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 3g2e_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLKYQLRFGG EGGQGVITAG EILAEAAIKE GRQAFKASTY TSQVRGGPTK DATA SEQUENCE VDIIIDDKEI LFPYAVEGEV DFMLSTADKG YKGFRGGVKE GGIIVVEPNL DATA SEQUENCE VHPESEDYKK WQIFEIPIIT IAKDEVGNVA TQSVVALAIA AYMSKCIDLD DATA SEQUENCE VLKETMLHMV PAKTRDANAK AFDLGVKYAT QAKPH 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.564 174.600 -0.059 0.000 1.055 0 S CA 0.000 58.202 58.200 0.003 0.000 1.107 0 S CB 0.000 63.215 63.200 0.024 0.000 0.593 1 L N 1.265 122.409 121.223 -0.132 0.000 2.330 1 L HA 0.632 4.976 4.340 0.006 0.000 0.271 1 L C 0.011 176.629 176.870 -0.421 0.000 1.013 1 L CA -0.903 53.726 54.840 -0.353 0.000 0.816 1 L CB 1.821 43.492 42.059 -0.646 0.000 1.287 1 L HN 0.829 nan 8.230 nan 0.000 0.435 2 K N 1.467 121.658 120.400 -0.348 0.000 2.258 2 K HA 0.345 4.669 4.320 0.006 0.000 0.284 2 K C -1.595 174.782 176.600 -0.372 0.000 1.051 2 K CA -0.299 55.844 56.287 -0.238 0.000 0.923 2 K CB 0.594 33.030 32.500 -0.106 0.000 1.046 2 K HN 0.296 nan 8.250 nan 0.000 0.474 3 Y N 2.320 122.629 120.300 0.014 0.000 2.360 3 Y HA 0.255 4.809 4.550 0.006 0.000 0.337 3 Y C -0.164 175.746 175.900 0.018 0.000 1.039 3 Y CA -0.548 57.561 58.100 0.014 0.000 1.109 3 Y CB 1.950 40.423 38.460 0.021 0.000 1.201 3 Y HN 0.437 nan 8.280 nan 0.000 0.458 4 Q N 4.008 123.894 119.800 0.144 0.000 2.309 4 Q HA 0.593 4.937 4.340 0.006 0.000 0.270 4 Q C -1.775 174.265 176.000 0.066 0.000 1.023 4 Q CA -0.795 55.062 55.803 0.089 0.000 0.758 4 Q CB 2.181 30.944 28.738 0.041 0.000 1.247 4 Q HN 0.535 nan 8.270 nan 0.000 0.455 5 L N 1.780 123.043 121.223 0.068 0.000 2.386 5 L HA 0.615 4.958 4.340 0.006 0.000 0.271 5 L C -0.551 176.290 176.870 -0.050 0.000 0.993 5 L CA -0.549 54.273 54.840 -0.031 0.000 0.819 5 L CB 2.067 44.123 42.059 -0.006 0.000 1.294 5 L HN 0.425 nan 8.230 nan 0.000 0.414 6 R N 1.885 122.250 120.500 -0.224 0.000 2.494 6 R HA 0.711 5.055 4.340 0.006 0.000 0.305 6 R C -1.813 174.297 176.300 -0.317 0.000 0.959 6 R CA -0.361 55.663 56.100 -0.127 0.000 0.864 6 R CB 0.946 31.201 30.300 -0.074 0.000 1.159 6 R HN 0.463 nan 8.270 nan 0.000 0.446 7 F N 2.239 122.191 119.950 0.003 0.000 2.477 7 F HA 0.547 5.078 4.527 0.005 0.000 0.335 7 F C 0.619 176.419 175.800 0.000 0.000 1.130 7 F CA -0.700 57.301 58.000 0.002 0.000 0.948 7 F CB 2.596 41.597 39.000 0.002 0.000 1.154 7 F HN 0.646 nan 8.300 nan 0.000 0.439 8 G N 1.083 109.966 108.800 0.139 0.000 2.566 8 G HA2 0.634 4.598 3.960 0.006 0.000 0.311 8 G HA3 0.634 4.598 3.960 0.006 0.000 0.311 8 G C -0.815 174.131 174.900 0.077 0.000 1.322 8 G CA -0.802 44.350 45.100 0.087 0.000 0.969 8 G HN 0.935 nan 8.290 nan 0.000 0.490 9 G N -0.839 107.998 108.800 0.061 0.000 3.042 9 G HA2 0.807 4.770 3.960 0.006 0.000 0.278 9 G HA3 0.807 4.770 3.960 0.006 0.000 0.278 9 G C -0.535 174.384 174.900 0.032 0.000 1.371 9 G CA 0.126 45.255 45.100 0.047 0.000 1.009 9 G HN 0.932 nan 8.290 nan 0.000 0.523 10 E N -1.087 119.129 120.200 0.026 0.000 2.283 10 E HA 0.645 4.998 4.350 0.006 0.000 0.271 10 E C 0.772 177.383 176.600 0.019 0.000 1.031 10 E CA -0.320 56.092 56.400 0.020 0.000 0.868 10 E CB 0.898 30.608 29.700 0.018 0.000 1.094 10 E HN 1.141 nan 8.360 nan 0.000 0.401 11 G N -1.055 107.755 108.800 0.016 0.000 2.611 11 G HA2 0.472 4.435 3.960 0.006 0.000 0.273 11 G HA3 0.472 4.435 3.960 0.006 0.000 0.273 11 G C 1.186 176.096 174.900 0.016 0.000 1.305 11 G CA 0.486 45.596 45.100 0.016 0.000 1.010 11 G HN 1.935 nan 8.290 nan 0.000 0.509 12 G N -1.394 107.416 108.800 0.017 0.000 2.341 12 G HA2 -0.214 3.749 3.960 0.006 0.000 0.292 12 G HA3 -0.214 3.749 3.960 0.006 0.000 0.292 12 G C 0.924 175.836 174.900 0.019 0.000 1.021 12 G CA 0.932 46.043 45.100 0.019 0.000 0.905 12 G HN 0.518 nan 8.290 nan 0.000 0.508 13 Q N -0.730 119.081 119.800 0.019 0.000 2.394 13 Q HA 0.188 4.531 4.340 0.006 0.000 0.218 13 Q C 1.823 177.833 176.000 0.018 0.000 0.907 13 Q CA 0.963 56.777 55.803 0.018 0.000 0.919 13 Q CB 0.014 28.762 28.738 0.016 0.000 1.051 13 Q HN 0.658 nan 8.270 nan 0.000 0.538 14 G N 0.347 109.159 108.800 0.020 0.000 2.599 14 G HA2 0.240 4.204 3.960 0.006 0.000 0.264 14 G HA3 0.240 4.204 3.960 0.006 0.000 0.264 14 G C 0.878 175.792 174.900 0.023 0.000 1.200 14 G CA -0.310 44.802 45.100 0.021 0.000 0.896 14 G HN 0.072 nan 8.290 nan 0.000 0.536 15 V N 1.559 121.487 119.914 0.023 0.000 2.453 15 V HA -0.204 3.919 4.120 0.006 0.000 0.252 15 V C 2.600 178.715 176.094 0.035 0.000 1.068 15 V CA 2.366 64.683 62.300 0.028 0.000 1.070 15 V CB -0.673 31.165 31.823 0.026 0.000 0.664 15 V HN 0.648 nan 8.190 nan 0.000 0.461 16 I N -2.439 118.151 120.570 0.033 0.000 2.756 16 I HA -0.121 4.052 4.170 0.006 0.000 0.262 16 I C 2.130 178.266 176.117 0.031 0.000 1.225 16 I CA 1.694 63.014 61.300 0.033 0.000 1.472 16 I CB -1.242 36.774 38.000 0.026 0.000 1.094 16 I HN 0.196 nan 8.210 nan 0.000 0.454 17 T N 1.935 116.508 114.554 0.030 0.000 2.822 17 T HA -0.175 4.178 4.350 0.006 0.000 0.270 17 T C 2.167 176.888 174.700 0.035 0.000 1.064 17 T CA 1.610 63.728 62.100 0.030 0.000 1.131 17 T CB -0.351 68.534 68.868 0.028 0.000 0.858 17 T HN 0.661 nan 8.240 nan 0.000 0.483 18 A N 1.514 124.360 122.820 0.042 0.000 1.917 18 A HA -0.025 4.299 4.320 0.006 0.000 0.219 18 A C 2.644 180.255 177.584 0.045 0.000 1.182 18 A CA 2.077 54.143 52.037 0.049 0.000 0.633 18 A CB -1.481 17.552 19.000 0.055 0.000 0.819 18 A HN 0.531 nan 8.150 nan 0.000 0.448 19 G N 0.326 109.151 108.800 0.041 0.000 2.459 19 G HA2 -0.293 3.670 3.960 0.006 0.000 0.217 19 G HA3 -0.293 3.670 3.960 0.006 0.000 0.217 19 G C 1.452 176.366 174.900 0.024 0.000 1.183 19 G CA 1.289 46.410 45.100 0.034 0.000 0.776 19 G HN 0.844 nan 8.290 nan 0.000 0.552 20 E N 0.262 120.474 120.200 0.021 0.000 2.110 20 E HA -0.074 4.279 4.350 0.006 0.000 0.193 20 E C 2.395 179.002 176.600 0.011 0.000 0.988 20 E CA 0.839 57.246 56.400 0.012 0.000 0.804 20 E CB -0.394 29.313 29.700 0.011 0.000 0.745 20 E HN 0.506 nan 8.360 nan 0.000 0.458 21 I N 0.661 121.244 120.570 0.022 0.000 2.179 21 I HA -0.235 3.938 4.170 0.006 0.000 0.242 21 I C 2.566 178.698 176.117 0.025 0.000 1.088 21 I CA 0.687 62.003 61.300 0.027 0.000 1.357 21 I CB -0.278 37.748 38.000 0.044 0.000 1.051 21 I HN 0.169 nan 8.210 nan 0.000 0.409 22 L N 1.284 122.525 121.223 0.030 0.000 2.012 22 L HA -0.212 4.132 4.340 0.006 0.000 0.210 22 L C 2.571 179.444 176.870 0.004 0.000 1.073 22 L CA 2.280 57.133 54.840 0.023 0.000 0.748 22 L CB -0.895 41.176 42.059 0.019 0.000 0.891 22 L HN 0.221 nan 8.230 nan 0.000 0.431 23 A N -1.119 121.700 122.820 -0.002 0.000 1.877 23 A HA -0.188 4.135 4.320 0.006 0.000 0.216 23 A C 2.190 179.752 177.584 -0.037 0.000 1.186 23 A CA 1.660 53.683 52.037 -0.023 0.000 0.620 23 A CB -0.628 18.357 19.000 -0.025 0.000 0.822 23 A HN 0.515 nan 8.150 nan 0.000 0.443 24 E N -0.059 120.125 120.200 -0.027 0.000 2.077 24 E HA -0.153 4.201 4.350 0.006 0.000 0.193 24 E C 2.385 178.969 176.600 -0.027 0.000 0.989 24 E CA 1.260 57.642 56.400 -0.031 0.000 0.800 24 E CB -0.640 29.049 29.700 -0.018 0.000 0.746 24 E HN 0.547 nan 8.360 nan 0.000 0.452 25 A N 1.361 124.174 122.820 -0.013 0.000 1.908 25 A HA -0.178 4.145 4.320 0.006 0.000 0.218 25 A C 2.420 179.993 177.584 -0.018 0.000 1.181 25 A CA 2.448 54.480 52.037 -0.009 0.000 0.627 25 A CB -0.651 18.353 19.000 0.007 0.000 0.818 25 A HN 0.288 nan 8.150 nan 0.000 0.445 26 A N -0.280 122.526 122.820 -0.023 0.000 1.898 26 A HA -0.040 4.283 4.320 0.006 0.000 0.216 26 A C 2.123 179.681 177.584 -0.044 0.000 1.181 26 A CA 1.474 53.494 52.037 -0.029 0.000 0.620 26 A CB -0.585 18.398 19.000 -0.030 0.000 0.819 26 A HN 0.500 nan 8.150 nan 0.000 0.442 27 I N -0.517 120.018 120.570 -0.059 0.000 2.226 27 I HA -0.253 3.921 4.170 0.006 0.000 0.245 27 I C 2.506 178.589 176.117 -0.057 0.000 1.100 27 I CA 1.771 63.027 61.300 -0.073 0.000 1.374 27 I CB -0.220 37.723 38.000 -0.095 0.000 1.057 27 I HN 0.345 nan 8.210 nan 0.000 0.413 28 K N 1.235 121.607 120.400 -0.047 0.000 2.152 28 K HA -0.210 4.113 4.320 0.006 0.000 0.206 28 K C 1.830 178.407 176.600 -0.038 0.000 1.048 28 K CA 1.453 57.714 56.287 -0.043 0.000 0.933 28 K CB -0.007 32.470 32.500 -0.039 0.000 0.721 28 K HN 0.351 nan 8.250 nan 0.000 0.447 29 E N -1.079 119.102 120.200 -0.032 0.000 2.333 29 E HA -0.103 4.250 4.350 0.006 0.000 0.198 29 E C 0.877 177.459 176.600 -0.029 0.000 1.007 29 E CA 0.706 57.090 56.400 -0.027 0.000 0.845 29 E CB 0.056 29.743 29.700 -0.021 0.000 0.766 29 E HN 0.649 nan 8.360 nan 0.000 0.507 30 G N 1.289 110.068 108.800 -0.036 0.000 2.159 30 G HA2 -0.254 3.710 3.960 0.006 0.000 0.227 30 G HA3 -0.254 3.710 3.960 0.006 0.000 0.227 30 G C 0.169 175.048 174.900 -0.036 0.000 0.986 30 G CA 0.011 45.090 45.100 -0.035 0.000 0.651 30 G HN 0.121 nan 8.290 nan 0.000 0.523 31 R N -0.245 120.231 120.500 -0.039 0.000 2.549 31 R HA 0.644 4.988 4.340 0.006 0.000 0.259 31 R C 0.063 176.325 176.300 -0.063 0.000 1.095 31 R CA -0.636 55.441 56.100 -0.038 0.000 1.148 31 R CB 0.357 30.640 30.300 -0.028 0.000 1.181 31 R HN 0.145 nan 8.270 nan 0.000 0.571 32 Q N 0.045 119.808 119.800 -0.061 0.000 2.230 32 Q HA 0.612 4.956 4.340 0.006 0.000 0.253 32 Q C -0.987 174.940 176.000 -0.123 0.000 0.919 32 Q CA -0.417 55.319 55.803 -0.111 0.000 0.908 32 Q CB 2.160 30.860 28.738 -0.063 0.000 1.245 32 Q HN 0.679 nan 8.270 nan 0.000 0.437 33 A N 2.198 124.872 122.820 -0.243 0.000 2.574 33 A HA 0.782 5.105 4.320 0.006 0.000 0.297 33 A C -1.651 175.704 177.584 -0.381 0.000 1.062 33 A CA -0.563 51.363 52.037 -0.184 0.000 0.686 33 A CB 1.129 20.063 19.000 -0.109 0.000 1.285 33 A HN 0.503 nan 8.150 nan 0.000 0.403 34 F N 0.643 120.550 119.950 -0.073 0.000 2.561 34 F HA 0.647 5.177 4.527 0.006 0.000 0.321 34 F C 0.332 176.069 175.800 -0.104 0.000 1.065 34 F CA -0.434 57.499 58.000 -0.113 0.000 0.934 34 F CB 2.549 41.440 39.000 -0.182 0.000 1.215 34 F HN 0.538 nan 8.300 nan 0.000 0.471 35 K N 2.027 122.491 120.400 0.106 0.000 2.394 35 K HA 0.814 5.138 4.320 0.006 0.000 0.260 35 K C -1.441 175.152 176.600 -0.012 0.000 0.967 35 K CA -0.502 55.804 56.287 0.032 0.000 0.855 35 K CB 1.253 33.761 32.500 0.015 0.000 1.101 35 K HN 0.746 nan 8.250 nan 0.000 0.433 36 A N 2.910 125.702 122.820 -0.047 0.000 2.317 36 A HA 0.645 4.969 4.320 0.006 0.000 0.327 36 A C -0.860 176.722 177.584 -0.004 0.000 1.178 36 A CA -0.543 51.444 52.037 -0.083 0.000 0.817 36 A CB 1.365 20.300 19.000 -0.108 0.000 1.189 36 A HN 0.678 nan 8.150 nan 0.000 0.489 37 S N -0.095 115.627 115.700 0.037 0.000 2.671 37 S HA 0.898 5.372 4.470 0.006 0.000 0.299 37 S C -0.437 174.200 174.600 0.061 0.000 1.116 37 S CA -0.555 57.670 58.200 0.043 0.000 0.912 37 S CB 2.087 65.329 63.200 0.069 0.000 1.130 37 S HN 0.879 nan 8.310 nan 0.000 0.501 38 T N 1.342 115.925 114.554 0.049 0.000 2.883 38 T HA 0.732 5.085 4.350 0.006 0.000 0.301 38 T C -1.620 173.155 174.700 0.125 0.000 1.158 38 T CA -0.747 61.361 62.100 0.013 0.000 1.007 38 T CB 1.246 70.087 68.868 -0.045 0.000 1.186 38 T HN 0.725 nan 8.240 nan 0.000 0.499 39 Y N -1.933 118.386 120.300 0.032 0.000 2.670 39 Y HA 0.865 5.419 4.550 0.005 0.000 0.334 39 Y C -0.664 175.258 175.900 0.037 0.000 1.185 39 Y CA -1.097 57.023 58.100 0.035 0.000 1.053 39 Y CB 1.349 39.825 38.460 0.027 0.000 1.298 39 Y HN 0.779 nan 8.280 nan 0.000 0.459 40 T N -0.468 114.237 114.554 0.252 0.000 2.864 40 T HA 0.396 4.749 4.350 0.006 0.000 0.289 40 T C 0.392 175.210 174.700 0.196 0.000 1.082 40 T CA -0.192 61.989 62.100 0.134 0.000 1.009 40 T CB 1.171 70.087 68.868 0.080 0.000 1.234 40 T HN 1.059 nan 8.240 nan 0.000 0.526 41 S N 0.653 116.423 115.700 0.117 0.000 2.603 41 S HA 0.137 4.611 4.470 0.006 0.000 0.220 41 S C 0.725 175.366 174.600 0.068 0.000 0.967 41 S CA -0.162 58.098 58.200 0.101 0.000 0.920 41 S CB -0.364 62.877 63.200 0.070 0.000 0.773 41 S HN 0.699 nan 8.310 nan 0.000 0.529 42 Q N 0.681 120.519 119.800 0.064 0.000 2.364 42 Q HA 0.227 4.571 4.340 0.006 0.000 0.267 42 Q C 0.772 176.794 176.000 0.035 0.000 0.999 42 Q CA -0.188 55.640 55.803 0.042 0.000 0.886 42 Q CB 0.982 29.742 28.738 0.036 0.000 1.243 42 Q HN 0.166 nan 8.270 nan 0.000 0.415 43 V N 3.343 123.270 119.914 0.021 0.000 2.273 43 V HA -0.084 4.039 4.120 0.006 0.000 0.242 43 V C 1.284 177.378 176.094 0.001 0.000 1.035 43 V CA 1.162 63.469 62.300 0.011 0.000 1.013 43 V CB -0.471 31.356 31.823 0.006 0.000 0.652 43 V HN 0.775 nan 8.190 nan 0.000 0.452 44 R N 0.605 121.105 120.500 -0.000 0.000 2.679 44 R HA 0.232 4.575 4.340 0.006 0.000 0.268 44 R C 0.513 176.814 176.300 0.001 0.000 1.044 44 R CA 0.465 56.561 56.100 -0.007 0.000 1.105 44 R CB 0.421 30.718 30.300 -0.006 0.000 0.989 44 R HN 0.471 nan 8.270 nan 0.000 0.447 45 G N 0.560 109.356 108.800 -0.007 0.000 2.569 45 G HA2 0.448 4.411 3.960 0.006 0.000 0.249 45 G HA3 0.448 4.411 3.960 0.006 0.000 0.249 45 G C -0.305 174.602 174.900 0.013 0.000 1.216 45 G CA 0.113 45.216 45.100 0.004 0.000 0.845 45 G HN 0.767 nan 8.290 nan 0.000 0.568 46 G N -0.102 108.714 108.800 0.027 0.000 2.561 46 G HA2 0.638 4.601 3.960 0.006 0.000 0.310 46 G HA3 0.638 4.601 3.960 0.006 0.000 0.310 46 G C -2.970 171.959 174.900 0.050 0.000 1.292 46 G CA -0.730 44.388 45.100 0.030 0.000 0.811 46 G HN 0.723 nan 8.290 nan 0.000 0.482 47 P HA 0.522 nan 4.420 nan 0.000 0.271 47 P C -0.291 177.101 177.300 0.155 0.000 1.218 47 P CA -0.010 63.146 63.100 0.094 0.000 0.780 47 P CB 1.525 33.273 31.700 0.081 0.000 0.901 48 T N -0.349 114.300 114.554 0.159 0.000 2.626 48 T HA 0.650 5.003 4.350 0.006 0.000 0.279 48 T C -1.601 173.160 174.700 0.103 0.000 0.983 48 T CA -0.660 61.541 62.100 0.169 0.000 1.059 48 T CB 1.102 70.032 68.868 0.102 0.000 1.396 48 T HN 0.636 nan 8.240 nan 0.000 0.519 49 K N 0.911 121.276 120.400 -0.058 0.000 2.568 49 K HA 0.610 4.933 4.320 0.006 0.000 0.273 49 K C -2.423 174.088 176.600 -0.149 0.000 0.951 49 K CA -0.585 55.590 56.287 -0.187 0.000 0.854 49 K CB 1.823 33.951 32.500 -0.619 0.000 1.424 49 K HN 0.461 nan 8.250 nan 0.000 0.427 50 V N 2.331 122.184 119.914 -0.101 0.000 2.638 50 V HA 0.359 4.483 4.120 0.006 0.000 0.306 50 V C -1.223 174.840 176.094 -0.052 0.000 1.052 50 V CA -0.783 61.483 62.300 -0.057 0.000 0.885 50 V CB 2.029 33.845 31.823 -0.012 0.000 0.999 50 V HN 0.777 nan 8.190 nan 0.000 0.424 51 D N 4.266 124.642 120.400 -0.040 0.000 2.192 51 D HA 0.540 5.183 4.640 0.006 0.000 0.246 51 D C -0.702 175.606 176.300 0.015 0.000 1.042 51 D CA -0.243 53.750 54.000 -0.011 0.000 0.847 51 D CB 2.211 43.005 40.800 -0.009 0.000 1.186 51 D HN 0.146 nan 8.370 nan 0.000 0.461 52 I N 2.651 123.244 120.570 0.038 0.000 2.433 52 I HA 0.387 4.561 4.170 0.006 0.000 0.292 52 I C -0.145 176.008 176.117 0.059 0.000 1.001 52 I CA -0.720 60.606 61.300 0.044 0.000 1.119 52 I CB 1.244 39.267 38.000 0.039 0.000 1.289 52 I HN 0.179 nan 8.210 nan 0.000 0.438 53 I N 7.275 127.890 120.570 0.074 0.000 2.418 53 I HA 0.472 4.645 4.170 0.006 0.000 0.287 53 I C -0.177 175.989 176.117 0.082 0.000 1.008 53 I CA -0.087 61.268 61.300 0.093 0.000 1.104 53 I CB 1.643 39.715 38.000 0.120 0.000 1.264 53 I HN 0.294 nan 8.210 nan 0.000 0.438 54 I N 5.177 125.783 120.570 0.060 0.000 2.498 54 I HA 0.541 4.714 4.170 0.006 0.000 0.290 54 I C -0.913 175.228 176.117 0.040 0.000 1.032 54 I CA -0.412 60.908 61.300 0.033 0.000 1.073 54 I CB 1.973 39.981 38.000 0.013 0.000 1.251 54 I HN 0.475 nan 8.210 nan 0.000 0.426 55 D N 2.687 123.105 120.400 0.031 0.000 2.596 55 D HA 0.268 4.911 4.640 0.006 0.000 0.262 55 D C -0.631 175.677 176.300 0.014 0.000 1.210 55 D CA -0.395 53.625 54.000 0.032 0.000 0.873 55 D CB 2.377 43.210 40.800 0.055 0.000 1.408 55 D HN 0.477 nan 8.370 nan 0.000 0.441 56 D N -0.621 119.788 120.400 0.015 0.000 2.339 56 D HA 0.105 4.749 4.640 0.006 0.000 0.217 56 D C 0.006 176.312 176.300 0.010 0.000 1.050 56 D CA 0.466 54.470 54.000 0.006 0.000 0.856 56 D CB 0.413 41.217 40.800 0.006 0.000 0.922 56 D HN 0.230 nan 8.370 nan 0.000 0.518 57 K N -0.178 120.235 120.400 0.022 0.000 2.378 57 K HA 0.389 4.713 4.320 0.006 0.000 0.244 57 K C -0.345 176.279 176.600 0.041 0.000 1.039 57 K CA -0.889 55.414 56.287 0.027 0.000 0.863 57 K CB 1.482 34.001 32.500 0.030 0.000 1.326 57 K HN -0.237 nan 8.250 nan 0.000 0.460 58 E N 1.056 121.283 120.200 0.046 0.000 2.568 58 E HA -0.066 4.287 4.350 0.006 0.000 0.262 58 E C -0.756 175.908 176.600 0.107 0.000 0.961 58 E CA 0.114 56.557 56.400 0.071 0.000 0.945 58 E CB 0.333 30.073 29.700 0.067 0.000 0.924 58 E HN 0.350 nan 8.360 nan 0.000 0.467 59 I N 6.653 127.326 120.570 0.172 0.000 2.297 59 I HA 0.019 4.193 4.170 0.006 0.000 0.291 59 I C 1.032 177.265 176.117 0.193 0.000 1.033 59 I CA -0.290 61.140 61.300 0.216 0.000 1.253 59 I CB 0.806 39.016 38.000 0.349 0.000 1.396 59 I HN 0.602 nan 8.210 nan 0.000 0.476 60 L N 5.759 127.065 121.223 0.139 0.000 2.341 60 L HA 0.070 4.414 4.340 0.006 0.000 0.214 60 L C 0.294 177.242 176.870 0.130 0.000 1.115 60 L CA 0.868 55.778 54.840 0.117 0.000 0.820 60 L CB -0.008 42.115 42.059 0.106 0.000 0.944 60 L HN 0.450 nan 8.230 nan 0.000 0.452 61 F N 2.417 122.336 119.950 -0.051 0.000 2.434 61 F HA 0.414 4.944 4.527 0.005 0.000 0.355 61 F C -2.109 173.567 175.800 -0.206 0.000 1.115 61 F CA -2.843 55.111 58.000 -0.077 0.000 1.010 61 F CB 1.298 40.300 39.000 0.002 0.000 1.234 61 F HN -0.207 nan 8.300 nan 0.000 0.439 62 P HA 0.120 nan 4.420 nan 0.000 0.244 62 P C -1.417 175.118 177.300 -1.275 0.000 1.632 62 P CA 0.412 62.688 63.100 -1.372 0.000 0.944 62 P CB -0.355 30.145 31.700 -2.000 0.000 1.569 63 Y N -0.398 119.314 120.300 -0.980 0.000 2.634 63 Y HA 0.592 5.145 4.550 0.006 0.000 0.340 63 Y C 0.636 176.435 175.900 -0.168 0.000 1.058 63 Y CA -1.568 56.188 58.100 -0.573 0.000 1.081 63 Y CB 1.024 39.096 38.460 -0.647 0.000 1.295 63 Y HN -0.128 nan 8.280 nan 0.000 0.487 64 A N 0.780 123.697 122.820 0.161 0.000 2.462 64 A HA 0.450 4.774 4.320 0.006 0.000 0.243 64 A C -0.654 177.116 177.584 0.310 0.000 1.076 64 A CA -0.384 51.767 52.037 0.189 0.000 0.773 64 A CB -0.129 18.936 19.000 0.108 0.000 1.010 64 A HN 0.501 nan 8.150 nan 0.000 0.493 65 V N 4.142 124.208 119.914 0.254 0.000 2.408 65 V HA 0.108 4.231 4.120 0.006 0.000 0.267 65 V C 0.256 176.417 176.094 0.112 0.000 1.047 65 V CA -0.513 61.894 62.300 0.179 0.000 0.937 65 V CB 0.649 32.531 31.823 0.098 0.000 0.999 65 V HN 0.888 nan 8.190 nan 0.000 0.472 66 E N 3.721 123.975 120.200 0.090 0.000 2.465 66 E HA 0.228 4.581 4.350 0.006 0.000 0.260 66 E C 1.284 177.922 176.600 0.063 0.000 0.980 66 E CA 1.025 57.465 56.400 0.068 0.000 0.927 66 E CB 0.729 30.459 29.700 0.051 0.000 0.934 66 E HN 1.030 nan 8.360 nan 0.000 0.459 67 G N 3.564 112.413 108.800 0.081 0.000 2.194 67 G HA2 -0.307 3.656 3.960 0.006 0.000 0.236 67 G HA3 -0.307 3.656 3.960 0.006 0.000 0.236 67 G C 0.642 175.601 174.900 0.098 0.000 0.987 67 G CA 0.262 45.419 45.100 0.093 0.000 0.635 67 G HN 0.525 nan 8.290 nan 0.000 0.520 68 E N -0.343 119.913 120.200 0.093 0.000 2.583 68 E HA 0.322 4.676 4.350 0.006 0.000 0.213 68 E C 0.506 177.169 176.600 0.106 0.000 0.989 68 E CA -0.178 56.279 56.400 0.094 0.000 0.991 68 E CB 1.365 31.114 29.700 0.082 0.000 1.040 68 E HN 0.304 nan 8.360 nan 0.000 0.481 69 V N 2.672 122.649 119.914 0.105 0.000 2.585 69 V HA -0.073 4.051 4.120 0.006 0.000 0.296 69 V C 1.028 177.198 176.094 0.126 0.000 1.035 69 V CA 0.615 62.976 62.300 0.102 0.000 1.084 69 V CB 0.951 32.813 31.823 0.065 0.000 0.953 69 V HN 0.200 nan 8.190 nan 0.000 0.483 70 D N 2.853 123.342 120.400 0.148 0.000 2.240 70 D HA 0.078 4.721 4.640 0.006 0.000 0.206 70 D C 0.073 176.522 176.300 0.247 0.000 0.963 70 D CA 1.268 55.376 54.000 0.180 0.000 0.863 70 D CB 0.579 41.475 40.800 0.160 0.000 0.973 70 D HN 0.453 nan 8.370 nan 0.000 0.501 71 F N 0.480 120.463 119.950 0.056 0.000 2.628 71 F HA 0.435 4.967 4.527 0.008 0.000 0.309 71 F C -1.769 174.046 175.800 0.024 0.000 1.108 71 F CA -0.991 57.037 58.000 0.048 0.000 0.971 71 F CB 1.827 40.847 39.000 0.032 0.000 1.279 71 F HN -0.348 nan 8.300 nan 0.000 0.441 72 M N 7.791 126.895 119.600 -0.826 0.000 2.457 72 M HA 0.630 5.114 4.480 0.006 0.000 0.300 72 M C -2.353 173.422 176.300 -0.875 0.000 1.141 72 M CA -0.850 54.101 55.300 -0.581 0.000 0.901 72 M CB 2.152 34.565 32.600 -0.313 0.000 1.687 72 M HN 0.779 nan 8.290 nan 0.000 0.449 73 L N 3.114 124.126 121.223 -0.351 0.000 2.362 73 L HA 0.765 5.109 4.340 0.006 0.000 0.275 73 L C -1.429 175.423 176.870 -0.030 0.000 0.998 73 L CA -0.046 54.709 54.840 -0.142 0.000 0.820 73 L CB 2.079 44.224 42.059 0.143 0.000 1.270 73 L HN 0.791 nan 8.230 nan 0.000 0.415 74 S N 1.125 116.816 115.700 -0.016 0.000 2.571 74 S HA 0.488 4.962 4.470 0.006 0.000 0.284 74 S C 0.177 174.777 174.600 -0.001 0.000 1.128 74 S CA 0.073 58.287 58.200 0.025 0.000 0.970 74 S CB 1.473 64.727 63.200 0.090 0.000 1.039 74 S HN 0.782 nan 8.310 nan 0.000 0.485 75 T N 1.008 115.568 114.554 0.010 0.000 3.084 75 T HA 0.624 4.977 4.350 0.006 0.000 0.270 75 T C 0.203 174.895 174.700 -0.013 0.000 1.008 75 T CA 0.148 62.240 62.100 -0.014 0.000 0.900 75 T CB 0.327 69.192 68.868 -0.005 0.000 1.084 75 T HN 0.842 nan 8.240 nan 0.000 0.538 76 A N 0.596 123.421 122.820 0.009 0.000 2.374 76 A HA 0.631 4.955 4.320 0.006 0.000 0.305 76 A C 0.484 178.079 177.584 0.017 0.000 1.053 76 A CA -0.544 51.500 52.037 0.011 0.000 0.726 76 A CB 1.497 20.517 19.000 0.033 0.000 1.229 76 A HN 0.113 nan 8.150 nan 0.000 0.431 77 D N 1.533 121.932 120.400 -0.001 0.000 2.097 77 D HA -0.148 4.496 4.640 0.006 0.000 0.195 77 D C 1.554 177.878 176.300 0.041 0.000 0.989 77 D CA 1.897 55.910 54.000 0.021 0.000 0.827 77 D CB 0.202 41.024 40.800 0.037 0.000 0.966 77 D HN 0.627 nan 8.370 nan 0.000 0.456 78 K N -0.626 119.770 120.400 -0.006 0.000 2.148 78 K HA -0.003 4.320 4.320 0.006 0.000 0.204 78 K C 2.128 178.630 176.600 -0.164 0.000 1.050 78 K CA 0.998 57.242 56.287 -0.071 0.000 0.942 78 K CB -0.129 32.329 32.500 -0.072 0.000 0.724 78 K HN 0.187 nan 8.250 nan 0.000 0.446 79 G N 0.445 109.191 108.800 -0.090 0.000 2.394 79 G HA2 -0.279 3.684 3.960 0.006 0.000 0.215 79 G HA3 -0.279 3.684 3.960 0.006 0.000 0.215 79 G C 1.373 176.234 174.900 -0.066 0.000 1.165 79 G CA 0.480 45.524 45.100 -0.093 0.000 0.784 79 G HN 0.285 nan 8.290 nan 0.000 0.535 80 Y N 1.897 122.138 120.300 -0.098 0.000 2.070 80 Y HA -0.140 4.414 4.550 0.005 0.000 0.280 80 Y C 2.729 178.519 175.900 -0.182 0.000 1.148 80 Y CA 2.257 60.279 58.100 -0.130 0.000 1.125 80 Y CB -0.061 38.312 38.460 -0.144 0.000 0.975 80 Y HN 0.026 nan 8.280 nan 0.000 0.492 81 K N -0.342 119.908 120.400 -0.249 0.000 2.147 81 K HA -0.083 4.240 4.320 0.006 0.000 0.205 81 K C 2.283 178.657 176.600 -0.378 0.000 1.049 81 K CA 1.179 57.277 56.287 -0.314 0.000 0.936 81 K CB -0.785 31.659 32.500 -0.093 0.000 0.722 81 K HN 0.542 nan 8.250 nan 0.000 0.446 82 G N 0.041 108.567 108.800 -0.457 0.000 2.430 82 G HA2 -0.124 3.839 3.960 0.006 0.000 0.216 82 G HA3 -0.124 3.839 3.960 0.006 0.000 0.216 82 G C 1.011 175.600 174.900 -0.518 0.000 1.146 82 G CA 0.207 44.956 45.100 -0.585 0.000 0.793 82 G HN 0.144 nan 8.290 nan 0.000 0.537 83 F N 0.398 120.212 119.950 -0.226 0.000 2.727 83 F HA 0.266 4.797 4.527 0.006 0.000 0.302 83 F C 2.431 178.044 175.800 -0.311 0.000 1.107 83 F CA -0.351 57.523 58.000 -0.211 0.000 1.277 83 F CB 0.009 38.918 39.000 -0.151 0.000 1.079 83 F HN 0.007 nan 8.300 nan 0.000 0.594 84 R N 1.255 121.522 120.500 -0.388 0.000 2.189 84 R HA -0.017 4.326 4.340 0.006 0.000 0.223 84 R C 1.918 177.875 176.300 -0.571 0.000 1.092 84 R CA 1.492 57.192 56.100 -0.667 0.000 0.989 84 R CB -1.511 28.036 30.300 -1.254 0.000 0.876 84 R HN 0.333 nan 8.270 nan 0.000 0.457 85 G N 0.442 109.072 108.800 -0.283 0.000 2.501 85 G HA2 -0.190 3.773 3.960 0.006 0.000 0.220 85 G HA3 -0.190 3.773 3.960 0.006 0.000 0.220 85 G C 1.401 176.347 174.900 0.078 0.000 1.114 85 G CA 0.638 45.736 45.100 -0.003 0.000 0.757 85 G HN 0.533 nan 8.290 nan 0.000 0.559 86 G N -0.365 108.441 108.800 0.010 0.000 2.813 86 G HA2 0.243 4.206 3.960 0.006 0.000 0.209 86 G HA3 0.243 4.206 3.960 0.006 0.000 0.209 86 G C 0.455 175.398 174.900 0.072 0.000 1.150 86 G CA -0.017 45.114 45.100 0.052 0.000 0.785 86 G HN 0.270 nan 8.290 nan 0.000 0.535 87 V N 2.181 122.114 119.914 0.031 0.000 2.572 87 V HA 0.139 4.262 4.120 0.006 0.000 0.291 87 V C 0.771 177.089 176.094 0.374 0.000 1.039 87 V CA -0.936 61.418 62.300 0.091 0.000 1.055 87 V CB 0.854 32.558 31.823 -0.199 0.000 0.969 87 V HN 0.574 nan 8.190 nan 0.000 0.482 88 K N 4.201 124.767 120.400 0.277 0.000 2.518 88 K HA 0.090 4.414 4.320 0.006 0.000 0.276 88 K C -0.011 176.776 176.600 0.311 0.000 0.974 88 K CA -0.180 56.255 56.287 0.246 0.000 0.986 88 K CB 0.645 33.241 32.500 0.161 0.000 0.901 88 K HN 0.666 nan 8.250 nan 0.000 0.497 89 E N 0.707 120.976 120.200 0.115 0.000 2.442 89 E HA -0.028 4.325 4.350 0.006 0.000 0.262 89 E C 0.888 177.485 176.600 -0.005 0.000 1.004 89 E CA 0.908 57.243 56.400 -0.109 0.000 0.928 89 E CB 0.252 29.859 29.700 -0.155 0.000 0.937 89 E HN 0.907 nan 8.360 nan 0.000 0.446 90 G N 2.538 111.312 108.800 -0.044 0.000 2.189 90 G HA2 -0.302 3.661 3.960 0.006 0.000 0.267 90 G HA3 -0.302 3.661 3.960 0.006 0.000 0.267 90 G C 0.635 175.667 174.900 0.219 0.000 0.975 90 G CA 0.029 45.182 45.100 0.088 0.000 0.644 90 G HN 0.812 nan 8.290 nan 0.000 0.537 91 G N -0.638 108.366 108.800 0.340 0.000 2.636 91 G HA2 0.482 4.445 3.960 0.006 0.000 0.246 91 G HA3 0.482 4.445 3.960 0.006 0.000 0.246 91 G C 0.233 175.339 174.900 0.344 0.000 1.216 91 G CA -0.294 45.005 45.100 0.333 0.000 0.854 91 G HN 0.674 nan 8.290 nan 0.000 0.572 92 I N 0.368 121.106 120.570 0.280 0.000 2.365 92 I HA 0.314 4.488 4.170 0.006 0.000 0.291 92 I C -0.034 176.104 176.117 0.034 0.000 1.004 92 I CA -0.053 61.424 61.300 0.295 0.000 1.311 92 I CB 1.231 39.459 38.000 0.380 0.000 1.401 92 I HN 0.157 nan 8.210 nan 0.000 0.491 93 I N 6.592 127.208 120.570 0.076 0.000 2.466 93 I HA 0.351 4.524 4.170 0.006 0.000 0.289 93 I C -0.705 175.427 176.117 0.024 0.000 1.026 93 I CA -0.835 60.385 61.300 -0.134 0.000 1.078 93 I CB 2.007 39.959 38.000 -0.081 0.000 1.249 93 I HN 0.142 nan 8.210 nan 0.000 0.429 94 V N 6.686 126.523 119.914 -0.129 0.000 2.394 94 V HA 0.492 4.616 4.120 0.006 0.000 0.282 94 V C 0.039 176.123 176.094 -0.018 0.000 1.031 94 V CA -0.586 61.742 62.300 0.048 0.000 0.881 94 V CB 1.789 33.674 31.823 0.103 0.000 0.982 94 V HN 0.544 nan 8.190 nan 0.000 0.451 95 V N 1.500 121.411 119.914 -0.004 0.000 2.864 95 V HA 0.683 4.806 4.120 0.006 0.000 0.314 95 V C -0.373 175.685 176.094 -0.060 0.000 1.073 95 V CA -0.807 61.441 62.300 -0.086 0.000 0.956 95 V CB 2.217 33.900 31.823 -0.233 0.000 1.023 95 V HN 0.725 nan 8.190 nan 0.000 0.435 96 E N 4.432 124.578 120.200 -0.090 0.000 2.044 96 E HA 0.356 4.710 4.350 0.006 0.000 0.282 96 E C -1.915 174.611 176.600 -0.123 0.000 1.031 96 E CA -2.150 54.202 56.400 -0.079 0.000 0.824 96 E CB 2.015 31.672 29.700 -0.071 0.000 1.076 96 E HN 0.662 nan 8.360 nan 0.000 0.395 97 P HA -0.070 nan 4.420 nan 0.000 0.226 97 P C 0.603 177.864 177.300 -0.064 0.000 1.153 97 P CA 0.560 63.613 63.100 -0.078 0.000 0.777 97 P CB 0.546 32.253 31.700 0.012 0.000 0.794 98 N N -0.363 118.314 118.700 -0.038 0.000 2.453 98 N HA -0.007 4.737 4.740 0.006 0.000 0.183 98 N C 1.565 177.069 175.510 -0.010 0.000 1.041 98 N CA 0.931 53.988 53.050 0.011 0.000 0.900 98 N CB -0.031 38.460 38.487 0.007 0.000 0.961 98 N HN 0.318 nan 8.380 nan 0.000 0.443 99 L N -1.031 120.098 121.223 -0.157 0.000 2.953 99 L HA 0.236 4.579 4.340 0.006 0.000 0.258 99 L C -0.100 176.539 176.870 -0.385 0.000 1.100 99 L CA 0.131 54.876 54.840 -0.159 0.000 0.971 99 L CB 0.911 42.921 42.059 -0.081 0.000 1.474 99 L HN -0.240 nan 8.230 nan 0.000 0.540 100 V N 0.394 119.967 119.914 -0.569 0.000 2.459 100 V HA 0.390 4.513 4.120 0.006 0.000 0.295 100 V C -0.845 174.751 176.094 -0.830 0.000 1.029 100 V CA -0.518 61.451 62.300 -0.552 0.000 0.874 100 V CB 1.359 32.953 31.823 -0.383 0.000 0.985 100 V HN 0.159 nan 8.190 nan 0.000 0.438 101 H N 3.539 122.527 119.070 -0.136 0.000 2.716 101 H HA 0.337 4.896 4.556 0.006 0.000 0.260 101 H C -2.713 172.538 175.328 -0.128 0.000 1.280 101 H CA -1.921 54.066 56.048 -0.101 0.000 1.506 101 H CB 1.378 31.120 29.762 -0.032 0.000 1.514 101 H HN 0.446 nan 8.280 nan 0.000 0.502 102 P HA -0.031 nan 4.420 nan 0.000 0.269 102 P C 0.539 177.791 177.300 -0.081 0.000 1.215 102 P CA -0.096 62.873 63.100 -0.219 0.000 0.780 102 P CB 1.186 32.523 31.700 -0.606 0.000 0.898 103 E N 0.724 120.920 120.200 -0.006 0.000 2.415 103 E HA -0.028 4.325 4.350 0.006 0.000 0.262 103 E C 1.344 177.919 176.600 -0.042 0.000 1.038 103 E CA 0.346 56.753 56.400 0.012 0.000 0.921 103 E CB 0.352 30.077 29.700 0.041 0.000 0.950 103 E HN 0.482 nan 8.360 nan 0.000 0.438 104 S N 2.428 118.172 115.700 0.073 0.000 2.383 104 S HA -0.193 4.281 4.470 0.006 0.000 0.229 104 S C 1.246 175.935 174.600 0.149 0.000 1.030 104 S CA 0.920 59.238 58.200 0.196 0.000 1.002 104 S CB -0.005 63.309 63.200 0.189 0.000 0.829 104 S HN 0.396 nan 8.310 nan 0.000 0.467 105 E N 1.690 121.930 120.200 0.067 0.000 2.265 105 E HA -0.101 4.253 4.350 0.006 0.000 0.196 105 E C 1.509 178.121 176.600 0.020 0.000 0.996 105 E CA 1.013 57.441 56.400 0.046 0.000 0.832 105 E CB -0.657 29.057 29.700 0.024 0.000 0.756 105 E HN 0.601 nan 8.360 nan 0.000 0.491 106 D N -0.044 120.350 120.400 -0.010 0.000 2.182 106 D HA -0.167 4.476 4.640 0.006 0.000 0.201 106 D C 1.500 177.829 176.300 0.048 0.000 0.986 106 D CA 0.854 54.913 54.000 0.098 0.000 0.847 106 D CB -0.403 40.460 40.800 0.104 0.000 0.942 106 D HN 0.328 nan 8.370 nan 0.000 0.467 107 Y N 0.725 121.090 120.300 0.108 0.000 2.574 107 Y HA -0.018 4.535 4.550 0.005 0.000 0.294 107 Y C 2.068 177.997 175.900 0.049 0.000 1.142 107 Y CA 0.622 58.764 58.100 0.070 0.000 1.314 107 Y CB -0.167 38.309 38.460 0.026 0.000 0.991 107 Y HN -0.035 nan 8.280 nan 0.000 0.555 108 K N -0.024 120.444 120.400 0.114 0.000 2.211 108 K HA -0.011 4.313 4.320 0.006 0.000 0.201 108 K C 1.704 178.236 176.600 -0.113 0.000 1.052 108 K CA 0.700 56.995 56.287 0.014 0.000 0.973 108 K CB 0.090 32.586 32.500 -0.007 0.000 0.766 108 K HN 0.265 nan 8.250 nan 0.000 0.466 109 K N -0.626 119.614 120.400 -0.268 0.000 2.211 109 K HA 0.006 4.330 4.320 0.006 0.000 0.201 109 K C 0.527 176.671 176.600 -0.759 0.000 1.052 109 K CA 0.589 56.458 56.287 -0.697 0.000 0.973 109 K CB 0.315 31.983 32.500 -1.387 0.000 0.766 109 K HN 0.039 nan 8.250 nan 0.000 0.466 110 W N 1.127 122.451 121.300 0.041 0.000 2.882 110 W HA 0.323 4.986 4.660 0.005 0.000 0.345 110 W C -0.396 176.173 176.519 0.083 0.000 1.125 110 W CA -0.832 56.550 57.345 0.062 0.000 1.167 110 W CB 1.019 30.514 29.460 0.057 0.000 1.431 110 W HN -0.166 nan 8.180 nan 0.000 0.543 111 Q N 2.317 122.325 119.800 0.347 0.000 2.389 111 Q HA 0.377 4.720 4.340 0.006 0.000 0.244 111 Q C -0.200 175.948 176.000 0.246 0.000 1.056 111 Q CA -0.075 55.869 55.803 0.234 0.000 0.908 111 Q CB 0.847 29.759 28.738 0.291 0.000 1.273 111 Q HN 0.329 nan 8.270 nan 0.000 0.471 112 I N 3.332 123.975 120.570 0.122 0.000 2.354 112 I HA 0.373 4.546 4.170 0.006 0.000 0.292 112 I C -0.362 175.747 176.117 -0.013 0.000 0.989 112 I CA -0.579 60.819 61.300 0.164 0.000 1.188 112 I CB 0.681 38.818 38.000 0.227 0.000 1.342 112 I HN 0.308 nan 8.210 nan 0.000 0.457 113 F N 3.777 123.810 119.950 0.138 0.000 2.508 113 F HA 0.404 4.935 4.527 0.007 0.000 0.325 113 F C 0.260 176.115 175.800 0.091 0.000 1.090 113 F CA -0.750 57.329 58.000 0.131 0.000 0.945 113 F CB 1.591 40.673 39.000 0.137 0.000 1.156 113 F HN 0.381 nan 8.300 nan 0.000 0.463 114 E N 4.237 124.587 120.200 0.250 0.000 2.109 114 E HA 0.557 4.911 4.350 0.006 0.000 0.278 114 E C -0.982 175.709 176.600 0.152 0.000 0.954 114 E CA -0.326 56.166 56.400 0.153 0.000 0.779 114 E CB 1.769 31.542 29.700 0.120 0.000 1.093 114 E HN 0.436 nan 8.360 nan 0.000 0.401 115 I N 4.465 125.093 120.570 0.095 0.000 2.478 115 I HA 0.239 4.413 4.170 0.006 0.000 0.287 115 I C -2.301 173.789 176.117 -0.044 0.000 1.042 115 I CA -2.429 58.899 61.300 0.046 0.000 1.067 115 I CB 2.449 40.482 38.000 0.054 0.000 1.233 115 I HN 0.287 nan 8.210 nan 0.000 0.431 116 P HA 0.287 nan 4.420 nan 0.000 0.225 116 P C 0.923 178.121 177.300 -0.169 0.000 1.813 116 P CA -0.126 62.911 63.100 -0.106 0.000 1.013 116 P CB 0.065 31.721 31.700 -0.074 0.000 1.961 117 I N 0.730 121.215 120.570 -0.141 0.000 2.185 117 I HA -0.297 3.876 4.170 0.006 0.000 0.246 117 I C 2.239 178.291 176.117 -0.108 0.000 1.088 117 I CA 1.724 62.942 61.300 -0.137 0.000 1.347 117 I CB -0.355 37.601 38.000 -0.073 0.000 1.041 117 I HN 0.135 nan 8.210 nan 0.000 0.415 118 I N -0.299 120.225 120.570 -0.076 0.000 2.353 118 I HA -0.215 3.959 4.170 0.006 0.000 0.248 118 I C 2.454 178.539 176.117 -0.053 0.000 1.119 118 I CA 1.293 62.562 61.300 -0.051 0.000 1.417 118 I CB -0.492 37.488 38.000 -0.032 0.000 1.078 118 I HN 0.208 nan 8.210 nan 0.000 0.421 119 T N 1.232 115.748 114.554 -0.063 0.000 2.746 119 T HA -0.108 4.246 4.350 0.006 0.000 0.267 119 T C 1.924 176.582 174.700 -0.071 0.000 1.039 119 T CA 1.316 63.383 62.100 -0.054 0.000 1.142 119 T CB -0.249 68.590 68.868 -0.048 0.000 0.866 119 T HN 0.200 nan 8.240 nan 0.000 0.444 120 I N 1.427 121.916 120.570 -0.136 0.000 2.127 120 I HA -0.233 3.941 4.170 0.006 0.000 0.241 120 I C 2.923 178.994 176.117 -0.076 0.000 1.075 120 I CA 1.364 62.570 61.300 -0.157 0.000 1.334 120 I CB -0.510 37.289 38.000 -0.335 0.000 1.040 120 I HN 0.196 nan 8.210 nan 0.000 0.405 121 A N 0.484 123.263 122.820 -0.070 0.000 1.883 121 A HA -0.291 4.033 4.320 0.006 0.000 0.217 121 A C 2.396 179.969 177.584 -0.018 0.000 1.186 121 A CA 2.242 54.259 52.037 -0.034 0.000 0.624 121 A CB -0.599 18.384 19.000 -0.029 0.000 0.822 121 A HN 0.410 nan 8.150 nan 0.000 0.444 122 K N -1.090 119.298 120.400 -0.021 0.000 2.031 122 K HA -0.155 4.169 4.320 0.006 0.000 0.205 122 K C 1.107 177.704 176.600 -0.005 0.000 1.049 122 K CA 1.721 58.001 56.287 -0.010 0.000 0.939 122 K CB -0.116 32.377 32.500 -0.011 0.000 0.717 122 K HN 0.375 nan 8.250 nan 0.000 0.438 123 D N 0.043 120.440 120.400 -0.006 0.000 2.259 123 D HA -0.037 4.607 4.640 0.006 0.000 0.216 123 D C 1.604 177.911 176.300 0.011 0.000 0.961 123 D CA 0.910 54.912 54.000 0.003 0.000 0.878 123 D CB 0.150 40.954 40.800 0.005 0.000 1.009 123 D HN 0.308 nan 8.370 nan 0.000 0.490 124 E N 0.167 120.374 120.200 0.012 0.000 2.190 124 E HA 0.004 4.357 4.350 0.006 0.000 0.191 124 E C 1.974 178.590 176.600 0.026 0.000 0.978 124 E CA 0.315 56.733 56.400 0.030 0.000 0.839 124 E CB 0.617 30.350 29.700 0.055 0.000 0.787 124 E HN 0.033 nan 8.360 nan 0.000 0.473 125 V N -0.290 119.633 119.914 0.016 0.000 2.725 125 V HA 0.085 4.208 4.120 0.006 0.000 0.247 125 V C 1.574 177.676 176.094 0.014 0.000 1.058 125 V CA 1.151 63.461 62.300 0.017 0.000 1.080 125 V CB 0.024 31.855 31.823 0.014 0.000 0.713 125 V HN 0.499 nan 8.190 nan 0.000 0.465 126 G N 1.287 110.092 108.800 0.009 0.000 2.141 126 G HA2 -0.237 3.727 3.960 0.006 0.000 0.231 126 G HA3 -0.237 3.727 3.960 0.006 0.000 0.231 126 G C -0.040 174.864 174.900 0.007 0.000 0.984 126 G CA 0.294 45.398 45.100 0.008 0.000 0.660 126 G HN 0.631 nan 8.290 nan 0.000 0.525 127 N N -0.800 117.903 118.700 0.005 0.000 2.752 127 N HA 0.297 5.041 4.740 0.006 0.000 0.268 127 N C 0.744 176.255 175.510 0.003 0.000 1.190 127 N CA 0.266 53.320 53.050 0.005 0.000 0.897 127 N CB 1.273 39.765 38.487 0.008 0.000 1.515 127 N HN 0.341 nan 8.380 nan 0.000 0.567 128 V N 3.301 123.215 119.914 0.001 0.000 2.568 128 V HA -0.149 3.974 4.120 0.006 0.000 0.253 128 V C 1.961 178.056 176.094 0.001 0.000 1.072 128 V CA 2.689 64.988 62.300 -0.002 0.000 1.084 128 V CB -0.579 31.242 31.823 -0.002 0.000 0.676 128 V HN 0.748 nan 8.190 nan 0.000 0.469 129 A N -0.250 122.574 122.820 0.006 0.000 2.216 129 A HA -0.136 4.188 4.320 0.006 0.000 0.214 129 A C 2.192 179.783 177.584 0.013 0.000 1.160 129 A CA 1.795 53.838 52.037 0.010 0.000 0.725 129 A CB -0.817 18.190 19.000 0.011 0.000 0.784 129 A HN 0.751 nan 8.150 nan 0.000 0.472 130 T N -1.626 112.935 114.554 0.012 0.000 3.148 130 T HA -0.044 4.310 4.350 0.006 0.000 0.253 130 T C 1.632 176.340 174.700 0.015 0.000 1.134 130 T CA 0.662 62.774 62.100 0.019 0.000 1.051 130 T CB -0.403 68.478 68.868 0.022 0.000 0.959 130 T HN 0.773 nan 8.240 nan 0.000 0.525 131 Q N 2.253 122.056 119.800 0.005 0.000 2.181 131 Q HA -0.174 4.169 4.340 0.006 0.000 0.205 131 Q C 2.268 178.272 176.000 0.006 0.000 0.980 131 Q CA 1.954 57.754 55.803 -0.005 0.000 0.862 131 Q CB -0.887 27.846 28.738 -0.009 0.000 0.905 131 Q HN 0.686 nan 8.270 nan 0.000 0.429 132 S N 0.221 115.933 115.700 0.020 0.000 2.402 132 S HA -0.076 4.397 4.470 0.006 0.000 0.229 132 S C 1.942 176.568 174.600 0.042 0.000 1.021 132 S CA 1.008 59.226 58.200 0.031 0.000 0.974 132 S CB -0.375 62.846 63.200 0.034 0.000 0.800 132 S HN 0.254 nan 8.310 nan 0.000 0.484 133 V N 1.351 121.296 119.914 0.052 0.000 2.535 133 V HA -0.020 4.103 4.120 0.006 0.000 0.246 133 V C 2.584 178.701 176.094 0.038 0.000 1.045 133 V CA 0.990 63.347 62.300 0.095 0.000 1.058 133 V CB -0.491 31.410 31.823 0.131 0.000 0.689 133 V HN 0.411 nan 8.190 nan 0.000 0.461 134 V N 0.887 120.800 119.914 -0.001 0.000 2.252 134 V HA -0.327 3.796 4.120 0.006 0.000 0.249 134 V C 2.780 178.829 176.094 -0.075 0.000 1.056 134 V CA 2.384 64.649 62.300 -0.059 0.000 1.022 134 V CB -1.240 30.544 31.823 -0.064 0.000 0.641 134 V HN 0.560 nan 8.190 nan 0.000 0.445 135 A N -0.290 122.513 122.820 -0.027 0.000 1.908 135 A HA -0.218 4.106 4.320 0.006 0.000 0.218 135 A C 2.184 179.764 177.584 -0.007 0.000 1.181 135 A CA 2.208 54.248 52.037 0.005 0.000 0.627 135 A CB -0.621 18.401 19.000 0.037 0.000 0.818 135 A HN 0.488 nan 8.150 nan 0.000 0.445 136 L N -0.233 120.986 121.223 -0.007 0.000 2.012 136 L HA -0.096 4.247 4.340 0.006 0.000 0.210 136 L C 2.643 179.448 176.870 -0.109 0.000 1.073 136 L CA 2.377 57.217 54.840 0.000 0.000 0.748 136 L CB -0.721 41.396 42.059 0.098 0.000 0.891 136 L HN 0.330 nan 8.230 nan 0.000 0.431 137 A N -0.331 122.297 122.820 -0.320 0.000 1.902 137 A HA -0.163 4.160 4.320 0.006 0.000 0.217 137 A C 2.265 179.644 177.584 -0.341 0.000 1.181 137 A CA 2.060 53.670 52.037 -0.711 0.000 0.623 137 A CB -0.894 17.353 19.000 -1.255 0.000 0.818 137 A HN 0.532 nan 8.150 nan 0.000 0.443 138 I N -0.247 120.197 120.570 -0.211 0.000 2.179 138 I HA -0.289 3.884 4.170 0.006 0.000 0.242 138 I C 3.015 179.041 176.117 -0.151 0.000 1.088 138 I CA 1.086 62.328 61.300 -0.096 0.000 1.357 138 I CB -0.384 37.613 38.000 -0.005 0.000 1.051 138 I HN 0.357 nan 8.210 nan 0.000 0.409 139 A N 0.781 123.459 122.820 -0.237 0.000 1.892 139 A HA -0.251 4.073 4.320 0.006 0.000 0.218 139 A C 2.537 179.775 177.584 -0.577 0.000 1.188 139 A CA 2.222 53.836 52.037 -0.705 0.000 0.631 139 A CB -1.027 17.737 19.000 -0.392 0.000 0.822 139 A HN 0.456 nan 8.150 nan 0.000 0.447 140 A N -1.741 120.916 122.820 -0.272 0.000 1.902 140 A HA -0.122 4.202 4.320 0.006 0.000 0.217 140 A C 2.190 179.689 177.584 -0.142 0.000 1.181 140 A CA 1.757 53.699 52.037 -0.158 0.000 0.623 140 A CB -0.816 18.172 19.000 -0.021 0.000 0.818 140 A HN 0.776 nan 8.150 nan 0.000 0.443 141 Y N 0.005 120.176 120.300 -0.216 0.000 2.200 141 Y HA -0.169 4.382 4.550 0.002 0.000 0.290 141 Y C 2.361 178.158 175.900 -0.171 0.000 1.137 141 Y CA 2.061 60.064 58.100 -0.162 0.000 1.163 141 Y CB -0.160 38.206 38.460 -0.156 0.000 0.988 141 Y HN 0.205 nan 8.280 nan 0.000 0.518 142 M N -0.348 119.151 119.600 -0.168 0.000 2.156 142 M HA -0.131 4.353 4.480 0.006 0.000 0.264 142 M C 2.378 178.537 176.300 -0.235 0.000 1.067 142 M CA 1.792 56.970 55.300 -0.203 0.000 1.131 142 M CB -1.338 31.220 32.600 -0.070 0.000 1.368 142 M HN 0.474 nan 8.290 nan 0.000 0.416 143 S N -0.294 115.204 115.700 -0.336 0.000 2.461 143 S HA -0.054 4.420 4.470 0.006 0.000 0.228 143 S C 0.926 175.434 174.600 -0.153 0.000 1.005 143 S CA 0.351 58.422 58.200 -0.216 0.000 0.942 143 S CB -0.164 62.861 63.200 -0.291 0.000 0.776 143 S HN 0.345 nan 8.310 nan 0.000 0.514 144 K N 0.058 120.339 120.400 -0.199 0.000 3.088 144 K HA -0.187 4.136 4.320 0.006 0.000 0.273 144 K C 1.176 177.719 176.600 -0.094 0.000 1.111 144 K CA 0.917 57.112 56.287 -0.154 0.000 0.803 144 K CB -3.386 29.032 32.500 -0.138 0.000 1.226 144 K HN 0.846 nan 8.250 nan 0.000 0.485 145 C N -1.140 118.105 119.300 -0.092 0.000 2.500 145 C HA 0.520 4.983 4.460 0.006 0.000 0.273 145 C C 1.174 176.143 174.990 -0.034 0.000 1.428 145 C CA -0.182 58.803 59.018 -0.054 0.000 1.766 145 C CB -0.499 27.208 27.740 -0.055 0.000 1.817 145 C HN 0.502 nan 8.230 nan 0.000 0.543 146 I N -0.041 120.511 120.570 -0.030 0.000 2.842 146 I HA 0.280 4.454 4.170 0.006 0.000 0.297 146 I C -1.334 174.789 176.117 0.010 0.000 1.380 146 I CA -0.365 60.931 61.300 -0.006 0.000 1.018 146 I CB 1.528 39.531 38.000 0.006 0.000 1.311 146 I HN 0.057 nan 8.210 nan 0.000 0.439 147 D N 5.857 126.267 120.400 0.016 0.000 2.493 147 D HA 0.059 4.702 4.640 0.006 0.000 0.240 147 D C 0.964 177.306 176.300 0.069 0.000 1.142 147 D CA 0.313 54.332 54.000 0.032 0.000 0.872 147 D CB 1.142 41.955 40.800 0.021 0.000 1.173 147 D HN 0.529 nan 8.370 nan 0.000 0.467 148 L N 3.230 124.519 121.223 0.109 0.000 2.093 148 L HA -0.153 4.190 4.340 0.006 0.000 0.208 148 L C 1.878 178.834 176.870 0.144 0.000 1.085 148 L CA 0.759 55.727 54.840 0.213 0.000 0.755 148 L CB -0.202 42.015 42.059 0.263 0.000 0.904 148 L HN 0.437 nan 8.230 nan 0.000 0.435 149 D N -0.405 120.036 120.400 0.067 0.000 2.149 149 D HA -0.116 4.527 4.640 0.006 0.000 0.201 149 D C 2.345 178.620 176.300 -0.042 0.000 0.972 149 D CA 0.947 54.946 54.000 -0.002 0.000 0.835 149 D CB -0.012 40.794 40.800 0.009 0.000 0.966 149 D HN 0.103 nan 8.370 nan 0.000 0.476 150 V N 1.358 121.266 119.914 -0.011 0.000 2.295 150 V HA -0.210 3.913 4.120 0.006 0.000 0.246 150 V C 2.473 178.546 176.094 -0.035 0.000 1.049 150 V CA 1.057 63.348 62.300 -0.016 0.000 1.024 150 V CB -0.404 31.419 31.823 -0.000 0.000 0.648 150 V HN 0.124 nan 8.190 nan 0.000 0.447 151 L N 0.452 121.664 121.223 -0.019 0.000 2.017 151 L HA -0.168 4.175 4.340 0.006 0.000 0.208 151 L C 2.432 179.176 176.870 -0.211 0.000 1.073 151 L CA 2.235 57.061 54.840 -0.024 0.000 0.745 151 L CB -0.854 41.283 42.059 0.129 0.000 0.894 151 L HN 0.239 nan 8.230 nan 0.000 0.432 152 K N -0.866 119.233 120.400 -0.501 0.000 2.074 152 K HA -0.220 4.104 4.320 0.006 0.000 0.209 152 K C 2.006 178.353 176.600 -0.421 0.000 1.048 152 K CA 1.638 57.394 56.287 -0.885 0.000 0.926 152 K CB -0.049 31.833 32.500 -1.030 0.000 0.713 152 K HN 0.359 nan 8.250 nan 0.000 0.444 153 E N -0.021 120.037 120.200 -0.237 0.000 2.051 153 E HA -0.134 4.220 4.350 0.006 0.000 0.192 153 E C 2.090 178.674 176.600 -0.028 0.000 0.991 153 E CA 1.527 57.852 56.400 -0.125 0.000 0.799 153 E CB -0.475 29.209 29.700 -0.025 0.000 0.748 153 E HN 0.344 nan 8.360 nan 0.000 0.449 154 T N 2.185 116.740 114.554 0.002 0.000 2.746 154 T HA -0.144 4.209 4.350 0.006 0.000 0.267 154 T C 1.747 176.457 174.700 0.016 0.000 1.039 154 T CA 1.400 63.534 62.100 0.057 0.000 1.142 154 T CB -0.191 68.688 68.868 0.018 0.000 0.866 154 T HN 0.127 nan 8.240 nan 0.000 0.444 155 M N 0.982 120.547 119.600 -0.058 0.000 2.108 155 M HA -0.063 4.421 4.480 0.006 0.000 0.261 155 M C 2.060 178.319 176.300 -0.069 0.000 1.066 155 M CA 1.701 56.969 55.300 -0.053 0.000 1.107 155 M CB -0.897 31.655 32.600 -0.080 0.000 1.356 155 M HN 0.280 nan 8.290 nan 0.000 0.406 156 L N -0.817 120.318 121.223 -0.147 0.000 2.093 156 L HA -0.243 4.101 4.340 0.006 0.000 0.208 156 L C 2.567 179.330 176.870 -0.179 0.000 1.085 156 L CA 0.969 55.698 54.840 -0.185 0.000 0.755 156 L CB -0.997 40.903 42.059 -0.266 0.000 0.904 156 L HN 0.405 nan 8.230 nan 0.000 0.435 157 H N -0.899 118.140 119.070 -0.053 0.000 2.462 157 H HA -0.053 4.506 4.556 0.005 0.000 0.292 157 H C 2.238 177.548 175.328 -0.030 0.000 1.049 157 H CA 1.216 57.242 56.048 -0.038 0.000 1.334 157 H CB 0.099 29.838 29.762 -0.038 0.000 1.404 157 H HN 0.416 nan 8.280 nan 0.000 0.544 158 M N 0.656 120.300 119.600 0.074 0.000 2.287 158 M HA -0.014 4.469 4.480 0.006 0.000 0.266 158 M C 1.108 177.421 176.300 0.021 0.000 1.079 158 M CA 0.295 55.619 55.300 0.040 0.000 1.146 158 M CB 0.348 32.964 32.600 0.028 0.000 1.374 158 M HN -0.049 nan 8.290 nan 0.000 0.435 159 V N -0.937 118.981 119.914 0.006 0.000 3.003 159 V HA 0.301 4.425 4.120 0.006 0.000 0.305 159 V C -2.515 173.580 176.094 0.001 0.000 1.078 159 V CA -2.119 60.183 62.300 0.003 0.000 1.083 159 V CB -0.472 31.351 31.823 -0.000 0.000 1.039 159 V HN 0.010 nan 8.190 nan 0.000 0.481 160 P HA 0.181 nan 4.420 nan 0.000 0.265 160 P C 0.771 178.068 177.300 -0.004 0.000 1.193 160 P CA 0.719 63.820 63.100 0.002 0.000 0.765 160 P CB 0.766 32.468 31.700 0.004 0.000 0.823 161 A N 4.706 127.523 122.820 -0.005 0.000 1.903 161 A HA -0.294 4.029 4.320 0.006 0.000 0.219 161 A C 2.066 179.643 177.584 -0.011 0.000 1.191 161 A CA 1.944 53.975 52.037 -0.011 0.000 0.638 161 A CB -1.166 17.831 19.000 -0.006 0.000 0.823 161 A HN 0.589 nan 8.150 nan 0.000 0.451 162 K N -0.778 119.619 120.400 -0.005 0.000 2.218 162 K HA -0.169 4.154 4.320 0.006 0.000 0.205 162 K C 1.727 178.326 176.600 -0.003 0.000 1.046 162 K CA 1.842 58.127 56.287 -0.003 0.000 0.933 162 K CB -0.220 32.281 32.500 0.000 0.000 0.728 162 K HN 0.715 nan 8.250 nan 0.000 0.454 163 T N -3.300 111.252 114.554 -0.003 0.000 3.069 163 T HA 0.157 4.511 4.350 0.006 0.000 0.252 163 T C 1.417 176.114 174.700 -0.006 0.000 1.053 163 T CA -0.296 61.803 62.100 -0.001 0.000 0.964 163 T CB 0.126 68.996 68.868 0.004 0.000 1.005 163 T HN 0.156 nan 8.240 nan 0.000 0.532 164 R N 1.122 121.611 120.500 -0.017 0.000 2.096 164 R HA -0.044 4.299 4.340 0.006 0.000 0.235 164 R C 2.157 178.442 176.300 -0.026 0.000 1.127 164 R CA 1.647 57.728 56.100 -0.032 0.000 0.968 164 R CB -0.349 29.920 30.300 -0.053 0.000 0.861 164 R HN 0.403 nan 8.270 nan 0.000 0.440 165 D N 0.404 120.794 120.400 -0.016 0.000 2.078 165 D HA -0.134 4.510 4.640 0.006 0.000 0.193 165 D C 1.791 178.094 176.300 0.004 0.000 0.990 165 D CA 1.820 55.815 54.000 -0.008 0.000 0.827 165 D CB -0.115 40.682 40.800 -0.005 0.000 0.975 165 D HN 0.192 nan 8.370 nan 0.000 0.451 166 A N -0.018 122.807 122.820 0.008 0.000 1.902 166 A HA -0.191 4.133 4.320 0.006 0.000 0.217 166 A C 2.104 179.705 177.584 0.030 0.000 1.181 166 A CA 1.844 53.892 52.037 0.017 0.000 0.623 166 A CB -0.931 18.078 19.000 0.014 0.000 0.818 166 A HN 0.398 nan 8.150 nan 0.000 0.443 167 N N -0.164 118.552 118.700 0.027 0.000 2.309 167 N HA 0.007 4.750 4.740 0.006 0.000 0.182 167 N C 1.867 177.422 175.510 0.075 0.000 1.018 167 N CA 0.844 53.923 53.050 0.048 0.000 0.876 167 N CB -0.197 38.309 38.487 0.031 0.000 0.972 167 N HN 0.510 nan 8.380 nan 0.000 0.434 168 A N 1.633 124.475 122.820 0.035 0.000 1.873 168 A HA -0.145 4.179 4.320 0.006 0.000 0.215 168 A C 1.995 179.637 177.584 0.096 0.000 1.186 168 A CA 1.283 53.344 52.037 0.039 0.000 0.616 168 A CB -0.269 18.726 19.000 -0.009 0.000 0.823 168 A HN 0.156 nan 8.150 nan 0.000 0.442 169 K N -0.274 120.167 120.400 0.067 0.000 2.057 169 K HA -0.063 4.260 4.320 0.006 0.000 0.207 169 K C 2.296 178.948 176.600 0.086 0.000 1.049 169 K CA 1.119 57.447 56.287 0.068 0.000 0.931 169 K CB -0.329 32.198 32.500 0.044 0.000 0.714 169 K HN 0.440 nan 8.250 nan 0.000 0.440 170 A N 0.996 123.869 122.820 0.087 0.000 1.902 170 A HA -0.174 4.150 4.320 0.006 0.000 0.217 170 A C 1.996 179.634 177.584 0.090 0.000 1.181 170 A CA 1.138 53.218 52.037 0.073 0.000 0.623 170 A CB -0.670 18.367 19.000 0.062 0.000 0.818 170 A HN 0.324 nan 8.150 nan 0.000 0.443 171 F N 1.119 121.071 119.950 0.002 0.000 2.075 171 F HA -0.196 4.332 4.527 0.001 0.000 0.297 171 F C 1.866 177.668 175.800 0.005 0.000 1.113 171 F CA 2.182 60.183 58.000 0.002 0.000 1.218 171 F CB -0.128 38.870 39.000 -0.004 0.000 0.984 171 F HN 0.231 nan 8.300 nan 0.000 0.472 172 D N 0.440 120.983 120.400 0.239 0.000 2.149 172 D HA -0.182 4.462 4.640 0.006 0.000 0.198 172 D C 2.399 178.716 176.300 0.028 0.000 0.990 172 D CA 1.387 55.464 54.000 0.129 0.000 0.839 172 D CB -0.498 40.371 40.800 0.115 0.000 0.948 172 D HN 0.327 nan 8.370 nan 0.000 0.460 173 L N 0.351 121.603 121.223 0.048 0.000 2.093 173 L HA -0.021 4.323 4.340 0.006 0.000 0.208 173 L C 2.541 179.473 176.870 0.103 0.000 1.085 173 L CA 1.186 56.085 54.840 0.097 0.000 0.755 173 L CB -0.576 41.559 42.059 0.126 0.000 0.904 173 L HN 0.081 nan 8.230 nan 0.000 0.435 174 G N -0.363 108.415 108.800 -0.037 0.000 2.446 174 G HA2 -0.239 3.724 3.960 0.006 0.000 0.217 174 G HA3 -0.239 3.724 3.960 0.006 0.000 0.217 174 G C 1.578 176.380 174.900 -0.164 0.000 1.168 174 G CA 1.084 46.114 45.100 -0.117 0.000 0.771 174 G HN 0.192 nan 8.290 nan 0.000 0.551 175 V N 0.998 120.754 119.914 -0.262 0.000 2.295 175 V HA -0.198 3.925 4.120 0.006 0.000 0.246 175 V C 2.680 178.579 176.094 -0.324 0.000 1.049 175 V CA 2.412 64.522 62.300 -0.318 0.000 1.024 175 V CB -0.496 31.188 31.823 -0.231 0.000 0.648 175 V HN 0.496 nan 8.190 nan 0.000 0.447 176 K N -0.784 119.509 120.400 -0.177 0.000 2.020 176 K HA -0.249 4.074 4.320 0.006 0.000 0.212 176 K C 2.203 178.679 176.600 -0.207 0.000 1.050 176 K CA 2.236 58.412 56.287 -0.186 0.000 0.929 176 K CB -0.428 31.992 32.500 -0.133 0.000 0.714 176 K HN 0.470 nan 8.250 nan 0.000 0.443 177 Y N 0.200 120.407 120.300 -0.154 0.000 2.224 177 Y HA -0.181 4.373 4.550 0.007 0.000 0.289 177 Y C 2.333 178.160 175.900 -0.122 0.000 1.146 177 Y CA 1.493 59.529 58.100 -0.105 0.000 1.182 177 Y CB -0.203 38.216 38.460 -0.068 0.000 0.983 177 Y HN 0.269 nan 8.280 nan 0.000 0.524 178 A N -1.032 121.751 122.820 -0.061 0.000 1.929 178 A HA -0.133 4.190 4.320 0.006 0.000 0.216 178 A C 2.228 179.652 177.584 -0.267 0.000 1.176 178 A CA 1.895 53.852 52.037 -0.133 0.000 0.628 178 A CB -1.061 17.861 19.000 -0.130 0.000 0.816 178 A HN 0.374 nan 8.150 nan 0.000 0.444 179 T N 0.396 114.613 114.554 -0.560 0.000 2.759 179 T HA -0.177 4.177 4.350 0.006 0.000 0.269 179 T C 1.843 176.473 174.700 -0.117 0.000 1.042 179 T CA 1.902 63.727 62.100 -0.459 0.000 1.140 179 T CB -0.214 68.369 68.868 -0.474 0.000 0.864 179 T HN 0.674 nan 8.240 nan 0.000 0.455 180 Q N 0.174 119.913 119.800 -0.102 0.000 2.408 180 Q HA 0.383 4.726 4.340 0.006 0.000 0.205 180 Q C 0.899 176.937 176.000 0.064 0.000 0.919 180 Q CA -0.236 55.547 55.803 -0.035 0.000 0.932 180 Q CB 0.224 28.897 28.738 -0.110 0.000 1.058 180 Q HN 0.425 nan 8.270 nan 0.000 0.517 181 A N 1.755 124.649 122.820 0.124 0.000 2.477 181 A HA 0.204 4.528 4.320 0.006 0.000 0.246 181 A C -0.111 177.756 177.584 0.470 0.000 1.078 181 A CA 0.033 52.245 52.037 0.292 0.000 0.770 181 A CB 0.335 19.525 19.000 0.316 0.000 1.011 181 A HN -0.098 nan 8.150 nan 0.000 0.494 182 K N 2.748 123.375 120.400 0.377 0.000 2.259 182 K HA 0.537 4.860 4.320 0.006 0.000 0.252 182 K C -2.791 173.695 176.600 -0.189 0.000 0.936 182 K CA -2.230 54.179 56.287 0.204 0.000 0.810 182 K CB 1.487 34.028 32.500 0.069 0.000 1.143 182 K HN 0.485 nan 8.250 nan 0.000 0.427 183 P HA 0.046 nan 4.420 nan 0.000 0.272 183 P C -0.113 176.995 177.300 -0.320 0.000 1.230 183 P CA -0.078 62.491 63.100 -0.885 0.000 0.788 183 P CB 0.607 31.936 31.700 -0.619 0.000 0.949 184 H N 0.000 118.886 119.070 -0.307 0.000 2.539 184 H HA 0.000 4.559 4.556 0.005 0.000 0.296 184 H CA 0.000 55.885 56.048 -0.272 0.000 1.023 184 H CB 0.000 29.553 29.762 -0.347 0.000 1.292 184 H HN 0.000 nan 8.280 nan 0.000 0.496