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 1ur0_1_A DATA FIRST_RESID 11 DATA SEQUENCE GLYVEKVSGL RKDFIKGVDV SSIIALEESG VAFYNESGKK QDIFKTLKEA DATA SEQUENCE GVNYVRVRIW NDPYDANGNG YGGGNNDLEK AIQIGKRATA NGMKLLADFH DATA SEQUENCE YSDFWADPAK QKAPKAWANL NFEDKKTALY QYTKQSLKAM KAAGIDIGMV DATA SEQUENCE QVGNETNGGL AGETDWAKMS QLFNAGSQAV RETDSNILVA LHFTNPETSG DATA SEQUENCE RYAWIAETLH RHHVDYDVFA SSYYPFWHGT LKNLTSVLTS VADTYGKKVM DATA SEQUENCE VAETSYTYTA EDGDGHGNTA PKNGQTLNNP VTVQGQANAV RDVIQAVSDV DATA SEQUENCE GEAGIGVFYW EPAWIPVGPA HRLEKNKALW ETYGSGWATS YAAEYDPEDA DATA SEQUENCE GKWFGGSAVD NQALFDFKGR PLPSLHVFQY VDTGTPF 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 11 G C 0.000 174.949 174.900 0.081 0.000 0.946 11 G CA 0.000 45.135 45.100 0.058 0.000 0.502 12 L N 1.889 123.180 121.223 0.112 0.000 2.331 12 L HA 0.749 5.082 4.340 -0.011 0.000 0.278 12 L C -0.457 176.491 176.870 0.130 0.000 1.106 12 L CA -1.118 53.803 54.840 0.135 0.000 0.824 12 L CB 0.585 42.752 42.059 0.180 0.000 1.142 12 L HN 0.162 nan 8.230 nan 0.000 0.443 13 Y N 5.019 125.319 120.300 -0.000 0.000 2.387 13 Y HA 0.724 5.268 4.550 -0.011 0.000 0.336 13 Y C -1.213 174.675 175.900 -0.019 0.000 1.067 13 Y CA -0.986 57.086 58.100 -0.047 0.000 1.114 13 Y CB 1.605 40.042 38.460 -0.039 0.000 1.208 13 Y HN 0.333 nan 8.280 nan 0.000 0.458 14 V N 6.175 125.500 119.914 -0.982 0.000 2.624 14 V HA 0.167 4.280 4.120 -0.011 0.000 0.294 14 V C -0.744 174.847 176.094 -0.838 0.000 1.077 14 V CA -1.174 60.672 62.300 -0.757 0.000 0.905 14 V CB 1.524 33.219 31.823 -0.214 0.000 1.025 14 V HN 0.819 nan 8.190 nan 0.000 0.440 15 E N 4.572 124.297 120.200 -0.791 0.000 2.316 15 E HA 0.206 4.550 4.350 -0.011 0.000 0.275 15 E C 0.181 176.665 176.600 -0.192 0.000 1.029 15 E CA -0.574 55.618 56.400 -0.346 0.000 0.871 15 E CB 0.886 30.524 29.700 -0.104 0.000 1.022 15 E HN 0.627 nan 8.360 nan 0.000 0.418 16 K N 3.475 123.804 120.400 -0.119 0.000 2.511 16 K HA -0.021 4.292 4.320 -0.011 0.000 0.280 16 K C -0.777 175.772 176.600 -0.086 0.000 1.008 16 K CA -0.292 55.943 56.287 -0.086 0.000 1.050 16 K CB 0.496 32.963 32.500 -0.055 0.000 0.889 16 K HN 0.330 nan 8.250 nan 0.000 0.484 17 V N 4.357 124.211 119.914 -0.101 0.000 2.508 17 V HA -0.010 4.104 4.120 -0.011 0.000 0.281 17 V C 0.032 176.067 176.094 -0.099 0.000 1.041 17 V CA -0.214 62.016 62.300 -0.116 0.000 1.016 17 V CB 1.243 32.962 31.823 -0.173 0.000 0.984 17 V HN 0.808 nan 8.190 nan 0.000 0.478 18 S N 3.854 119.506 115.700 -0.080 0.000 2.510 18 S HA 0.435 4.899 4.470 -0.011 0.000 0.279 18 S C 1.229 175.791 174.600 -0.063 0.000 1.284 18 S CA 0.321 58.485 58.200 -0.059 0.000 1.059 18 S CB 0.842 64.017 63.200 -0.042 0.000 0.901 18 S HN 1.527 nan 8.310 nan 0.000 0.491 19 G N 1.721 110.492 108.800 -0.049 0.000 2.153 19 G HA2 -0.248 3.706 3.960 -0.011 0.000 0.252 19 G HA3 -0.248 3.706 3.960 -0.011 0.000 0.252 19 G C -0.064 174.805 174.900 -0.051 0.000 0.994 19 G CA -0.117 44.960 45.100 -0.037 0.000 0.698 19 G HN 0.654 nan 8.290 nan 0.000 0.521 20 L N 2.027 123.194 121.223 -0.093 0.000 2.500 20 L HA 0.406 4.740 4.340 -0.011 0.000 0.272 20 L C 1.486 178.328 176.870 -0.047 0.000 1.149 20 L CA -0.556 54.194 54.840 -0.150 0.000 0.897 20 L CB 0.187 42.109 42.059 -0.230 0.000 1.178 20 L HN 0.449 nan 8.230 nan 0.000 0.473 21 R N 3.926 124.444 120.500 0.030 0.000 2.623 21 R HA 0.071 4.405 4.340 -0.011 0.000 0.271 21 R C 0.323 176.688 176.300 0.108 0.000 1.043 21 R CA -0.158 55.997 56.100 0.092 0.000 1.083 21 R CB 0.342 30.736 30.300 0.158 0.000 0.974 21 R HN 0.622 nan 8.270 nan 0.000 0.436 22 K N 0.687 121.137 120.400 0.082 0.000 2.296 22 K HA -0.082 4.232 4.320 -0.011 0.000 0.200 22 K C 0.505 177.170 176.600 0.108 0.000 1.048 22 K CA 1.337 57.672 56.287 0.080 0.000 0.966 22 K CB 0.118 32.648 32.500 0.049 0.000 0.754 22 K HN 0.717 nan 8.250 nan 0.000 0.466 23 D N 0.107 120.577 120.400 0.117 0.000 2.336 23 D HA -0.075 4.558 4.640 -0.011 0.000 0.228 23 D C 0.106 176.490 176.300 0.140 0.000 1.120 23 D CA -0.451 53.613 54.000 0.107 0.000 0.839 23 D CB -0.624 40.221 40.800 0.076 0.000 0.932 23 D HN -0.040 nan 8.370 nan 0.000 0.509 24 F N 1.707 121.669 119.950 0.021 0.000 2.623 24 F HA 0.087 4.606 4.527 -0.013 0.000 0.383 24 F C 0.678 176.476 175.800 -0.004 0.000 1.077 24 F CA -0.315 57.692 58.000 0.011 0.000 1.268 24 F CB 0.359 39.367 39.000 0.014 0.000 1.053 24 F HN -0.146 nan 8.300 nan 0.000 0.571 25 I N 7.114 127.415 120.570 -0.448 0.000 2.505 25 I HA 0.027 4.190 4.170 -0.011 0.000 0.287 25 I C -0.264 175.645 176.117 -0.347 0.000 1.104 25 I CA 0.233 61.305 61.300 -0.380 0.000 1.387 25 I CB 0.245 37.888 38.000 -0.595 0.000 1.404 25 I HN 0.497 nan 8.210 nan 0.000 0.528 26 K N 5.806 126.111 120.400 -0.158 0.000 2.473 26 K HA 0.481 4.795 4.320 -0.011 0.000 0.246 26 K C 0.028 176.392 176.600 -0.394 0.000 1.011 26 K CA -0.321 55.889 56.287 -0.128 0.000 0.984 26 K CB 1.626 34.134 32.500 0.014 0.000 1.250 26 K HN 0.744 nan 8.250 nan 0.000 0.454 27 G N 0.708 109.170 108.800 -0.564 0.000 2.644 27 G HA2 0.708 4.662 3.960 -0.011 0.000 0.307 27 G HA3 0.708 4.662 3.960 -0.011 0.000 0.307 27 G C -0.851 174.006 174.900 -0.072 0.000 1.250 27 G CA -0.725 44.094 45.100 -0.468 0.000 0.996 27 G HN 0.310 nan 8.290 nan 0.000 0.489 28 V N -2.220 117.795 119.914 0.170 0.000 2.971 28 V HA 0.707 4.821 4.120 -0.011 0.000 0.309 28 V C -1.683 174.600 176.094 0.314 0.000 1.130 28 V CA -1.133 61.328 62.300 0.269 0.000 0.964 28 V CB 2.277 34.158 31.823 0.097 0.000 1.029 28 V HN 0.625 nan 8.190 nan 0.000 0.427 29 D N 2.876 123.452 120.400 0.293 0.000 2.441 29 D HA 0.448 5.082 4.640 -0.011 0.000 0.231 29 D C 0.110 176.407 176.300 -0.005 0.000 1.073 29 D CA -0.155 53.953 54.000 0.180 0.000 0.850 29 D CB 1.850 42.828 40.800 0.297 0.000 1.062 29 D HN 0.976 nan 8.370 nan 0.000 0.524 30 V N 1.780 121.656 119.914 -0.063 0.000 2.802 30 V HA 0.253 4.366 4.120 -0.011 0.000 0.350 30 V C 1.276 177.241 176.094 -0.214 0.000 1.233 30 V CA -0.483 61.694 62.300 -0.204 0.000 1.337 30 V CB 0.113 31.731 31.823 -0.341 0.000 1.497 30 V HN 0.292 nan 8.190 nan 0.000 0.616 31 S N 2.097 117.671 115.700 -0.211 0.000 2.400 31 S HA -0.177 4.286 4.470 -0.011 0.000 0.232 31 S C 2.075 176.481 174.600 -0.324 0.000 1.025 31 S CA 2.065 60.122 58.200 -0.237 0.000 0.993 31 S CB -0.206 62.844 63.200 -0.251 0.000 0.808 31 S HN 1.048 nan 8.310 nan 0.000 0.478 32 S N 1.044 116.431 115.700 -0.521 0.000 2.607 32 S HA 0.072 4.535 4.470 -0.011 0.000 0.224 32 S C 1.569 175.946 174.600 -0.370 0.000 0.969 32 S CA 0.079 57.896 58.200 -0.638 0.000 0.927 32 S CB -0.489 61.811 63.200 -1.501 0.000 0.772 32 S HN 0.327 nan 8.310 nan 0.000 0.533 33 I N 2.128 122.526 120.570 -0.287 0.000 2.248 33 I HA -0.168 3.996 4.170 -0.011 0.000 0.248 33 I C 1.811 177.878 176.117 -0.082 0.000 1.107 33 I CA 1.171 62.351 61.300 -0.199 0.000 1.373 33 I CB -0.387 37.464 38.000 -0.250 0.000 1.055 33 I HN 0.246 nan 8.210 nan 0.000 0.418 34 I N 0.852 121.385 120.570 -0.062 0.000 2.163 34 I HA -0.214 3.949 4.170 -0.011 0.000 0.240 34 I C 2.717 178.834 176.117 -0.000 0.000 1.081 34 I CA 1.620 62.909 61.300 -0.017 0.000 1.353 34 I CB -2.128 35.867 38.000 -0.009 0.000 1.054 34 I HN 0.290 nan 8.210 nan 0.000 0.407 35 A N 1.099 123.925 122.820 0.011 0.000 1.917 35 A HA -0.192 4.121 4.320 -0.011 0.000 0.219 35 A C 2.444 180.069 177.584 0.069 0.000 1.182 35 A CA 1.533 53.620 52.037 0.083 0.000 0.633 35 A CB -0.959 18.116 19.000 0.125 0.000 0.819 35 A HN 0.411 nan 8.150 nan 0.000 0.448 36 L N -0.905 120.344 121.223 0.044 0.000 2.046 36 L HA -0.218 4.115 4.340 -0.011 0.000 0.208 36 L C 2.643 179.535 176.870 0.036 0.000 1.077 36 L CA 1.786 56.678 54.840 0.086 0.000 0.747 36 L CB -0.589 41.543 42.059 0.120 0.000 0.896 36 L HN 0.497 nan 8.230 nan 0.000 0.432 37 E N -0.103 120.111 120.200 0.023 0.000 2.150 37 E HA -0.212 4.132 4.350 -0.011 0.000 0.193 37 E C 1.926 178.465 176.600 -0.102 0.000 0.985 37 E CA 0.986 57.382 56.400 -0.007 0.000 0.814 37 E CB 0.006 29.713 29.700 0.012 0.000 0.752 37 E HN 0.552 nan 8.360 nan 0.000 0.466 38 E N 0.319 120.428 120.200 -0.152 0.000 2.347 38 E HA -0.041 4.302 4.350 -0.011 0.000 0.196 38 E C 1.613 177.761 176.600 -0.753 0.000 1.008 38 E CA 0.436 56.631 56.400 -0.342 0.000 0.852 38 E CB 0.160 29.725 29.700 -0.225 0.000 0.783 38 E HN 0.007 nan 8.360 nan 0.000 0.505 39 S N -0.518 114.901 115.700 -0.469 0.000 2.593 39 S HA 0.115 4.578 4.470 -0.011 0.000 0.217 39 S C 1.338 175.823 174.600 -0.192 0.000 0.966 39 S CA 0.541 58.516 58.200 -0.375 0.000 0.914 39 S CB 0.665 63.861 63.200 -0.006 0.000 0.776 39 S HN 0.517 nan 8.310 nan 0.000 0.523 40 G N 0.925 109.623 108.800 -0.170 0.000 2.157 40 G HA2 -0.225 3.729 3.960 -0.011 0.000 0.239 40 G HA3 -0.225 3.729 3.960 -0.011 0.000 0.239 40 G C 0.087 174.950 174.900 -0.062 0.000 0.982 40 G CA -0.085 44.958 45.100 -0.095 0.000 0.650 40 G HN 0.379 nan 8.290 nan 0.000 0.527 41 V N 0.786 120.667 119.914 -0.055 0.000 2.686 41 V HA 0.702 4.815 4.120 -0.011 0.000 0.295 41 V C 0.776 176.779 176.094 -0.151 0.000 1.055 41 V CA 0.472 62.713 62.300 -0.097 0.000 1.050 41 V CB 1.418 33.203 31.823 -0.064 0.000 0.984 41 V HN 1.329 nan 8.190 nan 0.000 0.482 42 A N 4.254 126.905 122.820 -0.281 0.000 2.454 42 A HA 0.935 5.248 4.320 -0.011 0.000 0.302 42 A C -1.321 175.916 177.584 -0.579 0.000 1.079 42 A CA -0.476 51.387 52.037 -0.290 0.000 0.731 42 A CB 1.315 20.180 19.000 -0.226 0.000 1.299 42 A HN 0.552 nan 8.150 nan 0.000 0.413 43 F N -0.196 119.554 119.950 -0.333 0.000 2.556 43 F HA 0.776 5.296 4.527 -0.010 0.000 0.327 43 F C -0.365 175.162 175.800 -0.455 0.000 1.059 43 F CA -0.249 57.594 58.000 -0.262 0.000 0.953 43 F CB 1.663 40.455 39.000 -0.347 0.000 1.227 43 F HN 0.561 nan 8.300 nan 0.000 0.478 44 Y N -0.240 120.185 120.300 0.208 0.000 2.773 44 Y HA 0.443 4.987 4.550 -0.011 0.000 0.323 44 Y C -0.092 175.932 175.900 0.206 0.000 1.183 44 Y CA -1.311 56.885 58.100 0.160 0.000 1.144 44 Y CB 0.943 39.465 38.460 0.104 0.000 1.340 44 Y HN 0.556 nan 8.280 nan 0.000 0.531 45 N N -0.751 118.137 118.700 0.313 0.000 2.890 45 N HA 0.176 4.910 4.740 -0.011 0.000 0.317 45 N C 0.268 175.866 175.510 0.146 0.000 1.355 45 N CA -0.507 52.667 53.050 0.207 0.000 0.803 45 N CB 0.945 39.518 38.487 0.144 0.000 1.465 45 N HN 0.593 nan 8.380 nan 0.000 0.591 46 E N 0.535 120.787 120.200 0.087 0.000 2.086 46 E HA -0.162 4.182 4.350 -0.011 0.000 0.205 46 E C 1.599 178.235 176.600 0.059 0.000 1.027 46 E CA 1.881 58.310 56.400 0.049 0.000 0.830 46 E CB -0.536 29.205 29.700 0.067 0.000 0.751 46 E HN 0.649 nan 8.360 nan 0.000 0.456 47 S N -0.927 114.818 115.700 0.075 0.000 2.442 47 S HA -0.012 4.451 4.470 -0.011 0.000 0.236 47 S C 1.488 176.132 174.600 0.073 0.000 1.007 47 S CA 1.002 59.243 58.200 0.068 0.000 0.965 47 S CB 0.052 63.294 63.200 0.069 0.000 0.773 47 S HN 0.567 nan 8.310 nan 0.000 0.504 48 G N 1.770 110.634 108.800 0.108 0.000 2.134 48 G HA2 -0.216 3.738 3.960 -0.011 0.000 0.209 48 G HA3 -0.216 3.738 3.960 -0.011 0.000 0.209 48 G C -0.245 174.788 174.900 0.222 0.000 0.993 48 G CA -0.042 45.123 45.100 0.109 0.000 0.669 48 G HN 0.600 nan 8.290 nan 0.000 0.519 49 K N 0.259 120.811 120.400 0.255 0.000 2.244 49 K HA 0.656 4.969 4.320 -0.011 0.000 0.260 49 K C 0.118 176.841 176.600 0.206 0.000 0.951 49 K CA -1.070 55.368 56.287 0.252 0.000 0.826 49 K CB 2.193 34.770 32.500 0.129 0.000 1.108 49 K HN 0.076 nan 8.250 nan 0.000 0.433 50 K N 2.362 122.811 120.400 0.083 0.000 2.511 50 K HA -0.176 4.137 4.320 -0.011 0.000 0.277 50 K C -0.712 175.812 176.600 -0.127 0.000 1.025 50 K CA 1.040 57.137 56.287 -0.317 0.000 1.112 50 K CB 0.319 32.671 32.500 -0.246 0.000 0.859 50 K HN 0.730 nan 8.250 nan 0.000 0.485 51 Q N 3.176 122.897 119.800 -0.133 0.000 2.426 51 Q HA 0.065 4.399 4.340 -0.011 0.000 0.278 51 Q C -1.647 174.338 176.000 -0.026 0.000 1.007 51 Q CA -0.910 54.873 55.803 -0.034 0.000 0.850 51 Q CB 1.364 30.116 28.738 0.024 0.000 1.427 51 Q HN 0.626 nan 8.270 nan 0.000 0.391 52 D N 2.857 123.254 120.400 -0.006 0.000 2.531 52 D HA -0.071 4.563 4.640 -0.011 0.000 0.239 52 D C 0.944 177.222 176.300 -0.036 0.000 1.144 52 D CA 0.457 54.459 54.000 0.005 0.000 0.869 52 D CB 0.702 41.535 40.800 0.055 0.000 1.160 52 D HN 0.722 nan 8.370 nan 0.000 0.484 53 I N 3.711 124.169 120.570 -0.186 0.000 2.264 53 I HA -0.289 3.875 4.170 -0.011 0.000 0.248 53 I C 1.533 177.458 176.117 -0.320 0.000 1.111 53 I CA 1.078 62.136 61.300 -0.404 0.000 1.382 53 I CB -0.017 37.383 38.000 -1.001 0.000 1.060 53 I HN 0.331 nan 8.210 nan 0.000 0.418 54 F N 1.182 121.040 119.950 -0.153 0.000 2.269 54 F HA -0.202 4.318 4.527 -0.011 0.000 0.301 54 F C 2.476 178.238 175.800 -0.064 0.000 1.082 54 F CA 1.564 59.499 58.000 -0.108 0.000 1.360 54 F CB -0.472 38.464 39.000 -0.107 0.000 1.041 54 F HN 0.035 nan 8.300 nan 0.000 0.512 55 K N -0.388 120.076 120.400 0.106 0.000 2.137 55 K HA -0.082 4.231 4.320 -0.011 0.000 0.202 55 K C 1.934 178.566 176.600 0.052 0.000 1.052 55 K CA 1.417 57.744 56.287 0.068 0.000 0.961 55 K CB -0.134 32.397 32.500 0.051 0.000 0.741 55 K HN 0.110 nan 8.250 nan 0.000 0.452 56 T N 2.105 116.691 114.554 0.054 0.000 2.777 56 T HA -0.110 4.233 4.350 -0.011 0.000 0.266 56 T C 1.647 176.389 174.700 0.070 0.000 1.040 56 T CA 0.817 62.970 62.100 0.087 0.000 1.141 56 T CB -0.075 68.895 68.868 0.171 0.000 0.868 56 T HN 0.039 nan 8.240 nan 0.000 0.444 57 L N 1.389 122.636 121.223 0.039 0.000 2.012 57 L HA -0.057 4.276 4.340 -0.011 0.000 0.210 57 L C 2.424 179.284 176.870 -0.016 0.000 1.073 57 L CA 1.730 56.569 54.840 -0.002 0.000 0.748 57 L CB -1.126 40.893 42.059 -0.066 0.000 0.891 57 L HN 0.146 nan 8.230 nan 0.000 0.431 58 K N 0.590 120.995 120.400 0.008 0.000 2.009 58 K HA -0.198 4.115 4.320 -0.011 0.000 0.210 58 K C 1.910 178.511 176.600 0.001 0.000 1.049 58 K CA 1.755 58.042 56.287 0.000 0.000 0.929 58 K CB -0.298 32.211 32.500 0.016 0.000 0.714 58 K HN 0.448 nan 8.250 nan 0.000 0.440 59 E N -0.573 119.639 120.200 0.019 0.000 2.265 59 E HA -0.115 4.229 4.350 -0.011 0.000 0.196 59 E C 1.505 178.120 176.600 0.025 0.000 0.996 59 E CA 0.832 57.246 56.400 0.023 0.000 0.832 59 E CB -0.115 29.608 29.700 0.039 0.000 0.756 59 E HN 0.440 nan 8.360 nan 0.000 0.491 60 A N 0.388 123.226 122.820 0.031 0.000 2.238 60 A HA 0.272 4.585 4.320 -0.011 0.000 0.208 60 A C 1.782 179.396 177.584 0.050 0.000 1.177 60 A CA 0.764 52.836 52.037 0.058 0.000 0.804 60 A CB -0.168 18.879 19.000 0.079 0.000 0.823 60 A HN 0.336 nan 8.150 nan 0.000 0.482 61 G N -1.707 107.094 108.800 0.002 0.000 2.176 61 G HA2 -0.194 3.760 3.960 -0.011 0.000 0.232 61 G HA3 -0.194 3.760 3.960 -0.011 0.000 0.232 61 G C 0.210 175.063 174.900 -0.077 0.000 0.986 61 G CA 0.004 45.102 45.100 -0.004 0.000 0.643 61 G HN 0.738 nan 8.290 nan 0.000 0.522 62 V N 1.483 121.287 119.914 -0.183 0.000 2.740 62 V HA 0.386 4.499 4.120 -0.011 0.000 0.303 62 V C 1.078 177.083 176.094 -0.149 0.000 1.054 62 V CA 0.970 63.076 62.300 -0.323 0.000 1.106 62 V CB 1.347 32.955 31.823 -0.358 0.000 0.957 62 V HN 0.686 nan 8.190 nan 0.000 0.486 63 N N 1.314 119.942 118.700 -0.120 0.000 2.143 63 N HA 0.183 4.916 4.740 -0.011 0.000 0.229 63 N C -0.850 174.638 175.510 -0.037 0.000 1.294 63 N CA -0.270 52.745 53.050 -0.058 0.000 0.883 63 N CB 0.358 38.833 38.487 -0.020 0.000 1.148 63 N HN 0.541 nan 8.380 nan 0.000 0.511 64 Y N -0.364 119.859 120.300 -0.128 0.000 2.519 64 Y HA 0.579 5.122 4.550 -0.011 0.000 0.336 64 Y C -1.400 174.545 175.900 0.074 0.000 1.089 64 Y CA -1.010 57.067 58.100 -0.039 0.000 1.025 64 Y CB 2.230 40.597 38.460 -0.155 0.000 1.318 64 Y HN -0.182 nan 8.280 nan 0.000 0.452 65 V N 5.068 125.222 119.914 0.400 0.000 2.540 65 V HA 0.566 4.680 4.120 -0.011 0.000 0.302 65 V C -0.600 175.712 176.094 0.364 0.000 1.035 65 V CA -0.944 61.564 62.300 0.348 0.000 0.873 65 V CB 1.931 33.912 31.823 0.264 0.000 0.992 65 V HN 0.676 nan 8.190 nan 0.000 0.428 66 R N 2.681 123.362 120.500 0.300 0.000 2.532 66 R HA 0.829 5.162 4.340 -0.011 0.000 0.295 66 R C -1.640 174.676 176.300 0.027 0.000 0.968 66 R CA -0.413 55.728 56.100 0.069 0.000 0.916 66 R CB 1.953 32.184 30.300 -0.116 0.000 1.124 66 R HN 0.519 nan 8.270 nan 0.000 0.463 67 V N 5.568 125.438 119.914 -0.072 0.000 2.623 67 V HA 0.423 4.537 4.120 -0.011 0.000 0.304 67 V C -0.840 175.114 176.094 -0.234 0.000 1.054 67 V CA -0.892 61.329 62.300 -0.132 0.000 0.882 67 V CB 1.739 33.474 31.823 -0.146 0.000 1.002 67 V HN 0.892 nan 8.190 nan 0.000 0.424 68 R N 6.422 126.750 120.500 -0.287 0.000 2.539 68 R HA 0.711 5.045 4.340 -0.011 0.000 0.275 68 R C -0.965 174.926 176.300 -0.682 0.000 1.077 68 R CA -0.489 55.331 56.100 -0.466 0.000 1.097 68 R CB 0.975 30.883 30.300 -0.653 0.000 1.018 68 R HN 0.623 nan 8.270 nan 0.000 0.483 69 I N 1.635 121.795 120.570 -0.683 0.000 2.500 69 I HA 0.314 4.477 4.170 -0.011 0.000 0.286 69 I C -0.792 175.128 176.117 -0.328 0.000 1.063 69 I CA -0.753 60.245 61.300 -0.503 0.000 1.062 69 I CB 1.476 39.220 38.000 -0.428 0.000 1.223 69 I HN 0.450 nan 8.210 nan 0.000 0.435 70 W N 4.950 126.163 121.300 -0.146 0.000 2.496 70 W HA 0.402 5.055 4.660 -0.011 0.000 0.327 70 W C 1.086 177.563 176.519 -0.071 0.000 1.086 70 W CA -0.735 56.535 57.345 -0.126 0.000 1.222 70 W CB 0.876 30.219 29.460 -0.195 0.000 1.304 70 W HN 0.586 nan 8.180 nan 0.000 0.547 71 N N 1.013 119.750 118.700 0.061 0.000 2.025 71 N HA -0.201 4.532 4.740 -0.011 0.000 0.194 71 N C -0.273 175.179 175.510 -0.096 0.000 1.044 71 N CA 1.658 54.584 53.050 -0.207 0.000 0.851 71 N CB 0.119 38.234 38.487 -0.620 0.000 1.036 71 N HN 0.332 nan 8.380 nan 0.000 0.422 72 D N -0.575 119.737 120.400 -0.147 0.000 2.586 72 D HA 0.157 4.790 4.640 -0.011 0.000 0.254 72 D C -2.558 173.551 176.300 -0.317 0.000 1.248 72 D CA -1.550 52.381 54.000 -0.115 0.000 0.843 72 D CB 0.982 41.682 40.800 -0.166 0.000 1.332 72 D HN 0.039 nan 8.370 nan 0.000 0.523 73 P HA 0.107 nan 4.420 nan 0.000 0.237 73 P C -1.076 175.194 177.300 -1.716 0.000 1.723 73 P CA 0.093 62.609 63.100 -0.973 0.000 0.882 73 P CB -0.660 30.726 31.700 -0.524 0.000 1.810 74 Y N -0.493 119.052 120.300 -1.260 0.000 2.615 74 Y HA 0.315 4.858 4.550 -0.011 0.000 0.341 74 Y C 0.602 176.008 175.900 -0.824 0.000 1.089 74 Y CA -1.143 56.355 58.100 -1.002 0.000 1.049 74 Y CB 0.889 39.044 38.460 -0.508 0.000 1.296 74 Y HN -0.101 nan 8.280 nan 0.000 0.470 75 D N 0.149 120.398 120.400 -0.251 0.000 2.451 75 D HA 0.397 5.031 4.640 -0.011 0.000 0.259 75 D C 1.151 177.414 176.300 -0.061 0.000 1.201 75 D CA -0.120 53.863 54.000 -0.029 0.000 1.028 75 D CB 0.616 41.474 40.800 0.098 0.000 1.095 75 D HN 0.642 nan 8.370 nan 0.000 0.539 76 A N 0.112 122.918 122.820 -0.023 0.000 1.997 76 A HA -0.286 4.027 4.320 -0.011 0.000 0.221 76 A C 1.623 179.166 177.584 -0.067 0.000 1.172 76 A CA 1.974 53.987 52.037 -0.039 0.000 0.645 76 A CB -1.156 17.835 19.000 -0.014 0.000 0.813 76 A HN 0.691 nan 8.150 nan 0.000 0.454 77 N N -1.581 117.074 118.700 -0.074 0.000 2.398 77 N HA 0.341 5.075 4.740 -0.011 0.000 0.188 77 N C 0.886 176.308 175.510 -0.147 0.000 1.122 77 N CA 0.776 53.767 53.050 -0.099 0.000 0.866 77 N CB 0.385 38.822 38.487 -0.085 0.000 0.970 77 N HN 0.631 nan 8.380 nan 0.000 0.462 78 G N 0.349 109.051 108.800 -0.164 0.000 2.130 78 G HA2 -0.234 3.720 3.960 -0.011 0.000 0.216 78 G HA3 -0.234 3.720 3.960 -0.011 0.000 0.216 78 G C -0.730 174.076 174.900 -0.156 0.000 0.999 78 G CA -0.637 44.333 45.100 -0.218 0.000 0.686 78 G HN 0.240 nan 8.290 nan 0.000 0.515 79 N N 1.387 119.955 118.700 -0.220 0.000 2.406 79 N HA 0.468 5.202 4.740 -0.011 0.000 0.251 79 N C 0.979 176.333 175.510 -0.261 0.000 1.069 79 N CA 0.609 53.394 53.050 -0.442 0.000 0.947 79 N CB 1.280 39.120 38.487 -1.078 0.000 1.111 79 N HN 0.524 nan 8.380 nan 0.000 0.497 80 G N 1.136 109.865 108.800 -0.118 0.000 2.474 80 G HA2 -0.110 3.843 3.960 -0.011 0.000 0.233 80 G HA3 -0.110 3.843 3.960 -0.011 0.000 0.233 80 G C 0.312 175.057 174.900 -0.259 0.000 1.278 80 G CA -0.030 44.863 45.100 -0.346 0.000 0.861 80 G HN 0.533 nan 8.290 nan 0.000 0.567 81 Y N 1.377 121.327 120.300 -0.584 0.000 2.546 81 Y HA 0.240 4.783 4.550 -0.011 0.000 0.287 81 Y C 1.973 177.582 175.900 -0.485 0.000 1.158 81 Y CA 0.123 57.764 58.100 -0.765 0.000 1.307 81 Y CB -0.545 36.924 38.460 -1.652 0.000 1.036 81 Y HN 1.063 nan 8.280 nan 0.000 0.532 82 G N -0.723 108.071 108.800 -0.009 0.000 2.545 82 G HA2 0.087 4.040 3.960 -0.011 0.000 0.216 82 G HA3 0.087 4.040 3.960 -0.011 0.000 0.216 82 G C 0.742 175.951 174.900 0.516 0.000 1.314 82 G CA -0.152 45.091 45.100 0.239 0.000 0.906 82 G HN 0.934 nan 8.290 nan 0.000 0.563 83 G N -1.115 108.113 108.800 0.713 0.000 2.233 83 G HA2 0.337 4.290 3.960 -0.011 0.000 0.270 83 G HA3 0.337 4.290 3.960 -0.011 0.000 0.270 83 G C 1.890 177.161 174.900 0.618 0.000 1.011 83 G CA 1.213 46.929 45.100 1.028 0.000 0.762 83 G HN 3.080 nan 8.290 nan 0.000 0.511 84 G N -0.640 108.386 108.800 0.377 0.000 2.194 84 G HA2 -0.158 3.795 3.960 -0.011 0.000 0.236 84 G HA3 -0.158 3.795 3.960 -0.011 0.000 0.236 84 G C 0.507 175.486 174.900 0.132 0.000 0.987 84 G CA 0.344 45.507 45.100 0.106 0.000 0.635 84 G HN 1.788 nan 8.290 nan 0.000 0.520 85 N N 0.096 118.953 118.700 0.262 0.000 2.714 85 N HA -0.175 4.559 4.740 -0.011 0.000 0.252 85 N C -0.236 175.323 175.510 0.082 0.000 1.014 85 N CA 1.522 54.617 53.050 0.075 0.000 0.735 85 N CB -1.660 36.792 38.487 -0.058 0.000 0.924 85 N HN 0.846 nan 8.380 nan 0.000 0.540 86 N N 1.640 120.399 118.700 0.097 0.000 2.399 86 N HA 0.155 4.889 4.740 -0.011 0.000 0.259 86 N C -0.095 175.362 175.510 -0.090 0.000 1.160 86 N CA -0.236 52.703 53.050 -0.185 0.000 0.946 86 N CB 0.675 38.788 38.487 -0.624 0.000 1.156 86 N HN 0.329 nan 8.380 nan 0.000 0.489 87 D N 0.624 121.023 120.400 -0.002 0.000 2.654 87 D HA 0.140 4.773 4.640 -0.011 0.000 0.255 87 D C 0.853 177.167 176.300 0.022 0.000 1.101 87 D CA -0.804 53.242 54.000 0.077 0.000 1.116 87 D CB 0.217 41.139 40.800 0.203 0.000 1.348 87 D HN 0.108 nan 8.370 nan 0.000 0.609 88 L N 0.075 121.348 121.223 0.083 0.000 2.042 88 L HA -0.128 4.206 4.340 -0.011 0.000 0.210 88 L C 2.032 178.898 176.870 -0.007 0.000 1.076 88 L CA 2.327 57.189 54.840 0.037 0.000 0.749 88 L CB -1.012 41.104 42.059 0.095 0.000 0.893 88 L HN 0.752 nan 8.230 nan 0.000 0.432 89 E N -0.420 119.788 120.200 0.014 0.000 2.058 89 E HA -0.281 4.063 4.350 -0.011 0.000 0.194 89 E C 2.124 178.709 176.600 -0.026 0.000 0.997 89 E CA 1.727 58.123 56.400 -0.006 0.000 0.801 89 E CB -0.133 29.570 29.700 0.004 0.000 0.746 89 E HN 0.567 nan 8.360 nan 0.000 0.450 90 K N -0.045 120.343 120.400 -0.021 0.000 2.148 90 K HA -0.063 4.251 4.320 -0.011 0.000 0.204 90 K C 2.191 178.742 176.600 -0.082 0.000 1.050 90 K CA 0.805 57.066 56.287 -0.043 0.000 0.942 90 K CB -0.095 32.382 32.500 -0.037 0.000 0.724 90 K HN 0.182 nan 8.250 nan 0.000 0.446 91 A N 1.620 124.378 122.820 -0.104 0.000 1.940 91 A HA -0.158 4.155 4.320 -0.011 0.000 0.219 91 A C 2.074 179.583 177.584 -0.125 0.000 1.176 91 A CA 1.307 53.259 52.037 -0.141 0.000 0.631 91 A CB -0.545 18.345 19.000 -0.183 0.000 0.814 91 A HN 0.176 nan 8.150 nan 0.000 0.446 92 I N -1.118 119.393 120.570 -0.099 0.000 2.353 92 I HA -0.252 3.911 4.170 -0.011 0.000 0.248 92 I C 2.772 178.821 176.117 -0.113 0.000 1.119 92 I CA 1.233 62.476 61.300 -0.096 0.000 1.417 92 I CB -0.403 37.555 38.000 -0.069 0.000 1.078 92 I HN 0.441 nan 8.210 nan 0.000 0.421 93 Q N 0.690 120.429 119.800 -0.101 0.000 2.084 93 Q HA -0.167 4.167 4.340 -0.011 0.000 0.202 93 Q C 2.377 178.268 176.000 -0.182 0.000 0.978 93 Q CA 1.505 57.240 55.803 -0.113 0.000 0.844 93 Q CB 0.035 28.729 28.738 -0.074 0.000 0.898 93 Q HN 0.526 nan 8.270 nan 0.000 0.426 94 I N -0.213 120.254 120.570 -0.170 0.000 2.252 94 I HA -0.188 3.975 4.170 -0.011 0.000 0.245 94 I C 2.279 178.174 176.117 -0.369 0.000 1.102 94 I CA 1.032 62.182 61.300 -0.249 0.000 1.385 94 I CB -0.629 37.329 38.000 -0.071 0.000 1.064 94 I HN 0.291 nan 8.210 nan 0.000 0.414 95 G N 1.044 109.703 108.800 -0.234 0.000 2.459 95 G HA2 -0.249 3.705 3.960 -0.011 0.000 0.217 95 G HA3 -0.249 3.705 3.960 -0.011 0.000 0.217 95 G C 1.709 176.460 174.900 -0.248 0.000 1.183 95 G CA 0.628 45.601 45.100 -0.211 0.000 0.776 95 G HN 0.282 nan 8.290 nan 0.000 0.552 96 K N 0.079 120.347 120.400 -0.220 0.000 2.059 96 K HA -0.145 4.168 4.320 -0.011 0.000 0.212 96 K C 2.766 179.207 176.600 -0.265 0.000 1.050 96 K CA 1.470 57.637 56.287 -0.200 0.000 0.927 96 K CB -0.179 32.226 32.500 -0.158 0.000 0.714 96 K HN 0.205 nan 8.250 nan 0.000 0.447 97 R N -0.007 120.248 120.500 -0.408 0.000 2.090 97 R HA -0.042 4.292 4.340 -0.011 0.000 0.228 97 R C 2.403 178.334 176.300 -0.614 0.000 1.110 97 R CA 1.020 56.792 56.100 -0.545 0.000 0.973 97 R CB -0.266 29.547 30.300 -0.810 0.000 0.869 97 R HN 0.189 nan 8.270 nan 0.000 0.440 98 A N 0.501 122.909 122.820 -0.685 0.000 1.858 98 A HA -0.150 4.163 4.320 -0.011 0.000 0.216 98 A C 2.170 179.625 177.584 -0.216 0.000 1.190 98 A CA 1.916 53.722 52.037 -0.384 0.000 0.617 98 A CB -0.932 17.918 19.000 -0.250 0.000 0.827 98 A HN 0.230 nan 8.150 nan 0.000 0.443 99 T N 0.237 114.667 114.554 -0.207 0.000 2.833 99 T HA 0.003 4.347 4.350 -0.011 0.000 0.269 99 T C 2.031 176.654 174.700 -0.129 0.000 1.054 99 T CA 1.355 63.364 62.100 -0.152 0.000 1.135 99 T CB -0.359 68.428 68.868 -0.134 0.000 0.869 99 T HN 0.582 nan 8.240 nan 0.000 0.466 100 A N 1.615 124.347 122.820 -0.147 0.000 2.121 100 A HA -0.002 4.311 4.320 -0.011 0.000 0.218 100 A C 1.746 179.282 177.584 -0.080 0.000 1.154 100 A CA 0.901 52.873 52.037 -0.109 0.000 0.679 100 A CB -0.122 18.806 19.000 -0.120 0.000 0.795 100 A HN 0.379 nan 8.150 nan 0.000 0.458 101 N N -0.390 118.261 118.700 -0.082 0.000 2.389 101 N HA 0.212 4.945 4.740 -0.011 0.000 0.260 101 N C 0.635 176.121 175.510 -0.041 0.000 1.191 101 N CA 0.660 53.689 53.050 -0.036 0.000 0.885 101 N CB 0.523 39.021 38.487 0.018 0.000 1.162 101 N HN 0.470 nan 8.380 nan 0.000 0.512 102 G N 1.730 110.492 108.800 -0.063 0.000 2.366 102 G HA2 -0.285 3.668 3.960 -0.011 0.000 0.299 102 G HA3 -0.285 3.668 3.960 -0.011 0.000 0.299 102 G C -0.073 174.773 174.900 -0.090 0.000 1.020 102 G CA 0.409 45.466 45.100 -0.071 0.000 1.026 102 G HN 0.289 nan 8.290 nan 0.000 0.512 103 M N -0.228 119.303 119.600 -0.115 0.000 2.327 103 M HA 0.377 4.850 4.480 -0.011 0.000 0.298 103 M C 0.303 176.451 176.300 -0.253 0.000 1.065 103 M CA -0.983 54.224 55.300 -0.156 0.000 0.916 103 M CB 2.037 34.597 32.600 -0.068 0.000 1.630 103 M HN -0.069 nan 8.290 nan 0.000 0.442 104 K N 1.615 121.718 120.400 -0.495 0.000 2.230 104 K HA 0.465 4.779 4.320 -0.011 0.000 0.253 104 K C -0.862 175.463 176.600 -0.459 0.000 1.008 104 K CA -0.457 55.444 56.287 -0.643 0.000 0.910 104 K CB 0.940 32.693 32.500 -1.246 0.000 0.994 104 K HN 0.501 nan 8.250 nan 0.000 0.495 105 L N 1.257 122.364 121.223 -0.194 0.000 2.342 105 L HA 0.424 4.757 4.340 -0.011 0.000 0.271 105 L C -1.089 175.917 176.870 0.226 0.000 1.008 105 L CA -0.479 54.385 54.840 0.040 0.000 0.818 105 L CB 1.401 43.440 42.059 -0.034 0.000 1.296 105 L HN 0.462 nan 8.230 nan 0.000 0.427 106 L N 4.728 126.089 121.223 0.229 0.000 2.318 106 L HA 0.682 5.015 4.340 -0.011 0.000 0.277 106 L C -0.522 176.302 176.870 -0.078 0.000 1.008 106 L CA -0.619 54.275 54.840 0.090 0.000 0.846 106 L CB 1.348 43.337 42.059 -0.116 0.000 1.220 106 L HN 0.859 nan 8.230 nan 0.000 0.423 107 A N 3.396 126.146 122.820 -0.117 0.000 2.302 107 A HA 0.241 4.555 4.320 -0.011 0.000 0.295 107 A C -0.424 176.942 177.584 -0.363 0.000 1.235 107 A CA -0.423 51.428 52.037 -0.311 0.000 0.876 107 A CB 0.210 18.994 19.000 -0.361 0.000 1.133 107 A HN 0.685 nan 8.150 nan 0.000 0.533 108 D N 3.091 123.259 120.400 -0.386 0.000 2.467 108 D HA 0.369 5.002 4.640 -0.011 0.000 0.220 108 D C -1.186 174.944 176.300 -0.284 0.000 1.103 108 D CA -0.232 53.626 54.000 -0.237 0.000 0.886 108 D CB -0.098 40.636 40.800 -0.110 0.000 1.025 108 D HN 0.251 nan 8.370 nan 0.000 0.514 109 F N 2.817 122.680 119.950 -0.144 0.000 2.413 109 F HA 0.198 4.718 4.527 -0.012 0.000 0.359 109 F C 1.921 177.557 175.800 -0.273 0.000 1.122 109 F CA -0.344 57.443 58.000 -0.354 0.000 1.160 109 F CB 0.907 39.395 39.000 -0.854 0.000 1.146 109 F HN 0.477 nan 8.300 nan 0.000 0.514 110 H N 2.989 122.025 119.070 -0.057 0.000 2.535 110 H HA -0.069 4.481 4.556 -0.011 0.000 0.273 110 H C 0.059 175.543 175.328 0.261 0.000 0.983 110 H CA 0.315 56.447 56.048 0.140 0.000 1.238 110 H CB 0.122 30.064 29.762 0.300 0.000 1.412 110 H HN 0.583 nan 8.280 nan 0.000 0.562 111 Y N 0.906 121.469 120.300 0.438 0.000 3.037 111 Y HA -0.249 4.294 4.550 -0.012 0.000 0.204 111 Y C 0.340 176.332 175.900 0.154 0.000 1.275 111 Y CA 0.740 59.003 58.100 0.271 0.000 1.066 111 Y CB -1.907 36.761 38.460 0.346 0.000 1.305 111 Y HN 0.081 nan 8.280 nan 0.000 0.499 112 S N -1.436 114.420 115.700 0.260 0.000 2.611 112 S HA 0.492 4.955 4.470 -0.011 0.000 0.268 112 S C 0.243 174.917 174.600 0.123 0.000 1.156 112 S CA -0.541 57.800 58.200 0.234 0.000 0.817 112 S CB 1.293 64.733 63.200 0.400 0.000 1.122 112 S HN 0.084 nan 8.310 nan 0.000 0.466 113 D N 0.335 120.687 120.400 -0.081 0.000 2.348 113 D HA 0.312 4.945 4.640 -0.011 0.000 0.211 113 D C -0.136 175.849 176.300 -0.525 0.000 0.998 113 D CA 0.880 54.637 54.000 -0.406 0.000 0.873 113 D CB 0.139 40.434 40.800 -0.842 0.000 0.925 113 D HN 0.260 nan 8.370 nan 0.000 0.524 114 F N -1.112 118.438 119.950 -0.667 0.000 2.950 114 F HA 0.313 4.834 4.527 -0.010 0.000 0.327 114 F C -1.216 174.327 175.800 -0.428 0.000 1.197 114 F CA -2.150 55.135 58.000 -1.192 0.000 0.954 114 F CB 0.161 38.865 39.000 -0.493 0.000 1.442 114 F HN -0.216 nan 8.300 nan 0.000 0.509 115 W N 2.340 123.310 121.300 -0.551 0.000 2.601 115 W HA 0.296 4.949 4.660 -0.012 0.000 0.333 115 W C -0.056 176.688 176.519 0.374 0.000 1.080 115 W CA 0.594 58.047 57.345 0.180 0.000 1.212 115 W CB -0.491 28.947 29.460 -0.037 0.000 1.127 115 W HN 0.546 nan 8.180 nan 0.000 0.558 116 A N 4.103 127.401 122.820 0.796 0.000 2.291 116 A HA 0.628 4.942 4.320 -0.011 0.000 0.311 116 A C -0.596 177.102 177.584 0.190 0.000 1.224 116 A CA -0.581 51.690 52.037 0.390 0.000 0.821 116 A CB 0.581 19.746 19.000 0.275 0.000 1.172 116 A HN 0.590 nan 8.150 nan 0.000 0.494 117 D N 1.880 122.359 120.400 0.133 0.000 3.009 117 D HA 0.486 5.120 4.640 -0.011 0.000 0.318 117 D C -2.586 173.723 176.300 0.016 0.000 1.273 117 D CA -1.096 52.926 54.000 0.036 0.000 1.001 117 D CB -0.096 40.719 40.800 0.024 0.000 1.411 117 D HN 0.052 nan 8.370 nan 0.000 0.577 118 P HA 0.078 nan 4.420 nan 0.000 0.220 118 P C 0.703 178.014 177.300 0.017 0.000 1.148 118 P CA 2.308 65.418 63.100 0.017 0.000 0.803 118 P CB 0.101 31.804 31.700 0.006 0.000 0.782 119 A N -1.981 120.843 122.820 0.006 0.000 2.288 119 A HA 0.161 4.475 4.320 -0.011 0.000 0.216 119 A C 0.672 178.276 177.584 0.034 0.000 1.199 119 A CA 0.367 52.410 52.037 0.010 0.000 0.891 119 A CB 0.039 19.032 19.000 -0.011 0.000 0.923 119 A HN 0.069 nan 8.150 nan 0.000 0.500 120 K N 0.972 121.409 120.400 0.062 0.000 2.502 120 K HA 0.460 4.774 4.320 -0.011 0.000 0.254 120 K C -1.244 175.429 176.600 0.122 0.000 0.947 120 K CA -0.363 55.982 56.287 0.097 0.000 0.834 120 K CB 1.400 33.994 32.500 0.156 0.000 1.112 120 K HN 0.010 nan 8.250 nan 0.000 0.427 121 Q N 2.429 122.287 119.800 0.097 0.000 3.007 121 Q HA 0.118 4.451 4.340 -0.011 0.000 0.321 121 Q C -1.065 174.999 176.000 0.107 0.000 0.784 121 Q CA -0.297 55.575 55.803 0.114 0.000 0.990 121 Q CB 1.275 30.049 28.738 0.060 0.000 1.493 121 Q HN 0.444 nan 8.270 nan 0.000 0.382 122 K N 0.614 121.081 120.400 0.112 0.000 2.270 122 K HA 0.498 4.811 4.320 -0.011 0.000 0.276 122 K C 0.029 176.735 176.600 0.176 0.000 1.023 122 K CA -0.003 56.314 56.287 0.050 0.000 0.955 122 K CB 0.813 33.189 32.500 -0.206 0.000 0.975 122 K HN 0.320 nan 8.250 nan 0.000 0.471 123 A N 5.350 128.262 122.820 0.153 0.000 2.425 123 A HA 0.280 4.594 4.320 -0.011 0.000 0.242 123 A C -2.279 175.413 177.584 0.180 0.000 1.077 123 A CA -1.165 50.994 52.037 0.204 0.000 0.781 123 A CB -0.191 18.947 19.000 0.229 0.000 1.020 123 A HN 0.585 nan 8.150 nan 0.000 0.494 124 P HA 0.103 nan 4.420 nan 0.000 0.269 124 P C 0.370 177.611 177.300 -0.098 0.000 1.215 124 P CA -0.128 62.808 63.100 -0.273 0.000 0.780 124 P CB 0.531 31.631 31.700 -1.000 0.000 0.898 125 K N 2.066 122.453 120.400 -0.023 0.000 2.113 125 K HA -0.203 4.111 4.320 -0.011 0.000 0.208 125 K C 1.833 178.446 176.600 0.022 0.000 1.047 125 K CA 1.963 58.285 56.287 0.060 0.000 0.928 125 K CB -0.587 31.940 32.500 0.045 0.000 0.716 125 K HN 0.460 nan 8.250 nan 0.000 0.446 126 A N 0.354 123.127 122.820 -0.079 0.000 2.070 126 A HA -0.134 4.179 4.320 -0.011 0.000 0.220 126 A C 1.060 178.818 177.584 0.290 0.000 1.159 126 A CA 0.944 53.005 52.037 0.040 0.000 0.656 126 A CB -0.427 18.564 19.000 -0.015 0.000 0.800 126 A HN 0.399 nan 8.150 nan 0.000 0.453 127 W N -1.314 119.998 121.300 0.020 0.000 3.177 127 W HA 0.493 5.146 4.660 -0.011 0.000 0.309 127 W C 2.138 178.676 176.519 0.032 0.000 1.224 127 W CA -0.813 56.541 57.345 0.015 0.000 1.718 127 W CB -1.177 28.288 29.460 0.007 0.000 1.078 127 W HN 0.379 nan 8.180 nan 0.000 0.618 128 A N 2.463 125.423 122.820 0.233 0.000 1.935 128 A HA -0.280 4.033 4.320 -0.011 0.000 0.224 128 A C 1.217 178.879 177.584 0.129 0.000 1.324 128 A CA 2.412 54.543 52.037 0.157 0.000 0.686 128 A CB -1.239 17.831 19.000 0.117 0.000 0.837 128 A HN 0.475 nan 8.150 nan 0.000 0.481 129 N N -1.012 117.757 118.700 0.116 0.000 2.813 129 N HA 0.495 5.229 4.740 -0.011 0.000 0.282 129 N C -1.192 174.363 175.510 0.075 0.000 1.748 129 N CA -0.214 52.887 53.050 0.085 0.000 0.860 129 N CB 0.640 39.165 38.487 0.063 0.000 1.204 129 N HN 0.371 nan 8.380 nan 0.000 0.490 130 L N 1.317 122.588 121.223 0.080 0.000 2.342 130 L HA 0.382 4.716 4.340 -0.011 0.000 0.271 130 L C 0.370 177.256 176.870 0.028 0.000 1.008 130 L CA -1.176 53.686 54.840 0.036 0.000 0.818 130 L CB 1.700 43.760 42.059 0.000 0.000 1.296 130 L HN 0.391 nan 8.230 nan 0.000 0.427 131 N N 0.899 119.606 118.700 0.012 0.000 2.453 131 N HA -0.079 4.654 4.740 -0.011 0.000 0.253 131 N C 0.804 176.331 175.510 0.028 0.000 1.252 131 N CA -0.282 52.792 53.050 0.039 0.000 0.917 131 N CB 1.097 39.602 38.487 0.030 0.000 1.117 131 N HN 0.576 nan 8.380 nan 0.000 0.442 132 F N 1.079 120.999 119.950 -0.049 0.000 2.087 132 F HA -0.240 4.280 4.527 -0.011 0.000 0.299 132 F C 2.119 177.859 175.800 -0.099 0.000 1.100 132 F CA 1.848 59.804 58.000 -0.073 0.000 1.226 132 F CB -0.111 38.852 39.000 -0.061 0.000 0.983 132 F HN 0.505 nan 8.300 nan 0.000 0.479 133 E N 0.429 120.551 120.200 -0.130 0.000 2.070 133 E HA -0.237 4.107 4.350 -0.011 0.000 0.197 133 E C 1.909 178.333 176.600 -0.292 0.000 1.004 133 E CA 1.889 58.157 56.400 -0.219 0.000 0.805 133 E CB -0.693 28.971 29.700 -0.060 0.000 0.744 133 E HN 0.532 nan 8.360 nan 0.000 0.451 134 D N 0.102 120.369 120.400 -0.222 0.000 2.183 134 D HA -0.097 4.537 4.640 -0.011 0.000 0.203 134 D C 1.870 177.953 176.300 -0.362 0.000 0.969 134 D CA 0.936 54.801 54.000 -0.224 0.000 0.842 134 D CB -0.070 40.648 40.800 -0.136 0.000 0.957 134 D HN 0.100 nan 8.370 nan 0.000 0.484 135 K N 1.034 121.173 120.400 -0.436 0.000 2.025 135 K HA -0.165 4.149 4.320 -0.011 0.000 0.207 135 K C 1.985 178.112 176.600 -0.788 0.000 1.049 135 K CA 0.995 56.897 56.287 -0.641 0.000 0.933 135 K CB 0.072 32.317 32.500 -0.425 0.000 0.714 135 K HN -0.089 nan 8.250 nan 0.000 0.438 136 K N 0.266 120.206 120.400 -0.767 0.000 2.032 136 K HA -0.174 4.139 4.320 -0.011 0.000 0.209 136 K C 2.082 178.419 176.600 -0.439 0.000 1.048 136 K CA 2.041 57.922 56.287 -0.678 0.000 0.927 136 K CB -0.391 31.646 32.500 -0.771 0.000 0.712 136 K HN 0.254 nan 8.250 nan 0.000 0.441 137 T N -0.564 113.772 114.554 -0.362 0.000 2.951 137 T HA 0.019 4.363 4.350 -0.011 0.000 0.268 137 T C 1.737 176.339 174.700 -0.163 0.000 1.073 137 T CA 1.173 63.161 62.100 -0.187 0.000 1.134 137 T CB -0.102 68.673 68.868 -0.155 0.000 0.884 137 T HN 0.339 nan 8.240 nan 0.000 0.479 138 A N 1.283 123.862 122.820 -0.401 0.000 1.873 138 A HA 0.153 4.467 4.320 -0.011 0.000 0.215 138 A C 2.326 179.663 177.584 -0.412 0.000 1.186 138 A CA 1.446 53.205 52.037 -0.464 0.000 0.616 138 A CB -1.021 17.402 19.000 -0.962 0.000 0.823 138 A HN 0.587 nan 8.150 nan 0.000 0.442 139 L N -1.497 119.278 121.223 -0.747 0.000 2.012 139 L HA -0.221 4.113 4.340 -0.011 0.000 0.210 139 L C 2.536 179.367 176.870 -0.066 0.000 1.073 139 L CA 2.449 57.055 54.840 -0.390 0.000 0.748 139 L CB -0.436 41.283 42.059 -0.567 0.000 0.891 139 L HN 0.606 nan 8.230 nan 0.000 0.431 140 Y N 0.057 120.238 120.300 -0.199 0.000 2.181 140 Y HA -0.312 4.232 4.550 -0.011 0.000 0.288 140 Y C 2.607 178.478 175.900 -0.048 0.000 1.146 140 Y CA 1.967 59.999 58.100 -0.113 0.000 1.164 140 Y CB -0.296 38.089 38.460 -0.125 0.000 0.982 140 Y HN 0.297 nan 8.280 nan 0.000 0.515 141 Q N -0.320 119.381 119.800 -0.165 0.000 2.050 141 Q HA -0.229 4.105 4.340 -0.011 0.000 0.202 141 Q C 2.122 178.061 176.000 -0.101 0.000 0.980 141 Q CA 2.210 57.902 55.803 -0.185 0.000 0.840 141 Q CB -1.036 27.717 28.738 0.026 0.000 0.898 141 Q HN 0.710 nan 8.270 nan 0.000 0.424 142 Y N 0.414 120.685 120.300 -0.049 0.000 2.097 142 Y HA -0.230 4.314 4.550 -0.011 0.000 0.282 142 Y C 2.100 177.945 175.900 -0.092 0.000 1.152 142 Y CA 2.302 60.431 58.100 0.048 0.000 1.136 142 Y CB -0.740 37.901 38.460 0.301 0.000 0.975 142 Y HN 0.155 nan 8.280 nan 0.000 0.498 143 T N 0.402 114.760 114.554 -0.326 0.000 2.684 143 T HA -0.234 4.109 4.350 -0.011 0.000 0.267 143 T C 1.803 176.255 174.700 -0.413 0.000 1.036 143 T CA 1.914 63.647 62.100 -0.611 0.000 1.148 143 T CB -0.353 68.281 68.868 -0.390 0.000 0.863 143 T HN 0.114 nan 8.240 nan 0.000 0.436 144 K N 1.122 121.275 120.400 -0.411 0.000 2.009 144 K HA -0.125 4.189 4.320 -0.011 0.000 0.210 144 K C 2.469 178.942 176.600 -0.212 0.000 1.049 144 K CA 1.447 57.523 56.287 -0.351 0.000 0.929 144 K CB -0.386 31.775 32.500 -0.565 0.000 0.714 144 K HN 0.151 nan 8.250 nan 0.000 0.440 145 Q N 0.091 119.776 119.800 -0.192 0.000 2.079 145 Q HA -0.046 4.287 4.340 -0.011 0.000 0.200 145 Q C 2.349 178.285 176.000 -0.107 0.000 0.974 145 Q CA 1.694 57.432 55.803 -0.108 0.000 0.840 145 Q CB -0.434 28.276 28.738 -0.047 0.000 0.898 145 Q HN 0.307 nan 8.270 nan 0.000 0.430 146 S N 0.984 116.570 115.700 -0.191 0.000 2.370 146 S HA -0.115 4.349 4.470 -0.011 0.000 0.226 146 S C 1.901 176.494 174.600 -0.013 0.000 1.033 146 S CA 0.800 58.928 58.200 -0.120 0.000 1.011 146 S CB -0.139 62.952 63.200 -0.182 0.000 0.852 146 S HN 0.167 nan 8.310 nan 0.000 0.457 147 L N 1.692 122.913 121.223 -0.004 0.000 2.046 147 L HA 0.020 4.353 4.340 -0.011 0.000 0.208 147 L C 2.298 179.162 176.870 -0.011 0.000 1.077 147 L CA 1.669 56.523 54.840 0.024 0.000 0.747 147 L CB -1.127 40.946 42.059 0.024 0.000 0.896 147 L HN 0.245 nan 8.230 nan 0.000 0.432 148 K N -0.528 119.852 120.400 -0.033 0.000 2.063 148 K HA -0.174 4.140 4.320 -0.011 0.000 0.208 148 K C 2.067 178.652 176.600 -0.025 0.000 1.048 148 K CA 1.453 57.723 56.287 -0.029 0.000 0.928 148 K CB -0.060 32.419 32.500 -0.035 0.000 0.713 148 K HN 0.267 nan 8.250 nan 0.000 0.442 149 A N 0.817 123.621 122.820 -0.028 0.000 1.877 149 A HA -0.179 4.135 4.320 -0.011 0.000 0.216 149 A C 2.138 179.704 177.584 -0.030 0.000 1.186 149 A CA 1.812 53.834 52.037 -0.026 0.000 0.620 149 A CB -0.491 18.495 19.000 -0.023 0.000 0.822 149 A HN 0.344 nan 8.150 nan 0.000 0.443 150 M N -0.748 118.834 119.600 -0.031 0.000 2.086 150 M HA -0.164 4.310 4.480 -0.011 0.000 0.261 150 M C 2.168 178.445 176.300 -0.039 0.000 1.067 150 M CA 1.460 56.735 55.300 -0.041 0.000 1.116 150 M CB -0.331 32.245 32.600 -0.040 0.000 1.348 150 M HN 0.198 nan 8.290 nan 0.000 0.407 151 K N 0.483 120.867 120.400 -0.028 0.000 2.044 151 K HA -0.129 4.185 4.320 -0.011 0.000 0.210 151 K C 2.078 178.661 176.600 -0.029 0.000 1.049 151 K CA 1.796 58.068 56.287 -0.025 0.000 0.927 151 K CB -0.747 31.743 32.500 -0.016 0.000 0.713 151 K HN 0.363 nan 8.250 nan 0.000 0.443 152 A N 1.336 124.140 122.820 -0.027 0.000 1.940 152 A HA -0.124 4.189 4.320 -0.011 0.000 0.219 152 A C 2.228 179.793 177.584 -0.033 0.000 1.176 152 A CA 2.063 54.084 52.037 -0.027 0.000 0.631 152 A CB -0.527 18.458 19.000 -0.024 0.000 0.814 152 A HN 0.334 nan 8.150 nan 0.000 0.446 153 A N -1.657 121.139 122.820 -0.040 0.000 2.239 153 A HA 0.383 4.696 4.320 -0.011 0.000 0.209 153 A C 1.834 179.385 177.584 -0.055 0.000 1.171 153 A CA 1.229 53.237 52.037 -0.049 0.000 0.768 153 A CB -1.201 17.765 19.000 -0.057 0.000 0.790 153 A HN 1.952 nan 8.150 nan 0.000 0.478 154 G N -0.791 107.980 108.800 -0.048 0.000 2.155 154 G HA2 -0.254 3.700 3.960 -0.011 0.000 0.257 154 G HA3 -0.254 3.700 3.960 -0.011 0.000 0.257 154 G C 0.154 175.016 174.900 -0.063 0.000 0.983 154 G CA 0.313 45.382 45.100 -0.051 0.000 0.676 154 G HN 0.529 nan 8.290 nan 0.000 0.528 155 I N 0.949 121.478 120.570 -0.068 0.000 2.648 155 I HA 0.144 4.307 4.170 -0.011 0.000 0.284 155 I C 0.476 176.550 176.117 -0.072 0.000 1.153 155 I CA -0.150 61.100 61.300 -0.082 0.000 1.426 155 I CB 0.714 38.662 38.000 -0.087 0.000 1.381 155 I HN 0.066 nan 8.210 nan 0.000 0.571 156 D N 8.085 128.433 120.400 -0.087 0.000 2.453 156 D HA 0.254 4.887 4.640 -0.011 0.000 0.223 156 D C -0.212 176.037 176.300 -0.085 0.000 1.183 156 D CA -0.262 53.688 54.000 -0.084 0.000 0.933 156 D CB 0.119 40.855 40.800 -0.106 0.000 1.038 156 D HN 0.243 nan 8.370 nan 0.000 0.513 157 I N 2.858 123.401 120.570 -0.045 0.000 2.379 157 I HA 0.265 4.428 4.170 -0.011 0.000 0.290 157 I C 1.635 177.764 176.117 0.020 0.000 1.063 157 I CA -0.320 60.974 61.300 -0.010 0.000 1.351 157 I CB 1.664 39.672 38.000 0.013 0.000 1.410 157 I HN 0.475 nan 8.210 nan 0.000 0.505 158 G N 6.326 115.164 108.800 0.063 0.000 2.709 158 G HA2 0.251 4.204 3.960 -0.011 0.000 0.208 158 G HA3 0.251 4.204 3.960 -0.011 0.000 0.208 158 G C 0.271 175.319 174.900 0.247 0.000 1.129 158 G CA 0.052 45.246 45.100 0.156 0.000 0.793 158 G HN 0.506 nan 8.290 nan 0.000 0.524 159 M N 0.266 120.015 119.600 0.248 0.000 2.520 159 M HA 0.569 5.043 4.480 -0.011 0.000 0.280 159 M C -2.192 174.172 176.300 0.105 0.000 1.232 159 M CA -0.550 54.850 55.300 0.166 0.000 0.892 159 M CB 2.715 35.399 32.600 0.141 0.000 1.728 159 M HN -0.182 nan 8.290 nan 0.000 0.475 160 V N 2.406 122.377 119.914 0.095 0.000 2.638 160 V HA 0.416 4.530 4.120 -0.011 0.000 0.306 160 V C -1.018 175.140 176.094 0.107 0.000 1.052 160 V CA -0.612 61.757 62.300 0.115 0.000 0.885 160 V CB 2.011 33.958 31.823 0.207 0.000 0.999 160 V HN 0.834 nan 8.190 nan 0.000 0.424 161 Q N 2.527 122.377 119.800 0.083 0.000 2.340 161 Q HA 0.502 4.835 4.340 -0.011 0.000 0.259 161 Q C -1.080 175.052 176.000 0.220 0.000 0.964 161 Q CA -0.431 55.411 55.803 0.065 0.000 0.900 161 Q CB 1.834 30.542 28.738 -0.050 0.000 1.228 161 Q HN 0.652 nan 8.270 nan 0.000 0.449 162 V N 4.232 124.302 119.914 0.259 0.000 2.222 162 V HA 0.524 4.637 4.120 -0.011 0.000 0.253 162 V C 0.454 176.851 176.094 0.505 0.000 1.210 162 V CA 0.439 63.036 62.300 0.496 0.000 1.079 162 V CB -0.276 31.810 31.823 0.438 0.000 1.265 162 V HN 0.960 nan 8.190 nan 0.000 0.494 163 G N 3.835 112.916 108.800 0.468 0.000 2.587 163 G HA2 -0.097 3.856 3.960 -0.011 0.000 0.686 163 G HA3 -0.097 3.856 3.960 -0.011 0.000 0.686 163 G C -0.972 173.966 174.900 0.062 0.000 1.236 163 G CA -0.558 44.749 45.100 0.345 0.000 0.820 163 G HN 0.796 nan 8.290 nan 0.000 0.645 164 N N 0.353 119.006 118.700 -0.078 0.000 2.461 164 N HA 0.504 5.237 4.740 -0.011 0.000 0.284 164 N C 0.293 175.600 175.510 -0.337 0.000 1.049 164 N CA -0.047 52.867 53.050 -0.227 0.000 0.889 164 N CB 0.939 39.067 38.487 -0.598 0.000 1.365 164 N HN 0.813 nan 8.380 nan 0.000 0.499 165 E N 1.027 120.826 120.200 -0.668 0.000 2.228 165 E HA -0.197 4.147 4.350 -0.011 0.000 0.213 165 E C -0.684 175.784 176.600 -0.220 0.000 1.282 165 E CA 0.944 56.999 56.400 -0.576 0.000 0.707 165 E CB -1.666 27.786 29.700 -0.412 0.000 1.150 165 E HN 0.729 nan 8.360 nan 0.000 0.362 166 T N -2.123 112.303 114.554 -0.213 0.000 4.099 166 T HA 0.181 4.525 4.350 -0.011 0.000 0.223 166 T C 0.798 175.678 174.700 0.300 0.000 0.968 166 T CA -0.415 61.701 62.100 0.026 0.000 0.966 166 T CB 0.095 69.034 68.868 0.117 0.000 1.328 166 T HN 0.058 nan 8.240 nan 0.000 0.783 167 N N 1.908 120.786 118.700 0.298 0.000 2.244 167 N HA 0.083 4.817 4.740 -0.011 0.000 0.183 167 N C 1.667 177.435 175.510 0.431 0.000 1.016 167 N CA 1.272 54.600 53.050 0.464 0.000 0.866 167 N CB -0.080 38.586 38.487 0.299 0.000 0.980 167 N HN 0.746 nan 8.380 nan 0.000 0.430 168 G N -2.136 106.779 108.800 0.192 0.000 4.385 168 G HA2 0.533 4.486 3.960 -0.011 0.000 0.283 168 G HA3 0.533 4.486 3.960 -0.011 0.000 0.283 168 G C 0.055 174.901 174.900 -0.089 0.000 1.020 168 G CA 0.220 45.381 45.100 0.102 0.000 0.790 168 G HN 0.473 nan 8.290 nan 0.000 0.420 169 G N -0.554 108.154 108.800 -0.153 0.000 2.356 169 G HA2 0.582 4.535 3.960 -0.011 0.000 0.294 169 G HA3 0.582 4.535 3.960 -0.011 0.000 0.294 169 G C -2.590 172.218 174.900 -0.154 0.000 1.423 169 G CA -0.638 44.351 45.100 -0.185 0.000 0.806 169 G HN 0.963 nan 8.290 nan 0.000 0.527 170 L N -0.358 120.782 121.223 -0.139 0.000 2.751 170 L HA 0.687 5.021 4.340 -0.011 0.000 0.261 170 L C 0.554 177.432 176.870 0.013 0.000 0.927 170 L CA 1.039 55.835 54.840 -0.074 0.000 0.968 170 L CB 1.296 43.192 42.059 -0.270 0.000 1.432 170 L HN 2.789 nan 8.230 nan 0.000 0.439 171 A N 3.677 126.584 122.820 0.146 0.000 2.745 171 A HA 0.239 4.552 4.320 -0.011 0.000 0.296 171 A C 1.750 179.445 177.584 0.185 0.000 1.500 171 A CA 1.773 53.953 52.037 0.238 0.000 0.766 171 A CB -2.190 17.015 19.000 0.341 0.000 1.030 171 A HN 2.755 nan 8.150 nan 0.000 0.489 172 G N -2.399 106.471 108.800 0.116 0.000 2.179 172 G HA2 -0.163 3.791 3.960 -0.011 0.000 0.260 172 G HA3 -0.163 3.791 3.960 -0.011 0.000 0.260 172 G C -0.078 174.850 174.900 0.047 0.000 0.977 172 G CA 1.103 46.254 45.100 0.085 0.000 0.641 172 G HN 1.289 nan 8.290 nan 0.000 0.533 173 E N -0.104 120.107 120.200 0.018 0.000 2.204 173 E HA 0.694 5.038 4.350 -0.011 0.000 0.276 173 E C 1.223 177.750 176.600 -0.121 0.000 0.974 173 E CA 0.241 56.617 56.400 -0.040 0.000 0.815 173 E CB 1.345 31.030 29.700 -0.025 0.000 1.119 173 E HN 0.359 nan 8.360 nan 0.000 0.393 174 T N -1.375 113.099 114.554 -0.133 0.000 3.016 174 T HA 0.147 4.490 4.350 -0.011 0.000 0.271 174 T C 0.163 174.754 174.700 -0.180 0.000 0.968 174 T CA -0.431 61.573 62.100 -0.159 0.000 0.891 174 T CB 0.046 68.872 68.868 -0.069 0.000 1.149 174 T HN 0.290 nan 8.240 nan 0.000 0.524 175 D N 0.240 120.544 120.400 -0.160 0.000 2.317 175 D HA 0.217 4.850 4.640 -0.011 0.000 0.252 175 D C 0.270 176.480 176.300 -0.150 0.000 1.174 175 D CA -0.669 53.275 54.000 -0.093 0.000 0.866 175 D CB 0.540 41.272 40.800 -0.114 0.000 1.127 175 D HN 0.254 nan 8.370 nan 0.000 0.467 176 W N 3.233 124.498 121.300 -0.058 0.000 2.364 176 W HA -0.105 4.549 4.660 -0.010 0.000 0.281 176 W C 2.289 178.591 176.519 -0.363 0.000 1.219 176 W CA 0.987 58.259 57.345 -0.122 0.000 1.220 176 W CB -0.217 29.228 29.460 -0.025 0.000 1.127 176 W HN 0.648 nan 8.180 nan 0.000 0.556 177 A N 0.354 123.063 122.820 -0.185 0.000 1.898 177 A HA -0.189 4.124 4.320 -0.011 0.000 0.216 177 A C 1.948 179.408 177.584 -0.205 0.000 1.181 177 A CA 1.647 53.500 52.037 -0.308 0.000 0.620 177 A CB -0.513 18.439 19.000 -0.080 0.000 0.819 177 A HN 0.283 nan 8.150 nan 0.000 0.442 178 K N -1.010 119.228 120.400 -0.271 0.000 2.103 178 K HA 0.023 4.337 4.320 -0.011 0.000 0.204 178 K C 2.043 178.571 176.600 -0.120 0.000 1.052 178 K CA 1.358 57.425 56.287 -0.366 0.000 0.945 178 K CB -0.254 31.785 32.500 -0.768 0.000 0.722 178 K HN 0.469 nan 8.250 nan 0.000 0.443 179 M N 0.636 120.080 119.600 -0.261 0.000 2.117 179 M HA -0.165 4.309 4.480 -0.011 0.000 0.262 179 M C 2.233 178.273 176.300 -0.433 0.000 1.065 179 M CA 1.499 56.515 55.300 -0.473 0.000 1.114 179 M CB -0.163 32.026 32.600 -0.684 0.000 1.361 179 M HN 0.007 nan 8.290 nan 0.000 0.408 180 S N 0.058 115.719 115.700 -0.065 0.000 2.370 180 S HA -0.199 4.264 4.470 -0.011 0.000 0.226 180 S C 1.835 176.539 174.600 0.174 0.000 1.033 180 S CA 1.244 59.575 58.200 0.219 0.000 1.011 180 S CB -0.375 62.925 63.200 0.166 0.000 0.852 180 S HN 0.510 nan 8.310 nan 0.000 0.457 181 Q N 0.329 120.198 119.800 0.114 0.000 2.170 181 Q HA -0.006 4.328 4.340 -0.011 0.000 0.203 181 Q C 2.137 178.178 176.000 0.068 0.000 0.976 181 Q CA 0.942 56.834 55.803 0.148 0.000 0.858 181 Q CB -0.290 28.602 28.738 0.257 0.000 0.907 181 Q HN 0.500 nan 8.270 nan 0.000 0.433 182 L N -0.814 120.399 121.223 -0.016 0.000 2.072 182 L HA -0.134 4.200 4.340 -0.011 0.000 0.205 182 L C 2.066 178.879 176.870 -0.096 0.000 1.079 182 L CA 0.708 55.450 54.840 -0.162 0.000 0.752 182 L CB -0.383 41.512 42.059 -0.273 0.000 0.906 182 L HN 0.173 nan 8.230 nan 0.000 0.436 183 F N 0.723 120.674 119.950 0.002 0.000 2.095 183 F HA -0.234 4.288 4.527 -0.009 0.000 0.298 183 F C 2.544 178.379 175.800 0.058 0.000 1.104 183 F CA 1.186 59.205 58.000 0.033 0.000 1.232 183 F CB -0.955 38.080 39.000 0.059 0.000 0.987 183 F HN 0.150 nan 8.300 nan 0.000 0.475 184 N N 0.118 118.979 118.700 0.267 0.000 2.166 184 N HA -0.125 4.609 4.740 -0.011 0.000 0.186 184 N C 2.028 177.614 175.510 0.128 0.000 1.019 184 N CA 1.273 54.437 53.050 0.190 0.000 0.856 184 N CB -0.581 38.006 38.487 0.168 0.000 0.993 184 N HN 0.265 nan 8.380 nan 0.000 0.426 185 A N 0.643 123.504 122.820 0.068 0.000 1.877 185 A HA -0.034 4.280 4.320 -0.011 0.000 0.216 185 A C 2.385 180.053 177.584 0.138 0.000 1.186 185 A CA 2.007 54.075 52.037 0.051 0.000 0.620 185 A CB -1.229 17.736 19.000 -0.059 0.000 0.822 185 A HN 0.355 nan 8.150 nan 0.000 0.443 186 G N -0.948 107.894 108.800 0.070 0.000 2.421 186 G HA2 -0.216 3.737 3.960 -0.011 0.000 0.216 186 G HA3 -0.216 3.737 3.960 -0.011 0.000 0.216 186 G C 1.957 176.957 174.900 0.166 0.000 1.171 186 G CA 1.581 46.743 45.100 0.102 0.000 0.775 186 G HN 0.593 nan 8.290 nan 0.000 0.543 187 S N 0.188 116.003 115.700 0.192 0.000 2.359 187 S HA -0.245 4.218 4.470 -0.011 0.000 0.224 187 S C 2.415 177.116 174.600 0.168 0.000 1.035 187 S CA 2.209 60.521 58.200 0.186 0.000 1.018 187 S CB -0.398 62.921 63.200 0.199 0.000 0.876 187 S HN 0.458 nan 8.310 nan 0.000 0.448 188 Q N 1.295 121.202 119.800 0.179 0.000 2.077 188 Q HA -0.065 4.268 4.340 -0.011 0.000 0.206 188 Q C 2.051 178.201 176.000 0.249 0.000 0.989 188 Q CA 2.392 58.309 55.803 0.191 0.000 0.853 188 Q CB -0.994 27.842 28.738 0.163 0.000 0.907 188 Q HN 0.599 nan 8.270 nan 0.000 0.418 189 A N -0.516 122.465 122.820 0.269 0.000 1.933 189 A HA -0.117 4.196 4.320 -0.011 0.000 0.218 189 A C 2.276 179.891 177.584 0.051 0.000 1.175 189 A CA 1.630 53.712 52.037 0.075 0.000 0.628 189 A CB -0.773 18.108 19.000 -0.198 0.000 0.814 189 A HN 0.297 nan 8.150 nan 0.000 0.444 190 V N -0.294 119.671 119.914 0.086 0.000 2.270 190 V HA -0.246 3.868 4.120 -0.011 0.000 0.245 190 V C 2.622 178.768 176.094 0.086 0.000 1.043 190 V CA 2.286 64.640 62.300 0.090 0.000 1.014 190 V CB -0.847 31.050 31.823 0.124 0.000 0.645 190 V HN 0.454 nan 8.190 nan 0.000 0.447 191 R N 0.341 120.901 120.500 0.100 0.000 2.117 191 R HA -0.165 4.168 4.340 -0.011 0.000 0.243 191 R C 2.212 178.558 176.300 0.076 0.000 1.143 191 R CA 1.630 57.782 56.100 0.087 0.000 0.968 191 R CB -0.499 29.856 30.300 0.091 0.000 0.863 191 R HN 0.636 nan 8.270 nan 0.000 0.444 192 E N -1.356 118.898 120.200 0.089 0.000 2.274 192 E HA -0.082 4.261 4.350 -0.011 0.000 0.194 192 E C 1.434 178.065 176.600 0.052 0.000 0.996 192 E CA 1.321 57.768 56.400 0.079 0.000 0.840 192 E CB 0.185 29.956 29.700 0.118 0.000 0.772 192 E HN 0.329 nan 8.360 nan 0.000 0.491 193 T N -0.023 114.558 114.554 0.044 0.000 2.809 193 T HA -0.062 4.281 4.350 -0.011 0.000 0.260 193 T C 0.454 175.172 174.700 0.031 0.000 1.039 193 T CA 0.950 63.067 62.100 0.028 0.000 1.141 193 T CB 0.173 69.055 68.868 0.022 0.000 0.869 193 T HN 0.035 nan 8.240 nan 0.000 0.437 194 D N -0.809 119.615 120.400 0.040 0.000 2.871 194 D HA 0.271 4.904 4.640 -0.011 0.000 0.209 194 D C 0.260 176.588 176.300 0.046 0.000 1.292 194 D CA -0.271 53.752 54.000 0.037 0.000 0.869 194 D CB 1.551 42.371 40.800 0.033 0.000 1.663 194 D HN -0.138 nan 8.370 nan 0.000 0.557 195 S N 2.168 117.892 115.700 0.041 0.000 2.423 195 S HA -0.092 4.371 4.470 -0.011 0.000 0.231 195 S C 1.434 176.061 174.600 0.045 0.000 1.014 195 S CA 0.624 58.850 58.200 0.044 0.000 0.965 195 S CB -0.022 63.199 63.200 0.036 0.000 0.785 195 S HN 0.518 nan 8.310 nan 0.000 0.495 196 N N 1.089 119.814 118.700 0.042 0.000 2.457 196 N HA 0.105 4.838 4.740 -0.011 0.000 0.180 196 N C 0.348 175.893 175.510 0.059 0.000 1.050 196 N CA 0.334 53.411 53.050 0.045 0.000 0.906 196 N CB -0.128 38.380 38.487 0.036 0.000 0.968 196 N HN 0.421 nan 8.380 nan 0.000 0.445 197 I N 2.128 122.737 120.570 0.064 0.000 2.598 197 I HA -0.027 4.137 4.170 -0.011 0.000 0.284 197 I C 0.409 176.580 176.117 0.089 0.000 1.140 197 I CA -0.087 61.262 61.300 0.081 0.000 1.420 197 I CB 0.447 38.496 38.000 0.082 0.000 1.387 197 I HN -0.157 nan 8.210 nan 0.000 0.553 198 L N 7.099 128.382 121.223 0.099 0.000 2.349 198 L HA 0.275 4.609 4.340 -0.011 0.000 0.275 198 L C -0.198 176.734 176.870 0.102 0.000 1.115 198 L CA -0.489 54.405 54.840 0.091 0.000 0.820 198 L CB 1.158 43.267 42.059 0.084 0.000 1.135 198 L HN 0.312 nan 8.230 nan 0.000 0.445 199 V N 3.126 123.108 119.914 0.112 0.000 2.370 199 V HA 0.612 4.725 4.120 -0.011 0.000 0.279 199 V C 0.311 176.502 176.094 0.161 0.000 1.029 199 V CA -0.389 61.997 62.300 0.144 0.000 0.870 199 V CB 1.221 33.147 31.823 0.171 0.000 0.984 199 V HN 0.864 nan 8.190 nan 0.000 0.451 200 A N 6.207 129.099 122.820 0.120 0.000 2.355 200 A HA 0.920 5.234 4.320 -0.011 0.000 0.324 200 A C -0.970 176.606 177.584 -0.013 0.000 1.117 200 A CA -0.636 51.452 52.037 0.086 0.000 0.785 200 A CB 1.217 20.218 19.000 0.001 0.000 1.254 200 A HN 0.760 nan 8.150 nan 0.000 0.453 201 L N 1.964 123.107 121.223 -0.133 0.000 2.346 201 L HA 0.447 4.780 4.340 -0.011 0.000 0.276 201 L C -0.229 176.301 176.870 -0.568 0.000 1.006 201 L CA -0.445 54.117 54.840 -0.464 0.000 0.817 201 L CB 1.890 43.501 42.059 -0.748 0.000 1.272 201 L HN 0.917 nan 8.230 nan 0.000 0.421 202 H N 3.203 121.741 119.070 -0.885 0.000 2.587 202 H HA 0.525 5.074 4.556 -0.011 0.000 0.325 202 H C -1.530 173.144 175.328 -1.090 0.000 1.012 202 H CA -0.603 54.986 56.048 -0.764 0.000 1.213 202 H CB 1.115 30.636 29.762 -0.402 0.000 1.431 202 H HN 0.357 nan 8.280 nan 0.000 0.492 203 F N 1.711 121.512 119.950 -0.249 0.000 2.618 203 F HA 0.450 4.970 4.527 -0.011 0.000 0.332 203 F C 0.599 176.374 175.800 -0.041 0.000 1.061 203 F CA -0.642 57.219 58.000 -0.232 0.000 0.974 203 F CB 2.277 41.080 39.000 -0.329 0.000 1.310 203 F HN 0.384 nan 8.300 nan 0.000 0.491 204 T N -0.892 113.828 114.554 0.277 0.000 2.804 204 T HA 0.415 4.758 4.350 -0.011 0.000 0.290 204 T C -1.330 173.507 174.700 0.229 0.000 1.099 204 T CA -0.758 61.473 62.100 0.217 0.000 1.011 204 T CB 0.908 69.800 68.868 0.041 0.000 1.291 204 T HN 0.655 nan 8.240 nan 0.000 0.523 205 N N 1.265 119.874 118.700 -0.152 0.000 2.726 205 N HA -0.100 4.633 4.740 -0.011 0.000 0.253 205 N C -2.319 173.091 175.510 -0.166 0.000 1.059 205 N CA 0.670 53.651 53.050 -0.115 0.000 0.701 205 N CB -0.227 38.297 38.487 0.062 0.000 0.899 205 N HN 0.438 nan 8.380 nan 0.000 0.548 206 P HA -0.123 nan 4.420 nan 0.000 0.230 206 P C 0.456 177.577 177.300 -0.298 0.000 1.158 206 P CA 1.164 63.841 63.100 -0.705 0.000 0.769 206 P CB 0.286 31.746 31.700 -0.399 0.000 0.807 207 E N -0.189 119.968 120.200 -0.072 0.000 2.152 207 E HA -0.035 4.308 4.350 -0.011 0.000 0.192 207 E C 0.694 177.281 176.600 -0.023 0.000 0.983 207 E CA 0.558 56.962 56.400 0.006 0.000 0.818 207 E CB -1.932 27.826 29.700 0.096 0.000 0.758 207 E HN 0.077 nan 8.360 nan 0.000 0.467 208 T N 1.870 116.403 114.554 -0.035 0.000 2.778 208 T HA -0.009 4.334 4.350 -0.011 0.000 0.282 208 T C 0.203 174.883 174.700 -0.033 0.000 0.983 208 T CA 0.162 62.249 62.100 -0.021 0.000 1.193 208 T CB 0.225 69.089 68.868 -0.007 0.000 0.938 208 T HN 0.129 nan 8.240 nan 0.000 0.523 209 S N 3.162 118.853 115.700 -0.015 0.000 2.596 209 S HA 0.310 4.774 4.470 -0.011 0.000 0.298 209 S C 1.708 176.311 174.600 0.005 0.000 1.255 209 S CA 0.692 58.888 58.200 -0.007 0.000 1.083 209 S CB -0.648 62.552 63.200 -0.001 0.000 0.837 209 S HN 1.162 nan 8.310 nan 0.000 0.499 210 G N 5.064 113.879 108.800 0.025 0.000 2.267 210 G HA2 -0.398 3.555 3.960 -0.011 0.000 0.257 210 G HA3 -0.398 3.555 3.960 -0.011 0.000 0.257 210 G C 1.009 175.987 174.900 0.130 0.000 0.998 210 G CA 0.848 45.990 45.100 0.069 0.000 0.620 210 G HN 0.786 nan 8.290 nan 0.000 0.529 211 R N -0.489 120.073 120.500 0.102 0.000 2.132 211 R HA -0.200 4.133 4.340 -0.011 0.000 0.233 211 R C 2.228 178.756 176.300 0.380 0.000 1.125 211 R CA 2.529 58.747 56.100 0.196 0.000 0.914 211 R CB -0.584 29.815 30.300 0.164 0.000 0.845 211 R HN 0.418 nan 8.270 nan 0.000 0.431 212 Y N 0.270 120.648 120.300 0.130 0.000 2.207 212 Y HA -0.145 4.398 4.550 -0.012 0.000 0.287 212 Y C 2.500 178.398 175.900 -0.002 0.000 1.156 212 Y CA 0.790 58.958 58.100 0.114 0.000 1.182 212 Y CB -1.112 37.393 38.460 0.075 0.000 0.979 212 Y HN 0.362 nan 8.280 nan 0.000 0.521 213 A N -1.004 121.934 122.820 0.196 0.000 1.902 213 A HA -0.242 4.071 4.320 -0.011 0.000 0.217 213 A C 2.205 179.850 177.584 0.102 0.000 1.181 213 A CA 1.484 53.594 52.037 0.121 0.000 0.623 213 A CB -1.439 17.632 19.000 0.119 0.000 0.818 213 A HN 0.651 nan 8.150 nan 0.000 0.443 214 W N 0.559 121.835 121.300 -0.039 0.000 2.388 214 W HA -0.108 4.547 4.660 -0.010 0.000 0.294 214 W C 1.736 178.114 176.519 -0.236 0.000 1.212 214 W CA 1.769 59.046 57.345 -0.113 0.000 1.271 214 W CB -0.112 29.278 29.460 -0.117 0.000 1.126 214 W HN 0.286 nan 8.180 nan 0.000 0.535 215 I N 0.585 121.134 120.570 -0.035 0.000 2.252 215 I HA -0.265 3.898 4.170 -0.011 0.000 0.245 215 I C 2.602 178.429 176.117 -0.483 0.000 1.102 215 I CA 1.357 62.408 61.300 -0.415 0.000 1.385 215 I CB -1.097 36.686 38.000 -0.362 0.000 1.064 215 I HN 0.070 nan 8.210 nan 0.000 0.414 216 A N 0.536 123.162 122.820 -0.324 0.000 1.933 216 A HA -0.260 4.053 4.320 -0.011 0.000 0.218 216 A C 2.194 179.308 177.584 -0.783 0.000 1.175 216 A CA 2.050 53.778 52.037 -0.514 0.000 0.628 216 A CB -0.491 18.134 19.000 -0.624 0.000 0.814 216 A HN 0.429 nan 8.150 nan 0.000 0.444 217 E N -0.129 119.766 120.200 -0.509 0.000 2.047 217 E HA -0.111 4.233 4.350 -0.011 0.000 0.191 217 E C 1.972 178.365 176.600 -0.346 0.000 0.987 217 E CA 2.093 58.332 56.400 -0.268 0.000 0.799 217 E CB -0.739 28.861 29.700 -0.167 0.000 0.752 217 E HN 0.463 nan 8.360 nan 0.000 0.449 218 T N 1.158 115.330 114.554 -0.635 0.000 2.708 218 T HA -0.113 4.230 4.350 -0.011 0.000 0.266 218 T C 1.852 176.444 174.700 -0.180 0.000 1.037 218 T CA 1.468 63.219 62.100 -0.582 0.000 1.146 218 T CB -0.327 67.818 68.868 -1.205 0.000 0.865 218 T HN 0.130 nan 8.240 nan 0.000 0.435 219 L N 0.064 121.158 121.223 -0.215 0.000 2.079 219 L HA -0.169 4.164 4.340 -0.011 0.000 0.210 219 L C 2.622 179.506 176.870 0.022 0.000 1.081 219 L CA 1.534 56.356 54.840 -0.029 0.000 0.752 219 L CB -0.695 41.291 42.059 -0.121 0.000 0.896 219 L HN 0.466 nan 8.230 nan 0.000 0.433 220 H N 0.763 119.745 119.070 -0.147 0.000 2.270 220 H HA -0.143 4.409 4.556 -0.008 0.000 0.299 220 H C 2.479 177.715 175.328 -0.154 0.000 1.077 220 H CA 1.714 57.723 56.048 -0.065 0.000 1.294 220 H CB 0.197 29.973 29.762 0.023 0.000 1.371 220 H HN 0.189 nan 8.280 nan 0.000 0.491 221 R N -0.522 119.777 120.500 -0.335 0.000 2.139 221 R HA -0.163 4.170 4.340 -0.011 0.000 0.243 221 R C 1.280 177.072 176.300 -0.848 0.000 1.145 221 R CA 1.760 57.531 56.100 -0.548 0.000 0.976 221 R CB -0.200 29.823 30.300 -0.460 0.000 0.866 221 R HN 0.550 nan 8.270 nan 0.000 0.449 222 H N -0.751 118.083 119.070 -0.393 0.000 2.519 222 H HA 0.139 4.688 4.556 -0.011 0.000 0.289 222 H C -0.518 174.662 175.328 -0.245 0.000 1.040 222 H CA -0.085 55.773 56.048 -0.316 0.000 1.165 222 H CB 0.055 29.794 29.762 -0.039 0.000 1.462 222 H HN 0.216 nan 8.280 nan 0.000 0.555 223 H N -1.404 117.679 119.070 0.022 0.000 2.692 223 H HA -0.140 4.409 4.556 -0.012 0.000 0.316 223 H C -0.407 175.009 175.328 0.145 0.000 1.176 223 H CA 0.476 56.553 56.048 0.050 0.000 1.142 223 H CB -2.321 27.461 29.762 0.034 0.000 1.475 223 H HN 0.160 nan 8.280 nan 0.000 0.423 224 V N 1.427 121.493 119.914 0.253 0.000 2.508 224 V HA 0.011 4.124 4.120 -0.011 0.000 0.281 224 V C 1.062 177.368 176.094 0.353 0.000 1.041 224 V CA -0.085 62.390 62.300 0.292 0.000 1.016 224 V CB 1.563 33.528 31.823 0.237 0.000 0.984 224 V HN 0.314 nan 8.190 nan 0.000 0.478 225 D N 5.505 126.083 120.400 0.296 0.000 2.422 225 D HA 0.351 4.985 4.640 -0.011 0.000 0.227 225 D C -0.728 175.762 176.300 0.316 0.000 1.190 225 D CA -0.078 54.078 54.000 0.261 0.000 0.905 225 D CB 0.028 40.937 40.800 0.181 0.000 1.034 225 D HN 0.499 nan 8.370 nan 0.000 0.507 226 Y N 0.569 120.923 120.300 0.090 0.000 2.588 226 Y HA 0.487 5.033 4.550 -0.008 0.000 0.343 226 Y C -0.224 175.724 175.900 0.081 0.000 1.065 226 Y CA -1.126 57.017 58.100 0.072 0.000 1.038 226 Y CB 1.093 39.572 38.460 0.032 0.000 1.297 226 Y HN 0.005 nan 8.280 nan 0.000 0.467 227 D N 0.883 121.262 120.400 -0.035 0.000 2.431 227 D HA 0.153 4.786 4.640 -0.011 0.000 0.227 227 D C -0.306 175.953 176.300 -0.067 0.000 1.030 227 D CA 0.736 54.669 54.000 -0.113 0.000 0.897 227 D CB 1.236 42.035 40.800 -0.000 0.000 1.058 227 D HN 0.273 nan 8.370 nan 0.000 0.500 228 V N 1.680 121.664 119.914 0.116 0.000 2.495 228 V HA 0.286 4.400 4.120 -0.011 0.000 0.298 228 V C -0.903 175.421 176.094 0.384 0.000 1.031 228 V CA -0.922 61.489 62.300 0.186 0.000 0.871 228 V CB 2.098 33.986 31.823 0.108 0.000 0.988 228 V HN -0.049 nan 8.190 nan 0.000 0.432 229 F N 4.835 124.936 119.950 0.250 0.000 2.303 229 F HA 0.737 5.259 4.527 -0.008 0.000 0.368 229 F C 0.542 176.426 175.800 0.139 0.000 1.105 229 F CA -0.653 57.518 58.000 0.286 0.000 1.153 229 F CB 0.288 39.446 39.000 0.263 0.000 1.362 229 F HN 0.602 nan 8.300 nan 0.000 0.511 230 A N 3.906 126.710 122.820 -0.027 0.000 2.316 230 A HA 0.663 4.976 4.320 -0.011 0.000 0.284 230 A C -0.325 177.295 177.584 0.059 0.000 1.115 230 A CA -0.324 51.710 52.037 -0.005 0.000 0.812 230 A CB 0.884 19.781 19.000 -0.172 0.000 1.064 230 A HN 0.658 nan 8.150 nan 0.000 0.489 231 S N 0.739 116.550 115.700 0.184 0.000 2.548 231 S HA 0.643 5.107 4.470 -0.011 0.000 0.286 231 S C -0.241 174.545 174.600 0.310 0.000 1.098 231 S CA -0.451 57.953 58.200 0.340 0.000 0.930 231 S CB 1.396 64.899 63.200 0.505 0.000 1.070 231 S HN 0.797 nan 8.310 nan 0.000 0.480 232 S N 2.298 118.235 115.700 0.395 0.000 2.610 232 S HA 0.574 5.037 4.470 -0.011 0.000 0.273 232 S C -1.531 173.219 174.600 0.251 0.000 1.274 232 S CA -0.242 58.133 58.200 0.292 0.000 1.023 232 S CB 0.657 64.078 63.200 0.368 0.000 0.962 232 S HN 0.642 nan 8.310 nan 0.000 0.523 233 Y N 2.395 122.660 120.300 -0.058 0.000 2.325 233 Y HA 0.373 4.917 4.550 -0.009 0.000 0.336 233 Y C -2.140 173.620 175.900 -0.233 0.000 1.130 233 Y CA -0.730 57.405 58.100 0.059 0.000 1.264 233 Y CB 0.343 38.819 38.460 0.026 0.000 1.128 233 Y HN 0.640 nan 8.280 nan 0.000 0.469 234 Y N 7.736 127.768 120.300 -0.447 0.000 2.402 234 Y HA 0.342 4.886 4.550 -0.010 0.000 0.332 234 Y C -1.652 173.411 175.900 -1.395 0.000 0.960 234 Y CA -2.649 54.837 58.100 -1.022 0.000 1.228 234 Y CB 1.134 39.026 38.460 -0.945 0.000 1.120 234 Y HN 0.426 nan 8.280 nan 0.000 0.491 235 P HA -0.254 nan 4.420 nan 0.000 0.218 235 P C 0.880 177.892 177.300 -0.480 0.000 1.146 235 P CA 1.706 64.390 63.100 -0.694 0.000 0.820 235 P CB -0.121 31.420 31.700 -0.264 0.000 0.778 236 F N -4.097 115.615 119.950 -0.397 0.000 2.748 236 F HA 0.135 4.656 4.527 -0.010 0.000 0.299 236 F C 1.775 177.297 175.800 -0.464 0.000 1.154 236 F CA -0.136 57.574 58.000 -0.484 0.000 1.446 236 F CB -1.182 37.393 39.000 -0.708 0.000 1.112 236 F HN -0.063 nan 8.300 nan 0.000 0.584 237 W N -1.013 120.196 121.300 -0.153 0.000 3.377 237 W HA 0.200 4.853 4.660 -0.012 0.000 0.207 237 W C 0.877 177.345 176.519 -0.086 0.000 1.070 237 W CA -0.185 57.071 57.345 -0.149 0.000 1.436 237 W CB -0.901 28.406 29.460 -0.255 0.000 0.721 237 W HN 0.154 nan 8.180 nan 0.000 0.816 238 H N 0.678 119.815 119.070 0.113 0.000 2.770 238 H HA 0.398 4.947 4.556 -0.010 0.000 0.315 238 H C 1.470 176.883 175.328 0.142 0.000 1.127 238 H CA 0.356 56.451 56.048 0.078 0.000 1.155 238 H CB -0.371 29.389 29.762 -0.003 0.000 1.397 238 H HN 0.044 nan 8.280 nan 0.000 0.538 239 G N 1.161 110.094 108.800 0.222 0.000 2.641 239 G HA2 -0.349 3.605 3.960 -0.011 0.000 0.254 239 G HA3 -0.349 3.605 3.960 -0.011 0.000 0.254 239 G C 0.400 175.452 174.900 0.254 0.000 1.315 239 G CA -0.159 45.061 45.100 0.200 0.000 0.907 239 G HN 0.520 nan 8.290 nan 0.000 0.572 240 T N -1.495 113.173 114.554 0.190 0.000 2.849 240 T HA 0.594 4.937 4.350 -0.011 0.000 0.284 240 T C 1.859 176.629 174.700 0.118 0.000 1.004 240 T CA 0.149 62.342 62.100 0.156 0.000 1.021 240 T CB 1.161 70.077 68.868 0.079 0.000 1.013 240 T HN 0.821 nan 8.240 nan 0.000 0.527 241 L N 0.516 121.758 121.223 0.031 0.000 2.240 241 L HA 0.089 4.423 4.340 -0.011 0.000 0.211 241 L C 2.938 179.755 176.870 -0.088 0.000 1.106 241 L CA 1.046 55.809 54.840 -0.129 0.000 0.793 241 L CB -0.475 41.522 42.059 -0.103 0.000 0.927 241 L HN 0.832 nan 8.230 nan 0.000 0.446 242 K N 0.849 121.232 120.400 -0.028 0.000 2.026 242 K HA -0.253 4.061 4.320 -0.011 0.000 0.208 242 K C 1.899 178.490 176.600 -0.015 0.000 1.048 242 K CA 2.059 58.336 56.287 -0.018 0.000 0.929 242 K CB -0.070 32.430 32.500 -0.001 0.000 0.713 242 K HN 0.195 nan 8.250 nan 0.000 0.439 243 N N 0.533 119.233 118.700 0.000 0.000 2.106 243 N HA -0.192 4.542 4.740 -0.011 0.000 0.188 243 N C 1.876 177.381 175.510 -0.008 0.000 1.029 243 N CA 1.128 54.182 53.050 0.006 0.000 0.848 243 N CB -0.196 38.309 38.487 0.030 0.000 1.007 243 N HN 0.200 nan 8.380 nan 0.000 0.423 244 L N 0.614 121.818 121.223 -0.033 0.000 1.990 244 L HA -0.160 4.174 4.340 -0.011 0.000 0.213 244 L C 2.006 178.866 176.870 -0.017 0.000 1.072 244 L CA 2.010 56.818 54.840 -0.053 0.000 0.755 244 L CB -1.370 40.517 42.059 -0.287 0.000 0.889 244 L HN 0.215 nan 8.230 nan 0.000 0.432 245 T N -1.265 113.261 114.554 -0.046 0.000 2.720 245 T HA -0.222 4.122 4.350 -0.011 0.000 0.268 245 T C 2.073 176.778 174.700 0.008 0.000 1.037 245 T CA 1.646 63.737 62.100 -0.013 0.000 1.144 245 T CB -0.498 68.356 68.868 -0.025 0.000 0.864 245 T HN 0.537 nan 8.240 nan 0.000 0.444 246 S N 0.963 116.664 115.700 0.002 0.000 2.348 246 S HA -0.133 4.330 4.470 -0.011 0.000 0.221 246 S C 2.377 176.988 174.600 0.017 0.000 1.033 246 S CA 1.780 59.983 58.200 0.006 0.000 1.010 246 S CB -0.613 62.588 63.200 0.001 0.000 0.891 246 S HN 0.455 nan 8.310 nan 0.000 0.442 247 V N 0.480 120.411 119.914 0.029 0.000 2.515 247 V HA -0.005 4.108 4.120 -0.011 0.000 0.250 247 V C 2.278 178.422 176.094 0.084 0.000 1.058 247 V CA 1.780 64.115 62.300 0.058 0.000 1.064 247 V CB -1.008 30.840 31.823 0.042 0.000 0.675 247 V HN 0.527 nan 8.190 nan 0.000 0.461 248 L N 0.366 121.651 121.223 0.103 0.000 2.109 248 L HA -0.074 4.260 4.340 -0.011 0.000 0.207 248 L C 2.813 179.696 176.870 0.021 0.000 1.086 248 L CA 1.925 56.812 54.840 0.079 0.000 0.760 248 L CB -0.904 41.236 42.059 0.135 0.000 0.910 248 L HN 0.353 nan 8.230 nan 0.000 0.437 249 T N -1.429 113.138 114.554 0.023 0.000 2.867 249 T HA -0.169 4.175 4.350 -0.011 0.000 0.268 249 T C 2.133 176.827 174.700 -0.010 0.000 1.057 249 T CA 1.521 63.627 62.100 0.009 0.000 1.136 249 T CB -0.025 68.847 68.868 0.007 0.000 0.874 249 T HN 0.253 nan 8.240 nan 0.000 0.466 250 S N 0.541 116.234 115.700 -0.012 0.000 2.355 250 S HA -0.095 4.368 4.470 -0.011 0.000 0.222 250 S C 2.164 176.750 174.600 -0.025 0.000 1.031 250 S CA 1.060 59.247 58.200 -0.022 0.000 0.993 250 S CB -0.477 62.720 63.200 -0.005 0.000 0.859 250 S HN 0.288 nan 8.310 nan 0.000 0.453 251 V N 2.268 122.152 119.914 -0.050 0.000 2.295 251 V HA -0.125 3.989 4.120 -0.011 0.000 0.246 251 V C 2.883 178.997 176.094 0.033 0.000 1.049 251 V CA 1.760 64.035 62.300 -0.041 0.000 1.024 251 V CB -1.422 30.113 31.823 -0.481 0.000 0.648 251 V HN 0.614 nan 8.190 nan 0.000 0.447 252 A N 0.126 122.941 122.820 -0.009 0.000 1.865 252 A HA -0.284 4.030 4.320 -0.011 0.000 0.217 252 A C 2.015 179.593 177.584 -0.011 0.000 1.191 252 A CA 2.289 54.334 52.037 0.013 0.000 0.623 252 A CB -0.765 18.245 19.000 0.017 0.000 0.826 252 A HN 0.538 nan 8.150 nan 0.000 0.444 253 D N -0.738 119.640 120.400 -0.037 0.000 2.097 253 D HA -0.081 4.552 4.640 -0.011 0.000 0.195 253 D C 2.111 178.326 176.300 -0.140 0.000 0.989 253 D CA 1.922 55.880 54.000 -0.070 0.000 0.827 253 D CB -0.787 39.974 40.800 -0.065 0.000 0.966 253 D HN 0.422 nan 8.370 nan 0.000 0.456 254 T N -0.429 113.998 114.554 -0.211 0.000 2.777 254 T HA -0.144 4.200 4.350 -0.011 0.000 0.266 254 T C 1.285 175.566 174.700 -0.699 0.000 1.040 254 T CA 1.025 62.834 62.100 -0.485 0.000 1.141 254 T CB -0.235 68.239 68.868 -0.656 0.000 0.868 254 T HN 0.238 nan 8.240 nan 0.000 0.444 255 Y N -0.001 120.230 120.300 -0.114 0.000 2.481 255 Y HA 0.450 4.997 4.550 -0.005 0.000 0.247 255 Y C 1.691 177.535 175.900 -0.094 0.000 1.151 255 Y CA -0.547 57.483 58.100 -0.116 0.000 1.238 255 Y CB 0.120 38.535 38.460 -0.075 0.000 1.179 255 Y HN 0.259 nan 8.280 nan 0.000 0.524 256 G N 1.050 109.853 108.800 0.004 0.000 2.249 256 G HA2 -0.259 3.695 3.960 -0.011 0.000 0.273 256 G HA3 -0.259 3.695 3.960 -0.011 0.000 0.273 256 G C 0.003 174.896 174.900 -0.012 0.000 1.036 256 G CA 0.002 45.096 45.100 -0.010 0.000 0.824 256 G HN 0.071 nan 8.290 nan 0.000 0.504 257 K N -0.101 120.301 120.400 0.004 0.000 2.139 257 K HA 0.515 4.828 4.320 -0.011 0.000 0.243 257 K C 0.767 177.379 176.600 0.020 0.000 0.983 257 K CA -0.631 55.636 56.287 -0.034 0.000 0.890 257 K CB 1.231 33.707 32.500 -0.041 0.000 1.090 257 K HN 0.292 nan 8.250 nan 0.000 0.445 258 K N 0.642 121.057 120.400 0.025 0.000 2.098 258 K HA 0.403 4.717 4.320 -0.011 0.000 0.257 258 K C 0.069 176.734 176.600 0.109 0.000 0.999 258 K CA -0.728 55.589 56.287 0.050 0.000 0.924 258 K CB 1.099 33.620 32.500 0.033 0.000 1.028 258 K HN 0.440 nan 8.250 nan 0.000 0.466 259 V N -1.348 118.630 119.914 0.107 0.000 3.078 259 V HA 0.759 4.873 4.120 -0.011 0.000 0.311 259 V C -0.660 175.502 176.094 0.114 0.000 1.138 259 V CA -1.095 61.302 62.300 0.162 0.000 1.007 259 V CB 1.698 33.620 31.823 0.165 0.000 1.045 259 V HN 1.029 nan 8.190 nan 0.000 0.432 260 M N 1.508 121.191 119.600 0.139 0.000 3.012 260 M HA 0.808 5.282 4.480 -0.011 0.000 0.272 260 M C -2.135 174.243 176.300 0.131 0.000 1.187 260 M CA -0.806 54.550 55.300 0.093 0.000 0.813 260 M CB 1.963 34.587 32.600 0.039 0.000 1.626 260 M HN 0.381 nan 8.290 nan 0.000 0.507 261 V N 2.110 122.104 119.914 0.135 0.000 2.328 261 V HA 0.590 4.703 4.120 -0.011 0.000 0.278 261 V C 0.853 177.038 176.094 0.152 0.000 1.021 261 V CA 0.215 62.605 62.300 0.150 0.000 0.838 261 V CB 0.861 32.783 31.823 0.166 0.000 0.999 261 V HN 1.012 nan 8.190 nan 0.000 0.447 262 A N 4.361 127.170 122.820 -0.018 0.000 2.123 262 A HA 0.220 4.533 4.320 -0.011 0.000 0.214 262 A C 0.730 178.292 177.584 -0.037 0.000 1.152 262 A CA 0.643 52.562 52.037 -0.196 0.000 0.728 262 A CB 0.116 18.667 19.000 -0.748 0.000 0.814 262 A HN 0.762 nan 8.150 nan 0.000 0.464 263 E N -1.499 118.716 120.200 0.026 0.000 2.321 263 E HA 0.502 4.846 4.350 -0.011 0.000 0.281 263 E C -1.399 175.078 176.600 -0.206 0.000 0.910 263 E CA -0.302 56.128 56.400 0.051 0.000 0.770 263 E CB 2.059 31.776 29.700 0.030 0.000 1.225 263 E HN 0.099 nan 8.360 nan 0.000 0.417 264 T N 0.661 115.093 114.554 -0.203 0.000 2.830 264 T HA 0.650 4.993 4.350 -0.011 0.000 0.322 264 T C -1.822 172.603 174.700 -0.458 0.000 1.501 264 T CA -0.066 61.777 62.100 -0.428 0.000 1.036 264 T CB 1.519 70.311 68.868 -0.126 0.000 1.379 264 T HN 0.636 nan 8.240 nan 0.000 0.493 265 S N 1.585 117.078 115.700 -0.346 0.000 2.663 265 S HA 0.747 5.211 4.470 -0.011 0.000 0.264 265 S C -2.148 172.584 174.600 0.220 0.000 1.112 265 S CA -0.842 57.146 58.200 -0.354 0.000 0.823 265 S CB 1.346 64.596 63.200 0.084 0.000 1.111 265 S HN 1.121 nan 8.310 nan 0.000 0.476 266 Y N 0.299 120.773 120.300 0.290 0.000 2.641 266 Y HA 0.523 5.066 4.550 -0.010 0.000 0.333 266 Y C -0.687 175.431 175.900 0.363 0.000 1.174 266 Y CA 0.135 58.441 58.100 0.344 0.000 1.057 266 Y CB 1.681 40.276 38.460 0.224 0.000 1.322 266 Y HN 1.173 nan 8.280 nan 0.000 0.457 267 T N 1.226 115.620 114.554 -0.268 0.000 2.761 267 T HA 0.199 4.543 4.350 -0.011 0.000 0.296 267 T C 0.166 174.888 174.700 0.036 0.000 0.934 267 T CA -0.075 61.924 62.100 -0.169 0.000 1.091 267 T CB 0.229 68.853 68.868 -0.407 0.000 0.896 267 T HN 0.674 nan 8.240 nan 0.000 0.515 268 Y N 1.138 121.479 120.300 0.067 0.000 2.478 268 Y HA 0.482 5.026 4.550 -0.011 0.000 0.261 268 Y C 0.640 176.552 175.900 0.020 0.000 1.127 268 Y CA -0.420 57.724 58.100 0.073 0.000 1.288 268 Y CB 0.165 38.654 38.460 0.048 0.000 1.084 268 Y HN 0.747 nan 8.280 nan 0.000 0.530 269 T N -0.531 113.678 114.554 -0.576 0.000 2.889 269 T HA 0.616 4.959 4.350 -0.011 0.000 0.315 269 T C 0.200 174.726 174.700 -0.290 0.000 1.291 269 T CA -0.185 61.650 62.100 -0.441 0.000 1.028 269 T CB 1.459 69.931 68.868 -0.660 0.000 1.235 269 T HN 0.216 nan 8.240 nan 0.000 0.491 270 A N 1.941 124.664 122.820 -0.161 0.000 2.218 270 A HA 0.303 4.617 4.320 -0.011 0.000 0.209 270 A C 0.772 178.306 177.584 -0.084 0.000 1.168 270 A CA 0.223 52.184 52.037 -0.126 0.000 0.804 270 A CB -0.303 18.644 19.000 -0.087 0.000 0.834 270 A HN 0.766 nan 8.150 nan 0.000 0.482 271 E N 1.184 121.361 120.200 -0.039 0.000 2.289 271 E HA 0.169 4.512 4.350 -0.011 0.000 0.278 271 E C -1.150 175.502 176.600 0.086 0.000 1.032 271 E CA -0.563 55.868 56.400 0.051 0.000 0.854 271 E CB 0.439 30.231 29.700 0.153 0.000 1.046 271 E HN 0.247 nan 8.360 nan 0.000 0.409 272 D N 3.142 123.539 120.400 -0.006 0.000 2.336 272 D HA 0.161 4.794 4.640 -0.011 0.000 0.249 272 D C 0.803 176.980 176.300 -0.205 0.000 1.213 272 D CA -0.163 53.796 54.000 -0.068 0.000 0.870 272 D CB 1.108 41.864 40.800 -0.074 0.000 1.076 272 D HN 0.545 nan 8.370 nan 0.000 0.483 273 G N 3.180 111.669 108.800 -0.518 0.000 2.572 273 G HA2 -0.129 3.825 3.960 -0.011 0.000 0.216 273 G HA3 -0.129 3.825 3.960 -0.011 0.000 0.216 273 G C 0.810 175.388 174.900 -0.537 0.000 1.133 273 G CA 0.591 44.975 45.100 -1.193 0.000 0.791 273 G HN 0.655 nan 8.290 nan 0.000 0.538 274 D N -2.478 117.811 120.400 -0.186 0.000 2.500 274 D HA 0.217 4.851 4.640 -0.011 0.000 0.217 274 D C 1.514 177.933 176.300 0.200 0.000 1.159 274 D CA 0.630 54.666 54.000 0.060 0.000 0.828 274 D CB -0.243 40.721 40.800 0.274 0.000 1.039 274 D HN 0.414 nan 8.370 nan 0.000 0.512 275 G N 0.168 109.042 108.800 0.122 0.000 2.179 275 G HA2 -0.241 3.712 3.960 -0.011 0.000 0.220 275 G HA3 -0.241 3.712 3.960 -0.011 0.000 0.220 275 G C -0.256 174.773 174.900 0.214 0.000 0.990 275 G CA 0.050 45.249 45.100 0.165 0.000 0.646 275 G HN 0.676 nan 8.290 nan 0.000 0.517 276 H N 0.743 119.870 119.070 0.096 0.000 2.581 276 H HA 0.548 5.097 4.556 -0.011 0.000 0.308 276 H C 1.041 176.307 175.328 -0.103 0.000 1.040 276 H CA 0.321 56.360 56.048 -0.015 0.000 1.231 276 H CB 0.651 30.279 29.762 -0.225 0.000 1.396 276 H HN 0.555 nan 8.280 nan 0.000 0.467 277 G N 4.701 113.254 108.800 -0.412 0.000 2.268 277 G HA2 -0.232 3.722 3.960 -0.011 0.000 0.257 277 G HA3 -0.232 3.722 3.960 -0.011 0.000 0.257 277 G C -0.040 174.677 174.900 -0.306 0.000 0.827 277 G CA -0.223 44.677 45.100 -0.334 0.000 0.960 277 G HN 0.730 nan 8.290 nan 0.000 0.353 278 N N 1.228 119.788 118.700 -0.233 0.000 2.445 278 N HA 0.196 4.930 4.740 -0.011 0.000 0.264 278 N C 1.732 177.060 175.510 -0.304 0.000 1.227 278 N CA -0.284 52.625 53.050 -0.236 0.000 0.963 278 N CB 0.871 39.246 38.487 -0.187 0.000 1.188 278 N HN 0.394 nan 8.380 nan 0.000 0.491 279 T N -0.047 114.319 114.554 -0.314 0.000 2.857 279 T HA 0.129 4.472 4.350 -0.011 0.000 0.266 279 T C 0.563 175.018 174.700 -0.409 0.000 1.048 279 T CA 0.921 62.824 62.100 -0.328 0.000 1.139 279 T CB 0.089 68.802 68.868 -0.258 0.000 0.874 279 T HN 0.677 nan 8.240 nan 0.000 0.455 280 A N 1.220 123.739 122.820 -0.503 0.000 2.587 280 A HA 0.699 5.012 4.320 -0.011 0.000 0.293 280 A C -2.944 174.361 177.584 -0.465 0.000 1.087 280 A CA -1.753 49.888 52.037 -0.659 0.000 0.692 280 A CB 1.247 19.428 19.000 -1.366 0.000 1.291 280 A HN -0.033 nan 8.150 nan 0.000 0.407 281 P HA 0.504 nan 4.420 nan 0.000 0.281 281 P C -1.117 176.011 177.300 -0.287 0.000 1.249 281 P CA -0.112 62.743 63.100 -0.408 0.000 0.810 281 P CB 1.307 32.827 31.700 -0.299 0.000 1.008 282 K N 0.824 121.074 120.400 -0.250 0.000 2.480 282 K HA 0.308 4.622 4.320 -0.011 0.000 0.258 282 K C -0.311 176.229 176.600 -0.100 0.000 0.990 282 K CA -0.941 55.251 56.287 -0.159 0.000 0.857 282 K CB 1.519 33.932 32.500 -0.145 0.000 1.384 282 K HN 0.334 nan 8.250 nan 0.000 0.446 283 N N 0.051 118.710 118.700 -0.068 0.000 2.468 283 N HA 0.133 4.866 4.740 -0.011 0.000 0.265 283 N C 0.711 176.211 175.510 -0.017 0.000 1.199 283 N CA 1.937 54.964 53.050 -0.038 0.000 0.928 283 N CB 0.464 38.933 38.487 -0.030 0.000 1.059 283 N HN 0.734 nan 8.380 nan 0.000 0.467 284 G N 2.043 110.842 108.800 -0.001 0.000 2.279 284 G HA2 -0.255 3.698 3.960 -0.011 0.000 0.223 284 G HA3 -0.255 3.698 3.960 -0.011 0.000 0.223 284 G C -0.107 174.822 174.900 0.047 0.000 1.015 284 G CA -0.028 45.086 45.100 0.024 0.000 0.621 284 G HN 0.651 nan 8.290 nan 0.000 0.506 285 Q N 1.137 120.956 119.800 0.032 0.000 2.394 285 Q HA 0.479 4.813 4.340 -0.011 0.000 0.248 285 Q C -0.155 175.879 176.000 0.056 0.000 0.992 285 Q CA 0.578 56.411 55.803 0.049 0.000 0.888 285 Q CB 0.556 29.256 28.738 -0.063 0.000 1.257 285 Q HN 0.247 nan 8.270 nan 0.000 0.462 286 T N 2.565 117.173 114.554 0.089 0.000 2.780 286 T HA 0.363 4.706 4.350 -0.011 0.000 0.294 286 T C -0.148 174.639 174.700 0.146 0.000 0.949 286 T CA -0.281 61.877 62.100 0.097 0.000 1.074 286 T CB 0.103 69.024 68.868 0.088 0.000 0.910 286 T HN 0.313 nan 8.240 nan 0.000 0.501 287 L N 4.300 125.609 121.223 0.144 0.000 2.488 287 L HA 0.351 4.684 4.340 -0.011 0.000 0.250 287 L C 0.952 177.937 176.870 0.191 0.000 1.280 287 L CA -0.649 54.334 54.840 0.237 0.000 0.929 287 L CB 0.494 42.654 42.059 0.169 0.000 1.200 287 L HN 0.538 nan 8.230 nan 0.000 0.495 288 N N 0.780 119.566 118.700 0.143 0.000 2.512 288 N HA -0.016 4.717 4.740 -0.011 0.000 0.183 288 N C -0.107 175.425 175.510 0.037 0.000 1.073 288 N CA 0.582 53.672 53.050 0.066 0.000 0.911 288 N CB 0.146 38.651 38.487 0.031 0.000 0.964 288 N HN 0.507 nan 8.380 nan 0.000 0.447 289 N N 0.496 119.227 118.700 0.052 0.000 2.269 289 N HA 0.333 5.067 4.740 -0.011 0.000 0.304 289 N C -2.637 172.995 175.510 0.203 0.000 1.072 289 N CA -1.428 51.627 53.050 0.009 0.000 0.802 289 N CB 1.988 40.316 38.487 -0.267 0.000 1.348 289 N HN -0.041 nan 8.380 nan 0.000 0.484 290 P HA 0.000 nan 4.420 nan 0.000 0.269 290 P C -0.425 177.023 177.300 0.247 0.000 1.209 290 P CA -0.144 63.054 63.100 0.164 0.000 0.776 290 P CB 0.615 32.378 31.700 0.106 0.000 0.876 291 V N 3.417 123.432 119.914 0.167 0.000 2.157 291 V HA 0.126 4.239 4.120 -0.011 0.000 0.241 291 V C 1.120 177.276 176.094 0.104 0.000 1.349 291 V CA 0.707 63.075 62.300 0.114 0.000 1.319 291 V CB -1.475 30.339 31.823 -0.015 0.000 1.421 291 V HN 0.869 nan 8.190 nan 0.000 0.501 292 T N -0.932 113.727 114.554 0.176 0.000 2.754 292 T HA 0.439 4.782 4.350 -0.011 0.000 0.296 292 T C 0.728 175.559 174.700 0.219 0.000 1.205 292 T CA -0.383 61.815 62.100 0.164 0.000 1.009 292 T CB 1.670 70.609 68.868 0.120 0.000 1.368 292 T HN -0.210 nan 8.240 nan 0.000 0.509 293 V N 1.082 121.105 119.914 0.183 0.000 2.343 293 V HA -0.124 3.989 4.120 -0.011 0.000 0.247 293 V C 2.952 179.108 176.094 0.103 0.000 1.051 293 V CA 1.659 64.037 62.300 0.129 0.000 1.036 293 V CB -0.780 31.063 31.823 0.033 0.000 0.654 293 V HN 0.799 nan 8.190 nan 0.000 0.451 294 Q N 0.177 120.036 119.800 0.098 0.000 2.167 294 Q HA -0.118 4.216 4.340 -0.011 0.000 0.202 294 Q C 2.348 178.405 176.000 0.094 0.000 0.970 294 Q CA 1.807 57.665 55.803 0.091 0.000 0.855 294 Q CB -0.730 28.067 28.738 0.097 0.000 0.911 294 Q HN 0.681 nan 8.270 nan 0.000 0.438 295 G N 0.525 109.401 108.800 0.127 0.000 2.421 295 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.216 295 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.216 295 G C 1.329 176.294 174.900 0.108 0.000 1.171 295 G CA 0.842 46.017 45.100 0.124 0.000 0.775 295 G HN 0.404 nan 8.290 nan 0.000 0.543 296 Q N 0.188 120.147 119.800 0.265 0.000 2.096 296 Q HA -0.076 4.257 4.340 -0.011 0.000 0.204 296 Q C 2.790 178.872 176.000 0.137 0.000 0.982 296 Q CA 1.677 57.678 55.803 0.330 0.000 0.850 296 Q CB -0.329 28.635 28.738 0.375 0.000 0.901 296 Q HN 0.405 nan 8.270 nan 0.000 0.422 297 A N 0.948 123.808 122.820 0.066 0.000 1.933 297 A HA -0.221 4.093 4.320 -0.011 0.000 0.218 297 A C 1.780 179.341 177.584 -0.038 0.000 1.175 297 A CA 1.626 53.656 52.037 -0.010 0.000 0.628 297 A CB -0.655 18.337 19.000 -0.014 0.000 0.814 297 A HN 0.448 nan 8.150 nan 0.000 0.444 298 N N 0.557 119.237 118.700 -0.033 0.000 2.069 298 N HA -0.121 4.612 4.740 -0.011 0.000 0.191 298 N C 1.897 177.348 175.510 -0.098 0.000 1.031 298 N CA 1.706 54.719 53.050 -0.062 0.000 0.852 298 N CB -0.638 37.819 38.487 -0.049 0.000 1.018 298 N HN 0.463 nan 8.380 nan 0.000 0.423 299 A N 0.615 123.340 122.820 -0.158 0.000 1.877 299 A HA -0.098 4.216 4.320 -0.011 0.000 0.216 299 A C 2.503 180.061 177.584 -0.043 0.000 1.186 299 A CA 1.566 53.488 52.037 -0.190 0.000 0.620 299 A CB -0.874 17.873 19.000 -0.423 0.000 0.822 299 A HN 0.109 nan 8.150 nan 0.000 0.443 300 V N 0.525 120.449 119.914 0.016 0.000 2.295 300 V HA -0.235 3.878 4.120 -0.011 0.000 0.246 300 V C 2.745 178.833 176.094 -0.010 0.000 1.049 300 V CA 2.131 64.464 62.300 0.054 0.000 1.024 300 V CB -0.876 30.971 31.823 0.039 0.000 0.648 300 V HN 0.627 nan 8.190 nan 0.000 0.447 301 R N 0.331 120.793 120.500 -0.062 0.000 2.120 301 R HA -0.180 4.153 4.340 -0.011 0.000 0.234 301 R C 1.824 178.081 176.300 -0.071 0.000 1.123 301 R CA 1.953 58.002 56.100 -0.084 0.000 0.975 301 R CB -0.674 29.561 30.300 -0.109 0.000 0.866 301 R HN 0.520 nan 8.270 nan 0.000 0.446 302 D N -0.104 120.261 120.400 -0.059 0.000 2.149 302 D HA -0.086 4.547 4.640 -0.011 0.000 0.201 302 D C 1.997 178.265 176.300 -0.053 0.000 0.972 302 D CA 1.048 55.014 54.000 -0.057 0.000 0.835 302 D CB -0.033 40.734 40.800 -0.054 0.000 0.966 302 D HN 0.074 nan 8.370 nan 0.000 0.476 303 V N 1.274 121.175 119.914 -0.022 0.000 2.358 303 V HA -0.185 3.928 4.120 -0.011 0.000 0.246 303 V C 2.530 178.635 176.094 0.017 0.000 1.047 303 V CA 0.974 63.260 62.300 -0.023 0.000 1.035 303 V CB -0.371 31.492 31.823 0.066 0.000 0.658 303 V HN 0.168 nan 8.190 nan 0.000 0.452 304 I N 0.014 120.604 120.570 0.032 0.000 2.179 304 I HA -0.303 3.860 4.170 -0.011 0.000 0.242 304 I C 2.703 178.755 176.117 -0.108 0.000 1.088 304 I CA 1.846 63.150 61.300 0.007 0.000 1.357 304 I CB -0.362 37.585 38.000 -0.088 0.000 1.051 304 I HN 0.350 nan 8.210 nan 0.000 0.409 305 Q N 1.398 121.133 119.800 -0.107 0.000 2.030 305 Q HA -0.213 4.121 4.340 -0.011 0.000 0.204 305 Q C 2.199 178.160 176.000 -0.065 0.000 0.986 305 Q CA 2.540 58.280 55.803 -0.106 0.000 0.843 305 Q CB -0.437 28.250 28.738 -0.085 0.000 0.904 305 Q HN 0.478 nan 8.270 nan 0.000 0.420 306 A N -0.531 122.254 122.820 -0.059 0.000 1.917 306 A HA -0.175 4.139 4.320 -0.011 0.000 0.219 306 A C 2.307 179.886 177.584 -0.008 0.000 1.182 306 A CA 1.918 53.920 52.037 -0.059 0.000 0.633 306 A CB -0.932 17.988 19.000 -0.134 0.000 0.819 306 A HN 0.304 nan 8.150 nan 0.000 0.448 307 V N -0.677 119.267 119.914 0.050 0.000 2.453 307 V HA -0.157 3.957 4.120 -0.011 0.000 0.247 307 V C 2.767 178.970 176.094 0.181 0.000 1.048 307 V CA 2.127 64.514 62.300 0.145 0.000 1.049 307 V CB -0.519 31.468 31.823 0.272 0.000 0.672 307 V HN 0.672 nan 8.190 nan 0.000 0.457 308 S N -0.079 115.699 115.700 0.129 0.000 2.399 308 S HA -0.218 4.245 4.470 -0.011 0.000 0.231 308 S C 1.644 176.269 174.600 0.042 0.000 1.022 308 S CA 1.592 59.836 58.200 0.074 0.000 0.983 308 S CB -0.441 62.672 63.200 -0.145 0.000 0.803 308 S HN 0.619 nan 8.310 nan 0.000 0.480 309 D N 0.849 121.257 120.400 0.014 0.000 2.350 309 D HA -0.011 4.622 4.640 -0.011 0.000 0.216 309 D C 1.757 178.069 176.300 0.021 0.000 0.968 309 D CA 0.423 54.427 54.000 0.006 0.000 0.894 309 D CB -0.208 40.586 40.800 -0.011 0.000 0.909 309 D HN 0.300 nan 8.370 nan 0.000 0.520 310 V N -0.116 119.824 119.914 0.043 0.000 2.759 310 V HA 0.053 4.167 4.120 -0.011 0.000 0.256 310 V C 1.621 177.739 176.094 0.040 0.000 1.080 310 V CA 1.205 63.531 62.300 0.043 0.000 1.101 310 V CB -0.795 31.067 31.823 0.064 0.000 0.698 310 V HN 0.435 nan 8.190 nan 0.000 0.477 311 G N -0.264 108.566 108.800 0.049 0.000 2.445 311 G HA2 -0.273 3.681 3.960 -0.011 0.000 0.212 311 G HA3 -0.273 3.681 3.960 -0.011 0.000 0.212 311 G C 0.637 175.572 174.900 0.059 0.000 1.217 311 G CA 0.237 45.363 45.100 0.042 0.000 1.002 311 G HN 0.240 nan 8.290 nan 0.000 0.574 312 E N 0.362 120.589 120.200 0.045 0.000 2.267 312 E HA -0.013 4.330 4.350 -0.011 0.000 0.197 312 E C 2.544 179.174 176.600 0.050 0.000 0.998 312 E CA 1.939 58.367 56.400 0.047 0.000 0.830 312 E CB -0.339 29.379 29.700 0.030 0.000 0.751 312 E HN 0.941 nan 8.360 nan 0.000 0.491 313 A N 0.400 123.249 122.820 0.048 0.000 2.132 313 A HA 0.181 4.495 4.320 -0.011 0.000 0.213 313 A C 1.439 179.059 177.584 0.060 0.000 1.154 313 A CA 0.542 52.607 52.037 0.046 0.000 0.753 313 A CB 0.103 19.127 19.000 0.039 0.000 0.826 313 A HN 0.225 nan 8.150 nan 0.000 0.469 314 G N 0.907 109.759 108.800 0.087 0.000 2.621 314 G HA2 0.405 4.358 3.960 -0.011 0.000 0.306 314 G HA3 0.405 4.358 3.960 -0.011 0.000 0.306 314 G C 0.748 175.695 174.900 0.078 0.000 0.893 314 G CA 0.003 45.172 45.100 0.115 0.000 1.486 314 G HN 0.624 nan 8.290 nan 0.000 0.477 315 I N 0.719 121.252 120.570 -0.063 0.000 3.059 315 I HA 0.457 4.620 4.170 -0.011 0.000 0.270 315 I C 0.864 176.553 176.117 -0.714 0.000 1.238 315 I CA 0.300 61.465 61.300 -0.224 0.000 1.478 315 I CB 0.183 38.105 38.000 -0.130 0.000 1.097 315 I HN 0.442 nan 8.210 nan 0.000 0.455 316 G N 0.145 108.424 108.800 -0.868 0.000 2.315 316 G HA2 0.454 4.407 3.960 -0.011 0.000 0.294 316 G HA3 0.454 4.407 3.960 -0.011 0.000 0.294 316 G C -1.817 172.805 174.900 -0.463 0.000 1.300 316 G CA -0.372 43.924 45.100 -1.340 0.000 0.843 316 G HN -0.072 nan 8.290 nan 0.000 0.527 317 V N 0.067 119.820 119.914 -0.269 0.000 2.733 317 V HA 0.632 4.745 4.120 -0.011 0.000 0.306 317 V C -1.352 174.748 176.094 0.010 0.000 1.084 317 V CA -0.611 61.738 62.300 0.081 0.000 0.905 317 V CB 1.691 33.698 31.823 0.305 0.000 1.010 317 V HN 0.625 nan 8.190 nan 0.000 0.424 318 F N 3.874 123.888 119.950 0.107 0.000 2.427 318 F HA 0.511 5.031 4.527 -0.012 0.000 0.346 318 F C -0.239 175.731 175.800 0.283 0.000 1.120 318 F CA -0.647 57.452 58.000 0.166 0.000 1.033 318 F CB 1.291 40.346 39.000 0.091 0.000 1.126 318 F HN 0.501 nan 8.300 nan 0.000 0.462 319 Y N 3.261 123.817 120.300 0.427 0.000 2.335 319 Y HA 0.185 4.729 4.550 -0.011 0.000 0.331 319 Y C -0.793 175.387 175.900 0.467 0.000 1.094 319 Y CA -1.193 57.166 58.100 0.432 0.000 1.253 319 Y CB 0.545 39.288 38.460 0.471 0.000 1.203 319 Y HN 0.640 nan 8.280 nan 0.000 0.508 320 W N 7.879 129.352 121.300 0.289 0.000 2.332 320 W HA 0.338 4.991 4.660 -0.011 0.000 0.306 320 W C -0.487 176.370 176.519 0.563 0.000 1.149 320 W CA -0.623 56.969 57.345 0.412 0.000 1.271 320 W CB 0.240 29.935 29.460 0.391 0.000 1.243 320 W HN 0.660 nan 8.180 nan 0.000 0.459 321 E N 5.511 125.605 120.200 -0.176 0.000 2.414 321 E HA -0.204 4.140 4.350 -0.011 0.000 0.173 321 E C -1.944 174.813 176.600 0.262 0.000 1.551 321 E CA 0.593 56.891 56.400 -0.170 0.000 0.661 321 E CB -0.833 28.522 29.700 -0.575 0.000 1.108 321 E HN 0.502 nan 8.360 nan 0.000 0.365 322 P HA 0.098 nan 4.420 nan 0.000 0.249 322 P C 0.417 177.901 177.300 0.307 0.000 1.229 322 P CA 0.718 63.948 63.100 0.216 0.000 0.788 322 P CB 0.596 32.309 31.700 0.022 0.000 1.072 323 A N -1.466 121.482 122.820 0.213 0.000 2.568 323 A HA 0.190 4.503 4.320 -0.011 0.000 0.287 323 A C -0.064 177.703 177.584 0.306 0.000 0.967 323 A CA -0.414 51.748 52.037 0.209 0.000 1.004 323 A CB -0.674 18.149 19.000 -0.295 0.000 1.233 323 A HN 0.084 nan 8.150 nan 0.000 0.513 324 W N 3.453 124.842 121.300 0.148 0.000 1.395 324 W HA 0.341 4.994 4.660 -0.011 0.000 0.451 324 W C 0.245 176.896 176.519 0.220 0.000 0.619 324 W CA -1.379 56.053 57.345 0.145 0.000 2.212 324 W CB -0.590 28.908 29.460 0.063 0.000 1.537 324 W HN 0.467 nan 8.180 nan 0.000 0.275 325 I N 1.551 122.442 120.570 0.536 0.000 3.079 325 I HA 0.402 4.565 4.170 -0.011 0.000 0.295 325 I C -1.645 174.705 176.117 0.388 0.000 1.094 325 I CA -2.215 59.356 61.300 0.452 0.000 1.295 325 I CB 0.074 38.296 38.000 0.370 0.000 1.443 325 I HN -0.092 nan 8.210 nan 0.000 0.607 326 P HA -0.023 nan 4.420 nan 0.000 0.268 326 P C 0.824 178.261 177.300 0.227 0.000 1.205 326 P CA -0.203 63.039 63.100 0.237 0.000 0.771 326 P CB 1.386 33.120 31.700 0.057 0.000 0.858 327 V N 0.489 120.581 119.914 0.297 0.000 2.871 327 V HA 0.301 4.415 4.120 -0.011 0.000 0.256 327 V C 0.857 176.995 176.094 0.073 0.000 1.082 327 V CA 1.376 63.791 62.300 0.192 0.000 1.105 327 V CB -1.088 30.867 31.823 0.221 0.000 0.713 327 V HN 0.772 nan 8.190 nan 0.000 0.473 328 G N -1.158 107.674 108.800 0.053 0.000 2.576 328 G HA2 0.546 4.500 3.960 -0.011 0.000 0.290 328 G HA3 0.546 4.500 3.960 -0.011 0.000 0.290 328 G C -3.564 171.294 174.900 -0.070 0.000 1.442 328 G CA -1.177 43.903 45.100 -0.034 0.000 0.792 328 G HN 0.050 nan 8.290 nan 0.000 0.491 329 P HA 0.245 nan 4.420 nan 0.000 0.268 329 P C 1.030 178.212 177.300 -0.197 0.000 1.208 329 P CA 0.672 63.667 63.100 -0.174 0.000 0.777 329 P CB 0.938 32.503 31.700 -0.225 0.000 0.875 330 A N 2.791 125.555 122.820 -0.092 0.000 1.978 330 A HA -0.236 4.078 4.320 -0.011 0.000 0.220 330 A C 1.821 179.405 177.584 -0.001 0.000 1.170 330 A CA 1.721 53.744 52.037 -0.023 0.000 0.636 330 A CB -1.526 17.472 19.000 -0.002 0.000 0.810 330 A HN 0.793 nan 8.150 nan 0.000 0.448 331 H N -1.234 117.836 119.070 -0.001 0.000 2.524 331 H HA 0.103 4.653 4.556 -0.011 0.000 0.282 331 H C 1.196 176.521 175.328 -0.007 0.000 1.016 331 H CA 1.006 57.055 56.048 0.001 0.000 1.270 331 H CB -0.267 29.496 29.762 0.002 0.000 1.394 331 H HN 0.475 nan 8.280 nan 0.000 0.568 332 R N 0.941 121.208 120.500 -0.388 0.000 2.391 332 R HA 0.163 4.496 4.340 -0.011 0.000 0.249 332 R C 1.969 178.166 176.300 -0.172 0.000 0.957 332 R CA -0.231 55.721 56.100 -0.248 0.000 1.093 332 R CB 0.058 30.170 30.300 -0.313 0.000 1.156 332 R HN 0.253 nan 8.270 nan 0.000 0.526 333 L N 1.145 122.306 121.223 -0.103 0.000 2.095 333 L HA -0.385 3.948 4.340 -0.011 0.000 0.229 333 L C 1.859 178.635 176.870 -0.156 0.000 1.097 333 L CA 1.789 56.586 54.840 -0.071 0.000 0.813 333 L CB -0.075 42.008 42.059 0.040 0.000 0.907 333 L HN 0.325 nan 8.230 nan 0.000 0.445 334 E N -0.473 119.671 120.200 -0.093 0.000 2.072 334 E HA -0.248 4.096 4.350 -0.011 0.000 0.191 334 E C 2.047 178.559 176.600 -0.146 0.000 0.985 334 E CA 1.143 57.491 56.400 -0.086 0.000 0.801 334 E CB -0.165 29.516 29.700 -0.032 0.000 0.750 334 E HN 0.300 nan 8.360 nan 0.000 0.452 335 K N 1.202 121.509 120.400 -0.155 0.000 2.217 335 K HA -0.035 4.278 4.320 -0.011 0.000 0.202 335 K C 1.544 177.982 176.600 -0.269 0.000 1.051 335 K CA 0.714 56.907 56.287 -0.157 0.000 0.952 335 K CB -0.050 32.380 32.500 -0.116 0.000 0.736 335 K HN -0.029 nan 8.250 nan 0.000 0.453 336 N N 0.767 119.203 118.700 -0.440 0.000 2.135 336 N HA -0.095 4.638 4.740 -0.011 0.000 0.186 336 N C 1.307 176.073 175.510 -1.241 0.000 1.027 336 N CA 1.153 53.707 53.050 -0.826 0.000 0.849 336 N CB -0.094 37.795 38.487 -0.997 0.000 1.002 336 N HN 0.230 nan 8.380 nan 0.000 0.425 337 K N 1.053 120.865 120.400 -0.981 0.000 2.113 337 K HA -0.088 4.226 4.320 -0.011 0.000 0.208 337 K C 2.050 178.571 176.600 -0.131 0.000 1.047 337 K CA 1.306 57.352 56.287 -0.402 0.000 0.928 337 K CB -0.185 32.309 32.500 -0.011 0.000 0.716 337 K HN 0.139 nan 8.250 nan 0.000 0.446 338 A N 1.577 124.302 122.820 -0.158 0.000 1.892 338 A HA -0.182 4.131 4.320 -0.011 0.000 0.218 338 A C 2.152 179.733 177.584 -0.004 0.000 1.188 338 A CA 1.462 53.469 52.037 -0.051 0.000 0.631 338 A CB -0.681 18.286 19.000 -0.054 0.000 0.822 338 A HN 0.177 nan 8.150 nan 0.000 0.447 339 L N -2.040 119.155 121.223 -0.046 0.000 2.056 339 L HA -0.187 4.146 4.340 -0.011 0.000 0.207 339 L C 2.730 179.786 176.870 0.311 0.000 1.078 339 L CA 0.978 55.910 54.840 0.154 0.000 0.749 339 L CB -0.622 41.496 42.059 0.098 0.000 0.901 339 L HN 0.566 nan 8.230 nan 0.000 0.433 340 W N 0.637 122.061 121.300 0.206 0.000 2.342 340 W HA -0.182 4.471 4.660 -0.010 0.000 0.297 340 W C 2.544 179.170 176.519 0.179 0.000 1.213 340 W CA 0.985 58.458 57.345 0.214 0.000 1.251 340 W CB -0.815 28.763 29.460 0.196 0.000 1.136 340 W HN 0.219 nan 8.180 nan 0.000 0.526 341 E N -0.361 120.052 120.200 0.354 0.000 2.076 341 E HA -0.102 4.241 4.350 -0.011 0.000 0.190 341 E C 2.212 178.916 176.600 0.173 0.000 0.979 341 E CA 2.009 58.558 56.400 0.248 0.000 0.807 341 E CB -0.373 29.427 29.700 0.168 0.000 0.761 341 E HN -0.059 nan 8.360 nan 0.000 0.454 342 T N -0.720 113.852 114.554 0.029 0.000 2.770 342 T HA -0.098 4.245 4.350 -0.011 0.000 0.263 342 T C 0.794 175.278 174.700 -0.360 0.000 1.039 342 T CA 1.271 63.219 62.100 -0.254 0.000 1.142 342 T CB -0.261 68.275 68.868 -0.554 0.000 0.868 342 T HN 0.205 nan 8.240 nan 0.000 0.435 343 Y N 0.260 120.646 120.300 0.144 0.000 2.458 343 Y HA 0.433 4.977 4.550 -0.011 0.000 0.256 343 Y C 1.773 177.773 175.900 0.167 0.000 1.159 343 Y CA -0.599 57.583 58.100 0.137 0.000 1.261 343 Y CB -0.134 38.405 38.460 0.131 0.000 1.119 343 Y HN 0.285 nan 8.280 nan 0.000 0.524 344 G N 0.622 109.605 108.800 0.305 0.000 2.258 344 G HA2 -0.361 3.592 3.960 -0.011 0.000 0.274 344 G HA3 -0.361 3.592 3.960 -0.011 0.000 0.274 344 G C 1.029 176.150 174.900 0.368 0.000 1.021 344 G CA 0.765 46.041 45.100 0.292 0.000 0.798 344 G HN 0.491 nan 8.290 nan 0.000 0.507 345 S N -1.129 114.842 115.700 0.451 0.000 2.650 345 S HA 0.482 4.946 4.470 -0.011 0.000 0.219 345 S C 1.335 176.303 174.600 0.613 0.000 0.960 345 S CA 0.653 59.138 58.200 0.475 0.000 0.925 345 S CB 0.699 64.174 63.200 0.459 0.000 0.775 345 S HN 1.407 nan 8.310 nan 0.000 0.525 346 G N 0.636 109.713 108.800 0.462 0.000 2.642 346 G HA2 0.408 4.362 3.960 -0.011 0.000 0.291 346 G HA3 0.408 4.362 3.960 -0.011 0.000 0.291 346 G C 0.524 175.701 174.900 0.461 0.000 1.345 346 G CA -0.534 44.632 45.100 0.109 0.000 1.043 346 G HN 0.472 nan 8.290 nan 0.000 0.528 347 W N -0.425 120.913 121.300 0.062 0.000 2.584 347 W HA 0.490 5.143 4.660 -0.011 0.000 0.264 347 W C -0.080 176.840 176.519 0.668 0.000 1.264 347 W CA 0.612 58.172 57.345 0.358 0.000 1.306 347 W CB -0.493 28.890 29.460 -0.128 0.000 1.110 347 W HN 0.737 nan 8.180 nan 0.000 0.606 348 A N 1.029 123.541 122.820 -0.514 0.000 2.599 348 A HA 0.508 4.821 4.320 -0.011 0.000 0.294 348 A C -0.550 176.912 177.584 -0.204 0.000 1.055 348 A CA -0.036 51.743 52.037 -0.429 0.000 0.683 348 A CB 0.725 18.928 19.000 -1.329 0.000 1.278 348 A HN 0.174 nan 8.150 nan 0.000 0.412 349 T N -1.576 112.901 114.554 -0.127 0.000 2.950 349 T HA 0.586 4.930 4.350 -0.011 0.000 0.288 349 T C 1.329 175.722 174.700 -0.512 0.000 1.035 349 T CA 0.278 62.297 62.100 -0.134 0.000 1.028 349 T CB 1.310 70.235 68.868 0.095 0.000 1.109 349 T HN 1.798 nan 8.240 nan 0.000 0.514 350 S N 0.019 115.081 115.700 -1.064 0.000 2.419 350 S HA -0.186 4.277 4.470 -0.011 0.000 0.235 350 S C 1.475 175.635 174.600 -0.733 0.000 1.019 350 S CA 0.843 58.191 58.200 -1.421 0.000 0.982 350 S CB -1.225 61.137 63.200 -1.397 0.000 0.789 350 S HN 0.751 nan 8.310 nan 0.000 0.490 351 Y N 1.829 121.919 120.300 -0.350 0.000 2.574 351 Y HA 0.282 4.825 4.550 -0.011 0.000 0.294 351 Y C 2.419 178.180 175.900 -0.232 0.000 1.142 351 Y CA 0.213 58.199 58.100 -0.191 0.000 1.314 351 Y CB -0.628 37.781 38.460 -0.084 0.000 0.991 351 Y HN 0.447 nan 8.280 nan 0.000 0.555 352 A N -0.449 122.169 122.820 -0.338 0.000 2.307 352 A HA 0.436 4.750 4.320 -0.011 0.000 0.218 352 A C 2.189 179.509 177.584 -0.441 0.000 1.228 352 A CA 0.603 52.154 52.037 -0.810 0.000 0.857 352 A CB -0.662 17.724 19.000 -1.022 0.000 0.897 352 A HN 0.315 nan 8.150 nan 0.000 0.495 353 A N 1.230 123.897 122.820 -0.255 0.000 1.972 353 A HA -0.161 4.152 4.320 -0.011 0.000 0.219 353 A C 1.905 179.432 177.584 -0.094 0.000 1.169 353 A CA 1.591 53.555 52.037 -0.121 0.000 0.635 353 A CB -0.403 18.535 19.000 -0.104 0.000 0.810 353 A HN 0.775 nan 8.150 nan 0.000 0.446 354 E N -1.855 118.282 120.200 -0.106 0.000 2.028 354 E HA -0.244 4.100 4.350 -0.011 0.000 0.191 354 E C 1.991 178.576 176.600 -0.025 0.000 0.988 354 E CA 1.463 57.839 56.400 -0.039 0.000 0.799 354 E CB -0.606 29.105 29.700 0.017 0.000 0.755 354 E HN 0.606 nan 8.360 nan 0.000 0.447 355 Y N 1.429 121.570 120.300 -0.264 0.000 2.263 355 Y HA -0.030 4.513 4.550 -0.011 0.000 0.292 355 Y C 0.433 176.253 175.900 -0.133 0.000 1.130 355 Y CA 1.473 59.439 58.100 -0.222 0.000 1.179 355 Y CB 0.448 38.649 38.460 -0.433 0.000 0.998 355 Y HN 0.047 nan 8.280 nan 0.000 0.532 356 D N 0.086 120.442 120.400 -0.073 0.000 2.443 356 D HA 0.195 4.828 4.640 -0.011 0.000 0.281 356 D C -2.056 174.266 176.300 0.036 0.000 1.210 356 D CA -2.473 51.529 54.000 0.003 0.000 0.875 356 D CB 0.893 41.811 40.800 0.196 0.000 1.125 356 D HN 0.053 nan 8.370 nan 0.000 0.503 357 P HA -0.169 nan 4.420 nan 0.000 0.215 357 P C 0.762 178.095 177.300 0.056 0.000 1.157 357 P CA 1.249 64.360 63.100 0.019 0.000 0.863 357 P CB 0.655 32.351 31.700 -0.006 0.000 0.787 358 E N -0.080 120.154 120.200 0.057 0.000 2.047 358 E HA -0.144 4.200 4.350 -0.011 0.000 0.191 358 E C 1.911 178.596 176.600 0.141 0.000 0.987 358 E CA 1.401 57.843 56.400 0.071 0.000 0.799 358 E CB -0.878 28.854 29.700 0.053 0.000 0.752 358 E HN 0.304 nan 8.360 nan 0.000 0.449 359 D N -0.322 120.208 120.400 0.217 0.000 2.458 359 D HA 0.143 4.776 4.640 -0.011 0.000 0.252 359 D C 1.880 178.513 176.300 0.555 0.000 1.221 359 D CA 1.349 55.573 54.000 0.374 0.000 0.985 359 D CB -0.448 40.553 40.800 0.336 0.000 1.050 359 D HN 0.074 nan 8.370 nan 0.000 0.411 360 A N 0.273 123.463 122.820 0.617 0.000 1.986 360 A HA -0.076 4.237 4.320 -0.011 0.000 0.220 360 A C 2.278 180.117 177.584 0.425 0.000 1.171 360 A CA 2.405 54.780 52.037 0.564 0.000 0.640 360 A CB -1.495 17.688 19.000 0.305 0.000 0.811 360 A HN 0.399 nan 8.150 nan 0.000 0.451 361 G N 0.478 109.447 108.800 0.281 0.000 2.476 361 G HA2 -0.303 3.650 3.960 -0.011 0.000 0.218 361 G HA3 -0.303 3.650 3.960 -0.011 0.000 0.218 361 G C 1.477 176.551 174.900 0.290 0.000 1.164 361 G CA 1.312 46.543 45.100 0.219 0.000 0.768 361 G HN 0.770 nan 8.290 nan 0.000 0.560 362 K N -1.708 118.790 120.400 0.162 0.000 2.373 362 K HA 0.253 4.566 4.320 -0.011 0.000 0.202 362 K C 1.005 177.463 176.600 -0.237 0.000 1.025 362 K CA -0.419 55.817 56.287 -0.085 0.000 1.115 362 K CB 0.080 32.423 32.500 -0.261 0.000 0.858 362 K HN 0.507 nan 8.250 nan 0.000 0.525 363 W N 1.477 122.901 121.300 0.206 0.000 2.555 363 W HA 0.257 4.911 4.660 -0.010 0.000 0.324 363 W C -0.088 176.723 176.519 0.487 0.000 0.973 363 W CA -1.230 56.274 57.345 0.266 0.000 1.481 363 W CB 0.588 30.239 29.460 0.319 0.000 1.064 363 W HN -0.042 nan 8.180 nan 0.000 0.543 364 F N 1.289 121.595 119.950 0.593 0.000 2.650 364 F HA 0.447 4.968 4.527 -0.011 0.000 0.355 364 F C 0.668 176.646 175.800 0.296 0.000 1.163 364 F CA 0.905 59.034 58.000 0.215 0.000 1.374 364 F CB -0.278 38.692 39.000 -0.049 0.000 1.065 364 F HN -0.026 nan 8.300 nan 0.000 0.616 365 G N 1.223 110.099 108.800 0.127 0.000 2.566 365 G HA2 0.445 4.398 3.960 -0.011 0.000 0.138 365 G HA3 0.445 4.398 3.960 -0.011 0.000 0.138 365 G C -0.285 174.010 174.900 -1.009 0.000 1.133 365 G CA -0.260 44.739 45.100 -0.169 0.000 1.037 365 G HN 1.134 nan 8.290 nan 0.000 0.491 366 G N -0.547 106.931 108.800 -2.203 0.000 2.773 366 G HA2 0.507 4.461 3.960 -0.011 0.000 0.186 366 G HA3 0.507 4.461 3.960 -0.011 0.000 0.186 366 G C 0.320 174.604 174.900 -1.027 0.000 1.411 366 G CA 0.987 44.649 45.100 -2.396 0.000 1.054 366 G HN 1.451 nan 8.290 nan 0.000 0.579 367 S N -0.533 114.771 115.700 -0.661 0.000 2.528 367 S HA 0.441 4.905 4.470 -0.011 0.000 0.277 367 S C 0.970 175.317 174.600 -0.420 0.000 1.297 367 S CA 0.227 58.033 58.200 -0.657 0.000 1.052 367 S CB 1.060 64.002 63.200 -0.430 0.000 0.917 367 S HN 1.002 nan 8.310 nan 0.000 0.492 368 A N 3.652 126.176 122.820 -0.493 0.000 2.348 368 A HA 0.330 4.643 4.320 -0.011 0.000 0.224 368 A C 1.019 178.457 177.584 -0.243 0.000 1.227 368 A CA 0.373 52.224 52.037 -0.311 0.000 0.885 368 A CB -0.058 18.686 19.000 -0.428 0.000 0.933 368 A HN 1.502 nan 8.150 nan 0.000 0.506 369 V N -2.930 116.852 119.914 -0.219 0.000 3.261 369 V HA 0.145 4.259 4.120 -0.011 0.000 0.330 369 V C 0.734 176.903 176.094 0.125 0.000 1.461 369 V CA 0.557 62.845 62.300 -0.020 0.000 1.127 369 V CB -0.483 31.399 31.823 0.098 0.000 1.044 369 V HN 0.353 nan 8.190 nan 0.000 0.499 370 D N 2.150 122.621 120.400 0.118 0.000 2.228 370 D HA -0.275 4.359 4.640 -0.011 0.000 0.203 370 D C 1.500 178.091 176.300 0.485 0.000 0.988 370 D CA 1.937 56.137 54.000 0.332 0.000 0.864 370 D CB -0.553 40.414 40.800 0.279 0.000 0.928 370 D HN 0.647 nan 8.370 nan 0.000 0.469 371 N N 0.114 118.985 118.700 0.286 0.000 2.383 371 N HA -0.096 4.638 4.740 -0.011 0.000 0.192 371 N C 0.651 176.231 175.510 0.116 0.000 1.141 371 N CA 0.245 53.342 53.050 0.078 0.000 0.851 371 N CB -0.051 38.385 38.487 -0.086 0.000 0.976 371 N HN 0.391 nan 8.380 nan 0.000 0.465 372 Q N -0.528 119.469 119.800 0.327 0.000 2.171 372 Q HA 0.372 4.705 4.340 -0.011 0.000 0.218 372 Q C -0.000 176.336 176.000 0.560 0.000 0.822 372 Q CA -0.386 55.678 55.803 0.436 0.000 0.987 372 Q CB 1.196 30.161 28.738 0.377 0.000 1.144 372 Q HN 0.396 nan 8.270 nan 0.000 0.494 373 A N 0.589 123.725 122.820 0.528 0.000 2.296 373 A HA 0.345 4.658 4.320 -0.011 0.000 0.264 373 A C 0.541 178.218 177.584 0.155 0.000 1.097 373 A CA -0.203 52.073 52.037 0.399 0.000 0.811 373 A CB 0.324 19.596 19.000 0.453 0.000 1.072 373 A HN 0.388 nan 8.150 nan 0.000 0.495 374 L N -0.413 120.829 121.223 0.032 0.000 2.818 374 L HA 0.316 4.649 4.340 -0.011 0.000 0.243 374 L C -1.131 175.445 176.870 -0.490 0.000 1.185 374 L CA 0.145 54.809 54.840 -0.292 0.000 0.988 374 L CB -0.475 41.348 42.059 -0.393 0.000 1.292 374 L HN 0.516 nan 8.230 nan 0.000 0.519 375 F N -0.516 119.358 119.950 -0.126 0.000 2.588 375 F HA 0.314 4.834 4.527 -0.011 0.000 0.314 375 F C 0.246 175.962 175.800 -0.140 0.000 1.069 375 F CA -1.592 56.371 58.000 -0.061 0.000 0.931 375 F CB 1.293 40.395 39.000 0.169 0.000 1.260 375 F HN -0.052 nan 8.300 nan 0.000 0.465 376 D N -0.032 120.380 120.400 0.021 0.000 2.398 376 D HA 0.109 4.742 4.640 -0.011 0.000 0.247 376 D C 0.565 176.941 176.300 0.126 0.000 1.227 376 D CA -0.299 53.650 54.000 -0.085 0.000 0.980 376 D CB 0.369 41.107 40.800 -0.103 0.000 1.106 376 D HN 0.266 nan 8.370 nan 0.000 0.493 377 F N -0.995 119.077 119.950 0.204 0.000 2.605 377 F HA 0.000 4.521 4.527 -0.011 0.000 0.296 377 F C 1.580 177.429 175.800 0.082 0.000 1.146 377 F CA 0.607 58.703 58.000 0.159 0.000 1.478 377 F CB -0.597 38.491 39.000 0.148 0.000 1.107 377 F HN 0.211 nan 8.300 nan 0.000 0.600 378 K N -0.544 119.977 120.400 0.202 0.000 2.414 378 K HA 0.348 4.661 4.320 -0.011 0.000 0.204 378 K C 1.522 178.152 176.600 0.050 0.000 1.026 378 K CA 0.630 56.969 56.287 0.087 0.000 1.108 378 K CB 0.422 32.938 32.500 0.027 0.000 0.855 378 K HN 0.241 nan 8.250 nan 0.000 0.517 379 G N 2.097 110.925 108.800 0.047 0.000 2.179 379 G HA2 -0.313 3.640 3.960 -0.011 0.000 0.260 379 G HA3 -0.313 3.640 3.960 -0.011 0.000 0.260 379 G C 0.068 175.225 174.900 0.428 0.000 0.977 379 G CA 0.040 45.144 45.100 0.007 0.000 0.641 379 G HN 0.294 nan 8.290 nan 0.000 0.533 380 R N 1.607 122.285 120.500 0.298 0.000 2.308 380 R HA 0.423 4.756 4.340 -0.011 0.000 0.305 380 R C -2.103 174.338 176.300 0.235 0.000 1.053 380 R CA -1.651 54.603 56.100 0.256 0.000 0.957 380 R CB 1.101 31.415 30.300 0.022 0.000 1.022 380 R HN 0.150 nan 8.270 nan 0.000 0.461 381 P HA -0.020 nan 4.420 nan 0.000 0.268 381 P C -0.598 176.480 177.300 -0.370 0.000 1.205 381 P CA 0.251 63.089 63.100 -0.436 0.000 0.771 381 P CB 0.732 32.163 31.700 -0.449 0.000 0.858 382 L N 5.375 126.306 121.223 -0.488 0.000 2.399 382 L HA 0.255 4.589 4.340 -0.011 0.000 0.266 382 L C -0.677 175.962 176.870 -0.386 0.000 1.114 382 L CA -2.091 52.510 54.840 -0.398 0.000 0.804 382 L CB 0.717 42.482 42.059 -0.490 0.000 1.146 382 L HN 0.248 nan 8.230 nan 0.000 0.451 383 P HA -0.167 nan 4.420 nan 0.000 0.221 383 P C 1.256 178.413 177.300 -0.237 0.000 1.145 383 P CA 1.211 64.149 63.100 -0.270 0.000 0.795 383 P CB 0.055 31.698 31.700 -0.096 0.000 0.775 384 S N -0.638 114.931 115.700 -0.218 0.000 2.507 384 S HA -0.108 4.356 4.470 -0.011 0.000 0.235 384 S C 1.831 176.271 174.600 -0.267 0.000 0.988 384 S CA 0.466 58.556 58.200 -0.182 0.000 0.944 384 S CB -1.401 61.709 63.200 -0.149 0.000 0.762 384 S HN 0.030 nan 8.310 nan 0.000 0.526 385 L N 1.863 122.876 121.223 -0.350 0.000 2.275 385 L HA 0.075 4.409 4.340 -0.011 0.000 0.215 385 L C 1.908 178.677 176.870 -0.167 0.000 1.119 385 L CA 1.589 56.240 54.840 -0.314 0.000 0.790 385 L CB -0.918 40.876 42.059 -0.442 0.000 0.919 385 L HN 0.420 nan 8.230 nan 0.000 0.443 386 H N -2.323 116.586 119.070 -0.268 0.000 2.563 386 H HA -0.051 4.499 4.556 -0.011 0.000 0.272 386 H C 2.205 177.250 175.328 -0.473 0.000 1.005 386 H CA 0.432 56.221 56.048 -0.432 0.000 1.171 386 H CB 0.387 29.831 29.762 -0.530 0.000 1.351 386 H HN 0.289 nan 8.280 nan 0.000 0.602 387 V N 0.345 120.123 119.914 -0.227 0.000 2.490 387 V HA -0.268 3.845 4.120 -0.011 0.000 0.250 387 V C 1.584 177.523 176.094 -0.258 0.000 1.061 387 V CA 1.634 63.783 62.300 -0.252 0.000 1.064 387 V CB -0.534 31.070 31.823 -0.365 0.000 0.670 387 V HN 0.315 nan 8.190 nan 0.000 0.461 388 F N 0.385 120.291 119.950 -0.074 0.000 2.216 388 F HA -0.124 4.396 4.527 -0.012 0.000 0.300 388 F C 2.462 178.218 175.800 -0.073 0.000 1.085 388 F CA 1.820 59.791 58.000 -0.047 0.000 1.326 388 F CB -0.545 38.434 39.000 -0.035 0.000 1.027 388 F HN 0.260 nan 8.300 nan 0.000 0.497 389 Q N -1.375 118.420 119.800 -0.008 0.000 2.084 389 Q HA -0.109 4.225 4.340 -0.011 0.000 0.194 389 Q C 1.974 177.970 176.000 -0.006 0.000 0.969 389 Q CA 0.973 56.731 55.803 -0.075 0.000 0.829 389 Q CB -0.495 28.082 28.738 -0.268 0.000 0.904 389 Q HN 0.305 nan 8.270 nan 0.000 0.464 390 Y N 0.880 121.151 120.300 -0.048 0.000 2.446 390 Y HA -0.179 4.364 4.550 -0.012 0.000 0.287 390 Y C 2.334 178.174 175.900 -0.101 0.000 1.159 390 Y CA 0.717 58.765 58.100 -0.086 0.000 1.297 390 Y CB -1.217 37.177 38.460 -0.110 0.000 0.974 390 Y HN 0.083 nan 8.280 nan 0.000 0.557 391 V N -2.462 117.480 119.914 0.046 0.000 2.626 391 V HA -0.179 3.935 4.120 -0.011 0.000 0.252 391 V C 1.730 177.801 176.094 -0.038 0.000 1.067 391 V CA 2.007 64.286 62.300 -0.034 0.000 1.081 391 V CB -0.369 31.408 31.823 -0.076 0.000 0.686 391 V HN 0.202 nan 8.190 nan 0.000 0.468 392 D N 1.340 121.739 120.400 -0.002 0.000 2.149 392 D HA -0.082 4.552 4.640 -0.011 0.000 0.201 392 D C 2.335 178.633 176.300 -0.004 0.000 0.972 392 D CA 2.277 56.272 54.000 -0.008 0.000 0.835 392 D CB 0.087 40.896 40.800 0.014 0.000 0.966 392 D HN 0.769 nan 8.370 nan 0.000 0.476 393 T N -3.029 111.535 114.554 0.017 0.000 3.098 393 T HA 0.449 4.792 4.350 -0.011 0.000 0.246 393 T C 1.082 175.765 174.700 -0.028 0.000 0.983 393 T CA 0.588 62.690 62.100 0.003 0.000 1.094 393 T CB 1.434 70.316 68.868 0.024 0.000 1.035 393 T HN 0.307 nan 8.240 nan 0.000 0.456 394 G N 1.224 110.002 108.800 -0.037 0.000 2.479 394 G HA2 0.244 4.197 3.960 -0.011 0.000 0.686 394 G HA3 0.244 4.197 3.960 -0.011 0.000 0.686 394 G C -0.413 174.338 174.900 -0.249 0.000 1.295 394 G CA -0.474 44.549 45.100 -0.128 0.000 0.922 394 G HN 1.044 nan 8.290 nan 0.000 0.582 395 T N -0.445 113.893 114.554 -0.359 0.000 2.845 395 T HA 0.629 4.973 4.350 -0.011 0.000 0.288 395 T C -0.723 173.854 174.700 -0.205 0.000 0.980 395 T CA -0.685 61.116 62.100 -0.498 0.000 1.071 395 T CB 1.647 70.247 68.868 -0.447 0.000 0.941 395 T HN 0.397 nan 8.240 nan 0.000 0.487 396 P HA 0.113 nan 4.420 nan 0.000 0.217 396 P C 0.315 177.588 177.300 -0.045 0.000 1.151 396 P CA 1.981 65.027 63.100 -0.089 0.000 0.849 396 P CB -0.134 31.517 31.700 -0.082 0.000 0.787 397 F N 0.000 119.926 119.950 -0.039 0.000 2.286 397 F HA 0.000 4.520 4.527 -0.011 0.000 0.279 397 F CA 0.000 nan 58.000 nan 0.000 1.383 397 F CB 0.000 nan 39.000 nan 0.000 1.145 397 F HN 0.000 nan 8.300 nan 0.000 0.574