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 1t6k_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHNYVIIDAF ASVPLEGNPV AVFFDADDLP PAQMQRIARE MNLSESTFVL DATA SEQUENCE KPRNGGDALI RIFTPVNELP FAGHPLLGTA IALGAHTDNH RLYLETQMGT DATA SEQUENCE IAFELERQNG SVIAASMDQP IPTWTALGRD AELLKALGIS DSTFPIEIYH DATA SEQUENCE NGPRHVFVGL PSIDALSALH PDHRALSNFH DMAINCFAGA GRRWRSRMFS DATA SEQUENCE PAYGVVEDAA TGSAAGPLAI HLARHGQIEF GQPVEILQGV EIGRPSLMFA DATA SEQUENCE KAEGRAEQLT RVEVSGNGVT FGRGTIVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.168 176.300 -0.221 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.543 32.600 -0.095 0.000 1.302 2 H N 1.928 121.120 119.070 0.203 0.000 2.600 2 H HA 0.614 5.170 4.556 0.000 0.000 0.357 2 H C -1.091 174.430 175.328 0.321 0.000 1.106 2 H CA -0.558 55.661 56.048 0.284 0.000 1.193 2 H CB 1.091 31.076 29.762 0.372 0.000 1.594 2 H HN 0.141 nan 8.280 nan 0.000 0.526 3 N N 2.062 120.997 118.700 0.393 0.000 2.529 3 N HA 0.151 4.891 4.740 0.000 0.000 0.278 3 N C -0.884 174.829 175.510 0.339 0.000 1.146 3 N CA -0.178 53.056 53.050 0.307 0.000 0.980 3 N CB 1.366 40.012 38.487 0.266 0.000 1.124 3 N HN 0.596 nan 8.380 nan 0.000 0.458 4 Y N -1.878 118.420 120.300 -0.004 0.000 2.581 4 Y HA 0.739 5.289 4.550 0.000 0.000 0.345 4 Y C -1.081 174.700 175.900 -0.198 0.000 1.036 4 Y CA -1.215 56.657 58.100 -0.381 0.000 1.042 4 Y CB 0.850 38.652 38.460 -1.096 0.000 1.289 4 Y HN 0.195 nan 8.280 nan 0.000 0.471 5 V N 3.549 123.346 119.914 -0.195 0.000 2.914 5 V HA 0.625 4.746 4.120 0.000 0.000 0.314 5 V C -1.123 174.958 176.094 -0.021 0.000 1.084 5 V CA -1.244 60.990 62.300 -0.110 0.000 0.963 5 V CB 2.014 33.838 31.823 0.002 0.000 1.025 5 V HN 0.788 nan 8.190 nan 0.000 0.432 6 I N 6.450 127.058 120.570 0.062 0.000 2.330 6 I HA 0.446 4.616 4.170 0.000 0.000 0.289 6 I C -0.608 175.570 176.117 0.103 0.000 1.001 6 I CA -0.349 61.022 61.300 0.118 0.000 1.193 6 I CB 1.321 39.492 38.000 0.286 0.000 1.345 6 I HN 0.310 nan 8.210 nan 0.000 0.461 7 I N 5.062 125.658 120.570 0.042 0.000 2.378 7 I HA 0.250 4.420 4.170 0.000 0.000 0.291 7 I C -0.340 175.799 176.117 0.036 0.000 0.992 7 I CA -0.571 60.748 61.300 0.032 0.000 1.154 7 I CB 1.507 39.492 38.000 -0.024 0.000 1.315 7 I HN 0.459 nan 8.210 nan 0.000 0.448 8 D N 5.977 126.404 120.400 0.044 0.000 2.352 8 D HA 0.367 5.007 4.640 0.000 0.000 0.245 8 D C 0.321 176.622 176.300 0.002 0.000 1.224 8 D CA 0.032 54.039 54.000 0.012 0.000 0.879 8 D CB 1.592 42.401 40.800 0.014 0.000 1.057 8 D HN 0.574 nan 8.370 nan 0.000 0.491 9 A N 2.043 124.862 122.820 -0.001 0.000 2.316 9 A HA 0.471 4.791 4.320 0.000 0.000 0.284 9 A C 0.097 177.700 177.584 0.032 0.000 1.115 9 A CA -0.407 51.590 52.037 -0.067 0.000 0.812 9 A CB 0.085 19.060 19.000 -0.042 0.000 1.064 9 A HN 0.535 nan 8.150 nan 0.000 0.489 10 F N -1.476 118.496 119.950 0.037 0.000 3.074 10 F HA -0.129 4.398 4.527 0.000 0.000 0.289 10 F C 0.692 176.497 175.800 0.009 0.000 0.863 10 F CA 1.129 59.144 58.000 0.025 0.000 1.121 10 F CB -1.754 37.238 39.000 -0.013 0.000 1.169 10 F HN 1.147 nan 8.300 nan 0.000 0.570 11 A N -0.525 122.368 122.820 0.121 0.000 2.572 11 A HA 0.797 5.117 4.320 0.000 0.000 0.295 11 A C 0.579 178.204 177.584 0.068 0.000 1.072 11 A CA 0.086 52.175 52.037 0.087 0.000 0.691 11 A CB 1.212 20.245 19.000 0.055 0.000 1.291 11 A HN 0.595 nan 8.150 nan 0.000 0.404 12 S N -0.558 115.181 115.700 0.066 0.000 2.559 12 S HA 0.380 4.851 4.470 0.000 0.000 0.226 12 S C -0.059 174.569 174.600 0.047 0.000 1.000 12 S CA 0.123 58.355 58.200 0.053 0.000 0.948 12 S CB 0.051 63.285 63.200 0.056 0.000 0.870 12 S HN 0.771 nan 8.310 nan 0.000 0.497 13 V N 3.524 123.468 119.914 0.050 0.000 2.487 13 V HA 0.501 4.621 4.120 0.000 0.000 0.298 13 V C -2.701 173.431 176.094 0.065 0.000 1.028 13 V CA -2.216 60.115 62.300 0.051 0.000 0.860 13 V CB 1.691 33.539 31.823 0.042 0.000 0.991 13 V HN 0.108 nan 8.190 nan 0.000 0.427 14 P HA 0.271 nan 4.420 nan 0.000 0.267 14 P C 0.664 178.029 177.300 0.108 0.000 1.200 14 P CA 0.269 63.469 63.100 0.166 0.000 0.772 14 P CB 0.324 32.181 31.700 0.263 0.000 0.855 15 L N -1.974 119.262 121.223 0.020 0.000 5.044 15 L HA -0.240 4.100 4.340 0.000 0.000 0.412 15 L C 0.633 177.465 176.870 -0.063 0.000 0.971 15 L CA 0.957 55.744 54.840 -0.088 0.000 1.411 15 L CB -1.410 40.633 42.059 -0.025 0.000 1.884 15 L HN 0.492 nan 8.230 nan 0.000 0.631 16 E N -0.159 120.026 120.200 -0.025 0.000 2.446 16 E HA 0.601 4.951 4.350 0.000 0.000 0.251 16 E C 0.983 177.567 176.600 -0.027 0.000 1.087 16 E CA -0.154 56.233 56.400 -0.022 0.000 0.937 16 E CB 0.958 30.661 29.700 0.005 0.000 1.254 16 E HN 0.128 nan 8.360 nan 0.000 0.479 17 G N 1.148 109.938 108.800 -0.016 0.000 2.575 17 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 17 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 17 G C -0.420 174.435 174.900 -0.076 0.000 1.264 17 G CA 0.181 45.279 45.100 -0.004 0.000 0.935 17 G HN 0.634 nan 8.290 nan 0.000 0.568 18 N N 1.318 119.952 118.700 -0.110 0.000 2.504 18 N HA 0.553 5.293 4.740 0.000 0.000 0.280 18 N C -2.895 172.496 175.510 -0.199 0.000 1.052 18 N CA -1.616 51.269 53.050 -0.275 0.000 0.887 18 N CB 2.408 40.511 38.487 -0.640 0.000 1.323 18 N HN 0.378 nan 8.380 nan 0.000 0.509 19 P HA 0.076 nan 4.420 nan 0.000 0.275 19 P C -1.110 176.246 177.300 0.094 0.000 1.228 19 P CA -0.197 62.888 63.100 -0.026 0.000 0.786 19 P CB 1.556 33.207 31.700 -0.082 0.000 0.927 20 V N 1.471 121.436 119.914 0.085 0.000 2.841 20 V HA 0.758 4.878 4.120 0.000 0.000 0.310 20 V C -1.127 174.951 176.094 -0.027 0.000 1.090 20 V CA -1.066 61.269 62.300 0.058 0.000 0.930 20 V CB 1.940 33.781 31.823 0.031 0.000 1.014 20 V HN 0.696 nan 8.190 nan 0.000 0.425 21 A N 5.539 128.317 122.820 -0.070 0.000 2.290 21 A HA 0.801 5.121 4.320 0.000 0.000 0.310 21 A C -0.808 176.572 177.584 -0.341 0.000 1.202 21 A CA -0.447 51.472 52.037 -0.195 0.000 0.837 21 A CB 1.235 20.105 19.000 -0.217 0.000 1.139 21 A HN 1.132 nan 8.150 nan 0.000 0.509 22 V N 3.038 122.657 119.914 -0.491 0.000 2.409 22 V HA 0.409 4.529 4.120 0.000 0.000 0.291 22 V C -1.075 174.490 176.094 -0.882 0.000 1.020 22 V CA -0.210 61.736 62.300 -0.590 0.000 0.848 22 V CB 0.963 32.445 31.823 -0.567 0.000 0.990 22 V HN 0.727 nan 8.190 nan 0.000 0.430 23 F N 4.654 124.217 119.950 -0.645 0.000 2.411 23 F HA 0.629 5.156 4.527 0.000 0.000 0.352 23 F C 0.043 175.654 175.800 -0.316 0.000 1.123 23 F CA -0.473 57.270 58.000 -0.428 0.000 1.044 23 F CB 1.091 39.807 39.000 -0.474 0.000 1.135 23 F HN 0.311 nan 8.300 nan 0.000 0.461 24 F N 1.867 121.955 119.950 0.230 0.000 2.371 24 F HA 0.241 4.768 4.527 0.000 0.000 0.329 24 F C 0.687 176.676 175.800 0.315 0.000 1.107 24 F CA -1.000 57.135 58.000 0.226 0.000 1.137 24 F CB 0.375 39.494 39.000 0.198 0.000 1.214 24 F HN 0.479 nan 8.300 nan 0.000 0.536 25 D N 0.716 121.395 120.400 0.464 0.000 2.697 25 D HA -0.186 4.454 4.640 0.000 0.000 0.238 25 D C 0.541 177.094 176.300 0.421 0.000 1.152 25 D CA 0.829 55.045 54.000 0.359 0.000 0.666 25 D CB -0.936 40.037 40.800 0.289 0.000 1.037 25 D HN 0.660 nan 8.370 nan 0.000 0.423 26 A N -0.124 122.906 122.820 0.351 0.000 2.345 26 A HA 0.009 4.329 4.320 0.000 0.000 0.225 26 A C 1.717 179.413 177.584 0.185 0.000 1.243 26 A CA -0.019 52.184 52.037 0.277 0.000 0.875 26 A CB 0.324 19.513 19.000 0.315 0.000 0.929 26 A HN 0.203 nan 8.150 nan 0.000 0.502 27 D N 1.407 121.920 120.400 0.188 0.000 2.221 27 D HA -0.174 4.466 4.640 0.000 0.000 0.204 27 D C 0.711 177.070 176.300 0.099 0.000 0.982 27 D CA 1.508 55.582 54.000 0.124 0.000 0.857 27 D CB -0.090 40.779 40.800 0.116 0.000 0.934 27 D HN 0.737 nan 8.370 nan 0.000 0.475 28 D N 0.401 120.886 120.400 0.143 0.000 2.340 28 D HA -0.059 4.581 4.640 0.000 0.000 0.220 28 D C 0.698 177.042 176.300 0.073 0.000 1.039 28 D CA -0.012 54.057 54.000 0.115 0.000 0.866 28 D CB -0.033 40.855 40.800 0.148 0.000 0.913 28 D HN 0.194 nan 8.370 nan 0.000 0.523 29 L N 1.581 122.814 121.223 0.016 0.000 2.257 29 L HA 0.368 4.708 4.340 0.000 0.000 0.290 29 L C -2.279 174.501 176.870 -0.149 0.000 1.044 29 L CA -1.979 52.792 54.840 -0.116 0.000 0.810 29 L CB 1.363 43.253 42.059 -0.282 0.000 1.193 29 L HN -0.312 nan 8.230 nan 0.000 0.425 30 P HA 0.091 nan 4.420 nan 0.000 0.269 30 P C -1.974 175.193 177.300 -0.221 0.000 1.215 30 P CA -1.150 61.872 63.100 -0.129 0.000 0.780 30 P CB 0.141 31.785 31.700 -0.094 0.000 0.898 31 P HA -0.165 nan 4.420 nan 0.000 0.220 31 P C 1.036 178.165 177.300 -0.285 0.000 1.148 31 P CA 1.419 64.400 63.100 -0.198 0.000 0.803 31 P CB -0.329 31.384 31.700 0.022 0.000 0.782 32 A N -0.009 122.698 122.820 -0.188 0.000 1.933 32 A HA -0.199 4.121 4.320 0.000 0.000 0.218 32 A C 2.388 179.811 177.584 -0.269 0.000 1.175 32 A CA 1.387 53.315 52.037 -0.181 0.000 0.628 32 A CB -1.086 17.850 19.000 -0.105 0.000 0.814 32 A HN 0.072 nan 8.150 nan 0.000 0.444 33 Q N -0.724 118.896 119.800 -0.300 0.000 2.083 33 Q HA -0.030 4.311 4.340 0.000 0.000 0.198 33 Q C 2.187 177.865 176.000 -0.538 0.000 0.969 33 Q CA 1.393 56.998 55.803 -0.330 0.000 0.838 33 Q CB -0.401 28.175 28.738 -0.271 0.000 0.900 33 Q HN 0.782 nan 8.270 nan 0.000 0.436 34 M N 0.175 119.280 119.600 -0.825 0.000 2.108 34 M HA -0.246 4.235 4.480 0.000 0.000 0.261 34 M C 2.197 177.749 176.300 -1.247 0.000 1.066 34 M CA 1.632 56.043 55.300 -1.481 0.000 1.107 34 M CB -0.290 31.066 32.600 -2.074 0.000 1.356 34 M HN 0.074 nan 8.290 nan 0.000 0.406 35 Q N 0.829 119.992 119.800 -1.062 0.000 2.084 35 Q HA -0.124 4.216 4.340 0.000 0.000 0.202 35 Q C 1.850 177.659 176.000 -0.317 0.000 0.978 35 Q CA 1.858 57.291 55.803 -0.618 0.000 0.844 35 Q CB -0.138 28.426 28.738 -0.290 0.000 0.898 35 Q HN 0.374 nan 8.270 nan 0.000 0.426 36 R N -0.500 119.825 120.500 -0.291 0.000 2.096 36 R HA -0.060 4.280 4.340 0.000 0.000 0.235 36 R C 2.334 178.529 176.300 -0.175 0.000 1.127 36 R CA 1.527 57.516 56.100 -0.185 0.000 0.968 36 R CB -0.366 29.836 30.300 -0.164 0.000 0.861 36 R HN 0.346 nan 8.270 nan 0.000 0.440 37 I N 0.345 120.766 120.570 -0.247 0.000 2.252 37 I HA -0.216 3.955 4.170 0.000 0.000 0.245 37 I C 2.551 178.591 176.117 -0.129 0.000 1.102 37 I CA 1.045 62.209 61.300 -0.227 0.000 1.385 37 I CB -0.328 37.446 38.000 -0.376 0.000 1.064 37 I HN 0.180 nan 8.210 nan 0.000 0.414 38 A N 0.778 123.550 122.820 -0.078 0.000 1.933 38 A HA -0.249 4.071 4.320 0.000 0.000 0.218 38 A C 2.426 180.022 177.584 0.020 0.000 1.175 38 A CA 1.746 53.808 52.037 0.041 0.000 0.628 38 A CB -0.635 18.449 19.000 0.140 0.000 0.814 38 A HN 0.358 nan 8.150 nan 0.000 0.444 39 R N -0.275 120.214 120.500 -0.019 0.000 2.081 39 R HA -0.206 4.134 4.340 0.000 0.000 0.235 39 R C 2.140 178.436 176.300 -0.007 0.000 1.131 39 R CA 1.923 58.019 56.100 -0.006 0.000 0.960 39 R CB -0.264 30.023 30.300 -0.021 0.000 0.856 39 R HN 0.563 nan 8.270 nan 0.000 0.436 40 E N 0.203 120.387 120.200 -0.027 0.000 2.058 40 E HA -0.194 4.156 4.350 0.000 0.000 0.194 40 E C 1.841 178.439 176.600 -0.003 0.000 0.997 40 E CA 1.852 58.240 56.400 -0.020 0.000 0.801 40 E CB -0.017 29.660 29.700 -0.040 0.000 0.746 40 E HN 0.258 nan 8.360 nan 0.000 0.450 41 M N 0.173 119.775 119.600 0.003 0.000 2.229 41 M HA -0.052 4.429 4.480 0.000 0.000 0.264 41 M C 1.272 177.587 176.300 0.024 0.000 1.063 41 M CA 1.246 56.556 55.300 0.017 0.000 1.114 41 M CB -1.142 31.486 32.600 0.047 0.000 1.387 41 M HN 0.388 nan 8.290 nan 0.000 0.420 42 N N 0.646 119.364 118.700 0.029 0.000 2.732 42 N HA -0.186 4.555 4.740 0.000 0.000 0.250 42 N C -0.581 174.952 175.510 0.038 0.000 1.097 42 N CA -0.085 52.985 53.050 0.033 0.000 0.812 42 N CB -0.671 37.831 38.487 0.025 0.000 1.148 42 N HN 0.285 nan 8.380 nan 0.000 0.572 43 L N 0.670 121.919 121.223 0.044 0.000 2.464 43 L HA 0.077 4.417 4.340 0.000 0.000 0.264 43 L C 2.111 179.023 176.870 0.070 0.000 1.199 43 L CA 0.334 55.203 54.840 0.047 0.000 0.818 43 L CB 0.789 42.875 42.059 0.045 0.000 1.102 43 L HN 0.177 nan 8.230 nan 0.000 0.473 44 S N 0.196 115.948 115.700 0.087 0.000 2.387 44 S HA -0.158 4.312 4.470 0.000 0.000 0.230 44 S C 0.436 175.093 174.600 0.095 0.000 1.035 44 S CA 1.065 59.331 58.200 0.111 0.000 1.014 44 S CB -0.111 63.191 63.200 0.169 0.000 0.836 44 S HN 0.719 nan 8.310 nan 0.000 0.466 45 E N -0.670 119.581 120.200 0.085 0.000 2.390 45 E HA 0.695 5.045 4.350 0.000 0.000 0.277 45 E C -1.562 175.073 176.600 0.058 0.000 0.939 45 E CA -0.413 56.017 56.400 0.050 0.000 0.769 45 E CB 2.445 32.109 29.700 -0.059 0.000 1.251 45 E HN 0.113 nan 8.360 nan 0.000 0.450 46 S N 0.489 116.253 115.700 0.108 0.000 2.513 46 S HA 0.761 5.231 4.470 0.000 0.000 0.299 46 S C -0.846 173.773 174.600 0.032 0.000 1.087 46 S CA -0.821 57.413 58.200 0.055 0.000 1.012 46 S CB 1.401 64.671 63.200 0.117 0.000 1.044 46 S HN 0.554 nan 8.310 nan 0.000 0.485 47 T N -0.204 114.240 114.554 -0.183 0.000 2.924 47 T HA 0.825 5.176 4.350 0.000 0.000 0.291 47 T C -1.163 173.280 174.700 -0.428 0.000 1.045 47 T CA -0.647 61.392 62.100 -0.102 0.000 1.015 47 T CB 0.754 69.569 68.868 -0.088 0.000 1.103 47 T HN 0.290 nan 8.240 nan 0.000 0.496 48 F N 0.298 120.323 119.950 0.126 0.000 2.539 48 F HA 0.563 5.091 4.527 0.000 0.000 0.318 48 F C -0.441 175.410 175.800 0.084 0.000 1.135 48 F CA -1.159 56.908 58.000 0.111 0.000 0.915 48 F CB 2.283 41.340 39.000 0.095 0.000 1.176 48 F HN 0.398 nan 8.300 nan 0.000 0.440 49 V N 5.376 125.413 119.914 0.204 0.000 2.364 49 V HA 0.420 4.540 4.120 0.000 0.000 0.272 49 V C -0.431 175.793 176.094 0.216 0.000 1.036 49 V CA -0.368 62.039 62.300 0.178 0.000 0.880 49 V CB 0.977 32.914 31.823 0.189 0.000 0.991 49 V HN 0.448 nan 8.190 nan 0.000 0.460 50 L N 4.744 126.074 121.223 0.179 0.000 2.301 50 L HA 0.570 4.910 4.340 0.000 0.000 0.264 50 L C 0.249 177.198 176.870 0.131 0.000 1.016 50 L CA -0.945 53.990 54.840 0.157 0.000 0.821 50 L CB 2.033 44.176 42.059 0.139 0.000 1.346 50 L HN 0.523 nan 8.230 nan 0.000 0.429 51 K N 2.656 123.124 120.400 0.115 0.000 2.436 51 K HA 0.197 4.517 4.320 0.000 0.000 0.275 51 K C -2.227 174.425 176.600 0.087 0.000 0.999 51 K CA -1.179 55.166 56.287 0.096 0.000 0.980 51 K CB -0.051 32.498 32.500 0.081 0.000 0.919 51 K HN 0.366 nan 8.250 nan 0.000 0.484 52 P HA 0.103 nan 4.420 nan 0.000 0.274 52 P C -0.623 176.714 177.300 0.061 0.000 1.231 52 P CA -0.173 62.973 63.100 0.077 0.000 0.790 52 P CB 0.863 32.611 31.700 0.079 0.000 0.951 53 R N 0.963 121.497 120.500 0.057 0.000 2.446 53 R HA 0.235 4.575 4.340 0.000 0.000 0.254 53 R C 0.429 176.751 176.300 0.036 0.000 0.918 53 R CA 0.065 56.191 56.100 0.044 0.000 1.069 53 R CB 0.371 30.697 30.300 0.043 0.000 1.194 53 R HN 0.429 nan 8.270 nan 0.000 0.534 54 N N 0.095 118.818 118.700 0.038 0.000 2.536 54 N HA 0.107 4.848 4.740 0.000 0.000 0.286 54 N C 0.025 175.545 175.510 0.017 0.000 1.577 54 N CA 0.532 53.598 53.050 0.026 0.000 0.883 54 N CB 1.912 40.416 38.487 0.029 0.000 1.390 54 N HN 0.312 nan 8.380 nan 0.000 0.491 55 G N 0.004 108.814 108.800 0.017 0.000 2.159 55 G HA2 -0.241 3.720 3.960 0.000 0.000 0.256 55 G HA3 -0.241 3.720 3.960 0.000 0.000 0.256 55 G C 0.542 175.442 174.900 0.001 0.000 0.977 55 G CA 0.119 45.218 45.100 -0.002 0.000 0.652 55 G HN 0.555 nan 8.290 nan 0.000 0.531 56 G N -0.955 107.874 108.800 0.049 0.000 2.563 56 G HA2 0.482 4.442 3.960 0.000 0.000 0.283 56 G HA3 0.482 4.442 3.960 0.000 0.000 0.283 56 G C 0.583 175.562 174.900 0.130 0.000 1.309 56 G CA 0.528 45.695 45.100 0.112 0.000 1.022 56 G HN 0.050 nan 8.290 nan 0.000 0.501 57 D N -0.288 120.227 120.400 0.191 0.000 2.194 57 D HA 0.271 4.911 4.640 0.000 0.000 0.204 57 D C 1.064 177.437 176.300 0.121 0.000 0.964 57 D CA 1.512 55.605 54.000 0.155 0.000 0.846 57 D CB 0.428 41.332 40.800 0.173 0.000 0.962 57 D HN 0.525 nan 8.370 nan 0.000 0.490 58 A N -0.137 122.756 122.820 0.122 0.000 2.597 58 A HA 0.490 4.810 4.320 0.000 0.000 0.292 58 A C -2.014 175.637 177.584 0.111 0.000 1.057 58 A CA -0.704 51.399 52.037 0.111 0.000 0.674 58 A CB 1.075 20.138 19.000 0.105 0.000 1.278 58 A HN 0.043 nan 8.150 nan 0.000 0.416 59 L N 2.076 123.364 121.223 0.108 0.000 2.296 59 L HA 0.755 5.095 4.340 0.000 0.000 0.286 59 L C -1.234 175.703 176.870 0.112 0.000 1.023 59 L CA -0.440 54.463 54.840 0.105 0.000 0.812 59 L CB 0.991 43.108 42.059 0.097 0.000 1.223 59 L HN 0.512 nan 8.230 nan 0.000 0.421 60 I N 5.410 126.041 120.570 0.102 0.000 2.362 60 I HA 0.461 4.631 4.170 0.000 0.000 0.289 60 I C 0.097 176.277 176.117 0.104 0.000 0.994 60 I CA -0.383 60.977 61.300 0.100 0.000 1.158 60 I CB 1.323 39.355 38.000 0.053 0.000 1.315 60 I HN 0.644 nan 8.210 nan 0.000 0.451 61 R N 6.279 126.882 120.500 0.172 0.000 2.407 61 R HA 0.746 5.086 4.340 0.000 0.000 0.303 61 R C -0.781 175.622 176.300 0.172 0.000 0.981 61 R CA -0.721 55.455 56.100 0.126 0.000 0.905 61 R CB 2.047 32.475 30.300 0.215 0.000 1.099 61 R HN 0.461 nan 8.270 nan 0.000 0.459 62 I N 3.144 123.649 120.570 -0.108 0.000 2.406 62 I HA 0.372 4.542 4.170 0.000 0.000 0.290 62 I C -0.906 175.053 176.117 -0.265 0.000 0.999 62 I CA -0.512 60.750 61.300 -0.063 0.000 1.124 62 I CB 1.094 39.018 38.000 -0.128 0.000 1.289 62 I HN 0.367 nan 8.210 nan 0.000 0.441 63 F N 3.137 123.150 119.950 0.104 0.000 2.529 63 F HA 0.442 4.969 4.527 0.000 0.000 0.320 63 F C 0.801 176.630 175.800 0.048 0.000 1.118 63 F CA -0.711 57.336 58.000 0.079 0.000 0.915 63 F CB 2.181 41.256 39.000 0.125 0.000 1.161 63 F HN 0.436 nan 8.300 nan 0.000 0.445 64 T N -0.541 114.116 114.554 0.172 0.000 2.732 64 T HA 0.266 4.616 4.350 0.000 0.000 0.287 64 T C -2.029 172.764 174.700 0.156 0.000 0.993 64 T CA -1.687 60.489 62.100 0.127 0.000 0.966 64 T CB 1.070 69.982 68.868 0.074 0.000 1.047 64 T HN 0.295 nan 8.240 nan 0.000 0.527 65 P HA 0.028 nan 4.420 nan 0.000 0.226 65 P C 0.969 178.315 177.300 0.075 0.000 1.146 65 P CA 0.395 63.543 63.100 0.080 0.000 0.773 65 P CB 0.019 31.755 31.700 0.059 0.000 0.772 66 V N -2.141 117.828 119.914 0.091 0.000 3.219 66 V HA 0.157 4.278 4.120 0.000 0.000 0.240 66 V C 0.727 176.880 176.094 0.098 0.000 1.222 66 V CA 0.580 62.927 62.300 0.077 0.000 1.181 66 V CB -0.045 31.817 31.823 0.065 0.000 0.941 66 V HN 0.192 nan 8.190 nan 0.000 0.471 67 N N -0.139 118.633 118.700 0.119 0.000 2.610 67 N HA 0.280 5.021 4.740 0.000 0.000 0.264 67 N C -0.960 174.603 175.510 0.088 0.000 1.348 67 N CA -0.646 52.472 53.050 0.113 0.000 0.819 67 N CB 2.556 41.074 38.487 0.053 0.000 1.521 67 N HN 0.159 nan 8.380 nan 0.000 0.497 68 E N 0.217 120.393 120.200 -0.039 0.000 2.373 68 E HA 0.232 4.582 4.350 0.000 0.000 0.267 68 E C -1.054 175.399 176.600 -0.247 0.000 1.032 68 E CA -0.491 55.654 56.400 -0.424 0.000 0.889 68 E CB 0.599 29.935 29.700 -0.606 0.000 0.984 68 E HN 0.270 nan 8.360 nan 0.000 0.425 69 L N 6.100 127.157 121.223 -0.276 0.000 2.334 69 L HA 0.330 4.670 4.340 0.000 0.000 0.276 69 L C -1.726 175.069 176.870 -0.125 0.000 1.014 69 L CA -2.333 52.411 54.840 -0.161 0.000 0.815 69 L CB 1.247 43.211 42.059 -0.158 0.000 1.268 69 L HN 0.550 nan 8.230 nan 0.000 0.428 70 P HA 0.015 nan 4.420 nan 0.000 0.227 70 P C -0.362 177.016 177.300 0.130 0.000 1.161 70 P CA 0.763 63.877 63.100 0.024 0.000 0.788 70 P CB 0.507 32.235 31.700 0.048 0.000 0.822 71 F N 0.195 120.109 119.950 -0.060 0.000 2.615 71 F HA 0.634 5.161 4.527 0.000 0.000 0.312 71 F C -2.009 173.762 175.800 -0.048 0.000 1.119 71 F CA -1.192 56.788 58.000 -0.035 0.000 0.979 71 F CB 1.670 40.657 39.000 -0.021 0.000 1.266 71 F HN -0.064 nan 8.300 nan 0.000 0.444 72 A N 3.176 125.416 122.820 -0.967 0.000 2.517 72 A HA 0.596 4.916 4.320 0.000 0.000 0.297 72 A C 0.099 177.104 177.584 -0.966 0.000 1.050 72 A CA -0.160 51.341 52.037 -0.893 0.000 0.694 72 A CB 1.152 19.877 19.000 -0.458 0.000 1.277 72 A HN 1.315 nan 8.150 nan 0.000 0.400 73 G N 0.482 108.881 108.800 -0.668 0.000 2.454 73 G HA2 -0.058 3.902 3.960 0.000 0.000 0.214 73 G HA3 -0.058 3.902 3.960 0.000 0.000 0.214 73 G C 1.249 176.163 174.900 0.023 0.000 1.217 73 G CA 1.540 46.514 45.100 -0.211 0.000 0.799 73 G HN 1.278 nan 8.290 nan 0.000 0.538 74 H N 1.490 120.636 119.070 0.125 0.000 2.387 74 H HA 0.072 4.628 4.556 0.000 0.000 0.299 74 H C -0.099 175.211 175.328 -0.030 0.000 1.090 74 H CA 1.378 57.514 56.048 0.147 0.000 1.332 74 H CB -1.361 28.567 29.762 0.277 0.000 1.386 74 H HN 0.322 nan 8.280 nan 0.000 0.516 75 P HA -0.124 nan 4.420 nan 0.000 0.217 75 P C 1.532 178.705 177.300 -0.212 0.000 1.150 75 P CA 0.806 63.676 63.100 -0.384 0.000 0.832 75 P CB 0.094 31.542 31.700 -0.418 0.000 0.787 76 L N -1.233 119.888 121.223 -0.169 0.000 2.072 76 L HA -0.078 4.262 4.340 0.000 0.000 0.205 76 L C 2.236 179.049 176.870 -0.095 0.000 1.079 76 L CA 1.507 56.309 54.840 -0.063 0.000 0.752 76 L CB -1.957 40.190 42.059 0.146 0.000 0.906 76 L HN -0.023 nan 8.230 nan 0.000 0.436 77 L N -0.065 121.168 121.223 0.016 0.000 2.012 77 L HA -0.110 4.230 4.340 0.000 0.000 0.210 77 L C 2.330 179.093 176.870 -0.178 0.000 1.073 77 L CA 2.226 57.047 54.840 -0.031 0.000 0.748 77 L CB -1.244 40.684 42.059 -0.218 0.000 0.891 77 L HN 0.265 nan 8.230 nan 0.000 0.431 78 G N -2.101 106.605 108.800 -0.158 0.000 2.418 78 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 78 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 78 G C 1.441 176.236 174.900 -0.174 0.000 1.158 78 G CA 1.177 46.195 45.100 -0.137 0.000 0.771 78 G HN 0.446 nan 8.290 nan 0.000 0.545 79 T N 1.726 116.153 114.554 -0.213 0.000 2.684 79 T HA -0.048 4.302 4.350 0.000 0.000 0.267 79 T C 2.819 177.352 174.700 -0.278 0.000 1.036 79 T CA 1.668 63.624 62.100 -0.239 0.000 1.148 79 T CB -0.426 68.304 68.868 -0.229 0.000 0.863 79 T HN 0.381 nan 8.240 nan 0.000 0.436 80 A N 0.887 123.440 122.820 -0.444 0.000 1.902 80 A HA -0.023 4.297 4.320 0.000 0.000 0.217 80 A C 2.290 179.715 177.584 -0.266 0.000 1.181 80 A CA 1.257 52.980 52.037 -0.523 0.000 0.623 80 A CB -0.757 17.623 19.000 -1.033 0.000 0.818 80 A HN 0.536 nan 8.150 nan 0.000 0.443 81 I N -0.480 119.969 120.570 -0.202 0.000 2.315 81 I HA -0.225 3.946 4.170 0.000 0.000 0.248 81 I C 2.938 178.995 176.117 -0.099 0.000 1.117 81 I CA 0.888 62.114 61.300 -0.122 0.000 1.404 81 I CB -0.260 37.680 38.000 -0.099 0.000 1.071 81 I HN 0.354 nan 8.210 nan 0.000 0.419 82 A N 0.604 123.365 122.820 -0.098 0.000 1.877 82 A HA -0.161 4.159 4.320 0.000 0.000 0.216 82 A C 2.325 179.878 177.584 -0.051 0.000 1.186 82 A CA 1.361 53.380 52.037 -0.031 0.000 0.620 82 A CB -0.770 18.205 19.000 -0.042 0.000 0.822 82 A HN 0.387 nan 8.150 nan 0.000 0.443 83 L N -0.742 120.444 121.223 -0.061 0.000 2.217 83 L HA -0.054 4.287 4.340 0.000 0.000 0.211 83 L C 2.574 179.354 176.870 -0.150 0.000 1.107 83 L CA 0.896 55.684 54.840 -0.087 0.000 0.783 83 L CB -0.562 41.481 42.059 -0.027 0.000 0.919 83 L HN 0.519 nan 8.230 nan 0.000 0.442 84 G N -0.623 108.107 108.800 -0.115 0.000 2.470 84 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 84 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 84 G C 1.619 176.484 174.900 -0.058 0.000 1.121 84 G CA 0.706 45.762 45.100 -0.074 0.000 0.766 84 G HN 0.492 nan 8.290 nan 0.000 0.553 85 A N -0.062 122.699 122.820 -0.099 0.000 2.121 85 A HA 0.020 4.340 4.320 0.000 0.000 0.218 85 A C 1.716 179.386 177.584 0.144 0.000 1.154 85 A CA 1.126 53.153 52.037 -0.017 0.000 0.679 85 A CB -0.450 18.532 19.000 -0.029 0.000 0.795 85 A HN 0.638 nan 8.150 nan 0.000 0.458 86 H N -2.152 116.862 119.070 -0.093 0.000 2.592 86 H HA 0.236 4.793 4.556 0.000 0.000 0.279 86 H C -0.012 175.282 175.328 -0.056 0.000 1.089 86 H CA 0.238 56.220 56.048 -0.110 0.000 1.150 86 H CB 0.575 30.225 29.762 -0.187 0.000 1.575 86 H HN 0.327 nan 8.280 nan 0.000 0.547 87 T N -0.772 113.827 114.554 0.075 0.000 2.864 87 T HA 0.117 4.468 4.350 0.000 0.000 0.299 87 T C -0.342 174.382 174.700 0.041 0.000 1.166 87 T CA -0.591 61.541 62.100 0.054 0.000 1.007 87 T CB 1.930 70.830 68.868 0.054 0.000 1.219 87 T HN 0.012 nan 8.240 nan 0.000 0.506 88 D N 0.970 121.400 120.400 0.051 0.000 2.417 88 D HA 0.226 4.866 4.640 0.000 0.000 0.207 88 D C 0.047 176.411 176.300 0.107 0.000 1.075 88 D CA 0.058 54.092 54.000 0.056 0.000 0.851 88 D CB 0.142 40.976 40.800 0.057 0.000 0.976 88 D HN 0.390 nan 8.370 nan 0.000 0.505 89 N N 0.521 119.293 118.700 0.119 0.000 2.441 89 N HA -0.019 4.721 4.740 0.000 0.000 0.251 89 N C 1.176 176.811 175.510 0.208 0.000 1.242 89 N CA 0.356 53.516 53.050 0.183 0.000 0.898 89 N CB 0.378 38.941 38.487 0.128 0.000 1.100 89 N HN 0.302 nan 8.380 nan 0.000 0.443 90 H N 0.709 119.790 119.070 0.018 0.000 2.395 90 H HA 0.087 4.643 4.556 0.000 0.000 0.299 90 H C 0.114 175.436 175.328 -0.010 0.000 1.070 90 H CA 0.747 56.799 56.048 0.007 0.000 1.356 90 H CB 0.573 30.344 29.762 0.014 0.000 1.401 90 H HN 0.238 nan 8.280 nan 0.000 0.524 91 R N 0.739 121.307 120.500 0.113 0.000 2.711 91 R HA 0.467 4.808 4.340 0.000 0.000 0.284 91 R C -1.434 174.798 176.300 -0.115 0.000 0.968 91 R CA -1.015 55.053 56.100 -0.053 0.000 0.924 91 R CB 2.585 32.809 30.300 -0.126 0.000 1.162 91 R HN -0.048 nan 8.270 nan 0.000 0.465 92 L N 2.200 123.301 121.223 -0.204 0.000 2.406 92 L HA 0.404 4.744 4.340 0.000 0.000 0.272 92 L C -1.752 175.002 176.870 -0.193 0.000 0.980 92 L CA -0.562 54.210 54.840 -0.114 0.000 0.831 92 L CB 1.394 43.428 42.059 -0.042 0.000 1.253 92 L HN 0.476 nan 8.230 nan 0.000 0.406 93 Y N 5.856 126.245 120.300 0.147 0.000 2.369 93 Y HA 0.546 5.097 4.550 0.000 0.000 0.337 93 Y C -0.421 175.568 175.900 0.147 0.000 0.961 93 Y CA -0.513 57.681 58.100 0.157 0.000 1.186 93 Y CB 1.109 39.630 38.460 0.103 0.000 1.139 93 Y HN 0.366 nan 8.280 nan 0.000 0.494 94 L N 4.560 125.963 121.223 0.300 0.000 2.280 94 L HA 0.404 4.745 4.340 0.000 0.000 0.287 94 L C -0.167 176.833 176.870 0.216 0.000 1.023 94 L CA -0.647 54.322 54.840 0.216 0.000 0.819 94 L CB 1.168 43.326 42.059 0.165 0.000 1.212 94 L HN 0.579 nan 8.230 nan 0.000 0.420 95 E N 2.371 122.670 120.200 0.165 0.000 2.338 95 E HA 0.317 4.667 4.350 0.000 0.000 0.272 95 E C -0.051 176.625 176.600 0.126 0.000 1.029 95 E CA -0.147 56.335 56.400 0.137 0.000 0.872 95 E CB 1.256 31.022 29.700 0.109 0.000 1.015 95 E HN 0.615 nan 8.360 nan 0.000 0.417 96 T N -1.050 113.576 114.554 0.121 0.000 2.804 96 T HA 0.141 4.491 4.350 0.000 0.000 0.290 96 T C 0.866 175.614 174.700 0.080 0.000 1.099 96 T CA -0.820 61.345 62.100 0.108 0.000 1.011 96 T CB 1.376 70.337 68.868 0.154 0.000 1.291 96 T HN 0.393 nan 8.240 nan 0.000 0.523 97 Q N -0.625 119.210 119.800 0.059 0.000 2.181 97 Q HA -0.048 4.292 4.340 0.000 0.000 0.205 97 Q C 1.110 177.138 176.000 0.047 0.000 0.980 97 Q CA 1.224 57.051 55.803 0.039 0.000 0.862 97 Q CB -0.189 28.558 28.738 0.016 0.000 0.905 97 Q HN 0.493 nan 8.270 nan 0.000 0.429 98 M N -0.748 118.890 119.600 0.065 0.000 2.453 98 M HA 0.230 4.710 4.480 0.000 0.000 0.239 98 M C 0.437 176.761 176.300 0.041 0.000 1.151 98 M CA 0.309 55.637 55.300 0.047 0.000 0.989 98 M CB 0.273 32.896 32.600 0.038 0.000 1.548 98 M HN 0.177 nan 8.290 nan 0.000 0.479 99 G N -0.112 108.723 108.800 0.059 0.000 2.384 99 G HA2 -0.105 3.855 3.960 0.000 0.000 0.668 99 G HA3 -0.105 3.855 3.960 0.000 0.000 0.668 99 G C -0.894 174.062 174.900 0.094 0.000 1.280 99 G CA -1.103 44.033 45.100 0.060 0.000 0.992 99 G HN 0.082 nan 8.290 nan 0.000 0.512 100 T N 0.641 115.255 114.554 0.100 0.000 2.744 100 T HA 0.595 4.945 4.350 0.000 0.000 0.291 100 T C 0.367 175.169 174.700 0.169 0.000 0.957 100 T CA 0.133 62.325 62.100 0.153 0.000 1.002 100 T CB 0.788 69.748 68.868 0.153 0.000 0.919 100 T HN 0.540 nan 8.240 nan 0.000 0.468 101 I N 2.970 123.668 120.570 0.214 0.000 2.354 101 I HA 0.495 4.666 4.170 0.000 0.000 0.292 101 I C 0.469 176.680 176.117 0.158 0.000 0.989 101 I CA -0.648 60.740 61.300 0.147 0.000 1.188 101 I CB 1.357 39.471 38.000 0.191 0.000 1.342 101 I HN 0.636 nan 8.210 nan 0.000 0.457 102 A N 7.016 129.838 122.820 0.004 0.000 2.309 102 A HA 0.642 4.962 4.320 0.000 0.000 0.290 102 A C -0.926 176.501 177.584 -0.262 0.000 1.206 102 A CA -0.015 51.972 52.037 -0.083 0.000 0.850 102 A CB -0.142 18.852 19.000 -0.010 0.000 1.118 102 A HN 0.512 nan 8.150 nan 0.000 0.523 103 F N 0.918 120.754 119.950 -0.190 0.000 2.444 103 F HA 0.445 4.973 4.527 0.000 0.000 0.342 103 F C 0.430 176.143 175.800 -0.144 0.000 1.121 103 F CA -0.433 57.495 58.000 -0.120 0.000 0.997 103 F CB 2.108 41.054 39.000 -0.091 0.000 1.130 103 F HN 0.651 nan 8.300 nan 0.000 0.454 104 E N 3.897 124.131 120.200 0.056 0.000 2.146 104 E HA 0.461 4.811 4.350 0.000 0.000 0.282 104 E C -1.298 175.339 176.600 0.062 0.000 0.989 104 E CA -0.209 56.212 56.400 0.036 0.000 0.799 104 E CB 0.658 30.365 29.700 0.011 0.000 1.088 104 E HN 0.519 nan 8.360 nan 0.000 0.397 105 L N 3.759 125.005 121.223 0.039 0.000 2.325 105 L HA 0.459 4.799 4.340 0.000 0.000 0.279 105 L C 0.164 177.025 176.870 -0.014 0.000 1.054 105 L CA -0.585 54.264 54.840 0.015 0.000 0.804 105 L CB 1.323 43.379 42.059 -0.004 0.000 1.200 105 L HN 0.523 nan 8.230 nan 0.000 0.436 106 E N 2.992 123.180 120.200 -0.021 0.000 2.165 106 E HA 0.503 4.853 4.350 0.000 0.000 0.266 106 E C -1.041 175.534 176.600 -0.042 0.000 0.889 106 E CA -0.713 55.664 56.400 -0.037 0.000 0.756 106 E CB 2.230 31.910 29.700 -0.033 0.000 1.131 106 E HN 0.455 nan 8.360 nan 0.000 0.411 107 R N 1.809 122.275 120.500 -0.056 0.000 2.832 107 R HA 0.436 4.776 4.340 0.000 0.000 0.271 107 R C -0.604 175.669 176.300 -0.045 0.000 0.996 107 R CA -0.759 55.310 56.100 -0.052 0.000 0.977 107 R CB 1.821 32.081 30.300 -0.065 0.000 1.168 107 R HN 0.427 nan 8.270 nan 0.000 0.482 108 Q N 1.399 121.178 119.800 -0.036 0.000 2.274 108 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 108 Q C -1.103 174.881 176.000 -0.027 0.000 1.015 108 Q CA -0.775 55.010 55.803 -0.031 0.000 0.775 108 Q CB 1.917 30.641 28.738 -0.023 0.000 1.256 108 Q HN 0.538 nan 8.270 nan 0.000 0.442 109 N N 1.507 120.191 118.700 -0.028 0.000 2.725 109 N HA -0.238 4.502 4.740 0.000 0.000 0.251 109 N C 0.615 176.110 175.510 -0.024 0.000 1.031 109 N CA 1.588 54.624 53.050 -0.024 0.000 0.720 109 N CB -1.107 37.369 38.487 -0.019 0.000 0.930 109 N HN 1.121 nan 8.380 nan 0.000 0.543 110 G N -2.019 106.763 108.800 -0.029 0.000 2.245 110 G HA2 -0.323 3.637 3.960 0.000 0.000 0.264 110 G HA3 -0.323 3.637 3.960 0.000 0.000 0.264 110 G C 0.141 175.027 174.900 -0.023 0.000 0.985 110 G CA 0.693 45.778 45.100 -0.025 0.000 0.625 110 G HN 1.030 nan 8.290 nan 0.000 0.536 111 S N 0.157 115.843 115.700 -0.024 0.000 2.465 111 S HA 0.554 5.024 4.470 0.000 0.000 0.279 111 S C 0.550 175.134 174.600 -0.027 0.000 1.201 111 S CA -0.227 57.960 58.200 -0.021 0.000 1.053 111 S CB 1.141 64.330 63.200 -0.018 0.000 0.953 111 S HN 0.835 nan 8.310 nan 0.000 0.488 112 V N 8.188 128.085 119.914 -0.029 0.000 2.439 112 V HA 0.154 4.275 4.120 0.000 0.000 0.271 112 V C 1.235 177.312 176.094 -0.028 0.000 1.040 112 V CA 0.104 62.384 62.300 -0.033 0.000 1.002 112 V CB 0.324 32.122 31.823 -0.042 0.000 1.000 112 V HN 0.921 nan 8.190 nan 0.000 0.477 113 I N 2.257 122.813 120.570 -0.023 0.000 3.854 113 I HA 0.717 4.888 4.170 0.000 0.000 0.312 113 I C 0.721 176.832 176.117 -0.011 0.000 1.273 113 I CA 0.344 61.635 61.300 -0.014 0.000 1.298 113 I CB 0.373 38.367 38.000 -0.010 0.000 1.071 113 I HN 0.546 nan 8.210 nan 0.000 0.428 114 A N 0.864 123.675 122.820 -0.015 0.000 2.601 114 A HA 0.907 5.227 4.320 0.000 0.000 0.291 114 A C -1.379 176.207 177.584 0.003 0.000 1.075 114 A CA -0.069 51.964 52.037 -0.006 0.000 0.671 114 A CB 1.122 20.121 19.000 -0.001 0.000 1.277 114 A HN 0.514 nan 8.150 nan 0.000 0.417 115 A N -0.289 122.548 122.820 0.028 0.000 2.609 115 A HA 0.912 5.233 4.320 0.000 0.000 0.291 115 A C -0.587 177.061 177.584 0.107 0.000 1.096 115 A CA 0.159 52.247 52.037 0.086 0.000 0.684 115 A CB 1.293 20.387 19.000 0.157 0.000 1.282 115 A HN 2.101 nan 8.150 nan 0.000 0.412 116 S N 0.383 116.143 115.700 0.100 0.000 2.521 116 S HA 0.760 5.230 4.470 0.000 0.000 0.295 116 S C -0.455 174.082 174.600 -0.105 0.000 1.098 116 S CA -0.487 57.732 58.200 0.032 0.000 0.999 116 S CB 0.549 63.753 63.200 0.006 0.000 1.034 116 S HN 1.165 nan 8.310 nan 0.000 0.483 117 M N 2.271 121.738 119.600 -0.223 0.000 2.602 117 M HA 0.712 5.192 4.480 0.000 0.000 0.312 117 M C -1.650 174.493 176.300 -0.262 0.000 1.181 117 M CA -0.738 54.231 55.300 -0.552 0.000 0.910 117 M CB 1.687 33.785 32.600 -0.837 0.000 1.723 117 M HN 0.250 nan 8.290 nan 0.000 0.459 118 D N 2.913 123.155 120.400 -0.263 0.000 2.317 118 D HA 0.327 4.967 4.640 0.000 0.000 0.234 118 D C -0.619 175.613 176.300 -0.114 0.000 1.112 118 D CA 0.006 53.929 54.000 -0.129 0.000 0.840 118 D CB 1.291 42.037 40.800 -0.090 0.000 1.078 118 D HN 0.561 nan 8.370 nan 0.000 0.486 119 Q N 2.273 122.029 119.800 -0.074 0.000 2.212 119 Q HA 0.375 4.715 4.340 0.000 0.000 0.238 119 Q C -2.001 173.886 176.000 -0.188 0.000 0.955 119 Q CA -1.749 53.985 55.803 -0.115 0.000 0.906 119 Q CB 0.763 29.482 28.738 -0.030 0.000 1.215 119 Q HN 0.275 nan 8.270 nan 0.000 0.478 120 P HA -0.002 nan 4.420 nan 0.000 0.266 120 P C -0.557 176.660 177.300 -0.139 0.000 1.195 120 P CA 0.220 63.151 63.100 -0.281 0.000 0.768 120 P CB 0.447 31.866 31.700 -0.469 0.000 0.838 121 I N 4.484 125.025 120.570 -0.048 0.000 2.452 121 I HA 0.143 4.313 4.170 0.000 0.000 0.287 121 I C -1.692 174.488 176.117 0.105 0.000 1.079 121 I CA -2.074 59.254 61.300 0.045 0.000 1.387 121 I CB -0.358 37.676 38.000 0.057 0.000 1.404 121 I HN 0.217 nan 8.210 nan 0.000 0.522 122 P HA 0.328 nan 4.420 nan 0.000 0.274 122 P C -0.168 177.365 177.300 0.389 0.000 1.256 122 P CA -0.221 63.075 63.100 0.326 0.000 0.795 122 P CB 0.595 32.596 31.700 0.501 0.000 1.038 123 T N -2.855 111.897 114.554 0.330 0.000 2.926 123 T HA 0.842 5.192 4.350 0.000 0.000 0.289 123 T C -1.356 173.473 174.700 0.215 0.000 1.054 123 T CA -0.769 61.365 62.100 0.056 0.000 1.015 123 T CB 1.144 69.968 68.868 -0.074 0.000 1.167 123 T HN 0.701 nan 8.240 nan 0.000 0.526 124 W N -1.142 120.094 121.300 -0.108 0.000 3.153 124 W HA 0.729 5.389 4.660 0.000 0.000 0.316 124 W C -1.271 175.139 176.519 -0.181 0.000 1.255 124 W CA -0.765 56.387 57.345 -0.321 0.000 1.192 124 W CB 0.859 29.755 29.460 -0.940 0.000 1.400 124 W HN 0.922 nan 8.180 nan 0.000 0.568 125 T N 0.334 114.936 114.554 0.080 0.000 2.769 125 T HA 0.648 4.998 4.350 0.000 0.000 0.306 125 T C -0.882 173.900 174.700 0.137 0.000 1.400 125 T CA -0.076 62.078 62.100 0.092 0.000 1.007 125 T CB 0.900 69.774 68.868 0.011 0.000 1.392 125 T HN 1.373 nan 8.240 nan 0.000 0.500 126 A N 1.800 124.704 122.820 0.141 0.000 2.498 126 A HA 0.423 4.743 4.320 0.000 0.000 0.239 126 A C 1.431 179.089 177.584 0.123 0.000 1.068 126 A CA -0.046 52.079 52.037 0.147 0.000 0.766 126 A CB -0.113 18.965 19.000 0.129 0.000 1.003 126 A HN 1.008 nan 8.150 nan 0.000 0.497 127 L N 3.117 124.422 121.223 0.136 0.000 2.056 127 L HA 0.185 4.525 4.340 0.000 0.000 0.207 127 L C 1.831 178.771 176.870 0.116 0.000 1.078 127 L CA 2.618 57.537 54.840 0.131 0.000 0.749 127 L CB -0.584 41.559 42.059 0.141 0.000 0.901 127 L HN 1.512 nan 8.230 nan 0.000 0.433 128 G N -0.003 108.861 108.800 0.107 0.000 2.179 128 G HA2 -0.355 3.606 3.960 0.000 0.000 0.257 128 G HA3 -0.355 3.606 3.960 0.000 0.000 0.257 128 G C 0.609 175.563 174.900 0.089 0.000 1.010 128 G CA 0.575 45.726 45.100 0.086 0.000 0.736 128 G HN 0.501 nan 8.290 nan 0.000 0.513 129 R N -0.394 120.184 120.500 0.130 0.000 2.772 129 R HA 0.260 4.601 4.340 0.000 0.000 0.358 129 R C 0.417 176.819 176.300 0.170 0.000 1.143 129 R CA -0.317 55.876 56.100 0.155 0.000 1.153 129 R CB 0.386 30.838 30.300 0.255 0.000 1.329 129 R HN 0.130 nan 8.270 nan 0.000 0.615 130 D N 1.496 121.961 120.400 0.108 0.000 2.097 130 D HA -0.139 4.501 4.640 0.000 0.000 0.195 130 D C 1.930 178.272 176.300 0.071 0.000 0.989 130 D CA 1.650 55.698 54.000 0.081 0.000 0.827 130 D CB 0.055 40.891 40.800 0.059 0.000 0.966 130 D HN 0.355 nan 8.370 nan 0.000 0.456 131 A N 0.715 123.573 122.820 0.063 0.000 1.930 131 A HA -0.200 4.121 4.320 0.000 0.000 0.217 131 A C 2.092 179.716 177.584 0.067 0.000 1.175 131 A CA 1.636 53.701 52.037 0.047 0.000 0.627 131 A CB -0.541 18.478 19.000 0.031 0.000 0.815 131 A HN 0.261 nan 8.150 nan 0.000 0.443 132 E N -0.569 119.697 120.200 0.110 0.000 2.051 132 E HA -0.201 4.149 4.350 0.000 0.000 0.192 132 E C 1.922 178.673 176.600 0.251 0.000 0.991 132 E CA 1.438 57.935 56.400 0.163 0.000 0.799 132 E CB -0.180 29.620 29.700 0.166 0.000 0.748 132 E HN 0.443 nan 8.360 nan 0.000 0.449 133 L N 1.023 122.407 121.223 0.269 0.000 2.027 133 L HA -0.118 4.222 4.340 0.000 0.000 0.206 133 L C 2.228 179.066 176.870 -0.052 0.000 1.074 133 L CA 1.462 56.293 54.840 -0.014 0.000 0.745 133 L CB -0.587 41.317 42.059 -0.259 0.000 0.898 133 L HN 0.212 nan 8.230 nan 0.000 0.433 134 L N -0.346 120.868 121.223 -0.014 0.000 2.042 134 L HA -0.276 4.064 4.340 0.000 0.000 0.210 134 L C 2.665 179.520 176.870 -0.025 0.000 1.076 134 L CA 1.865 56.689 54.840 -0.026 0.000 0.749 134 L CB -0.650 41.402 42.059 -0.010 0.000 0.893 134 L HN 0.338 nan 8.230 nan 0.000 0.432 135 K N 0.210 120.611 120.400 0.001 0.000 2.032 135 K HA -0.209 4.111 4.320 0.000 0.000 0.209 135 K C 2.149 178.735 176.600 -0.023 0.000 1.048 135 K CA 1.433 57.717 56.287 -0.005 0.000 0.927 135 K CB -0.130 32.378 32.500 0.013 0.000 0.712 135 K HN 0.278 nan 8.250 nan 0.000 0.441 136 A N 1.031 123.846 122.820 -0.009 0.000 1.902 136 A HA -0.120 4.201 4.320 0.000 0.000 0.217 136 A C 2.046 179.549 177.584 -0.134 0.000 1.181 136 A CA 1.321 53.332 52.037 -0.043 0.000 0.623 136 A CB -0.541 18.473 19.000 0.024 0.000 0.818 136 A HN 0.342 nan 8.150 nan 0.000 0.443 137 L N -1.452 119.689 121.223 -0.137 0.000 2.395 137 L HA 0.109 4.450 4.340 0.000 0.000 0.218 137 L C 1.703 178.497 176.870 -0.126 0.000 1.130 137 L CA 0.624 55.359 54.840 -0.173 0.000 0.826 137 L CB -0.322 41.660 42.059 -0.128 0.000 0.941 137 L HN 0.615 nan 8.230 nan 0.000 0.451 138 G N 1.217 109.966 108.800 -0.084 0.000 2.149 138 G HA2 -0.259 3.701 3.960 0.000 0.000 0.235 138 G HA3 -0.259 3.701 3.960 0.000 0.000 0.235 138 G C 0.128 175.004 174.900 -0.040 0.000 1.018 138 G CA 0.449 45.516 45.100 -0.056 0.000 0.728 138 G HN 0.451 nan 8.290 nan 0.000 0.508 139 I N -4.257 116.288 120.570 -0.041 0.000 3.108 139 I HA 0.818 4.988 4.170 0.000 0.000 0.312 139 I C 1.087 177.185 176.117 -0.031 0.000 1.095 139 I CA -0.766 60.514 61.300 -0.035 0.000 1.000 139 I CB 1.500 39.477 38.000 -0.039 0.000 1.229 139 I HN -0.169 nan 8.210 nan 0.000 0.454 140 S N 0.043 115.725 115.700 -0.030 0.000 2.425 140 S HA 0.139 4.609 4.470 0.000 0.000 0.225 140 S C 0.007 174.591 174.600 -0.027 0.000 1.024 140 S CA 0.584 58.769 58.200 -0.026 0.000 0.951 140 S CB -0.284 62.901 63.200 -0.025 0.000 0.796 140 S HN 0.718 nan 8.310 nan 0.000 0.498 141 D N -0.741 119.637 120.400 -0.037 0.000 2.648 141 D HA 0.260 4.900 4.640 0.000 0.000 0.244 141 D C -1.077 175.189 176.300 -0.057 0.000 1.244 141 D CA -0.233 53.743 54.000 -0.040 0.000 0.772 141 D CB 2.092 42.863 40.800 -0.048 0.000 1.379 141 D HN 0.051 nan 8.370 nan 0.000 0.428 142 S N -0.951 114.716 115.700 -0.055 0.000 2.672 142 S HA 0.413 4.883 4.470 0.000 0.000 0.276 142 S C 1.421 175.932 174.600 -0.148 0.000 1.207 142 S CA 0.129 58.284 58.200 -0.075 0.000 1.002 142 S CB 1.124 64.321 63.200 -0.004 0.000 0.998 142 S HN 0.505 nan 8.310 nan 0.000 0.542 143 T N 1.289 115.696 114.554 -0.245 0.000 2.706 143 T HA 0.180 4.531 4.350 0.000 0.000 0.255 143 T C 0.537 174.877 174.700 -0.600 0.000 1.048 143 T CA 0.664 62.469 62.100 -0.490 0.000 1.153 143 T CB -0.574 67.866 68.868 -0.714 0.000 0.865 143 T HN 0.426 nan 8.240 nan 0.000 0.414 144 F N 2.277 122.235 119.950 0.013 0.000 2.380 144 F HA 0.566 5.093 4.527 0.000 0.000 0.321 144 F C -2.363 173.424 175.800 -0.020 0.000 1.103 144 F CA -2.869 55.099 58.000 -0.052 0.000 1.067 144 F CB -0.113 38.876 39.000 -0.018 0.000 1.265 144 F HN -0.083 nan 8.300 nan 0.000 0.517 145 P HA 0.032 nan 4.420 nan 0.000 0.264 145 P C -0.454 177.027 177.300 0.302 0.000 1.183 145 P CA 0.358 63.512 63.100 0.091 0.000 0.763 145 P CB 0.272 31.985 31.700 0.021 0.000 0.807 146 I N 3.499 124.208 120.570 0.233 0.000 2.347 146 I HA 0.129 4.300 4.170 0.000 0.000 0.294 146 I C 0.849 177.122 176.117 0.261 0.000 1.090 146 I CA 0.391 61.838 61.300 0.246 0.000 1.314 146 I CB -0.081 38.007 38.000 0.147 0.000 1.423 146 I HN 0.276 nan 8.210 nan 0.000 0.503 147 E N 5.956 126.359 120.200 0.338 0.000 2.256 147 E HA 0.568 4.918 4.350 0.000 0.000 0.267 147 E C -0.988 175.799 176.600 0.311 0.000 0.892 147 E CA -0.944 55.642 56.400 0.310 0.000 0.775 147 E CB 3.467 33.397 29.700 0.383 0.000 1.207 147 E HN 0.471 nan 8.360 nan 0.000 0.420 148 I N 2.428 123.122 120.570 0.206 0.000 2.378 148 I HA 0.344 4.514 4.170 0.000 0.000 0.291 148 I C -1.532 174.719 176.117 0.224 0.000 0.992 148 I CA -0.591 60.860 61.300 0.250 0.000 1.154 148 I CB 0.475 38.579 38.000 0.173 0.000 1.315 148 I HN 0.469 nan 8.210 nan 0.000 0.448 149 Y N 6.258 126.759 120.300 0.336 0.000 2.420 149 Y HA 0.446 4.996 4.550 0.000 0.000 0.334 149 Y C -0.088 176.023 175.900 0.351 0.000 1.094 149 Y CA -0.542 57.802 58.100 0.406 0.000 1.126 149 Y CB 1.120 39.845 38.460 0.441 0.000 1.217 149 Y HN 0.441 nan 8.280 nan 0.000 0.462 150 H N 3.947 123.234 119.070 0.361 0.000 2.589 150 H HA 0.298 4.854 4.556 0.000 0.000 0.335 150 H C -1.029 174.436 175.328 0.229 0.000 1.019 150 H CA -0.595 55.595 56.048 0.238 0.000 1.213 150 H CB 1.179 31.024 29.762 0.139 0.000 1.472 150 H HN 0.881 nan 8.280 nan 0.000 0.508 151 N N 3.383 121.894 118.700 -0.315 0.000 2.475 151 N HA 0.204 4.944 4.740 0.000 0.000 0.272 151 N C 0.744 176.043 175.510 -0.353 0.000 1.482 151 N CA 0.198 53.078 53.050 -0.283 0.000 0.863 151 N CB 1.072 39.522 38.487 -0.061 0.000 1.400 151 N HN 0.885 nan 8.380 nan 0.000 0.489 152 G N 0.816 109.191 108.800 -0.709 0.000 2.261 152 G HA2 -0.142 3.818 3.960 0.000 0.000 0.228 152 G HA3 -0.142 3.818 3.960 0.000 0.000 0.228 152 G C -2.621 172.206 174.900 -0.123 0.000 2.090 152 G CA -0.077 44.905 45.100 -0.198 0.000 1.588 152 G HN 0.438 nan 8.290 nan 0.000 0.520 153 P HA 0.451 nan 4.420 nan 0.000 0.274 153 P C -0.686 176.607 177.300 -0.011 0.000 1.260 153 P CA -0.031 63.032 63.100 -0.061 0.000 0.793 153 P CB 0.611 32.198 31.700 -0.187 0.000 1.048 154 R N 0.291 120.822 120.500 0.052 0.000 2.562 154 R HA 0.528 4.868 4.340 0.000 0.000 0.298 154 R C -0.282 175.874 176.300 -0.240 0.000 0.961 154 R CA -0.631 55.506 56.100 0.060 0.000 0.881 154 R CB 1.368 31.787 30.300 0.197 0.000 1.159 154 R HN 0.642 nan 8.270 nan 0.000 0.450 155 H N 1.412 120.592 119.070 0.184 0.000 2.689 155 H HA 0.282 4.838 4.556 0.000 0.000 0.346 155 H C -0.747 174.483 175.328 -0.163 0.000 1.037 155 H CA -0.547 55.465 56.048 -0.059 0.000 1.234 155 H CB 2.141 31.828 29.762 -0.126 0.000 1.572 155 H HN 0.192 nan 8.280 nan 0.000 0.524 156 V N 4.373 124.167 119.914 -0.200 0.000 2.472 156 V HA 0.306 4.426 4.120 0.000 0.000 0.290 156 V C -0.308 175.510 176.094 -0.461 0.000 1.037 156 V CA -0.541 61.668 62.300 -0.152 0.000 0.908 156 V CB 1.010 32.784 31.823 -0.081 0.000 0.985 156 V HN 0.451 nan 8.190 nan 0.000 0.454 157 F N 2.906 122.890 119.950 0.057 0.000 2.444 157 F HA 0.658 5.186 4.527 0.000 0.000 0.342 157 F C -0.051 175.894 175.800 0.243 0.000 1.121 157 F CA -0.742 57.303 58.000 0.074 0.000 0.997 157 F CB 1.962 40.782 39.000 -0.301 0.000 1.130 157 F HN 0.137 nan 8.300 nan 0.000 0.454 158 V N 2.683 122.847 119.914 0.418 0.000 2.444 158 V HA 0.696 4.816 4.120 0.000 0.000 0.294 158 V C 0.168 176.235 176.094 -0.045 0.000 1.022 158 V CA -0.847 61.577 62.300 0.206 0.000 0.850 158 V CB 1.629 33.490 31.823 0.063 0.000 0.992 158 V HN 0.887 nan 8.190 nan 0.000 0.426 159 G N 4.911 113.547 108.800 -0.273 0.000 2.367 159 G HA2 0.649 4.610 3.960 0.000 0.000 0.314 159 G HA3 0.649 4.610 3.960 0.000 0.000 0.314 159 G C -0.976 173.662 174.900 -0.437 0.000 1.130 159 G CA -0.441 44.088 45.100 -0.951 0.000 0.864 159 G HN 0.416 nan 8.290 nan 0.000 0.486 160 L N 2.909 123.897 121.223 -0.391 0.000 2.330 160 L HA 0.439 4.779 4.340 0.000 0.000 0.271 160 L C -1.312 175.483 176.870 -0.125 0.000 1.013 160 L CA -1.966 52.764 54.840 -0.183 0.000 0.816 160 L CB 2.405 44.397 42.059 -0.112 0.000 1.287 160 L HN 0.381 nan 8.230 nan 0.000 0.435 161 P HA -0.010 nan 4.420 nan 0.000 0.236 161 P C 0.008 177.286 177.300 -0.037 0.000 1.177 161 P CA 0.518 63.579 63.100 -0.065 0.000 0.773 161 P CB 0.658 32.316 31.700 -0.070 0.000 0.878 162 S N -2.224 113.454 115.700 -0.036 0.000 2.588 162 S HA 0.381 4.851 4.470 0.000 0.000 0.269 162 S C 0.681 175.266 174.600 -0.026 0.000 1.157 162 S CA -0.782 57.399 58.200 -0.033 0.000 0.824 162 S CB 0.313 63.493 63.200 -0.032 0.000 1.126 162 S HN -0.191 nan 8.310 nan 0.000 0.464 163 I N 0.993 121.544 120.570 -0.032 0.000 2.226 163 I HA -0.145 4.025 4.170 0.000 0.000 0.245 163 I C 1.790 177.898 176.117 -0.015 0.000 1.100 163 I CA 1.428 62.715 61.300 -0.021 0.000 1.374 163 I CB -0.401 37.577 38.000 -0.036 0.000 1.057 163 I HN 0.664 nan 8.210 nan 0.000 0.413 164 D N 1.153 121.542 120.400 -0.018 0.000 2.104 164 D HA -0.184 4.456 4.640 0.000 0.000 0.194 164 D C 2.276 178.573 176.300 -0.005 0.000 0.994 164 D CA 1.667 55.661 54.000 -0.010 0.000 0.830 164 D CB -0.246 40.548 40.800 -0.010 0.000 0.959 164 D HN 0.352 nan 8.370 nan 0.000 0.452 165 A N 0.488 123.302 122.820 -0.011 0.000 1.940 165 A HA -0.153 4.167 4.320 0.000 0.000 0.219 165 A C 2.141 179.721 177.584 -0.006 0.000 1.176 165 A CA 1.095 53.126 52.037 -0.011 0.000 0.631 165 A CB -0.656 18.329 19.000 -0.025 0.000 0.814 165 A HN 0.270 nan 8.150 nan 0.000 0.446 166 L N -0.102 121.119 121.223 -0.004 0.000 2.027 166 L HA -0.082 4.258 4.340 0.000 0.000 0.206 166 L C 2.424 179.305 176.870 0.018 0.000 1.074 166 L CA 2.657 57.505 54.840 0.013 0.000 0.745 166 L CB -0.644 41.428 42.059 0.021 0.000 0.898 166 L HN 0.258 nan 8.230 nan 0.000 0.433 167 S N -0.107 115.595 115.700 0.003 0.000 2.402 167 S HA -0.022 4.448 4.470 0.000 0.000 0.229 167 S C 1.965 176.545 174.600 -0.034 0.000 1.021 167 S CA 0.874 59.069 58.200 -0.009 0.000 0.974 167 S CB -0.504 62.692 63.200 -0.006 0.000 0.800 167 S HN 0.637 nan 8.310 nan 0.000 0.484 168 A N 0.845 123.660 122.820 -0.009 0.000 2.168 168 A HA 0.203 4.523 4.320 0.000 0.000 0.215 168 A C 0.644 178.229 177.584 0.003 0.000 1.152 168 A CA 0.203 52.255 52.037 0.023 0.000 0.716 168 A CB -0.325 18.707 19.000 0.054 0.000 0.794 168 A HN 0.308 nan 8.150 nan 0.000 0.465 169 L N 1.307 122.501 121.223 -0.048 0.000 2.525 169 L HA 0.065 4.405 4.340 0.000 0.000 0.278 169 L C -0.045 176.673 176.870 -0.254 0.000 1.218 169 L CA 0.886 55.689 54.840 -0.062 0.000 0.878 169 L CB -0.407 41.657 42.059 0.008 0.000 1.127 169 L HN 0.333 nan 8.230 nan 0.000 0.492 170 H N 3.931 122.946 119.070 -0.093 0.000 2.607 170 H HA 0.307 4.863 4.556 0.000 0.000 0.248 170 H C -2.089 173.084 175.328 -0.260 0.000 1.355 170 H CA -1.517 54.458 56.048 -0.123 0.000 1.524 170 H CB 0.895 30.619 29.762 -0.065 0.000 1.563 170 H HN 0.460 nan 8.280 nan 0.000 0.509 171 P HA -0.000 nan 4.420 nan 0.000 0.274 171 P C 0.243 177.179 177.300 -0.607 0.000 1.237 171 P CA -0.386 62.350 63.100 -0.606 0.000 0.793 171 P CB 1.160 32.230 31.700 -1.050 0.000 0.977 172 D N 0.771 120.936 120.400 -0.391 0.000 2.402 172 D HA -0.007 4.633 4.640 0.000 0.000 0.235 172 D C 0.988 177.136 176.300 -0.253 0.000 1.226 172 D CA 0.008 53.861 54.000 -0.244 0.000 0.918 172 D CB -0.072 40.660 40.800 -0.113 0.000 1.043 172 D HN 0.306 nan 8.370 nan 0.000 0.506 173 H N 3.242 122.276 119.070 -0.061 0.000 2.421 173 H HA -0.038 4.518 4.556 0.000 0.000 0.298 173 H C 1.709 177.042 175.328 0.009 0.000 1.087 173 H CA 0.767 56.795 56.048 -0.034 0.000 1.330 173 H CB 0.453 30.204 29.762 -0.019 0.000 1.388 173 H HN 0.411 nan 8.280 nan 0.000 0.526 174 R N 0.572 121.132 120.500 0.100 0.000 2.081 174 R HA -0.066 4.274 4.340 0.000 0.000 0.235 174 R C 2.500 178.833 176.300 0.056 0.000 1.131 174 R CA 1.026 57.169 56.100 0.070 0.000 0.960 174 R CB -0.336 29.993 30.300 0.047 0.000 0.856 174 R HN 0.253 nan 8.270 nan 0.000 0.436 175 A N 1.130 123.972 122.820 0.035 0.000 1.902 175 A HA -0.138 4.182 4.320 0.000 0.000 0.217 175 A C 2.047 179.714 177.584 0.138 0.000 1.181 175 A CA 1.048 53.116 52.037 0.052 0.000 0.623 175 A CB -0.361 18.657 19.000 0.029 0.000 0.818 175 A HN 0.097 nan 8.150 nan 0.000 0.443 176 L N 0.965 122.263 121.223 0.125 0.000 2.191 176 L HA -0.130 4.210 4.340 0.000 0.000 0.212 176 L C 2.816 179.844 176.870 0.263 0.000 1.103 176 L CA 2.215 57.188 54.840 0.223 0.000 0.769 176 L CB -1.023 41.074 42.059 0.065 0.000 0.908 176 L HN 0.621 nan 8.230 nan 0.000 0.438 177 S N -1.626 114.168 115.700 0.157 0.000 2.507 177 S HA -0.149 4.321 4.470 0.000 0.000 0.235 177 S C 1.765 176.419 174.600 0.091 0.000 0.988 177 S CA 0.959 59.244 58.200 0.141 0.000 0.944 177 S CB -0.657 62.614 63.200 0.119 0.000 0.762 177 S HN 0.415 nan 8.310 nan 0.000 0.526 178 N N 0.658 119.336 118.700 -0.036 0.000 2.550 178 N HA 0.110 4.850 4.740 0.000 0.000 0.186 178 N C -0.865 174.218 175.510 -0.713 0.000 1.110 178 N CA 0.256 53.089 53.050 -0.361 0.000 0.912 178 N CB -0.374 37.880 38.487 -0.387 0.000 0.968 178 N HN 0.455 nan 8.380 nan 0.000 0.448 179 F N 1.332 121.150 119.950 -0.221 0.000 2.335 179 F HA 0.245 4.773 4.527 0.000 0.000 0.365 179 F C 0.398 176.131 175.800 -0.111 0.000 1.122 179 F CA -0.766 57.119 58.000 -0.192 0.000 1.151 179 F CB 0.218 39.159 39.000 -0.098 0.000 1.282 179 F HN 0.006 nan 8.300 nan 0.000 0.513 180 H N 1.214 120.301 119.070 0.028 0.000 2.505 180 H HA 0.104 4.661 4.556 0.000 0.000 0.351 180 H C 0.515 175.831 175.328 -0.019 0.000 1.151 180 H CA -0.914 55.129 56.048 -0.007 0.000 1.339 180 H CB 0.728 30.484 29.762 -0.011 0.000 1.483 180 H HN 0.586 nan 8.280 nan 0.000 0.558 181 D N 0.507 120.956 120.400 0.080 0.000 2.686 181 D HA -0.190 4.450 4.640 0.000 0.000 0.235 181 D C -0.519 175.763 176.300 -0.031 0.000 1.160 181 D CA 1.065 55.105 54.000 0.066 0.000 0.645 181 D CB -0.968 39.935 40.800 0.172 0.000 1.039 181 D HN 0.642 nan 8.370 nan 0.000 0.423 182 M N -2.643 116.728 119.600 -0.381 0.000 2.682 182 M HA 0.734 5.214 4.480 0.000 0.000 0.272 182 M C -1.783 174.214 176.300 -0.504 0.000 1.232 182 M CA -0.906 54.214 55.300 -0.300 0.000 0.849 182 M CB 1.652 34.227 32.600 -0.043 0.000 1.695 182 M HN 0.040 nan 8.290 nan 0.000 0.481 183 A N 1.852 124.551 122.820 -0.201 0.000 2.355 183 A HA 0.833 5.154 4.320 0.000 0.000 0.324 183 A C -0.894 176.675 177.584 -0.025 0.000 1.117 183 A CA -0.791 51.228 52.037 -0.030 0.000 0.785 183 A CB 1.135 20.295 19.000 0.266 0.000 1.254 183 A HN 0.701 nan 8.150 nan 0.000 0.453 184 I N 2.199 122.759 120.570 -0.017 0.000 2.312 184 I HA 0.239 4.409 4.170 0.000 0.000 0.290 184 I C -0.607 175.482 176.117 -0.047 0.000 1.008 184 I CA -0.424 60.845 61.300 -0.052 0.000 1.226 184 I CB 0.299 38.288 38.000 -0.018 0.000 1.371 184 I HN 0.591 nan 8.210 nan 0.000 0.468 185 N N 5.318 123.909 118.700 -0.181 0.000 2.446 185 N HA 0.421 5.161 4.740 0.000 0.000 0.265 185 N C -1.013 174.544 175.510 0.078 0.000 0.975 185 N CA -0.280 52.673 53.050 -0.163 0.000 0.928 185 N CB 1.491 39.709 38.487 -0.449 0.000 1.160 185 N HN 0.482 nan 8.380 nan 0.000 0.495 186 C N 2.608 121.985 119.300 0.129 0.000 2.355 186 C HA 0.727 5.187 4.460 0.000 0.000 0.332 186 C C -0.450 174.707 174.990 0.278 0.000 1.255 186 C CA -0.829 58.307 59.018 0.197 0.000 1.792 186 C CB -1.173 26.666 27.740 0.165 0.000 2.300 186 C HN 0.784 nan 8.230 nan 0.000 0.515 187 F N 0.845 120.895 119.950 0.166 0.000 2.643 187 F HA 0.958 5.485 4.527 0.000 0.000 0.314 187 F C -0.443 175.516 175.800 0.264 0.000 1.096 187 F CA -0.986 57.136 58.000 0.203 0.000 0.953 187 F CB 1.112 40.242 39.000 0.217 0.000 1.345 187 F HN 0.772 nan 8.300 nan 0.000 0.468 188 A N 0.675 123.757 122.820 0.437 0.000 2.608 188 A HA 0.927 5.247 4.320 0.000 0.000 0.292 188 A C -0.482 177.270 177.584 0.279 0.000 1.066 188 A CA -0.156 52.062 52.037 0.302 0.000 0.676 188 A CB 0.993 20.034 19.000 0.068 0.000 1.277 188 A HN 2.516 nan 8.150 nan 0.000 0.413 189 G N -1.030 107.694 108.800 -0.126 0.000 2.356 189 G HA2 0.763 4.723 3.960 0.000 0.000 0.266 189 G HA3 0.763 4.723 3.960 0.000 0.000 0.266 189 G C -0.683 173.468 174.900 -1.249 0.000 1.312 189 G CA 0.589 45.184 45.100 -0.843 0.000 0.922 189 G HN 2.686 nan 8.290 nan 0.000 0.480 190 A N -1.938 119.930 122.820 -1.587 0.000 2.583 190 A HA 0.973 5.293 4.320 0.000 0.000 0.298 190 A C 0.975 178.248 177.584 -0.520 0.000 1.055 190 A CA 1.391 52.977 52.037 -0.750 0.000 0.714 190 A CB 0.764 19.558 19.000 -0.345 0.000 1.277 190 A HN 2.871 nan 8.150 nan 0.000 0.406 191 G N 1.578 110.341 108.800 -0.061 0.000 2.596 191 G HA2 -0.334 3.626 3.960 0.000 0.000 0.304 191 G HA3 -0.334 3.626 3.960 0.000 0.000 0.304 191 G C 1.180 176.182 174.900 0.171 0.000 1.189 191 G CA 1.297 46.428 45.100 0.050 0.000 0.986 191 G HN 1.459 nan 8.290 nan 0.000 0.548 192 R N 1.078 121.618 120.500 0.066 0.000 2.240 192 R HA 0.137 4.478 4.340 0.000 0.000 0.203 192 R C 0.810 177.192 176.300 0.136 0.000 1.011 192 R CA 0.542 56.721 56.100 0.132 0.000 1.007 192 R CB 0.004 30.350 30.300 0.077 0.000 0.911 192 R HN 0.474 nan 8.270 nan 0.000 0.468 193 R N 0.005 120.422 120.500 -0.138 0.000 2.393 193 R HA 0.192 4.532 4.340 0.000 0.000 0.315 193 R C -1.667 174.308 176.300 -0.542 0.000 0.952 193 R CA -0.393 55.589 56.100 -0.196 0.000 0.842 193 R CB 1.209 31.412 30.300 -0.162 0.000 1.163 193 R HN -0.019 nan 8.270 nan 0.000 0.450 194 W N 1.609 122.884 121.300 -0.041 0.000 2.950 194 W HA 0.495 5.155 4.660 0.000 0.000 0.340 194 W C 0.135 176.640 176.519 -0.024 0.000 1.139 194 W CA -0.739 56.600 57.345 -0.009 0.000 1.188 194 W CB 1.366 30.808 29.460 -0.030 0.000 1.426 194 W HN 0.073 nan 8.180 nan 0.000 0.531 195 R N 1.372 122.005 120.500 0.221 0.000 2.740 195 R HA 0.741 5.081 4.340 0.000 0.000 0.282 195 R C -0.901 175.507 176.300 0.179 0.000 0.969 195 R CA -0.892 55.279 56.100 0.119 0.000 0.918 195 R CB 2.183 32.515 30.300 0.053 0.000 1.175 195 R HN 0.458 nan 8.270 nan 0.000 0.464 196 S N 1.199 116.946 115.700 0.079 0.000 2.569 196 S HA 0.669 5.139 4.470 0.000 0.000 0.280 196 S C -1.226 173.345 174.600 -0.049 0.000 1.111 196 S CA -0.768 57.473 58.200 0.069 0.000 0.887 196 S CB 1.475 64.692 63.200 0.029 0.000 1.095 196 S HN 0.510 nan 8.310 nan 0.000 0.476 197 R N 2.172 122.604 120.500 -0.114 0.000 2.686 197 R HA 0.526 4.866 4.340 0.000 0.000 0.283 197 R C -1.108 174.870 176.300 -0.537 0.000 0.978 197 R CA -0.801 55.093 56.100 -0.344 0.000 0.897 197 R CB 2.019 32.102 30.300 -0.362 0.000 1.192 197 R HN 0.540 nan 8.270 nan 0.000 0.457 198 M N 3.598 122.813 119.600 -0.643 0.000 2.393 198 M HA 0.486 4.966 4.480 0.000 0.000 0.316 198 M C -1.877 174.016 176.300 -0.678 0.000 1.087 198 M CA -0.598 54.387 55.300 -0.525 0.000 0.937 198 M CB 1.420 33.886 32.600 -0.224 0.000 1.668 198 M HN 0.546 nan 8.290 nan 0.000 0.438 199 F N 1.847 121.815 119.950 0.030 0.000 2.529 199 F HA 0.558 5.085 4.527 0.000 0.000 0.320 199 F C 0.178 176.005 175.800 0.045 0.000 1.118 199 F CA -0.755 57.282 58.000 0.063 0.000 0.915 199 F CB 2.090 41.143 39.000 0.088 0.000 1.161 199 F HN 0.553 nan 8.300 nan 0.000 0.445 200 S N 4.009 119.843 115.700 0.224 0.000 2.423 200 S HA 0.374 4.844 4.470 0.000 0.000 0.213 200 S C -2.352 172.304 174.600 0.093 0.000 1.131 200 S CA -1.059 57.205 58.200 0.106 0.000 1.155 200 S CB 0.945 64.179 63.200 0.056 0.000 1.202 200 S HN 0.249 nan 8.310 nan 0.000 0.441 201 P HA -0.085 nan 4.420 nan 0.000 0.216 201 P C 1.580 178.914 177.300 0.056 0.000 1.153 201 P CA 1.699 64.855 63.100 0.093 0.000 0.858 201 P CB 0.141 31.914 31.700 0.120 0.000 0.789 202 A N -1.307 121.500 122.820 -0.023 0.000 1.917 202 A HA -0.217 4.103 4.320 0.000 0.000 0.219 202 A C 1.512 179.120 177.584 0.040 0.000 1.182 202 A CA 1.702 53.695 52.037 -0.073 0.000 0.633 202 A CB -1.809 17.025 19.000 -0.277 0.000 0.819 202 A HN 0.186 nan 8.150 nan 0.000 0.448 203 Y N -0.989 119.362 120.300 0.085 0.000 2.468 203 Y HA 0.398 4.948 4.550 0.000 0.000 0.268 203 Y C 1.720 177.661 175.900 0.068 0.000 1.177 203 Y CA -0.546 57.596 58.100 0.070 0.000 1.265 203 Y CB -0.682 37.820 38.460 0.070 0.000 1.103 203 Y HN 0.457 nan 8.280 nan 0.000 0.522 204 G N 0.351 109.260 108.800 0.181 0.000 2.149 204 G HA2 -0.183 3.777 3.960 0.000 0.000 0.235 204 G HA3 -0.183 3.777 3.960 0.000 0.000 0.235 204 G C -0.522 174.440 174.900 0.104 0.000 1.018 204 G CA 0.278 45.451 45.100 0.123 0.000 0.728 204 G HN 0.310 nan 8.290 nan 0.000 0.508 205 V N 0.039 120.022 119.914 0.115 0.000 2.577 205 V HA 0.568 4.688 4.120 0.000 0.000 0.303 205 V C 1.248 177.393 176.094 0.085 0.000 1.042 205 V CA 0.077 62.430 62.300 0.089 0.000 0.872 205 V CB 1.868 33.749 31.823 0.097 0.000 0.998 205 V HN 0.301 nan 8.190 nan 0.000 0.423 206 V N 4.571 124.504 119.914 0.032 0.000 2.270 206 V HA 0.047 4.167 4.120 0.000 0.000 0.245 206 V C 0.909 177.099 176.094 0.161 0.000 1.043 206 V CA 1.980 64.270 62.300 -0.017 0.000 1.014 206 V CB -0.198 31.522 31.823 -0.172 0.000 0.645 206 V HN 0.913 nan 8.190 nan 0.000 0.447 207 E N -0.416 119.846 120.200 0.104 0.000 2.291 207 E HA 0.313 4.663 4.350 0.000 0.000 0.276 207 E C -1.631 174.949 176.600 -0.033 0.000 0.896 207 E CA -0.576 55.861 56.400 0.062 0.000 0.774 207 E CB 1.822 31.586 29.700 0.107 0.000 1.227 207 E HN 0.282 nan 8.360 nan 0.000 0.413 208 D N 2.523 122.868 120.400 -0.093 0.000 2.225 208 D HA 0.437 5.078 4.640 0.000 0.000 0.249 208 D C 0.501 176.732 176.300 -0.115 0.000 1.052 208 D CA 0.185 54.141 54.000 -0.073 0.000 0.909 208 D CB 1.783 42.559 40.800 -0.040 0.000 1.186 208 D HN 0.460 nan 8.370 nan 0.000 0.431 209 A N 2.635 125.387 122.820 -0.112 0.000 1.898 209 A HA 0.427 4.747 4.320 0.000 0.000 0.214 209 A C 0.759 178.255 177.584 -0.147 0.000 1.183 209 A CA 1.155 53.117 52.037 -0.125 0.000 0.622 209 A CB -0.094 18.832 19.000 -0.123 0.000 0.824 209 A HN 0.637 nan 8.150 nan 0.000 0.444 210 A N -0.731 121.991 122.820 -0.165 0.000 2.547 210 A HA 0.539 4.859 4.320 0.000 0.000 0.279 210 A C -0.449 177.048 177.584 -0.146 0.000 1.088 210 A CA -0.244 51.675 52.037 -0.196 0.000 0.796 210 A CB 0.347 19.284 19.000 -0.105 0.000 1.308 210 A HN 0.041 nan 8.150 nan 0.000 0.415 211 T N 2.423 116.864 114.554 -0.188 0.000 3.316 211 T HA 0.346 4.697 4.350 0.000 0.000 0.341 211 T C 1.663 176.254 174.700 -0.181 0.000 1.397 211 T CA 0.507 62.536 62.100 -0.119 0.000 1.085 211 T CB 0.684 69.461 68.868 -0.151 0.000 1.160 211 T HN 0.929 nan 8.240 nan 0.000 0.694 212 G N 2.216 110.985 108.800 -0.051 0.000 2.469 212 G HA2 -0.258 3.703 3.960 0.000 0.000 0.220 212 G HA3 -0.258 3.703 3.960 0.000 0.000 0.220 212 G C 1.700 176.627 174.900 0.045 0.000 1.136 212 G CA 1.203 46.319 45.100 0.026 0.000 0.759 212 G HN 0.695 nan 8.290 nan 0.000 0.562 213 S N 0.098 115.829 115.700 0.052 0.000 2.562 213 S HA 0.463 4.934 4.470 0.000 0.000 0.221 213 S C 2.114 176.712 174.600 -0.003 0.000 0.975 213 S CA 0.901 59.220 58.200 0.197 0.000 0.918 213 S CB 0.308 63.737 63.200 0.381 0.000 0.772 213 S HN 0.545 nan 8.310 nan 0.000 0.531 214 A N 1.049 123.674 122.820 -0.324 0.000 2.147 214 A HA 0.716 5.037 4.320 0.000 0.000 0.211 214 A C 2.244 179.744 177.584 -0.141 0.000 1.160 214 A CA 0.621 52.443 52.037 -0.359 0.000 0.781 214 A CB -0.805 17.834 19.000 -0.602 0.000 0.842 214 A HN 0.625 nan 8.150 nan 0.000 0.475 215 A N 0.149 122.864 122.820 -0.175 0.000 1.877 215 A HA 0.103 4.424 4.320 0.000 0.000 0.216 215 A C 2.330 179.789 177.584 -0.209 0.000 1.186 215 A CA 1.957 53.870 52.037 -0.206 0.000 0.620 215 A CB -1.301 17.575 19.000 -0.207 0.000 0.822 215 A HN 0.643 nan 8.150 nan 0.000 0.443 216 G N -0.070 108.658 108.800 -0.120 0.000 2.433 216 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 216 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 216 G C -0.238 174.513 174.900 -0.248 0.000 1.186 216 G CA 1.245 46.271 45.100 -0.123 0.000 0.779 216 G HN 0.476 nan 8.290 nan 0.000 0.543 217 P HA -0.100 nan 4.420 nan 0.000 0.216 217 P C 2.001 178.626 177.300 -1.125 0.000 1.150 217 P CA 0.594 63.337 63.100 -0.595 0.000 0.843 217 P CB -0.066 31.464 31.700 -0.283 0.000 0.787 218 L N -0.398 120.210 121.223 -1.025 0.000 2.046 218 L HA -0.095 4.245 4.340 0.000 0.000 0.208 218 L C 2.212 178.513 176.870 -0.948 0.000 1.077 218 L CA 2.032 56.095 54.840 -1.296 0.000 0.747 218 L CB -1.581 39.910 42.059 -0.946 0.000 0.896 218 L HN -0.123 nan 8.230 nan 0.000 0.432 219 A N -0.287 122.138 122.820 -0.659 0.000 1.908 219 A HA -0.205 4.116 4.320 0.000 0.000 0.218 219 A C 2.264 179.502 177.584 -0.577 0.000 1.181 219 A CA 2.142 53.851 52.037 -0.547 0.000 0.627 219 A CB -0.891 17.907 19.000 -0.337 0.000 0.818 219 A HN 0.518 nan 8.150 nan 0.000 0.445 220 I N -1.574 118.682 120.570 -0.524 0.000 2.179 220 I HA -0.283 3.887 4.170 0.000 0.000 0.242 220 I C 2.524 178.277 176.117 -0.607 0.000 1.088 220 I CA 1.854 62.867 61.300 -0.478 0.000 1.357 220 I CB -0.527 37.260 38.000 -0.355 0.000 1.051 220 I HN 0.479 nan 8.210 nan 0.000 0.409 221 H N 1.250 119.819 119.070 -0.836 0.000 2.290 221 H HA -0.146 4.410 4.556 0.000 0.000 0.298 221 H C 2.143 177.053 175.328 -0.696 0.000 1.087 221 H CA 1.846 57.472 56.048 -0.703 0.000 1.291 221 H CB -0.244 28.932 29.762 -0.976 0.000 1.369 221 H HN 0.166 nan 8.280 nan 0.000 0.492 222 L N -0.660 120.058 121.223 -0.842 0.000 2.079 222 L HA -0.178 4.162 4.340 0.000 0.000 0.210 222 L C 2.755 179.176 176.870 -0.748 0.000 1.081 222 L CA 1.125 55.425 54.840 -0.899 0.000 0.752 222 L CB -0.591 40.844 42.059 -1.041 0.000 0.896 222 L HN 0.398 nan 8.230 nan 0.000 0.433 223 A N -0.159 122.178 122.820 -0.806 0.000 1.898 223 A HA -0.131 4.189 4.320 0.000 0.000 0.214 223 A C 2.377 179.473 177.584 -0.814 0.000 1.183 223 A CA 0.948 52.419 52.037 -0.942 0.000 0.622 223 A CB -0.357 17.666 19.000 -1.628 0.000 0.824 223 A HN 0.264 nan 8.150 nan 0.000 0.444 224 R N -0.852 119.195 120.500 -0.755 0.000 2.081 224 R HA -0.105 4.235 4.340 0.000 0.000 0.235 224 R C 1.084 177.012 176.300 -0.621 0.000 1.131 224 R CA 1.419 57.186 56.100 -0.555 0.000 0.960 224 R CB -0.339 29.549 30.300 -0.688 0.000 0.856 224 R HN 0.590 nan 8.270 nan 0.000 0.436 225 H N -0.957 117.854 119.070 -0.431 0.000 2.538 225 H HA 0.173 4.729 4.556 0.000 0.000 0.286 225 H C 1.066 176.198 175.328 -0.328 0.000 1.035 225 H CA 0.710 56.533 56.048 -0.376 0.000 1.169 225 H CB 0.558 30.004 29.762 -0.527 0.000 1.417 225 H HN 0.502 nan 8.280 nan 0.000 0.567 226 G N 1.315 109.969 108.800 -0.244 0.000 2.148 226 G HA2 -0.291 3.669 3.960 0.000 0.000 0.254 226 G HA3 -0.291 3.669 3.960 0.000 0.000 0.254 226 G C 1.149 175.967 174.900 -0.136 0.000 0.981 226 G CA 0.315 45.330 45.100 -0.141 0.000 0.670 226 G HN 0.326 nan 8.290 nan 0.000 0.528 227 Q N -0.585 119.062 119.800 -0.253 0.000 2.376 227 Q HA 0.345 4.685 4.340 0.000 0.000 0.206 227 Q C 1.728 177.693 176.000 -0.058 0.000 0.921 227 Q CA 1.464 57.198 55.803 -0.116 0.000 0.911 227 Q CB 0.361 28.987 28.738 -0.186 0.000 1.032 227 Q HN 1.054 nan 8.270 nan 0.000 0.510 228 I N -3.082 117.368 120.570 -0.201 0.000 3.174 228 I HA 0.480 4.650 4.170 0.000 0.000 0.313 228 I C -0.880 175.096 176.117 -0.233 0.000 1.155 228 I CA -1.296 59.909 61.300 -0.159 0.000 0.977 228 I CB 2.205 40.091 38.000 -0.190 0.000 1.248 228 I HN -0.247 nan 8.210 nan 0.000 0.453 229 E N 1.399 121.500 120.200 -0.164 0.000 2.318 229 E HA 0.382 4.732 4.350 0.000 0.000 0.265 229 E C -1.384 175.077 176.600 -0.231 0.000 1.069 229 E CA -0.679 55.624 56.400 -0.161 0.000 0.893 229 E CB 1.055 30.733 29.700 -0.036 0.000 1.076 229 E HN 0.331 nan 8.360 nan 0.000 0.414 230 F N 0.754 120.650 119.950 -0.090 0.000 2.572 230 F HA 0.171 4.698 4.527 0.000 0.000 0.370 230 F C 1.722 177.488 175.800 -0.058 0.000 1.103 230 F CA 1.701 59.650 58.000 -0.085 0.000 1.286 230 F CB 0.478 39.436 39.000 -0.071 0.000 1.105 230 F HN 0.750 nan 8.300 nan 0.000 0.583 231 G N 1.792 110.657 108.800 0.109 0.000 2.176 231 G HA2 -0.302 3.658 3.960 0.000 0.000 0.253 231 G HA3 -0.302 3.658 3.960 0.000 0.000 0.253 231 G C 0.134 175.042 174.900 0.014 0.000 0.979 231 G CA 0.096 45.229 45.100 0.055 0.000 0.641 231 G HN 0.701 nan 8.290 nan 0.000 0.530 232 Q N 1.457 121.245 119.800 -0.019 0.000 2.274 232 Q HA 0.540 4.880 4.340 0.000 0.000 0.256 232 Q C -2.387 173.601 176.000 -0.019 0.000 0.927 232 Q CA -2.130 53.662 55.803 -0.019 0.000 0.939 232 Q CB 1.757 30.474 28.738 -0.034 0.000 1.201 232 Q HN 0.250 nan 8.270 nan 0.000 0.426 233 P HA 0.068 nan 4.420 nan 0.000 0.275 233 P C -0.986 176.356 177.300 0.070 0.000 1.227 233 P CA -0.210 62.916 63.100 0.043 0.000 0.781 233 P CB 1.005 32.746 31.700 0.069 0.000 0.906 234 V N -0.655 119.301 119.914 0.070 0.000 2.864 234 V HA 0.589 4.709 4.120 0.000 0.000 0.314 234 V C -0.246 175.924 176.094 0.127 0.000 1.073 234 V CA -1.132 61.233 62.300 0.107 0.000 0.956 234 V CB 1.978 33.815 31.823 0.024 0.000 1.023 234 V HN 0.503 nan 8.190 nan 0.000 0.435 235 E N 2.005 122.280 120.200 0.125 0.000 2.151 235 E HA 0.640 4.990 4.350 0.000 0.000 0.275 235 E C -1.377 175.183 176.600 -0.066 0.000 0.936 235 E CA -0.720 55.638 56.400 -0.069 0.000 0.777 235 E CB 1.538 31.245 29.700 0.012 0.000 1.108 235 E HN 0.761 nan 8.360 nan 0.000 0.401 236 I N 5.519 125.963 120.570 -0.210 0.000 2.382 236 I HA 0.222 4.392 4.170 0.000 0.000 0.286 236 I C -0.902 175.097 176.117 -0.197 0.000 1.002 236 I CA -0.936 60.288 61.300 -0.128 0.000 1.135 236 I CB 1.317 39.218 38.000 -0.165 0.000 1.288 236 I HN 0.416 nan 8.210 nan 0.000 0.448 237 L N 7.347 128.503 121.223 -0.111 0.000 2.265 237 L HA 0.475 4.815 4.340 0.000 0.000 0.289 237 L C -0.444 176.371 176.870 -0.091 0.000 1.033 237 L CA 0.271 55.040 54.840 -0.118 0.000 0.814 237 L CB 1.207 43.216 42.059 -0.084 0.000 1.203 237 L HN 0.635 nan 8.230 nan 0.000 0.423 238 Q N 3.337 123.063 119.800 -0.123 0.000 2.351 238 Q HA 0.595 4.935 4.340 0.000 0.000 0.273 238 Q C 0.615 176.552 176.000 -0.105 0.000 1.077 238 Q CA -0.037 55.694 55.803 -0.120 0.000 0.843 238 Q CB 1.731 30.368 28.738 -0.168 0.000 1.367 238 Q HN 0.972 nan 8.270 nan 0.000 0.449 239 G N 0.908 109.646 108.800 -0.104 0.000 2.143 239 G HA2 -0.243 3.718 3.960 0.000 0.000 0.249 239 G HA3 -0.243 3.718 3.960 0.000 0.000 0.249 239 G C 0.473 175.336 174.900 -0.061 0.000 0.981 239 G CA 0.366 45.412 45.100 -0.091 0.000 0.665 239 G HN 0.482 nan 8.290 nan 0.000 0.528 240 V N 0.123 120.005 119.914 -0.052 0.000 2.307 240 V HA -0.125 3.996 4.120 0.000 0.000 0.245 240 V C 2.631 178.710 176.094 -0.025 0.000 1.045 240 V CA 2.870 65.149 62.300 -0.035 0.000 1.024 240 V CB -0.393 31.412 31.823 -0.030 0.000 0.651 240 V HN 0.505 nan 8.190 nan 0.000 0.449 241 E N 0.552 120.738 120.200 -0.024 0.000 2.160 241 E HA -0.172 4.179 4.350 0.000 0.000 0.195 241 E C 1.781 178.378 176.600 -0.006 0.000 0.991 241 E CA 1.638 58.031 56.400 -0.011 0.000 0.810 241 E CB -0.344 29.352 29.700 -0.007 0.000 0.742 241 E HN 0.873 nan 8.360 nan 0.000 0.466 242 I N -4.213 116.349 120.570 -0.013 0.000 3.861 242 I HA 0.400 4.571 4.170 0.000 0.000 0.329 242 I C 1.069 177.176 176.117 -0.018 0.000 1.321 242 I CA 0.336 61.630 61.300 -0.009 0.000 1.126 242 I CB 0.101 38.094 38.000 -0.011 0.000 1.018 242 I HN 0.094 nan 8.210 nan 0.000 0.407 243 G N 2.585 111.374 108.800 -0.019 0.000 2.160 243 G HA2 -0.295 3.665 3.960 0.000 0.000 0.251 243 G HA3 -0.295 3.665 3.960 0.000 0.000 0.251 243 G C 0.238 175.120 174.900 -0.029 0.000 1.008 243 G CA 0.068 45.157 45.100 -0.019 0.000 0.724 243 G HN 0.638 nan 8.290 nan 0.000 0.514 244 R N 0.524 121.000 120.500 -0.039 0.000 2.748 244 R HA 0.269 4.610 4.340 0.000 0.000 0.283 244 R C -2.690 173.580 176.300 -0.049 0.000 1.507 244 R CA -1.676 54.394 56.100 -0.049 0.000 1.666 244 R CB 1.489 31.750 30.300 -0.065 0.000 1.237 244 R HN 0.235 nan 8.270 nan 0.000 0.633 245 P HA -0.019 nan 4.420 nan 0.000 0.264 245 P C -0.575 176.706 177.300 -0.031 0.000 1.193 245 P CA 0.356 63.434 63.100 -0.037 0.000 0.763 245 P CB 1.166 32.853 31.700 -0.022 0.000 0.810 246 S N 2.746 118.415 115.700 -0.053 0.000 2.614 246 S HA 0.429 4.900 4.470 0.000 0.000 0.288 246 S C -0.715 173.827 174.600 -0.096 0.000 1.137 246 S CA -0.540 57.637 58.200 -0.038 0.000 0.992 246 S CB 1.092 64.250 63.200 -0.070 0.000 1.026 246 S HN 0.330 nan 8.310 nan 0.000 0.486 247 L N 4.447 125.640 121.223 -0.049 0.000 2.280 247 L HA 0.640 4.980 4.340 0.000 0.000 0.287 247 L C -0.947 175.767 176.870 -0.261 0.000 1.023 247 L CA -0.144 54.571 54.840 -0.208 0.000 0.819 247 L CB 0.688 42.655 42.059 -0.152 0.000 1.212 247 L HN 0.685 nan 8.230 nan 0.000 0.420 248 M N 5.238 124.539 119.600 -0.498 0.000 2.383 248 M HA 0.468 4.948 4.480 0.000 0.000 0.325 248 M C -1.326 174.687 176.300 -0.480 0.000 1.092 248 M CA -0.306 54.736 55.300 -0.430 0.000 0.961 248 M CB 1.818 34.001 32.600 -0.696 0.000 1.672 248 M HN 0.290 nan 8.290 nan 0.000 0.438 249 F N 1.463 121.460 119.950 0.079 0.000 2.469 249 F HA 0.836 5.364 4.527 0.000 0.000 0.332 249 F C 0.176 175.987 175.800 0.018 0.000 1.103 249 F CA -0.635 57.390 58.000 0.043 0.000 0.979 249 F CB 1.824 40.861 39.000 0.063 0.000 1.137 249 F HN 0.644 nan 8.300 nan 0.000 0.463 250 A N 3.180 126.073 122.820 0.123 0.000 2.556 250 A HA 0.853 5.173 4.320 0.000 0.000 0.294 250 A C -1.438 176.146 177.584 0.000 0.000 1.091 250 A CA -0.846 51.209 52.037 0.030 0.000 0.704 250 A CB 2.255 21.208 19.000 -0.078 0.000 1.300 250 A HN 0.744 nan 8.150 nan 0.000 0.406 251 K N 0.376 120.766 120.400 -0.016 0.000 2.543 251 K HA 0.672 4.992 4.320 0.000 0.000 0.255 251 K C -1.468 175.118 176.600 -0.024 0.000 0.934 251 K CA -0.280 55.992 56.287 -0.026 0.000 0.810 251 K CB 2.064 34.568 32.500 0.008 0.000 1.315 251 K HN 1.346 nan 8.250 nan 0.000 0.433 252 A N 3.778 126.584 122.820 -0.023 0.000 2.291 252 A HA 0.441 4.761 4.320 0.000 0.000 0.311 252 A C -1.070 176.606 177.584 0.153 0.000 1.224 252 A CA -0.617 51.451 52.037 0.052 0.000 0.821 252 A CB 0.781 19.806 19.000 0.042 0.000 1.172 252 A HN 0.781 nan 8.150 nan 0.000 0.494 253 E N 1.175 121.439 120.200 0.106 0.000 2.231 253 E HA 0.623 4.973 4.350 0.000 0.000 0.277 253 E C 0.774 177.395 176.600 0.035 0.000 0.999 253 E CA 0.484 56.937 56.400 0.088 0.000 0.827 253 E CB 1.681 31.405 29.700 0.039 0.000 1.101 253 E HN 1.239 nan 8.360 nan 0.000 0.393 254 G N 2.389 111.176 108.800 -0.022 0.000 2.659 254 G HA2 -0.169 3.791 3.960 0.000 0.000 0.214 254 G HA3 -0.169 3.791 3.960 0.000 0.000 0.214 254 G C -0.875 173.766 174.900 -0.431 0.000 1.191 254 G CA -0.174 44.835 45.100 -0.151 0.000 1.141 254 G HN 0.670 nan 8.290 nan 0.000 0.581 255 R N -1.178 118.944 120.500 -0.631 0.000 2.752 255 R HA 0.819 5.160 4.340 0.000 0.000 0.271 255 R C 1.258 177.082 176.300 -0.794 0.000 1.026 255 R CA 0.285 55.727 56.100 -1.096 0.000 0.901 255 R CB 1.015 31.009 30.300 -0.510 0.000 1.243 255 R HN 1.675 nan 8.270 nan 0.000 0.463 256 A N 0.849 123.299 122.820 -0.616 0.000 1.908 256 A HA -0.197 4.123 4.320 0.000 0.000 0.218 256 A C 1.504 179.190 177.584 0.170 0.000 1.181 256 A CA 2.005 54.052 52.037 0.018 0.000 0.627 256 A CB -0.745 18.402 19.000 0.245 0.000 0.818 256 A HN 0.829 nan 8.150 nan 0.000 0.445 257 E N -1.190 119.020 120.200 0.018 0.000 2.358 257 E HA -0.009 4.341 4.350 0.000 0.000 0.195 257 E C 1.038 177.621 176.600 -0.028 0.000 1.010 257 E CA 0.777 57.180 56.400 0.004 0.000 0.856 257 E CB 0.168 29.855 29.700 -0.022 0.000 0.795 257 E HN 0.681 nan 8.360 nan 0.000 0.504 258 Q N 0.703 120.466 119.800 -0.061 0.000 3.605 258 Q HA 0.224 4.564 4.340 0.000 0.000 0.222 258 Q C -1.381 174.574 176.000 -0.076 0.000 0.915 258 Q CA -0.131 55.636 55.803 -0.059 0.000 0.731 258 Q CB 0.405 29.103 28.738 -0.066 0.000 1.423 258 Q HN 0.144 nan 8.270 nan 0.000 0.446 259 L N 1.475 122.686 121.223 -0.020 0.000 2.360 259 L HA 0.218 4.558 4.340 0.000 0.000 0.276 259 L C 1.234 178.103 176.870 -0.002 0.000 1.121 259 L CA 0.193 55.030 54.840 -0.006 0.000 0.845 259 L CB 1.142 43.254 42.059 0.089 0.000 1.143 259 L HN 0.478 nan 8.230 nan 0.000 0.452 260 T N 2.121 116.669 114.554 -0.010 0.000 3.010 260 T HA 0.089 4.439 4.350 0.000 0.000 0.252 260 T C 0.550 175.253 174.700 0.004 0.000 1.047 260 T CA 0.623 62.719 62.100 -0.006 0.000 1.140 260 T CB 0.121 68.982 68.868 -0.013 0.000 0.885 260 T HN 0.476 nan 8.240 nan 0.000 0.464 261 R N 0.189 120.696 120.500 0.012 0.000 2.594 261 R HA 0.510 4.850 4.340 0.000 0.000 0.265 261 R C -2.440 173.869 176.300 0.016 0.000 1.070 261 R CA -0.363 55.741 56.100 0.008 0.000 0.909 261 R CB 1.703 32.006 30.300 0.005 0.000 1.243 261 R HN -0.039 nan 8.270 nan 0.000 0.455 262 V N 3.355 123.271 119.914 0.004 0.000 2.380 262 V HA 0.337 4.457 4.120 0.000 0.000 0.286 262 V C -0.465 175.626 176.094 -0.005 0.000 1.015 262 V CA -0.624 61.678 62.300 0.003 0.000 0.834 262 V CB 1.393 33.220 31.823 0.006 0.000 1.009 262 V HN 0.713 nan 8.190 nan 0.000 0.428 263 E N 3.792 123.992 120.200 0.001 0.000 2.175 263 E HA 0.683 5.034 4.350 0.000 0.000 0.278 263 E C -1.615 175.008 176.600 0.038 0.000 0.969 263 E CA -0.392 56.011 56.400 0.006 0.000 0.796 263 E CB 2.049 31.754 29.700 0.008 0.000 1.104 263 E HN 0.464 nan 8.360 nan 0.000 0.395 264 V N 3.442 123.395 119.914 0.065 0.000 2.638 264 V HA 0.428 4.548 4.120 0.000 0.000 0.306 264 V C -0.474 175.739 176.094 0.199 0.000 1.052 264 V CA -0.566 61.823 62.300 0.148 0.000 0.885 264 V CB 1.831 33.763 31.823 0.183 0.000 0.999 264 V HN 0.804 nan 8.190 nan 0.000 0.424 265 S N 2.527 118.410 115.700 0.305 0.000 2.627 265 S HA 1.033 5.504 4.470 0.000 0.000 0.283 265 S C -0.394 174.504 174.600 0.497 0.000 1.127 265 S CA -0.158 58.218 58.200 0.293 0.000 0.863 265 S CB 2.446 65.744 63.200 0.163 0.000 1.121 265 S HN 1.621 nan 8.310 nan 0.000 0.479 266 G N 0.671 109.647 108.800 0.294 0.000 2.451 266 G HA2 0.430 4.391 3.960 0.000 0.000 0.292 266 G HA3 0.430 4.391 3.960 0.000 0.000 0.292 266 G C -1.979 172.990 174.900 0.115 0.000 1.427 266 G CA -0.962 44.362 45.100 0.373 0.000 0.792 266 G HN 0.663 nan 8.290 nan 0.000 0.498 267 N N -0.618 118.177 118.700 0.157 0.000 2.483 267 N HA 0.625 5.365 4.740 0.000 0.000 0.269 267 N C 0.232 175.728 175.510 -0.023 0.000 1.209 267 N CA 0.523 53.612 53.050 0.065 0.000 0.969 267 N CB 1.677 40.230 38.487 0.110 0.000 1.173 267 N HN 0.945 nan 8.380 nan 0.000 0.475 268 G N -1.121 107.662 108.800 -0.028 0.000 2.667 268 G HA2 0.553 4.513 3.960 0.000 0.000 0.298 268 G HA3 0.553 4.513 3.960 0.000 0.000 0.298 268 G C -1.506 173.389 174.900 -0.008 0.000 1.377 268 G CA -0.390 44.684 45.100 -0.043 0.000 0.964 268 G HN 0.397 nan 8.290 nan 0.000 0.493 269 V N 0.421 120.341 119.914 0.011 0.000 2.925 269 V HA 0.718 4.838 4.120 0.000 0.000 0.311 269 V C -0.097 176.025 176.094 0.047 0.000 1.104 269 V CA -0.561 61.756 62.300 0.028 0.000 0.954 269 V CB 2.400 34.250 31.823 0.044 0.000 1.022 269 V HN 0.836 nan 8.190 nan 0.000 0.427 270 T N 6.318 120.894 114.554 0.037 0.000 2.779 270 T HA 0.184 4.534 4.350 0.000 0.000 0.296 270 T C 0.319 175.071 174.700 0.087 0.000 0.938 270 T CA 0.503 62.630 62.100 0.044 0.000 1.119 270 T CB 0.519 69.387 68.868 0.001 0.000 0.891 270 T HN 0.646 nan 8.240 nan 0.000 0.526 271 F N 2.906 122.847 119.950 -0.015 0.000 2.374 271 F HA 0.481 5.009 4.527 0.000 0.000 0.291 271 F C 1.052 176.846 175.800 -0.010 0.000 1.084 271 F CA 0.442 58.437 58.000 -0.008 0.000 1.413 271 F CB 0.128 39.128 39.000 -0.000 0.000 1.099 271 F HN 0.655 nan 8.300 nan 0.000 0.534 272 G N 0.035 108.735 108.800 -0.166 0.000 2.623 272 G HA2 0.619 4.579 3.960 0.000 0.000 0.290 272 G HA3 0.619 4.579 3.960 0.000 0.000 0.290 272 G C -1.683 173.124 174.900 -0.154 0.000 1.437 272 G CA -1.091 43.855 45.100 -0.257 0.000 0.798 272 G HN 0.106 nan 8.290 nan 0.000 0.488 273 R N -1.056 119.305 120.500 -0.231 0.000 2.668 273 R HA 0.749 5.089 4.340 0.000 0.000 0.272 273 R C -0.263 175.736 176.300 -0.502 0.000 1.019 273 R CA -0.495 55.400 56.100 -0.342 0.000 0.894 273 R CB 2.545 32.724 30.300 -0.201 0.000 1.228 273 R HN 1.102 nan 8.270 nan 0.000 0.460 274 G N -0.089 108.159 108.800 -0.920 0.000 2.634 274 G HA2 0.552 4.512 3.960 0.000 0.000 0.309 274 G HA3 0.552 4.512 3.960 0.000 0.000 0.309 274 G C -1.348 173.276 174.900 -0.460 0.000 1.299 274 G CA -0.458 44.249 45.100 -0.656 0.000 0.798 274 G HN 0.554 nan 8.290 nan 0.000 0.490 275 T N -1.794 112.752 114.554 -0.014 0.000 2.909 275 T HA 0.704 5.054 4.350 0.000 0.000 0.299 275 T C -0.226 174.695 174.700 0.368 0.000 1.073 275 T CA -0.575 61.648 62.100 0.205 0.000 0.999 275 T CB 1.568 70.505 68.868 0.116 0.000 1.098 275 T HN 1.258 nan 8.240 nan 0.000 0.477 276 I N 0.241 121.065 120.570 0.422 0.000 2.822 276 I HA 0.684 4.854 4.170 0.000 0.000 0.312 276 I C 1.148 177.403 176.117 0.231 0.000 1.011 276 I CA -1.437 60.059 61.300 0.328 0.000 1.105 276 I CB 2.008 40.220 38.000 0.354 0.000 1.291 276 I HN 0.529 nan 8.210 nan 0.000 0.474 277 V N 1.267 121.279 119.914 0.163 0.000 3.646 277 V HA 0.242 4.363 4.120 0.000 0.000 0.277 277 V C 0.169 176.331 176.094 0.113 0.000 1.274 277 V CA 0.444 62.814 62.300 0.116 0.000 1.164 277 V CB -1.559 30.313 31.823 0.081 0.000 0.926 277 V HN 0.681 nan 8.190 nan 0.000 0.442 278 L N 0.000 121.318 121.223 0.158 0.000 2.949 278 L HA 0.000 4.340 4.340 0.000 0.000 0.249 278 L CA 0.000 54.938 54.840 0.164 0.000 0.813 278 L CB 0.000 42.108 42.059 0.081 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502