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 1u1x_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 0.000 176.221 176.300 -0.132 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.619 32.600 0.032 0.000 1.302 2 H N 1.406 120.596 119.070 0.199 0.000 2.466 2 H HA 0.464 5.020 4.556 -0.001 0.000 0.338 2 H C -0.493 175.049 175.328 0.356 0.000 1.091 2 H CA -0.551 55.668 56.048 0.285 0.000 1.207 2 H CB 1.075 31.043 29.762 0.344 0.000 1.466 2 H HN 0.391 nan 8.280 nan 0.000 0.493 3 N N 2.234 121.178 118.700 0.407 0.000 2.518 3 N HA 0.095 4.835 4.740 -0.001 0.000 0.266 3 N C -0.740 175.066 175.510 0.492 0.000 1.196 3 N CA -0.029 53.247 53.050 0.377 0.000 0.947 3 N CB 0.713 39.346 38.487 0.244 0.000 1.098 3 N HN 0.649 nan 8.380 nan 0.000 0.450 4 Y N -2.155 118.190 120.300 0.074 0.000 2.609 4 Y HA 0.775 5.325 4.550 -0.001 0.000 0.342 4 Y C -1.117 174.746 175.900 -0.061 0.000 1.058 4 Y CA -1.187 56.803 58.100 -0.183 0.000 1.055 4 Y CB 0.921 38.841 38.460 -0.899 0.000 1.292 4 Y HN 0.098 nan 8.280 nan 0.000 0.476 5 V N 3.190 123.056 119.914 -0.080 0.000 2.680 5 V HA 0.419 4.538 4.120 -0.001 0.000 0.309 5 V C -0.418 175.636 176.094 -0.067 0.000 1.052 5 V CA -0.943 61.287 62.300 -0.117 0.000 0.908 5 V CB 1.961 33.833 31.823 0.082 0.000 1.001 5 V HN 0.693 nan 8.190 nan 0.000 0.431 6 I N 5.261 125.813 120.570 -0.030 0.000 2.304 6 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 6 I C -0.632 175.543 176.117 0.097 0.000 1.018 6 I CA -0.221 61.135 61.300 0.093 0.000 1.260 6 I CB 0.916 39.068 38.000 0.253 0.000 1.390 6 I HN 0.291 nan 8.210 nan 0.000 0.475 7 I N 5.133 125.735 120.570 0.054 0.000 2.354 7 I HA 0.233 4.402 4.170 -0.001 0.000 0.292 7 I C -0.292 175.862 176.117 0.061 0.000 0.989 7 I CA -0.559 60.769 61.300 0.047 0.000 1.188 7 I CB 1.461 39.455 38.000 -0.009 0.000 1.342 7 I HN 0.456 nan 8.210 nan 0.000 0.457 8 D N 5.972 126.415 120.400 0.071 0.000 2.393 8 D HA 0.354 4.993 4.640 -0.001 0.000 0.232 8 D C 0.371 176.702 176.300 0.052 0.000 1.192 8 D CA 0.014 54.049 54.000 0.059 0.000 0.882 8 D CB 1.349 42.180 40.800 0.051 0.000 1.038 8 D HN 0.567 nan 8.370 nan 0.000 0.499 9 A N 2.025 124.892 122.820 0.077 0.000 2.354 9 A HA 0.449 4.769 4.320 -0.001 0.000 0.269 9 A C 0.095 177.735 177.584 0.092 0.000 1.109 9 A CA -0.343 51.687 52.037 -0.012 0.000 0.800 9 A CB -0.014 18.987 19.000 0.002 0.000 1.045 9 A HN 0.520 nan 8.150 nan 0.000 0.489 10 F N -1.371 118.620 119.950 0.068 0.000 3.058 10 F HA -0.105 4.421 4.527 -0.001 0.000 0.295 10 F C 0.647 176.456 175.800 0.014 0.000 0.875 10 F CA 1.054 59.073 58.000 0.032 0.000 1.150 10 F CB -1.774 37.218 39.000 -0.014 0.000 1.175 10 F HN 1.183 nan 8.300 nan 0.000 0.599 11 A N -0.495 122.417 122.820 0.154 0.000 2.572 11 A HA 0.786 5.105 4.320 -0.001 0.000 0.295 11 A C 0.600 178.238 177.584 0.090 0.000 1.072 11 A CA 0.068 52.169 52.037 0.107 0.000 0.691 11 A CB 1.161 20.208 19.000 0.078 0.000 1.291 11 A HN 0.610 nan 8.150 nan 0.000 0.404 12 S N -0.321 115.428 115.700 0.082 0.000 2.523 12 S HA 0.420 4.890 4.470 -0.001 0.000 0.217 12 S C 0.248 174.883 174.600 0.058 0.000 0.996 12 S CA 0.488 58.730 58.200 0.072 0.000 0.921 12 S CB 0.153 63.398 63.200 0.076 0.000 0.829 12 S HN 1.774 nan 8.310 nan 0.000 0.495 13 V N 2.052 122.001 119.914 0.058 0.000 2.971 13 V HA 0.576 4.696 4.120 -0.001 0.000 0.309 13 V C -3.071 173.065 176.094 0.069 0.000 1.130 13 V CA -2.366 59.968 62.300 0.058 0.000 0.964 13 V CB 2.252 34.104 31.823 0.048 0.000 1.029 13 V HN 0.021 nan 8.190 nan 0.000 0.427 14 P HA 0.422 nan 4.420 nan 0.000 0.269 14 P C 0.467 177.823 177.300 0.093 0.000 1.209 14 P CA 0.487 63.679 63.100 0.152 0.000 0.776 14 P CB 0.321 32.174 31.700 0.254 0.000 0.876 15 L N -2.219 119.013 121.223 0.014 0.000 4.610 15 L HA -0.221 4.119 4.340 -0.001 0.000 0.397 15 L C 0.591 177.437 176.870 -0.040 0.000 0.806 15 L CA 0.999 55.805 54.840 -0.057 0.000 2.169 15 L CB -1.380 40.673 42.059 -0.009 0.000 1.402 15 L HN 0.466 nan 8.230 nan 0.000 0.603 16 E N -0.123 120.072 120.200 -0.008 0.000 2.284 16 E HA 0.581 4.930 4.350 -0.001 0.000 0.255 16 E C 0.926 177.529 176.600 0.005 0.000 1.052 16 E CA -0.073 56.325 56.400 -0.003 0.000 0.904 16 E CB 1.169 30.879 29.700 0.017 0.000 1.217 16 E HN 0.146 nan 8.360 nan 0.000 0.438 17 G N 1.307 110.116 108.800 0.016 0.000 2.575 17 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.267 17 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.267 17 G C -0.321 174.578 174.900 -0.003 0.000 1.264 17 G CA 0.098 45.223 45.100 0.041 0.000 0.935 17 G HN 0.510 nan 8.290 nan 0.000 0.568 18 N N 1.305 120.017 118.700 0.019 0.000 2.448 18 N HA 0.637 5.376 4.740 -0.001 0.000 0.279 18 N C -2.803 172.741 175.510 0.057 0.000 1.025 18 N CA -1.690 51.312 53.050 -0.080 0.000 0.898 18 N CB 2.218 40.502 38.487 -0.338 0.000 1.303 18 N HN 0.305 nan 8.380 nan 0.000 0.495 19 P HA 0.134 nan 4.420 nan 0.000 0.275 19 P C -0.971 176.477 177.300 0.246 0.000 1.227 19 P CA -0.312 62.844 63.100 0.094 0.000 0.781 19 P CB 1.172 32.869 31.700 -0.005 0.000 0.906 20 V N 1.927 121.926 119.914 0.141 0.000 2.841 20 V HA 0.751 4.870 4.120 -0.001 0.000 0.310 20 V C -1.160 174.925 176.094 -0.015 0.000 1.090 20 V CA -1.036 61.286 62.300 0.038 0.000 0.930 20 V CB 1.908 33.622 31.823 -0.182 0.000 1.014 20 V HN 0.637 nan 8.190 nan 0.000 0.425 21 A N 5.865 128.662 122.820 -0.037 0.000 2.260 21 A HA 0.762 5.081 4.320 -0.001 0.000 0.308 21 A C -0.759 176.632 177.584 -0.321 0.000 1.254 21 A CA -0.410 51.556 52.037 -0.119 0.000 0.874 21 A CB 1.026 19.980 19.000 -0.076 0.000 1.153 21 A HN 1.067 nan 8.150 nan 0.000 0.527 22 V N 3.666 123.327 119.914 -0.421 0.000 2.357 22 V HA 0.374 4.494 4.120 -0.001 0.000 0.284 22 V C -0.941 174.690 176.094 -0.772 0.000 1.018 22 V CA -0.157 61.818 62.300 -0.541 0.000 0.841 22 V CB 0.530 32.075 31.823 -0.464 0.000 0.991 22 V HN 0.714 nan 8.190 nan 0.000 0.437 23 F N 4.721 124.308 119.950 -0.605 0.000 2.415 23 F HA 0.624 5.150 4.527 -0.001 0.000 0.348 23 F C 0.075 175.642 175.800 -0.390 0.000 1.119 23 F CA -0.483 57.297 58.000 -0.367 0.000 1.069 23 F CB 1.093 39.904 39.000 -0.316 0.000 1.124 23 F HN 0.305 nan 8.300 nan 0.000 0.472 24 F N 1.693 121.790 119.950 0.246 0.000 2.371 24 F HA 0.243 4.769 4.527 -0.001 0.000 0.329 24 F C 0.675 176.664 175.800 0.315 0.000 1.107 24 F CA -0.996 57.133 58.000 0.214 0.000 1.137 24 F CB 0.452 39.557 39.000 0.175 0.000 1.214 24 F HN 0.513 nan 8.300 nan 0.000 0.536 25 D N 0.739 121.393 120.400 0.423 0.000 2.697 25 D HA -0.193 4.447 4.640 -0.001 0.000 0.238 25 D C 0.445 176.986 176.300 0.400 0.000 1.152 25 D CA 0.777 54.977 54.000 0.332 0.000 0.666 25 D CB -0.907 40.054 40.800 0.269 0.000 1.037 25 D HN 0.652 nan 8.370 nan 0.000 0.423 26 A N -0.033 122.979 122.820 0.321 0.000 2.379 26 A HA 0.018 4.337 4.320 -0.001 0.000 0.236 26 A C 1.651 179.330 177.584 0.157 0.000 1.272 26 A CA -0.126 52.062 52.037 0.251 0.000 0.886 26 A CB 0.320 19.481 19.000 0.268 0.000 0.962 26 A HN 0.201 nan 8.150 nan 0.000 0.504 27 D N 1.181 121.679 120.400 0.164 0.000 2.263 27 D HA -0.158 4.481 4.640 -0.001 0.000 0.208 27 D C 0.757 177.104 176.300 0.078 0.000 0.971 27 D CA 1.379 55.440 54.000 0.103 0.000 0.867 27 D CB -0.024 40.834 40.800 0.096 0.000 0.929 27 D HN 0.751 nan 8.370 nan 0.000 0.492 28 D N 0.416 120.887 120.400 0.118 0.000 2.349 28 D HA -0.061 4.578 4.640 -0.001 0.000 0.215 28 D C 0.804 177.124 176.300 0.035 0.000 1.016 28 D CA -0.004 54.050 54.000 0.091 0.000 0.870 28 D CB 0.148 41.030 40.800 0.137 0.000 0.917 28 D HN 0.188 nan 8.370 nan 0.000 0.524 29 L N 1.732 122.938 121.223 -0.029 0.000 2.276 29 L HA 0.358 4.697 4.340 -0.001 0.000 0.286 29 L C -2.242 174.529 176.870 -0.166 0.000 1.061 29 L CA -1.988 52.761 54.840 -0.151 0.000 0.807 29 L CB 1.304 43.167 42.059 -0.326 0.000 1.177 29 L HN -0.265 nan 8.230 nan 0.000 0.429 30 P HA 0.136 nan 4.420 nan 0.000 0.271 30 P C -2.047 175.117 177.300 -0.228 0.000 1.218 30 P CA -1.406 61.608 63.100 -0.144 0.000 0.780 30 P CB 0.126 31.762 31.700 -0.107 0.000 0.901 31 P HA -0.197 nan 4.420 nan 0.000 0.218 31 P C 1.082 178.203 177.300 -0.298 0.000 1.148 31 P CA 1.569 64.552 63.100 -0.196 0.000 0.822 31 P CB -0.319 31.398 31.700 0.029 0.000 0.784 32 A N -0.201 122.501 122.820 -0.197 0.000 1.969 32 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 32 A C 2.436 179.853 177.584 -0.279 0.000 1.169 32 A CA 1.774 53.698 52.037 -0.189 0.000 0.635 32 A CB -1.240 17.693 19.000 -0.111 0.000 0.810 32 A HN 0.144 nan 8.150 nan 0.000 0.445 33 Q N -0.669 118.943 119.800 -0.313 0.000 2.123 33 Q HA 0.002 4.341 4.340 -0.001 0.000 0.199 33 Q C 1.999 177.666 176.000 -0.555 0.000 0.966 33 Q CA 1.556 57.151 55.803 -0.347 0.000 0.845 33 Q CB -0.376 28.191 28.738 -0.285 0.000 0.907 33 Q HN 0.695 nan 8.270 nan 0.000 0.439 34 M N -0.395 118.700 119.600 -0.842 0.000 2.082 34 M HA -0.273 4.206 4.480 -0.001 0.000 0.258 34 M C 2.184 177.765 176.300 -1.197 0.000 1.069 34 M CA 1.988 56.412 55.300 -1.460 0.000 1.102 34 M CB -0.327 31.072 32.600 -2.002 0.000 1.336 34 M HN 0.201 nan 8.290 nan 0.000 0.404 35 Q N 0.731 119.884 119.800 -1.079 0.000 2.084 35 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 35 Q C 1.840 177.672 176.000 -0.281 0.000 0.978 35 Q CA 1.859 57.304 55.803 -0.596 0.000 0.844 35 Q CB -0.119 28.453 28.738 -0.278 0.000 0.898 35 Q HN 0.389 nan 8.270 nan 0.000 0.426 36 R N -0.511 119.822 120.500 -0.278 0.000 2.092 36 R HA -0.024 4.315 4.340 -0.001 0.000 0.231 36 R C 2.369 178.579 176.300 -0.151 0.000 1.119 36 R CA 1.491 57.491 56.100 -0.167 0.000 0.970 36 R CB -0.357 29.849 30.300 -0.156 0.000 0.864 36 R HN 0.335 nan 8.270 nan 0.000 0.440 37 I N 0.543 120.978 120.570 -0.225 0.000 2.226 37 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 37 I C 2.542 178.612 176.117 -0.078 0.000 1.100 37 I CA 1.208 62.390 61.300 -0.198 0.000 1.374 37 I CB -0.326 37.465 38.000 -0.349 0.000 1.057 37 I HN 0.195 nan 8.210 nan 0.000 0.413 38 A N 0.520 123.330 122.820 -0.016 0.000 1.933 38 A HA -0.235 4.085 4.320 -0.001 0.000 0.218 38 A C 2.310 179.935 177.584 0.070 0.000 1.175 38 A CA 1.582 53.676 52.037 0.094 0.000 0.628 38 A CB -0.449 18.671 19.000 0.199 0.000 0.814 38 A HN 0.248 nan 8.150 nan 0.000 0.444 39 R N 0.479 120.996 120.500 0.029 0.000 2.115 39 R HA -0.109 4.231 4.340 -0.001 0.000 0.230 39 R C 1.860 178.176 176.300 0.026 0.000 1.111 39 R CA 1.892 58.013 56.100 0.035 0.000 0.976 39 R CB -0.656 29.657 30.300 0.022 0.000 0.870 39 R HN 0.589 nan 8.270 nan 0.000 0.445 40 E N -0.441 119.761 120.200 0.004 0.000 2.077 40 E HA -0.136 4.213 4.350 -0.001 0.000 0.193 40 E C 1.532 178.149 176.600 0.029 0.000 0.989 40 E CA 1.625 58.028 56.400 0.005 0.000 0.800 40 E CB -0.071 29.615 29.700 -0.023 0.000 0.746 40 E HN 0.203 nan 8.360 nan 0.000 0.452 41 M N -0.000 119.627 119.600 0.046 0.000 2.288 41 M HA 0.055 4.535 4.480 -0.001 0.000 0.266 41 M C 1.057 177.400 176.300 0.072 0.000 1.072 41 M CA 0.969 56.310 55.300 0.069 0.000 1.132 41 M CB -1.113 31.550 32.600 0.106 0.000 1.386 41 M HN 0.183 nan 8.290 nan 0.000 0.432 42 N N 0.561 119.304 118.700 0.072 0.000 2.741 42 N HA -0.157 4.583 4.740 -0.001 0.000 0.251 42 N C -0.839 174.717 175.510 0.077 0.000 1.112 42 N CA 0.395 53.487 53.050 0.071 0.000 0.750 42 N CB -1.279 37.242 38.487 0.056 0.000 1.119 42 N HN 0.336 nan 8.380 nan 0.000 0.561 43 L N -0.628 120.650 121.223 0.091 0.000 2.439 43 L HA 0.298 4.638 4.340 -0.001 0.000 0.259 43 L C 1.852 178.794 176.870 0.120 0.000 1.129 43 L CA -0.500 54.397 54.840 0.095 0.000 0.803 43 L CB 0.694 42.816 42.059 0.106 0.000 1.161 43 L HN -0.043 nan 8.230 nan 0.000 0.462 44 S N -0.257 115.519 115.700 0.127 0.000 2.392 44 S HA -0.157 4.312 4.470 -0.001 0.000 0.232 44 S C 0.129 174.844 174.600 0.191 0.000 1.041 44 S CA 1.492 59.784 58.200 0.153 0.000 1.026 44 S CB -0.159 63.111 63.200 0.117 0.000 0.845 44 S HN 0.590 nan 8.310 nan 0.000 0.465 45 E N -1.032 119.292 120.200 0.207 0.000 2.413 45 E HA 0.582 4.931 4.350 -0.001 0.000 0.277 45 E C -1.390 175.265 176.600 0.093 0.000 0.958 45 E CA -0.331 56.148 56.400 0.131 0.000 0.779 45 E CB 2.187 31.913 29.700 0.044 0.000 1.278 45 E HN -0.049 nan 8.360 nan 0.000 0.456 46 S N 0.315 116.085 115.700 0.116 0.000 2.536 46 S HA 0.784 5.254 4.470 -0.001 0.000 0.298 46 S C -0.764 173.828 174.600 -0.014 0.000 1.083 46 S CA -0.908 57.318 58.200 0.043 0.000 0.995 46 S CB 1.541 64.820 63.200 0.131 0.000 1.058 46 S HN 0.571 nan 8.310 nan 0.000 0.488 47 T N -0.548 113.849 114.554 -0.261 0.000 2.930 47 T HA 0.827 5.176 4.350 -0.001 0.000 0.290 47 T C -1.159 173.144 174.700 -0.662 0.000 1.052 47 T CA -0.674 61.277 62.100 -0.248 0.000 1.017 47 T CB 0.665 69.425 68.868 -0.180 0.000 1.137 47 T HN 0.320 nan 8.240 nan 0.000 0.511 48 F N 0.278 120.272 119.950 0.074 0.000 2.539 48 F HA 0.574 5.100 4.527 -0.001 0.000 0.318 48 F C -0.465 175.335 175.800 0.000 0.000 1.135 48 F CA -1.157 56.871 58.000 0.047 0.000 0.915 48 F CB 2.303 41.336 39.000 0.055 0.000 1.176 48 F HN 0.395 nan 8.300 nan 0.000 0.440 49 V N 5.247 125.205 119.914 0.073 0.000 2.370 49 V HA 0.491 4.611 4.120 -0.001 0.000 0.279 49 V C -0.101 176.066 176.094 0.121 0.000 1.029 49 V CA -0.538 61.785 62.300 0.037 0.000 0.870 49 V CB 1.191 32.983 31.823 -0.053 0.000 0.984 49 V HN 0.577 nan 8.190 nan 0.000 0.451 50 L N 3.784 125.071 121.223 0.107 0.000 2.341 50 L HA 0.586 4.925 4.340 -0.001 0.000 0.267 50 L C 0.114 177.036 176.870 0.087 0.000 1.009 50 L CA -1.157 53.748 54.840 0.107 0.000 0.819 50 L CB 2.163 44.282 42.059 0.101 0.000 1.323 50 L HN 0.474 nan 8.230 nan 0.000 0.425 51 K N 2.258 122.708 120.400 0.083 0.000 2.527 51 K HA 0.064 4.384 4.320 -0.001 0.000 0.278 51 K C -2.256 174.381 176.600 0.061 0.000 0.981 51 K CA -0.992 55.336 56.287 0.069 0.000 1.009 51 K CB -0.042 32.496 32.500 0.063 0.000 0.895 51 K HN 0.288 nan 8.250 nan 0.000 0.493 52 P HA 0.053 nan 4.420 nan 0.000 0.271 52 P C -0.609 176.718 177.300 0.045 0.000 1.218 52 P CA -0.036 63.096 63.100 0.054 0.000 0.780 52 P CB 0.899 32.632 31.700 0.055 0.000 0.901 53 R N 1.056 121.582 120.500 0.042 0.000 2.419 53 R HA 0.150 4.490 4.340 -0.001 0.000 0.235 53 R C 0.519 176.836 176.300 0.027 0.000 0.899 53 R CA 0.144 56.265 56.100 0.034 0.000 1.048 53 R CB 0.182 30.502 30.300 0.034 0.000 1.182 53 R HN 0.382 nan 8.270 nan 0.000 0.544 54 N N -0.476 118.241 118.700 0.028 0.000 2.547 54 N HA 0.112 4.851 4.740 -0.001 0.000 0.285 54 N C 0.060 175.577 175.510 0.011 0.000 1.600 54 N CA 0.647 53.708 53.050 0.018 0.000 0.872 54 N CB 1.157 39.657 38.487 0.021 0.000 1.412 54 N HN 0.230 nan 8.380 nan 0.000 0.489 55 G N -1.199 107.608 108.800 0.012 0.000 2.195 55 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.246 55 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.246 55 G C 0.651 175.555 174.900 0.006 0.000 0.984 55 G CA 0.054 45.151 45.100 -0.005 0.000 0.633 55 G HN 0.660 nan 8.290 nan 0.000 0.525 56 G N -0.594 108.234 108.800 0.046 0.000 2.570 56 G HA2 0.427 4.387 3.960 -0.001 0.000 0.276 56 G HA3 0.427 4.387 3.960 -0.001 0.000 0.276 56 G C 0.600 175.563 174.900 0.105 0.000 1.346 56 G CA 0.608 45.773 45.100 0.108 0.000 1.034 56 G HN 0.107 nan 8.290 nan 0.000 0.512 57 D N -0.340 120.142 120.400 0.137 0.000 2.271 57 D HA 0.288 4.928 4.640 -0.001 0.000 0.206 57 D C 1.064 177.405 176.300 0.069 0.000 0.967 57 D CA 1.377 55.436 54.000 0.098 0.000 0.867 57 D CB 0.540 41.398 40.800 0.096 0.000 0.960 57 D HN 0.491 nan 8.370 nan 0.000 0.509 58 A N 0.033 122.895 122.820 0.071 0.000 2.601 58 A HA 0.507 4.826 4.320 -0.001 0.000 0.291 58 A C -2.056 175.567 177.584 0.066 0.000 1.075 58 A CA -0.657 51.415 52.037 0.058 0.000 0.671 58 A CB 1.197 20.217 19.000 0.033 0.000 1.277 58 A HN 0.038 nan 8.150 nan 0.000 0.417 59 L N 1.556 122.818 121.223 0.065 0.000 2.296 59 L HA 0.726 5.066 4.340 -0.001 0.000 0.286 59 L C -1.310 175.602 176.870 0.071 0.000 1.023 59 L CA -0.441 54.441 54.840 0.070 0.000 0.812 59 L CB 1.049 43.150 42.059 0.069 0.000 1.223 59 L HN 0.501 nan 8.230 nan 0.000 0.421 60 I N 5.530 126.140 120.570 0.068 0.000 2.382 60 I HA 0.443 4.613 4.170 -0.001 0.000 0.286 60 I C 0.125 176.289 176.117 0.079 0.000 1.002 60 I CA -0.403 60.933 61.300 0.061 0.000 1.135 60 I CB 1.330 39.339 38.000 0.015 0.000 1.288 60 I HN 0.617 nan 8.210 nan 0.000 0.448 61 R N 6.217 126.806 120.500 0.149 0.000 2.368 61 R HA 0.724 5.063 4.340 -0.001 0.000 0.302 61 R C -0.687 175.724 176.300 0.184 0.000 1.002 61 R CA -0.641 55.543 56.100 0.139 0.000 0.929 61 R CB 1.898 32.345 30.300 0.244 0.000 1.073 61 R HN 0.479 nan 8.270 nan 0.000 0.464 62 I N 3.398 123.907 120.570 -0.102 0.000 2.418 62 I HA 0.361 4.530 4.170 -0.001 0.000 0.287 62 I C -0.946 174.972 176.117 -0.331 0.000 1.008 62 I CA -0.496 60.745 61.300 -0.098 0.000 1.104 62 I CB 1.127 39.042 38.000 -0.142 0.000 1.264 62 I HN 0.382 nan 8.210 nan 0.000 0.438 63 F N 3.282 123.296 119.950 0.106 0.000 2.539 63 F HA 0.384 4.910 4.527 -0.001 0.000 0.318 63 F C 0.834 176.682 175.800 0.080 0.000 1.135 63 F CA -0.726 57.332 58.000 0.096 0.000 0.915 63 F CB 2.204 41.292 39.000 0.146 0.000 1.176 63 F HN 0.446 nan 8.300 nan 0.000 0.440 64 T N -0.161 114.512 114.554 0.197 0.000 2.698 64 T HA 0.209 4.559 4.350 -0.001 0.000 0.295 64 T C -1.944 172.878 174.700 0.204 0.000 1.007 64 T CA -1.417 60.789 62.100 0.178 0.000 0.980 64 T CB 0.906 69.869 68.868 0.157 0.000 1.036 64 T HN 0.313 nan 8.240 nan 0.000 0.526 65 P HA -0.025 nan 4.420 nan 0.000 0.221 65 P C 1.276 178.655 177.300 0.131 0.000 1.145 65 P CA 1.017 64.198 63.100 0.134 0.000 0.795 65 P CB -0.143 31.627 31.700 0.116 0.000 0.775 66 V N -5.768 114.238 119.914 0.154 0.000 3.548 66 V HA 0.323 4.443 4.120 -0.001 0.000 0.279 66 V C 0.195 176.388 176.094 0.164 0.000 1.446 66 V CA -0.012 62.375 62.300 0.144 0.000 1.023 66 V CB -0.382 31.522 31.823 0.136 0.000 0.820 66 V HN 0.109 nan 8.190 nan 0.000 0.438 67 N N -0.223 118.594 118.700 0.195 0.000 2.823 67 N HA 0.296 5.036 4.740 -0.001 0.000 0.251 67 N C -1.366 174.229 175.510 0.141 0.000 1.392 67 N CA -0.437 52.721 53.050 0.179 0.000 0.864 67 N CB 2.430 41.019 38.487 0.170 0.000 1.481 67 N HN 0.298 nan 8.380 nan 0.000 0.508 68 E N 0.559 120.772 120.200 0.021 0.000 2.301 68 E HA 0.443 4.793 4.350 -0.001 0.000 0.275 68 E C -0.842 175.623 176.600 -0.224 0.000 1.030 68 E CA -0.565 55.631 56.400 -0.340 0.000 0.852 68 E CB 0.960 30.355 29.700 -0.508 0.000 1.060 68 E HN 0.416 nan 8.360 nan 0.000 0.401 69 L N 5.827 126.875 121.223 -0.291 0.000 2.346 69 L HA 0.380 4.719 4.340 -0.001 0.000 0.274 69 L C -1.698 175.080 176.870 -0.153 0.000 1.007 69 L CA -1.915 52.798 54.840 -0.210 0.000 0.818 69 L CB 2.081 43.985 42.059 -0.258 0.000 1.284 69 L HN 0.572 nan 8.230 nan 0.000 0.424 70 P HA 0.011 nan 4.420 nan 0.000 0.235 70 P C -0.330 177.050 177.300 0.133 0.000 1.177 70 P CA 0.673 63.784 63.100 0.018 0.000 0.785 70 P CB 0.438 32.168 31.700 0.051 0.000 0.885 71 F N 0.049 119.958 119.950 -0.068 0.000 2.672 71 F HA 0.595 5.122 4.527 -0.000 0.000 0.311 71 F C -2.109 173.671 175.800 -0.033 0.000 1.113 71 F CA -0.940 57.041 58.000 -0.031 0.000 0.996 71 F CB 1.412 40.403 39.000 -0.016 0.000 1.286 71 F HN -0.046 nan 8.300 nan 0.000 0.441 72 A N 2.678 124.925 122.820 -0.954 0.000 2.589 72 A HA 0.613 4.933 4.320 -0.001 0.000 0.296 72 A C -0.126 176.993 177.584 -0.775 0.000 1.062 72 A CA -0.174 51.448 52.037 -0.691 0.000 0.686 72 A CB 1.087 19.898 19.000 -0.314 0.000 1.282 72 A HN 1.413 nan 8.150 nan 0.000 0.404 73 G N 0.083 108.644 108.800 -0.398 0.000 2.439 73 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.212 73 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.212 73 G C 1.369 176.319 174.900 0.083 0.000 1.199 73 G CA 1.259 46.294 45.100 -0.108 0.000 0.807 73 G HN 1.121 nan 8.290 nan 0.000 0.537 74 H N 2.178 121.328 119.070 0.133 0.000 2.352 74 H HA -0.004 4.552 4.556 -0.001 0.000 0.299 74 H C -0.443 174.856 175.328 -0.048 0.000 1.097 74 H CA 1.555 57.665 56.048 0.104 0.000 1.311 74 H CB -1.276 28.635 29.762 0.248 0.000 1.377 74 H HN 0.259 nan 8.280 nan 0.000 0.504 75 P HA -0.107 nan 4.420 nan 0.000 0.216 75 P C 2.113 179.227 177.300 -0.311 0.000 1.153 75 P CA 0.658 63.422 63.100 -0.559 0.000 0.848 75 P CB -0.077 31.387 31.700 -0.393 0.000 0.787 76 L N -1.212 119.887 121.223 -0.207 0.000 2.109 76 L HA -0.061 4.278 4.340 -0.001 0.000 0.207 76 L C 2.198 178.988 176.870 -0.134 0.000 1.086 76 L CA 1.413 56.195 54.840 -0.097 0.000 0.760 76 L CB -1.560 40.568 42.059 0.115 0.000 0.910 76 L HN -0.114 nan 8.230 nan 0.000 0.437 77 L N -0.739 120.450 121.223 -0.056 0.000 2.017 77 L HA -0.043 4.297 4.340 -0.001 0.000 0.208 77 L C 2.310 179.048 176.870 -0.220 0.000 1.073 77 L CA 2.099 56.883 54.840 -0.093 0.000 0.745 77 L CB -1.201 40.694 42.059 -0.274 0.000 0.894 77 L HN 0.253 nan 8.230 nan 0.000 0.432 78 G N -2.067 106.594 108.800 -0.232 0.000 2.422 78 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.218 78 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.218 78 G C 1.439 176.221 174.900 -0.197 0.000 1.146 78 G CA 1.138 46.123 45.100 -0.191 0.000 0.769 78 G HN 0.433 nan 8.290 nan 0.000 0.547 79 T N 1.490 115.895 114.554 -0.249 0.000 2.821 79 T HA 0.080 4.429 4.350 -0.001 0.000 0.267 79 T C 2.802 177.338 174.700 -0.273 0.000 1.046 79 T CA 1.334 63.282 62.100 -0.252 0.000 1.139 79 T CB -0.254 68.458 68.868 -0.260 0.000 0.871 79 T HN 0.361 nan 8.240 nan 0.000 0.454 80 A N 1.137 123.701 122.820 -0.427 0.000 1.898 80 A HA 0.030 4.350 4.320 -0.001 0.000 0.216 80 A C 2.261 179.693 177.584 -0.254 0.000 1.181 80 A CA 1.039 52.767 52.037 -0.516 0.000 0.620 80 A CB -0.731 17.610 19.000 -1.098 0.000 0.819 80 A HN 0.496 nan 8.150 nan 0.000 0.442 81 I N -0.168 120.290 120.570 -0.187 0.000 2.163 81 I HA -0.305 3.864 4.170 -0.001 0.000 0.243 81 I C 2.980 179.081 176.117 -0.026 0.000 1.085 81 I CA 1.134 62.383 61.300 -0.084 0.000 1.347 81 I CB -0.309 37.649 38.000 -0.071 0.000 1.044 81 I HN 0.365 nan 8.210 nan 0.000 0.408 82 A N 0.506 123.325 122.820 -0.003 0.000 1.877 82 A HA -0.209 4.110 4.320 -0.001 0.000 0.216 82 A C 2.236 179.934 177.584 0.189 0.000 1.186 82 A CA 1.603 53.712 52.037 0.119 0.000 0.620 82 A CB -0.835 18.279 19.000 0.190 0.000 0.822 82 A HN 0.409 nan 8.150 nan 0.000 0.443 83 L N 0.013 121.292 121.223 0.093 0.000 2.376 83 L HA 0.127 4.467 4.340 -0.001 0.000 0.219 83 L C 2.194 179.084 176.870 0.034 0.000 1.133 83 L CA 1.548 56.380 54.840 -0.013 0.000 0.816 83 L CB -0.597 41.402 42.059 -0.101 0.000 0.933 83 L HN 0.286 nan 8.230 nan 0.000 0.449 84 G N -0.588 108.224 108.800 0.019 0.000 2.450 84 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.220 84 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.220 84 G C 1.589 176.530 174.900 0.068 0.000 1.130 84 G CA 0.641 45.758 45.100 0.028 0.000 0.760 84 G HN 0.579 nan 8.290 nan 0.000 0.557 85 A N 0.089 122.969 122.820 0.100 0.000 2.070 85 A HA -0.034 4.286 4.320 -0.001 0.000 0.220 85 A C 2.002 179.610 177.584 0.039 0.000 1.159 85 A CA 1.384 53.457 52.037 0.059 0.000 0.656 85 A CB -0.622 18.391 19.000 0.021 0.000 0.800 85 A HN 0.595 nan 8.150 nan 0.000 0.453 86 H N -0.437 118.593 119.070 -0.065 0.000 2.423 86 H HA -0.035 4.521 4.556 -0.001 0.000 0.297 86 H C 1.274 176.580 175.328 -0.037 0.000 1.075 86 H CA 1.320 57.326 56.048 -0.071 0.000 1.342 86 H CB 0.116 29.837 29.762 -0.068 0.000 1.395 86 H HN 0.674 nan 8.280 nan 0.000 0.530 87 T N -2.291 112.323 114.554 0.100 0.000 2.693 87 T HA 0.176 4.525 4.350 -0.001 0.000 0.278 87 T C 0.056 174.782 174.700 0.043 0.000 0.994 87 T CA -0.877 61.258 62.100 0.058 0.000 1.033 87 T CB 2.124 71.029 68.868 0.062 0.000 1.342 87 T HN -0.145 nan 8.240 nan 0.000 0.538 88 D N -0.017 120.407 120.400 0.041 0.000 2.398 88 D HA 0.232 4.872 4.640 -0.001 0.000 0.210 88 D C 0.067 176.405 176.300 0.064 0.000 1.094 88 D CA -0.228 53.799 54.000 0.045 0.000 0.839 88 D CB -0.053 40.769 40.800 0.038 0.000 0.963 88 D HN 0.372 nan 8.370 nan 0.000 0.506 89 N N 0.799 119.532 118.700 0.054 0.000 2.441 89 N HA -0.043 4.697 4.740 -0.001 0.000 0.251 89 N C 1.045 176.608 175.510 0.087 0.000 1.242 89 N CA 0.379 53.455 53.050 0.043 0.000 0.898 89 N CB 0.756 39.253 38.487 0.016 0.000 1.100 89 N HN 0.394 nan 8.380 nan 0.000 0.443 90 H N -0.662 118.419 119.070 0.019 0.000 2.622 90 H HA 0.301 4.856 4.556 -0.001 0.000 0.269 90 H C -0.097 175.229 175.328 -0.003 0.000 0.977 90 H CA 0.005 56.059 56.048 0.010 0.000 1.179 90 H CB 0.582 30.351 29.762 0.012 0.000 1.458 90 H HN 0.095 nan 8.280 nan 0.000 0.531 91 R N 1.592 121.980 120.500 -0.186 0.000 2.393 91 R HA 0.435 4.774 4.340 -0.001 0.000 0.315 91 R C -1.286 174.896 176.300 -0.197 0.000 0.952 91 R CA -0.558 55.413 56.100 -0.214 0.000 0.842 91 R CB 1.647 31.810 30.300 -0.228 0.000 1.163 91 R HN 0.272 nan 8.270 nan 0.000 0.450 92 L N 3.430 124.508 121.223 -0.242 0.000 2.354 92 L HA 0.544 4.884 4.340 -0.001 0.000 0.269 92 L C -0.993 175.669 176.870 -0.346 0.000 1.005 92 L CA -1.080 53.654 54.840 -0.176 0.000 0.819 92 L CB 1.697 43.701 42.059 -0.091 0.000 1.311 92 L HN 0.446 nan 8.230 nan 0.000 0.423 93 Y N 2.665 123.030 120.300 0.109 0.000 2.332 93 Y HA 0.511 5.060 4.550 -0.001 0.000 0.326 93 Y C -0.483 175.486 175.900 0.115 0.000 0.978 93 Y CA -0.476 57.702 58.100 0.130 0.000 1.205 93 Y CB 1.501 40.007 38.460 0.076 0.000 1.131 93 Y HN 0.261 nan 8.280 nan 0.000 0.462 94 L N 4.102 125.483 121.223 0.264 0.000 2.305 94 L HA 0.459 4.799 4.340 -0.001 0.000 0.284 94 L C -0.168 176.818 176.870 0.193 0.000 1.013 94 L CA -0.740 54.208 54.840 0.180 0.000 0.819 94 L CB 1.470 43.605 42.059 0.128 0.000 1.227 94 L HN 0.581 nan 8.230 nan 0.000 0.417 95 E N 2.202 122.487 120.200 0.142 0.000 2.373 95 E HA 0.325 4.674 4.350 -0.001 0.000 0.267 95 E C -0.095 176.574 176.600 0.115 0.000 1.032 95 E CA -0.076 56.395 56.400 0.120 0.000 0.889 95 E CB 1.257 31.011 29.700 0.090 0.000 0.984 95 E HN 0.646 nan 8.360 nan 0.000 0.425 96 T N -1.449 113.174 114.554 0.116 0.000 2.804 96 T HA 0.109 4.459 4.350 -0.001 0.000 0.290 96 T C 0.804 175.552 174.700 0.080 0.000 1.099 96 T CA -0.846 61.320 62.100 0.109 0.000 1.011 96 T CB 1.499 70.473 68.868 0.177 0.000 1.291 96 T HN 0.472 nan 8.240 nan 0.000 0.523 97 Q N -0.800 119.038 119.800 0.063 0.000 2.124 97 Q HA -0.083 4.257 4.340 -0.001 0.000 0.202 97 Q C 1.492 177.524 176.000 0.052 0.000 0.977 97 Q CA 1.194 57.024 55.803 0.046 0.000 0.850 97 Q CB -0.182 28.572 28.738 0.027 0.000 0.901 97 Q HN 0.557 nan 8.270 nan 0.000 0.429 98 M N -0.337 119.304 119.600 0.068 0.000 2.686 98 M HA 0.100 4.580 4.480 -0.001 0.000 0.246 98 M C 0.665 176.970 176.300 0.008 0.000 1.096 98 M CA 1.102 56.420 55.300 0.031 0.000 1.076 98 M CB -0.607 31.988 32.600 -0.008 0.000 1.504 98 M HN 0.321 nan 8.290 nan 0.000 0.524 99 G N -0.802 108.019 108.800 0.035 0.000 2.434 99 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.671 99 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.671 99 G C -0.700 174.239 174.900 0.064 0.000 1.280 99 G CA -0.842 44.278 45.100 0.033 0.000 0.975 99 G HN 0.091 nan 8.290 nan 0.000 0.510 100 T N 1.559 116.155 114.554 0.070 0.000 2.749 100 T HA 0.513 4.863 4.350 -0.001 0.000 0.295 100 T C 0.600 175.383 174.700 0.140 0.000 0.936 100 T CA -0.164 62.009 62.100 0.121 0.000 1.060 100 T CB 0.493 69.431 68.868 0.117 0.000 0.904 100 T HN 0.497 nan 8.240 nan 0.000 0.500 101 I N 3.399 124.085 120.570 0.193 0.000 2.304 101 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 101 I C 0.734 176.964 176.117 0.188 0.000 1.018 101 I CA -1.222 60.177 61.300 0.164 0.000 1.260 101 I CB 0.307 38.469 38.000 0.270 0.000 1.390 101 I HN 0.609 nan 8.210 nan 0.000 0.475 102 A N 7.168 130.026 122.820 0.063 0.000 2.363 102 A HA 0.666 4.985 4.320 -0.001 0.000 0.270 102 A C -0.875 176.558 177.584 -0.251 0.000 1.121 102 A CA -0.054 51.951 52.037 -0.053 0.000 0.800 102 A CB 0.139 19.162 19.000 0.038 0.000 1.052 102 A HN 0.512 nan 8.150 nan 0.000 0.493 103 F N 0.331 120.139 119.950 -0.237 0.000 2.520 103 F HA 0.486 5.012 4.527 -0.001 0.000 0.322 103 F C 0.255 175.956 175.800 -0.166 0.000 1.103 103 F CA -0.396 57.516 58.000 -0.146 0.000 0.926 103 F CB 2.369 41.299 39.000 -0.116 0.000 1.154 103 F HN 0.608 nan 8.300 nan 0.000 0.453 104 E N 3.694 123.956 120.200 0.103 0.000 2.113 104 E HA 0.451 4.801 4.350 -0.001 0.000 0.273 104 E C -1.453 175.227 176.600 0.133 0.000 0.924 104 E CA -0.280 56.178 56.400 0.097 0.000 0.764 104 E CB 0.771 30.514 29.700 0.072 0.000 1.104 104 E HN 0.501 nan 8.360 nan 0.000 0.406 105 L N 3.423 124.722 121.223 0.127 0.000 2.292 105 L HA 0.412 4.751 4.340 -0.001 0.000 0.284 105 L C 0.205 177.116 176.870 0.069 0.000 1.065 105 L CA -0.842 54.054 54.840 0.094 0.000 0.806 105 L CB 1.253 43.355 42.059 0.072 0.000 1.175 105 L HN 0.531 nan 8.230 nan 0.000 0.431 106 E N 3.974 124.198 120.200 0.040 0.000 2.089 106 E HA 0.301 4.650 4.350 -0.001 0.000 0.284 106 E C -0.975 175.629 176.600 0.007 0.000 1.023 106 E CA -0.245 56.161 56.400 0.010 0.000 0.819 106 E CB 0.623 30.324 29.700 0.003 0.000 1.076 106 E HN 0.365 nan 8.360 nan 0.000 0.396 107 R N 3.407 123.904 120.500 -0.005 0.000 2.740 107 R HA 0.405 4.744 4.340 -0.001 0.000 0.282 107 R C -0.824 175.467 176.300 -0.015 0.000 0.969 107 R CA -0.990 55.108 56.100 -0.003 0.000 0.918 107 R CB 1.946 32.249 30.300 0.006 0.000 1.175 107 R HN 0.496 nan 8.270 nan 0.000 0.464 108 Q N 1.912 121.706 119.800 -0.011 0.000 2.309 108 Q HA 0.165 4.505 4.340 -0.001 0.000 0.270 108 Q C -0.759 175.234 176.000 -0.011 0.000 1.023 108 Q CA -0.425 55.370 55.803 -0.014 0.000 0.758 108 Q CB 0.963 29.694 28.738 -0.011 0.000 1.247 108 Q HN 0.612 nan 8.270 nan 0.000 0.455 109 N N 2.944 121.637 118.700 -0.012 0.000 2.747 109 N HA -0.212 4.527 4.740 -0.001 0.000 0.249 109 N C 0.437 175.943 175.510 -0.007 0.000 1.107 109 N CA 1.852 54.896 53.050 -0.010 0.000 0.707 109 N CB -1.225 37.256 38.487 -0.011 0.000 1.054 109 N HN 1.158 nan 8.380 nan 0.000 0.555 110 G N -2.032 106.766 108.800 -0.004 0.000 2.212 110 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.266 110 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.266 110 G C 0.079 174.979 174.900 0.001 0.000 0.978 110 G CA 0.886 45.987 45.100 0.002 0.000 0.632 110 G HN 1.076 nan 8.290 nan 0.000 0.537 111 S N 0.078 115.776 115.700 -0.004 0.000 2.475 111 S HA 0.562 5.032 4.470 -0.001 0.000 0.281 111 S C 0.659 175.260 174.600 0.001 0.000 1.198 111 S CA -0.258 57.940 58.200 -0.005 0.000 1.063 111 S CB 1.088 64.283 63.200 -0.009 0.000 0.972 111 S HN 0.821 nan 8.310 nan 0.000 0.486 112 V N 7.682 127.598 119.914 0.004 0.000 2.521 112 V HA 0.201 4.321 4.120 -0.001 0.000 0.286 112 V C 0.949 177.047 176.094 0.005 0.000 1.034 112 V CA 0.359 62.663 62.300 0.007 0.000 1.045 112 V CB 0.724 32.551 31.823 0.006 0.000 0.974 112 V HN 0.934 nan 8.190 nan 0.000 0.480 113 I N 2.919 123.494 120.570 0.009 0.000 3.883 113 I HA 0.468 4.637 4.170 -0.001 0.000 0.305 113 I C 0.882 177.011 176.117 0.020 0.000 1.247 113 I CA 0.773 62.081 61.300 0.013 0.000 1.350 113 I CB 0.577 38.584 38.000 0.011 0.000 1.194 113 I HN 0.729 nan 8.210 nan 0.000 0.441 114 A N 0.414 123.247 122.820 0.021 0.000 2.586 114 A HA 0.891 5.210 4.320 -0.001 0.000 0.290 114 A C -1.687 175.924 177.584 0.045 0.000 1.086 114 A CA -0.065 51.992 52.037 0.034 0.000 0.665 114 A CB 1.087 20.113 19.000 0.044 0.000 1.279 114 A HN 0.073 nan 8.150 nan 0.000 0.423 115 A N -0.390 122.473 122.820 0.073 0.000 2.609 115 A HA 0.926 5.246 4.320 -0.001 0.000 0.291 115 A C -0.604 177.081 177.584 0.169 0.000 1.096 115 A CA 0.144 52.266 52.037 0.143 0.000 0.684 115 A CB 1.332 20.449 19.000 0.195 0.000 1.282 115 A HN 2.176 nan 8.150 nan 0.000 0.412 116 S N 0.586 116.388 115.700 0.170 0.000 2.557 116 S HA 0.705 5.175 4.470 -0.001 0.000 0.291 116 S C -0.511 174.010 174.600 -0.133 0.000 1.116 116 S CA -0.487 57.749 58.200 0.059 0.000 0.992 116 S CB 0.626 63.846 63.200 0.033 0.000 1.028 116 S HN 1.278 nan 8.310 nan 0.000 0.484 117 M N 2.443 121.869 119.600 -0.290 0.000 2.598 117 M HA 0.712 5.191 4.480 -0.001 0.000 0.317 117 M C -1.597 174.530 176.300 -0.288 0.000 1.179 117 M CA -0.594 54.310 55.300 -0.661 0.000 0.936 117 M CB 1.626 33.673 32.600 -0.921 0.000 1.713 117 M HN 0.275 nan 8.290 nan 0.000 0.460 118 D N 3.195 123.431 120.400 -0.274 0.000 2.359 118 D HA 0.301 4.940 4.640 -0.001 0.000 0.230 118 D C -0.496 175.731 176.300 -0.121 0.000 1.118 118 D CA 0.012 53.932 54.000 -0.133 0.000 0.844 118 D CB 1.130 41.877 40.800 -0.087 0.000 1.059 118 D HN 0.568 nan 8.370 nan 0.000 0.493 119 Q N 2.099 121.853 119.800 -0.077 0.000 2.317 119 Q HA 0.360 4.699 4.340 -0.001 0.000 0.229 119 Q C -2.073 173.793 176.000 -0.222 0.000 0.984 119 Q CA -1.664 54.054 55.803 -0.142 0.000 0.911 119 Q CB 0.324 29.069 28.738 0.011 0.000 1.217 119 Q HN 0.167 nan 8.270 nan 0.000 0.501 120 P HA 0.013 nan 4.420 nan 0.000 0.268 120 P C -0.732 176.503 177.300 -0.108 0.000 1.205 120 P CA -0.075 62.863 63.100 -0.269 0.000 0.771 120 P CB 0.362 31.828 31.700 -0.390 0.000 0.858 121 I N 4.728 125.282 120.570 -0.027 0.000 2.505 121 I HA 0.097 4.267 4.170 -0.001 0.000 0.287 121 I C -1.562 174.627 176.117 0.120 0.000 1.104 121 I CA -2.424 58.914 61.300 0.063 0.000 1.387 121 I CB -0.690 37.348 38.000 0.062 0.000 1.404 121 I HN 0.256 nan 8.210 nan 0.000 0.528 122 P HA 0.223 nan 4.420 nan 0.000 0.274 122 P C -0.238 177.276 177.300 0.356 0.000 1.237 122 P CA -0.194 63.108 63.100 0.336 0.000 0.793 122 P CB 0.744 32.747 31.700 0.506 0.000 0.977 123 T N -1.332 113.377 114.554 0.259 0.000 2.936 123 T HA 0.763 5.112 4.350 -0.001 0.000 0.282 123 T C -0.745 174.052 174.700 0.162 0.000 1.003 123 T CA -0.630 61.465 62.100 -0.009 0.000 1.005 123 T CB 0.928 69.737 68.868 -0.099 0.000 1.097 123 T HN 0.707 nan 8.240 nan 0.000 0.532 124 W N -0.949 120.296 121.300 -0.092 0.000 3.075 124 W HA 0.771 5.430 4.660 -0.001 0.000 0.334 124 W C -1.024 175.397 176.519 -0.163 0.000 1.243 124 W CA -0.897 56.280 57.345 -0.279 0.000 1.170 124 W CB 1.079 30.060 29.460 -0.799 0.000 1.452 124 W HN 0.899 nan 8.180 nan 0.000 0.572 125 T N 0.088 114.703 114.554 0.103 0.000 2.739 125 T HA 0.627 4.976 4.350 -0.001 0.000 0.303 125 T C -1.102 173.677 174.700 0.132 0.000 1.389 125 T CA -0.167 61.994 62.100 0.101 0.000 1.001 125 T CB 0.815 69.697 68.868 0.024 0.000 1.436 125 T HN 1.226 nan 8.240 nan 0.000 0.500 126 A N 1.743 124.641 122.820 0.129 0.000 2.477 126 A HA 0.461 4.780 4.320 -0.001 0.000 0.246 126 A C 1.410 179.062 177.584 0.113 0.000 1.078 126 A CA -0.183 51.934 52.037 0.132 0.000 0.770 126 A CB -0.043 19.030 19.000 0.121 0.000 1.011 126 A HN 0.946 nan 8.150 nan 0.000 0.494 127 L N 3.457 124.754 121.223 0.124 0.000 2.012 127 L HA 0.106 4.445 4.340 -0.001 0.000 0.210 127 L C 1.883 178.821 176.870 0.113 0.000 1.073 127 L CA 2.866 57.781 54.840 0.124 0.000 0.748 127 L CB -0.580 41.560 42.059 0.135 0.000 0.891 127 L HN 1.514 nan 8.230 nan 0.000 0.431 128 G N -0.483 108.380 108.800 0.105 0.000 2.143 128 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.248 128 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.248 128 G C 0.619 175.574 174.900 0.092 0.000 0.991 128 G CA 0.483 45.635 45.100 0.086 0.000 0.689 128 G HN 0.494 nan 8.290 nan 0.000 0.522 129 R N -0.400 120.176 120.500 0.128 0.000 2.688 129 R HA 0.263 4.602 4.340 -0.001 0.000 0.396 129 R C 0.378 176.779 176.300 0.169 0.000 1.081 129 R CA -0.262 55.931 56.100 0.156 0.000 1.093 129 R CB 0.384 30.819 30.300 0.225 0.000 1.338 129 R HN 0.133 nan 8.270 nan 0.000 0.613 130 D N 1.651 122.118 120.400 0.111 0.000 2.084 130 D HA -0.125 4.514 4.640 -0.001 0.000 0.196 130 D C 2.025 178.368 176.300 0.072 0.000 0.985 130 D CA 1.705 55.755 54.000 0.084 0.000 0.826 130 D CB -0.077 40.764 40.800 0.067 0.000 0.978 130 D HN 0.309 nan 8.370 nan 0.000 0.456 131 A N 0.968 123.828 122.820 0.066 0.000 1.892 131 A HA -0.292 4.027 4.320 -0.001 0.000 0.218 131 A C 2.120 179.746 177.584 0.070 0.000 1.188 131 A CA 2.135 54.204 52.037 0.053 0.000 0.631 131 A CB -0.746 18.280 19.000 0.043 0.000 0.822 131 A HN 0.319 nan 8.150 nan 0.000 0.447 132 E N -0.886 119.381 120.200 0.112 0.000 2.072 132 E HA -0.184 4.166 4.350 -0.001 0.000 0.191 132 E C 1.927 178.653 176.600 0.211 0.000 0.985 132 E CA 1.346 57.842 56.400 0.160 0.000 0.801 132 E CB -0.161 29.650 29.700 0.186 0.000 0.750 132 E HN 0.455 nan 8.360 nan 0.000 0.452 133 L N 0.844 122.182 121.223 0.191 0.000 2.044 133 L HA -0.090 4.250 4.340 -0.001 0.000 0.205 133 L C 2.170 179.002 176.870 -0.064 0.000 1.075 133 L CA 1.427 56.239 54.840 -0.048 0.000 0.747 133 L CB -0.454 41.483 42.059 -0.203 0.000 0.903 133 L HN 0.183 nan 8.230 nan 0.000 0.435 134 L N -0.576 120.636 121.223 -0.017 0.000 2.093 134 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 134 L C 2.607 179.466 176.870 -0.018 0.000 1.085 134 L CA 1.356 56.181 54.840 -0.025 0.000 0.755 134 L CB -0.632 41.422 42.059 -0.009 0.000 0.904 134 L HN 0.281 nan 8.230 nan 0.000 0.435 135 K N 0.441 120.845 120.400 0.006 0.000 2.020 135 K HA -0.254 4.065 4.320 -0.001 0.000 0.212 135 K C 2.188 178.785 176.600 -0.005 0.000 1.050 135 K CA 1.640 57.931 56.287 0.007 0.000 0.929 135 K CB -0.198 32.317 32.500 0.025 0.000 0.714 135 K HN 0.287 nan 8.250 nan 0.000 0.443 136 A N 1.046 123.868 122.820 0.004 0.000 1.917 136 A HA -0.178 4.142 4.320 -0.001 0.000 0.219 136 A C 2.081 179.615 177.584 -0.083 0.000 1.182 136 A CA 1.565 53.590 52.037 -0.021 0.000 0.633 136 A CB -0.600 18.404 19.000 0.006 0.000 0.819 136 A HN 0.355 nan 8.150 nan 0.000 0.448 137 L N -1.912 119.250 121.223 -0.103 0.000 2.313 137 L HA 0.146 4.486 4.340 -0.001 0.000 0.214 137 L C 1.651 178.468 176.870 -0.089 0.000 1.119 137 L CA 0.649 55.408 54.840 -0.134 0.000 0.809 137 L CB -0.238 41.755 42.059 -0.110 0.000 0.933 137 L HN 0.641 nan 8.230 nan 0.000 0.449 138 G N 1.198 109.966 108.800 -0.053 0.000 2.140 138 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.211 138 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.211 138 G C 0.022 174.908 174.900 -0.024 0.000 1.013 138 G CA 0.269 45.350 45.100 -0.031 0.000 0.705 138 G HN 0.401 nan 8.290 nan 0.000 0.508 139 I N -3.536 117.018 120.570 -0.028 0.000 3.174 139 I HA 0.841 5.011 4.170 -0.001 0.000 0.313 139 I C 1.172 177.276 176.117 -0.022 0.000 1.155 139 I CA -0.502 60.782 61.300 -0.025 0.000 0.977 139 I CB 1.519 39.500 38.000 -0.032 0.000 1.248 139 I HN 0.210 nan 8.210 nan 0.000 0.453 140 S N 0.094 115.780 115.700 -0.023 0.000 2.404 140 S HA 0.190 4.659 4.470 -0.001 0.000 0.223 140 S C 0.279 174.867 174.600 -0.021 0.000 1.040 140 S CA 0.486 58.674 58.200 -0.020 0.000 0.957 140 S CB -0.223 62.965 63.200 -0.021 0.000 0.826 140 S HN 0.810 nan 8.310 nan 0.000 0.491 141 D N -0.165 120.215 120.400 -0.032 0.000 2.609 141 D HA 0.378 5.017 4.640 -0.001 0.000 0.239 141 D C -1.700 174.567 176.300 -0.054 0.000 1.229 141 D CA -0.374 53.603 54.000 -0.038 0.000 0.808 141 D CB 2.113 42.883 40.800 -0.049 0.000 1.448 141 D HN 0.234 nan 8.370 nan 0.000 0.433 142 S N -0.703 114.967 115.700 -0.050 0.000 2.525 142 S HA 0.313 4.783 4.470 -0.001 0.000 0.290 142 S C 1.327 175.843 174.600 -0.141 0.000 1.152 142 S CA -0.329 57.830 58.200 -0.069 0.000 1.072 142 S CB 1.155 64.359 63.200 0.007 0.000 1.027 142 S HN 0.484 nan 8.310 nan 0.000 0.500 143 T N 1.911 116.316 114.554 -0.249 0.000 2.962 143 T HA 0.136 4.485 4.350 -0.001 0.000 0.270 143 T C 0.163 174.323 174.700 -0.900 0.000 1.088 143 T CA 0.889 62.662 62.100 -0.544 0.000 1.127 143 T CB -0.469 68.022 68.868 -0.628 0.000 0.883 143 T HN 0.428 nan 8.240 nan 0.000 0.493 144 F N 0.564 120.493 119.950 -0.035 0.000 2.613 144 F HA 0.583 5.110 4.527 -0.001 0.000 0.314 144 F C -2.732 173.038 175.800 -0.050 0.000 1.075 144 F CA -3.167 54.770 58.000 -0.105 0.000 0.945 144 F CB 0.936 39.784 39.000 -0.252 0.000 1.310 144 F HN -0.301 nan 8.300 nan 0.000 0.467 145 P HA 0.031 nan 4.420 nan 0.000 0.263 145 P C -0.461 176.990 177.300 0.253 0.000 1.175 145 P CA 0.472 63.680 63.100 0.181 0.000 0.761 145 P CB 0.319 32.184 31.700 0.276 0.000 0.794 146 I N 3.530 124.227 120.570 0.211 0.000 2.308 146 I HA 0.153 4.322 4.170 -0.001 0.000 0.293 146 I C 0.842 177.078 176.117 0.198 0.000 1.078 146 I CA 0.211 61.634 61.300 0.206 0.000 1.292 146 I CB 0.082 38.163 38.000 0.136 0.000 1.423 146 I HN 0.309 nan 8.210 nan 0.000 0.493 147 E N 6.007 126.332 120.200 0.209 0.000 2.299 147 E HA 0.624 4.973 4.350 -0.001 0.000 0.265 147 E C -0.963 175.764 176.600 0.212 0.000 0.911 147 E CA -0.927 55.579 56.400 0.176 0.000 0.789 147 E CB 3.457 33.247 29.700 0.150 0.000 1.246 147 E HN 0.465 nan 8.360 nan 0.000 0.427 148 I N 1.842 122.504 120.570 0.153 0.000 2.465 148 I HA 0.377 4.547 4.170 -0.001 0.000 0.291 148 I C -1.652 174.586 176.117 0.201 0.000 1.014 148 I CA -0.623 60.809 61.300 0.220 0.000 1.093 148 I CB 0.733 38.824 38.000 0.153 0.000 1.267 148 I HN 0.532 nan 8.210 nan 0.000 0.431 149 Y N 6.076 126.546 120.300 0.284 0.000 2.429 149 Y HA 0.439 4.989 4.550 -0.001 0.000 0.342 149 Y C -0.202 175.889 175.900 0.319 0.000 1.004 149 Y CA -0.599 57.724 58.100 0.372 0.000 1.075 149 Y CB 1.370 40.085 38.460 0.425 0.000 1.214 149 Y HN 0.449 nan 8.280 nan 0.000 0.455 150 H N 4.129 123.407 119.070 0.347 0.000 2.646 150 H HA 0.281 4.837 4.556 -0.001 0.000 0.328 150 H C -1.118 174.346 175.328 0.226 0.000 0.998 150 H CA -0.713 55.473 56.048 0.230 0.000 1.225 150 H CB 1.172 31.014 29.762 0.134 0.000 1.457 150 H HN 0.899 nan 8.280 nan 0.000 0.505 151 N N 3.343 121.858 118.700 -0.309 0.000 2.377 151 N HA 0.220 4.959 4.740 -0.001 0.000 0.259 151 N C 0.847 176.175 175.510 -0.303 0.000 1.332 151 N CA 0.175 53.074 53.050 -0.253 0.000 0.877 151 N CB 1.158 39.649 38.487 0.006 0.000 1.299 151 N HN 0.871 nan 8.380 nan 0.000 0.501 152 G N 0.566 108.969 108.800 -0.662 0.000 2.163 152 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.207 152 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.207 152 G C -2.623 172.223 174.900 -0.090 0.000 2.263 152 G CA -0.060 44.938 45.100 -0.170 0.000 1.616 152 G HN 0.426 nan 8.290 nan 0.000 0.521 153 P HA 0.482 nan 4.420 nan 0.000 0.277 153 P C -0.626 176.658 177.300 -0.027 0.000 1.276 153 P CA -0.086 62.990 63.100 -0.040 0.000 0.788 153 P CB 0.622 32.205 31.700 -0.196 0.000 1.114 154 R N -0.670 119.827 120.500 -0.004 0.000 2.740 154 R HA 0.585 4.925 4.340 -0.001 0.000 0.282 154 R C -0.380 175.695 176.300 -0.376 0.000 0.969 154 R CA -0.679 55.392 56.100 -0.049 0.000 0.918 154 R CB 1.529 31.905 30.300 0.127 0.000 1.175 154 R HN 0.636 nan 8.270 nan 0.000 0.464 155 H N 0.952 120.090 119.070 0.113 0.000 2.782 155 H HA 0.282 4.837 4.556 -0.001 0.000 0.347 155 H C -0.879 174.294 175.328 -0.258 0.000 1.038 155 H CA -0.539 55.425 56.048 -0.141 0.000 1.255 155 H CB 2.076 31.684 29.762 -0.256 0.000 1.623 155 H HN 0.177 nan 8.280 nan 0.000 0.525 156 V N 4.219 123.981 119.914 -0.255 0.000 2.532 156 V HA 0.339 4.459 4.120 -0.001 0.000 0.295 156 V C -0.395 175.426 176.094 -0.456 0.000 1.041 156 V CA -0.532 61.654 62.300 -0.190 0.000 0.926 156 V CB 1.110 32.876 31.823 -0.094 0.000 0.992 156 V HN 0.444 nan 8.190 nan 0.000 0.457 157 F N 2.811 122.814 119.950 0.088 0.000 2.467 157 F HA 0.687 5.214 4.527 -0.001 0.000 0.336 157 F C -0.129 175.831 175.800 0.267 0.000 1.123 157 F CA -0.794 57.302 58.000 0.161 0.000 0.964 157 F CB 2.032 41.016 39.000 -0.026 0.000 1.136 157 F HN 0.129 nan 8.300 nan 0.000 0.447 158 V N 2.464 122.629 119.914 0.417 0.000 2.483 158 V HA 0.689 4.808 4.120 -0.001 0.000 0.297 158 V C 0.160 176.154 176.094 -0.167 0.000 1.027 158 V CA -0.934 61.467 62.300 0.168 0.000 0.855 158 V CB 1.680 33.538 31.823 0.058 0.000 0.995 158 V HN 0.896 nan 8.190 nan 0.000 0.424 159 G N 4.939 113.512 108.800 -0.379 0.000 2.356 159 G HA2 0.614 4.574 3.960 -0.001 0.000 0.298 159 G HA3 0.614 4.574 3.960 -0.001 0.000 0.298 159 G C -0.817 173.825 174.900 -0.430 0.000 1.145 159 G CA -0.400 44.123 45.100 -0.961 0.000 0.850 159 G HN 0.418 nan 8.290 nan 0.000 0.487 160 L N 3.248 124.250 121.223 -0.368 0.000 2.330 160 L HA 0.414 4.754 4.340 -0.001 0.000 0.271 160 L C -1.299 175.512 176.870 -0.099 0.000 1.013 160 L CA -1.945 52.796 54.840 -0.165 0.000 0.816 160 L CB 2.296 44.297 42.059 -0.098 0.000 1.287 160 L HN 0.382 nan 8.230 nan 0.000 0.435 161 P HA -0.010 nan 4.420 nan 0.000 0.241 161 P C -0.019 177.259 177.300 -0.038 0.000 1.191 161 P CA 0.523 63.587 63.100 -0.059 0.000 0.771 161 P CB 0.616 32.276 31.700 -0.067 0.000 0.929 162 S N -2.304 113.376 115.700 -0.034 0.000 2.587 162 S HA 0.361 4.830 4.470 -0.001 0.000 0.269 162 S C 0.591 175.177 174.600 -0.024 0.000 1.154 162 S CA -0.791 57.389 58.200 -0.033 0.000 0.824 162 S CB 0.174 63.354 63.200 -0.032 0.000 1.118 162 S HN -0.186 nan 8.310 nan 0.000 0.462 163 I N 0.998 121.550 120.570 -0.030 0.000 2.252 163 I HA -0.125 4.045 4.170 -0.001 0.000 0.245 163 I C 1.763 177.872 176.117 -0.013 0.000 1.102 163 I CA 1.316 62.604 61.300 -0.021 0.000 1.385 163 I CB -0.379 37.600 38.000 -0.035 0.000 1.064 163 I HN 0.675 nan 8.210 nan 0.000 0.414 164 D N 1.193 121.584 120.400 -0.016 0.000 2.123 164 D HA -0.181 4.458 4.640 -0.001 0.000 0.196 164 D C 2.248 178.547 176.300 -0.002 0.000 0.992 164 D CA 1.661 55.656 54.000 -0.008 0.000 0.833 164 D CB -0.164 40.631 40.800 -0.009 0.000 0.954 164 D HN 0.363 nan 8.370 nan 0.000 0.455 165 A N 0.588 123.403 122.820 -0.008 0.000 1.930 165 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 165 A C 2.177 179.761 177.584 0.000 0.000 1.175 165 A CA 0.924 52.957 52.037 -0.006 0.000 0.627 165 A CB -0.658 18.331 19.000 -0.019 0.000 0.815 165 A HN 0.251 nan 8.150 nan 0.000 0.443 166 L N 0.065 121.289 121.223 0.002 0.000 2.017 166 L HA -0.121 4.218 4.340 -0.001 0.000 0.208 166 L C 2.416 179.299 176.870 0.022 0.000 1.073 166 L CA 2.689 57.541 54.840 0.020 0.000 0.745 166 L CB -0.547 41.529 42.059 0.028 0.000 0.894 166 L HN 0.265 nan 8.230 nan 0.000 0.432 167 S N -0.182 115.521 115.700 0.006 0.000 2.423 167 S HA -0.027 4.442 4.470 -0.001 0.000 0.231 167 S C 1.973 176.555 174.600 -0.030 0.000 1.014 167 S CA 0.856 59.051 58.200 -0.008 0.000 0.965 167 S CB -0.502 62.694 63.200 -0.007 0.000 0.785 167 S HN 0.648 nan 8.310 nan 0.000 0.495 168 A N 1.018 123.838 122.820 -0.001 0.000 2.168 168 A HA 0.236 4.556 4.320 -0.001 0.000 0.215 168 A C 0.793 178.389 177.584 0.020 0.000 1.152 168 A CA 0.194 52.253 52.037 0.037 0.000 0.716 168 A CB -0.500 18.535 19.000 0.058 0.000 0.794 168 A HN 0.425 nan 8.150 nan 0.000 0.465 169 L N 0.644 121.846 121.223 -0.035 0.000 2.525 169 L HA 0.056 4.395 4.340 -0.001 0.000 0.278 169 L C -0.256 176.464 176.870 -0.249 0.000 1.218 169 L CA 0.290 55.095 54.840 -0.059 0.000 0.878 169 L CB -0.034 42.016 42.059 -0.016 0.000 1.127 169 L HN 0.372 nan 8.230 nan 0.000 0.492 170 H N 2.127 121.146 119.070 -0.085 0.000 2.488 170 H HA 0.314 4.870 4.556 0.000 0.000 0.237 170 H C -2.216 173.011 175.328 -0.169 0.000 1.395 170 H CA -1.363 54.624 56.048 -0.101 0.000 1.491 170 H CB 0.368 30.097 29.762 -0.054 0.000 1.567 170 H HN 0.409 nan 8.280 nan 0.000 0.508 171 P HA 0.017 nan 4.420 nan 0.000 0.274 171 P C 0.020 177.233 177.300 -0.145 0.000 1.231 171 P CA -0.461 62.457 63.100 -0.303 0.000 0.790 171 P CB 0.861 32.150 31.700 -0.686 0.000 0.951 172 D N 0.408 120.754 120.400 -0.090 0.000 2.374 172 D HA -0.004 4.635 4.640 -0.001 0.000 0.240 172 D C 1.020 177.326 176.300 0.010 0.000 1.229 172 D CA 0.106 54.094 54.000 -0.021 0.000 0.895 172 D CB -0.053 40.739 40.800 -0.013 0.000 1.046 172 D HN 0.418 nan 8.370 nan 0.000 0.498 173 H N 3.927 122.958 119.070 -0.065 0.000 2.387 173 H HA -0.076 4.481 4.556 0.001 0.000 0.299 173 H C 2.003 177.324 175.328 -0.013 0.000 1.090 173 H CA 1.914 57.938 56.048 -0.040 0.000 1.332 173 H CB 0.407 30.160 29.762 -0.015 0.000 1.386 173 H HN 0.358 nan 8.280 nan 0.000 0.516 174 R N -0.043 120.526 120.500 0.115 0.000 2.066 174 R HA -0.076 4.263 4.340 -0.001 0.000 0.232 174 R C 2.404 178.704 176.300 -0.000 0.000 1.131 174 R CA 1.177 57.306 56.100 0.048 0.000 0.955 174 R CB -0.415 29.920 30.300 0.059 0.000 0.851 174 R HN 0.381 nan 8.270 nan 0.000 0.432 175 A N 1.242 124.071 122.820 0.015 0.000 1.908 175 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 175 A C 2.198 179.831 177.584 0.080 0.000 1.181 175 A CA 1.279 53.336 52.037 0.033 0.000 0.627 175 A CB -0.603 18.425 19.000 0.046 0.000 0.818 175 A HN 0.377 nan 8.150 nan 0.000 0.445 176 L N -0.176 121.065 121.223 0.030 0.000 2.191 176 L HA -0.147 4.192 4.340 -0.001 0.000 0.212 176 L C 2.507 179.379 176.870 0.002 0.000 1.103 176 L CA 1.244 56.115 54.840 0.052 0.000 0.769 176 L CB -0.388 41.605 42.059 -0.110 0.000 0.908 176 L HN 0.314 nan 8.230 nan 0.000 0.438 177 S N -0.138 115.476 115.700 -0.143 0.000 2.500 177 S HA -0.084 4.386 4.470 -0.001 0.000 0.239 177 S C 1.448 175.848 174.600 -0.334 0.000 0.989 177 S CA 0.693 58.761 58.200 -0.221 0.000 0.951 177 S CB -0.262 62.841 63.200 -0.161 0.000 0.759 177 S HN 0.474 nan 8.310 nan 0.000 0.523 178 N N 0.471 118.994 118.700 -0.296 0.000 2.398 178 N HA 0.121 4.860 4.740 -0.001 0.000 0.188 178 N C -0.707 174.352 175.510 -0.752 0.000 1.122 178 N CA 0.268 53.010 53.050 -0.513 0.000 0.866 178 N CB 0.066 38.366 38.487 -0.312 0.000 0.970 178 N HN 0.338 nan 8.380 nan 0.000 0.462 179 F N 2.058 121.756 119.950 -0.420 0.000 2.334 179 F HA 0.205 4.731 4.527 -0.002 0.000 0.365 179 F C 0.961 176.554 175.800 -0.345 0.000 1.124 179 F CA -0.579 57.249 58.000 -0.287 0.000 1.166 179 F CB 0.222 39.111 39.000 -0.185 0.000 1.355 179 F HN -0.098 nan 8.300 nan 0.000 0.532 180 H N 1.304 120.355 119.070 -0.031 0.000 2.505 180 H HA 0.051 4.607 4.556 -0.001 0.000 0.355 180 H C 0.376 175.658 175.328 -0.076 0.000 1.179 180 H CA -0.310 55.699 56.048 -0.065 0.000 1.343 180 H CB 0.972 30.702 29.762 -0.054 0.000 1.501 180 H HN 0.499 nan 8.280 nan 0.000 0.569 181 D N 0.886 121.285 120.400 -0.002 0.000 2.704 181 D HA -0.197 4.443 4.640 -0.001 0.000 0.232 181 D C -0.464 175.787 176.300 -0.082 0.000 1.183 181 D CA 1.004 55.000 54.000 -0.008 0.000 0.647 181 D CB -0.948 39.937 40.800 0.142 0.000 1.013 181 D HN 0.615 nan 8.370 nan 0.000 0.415 182 M N -2.250 117.098 119.600 -0.421 0.000 2.643 182 M HA 0.701 5.180 4.480 -0.001 0.000 0.276 182 M C -1.903 174.152 176.300 -0.409 0.000 1.200 182 M CA -0.864 54.276 55.300 -0.268 0.000 0.863 182 M CB 1.745 34.308 32.600 -0.061 0.000 1.711 182 M HN 0.010 nan 8.290 nan 0.000 0.492 183 A N 2.090 124.821 122.820 -0.149 0.000 2.355 183 A HA 0.885 5.204 4.320 -0.001 0.000 0.324 183 A C -1.266 176.297 177.584 -0.035 0.000 1.117 183 A CA -0.727 51.300 52.037 -0.018 0.000 0.785 183 A CB 1.195 20.353 19.000 0.263 0.000 1.254 183 A HN 0.724 nan 8.150 nan 0.000 0.453 184 I N 2.431 122.987 120.570 -0.025 0.000 2.328 184 I HA 0.233 4.403 4.170 -0.001 0.000 0.287 184 I C -0.342 175.765 176.117 -0.017 0.000 1.012 184 I CA -0.077 61.195 61.300 -0.047 0.000 1.195 184 I CB 1.244 39.228 38.000 -0.027 0.000 1.350 184 I HN 0.493 nan 8.210 nan 0.000 0.464 185 N N 5.934 124.568 118.700 -0.111 0.000 2.469 185 N HA 0.319 5.059 4.740 -0.001 0.000 0.253 185 N C -1.170 174.442 175.510 0.170 0.000 0.970 185 N CA -0.391 52.631 53.050 -0.046 0.000 0.940 185 N CB 1.603 39.978 38.487 -0.186 0.000 1.128 185 N HN 0.462 nan 8.380 nan 0.000 0.503 186 C N 3.116 122.512 119.300 0.161 0.000 2.350 186 C HA 0.627 5.086 4.460 -0.001 0.000 0.348 186 C C 0.138 175.276 174.990 0.246 0.000 1.260 186 C CA -0.795 58.335 59.018 0.187 0.000 1.966 186 C CB -1.384 26.458 27.740 0.169 0.000 2.380 186 C HN 0.672 nan 8.230 nan 0.000 0.535 187 F N 1.049 121.106 119.950 0.177 0.000 2.588 187 F HA 0.935 5.462 4.527 -0.001 0.000 0.314 187 F C -0.315 175.642 175.800 0.261 0.000 1.069 187 F CA -0.935 57.187 58.000 0.204 0.000 0.931 187 F CB 1.151 40.265 39.000 0.190 0.000 1.260 187 F HN 0.719 nan 8.300 nan 0.000 0.465 188 A N 1.301 124.381 122.820 0.433 0.000 2.606 188 A HA 0.990 5.309 4.320 -0.001 0.000 0.293 188 A C -0.363 177.352 177.584 0.218 0.000 1.082 188 A CA -0.288 51.932 52.037 0.305 0.000 0.685 188 A CB 1.202 20.250 19.000 0.081 0.000 1.284 188 A HN 2.361 nan 8.150 nan 0.000 0.408 189 G N -1.141 107.539 108.800 -0.200 0.000 2.339 189 G HA2 0.730 4.689 3.960 -0.001 0.000 0.275 189 G HA3 0.730 4.689 3.960 -0.001 0.000 0.275 189 G C -0.742 173.375 174.900 -1.305 0.000 1.323 189 G CA 0.398 44.991 45.100 -0.845 0.000 0.927 189 G HN 2.591 nan 8.290 nan 0.000 0.486 190 A N -1.757 120.166 122.820 -1.495 0.000 2.565 190 A HA 0.993 5.312 4.320 -0.001 0.000 0.298 190 A C 1.007 178.293 177.584 -0.497 0.000 1.062 190 A CA 1.405 52.991 52.037 -0.751 0.000 0.723 190 A CB 0.863 19.651 19.000 -0.353 0.000 1.282 190 A HN 2.872 nan 8.150 nan 0.000 0.400 191 G N 2.457 111.217 108.800 -0.068 0.000 2.602 191 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.310 191 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.310 191 G C 1.034 176.045 174.900 0.184 0.000 1.183 191 G CA 1.567 46.705 45.100 0.063 0.000 0.979 191 G HN 2.050 nan 8.290 nan 0.000 0.545 192 R N 0.724 121.267 120.500 0.072 0.000 2.317 192 R HA 0.307 4.646 4.340 -0.001 0.000 0.208 192 R C 0.487 176.865 176.300 0.129 0.000 0.914 192 R CA 0.244 56.420 56.100 0.127 0.000 1.060 192 R CB 0.279 30.622 30.300 0.072 0.000 1.015 192 R HN 0.328 nan 8.270 nan 0.000 0.498 193 R N 0.792 121.254 120.500 -0.064 0.000 2.451 193 R HA 0.232 4.572 4.340 -0.001 0.000 0.307 193 R C -1.776 174.252 176.300 -0.454 0.000 0.965 193 R CA -0.362 55.656 56.100 -0.138 0.000 0.865 193 R CB 0.980 31.183 30.300 -0.163 0.000 1.174 193 R HN 0.053 nan 8.270 nan 0.000 0.455 194 W N 1.790 123.058 121.300 -0.053 0.000 2.844 194 W HA 0.490 5.149 4.660 -0.001 0.000 0.340 194 W C 0.414 176.909 176.519 -0.039 0.000 1.093 194 W CA -0.696 56.631 57.345 -0.030 0.000 1.212 194 W CB 1.378 30.802 29.460 -0.061 0.000 1.422 194 W HN 0.032 nan 8.180 nan 0.000 0.515 195 R N 1.461 122.081 120.500 0.199 0.000 2.664 195 R HA 0.707 5.047 4.340 -0.001 0.000 0.286 195 R C -0.292 176.110 176.300 0.170 0.000 0.967 195 R CA -0.580 55.585 56.100 0.110 0.000 0.933 195 R CB 1.888 32.216 30.300 0.047 0.000 1.146 195 R HN 0.627 nan 8.270 nan 0.000 0.468 196 S N 1.646 117.390 115.700 0.073 0.000 2.627 196 S HA 0.731 5.200 4.470 -0.001 0.000 0.283 196 S C -0.702 173.873 174.600 -0.041 0.000 1.127 196 S CA -1.019 57.223 58.200 0.070 0.000 0.863 196 S CB 2.730 65.968 63.200 0.062 0.000 1.121 196 S HN 0.538 nan 8.310 nan 0.000 0.479 197 R N 0.684 121.129 120.500 -0.092 0.000 2.621 197 R HA 0.542 4.881 4.340 -0.001 0.000 0.284 197 R C -1.343 174.645 176.300 -0.520 0.000 0.998 197 R CA -0.684 55.227 56.100 -0.314 0.000 0.895 197 R CB 2.155 32.284 30.300 -0.285 0.000 1.195 197 R HN 0.679 nan 8.270 nan 0.000 0.450 198 M N 3.758 122.943 119.600 -0.692 0.000 2.393 198 M HA 0.500 4.980 4.480 -0.001 0.000 0.316 198 M C -1.889 173.954 176.300 -0.762 0.000 1.087 198 M CA -0.574 54.387 55.300 -0.564 0.000 0.937 198 M CB 1.460 33.918 32.600 -0.237 0.000 1.668 198 M HN 0.566 nan 8.290 nan 0.000 0.438 199 F N 1.956 121.908 119.950 0.003 0.000 2.539 199 F HA 0.498 5.025 4.527 -0.001 0.000 0.318 199 F C 0.145 175.935 175.800 -0.017 0.000 1.135 199 F CA -0.704 57.302 58.000 0.010 0.000 0.915 199 F CB 2.074 41.068 39.000 -0.010 0.000 1.176 199 F HN 0.546 nan 8.300 nan 0.000 0.440 200 S N 4.470 120.271 115.700 0.169 0.000 2.385 200 S HA 0.303 4.772 4.470 -0.001 0.000 0.191 200 S C -2.039 172.568 174.600 0.011 0.000 1.196 200 S CA -1.080 57.138 58.200 0.030 0.000 1.178 200 S CB 0.787 64.016 63.200 0.049 0.000 1.258 200 S HN 0.293 nan 8.310 nan 0.000 0.430 201 P HA -0.103 nan 4.420 nan 0.000 0.217 201 P C 1.397 178.643 177.300 -0.090 0.000 1.148 201 P CA 1.367 64.354 63.100 -0.187 0.000 0.828 201 P CB 0.046 31.419 31.700 -0.544 0.000 0.783 202 A N -1.253 121.458 122.820 -0.183 0.000 2.019 202 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 202 A C 1.314 178.869 177.584 -0.047 0.000 1.164 202 A CA 1.322 53.238 52.037 -0.201 0.000 0.644 202 A CB -1.400 17.348 19.000 -0.420 0.000 0.805 202 A HN 0.163 nan 8.150 nan 0.000 0.449 203 Y N -1.121 119.215 120.300 0.059 0.000 2.636 203 Y HA 0.426 4.975 4.550 -0.001 0.000 0.260 203 Y C 1.541 177.495 175.900 0.089 0.000 1.177 203 Y CA -0.745 57.397 58.100 0.071 0.000 1.209 203 Y CB -0.353 38.143 38.460 0.061 0.000 1.166 203 Y HN 0.398 nan 8.280 nan 0.000 0.531 204 G N 0.320 109.247 108.800 0.212 0.000 2.137 204 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.237 204 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.237 204 G C -0.563 174.448 174.900 0.185 0.000 1.002 204 G CA 0.243 45.453 45.100 0.183 0.000 0.702 204 G HN 0.147 nan 8.290 nan 0.000 0.515 205 V N -0.137 119.902 119.914 0.208 0.000 2.668 205 V HA 0.382 4.501 4.120 -0.001 0.000 0.304 205 V C 1.424 177.684 176.094 0.277 0.000 1.071 205 V CA -0.258 62.160 62.300 0.196 0.000 0.894 205 V CB 1.707 33.619 31.823 0.149 0.000 1.008 205 V HN 0.071 nan 8.190 nan 0.000 0.425 206 V N 2.369 122.434 119.914 0.252 0.000 2.255 206 V HA -0.076 4.044 4.120 -0.001 0.000 0.247 206 V C 0.840 177.131 176.094 0.328 0.000 1.051 206 V CA 2.059 64.525 62.300 0.278 0.000 1.018 206 V CB -0.126 31.703 31.823 0.010 0.000 0.641 206 V HN 0.963 nan 8.190 nan 0.000 0.445 207 E N -0.391 119.916 120.200 0.177 0.000 2.291 207 E HA 0.322 4.671 4.350 -0.001 0.000 0.276 207 E C -1.607 174.974 176.600 -0.031 0.000 0.896 207 E CA -0.559 55.880 56.400 0.064 0.000 0.774 207 E CB 1.832 31.578 29.700 0.077 0.000 1.227 207 E HN 0.341 nan 8.360 nan 0.000 0.413 208 D N 2.644 122.986 120.400 -0.096 0.000 2.193 208 D HA 0.460 5.099 4.640 -0.001 0.000 0.249 208 D C 0.505 176.715 176.300 -0.149 0.000 1.034 208 D CA 0.102 54.045 54.000 -0.094 0.000 0.902 208 D CB 1.746 42.507 40.800 -0.065 0.000 1.182 208 D HN 0.441 nan 8.370 nan 0.000 0.436 209 A N 2.615 125.344 122.820 -0.153 0.000 1.970 209 A HA 0.454 4.773 4.320 -0.001 0.000 0.216 209 A C 0.754 178.234 177.584 -0.174 0.000 1.170 209 A CA 0.996 52.942 52.037 -0.152 0.000 0.645 209 A CB -0.060 18.862 19.000 -0.130 0.000 0.816 209 A HN 0.657 nan 8.150 nan 0.000 0.447 210 A N -0.653 122.040 122.820 -0.212 0.000 2.550 210 A HA 0.538 4.857 4.320 -0.001 0.000 0.282 210 A C -0.485 176.998 177.584 -0.169 0.000 1.071 210 A CA -0.259 51.649 52.037 -0.215 0.000 0.838 210 A CB 0.278 19.225 19.000 -0.088 0.000 1.361 210 A HN 0.037 nan 8.150 nan 0.000 0.408 211 T N 2.303 116.749 114.554 -0.180 0.000 3.145 211 T HA 0.389 4.739 4.350 -0.001 0.000 0.348 211 T C 1.531 176.160 174.700 -0.118 0.000 1.299 211 T CA 0.469 62.510 62.100 -0.098 0.000 1.037 211 T CB 0.971 69.771 68.868 -0.113 0.000 1.122 211 T HN 0.901 nan 8.240 nan 0.000 0.600 212 G N 1.985 110.810 108.800 0.042 0.000 2.422 212 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.218 212 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.218 212 G C 1.746 176.678 174.900 0.052 0.000 1.140 212 G CA 0.836 46.001 45.100 0.109 0.000 0.775 212 G HN 0.694 nan 8.290 nan 0.000 0.545 213 S N 0.484 116.194 115.700 0.018 0.000 2.515 213 S HA 0.335 4.805 4.470 -0.001 0.000 0.231 213 S C 2.277 176.825 174.600 -0.086 0.000 0.987 213 S CA 1.059 59.326 58.200 0.113 0.000 0.936 213 S CB 0.043 63.388 63.200 0.241 0.000 0.766 213 S HN 0.481 nan 8.310 nan 0.000 0.528 214 A N 1.200 123.761 122.820 -0.432 0.000 2.081 214 A HA 0.642 4.962 4.320 -0.001 0.000 0.214 214 A C 2.342 179.846 177.584 -0.134 0.000 1.158 214 A CA 0.805 52.566 52.037 -0.461 0.000 0.724 214 A CB -0.963 17.703 19.000 -0.556 0.000 0.826 214 A HN 0.694 nan 8.150 nan 0.000 0.463 215 A N 0.003 122.725 122.820 -0.163 0.000 1.877 215 A HA 0.132 4.451 4.320 -0.001 0.000 0.216 215 A C 2.353 179.824 177.584 -0.190 0.000 1.186 215 A CA 1.873 53.796 52.037 -0.190 0.000 0.620 215 A CB -1.316 17.568 19.000 -0.193 0.000 0.822 215 A HN 0.637 nan 8.150 nan 0.000 0.443 216 G N -0.038 108.701 108.800 -0.102 0.000 2.421 216 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.216 216 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.216 216 G C -0.283 174.502 174.900 -0.191 0.000 1.171 216 G CA 1.244 46.288 45.100 -0.094 0.000 0.775 216 G HN 0.489 nan 8.290 nan 0.000 0.543 217 P HA -0.064 nan 4.420 nan 0.000 0.216 217 P C 1.991 178.722 177.300 -0.948 0.000 1.150 217 P CA 0.419 63.239 63.100 -0.468 0.000 0.837 217 P CB -0.053 31.514 31.700 -0.223 0.000 0.786 218 L N -0.091 120.557 121.223 -0.959 0.000 2.042 218 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 218 L C 2.225 178.548 176.870 -0.912 0.000 1.076 218 L CA 2.092 56.180 54.840 -1.252 0.000 0.749 218 L CB -1.600 39.909 42.059 -0.917 0.000 0.893 218 L HN -0.111 nan 8.230 nan 0.000 0.432 219 A N -0.332 122.107 122.820 -0.634 0.000 1.908 219 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 219 A C 2.282 179.545 177.584 -0.535 0.000 1.181 219 A CA 2.192 53.910 52.037 -0.531 0.000 0.627 219 A CB -0.908 17.894 19.000 -0.330 0.000 0.818 219 A HN 0.520 nan 8.150 nan 0.000 0.445 220 I N -1.522 118.783 120.570 -0.442 0.000 2.163 220 I HA -0.309 3.861 4.170 -0.001 0.000 0.243 220 I C 2.534 178.383 176.117 -0.447 0.000 1.085 220 I CA 1.916 63.011 61.300 -0.341 0.000 1.347 220 I CB -0.525 37.359 38.000 -0.193 0.000 1.044 220 I HN 0.511 nan 8.210 nan 0.000 0.408 221 H N 1.200 119.852 119.070 -0.696 0.000 2.319 221 H HA -0.177 4.378 4.556 -0.001 0.000 0.297 221 H C 2.100 177.074 175.328 -0.590 0.000 1.097 221 H CA 1.911 57.598 56.048 -0.601 0.000 1.285 221 H CB -0.294 28.901 29.762 -0.946 0.000 1.368 221 H HN 0.199 nan 8.280 nan 0.000 0.495 222 L N -0.784 119.916 121.223 -0.872 0.000 2.141 222 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 222 L C 2.731 179.181 176.870 -0.699 0.000 1.094 222 L CA 0.954 55.224 54.840 -0.949 0.000 0.763 222 L CB -0.482 40.917 42.059 -1.101 0.000 0.908 222 L HN 0.393 nan 8.230 nan 0.000 0.437 223 A N -0.164 122.218 122.820 -0.730 0.000 1.930 223 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 223 A C 2.344 179.563 177.584 -0.608 0.000 1.176 223 A CA 0.779 52.311 52.037 -0.842 0.000 0.632 223 A CB -0.311 17.702 19.000 -1.645 0.000 0.819 223 A HN 0.254 nan 8.150 nan 0.000 0.445 224 R N -0.812 119.397 120.500 -0.486 0.000 2.120 224 R HA -0.080 4.260 4.340 -0.001 0.000 0.234 224 R C 0.725 176.724 176.300 -0.501 0.000 1.123 224 R CA 1.274 57.173 56.100 -0.334 0.000 0.975 224 R CB -0.241 29.839 30.300 -0.367 0.000 0.866 224 R HN 0.615 nan 8.270 nan 0.000 0.446 225 H N -1.166 117.677 119.070 -0.378 0.000 2.507 225 H HA 0.180 4.736 4.556 -0.001 0.000 0.294 225 H C 0.950 176.096 175.328 -0.304 0.000 1.064 225 H CA 0.609 56.448 56.048 -0.349 0.000 1.138 225 H CB 1.008 30.424 29.762 -0.577 0.000 1.515 225 H HN 0.454 nan 8.280 nan 0.000 0.547 226 G N 1.476 110.159 108.800 -0.195 0.000 2.162 226 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 226 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 226 G C 1.176 176.016 174.900 -0.100 0.000 0.976 226 G CA 0.272 45.306 45.100 -0.110 0.000 0.655 226 G HN 0.316 nan 8.290 nan 0.000 0.533 227 Q N -0.508 119.177 119.800 -0.192 0.000 2.302 227 Q HA 0.333 4.672 4.340 -0.001 0.000 0.202 227 Q C 1.794 177.771 176.000 -0.038 0.000 0.936 227 Q CA 1.497 57.254 55.803 -0.077 0.000 0.886 227 Q CB 0.336 28.999 28.738 -0.126 0.000 0.986 227 Q HN 1.017 nan 8.270 nan 0.000 0.487 228 I N -2.873 117.595 120.570 -0.171 0.000 3.264 228 I HA 0.613 4.782 4.170 -0.001 0.000 0.315 228 I C -0.709 175.277 176.117 -0.218 0.000 1.154 228 I CA -1.429 59.781 61.300 -0.149 0.000 0.962 228 I CB 2.389 40.279 38.000 -0.184 0.000 1.265 228 I HN -0.326 nan 8.210 nan 0.000 0.463 229 E N 1.309 121.413 120.200 -0.160 0.000 2.231 229 E HA 0.428 4.777 4.350 -0.001 0.000 0.277 229 E C -1.349 175.137 176.600 -0.190 0.000 0.999 229 E CA -0.552 55.772 56.400 -0.127 0.000 0.827 229 E CB 0.870 30.552 29.700 -0.030 0.000 1.101 229 E HN 0.390 nan 8.360 nan 0.000 0.393 230 F N 2.879 122.789 119.950 -0.067 0.000 2.607 230 F HA 0.223 4.749 4.527 -0.001 0.000 0.374 230 F C 1.893 177.666 175.800 -0.044 0.000 1.104 230 F CA 2.010 59.972 58.000 -0.063 0.000 1.296 230 F CB 0.585 39.556 39.000 -0.049 0.000 1.085 230 F HN 0.727 nan 8.300 nan 0.000 0.584 231 G N 2.069 110.950 108.800 0.134 0.000 2.195 231 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.246 231 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.246 231 G C 0.200 175.115 174.900 0.025 0.000 0.984 231 G CA 0.032 45.177 45.100 0.076 0.000 0.633 231 G HN 0.684 nan 8.290 nan 0.000 0.525 232 Q N 1.577 121.371 119.800 -0.009 0.000 2.314 232 Q HA 0.493 4.832 4.340 -0.001 0.000 0.257 232 Q C -2.319 173.670 176.000 -0.018 0.000 0.975 232 Q CA -1.985 53.809 55.803 -0.015 0.000 0.933 232 Q CB 1.188 29.904 28.738 -0.036 0.000 1.195 232 Q HN 0.230 nan 8.270 nan 0.000 0.426 233 P HA -0.006 nan 4.420 nan 0.000 0.271 233 P C -1.046 176.284 177.300 0.050 0.000 1.216 233 P CA -0.075 63.045 63.100 0.033 0.000 0.771 233 P CB 0.770 32.500 31.700 0.050 0.000 0.864 234 V N -0.305 119.641 119.914 0.052 0.000 2.864 234 V HA 0.568 4.688 4.120 -0.001 0.000 0.314 234 V C -0.309 175.847 176.094 0.104 0.000 1.073 234 V CA -1.040 61.309 62.300 0.081 0.000 0.956 234 V CB 2.202 34.038 31.823 0.021 0.000 1.023 234 V HN 0.349 nan 8.190 nan 0.000 0.435 235 E N 2.534 122.799 120.200 0.108 0.000 2.156 235 E HA 0.617 4.966 4.350 -0.001 0.000 0.279 235 E C -1.207 175.378 176.600 -0.025 0.000 0.965 235 E CA -0.459 55.934 56.400 -0.011 0.000 0.789 235 E CB 2.231 31.933 29.700 0.004 0.000 1.098 235 E HN 0.650 nan 8.360 nan 0.000 0.397 236 I N 3.979 124.461 120.570 -0.147 0.000 2.355 236 I HA 0.172 4.342 4.170 -0.001 0.000 0.288 236 I C -0.912 175.094 176.117 -0.186 0.000 0.999 236 I CA -0.857 60.376 61.300 -0.111 0.000 1.163 236 I CB 1.000 38.902 38.000 -0.163 0.000 1.316 236 I HN 0.252 nan 8.210 nan 0.000 0.454 237 L N 7.483 128.640 121.223 -0.109 0.000 2.265 237 L HA 0.465 4.805 4.340 -0.001 0.000 0.289 237 L C -0.400 176.409 176.870 -0.102 0.000 1.033 237 L CA 0.295 55.060 54.840 -0.125 0.000 0.814 237 L CB 1.101 43.110 42.059 -0.085 0.000 1.203 237 L HN 0.644 nan 8.230 nan 0.000 0.423 238 Q N 3.266 122.982 119.800 -0.140 0.000 2.359 238 Q HA 0.601 4.940 4.340 -0.001 0.000 0.275 238 Q C 0.611 176.540 176.000 -0.118 0.000 1.082 238 Q CA -0.058 55.666 55.803 -0.132 0.000 0.849 238 Q CB 1.780 30.409 28.738 -0.181 0.000 1.377 238 Q HN 0.932 nan 8.270 nan 0.000 0.452 239 G N 0.591 109.322 108.800 -0.114 0.000 2.159 239 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.256 239 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.256 239 G C 0.486 175.345 174.900 -0.068 0.000 0.977 239 G CA 0.394 45.435 45.100 -0.098 0.000 0.652 239 G HN 0.470 nan 8.290 nan 0.000 0.531 240 V N 0.246 120.125 119.914 -0.059 0.000 2.358 240 V HA -0.104 4.015 4.120 -0.001 0.000 0.246 240 V C 2.617 178.691 176.094 -0.032 0.000 1.047 240 V CA 2.850 65.125 62.300 -0.042 0.000 1.035 240 V CB -0.337 31.464 31.823 -0.037 0.000 0.658 240 V HN 0.486 nan 8.190 nan 0.000 0.452 241 E N 0.611 120.792 120.200 -0.032 0.000 2.150 241 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 241 E C 1.748 178.336 176.600 -0.019 0.000 0.985 241 E CA 1.285 57.672 56.400 -0.023 0.000 0.814 241 E CB -0.357 29.329 29.700 -0.023 0.000 0.752 241 E HN 0.862 nan 8.360 nan 0.000 0.466 242 I N -3.943 116.611 120.570 -0.027 0.000 3.810 242 I HA 0.398 4.568 4.170 -0.001 0.000 0.322 242 I C 1.081 177.183 176.117 -0.024 0.000 1.288 242 I CA 0.363 61.651 61.300 -0.021 0.000 1.143 242 I CB -0.039 37.946 38.000 -0.025 0.000 1.012 242 I HN 0.092 nan 8.210 nan 0.000 0.423 243 G N 2.175 110.960 108.800 -0.025 0.000 2.136 243 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.242 243 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.242 243 G C 0.229 175.111 174.900 -0.030 0.000 0.989 243 G CA -0.282 44.804 45.100 -0.023 0.000 0.682 243 G HN 0.401 nan 8.290 nan 0.000 0.522 244 R N 0.307 120.783 120.500 -0.040 0.000 2.835 244 R HA 0.275 4.614 4.340 -0.001 0.000 0.290 244 R C -2.703 173.569 176.300 -0.047 0.000 1.410 244 R CA -1.681 54.392 56.100 -0.046 0.000 1.590 244 R CB 1.006 31.271 30.300 -0.060 0.000 1.288 244 R HN 0.369 nan 8.270 nan 0.000 0.637 245 P HA 0.038 nan 4.420 nan 0.000 0.264 245 P C -0.586 176.693 177.300 -0.035 0.000 1.193 245 P CA 0.284 63.360 63.100 -0.041 0.000 0.763 245 P CB 0.954 32.636 31.700 -0.029 0.000 0.810 246 S N 2.891 118.554 115.700 -0.063 0.000 2.672 246 S HA 0.393 4.863 4.470 -0.001 0.000 0.291 246 S C -0.690 173.824 174.600 -0.144 0.000 1.145 246 S CA -0.551 57.618 58.200 -0.053 0.000 1.013 246 S CB 1.014 64.169 63.200 -0.074 0.000 1.017 246 S HN 0.395 nan 8.310 nan 0.000 0.487 247 L N 4.709 125.856 121.223 -0.128 0.000 2.280 247 L HA 0.628 4.968 4.340 -0.001 0.000 0.287 247 L C -0.897 175.695 176.870 -0.464 0.000 1.023 247 L CA -0.156 54.494 54.840 -0.317 0.000 0.819 247 L CB 0.511 42.402 42.059 -0.281 0.000 1.212 247 L HN 0.675 nan 8.230 nan 0.000 0.420 248 M N 5.476 124.690 119.600 -0.644 0.000 2.268 248 M HA 0.443 4.923 4.480 -0.001 0.000 0.344 248 M C -1.239 174.725 176.300 -0.560 0.000 1.106 248 M CA -0.268 54.638 55.300 -0.656 0.000 1.010 248 M CB 1.446 33.527 32.600 -0.864 0.000 1.649 248 M HN 0.332 nan 8.290 nan 0.000 0.443 249 F N 1.689 121.664 119.950 0.041 0.000 2.420 249 F HA 0.768 5.295 4.527 -0.000 0.000 0.342 249 F C 0.271 176.078 175.800 0.012 0.000 1.113 249 F CA -0.715 57.303 58.000 0.030 0.000 1.059 249 F CB 1.390 40.428 39.000 0.062 0.000 1.128 249 F HN 0.601 nan 8.300 nan 0.000 0.475 250 A N 3.458 126.352 122.820 0.122 0.000 2.475 250 A HA 0.839 5.158 4.320 -0.001 0.000 0.301 250 A C -1.233 176.361 177.584 0.016 0.000 1.059 250 A CA -0.868 51.190 52.037 0.036 0.000 0.710 250 A CB 2.015 20.973 19.000 -0.070 0.000 1.288 250 A HN 0.756 nan 8.150 nan 0.000 0.408 251 K N 1.053 121.456 120.400 0.006 0.000 2.588 251 K HA 0.637 4.957 4.320 -0.001 0.000 0.250 251 K C -1.317 175.287 176.600 0.006 0.000 0.972 251 K CA -0.284 56.003 56.287 -0.001 0.000 0.821 251 K CB 1.809 34.322 32.500 0.022 0.000 1.249 251 K HN 1.159 nan 8.250 nan 0.000 0.442 252 A N 4.206 127.033 122.820 0.011 0.000 2.273 252 A HA 0.423 4.743 4.320 -0.001 0.000 0.315 252 A C -0.924 176.766 177.584 0.176 0.000 1.256 252 A CA -0.594 51.493 52.037 0.084 0.000 0.851 252 A CB 0.666 19.723 19.000 0.095 0.000 1.172 252 A HN 0.806 nan 8.150 nan 0.000 0.508 253 E N 1.212 121.483 120.200 0.119 0.000 2.231 253 E HA 0.621 4.970 4.350 -0.001 0.000 0.277 253 E C 0.759 177.373 176.600 0.024 0.000 0.999 253 E CA 0.512 56.967 56.400 0.091 0.000 0.827 253 E CB 1.641 31.368 29.700 0.045 0.000 1.101 253 E HN 1.241 nan 8.360 nan 0.000 0.393 254 G N 2.205 110.980 108.800 -0.042 0.000 2.545 254 G HA2 -0.167 3.792 3.960 -0.001 0.000 0.211 254 G HA3 -0.167 3.792 3.960 -0.001 0.000 0.211 254 G C -0.992 173.632 174.900 -0.460 0.000 1.167 254 G CA -0.276 44.722 45.100 -0.170 0.000 1.151 254 G HN 0.639 nan 8.290 nan 0.000 0.581 255 R N -0.899 119.252 120.500 -0.582 0.000 2.764 255 R HA 0.814 5.154 4.340 -0.001 0.000 0.270 255 R C 1.244 177.146 176.300 -0.665 0.000 1.014 255 R CA 0.159 55.746 56.100 -0.855 0.000 0.904 255 R CB 1.219 31.301 30.300 -0.363 0.000 1.236 255 R HN 1.692 nan 8.270 nan 0.000 0.466 256 A N 1.229 123.738 122.820 -0.518 0.000 1.896 256 A HA -0.278 4.042 4.320 -0.001 0.000 0.220 256 A C 1.568 179.247 177.584 0.158 0.000 1.206 256 A CA 2.261 54.304 52.037 0.010 0.000 0.647 256 A CB -0.773 18.323 19.000 0.161 0.000 0.828 256 A HN 0.855 nan 8.150 nan 0.000 0.455 257 E N -1.194 119.027 120.200 0.036 0.000 2.274 257 E HA 0.008 4.357 4.350 -0.001 0.000 0.194 257 E C 1.002 177.595 176.600 -0.012 0.000 0.996 257 E CA 0.985 57.398 56.400 0.023 0.000 0.840 257 E CB 0.102 29.797 29.700 -0.007 0.000 0.772 257 E HN 0.718 nan 8.360 nan 0.000 0.491 258 Q N 0.438 120.210 119.800 -0.046 0.000 2.878 258 Q HA 0.283 4.623 4.340 -0.001 0.000 0.232 258 Q C -1.500 174.459 176.000 -0.068 0.000 0.893 258 Q CA -0.098 55.677 55.803 -0.047 0.000 0.742 258 Q CB 0.583 29.288 28.738 -0.054 0.000 1.354 258 Q HN 0.086 nan 8.270 nan 0.000 0.466 259 L N 1.619 122.835 121.223 -0.012 0.000 2.371 259 L HA 0.362 4.701 4.340 -0.001 0.000 0.272 259 L C 1.379 178.247 176.870 -0.003 0.000 1.124 259 L CA 0.151 54.987 54.840 -0.007 0.000 0.816 259 L CB 1.152 43.266 42.059 0.092 0.000 1.129 259 L HN 0.714 nan 8.230 nan 0.000 0.448 260 T N -1.045 113.504 114.554 -0.008 0.000 2.990 260 T HA 0.222 4.571 4.350 -0.001 0.000 0.249 260 T C 0.613 175.318 174.700 0.008 0.000 1.039 260 T CA -0.226 61.872 62.100 -0.002 0.000 1.036 260 T CB 0.355 69.217 68.868 -0.009 0.000 0.994 260 T HN 0.520 nan 8.240 nan 0.000 0.489 261 R N -0.073 120.439 120.500 0.020 0.000 2.604 261 R HA 0.573 4.913 4.340 -0.001 0.000 0.261 261 R C -2.508 173.810 176.300 0.029 0.000 1.080 261 R CA -0.535 55.576 56.100 0.018 0.000 0.917 261 R CB 2.281 32.589 30.300 0.013 0.000 1.252 261 R HN 0.067 nan 8.270 nan 0.000 0.456 262 V N 3.214 123.138 119.914 0.017 0.000 2.439 262 V HA 0.295 4.414 4.120 -0.001 0.000 0.277 262 V C -0.645 175.455 176.094 0.010 0.000 1.008 262 V CA -0.626 61.687 62.300 0.022 0.000 0.846 262 V CB 1.301 33.143 31.823 0.032 0.000 1.031 262 V HN 0.705 nan 8.190 nan 0.000 0.441 263 E N 3.730 123.939 120.200 0.014 0.000 2.156 263 E HA 0.669 5.018 4.350 -0.001 0.000 0.279 263 E C -1.559 175.070 176.600 0.048 0.000 0.965 263 E CA -0.384 56.025 56.400 0.014 0.000 0.789 263 E CB 2.049 31.757 29.700 0.013 0.000 1.098 263 E HN 0.432 nan 8.360 nan 0.000 0.397 264 V N 3.603 123.559 119.914 0.071 0.000 2.656 264 V HA 0.460 4.580 4.120 -0.001 0.000 0.307 264 V C -0.399 175.822 176.094 0.212 0.000 1.051 264 V CA -0.516 61.876 62.300 0.153 0.000 0.893 264 V CB 1.774 33.703 31.823 0.177 0.000 0.999 264 V HN 0.811 nan 8.190 nan 0.000 0.426 265 S N 2.536 118.439 115.700 0.339 0.000 2.618 265 S HA 1.015 5.485 4.470 -0.001 0.000 0.277 265 S C -0.471 174.496 174.600 0.610 0.000 1.138 265 S CA -0.166 58.246 58.200 0.353 0.000 0.844 265 S CB 2.372 65.698 63.200 0.210 0.000 1.127 265 S HN 1.555 nan 8.310 nan 0.000 0.474 266 G N 0.750 109.793 108.800 0.406 0.000 2.523 266 G HA2 0.440 4.399 3.960 -0.001 0.000 0.291 266 G HA3 0.440 4.399 3.960 -0.001 0.000 0.291 266 G C -1.869 173.152 174.900 0.202 0.000 1.450 266 G CA -0.984 44.392 45.100 0.460 0.000 0.790 266 G HN 0.681 nan 8.290 nan 0.000 0.496 267 N N -0.585 118.256 118.700 0.236 0.000 2.467 267 N HA 0.574 5.314 4.740 -0.001 0.000 0.262 267 N C 0.208 175.734 175.510 0.026 0.000 1.234 267 N CA 0.559 53.679 53.050 0.118 0.000 0.952 267 N CB 1.765 40.335 38.487 0.139 0.000 1.158 267 N HN 0.925 nan 8.380 nan 0.000 0.463 268 G N -1.010 107.793 108.800 0.006 0.000 2.696 268 G HA2 0.561 4.521 3.960 -0.001 0.000 0.295 268 G HA3 0.561 4.521 3.960 -0.001 0.000 0.295 268 G C -0.981 173.927 174.900 0.014 0.000 1.398 268 G CA -0.567 44.526 45.100 -0.010 0.000 0.920 268 G HN 0.417 nan 8.290 nan 0.000 0.492 269 V N -1.856 118.076 119.914 0.030 0.000 3.007 269 V HA 0.828 4.947 4.120 -0.001 0.000 0.311 269 V C -0.025 176.102 176.094 0.056 0.000 1.120 269 V CA -0.958 61.367 62.300 0.041 0.000 0.980 269 V CB 1.510 33.366 31.823 0.055 0.000 1.033 269 V HN 0.724 nan 8.190 nan 0.000 0.429 270 T N 3.404 117.984 114.554 0.044 0.000 2.814 270 T HA 0.306 4.656 4.350 -0.001 0.000 0.297 270 T C 0.210 174.964 174.700 0.090 0.000 0.956 270 T CA 0.428 62.555 62.100 0.045 0.000 1.123 270 T CB 0.667 69.533 68.868 -0.002 0.000 0.902 270 T HN 0.769 nan 8.240 nan 0.000 0.528 271 F N 2.743 122.680 119.950 -0.023 0.000 2.317 271 F HA 0.489 5.015 4.527 -0.001 0.000 0.290 271 F C 1.088 176.866 175.800 -0.037 0.000 1.075 271 F CA 0.615 58.604 58.000 -0.019 0.000 1.380 271 F CB 0.077 39.076 39.000 -0.002 0.000 1.093 271 F HN 0.679 nan 8.300 nan 0.000 0.524 272 G N -0.137 108.551 108.800 -0.187 0.000 2.600 272 G HA2 0.514 4.474 3.960 -0.001 0.000 0.293 272 G HA3 0.514 4.474 3.960 -0.001 0.000 0.293 272 G C -1.854 172.899 174.900 -0.244 0.000 1.408 272 G CA -1.002 43.913 45.100 -0.310 0.000 0.782 272 G HN 0.280 nan 8.290 nan 0.000 0.482 273 R N -0.612 119.702 120.500 -0.311 0.000 2.604 273 R HA 0.685 5.024 4.340 -0.001 0.000 0.270 273 R C -0.391 175.655 176.300 -0.423 0.000 1.052 273 R CA 0.151 56.020 56.100 -0.386 0.000 0.902 273 R CB 1.684 31.848 30.300 -0.226 0.000 1.233 273 R HN 1.566 nan 8.270 nan 0.000 0.455 274 G N 0.602 109.039 108.800 -0.605 0.000 2.510 274 G HA2 0.416 4.376 3.960 -0.001 0.000 0.277 274 G HA3 0.416 4.376 3.960 -0.001 0.000 0.277 274 G C -1.561 173.306 174.900 -0.056 0.000 1.223 274 G CA -0.340 44.585 45.100 -0.292 0.000 0.887 274 G HN 0.505 nan 8.290 nan 0.000 0.485 275 T N 0.550 115.256 114.554 0.254 0.000 2.993 275 T HA 0.569 4.918 4.350 -0.001 0.000 0.312 275 T C -0.299 174.632 174.700 0.386 0.000 1.115 275 T CA -0.232 62.078 62.100 0.350 0.000 1.027 275 T CB 1.499 70.477 68.868 0.182 0.000 1.116 275 T HN 0.961 nan 8.240 nan 0.000 0.464 276 I N 0.331 121.132 120.570 0.384 0.000 2.676 276 I HA 0.634 4.803 4.170 -0.001 0.000 0.309 276 I C 1.308 177.544 176.117 0.197 0.000 0.990 276 I CA -1.054 60.401 61.300 0.259 0.000 1.168 276 I CB 1.460 39.596 38.000 0.226 0.000 1.343 276 I HN 0.475 nan 8.210 nan 0.000 0.482 277 V N 1.996 121.990 119.914 0.133 0.000 3.573 277 V HA 0.174 4.293 4.120 -0.001 0.000 0.270 277 V C 0.305 176.456 176.094 0.096 0.000 1.221 277 V CA 0.503 62.863 62.300 0.100 0.000 1.163 277 V CB -1.696 30.169 31.823 0.069 0.000 0.847 277 V HN 0.704 nan 8.190 nan 0.000 0.468 278 L N 0.000 121.300 121.223 0.129 0.000 2.949 278 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 278 L CA 0.000 54.921 54.840 0.134 0.000 0.813 278 L CB 0.000 42.089 42.059 0.050 0.000 0.961 278 L HN 0.000 nan 8.230 nan 0.000 0.502