.914 -0.170 0.000 2.483 360 V HA 0.675 4.795 4.120 0.000 0.000 0.295 360 V C -0.292 175.613 176.094 -0.316 0.000 1.035 360 V CA -0.896 61.203 62.300 -0.336 0.000 0.896 360 V CB 1.530 32.900 31.823 -0.756 0.000 0.986 360 V HN 0.838 nan 8.190 nan 0.000 0.447 361 R N 3.543 123.923 120.500 -0.199 0.000 2.343 361 R HA 0.751 5.091 4.340 0.000 0.000 0.320 361 R C 0.152 176.512 176.300 0.100 0.000 0.956 361 R CA -0.138 55.901 56.100 -0.101 0.000 0.836 361 R CB 1.433 31.685 30.300 -0.079 0.000 1.151 361 R HN 1.196 nan 8.270 nan 0.000 0.450 362 A N 4.564 127.500 122.820 0.194 0.000 2.548 362 A HA 0.100 4.420 4.320 0.000 0.000 0.247 362 A C -0.237 177.443 177.584 0.159 0.000 1.067 362 A CA 0.222 52.446 52.037 0.312 0.000 0.757 362 A CB 0.126 19.292 19.000 0.277 0.000 0.996 362 A HN 0.786 nan 8.150 nan 0.000 0.504 363 K N 1.873 122.376 120.400 0.171 0.000 2.180 363 K HA 0.173 4.493 4.320 0.000 0.000 0.251 363 K C -0.035 176.616 176.600 0.085 0.000 1.014 363 K CA -0.255 56.099 56.287 0.112 0.000 0.913 363 K CB 0.632 33.205 32.500 0.123 0.000 1.008 363 K HN 0.664 nan 8.250 nan 0.000 0.490 364 K N 2.338 122.773 120.400 0.059 0.000 2.382 364 K HA 0.003 4.323 4.320 0.000 0.000 0.275 364 K C -1.681 174.951 176.600 0.054 0.000 1.009 364 K CA -1.318 54.995 56.287 0.045 0.000 0.970 364 K CB 0.357 32.875 32.500 0.031 0.000 0.934 364 K HN 0.354 nan 8.250 nan 0.000 0.479 365 P HA -0.265 nan 4.420 nan 0.000 0.216 365 P C 0.986 178.312 177.300 0.043 0.000 1.150 365 P CA 1.505 64.635 63.100 0.050 0.000 0.837 365 P CB 0.046 31.766 31.700 0.034 0.000 0.786 366 E N 0.102 120.321 120.200 0.032 0.000 2.267 366 E HA -0.200 4.150 4.350 0.000 0.000 0.197 366 E C 0.701 177.319 176.600 0.030 0.000 0.998 366 E CA 1.176 57.592 56.400 0.026 0.000 0.830 366 E CB -0.809 28.903 29.700 0.020 0.000 0.751 366 E HN 0.231 nan 8.360 nan 0.000 0.491 367 D N 0.826 121.249 120.400 0.038 0.000 2.350 367 D HA -0.030 4.610 4.640 0.000 0.000 0.213 367 D C 0.330 176.660 176.300 0.049 0.000 1.031 367 D CA 0.170 54.194 54.000 0.040 0.000 0.861 367 D CB 0.086 40.911 40.800 0.042 0.000 0.926 367 D HN 0.299 nan 8.370 nan 0.000 0.520 368 Q N 0.895 120.730 119.800 0.058 0.000 2.286 368 Q HA 0.240 4.580 4.340 0.000 0.000 0.267 368 Q C 0.859 176.884 176.000 0.041 0.000 1.028 368 Q CA 0.132 55.972 55.803 0.062 0.000 0.901 368 Q CB 0.833 29.618 28.738 0.078 0.000 1.183 368 Q HN 0.044 nan 8.270 nan 0.000 0.392 369 K N 2.606 123.031 120.400 0.042 0.000 2.354 369 K HA 0.313 4.633 4.320 0.000 0.000 0.194 369 K C 0.311 176.928 176.600 0.029 0.000 1.038 369 K CA 0.807 57.115 56.287 0.034 0.000 1.052 369 K CB 1.115 33.638 32.500 0.038 0.000 0.861 369 K HN 0.823 nan 8.250 nan 0.000 0.535 370 G N -0.215 108.601 108.800 0.026 0.000 2.550 370 G HA2 0.424 4.384 3.960 0.000 0.000 0.293 370 G HA3 0.424 4.384 3.960 0.000 0.000 0.293 370 G C -2.036 172.840 174.900 -0.041 0.000 1.402 370 G CA -0.540 44.565 45.100 0.007 0.000 0.784 370 G HN 0.060 nan 8.290 nan 0.000 0.482 371 D N -0.656 119.710 120.400 -0.057 0.000 2.443 371 D HA 0.168 4.809 4.640 0.000 0.000 0.239 371 D C 0.367 176.585 176.300 -0.137 0.000 1.136 371 D CA 0.914 54.813 54.000 -0.169 0.000 0.879 371 D CB 0.332 41.079 40.800 -0.087 0.000 1.195 371 D HN 0.625 nan 8.370 nan 0.000 0.443 372 W N -1.014 119.977 121.300 -0.514 0.000 2.323 372 W HA -0.244 4.416 4.660 0.000 0.000 0.261 372 W C 0.358 176.666 176.519 -0.351 0.000 1.029 372 W CA 0.245 57.200 57.345 -0.649 0.000 0.499 372 W CB -1.651 27.587 29.460 -0.371 0.000 2.045 372 W HN 0.364 nan 8.180 nan 0.000 1.374 373 D N 0.324 120.650 120.400 -0.123 0.000 2.551 373 D HA 0.129 4.769 4.640 0.000 0.000 0.223 373 D C 0.595 176.910 176.300 0.024 0.000 1.144 373 D CA 0.277 54.356 54.000 0.132 0.000 1.025 373 D CB -0.223 40.655 40.800 0.130 0.000 1.085 373 D HN 0.126 nan 8.370 nan 0.000 0.506 374 Y N 1.309 121.722 120.300 0.189 0.000 2.498 374 Y HA 0.218 4.769 4.550 0.000 0.000 0.259 374 Y C -0.284 175.535 175.900 -0.135 0.000 1.086 374 Y CA -0.092 57.952 58.100 -0.092 0.000 1.287 374 Y CB 0.087 38.339 38.460 -0.347 0.000 1.146 374 Y HN 0.170 nan 8.280 nan 0.000 0.523 375 Y N -0.179 120.162 120.300 0.068 0.000 2.570 375 Y HA 0.481 5.031 4.550 0.000 0.000 0.345 375 Y C -0.422 175.383 175.900 -0.157 0.000 1.014 375 Y CA -2.549 55.414 58.100 -0.228 0.000 1.063 375 Y CB 1.035 39.010 38.460 -0.808 0.000 1.272 375 Y HN -0.206 nan 8.280 nan 0.000 0.477 376 D N 0.755 121.187 120.400 0.054 0.000 2.256 376 D HA 0.377 5.017 4.640 0.000 0.000 0.246 376 D C -0.848 175.415 176.300 -0.063 0.000 1.042 376 D CA -0.448 53.554 54.000 0.004 0.000 0.841 376 D CB 2.794 43.600 40.800 0.011 0.000 1.223 376 D HN 0.163 nan 8.370 nan 0.000 0.470 377 V N 2.366 122.245 119.914 -0.058 0.000 2.479 377 V HA 0.028 4.148 4.120 0.000 0.000 0.281 377 V C 1.469 177.548 176.094 -0.025 0.000 1.031 377 V CA -0.032 62.231 62.300 -0.062 0.000 1.038 377 V CB 0.990 32.761 31.823 -0.087 0.000 0.981 377 V HN 0.527 nan 8.190 nan 0.000 0.478 378 V N 1.756 121.660 119.914 -0.017 0.000 3.477 378 V HA 0.832 4.952 4.120 0.000 0.000 0.297 378 V C 0.431 176.538 176.094 0.022 0.000 1.433 378 V CA 0.553 62.850 62.300 -0.003 0.000 1.052 378 V CB 0.151 31.959 31.823 -0.024 0.000 0.895 378 V HN 0.943 nan 8.190 nan 0.000 0.438 379 A N -0.578 122.272 122.820 0.051 0.000 2.605 379 A HA 0.785 5.105 4.320 0.000 0.000 0.294 379 A C -0.581 177.088 177.584 0.140 0.000 1.062 379 A CA -0.195 51.886 52.037 0.072 0.000 0.682 379 A CB 1.570 20.597 19.000 0.045 0.000 1.278 379 A HN 0.176 nan 8.150 nan 0.000 0.410 380 T N 2.331 116.966 114.554 0.136 0.000 2.881 380 T HA 0.544 4.895 4.350 0.000 0.000 0.291 380 T C -0.784 173.953 174.700 0.063 0.000 0.990 380 T CA -0.270 61.938 62.100 0.180 0.000 0.976 380 T CB 0.707 69.729 68.868 0.258 0.000 0.970 380 T HN 0.455 nan 8.240 nan 0.000 0.438 381 I N 2.928 123.492 120.570 -0.009 0.000 2.378 381 I HA 0.411 4.581 4.170 0.000 0.000 0.291 381 I C 1.217 177.321 176.117 -0.022 0.000 0.992 381 I CA -0.626 60.662 61.300 -0.020 0.000 1.154 381 I CB 0.991 38.968 38.000 -0.038 0.000 1.315 381 I HN 0.727 nan 8.210 nan 0.000 0.448 382 G N 7.523 116.318 108.800 -0.008 0.000 2.664 382 G HA2 0.248 4.208 3.960 0.000 0.000 0.242 382 G HA3 0.248 4.208 3.960 0.000 0.000 0.242 382 G C -1.398 173.531 174.900 0.048 0.000 1.225 382 G CA -0.635 44.460 45.100 -0.009 0.000 0.849 382 G HN 0.452 nan 8.290 nan 0.000 0.581 383 P HA -0.140 nan 4.420 nan 0.000 0.215 383 P C 1.328 178.731 177.300 0.172 0.000 1.157 383 P CA 1.204 64.396 63.100 0.154 0.000 0.868 383 P CB 0.253 31.990 31.700 0.061 0.000 0.788 384 E N -0.096 120.152 120.200 0.081 0.000 2.110 384 E HA -0.170 4.180 4.350 0.000 0.000 0.193 384 E C 2.200 178.845 176.600 0.075 0.000 0.988 384 E CA 1.047 57.490 56.400 0.071 0.000 0.804 384 E CB -0.434 29.282 29.700 0.028 0.000 0.745 384 E HN 0.403 nan 8.360 nan 0.000 0.458 385 Q N -0.151 119.681 119.800 0.052 0.000 2.137 385 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 385 Q C 2.091 178.100 176.000 0.014 0.000 0.960 385 Q CA 1.062 56.881 55.803 0.026 0.000 0.847 385 Q CB -0.143 28.600 28.738 0.008 0.000 0.915 385 Q HN 0.215 nan 8.270 nan 0.000 0.448 386 A N -0.452 122.388 122.820 0.034 0.000 1.968 386 A HA -0.050 4.270 4.320 0.000 0.000 0.217 386 A C 1.365 178.803 177.584 -0.244 0.000 1.169 386 A CA 0.924 52.907 52.037 -0.090 0.000 0.638 386 A CB -0.258 18.692 19.000 -0.083 0.000 0.812 386 A HN 0.252 nan 8.150 nan 0.000 0.446 387 F N -1.174 118.777 119.950 0.002 0.000 2.724 387 F HA 0.437 4.964 4.527 0.000 0.000 0.306 387 F C 1.331 177.140 175.800 0.015 0.000 1.100 387 F CA 0.441 58.450 58.000 0.016 0.000 1.255 387 F CB 0.300 39.312 39.000 0.019 0.000 1.072 387 F HN 0.401 nan 8.300 nan 0.000 0.589 388 G N 1.272 110.155 108.800 0.138 0.000 2.690 388 G HA2 -0.099 3.861 3.960 0.000 0.000 0.686 388 G HA3 -0.099 3.861 3.960 0.000 0.000 0.686 388 G C -2.958 171.992 174.900 0.083 0.000 1.277 388 G CA -1.360 43.789 45.100 0.082 0.000 0.799 388 G HN -0.069 nan 8.290 nan 0.000 0.613 389 P HA 0.257 nan 4.420 nan 0.000 0.272 389 P C 1.269 178.594 177.300 0.041 0.000 1.230 389 P CA -0.562 62.561 63.100 0.039 0.000 0.788 389 P CB 0.835 32.548 31.700 0.022 0.000 0.949 390 L N 2.512 123.753 121.223 0.030 0.000 2.129 390 L HA -0.228 4.112 4.340 0.000 0.000 0.212 390 L C 2.398 179.284 176.870 0.027 0.000 1.087 390 L CA 2.653 57.509 54.840 0.027 0.000 0.757 390 L CB -1.444 40.623 42.059 0.014 0.000 0.896 390 L HN 0.503 nan 8.230 nan 0.000 0.434 391 S N -1.715 113.997 115.700 0.021 0.000 2.423 391 S HA -0.182 4.288 4.470 0.000 0.000 0.231 391 S C 1.738 176.352 174.600 0.022 0.000 1.014 391 S CA 1.122 59.333 58.200 0.018 0.000 0.965 391 S CB -0.638 62.569 63.200 0.012 0.000 0.785 391 S HN 0.649 nan 8.310 nan 0.000 0.495 392 E N 1.435 121.651 120.200 0.027 0.000 2.511 392 E HA 0.102 4.452 4.350 0.000 0.000 0.196 392 E C 0.510 177.135 176.600 0.041 0.000 1.066 392 E CA -0.012 56.406 56.400 0.030 0.000 0.871 392 E CB 0.073 29.793 29.700 0.032 0.000 0.863 392 E HN 0.508 nan 8.360 nan 0.000 0.520 393 S N 0.343 116.071 115.700 0.045 0.000 2.572 393 S HA 0.089 4.559 4.470 0.000 0.000 0.279 393 S C 0.790 175.417 174.600 0.045 0.000 1.341 393 S CA -0.281 57.952 58.200 0.055 0.000 1.043 393 S CB 0.712 63.945 63.200 0.055 0.000 0.887 393 S HN 0.140 nan 8.310 nan 0.000 0.516 394 R N 1.796 122.326 120.500 0.050 0.000 2.359 394 R HA 0.172 4.512 4.340 0.000 0.000 0.231 394 R C 0.110 176.433 176.300 0.040 0.000 0.913 394 R CA -0.165 55.960 56.100 0.042 0.000 1.075 394 R CB -0.241 30.086 30.300 0.045 0.000 1.087 394 R HN 0.576 nan 8.270 nan 0.000 0.515 395 c N 1.699 120.325 118.600 0.043 0.000 2.325 395 c HA 0.637 5.207 4.570 0.000 0.000 0.347 395 c C 1.252 175.361 174.090 0.033 0.000 1.263 395 c CA -0.978 55.375 56.329 0.040 0.000 1.806 395 c CB -0.396 42.144 42.510 0.049 0.000 2.405 395 c HN 0.574 nan 8.230 nan 0.000 0.537 399 K N 0.000 120.413 120.400 0.021 0.000 2.780 399 K HA 0.000 4.320 4.320 0.000 0.000 0.191 399 K CA 0.000 56.296 56.287 0.016 0.000 0.838 399 K CB 0.000 32.509 32.500 0.015 0.000 1.064 399 K HN 0.000 nan 8.250 nan 0.000 0.543