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 1ein_1_A DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.686 176.600 0.143 0.000 1.382 1 E CA 0.000 56.470 56.400 0.117 0.000 0.976 1 E CB 0.000 29.789 29.700 0.148 0.000 0.812 2 V N 1.524 121.507 119.914 0.115 0.000 2.971 2 V HA 0.299 4.418 4.120 -0.002 0.000 0.309 2 V C -0.016 176.098 176.094 0.033 0.000 1.130 2 V CA -0.573 61.783 62.300 0.094 0.000 0.964 2 V CB 2.124 34.019 31.823 0.120 0.000 1.029 2 V HN 0.317 nan 8.190 nan 0.000 0.427 3 S N 2.675 118.374 115.700 -0.001 0.000 2.568 3 S HA 0.063 4.532 4.470 -0.002 0.000 0.282 3 S C 0.898 175.486 174.600 -0.019 0.000 1.338 3 S CA 0.323 58.513 58.200 -0.018 0.000 1.045 3 S CB 1.110 64.295 63.200 -0.025 0.000 0.873 3 S HN 0.789 nan 8.310 nan 0.000 0.516 4 Q N 1.575 121.359 119.800 -0.027 0.000 2.152 4 Q HA -0.185 4.154 4.340 -0.002 0.000 0.206 4 Q C 1.047 177.056 176.000 0.015 0.000 0.985 4 Q CA 2.615 58.408 55.803 -0.017 0.000 0.863 4 Q CB -0.640 28.069 28.738 -0.049 0.000 0.904 4 Q HN 0.926 nan 8.270 nan 0.000 0.422 5 D N -0.431 119.951 120.400 -0.030 0.000 2.144 5 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 5 D C 1.665 177.891 176.300 -0.124 0.000 0.978 5 D CA 0.849 54.815 54.000 -0.058 0.000 0.833 5 D CB -0.131 40.639 40.800 -0.051 0.000 0.961 5 D HN 0.216 nan 8.370 nan 0.000 0.470 6 L N -0.225 120.886 121.223 -0.187 0.000 2.056 6 L HA -0.115 4.224 4.340 -0.002 0.000 0.207 6 L C 2.057 178.559 176.870 -0.613 0.000 1.078 6 L CA 1.037 55.603 54.840 -0.457 0.000 0.749 6 L CB -0.276 41.452 42.059 -0.553 0.000 0.901 6 L HN 0.080 nan 8.230 nan 0.000 0.433 7 F N 1.368 121.058 119.950 -0.434 0.000 2.095 7 F HA -0.301 4.225 4.527 -0.002 0.000 0.298 7 F C 2.299 177.964 175.800 -0.225 0.000 1.104 7 F CA 1.926 59.784 58.000 -0.237 0.000 1.232 7 F CB -0.232 38.716 39.000 -0.087 0.000 0.987 7 F HN 0.195 nan 8.300 nan 0.000 0.475 8 N N 0.371 119.045 118.700 -0.044 0.000 2.120 8 N HA -0.182 4.557 4.740 -0.002 0.000 0.188 8 N C 1.837 177.142 175.510 -0.341 0.000 1.024 8 N CA 1.569 54.526 53.050 -0.156 0.000 0.852 8 N CB -0.619 37.821 38.487 -0.078 0.000 1.003 8 N HN 0.514 nan 8.380 nan 0.000 0.424 9 Q N -0.535 119.079 119.800 -0.309 0.000 2.084 9 Q HA -0.068 4.271 4.340 -0.002 0.000 0.202 9 Q C 1.610 177.420 176.000 -0.316 0.000 0.978 9 Q CA 0.850 56.445 55.803 -0.347 0.000 0.844 9 Q CB -0.211 28.430 28.738 -0.161 0.000 0.898 9 Q HN 0.299 nan 8.270 nan 0.000 0.426 10 F N 1.200 120.879 119.950 -0.453 0.000 2.161 10 F HA -0.187 4.339 4.527 -0.002 0.000 0.300 10 F C 2.078 177.343 175.800 -0.891 0.000 1.089 10 F CA 1.177 58.932 58.000 -0.410 0.000 1.282 10 F CB -0.865 37.970 39.000 -0.275 0.000 1.010 10 F HN 0.168 nan 8.300 nan 0.000 0.485 11 N N -0.115 117.947 118.700 -1.063 0.000 2.207 11 N HA -0.130 4.609 4.740 -0.002 0.000 0.182 11 N C 1.830 176.928 175.510 -0.686 0.000 1.020 11 N CA 0.435 52.787 53.050 -1.165 0.000 0.858 11 N CB -0.142 37.764 38.487 -0.968 0.000 0.991 11 N HN 0.073 nan 8.380 nan 0.000 0.427 12 L N -0.139 120.707 121.223 -0.628 0.000 2.042 12 L HA -0.007 4.332 4.340 -0.002 0.000 0.210 12 L C 1.187 177.726 176.870 -0.551 0.000 1.076 12 L CA 1.709 56.166 54.840 -0.638 0.000 0.749 12 L CB -0.695 40.866 42.059 -0.831 0.000 0.893 12 L HN 0.242 nan 8.230 nan 0.000 0.432 13 F N -1.159 118.655 119.950 -0.227 0.000 2.615 13 F HA 0.098 4.624 4.527 -0.001 0.000 0.297 13 F C 2.291 177.988 175.800 -0.172 0.000 1.124 13 F CA 0.390 58.345 58.000 -0.074 0.000 1.451 13 F CB -0.483 38.373 39.000 -0.240 0.000 1.103 13 F HN 0.165 nan 8.300 nan 0.000 0.569 14 A N -0.079 122.497 122.820 -0.407 0.000 1.970 14 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 14 A C 2.094 179.423 177.584 -0.425 0.000 1.170 14 A CA 1.053 52.573 52.037 -0.861 0.000 0.645 14 A CB -0.438 18.117 19.000 -0.741 0.000 0.816 14 A HN 0.373 nan 8.150 nan 0.000 0.447 15 Q N -1.874 117.728 119.800 -0.330 0.000 2.187 15 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 15 Q C 1.713 177.627 176.000 -0.145 0.000 0.957 15 Q CA 1.247 56.893 55.803 -0.262 0.000 0.857 15 Q CB -0.228 28.312 28.738 -0.330 0.000 0.929 15 Q HN 0.789 nan 8.270 nan 0.000 0.453 16 Y N 0.645 120.908 120.300 -0.061 0.000 2.242 16 Y HA -0.187 4.363 4.550 -0.002 0.000 0.291 16 Y C 2.614 178.550 175.900 0.060 0.000 1.137 16 Y CA 1.245 59.396 58.100 0.085 0.000 1.181 16 Y CB -0.064 38.491 38.460 0.158 0.000 0.989 16 Y HN 0.027 nan 8.280 nan 0.000 0.527 17 S N -0.124 115.675 115.700 0.165 0.000 2.343 17 S HA -0.271 4.198 4.470 -0.002 0.000 0.219 17 S C 2.400 177.085 174.600 0.141 0.000 1.033 17 S CA 1.160 59.429 58.200 0.115 0.000 1.014 17 S CB -0.919 62.350 63.200 0.116 0.000 0.915 17 S HN 0.529 nan 8.310 nan 0.000 0.435 18 A N 1.898 124.758 122.820 0.068 0.000 1.903 18 A HA -0.128 4.191 4.320 -0.002 0.000 0.219 18 A C 2.387 180.094 177.584 0.205 0.000 1.191 18 A CA 2.170 54.262 52.037 0.093 0.000 0.638 18 A CB -1.354 17.597 19.000 -0.082 0.000 0.823 18 A HN 0.580 nan 8.150 nan 0.000 0.451 19 A N -0.444 122.478 122.820 0.170 0.000 1.986 19 A HA 0.094 4.413 4.320 -0.002 0.000 0.220 19 A C 2.428 180.254 177.584 0.404 0.000 1.171 19 A CA 2.185 54.372 52.037 0.249 0.000 0.640 19 A CB -0.944 18.232 19.000 0.293 0.000 0.811 19 A HN 1.251 nan 8.150 nan 0.000 0.451 20 A N -1.771 121.250 122.820 0.336 0.000 2.070 20 A HA -0.030 4.289 4.320 -0.002 0.000 0.220 20 A C 1.951 179.585 177.584 0.085 0.000 1.159 20 A CA 1.354 53.483 52.037 0.154 0.000 0.656 20 A CB -0.676 18.208 19.000 -0.194 0.000 0.800 20 A HN 0.631 nan 8.150 nan 0.000 0.453 21 Y N -0.618 119.744 120.300 0.103 0.000 2.395 21 Y HA -0.026 4.523 4.550 -0.002 0.000 0.293 21 Y C 1.423 177.366 175.900 0.072 0.000 1.123 21 Y CA -0.208 57.941 58.100 0.082 0.000 1.227 21 Y CB -0.603 37.897 38.460 0.066 0.000 1.012 21 Y HN 0.188 nan 8.280 nan 0.000 0.552 22 c N 1.614 120.352 118.600 0.230 0.000 2.590 22 c HA 0.044 4.613 4.570 -0.002 0.000 0.411 22 c C 2.296 176.448 174.090 0.103 0.000 1.420 22 c CA 0.226 56.638 56.329 0.139 0.000 1.643 22 c CB -0.129 42.446 42.510 0.108 0.000 2.528 22 c HN 0.784 nan 8.230 nan 0.000 0.606 23 G N 3.678 112.521 108.800 0.073 0.000 2.476 23 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.218 23 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.218 23 G C 1.562 176.464 174.900 0.004 0.000 1.164 23 G CA 1.077 46.202 45.100 0.041 0.000 0.768 23 G HN 0.915 nan 8.290 nan 0.000 0.560 24 K N 0.120 120.517 120.400 -0.005 0.000 2.360 24 K HA 0.015 4.334 4.320 -0.002 0.000 0.201 24 K C 1.311 177.844 176.600 -0.112 0.000 1.046 24 K CA 1.224 57.482 56.287 -0.049 0.000 0.945 24 K CB -0.111 32.370 32.500 -0.031 0.000 0.750 24 K HN 0.102 nan 8.250 nan 0.000 0.464 25 N N 0.998 119.669 118.700 -0.048 0.000 2.370 25 N HA 0.023 4.762 4.740 -0.002 0.000 0.198 25 N C -0.185 175.259 175.510 -0.109 0.000 1.156 25 N CA 0.355 53.367 53.050 -0.063 0.000 0.839 25 N CB 0.239 38.846 38.487 0.200 0.000 0.989 25 N HN 0.469 nan 8.380 nan 0.000 0.468 26 N N -0.209 118.406 118.700 -0.142 0.000 2.181 26 N HA 0.004 4.743 4.740 -0.002 0.000 0.207 26 N C -0.484 174.920 175.510 -0.175 0.000 1.182 26 N CA 0.070 53.038 53.050 -0.136 0.000 0.893 26 N CB 0.702 39.146 38.487 -0.072 0.000 1.032 26 N HN 0.150 nan 8.380 nan 0.000 0.513 27 D N -0.026 120.247 120.400 -0.213 0.000 2.651 27 D HA 0.129 4.768 4.640 -0.002 0.000 0.280 27 D C -0.145 176.003 176.300 -0.253 0.000 1.496 27 D CA -0.328 53.564 54.000 -0.180 0.000 0.792 27 D CB -0.452 40.286 40.800 -0.102 0.000 1.144 27 D HN -0.013 nan 8.370 nan 0.000 0.470 28 A N 1.439 123.976 122.820 -0.472 0.000 2.386 28 A HA 0.563 4.882 4.320 -0.002 0.000 0.248 28 A C -2.383 174.966 177.584 -0.391 0.000 1.082 28 A CA -0.806 50.878 52.037 -0.587 0.000 0.789 28 A CB -0.020 18.153 19.000 -1.379 0.000 1.025 28 A HN 0.081 nan 8.150 nan 0.000 0.490 29 P HA 0.400 nan 4.420 nan 0.000 0.284 29 P C -0.385 176.916 177.300 0.002 0.000 1.253 29 P CA -0.180 62.875 63.100 -0.074 0.000 0.800 29 P CB 0.973 32.652 31.700 -0.034 0.000 0.961 30 A N 2.436 125.299 122.820 0.071 0.000 2.548 30 A HA 0.411 4.730 4.320 -0.002 0.000 0.247 30 A C 1.498 179.162 177.584 0.133 0.000 1.067 30 A CA 1.048 53.173 52.037 0.147 0.000 0.757 30 A CB -1.486 17.604 19.000 0.150 0.000 0.996 30 A HN 0.883 nan 8.150 nan 0.000 0.504 31 G N 1.714 110.616 108.800 0.170 0.000 2.284 31 G HA2 -0.190 3.769 3.960 -0.002 0.000 0.216 31 G HA3 -0.190 3.769 3.960 -0.002 0.000 0.216 31 G C 0.773 175.748 174.900 0.124 0.000 1.009 31 G CA 0.692 45.864 45.100 0.120 0.000 0.625 31 G HN 1.929 nan 8.290 nan 0.000 0.501 32 T N 0.201 114.856 114.554 0.168 0.000 2.640 32 T HA 0.465 4.814 4.350 -0.002 0.000 0.316 32 T C 0.182 175.008 174.700 0.211 0.000 1.036 32 T CA 0.613 62.814 62.100 0.167 0.000 1.009 32 T CB 0.691 69.647 68.868 0.146 0.000 1.017 32 T HN 0.375 nan 8.240 nan 0.000 0.530 33 N N -0.316 118.469 118.700 0.141 0.000 2.399 33 N HA 0.492 5.231 4.740 -0.002 0.000 0.295 33 N C -0.950 174.544 175.510 -0.027 0.000 1.048 33 N CA -0.777 52.274 53.050 0.001 0.000 0.886 33 N CB 0.551 39.021 38.487 -0.028 0.000 1.185 33 N HN 0.515 nan 8.380 nan 0.000 0.487 34 I N 1.321 121.648 120.570 -0.405 0.000 2.587 34 I HA 0.065 4.234 4.170 -0.002 0.000 0.284 34 I C 0.791 176.789 176.117 -0.198 0.000 1.134 34 I CA 0.541 61.551 61.300 -0.484 0.000 1.410 34 I CB -0.399 37.139 38.000 -0.770 0.000 1.392 34 I HN 0.606 nan 8.210 nan 0.000 0.545 35 T N 2.578 117.089 114.554 -0.072 0.000 2.896 35 T HA 0.754 5.103 4.350 -0.002 0.000 0.297 35 T C -0.859 173.819 174.700 -0.036 0.000 1.108 35 T CA -0.819 61.245 62.100 -0.061 0.000 1.004 35 T CB 1.480 70.333 68.868 -0.025 0.000 1.159 35 T HN 0.471 nan 8.240 nan 0.000 0.499 36 c N 2.203 120.777 118.600 -0.044 0.000 2.547 36 c HA 0.798 5.367 4.570 -0.002 0.000 0.313 36 c C 1.015 175.092 174.090 -0.021 0.000 1.191 36 c CA -0.763 55.552 56.329 -0.023 0.000 1.474 36 c CB 1.120 43.608 42.510 -0.037 0.000 2.081 36 c HN 1.212 nan 8.230 nan 0.000 0.476 37 T N 0.717 115.268 114.554 -0.005 0.000 2.855 37 T HA 0.509 4.858 4.350 -0.002 0.000 0.314 37 T C 0.870 175.562 174.700 -0.013 0.000 1.077 37 T CA 0.936 63.032 62.100 -0.007 0.000 1.095 37 T CB 0.396 69.265 68.868 0.002 0.000 0.987 37 T HN 2.278 nan 8.240 nan 0.000 0.546 38 G N 1.673 110.465 108.800 -0.013 0.000 2.547 38 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.271 38 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.271 38 G C 0.168 175.053 174.900 -0.025 0.000 1.209 38 G CA 0.270 45.362 45.100 -0.014 0.000 0.959 38 G HN 1.046 nan 8.290 nan 0.000 0.563 39 N N 0.990 119.672 118.700 -0.029 0.000 2.480 39 N HA 0.444 5.183 4.740 -0.002 0.000 0.281 39 N C 1.740 177.210 175.510 -0.067 0.000 1.381 39 N CA 0.580 53.602 53.050 -0.046 0.000 0.903 39 N CB 0.142 38.606 38.487 -0.039 0.000 1.274 39 N HN 0.804 nan 8.380 nan 0.000 0.505 40 A N 0.161 122.943 122.820 -0.064 0.000 1.917 40 A HA -0.160 4.159 4.320 -0.002 0.000 0.219 40 A C 1.332 178.845 177.584 -0.118 0.000 1.182 40 A CA 1.249 53.236 52.037 -0.084 0.000 0.633 40 A CB -0.455 18.513 19.000 -0.053 0.000 0.819 40 A HN 0.584 nan 8.150 nan 0.000 0.448 41 c N -3.954 114.572 118.600 -0.124 0.000 3.328 41 c HA 0.576 5.145 4.570 -0.002 0.000 0.230 41 c C -1.361 172.617 174.090 -0.187 0.000 1.232 41 c CA -1.527 54.694 56.329 -0.181 0.000 1.431 41 c CB 0.782 43.170 42.510 -0.203 0.000 1.818 41 c HN 0.315 nan 8.230 nan 0.000 0.484 42 P HA -0.124 nan 4.420 nan 0.000 0.214 42 P C 1.578 178.770 177.300 -0.179 0.000 1.162 42 P CA 1.914 64.927 63.100 -0.145 0.000 0.879 42 P CB 0.319 31.949 31.700 -0.115 0.000 0.786 43 E N 0.030 120.101 120.200 -0.215 0.000 2.049 43 E HA -0.126 4.223 4.350 -0.002 0.000 0.198 43 E C 2.249 178.675 176.600 -0.289 0.000 1.007 43 E CA 1.008 57.263 56.400 -0.242 0.000 0.809 43 E CB -1.468 28.059 29.700 -0.288 0.000 0.749 43 E HN 0.067 nan 8.360 nan 0.000 0.450 44 V N 1.436 121.107 119.914 -0.405 0.000 2.332 44 V HA -0.264 3.855 4.120 -0.002 0.000 0.248 44 V C 2.190 178.098 176.094 -0.311 0.000 1.055 44 V CA 2.106 64.103 62.300 -0.506 0.000 1.038 44 V CB -0.561 30.798 31.823 -0.773 0.000 0.651 44 V HN 0.272 nan 8.190 nan 0.000 0.450 45 E N -0.204 119.851 120.200 -0.241 0.000 2.106 45 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 45 E C 2.317 178.834 176.600 -0.138 0.000 0.984 45 E CA 0.991 57.289 56.400 -0.170 0.000 0.806 45 E CB -0.161 29.458 29.700 -0.134 0.000 0.750 45 E HN 0.511 nan 8.360 nan 0.000 0.458 46 K N 1.002 121.316 120.400 -0.142 0.000 2.057 46 K HA -0.076 4.243 4.320 -0.002 0.000 0.207 46 K C 0.883 177.417 176.600 -0.110 0.000 1.049 46 K CA 0.789 57.007 56.287 -0.116 0.000 0.931 46 K CB -0.026 32.402 32.500 -0.120 0.000 0.714 46 K HN 0.038 nan 8.250 nan 0.000 0.440 47 A N 1.442 124.184 122.820 -0.130 0.000 2.310 47 A HA -0.003 4.316 4.320 -0.002 0.000 0.260 47 A C -0.217 177.317 177.584 -0.084 0.000 1.112 47 A CA -0.119 51.856 52.037 -0.103 0.000 0.804 47 A CB 0.293 19.232 19.000 -0.102 0.000 1.081 47 A HN 0.352 nan 8.150 nan 0.000 0.499 48 D N 0.313 120.678 120.400 -0.058 0.000 2.631 48 D HA 0.452 5.091 4.640 -0.002 0.000 0.227 48 D C -0.259 176.017 176.300 -0.040 0.000 1.146 48 D CA 0.294 54.268 54.000 -0.044 0.000 1.009 48 D CB -0.392 40.393 40.800 -0.025 0.000 1.057 48 D HN 0.644 nan 8.370 nan 0.000 0.509 49 A N 2.338 125.116 122.820 -0.070 0.000 2.303 49 A HA 0.691 5.010 4.320 -0.002 0.000 0.320 49 A C 0.144 177.632 177.584 -0.160 0.000 1.192 49 A CA -0.595 51.400 52.037 -0.070 0.000 0.821 49 A CB 0.967 19.948 19.000 -0.031 0.000 1.188 49 A HN 0.424 nan 8.150 nan 0.000 0.492 50 T N -0.934 113.532 114.554 -0.147 0.000 2.906 50 T HA 0.702 5.051 4.350 -0.002 0.000 0.295 50 T C -0.550 174.036 174.700 -0.190 0.000 1.075 50 T CA -0.588 61.412 62.100 -0.167 0.000 1.005 50 T CB 0.735 69.590 68.868 -0.022 0.000 1.136 50 T HN 0.236 nan 8.240 nan 0.000 0.498 51 F N 1.771 121.706 119.950 -0.025 0.000 2.495 51 F HA 0.319 4.845 4.527 -0.002 0.000 0.365 51 F C 1.087 176.936 175.800 0.080 0.000 1.090 51 F CA -0.906 57.095 58.000 0.002 0.000 1.235 51 F CB 0.647 39.626 39.000 -0.035 0.000 1.119 51 F HN 0.342 nan 8.300 nan 0.000 0.562 52 L N 3.607 125.013 121.223 0.305 0.000 2.286 52 L HA 0.126 4.465 4.340 -0.002 0.000 0.203 52 L C -0.669 176.426 176.870 0.374 0.000 1.068 52 L CA 0.773 55.777 54.840 0.273 0.000 0.811 52 L CB -0.550 41.646 42.059 0.229 0.000 0.989 52 L HN 0.576 nan 8.230 nan 0.000 0.467 53 Y N -1.168 119.297 120.300 0.274 0.000 2.390 53 Y HA 0.493 5.042 4.550 -0.002 0.000 0.324 53 Y C -0.914 175.200 175.900 0.357 0.000 1.151 53 Y CA -1.354 56.907 58.100 0.270 0.000 1.053 53 Y CB 1.473 40.087 38.460 0.258 0.000 1.277 53 Y HN -0.211 nan 8.280 nan 0.000 0.432 54 S N 7.240 122.888 115.700 -0.087 0.000 2.456 54 S HA 0.788 5.257 4.470 -0.002 0.000 0.316 54 S C -1.302 173.045 174.600 -0.421 0.000 1.089 54 S CA -0.428 57.648 58.200 -0.206 0.000 1.101 54 S CB -0.176 62.850 63.200 -0.290 0.000 0.995 54 S HN 0.483 nan 8.310 nan 0.000 0.468 55 F N 2.151 121.839 119.950 -0.436 0.000 2.563 55 F HA 0.889 5.415 4.527 -0.002 0.000 0.316 55 F C -0.502 175.229 175.800 -0.115 0.000 1.076 55 F CA -1.033 56.752 58.000 -0.357 0.000 0.921 55 F CB 1.244 39.998 39.000 -0.410 0.000 1.209 55 F HN 0.526 nan 8.300 nan 0.000 0.462 56 E N 0.567 120.830 120.200 0.104 0.000 2.352 56 E HA 0.359 4.708 4.350 -0.002 0.000 0.280 56 E C -1.454 175.224 176.600 0.129 0.000 0.930 56 E CA -1.066 55.380 56.400 0.078 0.000 0.765 56 E CB 1.794 31.497 29.700 0.005 0.000 1.219 56 E HN 0.760 nan 8.360 nan 0.000 0.434 57 D N 0.986 121.467 120.400 0.135 0.000 2.737 57 D HA -0.156 4.483 4.640 -0.002 0.000 0.238 57 D C -1.364 175.015 176.300 0.131 0.000 1.157 57 D CA 1.213 55.285 54.000 0.121 0.000 0.694 57 D CB -0.934 39.918 40.800 0.087 0.000 1.021 57 D HN 0.425 nan 8.370 nan 0.000 0.420 58 S N -0.599 115.204 115.700 0.172 0.000 2.638 58 S HA 0.833 5.302 4.470 -0.002 0.000 0.298 58 S C 1.096 175.755 174.600 0.099 0.000 1.111 58 S CA -0.185 58.097 58.200 0.137 0.000 1.027 58 S CB 1.568 64.861 63.200 0.156 0.000 1.064 58 S HN 0.932 nan 8.310 nan 0.000 0.525 59 G N 0.807 109.639 108.800 0.052 0.000 2.602 59 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.306 59 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.306 59 G C 0.026 174.953 174.900 0.044 0.000 1.301 59 G CA 0.243 45.359 45.100 0.026 0.000 0.974 59 G HN 1.722 nan 8.290 nan 0.000 0.547 60 V N -2.632 117.307 119.914 0.042 0.000 2.483 60 V HA 0.813 4.932 4.120 -0.002 0.000 0.295 60 V C 1.219 177.360 176.094 0.078 0.000 1.035 60 V CA 0.672 63.002 62.300 0.050 0.000 0.896 60 V CB 0.716 32.558 31.823 0.031 0.000 0.986 60 V HN 3.012 nan 8.190 nan 0.000 0.447 61 G N 2.759 111.610 108.800 0.086 0.000 2.131 61 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.223 61 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.223 61 G C 0.172 175.149 174.900 0.128 0.000 0.990 61 G CA 0.557 45.722 45.100 0.109 0.000 0.671 61 G HN 2.119 nan 8.290 nan 0.000 0.521 62 D N -1.444 119.029 120.400 0.122 0.000 2.956 62 D HA -0.139 4.500 4.640 -0.002 0.000 0.240 62 D C 0.412 176.811 176.300 0.166 0.000 1.141 62 D CA 1.042 55.123 54.000 0.135 0.000 0.820 62 D CB -1.203 39.674 40.800 0.129 0.000 0.988 62 D HN 1.055 nan 8.370 nan 0.000 0.417 63 V N 2.322 122.356 119.914 0.200 0.000 2.439 63 V HA 0.426 4.545 4.120 -0.002 0.000 0.271 63 V C 1.098 177.448 176.094 0.428 0.000 1.040 63 V CA 0.416 62.894 62.300 0.297 0.000 1.002 63 V CB 1.433 33.437 31.823 0.302 0.000 1.000 63 V HN 0.448 nan 8.190 nan 0.000 0.477 64 T N 3.570 118.328 114.554 0.341 0.000 2.893 64 T HA 0.855 5.204 4.350 -0.002 0.000 0.293 64 T C 0.207 174.773 174.700 -0.223 0.000 1.027 64 T CA 0.090 62.239 62.100 0.081 0.000 0.988 64 T CB 1.972 70.858 68.868 0.030 0.000 1.043 64 T HN 1.139 nan 8.240 nan 0.000 0.461 65 G N 1.470 109.724 108.800 -0.911 0.000 2.333 65 G HA2 0.499 4.458 3.960 -0.002 0.000 0.288 65 G HA3 0.499 4.458 3.960 -0.002 0.000 0.288 65 G C -2.242 171.971 174.900 -1.145 0.000 1.286 65 G CA -0.666 43.881 45.100 -0.921 0.000 0.865 65 G HN 0.873 nan 8.290 nan 0.000 0.506 66 F N -1.853 117.741 119.950 -0.594 0.000 2.643 66 F HA 0.881 5.407 4.527 -0.002 0.000 0.314 66 F C -1.404 174.404 175.800 0.014 0.000 1.096 66 F CA -1.710 56.161 58.000 -0.215 0.000 0.953 66 F CB 1.914 40.991 39.000 0.128 0.000 1.345 66 F HN 0.596 nan 8.300 nan 0.000 0.468 67 L N 2.642 124.160 121.223 0.492 0.000 2.318 67 L HA 0.881 5.220 4.340 -0.002 0.000 0.277 67 L C -0.727 176.371 176.870 0.380 0.000 1.008 67 L CA -0.611 54.454 54.840 0.374 0.000 0.846 67 L CB 0.586 42.874 42.059 0.383 0.000 1.220 67 L HN 1.026 nan 8.230 nan 0.000 0.423 68 A N 5.168 128.176 122.820 0.314 0.000 2.337 68 A HA 0.679 4.998 4.320 -0.002 0.000 0.331 68 A C -1.332 176.313 177.584 0.101 0.000 1.137 68 A CA -0.647 51.482 52.037 0.153 0.000 0.807 68 A CB 1.259 20.325 19.000 0.111 0.000 1.250 68 A HN 0.682 nan 8.150 nan 0.000 0.468 69 L N 2.192 123.454 121.223 0.065 0.000 2.276 69 L HA 0.339 4.678 4.340 -0.002 0.000 0.286 69 L C -1.190 175.719 176.870 0.064 0.000 1.024 69 L CA -0.376 54.504 54.840 0.065 0.000 0.826 69 L CB 1.139 43.203 42.059 0.009 0.000 1.211 69 L HN 0.803 nan 8.230 nan 0.000 0.422 70 D N 3.564 124.020 120.400 0.093 0.000 2.412 70 D HA 0.164 4.803 4.640 -0.002 0.000 0.224 70 D C 0.624 176.941 176.300 0.028 0.000 1.093 70 D CA -0.151 53.884 54.000 0.059 0.000 0.850 70 D CB 0.915 41.763 40.800 0.080 0.000 1.046 70 D HN 0.543 nan 8.370 nan 0.000 0.507 71 N N 1.341 120.069 118.700 0.047 0.000 2.300 71 N HA -0.095 4.644 4.740 -0.002 0.000 0.179 71 N C 1.301 176.783 175.510 -0.047 0.000 1.016 71 N CA 0.813 53.904 53.050 0.068 0.000 0.876 71 N CB 0.398 38.934 38.487 0.083 0.000 0.979 71 N HN 0.344 nan 8.380 nan 0.000 0.432 72 T N 0.815 115.335 114.554 -0.056 0.000 2.652 72 T HA -0.093 4.256 4.350 -0.002 0.000 0.267 72 T C 1.139 175.766 174.700 -0.122 0.000 1.039 72 T CA 1.366 63.420 62.100 -0.077 0.000 1.153 72 T CB -0.293 68.532 68.868 -0.071 0.000 0.863 72 T HN 0.320 nan 8.240 nan 0.000 0.428 73 N N 0.388 119.002 118.700 -0.143 0.000 2.280 73 N HA 0.118 4.857 4.740 -0.002 0.000 0.192 73 N C -0.613 174.722 175.510 -0.291 0.000 1.109 73 N CA -0.091 52.857 53.050 -0.169 0.000 0.855 73 N CB 0.212 38.626 38.487 -0.123 0.000 0.974 73 N HN 0.009 nan 8.380 nan 0.000 0.482 74 K N 0.410 120.486 120.400 -0.540 0.000 3.939 74 K HA -0.160 4.159 4.320 -0.002 0.000 0.281 74 K C -1.299 174.833 176.600 -0.781 0.000 0.981 74 K CA 0.463 55.992 56.287 -1.263 0.000 0.833 74 K CB -1.418 30.606 32.500 -0.793 0.000 1.501 74 K HN 0.140 nan 8.250 nan 0.000 0.445 75 L N 0.984 121.944 121.223 -0.439 0.000 2.445 75 L HA 0.553 4.892 4.340 -0.002 0.000 0.262 75 L C -0.164 176.793 176.870 0.144 0.000 0.974 75 L CA -0.551 54.267 54.840 -0.037 0.000 0.822 75 L CB 1.934 43.989 42.059 -0.007 0.000 1.339 75 L HN 0.301 nan 8.230 nan 0.000 0.409 76 I N 3.700 124.360 120.570 0.149 0.000 2.371 76 I HA 0.407 4.576 4.170 -0.002 0.000 0.282 76 I C -0.721 175.444 176.117 0.081 0.000 1.031 76 I CA -0.596 60.782 61.300 0.130 0.000 1.180 76 I CB 1.359 39.439 38.000 0.133 0.000 1.336 76 I HN 0.141 nan 8.210 nan 0.000 0.467 77 V N 6.982 126.907 119.914 0.018 0.000 2.427 77 V HA 0.361 4.480 4.120 -0.002 0.000 0.286 77 V C -0.283 175.796 176.094 -0.025 0.000 1.034 77 V CA -0.713 61.549 62.300 -0.064 0.000 0.893 77 V CB 1.951 33.540 31.823 -0.391 0.000 0.982 77 V HN 0.410 nan 8.190 nan 0.000 0.452 78 L N 4.689 125.893 121.223 -0.031 0.000 2.295 78 L HA 0.637 4.976 4.340 -0.002 0.000 0.281 78 L C -0.020 176.576 176.870 -0.456 0.000 1.018 78 L CA 0.460 55.148 54.840 -0.254 0.000 0.841 78 L CB 1.477 43.283 42.059 -0.421 0.000 1.218 78 L HN 0.654 nan 8.230 nan 0.000 0.424 79 S N 4.779 120.093 115.700 -0.644 0.000 2.451 79 S HA 0.663 5.132 4.470 -0.002 0.000 0.301 79 S C -0.819 173.369 174.600 -0.686 0.000 1.116 79 S CA -0.370 57.450 58.200 -0.634 0.000 1.093 79 S CB 0.300 62.935 63.200 -0.941 0.000 1.017 79 S HN 0.424 nan 8.310 nan 0.000 0.482 80 F N 3.789 123.602 119.950 -0.227 0.000 2.427 80 F HA 0.478 5.004 4.527 -0.002 0.000 0.346 80 F C 0.924 176.583 175.800 -0.235 0.000 1.120 80 F CA -0.984 56.913 58.000 -0.172 0.000 1.033 80 F CB 1.014 39.976 39.000 -0.064 0.000 1.126 80 F HN 0.383 nan 8.300 nan 0.000 0.462 81 R N 2.147 122.579 120.500 -0.113 0.000 2.537 81 R HA 0.197 4.536 4.340 -0.002 0.000 0.280 81 R C 0.512 176.628 176.300 -0.308 0.000 1.058 81 R CA 0.163 56.041 56.100 -0.371 0.000 1.057 81 R CB 0.646 30.764 30.300 -0.303 0.000 0.973 81 R HN 0.891 nan 8.270 nan 0.000 0.438 82 G N 1.640 110.114 108.800 -0.542 0.000 2.468 82 G HA2 0.003 3.962 3.960 -0.002 0.000 0.264 82 G HA3 0.003 3.962 3.960 -0.002 0.000 0.264 82 G C -0.778 174.182 174.900 0.099 0.000 1.460 82 G CA -0.478 44.590 45.100 -0.054 0.000 1.060 82 G HN 0.671 nan 8.290 nan 0.000 0.543 83 S N -1.189 114.698 115.700 0.312 0.000 2.513 83 S HA 0.538 5.007 4.470 -0.002 0.000 0.276 83 S C 0.515 175.343 174.600 0.379 0.000 1.254 83 S CA -0.478 57.922 58.200 0.332 0.000 1.053 83 S CB 2.354 65.791 63.200 0.396 0.000 0.958 83 S HN 0.706 nan 8.310 nan 0.000 0.491 84 R N 1.984 122.660 120.500 0.293 0.000 3.718 84 R HA 0.173 4.512 4.340 -0.002 0.000 0.136 84 R C 0.609 177.022 176.300 0.189 0.000 0.698 84 R CA 0.860 57.111 56.100 0.252 0.000 1.110 84 R CB -0.447 30.001 30.300 0.247 0.000 1.594 84 R HN 0.729 nan 8.270 nan 0.000 0.490 85 S N -0.136 115.673 115.700 0.180 0.000 2.641 85 S HA 0.214 4.683 4.470 -0.002 0.000 0.261 85 S C 1.495 176.215 174.600 0.200 0.000 1.257 85 S CA -0.424 57.870 58.200 0.156 0.000 0.983 85 S CB 0.492 63.775 63.200 0.139 0.000 0.990 85 S HN 0.248 nan 8.310 nan 0.000 0.572 86 I N 0.690 121.364 120.570 0.174 0.000 2.439 86 I HA -0.088 4.081 4.170 -0.002 0.000 0.251 86 I C 2.301 178.567 176.117 0.249 0.000 1.139 86 I CA 1.063 62.496 61.300 0.222 0.000 1.438 86 I CB -0.415 37.677 38.000 0.152 0.000 1.085 86 I HN 0.652 nan 8.210 nan 0.000 0.427 87 E N 0.851 121.162 120.200 0.184 0.000 2.106 87 E HA -0.168 4.181 4.350 -0.002 0.000 0.192 87 E C 1.752 178.457 176.600 0.175 0.000 0.984 87 E CA 1.126 57.620 56.400 0.157 0.000 0.806 87 E CB -0.322 29.451 29.700 0.121 0.000 0.750 87 E HN 0.479 nan 8.360 nan 0.000 0.458 88 N N -0.578 118.247 118.700 0.208 0.000 2.061 88 N HA -0.205 4.534 4.740 -0.002 0.000 0.193 88 N C 1.389 177.038 175.510 0.232 0.000 1.030 88 N CA 1.116 54.299 53.050 0.221 0.000 0.856 88 N CB -0.233 38.404 38.487 0.249 0.000 1.023 88 N HN 0.197 nan 8.380 nan 0.000 0.424 89 W N 1.640 123.014 121.300 0.124 0.000 2.358 89 W HA -0.036 4.623 4.660 -0.002 0.000 0.303 89 W C 1.858 178.445 176.519 0.112 0.000 1.208 89 W CA 0.765 58.181 57.345 0.119 0.000 1.274 89 W CB -0.170 29.351 29.460 0.102 0.000 1.138 89 W HN 0.043 nan 8.180 nan 0.000 0.515 90 I N -0.138 120.519 120.570 0.145 0.000 2.202 90 I HA -0.150 4.019 4.170 -0.002 0.000 0.242 90 I C 2.588 178.673 176.117 -0.053 0.000 1.091 90 I CA 1.838 63.157 61.300 0.031 0.000 1.368 90 I CB -2.063 35.993 38.000 0.092 0.000 1.058 90 I HN 0.098 nan 8.210 nan 0.000 0.410 91 G N 1.063 109.869 108.800 0.010 0.000 2.469 91 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.220 91 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.220 91 G C 1.486 176.387 174.900 0.002 0.000 1.136 91 G CA 1.043 46.158 45.100 0.024 0.000 0.759 91 G HN 0.494 nan 8.290 nan 0.000 0.562 92 N N -0.053 118.620 118.700 -0.045 0.000 2.289 92 N HA 0.012 4.751 4.740 -0.002 0.000 0.184 92 N C 1.896 177.361 175.510 -0.076 0.000 1.016 92 N CA 0.299 53.310 53.050 -0.065 0.000 0.872 92 N CB -0.129 38.251 38.487 -0.178 0.000 0.973 92 N HN 0.270 nan 8.380 nan 0.000 0.433 93 L N 0.489 121.604 121.223 -0.179 0.000 2.552 93 L HA 0.032 4.371 4.340 -0.002 0.000 0.227 93 L C 0.214 177.044 176.870 -0.068 0.000 1.146 93 L CA 0.250 55.059 54.840 -0.051 0.000 0.858 93 L CB -0.240 41.706 42.059 -0.188 0.000 0.969 93 L HN 0.152 nan 8.230 nan 0.000 0.451 94 N N 1.285 119.862 118.700 -0.204 0.000 2.739 94 N HA 0.033 4.772 4.740 -0.002 0.000 0.266 94 N C 0.467 175.612 175.510 -0.609 0.000 1.168 94 N CA 0.013 52.833 53.050 -0.384 0.000 1.055 94 N CB 0.354 38.654 38.487 -0.312 0.000 1.393 94 N HN 0.310 nan 8.380 nan 0.000 0.514 95 F N -0.404 119.319 119.950 -0.379 0.000 2.727 95 F HA 0.182 4.708 4.527 -0.002 0.000 0.302 95 F C 0.747 176.491 175.800 -0.093 0.000 1.097 95 F CA -1.062 56.748 58.000 -0.317 0.000 1.330 95 F CB -0.108 38.879 39.000 -0.022 0.000 1.084 95 F HN 0.030 nan 8.300 nan 0.000 0.578 96 D N 2.884 123.064 120.400 -0.367 0.000 2.458 96 D HA -0.031 4.608 4.640 -0.002 0.000 0.243 96 D C -0.147 176.080 176.300 -0.121 0.000 1.146 96 D CA -0.071 53.801 54.000 -0.213 0.000 0.877 96 D CB 1.532 42.145 40.800 -0.310 0.000 1.176 96 D HN 0.307 nan 8.370 nan 0.000 0.461 97 L N 2.161 123.340 121.223 -0.073 0.000 2.456 97 L HA 0.108 4.447 4.340 -0.002 0.000 0.277 97 L C 1.206 178.008 176.870 -0.114 0.000 1.124 97 L CA -0.012 54.762 54.840 -0.110 0.000 0.880 97 L CB 0.214 42.163 42.059 -0.183 0.000 1.192 97 L HN 0.319 nan 8.230 nan 0.000 0.463 98 K N 2.331 122.670 120.400 -0.102 0.000 2.098 98 K HA 0.282 4.601 4.320 -0.002 0.000 0.257 98 K C -0.506 176.029 176.600 -0.108 0.000 0.999 98 K CA -0.766 55.462 56.287 -0.098 0.000 0.924 98 K CB 0.892 33.343 32.500 -0.081 0.000 1.028 98 K HN 0.393 nan 8.250 nan 0.000 0.466 99 E N 2.493 122.630 120.200 -0.106 0.000 2.167 99 E HA 0.188 4.537 4.350 -0.002 0.000 0.284 99 E C -0.487 176.033 176.600 -0.134 0.000 1.016 99 E CA -0.131 56.196 56.400 -0.122 0.000 0.817 99 E CB 0.563 30.203 29.700 -0.099 0.000 1.080 99 E HN 0.456 nan 8.360 nan 0.000 0.397 100 I N -0.405 120.049 120.570 -0.194 0.000 2.934 100 I HA 0.373 4.542 4.170 -0.002 0.000 0.312 100 I C 0.227 176.203 176.117 -0.235 0.000 1.342 100 I CA -0.620 60.551 61.300 -0.215 0.000 0.946 100 I CB 0.405 38.223 38.000 -0.304 0.000 2.034 100 I HN 0.171 nan 8.210 nan 0.000 0.604 101 N N 3.147 121.746 118.700 -0.167 0.000 2.166 101 N HA -0.201 4.538 4.740 -0.002 0.000 0.186 101 N C 1.358 176.786 175.510 -0.138 0.000 1.019 101 N CA 2.041 55.001 53.050 -0.151 0.000 0.856 101 N CB -0.079 38.346 38.487 -0.104 0.000 0.993 101 N HN 0.721 nan 8.380 nan 0.000 0.426 102 D N 1.850 122.189 120.400 -0.103 0.000 2.126 102 D HA -0.200 4.439 4.640 -0.002 0.000 0.190 102 D C 1.926 178.173 176.300 -0.087 0.000 1.001 102 D CA 1.063 55.022 54.000 -0.069 0.000 0.841 102 D CB -0.815 39.964 40.800 -0.034 0.000 0.949 102 D HN 0.193 nan 8.370 nan 0.000 0.446 103 I N 0.737 121.234 120.570 -0.122 0.000 2.076 103 I HA -0.130 4.039 4.170 -0.002 0.000 0.237 103 I C 1.307 177.201 176.117 -0.371 0.000 1.059 103 I CA 1.104 62.300 61.300 -0.173 0.000 1.317 103 I CB -1.253 36.628 38.000 -0.199 0.000 1.037 103 I HN 0.337 nan 8.210 nan 0.000 0.398 104 C N -1.445 117.587 119.300 -0.447 0.000 3.239 104 C HA 0.572 5.031 4.460 -0.002 0.000 0.329 104 C C 0.073 174.895 174.990 -0.281 0.000 1.252 104 C CA -1.152 57.572 59.018 -0.491 0.000 1.323 104 C CB 1.034 28.198 27.740 -0.958 0.000 1.663 104 C HN 0.235 nan 8.230 nan 0.000 0.487 105 S N 0.943 116.538 115.700 -0.175 0.000 2.510 105 S HA 0.517 4.986 4.470 -0.002 0.000 0.279 105 S C 1.295 175.842 174.600 -0.089 0.000 1.284 105 S CA 1.050 59.185 58.200 -0.108 0.000 1.059 105 S CB 0.555 63.719 63.200 -0.061 0.000 0.901 105 S HN 2.449 nan 8.310 nan 0.000 0.491 106 G N 1.801 110.548 108.800 -0.088 0.000 2.299 106 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.237 106 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.237 106 G C 0.423 175.269 174.900 -0.090 0.000 1.027 106 G CA -0.086 44.973 45.100 -0.068 0.000 0.619 106 G HN 0.774 nan 8.290 nan 0.000 0.513 107 C N 2.103 121.321 119.300 -0.137 0.000 2.634 107 C HA 0.565 5.024 4.460 -0.002 0.000 0.418 107 C C 1.041 175.883 174.990 -0.245 0.000 1.373 107 C CA 0.132 59.033 59.018 -0.194 0.000 1.756 107 C CB -0.368 27.155 27.740 -0.360 0.000 2.589 107 C HN 0.504 nan 8.230 nan 0.000 0.602 108 R N 1.540 121.917 120.500 -0.205 0.000 2.534 108 R HA 0.587 4.926 4.340 -0.002 0.000 0.301 108 R C 0.096 176.284 176.300 -0.187 0.000 0.961 108 R CA -0.065 55.918 56.100 -0.196 0.000 0.871 108 R CB 1.843 32.055 30.300 -0.147 0.000 1.170 108 R HN 0.909 nan 8.270 nan 0.000 0.446 109 G N 0.622 109.322 108.800 -0.166 0.000 2.432 109 G HA2 0.119 4.078 3.960 -0.002 0.000 0.331 109 G HA3 0.119 4.078 3.960 -0.002 0.000 0.331 109 G C -0.967 174.008 174.900 0.124 0.000 1.170 109 G CA -0.398 44.703 45.100 0.002 0.000 0.943 109 G HN 0.620 nan 8.290 nan 0.000 0.483 110 H N 1.338 120.537 119.070 0.214 0.000 3.094 110 H HA -0.063 4.492 4.556 -0.002 0.000 0.320 110 H C 0.869 176.215 175.328 0.030 0.000 1.000 110 H CA 0.519 56.689 56.048 0.203 0.000 1.413 110 H CB 0.943 30.806 29.762 0.170 0.000 1.405 110 H HN 0.619 nan 8.280 nan 0.000 0.586 111 D N 3.958 124.200 120.400 -0.262 0.000 2.120 111 D HA -0.148 4.491 4.640 -0.002 0.000 0.191 111 D C 2.109 178.360 176.300 -0.081 0.000 0.994 111 D CA 1.947 55.833 54.000 -0.190 0.000 0.838 111 D CB -0.578 40.056 40.800 -0.276 0.000 0.976 111 D HN 0.873 nan 8.370 nan 0.000 0.447 112 G N -0.315 108.378 108.800 -0.179 0.000 2.476 112 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.218 112 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.218 112 G C 1.640 176.688 174.900 0.247 0.000 1.164 112 G CA 0.941 46.050 45.100 0.015 0.000 0.768 112 G HN 0.224 nan 8.290 nan 0.000 0.560 113 F N 1.881 122.075 119.950 0.405 0.000 2.069 113 F HA -0.076 4.450 4.527 -0.002 0.000 0.298 113 F C 3.107 179.027 175.800 0.200 0.000 1.113 113 F CA 1.417 59.543 58.000 0.210 0.000 1.214 113 F CB -1.431 37.641 39.000 0.119 0.000 0.978 113 F HN 0.110 nan 8.300 nan 0.000 0.474 114 T N -0.514 114.278 114.554 0.396 0.000 2.652 114 T HA -0.186 4.163 4.350 -0.002 0.000 0.267 114 T C 2.199 177.030 174.700 0.218 0.000 1.039 114 T CA 1.786 64.059 62.100 0.289 0.000 1.153 114 T CB -0.834 68.139 68.868 0.174 0.000 0.863 114 T HN 0.214 nan 8.240 nan 0.000 0.428 115 S N 1.999 117.782 115.700 0.139 0.000 2.359 115 S HA -0.131 4.338 4.470 -0.002 0.000 0.224 115 S C 2.510 177.160 174.600 0.083 0.000 1.035 115 S CA 1.282 59.526 58.200 0.074 0.000 1.018 115 S CB -0.664 62.556 63.200 0.033 0.000 0.876 115 S HN 0.468 nan 8.310 nan 0.000 0.448 116 S N 0.840 116.623 115.700 0.139 0.000 2.353 116 S HA -0.154 4.315 4.470 -0.002 0.000 0.222 116 S C 1.383 176.062 174.600 0.132 0.000 1.035 116 S CA 1.322 59.602 58.200 0.133 0.000 1.025 116 S CB -0.589 62.716 63.200 0.176 0.000 0.902 116 S HN 0.763 nan 8.310 nan 0.000 0.440 117 W N 2.392 123.703 121.300 0.018 0.000 2.333 117 W HA -0.171 4.488 4.660 -0.002 0.000 0.316 117 W C 2.226 178.757 176.519 0.021 0.000 1.215 117 W CA 1.371 58.711 57.345 -0.007 0.000 1.278 117 W CB -0.407 29.052 29.460 -0.001 0.000 1.154 117 W HN 0.208 nan 8.180 nan 0.000 0.486 118 R N 0.799 121.175 120.500 -0.207 0.000 2.127 118 R HA -0.191 4.148 4.340 -0.002 0.000 0.238 118 R C 2.622 178.739 176.300 -0.304 0.000 1.134 118 R CA 2.367 58.276 56.100 -0.318 0.000 0.975 118 R CB -0.502 29.747 30.300 -0.085 0.000 0.865 118 R HN 0.242 nan 8.270 nan 0.000 0.447 119 S N -1.439 114.145 115.700 -0.193 0.000 2.515 119 S HA -0.021 4.448 4.470 -0.002 0.000 0.231 119 S C 1.496 175.988 174.600 -0.181 0.000 0.987 119 S CA 0.753 58.868 58.200 -0.141 0.000 0.936 119 S CB 0.772 63.938 63.200 -0.057 0.000 0.766 119 S HN 0.153 nan 8.310 nan 0.000 0.528 120 V N -0.369 119.362 119.914 -0.304 0.000 3.392 120 V HA 0.491 4.610 4.120 -0.002 0.000 0.294 120 V C 2.034 177.814 176.094 -0.523 0.000 1.561 120 V CA 0.417 62.539 62.300 -0.297 0.000 1.056 120 V CB 0.097 31.829 31.823 -0.152 0.000 0.882 120 V HN 0.476 nan 8.190 nan 0.000 0.440 121 A N 0.373 122.630 122.820 -0.939 0.000 1.892 121 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 121 A C 1.778 179.084 177.584 -0.464 0.000 1.188 121 A CA 2.588 53.880 52.037 -1.241 0.000 0.631 121 A CB -0.498 17.718 19.000 -1.306 0.000 0.822 121 A HN 0.570 nan 8.150 nan 0.000 0.447 122 D N -0.659 119.567 120.400 -0.289 0.000 2.077 122 D HA -0.097 4.542 4.640 -0.002 0.000 0.193 122 D C 2.129 178.362 176.300 -0.111 0.000 0.989 122 D CA 1.976 55.893 54.000 -0.138 0.000 0.831 122 D CB -1.129 39.606 40.800 -0.109 0.000 0.979 122 D HN 0.388 nan 8.370 nan 0.000 0.449 123 T N 1.595 116.067 114.554 -0.137 0.000 2.594 123 T HA -0.207 4.142 4.350 -0.002 0.000 0.266 123 T C 1.881 176.497 174.700 -0.140 0.000 1.070 123 T CA 1.060 63.075 62.100 -0.142 0.000 1.166 123 T CB -0.445 68.340 68.868 -0.137 0.000 0.862 123 T HN -0.014 nan 8.240 nan 0.000 0.436 124 L N 0.917 122.072 121.223 -0.114 0.000 2.027 124 L HA 0.036 4.375 4.340 -0.002 0.000 0.206 124 L C 2.595 179.521 176.870 0.094 0.000 1.074 124 L CA 1.537 56.370 54.840 -0.012 0.000 0.745 124 L CB -1.089 41.006 42.059 0.060 0.000 0.898 124 L HN 0.227 nan 8.230 nan 0.000 0.433 125 R N -0.620 119.965 120.500 0.142 0.000 2.113 125 R HA -0.259 4.080 4.340 -0.002 0.000 0.244 125 R C 2.279 178.670 176.300 0.152 0.000 1.142 125 R CA 2.139 58.376 56.100 0.229 0.000 0.953 125 R CB -0.351 30.076 30.300 0.212 0.000 0.860 125 R HN 0.481 nan 8.270 nan 0.000 0.438 126 Q N 0.029 119.864 119.800 0.059 0.000 2.124 126 Q HA -0.149 4.190 4.340 -0.002 0.000 0.202 126 Q C 1.683 177.679 176.000 -0.006 0.000 0.977 126 Q CA 1.327 57.143 55.803 0.022 0.000 0.850 126 Q CB 0.155 28.880 28.738 -0.022 0.000 0.901 126 Q HN 0.281 nan 8.270 nan 0.000 0.429 127 K N -0.130 120.245 120.400 -0.042 0.000 2.097 127 K HA -0.078 4.241 4.320 -0.002 0.000 0.205 127 K C 2.163 178.777 176.600 0.024 0.000 1.050 127 K CA 1.023 57.277 56.287 -0.056 0.000 0.938 127 K CB -0.287 32.133 32.500 -0.135 0.000 0.718 127 K HN 0.135 nan 8.250 nan 0.000 0.442 128 V N 1.885 121.841 119.914 0.071 0.000 2.295 128 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 128 V C 2.189 178.261 176.094 -0.036 0.000 1.049 128 V CA 1.751 64.093 62.300 0.070 0.000 1.024 128 V CB -0.517 31.421 31.823 0.191 0.000 0.648 128 V HN 0.350 nan 8.190 nan 0.000 0.447 129 E N 0.126 120.332 120.200 0.010 0.000 2.110 129 E HA -0.236 4.113 4.350 -0.002 0.000 0.193 129 E C 1.968 178.561 176.600 -0.012 0.000 0.988 129 E CA 1.484 57.887 56.400 0.006 0.000 0.804 129 E CB -0.223 29.556 29.700 0.132 0.000 0.745 129 E HN 0.635 nan 8.360 nan 0.000 0.458 130 D N 0.641 121.036 120.400 -0.007 0.000 2.117 130 D HA -0.136 4.503 4.640 -0.002 0.000 0.197 130 D C 1.911 178.192 176.300 -0.032 0.000 0.987 130 D CA 1.229 55.216 54.000 -0.020 0.000 0.829 130 D CB -0.364 40.424 40.800 -0.020 0.000 0.961 130 D HN 0.157 nan 8.370 nan 0.000 0.460 131 A N 0.885 123.699 122.820 -0.009 0.000 1.865 131 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 131 A C 2.574 180.152 177.584 -0.009 0.000 1.191 131 A CA 1.604 53.657 52.037 0.027 0.000 0.623 131 A CB -0.973 18.066 19.000 0.065 0.000 0.826 131 A HN 0.151 nan 8.150 nan 0.000 0.444 132 V N -0.103 119.769 119.914 -0.070 0.000 2.332 132 V HA -0.288 3.831 4.120 -0.002 0.000 0.248 132 V C 2.663 178.717 176.094 -0.066 0.000 1.055 132 V CA 2.422 64.667 62.300 -0.092 0.000 1.038 132 V CB -0.808 30.864 31.823 -0.251 0.000 0.651 132 V HN 0.662 nan 8.190 nan 0.000 0.450 133 R N 0.103 120.563 120.500 -0.067 0.000 2.096 133 R HA -0.186 4.153 4.340 -0.002 0.000 0.240 133 R C 2.359 178.577 176.300 -0.136 0.000 1.139 133 R CA 2.164 58.225 56.100 -0.066 0.000 0.952 133 R CB -0.178 30.092 30.300 -0.049 0.000 0.854 133 R HN 0.552 nan 8.270 nan 0.000 0.436 134 E N -1.011 119.049 120.200 -0.233 0.000 2.299 134 E HA -0.033 4.316 4.350 -0.002 0.000 0.193 134 E C -0.052 176.077 176.600 -0.784 0.000 0.998 134 E CA 0.689 56.805 56.400 -0.474 0.000 0.851 134 E CB 0.113 29.479 29.700 -0.557 0.000 0.795 134 E HN 0.522 nan 8.360 nan 0.000 0.492 135 H N -1.058 117.899 119.070 -0.188 0.000 2.511 135 H HA 0.204 4.759 4.556 -0.002 0.000 0.228 135 H C -2.136 173.124 175.328 -0.114 0.000 1.424 135 H CA -1.703 54.157 56.048 -0.314 0.000 1.321 135 H CB 0.959 30.248 29.762 -0.788 0.000 1.720 135 H HN 0.211 nan 8.280 nan 0.000 0.512 136 P HA -0.132 nan 4.420 nan 0.000 0.228 136 P C 0.858 178.229 177.300 0.118 0.000 1.151 136 P CA 1.078 64.213 63.100 0.058 0.000 0.770 136 P CB 0.442 32.160 31.700 0.030 0.000 0.786 137 D N -2.416 118.090 120.400 0.176 0.000 2.346 137 D HA -0.080 4.559 4.640 -0.002 0.000 0.206 137 D C 0.604 177.082 176.300 0.296 0.000 1.001 137 D CA -0.052 54.073 54.000 0.209 0.000 0.871 137 D CB -0.778 40.144 40.800 0.204 0.000 0.943 137 D HN 0.072 nan 8.370 nan 0.000 0.518 138 Y N 1.900 122.243 120.300 0.072 0.000 2.426 138 Y HA 0.185 4.734 4.550 -0.002 0.000 0.344 138 Y C 1.254 177.180 175.900 0.044 0.000 1.256 138 Y CA -0.950 57.182 58.100 0.053 0.000 1.451 138 Y CB 0.472 38.965 38.460 0.055 0.000 1.342 138 Y HN -0.125 nan 8.280 nan 0.000 0.600 139 R N 1.364 121.935 120.500 0.118 0.000 2.368 139 R HA 0.604 4.943 4.340 -0.002 0.000 0.302 139 R C -1.840 174.506 176.300 0.076 0.000 1.002 139 R CA -0.582 55.569 56.100 0.086 0.000 0.929 139 R CB 0.749 31.089 30.300 0.066 0.000 1.073 139 R HN 0.464 nan 8.270 nan 0.000 0.464 140 V N 5.496 125.434 119.914 0.039 0.000 2.385 140 V HA 0.270 4.389 4.120 -0.002 0.000 0.269 140 V C -0.319 175.735 176.094 -0.067 0.000 1.043 140 V CA -0.549 61.746 62.300 -0.008 0.000 0.906 140 V CB 1.211 32.988 31.823 -0.077 0.000 0.995 140 V HN 0.523 nan 8.190 nan 0.000 0.467 141 V N 5.306 125.202 119.914 -0.029 0.000 2.487 141 V HA 0.535 4.654 4.120 -0.002 0.000 0.298 141 V C -0.630 175.526 176.094 0.104 0.000 1.028 141 V CA -0.644 61.602 62.300 -0.091 0.000 0.860 141 V CB 1.733 33.346 31.823 -0.350 0.000 0.991 141 V HN 0.560 nan 8.190 nan 0.000 0.427 142 F N 2.338 122.238 119.950 -0.085 0.000 2.415 142 F HA 0.782 5.308 4.527 -0.002 0.000 0.348 142 F C 0.532 176.314 175.800 -0.030 0.000 1.119 142 F CA -0.639 57.327 58.000 -0.058 0.000 1.069 142 F CB 1.810 40.809 39.000 -0.002 0.000 1.124 142 F HN 0.548 nan 8.300 nan 0.000 0.472 143 T N 0.928 115.571 114.554 0.148 0.000 2.841 143 T HA 0.880 5.229 4.350 -0.002 0.000 0.296 143 T C -0.623 174.187 174.700 0.183 0.000 1.166 143 T CA -0.271 61.937 62.100 0.181 0.000 1.007 143 T CB 1.977 70.977 68.868 0.220 0.000 1.253 143 T HN 0.991 nan 8.240 nan 0.000 0.511 144 G N 0.861 109.815 108.800 0.256 0.000 2.316 144 G HA2 0.377 4.336 3.960 -0.002 0.000 0.296 144 G HA3 0.377 4.336 3.960 -0.002 0.000 0.296 144 G C -2.056 173.031 174.900 0.312 0.000 1.399 144 G CA -0.698 44.542 45.100 0.233 0.000 0.833 144 G HN 0.944 nan 8.290 nan 0.000 0.565 145 H N 0.320 119.478 119.070 0.147 0.000 2.529 145 H HA 0.642 5.197 4.556 -0.002 0.000 0.348 145 H C 0.783 176.179 175.328 0.114 0.000 1.079 145 H CA 0.738 56.859 56.048 0.122 0.000 1.198 145 H CB 1.885 31.750 29.762 0.172 0.000 1.521 145 H HN 1.515 nan 8.280 nan 0.000 0.514 146 S N 2.935 118.417 115.700 -0.365 0.000 4.140 146 S HA -0.352 4.117 4.470 -0.002 0.000 0.618 146 S C 1.474 175.997 174.600 -0.129 0.000 1.896 146 S CA 1.708 59.789 58.200 -0.199 0.000 4.240 146 S CB -1.377 61.739 63.200 -0.140 0.000 0.208 146 S HN 0.690 nan 8.310 nan 0.000 0.487 147 L N 2.909 124.088 121.223 -0.074 0.000 2.046 147 L HA 0.228 4.567 4.340 -0.002 0.000 0.208 147 L C 2.537 179.254 176.870 -0.255 0.000 1.077 147 L CA 3.176 57.901 54.840 -0.191 0.000 0.747 147 L CB -1.433 40.627 42.059 0.003 0.000 0.896 147 L HN 0.797 nan 8.230 nan 0.000 0.432 148 G N -0.791 107.949 108.800 -0.099 0.000 2.440 148 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 148 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 148 G C 1.497 176.376 174.900 -0.035 0.000 1.154 148 G CA 0.630 45.716 45.100 -0.024 0.000 0.767 148 G HN 0.631 nan 8.290 nan 0.000 0.552 149 G N 1.013 109.778 108.800 -0.057 0.000 2.402 149 G HA2 0.074 4.033 3.960 -0.002 0.000 0.216 149 G HA3 0.074 4.033 3.960 -0.002 0.000 0.216 149 G C 2.062 176.852 174.900 -0.183 0.000 1.162 149 G CA 1.486 46.546 45.100 -0.068 0.000 0.777 149 G HN 0.638 nan 8.290 nan 0.000 0.539 150 A N 0.778 123.386 122.820 -0.352 0.000 1.865 150 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 150 A C 2.448 179.772 177.584 -0.434 0.000 1.191 150 A CA 1.421 53.142 52.037 -0.527 0.000 0.623 150 A CB -0.547 17.686 19.000 -1.279 0.000 0.826 150 A HN 0.345 nan 8.150 nan 0.000 0.444 151 L N -0.929 119.997 121.223 -0.496 0.000 1.970 151 L HA -0.267 4.072 4.340 -0.002 0.000 0.212 151 L C 3.198 179.749 176.870 -0.532 0.000 1.071 151 L CA 1.405 55.893 54.840 -0.587 0.000 0.751 151 L CB -0.824 40.656 42.059 -0.965 0.000 0.889 151 L HN 0.489 nan 8.230 nan 0.000 0.432 152 A N -0.272 122.406 122.820 -0.237 0.000 1.884 152 A HA -0.274 4.045 4.320 -0.002 0.000 0.219 152 A C 2.324 179.906 177.584 -0.003 0.000 1.197 152 A CA 2.726 54.820 52.037 0.094 0.000 0.637 152 A CB -1.149 17.984 19.000 0.222 0.000 0.827 152 A HN 0.456 nan 8.150 nan 0.000 0.450 153 T N -0.433 114.072 114.554 -0.082 0.000 2.635 153 T HA -0.184 4.165 4.350 -0.002 0.000 0.267 153 T C 2.001 176.642 174.700 -0.099 0.000 1.040 153 T CA 2.311 64.351 62.100 -0.100 0.000 1.156 153 T CB -0.887 67.904 68.868 -0.128 0.000 0.863 153 T HN 0.760 nan 8.240 nan 0.000 0.430 154 V N 1.179 121.025 119.914 -0.114 0.000 2.379 154 V HA 0.050 4.169 4.120 -0.002 0.000 0.245 154 V C 2.617 178.493 176.094 -0.364 0.000 1.044 154 V CA 1.630 63.901 62.300 -0.048 0.000 1.036 154 V CB -1.379 30.513 31.823 0.115 0.000 0.664 154 V HN 0.443 nan 8.190 nan 0.000 0.453 155 A N 1.173 123.497 122.820 -0.827 0.000 1.892 155 A HA -0.041 4.278 4.320 -0.002 0.000 0.218 155 A C 2.472 179.922 177.584 -0.222 0.000 1.188 155 A CA 2.440 53.668 52.037 -1.348 0.000 0.631 155 A CB -1.779 16.253 19.000 -1.614 0.000 0.822 155 A HN 0.851 nan 8.150 nan 0.000 0.447 156 G N -0.420 108.438 108.800 0.096 0.000 2.586 156 G HA2 -0.139 3.820 3.960 -0.002 0.000 0.218 156 G HA3 -0.139 3.820 3.960 -0.002 0.000 0.218 156 G C 1.837 176.763 174.900 0.044 0.000 1.216 156 G CA 2.167 47.339 45.100 0.120 0.000 0.786 156 G HN 0.987 nan 8.290 nan 0.000 0.583 157 A N 0.603 123.461 122.820 0.064 0.000 1.908 157 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 157 A C 2.107 179.829 177.584 0.230 0.000 1.181 157 A CA 2.399 54.555 52.037 0.198 0.000 0.627 157 A CB -0.709 18.514 19.000 0.371 0.000 0.818 157 A HN 0.408 nan 8.150 nan 0.000 0.445 158 D N -0.640 119.875 120.400 0.192 0.000 2.092 158 D HA -0.126 4.513 4.640 -0.002 0.000 0.193 158 D C 1.452 177.902 176.300 0.250 0.000 0.994 158 D CA 1.231 55.386 54.000 0.259 0.000 0.828 158 D CB -0.122 40.935 40.800 0.429 0.000 0.963 158 D HN 0.222 nan 8.370 nan 0.000 0.450 159 L N 0.498 121.874 121.223 0.255 0.000 2.558 159 L HA 0.187 4.526 4.340 -0.002 0.000 0.225 159 L C 0.799 177.699 176.870 0.050 0.000 1.128 159 L CA 0.446 55.422 54.840 0.228 0.000 0.868 159 L CB -0.467 41.839 42.059 0.412 0.000 1.006 159 L HN -0.046 nan 8.230 nan 0.000 0.454 160 R N -0.172 120.340 120.500 0.020 0.000 2.623 160 R HA 0.353 4.692 4.340 -0.002 0.000 0.271 160 R C 1.085 177.333 176.300 -0.087 0.000 1.043 160 R CA 0.844 56.898 56.100 -0.077 0.000 1.083 160 R CB 0.065 30.328 30.300 -0.061 0.000 0.974 160 R HN 0.298 nan 8.270 nan 0.000 0.436 161 G N 1.824 110.528 108.800 -0.160 0.000 2.184 161 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.206 161 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.206 161 G C -0.040 174.759 174.900 -0.168 0.000 0.995 161 G CA -0.399 44.630 45.100 -0.118 0.000 0.651 161 G HN 0.579 nan 8.290 nan 0.000 0.511 162 N N 0.796 119.297 118.700 -0.332 0.000 2.453 162 N HA 0.462 5.201 4.740 -0.002 0.000 0.270 162 N C 1.402 176.735 175.510 -0.295 0.000 1.195 162 N CA 0.916 53.790 53.050 -0.292 0.000 0.902 162 N CB 0.382 38.709 38.487 -0.267 0.000 1.186 162 N HN 1.419 nan 8.380 nan 0.000 0.510 163 G N 0.730 109.400 108.800 -0.217 0.000 2.136 163 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.242 163 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.242 163 G C -0.453 174.463 174.900 0.026 0.000 0.989 163 G CA 0.475 45.535 45.100 -0.067 0.000 0.682 163 G HN 0.534 nan 8.290 nan 0.000 0.522 164 Y N -1.262 119.045 120.300 0.011 0.000 2.401 164 Y HA 0.671 5.220 4.550 -0.002 0.000 0.330 164 Y C -0.489 175.394 175.900 -0.029 0.000 1.071 164 Y CA -2.039 56.063 58.100 0.003 0.000 1.049 164 Y CB 0.949 39.419 38.460 0.017 0.000 1.239 164 Y HN -0.033 nan 8.280 nan 0.000 0.437 165 D N 3.734 124.210 120.400 0.126 0.000 2.382 165 D HA 0.369 5.008 4.640 -0.002 0.000 0.240 165 D C -0.425 175.895 176.300 0.033 0.000 1.146 165 D CA 0.495 54.515 54.000 0.032 0.000 0.897 165 D CB 1.127 41.935 40.800 0.014 0.000 1.197 165 D HN 0.654 nan 8.370 nan 0.000 0.432 166 I N 1.548 122.062 120.570 -0.093 0.000 2.497 166 I HA 0.158 4.327 4.170 -0.002 0.000 0.284 166 I C -0.712 175.258 176.117 -0.245 0.000 1.060 166 I CA -0.816 60.332 61.300 -0.252 0.000 1.071 166 I CB 1.704 39.426 38.000 -0.463 0.000 1.216 166 I HN 0.037 nan 8.210 nan 0.000 0.442 167 D N 5.087 125.367 120.400 -0.199 0.000 2.175 167 D HA 0.536 5.175 4.640 -0.002 0.000 0.248 167 D C -0.706 175.481 176.300 -0.189 0.000 1.047 167 D CA 0.013 53.913 54.000 -0.165 0.000 0.883 167 D CB 2.421 43.215 40.800 -0.010 0.000 1.180 167 D HN 0.037 nan 8.370 nan 0.000 0.438 168 V N 3.133 122.894 119.914 -0.254 0.000 2.443 168 V HA 0.388 4.507 4.120 -0.002 0.000 0.293 168 V C -0.964 174.982 176.094 -0.246 0.000 1.021 168 V CA -0.759 61.455 62.300 -0.145 0.000 0.848 168 V CB 0.902 32.652 31.823 -0.122 0.000 0.998 168 V HN 0.371 nan 8.190 nan 0.000 0.424 169 F N 3.206 123.112 119.950 -0.073 0.000 2.411 169 F HA 0.630 5.156 4.527 -0.001 0.000 0.352 169 F C 0.621 176.261 175.800 -0.268 0.000 1.123 169 F CA -0.388 57.536 58.000 -0.127 0.000 1.044 169 F CB 2.068 41.010 39.000 -0.096 0.000 1.135 169 F HN 0.478 nan 8.300 nan 0.000 0.461 170 S N 3.138 118.664 115.700 -0.290 0.000 2.482 170 S HA 0.699 5.168 4.470 -0.002 0.000 0.303 170 S C -1.454 172.795 174.600 -0.586 0.000 1.091 170 S CA -0.630 57.393 58.200 -0.294 0.000 1.057 170 S CB 0.814 63.925 63.200 -0.149 0.000 1.031 170 S HN 0.422 nan 8.310 nan 0.000 0.485 171 Y N 1.102 121.354 120.300 -0.079 0.000 2.328 171 Y HA 0.590 5.139 4.550 -0.002 0.000 0.336 171 Y C 1.236 176.842 175.900 -0.490 0.000 0.960 171 Y CA -0.193 57.719 58.100 -0.314 0.000 1.134 171 Y CB 1.587 39.856 38.460 -0.318 0.000 1.166 171 Y HN 1.204 nan 8.280 nan 0.000 0.464 172 G N 1.949 110.509 108.800 -0.399 0.000 2.323 172 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.292 172 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.292 172 G C 0.062 174.977 174.900 0.025 0.000 1.040 172 G CA 0.181 45.232 45.100 -0.082 0.000 0.942 172 G HN 0.961 nan 8.290 nan 0.000 0.506 173 A N 0.518 123.332 122.820 -0.010 0.000 2.304 173 A HA 0.891 5.210 4.320 -0.002 0.000 0.301 173 A C -0.935 176.696 177.584 0.078 0.000 1.132 173 A CA -1.108 50.917 52.037 -0.020 0.000 0.819 173 A CB 1.323 20.276 19.000 -0.079 0.000 1.094 173 A HN 0.302 nan 8.150 nan 0.000 0.492 174 P HA 0.218 nan 4.420 nan 0.000 0.277 174 P C -0.609 176.732 177.300 0.067 0.000 1.271 174 P CA -0.458 62.676 63.100 0.057 0.000 0.795 174 P CB 0.618 32.333 31.700 0.024 0.000 1.101 175 R N -0.541 119.878 120.500 -0.136 0.000 2.694 175 R HA 0.215 4.554 4.340 -0.002 0.000 0.268 175 R C 0.749 177.141 176.300 0.154 0.000 1.061 175 R CA -0.353 55.612 56.100 -0.225 0.000 1.133 175 R CB 0.218 30.331 30.300 -0.312 0.000 1.020 175 R HN 0.265 nan 8.270 nan 0.000 0.475 176 V N 0.654 120.739 119.914 0.286 0.000 3.432 176 V HA 0.352 4.471 4.120 -0.002 0.000 0.298 176 V C 0.138 176.600 176.094 0.613 0.000 1.464 176 V CA 1.028 63.609 62.300 0.468 0.000 1.046 176 V CB 0.579 32.570 31.823 0.280 0.000 0.887 176 V HN 0.996 nan 8.190 nan 0.000 0.441 177 G N 0.393 109.502 108.800 0.515 0.000 2.342 177 G HA2 0.159 4.118 3.960 -0.002 0.000 0.297 177 G HA3 0.159 4.118 3.960 -0.002 0.000 0.297 177 G C -0.801 174.127 174.900 0.045 0.000 1.313 177 G CA -0.353 44.908 45.100 0.268 0.000 0.830 177 G HN 0.495 nan 8.290 nan 0.000 0.506 178 N N -0.940 117.735 118.700 -0.041 0.000 2.235 178 N HA 0.093 4.832 4.740 -0.002 0.000 0.231 178 N C 1.372 176.926 175.510 0.074 0.000 1.330 178 N CA -0.015 53.008 53.050 -0.045 0.000 0.898 178 N CB 1.120 39.572 38.487 -0.058 0.000 1.151 178 N HN 0.634 nan 8.380 nan 0.000 0.472 179 R N -0.133 120.398 120.500 0.052 0.000 2.091 179 R HA -0.186 4.153 4.340 -0.002 0.000 0.238 179 R C 2.204 178.566 176.300 0.104 0.000 1.136 179 R CA 1.769 57.912 56.100 0.072 0.000 0.959 179 R CB -0.744 29.584 30.300 0.046 0.000 0.856 179 R HN 0.751 nan 8.270 nan 0.000 0.437 180 A N 0.444 123.320 122.820 0.093 0.000 1.873 180 A HA -0.224 4.095 4.320 -0.002 0.000 0.218 180 A C 2.086 179.817 177.584 0.246 0.000 1.193 180 A CA 1.579 53.688 52.037 0.119 0.000 0.629 180 A CB -0.957 18.076 19.000 0.056 0.000 0.826 180 A HN 0.490 nan 8.150 nan 0.000 0.447 181 F N 0.700 120.680 119.950 0.051 0.000 2.134 181 F HA -0.085 4.441 4.527 -0.002 0.000 0.299 181 F C 2.709 178.604 175.800 0.158 0.000 1.097 181 F CA 0.534 58.600 58.000 0.110 0.000 1.264 181 F CB -1.040 38.006 39.000 0.077 0.000 1.001 181 F HN 0.289 nan 8.300 nan 0.000 0.479 182 A N -0.209 122.734 122.820 0.204 0.000 1.892 182 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 182 A C 2.199 179.817 177.584 0.057 0.000 1.188 182 A CA 2.074 54.157 52.037 0.076 0.000 0.631 182 A CB -1.028 18.023 19.000 0.085 0.000 0.822 182 A HN 0.447 nan 8.150 nan 0.000 0.447 183 E N -1.469 118.791 120.200 0.100 0.000 2.051 183 E HA -0.157 4.192 4.350 -0.002 0.000 0.192 183 E C 1.713 178.368 176.600 0.092 0.000 0.991 183 E CA 1.356 57.803 56.400 0.078 0.000 0.799 183 E CB -0.285 29.472 29.700 0.095 0.000 0.748 183 E HN 0.662 nan 8.360 nan 0.000 0.449 184 F N 0.890 120.867 119.950 0.044 0.000 2.065 184 F HA -0.249 4.277 4.527 -0.002 0.000 0.298 184 F C 1.830 177.612 175.800 -0.030 0.000 1.112 184 F CA 1.462 59.492 58.000 0.051 0.000 1.212 184 F CB -0.092 39.018 39.000 0.183 0.000 0.975 184 F HN -0.027 nan 8.300 nan 0.000 0.476 185 L N -0.423 120.711 121.223 -0.148 0.000 2.131 185 L HA -0.231 4.108 4.340 -0.002 0.000 0.210 185 L C 2.266 178.964 176.870 -0.287 0.000 1.092 185 L CA 1.688 56.340 54.840 -0.314 0.000 0.759 185 L CB -1.039 40.820 42.059 -0.334 0.000 0.903 185 L HN 0.181 nan 8.230 nan 0.000 0.435 186 T N -1.380 113.057 114.554 -0.196 0.000 2.881 186 T HA -0.108 4.241 4.350 -0.002 0.000 0.270 186 T C 1.718 176.307 174.700 -0.185 0.000 1.068 186 T CA 1.064 63.066 62.100 -0.164 0.000 1.131 186 T CB 0.165 68.976 68.868 -0.096 0.000 0.871 186 T HN 0.106 nan 8.240 nan 0.000 0.479 187 V N -0.366 119.409 119.914 -0.232 0.000 3.572 187 V HA 0.201 4.320 4.120 -0.002 0.000 0.260 187 V C 0.925 176.842 176.094 -0.295 0.000 1.324 187 V CA -0.173 62.000 62.300 -0.212 0.000 1.068 187 V CB 0.351 32.086 31.823 -0.147 0.000 0.837 187 V HN 0.369 nan 8.190 nan 0.000 0.450 188 Q N 0.699 120.199 119.800 -0.500 0.000 2.379 188 Q HA -0.046 4.293 4.340 -0.002 0.000 0.320 188 Q C -0.102 175.722 176.000 -0.295 0.000 1.153 188 Q CA 0.975 56.448 55.803 -0.550 0.000 0.993 188 Q CB 0.482 28.773 28.738 -0.744 0.000 1.265 188 Q HN 0.373 nan 8.270 nan 0.000 0.423 189 T N 0.681 115.108 114.554 -0.213 0.000 2.932 189 T HA 0.635 4.984 4.350 -0.002 0.000 0.289 189 T C 0.054 174.682 174.700 -0.120 0.000 1.039 189 T CA 0.388 62.404 62.100 -0.141 0.000 1.024 189 T CB 1.494 70.303 68.868 -0.098 0.000 1.090 189 T HN 0.864 nan 8.240 nan 0.000 0.496 190 G N 0.251 108.990 108.800 -0.101 0.000 2.148 190 G HA2 0.344 4.303 3.960 -0.002 0.000 0.157 190 G HA3 0.344 4.303 3.960 -0.002 0.000 0.157 190 G C 0.332 175.172 174.900 -0.099 0.000 1.012 190 G CA -0.093 44.953 45.100 -0.090 0.000 0.677 190 G HN 1.414 nan 8.290 nan 0.000 0.506 191 G N -2.145 106.588 108.800 -0.112 0.000 2.368 191 G HA2 0.571 4.530 3.960 -0.002 0.000 0.302 191 G HA3 0.571 4.530 3.960 -0.002 0.000 0.302 191 G C -0.729 174.062 174.900 -0.181 0.000 1.329 191 G CA 0.413 45.439 45.100 -0.123 0.000 0.935 191 G HN 1.061 nan 8.290 nan 0.000 0.590 192 T N 0.563 114.978 114.554 -0.231 0.000 2.912 192 T HA 0.674 5.023 4.350 -0.002 0.000 0.288 192 T C -0.295 174.076 174.700 -0.547 0.000 1.030 192 T CA -0.582 61.271 62.100 -0.412 0.000 1.020 192 T CB 1.703 70.261 68.868 -0.517 0.000 1.056 192 T HN 0.622 nan 8.240 nan 0.000 0.480 193 L N 3.191 124.073 121.223 -0.570 0.000 2.272 193 L HA 0.464 4.803 4.340 -0.002 0.000 0.289 193 L C -1.468 175.029 176.870 -0.622 0.000 1.032 193 L CA -0.770 53.774 54.840 -0.493 0.000 0.810 193 L CB 0.446 42.312 42.059 -0.320 0.000 1.205 193 L HN 0.747 nan 8.230 nan 0.000 0.422 194 Y N 4.781 124.882 120.300 -0.332 0.000 2.593 194 Y HA 0.359 4.908 4.550 -0.001 0.000 0.331 194 Y C 0.368 176.151 175.900 -0.196 0.000 0.986 194 Y CA -0.507 57.469 58.100 -0.207 0.000 1.262 194 Y CB 0.673 38.877 38.460 -0.427 0.000 1.098 194 Y HN 0.445 nan 8.280 nan 0.000 0.506 195 R N 4.291 124.807 120.500 0.027 0.000 2.296 195 R HA 0.437 4.776 4.340 -0.002 0.000 0.327 195 R C -1.046 175.260 176.300 0.011 0.000 1.137 195 R CA -0.256 55.806 56.100 -0.062 0.000 1.020 195 R CB 0.051 30.283 30.300 -0.114 0.000 1.110 195 R HN 0.651 nan 8.270 nan 0.000 0.499 196 I N 3.354 123.871 120.570 -0.089 0.000 2.336 196 I HA 0.205 4.374 4.170 -0.002 0.000 0.292 196 I C 0.556 176.829 176.117 0.260 0.000 0.991 196 I CA -0.309 61.020 61.300 0.048 0.000 1.227 196 I CB 1.835 39.743 38.000 -0.154 0.000 1.366 196 I HN 0.512 nan 8.210 nan 0.000 0.466 197 T N 1.319 116.115 114.554 0.404 0.000 2.924 197 T HA 0.526 4.875 4.350 -0.002 0.000 0.291 197 T C -0.879 174.159 174.700 0.564 0.000 1.045 197 T CA -0.773 61.653 62.100 0.543 0.000 1.015 197 T CB 1.914 71.013 68.868 0.385 0.000 1.103 197 T HN 0.538 nan 8.240 nan 0.000 0.496 198 H N 0.910 120.169 119.070 0.315 0.000 2.609 198 H HA 0.479 5.034 4.556 -0.002 0.000 0.344 198 H C 1.251 176.658 175.328 0.132 0.000 1.040 198 H CA 0.382 56.389 56.048 -0.069 0.000 1.216 198 H CB 1.099 30.444 29.762 -0.695 0.000 1.529 198 H HN 1.159 nan 8.280 nan 0.000 0.519 199 T N 2.340 116.925 114.554 0.052 0.000 5.690 199 T HA -0.409 3.940 4.350 -0.002 0.000 0.185 199 T C 0.772 175.695 174.700 0.372 0.000 1.700 199 T CA 2.056 64.256 62.100 0.168 0.000 1.180 199 T CB -1.351 67.402 68.868 -0.193 0.000 1.351 199 T HN 0.831 nan 8.240 nan 0.000 0.460 200 N N 1.721 120.477 118.700 0.094 0.000 2.599 200 N HA 0.301 5.040 4.740 -0.002 0.000 0.309 200 N C -1.037 174.517 175.510 0.073 0.000 1.743 200 N CA -0.077 53.038 53.050 0.109 0.000 0.918 200 N CB 0.295 38.830 38.487 0.079 0.000 1.339 200 N HN 0.755 nan 8.380 nan 0.000 0.493 201 D N 0.924 121.386 120.400 0.104 0.000 2.533 201 D HA -0.086 4.553 4.640 -0.002 0.000 0.236 201 D C 1.150 177.543 176.300 0.155 0.000 1.137 201 D CA -0.028 54.091 54.000 0.198 0.000 0.867 201 D CB 0.850 41.892 40.800 0.402 0.000 1.170 201 D HN 0.388 nan 8.370 nan 0.000 0.474 202 I N 3.859 124.488 120.570 0.097 0.000 2.394 202 I HA -0.237 3.932 4.170 -0.002 0.000 0.251 202 I C 1.836 177.963 176.117 0.016 0.000 1.136 202 I CA 0.579 61.900 61.300 0.036 0.000 1.425 202 I CB 0.258 38.260 38.000 0.003 0.000 1.079 202 I HN 0.335 nan 8.210 nan 0.000 0.425 203 V N 2.271 122.179 119.914 -0.011 0.000 2.324 203 V HA -0.188 3.931 4.120 -0.002 0.000 0.250 203 V C -0.542 175.590 176.094 0.063 0.000 1.060 203 V CA 2.065 64.342 62.300 -0.038 0.000 1.042 203 V CB -2.207 29.483 31.823 -0.222 0.000 0.650 203 V HN 0.395 nan 8.190 nan 0.000 0.450 204 P HA -0.054 nan 4.420 nan 0.000 0.239 204 P C 1.111 178.541 177.300 0.217 0.000 1.184 204 P CA 0.929 64.177 63.100 0.247 0.000 0.760 204 P CB -0.094 31.744 31.700 0.230 0.000 0.884 205 R N -1.574 118.973 120.500 0.079 0.000 2.334 205 R HA 0.243 4.582 4.340 -0.002 0.000 0.216 205 R C -0.092 176.153 176.300 -0.091 0.000 0.905 205 R CA 0.032 56.136 56.100 0.007 0.000 1.064 205 R CB 0.108 30.404 30.300 -0.006 0.000 1.046 205 R HN 0.176 nan 8.270 nan 0.000 0.508 206 L N 0.792 121.943 121.223 -0.120 0.000 2.333 206 L HA 0.550 4.889 4.340 -0.002 0.000 0.263 206 L C -2.414 174.275 176.870 -0.301 0.000 1.014 206 L CA -3.007 51.694 54.840 -0.231 0.000 0.820 206 L CB 1.680 43.626 42.059 -0.189 0.000 1.352 206 L HN -0.247 nan 8.230 nan 0.000 0.421 207 P HA 0.189 nan 4.420 nan 0.000 0.271 207 P C -2.466 174.544 177.300 -0.482 0.000 1.233 207 P CA -0.864 61.890 63.100 -0.576 0.000 0.789 207 P CB -0.227 31.007 31.700 -0.777 0.000 0.951 208 P HA 0.048 nan 4.420 nan 0.000 0.270 208 P C 0.702 177.855 177.300 -0.245 0.000 1.221 208 P CA 0.285 63.099 63.100 -0.476 0.000 0.788 208 P CB 0.406 31.673 31.700 -0.721 0.000 0.904 209 R N 0.853 121.290 120.500 -0.105 0.000 2.236 209 R HA -0.067 4.272 4.340 -0.002 0.000 0.208 209 R C 1.408 177.758 176.300 0.084 0.000 1.036 209 R CA 0.989 57.104 56.100 0.024 0.000 1.001 209 R CB -0.231 30.076 30.300 0.012 0.000 0.896 209 R HN 0.521 nan 8.270 nan 0.000 0.464 210 E N 0.343 120.580 120.200 0.061 0.000 2.268 210 E HA -0.090 4.259 4.350 -0.002 0.000 0.195 210 E C 1.055 177.896 176.600 0.401 0.000 0.995 210 E CA 0.912 57.418 56.400 0.177 0.000 0.836 210 E CB -0.145 29.660 29.700 0.174 0.000 0.763 210 E HN 0.379 nan 8.360 nan 0.000 0.491 211 F N -0.442 119.585 119.950 0.128 0.000 2.811 211 F HA 0.153 4.679 4.527 -0.002 0.000 0.301 211 F C 1.231 177.139 175.800 0.181 0.000 1.151 211 F CA 0.067 58.189 58.000 0.202 0.000 1.412 211 F CB 0.359 39.539 39.000 0.299 0.000 1.113 211 F HN 0.181 nan 8.300 nan 0.000 0.579 212 G N 0.109 109.087 108.800 0.297 0.000 2.141 212 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.195 212 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.195 212 G C -0.538 174.357 174.900 -0.007 0.000 1.012 212 G CA -0.703 44.454 45.100 0.095 0.000 0.696 212 G HN 0.321 nan 8.290 nan 0.000 0.508 213 Y N 0.337 120.682 120.300 0.075 0.000 2.457 213 Y HA 0.739 5.288 4.550 -0.002 0.000 0.333 213 Y C 0.814 176.708 175.900 -0.010 0.000 1.119 213 Y CA -0.176 57.949 58.100 0.041 0.000 1.143 213 Y CB 2.297 40.767 38.460 0.017 0.000 1.230 213 Y HN 0.182 nan 8.280 nan 0.000 0.469 214 S N 0.113 115.890 115.700 0.129 0.000 2.651 214 S HA 0.425 4.894 4.470 -0.002 0.000 0.279 214 S C -1.849 172.757 174.600 0.010 0.000 1.148 214 S CA -0.814 57.421 58.200 0.059 0.000 0.837 214 S CB 1.372 64.615 63.200 0.071 0.000 1.138 214 S HN 0.490 nan 8.310 nan 0.000 0.478 215 H N 1.295 120.398 119.070 0.055 0.000 2.469 215 H HA 0.520 5.075 4.556 -0.002 0.000 0.342 215 H C 0.166 175.484 175.328 -0.017 0.000 1.115 215 H CA -0.557 55.502 56.048 0.018 0.000 1.204 215 H CB 1.660 31.423 29.762 0.001 0.000 1.492 215 H HN 0.718 nan 8.280 nan 0.000 0.499 216 S N 2.019 117.797 115.700 0.131 0.000 2.589 216 S HA 0.243 4.712 4.470 -0.002 0.000 0.265 216 S C 0.503 175.076 174.600 -0.045 0.000 1.342 216 S CA -0.607 57.592 58.200 -0.003 0.000 1.005 216 S CB 1.204 64.357 63.200 -0.078 0.000 0.909 216 S HN 0.470 nan 8.310 nan 0.000 0.555 217 S N 1.499 117.153 115.700 -0.076 0.000 2.532 217 S HA 0.768 5.237 4.470 -0.002 0.000 0.301 217 S C -2.520 172.002 174.600 -0.131 0.000 1.083 217 S CA -1.663 56.478 58.200 -0.100 0.000 1.025 217 S CB 1.164 64.318 63.200 -0.076 0.000 1.056 217 S HN 0.791 nan 8.310 nan 0.000 0.494 218 P HA 0.420 nan 4.420 nan 0.000 0.325 218 P C -1.509 175.652 177.300 -0.232 0.000 1.298 218 P CA -0.498 62.483 63.100 -0.199 0.000 0.771 218 P CB 0.671 32.215 31.700 -0.260 0.000 1.389 219 E N -0.420 119.625 120.200 -0.258 0.000 2.246 219 E HA 0.277 4.626 4.350 -0.002 0.000 0.266 219 E C -1.541 174.961 176.600 -0.163 0.000 0.880 219 E CA -0.685 55.613 56.400 -0.170 0.000 0.762 219 E CB 0.973 30.600 29.700 -0.121 0.000 1.180 219 E HN 0.284 nan 8.360 nan 0.000 0.416 220 Y N 3.424 123.826 120.300 0.170 0.000 2.535 220 Y HA 0.213 4.762 4.550 -0.002 0.000 0.349 220 Y C -0.524 175.569 175.900 0.322 0.000 0.992 220 Y CA -0.695 57.577 58.100 0.287 0.000 1.248 220 Y CB 0.481 39.173 38.460 0.387 0.000 1.124 220 Y HN 0.508 nan 8.280 nan 0.000 0.520 221 W N 6.887 128.319 121.300 0.220 0.000 2.342 221 W HA 0.497 5.156 4.660 -0.001 0.000 0.310 221 W C -0.924 175.704 176.519 0.182 0.000 1.128 221 W CA -1.705 55.741 57.345 0.167 0.000 1.322 221 W CB 0.256 29.778 29.460 0.103 0.000 1.251 221 W HN 0.367 nan 8.180 nan 0.000 0.439 222 I N 8.064 128.606 120.570 -0.047 0.000 2.452 222 I HA 0.037 4.206 4.170 -0.002 0.000 0.287 222 I C 1.308 177.096 176.117 -0.548 0.000 1.079 222 I CA 0.127 61.286 61.300 -0.236 0.000 1.387 222 I CB 0.867 38.681 38.000 -0.311 0.000 1.404 222 I HN 0.525 nan 8.210 nan 0.000 0.522 223 K N 3.661 123.725 120.400 -0.559 0.000 2.358 223 K HA 0.157 4.476 4.320 -0.002 0.000 0.200 223 K C 0.340 176.748 176.600 -0.319 0.000 1.030 223 K CA -0.339 55.501 56.287 -0.745 0.000 1.097 223 K CB 0.374 32.360 32.500 -0.857 0.000 0.862 223 K HN 0.564 nan 8.250 nan 0.000 0.534 224 S N 0.327 115.918 115.700 -0.181 0.000 2.584 224 S HA 0.474 4.943 4.470 -0.002 0.000 0.273 224 S C 0.785 175.399 174.600 0.023 0.000 1.311 224 S CA -0.633 57.520 58.200 -0.077 0.000 1.034 224 S CB 1.324 64.490 63.200 -0.058 0.000 0.939 224 S HN 0.320 nan 8.310 nan 0.000 0.513 225 G N 1.180 109.984 108.800 0.008 0.000 2.712 225 G HA2 0.395 4.354 3.960 -0.002 0.000 0.258 225 G HA3 0.395 4.354 3.960 -0.002 0.000 0.258 225 G C -0.215 174.675 174.900 -0.015 0.000 1.241 225 G CA -0.654 44.458 45.100 0.021 0.000 0.923 225 G HN 0.798 nan 8.290 nan 0.000 0.548 226 T N 0.784 115.280 114.554 -0.096 0.000 2.884 226 T HA 0.322 4.671 4.350 -0.002 0.000 0.298 226 T C 1.275 175.433 174.700 -0.904 0.000 0.998 226 T CA 0.215 62.078 62.100 -0.396 0.000 1.124 226 T CB 0.582 69.364 68.868 -0.145 0.000 0.931 226 T HN 0.608 nan 8.240 nan 0.000 0.531 227 L N 0.381 120.320 121.223 -2.140 0.000 4.610 227 L HA -0.152 4.187 4.340 -0.002 0.000 0.397 227 L C 0.619 176.992 176.870 -0.828 0.000 0.806 227 L CA 0.292 54.084 54.840 -1.746 0.000 2.169 227 L CB -1.623 39.939 42.059 -0.828 0.000 1.402 227 L HN 0.575 nan 8.230 nan 0.000 0.603 228 V N 0.780 120.405 119.914 -0.483 0.000 2.617 228 V HA 0.634 4.753 4.120 -0.002 0.000 0.298 228 V C -2.021 174.185 176.094 0.186 0.000 1.048 228 V CA -1.317 60.924 62.300 -0.098 0.000 0.964 228 V CB 1.679 33.456 31.823 -0.077 0.000 1.004 228 V HN -0.070 nan 8.190 nan 0.000 0.466 229 P HA 0.317 nan 4.420 nan 0.000 0.278 229 P C -0.889 176.518 177.300 0.179 0.000 1.238 229 P CA -0.169 63.085 63.100 0.257 0.000 0.794 229 P CB 0.909 32.722 31.700 0.189 0.000 0.955 230 V N 2.244 122.273 119.914 0.193 0.000 2.546 230 V HA 0.436 4.554 4.120 -0.002 0.000 0.284 230 V C 0.904 177.230 176.094 0.387 0.000 1.050 230 V CA -0.096 62.321 62.300 0.195 0.000 0.981 230 V CB 0.783 32.608 31.823 0.003 0.000 0.990 230 V HN 0.755 nan 8.190 nan 0.000 0.474 231 T N 1.390 116.074 114.554 0.217 0.000 2.942 231 T HA 0.435 4.784 4.350 -0.002 0.000 0.289 231 T C 0.888 175.578 174.700 -0.017 0.000 1.044 231 T CA -0.909 61.162 62.100 -0.048 0.000 1.023 231 T CB 1.571 70.372 68.868 -0.112 0.000 1.123 231 T HN 0.696 nan 8.240 nan 0.000 0.512 232 R N 0.886 121.149 120.500 -0.395 0.000 2.328 232 R HA 0.025 4.364 4.340 -0.002 0.000 0.207 232 R C 0.778 177.103 176.300 0.041 0.000 1.056 232 R CA 1.068 57.133 56.100 -0.058 0.000 1.016 232 R CB -0.786 29.404 30.300 -0.184 0.000 0.872 232 R HN 0.548 nan 8.270 nan 0.000 0.471 233 N N 0.294 118.994 118.700 0.001 0.000 2.336 233 N HA -0.017 4.722 4.740 -0.002 0.000 0.189 233 N C 0.349 175.885 175.510 0.045 0.000 1.113 233 N CA 0.333 53.397 53.050 0.023 0.000 0.858 233 N CB 0.432 38.916 38.487 -0.006 0.000 0.970 233 N HN 0.223 nan 8.380 nan 0.000 0.471 234 D N -0.087 120.351 120.400 0.064 0.000 2.338 234 D HA 0.097 4.736 4.640 -0.002 0.000 0.208 234 D C 0.289 176.614 176.300 0.041 0.000 0.997 234 D CA 0.262 54.275 54.000 0.022 0.000 0.880 234 D CB 0.895 41.699 40.800 0.006 0.000 0.980 234 D HN 0.238 nan 8.370 nan 0.000 0.509 235 I N 2.372 123.043 120.570 0.168 0.000 2.436 235 I HA 0.057 4.226 4.170 -0.002 0.000 0.289 235 I C -0.090 176.200 176.117 0.289 0.000 1.083 235 I CA -0.159 61.304 61.300 0.271 0.000 1.372 235 I CB 1.087 39.358 38.000 0.453 0.000 1.408 235 I HN -0.362 nan 8.210 nan 0.000 0.516 236 V N 6.944 127.043 119.914 0.308 0.000 2.581 236 V HA 0.322 4.441 4.120 -0.002 0.000 0.303 236 V C 0.143 176.435 176.094 0.329 0.000 1.041 236 V CA -0.946 61.540 62.300 0.310 0.000 0.907 236 V CB 2.091 34.115 31.823 0.334 0.000 0.994 236 V HN 0.613 nan 8.190 nan 0.000 0.442 237 K N 3.668 124.200 120.400 0.221 0.000 2.281 237 K HA 0.561 4.880 4.320 -0.002 0.000 0.272 237 K C -1.474 175.117 176.600 -0.015 0.000 1.048 237 K CA -0.521 55.782 56.287 0.027 0.000 0.898 237 K CB 0.790 33.300 32.500 0.017 0.000 1.128 237 K HN 0.522 nan 8.250 nan 0.000 0.460 238 I N 3.408 123.939 120.570 -0.065 0.000 2.354 238 I HA 0.237 4.406 4.170 -0.002 0.000 0.292 238 I C -0.111 175.939 176.117 -0.111 0.000 0.989 238 I CA -0.347 60.915 61.300 -0.063 0.000 1.188 238 I CB 1.752 39.710 38.000 -0.071 0.000 1.342 238 I HN 0.560 nan 8.210 nan 0.000 0.457 239 E N 3.418 123.569 120.200 -0.082 0.000 2.207 239 E HA 0.798 5.147 4.350 -0.002 0.000 0.270 239 E C -0.595 175.967 176.600 -0.063 0.000 0.927 239 E CA -0.738 55.613 56.400 -0.082 0.000 0.799 239 E CB 1.795 31.457 29.700 -0.063 0.000 1.172 239 E HN 0.846 nan 8.360 nan 0.000 0.404 240 G N 2.891 111.655 108.800 -0.060 0.000 3.363 240 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.685 240 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.685 240 G C -0.497 174.383 174.900 -0.033 0.000 1.199 240 G CA -0.974 44.102 45.100 -0.041 0.000 0.946 240 G HN 0.564 nan 8.290 nan 0.000 0.558 241 I N 2.586 123.145 120.570 -0.019 0.000 2.828 241 I HA -0.025 4.144 4.170 -0.002 0.000 0.292 241 I C 0.733 176.859 176.117 0.015 0.000 1.206 241 I CA 0.887 62.190 61.300 0.004 0.000 1.420 241 I CB 0.271 38.278 38.000 0.012 0.000 1.368 241 I HN 0.710 nan 8.210 nan 0.000 0.556 242 D N 3.860 124.283 120.400 0.040 0.000 2.772 242 D HA -0.172 4.467 4.640 -0.002 0.000 0.233 242 D C 0.249 176.550 176.300 0.002 0.000 1.143 242 D CA 0.990 55.014 54.000 0.041 0.000 0.700 242 D CB -0.898 39.923 40.800 0.036 0.000 1.076 242 D HN 0.657 nan 8.370 nan 0.000 0.430 243 A N 0.171 122.978 122.820 -0.022 0.000 2.425 243 A HA 0.508 4.827 4.320 -0.002 0.000 0.242 243 A C 1.192 178.730 177.584 -0.077 0.000 1.077 243 A CA 0.703 52.709 52.037 -0.052 0.000 0.781 243 A CB 0.525 19.482 19.000 -0.073 0.000 1.020 243 A HN 0.297 nan 8.150 nan 0.000 0.494 244 T N -1.755 112.745 114.554 -0.089 0.000 2.938 244 T HA 0.725 5.074 4.350 -0.002 0.000 0.285 244 T C 0.998 175.591 174.700 -0.177 0.000 1.028 244 T CA 0.208 62.233 62.100 -0.124 0.000 1.005 244 T CB 1.503 70.318 68.868 -0.088 0.000 1.157 244 T HN 2.365 nan 8.240 nan 0.000 0.550 245 G N -0.434 108.219 108.800 -0.246 0.000 2.345 245 G HA2 -0.088 3.871 3.960 -0.002 0.000 0.218 245 G HA3 -0.088 3.871 3.960 -0.002 0.000 0.218 245 G C 0.689 175.195 174.900 -0.657 0.000 1.058 245 G CA 0.298 45.216 45.100 -0.303 0.000 0.632 245 G HN 1.236 nan 8.290 nan 0.000 0.508 246 G N 0.503 108.873 108.800 -0.717 0.000 3.022 246 G HA2 0.336 4.295 3.960 -0.002 0.000 0.157 246 G HA3 0.336 4.295 3.960 -0.002 0.000 0.157 246 G C 1.012 174.995 174.900 -1.527 0.000 1.691 246 G CA 1.099 45.385 45.100 -1.357 0.000 1.079 246 G HN 0.777 nan 8.290 nan 0.000 0.549 247 N N 0.040 118.159 118.700 -0.968 0.000 2.166 247 N HA -0.156 4.583 4.740 -0.002 0.000 0.186 247 N C 1.095 176.491 175.510 -0.190 0.000 1.019 247 N CA 1.122 54.000 53.050 -0.287 0.000 0.856 247 N CB -0.214 38.305 38.487 0.053 0.000 0.993 247 N HN 0.319 nan 8.380 nan 0.000 0.426 248 N N 1.183 119.766 118.700 -0.195 0.000 2.744 248 N HA 0.026 4.765 4.740 -0.002 0.000 0.290 248 N C -1.520 173.914 175.510 -0.127 0.000 1.206 248 N CA 0.212 53.201 53.050 -0.103 0.000 1.119 248 N CB -0.191 38.265 38.487 -0.052 0.000 1.449 248 N HN 0.361 nan 8.380 nan 0.000 0.514 249 Q N 1.505 121.242 119.800 -0.105 0.000 2.413 249 Q HA 0.428 4.767 4.340 -0.002 0.000 0.276 249 Q C -2.459 173.514 176.000 -0.045 0.000 1.099 249 Q CA -2.105 53.646 55.803 -0.087 0.000 0.814 249 Q CB 2.296 30.973 28.738 -0.101 0.000 1.379 249 Q HN 0.418 nan 8.270 nan 0.000 0.436 250 P HA 0.033 nan 4.420 nan 0.000 0.263 250 P C -1.436 175.857 177.300 -0.013 0.000 1.601 250 P CA 0.253 63.339 63.100 -0.023 0.000 1.161 250 P CB -0.138 31.550 31.700 -0.020 0.000 1.730 251 N N 2.099 120.795 118.700 -0.008 0.000 3.227 251 N HA 0.175 4.914 4.740 -0.002 0.000 0.241 251 N C -1.070 174.443 175.510 0.005 0.000 1.480 251 N CA -0.964 52.087 53.050 0.002 0.000 0.886 251 N CB -0.004 38.490 38.487 0.011 0.000 1.406 251 N HN -0.177 nan 8.380 nan 0.000 0.514 252 I N 1.703 122.278 120.570 0.008 0.000 2.587 252 I HA 0.183 4.352 4.170 -0.002 0.000 0.284 252 I C -1.623 174.502 176.117 0.013 0.000 1.134 252 I CA -1.109 60.196 61.300 0.008 0.000 1.410 252 I CB -0.398 37.607 38.000 0.008 0.000 1.392 252 I HN 0.428 nan 8.210 nan 0.000 0.545 253 P HA 0.191 nan 4.420 nan 0.000 0.275 253 P C -1.029 176.284 177.300 0.022 0.000 1.266 253 P CA -0.346 62.766 63.100 0.020 0.000 0.793 253 P CB 0.863 32.571 31.700 0.013 0.000 1.074 254 D N -1.080 119.339 120.400 0.031 0.000 2.732 254 D HA 0.286 4.925 4.640 -0.002 0.000 0.229 254 D C 0.869 177.207 176.300 0.063 0.000 1.152 254 D CA -0.623 53.397 54.000 0.033 0.000 0.854 254 D CB 1.074 41.883 40.800 0.014 0.000 1.590 254 D HN -0.071 nan 8.370 nan 0.000 0.468 255 I N 3.147 123.759 120.570 0.069 0.000 2.385 255 I HA 0.057 4.226 4.170 -0.002 0.000 0.244 255 I C -0.826 175.392 176.117 0.169 0.000 1.089 255 I CA 0.253 61.617 61.300 0.106 0.000 1.410 255 I CB -2.423 35.625 38.000 0.080 0.000 1.117 255 I HN 0.477 nan 8.210 nan 0.000 0.429 256 P HA -0.121 nan 4.420 nan 0.000 0.219 256 P C 1.582 179.009 177.300 0.211 0.000 1.146 256 P CA 1.799 64.990 63.100 0.153 0.000 0.808 256 P CB 0.044 31.794 31.700 0.082 0.000 0.779 257 A N 0.191 123.107 122.820 0.160 0.000 1.948 257 A HA -0.269 4.050 4.320 -0.002 0.000 0.220 257 A C 2.298 180.100 177.584 0.363 0.000 1.177 257 A CA 2.172 54.285 52.037 0.127 0.000 0.636 257 A CB -2.052 16.873 19.000 -0.124 0.000 0.815 257 A HN 0.229 nan 8.150 nan 0.000 0.449 258 H N -1.129 118.129 119.070 0.313 0.000 2.456 258 H HA -0.019 4.536 4.556 -0.002 0.000 0.296 258 H C 1.296 176.995 175.328 0.619 0.000 1.079 258 H CA 1.346 57.697 56.048 0.506 0.000 1.322 258 H CB -0.013 29.947 29.762 0.331 0.000 1.388 258 H HN 0.304 nan 8.280 nan 0.000 0.538 259 L N -0.651 120.819 121.223 0.412 0.000 2.558 259 L HA 0.033 4.372 4.340 -0.002 0.000 0.225 259 L C 0.276 177.316 176.870 0.284 0.000 1.128 259 L CA 0.446 55.445 54.840 0.265 0.000 0.868 259 L CB -0.534 41.660 42.059 0.225 0.000 1.006 259 L HN 0.469 nan 8.230 nan 0.000 0.454 260 W N 0.102 121.485 121.300 0.139 0.000 2.351 260 W HA 0.243 4.902 4.660 -0.002 0.000 0.320 260 W C -1.314 175.047 176.519 -0.264 0.000 0.947 260 W CA -0.617 56.713 57.345 -0.024 0.000 1.565 260 W CB 0.632 30.083 29.460 -0.016 0.000 1.409 260 W HN -0.017 nan 8.180 nan 0.000 0.399 261 Y N 6.481 126.463 120.300 -0.531 0.000 2.805 261 Y HA 0.178 4.727 4.550 -0.002 0.000 0.339 261 Y C 0.276 175.878 175.900 -0.497 0.000 1.012 261 Y CA -0.419 57.408 58.100 -0.455 0.000 1.262 261 Y CB -0.124 38.265 38.460 -0.118 0.000 1.100 261 Y HN 0.401 nan 8.280 nan 0.000 0.559 262 F N -0.735 118.810 119.950 -0.676 0.000 2.547 262 F HA -0.326 4.200 4.527 -0.002 0.000 0.660 262 F C 1.180 176.436 175.800 -0.907 0.000 0.492 262 F CA 1.402 59.045 58.000 -0.595 0.000 0.849 262 F CB -1.444 37.313 39.000 -0.404 0.000 1.694 262 F HN 0.528 nan 8.300 nan 0.000 0.262 263 G N -0.640 107.560 108.800 -1.001 0.000 2.663 263 G HA2 0.590 4.549 3.960 -0.002 0.000 0.299 263 G HA3 0.590 4.549 3.960 -0.002 0.000 0.299 263 G C -1.400 172.912 174.900 -0.981 0.000 1.372 263 G CA -0.819 43.538 45.100 -1.238 0.000 0.781 263 G HN 0.192 nan 8.290 nan 0.000 0.491 264 L N 0.668 121.613 121.223 -0.463 0.000 2.513 264 L HA 0.347 4.686 4.340 -0.002 0.000 0.272 264 L C -0.230 176.507 176.870 -0.222 0.000 1.187 264 L CA 0.246 55.026 54.840 -0.099 0.000 0.895 264 L CB 0.573 42.682 42.059 0.083 0.000 1.147 264 L HN 0.416 nan 8.230 nan 0.000 0.483 265 I N 2.534 122.944 120.570 -0.266 0.000 2.534 265 I HA 0.537 4.706 4.170 -0.002 0.000 0.288 265 I C 0.552 176.284 176.117 -0.641 0.000 1.077 265 I CA 0.220 61.247 61.300 -0.454 0.000 1.051 265 I CB 1.629 39.290 38.000 -0.565 0.000 1.234 265 I HN 0.718 nan 8.210 nan 0.000 0.425 266 G N 3.462 111.729 108.800 -0.888 0.000 2.213 266 G HA2 -0.292 3.667 3.960 -0.002 0.000 0.226 266 G HA3 -0.292 3.667 3.960 -0.002 0.000 0.226 266 G C 0.652 175.125 174.900 -0.712 0.000 0.992 266 G CA 0.401 44.622 45.100 -1.465 0.000 0.632 266 G HN 0.867 nan 8.290 nan 0.000 0.511 267 T N -2.433 111.907 114.554 -0.357 0.000 3.105 267 T HA 0.384 4.733 4.350 -0.002 0.000 0.253 267 T C 1.143 175.791 174.700 -0.086 0.000 1.047 267 T CA 0.610 62.621 62.100 -0.149 0.000 0.944 267 T CB 0.035 68.859 68.868 -0.072 0.000 1.016 267 T HN 0.999 nan 8.240 nan 0.000 0.544 268 c N 4.230 122.773 118.600 -0.094 0.000 2.610 268 c HA 0.444 5.013 4.570 -0.002 0.000 0.382 268 c C 1.014 175.130 174.090 0.045 0.000 1.287 268 c CA -1.144 55.184 56.329 -0.003 0.000 1.640 268 c CB -2.067 40.468 42.510 0.041 0.000 2.335 268 c HN 0.478 nan 8.230 nan 0.000 0.577 269 L N 0.000 121.242 121.223 0.031 0.000 2.949 269 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 269 L CA 0.000 54.865 54.840 0.042 0.000 0.813 269 L CB 0.000 42.075 42.059 0.027 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502