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 2cz5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIVLALDVYE GERAIKIAKS VKDYISMIKV NWPLILGSGV DIIRRLKEET DATA SEQUENCE GVEIIADLKL ADIPNTNRLI ARKVFGAGAD YVIVHTFVGR DSVMAVKELG DATA SEQUENCE EIIMVVEMSH PGALEFINPL TDRFIEVANE IEPFGVIAPG TRPERIGYIR DATA SEQUENCE DRLKEGIKIL APGIGAQGGK AKDAVKAGAD YIIVGRAIYN APNPREAAKA DATA SEQUENCE IYDEIRGV 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 0.000 176.376 176.300 0.127 0.000 1.140 1 M CA 0.000 55.291 55.300 -0.015 0.000 0.988 1 M CB 0.000 32.477 32.600 -0.205 0.000 1.302 2 I N 2.887 123.571 120.570 0.190 0.000 2.396 2 I HA 0.478 4.336 4.170 -0.521 0.000 0.292 2 I C -0.331 175.908 176.117 0.204 0.000 0.999 2 I CA -0.928 60.487 61.300 0.192 0.000 1.310 2 I CB 1.570 39.678 38.000 0.179 0.000 1.404 2 I HN 0.338 nan 8.210 nan 0.000 0.496 3 V N 7.070 127.083 119.914 0.164 0.000 2.357 3 V HA 0.222 4.029 4.120 -0.521 0.000 0.284 3 V C -0.195 175.945 176.094 0.077 0.000 1.018 3 V CA -0.696 61.662 62.300 0.098 0.000 0.841 3 V CB 1.606 33.451 31.823 0.037 0.000 0.991 3 V HN 0.395 nan 8.190 nan 0.000 0.437 4 L N 5.889 127.155 121.223 0.071 0.000 2.325 4 L HA 0.599 4.626 4.340 -0.521 0.000 0.284 4 L C 0.721 177.632 176.870 0.069 0.000 1.089 4 L CA 0.175 55.062 54.840 0.078 0.000 0.836 4 L CB 0.695 42.802 42.059 0.079 0.000 1.184 4 L HN 0.718 nan 8.230 nan 0.000 0.444 5 A N 6.748 129.626 122.820 0.097 0.000 2.527 5 A HA 0.299 4.306 4.320 -0.521 0.000 0.313 5 A C 0.193 177.861 177.584 0.140 0.000 1.410 5 A CA -0.348 51.745 52.037 0.093 0.000 1.060 5 A CB -0.558 18.507 19.000 0.108 0.000 1.137 5 A HN 0.792 nan 8.150 nan 0.000 0.542 6 L N 3.033 124.271 121.223 0.025 0.000 2.391 6 L HA 0.115 4.143 4.340 -0.521 0.000 0.249 6 L C -0.463 176.258 176.870 -0.247 0.000 1.308 6 L CA -0.237 54.555 54.840 -0.080 0.000 1.209 6 L CB -0.072 41.948 42.059 -0.065 0.000 1.401 6 L HN 0.565 nan 8.230 nan 0.000 0.416 7 D N 2.555 122.700 120.400 -0.425 0.000 2.631 7 D HA 0.190 4.518 4.640 -0.521 0.000 0.227 7 D C 0.051 175.917 176.300 -0.723 0.000 1.146 7 D CA 0.252 53.986 54.000 -0.444 0.000 1.009 7 D CB 0.682 41.368 40.800 -0.191 0.000 1.057 7 D HN 0.178 nan 8.370 nan 0.000 0.509 8 V N -1.716 117.868 119.914 -0.550 0.000 3.074 8 V HA 0.418 4.226 4.120 -0.521 0.000 0.314 8 V C 0.326 176.248 176.094 -0.287 0.000 1.117 8 V CA -0.812 61.190 62.300 -0.496 0.000 1.014 8 V CB 1.635 33.238 31.823 -0.368 0.000 1.057 8 V HN 0.027 nan 8.190 nan 0.000 0.438 9 Y N 0.081 120.327 120.300 -0.091 0.000 2.301 9 Y HA 0.323 4.561 4.550 -0.521 0.000 0.295 9 Y C 1.173 177.049 175.900 -0.040 0.000 1.119 9 Y CA 0.261 58.331 58.100 -0.049 0.000 1.162 9 Y CB -0.194 38.249 38.460 -0.029 0.000 1.046 9 Y HN 0.682 nan 8.280 nan 0.000 0.538 10 E N 0.021 120.298 120.200 0.127 0.000 2.290 10 E HA 0.228 4.266 4.350 -0.521 0.000 0.277 10 E C 1.399 178.014 176.600 0.025 0.000 1.035 10 E CA 0.435 56.874 56.400 0.065 0.000 0.873 10 E CB 0.899 30.630 29.700 0.052 0.000 1.029 10 E HN 0.319 nan 8.360 nan 0.000 0.419 11 G N 3.212 112.026 108.800 0.022 0.000 2.418 11 G HA2 -0.268 3.379 3.960 -0.521 0.000 0.217 11 G HA3 -0.268 3.379 3.960 -0.521 0.000 0.217 11 G C 1.039 175.941 174.900 0.003 0.000 1.158 11 G CA 0.287 45.392 45.100 0.008 0.000 0.771 11 G HN 0.389 nan 8.290 nan 0.000 0.545 12 E N 0.193 120.397 120.200 0.007 0.000 2.106 12 E HA -0.072 3.965 4.350 -0.521 0.000 0.192 12 E C 2.405 179.008 176.600 0.004 0.000 0.984 12 E CA 0.410 56.813 56.400 0.005 0.000 0.806 12 E CB -0.262 29.442 29.700 0.007 0.000 0.750 12 E HN 0.463 nan 8.360 nan 0.000 0.458 13 R N 0.737 121.240 120.500 0.004 0.000 2.075 13 R HA -0.049 3.978 4.340 -0.521 0.000 0.232 13 R C 2.178 178.473 176.300 -0.008 0.000 1.126 13 R CA 1.238 57.339 56.100 0.001 0.000 0.963 13 R CB -0.126 30.173 30.300 -0.001 0.000 0.858 13 R HN 0.115 nan 8.270 nan 0.000 0.435 14 A N 1.298 124.106 122.820 -0.020 0.000 1.902 14 A HA -0.138 3.869 4.320 -0.521 0.000 0.217 14 A C 2.180 179.757 177.584 -0.012 0.000 1.181 14 A CA 1.387 53.406 52.037 -0.030 0.000 0.623 14 A CB -0.486 18.489 19.000 -0.042 0.000 0.818 14 A HN 0.355 nan 8.150 nan 0.000 0.443 15 I N -0.587 119.979 120.570 -0.007 0.000 2.252 15 I HA -0.246 3.612 4.170 -0.521 0.000 0.245 15 I C 2.562 178.680 176.117 0.002 0.000 1.102 15 I CA 1.772 63.071 61.300 -0.003 0.000 1.385 15 I CB -0.251 37.747 38.000 -0.003 0.000 1.064 15 I HN 0.402 nan 8.210 nan 0.000 0.414 16 K N 1.634 122.037 120.400 0.004 0.000 2.057 16 K HA -0.170 3.837 4.320 -0.521 0.000 0.207 16 K C 2.138 178.747 176.600 0.015 0.000 1.049 16 K CA 1.489 57.781 56.287 0.009 0.000 0.931 16 K CB -0.047 32.460 32.500 0.011 0.000 0.714 16 K HN 0.257 nan 8.250 nan 0.000 0.440 17 I N 1.005 121.587 120.570 0.020 0.000 2.252 17 I HA -0.235 3.623 4.170 -0.521 0.000 0.245 17 I C 2.519 178.656 176.117 0.034 0.000 1.102 17 I CA 1.108 62.429 61.300 0.035 0.000 1.385 17 I CB -0.350 37.679 38.000 0.047 0.000 1.064 17 I HN 0.258 nan 8.210 nan 0.000 0.414 18 A N 0.895 123.729 122.820 0.022 0.000 1.902 18 A HA -0.229 3.779 4.320 -0.521 0.000 0.217 18 A C 2.293 179.884 177.584 0.011 0.000 1.181 18 A CA 1.677 53.725 52.037 0.019 0.000 0.623 18 A CB -0.430 18.575 19.000 0.008 0.000 0.818 18 A HN 0.328 nan 8.150 nan 0.000 0.443 19 K N 0.282 120.685 120.400 0.005 0.000 2.097 19 K HA -0.105 3.903 4.320 -0.521 0.000 0.205 19 K C 2.332 178.928 176.600 -0.007 0.000 1.050 19 K CA 1.504 57.787 56.287 -0.006 0.000 0.938 19 K CB -0.209 32.288 32.500 -0.006 0.000 0.718 19 K HN 0.644 nan 8.250 nan 0.000 0.442 20 S N 0.656 116.361 115.700 0.010 0.000 2.447 20 S HA -0.079 4.078 4.470 -0.521 0.000 0.233 20 S C 1.846 176.469 174.600 0.038 0.000 1.006 20 S CA 1.027 59.239 58.200 0.020 0.000 0.957 20 S CB -0.247 62.972 63.200 0.032 0.000 0.773 20 S HN 0.198 nan 8.310 nan 0.000 0.507 21 V N -2.575 117.364 119.914 0.042 0.000 3.528 21 V HA 0.422 4.230 4.120 -0.521 0.000 0.294 21 V C 1.934 178.035 176.094 0.012 0.000 1.404 21 V CA 0.072 62.422 62.300 0.083 0.000 1.065 21 V CB -0.057 31.830 31.823 0.107 0.000 0.904 21 V HN 0.239 nan 8.190 nan 0.000 0.435 22 K N 1.709 122.086 120.400 -0.037 0.000 2.089 22 K HA -0.283 3.724 4.320 -0.521 0.000 0.210 22 K C 1.505 178.016 176.600 -0.149 0.000 1.048 22 K CA 2.520 58.770 56.287 -0.062 0.000 0.926 22 K CB -0.576 31.890 32.500 -0.057 0.000 0.714 22 K HN 0.585 nan 8.250 nan 0.000 0.448 23 D N -0.568 119.637 120.400 -0.325 0.000 2.263 23 D HA -0.162 4.165 4.640 -0.521 0.000 0.208 23 D C 0.982 176.834 176.300 -0.747 0.000 0.971 23 D CA 1.014 54.667 54.000 -0.578 0.000 0.867 23 D CB -0.094 40.171 40.800 -0.891 0.000 0.929 23 D HN 0.354 nan 8.370 nan 0.000 0.492 24 Y N -0.107 120.065 120.300 -0.213 0.000 2.507 24 Y HA 0.293 4.529 4.550 -0.523 0.000 0.254 24 Y C 0.933 176.848 175.900 0.026 0.000 1.171 24 Y CA -0.620 57.297 58.100 -0.305 0.000 1.238 24 Y CB -0.017 38.233 38.460 -0.350 0.000 1.148 24 Y HN -0.065 nan 8.280 nan 0.000 0.525 25 I N -4.605 116.045 120.570 0.133 0.000 3.002 25 I HA 0.607 4.464 4.170 -0.521 0.000 0.310 25 I C 0.396 176.603 176.117 0.149 0.000 1.087 25 I CA -0.753 60.645 61.300 0.164 0.000 1.017 25 I CB 2.331 40.404 38.000 0.121 0.000 1.226 25 I HN -0.323 nan 8.210 nan 0.000 0.443 26 S N 2.408 118.215 115.700 0.178 0.000 2.502 26 S HA 0.441 4.598 4.470 -0.521 0.000 0.228 26 S C 0.361 175.046 174.600 0.141 0.000 1.061 26 S CA 0.238 58.552 58.200 0.190 0.000 0.935 26 S CB 0.150 63.534 63.200 0.308 0.000 0.809 26 S HN 0.583 nan 8.310 nan 0.000 0.510 27 M N 0.417 120.081 119.600 0.106 0.000 2.622 27 M HA 0.510 4.678 4.480 -0.521 0.000 0.276 27 M C -1.815 174.503 176.300 0.030 0.000 1.265 27 M CA -0.410 54.915 55.300 0.042 0.000 0.850 27 M CB 2.372 34.948 32.600 -0.040 0.000 1.720 27 M HN -0.051 nan 8.290 nan 0.000 0.465 28 I N 1.341 121.919 120.570 0.012 0.000 2.433 28 I HA 0.412 4.269 4.170 -0.521 0.000 0.292 28 I C -0.571 175.534 176.117 -0.019 0.000 1.001 28 I CA -0.619 60.684 61.300 0.006 0.000 1.119 28 I CB 1.980 39.982 38.000 0.003 0.000 1.289 28 I HN 0.529 nan 8.210 nan 0.000 0.438 29 K N 5.999 126.385 120.400 -0.024 0.000 2.265 29 K HA 0.614 4.621 4.320 -0.521 0.000 0.267 29 K C -1.403 175.156 176.600 -0.067 0.000 0.994 29 K CA -0.490 55.766 56.287 -0.052 0.000 0.860 29 K CB 1.457 33.928 32.500 -0.048 0.000 1.099 29 K HN 0.393 nan 8.250 nan 0.000 0.448 30 V N 4.436 124.288 119.914 -0.104 0.000 2.483 30 V HA 0.322 4.130 4.120 -0.521 0.000 0.295 30 V C 0.036 176.013 176.094 -0.196 0.000 1.035 30 V CA -0.907 61.316 62.300 -0.128 0.000 0.896 30 V CB 1.432 33.178 31.823 -0.127 0.000 0.986 30 V HN 0.822 nan 8.190 nan 0.000 0.447 31 N N 1.976 120.571 118.700 -0.175 0.000 2.890 31 N HA 0.350 4.777 4.740 -0.521 0.000 0.317 31 N C 0.544 175.956 175.510 -0.163 0.000 1.355 31 N CA -0.746 52.166 53.050 -0.230 0.000 0.803 31 N CB 1.541 39.967 38.487 -0.102 0.000 1.465 31 N HN 0.589 nan 8.380 nan 0.000 0.591 32 W N 0.493 121.784 121.300 -0.015 0.000 2.350 32 W HA 0.004 4.355 4.660 -0.515 0.000 0.289 32 W C -0.872 175.666 176.519 0.032 0.000 1.215 32 W CA 0.456 57.802 57.345 0.002 0.000 1.236 32 W CB -1.097 28.366 29.460 0.005 0.000 1.130 32 W HN 0.589 nan 8.180 nan 0.000 0.541 33 P HA -0.222 nan 4.420 nan 0.000 0.215 33 P C 1.747 179.182 177.300 0.225 0.000 1.157 33 P CA 1.355 64.598 63.100 0.238 0.000 0.868 33 P CB -0.202 31.520 31.700 0.036 0.000 0.788 34 L N -1.188 120.085 121.223 0.084 0.000 2.156 34 L HA -0.021 4.006 4.340 -0.521 0.000 0.208 34 L C 2.109 179.022 176.870 0.072 0.000 1.095 34 L CA 1.512 56.384 54.840 0.054 0.000 0.770 34 L CB -1.005 41.037 42.059 -0.029 0.000 0.914 34 L HN -0.129 nan 8.230 nan 0.000 0.439 35 I N -1.238 119.381 120.570 0.081 0.000 2.315 35 I HA -0.299 3.559 4.170 -0.521 0.000 0.248 35 I C 2.274 178.470 176.117 0.132 0.000 1.117 35 I CA 1.115 62.471 61.300 0.094 0.000 1.404 35 I CB -0.187 37.881 38.000 0.114 0.000 1.071 35 I HN 0.244 nan 8.210 nan 0.000 0.419 36 L N 0.105 121.432 121.223 0.173 0.000 2.056 36 L HA -0.116 3.912 4.340 -0.521 0.000 0.207 36 L C 2.575 179.482 176.870 0.061 0.000 1.078 36 L CA 1.621 56.531 54.840 0.116 0.000 0.749 36 L CB -0.901 41.228 42.059 0.117 0.000 0.901 36 L HN 0.298 nan 8.230 nan 0.000 0.433 37 G N -1.889 106.968 108.800 0.094 0.000 2.448 37 G HA2 -0.138 3.510 3.960 -0.521 0.000 0.218 37 G HA3 -0.138 3.510 3.960 -0.521 0.000 0.218 37 G C 1.475 176.401 174.900 0.043 0.000 1.135 37 G CA 0.814 45.948 45.100 0.056 0.000 0.784 37 G HN 0.363 nan 8.290 nan 0.000 0.543 38 S N -0.813 114.917 115.700 0.050 0.000 2.666 38 S HA 0.502 4.659 4.470 -0.521 0.000 0.239 38 S C 0.702 175.317 174.600 0.024 0.000 1.031 38 S CA 0.355 58.573 58.200 0.030 0.000 1.015 38 S CB 1.155 64.370 63.200 0.025 0.000 0.981 38 S HN 1.224 nan 8.310 nan 0.000 0.547 39 G N 0.818 109.638 108.800 0.034 0.000 2.692 39 G HA2 -0.157 3.490 3.960 -0.521 0.000 0.686 39 G HA3 -0.157 3.490 3.960 -0.521 0.000 0.686 39 G C 0.259 175.176 174.900 0.029 0.000 1.243 39 G CA -0.357 44.762 45.100 0.031 0.000 0.782 39 G HN 0.334 nan 8.290 nan 0.000 0.625 40 V N 0.862 120.795 119.914 0.032 0.000 2.913 40 V HA -0.032 3.775 4.120 -0.521 0.000 0.260 40 V C 2.339 178.431 176.094 -0.003 0.000 1.098 40 V CA 2.731 65.040 62.300 0.015 0.000 1.121 40 V CB -0.494 31.343 31.823 0.024 0.000 0.714 40 V HN 0.872 nan 8.190 nan 0.000 0.487 41 D N -0.375 120.027 120.400 0.003 0.000 2.378 41 D HA -0.177 4.150 4.640 -0.521 0.000 0.227 41 D C 1.944 178.240 176.300 -0.007 0.000 1.012 41 D CA 0.856 54.854 54.000 -0.002 0.000 0.905 41 D CB -0.188 40.613 40.800 0.001 0.000 0.895 41 D HN 0.590 nan 8.370 nan 0.000 0.532 42 I N 0.402 120.967 120.570 -0.008 0.000 2.830 42 I HA -0.169 3.688 4.170 -0.521 0.000 0.263 42 I C 2.152 178.257 176.117 -0.021 0.000 1.230 42 I CA 0.406 61.699 61.300 -0.011 0.000 1.480 42 I CB 0.038 38.033 38.000 -0.009 0.000 1.095 42 I HN -0.107 nan 8.210 nan 0.000 0.455 43 I N 0.556 121.108 120.570 -0.029 0.000 2.142 43 I HA -0.311 3.546 4.170 -0.521 0.000 0.240 43 I C 2.691 178.793 176.117 -0.025 0.000 1.078 43 I CA 1.400 62.677 61.300 -0.038 0.000 1.343 43 I CB -0.411 37.557 38.000 -0.053 0.000 1.046 43 I HN 0.204 nan 8.210 nan 0.000 0.405 44 R N 1.005 121.493 120.500 -0.019 0.000 2.083 44 R HA -0.179 3.849 4.340 -0.521 0.000 0.237 44 R C 2.481 178.774 176.300 -0.012 0.000 1.137 44 R CA 1.562 57.654 56.100 -0.013 0.000 0.951 44 R CB -0.112 30.182 30.300 -0.010 0.000 0.851 44 R HN 0.217 nan 8.270 nan 0.000 0.434 45 R N 0.073 120.566 120.500 -0.011 0.000 2.081 45 R HA -0.113 3.914 4.340 -0.521 0.000 0.235 45 R C 2.392 178.687 176.300 -0.010 0.000 1.131 45 R CA 1.674 57.769 56.100 -0.009 0.000 0.960 45 R CB -0.417 29.879 30.300 -0.007 0.000 0.856 45 R HN 0.250 nan 8.270 nan 0.000 0.436 46 L N 0.744 121.959 121.223 -0.012 0.000 2.083 46 L HA -0.202 3.825 4.340 -0.521 0.000 0.209 46 L C 2.630 179.494 176.870 -0.009 0.000 1.083 46 L CA 1.387 56.219 54.840 -0.012 0.000 0.752 46 L CB -0.340 41.710 42.059 -0.016 0.000 0.899 46 L HN 0.183 nan 8.230 nan 0.000 0.433 47 K N 0.372 120.766 120.400 -0.011 0.000 2.057 47 K HA -0.217 3.791 4.320 -0.521 0.000 0.206 47 K C 1.950 178.545 176.600 -0.008 0.000 1.050 47 K CA 1.528 57.810 56.287 -0.009 0.000 0.935 47 K CB 0.068 32.562 32.500 -0.011 0.000 0.715 47 K HN 0.216 nan 8.250 nan 0.000 0.439 48 E N 0.251 120.446 120.200 -0.009 0.000 2.153 48 E HA -0.143 3.894 4.350 -0.521 0.000 0.194 48 E C 1.696 178.292 176.600 -0.008 0.000 0.988 48 E CA 1.110 57.505 56.400 -0.008 0.000 0.811 48 E CB 0.233 29.928 29.700 -0.007 0.000 0.746 48 E HN 0.288 nan 8.360 nan 0.000 0.466 49 E N -0.854 119.342 120.200 -0.008 0.000 2.371 49 E HA -0.048 3.990 4.350 -0.521 0.000 0.194 49 E C 1.755 178.349 176.600 -0.010 0.000 1.012 49 E CA 1.408 57.803 56.400 -0.008 0.000 0.860 49 E CB 0.533 30.229 29.700 -0.007 0.000 0.811 49 E HN 0.389 nan 8.360 nan 0.000 0.502 50 T N -4.515 110.034 114.554 -0.009 0.000 2.964 50 T HA 0.288 4.325 4.350 -0.521 0.000 0.250 50 T C 1.565 176.261 174.700 -0.007 0.000 0.982 50 T CA 0.658 62.752 62.100 -0.010 0.000 0.959 50 T CB 0.729 69.594 68.868 -0.005 0.000 1.141 50 T HN 0.141 nan 8.240 nan 0.000 0.494 51 G N 1.646 110.443 108.800 -0.004 0.000 2.155 51 G HA2 -0.210 3.438 3.960 -0.521 0.000 0.257 51 G HA3 -0.210 3.438 3.960 -0.521 0.000 0.257 51 G C 0.219 175.124 174.900 0.008 0.000 0.983 51 G CA 0.591 45.691 45.100 -0.001 0.000 0.676 51 G HN 1.603 nan 8.290 nan 0.000 0.528 52 V N -3.369 116.553 119.914 0.012 0.000 3.096 52 V HA 0.840 4.647 4.120 -0.521 0.000 0.319 52 V C 0.462 176.573 176.094 0.028 0.000 1.082 52 V CA -1.327 60.989 62.300 0.027 0.000 1.022 52 V CB 1.651 33.495 31.823 0.035 0.000 1.103 52 V HN 0.290 nan 8.190 nan 0.000 0.455 53 E N 1.515 121.744 120.200 0.047 0.000 2.373 53 E HA 0.371 4.409 4.350 -0.521 0.000 0.263 53 E C -0.962 175.670 176.600 0.053 0.000 1.073 53 E CA -0.487 55.947 56.400 0.057 0.000 0.894 53 E CB 1.160 30.934 29.700 0.124 0.000 1.008 53 E HN 0.486 nan 8.360 nan 0.000 0.420 54 I N 3.133 123.732 120.570 0.047 0.000 2.378 54 I HA 0.328 4.185 4.170 -0.521 0.000 0.291 54 I C 0.055 176.211 176.117 0.064 0.000 0.992 54 I CA -0.524 60.792 61.300 0.025 0.000 1.154 54 I CB 0.914 38.905 38.000 -0.015 0.000 1.315 54 I HN 0.396 nan 8.210 nan 0.000 0.448 55 I N 4.832 125.419 120.570 0.028 0.000 2.336 55 I HA 0.429 4.286 4.170 -0.521 0.000 0.292 55 I C 0.509 176.578 176.117 -0.081 0.000 0.991 55 I CA -0.608 60.706 61.300 0.023 0.000 1.227 55 I CB 1.807 39.773 38.000 -0.056 0.000 1.366 55 I HN 0.649 nan 8.210 nan 0.000 0.466 56 A N 4.781 127.519 122.820 -0.137 0.000 2.366 56 A HA 0.215 4.222 4.320 -0.521 0.000 0.322 56 A C -0.257 177.159 177.584 -0.280 0.000 1.397 56 A CA -0.408 51.473 52.037 -0.260 0.000 0.984 56 A CB -0.035 18.751 19.000 -0.358 0.000 1.149 56 A HN 0.664 nan 8.150 nan 0.000 0.540 57 D N 3.401 123.639 120.400 -0.271 0.000 2.483 57 D HA 0.258 4.585 4.640 -0.521 0.000 0.220 57 D C 0.570 176.647 176.300 -0.372 0.000 1.173 57 D CA 0.029 53.884 54.000 -0.241 0.000 0.964 57 D CB 0.173 40.878 40.800 -0.159 0.000 1.046 57 D HN 0.511 nan 8.370 nan 0.000 0.517 58 L N 2.309 123.303 121.223 -0.381 0.000 2.616 58 L HA 0.117 4.144 4.340 -0.521 0.000 0.229 58 L C 0.899 177.810 176.870 0.068 0.000 1.110 58 L CA -0.330 54.250 54.840 -0.432 0.000 0.884 58 L CB -0.051 41.728 42.059 -0.467 0.000 1.115 58 L HN 0.112 nan 8.230 nan 0.000 0.481 59 K N 1.589 121.976 120.400 -0.022 0.000 3.156 59 K HA -0.169 3.839 4.320 -0.521 0.000 0.266 59 K C -0.129 176.582 176.600 0.185 0.000 0.966 59 K CA 0.638 56.923 56.287 -0.002 0.000 0.719 59 K CB -2.048 30.516 32.500 0.106 0.000 1.333 59 K HN 0.372 nan 8.250 nan 0.000 0.468 60 L N 0.139 121.439 121.223 0.128 0.000 2.559 60 L HA 0.026 4.053 4.340 -0.521 0.000 0.274 60 L C 1.113 178.094 176.870 0.186 0.000 1.205 60 L CA 0.630 55.571 54.840 0.168 0.000 0.907 60 L CB 0.301 42.424 42.059 0.107 0.000 1.153 60 L HN 0.416 nan 8.230 nan 0.000 0.490 61 A N 2.802 125.720 122.820 0.165 0.000 3.106 61 A HA 0.280 4.287 4.320 -0.521 0.000 0.227 61 A C -0.456 177.167 177.584 0.065 0.000 0.920 61 A CA -0.518 51.594 52.037 0.124 0.000 1.088 61 A CB 0.069 19.134 19.000 0.109 0.000 1.233 61 A HN 0.683 nan 8.150 nan 0.000 0.503 62 D N 0.108 120.548 120.400 0.066 0.000 2.621 62 D HA 0.520 4.847 4.640 -0.521 0.000 0.255 62 D C 0.435 176.761 176.300 0.043 0.000 1.122 62 D CA -0.357 53.667 54.000 0.042 0.000 1.096 62 D CB 1.625 42.448 40.800 0.037 0.000 1.282 62 D HN 0.463 nan 8.370 nan 0.000 0.619 63 I N -1.801 118.788 120.570 0.032 0.000 2.938 63 I HA 0.193 4.050 4.170 -0.521 0.000 0.285 63 I C -1.793 174.347 176.117 0.038 0.000 1.182 63 I CA -1.350 59.969 61.300 0.032 0.000 1.388 63 I CB 0.283 38.297 38.000 0.023 0.000 1.390 63 I HN 0.114 nan 8.210 nan 0.000 0.600 64 P HA -0.210 nan 4.420 nan 0.000 0.215 64 P C 1.233 178.557 177.300 0.041 0.000 1.163 64 P CA 2.042 65.167 63.100 0.042 0.000 0.894 64 P CB -0.042 31.680 31.700 0.037 0.000 0.791 65 N N -1.842 116.878 118.700 0.033 0.000 2.166 65 N HA -0.122 4.305 4.740 -0.521 0.000 0.186 65 N C 1.471 177.002 175.510 0.035 0.000 1.019 65 N CA 1.766 54.835 53.050 0.032 0.000 0.856 65 N CB -0.614 37.887 38.487 0.024 0.000 0.993 65 N HN 0.023 nan 8.380 nan 0.000 0.426 66 T N -0.143 114.431 114.554 0.033 0.000 2.812 66 T HA -0.008 4.029 4.350 -0.521 0.000 0.264 66 T C 1.513 176.243 174.700 0.050 0.000 1.042 66 T CA 0.834 62.955 62.100 0.034 0.000 1.140 66 T CB -0.341 68.542 68.868 0.024 0.000 0.870 66 T HN 0.258 nan 8.240 nan 0.000 0.445 67 N N 1.064 119.798 118.700 0.057 0.000 2.104 67 N HA -0.071 4.356 4.740 -0.521 0.000 0.190 67 N C 1.864 177.417 175.510 0.073 0.000 1.024 67 N CA 0.988 54.080 53.050 0.071 0.000 0.853 67 N CB -0.268 38.262 38.487 0.072 0.000 1.008 67 N HN 0.349 nan 8.380 nan 0.000 0.424 68 R N 0.566 121.106 120.500 0.068 0.000 2.073 68 R HA -0.008 4.020 4.340 -0.521 0.000 0.234 68 R C 2.069 178.412 176.300 0.072 0.000 1.134 68 R CA 0.939 57.083 56.100 0.075 0.000 0.952 68 R CB -0.301 30.035 30.300 0.059 0.000 0.850 68 R HN 0.193 nan 8.270 nan 0.000 0.433 69 L N 0.395 121.652 121.223 0.058 0.000 2.046 69 L HA -0.203 3.825 4.340 -0.521 0.000 0.208 69 L C 2.442 179.348 176.870 0.060 0.000 1.077 69 L CA 1.333 56.204 54.840 0.053 0.000 0.747 69 L CB -0.344 41.740 42.059 0.041 0.000 0.896 69 L HN 0.289 nan 8.230 nan 0.000 0.432 70 I N -0.375 120.236 120.570 0.068 0.000 2.202 70 I HA -0.246 3.611 4.170 -0.521 0.000 0.242 70 I C 2.815 178.945 176.117 0.021 0.000 1.091 70 I CA 1.107 62.455 61.300 0.080 0.000 1.368 70 I CB -0.470 37.612 38.000 0.136 0.000 1.058 70 I HN 0.171 nan 8.210 nan 0.000 0.410 71 A N 0.685 123.516 122.820 0.019 0.000 1.883 71 A HA -0.245 3.762 4.320 -0.521 0.000 0.217 71 A C 2.470 180.113 177.584 0.099 0.000 1.186 71 A CA 1.602 53.621 52.037 -0.031 0.000 0.624 71 A CB -0.686 18.399 19.000 0.141 0.000 0.822 71 A HN 0.274 nan 8.150 nan 0.000 0.444 72 R N -0.490 120.099 120.500 0.148 0.000 2.103 72 R HA -0.215 3.812 4.340 -0.521 0.000 0.242 72 R C 2.274 178.636 176.300 0.102 0.000 1.142 72 R CA 2.109 58.298 56.100 0.150 0.000 0.960 72 R CB -0.205 30.151 30.300 0.094 0.000 0.858 72 R HN 0.463 nan 8.270 nan 0.000 0.439 73 K N 0.013 120.447 120.400 0.057 0.000 2.025 73 K HA -0.072 3.935 4.320 -0.521 0.000 0.207 73 K C 1.854 178.458 176.600 0.007 0.000 1.049 73 K CA 1.436 57.745 56.287 0.036 0.000 0.933 73 K CB -0.299 32.224 32.500 0.039 0.000 0.714 73 K HN 0.009 nan 8.250 nan 0.000 0.438 74 V N 0.465 120.343 119.914 -0.059 0.000 2.379 74 V HA -0.142 3.666 4.120 -0.521 0.000 0.245 74 V C 2.003 178.020 176.094 -0.128 0.000 1.044 74 V CA 1.525 63.735 62.300 -0.150 0.000 1.036 74 V CB -0.590 31.058 31.823 -0.292 0.000 0.664 74 V HN 0.164 nan 8.190 nan 0.000 0.453 75 F N 1.583 121.504 119.950 -0.049 0.000 2.146 75 F HA 0.005 4.211 4.527 -0.535 0.000 0.298 75 F C 2.430 178.197 175.800 -0.056 0.000 1.096 75 F CA 1.332 59.292 58.000 -0.066 0.000 1.275 75 F CB -1.343 37.619 39.000 -0.064 0.000 1.008 75 F HN 0.206 nan 8.300 nan 0.000 0.480 76 G N -0.902 107.990 108.800 0.153 0.000 2.498 76 G HA2 -0.063 3.585 3.960 -0.521 0.000 0.219 76 G HA3 -0.063 3.585 3.960 -0.521 0.000 0.219 76 G C 1.626 176.549 174.900 0.039 0.000 1.119 76 G CA 0.662 45.807 45.100 0.075 0.000 0.766 76 G HN 0.430 nan 8.290 nan 0.000 0.552 77 A N -0.631 122.204 122.820 0.025 0.000 2.275 77 A HA 0.517 4.524 4.320 -0.521 0.000 0.212 77 A C 1.809 179.392 177.584 -0.003 0.000 1.201 77 A CA 1.145 53.184 52.037 0.003 0.000 0.843 77 A CB -0.229 18.763 19.000 -0.013 0.000 0.873 77 A HN 1.449 nan 8.150 nan 0.000 0.492 78 G N -2.079 106.728 108.800 0.013 0.000 2.184 78 G HA2 0.155 3.802 3.960 -0.521 0.000 0.206 78 G HA3 0.155 3.802 3.960 -0.521 0.000 0.206 78 G C 0.397 175.298 174.900 0.001 0.000 0.995 78 G CA 0.010 45.112 45.100 0.003 0.000 0.651 78 G HN 1.492 nan 8.290 nan 0.000 0.511 79 A N 0.307 123.130 122.820 0.006 0.000 2.477 79 A HA 0.551 4.558 4.320 -0.521 0.000 0.246 79 A C 1.068 178.693 177.584 0.069 0.000 1.078 79 A CA 0.818 52.845 52.037 -0.017 0.000 0.770 79 A CB 0.315 19.219 19.000 -0.161 0.000 1.011 79 A HN 0.206 nan 8.150 nan 0.000 0.494 80 D N -0.163 120.212 120.400 -0.043 0.000 2.327 80 D HA 0.124 4.451 4.640 -0.521 0.000 0.205 80 D C -0.713 175.213 176.300 -0.624 0.000 0.989 80 D CA 1.476 55.284 54.000 -0.321 0.000 0.873 80 D CB 0.206 40.762 40.800 -0.407 0.000 0.955 80 D HN 0.625 nan 8.370 nan 0.000 0.515 81 Y N -0.699 119.639 120.300 0.063 0.000 2.571 81 Y HA 0.424 4.660 4.550 -0.524 0.000 0.341 81 Y C -0.437 175.439 175.900 -0.041 0.000 1.076 81 Y CA -1.056 57.086 58.100 0.069 0.000 1.029 81 Y CB 2.000 40.398 38.460 -0.103 0.000 1.308 81 Y HN -0.432 nan 8.280 nan 0.000 0.461 82 V N 3.810 123.795 119.914 0.117 0.000 2.588 82 V HA 0.449 4.256 4.120 -0.521 0.000 0.304 82 V C -0.405 175.679 176.094 -0.017 0.000 1.042 82 V CA -0.852 61.370 62.300 -0.130 0.000 0.877 82 V CB 1.994 33.576 31.823 -0.402 0.000 0.996 82 V HN 0.600 nan 8.190 nan 0.000 0.425 83 I N 5.538 126.060 120.570 -0.079 0.000 2.371 83 I HA 0.491 4.349 4.170 -0.521 0.000 0.290 83 I C -0.113 175.960 176.117 -0.073 0.000 1.028 83 I CA -0.348 60.914 61.300 -0.063 0.000 1.345 83 I CB 1.549 39.489 38.000 -0.100 0.000 1.407 83 I HN 0.534 nan 8.210 nan 0.000 0.501 84 V N 3.429 123.316 119.914 -0.045 0.000 2.914 84 V HA 0.526 4.333 4.120 -0.521 0.000 0.314 84 V C -0.343 175.722 176.094 -0.048 0.000 1.084 84 V CA -0.782 61.508 62.300 -0.018 0.000 0.963 84 V CB 1.871 33.717 31.823 0.038 0.000 1.025 84 V HN 0.544 nan 8.190 nan 0.000 0.432 85 H N 1.932 121.010 119.070 0.014 0.000 2.511 85 H HA 0.392 4.638 4.556 -0.516 0.000 0.346 85 H C 0.918 176.196 175.328 -0.082 0.000 1.128 85 H CA 0.550 56.591 56.048 -0.012 0.000 1.342 85 H CB 2.171 31.955 29.762 0.037 0.000 1.470 85 H HN 0.919 nan 8.280 nan 0.000 0.546 86 T N 3.248 117.742 114.554 -0.100 0.000 3.014 86 T HA -0.098 3.939 4.350 -0.521 0.000 0.263 86 T C 1.853 176.348 174.700 -0.341 0.000 1.078 86 T CA 0.176 62.071 62.100 -0.341 0.000 1.135 86 T CB -0.102 68.312 68.868 -0.756 0.000 0.895 86 T HN 0.375 nan 8.240 nan 0.000 0.480 87 F N 2.023 121.715 119.950 -0.429 0.000 2.154 87 F HA -0.132 4.081 4.527 -0.524 0.000 0.301 87 F C 2.055 177.842 175.800 -0.021 0.000 1.087 87 F CA 0.789 58.711 58.000 -0.130 0.000 1.274 87 F CB -0.378 38.584 39.000 -0.062 0.000 1.009 87 F HN -0.042 nan 8.300 nan 0.000 0.485 88 V N -0.502 119.546 119.914 0.223 0.000 3.510 88 V HA 0.225 4.032 4.120 -0.521 0.000 0.270 88 V C 0.844 177.002 176.094 0.106 0.000 1.201 88 V CA 0.747 63.142 62.300 0.158 0.000 1.166 88 V CB -1.129 30.756 31.823 0.104 0.000 0.825 88 V HN 0.554 nan 8.190 nan 0.000 0.484 89 G N -0.030 108.817 108.800 0.078 0.000 2.539 89 G HA2 -0.117 3.530 3.960 -0.521 0.000 0.686 89 G HA3 -0.117 3.530 3.960 -0.521 0.000 0.686 89 G C 0.179 175.105 174.900 0.043 0.000 1.258 89 G CA 0.008 45.142 45.100 0.058 0.000 0.846 89 G HN 0.097 nan 8.290 nan 0.000 0.647 90 R N 0.259 120.783 120.500 0.041 0.000 2.081 90 R HA -0.135 3.893 4.340 -0.521 0.000 0.235 90 R C 2.498 178.822 176.300 0.040 0.000 1.131 90 R CA 2.594 58.717 56.100 0.038 0.000 0.960 90 R CB -0.344 29.979 30.300 0.038 0.000 0.856 90 R HN 0.715 nan 8.270 nan 0.000 0.436 91 D N -0.308 120.117 120.400 0.040 0.000 2.123 91 D HA -0.126 4.201 4.640 -0.521 0.000 0.196 91 D C 1.608 177.935 176.300 0.045 0.000 0.992 91 D CA 1.596 55.620 54.000 0.039 0.000 0.833 91 D CB -0.551 40.270 40.800 0.036 0.000 0.954 91 D HN 0.096 nan 8.370 nan 0.000 0.455 92 S N -0.414 115.316 115.700 0.049 0.000 2.423 92 S HA -0.044 4.114 4.470 -0.521 0.000 0.231 92 S C 2.177 176.814 174.600 0.062 0.000 1.014 92 S CA 0.618 58.851 58.200 0.056 0.000 0.965 92 S CB -0.127 63.110 63.200 0.061 0.000 0.785 92 S HN 0.198 nan 8.310 nan 0.000 0.495 93 V N 1.967 121.915 119.914 0.056 0.000 2.379 93 V HA -0.098 3.709 4.120 -0.521 0.000 0.245 93 V C 2.296 178.429 176.094 0.066 0.000 1.044 93 V CA 1.238 63.574 62.300 0.059 0.000 1.036 93 V CB -0.468 31.381 31.823 0.045 0.000 0.664 93 V HN 0.455 nan 8.190 nan 0.000 0.453 94 M N 0.029 119.662 119.600 0.055 0.000 2.229 94 M HA -0.052 4.115 4.480 -0.521 0.000 0.264 94 M C 2.403 178.737 176.300 0.057 0.000 1.063 94 M CA 1.868 57.199 55.300 0.052 0.000 1.114 94 M CB -1.550 31.074 32.600 0.041 0.000 1.387 94 M HN 0.389 nan 8.290 nan 0.000 0.420 95 A N -0.011 122.845 122.820 0.060 0.000 1.978 95 A HA -0.074 3.933 4.320 -0.521 0.000 0.220 95 A C 2.440 180.078 177.584 0.090 0.000 1.170 95 A CA 1.784 53.859 52.037 0.064 0.000 0.636 95 A CB -0.771 18.266 19.000 0.061 0.000 0.810 95 A HN 0.323 nan 8.150 nan 0.000 0.448 96 V N -0.415 119.565 119.914 0.111 0.000 2.446 96 V HA -0.129 3.679 4.120 -0.521 0.000 0.244 96 V C 2.391 178.603 176.094 0.196 0.000 1.039 96 V CA 1.902 64.309 62.300 0.180 0.000 1.045 96 V CB -0.558 31.364 31.823 0.164 0.000 0.681 96 V HN 0.626 nan 8.190 nan 0.000 0.459 97 K N 0.470 120.944 120.400 0.124 0.000 2.152 97 K HA -0.217 3.790 4.320 -0.521 0.000 0.206 97 K C 1.932 178.538 176.600 0.010 0.000 1.048 97 K CA 1.658 57.990 56.287 0.076 0.000 0.933 97 K CB -0.070 32.470 32.500 0.066 0.000 0.721 97 K HN 0.588 nan 8.250 nan 0.000 0.447 98 E N 0.061 120.273 120.200 0.019 0.000 2.409 98 E HA -0.134 3.903 4.350 -0.521 0.000 0.198 98 E C 1.528 178.094 176.600 -0.057 0.000 1.024 98 E CA 0.604 56.996 56.400 -0.013 0.000 0.861 98 E CB 0.134 29.839 29.700 0.008 0.000 0.788 98 E HN 0.336 nan 8.360 nan 0.000 0.521 99 L N -0.793 120.391 121.223 -0.065 0.000 2.609 99 L HA 0.274 4.302 4.340 -0.521 0.000 0.230 99 L C 0.946 177.423 176.870 -0.655 0.000 1.087 99 L CA -0.006 54.733 54.840 -0.168 0.000 0.874 99 L CB 0.871 42.970 42.059 0.068 0.000 1.114 99 L HN 0.065 nan 8.230 nan 0.000 0.488 100 G N -0.898 107.444 108.800 -0.764 0.000 2.349 100 G HA2 0.196 3.844 3.960 -0.521 0.000 0.294 100 G HA3 0.196 3.844 3.960 -0.521 0.000 0.294 100 G C -1.552 173.069 174.900 -0.465 0.000 1.380 100 G CA -0.758 43.589 45.100 -1.254 0.000 0.811 100 G HN -0.124 nan 8.290 nan 0.000 0.519 101 E N -0.438 119.578 120.200 -0.306 0.000 2.383 101 E HA 0.440 4.478 4.350 -0.521 0.000 0.264 101 E C -0.017 176.750 176.600 0.278 0.000 1.050 101 E CA 0.091 56.499 56.400 0.014 0.000 0.896 101 E CB 1.455 31.109 29.700 -0.077 0.000 0.982 101 E HN 0.542 nan 8.360 nan 0.000 0.424 102 I N -1.256 119.494 120.570 0.300 0.000 3.002 102 I HA 0.601 4.458 4.170 -0.521 0.000 0.310 102 I C -0.719 175.569 176.117 0.285 0.000 1.087 102 I CA -1.159 60.313 61.300 0.286 0.000 1.017 102 I CB 1.625 39.746 38.000 0.201 0.000 1.226 102 I HN 0.326 nan 8.210 nan 0.000 0.443 103 I N 3.104 123.789 120.570 0.191 0.000 2.498 103 I HA 0.450 4.307 4.170 -0.521 0.000 0.290 103 I C -0.703 175.449 176.117 0.057 0.000 1.032 103 I CA -0.514 60.865 61.300 0.132 0.000 1.073 103 I CB 2.154 40.210 38.000 0.094 0.000 1.251 103 I HN 0.501 nan 8.210 nan 0.000 0.426 104 M N 5.543 125.166 119.600 0.038 0.000 2.336 104 M HA 0.426 4.593 4.480 -0.521 0.000 0.342 104 M C -0.756 175.538 176.300 -0.010 0.000 1.128 104 M CA -0.917 54.385 55.300 0.004 0.000 1.016 104 M CB 2.094 34.700 32.600 0.010 0.000 1.665 104 M HN 0.181 nan 8.290 nan 0.000 0.445 105 V N 4.316 124.201 119.914 -0.047 0.000 2.427 105 V HA 0.082 3.889 4.120 -0.521 0.000 0.268 105 V C 0.798 176.923 176.094 0.051 0.000 1.046 105 V CA -0.145 62.148 62.300 -0.011 0.000 0.970 105 V CB 0.757 32.520 31.823 -0.099 0.000 1.001 105 V HN 0.869 nan 8.190 nan 0.000 0.476 106 V N 1.424 121.419 119.914 0.135 0.000 3.635 106 V HA 0.496 4.303 4.120 -0.521 0.000 0.266 106 V C 0.357 176.669 176.094 0.363 0.000 1.316 106 V CA 0.386 62.848 62.300 0.270 0.000 1.060 106 V CB 0.204 32.169 31.823 0.237 0.000 0.820 106 V HN 0.814 nan 8.190 nan 0.000 0.447 107 E N -0.113 120.239 120.200 0.253 0.000 2.375 107 E HA 0.640 4.678 4.350 -0.521 0.000 0.280 107 E C -1.589 175.125 176.600 0.190 0.000 0.972 107 E CA -0.699 55.831 56.400 0.217 0.000 0.782 107 E CB 2.260 32.046 29.700 0.144 0.000 1.229 107 E HN 0.318 nan 8.360 nan 0.000 0.439 108 M N 1.206 120.915 119.600 0.183 0.000 2.690 108 M HA 0.297 4.465 4.480 -0.521 0.000 0.302 108 M C 0.642 177.022 176.300 0.133 0.000 1.234 108 M CA -0.654 54.771 55.300 0.208 0.000 0.853 108 M CB 2.074 34.899 32.600 0.375 0.000 1.748 108 M HN 0.634 nan 8.290 nan 0.000 0.469 109 S N -1.569 114.246 115.700 0.192 0.000 2.503 109 S HA 0.064 4.221 4.470 -0.521 0.000 0.215 109 S C 0.566 175.236 174.600 0.116 0.000 1.003 109 S CA -0.217 58.055 58.200 0.120 0.000 0.910 109 S CB -0.405 62.861 63.200 0.110 0.000 0.790 109 S HN 0.777 nan 8.310 nan 0.000 0.514 110 H N 1.614 120.714 119.070 0.050 0.000 2.607 110 H HA 0.341 4.583 4.556 -0.523 0.000 0.367 110 H C -2.047 173.302 175.328 0.034 0.000 1.181 110 H CA -1.629 54.444 56.048 0.042 0.000 1.402 110 H CB -0.466 29.326 29.762 0.051 0.000 1.474 110 H HN -0.002 nan 8.280 nan 0.000 0.596 111 P HA -0.118 nan 4.420 nan 0.000 0.218 111 P C 1.585 178.799 177.300 -0.143 0.000 1.148 111 P CA 1.833 64.893 63.100 -0.067 0.000 0.822 111 P CB -0.496 31.204 31.700 -0.001 0.000 0.784 112 G N 0.507 109.236 108.800 -0.118 0.000 2.448 112 G HA2 -0.181 3.466 3.960 -0.521 0.000 0.219 112 G HA3 -0.181 3.466 3.960 -0.521 0.000 0.219 112 G C 1.759 176.515 174.900 -0.241 0.000 1.127 112 G CA 0.778 45.835 45.100 -0.072 0.000 0.766 112 G HN 0.368 nan 8.290 nan 0.000 0.552 113 A N 0.739 123.155 122.820 -0.673 0.000 2.019 113 A HA 0.065 4.073 4.320 -0.521 0.000 0.219 113 A C 2.153 179.652 177.584 -0.142 0.000 1.164 113 A CA 0.971 52.784 52.037 -0.374 0.000 0.644 113 A CB -0.217 18.529 19.000 -0.422 0.000 0.805 113 A HN 0.292 nan 8.150 nan 0.000 0.449 114 L N -0.136 120.985 121.223 -0.169 0.000 2.456 114 L HA -0.087 3.940 4.340 -0.521 0.000 0.224 114 L C 2.016 178.784 176.870 -0.170 0.000 1.148 114 L CA 1.464 56.225 54.840 -0.131 0.000 0.825 114 L CB -1.566 40.420 42.059 -0.122 0.000 0.937 114 L HN 0.551 nan 8.230 nan 0.000 0.450 115 E N -1.000 119.060 120.200 -0.233 0.000 2.076 115 E HA -0.078 3.960 4.350 -0.521 0.000 0.190 115 E C 1.509 177.678 176.600 -0.718 0.000 0.979 115 E CA 1.187 57.273 56.400 -0.524 0.000 0.807 115 E CB 0.099 29.418 29.700 -0.635 0.000 0.761 115 E HN 0.413 nan 8.360 nan 0.000 0.454 116 F N -1.268 118.735 119.950 0.088 0.000 2.570 116 F HA 0.247 4.460 4.527 -0.523 0.000 0.290 116 F C 1.814 177.803 175.800 0.314 0.000 0.910 116 F CA -0.354 57.767 58.000 0.201 0.000 1.119 116 F CB 0.174 39.321 39.000 0.244 0.000 0.922 116 F HN -0.146 nan 8.300 nan 0.000 0.703 117 I N 1.002 121.883 120.570 0.518 0.000 2.113 117 I HA -0.282 3.575 4.170 -0.521 0.000 0.238 117 I C 1.826 178.093 176.117 0.250 0.000 1.070 117 I CA 1.508 63.126 61.300 0.529 0.000 1.332 117 I CB -0.499 37.785 38.000 0.474 0.000 1.044 117 I HN 0.137 nan 8.210 nan 0.000 0.402 118 N N 0.715 119.492 118.700 0.128 0.000 2.149 118 N HA -0.130 4.298 4.740 -0.521 0.000 0.188 118 N C -0.874 174.607 175.510 -0.048 0.000 1.019 118 N CA 1.314 54.382 53.050 0.030 0.000 0.857 118 N CB -1.639 36.840 38.487 -0.014 0.000 0.997 118 N HN 0.265 nan 8.380 nan 0.000 0.426 119 P HA -0.031 nan 4.420 nan 0.000 0.222 119 P C 0.824 178.020 177.300 -0.172 0.000 1.147 119 P CA 0.894 63.941 63.100 -0.089 0.000 0.790 119 P CB 0.115 31.783 31.700 -0.053 0.000 0.780 120 L N -2.511 118.526 121.223 -0.309 0.000 2.667 120 L HA 0.109 4.136 4.340 -0.521 0.000 0.232 120 L C 1.772 178.180 176.870 -0.771 0.000 1.138 120 L CA 0.245 54.678 54.840 -0.678 0.000 0.921 120 L CB -0.665 40.651 42.059 -1.237 0.000 1.180 120 L HN -0.075 nan 8.230 nan 0.000 0.487 121 T N -0.319 114.045 114.554 -0.317 0.000 2.699 121 T HA -0.202 3.835 4.350 -0.521 0.000 0.268 121 T C 1.322 176.026 174.700 0.007 0.000 1.036 121 T CA 1.776 63.845 62.100 -0.053 0.000 1.147 121 T CB -0.112 68.785 68.868 0.047 0.000 0.862 121 T HN 0.324 nan 8.240 nan 0.000 0.446 122 D N 0.439 120.835 120.400 -0.008 0.000 2.123 122 D HA -0.075 4.252 4.640 -0.521 0.000 0.196 122 D C 2.327 178.632 176.300 0.008 0.000 0.992 122 D CA 0.969 55.001 54.000 0.054 0.000 0.833 122 D CB -0.276 40.557 40.800 0.055 0.000 0.954 122 D HN 0.168 nan 8.370 nan 0.000 0.455 123 R N 0.044 120.488 120.500 -0.093 0.000 2.075 123 R HA -0.078 3.949 4.340 -0.521 0.000 0.232 123 R C 2.028 178.383 176.300 0.092 0.000 1.126 123 R CA 0.972 57.033 56.100 -0.065 0.000 0.963 123 R CB -0.743 29.446 30.300 -0.184 0.000 0.858 123 R HN 0.064 nan 8.270 nan 0.000 0.435 124 F N 0.351 120.302 119.950 0.002 0.000 2.216 124 F HA -0.028 4.187 4.527 -0.520 0.000 0.300 124 F C 2.053 177.872 175.800 0.032 0.000 1.085 124 F CA 0.487 58.496 58.000 0.015 0.000 1.326 124 F CB -0.641 38.379 39.000 0.033 0.000 1.027 124 F HN 0.011 nan 8.300 nan 0.000 0.497 125 I N -0.213 120.495 120.570 0.229 0.000 2.315 125 I HA -0.215 3.642 4.170 -0.521 0.000 0.248 125 I C 2.223 178.399 176.117 0.099 0.000 1.117 125 I CA 1.076 62.462 61.300 0.142 0.000 1.404 125 I CB -0.332 37.735 38.000 0.112 0.000 1.071 125 I HN -0.005 nan 8.210 nan 0.000 0.419 126 E N 0.411 120.665 120.200 0.090 0.000 2.150 126 E HA -0.115 3.922 4.350 -0.521 0.000 0.193 126 E C 2.411 179.053 176.600 0.070 0.000 0.985 126 E CA 0.963 57.400 56.400 0.062 0.000 0.814 126 E CB -0.323 29.404 29.700 0.044 0.000 0.752 126 E HN 0.344 nan 8.360 nan 0.000 0.466 127 V N 1.483 121.458 119.914 0.102 0.000 2.379 127 V HA -0.169 3.638 4.120 -0.521 0.000 0.245 127 V C 2.430 178.565 176.094 0.067 0.000 1.044 127 V CA 1.612 63.965 62.300 0.088 0.000 1.036 127 V CB -0.831 31.062 31.823 0.116 0.000 0.664 127 V HN 0.225 nan 8.190 nan 0.000 0.453 128 A N 0.491 123.356 122.820 0.074 0.000 1.902 128 A HA -0.229 3.778 4.320 -0.521 0.000 0.217 128 A C 2.062 179.673 177.584 0.044 0.000 1.181 128 A CA 2.003 54.074 52.037 0.055 0.000 0.623 128 A CB -0.694 18.342 19.000 0.060 0.000 0.818 128 A HN 0.565 nan 8.150 nan 0.000 0.443 129 N N -0.159 118.567 118.700 0.043 0.000 2.149 129 N HA -0.155 4.272 4.740 -0.521 0.000 0.188 129 N C 1.736 177.263 175.510 0.028 0.000 1.019 129 N CA 1.387 54.454 53.050 0.029 0.000 0.857 129 N CB -0.299 38.203 38.487 0.024 0.000 0.997 129 N HN 0.654 nan 8.380 nan 0.000 0.426 130 E N 0.744 120.963 120.200 0.033 0.000 2.072 130 E HA -0.070 3.968 4.350 -0.521 0.000 0.190 130 E C 1.761 178.380 176.600 0.031 0.000 0.982 130 E CA 0.543 56.961 56.400 0.030 0.000 0.803 130 E CB 0.098 29.817 29.700 0.032 0.000 0.755 130 E HN 0.166 nan 8.360 nan 0.000 0.453 131 I N 1.221 121.813 120.570 0.037 0.000 2.353 131 I HA -0.139 3.719 4.170 -0.521 0.000 0.248 131 I C 0.341 176.484 176.117 0.043 0.000 1.119 131 I CA 0.905 62.228 61.300 0.040 0.000 1.417 131 I CB -0.965 37.062 38.000 0.044 0.000 1.078 131 I HN 0.214 nan 8.210 nan 0.000 0.421 132 E N 0.755 120.979 120.200 0.041 0.000 2.260 132 E HA -0.149 3.888 4.350 -0.521 0.000 0.204 132 E C -2.032 174.606 176.600 0.063 0.000 1.319 132 E CA -0.257 56.168 56.400 0.042 0.000 0.679 132 E CB -1.392 28.330 29.700 0.037 0.000 1.158 132 E HN 0.412 nan 8.360 nan 0.000 0.376 133 P HA -0.046 nan 4.420 nan 0.000 0.277 133 P C 0.535 177.923 177.300 0.148 0.000 1.276 133 P CA -0.289 62.883 63.100 0.120 0.000 0.788 133 P CB 0.416 32.181 31.700 0.107 0.000 1.114 134 F N 0.146 120.153 119.950 0.094 0.000 2.171 134 F HA 0.102 4.660 4.527 0.052 0.000 0.300 134 F C 0.904 176.737 175.800 0.055 0.000 1.090 134 F CA 1.925 59.989 58.000 0.106 0.000 1.293 134 F CB -0.303 38.822 39.000 0.208 0.000 1.013 134 F HN 0.506 nan 8.300 nan 0.000 0.486 135 G N -0.724 108.016 108.800 -0.100 0.000 2.600 135 G HA2 0.479 4.126 3.960 -0.521 0.000 0.293 135 G HA3 0.479 4.126 3.960 -0.521 0.000 0.293 135 G C -1.967 172.912 174.900 -0.035 0.000 1.408 135 G CA -0.197 44.776 45.100 -0.212 0.000 0.782 135 G HN 0.569 nan 8.290 nan 0.000 0.482 136 V N -2.222 117.673 119.914 -0.032 0.000 3.040 136 V HA 0.798 4.605 4.120 -0.521 0.000 0.312 136 V C -0.479 175.625 176.094 0.018 0.000 1.115 136 V CA -1.215 61.091 62.300 0.011 0.000 0.998 136 V CB 1.925 33.767 31.823 0.032 0.000 1.042 136 V HN 0.765 nan 8.190 nan 0.000 0.433 137 I N 2.711 123.298 120.570 0.029 0.000 2.336 137 I HA 0.765 4.622 4.170 -0.521 0.000 0.292 137 I C 0.242 176.398 176.117 0.064 0.000 0.991 137 I CA -0.400 60.921 61.300 0.036 0.000 1.227 137 I CB 1.527 39.538 38.000 0.019 0.000 1.366 137 I HN 1.039 nan 8.210 nan 0.000 0.466 138 A N 9.280 132.140 122.820 0.066 0.000 2.398 138 A HA 0.743 4.751 4.320 -0.521 0.000 0.301 138 A C -2.718 174.908 177.584 0.069 0.000 1.041 138 A CA -1.473 50.611 52.037 0.080 0.000 0.711 138 A CB 1.650 20.699 19.000 0.081 0.000 1.240 138 A HN 0.388 nan 8.150 nan 0.000 0.420 139 P HA 0.147 nan 4.420 nan 0.000 0.271 139 P C 0.630 177.958 177.300 0.047 0.000 1.216 139 P CA 0.384 63.520 63.100 0.061 0.000 0.771 139 P CB 1.153 32.892 31.700 0.064 0.000 0.864 140 G N 1.815 110.640 108.800 0.042 0.000 3.337 140 G HA2 -0.018 3.629 3.960 -0.521 0.000 0.246 140 G HA3 -0.018 3.629 3.960 -0.521 0.000 0.246 140 G C 1.131 176.046 174.900 0.025 0.000 1.131 140 G CA 0.052 45.172 45.100 0.033 0.000 0.773 140 G HN 0.384 nan 8.290 nan 0.000 0.544 141 T N 1.400 115.969 114.554 0.025 0.000 2.721 141 T HA -0.124 3.914 4.350 -0.521 0.000 0.268 141 T C 1.179 175.886 174.700 0.011 0.000 1.038 141 T CA 1.000 63.111 62.100 0.018 0.000 1.145 141 T CB -0.091 68.788 68.868 0.019 0.000 0.858 141 T HN 0.479 nan 8.240 nan 0.000 0.459 142 R N 0.905 121.412 120.500 0.011 0.000 2.473 142 R HA 0.258 4.286 4.340 -0.521 0.000 0.303 142 R C -2.921 173.388 176.300 0.015 0.000 1.002 142 R CA -2.249 53.856 56.100 0.008 0.000 0.884 142 R CB 0.757 31.057 30.300 -0.000 0.000 1.173 142 R HN 0.040 nan 8.270 nan 0.000 0.464 143 P HA -0.194 nan 4.420 nan 0.000 0.227 143 P C 0.790 178.109 177.300 0.032 0.000 1.145 143 P CA 0.825 63.938 63.100 0.021 0.000 0.769 143 P CB 0.481 32.189 31.700 0.014 0.000 0.769 144 E N 0.725 120.943 120.200 0.029 0.000 2.072 144 E HA -0.151 3.887 4.350 -0.521 0.000 0.191 144 E C 2.031 178.675 176.600 0.074 0.000 0.985 144 E CA 0.953 57.380 56.400 0.044 0.000 0.801 144 E CB -0.157 29.557 29.700 0.024 0.000 0.750 144 E HN 0.076 nan 8.360 nan 0.000 0.452 145 R N 0.419 120.946 120.500 0.046 0.000 2.092 145 R HA -0.033 3.994 4.340 -0.521 0.000 0.231 145 R C 2.346 178.714 176.300 0.113 0.000 1.119 145 R CA 0.453 56.588 56.100 0.058 0.000 0.970 145 R CB -0.681 29.624 30.300 0.008 0.000 0.864 145 R HN 0.280 nan 8.270 nan 0.000 0.440 146 I N -0.035 120.582 120.570 0.079 0.000 2.179 146 I HA -0.133 3.724 4.170 -0.521 0.000 0.242 146 I C 2.307 178.471 176.117 0.079 0.000 1.088 146 I CA 1.686 63.029 61.300 0.071 0.000 1.357 146 I CB -1.626 36.401 38.000 0.044 0.000 1.051 146 I HN 0.183 nan 8.210 nan 0.000 0.409 147 G N -0.612 108.234 108.800 0.076 0.000 2.422 147 G HA2 -0.308 3.339 3.960 -0.521 0.000 0.218 147 G HA3 -0.308 3.339 3.960 -0.521 0.000 0.218 147 G C 1.764 176.710 174.900 0.076 0.000 1.140 147 G CA 0.445 45.581 45.100 0.059 0.000 0.775 147 G HN 0.382 nan 8.290 nan 0.000 0.545 148 Y N 1.052 121.354 120.300 0.003 0.000 2.145 148 Y HA -0.051 4.184 4.550 -0.525 0.000 0.286 148 Y C 2.518 178.423 175.900 0.007 0.000 1.145 148 Y CA 1.465 59.567 58.100 0.004 0.000 1.148 148 Y CB -0.057 38.406 38.460 0.005 0.000 0.981 148 Y HN 0.166 nan 8.280 nan 0.000 0.507 149 I N -0.185 120.521 120.570 0.227 0.000 2.286 149 I HA -0.226 3.632 4.170 -0.521 0.000 0.245 149 I C 2.457 178.589 176.117 0.025 0.000 1.104 149 I CA 1.120 62.502 61.300 0.136 0.000 1.397 149 I CB -0.354 37.741 38.000 0.158 0.000 1.072 149 I HN 0.111 nan 8.210 nan 0.000 0.417 150 R N 1.613 122.125 120.500 0.020 0.000 2.105 150 R HA -0.192 3.835 4.340 -0.521 0.000 0.239 150 R C 1.557 177.834 176.300 -0.039 0.000 1.135 150 R CA 1.797 57.892 56.100 -0.008 0.000 0.967 150 R CB -0.811 29.486 30.300 -0.004 0.000 0.861 150 R HN 0.282 nan 8.270 nan 0.000 0.442 151 D N -0.240 120.118 120.400 -0.070 0.000 2.144 151 D HA -0.078 4.249 4.640 -0.521 0.000 0.200 151 D C 1.717 177.952 176.300 -0.108 0.000 0.978 151 D CA 1.138 55.080 54.000 -0.097 0.000 0.833 151 D CB -0.065 40.652 40.800 -0.139 0.000 0.961 151 D HN 0.296 nan 8.370 nan 0.000 0.470 152 R N -0.556 119.864 120.500 -0.133 0.000 2.254 152 R HA 0.146 4.174 4.340 -0.521 0.000 0.195 152 R C 0.332 176.603 176.300 -0.047 0.000 0.957 152 R CA -0.288 55.747 56.100 -0.108 0.000 1.024 152 R CB 0.290 30.499 30.300 -0.151 0.000 0.952 152 R HN 0.046 nan 8.270 nan 0.000 0.484 153 L N 1.787 122.991 121.223 -0.031 0.000 2.326 153 L HA 0.182 4.209 4.340 -0.521 0.000 0.278 153 L C -0.058 176.802 176.870 -0.017 0.000 1.092 153 L CA -0.331 54.502 54.840 -0.011 0.000 0.810 153 L CB 0.975 43.034 42.059 -0.000 0.000 1.153 153 L HN -0.185 nan 8.230 nan 0.000 0.439 154 K N 3.401 123.795 120.400 -0.011 0.000 2.511 154 K HA -0.112 3.895 4.320 -0.521 0.000 0.280 154 K C 1.139 177.727 176.600 -0.020 0.000 1.008 154 K CA 0.737 57.017 56.287 -0.012 0.000 1.050 154 K CB 0.445 32.943 32.500 -0.004 0.000 0.889 154 K HN 0.845 nan 8.250 nan 0.000 0.484 155 E N 3.017 123.205 120.200 -0.020 0.000 2.108 155 E HA -0.245 3.792 4.350 -0.521 0.000 0.203 155 E C 1.429 178.012 176.600 -0.029 0.000 1.022 155 E CA 1.903 58.289 56.400 -0.023 0.000 0.823 155 E CB -0.200 29.489 29.700 -0.018 0.000 0.744 155 E HN 0.925 nan 8.360 nan 0.000 0.456 156 G N 0.460 109.246 108.800 -0.022 0.000 2.598 156 G HA2 -0.030 3.617 3.960 -0.521 0.000 0.215 156 G HA3 -0.030 3.617 3.960 -0.521 0.000 0.215 156 G C 0.754 175.620 174.900 -0.058 0.000 1.131 156 G CA 0.027 45.111 45.100 -0.025 0.000 0.785 156 G HN 0.175 nan 8.290 nan 0.000 0.539 157 I N 0.911 121.441 120.570 -0.066 0.000 2.371 157 I HA 0.256 4.113 4.170 -0.521 0.000 0.290 157 I C -0.080 175.945 176.117 -0.152 0.000 1.028 157 I CA -0.851 60.382 61.300 -0.112 0.000 1.345 157 I CB 1.437 39.401 38.000 -0.060 0.000 1.407 157 I HN -0.182 nan 8.210 nan 0.000 0.501 158 K N 5.900 126.127 120.400 -0.288 0.000 2.138 158 K HA 0.546 4.553 4.320 -0.521 0.000 0.251 158 K C -0.503 176.014 176.600 -0.138 0.000 1.015 158 K CA -0.109 56.031 56.287 -0.245 0.000 0.917 158 K CB 0.749 32.999 32.500 -0.416 0.000 1.021 158 K HN 0.447 nan 8.250 nan 0.000 0.485 159 I N 2.799 123.345 120.570 -0.040 0.000 2.436 159 I HA 0.265 4.122 4.170 -0.521 0.000 0.289 159 I C -1.150 175.014 176.117 0.078 0.000 1.010 159 I CA -0.981 60.324 61.300 0.009 0.000 1.098 159 I CB 1.165 39.173 38.000 0.014 0.000 1.266 159 I HN 0.175 nan 8.210 nan 0.000 0.434 160 L N 6.375 127.639 121.223 0.068 0.000 2.333 160 L HA 0.709 4.736 4.340 -0.521 0.000 0.280 160 L C -0.061 176.851 176.870 0.069 0.000 1.004 160 L CA -0.212 54.688 54.840 0.100 0.000 0.820 160 L CB 1.823 43.900 42.059 0.030 0.000 1.247 160 L HN 0.636 nan 8.230 nan 0.000 0.416 161 A N 5.414 128.282 122.820 0.079 0.000 2.311 161 A HA 0.910 4.918 4.320 -0.521 0.000 0.306 161 A C -2.663 174.954 177.584 0.055 0.000 1.189 161 A CA -1.321 50.752 52.037 0.060 0.000 0.791 161 A CB 0.914 19.946 19.000 0.054 0.000 1.172 161 A HN 0.393 nan 8.150 nan 0.000 0.481 162 P HA 0.481 nan 4.420 nan 0.000 0.304 162 P C 0.695 178.020 177.300 0.042 0.000 1.310 162 P CA 0.619 63.745 63.100 0.044 0.000 0.796 162 P CB 0.958 32.683 31.700 0.042 0.000 1.297 163 G N -0.925 107.896 108.800 0.035 0.000 2.203 163 G HA2 -0.240 3.408 3.960 -0.521 0.000 0.263 163 G HA3 -0.240 3.408 3.960 -0.521 0.000 0.263 163 G C 0.188 175.102 174.900 0.024 0.000 1.012 163 G CA -0.206 44.913 45.100 0.032 0.000 0.749 163 G HN 0.439 nan 8.290 nan 0.000 0.512 164 I N 1.484 122.066 120.570 0.020 0.000 2.752 164 I HA 0.389 4.247 4.170 -0.521 0.000 0.287 164 I C 1.736 177.857 176.117 0.007 0.000 1.188 164 I CA -0.220 61.089 61.300 0.016 0.000 1.427 164 I CB 0.407 38.417 38.000 0.018 0.000 1.365 164 I HN 0.412 nan 8.210 nan 0.000 0.585 165 G N 6.298 115.101 108.800 0.006 0.000 2.147 165 G HA2 0.097 3.744 3.960 -0.521 0.000 0.269 165 G HA3 0.097 3.744 3.960 -0.521 0.000 0.269 165 G C 0.837 175.734 174.900 -0.004 0.000 0.912 165 G CA 0.268 45.369 45.100 0.001 0.000 1.057 165 G HN 1.030 nan 8.290 nan 0.000 0.364 166 A N 2.671 125.487 122.820 -0.007 0.000 2.258 166 A HA 0.131 4.138 4.320 -0.521 0.000 0.206 166 A C 1.494 179.070 177.584 -0.014 0.000 1.222 166 A CA 0.788 52.816 52.037 -0.015 0.000 0.822 166 A CB -0.069 18.921 19.000 -0.018 0.000 0.804 166 A HN 0.795 nan 8.150 nan 0.000 0.483 167 Q N -0.921 118.873 119.800 -0.010 0.000 2.963 167 Q HA 0.495 4.522 4.340 -0.521 0.000 0.196 167 Q C 1.249 177.243 176.000 -0.010 0.000 1.137 167 Q CA -0.501 55.297 55.803 -0.009 0.000 0.567 167 Q CB -0.171 28.563 28.738 -0.007 0.000 4.889 167 Q HN 0.322 nan 8.270 nan 0.000 0.337 168 G N -0.329 108.465 108.800 -0.009 0.000 2.468 168 G HA2 0.203 3.850 3.960 -0.521 0.000 0.264 168 G HA3 0.203 3.850 3.960 -0.521 0.000 0.264 168 G C 0.473 175.368 174.900 -0.009 0.000 1.460 168 G CA -0.219 44.875 45.100 -0.009 0.000 1.060 168 G HN 0.592 nan 8.290 nan 0.000 0.543 169 G N -0.164 108.631 108.800 -0.010 0.000 3.058 169 G HA2 -0.029 3.618 3.960 -0.521 0.000 0.228 169 G HA3 -0.029 3.618 3.960 -0.521 0.000 0.228 169 G C 1.263 176.157 174.900 -0.008 0.000 0.914 169 G CA 0.124 45.218 45.100 -0.010 0.000 1.822 169 G HN 0.331 nan 8.290 nan 0.000 0.567 170 K N 0.457 120.853 120.400 -0.006 0.000 2.228 170 K HA 0.078 4.085 4.320 -0.521 0.000 0.202 170 K C 2.731 179.330 176.600 -0.001 0.000 1.051 170 K CA 0.927 57.212 56.287 -0.003 0.000 0.960 170 K CB -0.147 32.352 32.500 -0.001 0.000 0.743 170 K HN 0.351 nan 8.250 nan 0.000 0.458 171 A N 1.699 124.518 122.820 -0.002 0.000 1.877 171 A HA -0.200 3.807 4.320 -0.521 0.000 0.216 171 A C 2.170 179.749 177.584 -0.008 0.000 1.186 171 A CA 1.902 53.939 52.037 0.000 0.000 0.620 171 A CB -0.312 18.689 19.000 0.003 0.000 0.822 171 A HN 0.148 nan 8.150 nan 0.000 0.443 172 K N 0.496 120.887 120.400 -0.015 0.000 2.032 172 K HA -0.164 3.843 4.320 -0.521 0.000 0.209 172 K C 1.399 177.988 176.600 -0.018 0.000 1.048 172 K CA 2.072 58.346 56.287 -0.023 0.000 0.927 172 K CB -0.460 32.026 32.500 -0.024 0.000 0.712 172 K HN 0.450 nan 8.250 nan 0.000 0.441 173 D N 0.040 120.433 120.400 -0.012 0.000 2.117 173 D HA -0.126 4.201 4.640 -0.521 0.000 0.197 173 D C 1.792 178.089 176.300 -0.005 0.000 0.987 173 D CA 1.566 55.562 54.000 -0.008 0.000 0.829 173 D CB -0.392 40.406 40.800 -0.004 0.000 0.961 173 D HN 0.334 nan 8.370 nan 0.000 0.460 174 A N 0.855 123.675 122.820 -0.001 0.000 1.883 174 A HA -0.170 3.838 4.320 -0.521 0.000 0.217 174 A C 2.585 180.167 177.584 -0.003 0.000 1.186 174 A CA 1.455 53.495 52.037 0.005 0.000 0.624 174 A CB -0.844 18.162 19.000 0.011 0.000 0.822 174 A HN 0.154 nan 8.150 nan 0.000 0.444 175 V N 0.275 120.181 119.914 -0.014 0.000 2.343 175 V HA -0.239 3.568 4.120 -0.521 0.000 0.247 175 V C 2.598 178.674 176.094 -0.030 0.000 1.051 175 V CA 2.452 64.734 62.300 -0.030 0.000 1.036 175 V CB -0.613 31.183 31.823 -0.046 0.000 0.654 175 V HN 0.670 nan 8.190 nan 0.000 0.451 176 K N 1.589 121.974 120.400 -0.025 0.000 2.097 176 K HA -0.093 3.914 4.320 -0.521 0.000 0.206 176 K C 1.885 178.476 176.600 -0.015 0.000 1.049 176 K CA 1.890 58.163 56.287 -0.022 0.000 0.933 176 K CB -0.740 31.749 32.500 -0.018 0.000 0.717 176 K HN 0.388 nan 8.250 nan 0.000 0.442 177 A N -0.876 121.940 122.820 -0.007 0.000 2.209 177 A HA 0.218 4.225 4.320 -0.521 0.000 0.212 177 A C 1.392 178.976 177.584 0.000 0.000 1.158 177 A CA 1.099 53.137 52.037 0.002 0.000 0.742 177 A CB -0.512 18.495 19.000 0.012 0.000 0.790 177 A HN 0.620 nan 8.150 nan 0.000 0.472 178 G N -2.954 105.840 108.800 -0.010 0.000 2.173 178 G HA2 0.244 3.892 3.960 -0.521 0.000 0.142 178 G HA3 0.244 3.892 3.960 -0.521 0.000 0.142 178 G C 0.178 175.069 174.900 -0.014 0.000 1.019 178 G CA -0.046 45.045 45.100 -0.014 0.000 0.699 178 G HN 1.382 nan 8.290 nan 0.000 0.495 179 A N 0.500 123.314 122.820 -0.011 0.000 2.354 179 A HA 0.611 4.618 4.320 -0.521 0.000 0.281 179 A C 1.025 178.585 177.584 -0.040 0.000 1.174 179 A CA 0.430 52.465 52.037 -0.002 0.000 0.828 179 A CB 0.364 19.374 19.000 0.016 0.000 1.099 179 A HN 0.187 nan 8.150 nan 0.000 0.516 180 D N 0.703 121.076 120.400 -0.044 0.000 2.194 180 D HA 0.007 4.334 4.640 -0.521 0.000 0.204 180 D C -0.546 175.529 176.300 -0.374 0.000 0.964 180 D CA 1.753 55.636 54.000 -0.195 0.000 0.846 180 D CB 0.157 40.860 40.800 -0.162 0.000 0.962 180 D HN 0.667 nan 8.370 nan 0.000 0.490 181 Y N -0.142 120.152 120.300 -0.010 0.000 2.477 181 Y HA 0.350 4.569 4.550 -0.553 0.000 0.347 181 Y C -0.058 175.848 175.900 0.009 0.000 0.981 181 Y CA -1.052 57.053 58.100 0.008 0.000 1.033 181 Y CB 1.963 40.431 38.460 0.014 0.000 1.245 181 Y HN -0.265 nan 8.280 nan 0.000 0.455 182 I N 4.475 125.148 120.570 0.172 0.000 2.362 182 I HA 0.331 4.188 4.170 -0.521 0.000 0.289 182 I C -0.296 175.888 176.117 0.111 0.000 0.994 182 I CA -0.970 60.393 61.300 0.106 0.000 1.158 182 I CB 1.125 39.165 38.000 0.066 0.000 1.315 182 I HN 0.554 nan 8.210 nan 0.000 0.451 183 I N 6.744 127.364 120.570 0.083 0.000 2.325 183 I HA 0.319 4.177 4.170 -0.521 0.000 0.291 183 I C -0.301 175.846 176.117 0.050 0.000 1.019 183 I CA -0.499 60.839 61.300 0.065 0.000 1.302 183 I CB 1.253 39.281 38.000 0.045 0.000 1.401 183 I HN 0.164 nan 8.210 nan 0.000 0.485 184 V N 5.904 125.849 119.914 0.052 0.000 2.531 184 V HA 0.594 4.401 4.120 -0.521 0.000 0.301 184 V C 0.519 176.633 176.094 0.035 0.000 1.034 184 V CA -0.311 62.006 62.300 0.029 0.000 0.865 184 V CB 1.374 33.214 31.823 0.028 0.000 0.995 184 V HN 0.957 nan 8.190 nan 0.000 0.424 185 G N 2.909 111.702 108.800 -0.011 0.000 2.487 185 G HA2 0.135 3.782 3.960 -0.521 0.000 0.212 185 G HA3 0.135 3.782 3.960 -0.521 0.000 0.212 185 G C 1.052 175.669 174.900 -0.471 0.000 1.988 185 G CA -0.159 44.952 45.100 0.017 0.000 0.724 185 G HN 0.515 nan 8.290 nan 0.000 0.755 186 R N 0.545 120.584 120.500 -0.768 0.000 2.119 186 R HA -0.110 3.917 4.340 -0.521 0.000 0.246 186 R C 2.811 178.773 176.300 -0.564 0.000 1.146 186 R CA 1.577 57.043 56.100 -1.057 0.000 0.962 186 R CB -0.424 29.577 30.300 -0.498 0.000 0.863 186 R HN 0.354 nan 8.270 nan 0.000 0.442 187 A N 0.196 122.836 122.820 -0.300 0.000 2.076 187 A HA -0.156 3.852 4.320 -0.521 0.000 0.220 187 A C 1.940 179.441 177.584 -0.138 0.000 1.160 187 A CA 1.370 53.306 52.037 -0.168 0.000 0.653 187 A CB -0.288 18.654 19.000 -0.097 0.000 0.801 187 A HN 0.275 nan 8.150 nan 0.000 0.455 188 I N -2.382 118.095 120.570 -0.156 0.000 3.136 188 I HA -0.020 3.837 4.170 -0.521 0.000 0.262 188 I C 2.238 178.347 176.117 -0.013 0.000 1.132 188 I CA 0.613 61.881 61.300 -0.053 0.000 1.450 188 I CB -0.315 37.694 38.000 0.015 0.000 1.315 188 I HN 0.529 nan 8.210 nan 0.000 0.460 189 Y N 0.477 120.776 120.300 -0.003 0.000 2.497 189 Y HA 0.031 4.267 4.550 -0.524 0.000 0.292 189 Y C 1.406 177.299 175.900 -0.012 0.000 1.137 189 Y CA 0.868 58.962 58.100 -0.009 0.000 1.285 189 Y CB -1.509 36.939 38.460 -0.020 0.000 0.991 189 Y HN 0.149 nan 8.280 nan 0.000 0.556 190 N N 0.322 118.983 118.700 -0.064 0.000 2.236 190 N HA 0.330 4.758 4.740 -0.521 0.000 0.196 190 N C 0.217 175.717 175.510 -0.017 0.000 1.114 190 N CA 0.079 53.127 53.050 -0.004 0.000 0.859 190 N CB 0.213 38.642 38.487 -0.097 0.000 0.982 190 N HN 0.336 nan 8.380 nan 0.000 0.493 191 A N 1.555 124.359 122.820 -0.026 0.000 2.407 191 A HA 0.208 4.216 4.320 -0.521 0.000 0.248 191 A C -1.331 176.255 177.584 0.005 0.000 1.082 191 A CA -0.998 51.028 52.037 -0.018 0.000 0.785 191 A CB 0.228 19.215 19.000 -0.023 0.000 1.020 191 A HN -0.002 nan 8.150 nan 0.000 0.489 192 P HA -0.101 nan 4.420 nan 0.000 0.215 192 P C 0.266 177.572 177.300 0.011 0.000 1.153 192 P CA 1.328 64.432 63.100 0.007 0.000 0.853 192 P CB 0.207 31.908 31.700 0.001 0.000 0.788 193 N N -1.910 116.794 118.700 0.006 0.000 2.682 193 N HA 0.167 4.594 4.740 -0.521 0.000 0.252 193 N C -2.248 173.268 175.510 0.011 0.000 1.081 193 N CA -2.127 50.929 53.050 0.010 0.000 0.844 193 N CB 0.958 39.447 38.487 0.004 0.000 1.167 193 N HN -0.193 nan 8.380 nan 0.000 0.523 194 P HA -0.120 nan 4.420 nan 0.000 0.216 194 P C 1.361 178.683 177.300 0.036 0.000 1.150 194 P CA 1.062 64.181 63.100 0.033 0.000 0.837 194 P CB 0.438 32.170 31.700 0.054 0.000 0.786 195 R N 0.120 120.648 120.500 0.048 0.000 2.073 195 R HA -0.152 3.876 4.340 -0.521 0.000 0.234 195 R C 2.025 178.322 176.300 -0.006 0.000 1.134 195 R CA 1.394 57.543 56.100 0.081 0.000 0.952 195 R CB -0.436 29.927 30.300 0.104 0.000 0.850 195 R HN 0.045 nan 8.270 nan 0.000 0.433 196 E N 0.278 120.461 120.200 -0.028 0.000 2.106 196 E HA -0.139 3.899 4.350 -0.521 0.000 0.192 196 E C 1.823 178.366 176.600 -0.094 0.000 0.984 196 E CA 1.223 57.576 56.400 -0.078 0.000 0.806 196 E CB -0.163 29.511 29.700 -0.042 0.000 0.750 196 E HN 0.481 nan 8.360 nan 0.000 0.458 197 A N 1.377 124.164 122.820 -0.054 0.000 1.898 197 A HA -0.037 3.970 4.320 -0.521 0.000 0.216 197 A C 2.413 179.963 177.584 -0.056 0.000 1.181 197 A CA 1.893 53.902 52.037 -0.048 0.000 0.620 197 A CB -0.524 18.459 19.000 -0.029 0.000 0.819 197 A HN 0.261 nan 8.150 nan 0.000 0.442 198 A N -0.064 122.728 122.820 -0.045 0.000 1.877 198 A HA -0.164 3.843 4.320 -0.521 0.000 0.216 198 A C 2.137 179.633 177.584 -0.147 0.000 1.186 198 A CA 2.013 54.039 52.037 -0.018 0.000 0.620 198 A CB -0.497 18.553 19.000 0.082 0.000 0.822 198 A HN 0.557 nan 8.150 nan 0.000 0.443 199 K N -0.198 119.919 120.400 -0.471 0.000 2.063 199 K HA -0.139 3.868 4.320 -0.521 0.000 0.208 199 K C 2.137 178.580 176.600 -0.261 0.000 1.048 199 K CA 1.372 57.161 56.287 -0.831 0.000 0.928 199 K CB -0.376 31.475 32.500 -1.081 0.000 0.713 199 K HN 0.355 nan 8.250 nan 0.000 0.442 200 A N 1.495 124.218 122.820 -0.162 0.000 1.865 200 A HA -0.177 3.830 4.320 -0.521 0.000 0.217 200 A C 2.117 179.691 177.584 -0.017 0.000 1.191 200 A CA 1.857 53.853 52.037 -0.069 0.000 0.623 200 A CB -0.680 18.286 19.000 -0.057 0.000 0.826 200 A HN 0.383 nan 8.150 nan 0.000 0.444 201 I N -2.074 118.495 120.570 -0.002 0.000 2.226 201 I HA -0.260 3.598 4.170 -0.521 0.000 0.245 201 I C 2.505 178.668 176.117 0.077 0.000 1.100 201 I CA 1.849 63.167 61.300 0.030 0.000 1.374 201 I CB -0.517 37.506 38.000 0.038 0.000 1.057 201 I HN 0.571 nan 8.210 nan 0.000 0.413 202 Y N 2.107 122.380 120.300 -0.046 0.000 2.165 202 Y HA -0.317 3.920 4.550 -0.523 0.000 0.286 202 Y C 2.182 178.074 175.900 -0.014 0.000 1.155 202 Y CA 1.866 59.965 58.100 -0.003 0.000 1.164 202 Y CB -0.213 38.267 38.460 0.033 0.000 0.978 202 Y HN 0.172 nan 8.280 nan 0.000 0.513 203 D N 0.130 120.616 120.400 0.142 0.000 2.144 203 D HA -0.189 4.138 4.640 -0.521 0.000 0.200 203 D C 2.025 178.303 176.300 -0.037 0.000 0.978 203 D CA 1.545 55.567 54.000 0.036 0.000 0.833 203 D CB -0.310 40.523 40.800 0.055 0.000 0.961 203 D HN 0.665 nan 8.370 nan 0.000 0.470 204 E N 0.629 120.815 120.200 -0.022 0.000 2.031 204 E HA -0.145 3.892 4.350 -0.521 0.000 0.193 204 E C 2.289 178.857 176.600 -0.053 0.000 0.994 204 E CA 0.722 57.104 56.400 -0.031 0.000 0.800 204 E CB -0.140 29.550 29.700 -0.018 0.000 0.752 204 E HN 0.187 nan 8.360 nan 0.000 0.447 205 I N 0.511 121.043 120.570 -0.064 0.000 2.208 205 I HA -0.277 3.581 4.170 -0.521 0.000 0.245 205 I C 2.640 178.682 176.117 -0.125 0.000 1.097 205 I CA 1.295 62.544 61.300 -0.084 0.000 1.363 205 I CB -0.232 37.719 38.000 -0.081 0.000 1.051 205 I HN 0.092 nan 8.210 nan 0.000 0.413 206 R N 0.593 120.979 120.500 -0.190 0.000 2.193 206 R HA 0.054 4.081 4.340 -0.521 0.000 0.213 206 R C 1.576 177.803 176.300 -0.121 0.000 1.055 206 R CA 0.534 56.511 56.100 -0.205 0.000 0.995 206 R CB -0.263 29.821 30.300 -0.360 0.000 0.893 206 R HN 0.397 nan 8.270 nan 0.000 0.459 207 G N 0.373 109.120 108.800 -0.089 0.000 2.481 207 G HA2 0.265 3.912 3.960 -0.521 0.000 0.251 207 G HA3 0.265 3.912 3.960 -0.521 0.000 0.251 207 G C 0.070 174.941 174.900 -0.048 0.000 1.492 207 G CA 0.147 45.214 45.100 -0.055 0.000 1.060 207 G HN 0.093 nan 8.290 nan 0.000 0.553 208 V N 0.000 119.894 119.914 -0.034 0.000 2.409 208 V HA 0.000 3.807 4.120 -0.521 0.000 0.244 208 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 208 V CB 0.000 31.809 31.823 -0.024 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556