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 3kj4_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIVMSQSPSS LAVSAGEKVT MSCKSSQSLL NSRNRKNYLA WYQQKPGQSP DATA SEQUENCE KPLIYWASTR ESGVPDRFTG SGSGTDFTLT ISSVQAEDLA VYYCMQSYNL DATA SEQUENCE FTFGSGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNRNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.041 0.000 2.045 1 D CA 0.000 54.023 54.000 0.038 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 0.847 121.445 120.570 0.047 0.000 2.439 2 I HA 0.382 4.551 4.170 -0.000 0.000 0.285 2 I C -0.471 175.678 176.117 0.053 0.000 1.021 2 I CA -1.089 60.242 61.300 0.052 0.000 1.091 2 I CB 2.242 40.281 38.000 0.065 0.000 1.242 2 I HN -0.164 nan 8.210 nan 0.000 0.439 3 V N 5.427 125.372 119.914 0.052 0.000 2.604 3 V HA 0.501 4.621 4.120 -0.000 0.000 0.305 3 V C -0.166 175.965 176.094 0.061 0.000 1.043 3 V CA -0.739 61.597 62.300 0.059 0.000 0.888 3 V CB 1.903 33.760 31.823 0.056 0.000 0.995 3 V HN 0.615 nan 8.190 nan 0.000 0.429 4 M N 3.068 122.712 119.600 0.072 0.000 2.209 4 M HA 0.498 4.978 4.480 -0.000 0.000 0.355 4 M C 0.053 176.405 176.300 0.086 0.000 1.171 4 M CA 0.457 55.802 55.300 0.075 0.000 1.069 4 M CB 1.519 34.162 32.600 0.072 0.000 1.622 4 M HN 0.761 nan 8.290 nan 0.000 0.459 5 S N 3.839 119.587 115.700 0.080 0.000 2.566 5 S HA 0.485 4.955 4.470 -0.000 0.000 0.324 5 S C -1.089 173.569 174.600 0.096 0.000 1.081 5 S CA -0.637 57.611 58.200 0.080 0.000 1.105 5 S CB 0.460 63.697 63.200 0.062 0.000 0.981 5 S HN 0.684 nan 8.310 nan 0.000 0.464 6 Q N 2.391 122.255 119.800 0.106 0.000 2.316 6 Q HA 0.616 4.956 4.340 -0.000 0.000 0.264 6 Q C -0.811 175.251 176.000 0.102 0.000 0.987 6 Q CA -0.550 55.330 55.803 0.127 0.000 0.852 6 Q CB 1.960 30.785 28.738 0.145 0.000 1.287 6 Q HN 0.772 nan 8.270 nan 0.000 0.448 7 S N 1.588 117.350 115.700 0.104 0.000 2.596 7 S HA 0.683 5.153 4.470 -0.000 0.000 0.270 7 S C -2.907 171.734 174.600 0.068 0.000 1.155 7 S CA -1.367 56.876 58.200 0.073 0.000 0.827 7 S CB 1.935 65.168 63.200 0.056 0.000 1.130 7 S HN 0.309 nan 8.310 nan 0.000 0.467 8 P HA 0.158 nan 4.420 nan 0.000 0.269 8 P C 1.085 178.408 177.300 0.039 0.000 1.215 8 P CA -0.139 62.981 63.100 0.033 0.000 0.780 8 P CB 0.811 32.522 31.700 0.018 0.000 0.898 9 S N 0.817 116.539 115.700 0.036 0.000 2.419 9 S HA -0.043 4.427 4.470 -0.000 0.000 0.233 9 S C 0.864 175.484 174.600 0.032 0.000 1.016 9 S CA 0.983 59.205 58.200 0.036 0.000 0.974 9 S CB -0.598 62.623 63.200 0.034 0.000 0.786 9 S HN 0.765 nan 8.310 nan 0.000 0.492 10 S N -0.448 115.269 115.700 0.030 0.000 2.596 10 S HA 0.748 5.217 4.470 -0.000 0.000 0.270 10 S C -1.611 173.005 174.600 0.026 0.000 1.155 10 S CA -0.892 57.328 58.200 0.033 0.000 0.827 10 S CB 1.733 64.954 63.200 0.035 0.000 1.130 10 S HN 0.527 nan 8.310 nan 0.000 0.467 11 L N 1.397 122.638 121.223 0.030 0.000 2.752 11 L HA 0.737 5.077 4.340 -0.000 0.000 0.257 11 L C -0.589 176.295 176.870 0.024 0.000 0.968 11 L CA -0.043 54.806 54.840 0.014 0.000 0.953 11 L CB 1.053 43.104 42.059 -0.012 0.000 1.286 11 L HN 1.258 nan 8.230 nan 0.000 0.443 12 A N 4.026 126.866 122.820 0.034 0.000 2.305 12 A HA 0.942 5.262 4.320 -0.000 0.000 0.322 12 A C -0.703 176.900 177.584 0.031 0.000 1.187 12 A CA 0.041 52.109 52.037 0.052 0.000 0.825 12 A CB 1.387 20.439 19.000 0.085 0.000 1.164 12 A HN 1.485 nan 8.150 nan 0.000 0.498 13 V N -0.438 119.491 119.914 0.026 0.000 3.077 13 V HA 0.728 4.848 4.120 -0.000 0.000 0.299 13 V C -0.158 175.937 176.094 0.002 0.000 1.276 13 V CA -0.549 61.754 62.300 0.005 0.000 0.993 13 V CB 1.125 32.932 31.823 -0.026 0.000 1.076 13 V HN 0.844 nan 8.190 nan 0.000 0.434 14 S N 1.389 117.086 115.700 -0.005 0.000 2.634 14 S HA 0.781 5.251 4.470 -0.000 0.000 0.261 14 S C 0.501 175.084 174.600 -0.028 0.000 1.271 14 S CA 0.107 58.296 58.200 -0.019 0.000 0.985 14 S CB 1.224 64.414 63.200 -0.017 0.000 0.968 14 S HN 1.771 nan 8.310 nan 0.000 0.568 15 A N 0.048 122.848 122.820 -0.033 0.000 2.354 15 A HA 0.573 4.893 4.320 -0.000 0.000 0.281 15 A C 1.204 178.772 177.584 -0.027 0.000 1.174 15 A CA 0.233 52.252 52.037 -0.031 0.000 0.828 15 A CB -0.806 18.175 19.000 -0.032 0.000 1.099 15 A HN 1.418 nan 8.150 nan 0.000 0.516 16 G N 2.004 110.787 108.800 -0.029 0.000 2.307 16 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.210 16 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.210 16 G C 0.154 175.032 174.900 -0.038 0.000 1.005 16 G CA 0.123 45.206 45.100 -0.029 0.000 0.634 16 G HN 0.755 nan 8.290 nan 0.000 0.496 17 E N 1.414 121.589 120.200 -0.041 0.000 2.398 17 E HA 0.430 4.780 4.350 -0.000 0.000 0.263 17 E C 0.539 177.096 176.600 -0.073 0.000 1.046 17 E CA 0.198 56.569 56.400 -0.049 0.000 0.908 17 E CB 0.629 30.304 29.700 -0.041 0.000 0.963 17 E HN 0.590 nan 8.360 nan 0.000 0.431 18 K N 0.518 120.870 120.400 -0.079 0.000 2.098 18 K HA 0.474 4.794 4.320 -0.000 0.000 0.258 18 K C -0.554 175.972 176.600 -0.123 0.000 0.973 18 K CA -0.778 55.442 56.287 -0.112 0.000 0.898 18 K CB 1.160 33.598 32.500 -0.103 0.000 1.057 18 K HN 0.288 nan 8.250 nan 0.000 0.447 19 V N -1.488 118.322 119.914 -0.173 0.000 3.113 19 V HA 0.704 4.824 4.120 -0.000 0.000 0.316 19 V C -0.622 175.355 176.094 -0.195 0.000 1.125 19 V CA -0.800 61.394 62.300 -0.178 0.000 1.026 19 V CB 1.484 33.178 31.823 -0.215 0.000 1.080 19 V HN 1.055 nan 8.190 nan 0.000 0.444 20 T N -0.815 113.639 114.554 -0.166 0.000 2.903 20 T HA 0.799 5.148 4.350 -0.000 0.000 0.299 20 T C -0.758 173.859 174.700 -0.139 0.000 1.093 20 T CA -0.617 61.392 62.100 -0.151 0.000 1.002 20 T CB 1.875 70.690 68.868 -0.089 0.000 1.127 20 T HN 0.715 nan 8.240 nan 0.000 0.488 21 M N 2.303 121.826 119.600 -0.128 0.000 2.073 21 M HA 0.333 4.813 4.480 -0.000 0.000 0.261 21 M C -0.069 176.316 176.300 0.141 0.000 0.928 21 M CA -0.558 54.719 55.300 -0.038 0.000 1.006 21 M CB 2.092 34.600 32.600 -0.153 0.000 1.893 21 M HN 0.762 nan 8.290 nan 0.000 0.440 22 S N 1.742 117.521 115.700 0.132 0.000 2.525 22 S HA 0.263 4.733 4.470 -0.000 0.000 0.285 22 S C -0.614 174.141 174.600 0.259 0.000 1.283 22 S CA -0.163 58.137 58.200 0.167 0.000 1.072 22 S CB 0.223 63.477 63.200 0.091 0.000 0.867 22 S HN 0.836 nan 8.310 nan 0.000 0.492 23 C N 6.893 126.373 119.300 0.299 0.000 2.431 23 C HA 0.698 5.158 4.460 -0.000 0.000 0.321 23 C C -0.977 174.110 174.990 0.161 0.000 1.202 23 C CA -0.775 58.385 59.018 0.236 0.000 1.398 23 C CB 0.224 28.086 27.740 0.203 0.000 2.047 23 C HN 0.959 nan 8.230 nan 0.000 0.465 24 K N 3.931 124.391 120.400 0.101 0.000 2.378 24 K HA 0.620 4.939 4.320 -0.000 0.000 0.252 24 K C -0.424 176.212 176.600 0.061 0.000 0.931 24 K CA -0.133 56.183 56.287 0.048 0.000 0.794 24 K CB 2.319 34.830 32.500 0.019 0.000 1.181 24 K HN 0.846 nan 8.250 nan 0.000 0.425 25 S N 0.120 115.854 115.700 0.055 0.000 2.608 25 S HA 0.147 4.617 4.470 -0.000 0.000 0.291 25 S C 1.179 175.798 174.600 0.031 0.000 1.146 25 S CA -0.643 57.594 58.200 0.061 0.000 1.043 25 S CB 1.800 65.059 63.200 0.097 0.000 1.037 25 S HN 0.655 nan 8.310 nan 0.000 0.520 26 S N 1.747 117.468 115.700 0.035 0.000 2.354 26 S HA -0.155 4.315 4.470 -0.000 0.000 0.219 26 S C 0.699 175.306 174.600 0.012 0.000 1.035 26 S CA 1.025 59.240 58.200 0.025 0.000 1.037 26 S CB -0.625 62.595 63.200 0.033 0.000 0.956 26 S HN 0.824 nan 8.310 nan 0.000 0.428 27 Q N 0.947 120.757 119.800 0.016 0.000 2.212 27 Q HA 0.411 4.751 4.340 -0.000 0.000 0.238 27 Q C -0.378 175.596 176.000 -0.043 0.000 0.955 27 Q CA -0.447 55.354 55.803 -0.003 0.000 0.906 27 Q CB 1.351 30.105 28.738 0.028 0.000 1.215 27 Q HN 0.463 nan 8.270 nan 0.000 0.478 28 S N 0.937 116.581 115.700 -0.093 0.000 2.525 28 S HA 0.058 4.528 4.470 -0.000 0.000 0.285 28 S C 0.632 175.022 174.600 -0.350 0.000 1.283 28 S CA -0.297 57.800 58.200 -0.170 0.000 1.072 28 S CB 0.033 63.129 63.200 -0.174 0.000 0.867 28 S HN 0.525 nan 8.310 nan 0.000 0.492 29 L N 5.019 126.080 121.223 -0.270 0.000 2.645 29 L HA 0.332 4.671 4.340 -0.000 0.000 0.234 29 L C 0.470 176.945 176.870 -0.658 0.000 1.165 29 L CA -0.016 54.575 54.840 -0.414 0.000 0.944 29 L CB -0.461 41.614 42.059 0.027 0.000 1.149 29 L HN 0.594 nan 8.230 nan 0.000 0.446 30 L N -0.454 120.381 121.223 -0.647 0.000 2.325 30 L HA 0.463 4.802 4.340 -0.000 0.000 0.278 30 L C -0.086 176.511 176.870 -0.456 0.000 1.023 30 L CA -0.446 54.128 54.840 -0.443 0.000 0.811 30 L CB 1.475 43.414 42.059 -0.201 0.000 1.249 30 L HN -0.081 nan 8.230 nan 0.000 0.431 31 N N 1.749 120.255 118.700 -0.323 0.000 2.437 31 N HA 0.087 4.826 4.740 -0.000 0.000 0.243 31 N C 0.788 176.235 175.510 -0.104 0.000 1.041 31 N CA 0.382 53.335 53.050 -0.161 0.000 0.940 31 N CB 1.406 39.769 38.487 -0.206 0.000 1.133 31 N HN 0.819 nan 8.380 nan 0.000 0.506 32 S N 4.159 119.818 115.700 -0.067 0.000 2.419 32 S HA -0.076 4.394 4.470 -0.000 0.000 0.233 32 S C 1.612 176.188 174.600 -0.040 0.000 1.016 32 S CA 0.612 58.780 58.200 -0.053 0.000 0.974 32 S CB 0.002 63.179 63.200 -0.039 0.000 0.786 32 S HN 0.564 nan 8.310 nan 0.000 0.492 33 R N 2.233 122.713 120.500 -0.032 0.000 2.062 33 R HA 0.022 4.361 4.340 -0.000 0.000 0.229 33 R C 1.335 177.618 176.300 -0.029 0.000 1.128 33 R CA 1.563 57.649 56.100 -0.024 0.000 0.960 33 R CB -0.449 29.842 30.300 -0.015 0.000 0.855 33 R HN 0.754 nan 8.270 nan 0.000 0.432 34 N N -0.601 118.075 118.700 -0.039 0.000 2.200 34 N HA 0.026 4.766 4.740 -0.000 0.000 0.224 34 N C 0.437 175.915 175.510 -0.054 0.000 1.179 34 N CA -0.050 52.973 53.050 -0.045 0.000 0.877 34 N CB 0.726 39.181 38.487 -0.053 0.000 1.072 34 N HN -0.027 nan 8.380 nan 0.000 0.519 35 R N 0.027 120.494 120.500 -0.055 0.000 3.769 35 R HA -0.205 4.135 4.340 -0.000 0.000 0.443 35 R C -0.676 175.597 176.300 -0.045 0.000 0.647 35 R CA 1.932 58.005 56.100 -0.045 0.000 1.563 35 R CB -1.762 28.523 30.300 -0.025 0.000 2.174 35 R HN 0.642 nan 8.270 nan 0.000 0.403 36 K N 1.587 121.946 120.400 -0.068 0.000 2.258 36 K HA 0.295 4.614 4.320 -0.000 0.000 0.284 36 K C -0.878 175.700 176.600 -0.037 0.000 1.051 36 K CA -0.280 55.984 56.287 -0.038 0.000 0.923 36 K CB 0.920 33.356 32.500 -0.106 0.000 1.046 36 K HN 0.148 nan 8.250 nan 0.000 0.474 37 N N 2.460 121.191 118.700 0.052 0.000 2.520 37 N HA 0.038 4.778 4.740 -0.000 0.000 0.273 37 N C -1.048 174.572 175.510 0.183 0.000 1.155 37 N CA -0.289 52.790 53.050 0.049 0.000 0.967 37 N CB 0.483 39.090 38.487 0.200 0.000 1.092 37 N HN 0.507 nan 8.380 nan 0.000 0.457 38 Y N 2.453 122.758 120.300 0.008 0.000 2.817 38 Y HA 0.265 4.815 4.550 -0.000 0.000 0.339 38 Y C -0.227 175.653 175.900 -0.033 0.000 1.281 38 Y CA -0.644 57.505 58.100 0.082 0.000 1.564 38 Y CB 0.365 38.922 38.460 0.163 0.000 1.628 38 Y HN 0.215 nan 8.280 nan 0.000 0.489 39 L N 2.318 123.546 121.223 0.007 0.000 2.482 39 L HA 0.695 5.035 4.340 -0.000 0.000 0.269 39 L C -1.201 175.551 176.870 -0.197 0.000 0.967 39 L CA -0.252 54.439 54.840 -0.249 0.000 0.851 39 L CB 1.459 43.068 42.059 -0.750 0.000 1.242 39 L HN 0.381 nan 8.230 nan 0.000 0.404 40 A N 4.344 127.066 122.820 -0.164 0.000 2.306 40 A HA 0.747 5.067 4.320 -0.000 0.000 0.330 40 A C -1.617 175.809 177.584 -0.263 0.000 1.146 40 A CA -0.473 51.475 52.037 -0.149 0.000 0.827 40 A CB 0.685 19.575 19.000 -0.184 0.000 1.178 40 A HN 0.741 nan 8.150 nan 0.000 0.490 41 W N -0.244 120.985 121.300 -0.117 0.000 2.578 41 W HA 0.658 5.317 4.660 -0.000 0.000 0.346 41 W C -0.809 175.605 176.519 -0.175 0.000 1.075 41 W CA 0.188 57.546 57.345 0.021 0.000 1.233 41 W CB 1.139 30.682 29.460 0.137 0.000 1.358 41 W HN 0.622 nan 8.180 nan 0.000 0.574 42 Y N 0.306 120.927 120.300 0.534 0.000 2.602 42 Y HA 0.433 4.982 4.550 -0.000 0.000 0.342 42 Y C -0.298 175.808 175.900 0.342 0.000 1.029 42 Y CA -1.447 56.883 58.100 0.383 0.000 1.080 42 Y CB 2.076 40.726 38.460 0.317 0.000 1.284 42 Y HN 0.289 nan 8.280 nan 0.000 0.485 43 Q N 1.931 121.917 119.800 0.310 0.000 2.304 43 Q HA 0.321 4.661 4.340 -0.000 0.000 0.270 43 Q C -1.725 174.285 176.000 0.016 0.000 1.035 43 Q CA -0.810 54.960 55.803 -0.055 0.000 0.781 43 Q CB 2.014 30.685 28.738 -0.111 0.000 1.261 43 Q HN 0.777 nan 8.270 nan 0.000 0.444 44 Q N 4.029 123.824 119.800 -0.009 0.000 2.381 44 Q HA 0.336 4.676 4.340 -0.000 0.000 0.263 44 Q C -1.239 174.755 176.000 -0.010 0.000 1.030 44 Q CA -0.398 55.432 55.803 0.044 0.000 0.772 44 Q CB 1.230 30.059 28.738 0.152 0.000 1.232 44 Q HN 0.517 nan 8.270 nan 0.000 0.476 45 K N 3.335 123.724 120.400 -0.018 0.000 2.107 45 K HA 0.352 4.672 4.320 -0.000 0.000 0.251 45 K C -2.419 174.186 176.600 0.007 0.000 1.012 45 K CA -1.814 54.467 56.287 -0.010 0.000 0.920 45 K CB 0.550 33.045 32.500 -0.008 0.000 1.033 45 K HN 0.398 nan 8.250 nan 0.000 0.478 46 P HA -0.009 nan 4.420 nan 0.000 0.261 46 P C 0.138 177.445 177.300 0.011 0.000 1.203 46 P CA 0.666 63.779 63.100 0.021 0.000 0.767 46 P CB 0.362 32.076 31.700 0.024 0.000 0.785 47 G N 2.202 111.008 108.800 0.010 0.000 2.179 47 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.257 47 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.257 47 G C -0.047 174.848 174.900 -0.009 0.000 1.010 47 G CA -0.216 44.884 45.100 0.000 0.000 0.736 47 G HN 0.590 nan 8.290 nan 0.000 0.513 48 Q N 0.388 120.183 119.800 -0.010 0.000 2.331 48 Q HA 0.500 4.840 4.340 -0.000 0.000 0.267 48 Q C 0.213 176.198 176.000 -0.024 0.000 1.006 48 Q CA -0.402 55.391 55.803 -0.015 0.000 0.818 48 Q CB 1.638 30.370 28.738 -0.010 0.000 1.276 48 Q HN 0.373 nan 8.270 nan 0.000 0.450 49 S N 3.547 119.225 115.700 -0.038 0.000 2.569 49 S HA 0.132 4.602 4.470 -0.000 0.000 0.274 49 S C -1.950 172.621 174.600 -0.048 0.000 1.353 49 S CA -0.856 57.307 58.200 -0.062 0.000 1.023 49 S CB -0.271 62.890 63.200 -0.066 0.000 0.876 49 S HN 0.475 nan 8.310 nan 0.000 0.540 50 P HA 0.270 nan 4.420 nan 0.000 0.274 50 P C -0.694 176.646 177.300 0.067 0.000 1.260 50 P CA -0.393 62.697 63.100 -0.017 0.000 0.793 50 P CB 0.517 32.138 31.700 -0.133 0.000 1.048 51 K N 0.517 121.034 120.400 0.194 0.000 2.498 51 K HA 0.403 4.723 4.320 -0.000 0.000 0.254 51 K C -2.798 173.983 176.600 0.302 0.000 0.933 51 K CA -2.277 54.125 56.287 0.191 0.000 0.806 51 K CB 2.306 34.857 32.500 0.085 0.000 1.301 51 K HN 0.263 nan 8.250 nan 0.000 0.432 52 P HA 0.142 nan 4.420 nan 0.000 0.275 52 P C -0.291 177.008 177.300 -0.002 0.000 1.227 52 P CA -0.194 62.932 63.100 0.044 0.000 0.781 52 P CB 1.197 32.910 31.700 0.020 0.000 0.906 53 L N 1.931 123.138 121.223 -0.025 0.000 2.666 53 L HA 0.309 4.649 4.340 -0.000 0.000 0.184 53 L C 0.575 177.505 176.870 0.099 0.000 1.092 53 L CA 0.182 55.064 54.840 0.070 0.000 0.857 53 L CB 0.107 42.283 42.059 0.196 0.000 1.281 53 L HN 0.212 nan 8.230 nan 0.000 0.489 54 I N -0.429 120.240 120.570 0.164 0.000 2.603 54 I HA 0.317 4.487 4.170 -0.000 0.000 0.300 54 I C -0.524 175.673 176.117 0.134 0.000 1.017 54 I CA -0.848 60.530 61.300 0.129 0.000 1.098 54 I CB 1.408 39.544 38.000 0.227 0.000 1.279 54 I HN 0.053 nan 8.210 nan 0.000 0.437 55 Y N 0.860 121.114 120.300 -0.076 0.000 2.805 55 Y HA 0.539 5.088 4.550 -0.000 0.000 0.321 55 Y C -0.512 175.393 175.900 0.008 0.000 1.203 55 Y CA -1.893 56.129 58.100 -0.130 0.000 1.165 55 Y CB -0.044 38.219 38.460 -0.328 0.000 1.371 55 Y HN 0.491 nan 8.280 nan 0.000 0.564 56 W N 1.109 122.461 121.300 0.087 0.000 7.811 56 W HA -0.228 4.432 4.660 -0.000 0.000 0.410 56 W C 1.219 177.709 176.519 -0.048 0.000 1.536 56 W CA 2.302 59.668 57.345 0.034 0.000 1.247 56 W CB -2.286 27.217 29.460 0.071 0.000 2.714 56 W HN 1.336 nan 8.180 nan 0.000 1.726 57 A N -2.766 120.101 122.820 0.078 0.000 3.292 57 A HA -0.436 3.883 4.320 -0.000 0.000 0.241 57 A C 1.824 179.492 177.584 0.140 0.000 0.569 57 A CA 3.457 55.510 52.037 0.027 0.000 1.149 57 A CB -1.815 17.182 19.000 -0.005 0.000 1.321 57 A HN 0.757 nan 8.150 nan 0.000 0.679 58 S N -2.378 113.373 115.700 0.085 0.000 3.039 58 S HA 0.269 4.739 4.470 -0.000 0.000 0.251 58 S C 0.931 175.501 174.600 -0.051 0.000 1.064 58 S CA 1.524 59.757 58.200 0.056 0.000 0.822 58 S CB 0.135 63.385 63.200 0.083 0.000 0.802 58 S HN 1.613 nan 8.310 nan 0.000 0.519 59 T N 3.621 118.090 114.554 -0.141 0.000 2.822 59 T HA 0.081 4.431 4.350 -0.000 0.000 0.288 59 T C 0.084 174.435 174.700 -0.583 0.000 0.991 59 T CA 0.135 62.021 62.100 -0.356 0.000 1.176 59 T CB -0.276 68.304 68.868 -0.479 0.000 0.951 59 T HN 0.301 nan 8.240 nan 0.000 0.526 60 R N 3.723 124.051 120.500 -0.287 0.000 2.615 60 R HA 0.197 4.537 4.340 -0.000 0.000 0.270 60 R C 0.802 177.083 176.300 -0.031 0.000 1.081 60 R CA -0.683 55.336 56.100 -0.136 0.000 1.154 60 R CB 0.573 30.843 30.300 -0.050 0.000 1.063 60 R HN 0.736 nan 8.270 nan 0.000 0.519 61 E N 0.348 120.592 120.200 0.073 0.000 3.196 61 E HA -0.008 4.342 4.350 -0.000 0.000 0.268 61 E C -0.641 175.988 176.600 0.049 0.000 1.430 61 E CA 0.064 56.551 56.400 0.144 0.000 1.176 61 E CB 0.579 30.330 29.700 0.084 0.000 1.228 61 E HN 0.443 nan 8.360 nan 0.000 0.730 62 S N -0.360 115.350 115.700 0.016 0.000 2.423 62 S HA 0.293 4.763 4.470 -0.000 0.000 0.302 62 S C 0.525 175.111 174.600 -0.023 0.000 1.143 62 S CA 0.685 58.881 58.200 -0.007 0.000 1.080 62 S CB -0.934 62.253 63.200 -0.022 0.000 1.081 62 S HN 0.643 nan 8.310 nan 0.000 0.522 63 G N 3.627 112.413 108.800 -0.023 0.000 2.249 63 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.273 63 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.273 63 G C 0.178 175.038 174.900 -0.066 0.000 1.036 63 G CA 0.170 45.249 45.100 -0.036 0.000 0.824 63 G HN 0.791 nan 8.290 nan 0.000 0.504 64 V N 1.254 121.117 119.914 -0.085 0.000 2.673 64 V HA 0.198 4.318 4.120 -0.000 0.000 0.303 64 V C -1.000 175.005 176.094 -0.148 0.000 1.046 64 V CA -0.733 61.465 62.300 -0.169 0.000 1.126 64 V CB 0.911 32.627 31.823 -0.179 0.000 0.934 64 V HN 0.242 nan 8.190 nan 0.000 0.487 65 P HA -0.064 nan 4.420 nan 0.000 0.257 65 P C 0.109 177.414 177.300 0.008 0.000 1.153 65 P CA 0.351 63.404 63.100 -0.078 0.000 0.762 65 P CB 0.212 31.872 31.700 -0.067 0.000 0.743 66 D N 2.579 122.993 120.400 0.023 0.000 2.417 66 D HA -0.129 4.511 4.640 -0.000 0.000 0.240 66 D C 1.477 177.822 176.300 0.075 0.000 1.062 66 D CA 0.784 54.808 54.000 0.039 0.000 0.959 66 D CB -0.148 40.664 40.800 0.021 0.000 0.877 66 D HN 0.485 nan 8.370 nan 0.000 0.528 67 R N -1.261 119.324 120.500 0.141 0.000 2.397 67 R HA 0.176 4.516 4.340 -0.000 0.000 0.241 67 R C -0.139 176.281 176.300 0.200 0.000 0.914 67 R CA -0.179 56.013 56.100 0.154 0.000 1.071 67 R CB -0.192 30.197 30.300 0.148 0.000 1.116 67 R HN -0.161 nan 8.270 nan 0.000 0.524 68 F N 1.962 121.883 119.950 -0.048 0.000 2.415 68 F HA 0.426 4.953 4.527 -0.000 0.000 0.348 68 F C -0.112 175.634 175.800 -0.090 0.000 1.119 68 F CA -0.735 57.219 58.000 -0.077 0.000 1.069 68 F CB 2.055 41.026 39.000 -0.049 0.000 1.124 68 F HN 0.043 nan 8.300 nan 0.000 0.472 69 T N 0.656 115.183 114.554 -0.045 0.000 2.963 69 T HA 0.588 4.937 4.350 -0.000 0.000 0.328 69 T C -0.016 174.622 174.700 -0.104 0.000 1.048 69 T CA -0.919 61.152 62.100 -0.049 0.000 1.033 69 T CB 0.795 69.638 68.868 -0.040 0.000 1.010 69 T HN 0.786 nan 8.240 nan 0.000 0.469 70 G N 2.114 110.879 108.800 -0.058 0.000 2.432 70 G HA2 0.565 4.525 3.960 -0.000 0.000 0.257 70 G HA3 0.565 4.525 3.960 -0.000 0.000 0.257 70 G C -0.221 174.748 174.900 0.115 0.000 1.238 70 G CA -0.433 44.672 45.100 0.008 0.000 0.838 70 G HN 1.099 nan 8.290 nan 0.000 0.547 71 S N -0.277 115.544 115.700 0.202 0.000 2.752 71 S HA 0.916 5.386 4.470 -0.000 0.000 0.284 71 S C -0.011 174.788 174.600 0.331 0.000 1.189 71 S CA -0.208 58.116 58.200 0.207 0.000 0.835 71 S CB 1.346 64.606 63.200 0.100 0.000 1.192 71 S HN 2.470 nan 8.310 nan 0.000 0.506 72 G N -0.066 108.860 108.800 0.210 0.000 2.692 72 G HA2 0.282 4.242 3.960 -0.000 0.000 0.686 72 G HA3 0.282 4.242 3.960 -0.000 0.000 0.686 72 G C -0.414 174.559 174.900 0.122 0.000 1.243 72 G CA -0.147 45.013 45.100 0.100 0.000 0.782 72 G HN 1.399 nan 8.290 nan 0.000 0.625 73 S N -0.299 115.342 115.700 -0.099 0.000 2.798 73 S HA 0.922 5.392 4.470 -0.000 0.000 0.312 73 S C 1.797 176.199 174.600 -0.331 0.000 1.122 73 S CA 1.183 59.348 58.200 -0.058 0.000 0.949 73 S CB 1.094 64.285 63.200 -0.015 0.000 1.235 73 S HN 2.846 nan 8.310 nan 0.000 0.552 74 G N 1.096 109.808 108.800 -0.148 0.000 4.230 74 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.340 74 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.340 74 G C 0.992 175.752 174.900 -0.234 0.000 1.315 74 G CA 1.600 46.593 45.100 -0.178 0.000 1.033 74 G HN 1.297 nan 8.290 nan 0.000 0.741 75 T N 0.762 115.093 114.554 -0.370 0.000 2.993 75 T HA 0.232 4.581 4.350 -0.000 0.000 0.260 75 T C 0.114 174.560 174.700 -0.423 0.000 0.939 75 T CA 1.155 63.078 62.100 -0.294 0.000 0.886 75 T CB -0.093 68.687 68.868 -0.148 0.000 1.209 75 T HN 0.864 nan 8.240 nan 0.000 0.518 76 D N 0.451 120.492 120.400 -0.597 0.000 2.163 76 D HA 0.403 5.043 4.640 -0.000 0.000 0.248 76 D C -1.072 174.752 176.300 -0.792 0.000 1.035 76 D CA -0.218 53.504 54.000 -0.463 0.000 0.872 76 D CB 1.202 41.862 40.800 -0.232 0.000 1.183 76 D HN 0.232 nan 8.370 nan 0.000 0.445 77 F N 0.008 120.036 119.950 0.130 0.000 2.619 77 F HA 0.336 4.862 4.527 -0.000 0.000 0.308 77 F C -0.183 175.846 175.800 0.382 0.000 1.097 77 F CA -0.769 57.374 58.000 0.238 0.000 0.953 77 F CB 2.835 41.976 39.000 0.235 0.000 1.287 77 F HN 0.139 nan 8.300 nan 0.000 0.446 78 T N 3.452 118.326 114.554 0.532 0.000 2.949 78 T HA 0.366 4.716 4.350 -0.000 0.000 0.300 78 T C -1.220 173.443 174.700 -0.061 0.000 0.988 78 T CA -0.416 61.825 62.100 0.235 0.000 0.993 78 T CB 1.260 70.183 68.868 0.091 0.000 0.984 78 T HN 0.349 nan 8.240 nan 0.000 0.442 79 L N 3.972 124.875 121.223 -0.534 0.000 2.319 79 L HA 0.526 4.866 4.340 -0.000 0.000 0.280 79 L C 0.033 176.609 176.870 -0.490 0.000 1.099 79 L CA 0.639 54.967 54.840 -0.854 0.000 0.828 79 L CB 0.627 41.794 42.059 -1.486 0.000 1.150 79 L HN 0.608 nan 8.230 nan 0.000 0.442 80 T N 6.374 120.690 114.554 -0.397 0.000 2.824 80 T HA 0.596 4.946 4.350 -0.000 0.000 0.282 80 T C -0.325 174.137 174.700 -0.397 0.000 0.993 80 T CA -0.236 61.675 62.100 -0.315 0.000 0.967 80 T CB 0.998 69.752 68.868 -0.190 0.000 0.960 80 T HN 0.363 nan 8.240 nan 0.000 0.441 81 I N 3.238 123.558 120.570 -0.418 0.000 2.410 81 I HA 0.296 4.466 4.170 -0.000 0.000 0.286 81 I C 0.278 176.225 176.117 -0.283 0.000 1.009 81 I CA -0.765 60.242 61.300 -0.487 0.000 1.111 81 I CB 1.728 39.320 38.000 -0.680 0.000 1.262 81 I HN 0.643 nan 8.210 nan 0.000 0.443 82 S N 3.787 119.368 115.700 -0.197 0.000 2.430 82 S HA 0.417 4.887 4.470 -0.000 0.000 0.289 82 S C 0.094 174.645 174.600 -0.083 0.000 1.143 82 S CA -0.430 57.702 58.200 -0.115 0.000 1.067 82 S CB 1.041 64.196 63.200 -0.075 0.000 0.964 82 S HN 0.675 nan 8.310 nan 0.000 0.485 83 S N 1.143 116.799 115.700 -0.075 0.000 3.590 83 S HA -0.107 4.363 4.470 -0.000 0.000 0.527 83 S C 0.093 174.667 174.600 -0.043 0.000 0.745 83 S CA 0.062 58.234 58.200 -0.048 0.000 1.392 83 S CB -1.893 61.293 63.200 -0.025 0.000 0.906 83 S HN 1.012 nan 8.310 nan 0.000 0.760 84 V N 3.101 122.979 119.914 -0.060 0.000 2.485 84 V HA 0.100 4.220 4.120 -0.000 0.000 0.287 84 V C 0.874 176.966 176.094 -0.004 0.000 1.022 84 V CA 0.103 62.374 62.300 -0.048 0.000 1.067 84 V CB 0.845 32.629 31.823 -0.065 0.000 0.967 84 V HN 0.653 nan 8.190 nan 0.000 0.479 85 Q N 3.084 122.906 119.800 0.037 0.000 2.327 85 Q HA 0.464 4.804 4.340 -0.000 0.000 0.254 85 Q C 1.185 177.204 176.000 0.032 0.000 0.952 85 Q CA 0.514 56.341 55.803 0.041 0.000 0.884 85 Q CB 1.260 30.040 28.738 0.070 0.000 1.224 85 Q HN 0.836 nan 8.270 nan 0.000 0.422 86 A N 3.186 126.010 122.820 0.008 0.000 2.076 86 A HA -0.244 4.076 4.320 -0.000 0.000 0.220 86 A C 1.431 179.021 177.584 0.009 0.000 1.160 86 A CA 1.815 53.848 52.037 -0.007 0.000 0.653 86 A CB -0.361 18.621 19.000 -0.030 0.000 0.801 86 A HN 0.884 nan 8.150 nan 0.000 0.455 87 E N 0.033 120.250 120.200 0.029 0.000 2.110 87 E HA -0.174 4.176 4.350 -0.000 0.000 0.193 87 E C 0.792 177.440 176.600 0.081 0.000 0.988 87 E CA 1.061 57.486 56.400 0.043 0.000 0.804 87 E CB -0.232 29.496 29.700 0.047 0.000 0.745 87 E HN 0.512 nan 8.360 nan 0.000 0.458 88 D N 0.808 121.284 120.400 0.126 0.000 2.392 88 D HA -0.053 4.587 4.640 -0.000 0.000 0.228 88 D C 0.485 176.920 176.300 0.226 0.000 1.003 88 D CA 0.257 54.393 54.000 0.226 0.000 0.917 88 D CB -0.302 40.649 40.800 0.252 0.000 0.890 88 D HN 0.126 nan 8.370 nan 0.000 0.532 89 L N 0.493 121.792 121.223 0.127 0.000 2.562 89 L HA 0.262 4.602 4.340 -0.000 0.000 0.271 89 L C -0.038 176.890 176.870 0.097 0.000 1.167 89 L CA 0.188 55.093 54.840 0.109 0.000 0.917 89 L CB -0.004 42.079 42.059 0.039 0.000 1.187 89 L HN -0.010 nan 8.230 nan 0.000 0.482 90 A N 4.182 127.082 122.820 0.133 0.000 2.438 90 A HA 0.587 4.907 4.320 -0.000 0.000 0.301 90 A C -1.473 176.136 177.584 0.042 0.000 1.101 90 A CA -0.025 52.012 52.037 -0.001 0.000 0.621 90 A CB 0.954 19.826 19.000 -0.214 0.000 1.350 90 A HN 0.801 nan 8.150 nan 0.000 0.496 91 V N 0.439 120.320 119.914 -0.056 0.000 2.417 91 V HA 0.751 4.871 4.120 -0.000 0.000 0.291 91 V C -1.756 174.240 176.094 -0.164 0.000 1.024 91 V CA -0.541 61.744 62.300 -0.025 0.000 0.861 91 V CB 0.865 32.659 31.823 -0.048 0.000 0.985 91 V HN 0.745 nan 8.190 nan 0.000 0.436 92 Y N 6.138 126.400 120.300 -0.062 0.000 2.323 92 Y HA 0.677 5.227 4.550 -0.000 0.000 0.331 92 Y C -0.454 175.482 175.900 0.060 0.000 1.092 92 Y CA -0.406 57.776 58.100 0.137 0.000 1.150 92 Y CB 1.573 40.150 38.460 0.196 0.000 1.200 92 Y HN 0.647 nan 8.280 nan 0.000 0.472 93 Y N 1.254 121.885 120.300 0.552 0.000 2.462 93 Y HA 0.551 5.101 4.550 -0.000 0.000 0.346 93 Y C -0.111 176.083 175.900 0.489 0.000 0.976 93 Y CA -1.329 57.057 58.100 0.477 0.000 1.044 93 Y CB 1.544 40.242 38.460 0.396 0.000 1.230 93 Y HN 0.750 nan 8.280 nan 0.000 0.455 94 C N 2.675 122.153 119.300 0.298 0.000 2.397 94 C HA 0.876 5.336 4.460 -0.000 0.000 0.343 94 C C -0.384 174.593 174.990 -0.022 0.000 1.188 94 C CA -0.997 57.882 59.018 -0.231 0.000 1.992 94 C CB 1.161 28.270 27.740 -1.051 0.000 2.358 94 C HN 0.976 nan 8.230 nan 0.000 0.518 95 M N 3.621 123.135 119.600 -0.143 0.000 2.183 95 M HA 0.251 4.731 4.480 -0.000 0.000 0.277 95 M C -0.737 175.455 176.300 -0.181 0.000 0.995 95 M CA -0.033 55.119 55.300 -0.246 0.000 0.969 95 M CB 1.681 34.111 32.600 -0.284 0.000 1.659 95 M HN 1.036 nan 8.290 nan 0.000 0.462 96 Q N 2.995 122.701 119.800 -0.156 0.000 2.313 96 Q HA 0.243 4.583 4.340 -0.000 0.000 0.266 96 Q C -0.872 175.094 176.000 -0.058 0.000 0.989 96 Q CA 0.598 56.364 55.803 -0.061 0.000 0.890 96 Q CB 0.979 29.712 28.738 -0.008 0.000 1.200 96 Q HN 0.831 nan 8.270 nan 0.000 0.396 97 S N 3.842 119.552 115.700 0.016 0.000 2.650 97 S HA 0.056 4.526 4.470 -0.000 0.000 0.240 97 S C 0.773 175.403 174.600 0.049 0.000 1.007 97 S CA -0.432 57.708 58.200 -0.100 0.000 0.984 97 S CB -0.121 63.054 63.200 -0.041 0.000 0.910 97 S HN 0.692 nan 8.310 nan 0.000 0.509 98 Y N 2.779 123.115 120.300 0.059 0.000 2.200 98 Y HA 0.086 4.636 4.550 -0.000 0.000 0.290 98 Y C 0.706 176.605 175.900 -0.000 0.000 1.137 98 Y CA 1.130 59.299 58.100 0.115 0.000 1.163 98 Y CB 0.249 38.716 38.460 0.011 0.000 0.988 98 Y HN 0.330 nan 8.280 nan 0.000 0.518 99 N N 0.646 119.296 118.700 -0.083 0.000 2.558 99 N HA 0.206 4.946 4.740 -0.000 0.000 0.285 99 N C -0.720 174.668 175.510 -0.204 0.000 1.112 99 N CA -0.318 52.630 53.050 -0.169 0.000 0.857 99 N CB 0.442 38.883 38.487 -0.077 0.000 1.376 99 N HN 0.143 nan 8.380 nan 0.000 0.526 100 L N 0.829 121.842 121.223 -0.351 0.000 6.328 100 L HA -0.313 4.027 4.340 -0.000 0.000 0.053 100 L C -0.398 175.984 176.870 -0.814 0.000 2.032 100 L CA 1.714 56.220 54.840 -0.556 0.000 1.701 100 L CB -1.520 40.479 42.059 -0.099 0.000 2.706 100 L HN 0.669 nan 8.230 nan 0.000 1.012 101 F N -0.712 119.230 119.950 -0.013 0.000 2.617 101 F HA 0.560 5.087 4.527 -0.000 0.000 0.325 101 F C 0.001 175.755 175.800 -0.078 0.000 1.179 101 F CA -0.407 57.548 58.000 -0.076 0.000 0.965 101 F CB 2.023 40.993 39.000 -0.050 0.000 1.232 101 F HN 0.203 nan 8.300 nan 0.000 0.461 102 T N 2.691 117.229 114.554 -0.028 0.000 2.912 102 T HA 0.632 4.982 4.350 -0.000 0.000 0.299 102 T C -1.043 173.573 174.700 -0.140 0.000 1.052 102 T CA -0.718 61.392 62.100 0.016 0.000 0.996 102 T CB 1.544 70.447 68.868 0.058 0.000 1.070 102 T HN 0.144 nan 8.240 nan 0.000 0.465 103 F N 0.769 120.776 119.950 0.095 0.000 2.483 103 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 103 F C 1.242 177.122 175.800 0.132 0.000 1.064 103 F CA -0.595 57.470 58.000 0.109 0.000 0.986 103 F CB 1.191 40.230 39.000 0.065 0.000 1.218 103 F HN 0.751 nan 8.300 nan 0.000 0.484 104 G N -0.217 108.805 108.800 0.370 0.000 2.599 104 G HA2 0.316 4.276 3.960 -0.000 0.000 0.264 104 G HA3 0.316 4.276 3.960 -0.000 0.000 0.264 104 G C 0.625 175.733 174.900 0.347 0.000 1.200 104 G CA -0.128 45.143 45.100 0.285 0.000 0.896 104 G HN 0.744 nan 8.290 nan 0.000 0.536 105 S N -0.676 115.161 115.700 0.228 0.000 2.507 105 S HA 0.322 4.792 4.470 -0.000 0.000 0.235 105 S C 1.341 176.032 174.600 0.152 0.000 0.988 105 S CA 0.597 58.917 58.200 0.201 0.000 0.944 105 S CB -0.643 62.633 63.200 0.128 0.000 0.762 105 S HN 2.367 nan 8.310 nan 0.000 0.526 106 G N -0.503 108.323 108.800 0.042 0.000 2.692 106 G HA2 0.032 3.991 3.960 -0.000 0.000 0.686 106 G HA3 0.032 3.991 3.960 -0.000 0.000 0.686 106 G C -0.668 174.170 174.900 -0.104 0.000 1.243 106 G CA -0.520 44.377 45.100 -0.337 0.000 0.782 106 G HN 0.426 nan 8.290 nan 0.000 0.625 107 T N 1.411 115.925 114.554 -0.067 0.000 2.841 107 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 107 T C 0.019 174.758 174.700 0.065 0.000 0.991 107 T CA -0.519 61.603 62.100 0.036 0.000 0.966 107 T CB 1.559 70.481 68.868 0.089 0.000 0.962 107 T HN 0.757 nan 8.240 nan 0.000 0.438 108 K N 3.416 123.849 120.400 0.055 0.000 2.262 108 K HA 0.435 4.755 4.320 -0.000 0.000 0.282 108 K C -0.909 175.754 176.600 0.105 0.000 1.066 108 K CA -0.935 55.403 56.287 0.086 0.000 0.901 108 K CB 0.302 32.838 32.500 0.061 0.000 1.089 108 K HN 0.339 nan 8.250 nan 0.000 0.476 109 L N 5.396 126.717 121.223 0.163 0.000 2.302 109 L HA 0.286 4.626 4.340 -0.000 0.000 0.285 109 L C -0.583 176.354 176.870 0.111 0.000 1.090 109 L CA 0.293 55.208 54.840 0.125 0.000 0.866 109 L CB -0.038 42.130 42.059 0.182 0.000 1.244 109 L HN 0.706 nan 8.230 nan 0.000 0.435 110 E N 5.041 125.297 120.200 0.093 0.000 2.366 110 E HA 0.305 4.655 4.350 -0.000 0.000 0.266 110 E C -0.638 176.017 176.600 0.090 0.000 1.051 110 E CA -0.290 56.176 56.400 0.110 0.000 0.884 110 E CB 1.573 31.359 29.700 0.143 0.000 1.006 110 E HN 0.502 nan 8.360 nan 0.000 0.417 111 I N 2.491 123.112 120.570 0.086 0.000 2.362 111 I HA 0.215 4.385 4.170 -0.000 0.000 0.289 111 I C 0.471 176.634 176.117 0.077 0.000 0.994 111 I CA -0.684 60.644 61.300 0.046 0.000 1.158 111 I CB 1.245 39.238 38.000 -0.011 0.000 1.315 111 I HN 0.303 nan 8.210 nan 0.000 0.451 112 K N 5.338 125.778 120.400 0.066 0.000 2.132 112 K HA 0.511 4.831 4.320 -0.000 0.000 0.240 112 K C -0.052 176.454 176.600 -0.156 0.000 1.036 112 K CA -0.312 56.029 56.287 0.089 0.000 0.888 112 K CB 0.843 33.396 32.500 0.088 0.000 1.071 112 K HN 0.528 nan 8.250 nan 0.000 0.502 113 R N -0.826 119.522 120.500 -0.254 0.000 3.176 113 R HA 0.157 4.497 4.340 -0.000 0.000 0.284 113 R C -1.915 174.227 176.300 -0.264 0.000 0.985 113 R CA -0.531 55.301 56.100 -0.447 0.000 0.853 113 R CB 0.511 30.251 30.300 -0.933 0.000 1.309 113 R HN 0.734 nan 8.270 nan 0.000 0.528 114 A N 2.089 124.821 122.820 -0.147 0.000 2.520 114 A HA 0.180 4.500 4.320 -0.000 0.000 0.245 114 A C -0.482 177.181 177.584 0.131 0.000 1.072 114 A CA 0.174 52.217 52.037 0.009 0.000 0.761 114 A CB 0.002 19.005 19.000 0.006 0.000 1.004 114 A HN 0.538 nan 8.150 nan 0.000 0.499 115 D N 0.987 121.538 120.400 0.252 0.000 2.533 115 D HA 0.372 5.012 4.640 -0.000 0.000 0.236 115 D C 0.266 176.741 176.300 0.292 0.000 1.137 115 D CA 1.724 55.939 54.000 0.358 0.000 0.867 115 D CB 0.607 41.538 40.800 0.218 0.000 1.170 115 D HN 0.755 nan 8.370 nan 0.000 0.474 116 A N 1.641 124.694 122.820 0.387 0.000 2.386 116 A HA 0.749 5.069 4.320 -0.000 0.000 0.311 116 A C -0.609 177.176 177.584 0.334 0.000 1.068 116 A CA -0.686 51.527 52.037 0.294 0.000 0.743 116 A CB 1.632 20.778 19.000 0.244 0.000 1.258 116 A HN 0.537 nan 8.150 nan 0.000 0.429 117 A N 3.493 126.454 122.820 0.235 0.000 2.309 117 A HA 0.779 5.099 4.320 -0.000 0.000 0.298 117 A C -2.256 175.423 177.584 0.158 0.000 1.165 117 A CA -1.527 50.625 52.037 0.192 0.000 0.821 117 A CB -0.171 18.908 19.000 0.132 0.000 1.102 117 A HN 0.634 nan 8.150 nan 0.000 0.500 118 P HA 0.188 nan 4.420 nan 0.000 0.272 118 P C -0.368 176.966 177.300 0.056 0.000 1.240 118 P CA 0.052 63.202 63.100 0.083 0.000 0.791 118 P CB 0.487 32.080 31.700 -0.178 0.000 0.978 119 T N 1.177 115.779 114.554 0.081 0.000 2.929 119 T HA 0.311 4.661 4.350 -0.000 0.000 0.331 119 T C 0.095 174.816 174.700 0.035 0.000 1.120 119 T CA -0.374 61.758 62.100 0.053 0.000 0.973 119 T CB -0.129 68.781 68.868 0.069 0.000 1.036 119 T HN 0.071 nan 8.240 nan 0.000 0.502 120 V N 3.145 123.050 119.914 -0.015 0.000 2.686 120 V HA 0.680 4.800 4.120 -0.000 0.000 0.295 120 V C 0.351 176.404 176.094 -0.068 0.000 1.057 120 V CA -0.805 61.463 62.300 -0.054 0.000 1.012 120 V CB 1.284 33.042 31.823 -0.107 0.000 1.006 120 V HN 0.961 nan 8.190 nan 0.000 0.477 121 S N 3.521 119.150 115.700 -0.117 0.000 2.612 121 S HA 0.357 4.827 4.470 -0.000 0.000 0.167 121 S C -0.781 173.481 174.600 -0.564 0.000 0.961 121 S CA -0.476 57.564 58.200 -0.266 0.000 1.085 121 S CB 0.033 63.150 63.200 -0.138 0.000 1.477 121 S HN 0.689 nan 8.310 nan 0.000 0.413 122 I N 2.412 122.710 120.570 -0.452 0.000 2.882 122 I HA 0.565 4.735 4.170 -0.000 0.000 0.286 122 I C -1.161 174.524 176.117 -0.721 0.000 1.139 122 I CA -0.299 60.783 61.300 -0.362 0.000 1.379 122 I CB 0.540 38.542 38.000 0.003 0.000 1.410 122 I HN 0.589 nan 8.210 nan 0.000 0.594 123 F N 5.290 125.234 119.950 -0.010 0.000 2.591 123 F HA 0.478 5.005 4.527 -0.000 0.000 0.309 123 F C -2.187 173.532 175.800 -0.134 0.000 1.098 123 F CA -1.836 56.086 58.000 -0.128 0.000 0.937 123 F CB 1.643 40.537 39.000 -0.176 0.000 1.250 123 F HN 0.302 nan 8.300 nan 0.000 0.447 124 P HA 0.215 nan 4.420 nan 0.000 0.274 124 P C -2.732 174.469 177.300 -0.164 0.000 1.256 124 P CA -1.480 61.415 63.100 -0.341 0.000 0.795 124 P CB 0.068 31.380 31.700 -0.648 0.000 1.038 125 P HA 0.022 nan 4.420 nan 0.000 0.268 125 P C 0.228 177.414 177.300 -0.190 0.000 1.205 125 P CA 0.267 63.206 63.100 -0.269 0.000 0.771 125 P CB 0.067 31.468 31.700 -0.499 0.000 0.858 126 S N 1.523 117.129 115.700 -0.156 0.000 2.560 126 S HA 0.016 4.485 4.470 -0.000 0.000 0.284 126 S C 1.467 176.009 174.600 -0.097 0.000 1.327 126 S CA -0.009 58.121 58.200 -0.115 0.000 1.055 126 S CB 0.178 63.316 63.200 -0.104 0.000 0.868 126 S HN 0.349 nan 8.310 nan 0.000 0.506 127 S N 2.462 118.122 115.700 -0.067 0.000 2.406 127 S HA -0.267 4.203 4.470 -0.000 0.000 0.242 127 S C 1.745 176.316 174.600 -0.049 0.000 1.079 127 S CA 2.365 60.537 58.200 -0.046 0.000 1.133 127 S CB -0.798 62.381 63.200 -0.035 0.000 1.005 127 S HN 0.916 nan 8.310 nan 0.000 0.443 128 E N 0.391 120.559 120.200 -0.054 0.000 2.153 128 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 128 E C 2.134 178.701 176.600 -0.056 0.000 0.988 128 E CA 1.037 57.407 56.400 -0.050 0.000 0.811 128 E CB -0.100 29.570 29.700 -0.050 0.000 0.746 128 E HN 0.583 nan 8.360 nan 0.000 0.466 129 Q N -0.108 119.647 119.800 -0.075 0.000 2.250 129 Q HA 0.019 4.359 4.340 -0.000 0.000 0.200 129 Q C 1.838 177.788 176.000 -0.083 0.000 0.941 129 Q CA 0.380 56.132 55.803 -0.085 0.000 0.872 129 Q CB 0.215 28.884 28.738 -0.116 0.000 0.965 129 Q HN 0.302 nan 8.270 nan 0.000 0.480 130 L N 0.429 121.602 121.223 -0.083 0.000 2.376 130 L HA -0.025 4.314 4.340 -0.000 0.000 0.219 130 L C 0.856 177.707 176.870 -0.031 0.000 1.133 130 L CA 0.800 55.604 54.840 -0.060 0.000 0.816 130 L CB -0.072 41.962 42.059 -0.041 0.000 0.933 130 L HN 0.126 nan 8.230 nan 0.000 0.449 131 T N -0.687 113.847 114.554 -0.032 0.000 3.341 131 T HA 0.164 4.514 4.350 -0.000 0.000 0.234 131 T C 0.807 175.491 174.700 -0.026 0.000 0.890 131 T CA 0.119 62.205 62.100 -0.023 0.000 0.952 131 T CB -0.173 68.683 68.868 -0.020 0.000 1.146 131 T HN 0.310 nan 8.240 nan 0.000 0.591 132 S N -0.716 114.966 115.700 -0.029 0.000 2.822 132 S HA 0.415 4.885 4.470 -0.000 0.000 0.251 132 S C 1.425 176.009 174.600 -0.026 0.000 0.946 132 S CA -0.305 57.879 58.200 -0.027 0.000 1.377 132 S CB 0.144 63.325 63.200 -0.032 0.000 1.230 132 S HN 0.710 nan 8.310 nan 0.000 0.671 133 G N 1.060 109.845 108.800 -0.025 0.000 2.160 133 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.251 133 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.251 133 G C 0.321 175.201 174.900 -0.034 0.000 1.008 133 G CA -0.004 45.083 45.100 -0.021 0.000 0.724 133 G HN 1.141 nan 8.290 nan 0.000 0.514 134 G N -0.961 107.805 108.800 -0.057 0.000 2.389 134 G HA2 0.826 4.786 3.960 -0.000 0.000 0.328 134 G HA3 0.826 4.786 3.960 -0.000 0.000 0.328 134 G C -0.206 174.604 174.900 -0.149 0.000 1.133 134 G CA 0.083 45.132 45.100 -0.085 0.000 0.891 134 G HN 1.637 nan 8.290 nan 0.000 0.485 135 A N 1.345 124.050 122.820 -0.192 0.000 2.569 135 A HA 0.680 5.000 4.320 -0.000 0.000 0.282 135 A C -0.204 177.189 177.584 -0.318 0.000 1.165 135 A CA -0.455 51.352 52.037 -0.384 0.000 0.747 135 A CB 1.139 19.751 19.000 -0.645 0.000 1.215 135 A HN 0.612 nan 8.150 nan 0.000 0.431 136 S N 1.065 116.599 115.700 -0.277 0.000 2.433 136 S HA 0.557 5.027 4.470 -0.000 0.000 0.310 136 S C -0.169 174.299 174.600 -0.222 0.000 1.097 136 S CA -0.399 57.673 58.200 -0.213 0.000 1.103 136 S CB 1.191 64.306 63.200 -0.143 0.000 0.992 136 S HN 0.655 nan 8.310 nan 0.000 0.469 137 V N 4.574 124.363 119.914 -0.208 0.000 2.357 137 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 137 V C -0.025 176.102 176.094 0.055 0.000 1.018 137 V CA -0.739 61.515 62.300 -0.077 0.000 0.841 137 V CB 1.104 32.891 31.823 -0.060 0.000 0.991 137 V HN 0.624 nan 8.190 nan 0.000 0.437 138 V N 2.995 123.007 119.914 0.164 0.000 2.834 138 V HA 0.560 4.680 4.120 -0.000 0.000 0.313 138 V C -0.053 176.187 176.094 0.244 0.000 1.060 138 V CA -0.538 61.873 62.300 0.185 0.000 0.989 138 V CB 1.930 33.698 31.823 -0.092 0.000 1.041 138 V HN 0.991 nan 8.190 nan 0.000 0.459 139 c N 4.360 123.044 118.600 0.141 0.000 2.679 139 c HA 0.610 5.180 4.570 -0.000 0.000 0.354 139 c C -1.063 173.052 174.090 0.041 0.000 1.067 139 c CA -0.643 55.674 56.329 -0.020 0.000 1.317 139 c CB -0.407 41.969 42.510 -0.222 0.000 1.843 139 c HN 0.637 nan 8.230 nan 0.000 0.459 140 F N 6.156 126.153 119.950 0.078 0.000 2.411 140 F HA 0.538 5.065 4.527 -0.000 0.000 0.350 140 F C 0.358 176.151 175.800 -0.011 0.000 1.114 140 F CA -0.948 57.092 58.000 0.068 0.000 1.135 140 F CB 1.128 40.229 39.000 0.168 0.000 1.120 140 F HN 0.308 nan 8.300 nan 0.000 0.495 141 L N 5.214 126.538 121.223 0.168 0.000 2.313 141 L HA 0.334 4.674 4.340 -0.000 0.000 0.273 141 L C -0.415 176.590 176.870 0.226 0.000 1.028 141 L CA -0.304 54.564 54.840 0.046 0.000 0.871 141 L CB 0.511 42.452 42.059 -0.196 0.000 1.242 141 L HN 0.495 nan 8.230 nan 0.000 0.434 142 N N 2.904 121.729 118.700 0.208 0.000 2.430 142 N HA 0.208 4.948 4.740 -0.000 0.000 0.292 142 N C -0.063 175.592 175.510 0.243 0.000 1.051 142 N CA -0.361 52.809 53.050 0.200 0.000 0.917 142 N CB 1.411 39.963 38.487 0.108 0.000 1.164 142 N HN 0.445 nan 8.380 nan 0.000 0.484 143 N N 0.924 119.722 118.700 0.164 0.000 2.637 143 N HA -0.239 4.501 4.740 -0.000 0.000 0.287 143 N C -0.965 174.654 175.510 0.182 0.000 1.130 143 N CA 0.448 53.549 53.050 0.084 0.000 0.764 143 N CB -1.096 37.416 38.487 0.042 0.000 0.935 143 N HN 0.432 nan 8.380 nan 0.000 0.558 144 F N -0.489 119.543 119.950 0.137 0.000 2.782 144 F HA 0.856 5.383 4.527 -0.000 0.000 0.366 144 F C -0.654 175.347 175.800 0.335 0.000 1.171 144 F CA -1.323 56.777 58.000 0.166 0.000 1.064 144 F CB 1.142 40.176 39.000 0.056 0.000 1.449 144 F HN 0.041 nan 8.300 nan 0.000 0.520 145 Y N 1.238 121.789 120.300 0.419 0.000 2.393 145 Y HA 0.406 4.955 4.550 -0.000 0.000 0.320 145 Y C -3.061 173.158 175.900 0.530 0.000 1.241 145 Y CA -1.773 56.544 58.100 0.362 0.000 1.122 145 Y CB 1.981 40.573 38.460 0.222 0.000 1.322 145 Y HN 0.514 nan 8.280 nan 0.000 0.441 146 P HA 0.175 nan 4.420 nan 0.000 0.302 146 P C -0.080 177.097 177.300 -0.206 0.000 1.307 146 P CA -0.135 62.570 63.100 -0.658 0.000 0.754 146 P CB 1.568 32.965 31.700 -0.506 0.000 1.298 147 K N 0.634 120.617 120.400 -0.693 0.000 2.015 147 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 147 K C 0.558 177.054 176.600 -0.173 0.000 1.052 147 K CA 1.998 57.769 56.287 -0.860 0.000 0.937 147 K CB -1.307 30.478 32.500 -1.192 0.000 0.719 147 K HN 0.506 nan 8.250 nan 0.000 0.446 148 D N 0.394 120.676 120.400 -0.196 0.000 2.368 148 D HA 0.089 4.729 4.640 -0.000 0.000 0.268 148 D C -0.645 175.777 176.300 0.204 0.000 1.298 148 D CA 0.369 54.337 54.000 -0.052 0.000 0.938 148 D CB 0.025 40.775 40.800 -0.083 0.000 1.101 148 D HN 0.311 nan 8.370 nan 0.000 0.509 149 I N 3.117 123.863 120.570 0.294 0.000 2.802 149 I HA 0.344 4.513 4.170 -0.000 0.000 0.298 149 I C -1.294 174.926 176.117 0.171 0.000 1.176 149 I CA -1.063 60.322 61.300 0.142 0.000 1.025 149 I CB 1.842 39.668 38.000 -0.289 0.000 1.243 149 I HN 0.265 nan 8.210 nan 0.000 0.424 150 N N 4.792 123.536 118.700 0.073 0.000 2.417 150 N HA 0.433 5.173 4.740 -0.000 0.000 0.274 150 N C -1.245 174.244 175.510 -0.035 0.000 0.987 150 N CA -0.281 52.805 53.050 0.059 0.000 0.912 150 N CB 2.320 40.845 38.487 0.063 0.000 1.177 150 N HN 0.232 nan 8.380 nan 0.000 0.490 151 V N 3.872 123.755 119.914 -0.051 0.000 2.293 151 V HA 0.331 4.451 4.120 -0.000 0.000 0.275 151 V C -0.553 175.476 176.094 -0.108 0.000 1.021 151 V CA -0.743 61.466 62.300 -0.151 0.000 0.815 151 V CB 0.002 31.678 31.823 -0.245 0.000 1.025 151 V HN 0.621 nan 8.190 nan 0.000 0.448 152 K N 5.499 125.835 120.400 -0.107 0.000 2.201 152 K HA 0.398 4.718 4.320 -0.000 0.000 0.278 152 K C -0.982 175.556 176.600 -0.102 0.000 1.027 152 K CA -0.584 55.684 56.287 -0.032 0.000 0.909 152 K CB 0.993 33.495 32.500 0.003 0.000 1.062 152 K HN 0.565 nan 8.250 nan 0.000 0.465 153 W N 2.360 123.658 121.300 -0.003 0.000 2.313 153 W HA 0.328 4.988 4.660 -0.000 0.000 0.328 153 W C -0.111 176.395 176.519 -0.022 0.000 1.197 153 W CA -0.370 56.974 57.345 -0.001 0.000 1.235 153 W CB 1.303 30.777 29.460 0.023 0.000 1.158 153 W HN 0.443 nan 8.180 nan 0.000 0.578 154 K N 3.945 124.480 120.400 0.226 0.000 2.637 154 K HA 0.366 4.685 4.320 -0.000 0.000 0.248 154 K C -1.044 175.566 176.600 0.016 0.000 0.971 154 K CA -0.633 55.700 56.287 0.077 0.000 0.858 154 K CB 1.275 33.778 32.500 0.006 0.000 1.170 154 K HN 0.451 nan 8.250 nan 0.000 0.443 155 I N -0.738 119.789 120.570 -0.071 0.000 2.474 155 I HA 0.491 4.661 4.170 -0.000 0.000 0.294 155 I C -0.383 175.572 176.117 -0.271 0.000 1.005 155 I CA -0.465 60.669 61.300 -0.276 0.000 1.113 155 I CB 1.742 39.509 38.000 -0.389 0.000 1.289 155 I HN 0.546 nan 8.210 nan 0.000 0.436 156 D N 3.714 123.928 120.400 -0.309 0.000 2.983 156 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 156 D C 0.622 176.836 176.300 -0.143 0.000 1.174 156 D CA 2.077 55.953 54.000 -0.206 0.000 0.831 156 D CB -0.817 39.875 40.800 -0.179 0.000 1.104 156 D HN 1.368 nan 8.370 nan 0.000 0.421 157 G N -1.945 106.779 108.800 -0.128 0.000 2.222 157 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.218 157 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.218 157 G C 0.316 175.172 174.900 -0.074 0.000 1.450 157 G CA 0.662 45.708 45.100 -0.089 0.000 1.361 157 G HN 1.030 nan 8.290 nan 0.000 0.474 158 S N 0.895 116.553 115.700 -0.071 0.000 2.625 158 S HA 0.587 5.057 4.470 -0.000 0.000 0.258 158 S C 0.647 175.221 174.600 -0.043 0.000 1.256 158 S CA 0.780 58.950 58.200 -0.051 0.000 0.983 158 S CB 1.168 64.339 63.200 -0.047 0.000 1.032 158 S HN 0.891 nan 8.310 nan 0.000 0.572 159 E N 0.220 120.407 120.200 -0.021 0.000 2.973 159 E HA 0.372 4.722 4.350 -0.000 0.000 0.279 159 E C -0.115 176.492 176.600 0.011 0.000 1.473 159 E CA -0.118 56.289 56.400 0.011 0.000 1.251 159 E CB 0.283 29.995 29.700 0.020 0.000 1.063 159 E HN 0.594 nan 8.360 nan 0.000 0.685 160 R N -0.137 120.393 120.500 0.050 0.000 4.298 160 R HA 0.035 4.375 4.340 -0.000 0.000 0.306 160 R C -1.501 174.846 176.300 0.079 0.000 0.944 160 R CA 0.185 56.309 56.100 0.040 0.000 1.258 160 R CB -0.773 29.542 30.300 0.025 0.000 1.313 160 R HN 0.548 nan 8.270 nan 0.000 0.502 161 Q N 2.074 121.908 119.800 0.057 0.000 3.035 161 Q HA 0.366 4.706 4.340 -0.000 0.000 0.252 161 Q C -0.374 175.645 176.000 0.031 0.000 1.158 161 Q CA -0.097 55.747 55.803 0.068 0.000 0.345 161 Q CB 0.149 28.927 28.738 0.067 0.000 5.642 161 Q HN 0.671 nan 8.270 nan 0.000 0.331 162 N N 0.298 119.016 118.700 0.029 0.000 2.689 162 N HA -0.187 4.552 4.740 -0.000 0.000 0.263 162 N C -0.721 174.790 175.510 0.001 0.000 0.987 162 N CA 1.225 54.285 53.050 0.016 0.000 0.782 162 N CB -1.278 37.217 38.487 0.013 0.000 0.903 162 N HN 0.762 nan 8.380 nan 0.000 0.547 163 G N -1.196 107.603 108.800 -0.002 0.000 2.414 163 G HA2 0.101 4.061 3.960 -0.000 0.000 0.191 163 G HA3 0.101 4.061 3.960 -0.000 0.000 0.191 163 G C -0.752 174.111 174.900 -0.061 0.000 1.082 163 G CA -0.260 44.824 45.100 -0.026 0.000 0.785 163 G HN 0.705 nan 8.290 nan 0.000 0.484 164 V N 1.607 121.512 119.914 -0.015 0.000 2.487 164 V HA 0.647 4.767 4.120 -0.000 0.000 0.298 164 V C 0.045 176.179 176.094 0.066 0.000 1.028 164 V CA -1.133 61.171 62.300 0.007 0.000 0.860 164 V CB 1.935 33.831 31.823 0.120 0.000 0.991 164 V HN 0.303 nan 8.190 nan 0.000 0.427 165 L N 4.491 125.753 121.223 0.066 0.000 2.295 165 L HA 0.606 4.946 4.340 -0.000 0.000 0.285 165 L C -0.295 176.643 176.870 0.114 0.000 1.035 165 L CA -0.065 54.827 54.840 0.087 0.000 0.806 165 L CB 1.769 43.867 42.059 0.064 0.000 1.214 165 L HN 0.642 nan 8.230 nan 0.000 0.426 166 N N 1.405 120.182 118.700 0.128 0.000 2.361 166 N HA 0.502 5.242 4.740 -0.000 0.000 0.302 166 N C -0.863 174.729 175.510 0.136 0.000 1.074 166 N CA -0.278 52.831 53.050 0.099 0.000 0.850 166 N CB 2.224 40.799 38.487 0.147 0.000 1.228 166 N HN 0.456 nan 8.380 nan 0.000 0.491 167 S N 1.257 116.982 115.700 0.042 0.000 2.668 167 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 167 S C -1.645 172.989 174.600 0.057 0.000 1.170 167 S CA -0.724 57.555 58.200 0.132 0.000 0.994 167 S CB 0.474 63.742 63.200 0.112 0.000 1.051 167 S HN 0.394 nan 8.310 nan 0.000 0.484 168 W N 2.819 124.188 121.300 0.115 0.000 2.496 168 W HA 0.352 5.011 4.660 -0.000 0.000 0.327 168 W C 0.512 177.102 176.519 0.119 0.000 1.086 168 W CA -0.502 56.921 57.345 0.130 0.000 1.222 168 W CB 1.969 31.489 29.460 0.102 0.000 1.304 168 W HN 0.493 nan 8.180 nan 0.000 0.547 169 T N 2.899 117.638 114.554 0.307 0.000 2.889 169 T HA 0.079 4.428 4.350 -0.000 0.000 0.291 169 T C -0.527 174.327 174.700 0.256 0.000 0.995 169 T CA -0.237 61.983 62.100 0.201 0.000 1.092 169 T CB 0.352 69.281 68.868 0.101 0.000 0.954 169 T HN 0.194 nan 8.240 nan 0.000 0.506 170 D N 2.934 123.431 120.400 0.161 0.000 2.424 170 D HA 0.080 4.719 4.640 -0.000 0.000 0.244 170 D C 0.387 176.701 176.300 0.024 0.000 1.134 170 D CA 0.238 54.317 54.000 0.132 0.000 0.881 170 D CB 0.427 41.276 40.800 0.080 0.000 1.191 170 D HN 0.432 nan 8.370 nan 0.000 0.445 171 Q N 2.037 121.774 119.800 -0.105 0.000 2.320 171 Q HA -0.138 4.202 4.340 -0.000 0.000 0.311 171 Q C -0.330 175.536 176.000 -0.223 0.000 1.083 171 Q CA 0.129 55.675 55.803 -0.428 0.000 1.001 171 Q CB 0.443 28.826 28.738 -0.591 0.000 1.074 171 Q HN 0.410 nan 8.270 nan 0.000 0.379 172 D N 2.438 122.712 120.400 -0.210 0.000 2.536 172 D HA -0.089 4.551 4.640 -0.000 0.000 0.260 172 D C 0.930 177.172 176.300 -0.096 0.000 1.270 172 D CA 0.539 54.468 54.000 -0.120 0.000 0.934 172 D CB 0.564 41.300 40.800 -0.107 0.000 1.129 172 D HN 0.727 nan 8.370 nan 0.000 0.533 173 S N 3.276 118.939 115.700 -0.062 0.000 2.478 173 S HA -0.268 4.202 4.470 -0.000 0.000 0.256 173 S C 1.340 175.920 174.600 -0.033 0.000 1.003 173 S CA 1.354 59.531 58.200 -0.038 0.000 0.976 173 S CB 0.073 63.260 63.200 -0.023 0.000 0.751 173 S HN 0.660 nan 8.310 nan 0.000 0.513 174 K N -0.981 119.392 120.400 -0.044 0.000 2.558 174 K HA 0.204 4.523 4.320 -0.000 0.000 0.215 174 K C 0.309 176.882 176.600 -0.046 0.000 1.298 174 K CA 0.517 56.782 56.287 -0.036 0.000 1.008 174 K CB 0.735 33.218 32.500 -0.028 0.000 1.073 174 K HN 0.196 nan 8.250 nan 0.000 0.606 175 D N -0.739 119.620 120.400 -0.067 0.000 2.486 175 D HA 0.147 4.787 4.640 -0.000 0.000 0.243 175 D C -0.508 175.722 176.300 -0.117 0.000 1.146 175 D CA 0.557 54.510 54.000 -0.077 0.000 0.821 175 D CB 0.902 41.662 40.800 -0.067 0.000 1.201 175 D HN 0.051 nan 8.370 nan 0.000 0.525 176 S N -0.344 115.271 115.700 -0.143 0.000 3.587 176 S HA -0.174 4.296 4.470 -0.000 0.000 0.337 176 S C 0.191 174.643 174.600 -0.246 0.000 1.119 176 S CA 1.153 59.234 58.200 -0.199 0.000 0.976 176 S CB -2.085 60.987 63.200 -0.213 0.000 0.922 176 S HN 0.405 nan 8.310 nan 0.000 0.503 177 T N 0.453 114.867 114.554 -0.234 0.000 2.848 177 T HA 0.634 4.984 4.350 -0.000 0.000 0.285 177 T C -0.696 173.831 174.700 -0.289 0.000 0.995 177 T CA -0.444 61.556 62.100 -0.168 0.000 0.970 177 T CB 0.638 69.454 68.868 -0.086 0.000 0.976 177 T HN 0.196 nan 8.240 nan 0.000 0.441 178 Y N 1.854 122.001 120.300 -0.254 0.000 2.354 178 Y HA 0.635 5.185 4.550 -0.000 0.000 0.322 178 Y C 1.058 176.565 175.900 -0.654 0.000 1.253 178 Y CA -0.391 57.468 58.100 -0.401 0.000 1.272 178 Y CB 1.577 39.787 38.460 -0.416 0.000 1.255 178 Y HN 0.582 nan 8.280 nan 0.000 0.500 179 S N 2.433 118.076 115.700 -0.096 0.000 2.661 179 S HA 0.831 5.301 4.470 -0.000 0.000 0.285 179 S C -0.999 173.707 174.600 0.178 0.000 1.138 179 S CA -1.084 57.183 58.200 0.111 0.000 0.855 179 S CB 2.213 65.452 63.200 0.064 0.000 1.136 179 S HN 0.648 nan 8.310 nan 0.000 0.484 180 M N -0.079 119.614 119.600 0.155 0.000 2.578 180 M HA 0.756 5.235 4.480 -0.000 0.000 0.276 180 M C -1.486 174.800 176.300 -0.023 0.000 1.245 180 M CA -0.585 54.632 55.300 -0.138 0.000 0.871 180 M CB 2.153 34.348 32.600 -0.676 0.000 1.722 180 M HN 0.616 nan 8.290 nan 0.000 0.473 181 S N 1.129 116.826 115.700 -0.004 0.000 2.500 181 S HA 0.781 5.251 4.470 -0.000 0.000 0.301 181 S C -1.042 173.619 174.600 0.102 0.000 1.092 181 S CA -0.534 57.793 58.200 0.211 0.000 1.030 181 S CB 1.874 65.312 63.200 0.398 0.000 1.031 181 S HN 0.853 nan 8.310 nan 0.000 0.483 182 S N 2.211 118.008 115.700 0.162 0.000 2.659 182 S HA 0.628 5.098 4.470 -0.000 0.000 0.312 182 S C -0.926 173.914 174.600 0.399 0.000 1.114 182 S CA -0.476 57.870 58.200 0.243 0.000 1.063 182 S CB 0.831 64.165 63.200 0.223 0.000 0.996 182 S HN 0.825 nan 8.310 nan 0.000 0.478 183 T N 5.284 119.983 114.554 0.243 0.000 2.772 183 T HA 0.405 4.755 4.350 -0.000 0.000 0.288 183 T C -0.484 174.135 174.700 -0.135 0.000 0.994 183 T CA -0.424 61.726 62.100 0.083 0.000 0.951 183 T CB 0.860 69.742 68.868 0.024 0.000 0.933 183 T HN 0.546 nan 8.240 nan 0.000 0.447 184 L N 4.013 124.910 121.223 -0.544 0.000 2.265 184 L HA 0.699 5.039 4.340 -0.000 0.000 0.288 184 L C 0.117 176.760 176.870 -0.378 0.000 1.058 184 L CA 0.266 54.680 54.840 -0.709 0.000 0.809 184 L CB 1.164 42.392 42.059 -1.385 0.000 1.179 184 L HN 0.672 nan 8.230 nan 0.000 0.429 185 T N 4.910 119.327 114.554 -0.229 0.000 2.893 185 T HA 0.749 5.099 4.350 -0.000 0.000 0.293 185 T C -0.503 174.139 174.700 -0.095 0.000 1.027 185 T CA -0.440 61.568 62.100 -0.153 0.000 0.988 185 T CB 0.872 69.672 68.868 -0.113 0.000 1.043 185 T HN 0.522 nan 8.240 nan 0.000 0.461 186 L N 2.216 123.395 121.223 -0.073 0.000 2.833 186 L HA 0.820 5.160 4.340 -0.000 0.000 0.241 186 L C 0.402 177.262 176.870 -0.015 0.000 1.584 186 L CA -0.945 53.889 54.840 -0.011 0.000 1.637 186 L CB 0.651 42.753 42.059 0.071 0.000 1.875 186 L HN 0.842 nan 8.230 nan 0.000 0.540 187 T N -3.749 110.819 114.554 0.023 0.000 2.893 187 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 187 T C 0.536 175.269 174.700 0.054 0.000 1.028 187 T CA -0.093 62.016 62.100 0.015 0.000 0.995 187 T CB 1.820 70.697 68.868 0.015 0.000 1.051 187 T HN 0.659 nan 8.240 nan 0.000 0.470 188 K N 2.026 122.445 120.400 0.033 0.000 2.107 188 K HA -0.246 4.074 4.320 -0.000 0.000 0.211 188 K C 1.479 178.141 176.600 0.103 0.000 1.049 188 K CA 2.817 59.149 56.287 0.076 0.000 0.927 188 K CB -1.743 30.778 32.500 0.035 0.000 0.714 188 K HN 0.878 nan 8.250 nan 0.000 0.452 189 D N -0.408 120.023 120.400 0.051 0.000 2.119 189 D HA -0.108 4.531 4.640 -0.000 0.000 0.199 189 D C 1.935 178.241 176.300 0.009 0.000 0.987 189 D CA 1.394 55.407 54.000 0.022 0.000 0.858 189 D CB -0.380 40.423 40.800 0.005 0.000 1.008 189 D HN 0.661 nan 8.370 nan 0.000 0.450 190 E N -1.267 118.938 120.200 0.009 0.000 2.324 190 E HA -0.292 4.058 4.350 -0.000 0.000 0.205 190 E C 1.663 178.279 176.600 0.027 0.000 1.031 190 E CA 1.119 57.513 56.400 -0.010 0.000 0.836 190 E CB -0.092 29.636 29.700 0.047 0.000 0.742 190 E HN 0.458 nan 8.360 nan 0.000 0.491 191 Y N 0.176 120.462 120.300 -0.023 0.000 2.230 191 Y HA 0.007 4.556 4.550 -0.000 0.000 0.294 191 Y C 1.951 177.885 175.900 0.057 0.000 1.120 191 Y CA 1.036 59.165 58.100 0.047 0.000 1.129 191 Y CB 0.242 38.702 38.460 -0.001 0.000 1.040 191 Y HN -0.075 nan 8.280 nan 0.000 0.519 192 E N 0.284 120.465 120.200 -0.031 0.000 2.267 192 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 192 E C 1.855 178.367 176.600 -0.147 0.000 0.998 192 E CA 0.770 57.105 56.400 -0.108 0.000 0.830 192 E CB 0.009 29.704 29.700 -0.009 0.000 0.751 192 E HN 0.375 nan 8.360 nan 0.000 0.491 193 R N 0.419 120.807 120.500 -0.186 0.000 2.053 193 R HA -0.032 4.308 4.340 -0.000 0.000 0.174 193 R C 0.549 176.717 176.300 -0.219 0.000 0.971 193 R CA 0.537 56.486 56.100 -0.252 0.000 1.242 193 R CB -0.196 29.833 30.300 -0.452 0.000 0.679 193 R HN 0.182 nan 8.270 nan 0.000 0.567 194 H N 1.073 120.097 119.070 -0.077 0.000 3.094 194 H HA 0.022 4.578 4.556 -0.000 0.000 0.320 194 H C -0.548 174.646 175.328 -0.223 0.000 1.000 194 H CA 0.399 56.358 56.048 -0.149 0.000 1.413 194 H CB -0.152 29.505 29.762 -0.176 0.000 1.405 194 H HN 0.276 nan 8.280 nan 0.000 0.586 195 N N 1.359 119.980 118.700 -0.132 0.000 2.461 195 N HA 0.223 4.963 4.740 -0.000 0.000 0.284 195 N C -0.910 174.486 175.510 -0.191 0.000 1.049 195 N CA -0.419 52.553 53.050 -0.129 0.000 0.889 195 N CB 1.888 40.352 38.487 -0.039 0.000 1.365 195 N HN 0.653 nan 8.380 nan 0.000 0.499 196 S N 1.967 117.502 115.700 -0.274 0.000 3.382 196 S HA -0.033 4.437 4.470 -0.000 0.000 0.501 196 S C -2.035 172.294 174.600 -0.451 0.000 0.467 196 S CA -0.659 57.386 58.200 -0.258 0.000 1.303 196 S CB -1.383 61.710 63.200 -0.178 0.000 0.821 196 S HN 0.372 nan 8.310 nan 0.000 1.016 197 Y N 2.367 122.337 120.300 -0.550 0.000 2.341 197 Y HA 0.721 5.271 4.550 -0.000 0.000 0.337 197 Y C 0.824 176.547 175.900 -0.294 0.000 1.014 197 Y CA -0.355 57.489 58.100 -0.427 0.000 1.111 197 Y CB 2.182 40.273 38.460 -0.614 0.000 1.194 197 Y HN 0.480 nan 8.280 nan 0.000 0.462 198 T N 2.887 117.486 114.554 0.075 0.000 3.032 198 T HA 0.505 4.854 4.350 -0.000 0.000 0.312 198 T C -1.286 173.372 174.700 -0.069 0.000 1.078 198 T CA -0.734 61.376 62.100 0.016 0.000 1.028 198 T CB 0.028 68.868 68.868 -0.047 0.000 1.091 198 T HN 0.797 nan 8.240 nan 0.000 0.457 199 c N 4.228 122.634 118.600 -0.324 0.000 2.273 199 c HA 0.771 5.341 4.570 -0.000 0.000 0.328 199 c C 0.246 174.130 174.090 -0.343 0.000 1.275 199 c CA -1.062 54.903 56.329 -0.606 0.000 1.704 199 c CB -0.770 41.090 42.510 -1.083 0.000 2.326 199 c HN 0.900 nan 8.230 nan 0.000 0.517 200 E N 1.702 121.741 120.200 -0.270 0.000 2.266 200 E HA 0.574 4.924 4.350 -0.000 0.000 0.277 200 E C -0.302 176.174 176.600 -0.207 0.000 1.018 200 E CA -0.326 55.964 56.400 -0.184 0.000 0.840 200 E CB 1.534 31.165 29.700 -0.116 0.000 1.082 200 E HN 0.890 nan 8.360 nan 0.000 0.395 201 A N 2.362 125.080 122.820 -0.171 0.000 2.293 201 A HA 0.400 4.720 4.320 -0.000 0.000 0.312 201 A C -0.107 177.418 177.584 -0.099 0.000 1.309 201 A CA -0.688 51.244 52.037 -0.175 0.000 0.839 201 A CB 0.656 19.518 19.000 -0.229 0.000 1.155 201 A HN 0.587 nan 8.150 nan 0.000 0.501 202 T N -0.107 114.412 114.554 -0.059 0.000 2.925 202 T HA 0.781 5.131 4.350 -0.000 0.000 0.285 202 T C -0.189 174.565 174.700 0.091 0.000 1.021 202 T CA -0.212 61.894 62.100 0.010 0.000 1.042 202 T CB 1.523 70.393 68.868 0.004 0.000 1.037 202 T HN 0.927 nan 8.240 nan 0.000 0.481 203 H N 0.353 119.405 119.070 -0.031 0.000 3.619 203 H HA 0.434 4.990 4.556 -0.000 0.000 0.314 203 H C -0.172 175.158 175.328 0.004 0.000 1.587 203 H CA -0.262 55.778 56.048 -0.015 0.000 1.172 203 H CB 0.892 30.640 29.762 -0.024 0.000 1.730 203 H HN 0.665 nan 8.280 nan 0.000 0.780 204 K N -0.430 119.470 120.400 -0.834 0.000 2.413 204 K HA 0.195 4.515 4.320 -0.000 0.000 0.204 204 K C 0.065 176.432 176.600 -0.388 0.000 1.041 204 K CA 0.671 56.650 56.287 -0.513 0.000 1.082 204 K CB 0.676 32.947 32.500 -0.381 0.000 0.871 204 K HN 0.433 nan 8.250 nan 0.000 0.535 205 T N -2.563 111.805 114.554 -0.309 0.000 3.054 205 T HA 0.182 4.532 4.350 -0.000 0.000 0.255 205 T C 0.473 175.234 174.700 0.101 0.000 1.035 205 T CA -0.377 61.771 62.100 0.079 0.000 0.941 205 T CB 0.215 69.279 68.868 0.326 0.000 1.026 205 T HN 0.022 nan 8.240 nan 0.000 0.533 206 S N 1.049 116.802 115.700 0.088 0.000 2.300 206 S HA 0.270 4.740 4.470 -0.000 0.000 0.172 206 S C 0.784 175.402 174.600 0.031 0.000 1.484 206 S CA -0.623 57.620 58.200 0.071 0.000 1.265 206 S CB 0.750 64.003 63.200 0.088 0.000 1.313 206 S HN 0.343 nan 8.310 nan 0.000 0.387 207 T N 0.981 115.538 114.554 0.006 0.000 2.896 207 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 207 T C 0.909 175.608 174.700 -0.002 0.000 1.050 207 T CA 0.754 62.852 62.100 -0.003 0.000 1.140 207 T CB 0.076 68.936 68.868 -0.013 0.000 0.877 207 T HN 0.358 nan 8.240 nan 0.000 0.457 208 S N 2.708 118.408 115.700 -0.000 0.000 2.695 208 S HA 0.383 4.853 4.470 -0.000 0.000 0.275 208 S C -2.071 172.527 174.600 -0.002 0.000 1.203 208 S CA -1.106 57.092 58.200 -0.003 0.000 1.061 208 S CB 0.580 63.779 63.200 -0.002 0.000 1.152 208 S HN 0.266 nan 8.310 nan 0.000 0.495 209 P HA 0.049 nan 4.420 nan 0.000 0.275 209 P C -0.514 176.773 177.300 -0.022 0.000 1.271 209 P CA -0.067 63.023 63.100 -0.016 0.000 0.861 209 P CB 0.370 32.051 31.700 -0.032 0.000 1.071 210 I N -0.333 120.212 120.570 -0.041 0.000 2.436 210 I HA 0.333 4.503 4.170 -0.000 0.000 0.289 210 I C -0.467 175.605 176.117 -0.076 0.000 1.010 210 I CA -0.602 60.669 61.300 -0.049 0.000 1.098 210 I CB 1.609 39.577 38.000 -0.052 0.000 1.266 210 I HN -0.018 nan 8.210 nan 0.000 0.434 211 V N 5.935 125.808 119.914 -0.068 0.000 2.789 211 V HA 0.545 4.665 4.120 -0.000 0.000 0.311 211 V C -0.527 175.523 176.094 -0.072 0.000 1.073 211 V CA -0.776 61.474 62.300 -0.083 0.000 0.921 211 V CB 2.804 34.587 31.823 -0.067 0.000 1.009 211 V HN 0.605 nan 8.190 nan 0.000 0.426 212 K N 1.960 122.306 120.400 -0.090 0.000 2.468 212 K HA 0.855 5.175 4.320 -0.000 0.000 0.252 212 K C -0.807 175.773 176.600 -0.032 0.000 0.932 212 K CA -0.304 55.947 56.287 -0.061 0.000 0.794 212 K CB 2.332 34.781 32.500 -0.085 0.000 1.241 212 K HN 0.984 nan 8.250 nan 0.000 0.428 213 S N 0.947 116.663 115.700 0.026 0.000 2.638 213 S HA 0.854 5.324 4.470 -0.000 0.000 0.274 213 S C -1.266 173.450 174.600 0.193 0.000 1.157 213 S CA -1.054 57.182 58.200 0.060 0.000 0.826 213 S CB 1.052 64.246 63.200 -0.009 0.000 1.139 213 S HN 0.500 nan 8.310 nan 0.000 0.474 214 F N -0.772 119.236 119.950 0.097 0.000 2.619 214 F HA 0.611 5.138 4.527 -0.000 0.000 0.308 214 F C -1.048 174.839 175.800 0.144 0.000 1.097 214 F CA -0.961 57.099 58.000 0.100 0.000 0.953 214 F CB 1.308 40.363 39.000 0.091 0.000 1.287 214 F HN 0.763 nan 8.300 nan 0.000 0.446 215 N N 3.411 122.236 118.700 0.208 0.000 2.455 215 N HA 0.223 4.963 4.740 -0.000 0.000 0.280 215 N C 0.704 176.415 175.510 0.335 0.000 1.055 215 N CA -0.526 52.611 53.050 0.146 0.000 0.961 215 N CB 1.465 40.003 38.487 0.085 0.000 1.121 215 N HN 0.920 nan 8.380 nan 0.000 0.476 216 R N 3.383 124.061 120.500 0.297 0.000 2.082 216 R HA -0.122 4.218 4.340 -0.000 0.000 0.228 216 R C 0.549 176.950 176.300 0.168 0.000 1.140 216 R CA 1.208 57.491 56.100 0.305 0.000 0.920 216 R CB -0.531 29.865 30.300 0.159 0.000 0.828 216 R HN 0.697 nan 8.270 nan 0.000 0.430 217 N N 1.447 120.201 118.700 0.091 0.000 3.059 217 N HA -0.091 4.648 4.740 -0.000 0.000 0.321 217 N C -0.950 174.600 175.510 0.067 0.000 1.224 217 N CA 0.246 53.331 53.050 0.058 0.000 1.197 217 N CB -0.028 38.475 38.487 0.027 0.000 1.453 217 N HN 0.271 nan 8.380 nan 0.000 0.544 218 E N 1.408 121.663 120.200 0.092 0.000 3.286 218 E HA 0.141 4.491 4.350 -0.000 0.000 0.309 218 E C -1.317 175.331 176.600 0.080 0.000 1.174 218 E CA -0.483 55.967 56.400 0.083 0.000 0.984 218 E CB 0.123 29.881 29.700 0.096 0.000 1.401 218 E HN 0.303 nan 8.360 nan 0.000 0.388 219 C N 0.000 119.335 119.300 0.058 0.000 2.653 219 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 219 C CA 0.000 59.044 59.018 0.043 0.000 1.963 219 C CB 0.000 27.762 27.740 0.038 0.000 2.134 219 C HN 0.000 nan 8.230 nan 0.000 0.568