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 2gpl_1_1 DATA FIRST_RESID -8 DATA SEQUENCE TQQPIVTGXT SVISMKYDNG VIIAADTLGS YGSLLRFNGV ERLIPVGDNT DATA SEQUENCE VVGISGDISD MQHIERLLKD LVTENAYLAA AXLEPSYIFE YLATVMYQRR DATA SEQUENCE MNPLWNAIIV AGVQGDQFLR YVNLLGVTYS SPTLATGFGA HMANPLLRKV DATA SEQUENCE XXPKTTVQVA EEAIVNAMRV LYYRDARSSR NFSLAIIDKN XGLTFKKNLQ DATA SEQUENCE VENMKWDFAK DIKGYGTQKI 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 -8 T HA 0.000 nan 4.350 nan 0.000 0.228 -8 T C 0.000 174.763 174.700 0.104 0.000 1.109 -8 T CA 0.000 62.166 62.100 0.111 0.000 1.349 -8 T CB 0.000 68.921 68.868 0.089 0.000 0.612 -7 Q N 1.818 121.720 119.800 0.170 0.000 3.110 -7 Q HA 0.797 5.137 4.340 -0.000 0.000 0.360 -7 Q C -1.614 174.260 176.000 -0.209 0.000 0.820 -7 Q CA -1.246 54.567 55.803 0.016 0.000 0.845 -7 Q CB 1.626 30.383 28.738 0.032 0.000 1.357 -7 Q HN 0.629 nan 8.270 nan 0.000 0.480 -6 Q N -0.470 119.072 119.800 -0.429 0.000 2.327 -6 Q HA 0.528 4.868 4.340 -0.000 0.000 0.265 -6 Q C -2.874 172.709 176.000 -0.695 0.000 0.993 -6 Q CA -2.018 53.326 55.803 -0.764 0.000 0.885 -6 Q CB 2.255 30.741 28.738 -0.419 0.000 1.379 -6 Q HN 0.427 nan 8.270 nan 0.000 0.408 -5 P HA 0.044 nan 4.420 nan 0.000 0.267 -5 P C -0.298 176.812 177.300 -0.318 0.000 1.200 -5 P CA -0.159 62.607 63.100 -0.556 0.000 0.772 -5 P CB 1.220 32.564 31.700 -0.594 0.000 0.855 -4 I N 0.932 121.397 120.570 -0.175 0.000 3.809 -4 I HA 0.075 4.245 4.170 -0.000 0.000 0.245 -4 I C 0.690 176.772 176.117 -0.057 0.000 1.119 -4 I CA 0.379 61.587 61.300 -0.154 0.000 1.597 -4 I CB -0.514 37.451 38.000 -0.059 0.000 1.605 -4 I HN 0.018 nan 8.210 nan 0.000 0.441 -3 V N 3.806 123.780 119.914 0.100 0.000 2.385 -3 V HA 0.359 4.479 4.120 -0.000 0.000 0.269 -3 V C 0.191 176.374 176.094 0.148 0.000 1.043 -3 V CA -0.127 62.304 62.300 0.218 0.000 0.906 -3 V CB 0.659 32.681 31.823 0.331 0.000 0.995 -3 V HN 0.597 nan 8.190 nan 0.000 0.467 -2 T N 2.091 116.730 114.554 0.142 0.000 2.924 -2 T HA 0.854 5.204 4.350 -0.000 0.000 0.291 -2 T C 0.070 174.861 174.700 0.153 0.000 1.045 -2 T CA -0.361 61.818 62.100 0.131 0.000 1.015 -2 T CB 2.113 71.042 68.868 0.102 0.000 1.103 -2 T HN 0.786 nan 8.240 nan 0.000 0.496 2 S N 0.260 116.073 115.700 0.188 0.000 2.553 2 S HA 0.333 4.803 4.470 -0.000 0.000 0.293 2 S C -0.403 174.276 174.600 0.131 0.000 1.296 2 S CA -0.059 58.241 58.200 0.166 0.000 1.046 2 S CB 0.168 63.468 63.200 0.166 0.000 0.810 2 S HN 0.608 nan 8.310 nan 0.000 0.505 3 V N 4.607 124.599 119.914 0.131 0.000 2.488 3 V HA 0.411 4.531 4.120 -0.000 0.000 0.293 3 V C -0.017 176.144 176.094 0.111 0.000 1.027 3 V CA -0.608 61.763 62.300 0.117 0.000 0.862 3 V CB 1.025 32.925 31.823 0.129 0.000 1.008 3 V HN 0.783 nan 8.190 nan 0.000 0.428 4 I N 3.027 123.645 120.570 0.080 0.000 2.607 4 I HA 1.034 5.204 4.170 -0.000 0.000 0.305 4 I C -0.093 176.066 176.117 0.070 0.000 0.995 4 I CA -0.274 61.067 61.300 0.068 0.000 1.148 4 I CB 2.371 40.393 38.000 0.036 0.000 1.323 4 I HN 0.662 nan 8.210 nan 0.000 0.461 5 S N 5.465 121.206 115.700 0.069 0.000 2.587 5 S HA 0.788 5.258 4.470 -0.000 0.000 0.269 5 S C -0.784 173.852 174.600 0.061 0.000 1.154 5 S CA -0.882 57.361 58.200 0.072 0.000 0.824 5 S CB 1.852 65.103 63.200 0.085 0.000 1.118 5 S HN 1.136 nan 8.310 nan 0.000 0.462 6 M N -0.127 119.515 119.600 0.070 0.000 2.833 6 M HA 0.665 5.145 4.480 -0.000 0.000 0.270 6 M C -2.350 173.999 176.300 0.081 0.000 1.209 6 M CA -0.886 54.451 55.300 0.062 0.000 0.826 6 M CB 2.053 34.692 32.600 0.066 0.000 1.657 6 M HN 0.825 nan 8.290 nan 0.000 0.492 7 K N 0.759 121.190 120.400 0.052 0.000 2.316 7 K HA 0.714 5.034 4.320 -0.000 0.000 0.251 7 K C -1.690 174.948 176.600 0.063 0.000 0.934 7 K CA -0.687 55.605 56.287 0.008 0.000 0.802 7 K CB 1.714 34.171 32.500 -0.072 0.000 1.171 7 K HN 0.738 nan 8.250 nan 0.000 0.426 8 Y N -1.479 118.823 120.300 0.003 0.000 2.732 8 Y HA 0.360 4.910 4.550 -0.000 0.000 0.327 8 Y C -0.607 175.294 175.900 0.002 0.000 1.162 8 Y CA -1.587 56.514 58.100 0.002 0.000 1.238 8 Y CB -0.268 38.196 38.460 0.005 0.000 1.443 8 Y HN 0.694 nan 8.280 nan 0.000 0.584 9 D N 1.077 121.585 120.400 0.180 0.000 2.383 9 D HA -0.061 4.579 4.640 -0.000 0.000 0.275 9 D C 0.722 176.993 176.300 -0.049 0.000 1.344 9 D CA 0.336 54.372 54.000 0.059 0.000 0.984 9 D CB -0.440 40.428 40.800 0.114 0.000 1.104 9 D HN 0.756 nan 8.370 nan 0.000 0.524 10 N N 1.610 120.293 118.700 -0.028 0.000 1.774 10 N HA -0.296 4.444 4.740 -0.000 0.000 0.221 10 N C 0.524 176.025 175.510 -0.016 0.000 1.434 10 N CA 2.038 55.078 53.050 -0.015 0.000 0.848 10 N CB -0.921 37.561 38.487 -0.008 0.000 1.367 10 N HN 0.588 nan 8.380 nan 0.000 0.670 11 G N -1.610 106.500 108.800 -1.150 0.000 3.252 11 G HA2 0.704 4.664 3.960 -0.000 0.000 0.181 11 G HA3 0.704 4.664 3.960 -0.000 0.000 0.181 11 G C -0.912 173.472 174.900 -0.860 0.000 1.187 11 G CA -0.053 44.554 45.100 -0.821 0.000 0.886 11 G HN 0.866 nan 8.290 nan 0.000 0.615 12 V N -2.300 117.439 119.914 -0.291 0.000 3.049 12 V HA 0.670 4.790 4.120 -0.000 0.000 0.309 12 V C -0.049 176.173 176.094 0.213 0.000 1.148 12 V CA -0.771 61.522 62.300 -0.012 0.000 0.990 12 V CB 1.685 33.508 31.823 -0.001 0.000 1.039 12 V HN 0.708 nan 8.190 nan 0.000 0.430 13 I N 1.485 122.187 120.570 0.221 0.000 4.197 13 I HA 0.406 4.576 4.170 -0.000 0.000 0.307 13 I C -0.262 175.921 176.117 0.109 0.000 1.236 13 I CA 0.476 61.879 61.300 0.170 0.000 1.321 13 I CB 1.056 39.148 38.000 0.153 0.000 1.309 13 I HN 0.446 nan 8.210 nan 0.000 0.450 14 I N 1.052 121.628 120.570 0.010 0.000 2.802 14 I HA 0.727 4.897 4.170 -0.000 0.000 0.298 14 I C -0.447 175.689 176.117 0.031 0.000 1.176 14 I CA -0.743 60.567 61.300 0.017 0.000 1.025 14 I CB 1.597 39.591 38.000 -0.010 0.000 1.243 14 I HN 0.136 nan 8.210 nan 0.000 0.424 15 A N 3.301 126.163 122.820 0.070 0.000 2.593 15 A HA 0.640 4.960 4.320 -0.000 0.000 0.445 15 A C -1.750 175.893 177.584 0.098 0.000 0.678 15 A CA -0.199 51.898 52.037 0.099 0.000 0.490 15 A CB -0.491 18.596 19.000 0.146 0.000 2.267 15 A HN 2.117 nan 8.150 nan 0.000 0.428 16 A N 0.828 123.734 122.820 0.143 0.000 2.532 16 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 16 A C -0.648 177.045 177.584 0.183 0.000 1.058 16 A CA 0.229 52.344 52.037 0.130 0.000 0.729 16 A CB 0.950 20.027 19.000 0.128 0.000 1.285 16 A HN 2.185 nan 8.150 nan 0.000 0.396 17 D N 2.708 123.199 120.400 0.152 0.000 2.736 17 D HA 0.279 4.919 4.640 -0.000 0.000 0.228 17 D C 1.137 177.543 176.300 0.176 0.000 1.077 17 D CA 1.186 55.303 54.000 0.194 0.000 1.096 17 D CB -1.049 39.833 40.800 0.136 0.000 1.138 17 D HN 1.669 nan 8.370 nan 0.000 0.461 18 T N -1.553 113.032 114.554 0.053 0.000 13.950 18 T HA -0.400 3.950 4.350 -0.000 0.000 0.419 18 T C 0.468 175.197 174.700 0.048 0.000 1.441 18 T CA 0.629 62.759 62.100 0.049 0.000 2.339 18 T CB -1.709 67.193 68.868 0.056 0.000 2.770 18 T HN 0.677 nan 8.240 nan 0.000 0.374 19 L N 3.718 125.031 121.223 0.149 0.000 3.127 19 L HA 0.334 4.674 4.340 -0.000 0.000 0.373 19 L C 0.925 177.901 176.870 0.177 0.000 1.223 19 L CA 1.515 56.449 54.840 0.155 0.000 0.806 19 L CB -0.508 41.638 42.059 0.144 0.000 1.070 19 L HN 1.382 nan 8.230 nan 0.000 0.630 20 G N 4.331 113.259 108.800 0.213 0.000 3.114 20 G HA2 0.525 4.485 3.960 -0.000 0.000 0.320 20 G HA3 0.525 4.485 3.960 -0.000 0.000 0.320 20 G C -0.422 174.615 174.900 0.229 0.000 1.453 20 G CA -0.166 45.097 45.100 0.272 0.000 1.084 20 G HN 0.793 nan 8.290 nan 0.000 0.516 21 S N 0.529 116.335 115.700 0.177 0.000 2.614 21 S HA 0.345 4.815 4.470 -0.000 0.000 0.265 21 S C -0.761 173.952 174.600 0.189 0.000 1.303 21 S CA -0.135 58.148 58.200 0.139 0.000 1.000 21 S CB 1.156 64.425 63.200 0.116 0.000 0.935 21 S HN 0.592 nan 8.310 nan 0.000 0.551 22 Y N 0.954 121.249 120.300 -0.008 0.000 2.535 22 Y HA 0.473 5.023 4.550 -0.000 0.000 0.351 22 Y C 0.586 176.477 175.900 -0.015 0.000 1.050 22 Y CA 0.592 58.684 58.100 -0.013 0.000 1.168 22 Y CB -0.350 38.072 38.460 -0.064 0.000 1.116 22 Y HN 1.008 nan 8.280 nan 0.000 0.654 23 G N 1.594 110.348 108.800 -0.076 0.000 2.527 23 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.262 23 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.262 23 G C 0.961 175.872 174.900 0.017 0.000 1.153 23 G CA 0.327 45.383 45.100 -0.072 0.000 0.954 23 G HN 1.066 nan 8.290 nan 0.000 0.552 24 S N -0.242 115.476 115.700 0.030 0.000 2.548 24 S HA 0.479 4.949 4.470 -0.000 0.000 0.215 24 S C 0.905 175.533 174.600 0.048 0.000 0.976 24 S CA 1.104 59.328 58.200 0.040 0.000 0.908 24 S CB 0.404 63.622 63.200 0.029 0.000 0.781 24 S HN 1.502 nan 8.310 nan 0.000 0.519 25 L N 2.729 123.996 121.223 0.072 0.000 2.315 25 L HA 0.432 4.772 4.340 -0.000 0.000 0.283 25 L C -0.296 176.589 176.870 0.025 0.000 1.089 25 L CA -0.433 54.436 54.840 0.048 0.000 0.833 25 L CB 0.268 42.367 42.059 0.066 0.000 1.170 25 L HN 0.233 nan 8.230 nan 0.000 0.442 26 L N 6.529 127.754 121.223 0.003 0.000 2.376 26 L HA 0.238 4.578 4.340 -0.000 0.000 0.250 26 L C 1.641 178.464 176.870 -0.077 0.000 1.335 26 L CA 0.019 54.860 54.840 0.002 0.000 1.214 26 L CB -0.645 41.431 42.059 0.029 0.000 1.395 26 L HN 0.784 nan 8.230 nan 0.000 0.424 27 R N 1.670 122.057 120.500 -0.188 0.000 2.070 27 R HA -0.033 4.307 4.340 -0.000 0.000 0.232 27 R C -0.011 175.935 176.300 -0.589 0.000 1.138 27 R CA 1.346 57.135 56.100 -0.519 0.000 0.936 27 R CB 0.199 29.954 30.300 -0.909 0.000 0.839 27 R HN 0.226 nan 8.270 nan 0.000 0.429 28 F N -0.345 119.633 119.950 0.046 0.000 2.436 28 F HA 0.307 4.834 4.527 0.000 0.000 0.340 28 F C 0.425 176.257 175.800 0.053 0.000 1.113 28 F CA -0.849 57.176 58.000 0.041 0.000 1.022 28 F CB 1.780 40.806 39.000 0.044 0.000 1.128 28 F HN -0.053 nan 8.300 nan 0.000 0.466 29 N N 0.481 119.313 118.700 0.221 0.000 2.184 29 N HA 0.161 4.901 4.740 -0.000 0.000 0.206 29 N C 1.117 176.704 175.510 0.128 0.000 1.151 29 N CA 0.044 53.181 53.050 0.146 0.000 0.878 29 N CB 0.780 39.326 38.487 0.098 0.000 1.014 29 N HN 0.788 nan 8.380 nan 0.000 0.512 30 G N 0.312 109.192 108.800 0.134 0.000 4.098 30 G HA2 0.254 4.214 3.960 -0.000 0.000 0.300 30 G HA3 0.254 4.214 3.960 -0.000 0.000 0.300 30 G C -0.452 174.501 174.900 0.088 0.000 1.187 30 G CA -0.158 44.997 45.100 0.093 0.000 0.964 30 G HN -0.028 nan 8.290 nan 0.000 0.559 31 V N 0.950 120.932 119.914 0.114 0.000 2.408 31 V HA 0.255 4.375 4.120 -0.000 0.000 0.267 31 V C -0.032 176.129 176.094 0.112 0.000 1.047 31 V CA -0.756 61.606 62.300 0.103 0.000 0.937 31 V CB 1.239 33.141 31.823 0.131 0.000 0.999 31 V HN 0.361 nan 8.190 nan 0.000 0.472 32 E N 4.766 125.027 120.200 0.101 0.000 2.167 32 E HA 0.315 4.665 4.350 -0.000 0.000 0.284 32 E C 0.520 177.201 176.600 0.135 0.000 1.016 32 E CA -0.117 56.365 56.400 0.136 0.000 0.817 32 E CB 0.738 30.518 29.700 0.132 0.000 1.080 32 E HN 0.497 nan 8.360 nan 0.000 0.397 33 R N 3.954 124.548 120.500 0.155 0.000 2.509 33 R HA 0.303 4.643 4.340 -0.000 0.000 0.300 33 R C -0.219 176.177 176.300 0.159 0.000 0.985 33 R CA -0.158 56.027 56.100 0.142 0.000 1.092 33 R CB 0.327 30.708 30.300 0.135 0.000 1.237 33 R HN 0.378 nan 8.270 nan 0.000 0.546 34 L N 2.336 123.689 121.223 0.217 0.000 2.298 34 L HA 0.459 4.799 4.340 -0.000 0.000 0.284 34 L C -0.603 176.434 176.870 0.279 0.000 1.013 34 L CA -0.823 54.174 54.840 0.262 0.000 0.824 34 L CB 1.688 43.927 42.059 0.300 0.000 1.221 34 L HN -0.068 nan 8.230 nan 0.000 0.418 35 I N 4.694 125.375 120.570 0.185 0.000 2.328 35 I HA 0.378 4.548 4.170 -0.000 0.000 0.287 35 I C -2.363 173.819 176.117 0.109 0.000 1.012 35 I CA -2.591 58.776 61.300 0.112 0.000 1.195 35 I CB 1.105 39.148 38.000 0.071 0.000 1.350 35 I HN 0.218 nan 8.210 nan 0.000 0.464 36 P HA 0.299 nan 4.420 nan 0.000 0.286 36 P C -0.575 176.732 177.300 0.012 0.000 1.269 36 P CA -0.335 62.800 63.100 0.059 0.000 0.787 36 P CB 1.314 33.013 31.700 -0.003 0.000 0.920 37 V N 3.709 123.634 119.914 0.020 0.000 2.349 37 V HA 0.641 4.761 4.120 -0.000 0.000 0.284 37 V C 0.833 176.917 176.094 -0.016 0.000 1.014 37 V CA 0.357 62.653 62.300 -0.006 0.000 0.826 37 V CB 0.327 32.150 31.823 -0.001 0.000 1.009 37 V HN 0.998 nan 8.190 nan 0.000 0.431 38 G N 5.400 114.184 108.800 -0.026 0.000 2.512 38 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.254 38 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.254 38 G C -0.019 174.873 174.900 -0.014 0.000 1.199 38 G CA 0.454 45.538 45.100 -0.027 0.000 0.941 38 G HN 1.118 nan 8.290 nan 0.000 0.569 39 D N -0.561 119.832 120.400 -0.011 0.000 2.620 39 D HA 0.198 4.838 4.640 -0.000 0.000 0.260 39 D C 0.687 176.992 176.300 0.009 0.000 1.367 39 D CA 0.569 54.573 54.000 0.006 0.000 0.805 39 D CB -1.188 39.614 40.800 0.003 0.000 1.096 39 D HN 0.905 nan 8.370 nan 0.000 0.488 40 N N -1.378 117.320 118.700 -0.003 0.000 2.082 40 N HA 0.085 4.825 4.740 -0.000 0.000 0.228 40 N C -0.722 174.784 175.510 -0.006 0.000 1.341 40 N CA -0.446 52.597 53.050 -0.011 0.000 0.873 40 N CB 0.967 39.427 38.487 -0.046 0.000 1.137 40 N HN -0.136 nan 8.380 nan 0.000 0.505 41 T N 0.843 115.403 114.554 0.011 0.000 2.952 41 T HA 0.435 4.785 4.350 -0.000 0.000 0.305 41 T C -1.298 173.446 174.700 0.072 0.000 1.064 41 T CA -0.454 61.663 62.100 0.027 0.000 1.008 41 T CB 2.850 71.709 68.868 -0.015 0.000 1.078 41 T HN -0.087 nan 8.240 nan 0.000 0.459 42 V N 2.847 122.825 119.914 0.107 0.000 2.686 42 V HA 0.545 4.665 4.120 -0.000 0.000 0.306 42 V C -0.660 175.519 176.094 0.142 0.000 1.065 42 V CA -0.776 61.610 62.300 0.143 0.000 0.894 42 V CB 2.185 34.113 31.823 0.176 0.000 1.004 42 V HN 0.751 nan 8.190 nan 0.000 0.424 43 V N 3.608 123.604 119.914 0.138 0.000 2.357 43 V HA 0.684 4.804 4.120 -0.000 0.000 0.284 43 V C 0.726 176.898 176.094 0.129 0.000 1.018 43 V CA -0.327 62.051 62.300 0.131 0.000 0.841 43 V CB 1.622 33.510 31.823 0.107 0.000 0.991 43 V HN 0.961 nan 8.190 nan 0.000 0.437 44 G N 5.379 114.255 108.800 0.127 0.000 2.322 44 G HA2 0.720 4.680 3.960 -0.000 0.000 0.309 44 G HA3 0.720 4.680 3.960 -0.000 0.000 0.309 44 G C -0.775 174.184 174.900 0.098 0.000 1.121 44 G CA -0.383 44.789 45.100 0.120 0.000 0.886 44 G HN 0.615 nan 8.290 nan 0.000 0.447 45 I N 1.775 122.404 120.570 0.098 0.000 2.498 45 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 45 I C 0.141 176.316 176.117 0.097 0.000 1.032 45 I CA -0.703 60.645 61.300 0.081 0.000 1.073 45 I CB 2.417 40.462 38.000 0.075 0.000 1.251 45 I HN 0.581 nan 8.210 nan 0.000 0.426 46 S N 3.357 119.113 115.700 0.093 0.000 2.634 46 S HA 1.011 5.481 4.470 -0.000 0.000 0.296 46 S C -0.051 174.628 174.600 0.131 0.000 1.104 46 S CA -0.155 58.118 58.200 0.121 0.000 0.920 46 S CB 2.288 65.570 63.200 0.136 0.000 1.111 46 S HN 1.286 nan 8.310 nan 0.000 0.493 47 G N 0.979 109.876 108.800 0.162 0.000 2.418 47 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.206 47 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.206 47 G C -0.958 174.050 174.900 0.181 0.000 1.202 47 G CA -0.155 45.070 45.100 0.208 0.000 1.061 47 G HN 1.089 nan 8.290 nan 0.000 0.563 48 D N 0.666 121.187 120.400 0.202 0.000 2.450 48 D HA 0.342 4.982 4.640 -0.000 0.000 0.247 48 D C 1.939 178.313 176.300 0.123 0.000 1.162 48 D CA -0.282 53.798 54.000 0.133 0.000 0.879 48 D CB 0.286 41.164 40.800 0.131 0.000 1.163 48 D HN 0.339 nan 8.370 nan 0.000 0.472 49 I N 2.797 123.435 120.570 0.113 0.000 2.315 49 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 49 I C 2.381 178.548 176.117 0.084 0.000 1.117 49 I CA 0.956 62.319 61.300 0.104 0.000 1.404 49 I CB -1.489 36.580 38.000 0.114 0.000 1.071 49 I HN 0.563 nan 8.210 nan 0.000 0.419 50 S N 0.569 116.316 115.700 0.078 0.000 2.382 50 S HA -0.186 4.284 4.470 -0.000 0.000 0.228 50 S C 1.605 176.260 174.600 0.091 0.000 1.027 50 S CA 1.326 59.566 58.200 0.068 0.000 0.991 50 S CB -0.375 62.857 63.200 0.053 0.000 0.823 50 S HN 0.340 nan 8.310 nan 0.000 0.469 51 D N 1.024 121.482 120.400 0.097 0.000 2.183 51 D HA 0.018 4.658 4.640 -0.000 0.000 0.203 51 D C 1.835 178.223 176.300 0.147 0.000 0.969 51 D CA 0.977 55.048 54.000 0.118 0.000 0.842 51 D CB -0.365 40.502 40.800 0.112 0.000 0.957 51 D HN 0.484 nan 8.370 nan 0.000 0.484 52 M N 0.348 120.017 119.600 0.116 0.000 2.086 52 M HA -0.213 4.267 4.480 -0.000 0.000 0.261 52 M C 1.860 178.212 176.300 0.087 0.000 1.067 52 M CA 1.488 56.846 55.300 0.098 0.000 1.116 52 M CB -0.003 32.651 32.600 0.090 0.000 1.348 52 M HN -0.102 nan 8.290 nan 0.000 0.407 53 Q N -1.197 118.652 119.800 0.082 0.000 2.181 53 Q HA -0.282 4.058 4.340 -0.000 0.000 0.205 53 Q C 1.884 177.923 176.000 0.065 0.000 0.980 53 Q CA 2.055 57.893 55.803 0.058 0.000 0.862 53 Q CB -0.515 28.250 28.738 0.044 0.000 0.905 53 Q HN 0.715 nan 8.270 nan 0.000 0.429 54 H N 0.617 119.701 119.070 0.022 0.000 2.326 54 H HA -0.034 4.522 4.556 0.000 0.000 0.301 54 H C 1.783 177.127 175.328 0.026 0.000 1.081 54 H CA 1.528 57.589 56.048 0.022 0.000 1.334 54 H CB -0.062 29.714 29.762 0.022 0.000 1.385 54 H HN 0.130 nan 8.280 nan 0.000 0.504 55 I N 0.393 120.971 120.570 0.012 0.000 2.361 55 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 55 I C 2.387 178.480 176.117 -0.041 0.000 1.133 55 I CA 1.278 62.563 61.300 -0.025 0.000 1.413 55 I CB -0.287 37.741 38.000 0.046 0.000 1.073 55 I HN 0.463 nan 8.210 nan 0.000 0.424 56 E N 0.753 120.939 120.200 -0.022 0.000 2.031 56 E HA -0.272 4.078 4.350 -0.000 0.000 0.193 56 E C 2.338 178.908 176.600 -0.050 0.000 0.994 56 E CA 1.159 57.548 56.400 -0.018 0.000 0.800 56 E CB -0.056 29.641 29.700 -0.004 0.000 0.752 56 E HN 0.328 nan 8.360 nan 0.000 0.447 57 R N 0.592 121.041 120.500 -0.085 0.000 2.096 57 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 57 R C 2.451 178.686 176.300 -0.109 0.000 1.127 57 R CA 0.904 56.945 56.100 -0.097 0.000 0.968 57 R CB -0.155 30.078 30.300 -0.112 0.000 0.861 57 R HN 0.172 nan 8.270 nan 0.000 0.440 58 L N 0.481 121.614 121.223 -0.149 0.000 2.046 58 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 58 L C 2.419 179.285 176.870 -0.007 0.000 1.077 58 L CA 1.230 56.034 54.840 -0.060 0.000 0.747 58 L CB -0.432 41.622 42.059 -0.009 0.000 0.896 58 L HN 0.295 nan 8.230 nan 0.000 0.432 59 L N -0.375 120.847 121.223 -0.002 0.000 2.046 59 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 59 L C 2.671 179.509 176.870 -0.055 0.000 1.077 59 L CA 1.414 56.249 54.840 -0.008 0.000 0.747 59 L CB -0.430 41.635 42.059 0.010 0.000 0.896 59 L HN 0.218 nan 8.230 nan 0.000 0.432 60 K N -0.127 120.238 120.400 -0.058 0.000 2.057 60 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 60 K C 1.685 178.227 176.600 -0.097 0.000 1.049 60 K CA 1.552 57.796 56.287 -0.071 0.000 0.931 60 K CB -0.201 32.262 32.500 -0.061 0.000 0.714 60 K HN 0.273 nan 8.250 nan 0.000 0.440 61 D N 1.152 121.495 120.400 -0.095 0.000 2.178 61 D HA -0.148 4.492 4.640 -0.000 0.000 0.201 61 D C 1.838 178.037 176.300 -0.167 0.000 0.980 61 D CA 0.694 54.624 54.000 -0.116 0.000 0.842 61 D CB -0.148 40.603 40.800 -0.081 0.000 0.948 61 D HN 0.116 nan 8.370 nan 0.000 0.472 62 L N 0.410 121.527 121.223 -0.177 0.000 2.046 62 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 62 L C 2.270 179.019 176.870 -0.201 0.000 1.077 62 L CA 0.835 55.530 54.840 -0.242 0.000 0.747 62 L CB -0.050 41.839 42.059 -0.282 0.000 0.896 62 L HN -0.053 nan 8.230 nan 0.000 0.432 63 V N -0.559 119.258 119.914 -0.161 0.000 2.237 63 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 63 V C 2.523 178.494 176.094 -0.205 0.000 1.046 63 V CA 2.416 64.629 62.300 -0.145 0.000 1.007 63 V CB -0.843 30.915 31.823 -0.108 0.000 0.638 63 V HN 0.490 nan 8.190 nan 0.000 0.445 64 T N -0.553 113.857 114.554 -0.240 0.000 2.653 64 T HA -0.300 4.050 4.350 -0.000 0.000 0.268 64 T C 1.910 176.194 174.700 -0.693 0.000 1.035 64 T CA 2.142 64.017 62.100 -0.376 0.000 1.154 64 T CB -0.267 68.410 68.868 -0.317 0.000 0.862 64 T HN 0.501 nan 8.240 nan 0.000 0.441 65 E N 1.045 120.913 120.200 -0.553 0.000 2.077 65 E HA -0.104 4.246 4.350 -0.000 0.000 0.193 65 E C 2.045 178.455 176.600 -0.317 0.000 0.989 65 E CA 1.035 57.121 56.400 -0.524 0.000 0.800 65 E CB -0.318 29.236 29.700 -0.243 0.000 0.746 65 E HN 0.430 nan 8.360 nan 0.000 0.452 66 N N -0.532 118.032 118.700 -0.228 0.000 2.364 66 N HA -0.108 4.632 4.740 -0.000 0.000 0.183 66 N C 1.330 176.781 175.510 -0.097 0.000 1.022 66 N CA 1.214 54.188 53.050 -0.127 0.000 0.883 66 N CB -0.116 38.313 38.487 -0.098 0.000 0.965 66 N HN 0.221 nan 8.380 nan 0.000 0.438 67 A N -0.577 122.147 122.820 -0.160 0.000 1.930 67 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 67 A C 0.694 178.301 177.584 0.038 0.000 1.176 67 A CA 0.475 52.463 52.037 -0.082 0.000 0.632 67 A CB -0.820 18.111 19.000 -0.115 0.000 0.819 67 A HN 0.390 nan 8.150 nan 0.000 0.445 68 Y N 1.123 121.407 120.300 -0.026 0.000 2.810 68 Y HA -0.009 4.541 4.550 -0.000 0.000 0.356 68 Y C 0.991 176.878 175.900 -0.021 0.000 1.199 68 Y CA -0.602 57.484 58.100 -0.023 0.000 1.280 68 Y CB -1.937 36.507 38.460 -0.026 0.000 1.235 68 Y HN 0.271 nan 8.280 nan 0.000 0.474 69 L N -0.874 120.356 121.223 0.011 0.000 4.571 69 L HA -0.328 4.012 4.340 -0.000 0.000 0.547 69 L C 1.116 177.992 176.870 0.010 0.000 0.909 69 L CA 0.563 55.409 54.840 0.010 0.000 0.901 69 L CB -1.539 40.528 42.059 0.013 0.000 1.881 69 L HN 0.406 nan 8.230 nan 0.000 0.984 70 A N -0.259 122.565 122.820 0.006 0.000 2.526 70 A HA 0.393 4.713 4.320 -0.000 0.000 0.287 70 A C 1.000 178.581 177.584 -0.004 0.000 1.232 70 A CA 1.108 53.145 52.037 -0.000 0.000 0.900 70 A CB -0.064 18.931 19.000 -0.008 0.000 1.077 70 A HN 0.660 nan 8.150 nan 0.000 0.535 71 A N 2.431 125.279 122.820 0.047 0.000 1.766 71 A HA 0.633 4.953 4.320 -0.000 0.000 0.172 71 A C 1.301 178.915 177.584 0.051 0.000 1.489 71 A CA 0.940 52.992 52.037 0.024 0.000 1.662 71 A CB -1.122 17.872 19.000 -0.010 0.000 1.591 71 A HN 2.314 nan 8.150 nan 0.000 0.804 75 E N 2.577 122.451 120.200 -0.542 0.000 2.283 75 E HA 0.317 4.667 4.350 -0.000 0.000 0.267 75 E C -1.880 174.394 176.600 -0.543 0.000 1.045 75 E CA -1.736 54.215 56.400 -0.749 0.000 0.884 75 E CB 1.765 30.598 29.700 -1.446 0.000 1.106 75 E HN 0.253 nan 8.360 nan 0.000 0.408 76 P HA -0.168 nan 4.420 nan 0.000 0.216 76 P C 1.403 178.196 177.300 -0.844 0.000 1.150 76 P CA 1.719 64.488 63.100 -0.552 0.000 0.837 76 P CB 0.210 31.589 31.700 -0.535 0.000 0.786 77 S N -2.123 113.005 115.700 -0.954 0.000 2.399 77 S HA -0.215 4.255 4.470 -0.000 0.000 0.231 77 S C 1.824 176.413 174.600 -0.019 0.000 1.022 77 S CA 1.120 58.950 58.200 -0.617 0.000 0.983 77 S CB -1.684 61.379 63.200 -0.228 0.000 0.803 77 S HN 0.040 nan 8.310 nan 0.000 0.480 78 Y N 1.856 122.081 120.300 -0.125 0.000 2.163 78 Y HA 0.156 4.706 4.550 -0.000 0.000 0.288 78 Y C 2.368 178.278 175.900 0.017 0.000 1.136 78 Y CA -0.360 57.720 58.100 -0.033 0.000 1.147 78 Y CB -1.201 37.223 38.460 -0.059 0.000 0.987 78 Y HN 0.259 nan 8.280 nan 0.000 0.509 79 I N -1.110 119.541 120.570 0.134 0.000 2.286 79 I HA -0.328 3.842 4.170 -0.000 0.000 0.248 79 I C 2.344 178.571 176.117 0.183 0.000 1.115 79 I CA 1.551 62.929 61.300 0.131 0.000 1.392 79 I CB -0.484 37.547 38.000 0.051 0.000 1.065 79 I HN 0.080 nan 8.210 nan 0.000 0.418 80 F N 1.934 121.896 119.950 0.020 0.000 2.084 80 F HA -0.223 4.304 4.527 -0.000 0.000 0.296 80 F C 2.497 178.368 175.800 0.118 0.000 1.111 80 F CA 1.829 59.888 58.000 0.097 0.000 1.224 80 F CB -0.180 38.949 39.000 0.215 0.000 0.991 80 F HN -0.080 nan 8.300 nan 0.000 0.471 81 E N -0.459 119.923 120.200 0.304 0.000 2.130 81 E HA -0.303 4.047 4.350 -0.000 0.000 0.196 81 E C 1.998 178.626 176.600 0.046 0.000 0.998 81 E CA 1.827 58.337 56.400 0.183 0.000 0.806 81 E CB -0.774 29.067 29.700 0.235 0.000 0.738 81 E HN 0.636 nan 8.360 nan 0.000 0.459 82 Y N 0.327 120.608 120.300 -0.033 0.000 2.109 82 Y HA -0.113 4.437 4.550 0.000 0.000 0.285 82 Y C 1.899 177.736 175.900 -0.105 0.000 1.131 82 Y CA 1.778 59.848 58.100 -0.051 0.000 1.121 82 Y CB -0.497 37.948 38.460 -0.025 0.000 0.987 82 Y HN 0.029 nan 8.280 nan 0.000 0.495 83 L N -0.081 120.976 121.223 -0.276 0.000 2.042 83 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 83 L C 2.773 179.389 176.870 -0.423 0.000 1.076 83 L CA 1.300 55.903 54.840 -0.396 0.000 0.749 83 L CB -1.087 40.830 42.059 -0.235 0.000 0.893 83 L HN 0.384 nan 8.230 nan 0.000 0.432 84 A N -0.488 122.011 122.820 -0.534 0.000 1.902 84 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 84 A C 2.351 179.795 177.584 -0.233 0.000 1.181 84 A CA 2.335 54.090 52.037 -0.470 0.000 0.623 84 A CB -0.886 17.737 19.000 -0.628 0.000 0.818 84 A HN 0.389 nan 8.150 nan 0.000 0.443 85 T N -0.261 114.168 114.554 -0.208 0.000 2.652 85 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 85 T C 1.905 176.532 174.700 -0.121 0.000 1.039 85 T CA 1.729 63.764 62.100 -0.109 0.000 1.153 85 T CB -0.538 68.277 68.868 -0.087 0.000 0.863 85 T HN 0.156 nan 8.240 nan 0.000 0.428 86 V N 1.896 121.649 119.914 -0.268 0.000 2.287 86 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 86 V C 2.645 178.654 176.094 -0.142 0.000 1.053 86 V CA 1.542 63.702 62.300 -0.234 0.000 1.027 86 V CB -0.612 30.996 31.823 -0.358 0.000 0.646 86 V HN 0.427 nan 8.190 nan 0.000 0.447 87 M N -1.118 118.390 119.600 -0.154 0.000 2.082 87 M HA -0.243 4.237 4.480 -0.000 0.000 0.258 87 M C 2.194 178.461 176.300 -0.054 0.000 1.069 87 M CA 2.000 57.232 55.300 -0.113 0.000 1.102 87 M CB -1.393 31.121 32.600 -0.144 0.000 1.336 87 M HN 0.498 nan 8.290 nan 0.000 0.404 88 Y N 0.875 121.094 120.300 -0.136 0.000 2.200 88 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 88 Y C 2.550 178.403 175.900 -0.078 0.000 1.137 88 Y CA 1.698 59.740 58.100 -0.097 0.000 1.163 88 Y CB -0.073 38.339 38.460 -0.079 0.000 0.988 88 Y HN 0.332 nan 8.280 nan 0.000 0.518 89 Q N -0.426 119.330 119.800 -0.073 0.000 2.084 89 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 89 Q C 2.240 178.142 176.000 -0.165 0.000 0.978 89 Q CA 1.231 56.959 55.803 -0.125 0.000 0.844 89 Q CB -0.082 28.626 28.738 -0.050 0.000 0.898 89 Q HN 0.321 nan 8.270 nan 0.000 0.426 90 R N 1.038 121.457 120.500 -0.136 0.000 2.092 90 R HA -0.075 4.265 4.340 -0.000 0.000 0.231 90 R C 0.980 177.189 176.300 -0.150 0.000 1.119 90 R CA 0.826 56.854 56.100 -0.121 0.000 0.970 90 R CB -0.538 29.705 30.300 -0.095 0.000 0.864 90 R HN 0.205 nan 8.270 nan 0.000 0.440 91 R N 1.511 121.888 120.500 -0.206 0.000 2.605 91 R HA 0.084 4.424 4.340 -0.000 0.000 0.271 91 R C 0.219 176.367 176.300 -0.253 0.000 1.418 91 R CA 0.351 56.321 56.100 -0.217 0.000 1.102 91 R CB -0.046 30.120 30.300 -0.223 0.000 1.131 91 R HN -0.147 nan 8.270 nan 0.000 0.554 92 M N 2.289 121.842 119.600 -0.079 0.000 2.738 92 M HA 0.148 4.628 4.480 -0.000 0.000 0.295 92 M C -0.251 176.036 176.300 -0.023 0.000 1.266 92 M CA 0.214 55.484 55.300 -0.049 0.000 0.985 92 M CB -0.820 31.762 32.600 -0.030 0.000 1.365 92 M HN 0.762 nan 8.290 nan 0.000 0.492 93 N N 1.894 120.573 118.700 -0.035 0.000 2.752 93 N HA 0.214 4.954 4.740 -0.000 0.000 0.260 93 N C -2.826 172.672 175.510 -0.021 0.000 1.562 93 N CA -1.066 51.978 53.050 -0.010 0.000 0.788 93 N CB 1.915 40.388 38.487 -0.023 0.000 1.192 93 N HN -0.015 nan 8.380 nan 0.000 0.503 94 P HA 0.088 nan 4.420 nan 0.000 0.272 94 P C -0.480 176.830 177.300 0.017 0.000 1.230 94 P CA -0.227 62.841 63.100 -0.053 0.000 0.788 94 P CB 1.606 33.208 31.700 -0.164 0.000 0.949 95 L N 2.259 123.468 121.223 -0.024 0.000 2.268 95 L HA 0.225 4.565 4.340 -0.000 0.000 0.289 95 L C 0.947 177.846 176.870 0.047 0.000 1.064 95 L CA -0.511 54.346 54.840 0.028 0.000 0.824 95 L CB 0.274 42.333 42.059 -0.002 0.000 1.202 95 L HN 0.485 nan 8.230 nan 0.000 0.433 96 W N 5.665 126.951 121.300 -0.023 0.000 1.224 96 W HA 0.069 4.729 4.660 -0.000 0.000 0.503 96 W C -0.456 176.062 176.519 -0.000 0.000 0.592 96 W CA -0.023 57.316 57.345 -0.010 0.000 2.414 96 W CB -0.205 29.253 29.460 -0.003 0.000 1.352 96 W HN 0.646 nan 8.180 nan 0.000 0.226 97 N N 0.827 119.549 118.700 0.036 0.000 2.509 97 N HA 0.689 5.429 4.740 -0.000 0.000 0.280 97 N C -1.300 174.170 175.510 -0.067 0.000 1.306 97 N CA -0.771 52.299 53.050 0.033 0.000 0.782 97 N CB 1.634 40.137 38.487 0.027 0.000 1.493 97 N HN -0.023 nan 8.380 nan 0.000 0.498 98 A N 0.829 123.618 122.820 -0.052 0.000 2.335 98 A HA 0.747 5.067 4.320 -0.000 0.000 0.304 98 A C -1.135 176.351 177.584 -0.164 0.000 1.118 98 A CA -0.404 51.536 52.037 -0.162 0.000 0.757 98 A CB 0.180 19.198 19.000 0.029 0.000 1.188 98 A HN 0.604 nan 8.150 nan 0.000 0.460 99 I N 2.377 122.747 120.570 -0.334 0.000 2.569 99 I HA 0.515 4.685 4.170 -0.000 0.000 0.296 99 I C -0.777 175.274 176.117 -0.110 0.000 1.028 99 I CA -0.562 60.644 61.300 -0.157 0.000 1.082 99 I CB 2.236 40.165 38.000 -0.119 0.000 1.264 99 I HN 0.508 nan 8.210 nan 0.000 0.429 100 I N 5.463 126.069 120.570 0.060 0.000 2.466 100 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 100 I C -0.851 175.382 176.117 0.194 0.000 1.026 100 I CA -0.865 60.527 61.300 0.153 0.000 1.078 100 I CB 2.247 40.350 38.000 0.172 0.000 1.249 100 I HN 0.145 nan 8.210 nan 0.000 0.429 101 V N 5.748 125.836 119.914 0.290 0.000 2.347 101 V HA 0.678 4.798 4.120 -0.000 0.000 0.280 101 V C 0.172 176.471 176.094 0.341 0.000 1.021 101 V CA -0.357 62.151 62.300 0.346 0.000 0.847 101 V CB 1.371 33.531 31.823 0.562 0.000 0.990 101 V HN 0.808 nan 8.190 nan 0.000 0.444 102 A N 3.943 126.912 122.820 0.247 0.000 2.355 102 A HA 1.031 5.351 4.320 -0.000 0.000 0.317 102 A C 0.122 177.813 177.584 0.178 0.000 1.094 102 A CA 0.099 52.263 52.037 0.211 0.000 0.764 102 A CB 1.797 20.881 19.000 0.139 0.000 1.230 102 A HN 1.321 nan 8.150 nan 0.000 0.448 103 G N -0.670 108.236 108.800 0.177 0.000 2.342 103 G HA2 0.535 4.495 3.960 -0.000 0.000 0.297 103 G HA3 0.535 4.495 3.960 -0.000 0.000 0.297 103 G C -1.888 173.056 174.900 0.073 0.000 1.313 103 G CA -0.229 44.927 45.100 0.093 0.000 0.830 103 G HN 1.202 nan 8.290 nan 0.000 0.506 104 V N 1.424 121.345 119.914 0.013 0.000 2.448 104 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 104 V C 0.778 176.848 176.094 -0.040 0.000 1.025 104 V CA -0.634 61.661 62.300 -0.008 0.000 0.859 104 V CB 1.510 33.318 31.823 -0.025 0.000 0.988 104 V HN 0.768 nan 8.190 nan 0.000 0.431 105 Q N 3.620 123.399 119.800 -0.035 0.000 1.965 105 Q HA -0.070 4.270 4.340 -0.000 0.000 0.200 105 Q C 2.168 178.125 176.000 -0.071 0.000 0.981 105 Q CA 1.885 57.640 55.803 -0.081 0.000 0.834 105 Q CB -0.464 28.246 28.738 -0.046 0.000 0.900 105 Q HN 0.992 nan 8.270 nan 0.000 0.426 106 G N 1.324 110.111 108.800 -0.022 0.000 2.509 106 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.218 106 G C 0.050 174.932 174.900 -0.029 0.000 1.124 106 G CA 0.162 45.248 45.100 -0.024 0.000 0.776 106 G HN 0.226 nan 8.290 nan 0.000 0.547 107 D N 0.827 121.216 120.400 -0.019 0.000 2.488 107 D HA 0.263 4.903 4.640 -0.000 0.000 0.238 107 D C 0.526 176.821 176.300 -0.009 0.000 1.138 107 D CA 0.362 54.353 54.000 -0.015 0.000 0.873 107 D CB 0.682 41.484 40.800 0.004 0.000 1.183 107 D HN 0.206 nan 8.370 nan 0.000 0.458 108 Q N 0.782 120.562 119.800 -0.034 0.000 2.340 108 Q HA 0.457 4.797 4.340 -0.000 0.000 0.249 108 Q C -0.725 175.294 176.000 0.033 0.000 0.957 108 Q CA -0.152 55.631 55.803 -0.034 0.000 0.882 108 Q CB 0.806 29.479 28.738 -0.108 0.000 1.235 108 Q HN 0.422 nan 8.270 nan 0.000 0.439 109 F N 2.433 122.329 119.950 -0.090 0.000 2.518 109 F HA 0.605 5.132 4.527 0.000 0.000 0.323 109 F C -1.745 174.006 175.800 -0.081 0.000 1.129 109 F CA -1.143 56.801 58.000 -0.093 0.000 0.920 109 F CB 1.068 40.013 39.000 -0.091 0.000 1.160 109 F HN 0.429 nan 8.300 nan 0.000 0.440 110 L N 7.169 128.003 121.223 -0.649 0.000 2.555 110 L HA 0.556 4.896 4.340 -0.000 0.000 0.264 110 L C -1.335 175.188 176.870 -0.578 0.000 0.972 110 L CA -0.176 54.433 54.840 -0.385 0.000 0.876 110 L CB 1.299 43.255 42.059 -0.171 0.000 1.216 110 L HN 0.769 nan 8.230 nan 0.000 0.415 111 R N 2.641 122.830 120.500 -0.519 0.000 2.740 111 R HA 0.530 4.870 4.340 -0.000 0.000 0.273 111 R C -1.979 174.321 176.300 -0.001 0.000 0.998 111 R CA -0.717 55.086 56.100 -0.495 0.000 0.900 111 R CB 2.084 31.617 30.300 -1.279 0.000 1.223 111 R HN 0.560 nan 8.270 nan 0.000 0.466 112 Y N 2.305 122.536 120.300 -0.114 0.000 2.468 112 Y HA 0.710 5.260 4.550 -0.000 0.000 0.342 112 Y C -1.566 174.330 175.900 -0.008 0.000 1.021 112 Y CA -0.678 57.372 58.100 -0.082 0.000 1.079 112 Y CB 1.968 40.182 38.460 -0.409 0.000 1.226 112 Y HN 0.328 nan 8.280 nan 0.000 0.460 113 V N 6.151 125.752 119.914 -0.522 0.000 2.891 113 V HA 0.443 4.563 4.120 -0.000 0.000 0.304 113 V C -1.763 173.909 176.094 -0.704 0.000 1.171 113 V CA -0.450 61.590 62.300 -0.434 0.000 0.943 113 V CB 1.801 33.423 31.823 -0.334 0.000 1.037 113 V HN 1.056 nan 8.190 nan 0.000 0.427 114 N N 4.556 122.989 118.700 -0.446 0.000 3.002 114 N HA 0.428 5.168 4.740 -0.000 0.000 0.331 114 N C 0.910 176.302 175.510 -0.197 0.000 1.384 114 N CA -0.310 52.544 53.050 -0.326 0.000 0.780 114 N CB 0.638 39.033 38.487 -0.153 0.000 1.492 114 N HN 0.705 nan 8.380 nan 0.000 0.608 115 L N -2.363 118.735 121.223 -0.210 0.000 2.349 115 L HA 0.143 4.483 4.340 -0.000 0.000 0.220 115 L C 0.738 177.488 176.870 -0.200 0.000 1.130 115 L CA 1.315 56.006 54.840 -0.247 0.000 0.791 115 L CB -0.486 41.300 42.059 -0.454 0.000 0.918 115 L HN 0.412 nan 8.230 nan 0.000 0.444 116 L N 0.538 121.685 121.223 -0.126 0.000 2.567 116 L HA 0.305 4.645 4.340 -0.000 0.000 0.225 116 L C 1.599 178.505 176.870 0.060 0.000 1.119 116 L CA 0.554 55.361 54.840 -0.055 0.000 0.871 116 L CB -0.159 41.891 42.059 -0.016 0.000 1.036 116 L HN 0.603 nan 8.230 nan 0.000 0.459 117 G N 0.293 109.120 108.800 0.044 0.000 2.157 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.248 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.248 117 G C 0.280 175.231 174.900 0.085 0.000 0.979 117 G CA 0.070 45.249 45.100 0.132 0.000 0.650 117 G HN 0.094 nan 8.290 nan 0.000 0.529 118 V N 1.742 121.707 119.914 0.085 0.000 2.715 118 V HA 0.604 4.724 4.120 -0.000 0.000 0.299 118 V C 0.969 177.125 176.094 0.104 0.000 1.054 118 V CA 0.927 63.301 62.300 0.123 0.000 1.077 118 V CB 1.261 33.203 31.823 0.198 0.000 0.972 118 V HN 1.007 nan 8.190 nan 0.000 0.484 119 T N 2.311 116.937 114.554 0.121 0.000 2.903 119 T HA 0.839 5.189 4.350 -0.000 0.000 0.299 119 T C -1.139 173.633 174.700 0.120 0.000 1.093 119 T CA -0.689 61.469 62.100 0.098 0.000 1.002 119 T CB 2.119 71.150 68.868 0.272 0.000 1.127 119 T HN 0.937 nan 8.240 nan 0.000 0.488 120 Y N -1.959 118.443 120.300 0.171 0.000 2.687 120 Y HA 0.785 5.335 4.550 -0.000 0.000 0.338 120 Y C -1.016 174.847 175.900 -0.061 0.000 1.189 120 Y CA -1.282 56.826 58.100 0.014 0.000 1.097 120 Y CB 0.624 39.063 38.460 -0.035 0.000 1.342 120 Y HN 0.767 nan 8.280 nan 0.000 0.461 121 S N 0.706 116.477 115.700 0.118 0.000 2.638 121 S HA 0.897 5.367 4.470 -0.000 0.000 0.302 121 S C -1.160 173.439 174.600 -0.002 0.000 1.096 121 S CA -0.416 57.766 58.200 -0.030 0.000 0.953 121 S CB 1.857 64.942 63.200 -0.191 0.000 1.107 121 S HN 0.949 nan 8.310 nan 0.000 0.503 122 S N 0.246 115.920 115.700 -0.043 0.000 2.614 122 S HA 0.403 4.873 4.470 -0.000 0.000 0.280 122 S C -2.643 171.927 174.600 -0.051 0.000 1.111 122 S CA -0.839 57.332 58.200 -0.048 0.000 0.847 122 S CB 0.819 63.993 63.200 -0.044 0.000 1.079 122 S HN 0.311 nan 8.310 nan 0.000 0.452 123 P HA 0.007 nan 4.420 nan 0.000 0.218 123 P C 0.379 177.670 177.300 -0.016 0.000 1.146 123 P CA 1.492 64.572 63.100 -0.034 0.000 0.813 123 P CB -0.033 31.651 31.700 -0.026 0.000 0.778 124 T N -3.441 111.105 114.554 -0.014 0.000 2.906 124 T HA 0.707 5.057 4.350 -0.000 0.000 0.295 124 T C -1.103 173.602 174.700 0.009 0.000 1.061 124 T CA -0.878 61.224 62.100 0.004 0.000 1.000 124 T CB 1.465 70.335 68.868 0.002 0.000 1.103 124 T HN -0.208 nan 8.240 nan 0.000 0.486 125 L N 0.947 122.191 121.223 0.035 0.000 2.565 125 L HA 0.785 5.125 4.340 -0.000 0.000 0.261 125 L C -0.698 176.223 176.870 0.084 0.000 0.932 125 L CA -1.041 53.839 54.840 0.067 0.000 0.878 125 L CB 2.059 44.188 42.059 0.116 0.000 1.333 125 L HN 1.152 nan 8.230 nan 0.000 0.409 126 A N 1.042 123.907 122.820 0.075 0.000 2.556 126 A HA 0.944 5.264 4.320 -0.000 0.000 0.294 126 A C -0.590 177.067 177.584 0.123 0.000 1.091 126 A CA -0.447 51.646 52.037 0.094 0.000 0.704 126 A CB 2.179 21.212 19.000 0.055 0.000 1.300 126 A HN 0.615 nan 8.150 nan 0.000 0.406 127 T N -1.390 113.265 114.554 0.168 0.000 2.932 127 T HA 0.735 5.085 4.350 -0.000 0.000 0.289 127 T C 0.922 175.713 174.700 0.151 0.000 1.039 127 T CA 0.530 62.756 62.100 0.211 0.000 1.024 127 T CB 1.123 70.154 68.868 0.272 0.000 1.090 127 T HN 2.662 nan 8.240 nan 0.000 0.496 128 G N 1.455 110.333 108.800 0.129 0.000 2.634 128 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.309 128 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.309 128 G C 0.482 175.449 174.900 0.112 0.000 1.265 128 G CA 0.736 45.901 45.100 0.109 0.000 0.998 128 G HN 0.768 nan 8.290 nan 0.000 0.551 129 F N 2.453 122.510 119.950 0.179 0.000 2.154 129 F HA -0.009 4.518 4.527 -0.000 0.000 0.301 129 F C 2.986 178.874 175.800 0.147 0.000 1.087 129 F CA 2.527 60.652 58.000 0.208 0.000 1.274 129 F CB -0.746 38.337 39.000 0.138 0.000 1.009 129 F HN 0.533 nan 8.300 nan 0.000 0.485 130 G N -0.915 108.051 108.800 0.275 0.000 2.448 130 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.219 130 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.219 130 G C 1.877 176.822 174.900 0.075 0.000 1.127 130 G CA 0.748 45.942 45.100 0.158 0.000 0.766 130 G HN 0.489 nan 8.290 nan 0.000 0.552 131 A N 0.472 123.284 122.820 -0.013 0.000 1.972 131 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 131 A C 2.073 179.520 177.584 -0.229 0.000 1.169 131 A CA 1.874 53.804 52.037 -0.179 0.000 0.635 131 A CB -0.508 18.291 19.000 -0.335 0.000 0.810 131 A HN 0.533 nan 8.150 nan 0.000 0.446 132 H N -1.821 117.279 119.070 0.050 0.000 2.465 132 H HA 0.249 4.805 4.556 0.000 0.000 0.289 132 H C 1.967 177.344 175.328 0.081 0.000 1.022 132 H CA 1.383 57.462 56.048 0.052 0.000 1.340 132 H CB 0.079 29.873 29.762 0.054 0.000 1.437 132 H HN 0.404 nan 8.280 nan 0.000 0.539 133 M N -0.888 118.847 119.600 0.226 0.000 2.730 133 M HA 0.263 4.743 4.480 -0.000 0.000 0.258 133 M C 2.309 178.662 176.300 0.089 0.000 1.279 133 M CA 0.667 56.060 55.300 0.156 0.000 1.183 133 M CB 0.408 33.112 32.600 0.174 0.000 1.291 133 M HN 0.282 nan 8.290 nan 0.000 0.518 134 A N 1.285 124.152 122.820 0.078 0.000 1.854 134 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 134 A C 1.837 179.436 177.584 0.025 0.000 1.192 134 A CA 1.573 53.635 52.037 0.042 0.000 0.611 134 A CB -0.812 18.212 19.000 0.039 0.000 0.832 134 A HN 0.404 nan 8.150 nan 0.000 0.442 135 N N 0.298 119.006 118.700 0.014 0.000 2.060 135 N HA -0.146 4.594 4.740 -0.000 0.000 0.195 135 N C -0.707 174.801 175.510 -0.003 0.000 1.028 135 N CA 2.096 55.142 53.050 -0.007 0.000 0.861 135 N CB -1.675 36.788 38.487 -0.039 0.000 1.029 135 N HN 0.309 nan 8.380 nan 0.000 0.428 136 P HA -0.092 nan 4.420 nan 0.000 0.215 136 P C 1.688 178.992 177.300 0.007 0.000 1.153 136 P CA 0.949 64.054 63.100 0.008 0.000 0.853 136 P CB 0.001 31.715 31.700 0.024 0.000 0.788 137 L N -1.595 119.636 121.223 0.013 0.000 2.007 137 L HA -0.127 4.213 4.340 -0.000 0.000 0.205 137 L C 2.497 179.370 176.870 0.007 0.000 1.073 137 L CA 1.324 56.170 54.840 0.010 0.000 0.744 137 L CB -1.199 40.868 42.059 0.013 0.000 0.898 137 L HN -0.083 nan 8.230 nan 0.000 0.435 138 L N -0.410 120.818 121.223 0.008 0.000 2.127 138 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 138 L C 2.670 179.543 176.870 0.005 0.000 1.089 138 L CA 1.264 56.109 54.840 0.009 0.000 0.757 138 L CB -0.601 41.466 42.059 0.013 0.000 0.899 138 L HN 0.237 nan 8.230 nan 0.000 0.434 139 R N 0.157 120.656 120.500 -0.002 0.000 2.237 139 R HA -0.101 4.239 4.340 -0.000 0.000 0.219 139 R C 2.003 178.300 176.300 -0.005 0.000 1.080 139 R CA 0.669 56.764 56.100 -0.008 0.000 0.995 139 R CB -0.072 30.218 30.300 -0.017 0.000 0.875 139 R HN 0.325 nan 8.270 nan 0.000 0.462 140 K N 0.003 120.402 120.400 -0.002 0.000 2.432 140 K HA 0.039 4.359 4.320 -0.000 0.000 0.196 140 K C 0.388 176.988 176.600 0.001 0.000 1.038 140 K CA 0.319 56.605 56.287 -0.002 0.000 0.986 140 K CB 0.462 32.961 32.500 -0.001 0.000 0.782 140 K HN -0.058 nan 8.250 nan 0.000 0.485 145 K N 0.930 121.349 120.400 0.032 0.000 2.444 145 K HA 0.225 4.545 4.320 -0.000 0.000 0.193 145 K C -0.023 176.601 176.600 0.039 0.000 1.024 145 K CA 0.626 56.931 56.287 0.030 0.000 1.077 145 K CB 0.470 32.981 32.500 0.019 0.000 0.833 145 K HN 0.172 nan 8.250 nan 0.000 0.517 146 T N 1.823 116.414 114.554 0.063 0.000 2.771 146 T HA 0.166 4.516 4.350 -0.000 0.000 0.281 146 T C 0.122 174.886 174.700 0.106 0.000 0.982 146 T CA -0.712 61.433 62.100 0.076 0.000 0.978 146 T CB 1.624 70.549 68.868 0.095 0.000 0.930 146 T HN 0.180 nan 8.240 nan 0.000 0.447 147 T N -0.741 113.833 114.554 0.033 0.000 2.943 147 T HA 0.391 4.741 4.350 -0.000 0.000 0.284 147 T C 1.692 176.265 174.700 -0.211 0.000 1.015 147 T CA -0.902 61.184 62.100 -0.024 0.000 1.042 147 T CB 0.865 69.715 68.868 -0.030 0.000 1.055 147 T HN 0.215 nan 8.240 nan 0.000 0.500 148 V N 1.250 120.906 119.914 -0.431 0.000 2.380 148 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 148 V C 2.729 178.618 176.094 -0.341 0.000 1.063 148 V CA 1.758 63.630 62.300 -0.714 0.000 1.055 148 V CB -1.548 29.935 31.823 -0.567 0.000 0.657 148 V HN 0.803 nan 8.190 nan 0.000 0.455 149 Q N 0.366 120.050 119.800 -0.193 0.000 2.046 149 Q HA -0.090 4.250 4.340 -0.000 0.000 0.200 149 Q C 2.322 178.269 176.000 -0.089 0.000 0.975 149 Q CA 1.875 57.610 55.803 -0.112 0.000 0.836 149 Q CB -0.873 27.823 28.738 -0.070 0.000 0.896 149 Q HN 0.524 nan 8.270 nan 0.000 0.428 150 V N 0.834 120.701 119.914 -0.079 0.000 2.261 150 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 150 V C 2.162 178.227 176.094 -0.048 0.000 1.047 150 V CA 1.870 64.142 62.300 -0.047 0.000 1.015 150 V CB -1.219 30.588 31.823 -0.027 0.000 0.642 150 V HN 0.456 nan 8.190 nan 0.000 0.446 151 A N -0.368 122.406 122.820 -0.076 0.000 1.851 151 A HA -0.317 4.003 4.320 -0.000 0.000 0.216 151 A C 2.282 179.837 177.584 -0.048 0.000 1.195 151 A CA 2.198 54.206 52.037 -0.048 0.000 0.622 151 A CB -0.715 18.249 19.000 -0.059 0.000 0.831 151 A HN 0.621 nan 8.150 nan 0.000 0.444 152 E N -0.491 119.652 120.200 -0.094 0.000 2.209 152 E HA -0.260 4.090 4.350 -0.000 0.000 0.196 152 E C 1.970 178.560 176.600 -0.015 0.000 0.993 152 E CA 1.375 57.746 56.400 -0.049 0.000 0.819 152 E CB -0.109 29.550 29.700 -0.069 0.000 0.745 152 E HN 0.780 nan 8.360 nan 0.000 0.477 153 E N -0.251 119.934 120.200 -0.024 0.000 2.047 153 E HA -0.196 4.154 4.350 -0.000 0.000 0.191 153 E C 1.939 178.538 176.600 -0.002 0.000 0.987 153 E CA 0.976 57.371 56.400 -0.008 0.000 0.799 153 E CB -0.137 29.555 29.700 -0.013 0.000 0.752 153 E HN 0.332 nan 8.360 nan 0.000 0.449 154 A N 1.510 124.327 122.820 -0.005 0.000 1.865 154 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 154 A C 2.126 179.708 177.584 -0.004 0.000 1.191 154 A CA 1.500 53.536 52.037 -0.001 0.000 0.623 154 A CB -0.655 18.348 19.000 0.004 0.000 0.826 154 A HN 0.323 nan 8.150 nan 0.000 0.444 155 I N 0.123 120.695 120.570 0.003 0.000 2.151 155 I HA -0.220 3.950 4.170 -0.000 0.000 0.243 155 I C 2.546 178.643 176.117 -0.034 0.000 1.080 155 I CA 1.421 62.720 61.300 -0.003 0.000 1.339 155 I CB -1.537 36.479 38.000 0.026 0.000 1.039 155 I HN 0.151 nan 8.210 nan 0.000 0.409 156 V N 1.418 121.334 119.914 0.005 0.000 2.407 156 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 156 V C 2.393 178.458 176.094 -0.049 0.000 1.055 156 V CA 2.060 64.367 62.300 0.012 0.000 1.049 156 V CB -0.954 30.924 31.823 0.091 0.000 0.662 156 V HN 0.548 nan 8.190 nan 0.000 0.455 157 N N 0.534 119.216 118.700 -0.029 0.000 2.188 157 N HA -0.161 4.579 4.740 -0.000 0.000 0.184 157 N C 1.908 177.384 175.510 -0.056 0.000 1.018 157 N CA 1.474 54.506 53.050 -0.031 0.000 0.858 157 N CB 0.018 38.501 38.487 -0.007 0.000 0.989 157 N HN 0.446 nan 8.380 nan 0.000 0.426 158 A N 1.685 124.471 122.820 -0.057 0.000 1.883 158 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 158 A C 2.260 179.776 177.584 -0.112 0.000 1.186 158 A CA 1.274 53.277 52.037 -0.056 0.000 0.624 158 A CB -0.461 18.516 19.000 -0.038 0.000 0.822 158 A HN 0.301 nan 8.150 nan 0.000 0.444 159 M N -0.799 118.673 119.600 -0.214 0.000 2.202 159 M HA -0.137 4.343 4.480 -0.000 0.000 0.262 159 M C 2.168 178.310 176.300 -0.263 0.000 1.063 159 M CA 1.807 56.893 55.300 -0.357 0.000 1.097 159 M CB -1.224 30.874 32.600 -0.837 0.000 1.382 159 M HN 0.617 nan 8.290 nan 0.000 0.413 160 R N 0.157 120.524 120.500 -0.221 0.000 2.066 160 R HA -0.083 4.257 4.340 -0.000 0.000 0.232 160 R C 2.100 178.218 176.300 -0.304 0.000 1.131 160 R CA 1.264 57.211 56.100 -0.256 0.000 0.955 160 R CB -0.135 30.020 30.300 -0.241 0.000 0.851 160 R HN 0.168 nan 8.270 nan 0.000 0.432 161 V N 1.871 121.708 119.914 -0.128 0.000 2.252 161 V HA -0.294 3.826 4.120 -0.000 0.000 0.249 161 V C 2.427 178.527 176.094 0.010 0.000 1.056 161 V CA 1.966 64.282 62.300 0.027 0.000 1.022 161 V CB -0.479 31.378 31.823 0.057 0.000 0.641 161 V HN 0.367 nan 8.190 nan 0.000 0.445 162 L N -1.351 119.855 121.223 -0.028 0.000 2.127 162 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 162 L C 2.485 179.339 176.870 -0.025 0.000 1.089 162 L CA 1.863 56.682 54.840 -0.035 0.000 0.757 162 L CB -0.730 41.317 42.059 -0.020 0.000 0.899 162 L HN 0.419 nan 8.230 nan 0.000 0.434 163 Y N -0.598 119.611 120.300 -0.152 0.000 2.373 163 Y HA -0.233 4.317 4.550 0.000 0.000 0.293 163 Y C 2.311 178.210 175.900 -0.003 0.000 1.129 163 Y CA 1.067 59.102 58.100 -0.109 0.000 1.226 163 Y CB -0.204 38.161 38.460 -0.160 0.000 1.000 163 Y HN 0.044 nan 8.280 nan 0.000 0.549 164 Y N 0.066 120.309 120.300 -0.095 0.000 2.184 164 Y HA -0.084 4.466 4.550 0.000 0.000 0.290 164 Y C 2.167 177.961 175.900 -0.177 0.000 1.129 164 Y CA 1.441 59.445 58.100 -0.161 0.000 1.144 164 Y CB -0.237 38.143 38.460 -0.134 0.000 0.995 164 Y HN -0.021 nan 8.280 nan 0.000 0.513 165 R N -0.435 120.059 120.500 -0.010 0.000 2.308 165 R HA 0.104 4.444 4.340 -0.000 0.000 0.202 165 R C -0.343 175.745 176.300 -0.354 0.000 0.898 165 R CA 0.170 56.190 56.100 -0.134 0.000 1.046 165 R CB -0.380 29.860 30.300 -0.099 0.000 1.026 165 R HN 0.162 nan 8.270 nan 0.000 0.512 166 D N 0.832 120.979 120.400 -0.421 0.000 2.359 166 D HA 0.258 4.898 4.640 -0.000 0.000 0.230 166 D C 0.509 176.648 176.300 -0.269 0.000 1.118 166 D CA -0.285 53.342 54.000 -0.622 0.000 0.844 166 D CB 1.506 41.986 40.800 -0.533 0.000 1.059 166 D HN 0.073 nan 8.370 nan 0.000 0.493 167 A N 4.931 127.639 122.820 -0.187 0.000 2.239 167 A HA -0.021 4.299 4.320 -0.000 0.000 0.209 167 A C 1.297 178.884 177.584 0.005 0.000 1.171 167 A CA 0.466 52.467 52.037 -0.059 0.000 0.768 167 A CB -0.014 18.978 19.000 -0.014 0.000 0.790 167 A HN 0.431 nan 8.150 nan 0.000 0.478 168 R N 0.225 120.741 120.500 0.026 0.000 2.629 168 R HA 0.154 4.494 4.340 -0.000 0.000 0.386 168 R C -0.138 176.223 176.300 0.102 0.000 1.071 168 R CA 0.530 56.681 56.100 0.086 0.000 1.104 168 R CB -0.074 30.308 30.300 0.137 0.000 1.370 168 R HN 0.542 nan 8.270 nan 0.000 0.574 169 S N -1.025 114.728 115.700 0.088 0.000 2.681 169 S HA 0.610 5.080 4.470 -0.000 0.000 0.299 169 S C 0.011 174.756 174.600 0.243 0.000 1.113 169 S CA -0.575 57.714 58.200 0.148 0.000 1.013 169 S CB 2.632 65.915 63.200 0.137 0.000 1.076 169 S HN 0.016 nan 8.310 nan 0.000 0.534 170 S N -0.687 115.157 115.700 0.240 0.000 2.648 170 S HA 0.471 4.941 4.470 -0.000 0.000 0.305 170 S C 0.733 175.356 174.600 0.039 0.000 1.094 170 S CA -0.906 57.421 58.200 0.212 0.000 0.983 170 S CB 1.656 64.939 63.200 0.138 0.000 1.101 170 S HN 0.849 nan 8.310 nan 0.000 0.514 171 R N 1.363 121.728 120.500 -0.226 0.000 2.161 171 R HA 0.136 4.476 4.340 -0.000 0.000 0.213 171 R C -0.402 175.827 176.300 -0.118 0.000 1.055 171 R CA 0.673 56.404 56.100 -0.615 0.000 0.996 171 R CB -0.177 29.731 30.300 -0.654 0.000 0.901 171 R HN 0.631 nan 8.270 nan 0.000 0.456 172 N N 0.221 118.927 118.700 0.010 0.000 2.499 172 N HA 0.258 4.998 4.740 -0.000 0.000 0.281 172 N C -0.955 174.692 175.510 0.227 0.000 1.098 172 N CA -0.291 52.809 53.050 0.084 0.000 0.979 172 N CB 1.040 39.547 38.487 0.033 0.000 1.121 172 N HN 0.116 nan 8.380 nan 0.000 0.466 173 F N -1.982 117.944 119.950 -0.040 0.000 2.745 173 F HA 0.764 5.291 4.527 0.000 0.000 0.316 173 F C -0.970 174.810 175.800 -0.032 0.000 1.155 173 F CA -1.074 56.912 58.000 -0.023 0.000 0.937 173 F CB 1.111 40.092 39.000 -0.031 0.000 1.361 173 F HN 0.193 nan 8.300 nan 0.000 0.472 174 S N 1.440 117.194 115.700 0.091 0.000 2.566 174 S HA 0.816 5.286 4.470 -0.000 0.000 0.298 174 S C -1.466 173.096 174.600 -0.064 0.000 1.083 174 S CA -0.751 57.367 58.200 -0.135 0.000 0.978 174 S CB 1.872 65.022 63.200 -0.084 0.000 1.073 174 S HN 0.832 nan 8.310 nan 0.000 0.491 175 L N 1.599 122.658 121.223 -0.273 0.000 2.445 175 L HA 0.900 5.240 4.340 -0.000 0.000 0.262 175 L C -1.393 175.268 176.870 -0.348 0.000 0.974 175 L CA -0.458 54.292 54.840 -0.150 0.000 0.822 175 L CB 1.668 43.736 42.059 0.014 0.000 1.339 175 L HN 0.814 nan 8.230 nan 0.000 0.409 176 A N 5.044 127.730 122.820 -0.224 0.000 2.449 176 A HA 0.830 5.150 4.320 -0.000 0.000 0.302 176 A C -1.423 176.158 177.584 -0.006 0.000 1.048 176 A CA -0.512 51.416 52.037 -0.182 0.000 0.708 176 A CB 1.499 20.384 19.000 -0.191 0.000 1.274 176 A HN 0.620 nan 8.150 nan 0.000 0.410 177 I N 1.526 122.122 120.570 0.044 0.000 2.509 177 I HA 0.446 4.616 4.170 -0.000 0.000 0.293 177 I C -1.289 174.906 176.117 0.131 0.000 1.020 177 I CA -0.581 60.788 61.300 0.116 0.000 1.088 177 I CB 2.078 40.142 38.000 0.107 0.000 1.267 177 I HN 0.458 nan 8.210 nan 0.000 0.430 178 I N 5.051 125.708 120.570 0.146 0.000 2.437 178 I HA 0.265 4.434 4.170 -0.000 0.000 0.279 178 I C -0.489 175.680 176.117 0.087 0.000 1.028 178 I CA -0.076 61.284 61.300 0.100 0.000 1.142 178 I CB 1.182 39.225 38.000 0.071 0.000 1.266 178 I HN 0.481 nan 8.210 nan 0.000 0.461 179 D N 5.595 126.059 120.400 0.107 0.000 2.256 179 D HA 0.181 4.821 4.640 -0.000 0.000 0.246 179 D C 0.882 177.208 176.300 0.044 0.000 1.042 179 D CA -0.498 53.565 54.000 0.104 0.000 0.841 179 D CB 1.827 42.743 40.800 0.195 0.000 1.223 179 D HN 0.617 nan 8.370 nan 0.000 0.470 180 K N 2.166 122.571 120.400 0.009 0.000 2.519 180 K HA -0.044 4.276 4.320 -0.000 0.000 0.196 180 K C 0.198 176.809 176.600 0.017 0.000 1.041 180 K CA 0.580 56.868 56.287 0.002 0.000 0.954 180 K CB 0.162 32.652 32.500 -0.017 0.000 0.774 180 K HN 0.194 nan 8.250 nan 0.000 0.480 184 L N 1.505 122.767 121.223 0.064 0.000 2.272 184 L HA 0.711 5.051 4.340 -0.000 0.000 0.289 184 L C -0.607 176.326 176.870 0.104 0.000 1.032 184 L CA -0.381 54.513 54.840 0.090 0.000 0.810 184 L CB 1.478 43.594 42.059 0.095 0.000 1.205 184 L HN 0.497 nan 8.230 nan 0.000 0.422 185 T N 5.157 119.776 114.554 0.108 0.000 2.770 185 T HA 0.355 4.705 4.350 -0.000 0.000 0.283 185 T C -0.888 173.891 174.700 0.132 0.000 0.988 185 T CA -0.097 62.065 62.100 0.103 0.000 0.957 185 T CB 0.837 69.740 68.868 0.060 0.000 0.930 185 T HN 0.356 nan 8.240 nan 0.000 0.443 186 F N 4.211 124.169 119.950 0.014 0.000 2.382 186 F HA 0.438 4.965 4.527 -0.000 0.000 0.361 186 F C -0.057 175.738 175.800 -0.007 0.000 1.109 186 F CA -1.069 56.938 58.000 0.012 0.000 1.031 186 F CB 0.701 39.708 39.000 0.012 0.000 1.234 186 F HN 0.311 nan 8.300 nan 0.000 0.445 187 K N 6.418 126.705 120.400 -0.189 0.000 2.253 187 K HA 0.369 4.689 4.320 -0.000 0.000 0.277 187 K C -0.474 176.024 176.600 -0.170 0.000 1.053 187 K CA -0.691 55.525 56.287 -0.118 0.000 0.892 187 K CB 1.701 34.108 32.500 -0.154 0.000 1.102 187 K HN 0.548 nan 8.250 nan 0.000 0.469 188 K N 1.503 121.903 120.400 -0.001 0.000 2.168 188 K HA 0.215 4.535 4.320 -0.000 0.000 0.239 188 K C -0.130 176.414 176.600 -0.093 0.000 0.999 188 K CA -0.838 55.454 56.287 0.009 0.000 0.900 188 K CB 0.880 33.471 32.500 0.151 0.000 1.111 188 K HN 0.526 nan 8.250 nan 0.000 0.452 189 N N -0.078 118.563 118.700 -0.098 0.000 2.721 189 N HA -0.206 4.534 4.740 -0.000 0.000 0.249 189 N C -1.011 174.369 175.510 -0.218 0.000 1.072 189 N CA 0.301 53.279 53.050 -0.120 0.000 0.710 189 N CB -1.356 37.094 38.487 -0.061 0.000 0.993 189 N HN 0.234 nan 8.380 nan 0.000 0.547 190 L N 0.125 121.086 121.223 -0.436 0.000 2.475 190 L HA 0.363 4.703 4.340 -0.000 0.000 0.250 190 L C 0.835 177.459 176.870 -0.409 0.000 1.224 190 L CA 0.661 55.145 54.840 -0.592 0.000 0.821 190 L CB 0.353 41.654 42.059 -1.264 0.000 1.141 190 L HN 0.229 nan 8.230 nan 0.000 0.494 191 Q N -0.691 118.993 119.800 -0.193 0.000 2.377 191 Q HA 0.417 4.757 4.340 -0.000 0.000 0.279 191 Q C -1.585 174.493 176.000 0.130 0.000 1.049 191 Q CA -0.869 54.939 55.803 0.008 0.000 0.825 191 Q CB 2.663 31.378 28.738 -0.038 0.000 1.401 191 Q HN 0.259 nan 8.270 nan 0.000 0.404 192 V N 2.928 122.878 119.914 0.060 0.000 2.479 192 V HA 0.108 4.228 4.120 -0.000 0.000 0.281 192 V C 0.159 176.258 176.094 0.009 0.000 1.031 192 V CA 0.408 62.708 62.300 -0.001 0.000 1.038 192 V CB 0.515 32.219 31.823 -0.198 0.000 0.981 192 V HN 0.593 nan 8.190 nan 0.000 0.478 193 E N 3.280 123.505 120.200 0.041 0.000 2.393 193 E HA 0.437 4.787 4.350 -0.000 0.000 0.265 193 E C -0.131 176.512 176.600 0.071 0.000 0.941 193 E CA -1.007 55.427 56.400 0.057 0.000 0.801 193 E CB 1.030 30.758 29.700 0.047 0.000 1.313 193 E HN 0.639 nan 8.360 nan 0.000 0.435 194 N N 0.371 119.126 118.700 0.092 0.000 2.727 194 N HA -0.178 4.562 4.740 -0.000 0.000 0.251 194 N C -0.622 174.976 175.510 0.146 0.000 1.040 194 N CA 0.736 53.849 53.050 0.104 0.000 0.712 194 N CB -1.243 37.289 38.487 0.074 0.000 0.912 194 N HN 0.442 nan 8.380 nan 0.000 0.545 195 M N 0.540 120.268 119.600 0.213 0.000 2.233 195 M HA 0.207 4.687 4.480 -0.000 0.000 0.355 195 M C 0.677 177.147 176.300 0.284 0.000 1.191 195 M CA -0.062 55.425 55.300 0.313 0.000 1.101 195 M CB 1.427 34.314 32.600 0.477 0.000 1.592 195 M HN -0.154 nan 8.290 nan 0.000 0.461 196 K N 2.237 122.748 120.400 0.185 0.000 2.262 196 K HA 0.173 4.493 4.320 -0.000 0.000 0.282 196 K C -0.629 175.931 176.600 -0.067 0.000 1.066 196 K CA 0.174 56.541 56.287 0.134 0.000 0.901 196 K CB 1.113 33.698 32.500 0.141 0.000 1.089 196 K HN 0.747 nan 8.250 nan 0.000 0.476 197 W N 0.629 121.968 121.300 0.066 0.000 2.520 197 W HA 0.016 4.676 4.660 -0.000 0.000 0.272 197 W C 1.375 177.668 176.519 -0.377 0.000 0.984 197 W CA -0.233 56.977 57.345 -0.225 0.000 1.314 197 W CB 0.465 29.868 29.460 -0.095 0.000 0.945 197 W HN 0.708 nan 8.180 nan 0.000 0.596 198 D N 1.307 121.756 120.400 0.080 0.000 2.133 198 D HA -0.292 4.348 4.640 -0.000 0.000 0.192 198 D C 1.952 178.241 176.300 -0.018 0.000 1.001 198 D CA 2.424 56.456 54.000 0.052 0.000 0.844 198 D CB -0.306 40.567 40.800 0.121 0.000 0.944 198 D HN 0.153 nan 8.370 nan 0.000 0.447 199 F N -0.181 119.797 119.950 0.046 0.000 2.346 199 F HA 0.008 4.535 4.527 -0.000 0.000 0.301 199 F C 1.958 177.779 175.800 0.036 0.000 1.070 199 F CA 0.663 58.674 58.000 0.019 0.000 1.407 199 F CB -1.176 37.811 39.000 -0.022 0.000 1.072 199 F HN 0.007 nan 8.300 nan 0.000 0.543 200 A N 1.640 124.130 122.820 -0.551 0.000 2.172 200 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 200 A C 2.357 179.889 177.584 -0.087 0.000 1.154 200 A CA 1.355 53.208 52.037 -0.306 0.000 0.701 200 A CB -0.816 18.022 19.000 -0.270 0.000 0.789 200 A HN 0.689 nan 8.150 nan 0.000 0.465 201 K N -0.828 119.544 120.400 -0.048 0.000 2.296 201 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 201 K C 0.239 176.846 176.600 0.012 0.000 1.048 201 K CA 1.227 57.507 56.287 -0.011 0.000 0.966 201 K CB -0.102 32.398 32.500 0.001 0.000 0.754 201 K HN 0.192 nan 8.250 nan 0.000 0.466 202 D N 1.272 121.692 120.400 0.034 0.000 2.323 202 D HA 0.083 4.723 4.640 -0.000 0.000 0.209 202 D C 0.538 176.863 176.300 0.043 0.000 0.973 202 D CA 0.437 54.465 54.000 0.045 0.000 0.874 202 D CB 0.170 41.013 40.800 0.072 0.000 0.930 202 D HN 0.262 nan 8.370 nan 0.000 0.521 203 I N 2.851 123.448 120.570 0.046 0.000 2.337 203 I HA 0.085 4.255 4.170 -0.000 0.000 0.291 203 I C 0.361 176.492 176.117 0.025 0.000 1.046 203 I CA -0.370 60.958 61.300 0.046 0.000 1.324 203 I CB 0.470 38.510 38.000 0.068 0.000 1.409 203 I HN -0.242 nan 8.210 nan 0.000 0.494 204 K N 5.400 125.808 120.400 0.013 0.000 2.469 204 K HA 0.775 5.095 4.320 -0.000 0.000 0.254 204 K C -0.113 176.470 176.600 -0.028 0.000 0.939 204 K CA -0.432 55.852 56.287 -0.005 0.000 0.812 204 K CB 1.835 34.326 32.500 -0.016 0.000 1.301 204 K HN 0.713 nan 8.250 nan 0.000 0.433 205 G N 1.853 110.625 108.800 -0.047 0.000 2.752 205 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.234 205 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.234 205 G C -0.389 174.476 174.900 -0.059 0.000 1.367 205 G CA 0.390 45.400 45.100 -0.149 0.000 0.879 205 G HN 1.066 nan 8.290 nan 0.000 0.563 206 Y N -1.550 118.756 120.300 0.009 0.000 2.698 206 Y HA 0.623 5.173 4.550 -0.000 0.000 0.261 206 Y C 1.265 177.170 175.900 0.008 0.000 1.104 206 Y CA -0.000 58.105 58.100 0.009 0.000 1.145 206 Y CB -0.013 38.452 38.460 0.008 0.000 1.191 206 Y HN 1.794 nan 8.280 nan 0.000 0.564 207 G N 0.608 109.388 108.800 -0.034 0.000 3.620 207 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.112 207 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.112 207 G C 0.962 175.828 174.900 -0.057 0.000 2.274 207 G CA 0.236 45.336 45.100 -0.001 0.000 1.052 207 G HN 0.387 nan 8.290 nan 0.000 0.298 208 T N -0.553 113.936 114.554 -0.109 0.000 3.037 208 T HA 0.305 4.655 4.350 -0.000 0.000 0.251 208 T C 1.085 175.719 174.700 -0.111 0.000 1.079 208 T CA 1.117 63.165 62.100 -0.088 0.000 1.067 208 T CB 0.306 69.135 68.868 -0.065 0.000 0.948 208 T HN 0.498 nan 8.240 nan 0.000 0.496 209 Q N 1.360 121.052 119.800 -0.181 0.000 2.300 209 Q HA 0.115 4.455 4.340 -0.000 0.000 0.280 209 Q C 0.668 176.612 176.000 -0.093 0.000 1.033 209 Q CA 0.281 55.993 55.803 -0.152 0.000 0.903 209 Q CB 0.640 29.250 28.738 -0.213 0.000 1.195 209 Q HN 0.366 nan 8.270 nan 0.000 0.386 210 K N 3.746 124.107 120.400 -0.064 0.000 2.276 210 K HA 0.150 4.470 4.320 -0.000 0.000 0.198 210 K C 0.856 177.436 176.600 -0.034 0.000 1.052 210 K CA 0.385 56.647 56.287 -0.042 0.000 0.984 210 K CB 0.236 32.718 32.500 -0.031 0.000 0.836 210 K HN 0.682 nan 8.250 nan 0.000 0.490 211 I N 0.000 120.548 120.570 -0.036 0.000 2.984 211 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 211 I CA 0.000 61.284 61.300 -0.027 0.000 1.566 211 I CB 0.000 37.987 38.000 -0.022 0.000 1.214 211 I HN 0.000 nan 8.210 nan 0.000 0.494