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 1ex6_1_A DATA FIRST_RESID 1 DATA SEQUENCE SRPIVISGPS GTGKSTLLKK LFAEYPDSFG FSVSSTTRTP RAGEVNGKDY DATA SEQUENCE NFVSVDEFKS MIKNNEFIEW AQFSGNYYGS TVASVKQVSK SGKTCILDID DATA SEQUENCE MQGVKSVKAI PELNARFLFI APPSVEDLKK RLEGRGTETE ESINKRLSAA DATA SEQUENCE QAELAYAETG AHDKVIVNDD LDKAYKELKD FIFAEK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.592 174.600 -0.013 0.000 1.055 1 S CA 0.000 58.183 58.200 -0.029 0.000 1.107 1 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 2 R N 1.784 122.278 120.500 -0.010 0.000 2.490 2 R HA 0.447 4.787 4.340 -0.000 0.000 0.278 2 R C -2.412 173.891 176.300 0.006 0.000 1.069 2 R CA -1.608 54.490 56.100 -0.002 0.000 1.080 2 R CB -0.088 30.210 30.300 -0.003 0.000 1.030 2 R HN 0.436 nan 8.270 nan 0.000 0.491 3 P HA 0.007 nan 4.420 nan 0.000 0.268 3 P C -0.443 176.846 177.300 -0.018 0.000 1.204 3 P CA 0.457 63.563 63.100 0.010 0.000 0.768 3 P CB 0.593 32.294 31.700 0.002 0.000 0.842 4 I N 3.183 123.764 120.570 0.018 0.000 2.330 4 I HA 0.166 4.336 4.170 -0.000 0.000 0.286 4 I C 0.136 176.245 176.117 -0.012 0.000 1.025 4 I CA -1.056 60.254 61.300 0.017 0.000 1.197 4 I CB 1.571 39.619 38.000 0.080 0.000 1.358 4 I HN -0.020 nan 8.210 nan 0.000 0.467 5 V N 7.691 127.517 119.914 -0.146 0.000 2.389 5 V HA 0.269 4.389 4.120 -0.000 0.000 0.264 5 V C 0.269 176.383 176.094 0.033 0.000 1.049 5 V CA -0.202 62.032 62.300 -0.110 0.000 0.932 5 V CB 1.636 33.236 31.823 -0.373 0.000 1.011 5 V HN 0.547 nan 8.190 nan 0.000 0.475 6 I N 6.151 126.765 120.570 0.074 0.000 2.362 6 I HA 0.611 4.780 4.170 -0.000 0.000 0.289 6 I C 0.256 176.413 176.117 0.066 0.000 0.994 6 I CA 0.217 61.554 61.300 0.061 0.000 1.158 6 I CB 1.487 39.502 38.000 0.025 0.000 1.315 6 I HN 0.785 nan 8.210 nan 0.000 0.451 7 S N 5.537 121.276 115.700 0.066 0.000 2.740 7 S HA 1.053 5.523 4.470 -0.000 0.000 0.300 7 S C -0.338 174.160 174.600 -0.169 0.000 1.147 7 S CA -0.214 58.022 58.200 0.059 0.000 0.871 7 S CB 2.086 65.429 63.200 0.239 0.000 1.173 7 S HN 1.190 nan 8.310 nan 0.000 0.510 8 G N -0.188 108.519 108.800 -0.155 0.000 2.347 8 G HA2 0.390 4.350 3.960 -0.000 0.000 0.321 8 G HA3 0.390 4.350 3.960 -0.000 0.000 0.321 8 G C -3.713 171.086 174.900 -0.168 0.000 1.412 8 G CA -0.863 43.973 45.100 -0.440 0.000 0.990 8 G HN 0.698 nan 8.290 nan 0.000 0.637 9 P HA 0.378 nan 4.420 nan 0.000 0.271 9 P C 0.128 177.379 177.300 -0.082 0.000 1.216 9 P CA -0.095 62.972 63.100 -0.055 0.000 0.776 9 P CB 0.917 32.606 31.700 -0.019 0.000 0.881 10 S N 1.013 116.679 115.700 -0.056 0.000 2.584 10 S HA 0.515 4.985 4.470 -0.000 0.000 0.273 10 S C 1.351 175.919 174.600 -0.053 0.000 1.311 10 S CA 0.261 58.425 58.200 -0.060 0.000 1.034 10 S CB 0.584 63.752 63.200 -0.053 0.000 0.939 10 S HN 0.914 nan 8.310 nan 0.000 0.513 11 G N 1.093 109.860 108.800 -0.056 0.000 2.195 11 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.224 11 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.224 11 G C 0.777 175.647 174.900 -0.051 0.000 0.990 11 G CA 0.359 45.430 45.100 -0.047 0.000 0.639 11 G HN 0.979 nan 8.290 nan 0.000 0.514 12 T N -1.341 113.173 114.554 -0.067 0.000 3.055 12 T HA 0.408 4.758 4.350 -0.000 0.000 0.265 12 T C 2.370 177.028 174.700 -0.070 0.000 1.111 12 T CA 1.803 63.857 62.100 -0.076 0.000 1.118 12 T CB 0.244 69.040 68.868 -0.120 0.000 0.909 12 T HN 2.201 nan 8.240 nan 0.000 0.501 13 G N 1.287 110.048 108.800 -0.066 0.000 2.179 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 13 G C 0.720 175.584 174.900 -0.060 0.000 0.990 13 G CA 0.358 45.424 45.100 -0.057 0.000 0.646 13 G HN 0.489 nan 8.290 nan 0.000 0.517 14 K N 1.066 121.420 120.400 -0.077 0.000 2.113 14 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 14 K C 2.886 179.458 176.600 -0.047 0.000 1.047 14 K CA 2.318 58.561 56.287 -0.074 0.000 0.928 14 K CB -0.231 32.210 32.500 -0.099 0.000 0.716 14 K HN 0.652 nan 8.250 nan 0.000 0.446 15 S N -0.064 115.605 115.700 -0.051 0.000 2.348 15 S HA -0.154 4.315 4.470 -0.000 0.000 0.221 15 S C 2.027 176.603 174.600 -0.039 0.000 1.033 15 S CA 1.903 60.076 58.200 -0.045 0.000 1.010 15 S CB -1.055 62.113 63.200 -0.054 0.000 0.891 15 S HN 0.284 nan 8.310 nan 0.000 0.442 16 T N 3.223 117.748 114.554 -0.048 0.000 2.699 16 T HA -0.027 4.323 4.350 -0.000 0.000 0.268 16 T C 1.774 176.431 174.700 -0.071 0.000 1.036 16 T CA 1.502 63.566 62.100 -0.061 0.000 1.147 16 T CB -0.690 68.137 68.868 -0.068 0.000 0.862 16 T HN 0.237 nan 8.240 nan 0.000 0.446 17 L N 0.045 121.244 121.223 -0.040 0.000 1.989 17 L HA -0.077 4.263 4.340 -0.000 0.000 0.211 17 L C 2.591 179.505 176.870 0.073 0.000 1.071 17 L CA 1.411 56.260 54.840 0.015 0.000 0.749 17 L CB -0.446 41.639 42.059 0.043 0.000 0.890 17 L HN 0.259 nan 8.230 nan 0.000 0.431 18 L N -0.384 120.869 121.223 0.050 0.000 2.093 18 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 18 L C 2.682 179.619 176.870 0.112 0.000 1.085 18 L CA 1.167 56.054 54.840 0.079 0.000 0.755 18 L CB -0.408 41.657 42.059 0.010 0.000 0.904 18 L HN 0.278 nan 8.230 nan 0.000 0.435 19 K N 0.692 121.114 120.400 0.035 0.000 2.057 19 K HA -0.194 4.126 4.320 -0.000 0.000 0.206 19 K C 2.015 178.671 176.600 0.093 0.000 1.050 19 K CA 1.359 57.674 56.287 0.046 0.000 0.935 19 K CB 0.087 32.585 32.500 -0.003 0.000 0.715 19 K HN 0.219 nan 8.250 nan 0.000 0.439 20 K N 0.492 120.895 120.400 0.006 0.000 2.155 20 K HA -0.115 4.205 4.320 -0.000 0.000 0.203 20 K C 2.079 178.770 176.600 0.151 0.000 1.052 20 K CA 0.797 57.033 56.287 -0.084 0.000 0.948 20 K CB -0.089 32.102 32.500 -0.514 0.000 0.728 20 K HN 0.102 nan 8.250 nan 0.000 0.448 21 L N 0.155 121.573 121.223 0.325 0.000 2.044 21 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 21 L C 1.770 178.917 176.870 0.461 0.000 1.075 21 L CA 1.664 56.792 54.840 0.481 0.000 0.747 21 L CB -0.372 41.865 42.059 0.297 0.000 0.903 21 L HN -0.019 nan 8.230 nan 0.000 0.435 22 F N -0.197 119.856 119.950 0.172 0.000 2.365 22 F HA -0.011 4.516 4.527 -0.000 0.000 0.300 22 F C 2.372 178.264 175.800 0.154 0.000 1.090 22 F CA 0.909 59.015 58.000 0.176 0.000 1.408 22 F CB -0.950 38.097 39.000 0.078 0.000 1.060 22 F HN 0.212 nan 8.300 nan 0.000 0.534 23 A N -0.591 122.394 122.820 0.275 0.000 1.874 23 A HA -0.139 4.180 4.320 -0.000 0.000 0.214 23 A C 2.180 179.814 177.584 0.084 0.000 1.189 23 A CA 1.373 53.498 52.037 0.148 0.000 0.615 23 A CB -0.677 18.379 19.000 0.094 0.000 0.830 23 A HN 0.349 nan 8.150 nan 0.000 0.443 24 E N -1.704 118.546 120.200 0.083 0.000 2.152 24 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 24 E C -0.611 175.783 176.600 -0.344 0.000 0.983 24 E CA 0.606 56.936 56.400 -0.117 0.000 0.818 24 E CB 0.011 29.681 29.700 -0.049 0.000 0.758 24 E HN 0.672 nan 8.360 nan 0.000 0.467 25 Y N -0.489 119.920 120.300 0.181 0.000 2.787 25 Y HA 0.279 4.828 4.550 -0.000 0.000 0.352 25 Y C -2.060 173.852 175.900 0.020 0.000 1.027 25 Y CA -2.223 55.943 58.100 0.109 0.000 1.219 25 Y CB 1.534 40.129 38.460 0.226 0.000 1.110 25 Y HN 0.084 nan 8.280 nan 0.000 0.614 26 P HA -0.012 nan 4.420 nan 0.000 0.231 26 P C 0.300 177.594 177.300 -0.009 0.000 1.168 26 P CA 1.235 64.362 63.100 0.046 0.000 0.779 26 P CB 0.631 32.354 31.700 0.038 0.000 0.844 27 D N -1.856 118.516 120.400 -0.047 0.000 2.469 27 D HA 0.121 4.761 4.640 -0.000 0.000 0.213 27 D C 0.860 177.050 176.300 -0.184 0.000 1.135 27 D CA 0.321 54.269 54.000 -0.086 0.000 0.834 27 D CB 0.512 41.276 40.800 -0.062 0.000 1.009 27 D HN 0.108 nan 8.370 nan 0.000 0.507 28 S N -0.104 115.405 115.700 -0.318 0.000 2.511 28 S HA 0.180 4.650 4.470 -0.000 0.000 0.214 28 S C 0.257 174.321 174.600 -0.894 0.000 0.997 28 S CA -0.114 57.715 58.200 -0.618 0.000 0.908 28 S CB 0.540 63.233 63.200 -0.844 0.000 0.803 28 S HN 0.023 nan 8.310 nan 0.000 0.504 29 F N 0.977 120.705 119.950 -0.370 0.000 2.579 29 F HA 0.754 5.281 4.527 -0.000 0.000 0.324 29 F C 0.563 176.104 175.800 -0.431 0.000 1.058 29 F CA -1.011 56.659 58.000 -0.550 0.000 0.944 29 F CB 1.767 40.078 39.000 -1.150 0.000 1.245 29 F HN 0.003 nan 8.300 nan 0.000 0.477 30 G N 1.162 109.985 108.800 0.038 0.000 2.768 30 G HA2 0.532 4.492 3.960 -0.000 0.000 0.297 30 G HA3 0.532 4.492 3.960 -0.000 0.000 0.297 30 G C -1.849 173.146 174.900 0.158 0.000 1.430 30 G CA -0.648 44.535 45.100 0.138 0.000 1.030 30 G HN 0.250 nan 8.290 nan 0.000 0.553 31 F N 1.341 121.481 119.950 0.316 0.000 2.406 31 F HA 0.530 5.057 4.527 -0.000 0.000 0.327 31 F C 1.501 177.375 175.800 0.123 0.000 1.153 31 F CA -0.347 57.758 58.000 0.176 0.000 1.218 31 F CB 1.452 40.504 39.000 0.087 0.000 1.215 31 F HN 0.453 nan 8.300 nan 0.000 0.570 32 S N 0.804 116.683 115.700 0.299 0.000 2.548 32 S HA 0.336 4.806 4.470 -0.000 0.000 0.277 32 S C -0.545 174.149 174.600 0.156 0.000 1.315 32 S CA -1.020 57.293 58.200 0.188 0.000 1.050 32 S CB 0.765 64.062 63.200 0.160 0.000 0.918 32 S HN 0.404 nan 8.310 nan 0.000 0.497 33 V N 4.758 124.739 119.914 0.112 0.000 2.425 33 V HA 0.094 4.213 4.120 -0.000 0.000 0.276 33 V C 1.006 177.155 176.094 0.091 0.000 1.017 33 V CA 0.074 62.415 62.300 0.068 0.000 1.062 33 V CB 0.051 31.905 31.823 0.052 0.000 0.997 33 V HN 1.022 nan 8.190 nan 0.000 0.476 34 S N 3.930 119.686 115.700 0.094 0.000 2.576 34 S HA 0.243 4.713 4.470 -0.000 0.000 0.272 34 S C 0.452 175.222 174.600 0.282 0.000 1.352 34 S CA -0.427 57.909 58.200 0.227 0.000 1.021 34 S CB 0.618 63.998 63.200 0.300 0.000 0.887 34 S HN 0.848 nan 8.310 nan 0.000 0.542 35 S N 1.252 117.178 115.700 0.377 0.000 2.509 35 S HA 0.690 5.160 4.470 -0.000 0.000 0.297 35 S C -0.102 174.698 174.600 0.333 0.000 1.118 35 S CA -0.693 57.724 58.200 0.362 0.000 1.074 35 S CB 1.792 65.267 63.200 0.458 0.000 1.038 35 S HN 0.693 nan 8.310 nan 0.000 0.498 36 T N 0.058 114.638 114.554 0.043 0.000 2.868 36 T HA 0.494 4.844 4.350 -0.000 0.000 0.306 36 T C 0.647 175.247 174.700 -0.165 0.000 1.224 36 T CA -0.330 61.569 62.100 -0.335 0.000 1.012 36 T CB 1.466 69.794 68.868 -0.900 0.000 1.221 36 T HN 0.681 nan 8.240 nan 0.000 0.499 37 T N 0.086 114.463 114.554 -0.294 0.000 3.069 37 T HA 0.287 4.637 4.350 -0.000 0.000 0.252 37 T C 0.754 175.399 174.700 -0.091 0.000 1.053 37 T CA -0.249 61.773 62.100 -0.130 0.000 0.964 37 T CB -0.037 68.738 68.868 -0.155 0.000 1.005 37 T HN 0.483 nan 8.240 nan 0.000 0.532 38 R N 2.141 122.535 120.500 -0.177 0.000 2.401 38 R HA 0.187 4.527 4.340 -0.000 0.000 0.299 38 R C -0.598 175.744 176.300 0.069 0.000 1.064 38 R CA -0.093 55.962 56.100 -0.074 0.000 1.000 38 R CB 0.057 30.278 30.300 -0.132 0.000 0.973 38 R HN 0.144 nan 8.270 nan 0.000 0.438 39 T N 7.830 122.389 114.554 0.008 0.000 2.891 39 T HA 0.003 4.352 4.350 -0.000 0.000 0.296 39 T C -2.129 172.486 174.700 -0.141 0.000 1.025 39 T CA -0.378 61.691 62.100 -0.051 0.000 1.149 39 T CB 0.378 69.218 68.868 -0.048 0.000 1.007 39 T HN 0.523 nan 8.240 nan 0.000 0.528 40 P HA 0.100 nan 4.420 nan 0.000 0.270 40 P C 0.193 177.335 177.300 -0.262 0.000 1.216 40 P CA -0.102 62.548 63.100 -0.749 0.000 0.788 40 P CB 0.551 31.770 31.700 -0.801 0.000 0.883 41 R N 0.418 120.833 120.500 -0.141 0.000 2.943 41 R HA 0.730 5.069 4.340 -0.000 0.000 0.246 41 R C -0.637 175.655 176.300 -0.014 0.000 1.201 41 R CA -1.506 54.582 56.100 -0.020 0.000 1.056 41 R CB 0.284 30.626 30.300 0.070 0.000 1.243 41 R HN 0.446 nan 8.270 nan 0.000 0.498 42 A N 0.246 123.072 122.820 0.010 0.000 2.395 42 A HA 0.469 4.789 4.320 -0.000 0.000 0.286 42 A C 0.857 178.465 177.584 0.040 0.000 1.193 42 A CA 0.806 52.852 52.037 0.014 0.000 0.852 42 A CB -0.720 18.288 19.000 0.013 0.000 1.118 42 A HN 0.861 nan 8.150 nan 0.000 0.524 43 G N 2.035 110.860 108.800 0.042 0.000 2.168 43 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.197 43 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.197 43 G C -0.181 174.780 174.900 0.101 0.000 0.997 43 G CA 0.109 45.248 45.100 0.064 0.000 0.658 43 G HN 0.754 nan 8.290 nan 0.000 0.513 44 E N -0.020 120.248 120.200 0.113 0.000 2.204 44 E HA 0.572 4.922 4.350 -0.000 0.000 0.276 44 E C -0.451 176.257 176.600 0.180 0.000 0.974 44 E CA -0.789 55.736 56.400 0.210 0.000 0.815 44 E CB 2.605 32.496 29.700 0.318 0.000 1.119 44 E HN 0.205 nan 8.360 nan 0.000 0.393 45 V N 2.568 122.637 119.914 0.258 0.000 2.443 45 V HA 0.163 4.283 4.120 -0.000 0.000 0.293 45 V C 0.226 176.510 176.094 0.317 0.000 1.021 45 V CA -1.243 61.186 62.300 0.215 0.000 0.848 45 V CB 1.325 33.234 31.823 0.143 0.000 0.998 45 V HN 0.639 nan 8.190 nan 0.000 0.424 46 N N 2.824 121.724 118.700 0.333 0.000 2.225 46 N HA -0.023 4.717 4.740 -0.000 0.000 0.257 46 N C 1.473 177.116 175.510 0.221 0.000 1.252 46 N CA 2.173 55.443 53.050 0.367 0.000 0.833 46 N CB 0.953 39.602 38.487 0.271 0.000 1.068 46 N HN 1.280 nan 8.380 nan 0.000 0.468 47 G N 2.100 111.008 108.800 0.180 0.000 2.245 47 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.264 47 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.264 47 G C 0.910 175.864 174.900 0.091 0.000 0.985 47 G CA 1.205 46.371 45.100 0.110 0.000 0.625 47 G HN 0.693 nan 8.290 nan 0.000 0.536 48 K N -0.778 119.689 120.400 0.112 0.000 2.494 48 K HA 0.155 4.475 4.320 -0.000 0.000 0.201 48 K C 1.645 178.275 176.600 0.049 0.000 1.338 48 K CA 0.498 56.834 56.287 0.082 0.000 0.935 48 K CB 0.049 32.604 32.500 0.092 0.000 1.514 48 K HN 0.147 nan 8.250 nan 0.000 0.490 49 D N -0.550 119.916 120.400 0.110 0.000 2.120 49 D HA -0.034 4.606 4.640 -0.000 0.000 0.202 49 D C -0.127 176.010 176.300 -0.270 0.000 0.972 49 D CA 1.299 55.312 54.000 0.023 0.000 0.837 49 D CB 0.358 41.309 40.800 0.252 0.000 0.989 49 D HN 0.093 nan 8.370 nan 0.000 0.469 50 Y N -0.418 119.836 120.300 -0.077 0.000 2.571 50 Y HA 0.220 4.770 4.550 -0.000 0.000 0.341 50 Y C -0.220 175.465 175.900 -0.359 0.000 1.076 50 Y CA -1.121 56.734 58.100 -0.407 0.000 1.029 50 Y CB 1.174 39.005 38.460 -1.048 0.000 1.308 50 Y HN -0.280 nan 8.280 nan 0.000 0.461 51 N N 2.543 121.215 118.700 -0.047 0.000 2.399 51 N HA 0.150 4.890 4.740 -0.000 0.000 0.259 51 N C -1.416 174.064 175.510 -0.049 0.000 1.160 51 N CA 0.266 53.331 53.050 0.025 0.000 0.946 51 N CB 0.010 38.535 38.487 0.064 0.000 1.156 51 N HN 0.376 nan 8.380 nan 0.000 0.489 52 F N 1.714 121.749 119.950 0.141 0.000 2.424 52 F HA 0.199 4.725 4.527 -0.000 0.000 0.356 52 F C 1.220 177.061 175.800 0.069 0.000 1.110 52 F CA -0.717 57.335 58.000 0.086 0.000 1.161 52 F CB 0.657 39.690 39.000 0.055 0.000 1.115 52 F HN 0.141 nan 8.300 nan 0.000 0.507 53 V N -0.285 119.754 119.914 0.208 0.000 3.285 53 V HA 0.813 4.933 4.120 -0.000 0.000 0.302 53 V C -0.210 175.951 176.094 0.111 0.000 1.247 53 V CA -0.901 61.489 62.300 0.150 0.000 1.035 53 V CB 1.421 33.336 31.823 0.153 0.000 1.223 53 V HN 0.619 nan 8.190 nan 0.000 0.475 54 S N -1.521 114.223 115.700 0.072 0.000 2.621 54 S HA 0.577 5.047 4.470 -0.000 0.000 0.302 54 S C 0.720 175.320 174.600 -0.001 0.000 1.093 54 S CA -0.134 58.084 58.200 0.030 0.000 1.017 54 S CB 1.372 64.581 63.200 0.015 0.000 1.077 54 S HN 0.895 nan 8.310 nan 0.000 0.517 55 V N 1.090 120.978 119.914 -0.043 0.000 2.370 55 V HA -0.233 3.887 4.120 -0.000 0.000 0.252 55 V C 1.885 177.896 176.094 -0.139 0.000 1.068 55 V CA 2.361 64.585 62.300 -0.126 0.000 1.061 55 V CB -0.822 30.963 31.823 -0.062 0.000 0.656 55 V HN 0.845 nan 8.190 nan 0.000 0.455 56 D N -0.617 119.742 120.400 -0.069 0.000 2.162 56 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 56 D C 2.247 178.514 176.300 -0.054 0.000 0.967 56 D CA 0.934 54.895 54.000 -0.065 0.000 0.840 56 D CB -0.128 40.648 40.800 -0.040 0.000 0.972 56 D HN 0.555 nan 8.370 nan 0.000 0.482 57 E N -0.158 120.028 120.200 -0.023 0.000 2.077 57 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 57 E C 1.809 178.398 176.600 -0.019 0.000 0.989 57 E CA 0.568 56.957 56.400 -0.019 0.000 0.800 57 E CB -0.135 29.570 29.700 0.008 0.000 0.746 57 E HN 0.198 nan 8.360 nan 0.000 0.452 58 F N 1.882 121.739 119.950 -0.155 0.000 2.084 58 F HA -0.147 4.380 4.527 0.000 0.000 0.296 58 F C 1.990 177.639 175.800 -0.253 0.000 1.111 58 F CA 1.464 59.365 58.000 -0.166 0.000 1.224 58 F CB 0.084 38.879 39.000 -0.342 0.000 0.991 58 F HN -0.202 nan 8.300 nan 0.000 0.471 59 K N -0.154 120.160 120.400 -0.143 0.000 2.103 59 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 59 K C 2.218 178.733 176.600 -0.142 0.000 1.048 59 K CA 1.776 57.934 56.287 -0.216 0.000 0.930 59 K CB -0.619 31.755 32.500 -0.210 0.000 0.716 59 K HN 0.405 nan 8.250 nan 0.000 0.444 60 S N 0.467 116.102 115.700 -0.109 0.000 2.453 60 S HA -0.065 4.404 4.470 -0.000 0.000 0.231 60 S C 1.944 176.473 174.600 -0.118 0.000 1.005 60 S CA 0.687 58.831 58.200 -0.093 0.000 0.949 60 S CB -0.103 63.052 63.200 -0.075 0.000 0.774 60 S HN 0.169 nan 8.310 nan 0.000 0.510 61 M N 0.748 120.249 119.600 -0.165 0.000 2.288 61 M HA 0.231 4.711 4.480 -0.000 0.000 0.266 61 M C 1.855 178.053 176.300 -0.170 0.000 1.072 61 M CA 1.092 56.228 55.300 -0.273 0.000 1.132 61 M CB -0.328 31.955 32.600 -0.528 0.000 1.386 61 M HN 0.332 nan 8.290 nan 0.000 0.432 62 I N 0.543 121.078 120.570 -0.059 0.000 2.252 62 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 62 I C 2.332 178.468 176.117 0.031 0.000 1.102 62 I CA 1.308 62.607 61.300 -0.002 0.000 1.385 62 I CB -0.539 37.272 38.000 -0.315 0.000 1.064 62 I HN 0.335 nan 8.210 nan 0.000 0.414 63 K N 0.359 120.749 120.400 -0.016 0.000 2.296 63 K HA -0.035 4.285 4.320 -0.000 0.000 0.200 63 K C 1.042 177.641 176.600 -0.001 0.000 1.048 63 K CA 1.096 57.389 56.287 0.010 0.000 0.966 63 K CB -0.262 32.236 32.500 -0.003 0.000 0.754 63 K HN 0.185 nan 8.250 nan 0.000 0.466 64 N N 1.772 120.450 118.700 -0.036 0.000 2.383 64 N HA 0.000 4.740 4.740 -0.000 0.000 0.192 64 N C -0.610 174.872 175.510 -0.046 0.000 1.141 64 N CA 0.136 53.156 53.050 -0.050 0.000 0.851 64 N CB -0.091 38.345 38.487 -0.086 0.000 0.976 64 N HN 0.232 nan 8.380 nan 0.000 0.465 65 N N 0.589 119.285 118.700 -0.006 0.000 2.735 65 N HA -0.200 4.539 4.740 -0.000 0.000 0.248 65 N C -0.090 175.406 175.510 -0.022 0.000 1.083 65 N CA 0.536 53.610 53.050 0.040 0.000 0.703 65 N CB -0.916 37.600 38.487 0.048 0.000 1.005 65 N HN 0.560 nan 8.380 nan 0.000 0.550 66 E N -1.035 119.064 120.200 -0.168 0.000 2.481 66 E HA 0.015 4.364 4.350 -0.000 0.000 0.195 66 E C -0.111 176.268 176.600 -0.369 0.000 1.047 66 E CA 0.426 56.629 56.400 -0.329 0.000 0.867 66 E CB 0.157 29.537 29.700 -0.534 0.000 0.858 66 E HN 0.234 nan 8.360 nan 0.000 0.513 67 F N -0.014 119.933 119.950 -0.005 0.000 2.421 67 F HA 0.257 4.784 4.527 -0.000 0.000 0.337 67 F C 1.231 177.106 175.800 0.126 0.000 1.105 67 F CA -0.639 57.402 58.000 0.069 0.000 1.049 67 F CB 0.855 39.956 39.000 0.169 0.000 1.139 67 F HN -0.173 nan 8.300 nan 0.000 0.479 68 I N 0.873 121.647 120.570 0.340 0.000 2.277 68 I HA -0.111 4.058 4.170 -0.000 0.000 0.243 68 I C -0.148 176.110 176.117 0.235 0.000 1.094 68 I CA 0.996 62.440 61.300 0.239 0.000 1.393 68 I CB -0.003 38.115 38.000 0.195 0.000 1.078 68 I HN 0.605 nan 8.210 nan 0.000 0.417 69 E N -0.013 120.358 120.200 0.285 0.000 2.388 69 E HA 0.354 4.704 4.350 -0.000 0.000 0.280 69 E C -1.341 175.393 176.600 0.223 0.000 1.019 69 E CA -0.935 55.559 56.400 0.158 0.000 0.806 69 E CB 0.883 30.634 29.700 0.085 0.000 1.246 69 E HN 0.241 nan 8.360 nan 0.000 0.443 70 W N 0.445 121.723 121.300 -0.036 0.000 3.066 70 W HA 0.876 5.536 4.660 -0.001 0.000 0.330 70 W C -1.785 174.664 176.519 -0.118 0.000 1.253 70 W CA -0.767 56.513 57.345 -0.109 0.000 1.187 70 W CB 0.599 29.852 29.460 -0.345 0.000 1.434 70 W HN 0.994 nan 8.180 nan 0.000 0.572 71 A N 0.869 123.748 122.820 0.097 0.000 2.568 71 A HA 0.648 4.967 4.320 -0.000 0.000 0.291 71 A C -1.883 175.526 177.584 -0.292 0.000 1.159 71 A CA -0.863 51.020 52.037 -0.258 0.000 0.679 71 A CB 2.274 20.947 19.000 -0.546 0.000 1.285 71 A HN 0.634 nan 8.150 nan 0.000 0.428 72 Q N 0.186 119.746 119.800 -0.399 0.000 2.325 72 Q HA 0.622 4.962 4.340 -0.000 0.000 0.270 72 Q C -2.125 173.772 176.000 -0.172 0.000 1.020 72 Q CA -0.411 55.113 55.803 -0.464 0.000 0.785 72 Q CB 1.053 29.485 28.738 -0.511 0.000 1.259 72 Q HN 0.502 nan 8.270 nan 0.000 0.452 73 F N 2.053 121.965 119.950 -0.063 0.000 2.382 73 F HA 0.292 4.819 4.527 -0.001 0.000 0.361 73 F C 0.569 176.356 175.800 -0.021 0.000 1.109 73 F CA -1.176 56.817 58.000 -0.011 0.000 1.031 73 F CB 1.453 40.489 39.000 0.061 0.000 1.234 73 F HN 0.680 nan 8.300 nan 0.000 0.445 74 S N 1.592 117.377 115.700 0.141 0.000 3.445 74 S HA -0.168 4.302 4.470 -0.000 0.000 0.319 74 S C 1.368 175.977 174.600 0.016 0.000 1.209 74 S CA 1.228 59.463 58.200 0.057 0.000 0.934 74 S CB -1.479 61.756 63.200 0.058 0.000 0.999 74 S HN 1.654 nan 8.310 nan 0.000 0.582 75 G N -0.101 108.675 108.800 -0.039 0.000 2.176 75 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.232 75 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.232 75 G C -0.426 174.404 174.900 -0.116 0.000 0.986 75 G CA -0.006 45.040 45.100 -0.091 0.000 0.643 75 G HN 0.589 nan 8.290 nan 0.000 0.522 76 N N 0.375 119.019 118.700 -0.094 0.000 2.421 76 N HA 0.572 5.311 4.740 -0.000 0.000 0.285 76 N C -0.665 174.658 175.510 -0.310 0.000 1.027 76 N CA -0.349 52.618 53.050 -0.138 0.000 0.918 76 N CB 0.883 39.332 38.487 -0.063 0.000 1.152 76 N HN 0.173 nan 8.380 nan 0.000 0.485 77 Y N 1.423 121.371 120.300 -0.587 0.000 2.299 77 Y HA 0.312 4.862 4.550 -0.000 0.000 0.326 77 Y C -0.016 175.313 175.900 -0.952 0.000 1.164 77 Y CA -0.007 57.565 58.100 -0.881 0.000 1.234 77 Y CB 0.554 37.962 38.460 -1.754 0.000 1.219 77 Y HN 0.416 nan 8.280 nan 0.000 0.497 78 Y N -0.139 119.938 120.300 -0.371 0.000 2.634 78 Y HA 0.828 5.378 4.550 -0.001 0.000 0.340 78 Y C 0.450 176.487 175.900 0.228 0.000 1.058 78 Y CA -1.103 56.972 58.100 -0.041 0.000 1.081 78 Y CB 2.499 40.946 38.460 -0.022 0.000 1.295 78 Y HN 0.712 nan 8.280 nan 0.000 0.487 79 G N -0.097 109.005 108.800 0.503 0.000 2.350 79 G HA2 0.416 4.376 3.960 -0.000 0.000 0.305 79 G HA3 0.416 4.376 3.960 -0.000 0.000 0.305 79 G C -1.777 173.412 174.900 0.481 0.000 1.479 79 G CA -0.868 44.477 45.100 0.408 0.000 0.949 79 G HN 0.802 nan 8.290 nan 0.000 0.651 80 S N -0.633 115.332 115.700 0.441 0.000 2.454 80 S HA 0.810 5.280 4.470 -0.000 0.000 0.306 80 S C 0.215 175.039 174.600 0.374 0.000 1.100 80 S CA 0.080 58.499 58.200 0.364 0.000 1.087 80 S CB 1.692 65.039 63.200 0.245 0.000 1.019 80 S HN 1.794 nan 8.310 nan 0.000 0.480 81 T N -0.472 114.184 114.554 0.170 0.000 2.907 81 T HA 0.417 4.766 4.350 -0.000 0.000 0.284 81 T C 1.353 176.045 174.700 -0.013 0.000 1.004 81 T CA -0.840 61.219 62.100 -0.068 0.000 1.063 81 T CB 0.979 69.651 68.868 -0.326 0.000 0.992 81 T HN 0.366 nan 8.240 nan 0.000 0.483 82 V N 2.445 122.340 119.914 -0.031 0.000 2.324 82 V HA -0.198 3.921 4.120 -0.000 0.000 0.250 82 V C 3.110 179.198 176.094 -0.010 0.000 1.060 82 V CA 2.377 64.678 62.300 0.001 0.000 1.042 82 V CB -1.682 30.138 31.823 -0.005 0.000 0.650 82 V HN 1.086 nan 8.190 nan 0.000 0.450 83 A N 0.765 123.557 122.820 -0.047 0.000 1.972 83 A HA -0.184 4.135 4.320 -0.000 0.000 0.219 83 A C 2.434 180.011 177.584 -0.011 0.000 1.169 83 A CA 2.129 54.143 52.037 -0.038 0.000 0.635 83 A CB -0.619 18.340 19.000 -0.069 0.000 0.810 83 A HN 0.676 nan 8.150 nan 0.000 0.446 84 S N -0.548 115.152 115.700 -0.001 0.000 2.461 84 S HA -0.020 4.450 4.470 -0.000 0.000 0.228 84 S C 1.642 176.273 174.600 0.051 0.000 1.005 84 S CA 0.985 59.204 58.200 0.031 0.000 0.942 84 S CB -0.404 62.828 63.200 0.052 0.000 0.776 84 S HN 0.240 nan 8.310 nan 0.000 0.514 85 V N 1.890 121.835 119.914 0.051 0.000 2.283 85 V HA -0.094 4.025 4.120 -0.000 0.000 0.243 85 V C 2.539 178.659 176.094 0.044 0.000 1.039 85 V CA 1.673 64.010 62.300 0.063 0.000 1.016 85 V CB -0.615 31.248 31.823 0.067 0.000 0.650 85 V HN 0.264 nan 8.190 nan 0.000 0.449 86 K N 0.134 120.550 120.400 0.028 0.000 2.089 86 K HA -0.256 4.064 4.320 -0.000 0.000 0.210 86 K C 2.144 178.754 176.600 0.016 0.000 1.048 86 K CA 1.640 57.937 56.287 0.017 0.000 0.926 86 K CB -0.655 31.850 32.500 0.007 0.000 0.714 86 K HN 0.462 nan 8.250 nan 0.000 0.448 87 Q N 0.039 119.850 119.800 0.018 0.000 2.045 87 Q HA -0.162 4.178 4.340 -0.000 0.000 0.206 87 Q C 1.866 177.879 176.000 0.021 0.000 0.991 87 Q CA 2.074 57.888 55.803 0.018 0.000 0.851 87 Q CB -0.145 28.608 28.738 0.024 0.000 0.911 87 Q HN 0.124 nan 8.270 nan 0.000 0.418 88 V N 0.046 119.980 119.914 0.033 0.000 2.324 88 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 88 V C 2.078 178.177 176.094 0.009 0.000 1.060 88 V CA 2.099 64.418 62.300 0.033 0.000 1.042 88 V CB -0.694 31.164 31.823 0.058 0.000 0.650 88 V HN 0.382 nan 8.190 nan 0.000 0.450 89 S N -0.280 115.425 115.700 0.009 0.000 2.436 89 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 89 S C 1.957 176.550 174.600 -0.011 0.000 1.014 89 S CA 0.953 59.149 58.200 -0.005 0.000 0.950 89 S CB -0.237 62.964 63.200 0.002 0.000 0.784 89 S HN 0.623 nan 8.310 nan 0.000 0.504 90 K N 2.111 122.508 120.400 -0.004 0.000 2.097 90 K HA 0.054 4.373 4.320 -0.000 0.000 0.205 90 K C 1.737 178.330 176.600 -0.012 0.000 1.050 90 K CA 1.283 57.566 56.287 -0.007 0.000 0.938 90 K CB -0.460 32.039 32.500 -0.002 0.000 0.718 90 K HN 0.263 nan 8.250 nan 0.000 0.442 91 S N -0.402 115.292 115.700 -0.011 0.000 2.474 91 S HA 0.024 4.494 4.470 -0.000 0.000 0.235 91 S C 1.120 175.701 174.600 -0.031 0.000 0.997 91 S CA 1.041 59.233 58.200 -0.014 0.000 0.949 91 S CB -0.061 63.136 63.200 -0.006 0.000 0.766 91 S HN 0.701 nan 8.310 nan 0.000 0.517 92 G N 0.833 109.608 108.800 -0.042 0.000 2.148 92 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.203 92 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.203 92 G C -0.100 174.742 174.900 -0.098 0.000 0.993 92 G CA -0.169 44.893 45.100 -0.063 0.000 0.661 92 G HN 0.453 nan 8.290 nan 0.000 0.518 93 K N -0.525 119.818 120.400 -0.094 0.000 2.316 93 K HA 0.739 5.059 4.320 -0.000 0.000 0.234 93 K C -0.605 175.925 176.600 -0.117 0.000 1.054 93 K CA -0.684 55.515 56.287 -0.147 0.000 0.879 93 K CB 1.422 33.848 32.500 -0.124 0.000 1.252 93 K HN 0.008 nan 8.250 nan 0.000 0.471 94 T N 0.741 115.203 114.554 -0.153 0.000 2.779 94 T HA 0.157 4.507 4.350 -0.000 0.000 0.280 94 T C -0.767 174.012 174.700 0.130 0.000 0.987 94 T CA -0.427 61.675 62.100 0.004 0.000 0.966 94 T CB 0.581 69.488 68.868 0.065 0.000 0.933 94 T HN 0.530 nan 8.240 nan 0.000 0.442 95 C N 6.468 125.832 119.300 0.107 0.000 2.593 95 C HA 0.499 4.959 4.460 -0.000 0.000 0.409 95 C C -0.170 174.914 174.990 0.157 0.000 1.304 95 C CA -0.785 58.311 59.018 0.129 0.000 2.007 95 C CB -1.307 26.494 27.740 0.102 0.000 2.614 95 C HN 0.624 nan 8.230 nan 0.000 0.585 96 I N 7.348 128.024 120.570 0.176 0.000 2.362 96 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 96 I C -0.335 175.955 176.117 0.287 0.000 0.994 96 I CA -0.498 60.907 61.300 0.174 0.000 1.158 96 I CB 1.108 39.180 38.000 0.120 0.000 1.315 96 I HN 0.519 nan 8.210 nan 0.000 0.451 97 L N 5.602 126.949 121.223 0.207 0.000 2.294 97 L HA 0.348 4.688 4.340 -0.000 0.000 0.283 97 L C 0.001 176.979 176.870 0.180 0.000 1.015 97 L CA -0.279 54.689 54.840 0.212 0.000 0.831 97 L CB 1.120 43.261 42.059 0.136 0.000 1.217 97 L HN 0.407 nan 8.230 nan 0.000 0.420 98 D N 5.898 126.413 120.400 0.190 0.000 2.456 98 D HA 0.445 5.084 4.640 -0.000 0.000 0.219 98 D C -0.610 175.723 176.300 0.057 0.000 1.126 98 D CA -0.109 53.954 54.000 0.105 0.000 0.890 98 D CB 0.386 41.231 40.800 0.074 0.000 1.025 98 D HN 0.419 nan 8.370 nan 0.000 0.511 99 I N -0.436 120.182 120.570 0.080 0.000 3.095 99 I HA 0.560 4.730 4.170 -0.000 0.000 0.310 99 I C -0.512 175.663 176.117 0.097 0.000 1.196 99 I CA -1.144 60.206 61.300 0.082 0.000 0.985 99 I CB 2.031 40.095 38.000 0.108 0.000 1.250 99 I HN -0.004 nan 8.210 nan 0.000 0.446 100 D N 2.760 123.207 120.400 0.079 0.000 2.414 100 D HA 0.106 4.746 4.640 -0.000 0.000 0.251 100 D C 1.060 177.428 176.300 0.113 0.000 1.252 100 D CA -0.539 53.509 54.000 0.080 0.000 0.999 100 D CB 0.764 41.587 40.800 0.037 0.000 1.093 100 D HN 0.872 nan 8.370 nan 0.000 0.515 101 M N -0.859 118.797 119.600 0.095 0.000 2.080 101 M HA -0.237 4.243 4.480 -0.000 0.000 0.260 101 M C 1.989 178.254 176.300 -0.058 0.000 1.068 101 M CA 1.559 56.885 55.300 0.043 0.000 1.109 101 M CB -0.158 32.419 32.600 -0.037 0.000 1.342 101 M HN 0.382 nan 8.290 nan 0.000 0.405 102 Q N -0.223 119.542 119.800 -0.057 0.000 2.181 102 Q HA -0.150 4.190 4.340 -0.000 0.000 0.205 102 Q C 1.877 177.870 176.000 -0.012 0.000 0.980 102 Q CA 1.877 57.639 55.803 -0.068 0.000 0.862 102 Q CB -0.360 28.338 28.738 -0.067 0.000 0.905 102 Q HN 0.771 nan 8.270 nan 0.000 0.429 103 G N -0.366 108.457 108.800 0.039 0.000 2.394 103 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.215 103 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.215 103 G C 1.534 176.533 174.900 0.165 0.000 1.165 103 G CA 0.763 45.919 45.100 0.094 0.000 0.784 103 G HN 0.262 nan 8.290 nan 0.000 0.535 104 V N 1.011 121.053 119.914 0.214 0.000 2.282 104 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 104 V C 2.790 179.038 176.094 0.257 0.000 1.057 104 V CA 2.310 64.836 62.300 0.377 0.000 1.032 104 V CB -0.442 31.638 31.823 0.429 0.000 0.645 104 V HN 0.357 nan 8.190 nan 0.000 0.447 105 K N -0.392 120.057 120.400 0.081 0.000 2.148 105 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 105 K C 2.504 179.142 176.600 0.062 0.000 1.050 105 K CA 1.517 57.813 56.287 0.016 0.000 0.942 105 K CB -0.288 32.146 32.500 -0.111 0.000 0.724 105 K HN 0.397 nan 8.250 nan 0.000 0.446 106 S N 0.501 116.252 115.700 0.085 0.000 2.371 106 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 106 S C 2.002 176.688 174.600 0.143 0.000 1.029 106 S CA 0.680 58.939 58.200 0.100 0.000 0.978 106 S CB -0.044 63.214 63.200 0.096 0.000 0.833 106 S HN 0.045 nan 8.310 nan 0.000 0.466 107 V N 2.393 122.429 119.914 0.204 0.000 2.343 107 V HA -0.155 3.965 4.120 -0.000 0.000 0.247 107 V C 2.380 178.642 176.094 0.280 0.000 1.051 107 V CA 1.758 64.208 62.300 0.249 0.000 1.036 107 V CB -0.525 31.480 31.823 0.304 0.000 0.654 107 V HN 0.477 nan 8.190 nan 0.000 0.451 108 K N 0.353 120.923 120.400 0.283 0.000 2.152 108 K HA -0.100 4.220 4.320 -0.000 0.000 0.206 108 K C 1.847 178.509 176.600 0.103 0.000 1.048 108 K CA 1.451 57.832 56.287 0.158 0.000 0.933 108 K CB -0.315 32.179 32.500 -0.009 0.000 0.721 108 K HN 0.481 nan 8.250 nan 0.000 0.447 109 A N 1.042 123.918 122.820 0.093 0.000 2.276 109 A HA 0.110 4.429 4.320 -0.000 0.000 0.212 109 A C 0.821 178.450 177.584 0.075 0.000 1.230 109 A CA 0.186 52.264 52.037 0.069 0.000 0.844 109 A CB -0.294 18.740 19.000 0.057 0.000 0.860 109 A HN 0.177 nan 8.150 nan 0.000 0.486 110 I N -0.532 120.095 120.570 0.095 0.000 2.905 110 I HA 0.204 4.374 4.170 -0.000 0.000 0.297 110 I C -2.242 173.933 176.117 0.096 0.000 1.358 110 I CA -1.471 59.881 61.300 0.086 0.000 0.975 110 I CB 1.587 39.640 38.000 0.087 0.000 1.857 110 I HN -0.046 nan 8.210 nan 0.000 0.612 111 P HA -0.118 nan 4.420 nan 0.000 0.234 111 P C 1.208 178.552 177.300 0.073 0.000 1.167 111 P CA 0.876 64.030 63.100 0.090 0.000 0.763 111 P CB 0.095 31.835 31.700 0.066 0.000 0.835 112 E N -0.093 120.142 120.200 0.059 0.000 2.268 112 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 112 E C 1.877 178.505 176.600 0.047 0.000 0.995 112 E CA 0.763 57.190 56.400 0.045 0.000 0.836 112 E CB -1.065 28.656 29.700 0.035 0.000 0.763 112 E HN 0.342 nan 8.360 nan 0.000 0.491 113 L N 0.679 121.939 121.223 0.061 0.000 2.109 113 L HA -0.092 4.247 4.340 -0.000 0.000 0.207 113 L C 0.637 177.540 176.870 0.055 0.000 1.086 113 L CA 0.808 55.682 54.840 0.057 0.000 0.760 113 L CB -0.224 41.877 42.059 0.069 0.000 0.910 113 L HN 0.149 nan 8.230 nan 0.000 0.437 114 N N -0.823 117.924 118.700 0.079 0.000 2.780 114 N HA -0.158 4.581 4.740 -0.000 0.000 0.248 114 N C -0.034 175.517 175.510 0.069 0.000 1.102 114 N CA 0.628 53.727 53.050 0.080 0.000 0.697 114 N CB -0.983 37.535 38.487 0.051 0.000 1.028 114 N HN 0.382 nan 8.380 nan 0.000 0.554 115 A N 0.209 123.065 122.820 0.061 0.000 2.409 115 A HA 0.553 4.872 4.320 -0.000 0.000 0.246 115 A C 0.634 178.176 177.584 -0.071 0.000 1.099 115 A CA 0.309 52.291 52.037 -0.091 0.000 0.789 115 A CB 0.411 19.218 19.000 -0.321 0.000 1.053 115 A HN 0.430 nan 8.150 nan 0.000 0.503 116 R N -1.207 119.197 120.500 -0.161 0.000 2.732 116 R HA 0.597 4.937 4.340 -0.000 0.000 0.278 116 R C -1.820 174.408 176.300 -0.120 0.000 0.976 116 R CA -0.222 55.904 56.100 0.043 0.000 0.963 116 R CB 1.330 31.715 30.300 0.142 0.000 1.150 116 R HN 0.545 nan 8.270 nan 0.000 0.478 117 F N 2.296 122.413 119.950 0.279 0.000 2.496 117 F HA 0.355 4.882 4.527 -0.000 0.000 0.341 117 F C -0.679 175.234 175.800 0.188 0.000 1.134 117 F CA -0.854 57.304 58.000 0.264 0.000 0.968 117 F CB 1.536 40.682 39.000 0.243 0.000 1.205 117 F HN 0.181 nan 8.300 nan 0.000 0.436 118 L N 4.936 126.275 121.223 0.195 0.000 2.341 118 L HA 0.635 4.975 4.340 -0.000 0.000 0.278 118 L C -1.764 175.072 176.870 -0.056 0.000 1.005 118 L CA -0.580 54.191 54.840 -0.115 0.000 0.818 118 L CB 1.181 43.066 42.059 -0.290 0.000 1.259 118 L HN 0.464 nan 8.230 nan 0.000 0.418 119 F N 6.439 126.185 119.950 -0.341 0.000 2.426 119 F HA 0.587 5.114 4.527 -0.000 0.000 0.348 119 F C -0.673 174.984 175.800 -0.238 0.000 1.124 119 F CA -0.867 56.890 58.000 -0.404 0.000 1.008 119 F CB 1.036 39.602 39.000 -0.723 0.000 1.139 119 F HN 0.250 nan 8.300 nan 0.000 0.452 120 I N 6.512 126.657 120.570 -0.710 0.000 2.287 120 I HA 0.365 4.535 4.170 -0.000 0.000 0.290 120 I C 0.351 176.026 176.117 -0.736 0.000 1.069 120 I CA -0.491 60.498 61.300 -0.518 0.000 1.237 120 I CB -0.052 37.751 38.000 -0.328 0.000 1.418 120 I HN 0.634 nan 8.210 nan 0.000 0.481 121 A N 9.972 132.550 122.820 -0.403 0.000 2.303 121 A HA 0.854 5.174 4.320 -0.000 0.000 0.317 121 A C -2.417 175.123 177.584 -0.073 0.000 1.149 121 A CA -1.348 50.600 52.037 -0.149 0.000 0.822 121 A CB 0.670 19.813 19.000 0.238 0.000 1.131 121 A HN 0.456 nan 8.150 nan 0.000 0.493 122 P HA 0.294 nan 4.420 nan 0.000 0.281 122 P C -2.295 175.013 177.300 0.013 0.000 1.249 122 P CA -1.526 61.565 63.100 -0.015 0.000 0.810 122 P CB 0.626 32.320 31.700 -0.010 0.000 1.008 123 P HA -0.092 nan 4.420 nan 0.000 0.218 123 P C 0.308 177.618 177.300 0.017 0.000 1.148 123 P CA 1.546 64.653 63.100 0.011 0.000 0.822 123 P CB 0.061 31.764 31.700 0.004 0.000 0.784 124 S N -4.413 111.296 115.700 0.015 0.000 2.587 124 S HA 0.243 4.713 4.470 -0.000 0.000 0.269 124 S C 0.612 175.222 174.600 0.017 0.000 1.154 124 S CA -0.759 57.451 58.200 0.017 0.000 0.824 124 S CB 0.844 64.051 63.200 0.012 0.000 1.118 124 S HN -0.231 nan 8.310 nan 0.000 0.462 125 V N 1.315 121.241 119.914 0.019 0.000 2.332 125 V HA -0.163 3.957 4.120 -0.000 0.000 0.248 125 V C 2.732 178.831 176.094 0.008 0.000 1.055 125 V CA 2.618 64.927 62.300 0.016 0.000 1.038 125 V CB -1.253 30.580 31.823 0.017 0.000 0.651 125 V HN 1.043 nan 8.190 nan 0.000 0.450 126 E N 0.839 121.043 120.200 0.006 0.000 2.021 126 E HA -0.337 4.012 4.350 -0.000 0.000 0.200 126 E C 1.924 178.524 176.600 -0.000 0.000 1.015 126 E CA 2.312 58.714 56.400 0.003 0.000 0.824 126 E CB -0.411 29.291 29.700 0.003 0.000 0.762 126 E HN 0.637 nan 8.360 nan 0.000 0.454 127 D N -0.848 119.552 120.400 -0.000 0.000 2.149 127 D HA -0.170 4.470 4.640 -0.000 0.000 0.198 127 D C 1.930 178.226 176.300 -0.007 0.000 0.990 127 D CA 1.158 55.156 54.000 -0.004 0.000 0.839 127 D CB -0.099 40.698 40.800 -0.004 0.000 0.948 127 D HN 0.236 nan 8.370 nan 0.000 0.460 128 L N 1.397 122.617 121.223 -0.005 0.000 1.976 128 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 128 L C 2.107 178.971 176.870 -0.010 0.000 1.071 128 L CA 2.121 56.955 54.840 -0.010 0.000 0.746 128 L CB -0.883 41.173 42.059 -0.005 0.000 0.890 128 L HN -0.045 nan 8.230 nan 0.000 0.432 129 K N 0.258 120.655 120.400 -0.005 0.000 2.127 129 K HA -0.297 4.023 4.320 -0.000 0.000 0.208 129 K C 2.065 178.659 176.600 -0.009 0.000 1.047 129 K CA 2.391 58.674 56.287 -0.006 0.000 0.927 129 K CB -0.376 32.123 32.500 -0.003 0.000 0.716 129 K HN 0.644 nan 8.250 nan 0.000 0.450 130 K N 0.069 120.464 120.400 -0.009 0.000 2.076 130 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 130 K C 2.215 178.808 176.600 -0.013 0.000 1.051 130 K CA 0.760 57.041 56.287 -0.010 0.000 0.949 130 K CB -0.209 32.286 32.500 -0.008 0.000 0.726 130 K HN 0.042 nan 8.250 nan 0.000 0.443 131 R N 0.850 121.341 120.500 -0.014 0.000 2.105 131 R HA -0.037 4.303 4.340 -0.000 0.000 0.239 131 R C 2.411 178.698 176.300 -0.021 0.000 1.135 131 R CA 1.661 57.750 56.100 -0.019 0.000 0.967 131 R CB -0.479 29.808 30.300 -0.022 0.000 0.861 131 R HN 0.260 nan 8.270 nan 0.000 0.442 132 L N 0.908 122.119 121.223 -0.020 0.000 1.994 132 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 132 L C 2.078 178.936 176.870 -0.020 0.000 1.071 132 L CA 1.514 56.341 54.840 -0.022 0.000 0.745 132 L CB -0.588 41.459 42.059 -0.020 0.000 0.892 132 L HN 0.327 nan 8.230 nan 0.000 0.431 133 E N 0.051 120.241 120.200 -0.017 0.000 2.515 133 E HA -0.087 4.263 4.350 -0.000 0.000 0.201 133 E C 1.965 178.555 176.600 -0.016 0.000 1.071 133 E CA 0.731 57.122 56.400 -0.016 0.000 0.880 133 E CB -0.256 29.436 29.700 -0.013 0.000 0.828 133 E HN 0.534 nan 8.360 nan 0.000 0.540 134 G N 2.085 110.874 108.800 -0.017 0.000 2.394 134 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.214 134 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.214 134 G C 1.676 176.564 174.900 -0.019 0.000 1.176 134 G CA 0.145 45.234 45.100 -0.017 0.000 0.786 134 G HN 0.092 nan 8.290 nan 0.000 0.533 135 R N -0.023 120.463 120.500 -0.022 0.000 2.119 135 R HA -0.067 4.273 4.340 -0.000 0.000 0.246 135 R C 2.219 178.505 176.300 -0.023 0.000 1.146 135 R CA 1.267 57.352 56.100 -0.025 0.000 0.962 135 R CB -0.371 29.912 30.300 -0.029 0.000 0.863 135 R HN 0.522 nan 8.270 nan 0.000 0.442 136 G N -0.355 108.432 108.800 -0.022 0.000 2.217 136 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.246 136 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.246 136 G C 0.580 175.467 174.900 -0.022 0.000 0.990 136 G CA 0.599 45.687 45.100 -0.020 0.000 0.627 136 G HN 0.486 nan 8.290 nan 0.000 0.522 137 T N -0.064 114.475 114.554 -0.026 0.000 3.629 137 T HA 0.580 4.930 4.350 -0.000 0.000 0.317 137 T C -0.021 174.661 174.700 -0.029 0.000 1.690 137 T CA 0.707 62.789 62.100 -0.029 0.000 1.276 137 T CB 0.046 68.894 68.868 -0.034 0.000 1.205 137 T HN 1.213 nan 8.240 nan 0.000 0.824 138 E N 0.283 120.468 120.200 -0.026 0.000 2.411 138 E HA 0.323 4.673 4.350 -0.000 0.000 0.279 138 E C -0.979 175.609 176.600 -0.021 0.000 1.132 138 E CA -0.830 55.555 56.400 -0.025 0.000 0.876 138 E CB 0.367 30.052 29.700 -0.025 0.000 1.335 138 E HN 0.382 nan 8.360 nan 0.000 0.436 139 T N -2.124 112.418 114.554 -0.020 0.000 2.586 139 T HA 0.366 4.716 4.350 -0.000 0.000 0.224 139 T C 1.121 175.812 174.700 -0.015 0.000 0.878 139 T CA 0.419 62.509 62.100 -0.017 0.000 1.153 139 T CB 0.422 69.280 68.868 -0.017 0.000 1.777 139 T HN 0.589 nan 8.240 nan 0.000 0.522 140 E N 0.641 120.833 120.200 -0.013 0.000 2.035 140 E HA 0.085 4.435 4.350 -0.000 0.000 0.191 140 E C 2.111 178.704 176.600 -0.011 0.000 0.966 140 E CA 0.103 56.496 56.400 -0.011 0.000 0.823 140 E CB -0.305 29.389 29.700 -0.010 0.000 0.791 140 E HN 0.604 nan 8.360 nan 0.000 0.459 141 E N 1.093 121.286 120.200 -0.012 0.000 2.049 141 E HA -0.200 4.149 4.350 -0.000 0.000 0.198 141 E C 2.365 178.957 176.600 -0.014 0.000 1.007 141 E CA 1.358 57.750 56.400 -0.012 0.000 0.809 141 E CB -0.218 29.475 29.700 -0.013 0.000 0.749 141 E HN 0.147 nan 8.360 nan 0.000 0.450 142 S N 0.710 116.400 115.700 -0.017 0.000 2.377 142 S HA -0.204 4.266 4.470 -0.000 0.000 0.224 142 S C 2.090 176.680 174.600 -0.017 0.000 1.042 142 S CA 1.316 59.505 58.200 -0.019 0.000 1.086 142 S CB -0.351 62.835 63.200 -0.023 0.000 0.995 142 S HN 0.198 nan 8.310 nan 0.000 0.428 143 I N 1.734 122.294 120.570 -0.016 0.000 2.118 143 I HA -0.270 3.899 4.170 -0.000 0.000 0.241 143 I C 2.252 178.363 176.117 -0.010 0.000 1.070 143 I CA 1.278 62.570 61.300 -0.013 0.000 1.327 143 I CB -0.621 37.371 38.000 -0.013 0.000 1.034 143 I HN 0.281 nan 8.210 nan 0.000 0.405 144 N N 1.056 119.751 118.700 -0.009 0.000 2.094 144 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 144 N C 1.765 177.272 175.510 -0.005 0.000 1.023 144 N CA 1.429 54.476 53.050 -0.006 0.000 0.857 144 N CB -0.254 38.229 38.487 -0.006 0.000 1.013 144 N HN 0.347 nan 8.380 nan 0.000 0.426 145 K N 0.311 120.707 120.400 -0.008 0.000 2.288 145 K HA 0.061 4.381 4.320 -0.000 0.000 0.201 145 K C 1.992 178.589 176.600 -0.006 0.000 1.048 145 K CA 0.487 56.769 56.287 -0.007 0.000 0.956 145 K CB 0.110 32.604 32.500 -0.011 0.000 0.746 145 K HN 0.110 nan 8.250 nan 0.000 0.461 146 R N 0.241 120.737 120.500 -0.007 0.000 2.119 146 R HA 0.041 4.381 4.340 -0.000 0.000 0.222 146 R C 1.945 178.246 176.300 0.002 0.000 1.088 146 R CA 0.728 56.825 56.100 -0.006 0.000 0.984 146 R CB 0.112 30.405 30.300 -0.012 0.000 0.884 146 R HN 0.136 nan 8.270 nan 0.000 0.447 147 L N -0.275 120.950 121.223 0.003 0.000 2.249 147 L HA -0.026 4.314 4.340 -0.000 0.000 0.207 147 L C 2.481 179.359 176.870 0.014 0.000 1.090 147 L CA 0.779 55.624 54.840 0.009 0.000 0.802 147 L CB -0.321 41.741 42.059 0.005 0.000 0.947 147 L HN 0.210 nan 8.230 nan 0.000 0.453 148 S N 0.905 116.610 115.700 0.009 0.000 2.356 148 S HA -0.170 4.299 4.470 -0.000 0.000 0.223 148 S C 2.129 176.739 174.600 0.016 0.000 1.032 148 S CA 0.935 59.141 58.200 0.010 0.000 1.005 148 S CB -0.466 62.737 63.200 0.004 0.000 0.867 148 S HN 0.306 nan 8.310 nan 0.000 0.449 149 A N 1.252 124.081 122.820 0.015 0.000 2.172 149 A HA 0.480 4.800 4.320 -0.000 0.000 0.216 149 A C 2.301 179.911 177.584 0.042 0.000 1.154 149 A CA 1.329 53.379 52.037 0.020 0.000 0.701 149 A CB -1.035 17.972 19.000 0.012 0.000 0.789 149 A HN 0.855 nan 8.150 nan 0.000 0.465 150 A N -1.131 121.717 122.820 0.045 0.000 1.911 150 A HA 0.005 4.324 4.320 -0.000 0.000 0.212 150 A C 2.057 179.694 177.584 0.089 0.000 1.189 150 A CA 1.515 53.596 52.037 0.074 0.000 0.639 150 A CB -0.370 18.664 19.000 0.057 0.000 0.839 150 A HN 0.432 nan 8.150 nan 0.000 0.449 151 Q N 0.226 120.060 119.800 0.058 0.000 2.226 151 Q HA -0.042 4.298 4.340 -0.000 0.000 0.204 151 Q C 1.890 177.920 176.000 0.049 0.000 0.975 151 Q CA 1.790 57.622 55.803 0.049 0.000 0.866 151 Q CB -0.542 28.215 28.738 0.031 0.000 0.915 151 Q HN 0.588 nan 8.270 nan 0.000 0.440 152 A N -0.025 122.825 122.820 0.050 0.000 1.840 152 A HA -0.164 4.156 4.320 -0.000 0.000 0.214 152 A C 2.001 179.632 177.584 0.078 0.000 1.198 152 A CA 1.390 53.455 52.037 0.046 0.000 0.608 152 A CB -0.655 18.360 19.000 0.026 0.000 0.839 152 A HN 0.479 nan 8.150 nan 0.000 0.443 153 E N -0.269 119.997 120.200 0.111 0.000 2.049 153 E HA -0.221 4.129 4.350 -0.000 0.000 0.198 153 E C 1.946 178.608 176.600 0.104 0.000 1.007 153 E CA 1.456 57.967 56.400 0.185 0.000 0.809 153 E CB -0.319 29.561 29.700 0.301 0.000 0.749 153 E HN 0.574 nan 8.360 nan 0.000 0.450 154 L N 0.211 121.500 121.223 0.109 0.000 2.081 154 L HA -0.288 4.052 4.340 -0.000 0.000 0.212 154 L C 2.486 179.327 176.870 -0.048 0.000 1.080 154 L CA 1.208 56.054 54.840 0.011 0.000 0.754 154 L CB -0.440 41.663 42.059 0.074 0.000 0.893 154 L HN 0.214 nan 8.230 nan 0.000 0.433 155 A N -0.890 121.938 122.820 0.012 0.000 1.877 155 A HA -0.302 4.018 4.320 -0.000 0.000 0.216 155 A C 2.178 179.775 177.584 0.021 0.000 1.186 155 A CA 1.718 53.764 52.037 0.015 0.000 0.620 155 A CB -0.987 18.036 19.000 0.038 0.000 0.822 155 A HN 0.471 nan 8.150 nan 0.000 0.443 156 Y N 0.643 120.889 120.300 -0.090 0.000 2.333 156 Y HA -0.020 4.530 4.550 -0.000 0.000 0.290 156 Y C 2.492 178.301 175.900 -0.151 0.000 1.144 156 Y CA 0.642 58.679 58.100 -0.104 0.000 1.228 156 Y CB -0.398 38.023 38.460 -0.065 0.000 0.985 156 Y HN 0.306 nan 8.280 nan 0.000 0.542 157 A N -0.457 122.224 122.820 -0.232 0.000 2.016 157 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 157 A C 1.948 179.378 177.584 -0.256 0.000 1.162 157 A CA 1.272 53.079 52.037 -0.383 0.000 0.662 157 A CB -0.419 18.043 19.000 -0.898 0.000 0.812 157 A HN 0.519 nan 8.150 nan 0.000 0.450 158 E N -0.337 119.751 120.200 -0.187 0.000 2.427 158 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 158 E C 1.409 177.926 176.600 -0.138 0.000 1.028 158 E CA 0.979 57.302 56.400 -0.129 0.000 0.864 158 E CB -0.061 29.590 29.700 -0.082 0.000 0.813 158 E HN 0.736 nan 8.360 nan 0.000 0.514 159 T N -2.577 111.857 114.554 -0.200 0.000 3.317 159 T HA 0.182 4.532 4.350 -0.000 0.000 0.250 159 T C 1.447 176.003 174.700 -0.240 0.000 1.106 159 T CA 0.242 62.216 62.100 -0.210 0.000 0.986 159 T CB 0.056 68.782 68.868 -0.235 0.000 1.010 159 T HN 0.190 nan 8.240 nan 0.000 0.560 160 G N 0.766 109.439 108.800 -0.212 0.000 2.203 160 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.263 160 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.263 160 G C 1.019 175.758 174.900 -0.269 0.000 1.012 160 G CA 0.051 45.043 45.100 -0.180 0.000 0.749 160 G HN 1.149 nan 8.290 nan 0.000 0.512 161 A N -0.642 121.887 122.820 -0.486 0.000 2.172 161 A HA 0.242 4.562 4.320 -0.000 0.000 0.216 161 A C 1.088 178.237 177.584 -0.725 0.000 1.154 161 A CA 1.243 52.828 52.037 -0.752 0.000 0.701 161 A CB -0.223 17.938 19.000 -1.399 0.000 0.789 161 A HN 0.728 nan 8.150 nan 0.000 0.465 162 H N -1.659 117.288 119.070 -0.204 0.000 2.710 162 H HA 0.217 4.773 4.556 -0.000 0.000 0.361 162 H C -0.214 175.131 175.328 0.029 0.000 1.175 162 H CA -0.674 55.362 56.048 -0.020 0.000 1.206 162 H CB 1.294 31.086 29.762 0.050 0.000 1.750 162 H HN 0.191 nan 8.280 nan 0.000 0.553 163 D N 0.447 121.010 120.400 0.272 0.000 2.120 163 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 163 D C 0.487 176.850 176.300 0.105 0.000 0.972 163 D CA 1.330 55.467 54.000 0.228 0.000 0.837 163 D CB 0.976 42.026 40.800 0.417 0.000 0.989 163 D HN 0.271 nan 8.370 nan 0.000 0.469 164 K N 0.457 120.781 120.400 -0.126 0.000 2.340 164 K HA 0.511 4.831 4.320 -0.000 0.000 0.244 164 K C -1.298 175.220 176.600 -0.137 0.000 0.973 164 K CA -0.628 55.524 56.287 -0.225 0.000 0.828 164 K CB 3.080 35.228 32.500 -0.587 0.000 1.226 164 K HN -0.270 nan 8.250 nan 0.000 0.437 165 V N 3.804 123.675 119.914 -0.072 0.000 2.531 165 V HA 0.460 4.580 4.120 -0.000 0.000 0.301 165 V C -0.469 175.609 176.094 -0.027 0.000 1.034 165 V CA -0.789 61.512 62.300 0.001 0.000 0.865 165 V CB 1.601 33.462 31.823 0.064 0.000 0.995 165 V HN 0.625 nan 8.190 nan 0.000 0.424 166 I N 4.873 125.414 120.570 -0.048 0.000 2.390 166 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 166 I C -0.349 175.742 176.117 -0.042 0.000 1.016 166 I CA -0.726 60.539 61.300 -0.057 0.000 1.151 166 I CB 1.866 39.811 38.000 -0.092 0.000 1.293 166 I HN 0.323 nan 8.210 nan 0.000 0.458 167 V N 5.408 125.316 119.914 -0.010 0.000 2.455 167 V HA 0.106 4.226 4.120 -0.000 0.000 0.273 167 V C 0.448 176.531 176.094 -0.018 0.000 1.045 167 V CA -0.400 61.897 62.300 -0.006 0.000 0.976 167 V CB 0.827 32.659 31.823 0.015 0.000 0.993 167 V HN 0.616 nan 8.190 nan 0.000 0.475 168 N N 4.216 122.897 118.700 -0.031 0.000 2.602 168 N HA 0.158 4.898 4.740 -0.000 0.000 0.238 168 N C 0.241 175.742 175.510 -0.014 0.000 1.084 168 N CA -0.617 52.419 53.050 -0.024 0.000 0.952 168 N CB 0.696 39.159 38.487 -0.040 0.000 1.244 168 N HN 0.767 nan 8.380 nan 0.000 0.512 169 D N 0.498 120.895 120.400 -0.004 0.000 2.402 169 D HA 0.199 4.838 4.640 -0.000 0.000 0.216 169 D C -0.759 175.543 176.300 0.003 0.000 1.128 169 D CA -0.234 53.766 54.000 -0.001 0.000 0.833 169 D CB 0.123 40.924 40.800 0.003 0.000 0.971 169 D HN 0.374 nan 8.370 nan 0.000 0.503 170 D N -0.955 119.448 120.400 0.006 0.000 2.334 170 D HA 0.010 4.650 4.640 -0.000 0.000 0.182 170 D C 0.001 176.316 176.300 0.024 0.000 1.157 170 D CA -0.550 53.458 54.000 0.014 0.000 0.807 170 D CB 0.618 41.429 40.800 0.018 0.000 2.649 170 D HN -0.115 nan 8.370 nan 0.000 0.494 171 L N 3.131 124.368 121.223 0.023 0.000 2.046 171 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 171 L C 1.412 178.336 176.870 0.090 0.000 1.077 171 L CA 1.978 56.838 54.840 0.033 0.000 0.747 171 L CB -0.270 41.787 42.059 -0.003 0.000 0.896 171 L HN 0.564 nan 8.230 nan 0.000 0.432 172 D N -0.647 119.804 120.400 0.084 0.000 2.097 172 D HA -0.219 4.421 4.640 -0.000 0.000 0.197 172 D C 2.040 178.428 176.300 0.147 0.000 0.984 172 D CA 1.194 55.280 54.000 0.142 0.000 0.826 172 D CB -0.048 40.810 40.800 0.097 0.000 0.973 172 D HN 0.369 nan 8.370 nan 0.000 0.460 173 K N 1.012 121.464 120.400 0.087 0.000 2.009 173 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 173 K C 2.120 178.754 176.600 0.058 0.000 1.049 173 K CA 1.422 57.745 56.287 0.060 0.000 0.929 173 K CB -0.066 32.457 32.500 0.039 0.000 0.714 173 K HN 0.000 nan 8.250 nan 0.000 0.440 174 A N 0.328 123.186 122.820 0.064 0.000 1.902 174 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 174 A C 2.080 179.725 177.584 0.102 0.000 1.181 174 A CA 1.459 53.529 52.037 0.054 0.000 0.623 174 A CB -0.915 18.108 19.000 0.038 0.000 0.818 174 A HN 0.580 nan 8.150 nan 0.000 0.443 175 Y N 0.833 121.134 120.300 0.002 0.000 2.165 175 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 175 Y C 2.372 178.291 175.900 0.031 0.000 1.155 175 Y CA 2.093 60.203 58.100 0.017 0.000 1.164 175 Y CB -0.253 38.227 38.460 0.033 0.000 0.978 175 Y HN 0.288 nan 8.280 nan 0.000 0.513 176 K N 0.819 121.195 120.400 -0.041 0.000 2.026 176 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 176 K C 1.866 178.406 176.600 -0.101 0.000 1.048 176 K CA 1.997 58.220 56.287 -0.107 0.000 0.929 176 K CB -0.307 32.190 32.500 -0.005 0.000 0.713 176 K HN 0.505 nan 8.250 nan 0.000 0.439 177 E N 0.751 120.924 120.200 -0.045 0.000 2.058 177 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 177 E C 2.167 178.736 176.600 -0.051 0.000 0.997 177 E CA 1.365 57.747 56.400 -0.029 0.000 0.801 177 E CB -0.253 29.439 29.700 -0.014 0.000 0.746 177 E HN 0.241 nan 8.360 nan 0.000 0.450 178 L N 1.249 122.426 121.223 -0.078 0.000 2.127 178 L HA -0.231 4.109 4.340 -0.000 0.000 0.211 178 L C 2.098 178.849 176.870 -0.198 0.000 1.089 178 L CA 1.691 56.478 54.840 -0.088 0.000 0.757 178 L CB 0.009 42.045 42.059 -0.039 0.000 0.899 178 L HN -0.058 nan 8.230 nan 0.000 0.434 179 K N -0.767 119.434 120.400 -0.332 0.000 2.067 179 K HA -0.088 4.232 4.320 -0.000 0.000 0.203 179 K C 1.758 178.075 176.600 -0.472 0.000 1.048 179 K CA 1.232 57.177 56.287 -0.570 0.000 0.954 179 K CB -0.078 32.218 32.500 -0.340 0.000 0.737 179 K HN 0.237 nan 8.250 nan 0.000 0.444 180 D N 0.216 120.519 120.400 -0.163 0.000 2.182 180 D HA -0.187 4.453 4.640 -0.000 0.000 0.201 180 D C 1.525 177.802 176.300 -0.038 0.000 0.986 180 D CA 0.937 54.912 54.000 -0.042 0.000 0.847 180 D CB -0.090 40.716 40.800 0.010 0.000 0.942 180 D HN 0.102 nan 8.370 nan 0.000 0.467 181 F N 1.087 120.929 119.950 -0.180 0.000 2.098 181 F HA -0.040 4.487 4.527 -0.000 0.000 0.294 181 F C 2.137 177.831 175.800 -0.177 0.000 1.107 181 F CA 0.939 58.858 58.000 -0.134 0.000 1.234 181 F CB -0.294 38.641 39.000 -0.108 0.000 1.002 181 F HN -0.161 nan 8.300 nan 0.000 0.472 182 I N -0.167 120.164 120.570 -0.397 0.000 2.118 182 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 182 I C 2.025 177.916 176.117 -0.377 0.000 1.070 182 I CA 1.599 62.585 61.300 -0.524 0.000 1.327 182 I CB -0.737 36.852 38.000 -0.685 0.000 1.034 182 I HN 0.106 nan 8.210 nan 0.000 0.405 183 F N 0.842 120.704 119.950 -0.146 0.000 2.780 183 F HA 0.153 4.679 4.527 -0.000 0.000 0.299 183 F C 2.086 177.804 175.800 -0.137 0.000 1.146 183 F CA -0.039 57.878 58.000 -0.138 0.000 1.428 183 F CB -1.085 37.841 39.000 -0.123 0.000 1.115 183 F HN -0.044 nan 8.300 nan 0.000 0.583 184 A N 0.572 123.354 122.820 -0.064 0.000 2.359 184 A HA 0.075 4.395 4.320 -0.000 0.000 0.240 184 A C 0.614 178.110 177.584 -0.148 0.000 1.306 184 A CA -0.417 51.570 52.037 -0.083 0.000 0.898 184 A CB -1.630 17.322 19.000 -0.079 0.000 0.956 184 A HN 0.477 nan 8.150 nan 0.000 0.497 185 E N 0.549 120.661 120.200 -0.147 0.000 2.966 185 E HA 0.089 4.439 4.350 -0.000 0.000 0.254 185 E C -0.157 176.387 176.600 -0.095 0.000 0.923 185 E CA 0.697 57.009 56.400 -0.147 0.000 0.960 185 E CB 0.139 29.792 29.700 -0.079 0.000 0.901 185 E HN 0.398 nan 8.360 nan 0.000 0.525 186 K N 0.000 120.343 120.400 -0.094 0.000 2.780 186 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 186 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 186 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543