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 2bbc_1_A DATA FIRST_RESID 1 DATA SEQUENCE NIcEITEVDS TLVERLGQRL LPWMDRLSQE QLNPSIYVGL RLSSLQAGAK DATA SEQUENCE EAHYLHSLKL SYQQSLLRPA SNKDDNDSEA KPSMGQLALY LLALRANcEF DATA SEQUENCE IGGRKGDRLV SQLKRFLEDE KRAIGHNHQG HPRTSYYQYS LGILALcVHQ DATA SEQUENCE KRVHDSVVGK LLYAVEHKPH LLQDHVSVDT MAMAGMAFSc LELSNLNPKQ DATA SEQUENCE RNRINLALKR VQEKILKAQT PEGYFGNVYS TPLALQLLMG SLRPSVELGT DATA SEQUENCE AcLKAKAALQ ASLQHKTFQN PLMISQLLPV LNQKSYVDLI SPDcQAPRAL DATA SEQUENCE LEPALETPPQ AKVPKFIDVL LKVSGISPSY RHSVSVPAGS SLEDILKNAQ DATA SEQUENCE EHGRFRFRTQ ASLSGPFLTS VLGRKAGERE FWQVLRDPDT PLQQGIADYR DATA SEQUENCE PKDGETIELR LVGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.511 175.510 0.001 0.000 1.280 1 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 1 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 2 I N 1.653 122.227 120.570 0.006 0.000 2.761 2 I HA 0.066 4.239 4.170 0.005 0.000 0.261 2 I C 0.807 176.936 176.117 0.020 0.000 1.198 2 I CA 0.730 62.036 61.300 0.011 0.000 1.482 2 I CB 0.145 38.152 38.000 0.013 0.000 1.100 2 I HN 0.719 nan 8.210 nan 0.000 0.445 3 c N 1.231 119.843 118.600 0.021 0.000 2.626 3 c HA 0.146 4.719 4.570 0.005 0.000 0.266 3 c C 0.834 174.938 174.090 0.024 0.000 1.317 3 c CA -0.336 56.014 56.329 0.034 0.000 1.716 3 c CB -1.670 40.857 42.510 0.028 0.000 1.819 3 c HN 0.367 nan 8.230 nan 0.000 0.578 4 E N 1.080 121.285 120.200 0.009 0.000 2.283 4 E HA 0.255 4.608 4.350 0.005 0.000 0.278 4 E C -0.208 176.390 176.600 -0.003 0.000 1.027 4 E CA -0.264 56.135 56.400 -0.002 0.000 0.843 4 E CB 0.825 30.520 29.700 -0.009 0.000 1.062 4 E HN 0.276 nan 8.360 nan 0.000 0.401 5 I N 2.994 123.557 120.570 -0.011 0.000 2.581 5 I HA -0.078 4.095 4.170 0.005 0.000 0.285 5 I C 1.332 177.437 176.117 -0.021 0.000 1.129 5 I CA 0.835 62.125 61.300 -0.018 0.000 1.397 5 I CB 0.759 38.741 38.000 -0.030 0.000 1.399 5 I HN 0.656 nan 8.210 nan 0.000 0.537 6 T N 4.853 119.396 114.554 -0.018 0.000 3.000 6 T HA 0.097 4.450 4.350 0.005 0.000 0.248 6 T C 0.526 175.214 174.700 -0.020 0.000 1.034 6 T CA 0.418 62.507 62.100 -0.017 0.000 1.060 6 T CB 0.255 69.115 68.868 -0.013 0.000 0.983 6 T HN 0.609 nan 8.240 nan 0.000 0.482 7 E N 1.000 121.187 120.200 -0.021 0.000 2.265 7 E HA 0.539 4.892 4.350 0.005 0.000 0.262 7 E C -1.585 174.999 176.600 -0.027 0.000 0.889 7 E CA -0.647 55.740 56.400 -0.022 0.000 0.789 7 E CB 1.870 31.559 29.700 -0.019 0.000 1.221 7 E HN 0.195 nan 8.360 nan 0.000 0.414 8 V N 1.308 121.204 119.914 -0.030 0.000 2.789 8 V HA 0.422 4.545 4.120 0.005 0.000 0.311 8 V C -0.402 175.674 176.094 -0.031 0.000 1.073 8 V CA -1.260 61.019 62.300 -0.035 0.000 0.921 8 V CB 1.805 33.601 31.823 -0.045 0.000 1.009 8 V HN 0.700 nan 8.190 nan 0.000 0.426 9 D N 2.813 123.195 120.400 -0.031 0.000 2.382 9 D HA 0.126 4.769 4.640 0.005 0.000 0.259 9 D C 1.495 177.779 176.300 -0.027 0.000 1.224 9 D CA 0.854 54.838 54.000 -0.027 0.000 0.894 9 D CB 1.667 42.451 40.800 -0.026 0.000 1.127 9 D HN 0.827 nan 8.370 nan 0.000 0.487 10 S N 1.838 117.525 115.700 -0.023 0.000 2.442 10 S HA -0.227 4.246 4.470 0.005 0.000 0.236 10 S C 1.798 176.387 174.600 -0.018 0.000 1.007 10 S CA 1.519 59.706 58.200 -0.022 0.000 0.965 10 S CB -0.756 62.433 63.200 -0.019 0.000 0.773 10 S HN 0.617 nan 8.310 nan 0.000 0.504 11 T N 0.474 115.019 114.554 -0.015 0.000 2.985 11 T HA 0.176 4.529 4.350 0.005 0.000 0.266 11 T C 1.783 176.477 174.700 -0.009 0.000 1.076 11 T CA 0.813 62.908 62.100 -0.010 0.000 1.135 11 T CB -0.676 68.188 68.868 -0.007 0.000 0.890 11 T HN 0.402 nan 8.240 nan 0.000 0.480 12 L N 0.833 122.046 121.223 -0.016 0.000 1.988 12 L HA -0.030 4.313 4.340 0.005 0.000 0.207 12 L C 2.960 179.819 176.870 -0.019 0.000 1.071 12 L CA 0.933 55.763 54.840 -0.017 0.000 0.744 12 L CB -0.944 41.097 42.059 -0.029 0.000 0.893 12 L HN 0.100 nan 8.230 nan 0.000 0.433 13 V N -0.044 119.852 119.914 -0.030 0.000 2.278 13 V HA -0.345 3.778 4.120 0.005 0.000 0.251 13 V C 2.619 178.701 176.094 -0.021 0.000 1.062 13 V CA 2.124 64.403 62.300 -0.036 0.000 1.038 13 V CB -0.581 31.217 31.823 -0.041 0.000 0.646 13 V HN 0.517 nan 8.190 nan 0.000 0.447 14 E N -0.126 120.066 120.200 -0.014 0.000 2.110 14 E HA -0.217 4.136 4.350 0.005 0.000 0.193 14 E C 2.501 179.105 176.600 0.007 0.000 0.988 14 E CA 1.141 57.538 56.400 -0.005 0.000 0.804 14 E CB -0.035 29.662 29.700 -0.004 0.000 0.745 14 E HN 0.522 nan 8.360 nan 0.000 0.458 15 R N 0.041 120.547 120.500 0.010 0.000 2.081 15 R HA -0.088 4.255 4.340 0.005 0.000 0.235 15 R C 2.651 178.974 176.300 0.037 0.000 1.131 15 R CA 0.909 57.025 56.100 0.025 0.000 0.960 15 R CB -0.220 30.096 30.300 0.027 0.000 0.856 15 R HN 0.224 nan 8.270 nan 0.000 0.436 16 L N -0.754 120.485 121.223 0.027 0.000 2.017 16 L HA -0.135 4.208 4.340 0.005 0.000 0.208 16 L C 2.568 179.461 176.870 0.038 0.000 1.073 16 L CA 1.572 56.434 54.840 0.036 0.000 0.745 16 L CB -0.864 41.194 42.059 -0.002 0.000 0.894 16 L HN 0.376 nan 8.230 nan 0.000 0.432 17 G N -1.357 107.453 108.800 0.016 0.000 2.450 17 G HA2 -0.285 3.678 3.960 0.005 0.000 0.220 17 G HA3 -0.285 3.678 3.960 0.005 0.000 0.220 17 G C 1.544 176.466 174.900 0.038 0.000 1.130 17 G CA 0.235 45.345 45.100 0.016 0.000 0.760 17 G HN 0.245 nan 8.290 nan 0.000 0.557 18 Q N 0.288 120.112 119.800 0.041 0.000 2.224 18 Q HA 0.009 4.352 4.340 0.005 0.000 0.203 18 Q C 2.711 178.761 176.000 0.084 0.000 0.970 18 Q CA 0.766 56.599 55.803 0.051 0.000 0.865 18 Q CB -0.144 28.618 28.738 0.039 0.000 0.922 18 Q HN 0.501 nan 8.270 nan 0.000 0.445 19 R N -0.439 120.123 120.500 0.104 0.000 2.096 19 R HA -0.037 4.306 4.340 0.005 0.000 0.235 19 R C 2.377 178.830 176.300 0.256 0.000 1.127 19 R CA 0.909 57.107 56.100 0.164 0.000 0.968 19 R CB -0.134 30.259 30.300 0.155 0.000 0.861 19 R HN 0.224 nan 8.270 nan 0.000 0.440 20 L N 0.174 121.511 121.223 0.191 0.000 2.217 20 L HA -0.108 4.235 4.340 0.005 0.000 0.211 20 L C 2.192 179.210 176.870 0.248 0.000 1.107 20 L CA 0.252 55.231 54.840 0.232 0.000 0.783 20 L CB -0.378 41.728 42.059 0.079 0.000 0.919 20 L HN 0.178 nan 8.230 nan 0.000 0.442 21 L N 1.302 122.609 121.223 0.140 0.000 2.013 21 L HA -0.135 4.208 4.340 0.005 0.000 0.212 21 L C -0.414 176.500 176.870 0.074 0.000 1.073 21 L CA 2.263 57.152 54.840 0.082 0.000 0.753 21 L CB -1.466 40.622 42.059 0.049 0.000 0.890 21 L HN 0.102 nan 8.230 nan 0.000 0.432 22 P HA -0.157 nan 4.420 nan 0.000 0.218 22 P C 1.044 178.252 177.300 -0.152 0.000 1.149 22 P CA 1.500 64.541 63.100 -0.099 0.000 0.817 22 P CB -0.307 31.264 31.700 -0.216 0.000 0.785 23 W N -1.209 120.128 121.300 0.060 0.000 2.421 23 W HA -0.068 4.595 4.660 0.005 0.000 0.270 23 W C 2.019 178.635 176.519 0.162 0.000 1.233 23 W CA 0.552 57.959 57.345 0.104 0.000 1.226 23 W CB -1.018 28.492 29.460 0.084 0.000 1.121 23 W HN -0.099 nan 8.180 nan 0.000 0.579 24 M N -0.443 119.292 119.600 0.225 0.000 2.549 24 M HA -0.099 4.384 4.480 0.005 0.000 0.260 24 M C 0.420 176.897 176.300 0.295 0.000 1.076 24 M CA 1.347 56.769 55.300 0.205 0.000 1.090 24 M CB -0.843 31.801 32.600 0.073 0.000 1.418 24 M HN -0.034 nan 8.290 nan 0.000 0.486 25 D N 0.072 120.578 120.400 0.177 0.000 2.363 25 D HA 0.115 4.758 4.640 0.005 0.000 0.214 25 D C 0.177 176.538 176.300 0.101 0.000 1.093 25 D CA 0.161 54.231 54.000 0.117 0.000 0.837 25 D CB 0.352 41.173 40.800 0.035 0.000 0.948 25 D HN 0.266 nan 8.370 nan 0.000 0.507 26 R N 0.984 121.591 120.500 0.179 0.000 2.471 26 R HA 0.368 4.711 4.340 0.005 0.000 0.292 26 R C 0.791 177.209 176.300 0.198 0.000 1.192 26 R CA -0.077 56.115 56.100 0.154 0.000 1.257 26 R CB 0.631 31.011 30.300 0.133 0.000 1.130 26 R HN -0.034 nan 8.270 nan 0.000 0.558 27 L N 0.624 121.902 121.223 0.092 0.000 2.728 27 L HA 0.157 4.500 4.340 0.005 0.000 0.238 27 L C 0.736 177.602 176.870 -0.008 0.000 1.143 27 L CA -0.160 54.685 54.840 0.008 0.000 0.937 27 L CB 0.309 42.368 42.059 -0.001 0.000 1.225 27 L HN 0.416 nan 8.230 nan 0.000 0.507 28 S N -0.964 114.752 115.700 0.028 0.000 2.579 28 S HA -0.037 4.436 4.470 0.005 0.000 0.275 28 S C 1.040 175.650 174.600 0.016 0.000 1.345 28 S CA -0.267 57.943 58.200 0.017 0.000 1.031 28 S CB 1.300 64.518 63.200 0.031 0.000 0.892 28 S HN 0.309 nan 8.310 nan 0.000 0.529 29 Q N 0.684 120.480 119.800 -0.006 0.000 2.152 29 Q HA -0.196 4.147 4.340 0.005 0.000 0.206 29 Q C 1.668 177.670 176.000 0.003 0.000 0.985 29 Q CA 1.991 57.781 55.803 -0.023 0.000 0.863 29 Q CB -0.131 28.576 28.738 -0.053 0.000 0.904 29 Q HN 0.894 nan 8.270 nan 0.000 0.422 30 E N -0.842 119.375 120.200 0.028 0.000 2.442 30 E HA -0.081 4.272 4.350 0.005 0.000 0.195 30 E C 1.654 178.322 176.600 0.112 0.000 1.030 30 E CA 0.214 56.646 56.400 0.053 0.000 0.869 30 E CB 0.324 30.054 29.700 0.050 0.000 0.857 30 E HN 0.430 nan 8.360 nan 0.000 0.505 31 Q N 0.031 119.919 119.800 0.146 0.000 2.349 31 Q HA 0.138 4.481 4.340 0.005 0.000 0.209 31 Q C 0.536 176.690 176.000 0.258 0.000 0.920 31 Q CA -0.015 55.947 55.803 0.265 0.000 0.901 31 Q CB 0.510 29.428 28.738 0.299 0.000 1.021 31 Q HN 0.178 nan 8.270 nan 0.000 0.519 32 L N 2.548 123.857 121.223 0.143 0.000 2.525 32 L HA -0.019 4.324 4.340 0.005 0.000 0.278 32 L C 0.072 177.048 176.870 0.177 0.000 1.218 32 L CA 0.159 55.040 54.840 0.069 0.000 0.878 32 L CB 0.146 42.187 42.059 -0.030 0.000 1.127 32 L HN 0.160 nan 8.230 nan 0.000 0.492 33 N N 5.204 124.075 118.700 0.284 0.000 2.607 33 N HA 0.234 4.977 4.740 0.005 0.000 0.271 33 N C -2.068 173.631 175.510 0.314 0.000 1.142 33 N CA -1.539 51.672 53.050 0.267 0.000 0.810 33 N CB 1.884 40.493 38.487 0.204 0.000 1.306 33 N HN 0.152 nan 8.380 nan 0.000 0.536 34 P HA -0.097 nan 4.420 nan 0.000 0.221 34 P C 1.240 178.631 177.300 0.152 0.000 1.145 34 P CA 0.810 63.994 63.100 0.141 0.000 0.795 34 P CB 0.546 32.239 31.700 -0.013 0.000 0.775 35 S N -0.738 115.032 115.700 0.115 0.000 2.383 35 S HA -0.063 4.410 4.470 0.005 0.000 0.227 35 S C 1.910 176.570 174.600 0.100 0.000 1.026 35 S CA 0.589 58.843 58.200 0.090 0.000 0.981 35 S CB -0.792 62.457 63.200 0.082 0.000 0.818 35 S HN -0.001 nan 8.310 nan 0.000 0.472 36 I N -0.035 120.594 120.570 0.098 0.000 2.202 36 I HA -0.150 4.023 4.170 0.005 0.000 0.242 36 I C 2.194 178.320 176.117 0.016 0.000 1.091 36 I CA 1.508 62.827 61.300 0.031 0.000 1.368 36 I CB -0.510 37.488 38.000 -0.003 0.000 1.058 36 I HN 0.378 nan 8.210 nan 0.000 0.410 37 Y N 1.452 121.733 120.300 -0.032 0.000 2.128 37 Y HA -0.283 4.270 4.550 0.005 0.000 0.284 37 Y C 2.513 178.405 175.900 -0.014 0.000 1.154 37 Y CA 1.856 59.936 58.100 -0.033 0.000 1.149 37 Y CB -0.412 38.121 38.460 0.123 0.000 0.976 37 Y HN -0.141 nan 8.280 nan 0.000 0.505 38 V N 0.023 120.006 119.914 0.116 0.000 2.332 38 V HA -0.335 3.788 4.120 0.005 0.000 0.248 38 V C 2.570 178.656 176.094 -0.014 0.000 1.055 38 V CA 2.042 64.360 62.300 0.030 0.000 1.038 38 V CB -1.584 30.262 31.823 0.039 0.000 0.651 38 V HN 0.657 nan 8.190 nan 0.000 0.450 39 G N -0.633 108.179 108.800 0.019 0.000 2.404 39 G HA2 -0.189 3.774 3.960 0.005 0.000 0.215 39 G HA3 -0.189 3.774 3.960 0.005 0.000 0.215 39 G C 1.605 176.468 174.900 -0.063 0.000 1.174 39 G CA 0.896 46.006 45.100 0.017 0.000 0.780 39 G HN 0.446 nan 8.290 nan 0.000 0.537 40 L N -0.106 121.042 121.223 -0.124 0.000 1.994 40 L HA -0.074 4.270 4.340 0.005 0.000 0.208 40 L C 3.204 179.954 176.870 -0.201 0.000 1.071 40 L CA 0.965 55.706 54.840 -0.166 0.000 0.745 40 L CB -0.293 41.635 42.059 -0.219 0.000 0.892 40 L HN 0.052 nan 8.230 nan 0.000 0.431 41 R N 0.188 120.503 120.500 -0.309 0.000 2.105 41 R HA -0.087 4.256 4.340 0.005 0.000 0.239 41 R C 1.932 178.144 176.300 -0.146 0.000 1.135 41 R CA 1.235 57.169 56.100 -0.276 0.000 0.967 41 R CB -0.795 29.292 30.300 -0.355 0.000 0.861 41 R HN 0.397 nan 8.270 nan 0.000 0.442 42 L N 1.382 122.544 121.223 -0.102 0.000 2.611 42 L HA 0.068 4.412 4.340 0.005 0.000 0.229 42 L C 0.958 177.793 176.870 -0.060 0.000 1.137 42 L CA -0.200 54.606 54.840 -0.057 0.000 0.901 42 L CB -0.080 41.974 42.059 -0.008 0.000 1.098 42 L HN 0.098 nan 8.230 nan 0.000 0.456 43 S N -1.772 113.883 115.700 -0.075 0.000 2.745 43 S HA 0.194 4.667 4.470 0.005 0.000 0.292 43 S C 1.074 175.636 174.600 -0.063 0.000 1.127 43 S CA -0.027 58.133 58.200 -0.067 0.000 1.007 43 S CB 1.504 64.663 63.200 -0.068 0.000 1.165 43 S HN 0.147 nan 8.310 nan 0.000 0.544 44 S N -0.392 115.275 115.700 -0.055 0.000 2.605 44 S HA 0.351 4.824 4.470 0.005 0.000 0.217 44 S C 0.126 174.699 174.600 -0.045 0.000 0.958 44 S CA -0.555 57.617 58.200 -0.047 0.000 0.919 44 S CB -0.969 62.206 63.200 -0.041 0.000 0.780 44 S HN 0.560 nan 8.310 nan 0.000 0.507 45 L N 1.006 122.197 121.223 -0.053 0.000 2.341 45 L HA 0.618 4.961 4.340 0.005 0.000 0.267 45 L C -0.518 176.316 176.870 -0.061 0.000 1.009 45 L CA -0.725 54.086 54.840 -0.048 0.000 0.819 45 L CB 2.185 44.218 42.059 -0.043 0.000 1.323 45 L HN 0.201 nan 8.230 nan 0.000 0.425 46 Q N 1.109 120.879 119.800 -0.050 0.000 2.323 46 Q HA 0.613 4.956 4.340 0.005 0.000 0.271 46 Q C -1.080 174.896 176.000 -0.039 0.000 1.048 46 Q CA -0.630 55.139 55.803 -0.057 0.000 0.792 46 Q CB 2.274 30.985 28.738 -0.047 0.000 1.280 46 Q HN 0.758 nan 8.270 nan 0.000 0.441 47 A N 3.246 126.038 122.820 -0.045 0.000 3.012 47 A HA 0.618 4.941 4.320 0.005 0.000 0.295 47 A C 0.694 178.281 177.584 0.004 0.000 1.338 47 A CA 0.421 52.446 52.037 -0.020 0.000 0.981 47 A CB -0.778 18.201 19.000 -0.034 0.000 1.091 47 A HN 1.218 nan 8.150 nan 0.000 0.602 48 G N -0.670 108.132 108.800 0.003 0.000 2.750 48 G HA2 0.154 4.117 3.960 0.005 0.000 0.228 48 G HA3 0.154 4.117 3.960 0.005 0.000 0.228 48 G C 0.748 175.660 174.900 0.019 0.000 1.367 48 G CA -0.339 44.770 45.100 0.015 0.000 0.871 48 G HN 1.667 nan 8.290 nan 0.000 0.560 49 A N -0.431 122.399 122.820 0.016 0.000 2.359 49 A HA 0.398 4.721 4.320 0.005 0.000 0.240 49 A C 1.891 179.490 177.584 0.026 0.000 1.306 49 A CA 1.445 53.484 52.037 0.003 0.000 0.898 49 A CB -0.321 18.650 19.000 -0.050 0.000 0.956 49 A HN 0.723 nan 8.150 nan 0.000 0.497 50 K N 0.249 120.707 120.400 0.097 0.000 2.228 50 K HA -0.227 4.096 4.320 0.005 0.000 0.205 50 K C 1.613 178.346 176.600 0.220 0.000 1.045 50 K CA 1.973 58.369 56.287 0.181 0.000 0.931 50 K CB -0.051 32.533 32.500 0.140 0.000 0.727 50 K HN 0.715 nan 8.250 nan 0.000 0.458 51 E N -0.279 120.018 120.200 0.162 0.000 2.047 51 E HA -0.185 4.168 4.350 0.005 0.000 0.191 51 E C 2.061 178.886 176.600 0.375 0.000 0.987 51 E CA 1.006 57.569 56.400 0.270 0.000 0.799 51 E CB -0.116 29.671 29.700 0.145 0.000 0.752 51 E HN 0.353 nan 8.360 nan 0.000 0.449 52 A N 1.218 124.147 122.820 0.181 0.000 1.865 52 A HA -0.247 4.076 4.320 0.005 0.000 0.217 52 A C 1.765 179.417 177.584 0.115 0.000 1.191 52 A CA 1.878 53.972 52.037 0.095 0.000 0.623 52 A CB -1.080 17.881 19.000 -0.065 0.000 0.826 52 A HN 0.312 nan 8.150 nan 0.000 0.444 53 H N -3.442 115.729 119.070 0.168 0.000 2.422 53 H HA -0.190 4.369 4.556 0.005 0.000 0.298 53 H C 1.930 177.378 175.328 0.200 0.000 1.098 53 H CA 1.922 58.069 56.048 0.165 0.000 1.315 53 H CB -0.160 29.684 29.762 0.137 0.000 1.382 53 H HN 0.679 nan 8.280 nan 0.000 0.523 54 Y N 0.223 120.656 120.300 0.221 0.000 2.184 54 Y HA -0.171 4.382 4.550 0.005 0.000 0.290 54 Y C 2.318 178.218 175.900 0.001 0.000 1.129 54 Y CA 0.826 59.018 58.100 0.153 0.000 1.144 54 Y CB -0.202 38.393 38.460 0.225 0.000 0.995 54 Y HN 0.130 nan 8.280 nan 0.000 0.513 55 L N -0.218 121.028 121.223 0.039 0.000 2.042 55 L HA -0.233 4.110 4.340 0.005 0.000 0.210 55 L C 2.296 179.130 176.870 -0.061 0.000 1.076 55 L CA 2.311 56.984 54.840 -0.277 0.000 0.749 55 L CB -1.084 40.697 42.059 -0.463 0.000 0.893 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 H N -1.270 117.786 119.070 -0.024 0.000 2.352 56 H HA -0.121 4.438 4.556 0.005 0.000 0.299 56 H C 2.310 177.634 175.328 -0.006 0.000 1.097 56 H CA 1.938 57.994 56.048 0.012 0.000 1.311 56 H CB -0.010 29.792 29.762 0.066 0.000 1.377 56 H HN 0.384 nan 8.280 nan 0.000 0.504 57 S N -0.276 115.434 115.700 0.015 0.000 2.368 57 S HA -0.114 4.359 4.470 0.005 0.000 0.225 57 S C 2.303 176.820 174.600 -0.139 0.000 1.030 57 S CA 1.141 59.292 58.200 -0.081 0.000 0.999 57 S CB -0.268 62.865 63.200 -0.112 0.000 0.844 57 S HN 0.324 nan 8.310 nan 0.000 0.459 58 L N 1.105 122.222 121.223 -0.176 0.000 2.012 58 L HA -0.190 4.153 4.340 0.005 0.000 0.210 58 L C 2.478 179.282 176.870 -0.110 0.000 1.073 58 L CA 1.416 56.168 54.840 -0.145 0.000 0.748 58 L CB -0.448 41.511 42.059 -0.166 0.000 0.891 58 L HN 0.244 nan 8.230 nan 0.000 0.431 59 K N -0.466 119.902 120.400 -0.054 0.000 2.009 59 K HA -0.216 4.107 4.320 0.005 0.000 0.210 59 K C 2.009 178.517 176.600 -0.152 0.000 1.049 59 K CA 1.278 57.534 56.287 -0.051 0.000 0.929 59 K CB -0.295 32.163 32.500 -0.070 0.000 0.714 59 K HN 0.030 nan 8.250 nan 0.000 0.440 60 L N 0.866 121.963 121.223 -0.210 0.000 2.012 60 L HA -0.201 4.142 4.340 0.005 0.000 0.210 60 L C 2.583 179.383 176.870 -0.118 0.000 1.073 60 L CA 1.755 56.493 54.840 -0.171 0.000 0.748 60 L CB -1.063 40.893 42.059 -0.173 0.000 0.891 60 L HN 0.198 nan 8.230 nan 0.000 0.431 61 S N -1.841 113.803 115.700 -0.094 0.000 2.357 61 S HA -0.190 4.283 4.470 0.005 0.000 0.221 61 S C 2.172 176.701 174.600 -0.118 0.000 1.031 61 S CA 0.731 58.883 58.200 -0.080 0.000 0.982 61 S CB -0.415 62.760 63.200 -0.043 0.000 0.853 61 S HN 0.376 nan 8.310 nan 0.000 0.458 62 Y N 2.146 122.232 120.300 -0.357 0.000 2.224 62 Y HA -0.059 4.494 4.550 0.005 0.000 0.289 62 Y C 2.772 178.456 175.900 -0.360 0.000 1.146 62 Y CA 1.640 59.459 58.100 -0.469 0.000 1.182 62 Y CB -0.621 37.254 38.460 -0.975 0.000 0.983 62 Y HN 0.456 nan 8.280 nan 0.000 0.524 63 Q N -0.354 119.351 119.800 -0.159 0.000 2.049 63 Q HA -0.224 4.119 4.340 0.005 0.000 0.198 63 Q C 2.305 178.243 176.000 -0.104 0.000 0.971 63 Q CA 1.530 57.263 55.803 -0.116 0.000 0.833 63 Q CB -0.312 28.377 28.738 -0.081 0.000 0.896 63 Q HN 0.661 nan 8.270 nan 0.000 0.434 64 Q N -0.058 119.680 119.800 -0.104 0.000 2.224 64 Q HA -0.062 4.281 4.340 0.005 0.000 0.203 64 Q C 1.714 177.653 176.000 -0.102 0.000 0.970 64 Q CA 1.608 57.358 55.803 -0.089 0.000 0.865 64 Q CB -0.021 28.671 28.738 -0.077 0.000 0.922 64 Q HN 0.044 nan 8.270 nan 0.000 0.445 65 S N 0.532 116.148 115.700 -0.141 0.000 2.406 65 S HA 0.154 4.628 4.470 0.005 0.000 0.224 65 S C 1.672 176.180 174.600 -0.153 0.000 1.030 65 S CA 0.513 58.618 58.200 -0.159 0.000 0.958 65 S CB 0.091 63.154 63.200 -0.228 0.000 0.811 65 S HN 0.347 nan 8.310 nan 0.000 0.489 66 L N 0.611 121.737 121.223 -0.163 0.000 2.529 66 L HA 0.279 4.622 4.340 0.005 0.000 0.223 66 L C 0.980 177.797 176.870 -0.087 0.000 1.113 66 L CA 0.516 55.274 54.840 -0.136 0.000 0.861 66 L CB -0.068 41.899 42.059 -0.152 0.000 1.012 66 L HN 0.229 nan 8.230 nan 0.000 0.461 67 L N -1.050 120.126 121.223 -0.077 0.000 2.808 67 L HA 0.218 4.561 4.340 0.005 0.000 0.246 67 L C 0.658 177.500 176.870 -0.046 0.000 1.153 67 L CA -0.360 54.448 54.840 -0.053 0.000 0.956 67 L CB 0.005 42.037 42.059 -0.045 0.000 1.270 67 L HN 0.094 nan 8.230 nan 0.000 0.528 68 R N 2.360 122.828 120.500 -0.053 0.000 2.503 68 R HA -0.032 4.311 4.340 0.005 0.000 0.271 68 R C -1.831 174.449 176.300 -0.034 0.000 0.960 68 R CA -0.656 55.417 56.100 -0.045 0.000 1.104 68 R CB -0.580 29.690 30.300 -0.050 0.000 0.879 68 R HN 0.011 nan 8.270 nan 0.000 0.420 69 P HA -0.114 nan 4.420 nan 0.000 0.269 69 P C 0.292 177.580 177.300 -0.020 0.000 1.205 69 P CA 0.269 63.356 63.100 -0.022 0.000 0.780 69 P CB 0.392 32.080 31.700 -0.020 0.000 0.858 70 A N 2.359 125.170 122.820 -0.016 0.000 1.927 70 A HA -0.144 4.179 4.320 0.005 0.000 0.220 70 A C 1.015 178.591 177.584 -0.013 0.000 1.185 70 A CA 2.056 54.085 52.037 -0.013 0.000 0.639 70 A CB -0.971 18.023 19.000 -0.010 0.000 0.820 70 A HN 0.699 nan 8.150 nan 0.000 0.451 71 S N -0.112 115.580 115.700 -0.013 0.000 2.721 71 S HA 0.432 4.905 4.470 0.005 0.000 0.264 71 S C -0.950 173.641 174.600 -0.014 0.000 1.161 71 S CA -1.086 57.106 58.200 -0.013 0.000 1.113 71 S CB 0.708 63.902 63.200 -0.010 0.000 1.079 71 S HN 0.296 nan 8.310 nan 0.000 0.479 72 N N 2.322 121.011 118.700 -0.017 0.000 2.441 72 N HA 0.048 4.791 4.740 0.005 0.000 0.251 72 N C 0.043 175.544 175.510 -0.016 0.000 1.242 72 N CA 0.096 53.135 53.050 -0.018 0.000 0.898 72 N CB 0.482 38.956 38.487 -0.022 0.000 1.100 72 N HN 0.675 nan 8.380 nan 0.000 0.443 73 K N 1.786 122.177 120.400 -0.016 0.000 2.062 73 K HA -0.117 4.207 4.320 0.005 0.000 0.251 73 K C -0.647 175.945 176.600 -0.014 0.000 1.113 73 K CA 0.202 56.480 56.287 -0.014 0.000 1.096 73 K CB -0.373 32.118 32.500 -0.014 0.000 1.099 73 K HN 0.465 nan 8.250 nan 0.000 0.350 74 D N 2.714 123.106 120.400 -0.013 0.000 2.956 74 D HA -0.183 4.460 4.640 0.005 0.000 0.240 74 D C -0.484 175.808 176.300 -0.014 0.000 1.141 74 D CA 1.709 55.702 54.000 -0.012 0.000 0.820 74 D CB -0.708 40.086 40.800 -0.011 0.000 0.988 74 D HN 0.869 nan 8.370 nan 0.000 0.417 75 D N -1.103 119.288 120.400 -0.014 0.000 1.903 75 D HA 0.033 4.676 4.640 0.005 0.000 0.387 75 D C 0.767 177.058 176.300 -0.015 0.000 1.124 75 D CA 0.410 54.400 54.000 -0.016 0.000 1.078 75 D CB -0.464 40.325 40.800 -0.018 0.000 1.882 75 D HN 0.083 nan 8.370 nan 0.000 0.529 76 N N 0.217 118.907 118.700 -0.016 0.000 2.828 76 N HA -0.176 4.567 4.740 0.005 0.000 0.248 76 N C -0.154 175.345 175.510 -0.017 0.000 1.044 76 N CA 1.732 54.773 53.050 -0.015 0.000 0.851 76 N CB -0.999 37.482 38.487 -0.011 0.000 1.136 76 N HN 0.669 nan 8.380 nan 0.000 0.572 77 D N -1.729 118.658 120.400 -0.021 0.000 2.548 77 D HA 0.044 4.687 4.640 0.005 0.000 0.223 77 D C -0.400 175.882 176.300 -0.030 0.000 1.346 77 D CA 0.434 54.420 54.000 -0.024 0.000 1.318 77 D CB -0.133 40.655 40.800 -0.020 0.000 1.669 77 D HN 0.004 nan 8.370 nan 0.000 0.416 78 S N 1.313 116.996 115.700 -0.028 0.000 4.273 78 S HA -0.210 4.264 4.470 0.005 0.000 0.512 78 S C 0.056 174.632 174.600 -0.040 0.000 1.063 78 S CA 1.497 59.678 58.200 -0.031 0.000 0.904 78 S CB -0.506 62.677 63.200 -0.029 0.000 0.778 78 S HN 0.402 nan 8.310 nan 0.000 0.467 79 E N 1.229 121.405 120.200 -0.040 0.000 2.305 79 E HA -0.182 4.171 4.350 0.005 0.000 0.242 79 E C 0.130 176.693 176.600 -0.061 0.000 1.143 79 E CA 0.920 57.291 56.400 -0.048 0.000 0.716 79 E CB -1.756 27.913 29.700 -0.051 0.000 1.255 79 E HN 1.144 nan 8.360 nan 0.000 0.391 80 A N 2.309 125.097 122.820 -0.053 0.000 2.573 80 A HA 0.021 4.344 4.320 0.005 0.000 0.266 80 A C 0.919 178.448 177.584 -0.091 0.000 1.007 80 A CA 1.363 53.364 52.037 -0.061 0.000 0.878 80 A CB -0.086 18.889 19.000 -0.041 0.000 0.886 80 A HN 0.385 nan 8.150 nan 0.000 0.507 81 K N 3.132 123.461 120.400 -0.119 0.000 2.143 81 K HA 0.429 4.752 4.320 0.005 0.000 0.239 81 K C -2.513 173.949 176.600 -0.230 0.000 1.048 81 K CA -1.315 54.860 56.287 -0.186 0.000 0.867 81 K CB -0.568 31.822 32.500 -0.183 0.000 1.088 81 K HN 0.382 nan 8.250 nan 0.000 0.510 82 P HA -0.039 nan 4.420 nan 0.000 0.269 82 P C -0.489 176.653 177.300 -0.264 0.000 1.215 82 P CA -0.293 62.559 63.100 -0.413 0.000 0.780 82 P CB 0.835 31.973 31.700 -0.936 0.000 0.898 83 S N 1.915 117.505 115.700 -0.185 0.000 2.641 83 S HA 0.208 4.681 4.470 0.005 0.000 0.261 83 S C 1.253 175.719 174.600 -0.223 0.000 1.257 83 S CA -0.482 57.617 58.200 -0.168 0.000 0.983 83 S CB 0.232 63.356 63.200 -0.127 0.000 0.990 83 S HN 0.205 nan 8.310 nan 0.000 0.572 84 M N 0.828 120.204 119.600 -0.373 0.000 2.156 84 M HA 0.075 4.558 4.480 0.005 0.000 0.264 84 M C 2.402 178.376 176.300 -0.543 0.000 1.067 84 M CA 1.705 56.663 55.300 -0.569 0.000 1.131 84 M CB -2.191 29.760 32.600 -1.082 0.000 1.368 84 M HN 0.962 nan 8.290 nan 0.000 0.416 85 G N -0.094 108.384 108.800 -0.535 0.000 2.432 85 G HA2 -0.228 3.735 3.960 0.005 0.000 0.219 85 G HA3 -0.228 3.735 3.960 0.005 0.000 0.219 85 G C 1.519 176.377 174.900 -0.070 0.000 1.135 85 G CA 0.504 45.464 45.100 -0.233 0.000 0.767 85 G HN 0.518 nan 8.290 nan 0.000 0.550 86 Q N -0.754 119.024 119.800 -0.036 0.000 2.083 86 Q HA 0.023 4.366 4.340 0.005 0.000 0.198 86 Q C 2.448 178.603 176.000 0.259 0.000 0.969 86 Q CA 0.861 56.732 55.803 0.113 0.000 0.838 86 Q CB -0.254 28.553 28.738 0.116 0.000 0.900 86 Q HN 0.419 nan 8.270 nan 0.000 0.436 87 L N 0.981 122.314 121.223 0.183 0.000 2.042 87 L HA -0.175 4.168 4.340 0.005 0.000 0.210 87 L C 2.159 179.103 176.870 0.124 0.000 1.076 87 L CA 2.143 57.120 54.840 0.228 0.000 0.749 87 L CB -0.848 41.248 42.059 0.061 0.000 0.893 87 L HN 0.143 nan 8.230 nan 0.000 0.432 88 A N -0.641 122.181 122.820 0.003 0.000 1.908 88 A HA -0.198 4.125 4.320 0.005 0.000 0.218 88 A C 2.301 179.864 177.584 -0.035 0.000 1.181 88 A CA 2.141 54.164 52.037 -0.023 0.000 0.627 88 A CB -0.906 18.064 19.000 -0.049 0.000 0.818 88 A HN 0.521 nan 8.150 nan 0.000 0.445 89 L N -2.201 119.012 121.223 -0.017 0.000 2.217 89 L HA -0.121 4.222 4.340 0.005 0.000 0.211 89 L C 2.503 179.327 176.870 -0.077 0.000 1.107 89 L CA 1.186 55.987 54.840 -0.065 0.000 0.783 89 L CB -0.453 41.593 42.059 -0.023 0.000 0.919 89 L HN 0.619 nan 8.230 nan 0.000 0.442 90 Y N 0.480 120.655 120.300 -0.208 0.000 2.181 90 Y HA -0.281 4.272 4.550 0.005 0.000 0.288 90 Y C 2.216 177.999 175.900 -0.196 0.000 1.146 90 Y CA 1.467 59.345 58.100 -0.369 0.000 1.164 90 Y CB -0.187 37.880 38.460 -0.655 0.000 0.982 90 Y HN -0.015 nan 8.280 nan 0.000 0.515 91 L N 0.074 121.131 121.223 -0.277 0.000 2.042 91 L HA -0.264 4.079 4.340 0.005 0.000 0.210 91 L C 2.461 179.329 176.870 -0.003 0.000 1.076 91 L CA 1.596 56.307 54.840 -0.215 0.000 0.749 91 L CB -0.955 41.028 42.059 -0.127 0.000 0.893 91 L HN 0.325 nan 8.230 nan 0.000 0.432 92 L N -1.370 119.794 121.223 -0.099 0.000 2.079 92 L HA -0.239 4.104 4.340 0.005 0.000 0.210 92 L C 2.632 179.428 176.870 -0.124 0.000 1.081 92 L CA 1.245 56.002 54.840 -0.139 0.000 0.752 92 L CB -0.968 40.935 42.059 -0.259 0.000 0.896 92 L HN 0.318 nan 8.230 nan 0.000 0.433 93 A N 0.272 122.998 122.820 -0.157 0.000 1.898 93 A HA -0.138 4.185 4.320 0.005 0.000 0.216 93 A C 2.263 179.783 177.584 -0.108 0.000 1.181 93 A CA 1.227 53.230 52.037 -0.057 0.000 0.620 93 A CB -0.548 18.350 19.000 -0.170 0.000 0.819 93 A HN 0.344 nan 8.150 nan 0.000 0.442 94 L N -1.081 119.971 121.223 -0.287 0.000 2.017 94 L HA -0.169 4.174 4.340 0.005 0.000 0.208 94 L C 2.804 179.586 176.870 -0.148 0.000 1.073 94 L CA 1.017 55.729 54.840 -0.213 0.000 0.745 94 L CB -0.511 41.426 42.059 -0.204 0.000 0.894 94 L HN 0.243 nan 8.230 nan 0.000 0.432 95 R N 0.364 120.733 120.500 -0.219 0.000 2.127 95 R HA -0.098 4.245 4.340 0.005 0.000 0.238 95 R C 2.228 178.403 176.300 -0.208 0.000 1.134 95 R CA 1.396 57.270 56.100 -0.375 0.000 0.975 95 R CB -1.020 28.998 30.300 -0.471 0.000 0.865 95 R HN 0.360 nan 8.270 nan 0.000 0.447 96 A N 0.863 123.632 122.820 -0.085 0.000 2.067 96 A HA -0.138 4.185 4.320 0.005 0.000 0.219 96 A C 1.689 179.287 177.584 0.024 0.000 1.158 96 A CA 1.365 53.390 52.037 -0.020 0.000 0.661 96 A CB -0.396 18.628 19.000 0.041 0.000 0.801 96 A HN 0.291 nan 8.150 nan 0.000 0.452 97 N N -1.269 117.469 118.700 0.063 0.000 2.276 97 N HA 0.091 4.834 4.740 0.005 0.000 0.212 97 N C -0.096 175.396 175.510 -0.030 0.000 1.127 97 N CA 0.400 53.490 53.050 0.067 0.000 0.834 97 N CB -0.814 37.745 38.487 0.120 0.000 1.014 97 N HN 0.305 nan 8.380 nan 0.000 0.491 98 c N 0.864 119.399 118.600 -0.108 0.000 4.268 98 c HA -0.175 4.398 4.570 0.005 0.000 0.299 98 c C -0.186 173.801 174.090 -0.172 0.000 1.429 98 c CA 0.375 56.604 56.329 -0.166 0.000 2.018 98 c CB -2.575 39.882 42.510 -0.089 0.000 1.277 98 c HN 0.484 nan 8.230 nan 0.000 0.767 99 E N -1.166 118.915 120.200 -0.199 0.000 2.195 99 E HA 0.674 5.027 4.350 0.005 0.000 0.271 99 E C -0.318 176.133 176.600 -0.248 0.000 0.923 99 E CA -0.603 55.726 56.400 -0.118 0.000 0.790 99 E CB 1.067 30.752 29.700 -0.024 0.000 1.155 99 E HN 0.315 nan 8.360 nan 0.000 0.402 100 F N 1.511 121.492 119.950 0.052 0.000 2.379 100 F HA 0.323 4.853 4.527 0.005 0.000 0.332 100 F C 0.676 176.593 175.800 0.196 0.000 1.096 100 F CA -0.738 57.366 58.000 0.173 0.000 1.105 100 F CB 0.682 39.748 39.000 0.109 0.000 1.189 100 F HN 0.355 nan 8.300 nan 0.000 0.515 101 I N 1.763 122.600 120.570 0.445 0.000 2.692 101 I HA 0.489 4.662 4.170 0.005 0.000 0.284 101 I C 0.361 176.551 176.117 0.121 0.000 1.159 101 I CA 0.850 62.203 61.300 0.088 0.000 1.423 101 I CB 0.039 37.897 38.000 -0.238 0.000 1.380 101 I HN 0.665 nan 8.210 nan 0.000 0.580 102 G N 3.506 112.353 108.800 0.078 0.000 2.548 102 G HA2 0.576 4.539 3.960 0.005 0.000 0.301 102 G HA3 0.576 4.539 3.960 0.005 0.000 0.301 102 G C -0.547 174.381 174.900 0.046 0.000 1.349 102 G CA -0.190 44.949 45.100 0.066 0.000 0.792 102 G HN 1.260 nan 8.290 nan 0.000 0.481 103 G N -0.808 108.014 108.800 0.037 0.000 2.796 103 G HA2 -0.156 3.807 3.960 0.005 0.000 0.226 103 G HA3 -0.156 3.807 3.960 0.005 0.000 0.226 103 G C 0.917 175.830 174.900 0.021 0.000 1.381 103 G CA 0.519 45.636 45.100 0.028 0.000 0.867 103 G HN 0.919 nan 8.290 nan 0.000 0.552 104 R N 0.118 120.628 120.500 0.016 0.000 2.073 104 R HA -0.014 4.329 4.340 0.005 0.000 0.229 104 R C 2.623 178.929 176.300 0.010 0.000 1.120 104 R CA 1.573 57.679 56.100 0.011 0.000 0.967 104 R CB -0.268 30.037 30.300 0.008 0.000 0.862 104 R HN 0.615 nan 8.270 nan 0.000 0.436 105 K N 0.382 120.788 120.400 0.011 0.000 2.063 105 K HA -0.113 4.210 4.320 0.005 0.000 0.208 105 K C 2.241 178.851 176.600 0.017 0.000 1.048 105 K CA 1.560 57.853 56.287 0.009 0.000 0.928 105 K CB -0.343 32.163 32.500 0.010 0.000 0.713 105 K HN 0.308 nan 8.250 nan 0.000 0.442 106 G N 1.410 110.225 108.800 0.025 0.000 2.408 106 G HA2 -0.235 3.728 3.960 0.005 0.000 0.217 106 G HA3 -0.235 3.728 3.960 0.005 0.000 0.217 106 G C 1.011 175.916 174.900 0.009 0.000 1.150 106 G CA 0.766 45.880 45.100 0.024 0.000 0.776 106 G HN 0.169 nan 8.290 nan 0.000 0.542 107 D N 0.599 121.005 120.400 0.010 0.000 2.104 107 D HA -0.065 4.578 4.640 0.005 0.000 0.194 107 D C 2.707 179.008 176.300 0.001 0.000 0.994 107 D CA 0.666 54.669 54.000 0.005 0.000 0.830 107 D CB -0.192 40.613 40.800 0.007 0.000 0.959 107 D HN 0.242 nan 8.370 nan 0.000 0.452 108 R N 0.080 120.581 120.500 0.001 0.000 2.081 108 R HA -0.045 4.298 4.340 0.005 0.000 0.235 108 R C 2.583 178.881 176.300 -0.004 0.000 1.131 108 R CA 0.608 56.706 56.100 -0.003 0.000 0.960 108 R CB -0.389 29.907 30.300 -0.006 0.000 0.856 108 R HN 0.244 nan 8.270 nan 0.000 0.436 109 L N 0.205 121.428 121.223 0.001 0.000 2.017 109 L HA -0.188 4.155 4.340 0.005 0.000 0.208 109 L C 2.477 179.347 176.870 -0.000 0.000 1.073 109 L CA 1.138 55.982 54.840 0.007 0.000 0.745 109 L CB -0.607 41.475 42.059 0.039 0.000 0.894 109 L HN 0.029 nan 8.230 nan 0.000 0.432 110 V N -0.523 119.384 119.914 -0.011 0.000 2.282 110 V HA -0.317 3.806 4.120 0.005 0.000 0.249 110 V C 2.609 178.697 176.094 -0.010 0.000 1.057 110 V CA 2.185 64.474 62.300 -0.019 0.000 1.032 110 V CB -0.513 31.298 31.823 -0.021 0.000 0.645 110 V HN 0.407 nan 8.190 nan 0.000 0.447 111 S N -0.891 114.804 115.700 -0.008 0.000 2.368 111 S HA -0.282 4.191 4.470 0.005 0.000 0.225 111 S C 1.968 176.569 174.600 0.000 0.000 1.030 111 S CA 1.607 59.802 58.200 -0.009 0.000 0.999 111 S CB -0.358 62.839 63.200 -0.006 0.000 0.844 111 S HN 0.655 nan 8.310 nan 0.000 0.459 112 Q N 0.131 119.933 119.800 0.004 0.000 2.077 112 Q HA -0.141 4.203 4.340 0.005 0.000 0.206 112 Q C 2.225 178.250 176.000 0.043 0.000 0.989 112 Q CA 1.227 57.038 55.803 0.014 0.000 0.853 112 Q CB -0.332 28.402 28.738 -0.007 0.000 0.907 112 Q HN 0.324 nan 8.270 nan 0.000 0.418 113 L N 1.105 122.347 121.223 0.031 0.000 2.056 113 L HA -0.165 4.178 4.340 0.005 0.000 0.207 113 L C 1.843 178.775 176.870 0.103 0.000 1.078 113 L CA 1.830 56.711 54.840 0.067 0.000 0.749 113 L CB -0.275 41.799 42.059 0.024 0.000 0.901 113 L HN 0.018 nan 8.230 nan 0.000 0.433 114 K N -1.045 119.368 120.400 0.022 0.000 2.057 114 K HA -0.150 4.173 4.320 0.005 0.000 0.206 114 K C 2.194 178.770 176.600 -0.040 0.000 1.050 114 K CA 1.359 57.621 56.287 -0.042 0.000 0.935 114 K CB -0.132 32.310 32.500 -0.097 0.000 0.715 114 K HN 0.227 nan 8.250 nan 0.000 0.439 115 R N 0.070 120.570 120.500 0.001 0.000 2.083 115 R HA -0.177 4.166 4.340 0.005 0.000 0.237 115 R C 2.173 178.503 176.300 0.050 0.000 1.137 115 R CA 1.864 57.972 56.100 0.014 0.000 0.951 115 R CB -0.484 29.834 30.300 0.030 0.000 0.851 115 R HN 0.196 nan 8.270 nan 0.000 0.434 116 F N 1.393 121.317 119.950 -0.043 0.000 2.065 116 F HA -0.246 4.284 4.527 0.005 0.000 0.298 116 F C 1.754 177.536 175.800 -0.029 0.000 1.112 116 F CA 1.665 59.648 58.000 -0.029 0.000 1.212 116 F CB -0.408 38.575 39.000 -0.029 0.000 0.975 116 F HN -0.075 nan 8.300 nan 0.000 0.476 117 L N 0.021 121.108 121.223 -0.225 0.000 2.046 117 L HA -0.186 4.157 4.340 0.005 0.000 0.208 117 L C 2.497 179.241 176.870 -0.210 0.000 1.077 117 L CA 1.726 56.316 54.840 -0.417 0.000 0.747 117 L CB -0.874 40.975 42.059 -0.350 0.000 0.896 117 L HN 0.207 nan 8.230 nan 0.000 0.432 118 E N 0.623 120.744 120.200 -0.132 0.000 2.118 118 E HA -0.242 4.111 4.350 0.005 0.000 0.195 118 E C 1.657 178.218 176.600 -0.066 0.000 0.992 118 E CA 1.679 58.037 56.400 -0.071 0.000 0.804 118 E CB -0.088 29.573 29.700 -0.065 0.000 0.741 118 E HN 0.354 nan 8.360 nan 0.000 0.458 119 D N 0.128 120.472 120.400 -0.093 0.000 2.144 119 D HA -0.117 4.526 4.640 0.005 0.000 0.200 119 D C 1.739 177.965 176.300 -0.122 0.000 0.978 119 D CA 0.922 54.872 54.000 -0.084 0.000 0.833 119 D CB -0.127 40.645 40.800 -0.047 0.000 0.961 119 D HN 0.252 nan 8.370 nan 0.000 0.470 120 E N 0.780 120.857 120.200 -0.204 0.000 2.072 120 E HA -0.158 4.195 4.350 0.005 0.000 0.191 120 E C 1.943 178.481 176.600 -0.103 0.000 0.985 120 E CA 0.536 56.827 56.400 -0.182 0.000 0.801 120 E CB -0.165 29.400 29.700 -0.224 0.000 0.750 120 E HN 0.341 nan 8.360 nan 0.000 0.452 121 K N 1.293 121.712 120.400 0.031 0.000 2.020 121 K HA -0.206 4.117 4.320 0.005 0.000 0.212 121 K C 2.185 178.713 176.600 -0.121 0.000 1.050 121 K CA 1.638 57.922 56.287 -0.005 0.000 0.929 121 K CB -0.016 32.525 32.500 0.068 0.000 0.714 121 K HN -0.030 nan 8.250 nan 0.000 0.443 122 R N 0.038 120.481 120.500 -0.095 0.000 2.073 122 R HA -0.100 4.243 4.340 0.005 0.000 0.234 122 R C 2.510 178.729 176.300 -0.135 0.000 1.134 122 R CA 1.351 57.389 56.100 -0.103 0.000 0.952 122 R CB -0.518 29.746 30.300 -0.060 0.000 0.850 122 R HN 0.280 nan 8.270 nan 0.000 0.433 123 A N 1.339 124.082 122.820 -0.128 0.000 1.908 123 A HA -0.158 4.165 4.320 0.005 0.000 0.218 123 A C 2.210 179.689 177.584 -0.175 0.000 1.181 123 A CA 1.367 53.329 52.037 -0.124 0.000 0.627 123 A CB -0.548 18.387 19.000 -0.110 0.000 0.818 123 A HN 0.205 nan 8.150 nan 0.000 0.445 124 I N -1.029 119.394 120.570 -0.245 0.000 2.226 124 I HA 0.041 4.214 4.170 0.005 0.000 0.245 124 I C 1.386 177.220 176.117 -0.470 0.000 1.100 124 I CA 1.064 62.184 61.300 -0.300 0.000 1.374 124 I CB -0.630 37.182 38.000 -0.313 0.000 1.057 124 I HN 0.568 nan 8.210 nan 0.000 0.413 125 G N 0.019 108.492 108.800 -0.544 0.000 2.692 125 G HA2 -0.205 3.758 3.960 0.005 0.000 0.686 125 G HA3 -0.205 3.758 3.960 0.005 0.000 0.686 125 G C 0.353 174.631 174.900 -1.036 0.000 1.243 125 G CA -0.136 44.430 45.100 -0.891 0.000 0.782 125 G HN 0.711 nan 8.290 nan 0.000 0.625 126 H N 0.232 119.160 119.070 -0.237 0.000 1.453 126 H HA -0.378 4.181 4.556 0.005 0.000 0.090 126 H C 1.201 176.334 175.328 -0.325 0.000 1.207 126 H CA 3.006 58.921 56.048 -0.221 0.000 1.901 126 H CB -0.966 28.710 29.762 -0.143 0.000 2.257 126 H HN 1.617 nan 8.280 nan 0.000 0.961 127 N N 0.263 119.000 118.700 0.061 0.000 2.642 127 N HA 0.210 4.953 4.740 0.005 0.000 0.308 127 N C -0.783 174.766 175.510 0.064 0.000 1.914 127 N CA 0.065 53.088 53.050 -0.045 0.000 0.893 127 N CB 0.479 38.992 38.487 0.043 0.000 1.322 127 N HN 0.765 nan 8.380 nan 0.000 0.490 128 H N -2.298 116.609 119.070 -0.272 0.000 3.898 128 H HA -0.155 4.404 4.556 0.005 0.000 0.171 128 H C -0.546 174.730 175.328 -0.086 0.000 0.920 128 H CA 1.085 57.000 56.048 -0.221 0.000 1.238 128 H CB -0.913 28.742 29.762 -0.178 0.000 0.997 128 H HN 0.480 nan 8.280 nan 0.000 0.380 129 Q N 1.603 121.520 119.800 0.195 0.000 2.330 129 Q HA 0.421 4.764 4.340 0.005 0.000 0.279 129 Q C 1.277 177.348 176.000 0.118 0.000 1.024 129 Q CA 1.396 57.321 55.803 0.203 0.000 0.900 129 Q CB 0.883 29.783 28.738 0.270 0.000 1.221 129 Q HN 0.643 nan 8.270 nan 0.000 0.396 130 G N 2.118 110.960 108.800 0.069 0.000 2.784 130 G HA2 -0.103 3.860 3.960 0.005 0.000 0.686 130 G HA3 -0.103 3.860 3.960 0.005 0.000 0.686 130 G C -1.191 173.679 174.900 -0.049 0.000 1.156 130 G CA -0.901 44.233 45.100 0.056 0.000 0.757 130 G HN 0.712 nan 8.290 nan 0.000 0.642 131 H N 1.726 120.729 119.070 -0.111 0.000 2.616 131 H HA 0.509 5.068 4.556 0.004 0.000 0.353 131 H C -2.118 173.078 175.328 -0.221 0.000 1.170 131 H CA -1.481 54.475 56.048 -0.152 0.000 1.212 131 H CB 2.086 31.739 29.762 -0.181 0.000 1.653 131 H HN 0.345 nan 8.280 nan 0.000 0.537 132 P HA 0.009 nan 4.420 nan 0.000 0.268 132 P C 0.853 178.098 177.300 -0.092 0.000 1.205 132 P CA 0.034 62.977 63.100 -0.261 0.000 0.771 132 P CB 1.074 32.514 31.700 -0.434 0.000 0.858 133 R N 1.796 122.263 120.500 -0.055 0.000 2.105 133 R HA -0.137 4.206 4.340 0.005 0.000 0.239 133 R C 1.449 177.801 176.300 0.088 0.000 1.135 133 R CA 2.428 58.538 56.100 0.017 0.000 0.967 133 R CB -0.433 29.890 30.300 0.039 0.000 0.861 133 R HN 0.686 nan 8.270 nan 0.000 0.442 134 T N -2.774 111.857 114.554 0.128 0.000 3.538 134 T HA 0.199 4.552 4.350 0.005 0.000 0.204 134 T C 0.657 175.479 174.700 0.202 0.000 0.870 134 T CA 0.298 62.523 62.100 0.210 0.000 1.727 134 T CB 0.034 69.099 68.868 0.329 0.000 1.685 134 T HN 0.325 nan 8.240 nan 0.000 0.454 135 S N -1.095 114.717 115.700 0.186 0.000 2.615 135 S HA 0.440 4.913 4.470 0.005 0.000 0.268 135 S C -0.253 174.430 174.600 0.138 0.000 1.146 135 S CA -0.844 57.470 58.200 0.189 0.000 0.818 135 S CB 0.307 63.695 63.200 0.314 0.000 1.111 135 S HN 0.299 nan 8.310 nan 0.000 0.465 136 Y N -0.086 120.344 120.300 0.216 0.000 2.439 136 Y HA 0.015 4.567 4.550 0.005 0.000 0.292 136 Y C 2.191 178.247 175.900 0.260 0.000 1.130 136 Y CA 1.595 59.810 58.100 0.192 0.000 1.254 136 Y CB -0.451 38.071 38.460 0.103 0.000 1.000 136 Y HN 0.859 nan 8.280 nan 0.000 0.554 137 Y N 0.982 121.450 120.300 0.281 0.000 2.145 137 Y HA -0.307 4.246 4.550 0.005 0.000 0.286 137 Y C 2.251 178.271 175.900 0.200 0.000 1.145 137 Y CA 1.920 60.139 58.100 0.199 0.000 1.148 137 Y CB -0.318 38.229 38.460 0.146 0.000 0.981 137 Y HN 0.126 nan 8.280 nan 0.000 0.507 138 Q N -1.608 118.455 119.800 0.439 0.000 2.123 138 Q HA -0.219 4.124 4.340 0.005 0.000 0.199 138 Q C 1.988 178.220 176.000 0.387 0.000 0.966 138 Q CA 1.486 57.513 55.803 0.372 0.000 0.845 138 Q CB -0.450 28.549 28.738 0.435 0.000 0.907 138 Q HN 0.602 nan 8.270 nan 0.000 0.439 139 Y N 1.548 121.979 120.300 0.219 0.000 2.053 139 Y HA -0.319 4.234 4.550 0.006 0.000 0.277 139 Y C 2.575 178.534 175.900 0.099 0.000 1.159 139 Y CA 2.060 60.232 58.100 0.120 0.000 1.125 139 Y CB -0.259 38.222 38.460 0.034 0.000 0.969 139 Y HN 0.015 nan 8.280 nan 0.000 0.492 140 S N 0.188 116.017 115.700 0.216 0.000 2.359 140 S HA -0.229 4.244 4.470 0.005 0.000 0.224 140 S C 1.903 176.456 174.600 -0.079 0.000 1.035 140 S CA 1.422 59.627 58.200 0.009 0.000 1.018 140 S CB -0.894 62.259 63.200 -0.078 0.000 0.876 140 S HN 0.437 nan 8.310 nan 0.000 0.448 141 L N 2.314 123.472 121.223 -0.108 0.000 2.042 141 L HA -0.030 4.313 4.340 0.005 0.000 0.210 141 L C 2.260 179.103 176.870 -0.046 0.000 1.076 141 L CA 2.052 56.818 54.840 -0.123 0.000 0.749 141 L CB -1.387 40.587 42.059 -0.141 0.000 0.893 141 L HN 0.308 nan 8.230 nan 0.000 0.432 142 G N -0.276 108.538 108.800 0.022 0.000 2.421 142 G HA2 -0.249 3.714 3.960 0.005 0.000 0.216 142 G HA3 -0.249 3.714 3.960 0.005 0.000 0.216 142 G C 1.628 176.519 174.900 -0.015 0.000 1.171 142 G CA 1.168 46.292 45.100 0.040 0.000 0.775 142 G HN 0.479 nan 8.290 nan 0.000 0.543 143 I N 0.142 120.674 120.570 -0.063 0.000 2.179 143 I HA -0.144 4.029 4.170 0.005 0.000 0.242 143 I C 2.622 178.733 176.117 -0.010 0.000 1.088 143 I CA 0.768 62.040 61.300 -0.048 0.000 1.357 143 I CB -0.356 37.614 38.000 -0.051 0.000 1.051 143 I HN 0.179 nan 8.210 nan 0.000 0.409 144 L N 1.528 122.735 121.223 -0.027 0.000 2.012 144 L HA -0.201 4.142 4.340 0.005 0.000 0.210 144 L C 2.601 179.474 176.870 0.005 0.000 1.073 144 L CA 2.269 57.100 54.840 -0.014 0.000 0.748 144 L CB -0.862 41.174 42.059 -0.039 0.000 0.891 144 L HN 0.203 nan 8.230 nan 0.000 0.431 145 A N -0.628 122.189 122.820 -0.005 0.000 1.908 145 A HA -0.192 4.131 4.320 0.005 0.000 0.218 145 A C 2.296 179.948 177.584 0.114 0.000 1.181 145 A CA 2.155 54.210 52.037 0.030 0.000 0.627 145 A CB -0.932 18.064 19.000 -0.005 0.000 0.818 145 A HN 0.533 nan 8.150 nan 0.000 0.445 146 L N -1.251 120.014 121.223 0.070 0.000 2.109 146 L HA -0.186 4.157 4.340 0.005 0.000 0.207 146 L C 2.812 179.757 176.870 0.126 0.000 1.086 146 L CA 1.182 56.074 54.840 0.087 0.000 0.760 146 L CB -0.596 41.487 42.059 0.040 0.000 0.910 146 L HN 0.664 nan 8.230 nan 0.000 0.437 147 c N 0.051 118.705 118.600 0.091 0.000 2.413 147 c HA -0.137 4.436 4.570 0.005 0.000 0.276 147 c C 2.895 177.046 174.090 0.102 0.000 1.236 147 c CA 1.194 57.577 56.329 0.090 0.000 1.735 147 c CB -0.576 41.975 42.510 0.068 0.000 2.031 147 c HN 0.503 nan 8.230 nan 0.000 0.474 148 V N -1.447 118.511 119.914 0.073 0.000 2.720 148 V HA -0.118 4.005 4.120 0.005 0.000 0.256 148 V C 1.982 178.059 176.094 -0.028 0.000 1.082 148 V CA 2.174 64.472 62.300 -0.002 0.000 1.101 148 V CB -1.355 30.416 31.823 -0.087 0.000 0.693 148 V HN 0.710 nan 8.190 nan 0.000 0.479 149 H N 0.478 119.617 119.070 0.116 0.000 2.524 149 H HA 0.215 4.774 4.556 0.005 0.000 0.280 149 H C 0.533 176.031 175.328 0.283 0.000 1.018 149 H CA 0.434 56.648 56.048 0.278 0.000 1.165 149 H CB 0.343 30.210 29.762 0.175 0.000 1.411 149 H HN 0.489 nan 8.280 nan 0.000 0.569 150 Q N 0.241 120.200 119.800 0.264 0.000 2.480 150 Q HA -0.174 4.169 4.340 0.005 0.000 0.265 150 Q C -0.364 175.699 176.000 0.105 0.000 1.072 150 Q CA 0.748 56.637 55.803 0.143 0.000 1.018 150 Q CB -1.317 27.462 28.738 0.068 0.000 1.433 150 Q HN 0.422 nan 8.270 nan 0.000 0.513 151 K N 0.933 121.410 120.400 0.128 0.000 2.211 151 K HA 0.345 4.668 4.320 0.005 0.000 0.275 151 K C 0.522 177.165 176.600 0.071 0.000 1.024 151 K CA -0.519 55.819 56.287 0.085 0.000 0.887 151 K CB 1.471 34.017 32.500 0.076 0.000 1.084 151 K HN 0.148 nan 8.250 nan 0.000 0.463 152 R N 1.991 122.530 120.500 0.064 0.000 2.438 152 R HA 0.163 4.506 4.340 0.005 0.000 0.287 152 R C -0.103 176.242 176.300 0.075 0.000 1.077 152 R CA -0.341 55.803 56.100 0.073 0.000 1.034 152 R CB 0.717 31.064 30.300 0.078 0.000 0.993 152 R HN 0.473 nan 8.270 nan 0.000 0.459 153 V N 2.242 122.203 119.914 0.079 0.000 2.547 153 V HA 0.324 4.447 4.120 0.005 0.000 0.299 153 V C -0.326 175.876 176.094 0.180 0.000 1.040 153 V CA -0.964 61.381 62.300 0.074 0.000 0.913 153 V CB 1.388 33.216 31.823 0.009 0.000 0.992 153 V HN 0.781 nan 8.190 nan 0.000 0.449 154 H N 2.963 122.049 119.070 0.026 0.000 3.177 154 H HA -0.002 4.557 4.556 0.005 0.000 0.313 154 H C 0.793 176.150 175.328 0.048 0.000 0.983 154 H CA 1.291 57.357 56.048 0.031 0.000 1.358 154 H CB 0.198 29.975 29.762 0.025 0.000 1.294 154 H HN 0.886 nan 8.280 nan 0.000 0.587 155 D N 1.098 121.578 120.400 0.135 0.000 2.149 155 D HA -0.191 4.452 4.640 0.005 0.000 0.198 155 D C 2.008 178.384 176.300 0.127 0.000 0.990 155 D CA 1.871 55.935 54.000 0.106 0.000 0.839 155 D CB -0.056 40.779 40.800 0.057 0.000 0.948 155 D HN 0.611 nan 8.370 nan 0.000 0.460 156 S N -0.352 115.424 115.700 0.125 0.000 2.383 156 S HA -0.130 4.343 4.470 0.005 0.000 0.227 156 S C 2.131 176.829 174.600 0.163 0.000 1.026 156 S CA 0.865 59.138 58.200 0.121 0.000 0.981 156 S CB -0.630 62.623 63.200 0.088 0.000 0.818 156 S HN 0.112 nan 8.310 nan 0.000 0.472 157 V N 1.866 121.891 119.914 0.184 0.000 2.233 157 V HA -0.157 3.966 4.120 0.005 0.000 0.247 157 V C 2.733 178.995 176.094 0.281 0.000 1.050 157 V CA 1.913 64.330 62.300 0.195 0.000 1.010 157 V CB -0.932 30.926 31.823 0.060 0.000 0.637 157 V HN 0.488 nan 8.190 nan 0.000 0.444 158 V N 0.930 120.979 119.914 0.225 0.000 2.343 158 V HA -0.185 3.938 4.120 0.005 0.000 0.247 158 V C 2.696 178.979 176.094 0.315 0.000 1.051 158 V CA 2.069 64.535 62.300 0.277 0.000 1.036 158 V CB -1.618 30.336 31.823 0.218 0.000 0.654 158 V HN 0.627 nan 8.190 nan 0.000 0.451 159 G N 0.242 109.187 108.800 0.243 0.000 2.556 159 G HA2 -0.314 3.649 3.960 0.005 0.000 0.220 159 G HA3 -0.314 3.649 3.960 0.005 0.000 0.220 159 G C 1.643 176.732 174.900 0.316 0.000 1.156 159 G CA 1.030 46.270 45.100 0.234 0.000 0.766 159 G HN 0.397 nan 8.290 nan 0.000 0.583 160 K N -0.238 120.363 120.400 0.335 0.000 2.097 160 K HA 0.004 4.327 4.320 0.005 0.000 0.206 160 K C 2.402 179.232 176.600 0.383 0.000 1.049 160 K CA 0.732 57.243 56.287 0.373 0.000 0.933 160 K CB -0.550 32.065 32.500 0.191 0.000 0.717 160 K HN 0.384 nan 8.250 nan 0.000 0.442 161 L N 1.188 122.688 121.223 0.462 0.000 2.072 161 L HA -0.043 4.300 4.340 0.005 0.000 0.205 161 L C 2.109 179.236 176.870 0.428 0.000 1.079 161 L CA 1.224 56.338 54.840 0.456 0.000 0.752 161 L CB -0.515 41.896 42.059 0.587 0.000 0.906 161 L HN 0.025 nan 8.230 nan 0.000 0.436 162 L N -1.570 119.900 121.223 0.413 0.000 1.971 162 L HA -0.301 4.042 4.340 0.005 0.000 0.215 162 L C 2.545 179.500 176.870 0.140 0.000 1.072 162 L CA 2.020 56.967 54.840 0.177 0.000 0.758 162 L CB -0.998 41.089 42.059 0.047 0.000 0.889 162 L HN 0.326 nan 8.230 nan 0.000 0.433 163 Y N 0.608 120.945 120.300 0.061 0.000 2.165 163 Y HA -0.333 4.220 4.550 0.004 0.000 0.286 163 Y C 2.452 178.261 175.900 -0.151 0.000 1.155 163 Y CA 1.360 59.445 58.100 -0.026 0.000 1.164 163 Y CB -0.423 37.936 38.460 -0.168 0.000 0.978 163 Y HN 0.144 nan 8.280 nan 0.000 0.513 164 A N -0.902 121.942 122.820 0.041 0.000 1.940 164 A HA -0.162 4.161 4.320 0.005 0.000 0.219 164 A C 2.377 179.870 177.584 -0.150 0.000 1.176 164 A CA 2.028 53.965 52.037 -0.166 0.000 0.631 164 A CB -1.280 17.402 19.000 -0.530 0.000 0.814 164 A HN 0.351 nan 8.150 nan 0.000 0.446 165 V N -0.249 119.643 119.914 -0.038 0.000 2.379 165 V HA -0.214 3.909 4.120 0.005 0.000 0.245 165 V C 2.393 178.440 176.094 -0.078 0.000 1.044 165 V CA 2.196 64.506 62.300 0.016 0.000 1.036 165 V CB -0.669 31.276 31.823 0.203 0.000 0.664 165 V HN 0.646 nan 8.190 nan 0.000 0.453 166 E N -1.161 118.945 120.200 -0.157 0.000 2.072 166 E HA -0.109 4.244 4.350 0.005 0.000 0.191 166 E C 0.427 176.721 176.600 -0.511 0.000 0.985 166 E CA 0.785 56.986 56.400 -0.332 0.000 0.801 166 E CB 0.018 29.505 29.700 -0.355 0.000 0.750 166 E HN 0.657 nan 8.360 nan 0.000 0.452 167 H N 0.566 119.383 119.070 -0.422 0.000 2.476 167 H HA 0.198 4.756 4.556 0.005 0.000 0.328 167 H C -0.514 174.673 175.328 -0.235 0.000 1.073 167 H CA -0.717 55.046 56.048 -0.475 0.000 1.229 167 H CB 0.701 29.834 29.762 -1.048 0.000 1.432 167 H HN -0.151 nan 8.280 nan 0.000 0.477 168 K N 1.267 121.626 120.400 -0.068 0.000 0.847 168 K HA -0.133 4.190 4.320 0.005 0.000 0.800 168 K C -2.660 173.943 176.600 0.005 0.000 2.306 168 K CA -0.188 56.093 56.287 -0.011 0.000 1.514 168 K CB -1.617 30.903 32.500 0.034 0.000 2.737 168 K HN 0.602 nan 8.250 nan 0.000 0.219 169 P HA -0.116 nan 4.420 nan 0.000 0.243 169 P C 0.014 177.379 177.300 0.108 0.000 1.107 169 P CA 0.658 63.797 63.100 0.065 0.000 0.848 169 P CB -0.439 31.294 31.700 0.055 0.000 0.771 170 H N 4.062 123.124 119.070 -0.013 0.000 3.192 170 H HA -0.072 4.487 4.556 0.005 0.000 0.295 170 H C 0.906 176.235 175.328 0.002 0.000 0.943 170 H CA -0.094 55.942 56.048 -0.019 0.000 1.416 170 H CB 0.350 30.099 29.762 -0.022 0.000 1.434 170 H HN 0.178 nan 8.280 nan 0.000 0.565 171 L N 4.624 125.742 121.223 -0.175 0.000 1.978 171 L HA -0.224 4.120 4.340 0.005 0.000 0.218 171 L C 1.044 177.749 176.870 -0.274 0.000 1.075 171 L CA 1.371 56.104 54.840 -0.180 0.000 0.767 171 L CB -0.596 41.375 42.059 -0.146 0.000 0.890 171 L HN 0.583 nan 8.230 nan 0.000 0.434 172 L N 1.155 122.117 121.223 -0.434 0.000 2.628 172 L HA -0.126 4.217 4.340 0.005 0.000 0.292 172 L C 0.705 177.465 176.870 -0.183 0.000 1.250 172 L CA 0.576 55.258 54.840 -0.264 0.000 0.892 172 L CB -0.801 41.151 42.059 -0.178 0.000 1.138 172 L HN 0.393 nan 8.230 nan 0.000 0.502 173 Q N 2.618 122.474 119.800 0.093 0.000 2.474 173 Q HA -0.028 4.315 4.340 0.005 0.000 0.256 173 Q C 0.886 176.995 176.000 0.182 0.000 1.048 173 Q CA -0.222 55.698 55.803 0.195 0.000 0.922 173 Q CB 0.514 29.480 28.738 0.381 0.000 1.288 173 Q HN 0.455 nan 8.270 nan 0.000 0.484 174 D N 0.424 120.944 120.400 0.200 0.000 2.117 174 D HA -0.184 4.459 4.640 0.005 0.000 0.197 174 D C 1.693 178.094 176.300 0.170 0.000 0.987 174 D CA 1.548 55.664 54.000 0.192 0.000 0.829 174 D CB -0.143 40.762 40.800 0.175 0.000 0.961 174 D HN 0.670 nan 8.370 nan 0.000 0.460 175 H N 0.993 120.116 119.070 0.089 0.000 2.352 175 H HA -0.122 4.437 4.556 0.005 0.000 0.299 175 H C 1.940 177.280 175.328 0.020 0.000 1.097 175 H CA 2.552 58.614 56.048 0.023 0.000 1.311 175 H CB -0.102 29.614 29.762 -0.076 0.000 1.377 175 H HN 0.095 nan 8.280 nan 0.000 0.504 176 V N -2.620 117.273 119.914 -0.036 0.000 3.052 176 V HA 0.026 4.149 4.120 0.005 0.000 0.254 176 V C 2.217 178.345 176.094 0.057 0.000 1.100 176 V CA 0.934 63.206 62.300 -0.047 0.000 1.112 176 V CB -0.380 31.535 31.823 0.154 0.000 0.738 176 V HN 0.364 nan 8.190 nan 0.000 0.469 177 S N 1.447 117.218 115.700 0.118 0.000 2.490 177 S HA -0.263 4.210 4.470 0.005 0.000 0.243 177 S C 1.903 176.604 174.600 0.168 0.000 1.052 177 S CA 2.638 60.964 58.200 0.210 0.000 1.254 177 S CB -0.715 62.646 63.200 0.268 0.000 1.191 177 S HN 0.542 nan 8.310 nan 0.000 0.422 178 V N 2.199 122.191 119.914 0.129 0.000 2.287 178 V HA -0.230 3.893 4.120 0.005 0.000 0.248 178 V C 1.945 178.105 176.094 0.111 0.000 1.053 178 V CA 2.377 64.741 62.300 0.107 0.000 1.027 178 V CB -1.206 30.692 31.823 0.125 0.000 0.646 178 V HN 0.457 nan 8.190 nan 0.000 0.447 179 D N -0.070 120.401 120.400 0.118 0.000 2.104 179 D HA -0.163 4.480 4.640 0.005 0.000 0.194 179 D C 2.236 178.718 176.300 0.303 0.000 0.994 179 D CA 1.916 56.030 54.000 0.191 0.000 0.830 179 D CB -0.516 40.351 40.800 0.111 0.000 0.959 179 D HN 0.381 nan 8.370 nan 0.000 0.452 180 T N 0.565 115.294 114.554 0.292 0.000 2.746 180 T HA -0.113 4.240 4.350 0.005 0.000 0.267 180 T C 1.943 176.723 174.700 0.132 0.000 1.039 180 T CA 0.878 63.151 62.100 0.288 0.000 1.142 180 T CB -0.110 68.927 68.868 0.283 0.000 0.866 180 T HN 0.125 nan 8.240 nan 0.000 0.444 181 M N 1.193 120.860 119.600 0.111 0.000 2.086 181 M HA -0.033 4.450 4.480 0.005 0.000 0.261 181 M C 2.915 179.218 176.300 0.005 0.000 1.067 181 M CA 1.608 56.941 55.300 0.056 0.000 1.116 181 M CB -1.245 31.387 32.600 0.054 0.000 1.348 181 M HN 0.319 nan 8.290 nan 0.000 0.407 182 A N 0.296 123.126 122.820 0.016 0.000 1.865 182 A HA -0.231 4.092 4.320 0.005 0.000 0.217 182 A C 2.235 179.792 177.584 -0.044 0.000 1.191 182 A CA 2.144 54.173 52.037 -0.013 0.000 0.623 182 A CB -0.684 18.325 19.000 0.015 0.000 0.826 182 A HN 0.450 nan 8.150 nan 0.000 0.444 183 M N 0.056 119.624 119.600 -0.054 0.000 2.117 183 M HA -0.002 4.481 4.480 0.005 0.000 0.262 183 M C 2.168 178.343 176.300 -0.208 0.000 1.065 183 M CA 1.702 56.906 55.300 -0.160 0.000 1.114 183 M CB -0.672 31.674 32.600 -0.423 0.000 1.361 183 M HN 0.387 nan 8.290 nan 0.000 0.408 184 A N -0.530 122.151 122.820 -0.231 0.000 1.902 184 A HA 0.018 4.341 4.320 0.005 0.000 0.217 184 A C 2.359 179.510 177.584 -0.721 0.000 1.181 184 A CA 1.794 53.528 52.037 -0.505 0.000 0.623 184 A CB -1.821 16.938 19.000 -0.401 0.000 0.818 184 A HN 0.600 nan 8.150 nan 0.000 0.443 185 G N -0.528 108.104 108.800 -0.280 0.000 2.476 185 G HA2 -0.285 3.679 3.960 0.005 0.000 0.218 185 G HA3 -0.285 3.679 3.960 0.005 0.000 0.218 185 G C 1.651 176.517 174.900 -0.056 0.000 1.164 185 G CA 1.315 46.381 45.100 -0.056 0.000 0.768 185 G HN 0.467 nan 8.290 nan 0.000 0.560 186 M N 0.680 120.230 119.600 -0.084 0.000 2.213 186 M HA 0.011 4.494 4.480 0.005 0.000 0.263 186 M C 3.058 179.336 176.300 -0.037 0.000 1.062 186 M CA 1.174 56.456 55.300 -0.032 0.000 1.105 186 M CB -0.254 32.345 32.600 -0.002 0.000 1.385 186 M HN 0.347 nan 8.290 nan 0.000 0.417 187 A N 0.628 123.366 122.820 -0.137 0.000 1.877 187 A HA -0.162 4.161 4.320 0.005 0.000 0.216 187 A C 1.779 179.381 177.584 0.030 0.000 1.186 187 A CA 1.572 53.544 52.037 -0.108 0.000 0.620 187 A CB -0.865 18.007 19.000 -0.213 0.000 0.822 187 A HN 0.362 nan 8.150 nan 0.000 0.443 188 F N 0.541 120.516 119.950 0.042 0.000 2.102 188 F HA -0.135 4.395 4.527 0.005 0.000 0.298 188 F C 3.053 178.870 175.800 0.028 0.000 1.105 188 F CA 1.016 59.038 58.000 0.037 0.000 1.239 188 F CB -1.255 37.763 39.000 0.030 0.000 0.991 188 F HN 0.324 nan 8.300 nan 0.000 0.474 189 S N -0.646 115.184 115.700 0.217 0.000 2.359 189 S HA -0.276 4.197 4.470 0.005 0.000 0.224 189 S C 2.438 177.093 174.600 0.092 0.000 1.035 189 S CA 1.713 59.985 58.200 0.121 0.000 1.018 189 S CB -1.157 62.090 63.200 0.077 0.000 0.876 189 S HN 0.525 nan 8.310 nan 0.000 0.448 190 c N 1.123 119.773 118.600 0.083 0.000 2.429 190 c HA 0.080 4.653 4.570 0.005 0.000 0.277 190 c C 2.599 176.739 174.090 0.082 0.000 1.262 190 c CA 0.962 57.333 56.329 0.069 0.000 1.733 190 c CB -1.801 40.743 42.510 0.056 0.000 2.010 190 c HN 0.721 nan 8.230 nan 0.000 0.483 191 L N 0.506 121.796 121.223 0.112 0.000 2.012 191 L HA -0.167 4.176 4.340 0.005 0.000 0.210 191 L C 2.680 179.602 176.870 0.086 0.000 1.073 191 L CA 2.241 57.148 54.840 0.112 0.000 0.748 191 L CB -0.969 41.185 42.059 0.158 0.000 0.891 191 L HN 0.497 nan 8.230 nan 0.000 0.431 192 E N 0.732 120.984 120.200 0.086 0.000 2.012 192 E HA -0.241 4.112 4.350 0.005 0.000 0.197 192 E C 2.315 178.944 176.600 0.048 0.000 1.007 192 E CA 1.397 57.832 56.400 0.058 0.000 0.816 192 E CB -0.148 29.585 29.700 0.056 0.000 0.762 192 E HN 0.371 nan 8.360 nan 0.000 0.451 193 L N 0.459 121.712 121.223 0.049 0.000 2.187 193 L HA -0.175 4.168 4.340 0.005 0.000 0.213 193 L C 2.330 179.225 176.870 0.041 0.000 1.100 193 L CA 0.961 55.825 54.840 0.040 0.000 0.765 193 L CB -0.125 41.957 42.059 0.038 0.000 0.904 193 L HN 0.091 nan 8.230 nan 0.000 0.437 194 S N -1.411 114.318 115.700 0.049 0.000 2.503 194 S HA 0.010 4.483 4.470 0.005 0.000 0.215 194 S C 0.729 175.354 174.600 0.043 0.000 1.003 194 S CA -0.023 58.206 58.200 0.049 0.000 0.910 194 S CB -0.079 63.157 63.200 0.060 0.000 0.790 194 S HN 0.484 nan 8.310 nan 0.000 0.514 195 N N 0.778 119.503 118.700 0.042 0.000 2.714 195 N HA -0.158 4.585 4.740 0.005 0.000 0.252 195 N C 0.279 175.813 175.510 0.040 0.000 1.014 195 N CA 0.212 53.284 53.050 0.037 0.000 0.735 195 N CB -1.668 36.835 38.487 0.027 0.000 0.924 195 N HN 0.401 nan 8.380 nan 0.000 0.540 196 L N -1.069 120.185 121.223 0.052 0.000 2.375 196 L HA 0.088 4.431 4.340 0.005 0.000 0.215 196 L C 0.072 176.976 176.870 0.057 0.000 1.108 196 L CA 0.676 55.549 54.840 0.055 0.000 0.830 196 L CB 0.012 42.110 42.059 0.066 0.000 0.959 196 L HN 0.285 nan 8.230 nan 0.000 0.457 197 N N -0.580 118.155 118.700 0.059 0.000 2.791 197 N HA 0.139 4.882 4.740 0.005 0.000 0.265 197 N C -2.048 173.486 175.510 0.040 0.000 1.580 197 N CA -0.994 52.089 53.050 0.054 0.000 0.809 197 N CB 0.704 39.234 38.487 0.072 0.000 1.178 197 N HN -0.102 nan 8.380 nan 0.000 0.499 198 P HA -0.173 nan 4.420 nan 0.000 0.222 198 P C 0.802 178.112 177.300 0.016 0.000 1.147 198 P CA 0.955 64.068 63.100 0.021 0.000 0.790 198 P CB 0.455 32.166 31.700 0.017 0.000 0.780 199 K N 0.078 120.490 120.400 0.019 0.000 2.574 199 K HA -0.071 4.252 4.320 0.005 0.000 0.193 199 K C 1.323 177.933 176.600 0.017 0.000 1.035 199 K CA 0.774 57.070 56.287 0.016 0.000 0.982 199 K CB 0.077 32.587 32.500 0.015 0.000 0.795 199 K HN 0.483 nan 8.250 nan 0.000 0.491 200 Q N -1.153 118.658 119.800 0.018 0.000 2.063 200 Q HA 0.164 4.507 4.340 0.005 0.000 0.245 200 Q C 1.070 177.065 176.000 -0.008 0.000 0.828 200 Q CA -0.310 55.499 55.803 0.009 0.000 1.089 200 Q CB 0.340 29.091 28.738 0.022 0.000 1.232 200 Q HN -0.044 nan 8.270 nan 0.000 0.445 201 R N 1.522 122.021 120.500 -0.003 0.000 2.096 201 R HA -0.188 4.155 4.340 0.005 0.000 0.240 201 R C 1.134 177.417 176.300 -0.027 0.000 1.139 201 R CA 2.217 58.313 56.100 -0.008 0.000 0.952 201 R CB 0.095 30.395 30.300 0.000 0.000 0.854 201 R HN 0.260 nan 8.270 nan 0.000 0.436 202 N N 0.438 119.121 118.700 -0.028 0.000 2.171 202 N HA -0.094 4.649 4.740 0.005 0.000 0.184 202 N C 1.836 177.308 175.510 -0.064 0.000 1.021 202 N CA 1.014 54.041 53.050 -0.038 0.000 0.854 202 N CB -0.153 38.318 38.487 -0.027 0.000 0.994 202 N HN 0.186 nan 8.380 nan 0.000 0.426 203 R N 0.167 120.628 120.500 -0.066 0.000 2.091 203 R HA -0.040 4.303 4.340 0.005 0.000 0.238 203 R C 2.077 178.263 176.300 -0.191 0.000 1.136 203 R CA 1.174 57.215 56.100 -0.100 0.000 0.959 203 R CB -0.301 29.961 30.300 -0.063 0.000 0.856 203 R HN 0.271 nan 8.270 nan 0.000 0.437 204 I N 0.803 121.259 120.570 -0.189 0.000 2.226 204 I HA -0.322 3.851 4.170 0.005 0.000 0.245 204 I C 2.454 178.427 176.117 -0.240 0.000 1.100 204 I CA 1.164 62.286 61.300 -0.296 0.000 1.374 204 I CB -0.461 37.463 38.000 -0.127 0.000 1.057 204 I HN 0.319 nan 8.210 nan 0.000 0.413 205 N N 0.947 119.573 118.700 -0.123 0.000 2.104 205 N HA -0.174 4.569 4.740 0.005 0.000 0.190 205 N C 1.840 177.295 175.510 -0.093 0.000 1.024 205 N CA 1.482 54.486 53.050 -0.078 0.000 0.853 205 N CB 0.056 38.514 38.487 -0.049 0.000 1.008 205 N HN 0.152 nan 8.380 nan 0.000 0.424 206 L N 1.071 122.223 121.223 -0.118 0.000 2.156 206 L HA 0.054 4.397 4.340 0.005 0.000 0.208 206 L C 2.432 179.212 176.870 -0.150 0.000 1.095 206 L CA 0.971 55.741 54.840 -0.116 0.000 0.770 206 L CB -0.933 41.060 42.059 -0.110 0.000 0.914 206 L HN 0.095 nan 8.230 nan 0.000 0.439 207 A N -0.885 121.785 122.820 -0.249 0.000 1.969 207 A HA -0.131 4.192 4.320 0.005 0.000 0.218 207 A C 2.334 179.857 177.584 -0.103 0.000 1.169 207 A CA 1.269 53.119 52.037 -0.311 0.000 0.635 207 A CB -0.616 17.869 19.000 -0.858 0.000 0.810 207 A HN 0.349 nan 8.150 nan 0.000 0.445 208 L N -0.741 120.441 121.223 -0.068 0.000 2.017 208 L HA -0.211 4.132 4.340 0.005 0.000 0.208 208 L C 2.641 179.523 176.870 0.020 0.000 1.073 208 L CA 2.019 56.897 54.840 0.064 0.000 0.745 208 L CB -0.292 41.799 42.059 0.053 0.000 0.894 208 L HN 0.476 nan 8.230 nan 0.000 0.432 209 K N -0.307 120.080 120.400 -0.022 0.000 2.057 209 K HA -0.176 4.147 4.320 0.005 0.000 0.207 209 K C 2.314 178.894 176.600 -0.034 0.000 1.049 209 K CA 1.072 57.342 56.287 -0.029 0.000 0.931 209 K CB -0.103 32.373 32.500 -0.039 0.000 0.714 209 K HN -0.057 nan 8.250 nan 0.000 0.440 210 R N 0.552 121.026 120.500 -0.043 0.000 2.115 210 R HA -0.137 4.206 4.340 0.005 0.000 0.239 210 R C 2.264 178.552 176.300 -0.021 0.000 1.133 210 R CA 1.719 57.792 56.100 -0.045 0.000 0.935 210 R CB -1.132 29.132 30.300 -0.061 0.000 0.853 210 R HN 0.205 nan 8.270 nan 0.000 0.433 211 V N 1.294 121.225 119.914 0.028 0.000 2.282 211 V HA -0.306 3.817 4.120 0.005 0.000 0.249 211 V C 2.695 178.775 176.094 -0.022 0.000 1.057 211 V CA 2.232 64.556 62.300 0.041 0.000 1.032 211 V CB -0.556 31.343 31.823 0.126 0.000 0.645 211 V HN 0.471 nan 8.190 nan 0.000 0.447 212 Q N -0.276 119.506 119.800 -0.031 0.000 2.030 212 Q HA -0.294 4.049 4.340 0.005 0.000 0.204 212 Q C 2.252 178.203 176.000 -0.081 0.000 0.986 212 Q CA 2.393 58.153 55.803 -0.073 0.000 0.843 212 Q CB -0.162 28.544 28.738 -0.054 0.000 0.904 212 Q HN 0.726 nan 8.270 nan 0.000 0.420 213 E N 0.094 120.260 120.200 -0.057 0.000 2.049 213 E HA -0.215 4.138 4.350 0.005 0.000 0.198 213 E C 2.049 178.612 176.600 -0.061 0.000 1.007 213 E CA 1.600 57.968 56.400 -0.053 0.000 0.809 213 E CB 0.071 29.741 29.700 -0.051 0.000 0.749 213 E HN 0.279 nan 8.360 nan 0.000 0.450 214 K N 0.122 120.475 120.400 -0.078 0.000 2.148 214 K HA -0.111 4.212 4.320 0.005 0.000 0.204 214 K C 2.161 178.713 176.600 -0.080 0.000 1.050 214 K CA 0.886 57.108 56.287 -0.108 0.000 0.942 214 K CB -0.084 32.325 32.500 -0.151 0.000 0.724 214 K HN 0.183 nan 8.250 nan 0.000 0.446 215 I N 1.313 121.828 120.570 -0.091 0.000 2.202 215 I HA -0.286 3.887 4.170 0.005 0.000 0.242 215 I C 2.218 178.297 176.117 -0.063 0.000 1.091 215 I CA 1.192 62.414 61.300 -0.130 0.000 1.368 215 I CB -0.270 37.554 38.000 -0.293 0.000 1.058 215 I HN 0.099 nan 8.210 nan 0.000 0.410 216 L N 0.444 121.627 121.223 -0.067 0.000 2.046 216 L HA -0.234 4.109 4.340 0.005 0.000 0.208 216 L C 2.605 179.559 176.870 0.141 0.000 1.077 216 L CA 1.387 56.300 54.840 0.121 0.000 0.747 216 L CB -0.817 41.282 42.059 0.067 0.000 0.896 216 L HN 0.266 nan 8.230 nan 0.000 0.432 217 K N 0.751 121.182 120.400 0.051 0.000 2.152 217 K HA -0.173 4.150 4.320 0.005 0.000 0.206 217 K C 1.836 178.474 176.600 0.063 0.000 1.048 217 K CA 1.412 57.720 56.287 0.035 0.000 0.933 217 K CB 0.009 32.497 32.500 -0.020 0.000 0.721 217 K HN 0.308 nan 8.250 nan 0.000 0.447 218 A N 0.865 123.743 122.820 0.097 0.000 2.238 218 A HA -0.033 4.290 4.320 0.005 0.000 0.208 218 A C 0.759 178.453 177.584 0.184 0.000 1.177 218 A CA -0.046 52.067 52.037 0.125 0.000 0.804 218 A CB -0.173 18.899 19.000 0.120 0.000 0.823 218 A HN 0.433 nan 8.150 nan 0.000 0.482 219 Q N 1.533 121.467 119.800 0.224 0.000 2.300 219 Q HA 0.223 4.566 4.340 0.005 0.000 0.280 219 Q C 0.465 176.483 176.000 0.031 0.000 1.033 219 Q CA 0.507 56.377 55.803 0.112 0.000 0.903 219 Q CB 0.439 29.210 28.738 0.056 0.000 1.195 219 Q HN 0.521 nan 8.270 nan 0.000 0.386 220 T N 1.142 115.692 114.554 -0.007 0.000 2.918 220 T HA 0.339 4.692 4.350 0.005 0.000 0.283 220 T C -1.848 172.807 174.700 -0.075 0.000 1.001 220 T CA -1.783 60.316 62.100 -0.003 0.000 1.041 220 T CB 0.998 69.903 68.868 0.061 0.000 1.028 220 T HN 0.455 nan 8.240 nan 0.000 0.511 221 P HA -0.109 nan 4.420 nan 0.000 0.217 221 P C 1.000 178.214 177.300 -0.143 0.000 1.148 221 P CA 1.160 64.214 63.100 -0.077 0.000 0.834 221 P CB -0.008 31.666 31.700 -0.044 0.000 0.783 222 E N -1.948 118.132 120.200 -0.199 0.000 2.338 222 E HA 0.075 4.428 4.350 0.005 0.000 0.197 222 E C 1.657 177.926 176.600 -0.552 0.000 1.007 222 E CA 1.139 57.313 56.400 -0.377 0.000 0.849 222 E CB -0.673 28.733 29.700 -0.489 0.000 0.774 222 E HN 0.274 nan 8.360 nan 0.000 0.506 223 G N -0.944 107.582 108.800 -0.456 0.000 2.238 223 G HA2 -0.256 3.707 3.960 0.005 0.000 0.217 223 G HA3 -0.256 3.707 3.960 0.005 0.000 0.217 223 G C -0.290 174.299 174.900 -0.518 0.000 0.996 223 G CA -0.217 44.609 45.100 -0.457 0.000 0.632 223 G HN 0.152 nan 8.290 nan 0.000 0.503 224 Y N 0.580 120.731 120.300 -0.248 0.000 2.497 224 Y HA 0.542 5.095 4.550 0.005 0.000 0.334 224 Y C 0.722 176.459 175.900 -0.271 0.000 1.199 224 Y CA -0.851 57.109 58.100 -0.233 0.000 1.425 224 Y CB 0.090 38.493 38.460 -0.094 0.000 1.291 224 Y HN 0.052 nan 8.280 nan 0.000 0.562 225 F N 2.039 122.101 119.950 0.187 0.000 2.404 225 F HA 0.427 4.957 4.527 0.005 0.000 0.359 225 F C 1.228 177.091 175.800 0.106 0.000 1.134 225 F CA 0.081 58.147 58.000 0.111 0.000 1.160 225 F CB 0.482 39.529 39.000 0.077 0.000 1.186 225 F HN 0.791 nan 8.300 nan 0.000 0.526 226 G N 3.170 112.123 108.800 0.255 0.000 5.229 226 G HA2 -0.367 3.596 3.960 0.005 0.000 0.250 226 G HA3 -0.367 3.596 3.960 0.005 0.000 0.250 226 G C 0.039 175.020 174.900 0.135 0.000 1.380 226 G CA 0.665 45.867 45.100 0.170 0.000 0.933 226 G HN 0.986 nan 8.290 nan 0.000 0.731 227 N N -2.059 116.696 118.700 0.092 0.000 3.116 227 N HA 0.495 5.238 4.740 0.005 0.000 0.244 227 N C 0.563 175.888 175.510 -0.308 0.000 1.485 227 N CA 0.584 53.595 53.050 -0.065 0.000 0.884 227 N CB 1.082 39.543 38.487 -0.043 0.000 1.415 227 N HN 1.062 nan 8.380 nan 0.000 0.524 228 V N 0.235 119.592 119.914 -0.929 0.000 2.324 228 V HA -0.239 3.884 4.120 0.005 0.000 0.250 228 V C 1.224 177.052 176.094 -0.442 0.000 1.060 228 V CA 1.813 63.491 62.300 -1.037 0.000 1.042 228 V CB -0.940 30.067 31.823 -1.360 0.000 0.650 228 V HN 0.622 nan 8.190 nan 0.000 0.450 229 Y N 0.537 120.725 120.300 -0.187 0.000 2.439 229 Y HA -0.014 4.539 4.550 0.005 0.000 0.292 229 Y C 2.690 178.619 175.900 0.048 0.000 1.130 229 Y CA 1.289 59.349 58.100 -0.066 0.000 1.254 229 Y CB -0.528 37.841 38.460 -0.153 0.000 1.000 229 Y HN 0.291 nan 8.280 nan 0.000 0.554 230 S N -1.364 114.423 115.700 0.145 0.000 2.528 230 S HA -0.074 4.399 4.470 0.005 0.000 0.219 230 S C 1.917 176.629 174.600 0.186 0.000 0.985 230 S CA 0.935 59.224 58.200 0.147 0.000 0.914 230 S CB -0.302 62.973 63.200 0.126 0.000 0.776 230 S HN 0.439 nan 8.310 nan 0.000 0.526 231 T N 3.298 117.973 114.554 0.202 0.000 2.708 231 T HA -0.044 4.309 4.350 0.005 0.000 0.266 231 T C -0.710 174.115 174.700 0.208 0.000 1.037 231 T CA 1.228 63.489 62.100 0.267 0.000 1.146 231 T CB -1.440 67.574 68.868 0.243 0.000 0.865 231 T HN 0.318 nan 8.240 nan 0.000 0.435 232 P HA -0.026 nan 4.420 nan 0.000 0.215 232 P C 1.639 178.953 177.300 0.022 0.000 1.157 232 P CA 0.913 64.052 63.100 0.065 0.000 0.874 232 P CB -0.191 31.539 31.700 0.051 0.000 0.790 233 L N -1.240 120.010 121.223 0.045 0.000 2.046 233 L HA -0.201 4.142 4.340 0.005 0.000 0.208 233 L C 2.457 179.324 176.870 -0.005 0.000 1.077 233 L CA 1.585 56.424 54.840 -0.002 0.000 0.747 233 L CB -1.126 40.978 42.059 0.076 0.000 0.896 233 L HN -0.031 nan 8.230 nan 0.000 0.432 234 A N 0.194 123.040 122.820 0.043 0.000 1.892 234 A HA -0.228 4.095 4.320 0.005 0.000 0.218 234 A C 2.220 179.770 177.584 -0.056 0.000 1.188 234 A CA 1.690 53.710 52.037 -0.029 0.000 0.631 234 A CB -0.776 18.241 19.000 0.028 0.000 0.822 234 A HN 0.376 nan 8.150 nan 0.000 0.447 235 L N -0.986 120.262 121.223 0.042 0.000 2.056 235 L HA -0.241 4.102 4.340 0.005 0.000 0.207 235 L C 2.922 179.775 176.870 -0.029 0.000 1.078 235 L CA 1.434 56.294 54.840 0.034 0.000 0.749 235 L CB -0.608 41.498 42.059 0.077 0.000 0.901 235 L HN 0.499 nan 8.230 nan 0.000 0.433 236 Q N -0.356 119.406 119.800 -0.065 0.000 2.096 236 Q HA -0.282 4.061 4.340 0.005 0.000 0.208 236 Q C 2.278 178.227 176.000 -0.084 0.000 0.993 236 Q CA 1.660 57.397 55.803 -0.111 0.000 0.862 236 Q CB -0.249 28.360 28.738 -0.214 0.000 0.915 236 Q HN 0.464 nan 8.270 nan 0.000 0.416 237 L N 0.575 121.752 121.223 -0.077 0.000 2.044 237 L HA -0.140 4.203 4.340 0.005 0.000 0.205 237 L C 2.118 178.953 176.870 -0.060 0.000 1.075 237 L CA 1.439 56.241 54.840 -0.063 0.000 0.747 237 L CB -0.565 41.454 42.059 -0.068 0.000 0.903 237 L HN 0.323 nan 8.230 nan 0.000 0.435 238 L N 0.018 121.192 121.223 -0.081 0.000 2.083 238 L HA -0.250 4.093 4.340 0.005 0.000 0.209 238 L C 2.876 179.724 176.870 -0.035 0.000 1.083 238 L CA 1.592 56.387 54.840 -0.076 0.000 0.752 238 L CB -0.482 41.510 42.059 -0.112 0.000 0.899 238 L HN 0.433 nan 8.230 nan 0.000 0.433 239 M N -0.890 118.694 119.600 -0.026 0.000 2.446 239 M HA -0.030 4.453 4.480 0.005 0.000 0.263 239 M C 1.641 177.931 176.300 -0.017 0.000 1.066 239 M CA 1.893 57.183 55.300 -0.017 0.000 1.087 239 M CB -0.814 31.774 32.600 -0.020 0.000 1.406 239 M HN 0.079 nan 8.290 nan 0.000 0.459 240 G N 0.129 108.918 108.800 -0.019 0.000 3.026 240 G HA2 0.277 4.240 3.960 0.005 0.000 0.208 240 G HA3 0.277 4.240 3.960 0.005 0.000 0.208 240 G C 0.507 175.403 174.900 -0.006 0.000 1.169 240 G CA 0.354 45.447 45.100 -0.010 0.000 0.788 240 G HN 0.646 nan 8.290 nan 0.000 0.533 241 S N 0.207 115.901 115.700 -0.010 0.000 4.110 241 S HA -0.353 4.120 4.470 0.005 0.000 0.573 241 S C 1.286 175.883 174.600 -0.005 0.000 1.936 241 S CA 0.944 59.140 58.200 -0.007 0.000 4.227 241 S CB -1.173 62.024 63.200 -0.004 0.000 0.327 241 S HN 1.011 nan 8.310 nan 0.000 0.532 242 L N -1.310 119.911 121.223 -0.002 0.000 4.914 242 L HA -0.248 4.095 4.340 0.005 0.000 0.443 242 L C 0.699 177.567 176.870 -0.005 0.000 1.095 242 L CA 1.599 56.438 54.840 -0.001 0.000 0.975 242 L CB -0.824 41.236 42.059 0.003 0.000 1.914 242 L HN 0.610 nan 8.230 nan 0.000 0.837 243 R N -0.446 120.049 120.500 -0.007 0.000 2.593 243 R HA 0.317 4.660 4.340 0.005 0.000 0.258 243 R C -2.560 173.735 176.300 -0.008 0.000 1.410 243 R CA -1.113 54.981 56.100 -0.009 0.000 1.537 243 R CB 0.649 30.940 30.300 -0.014 0.000 1.362 243 R HN -0.088 nan 8.270 nan 0.000 0.734 244 P HA 0.157 nan 4.420 nan 0.000 0.271 244 P C -0.733 176.566 177.300 -0.001 0.000 1.220 244 P CA 0.040 63.139 63.100 -0.002 0.000 0.768 244 P CB 1.532 33.231 31.700 -0.001 0.000 0.848 245 S N 0.917 116.619 115.700 0.002 0.000 2.671 245 S HA 0.377 4.850 4.470 0.005 0.000 0.277 245 S C 0.696 175.301 174.600 0.008 0.000 1.165 245 S CA -0.661 57.541 58.200 0.003 0.000 0.822 245 S CB 0.730 63.930 63.200 0.001 0.000 1.150 245 S HN 0.012 nan 8.310 nan 0.000 0.479 246 V N 1.463 121.381 119.914 0.007 0.000 2.407 246 V HA -0.020 4.103 4.120 0.005 0.000 0.245 246 V C 2.688 178.792 176.094 0.015 0.000 1.041 246 V CA 1.615 63.920 62.300 0.009 0.000 1.040 246 V CB -1.244 30.582 31.823 0.005 0.000 0.671 246 V HN 0.918 nan 8.190 nan 0.000 0.455 247 E N 1.422 121.631 120.200 0.016 0.000 2.051 247 E HA -0.251 4.102 4.350 0.005 0.000 0.192 247 E C 2.236 178.862 176.600 0.044 0.000 0.991 247 E CA 1.415 57.830 56.400 0.026 0.000 0.799 247 E CB -0.838 28.875 29.700 0.022 0.000 0.748 247 E HN 0.489 nan 8.360 nan 0.000 0.449 248 L N 1.784 123.028 121.223 0.036 0.000 2.046 248 L HA -0.003 4.340 4.340 0.005 0.000 0.208 248 L C 2.372 179.278 176.870 0.061 0.000 1.077 248 L CA 2.419 57.287 54.840 0.046 0.000 0.747 248 L CB -1.015 41.054 42.059 0.017 0.000 0.896 248 L HN 0.208 nan 8.230 nan 0.000 0.432 249 G N -1.998 106.825 108.800 0.039 0.000 2.418 249 G HA2 -0.236 3.727 3.960 0.005 0.000 0.217 249 G HA3 -0.236 3.727 3.960 0.005 0.000 0.217 249 G C 1.419 176.343 174.900 0.039 0.000 1.158 249 G CA 1.179 46.300 45.100 0.035 0.000 0.771 249 G HN 0.448 nan 8.290 nan 0.000 0.545 250 T N 1.561 116.136 114.554 0.035 0.000 2.812 250 T HA 0.126 4.479 4.350 0.005 0.000 0.264 250 T C 2.844 177.565 174.700 0.034 0.000 1.042 250 T CA 1.288 63.402 62.100 0.024 0.000 1.140 250 T CB -0.357 68.519 68.868 0.015 0.000 0.870 250 T HN 0.357 nan 8.240 nan 0.000 0.445 251 A N 0.939 123.809 122.820 0.083 0.000 1.865 251 A HA -0.177 4.146 4.320 0.005 0.000 0.217 251 A C 2.714 180.396 177.584 0.163 0.000 1.191 251 A CA 1.748 53.876 52.037 0.151 0.000 0.623 251 A CB -1.453 17.742 19.000 0.325 0.000 0.826 251 A HN 0.613 nan 8.150 nan 0.000 0.444 252 c N -0.801 117.924 118.600 0.208 0.000 2.413 252 c HA -0.085 4.488 4.570 0.005 0.000 0.276 252 c C 2.695 176.824 174.090 0.065 0.000 1.248 252 c CA 1.096 57.532 56.329 0.178 0.000 1.742 252 c CB -1.560 41.030 42.510 0.132 0.000 2.017 252 c HN 0.623 nan 8.230 nan 0.000 0.481 253 L N 0.267 121.508 121.223 0.029 0.000 2.017 253 L HA -0.183 4.160 4.340 0.005 0.000 0.208 253 L C 2.685 179.531 176.870 -0.040 0.000 1.073 253 L CA 1.593 56.430 54.840 -0.004 0.000 0.745 253 L CB -0.718 41.337 42.059 -0.006 0.000 0.894 253 L HN 0.369 nan 8.230 nan 0.000 0.432 254 K N 0.055 120.415 120.400 -0.068 0.000 2.009 254 K HA -0.201 4.122 4.320 0.005 0.000 0.210 254 K C 2.247 178.733 176.600 -0.190 0.000 1.049 254 K CA 1.519 57.727 56.287 -0.132 0.000 0.929 254 K CB -0.304 32.103 32.500 -0.156 0.000 0.714 254 K HN 0.285 nan 8.250 nan 0.000 0.440 255 A N 1.884 124.556 122.820 -0.246 0.000 1.884 255 A HA -0.278 4.045 4.320 0.005 0.000 0.219 255 A C 1.960 179.499 177.584 -0.075 0.000 1.197 255 A CA 2.042 53.918 52.037 -0.269 0.000 0.637 255 A CB -0.487 18.349 19.000 -0.273 0.000 0.827 255 A HN 0.265 nan 8.150 nan 0.000 0.450 256 K N -0.635 119.751 120.400 -0.023 0.000 2.026 256 K HA -0.070 4.253 4.320 0.005 0.000 0.208 256 K C 2.371 178.961 176.600 -0.017 0.000 1.048 256 K CA 1.185 57.471 56.287 -0.001 0.000 0.929 256 K CB -0.362 32.141 32.500 0.005 0.000 0.713 256 K HN 0.462 nan 8.250 nan 0.000 0.439 257 A N 1.557 124.352 122.820 -0.040 0.000 1.902 257 A HA -0.122 4.201 4.320 0.005 0.000 0.217 257 A C 2.390 179.948 177.584 -0.043 0.000 1.181 257 A CA 1.857 53.868 52.037 -0.043 0.000 0.623 257 A CB -0.723 18.244 19.000 -0.055 0.000 0.818 257 A HN 0.343 nan 8.150 nan 0.000 0.443 258 A N -0.621 122.146 122.820 -0.088 0.000 1.902 258 A HA -0.055 4.268 4.320 0.005 0.000 0.217 258 A C 2.129 179.783 177.584 0.117 0.000 1.181 258 A CA 1.785 53.758 52.037 -0.107 0.000 0.623 258 A CB -0.603 18.137 19.000 -0.432 0.000 0.818 258 A HN 0.593 nan 8.150 nan 0.000 0.443 259 L N -0.112 121.185 121.223 0.123 0.000 2.017 259 L HA -0.192 4.151 4.340 0.005 0.000 0.208 259 L C 2.580 179.500 176.870 0.083 0.000 1.073 259 L CA 2.190 57.122 54.840 0.153 0.000 0.745 259 L CB -0.729 41.384 42.059 0.091 0.000 0.894 259 L HN 0.452 nan 8.230 nan 0.000 0.432 260 Q N -0.490 119.325 119.800 0.025 0.000 2.084 260 Q HA -0.191 4.152 4.340 0.005 0.000 0.202 260 Q C 2.248 178.239 176.000 -0.015 0.000 0.978 260 Q CA 1.637 57.435 55.803 -0.009 0.000 0.844 260 Q CB -0.605 28.119 28.738 -0.023 0.000 0.898 260 Q HN 0.658 nan 8.270 nan 0.000 0.426 261 A N 1.891 124.716 122.820 0.008 0.000 1.873 261 A HA -0.250 4.073 4.320 0.005 0.000 0.218 261 A C 2.426 180.010 177.584 0.000 0.000 1.193 261 A CA 2.464 54.503 52.037 0.004 0.000 0.629 261 A CB -0.858 18.183 19.000 0.068 0.000 0.826 261 A HN 0.514 nan 8.150 nan 0.000 0.447 262 S N -0.668 115.119 115.700 0.145 0.000 2.399 262 S HA -0.097 4.376 4.470 0.005 0.000 0.231 262 S C 1.659 176.345 174.600 0.142 0.000 1.022 262 S CA 1.481 59.810 58.200 0.216 0.000 0.983 262 S CB -0.482 62.865 63.200 0.244 0.000 0.803 262 S HN 0.210 nan 8.310 nan 0.000 0.480 263 L N 1.593 122.862 121.223 0.077 0.000 2.191 263 L HA 0.063 4.406 4.340 0.005 0.000 0.212 263 L C 2.607 179.449 176.870 -0.047 0.000 1.103 263 L CA 1.367 56.229 54.840 0.037 0.000 0.769 263 L CB -1.308 40.738 42.059 -0.021 0.000 0.908 263 L HN 0.391 nan 8.230 nan 0.000 0.438 264 Q N -1.156 118.521 119.800 -0.206 0.000 2.435 264 Q HA -0.064 4.279 4.340 0.005 0.000 0.207 264 Q C 0.934 176.752 176.000 -0.302 0.000 0.956 264 Q CA 0.879 56.491 55.803 -0.318 0.000 0.917 264 Q CB -0.237 28.212 28.738 -0.482 0.000 0.997 264 Q HN 0.658 nan 8.270 nan 0.000 0.497 265 H N -0.364 118.745 119.070 0.066 0.000 2.528 265 H HA 0.258 4.817 4.556 0.005 0.000 0.282 265 H C -0.240 175.127 175.328 0.066 0.000 1.097 265 H CA -0.403 55.679 56.048 0.057 0.000 1.121 265 H CB 0.511 30.303 29.762 0.051 0.000 1.590 265 H HN -0.005 nan 8.280 nan 0.000 0.553 266 K N -0.216 120.276 120.400 0.154 0.000 3.069 266 K HA -0.224 4.099 4.320 0.005 0.000 0.267 266 K C 0.510 177.206 176.600 0.161 0.000 1.082 266 K CA 0.738 57.112 56.287 0.146 0.000 0.782 266 K CB -1.603 30.962 32.500 0.109 0.000 1.230 266 K HN 0.413 nan 8.250 nan 0.000 0.488 267 T N -0.111 114.555 114.554 0.187 0.000 2.759 267 T HA -0.133 4.220 4.350 0.005 0.000 0.269 267 T C 0.680 175.417 174.700 0.061 0.000 1.042 267 T CA 1.209 63.364 62.100 0.091 0.000 1.140 267 T CB -0.135 68.729 68.868 -0.006 0.000 0.864 267 T HN 0.214 nan 8.240 nan 0.000 0.455 268 F N 2.250 122.295 119.950 0.157 0.000 2.334 268 F HA 0.335 4.865 4.527 0.005 0.000 0.365 268 F C 1.395 177.267 175.800 0.121 0.000 1.124 268 F CA -0.642 57.471 58.000 0.187 0.000 1.166 268 F CB 0.879 39.959 39.000 0.132 0.000 1.355 268 F HN -0.070 nan 8.300 nan 0.000 0.532 269 Q N 0.798 120.705 119.800 0.178 0.000 2.391 269 Q HA 0.045 4.388 4.340 0.005 0.000 0.243 269 Q C 0.469 176.529 176.000 0.100 0.000 0.874 269 Q CA 0.085 55.967 55.803 0.132 0.000 0.950 269 Q CB 0.253 29.044 28.738 0.088 0.000 1.103 269 Q HN 0.536 nan 8.270 nan 0.000 0.544 270 N N 2.619 121.347 118.700 0.047 0.000 2.475 270 N HA 0.015 4.758 4.740 0.005 0.000 0.267 270 N C -2.052 173.446 175.510 -0.021 0.000 1.169 270 N CA -1.319 51.718 53.050 -0.022 0.000 0.947 270 N CB 1.797 40.218 38.487 -0.110 0.000 1.061 270 N HN -0.185 nan 8.380 nan 0.000 0.466 271 P HA -0.148 nan 4.420 nan 0.000 0.215 271 P C 1.666 178.886 177.300 -0.134 0.000 1.157 271 P CA 0.812 63.781 63.100 -0.219 0.000 0.868 271 P CB 0.219 31.500 31.700 -0.699 0.000 0.788 272 L N -1.947 119.190 121.223 -0.142 0.000 2.079 272 L HA -0.202 4.141 4.340 0.005 0.000 0.210 272 L C 2.250 179.146 176.870 0.043 0.000 1.081 272 L CA 1.782 56.595 54.840 -0.044 0.000 0.752 272 L CB -0.544 41.486 42.059 -0.048 0.000 0.896 272 L HN -0.083 nan 8.230 nan 0.000 0.433 273 M N -0.754 118.888 119.600 0.070 0.000 2.099 273 M HA -0.180 4.303 4.480 0.005 0.000 0.262 273 M C 2.360 178.823 176.300 0.272 0.000 1.067 273 M CA 1.798 57.231 55.300 0.222 0.000 1.124 273 M CB -0.883 31.878 32.600 0.269 0.000 1.353 273 M HN 0.280 nan 8.290 nan 0.000 0.410 274 I N 0.373 121.073 120.570 0.218 0.000 2.208 274 I HA -0.334 3.839 4.170 0.005 0.000 0.245 274 I C 2.544 178.683 176.117 0.037 0.000 1.097 274 I CA 1.740 63.105 61.300 0.109 0.000 1.363 274 I CB -0.581 37.474 38.000 0.092 0.000 1.051 274 I HN 0.366 nan 8.210 nan 0.000 0.413 275 S N 0.214 115.941 115.700 0.045 0.000 2.440 275 S HA -0.233 4.240 4.470 0.005 0.000 0.238 275 S C 1.831 176.477 174.600 0.077 0.000 1.010 275 S CA 1.157 59.385 58.200 0.047 0.000 0.972 275 S CB -0.336 62.894 63.200 0.051 0.000 0.774 275 S HN 0.556 nan 8.310 nan 0.000 0.501 276 Q N -0.507 119.343 119.800 0.082 0.000 2.339 276 Q HA 0.262 4.605 4.340 0.005 0.000 0.205 276 Q C 1.992 177.967 176.000 -0.040 0.000 0.925 276 Q CA 0.578 56.410 55.803 0.049 0.000 0.898 276 Q CB -0.087 28.719 28.738 0.113 0.000 1.013 276 Q HN 0.550 nan 8.270 nan 0.000 0.504 277 L N 0.320 121.507 121.223 -0.060 0.000 2.102 277 L HA -0.020 4.323 4.340 0.005 0.000 0.202 277 L C 1.890 178.666 176.870 -0.155 0.000 1.076 277 L CA 1.277 56.008 54.840 -0.183 0.000 0.761 277 L CB -0.342 41.453 42.059 -0.440 0.000 0.921 277 L HN 0.124 nan 8.230 nan 0.000 0.444 278 L N 0.055 121.208 121.223 -0.116 0.000 2.021 278 L HA -0.209 4.134 4.340 0.005 0.000 0.215 278 L C -0.144 176.676 176.870 -0.083 0.000 1.074 278 L CA 1.702 56.487 54.840 -0.093 0.000 0.760 278 L CB -2.054 39.966 42.059 -0.065 0.000 0.889 278 L HN 0.266 nan 8.230 nan 0.000 0.433 279 P HA -0.162 nan 4.420 nan 0.000 0.215 279 P C 1.989 179.237 177.300 -0.087 0.000 1.157 279 P CA 1.229 64.283 63.100 -0.076 0.000 0.874 279 P CB 0.049 31.695 31.700 -0.091 0.000 0.790 280 V N -0.619 119.233 119.914 -0.104 0.000 2.490 280 V HA -0.198 3.925 4.120 0.005 0.000 0.250 280 V C 2.191 178.240 176.094 -0.075 0.000 1.061 280 V CA 1.544 63.790 62.300 -0.089 0.000 1.064 280 V CB -1.090 30.679 31.823 -0.090 0.000 0.670 280 V HN 0.113 nan 8.190 nan 0.000 0.461 281 L N -0.002 121.169 121.223 -0.087 0.000 2.552 281 L HA 0.021 4.364 4.340 0.005 0.000 0.227 281 L C 1.548 178.382 176.870 -0.060 0.000 1.146 281 L CA 0.823 55.617 54.840 -0.077 0.000 0.858 281 L CB -0.420 41.582 42.059 -0.094 0.000 0.969 281 L HN 0.367 nan 8.230 nan 0.000 0.451 282 N N 0.122 118.787 118.700 -0.059 0.000 2.235 282 N HA 0.047 4.790 4.740 0.005 0.000 0.231 282 N C -0.176 175.307 175.510 -0.044 0.000 1.177 282 N CA -0.146 52.874 53.050 -0.049 0.000 0.874 282 N CB 0.291 38.747 38.487 -0.051 0.000 1.097 282 N HN 0.004 nan 8.380 nan 0.000 0.518 283 Q N -0.711 119.062 119.800 -0.045 0.000 2.453 283 Q HA -0.229 4.114 4.340 0.005 0.000 0.294 283 Q C -0.987 174.989 176.000 -0.040 0.000 1.295 283 Q CA 1.089 56.868 55.803 -0.039 0.000 0.853 283 Q CB -1.543 27.178 28.738 -0.029 0.000 1.193 283 Q HN 0.401 nan 8.270 nan 0.000 0.461 284 K N -0.288 120.081 120.400 -0.050 0.000 2.443 284 K HA 0.793 5.116 4.320 0.005 0.000 0.251 284 K C -0.505 176.052 176.600 -0.073 0.000 0.972 284 K CA -0.301 55.957 56.287 -0.048 0.000 0.833 284 K CB 2.029 34.506 32.500 -0.038 0.000 1.317 284 K HN 0.177 nan 8.250 nan 0.000 0.441 285 S N -0.299 115.365 115.700 -0.061 0.000 2.661 285 S HA 0.289 4.762 4.470 0.005 0.000 0.285 285 S C 0.450 175.055 174.600 0.007 0.000 1.138 285 S CA -0.659 57.472 58.200 -0.115 0.000 0.855 285 S CB 0.329 63.465 63.200 -0.106 0.000 1.136 285 S HN 0.559 nan 8.310 nan 0.000 0.484 286 Y N 0.771 121.054 120.300 -0.030 0.000 2.298 286 Y HA -0.080 4.473 4.550 0.005 0.000 0.287 286 Y C 2.480 178.355 175.900 -0.042 0.000 1.164 286 Y CA 0.771 58.849 58.100 -0.037 0.000 1.229 286 Y CB -1.343 37.096 38.460 -0.036 0.000 0.977 286 Y HN 0.482 nan 8.280 nan 0.000 0.538 287 V N -0.028 119.951 119.914 0.109 0.000 2.626 287 V HA -0.214 3.909 4.120 0.005 0.000 0.252 287 V C 1.694 177.804 176.094 0.027 0.000 1.067 287 V CA 1.632 63.965 62.300 0.054 0.000 1.081 287 V CB -0.458 31.384 31.823 0.032 0.000 0.686 287 V HN 0.339 nan 8.190 nan 0.000 0.468 288 D N 0.225 120.638 120.400 0.021 0.000 2.403 288 D HA -0.060 4.583 4.640 0.005 0.000 0.227 288 D C 1.781 178.069 176.300 -0.020 0.000 0.995 288 D CA 0.798 54.798 54.000 -0.001 0.000 0.928 288 D CB 0.132 40.929 40.800 -0.006 0.000 0.887 288 D HN 0.403 nan 8.370 nan 0.000 0.529 289 L N 0.201 121.412 121.223 -0.019 0.000 2.554 289 L HA 0.037 4.380 4.340 0.005 0.000 0.226 289 L C 2.266 179.058 176.870 -0.130 0.000 1.137 289 L CA -0.057 54.732 54.840 -0.085 0.000 0.863 289 L CB 0.001 42.005 42.059 -0.091 0.000 0.985 289 L HN -0.013 nan 8.230 nan 0.000 0.451 290 I N -0.284 120.248 120.570 -0.063 0.000 2.099 290 I HA -0.238 3.935 4.170 0.005 0.000 0.239 290 I C 0.980 177.072 176.117 -0.041 0.000 1.066 290 I CA 1.422 62.701 61.300 -0.034 0.000 1.324 290 I CB -0.154 37.852 38.000 0.010 0.000 1.037 290 I HN 0.318 nan 8.210 nan 0.000 0.401 291 S N 1.231 116.910 115.700 -0.034 0.000 2.399 291 S HA 0.440 4.913 4.470 0.005 0.000 0.215 291 S C -2.378 172.191 174.600 -0.052 0.000 1.456 291 S CA -1.358 56.822 58.200 -0.032 0.000 1.199 291 S CB 0.729 63.932 63.200 0.005 0.000 1.063 291 S HN 0.012 nan 8.310 nan 0.000 0.476 292 P HA 0.357 nan 4.420 nan 0.000 0.278 292 P C -1.083 176.181 177.300 -0.060 0.000 1.238 292 P CA -0.076 62.975 63.100 -0.082 0.000 0.794 292 P CB 0.779 32.405 31.700 -0.122 0.000 0.955 293 D N 1.863 122.234 120.400 -0.048 0.000 2.454 293 D HA 0.151 4.794 4.640 0.005 0.000 0.225 293 D C 0.054 176.331 176.300 -0.040 0.000 1.081 293 D CA -0.487 53.491 54.000 -0.036 0.000 0.864 293 D CB -0.188 40.594 40.800 -0.029 0.000 1.040 293 D HN 0.170 nan 8.370 nan 0.000 0.517 294 c N 3.127 121.704 118.600 -0.037 0.000 2.673 294 c HA 0.116 4.689 4.570 0.005 0.000 0.274 294 c C 1.856 175.931 174.090 -0.025 0.000 1.276 294 c CA -0.261 56.048 56.329 -0.034 0.000 1.701 294 c CB -0.547 41.946 42.510 -0.029 0.000 1.836 294 c HN 0.602 nan 8.230 nan 0.000 0.596 295 Q N 1.166 120.953 119.800 -0.022 0.000 2.373 295 Q HA 0.228 4.571 4.340 0.005 0.000 0.210 295 Q C 1.213 177.201 176.000 -0.020 0.000 0.913 295 Q CA 0.259 56.052 55.803 -0.017 0.000 0.911 295 Q CB -0.364 28.367 28.738 -0.012 0.000 1.040 295 Q HN 0.591 nan 8.270 nan 0.000 0.521 296 A N 4.602 127.407 122.820 -0.024 0.000 2.567 296 A HA 0.206 4.529 4.320 0.005 0.000 0.240 296 A C -1.837 175.730 177.584 -0.028 0.000 1.053 296 A CA -0.670 51.351 52.037 -0.025 0.000 0.755 296 A CB -0.460 18.523 19.000 -0.029 0.000 0.978 296 A HN 0.026 nan 8.150 nan 0.000 0.507 297 P HA 0.482 nan 4.420 nan 0.000 0.276 297 P C -0.527 176.755 177.300 -0.030 0.000 1.244 297 P CA -0.257 62.828 63.100 -0.025 0.000 0.801 297 P CB 0.908 32.596 31.700 -0.019 0.000 1.006 298 R N -0.042 120.439 120.500 -0.032 0.000 2.867 298 R HA 0.715 5.058 4.340 0.005 0.000 0.268 298 R C -0.640 175.643 176.300 -0.029 0.000 1.014 298 R CA -1.057 55.021 56.100 -0.036 0.000 0.946 298 R CB 1.934 32.205 30.300 -0.048 0.000 1.208 298 R HN 0.515 nan 8.270 nan 0.000 0.477 299 A N 1.695 124.498 122.820 -0.028 0.000 2.366 299 A HA 0.277 4.600 4.320 0.005 0.000 0.272 299 A C -0.437 177.134 177.584 -0.021 0.000 1.135 299 A CA -0.391 51.633 52.037 -0.022 0.000 0.804 299 A CB 0.229 19.218 19.000 -0.020 0.000 1.064 299 A HN 0.563 nan 8.150 nan 0.000 0.499 300 L N 3.323 124.537 121.223 -0.016 0.000 2.534 300 L HA 0.185 4.528 4.340 0.005 0.000 0.271 300 L C -0.142 176.723 176.870 -0.008 0.000 1.178 300 L CA 0.499 55.331 54.840 -0.012 0.000 0.907 300 L CB -0.098 41.957 42.059 -0.007 0.000 1.164 300 L HN 0.605 nan 8.230 nan 0.000 0.482 301 L N 5.750 126.969 121.223 -0.008 0.000 2.331 301 L HA 0.294 4.637 4.340 0.005 0.000 0.278 301 L C 0.229 177.102 176.870 0.005 0.000 1.106 301 L CA -0.050 54.789 54.840 -0.001 0.000 0.824 301 L CB 0.617 42.676 42.059 -0.001 0.000 1.142 301 L HN 0.657 nan 8.230 nan 0.000 0.443 302 E N 4.306 124.510 120.200 0.007 0.000 2.221 302 E HA 0.386 4.739 4.350 0.005 0.000 0.268 302 E C -2.336 174.271 176.600 0.012 0.000 0.933 302 E CA -2.047 54.359 56.400 0.010 0.000 0.809 302 E CB 1.223 30.928 29.700 0.007 0.000 1.190 302 E HN 0.351 nan 8.360 nan 0.000 0.406 303 P HA -0.080 nan 4.420 nan 0.000 0.264 303 P C 0.032 177.339 177.300 0.012 0.000 1.193 303 P CA 0.267 63.374 63.100 0.013 0.000 0.763 303 P CB 0.937 32.644 31.700 0.011 0.000 0.810 304 A N 4.575 127.403 122.820 0.014 0.000 1.892 304 A HA -0.178 4.145 4.320 0.005 0.000 0.218 304 A C 1.286 178.876 177.584 0.010 0.000 1.188 304 A CA 1.190 53.236 52.037 0.014 0.000 0.631 304 A CB -1.323 17.688 19.000 0.018 0.000 0.822 304 A HN 0.585 nan 8.150 nan 0.000 0.447 305 L N -1.023 120.205 121.223 0.008 0.000 3.713 305 L HA -0.265 4.078 4.340 0.005 0.000 0.499 305 L C 0.908 177.782 176.870 0.007 0.000 1.281 305 L CA 1.356 56.200 54.840 0.006 0.000 0.796 305 L CB -1.019 41.044 42.059 0.006 0.000 1.535 305 L HN 0.787 nan 8.230 nan 0.000 0.851 306 E N -2.893 117.311 120.200 0.007 0.000 2.439 306 E HA 0.029 4.382 4.350 0.005 0.000 0.185 306 E C 0.386 176.991 176.600 0.009 0.000 0.959 306 E CA 0.308 56.713 56.400 0.008 0.000 1.481 306 E CB -0.046 29.660 29.700 0.010 0.000 2.277 306 E HN 0.446 nan 8.360 nan 0.000 0.950 307 T N 2.656 117.216 114.554 0.009 0.000 2.452 307 T HA -0.098 4.255 4.350 0.005 0.000 0.437 307 T C -2.241 172.465 174.700 0.011 0.000 1.090 307 T CA -0.185 61.921 62.100 0.010 0.000 3.910 307 T CB -1.466 67.406 68.868 0.007 0.000 0.584 307 T HN 0.022 nan 8.240 nan 0.000 0.203 308 P HA 0.211 nan 4.420 nan 0.000 0.256 308 P C -2.237 175.071 177.300 0.013 0.000 1.189 308 P CA -0.961 62.147 63.100 0.013 0.000 0.808 308 P CB -0.160 31.549 31.700 0.014 0.000 0.793 309 P HA 0.141 nan 4.420 nan 0.000 0.280 309 P C 0.172 177.480 177.300 0.013 0.000 1.386 309 P CA -0.250 62.857 63.100 0.012 0.000 0.899 309 P CB 0.996 32.703 31.700 0.011 0.000 1.098 310 Q N 3.684 123.494 119.800 0.016 0.000 2.083 310 Q HA 0.042 4.385 4.340 0.005 0.000 0.198 310 Q C 1.657 177.666 176.000 0.015 0.000 0.969 310 Q CA 1.276 57.089 55.803 0.016 0.000 0.838 310 Q CB -0.886 27.864 28.738 0.019 0.000 0.900 310 Q HN 0.476 nan 8.270 nan 0.000 0.436 311 A N -0.651 122.179 122.820 0.017 0.000 3.100 311 A HA -0.298 4.025 4.320 0.005 0.000 0.268 311 A C 0.349 177.943 177.584 0.015 0.000 1.227 311 A CA 1.266 53.312 52.037 0.016 0.000 0.967 311 A CB -1.730 17.277 19.000 0.012 0.000 1.066 311 A HN 0.223 nan 8.150 nan 0.000 0.787 312 K N -0.345 120.066 120.400 0.018 0.000 2.286 312 K HA 0.345 4.668 4.320 0.005 0.000 0.256 312 K C 0.339 176.954 176.600 0.024 0.000 0.999 312 K CA 0.161 56.459 56.287 0.019 0.000 0.908 312 K CB 0.561 33.074 32.500 0.022 0.000 0.981 312 K HN 0.243 nan 8.250 nan 0.000 0.500 313 V N 4.242 124.167 119.914 0.018 0.000 2.461 313 V HA 0.134 4.257 4.120 0.005 0.000 0.275 313 V C -1.859 174.264 176.094 0.049 0.000 1.047 313 V CA -1.450 60.863 62.300 0.022 0.000 0.955 313 V CB 0.782 32.595 31.823 -0.017 0.000 0.988 313 V HN 0.709 nan 8.190 nan 0.000 0.471 314 P HA 0.330 nan 4.420 nan 0.000 0.276 314 P C -0.424 176.986 177.300 0.183 0.000 1.244 314 P CA -0.814 62.369 63.100 0.139 0.000 0.801 314 P CB 0.604 32.413 31.700 0.181 0.000 1.006 315 K N 0.855 121.343 120.400 0.147 0.000 2.469 315 K HA 0.153 4.476 4.320 0.005 0.000 0.274 315 K C -0.268 176.558 176.600 0.377 0.000 0.983 315 K CA 0.459 56.849 56.287 0.173 0.000 0.974 315 K CB 0.000 32.558 32.500 0.096 0.000 0.913 315 K HN 0.310 nan 8.250 nan 0.000 0.493 316 F N 2.282 122.225 119.950 -0.012 0.000 2.470 316 F HA 0.434 4.964 4.527 0.005 0.000 0.329 316 F C 0.656 176.448 175.800 -0.014 0.000 1.072 316 F CA -1.540 56.452 58.000 -0.013 0.000 0.989 316 F CB 0.876 39.868 39.000 -0.013 0.000 1.193 316 F HN 0.305 nan 8.300 nan 0.000 0.481 317 I N -0.564 120.052 120.570 0.076 0.000 2.562 317 I HA 0.570 4.743 4.170 0.005 0.000 0.301 317 I C -1.160 174.979 176.117 0.036 0.000 1.003 317 I CA -0.840 60.482 61.300 0.036 0.000 1.127 317 I CB 2.068 40.056 38.000 -0.020 0.000 1.304 317 I HN 0.287 nan 8.210 nan 0.000 0.446 318 D N 5.331 125.754 120.400 0.039 0.000 2.303 318 D HA 0.460 5.103 4.640 0.005 0.000 0.236 318 D C -0.772 175.534 176.300 0.011 0.000 1.068 318 D CA -0.156 53.863 54.000 0.031 0.000 0.830 318 D CB 2.936 43.757 40.800 0.035 0.000 1.109 318 D HN 0.375 nan 8.370 nan 0.000 0.496 319 V N 2.901 122.815 119.914 0.000 0.000 2.823 319 V HA 0.419 4.542 4.120 0.005 0.000 0.312 319 V C -1.484 174.604 176.094 -0.010 0.000 1.072 319 V CA -0.776 61.520 62.300 -0.007 0.000 0.937 319 V CB 2.439 34.250 31.823 -0.020 0.000 1.013 319 V HN 0.291 nan 8.190 nan 0.000 0.430 320 L N 5.999 127.214 121.223 -0.014 0.000 2.287 320 L HA 0.631 4.974 4.340 0.005 0.000 0.287 320 L C -0.689 176.159 176.870 -0.037 0.000 1.022 320 L CA -0.237 54.589 54.840 -0.022 0.000 0.814 320 L CB 1.317 43.362 42.059 -0.023 0.000 1.217 320 L HN 0.719 nan 8.230 nan 0.000 0.420 321 L N 6.016 127.209 121.223 -0.050 0.000 2.289 321 L HA 0.616 4.959 4.340 0.005 0.000 0.285 321 L C -0.539 176.305 176.870 -0.044 0.000 1.049 321 L CA -0.040 54.748 54.840 -0.087 0.000 0.804 321 L CB 0.865 42.805 42.059 -0.198 0.000 1.195 321 L HN 0.770 nan 8.230 nan 0.000 0.428 322 K N 3.974 124.366 120.400 -0.012 0.000 2.502 322 K HA 0.782 5.105 4.320 0.005 0.000 0.257 322 K C -2.096 174.570 176.600 0.111 0.000 0.938 322 K CA -0.868 55.447 56.287 0.046 0.000 0.819 322 K CB 2.136 34.648 32.500 0.021 0.000 1.333 322 K HN 0.327 nan 8.250 nan 0.000 0.434 323 V N 2.263 122.296 119.914 0.198 0.000 2.487 323 V HA 0.553 4.676 4.120 0.005 0.000 0.298 323 V C -0.565 175.669 176.094 0.234 0.000 1.028 323 V CA -0.476 61.975 62.300 0.251 0.000 0.860 323 V CB 1.260 33.268 31.823 0.308 0.000 0.991 323 V HN 1.017 nan 8.190 nan 0.000 0.427 324 S N 2.258 118.104 115.700 0.243 0.000 2.704 324 S HA 0.881 5.354 4.470 0.005 0.000 0.296 324 S C 0.607 175.286 174.600 0.132 0.000 1.138 324 S CA 0.099 58.393 58.200 0.156 0.000 0.875 324 S CB 1.931 65.182 63.200 0.085 0.000 1.151 324 S HN 2.261 nan 8.310 nan 0.000 0.500 325 G N 0.176 109.001 108.800 0.041 0.000 2.176 325 G HA2 -0.165 3.798 3.960 0.005 0.000 0.253 325 G HA3 -0.165 3.798 3.960 0.005 0.000 0.253 325 G C -0.058 174.823 174.900 -0.032 0.000 0.979 325 G CA 0.339 45.406 45.100 -0.055 0.000 0.641 325 G HN 1.815 nan 8.290 nan 0.000 0.530 326 I N -3.023 117.591 120.570 0.074 0.000 3.095 326 I HA 0.880 5.053 4.170 0.005 0.000 0.310 326 I C -0.652 175.524 176.117 0.098 0.000 1.196 326 I CA -1.134 60.226 61.300 0.099 0.000 0.985 326 I CB 2.239 40.362 38.000 0.205 0.000 1.250 326 I HN 0.111 nan 8.210 nan 0.000 0.446 327 S N 3.448 119.196 115.700 0.079 0.000 2.552 327 S HA 0.721 5.194 4.470 0.005 0.000 0.314 327 S C -2.273 172.369 174.600 0.071 0.000 1.099 327 S CA -0.870 57.372 58.200 0.069 0.000 1.070 327 S CB 0.788 64.016 63.200 0.046 0.000 0.998 327 S HN 0.714 nan 8.310 nan 0.000 0.474 328 P HA 0.405 nan 4.420 nan 0.000 0.279 328 P C -0.325 177.057 177.300 0.136 0.000 1.252 328 P CA -0.552 62.606 63.100 0.097 0.000 0.811 328 P CB 0.907 32.666 31.700 0.098 0.000 1.035 329 S N 0.751 116.530 115.700 0.131 0.000 2.596 329 S HA 0.329 4.802 4.470 0.005 0.000 0.260 329 S C -0.591 174.148 174.600 0.231 0.000 1.336 329 S CA -0.189 58.111 58.200 0.167 0.000 0.993 329 S CB 0.200 63.469 63.200 0.115 0.000 0.923 329 S HN 0.626 nan 8.310 nan 0.000 0.567 330 Y N -0.014 120.342 120.300 0.093 0.000 2.544 330 Y HA 0.661 5.214 4.550 0.005 0.000 0.342 330 Y C -0.832 175.120 175.900 0.086 0.000 1.062 330 Y CA -0.946 57.216 58.100 0.103 0.000 1.023 330 Y CB 1.594 40.150 38.460 0.159 0.000 1.308 330 Y HN 0.898 nan 8.280 nan 0.000 0.457 331 R N 2.659 122.766 120.500 -0.656 0.000 2.771 331 R HA 0.524 4.867 4.340 0.005 0.000 0.274 331 R C -2.026 173.872 176.300 -0.669 0.000 0.987 331 R CA -1.068 54.767 56.100 -0.442 0.000 0.908 331 R CB 2.193 32.361 30.300 -0.221 0.000 1.213 331 R HN 0.813 nan 8.270 nan 0.000 0.468 332 H N -0.668 118.172 119.070 -0.384 0.000 2.954 332 H HA 0.397 4.956 4.556 0.005 0.000 0.361 332 H C -1.515 173.726 175.328 -0.146 0.000 1.122 332 H CA -0.372 55.525 56.048 -0.253 0.000 1.217 332 H CB 1.961 31.657 29.762 -0.110 0.000 1.776 332 H HN 0.451 nan 8.280 nan 0.000 0.533 333 S N 4.177 119.864 115.700 -0.023 0.000 2.433 333 S HA 0.551 5.024 4.470 0.005 0.000 0.310 333 S C -1.007 173.681 174.600 0.148 0.000 1.097 333 S CA -0.338 57.880 58.200 0.030 0.000 1.103 333 S CB 0.118 63.289 63.200 -0.047 0.000 0.992 333 S HN 0.640 nan 8.310 nan 0.000 0.469 334 V N 2.751 122.726 119.914 0.101 0.000 2.709 334 V HA 0.841 4.964 4.120 0.005 0.000 0.308 334 V C -0.597 175.514 176.094 0.028 0.000 1.062 334 V CA -0.521 61.825 62.300 0.076 0.000 0.901 334 V CB 1.834 33.669 31.823 0.021 0.000 1.003 334 V HN 0.735 nan 8.190 nan 0.000 0.425 335 S N 4.174 119.900 115.700 0.042 0.000 2.456 335 S HA 0.867 5.340 4.470 0.005 0.000 0.316 335 S C -0.295 174.268 174.600 -0.062 0.000 1.089 335 S CA -0.353 57.884 58.200 0.062 0.000 1.101 335 S CB 1.249 64.560 63.200 0.185 0.000 0.995 335 S HN 1.718 nan 8.310 nan 0.000 0.468 336 V N 0.795 120.527 119.914 -0.304 0.000 3.114 336 V HA 0.727 4.850 4.120 0.005 0.000 0.308 336 V C -3.271 172.229 176.094 -0.990 0.000 1.168 336 V CA -3.214 58.696 62.300 -0.649 0.000 1.015 336 V CB 1.343 32.975 31.823 -0.319 0.000 1.050 336 V HN 0.451 nan 8.190 nan 0.000 0.433 337 P HA 0.231 nan 4.420 nan 0.000 0.264 337 P C 0.120 177.251 177.300 -0.282 0.000 1.183 337 P CA 0.802 63.509 63.100 -0.655 0.000 0.763 337 P CB 0.287 31.783 31.700 -0.340 0.000 0.807 338 A N 3.760 126.511 122.820 -0.115 0.000 2.587 338 A HA 0.342 4.665 4.320 0.005 0.000 0.235 338 A C 1.647 179.183 177.584 -0.079 0.000 1.044 338 A CA 1.005 53.000 52.037 -0.070 0.000 0.754 338 A CB -1.333 17.660 19.000 -0.012 0.000 0.968 338 A HN 0.898 nan 8.150 nan 0.000 0.509 339 G N 1.381 110.127 108.800 -0.091 0.000 2.195 339 G HA2 -0.206 3.757 3.960 0.005 0.000 0.246 339 G HA3 -0.206 3.757 3.960 0.005 0.000 0.246 339 G C 0.546 175.392 174.900 -0.090 0.000 0.984 339 G CA 0.370 45.421 45.100 -0.083 0.000 0.633 339 G HN 1.302 nan 8.290 nan 0.000 0.525 340 S N 1.197 116.829 115.700 -0.113 0.000 2.549 340 S HA 0.496 4.969 4.470 0.005 0.000 0.286 340 S C 0.978 175.519 174.600 -0.098 0.000 1.314 340 S CA 0.398 58.533 58.200 -0.107 0.000 1.062 340 S CB 1.109 64.224 63.200 -0.141 0.000 0.865 340 S HN 1.478 nan 8.310 nan 0.000 0.498 341 S N 3.122 118.782 115.700 -0.067 0.000 2.603 341 S HA 0.236 4.709 4.470 0.005 0.000 0.268 341 S C 1.173 175.745 174.600 -0.046 0.000 1.317 341 S CA -0.824 57.347 58.200 -0.049 0.000 1.012 341 S CB 0.397 63.591 63.200 -0.010 0.000 0.926 341 S HN 0.526 nan 8.310 nan 0.000 0.539 342 L N 1.221 122.444 121.223 0.000 0.000 2.051 342 L HA -0.151 4.192 4.340 0.005 0.000 0.214 342 L C 2.532 179.337 176.870 -0.107 0.000 1.076 342 L CA 2.400 57.230 54.840 -0.016 0.000 0.758 342 L CB -1.296 40.798 42.059 0.058 0.000 0.890 342 L HN 1.038 nan 8.230 nan 0.000 0.433 343 E N -0.978 119.177 120.200 -0.076 0.000 2.085 343 E HA -0.262 4.091 4.350 0.005 0.000 0.194 343 E C 1.754 178.305 176.600 -0.082 0.000 0.994 343 E CA 1.496 57.837 56.400 -0.098 0.000 0.801 343 E CB -0.071 29.634 29.700 0.010 0.000 0.743 343 E HN 0.572 nan 8.360 nan 0.000 0.453 344 D N 0.401 120.773 120.400 -0.047 0.000 2.123 344 D HA -0.177 4.466 4.640 0.005 0.000 0.196 344 D C 2.057 178.314 176.300 -0.070 0.000 0.992 344 D CA 1.033 55.011 54.000 -0.035 0.000 0.833 344 D CB -0.195 40.579 40.800 -0.043 0.000 0.954 344 D HN 0.330 nan 8.370 nan 0.000 0.455 345 I N 0.670 121.168 120.570 -0.121 0.000 2.202 345 I HA -0.222 3.951 4.170 0.005 0.000 0.242 345 I C 2.484 178.449 176.117 -0.252 0.000 1.091 345 I CA 0.538 61.739 61.300 -0.166 0.000 1.368 345 I CB -0.103 37.797 38.000 -0.166 0.000 1.058 345 I HN -0.025 nan 8.210 nan 0.000 0.410 346 L N 0.440 121.456 121.223 -0.345 0.000 1.990 346 L HA -0.280 4.063 4.340 0.005 0.000 0.213 346 L C 2.533 179.337 176.870 -0.110 0.000 1.072 346 L CA 1.793 56.337 54.840 -0.493 0.000 0.755 346 L CB -0.804 40.629 42.059 -1.043 0.000 0.889 346 L HN 0.222 nan 8.230 nan 0.000 0.432 347 K N -0.070 120.346 120.400 0.028 0.000 2.147 347 K HA -0.203 4.120 4.320 0.005 0.000 0.205 347 K C 1.830 178.499 176.600 0.114 0.000 1.049 347 K CA 1.720 58.151 56.287 0.240 0.000 0.936 347 K CB -0.234 32.376 32.500 0.183 0.000 0.722 347 K HN 0.319 nan 8.250 nan 0.000 0.446 348 N N 0.724 119.447 118.700 0.037 0.000 2.080 348 N HA -0.172 4.571 4.740 0.005 0.000 0.189 348 N C 1.769 177.308 175.510 0.048 0.000 1.036 348 N CA 1.407 54.503 53.050 0.077 0.000 0.846 348 N CB -0.096 38.421 38.487 0.050 0.000 1.015 348 N HN 0.147 nan 8.380 nan 0.000 0.423 349 A N 0.187 122.914 122.820 -0.155 0.000 1.986 349 A HA -0.259 4.064 4.320 0.005 0.000 0.220 349 A C 2.157 179.779 177.584 0.064 0.000 1.171 349 A CA 1.730 53.527 52.037 -0.400 0.000 0.640 349 A CB -0.890 17.594 19.000 -0.860 0.000 0.811 349 A HN 0.633 nan 8.150 nan 0.000 0.451 350 Q N -0.983 118.951 119.800 0.224 0.000 2.049 350 Q HA -0.211 4.132 4.340 0.005 0.000 0.198 350 Q C 2.078 178.120 176.000 0.071 0.000 0.971 350 Q CA 1.681 57.620 55.803 0.227 0.000 0.833 350 Q CB -0.147 28.764 28.738 0.287 0.000 0.896 350 Q HN 0.589 nan 8.270 nan 0.000 0.434 351 E N 0.118 120.306 120.200 -0.020 0.000 2.051 351 E HA -0.182 4.172 4.350 0.005 0.000 0.192 351 E C 0.302 176.730 176.600 -0.286 0.000 0.991 351 E CA 1.716 57.971 56.400 -0.242 0.000 0.799 351 E CB -0.031 29.400 29.700 -0.448 0.000 0.748 351 E HN 0.556 nan 8.360 nan 0.000 0.449 352 H N -1.503 117.636 119.070 0.115 0.000 2.475 352 H HA 0.561 5.120 4.556 0.005 0.000 0.276 352 H C 0.124 175.591 175.328 0.232 0.000 1.126 352 H CA -0.069 56.064 56.048 0.141 0.000 1.023 352 H CB 0.983 30.822 29.762 0.127 0.000 1.669 352 H HN 0.209 nan 8.280 nan 0.000 0.573 353 G N -0.582 108.417 108.800 0.331 0.000 2.494 353 G HA2 0.098 4.061 3.960 0.005 0.000 0.308 353 G HA3 0.098 4.061 3.960 0.005 0.000 0.308 353 G C -0.484 174.614 174.900 0.330 0.000 1.263 353 G CA -0.855 44.506 45.100 0.435 0.000 0.840 353 G HN 0.087 nan 8.290 nan 0.000 0.479 354 R N -0.470 120.279 120.500 0.415 0.000 2.480 354 R HA 0.254 4.597 4.340 0.005 0.000 0.277 354 R C -0.400 175.965 176.300 0.108 0.000 1.008 354 R CA -0.255 55.998 56.100 0.255 0.000 1.090 354 R CB -0.100 30.398 30.300 0.331 0.000 1.234 354 R HN 0.299 nan 8.270 nan 0.000 0.549 355 F N 1.910 121.861 119.950 0.003 0.000 2.399 355 F HA 0.354 4.884 4.527 0.005 0.000 0.328 355 F C 0.256 175.981 175.800 -0.125 0.000 1.084 355 F CA -0.817 57.048 58.000 -0.225 0.000 1.053 355 F CB 0.733 39.666 39.000 -0.112 0.000 1.209 355 F HN -0.054 nan 8.300 nan 0.000 0.502 356 R N 4.388 124.234 120.500 -1.089 0.000 2.680 356 R HA 0.708 5.051 4.340 0.005 0.000 0.269 356 R C -2.265 173.488 176.300 -0.912 0.000 1.026 356 R CA -0.775 54.888 56.100 -0.730 0.000 0.889 356 R CB 1.959 32.011 30.300 -0.413 0.000 1.241 356 R HN 0.721 nan 8.270 nan 0.000 0.463 357 F N -1.268 118.284 119.950 -0.664 0.000 2.719 357 F HA 0.658 5.188 4.527 0.005 0.000 0.309 357 F C -1.749 173.879 175.800 -0.286 0.000 1.138 357 F CA -1.202 56.490 58.000 -0.514 0.000 0.943 357 F CB 1.630 40.408 39.000 -0.370 0.000 1.304 357 F HN 0.571 nan 8.300 nan 0.000 0.445 358 R N 0.842 121.140 120.500 -0.337 0.000 2.686 358 R HA 0.746 5.089 4.340 0.005 0.000 0.283 358 R C -1.088 175.160 176.300 -0.087 0.000 0.978 358 R CA -0.828 55.066 56.100 -0.343 0.000 0.897 358 R CB 2.472 32.638 30.300 -0.225 0.000 1.192 358 R HN 0.966 nan 8.270 nan 0.000 0.457 359 T N -1.262 113.258 114.554 -0.056 0.000 2.942 359 T HA 0.493 4.846 4.350 0.005 0.000 0.289 359 T C -0.588 174.145 174.700 0.056 0.000 1.044 359 T CA -0.954 61.181 62.100 0.058 0.000 1.023 359 T CB 1.970 70.930 68.868 0.154 0.000 1.123 359 T HN 0.621 nan 8.240 nan 0.000 0.512 360 Q N 0.688 120.569 119.800 0.135 0.000 2.451 360 Q HA 0.705 5.048 4.340 0.005 0.000 0.281 360 Q C -0.720 175.380 176.000 0.167 0.000 1.099 360 Q CA -1.540 54.345 55.803 0.137 0.000 0.806 360 Q CB 2.001 30.821 28.738 0.137 0.000 1.419 360 Q HN 0.964 nan 8.270 nan 0.000 0.427 361 A N 1.449 124.335 122.820 0.111 0.000 2.531 361 A HA 0.440 4.763 4.320 0.005 0.000 0.236 361 A C 0.051 177.684 177.584 0.082 0.000 1.062 361 A CA 0.637 52.732 52.037 0.097 0.000 0.760 361 A CB -0.088 18.954 19.000 0.069 0.000 0.995 361 A HN 0.895 nan 8.150 nan 0.000 0.501 362 S N 1.003 116.740 115.700 0.061 0.000 2.671 362 S HA 0.542 5.015 4.470 0.005 0.000 0.277 362 S C 0.344 174.940 174.600 -0.006 0.000 1.165 362 S CA -0.641 57.559 58.200 0.000 0.000 0.822 362 S CB 0.506 63.672 63.200 -0.057 0.000 1.150 362 S HN 0.548 nan 8.310 nan 0.000 0.479 363 L N 0.930 122.138 121.223 -0.025 0.000 2.465 363 L HA 0.098 4.441 4.340 0.005 0.000 0.224 363 L C 1.753 178.576 176.870 -0.078 0.000 1.145 363 L CA 0.602 55.425 54.840 -0.028 0.000 0.834 363 L CB -0.487 41.575 42.059 0.005 0.000 0.944 363 L HN 0.691 nan 8.230 nan 0.000 0.451 364 S N -0.508 115.147 115.700 -0.075 0.000 2.575 364 S HA 0.369 4.842 4.470 0.005 0.000 0.215 364 S C 0.872 175.430 174.600 -0.070 0.000 0.966 364 S CA 0.492 58.639 58.200 -0.088 0.000 0.911 364 S CB 0.411 63.564 63.200 -0.079 0.000 0.780 364 S HN 0.654 nan 8.310 nan 0.000 0.514 365 G N 2.020 110.795 108.800 -0.041 0.000 2.526 365 G HA2 -0.110 3.853 3.960 0.005 0.000 0.250 365 G HA3 -0.110 3.853 3.960 0.005 0.000 0.250 365 G C -3.374 171.589 174.900 0.106 0.000 1.289 365 G CA -1.351 43.765 45.100 0.027 0.000 0.947 365 G HN 0.096 nan 8.290 nan 0.000 0.517 366 P HA 0.400 nan 4.420 nan 0.000 0.262 366 P C -0.704 176.727 177.300 0.220 0.000 1.199 366 P CA 0.261 63.466 63.100 0.174 0.000 0.763 366 P CB 0.202 32.002 31.700 0.166 0.000 0.790 367 F N 5.771 125.761 119.950 0.068 0.000 2.388 367 F HA 0.381 4.911 4.527 0.005 0.000 0.358 367 F C -0.587 175.276 175.800 0.106 0.000 1.122 367 F CA -1.659 56.380 58.000 0.065 0.000 1.056 367 F CB 0.589 39.614 39.000 0.042 0.000 1.155 367 F HN 0.059 nan 8.300 nan 0.000 0.461 368 L N 6.772 127.809 121.223 -0.309 0.000 2.500 368 L HA 0.197 4.541 4.340 0.005 0.000 0.272 368 L C 0.973 177.580 176.870 -0.438 0.000 1.149 368 L CA 0.946 55.638 54.840 -0.247 0.000 0.897 368 L CB 0.305 42.277 42.059 -0.145 0.000 1.178 368 L HN 0.874 nan 8.230 nan 0.000 0.473 369 T N -0.559 113.873 114.554 -0.203 0.000 2.969 369 T HA 0.250 4.603 4.350 0.005 0.000 0.250 369 T C 0.613 175.402 174.700 0.149 0.000 1.021 369 T CA 0.364 62.442 62.100 -0.036 0.000 1.003 369 T CB 0.057 68.949 68.868 0.039 0.000 1.040 369 T HN 0.523 nan 8.240 nan 0.000 0.492 370 S N 0.381 116.044 115.700 -0.063 0.000 2.572 370 S HA 0.655 5.128 4.470 0.005 0.000 0.274 370 S C -1.642 172.684 174.600 -0.457 0.000 1.150 370 S CA -0.538 57.599 58.200 -0.105 0.000 0.944 370 S CB 1.883 65.055 63.200 -0.046 0.000 1.071 370 S HN 0.222 nan 8.310 nan 0.000 0.479 371 V N 5.833 125.315 119.914 -0.719 0.000 2.531 371 V HA 0.546 4.669 4.120 0.005 0.000 0.301 371 V C 0.337 176.130 176.094 -0.501 0.000 1.034 371 V CA -0.790 61.006 62.300 -0.840 0.000 0.865 371 V CB 1.185 32.133 31.823 -1.458 0.000 0.995 371 V HN 1.092 nan 8.190 nan 0.000 0.424 372 L N 4.594 125.481 121.223 -0.560 0.000 3.737 372 L HA -0.269 4.074 4.340 0.005 0.000 0.418 372 L C 1.424 178.167 176.870 -0.212 0.000 1.216 372 L CA 0.854 55.448 54.840 -0.410 0.000 0.915 372 L CB -1.337 40.526 42.059 -0.326 0.000 1.834 372 L HN 1.252 nan 8.230 nan 0.000 0.943 373 G N -1.380 107.304 108.800 -0.193 0.000 2.179 373 G HA2 -0.313 3.651 3.960 0.005 0.000 0.260 373 G HA3 -0.313 3.651 3.960 0.005 0.000 0.260 373 G C 0.323 175.216 174.900 -0.012 0.000 0.977 373 G CA 0.322 45.363 45.100 -0.098 0.000 0.641 373 G HN 0.235 nan 8.290 nan 0.000 0.533 374 R N 0.864 121.396 120.500 0.053 0.000 2.215 374 R HA 0.418 4.761 4.340 0.005 0.000 0.337 374 R C 0.194 176.691 176.300 0.328 0.000 1.010 374 R CA -0.531 55.688 56.100 0.199 0.000 0.871 374 R CB 0.868 31.361 30.300 0.321 0.000 1.134 374 R HN 0.478 nan 8.270 nan 0.000 0.477 375 K N 2.113 122.642 120.400 0.215 0.000 2.258 375 K HA 0.380 4.703 4.320 0.005 0.000 0.284 375 K C -0.472 176.264 176.600 0.226 0.000 1.051 375 K CA -0.393 56.031 56.287 0.230 0.000 0.923 375 K CB 1.082 33.651 32.500 0.115 0.000 1.046 375 K HN 0.569 nan 8.250 nan 0.000 0.474 376 A N 3.621 126.603 122.820 0.270 0.000 2.546 376 A HA 0.301 4.625 4.320 0.005 0.000 0.243 376 A C 0.580 178.227 177.584 0.105 0.000 1.063 376 A CA 0.409 52.488 52.037 0.070 0.000 0.757 376 A CB 0.143 19.166 19.000 0.039 0.000 0.991 376 A HN 0.962 nan 8.150 nan 0.000 0.503 377 G N 0.580 109.417 108.800 0.061 0.000 2.630 377 G HA2 0.374 4.337 3.960 0.005 0.000 0.223 377 G HA3 0.374 4.337 3.960 0.005 0.000 0.223 377 G C 0.798 175.762 174.900 0.107 0.000 1.434 377 G CA 0.569 45.713 45.100 0.073 0.000 1.057 377 G HN 0.741 nan 8.290 nan 0.000 0.570 378 E N -0.044 120.193 120.200 0.062 0.000 2.033 378 E HA -0.125 4.228 4.350 0.005 0.000 0.199 378 E C 1.686 178.311 176.600 0.040 0.000 1.011 378 E CA 1.372 57.798 56.400 0.043 0.000 0.815 378 E CB -0.034 29.654 29.700 -0.020 0.000 0.755 378 E HN 0.381 nan 8.360 nan 0.000 0.451 379 R N 0.552 121.038 120.500 -0.024 0.000 2.997 379 R HA 0.300 4.643 4.340 0.005 0.000 0.358 379 R C -0.559 175.922 176.300 0.302 0.000 1.191 379 R CA -0.105 55.920 56.100 -0.125 0.000 1.113 379 R CB 0.685 30.635 30.300 -0.582 0.000 1.433 379 R HN 0.154 nan 8.270 nan 0.000 0.584 380 E N 0.965 121.411 120.200 0.409 0.000 2.244 380 E HA 0.481 4.834 4.350 0.005 0.000 0.266 380 E C -0.976 175.870 176.600 0.409 0.000 0.914 380 E CA -0.865 55.717 56.400 0.304 0.000 0.794 380 E CB 1.825 31.534 29.700 0.015 0.000 1.210 380 E HN 0.052 nan 8.360 nan 0.000 0.414 381 F N -1.761 118.159 119.950 -0.049 0.000 2.668 381 F HA 0.492 5.021 4.527 0.005 0.000 0.309 381 F C -1.825 173.807 175.800 -0.279 0.000 1.117 381 F CA -1.490 56.428 58.000 -0.137 0.000 0.951 381 F CB 0.598 39.506 39.000 -0.153 0.000 1.323 381 F HN 0.414 nan 8.300 nan 0.000 0.451 382 W N 3.331 124.546 121.300 -0.141 0.000 2.546 382 W HA 0.388 5.051 4.660 0.006 0.000 0.323 382 W C 0.295 176.655 176.519 -0.264 0.000 1.272 382 W CA 0.014 57.218 57.345 -0.236 0.000 1.404 382 W CB 0.788 30.155 29.460 -0.154 0.000 1.411 382 W HN 0.630 nan 8.180 nan 0.000 0.480 383 Q N 2.295 121.876 119.800 -0.364 0.000 2.293 383 Q HA 0.416 4.759 4.340 0.005 0.000 0.251 383 Q C -0.822 175.171 176.000 -0.012 0.000 0.930 383 Q CA -0.328 55.327 55.803 -0.246 0.000 0.893 383 Q CB 1.158 29.614 28.738 -0.470 0.000 1.215 383 Q HN 0.268 nan 8.270 nan 0.000 0.425 384 V N 5.321 125.249 119.914 0.024 0.000 2.417 384 V HA 0.473 4.596 4.120 0.005 0.000 0.291 384 V C -0.758 175.292 176.094 -0.074 0.000 1.024 384 V CA -0.655 61.629 62.300 -0.027 0.000 0.861 384 V CB 1.280 33.074 31.823 -0.049 0.000 0.985 384 V HN 0.637 nan 8.190 nan 0.000 0.436 385 L N 4.119 125.290 121.223 -0.086 0.000 2.393 385 L HA 0.646 4.989 4.340 0.005 0.000 0.260 385 L C -0.167 176.635 176.870 -0.113 0.000 1.002 385 L CA -0.594 54.190 54.840 -0.093 0.000 0.818 385 L CB 1.837 43.869 42.059 -0.046 0.000 1.369 385 L HN 0.590 nan 8.230 nan 0.000 0.412 386 R N 0.806 121.237 120.500 -0.115 0.000 2.312 386 R HA 0.302 4.645 4.340 0.005 0.000 0.311 386 R C -0.881 175.402 176.300 -0.029 0.000 1.004 386 R CA -0.597 55.461 56.100 -0.071 0.000 0.902 386 R CB 0.997 31.262 30.300 -0.057 0.000 1.073 386 R HN 0.740 nan 8.270 nan 0.000 0.457 387 D N 4.951 125.342 120.400 -0.014 0.000 2.458 387 D HA 0.111 4.754 4.640 0.005 0.000 0.243 387 D C -2.091 174.211 176.300 0.003 0.000 1.146 387 D CA -0.650 53.347 54.000 -0.004 0.000 0.877 387 D CB 0.958 41.758 40.800 -0.001 0.000 1.176 387 D HN 0.279 nan 8.370 nan 0.000 0.461 388 P HA 0.241 nan 4.420 nan 0.000 0.304 388 P C -0.759 176.544 177.300 0.005 0.000 1.360 388 P CA -0.475 62.628 63.100 0.005 0.000 0.869 388 P CB 1.218 32.922 31.700 0.008 0.000 0.988 389 D N 0.748 121.148 120.400 0.001 0.000 2.782 389 D HA -0.111 4.532 4.640 0.005 0.000 0.231 389 D C -0.621 175.683 176.300 0.007 0.000 1.163 389 D CA 1.271 55.273 54.000 0.004 0.000 0.680 389 D CB -0.737 40.069 40.800 0.010 0.000 1.062 389 D HN 0.364 nan 8.370 nan 0.000 0.425 390 T N 1.403 115.955 114.554 -0.002 0.000 2.801 390 T HA 0.373 4.726 4.350 0.005 0.000 0.306 390 T C -2.384 172.303 174.700 -0.021 0.000 1.020 390 T CA -1.204 60.895 62.100 -0.000 0.000 0.948 390 T CB 1.927 70.795 68.868 0.001 0.000 0.962 390 T HN -0.094 nan 8.240 nan 0.000 0.465 391 P HA 0.121 nan 4.420 nan 0.000 0.267 391 P C 0.086 177.363 177.300 -0.037 0.000 1.205 391 P CA -0.285 62.811 63.100 -0.005 0.000 0.765 391 P CB 0.393 32.122 31.700 0.049 0.000 0.828 392 L N 3.181 124.336 121.223 -0.113 0.000 2.482 392 L HA 0.023 4.366 4.340 0.005 0.000 0.273 392 L C 1.507 178.351 176.870 -0.044 0.000 1.228 392 L CA 0.436 55.169 54.840 -0.178 0.000 0.827 392 L CB -0.068 41.751 42.059 -0.400 0.000 1.099 392 L HN 0.441 nan 8.230 nan 0.000 0.494 393 Q N 0.602 120.406 119.800 0.007 0.000 2.219 393 Q HA 0.196 4.539 4.340 0.005 0.000 0.209 393 Q C -0.628 175.333 176.000 -0.065 0.000 0.854 393 Q CA 0.000 55.847 55.803 0.073 0.000 0.960 393 Q CB 0.910 29.785 28.738 0.228 0.000 1.116 393 Q HN 0.588 nan 8.270 nan 0.000 0.500 394 Q N -0.902 118.870 119.800 -0.047 0.000 2.423 394 Q HA 0.540 4.883 4.340 0.005 0.000 0.278 394 Q C -0.336 175.650 176.000 -0.024 0.000 1.097 394 Q CA -0.765 54.985 55.803 -0.087 0.000 0.809 394 Q CB 2.010 30.776 28.738 0.046 0.000 1.391 394 Q HN 0.196 nan 8.270 nan 0.000 0.428 395 G N 0.470 109.257 108.800 -0.023 0.000 2.563 395 G HA2 0.276 4.239 3.960 0.005 0.000 0.283 395 G HA3 0.276 4.239 3.960 0.005 0.000 0.283 395 G C 0.914 175.846 174.900 0.053 0.000 1.309 395 G CA -0.446 44.669 45.100 0.024 0.000 1.022 395 G HN 0.817 nan 8.290 nan 0.000 0.501 396 I N -2.464 118.132 120.570 0.045 0.000 2.264 396 I HA -0.072 4.101 4.170 0.005 0.000 0.248 396 I C 2.353 178.500 176.117 0.049 0.000 1.111 396 I CA 1.905 63.223 61.300 0.031 0.000 1.382 396 I CB -0.224 37.759 38.000 -0.028 0.000 1.060 396 I HN 0.305 nan 8.210 nan 0.000 0.418 397 A N 0.570 123.428 122.820 0.062 0.000 2.067 397 A HA -0.063 4.260 4.320 0.005 0.000 0.217 397 A C 1.818 179.439 177.584 0.061 0.000 1.156 397 A CA 1.367 53.446 52.037 0.070 0.000 0.683 397 A CB -0.359 18.703 19.000 0.103 0.000 0.808 397 A HN 0.541 nan 8.150 nan 0.000 0.455 398 D N -2.347 118.087 120.400 0.056 0.000 2.379 398 D HA 0.064 4.707 4.640 0.005 0.000 0.218 398 D C -0.052 176.277 176.300 0.047 0.000 1.006 398 D CA 0.118 54.141 54.000 0.039 0.000 0.893 398 D CB -0.106 40.694 40.800 -0.001 0.000 1.019 398 D HN 0.425 nan 8.370 nan 0.000 0.503 399 Y N 3.006 123.286 120.300 -0.032 0.000 2.465 399 Y HA 0.094 4.648 4.550 0.006 0.000 0.331 399 Y C 0.127 176.010 175.900 -0.028 0.000 1.102 399 Y CA -0.014 58.069 58.100 -0.029 0.000 1.358 399 Y CB 0.304 38.745 38.460 -0.033 0.000 1.213 399 Y HN -0.324 nan 8.280 nan 0.000 0.525 400 R N 8.023 128.076 120.500 -0.744 0.000 2.310 400 R HA 0.317 4.660 4.340 0.005 0.000 0.316 400 R C -2.696 173.142 176.300 -0.770 0.000 1.004 400 R CA -1.907 53.878 56.100 -0.526 0.000 0.900 400 R CB 0.777 30.908 30.300 -0.282 0.000 1.152 400 R HN 0.500 nan 8.270 nan 0.000 0.513 401 P HA 0.023 nan 4.420 nan 0.000 0.270 401 P C -0.424 176.787 177.300 -0.148 0.000 1.223 401 P CA -0.190 62.774 63.100 -0.228 0.000 0.785 401 P CB 0.699 32.425 31.700 0.043 0.000 0.923 402 K N 1.233 121.605 120.400 -0.045 0.000 2.090 402 K HA 0.249 4.572 4.320 0.005 0.000 0.249 402 K C -0.143 176.455 176.600 -0.004 0.000 0.995 402 K CA -0.751 55.519 56.287 -0.028 0.000 0.914 402 K CB 0.313 32.813 32.500 -0.000 0.000 1.057 402 K HN 0.421 nan 8.250 nan 0.000 0.462 403 D N -0.002 120.396 120.400 -0.003 0.000 2.533 403 D HA 0.079 4.722 4.640 0.005 0.000 0.236 403 D C 1.008 177.317 176.300 0.014 0.000 1.137 403 D CA 2.010 56.015 54.000 0.008 0.000 0.867 403 D CB 0.209 41.018 40.800 0.015 0.000 1.170 403 D HN 0.677 nan 8.370 nan 0.000 0.474 404 G N 2.947 111.756 108.800 0.015 0.000 2.184 404 G HA2 -0.288 3.675 3.960 0.005 0.000 0.264 404 G HA3 -0.288 3.675 3.960 0.005 0.000 0.264 404 G C 0.274 175.184 174.900 0.017 0.000 0.975 404 G CA 0.350 45.459 45.100 0.014 0.000 0.642 404 G HN 0.591 nan 8.290 nan 0.000 0.536 405 E N 0.617 120.832 120.200 0.025 0.000 2.366 405 E HA 0.430 4.783 4.350 0.005 0.000 0.266 405 E C -0.147 176.465 176.600 0.020 0.000 1.051 405 E CA 0.221 56.642 56.400 0.036 0.000 0.884 405 E CB 0.663 30.408 29.700 0.076 0.000 1.006 405 E HN 0.126 nan 8.360 nan 0.000 0.417 406 T N 3.545 118.107 114.554 0.013 0.000 2.758 406 T HA 0.333 4.686 4.350 0.005 0.000 0.285 406 T C -0.227 174.469 174.700 -0.006 0.000 0.981 406 T CA -0.610 61.490 62.100 -0.001 0.000 0.965 406 T CB 0.330 69.195 68.868 -0.004 0.000 0.927 406 T HN 0.198 nan 8.240 nan 0.000 0.448 407 I N 3.247 123.806 120.570 -0.018 0.000 2.339 407 I HA 0.372 4.545 4.170 0.005 0.000 0.290 407 I C 0.447 176.540 176.117 -0.040 0.000 0.994 407 I CA -0.857 60.420 61.300 -0.038 0.000 1.191 407 I CB 1.396 39.372 38.000 -0.039 0.000 1.343 407 I HN 0.681 nan 8.210 nan 0.000 0.458 408 E N 6.893 127.073 120.200 -0.033 0.000 2.175 408 E HA 0.497 4.850 4.350 0.005 0.000 0.278 408 E C -1.316 175.296 176.600 0.021 0.000 0.969 408 E CA -0.653 55.748 56.400 0.002 0.000 0.796 408 E CB 1.347 31.051 29.700 0.008 0.000 1.104 408 E HN 0.484 nan 8.360 nan 0.000 0.395 409 L N 5.402 126.670 121.223 0.075 0.000 2.264 409 L HA 0.475 4.818 4.340 0.005 0.000 0.287 409 L C 0.241 177.329 176.870 0.362 0.000 1.039 409 L CA -0.473 54.471 54.840 0.173 0.000 0.829 409 L CB 0.828 42.926 42.059 0.066 0.000 1.211 409 L HN 0.364 nan 8.230 nan 0.000 0.427 410 R N 3.632 124.280 120.500 0.246 0.000 2.343 410 R HA 0.405 4.748 4.340 0.005 0.000 0.320 410 R C -1.026 175.115 176.300 -0.265 0.000 0.956 410 R CA -0.962 55.176 56.100 0.064 0.000 0.836 410 R CB 1.526 31.795 30.300 -0.052 0.000 1.151 410 R HN 0.451 nan 8.270 nan 0.000 0.450 411 L N 6.760 127.592 121.223 -0.651 0.000 2.433 411 L HA 0.216 4.559 4.340 0.005 0.000 0.275 411 L C -0.650 175.851 176.870 -0.615 0.000 1.128 411 L CA 0.219 54.375 54.840 -1.140 0.000 0.875 411 L CB 1.045 42.274 42.059 -1.384 0.000 1.171 411 L HN 0.465 nan 8.230 nan 0.000 0.463 412 V N 2.135 121.671 119.914 -0.630 0.000 3.074 412 V HA 0.995 5.118 4.120 0.005 0.000 0.314 412 V C 0.009 175.985 176.094 -0.196 0.000 1.117 412 V CA -0.256 61.807 62.300 -0.395 0.000 1.014 412 V CB 1.622 33.192 31.823 -0.422 0.000 1.057 412 V HN 0.835 nan 8.190 nan 0.000 0.438 413 G N 2.045 110.836 108.800 -0.015 0.000 2.533 413 G HA2 0.586 4.549 3.960 0.005 0.000 0.310 413 G HA3 0.586 4.549 3.960 0.005 0.000 0.310 413 G C -0.983 174.087 174.900 0.284 0.000 1.266 413 G CA -0.548 44.630 45.100 0.131 0.000 0.967 413 G HN 1.332 nan 8.290 nan 0.000 0.493 414 W N 0.000 121.381 121.300 0.135 0.000 2.388 414 W HA 0.000 4.663 4.660 0.005 0.000 0.303 414 W CA 0.000 57.437 57.345 0.154 0.000 1.226 414 W CB 0.000 29.611 29.460 0.251 0.000 1.126 414 W HN 0.000 nan 8.180 nan 0.000 0.535