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 2qsz_1_A DATA FIRST_RESID -3 DATA SEQUENCE VPRGSKTFII GISGVTNSGK TTLAKNLQKH LPNCSVISQD DFFKPESEIE DATA SEQUENCE TDKNGFLQYD VLEALNXEKX XSAISCWXES ARHSVVSTXX XXXEEIPILI DATA SEQUENCE IEGFLLFNYK PLDTIWNRSY FLTIPYEECK RRRSTRVYQP PDSPGYFDGH DATA SEQUENCE VWPXYLKYRQ EXQDITWEVV YLDGTKSEED LFLQVYEDLI QEL 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 -3 V HA 0.000 nan 4.120 nan 0.000 0.244 -3 V C 0.000 176.091 176.094 -0.004 0.000 1.182 -3 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 -3 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 -2 P HA 0.547 nan 4.420 nan 0.000 0.271 -2 P C -0.114 177.178 177.300 -0.012 0.000 1.216 -2 P CA -0.322 62.773 63.100 -0.009 0.000 0.776 -2 P CB 0.635 32.328 31.700 -0.011 0.000 0.881 -1 R N 0.484 120.977 120.500 -0.012 0.000 2.553 -1 R HA 0.551 4.884 4.340 -0.013 0.000 0.263 -1 R C 1.021 177.302 176.300 -0.031 0.000 1.066 -1 R CA 0.126 56.217 56.100 -0.015 0.000 1.135 -1 R CB 0.694 30.990 30.300 -0.008 0.000 1.148 -1 R HN 0.786 nan 8.270 nan 0.000 0.558 0 G N -0.634 108.141 108.800 -0.041 0.000 2.284 0 G HA2 -0.298 3.654 3.960 -0.013 0.000 0.201 0 G HA3 -0.298 3.654 3.960 -0.013 0.000 0.201 0 G C 0.730 175.568 174.900 -0.104 0.000 0.998 0 G CA 0.324 45.378 45.100 -0.076 0.000 0.651 0 G HN 0.605 nan 8.290 nan 0.000 0.489 1 S N -0.021 115.633 115.700 -0.075 0.000 2.517 1 S HA 0.367 4.829 4.470 -0.013 0.000 0.214 1 S C 0.887 175.459 174.600 -0.047 0.000 0.991 1 S CA 0.488 58.641 58.200 -0.079 0.000 0.906 1 S CB 0.251 63.413 63.200 -0.062 0.000 0.789 1 S HN 0.478 nan 8.310 nan 0.000 0.513 2 K N 2.395 122.784 120.400 -0.018 0.000 2.295 2 K HA 0.358 4.670 4.320 -0.013 0.000 0.270 2 K C -0.056 176.579 176.600 0.059 0.000 1.011 2 K CA 0.381 56.682 56.287 0.023 0.000 0.953 2 K CB 0.783 33.307 32.500 0.040 0.000 0.956 2 K HN 0.532 nan 8.250 nan 0.000 0.477 3 T N -1.200 113.424 114.554 0.116 0.000 2.864 3 T HA 0.534 4.876 4.350 -0.013 0.000 0.299 3 T C -1.229 173.634 174.700 0.272 0.000 1.166 3 T CA -0.855 61.391 62.100 0.243 0.000 1.007 3 T CB 0.924 69.993 68.868 0.335 0.000 1.219 3 T HN 0.441 nan 8.240 nan 0.000 0.506 4 F N 1.572 121.634 119.950 0.186 0.000 2.499 4 F HA 0.703 5.222 4.527 -0.013 0.000 0.333 4 F C -1.217 174.640 175.800 0.095 0.000 1.138 4 F CA -1.189 56.881 58.000 0.116 0.000 0.945 4 F CB 0.980 40.041 39.000 0.103 0.000 1.181 4 F HN 0.557 nan 8.300 nan 0.000 0.435 5 I N 7.775 128.252 120.570 -0.155 0.000 2.389 5 I HA 0.407 4.569 4.170 -0.013 0.000 0.288 5 I C -0.766 175.382 176.117 0.051 0.000 0.999 5 I CA -0.724 60.547 61.300 -0.047 0.000 1.129 5 I CB 1.829 39.748 38.000 -0.135 0.000 1.288 5 I HN 0.450 nan 8.210 nan 0.000 0.444 6 I N 4.947 125.672 120.570 0.259 0.000 2.378 6 I HA 0.465 4.628 4.170 -0.013 0.000 0.291 6 I C 0.565 176.949 176.117 0.445 0.000 0.992 6 I CA -0.346 61.180 61.300 0.378 0.000 1.154 6 I CB 1.962 40.218 38.000 0.427 0.000 1.315 6 I HN 0.602 nan 8.210 nan 0.000 0.448 7 G N 6.889 115.937 108.800 0.413 0.000 2.343 7 G HA2 0.741 4.694 3.960 -0.013 0.000 0.319 7 G HA3 0.741 4.694 3.960 -0.013 0.000 0.319 7 G C -0.669 174.392 174.900 0.268 0.000 1.126 7 G CA -0.383 44.809 45.100 0.153 0.000 0.889 7 G HN 0.522 nan 8.290 nan 0.000 0.457 8 I N 2.249 122.896 120.570 0.128 0.000 2.466 8 I HA 0.270 4.432 4.170 -0.013 0.000 0.279 8 I C 0.257 176.307 176.117 -0.112 0.000 1.033 8 I CA -0.298 61.078 61.300 0.126 0.000 1.123 8 I CB 1.589 39.661 38.000 0.119 0.000 1.237 8 I HN 0.479 nan 8.210 nan 0.000 0.460 9 S N 3.822 119.372 115.700 -0.251 0.000 2.753 9 S HA 1.009 5.472 4.470 -0.013 0.000 0.302 9 S C -0.200 174.059 174.600 -0.569 0.000 1.104 9 S CA 0.006 57.943 58.200 -0.439 0.000 0.968 9 S CB 1.969 64.699 63.200 -0.783 0.000 1.278 9 S HN 0.915 nan 8.310 nan 0.000 0.549 10 G N -0.509 107.748 108.800 -0.905 0.000 2.347 10 G HA2 0.219 4.171 3.960 -0.013 0.000 0.321 10 G HA3 0.219 4.171 3.960 -0.013 0.000 0.321 10 G C -0.944 173.746 174.900 -0.350 0.000 1.412 10 G CA -0.271 44.133 45.100 -1.159 0.000 0.990 10 G HN 1.008 nan 8.290 nan 0.000 0.637 11 V N 0.253 120.035 119.914 -0.220 0.000 3.032 11 V HA 0.485 4.597 4.120 -0.013 0.000 0.307 11 V C 1.656 177.712 176.094 -0.064 0.000 1.097 11 V CA 1.160 63.312 62.300 -0.247 0.000 1.191 11 V CB 1.364 32.775 31.823 -0.687 0.000 0.964 11 V HN 1.677 nan 8.190 nan 0.000 0.494 12 T N 5.627 120.186 114.554 0.008 0.000 2.923 12 T HA -0.049 4.293 4.350 -0.013 0.000 0.304 12 T C 0.865 175.604 174.700 0.064 0.000 1.044 12 T CA 1.267 63.396 62.100 0.048 0.000 1.141 12 T CB -0.591 68.301 68.868 0.039 0.000 1.023 12 T HN 1.070 nan 8.240 nan 0.000 0.533 13 N N 1.641 120.382 118.700 0.069 0.000 2.776 13 N HA -0.175 4.558 4.740 -0.013 0.000 0.249 13 N C 0.501 176.029 175.510 0.030 0.000 1.111 13 N CA 0.951 54.034 53.050 0.055 0.000 0.711 13 N CB -1.455 37.076 38.487 0.074 0.000 1.065 13 N HN 0.815 nan 8.380 nan 0.000 0.556 14 S N -1.740 113.971 115.700 0.017 0.000 2.554 14 S HA 0.431 4.893 4.470 -0.013 0.000 0.226 14 S C 1.257 175.864 174.600 0.011 0.000 0.980 14 S CA 0.715 58.922 58.200 0.011 0.000 0.939 14 S CB 1.113 64.306 63.200 -0.012 0.000 0.832 14 S HN 0.806 nan 8.310 nan 0.000 0.486 15 G N 1.865 110.672 108.800 0.010 0.000 2.132 15 G HA2 -0.257 3.695 3.960 -0.013 0.000 0.228 15 G HA3 -0.257 3.695 3.960 -0.013 0.000 0.228 15 G C 0.651 175.560 174.900 0.015 0.000 1.000 15 G CA 0.345 45.453 45.100 0.013 0.000 0.693 15 G HN 0.498 nan 8.290 nan 0.000 0.515 16 K N -0.569 119.837 120.400 0.009 0.000 2.026 16 K HA -0.054 4.258 4.320 -0.013 0.000 0.208 16 K C 2.571 179.188 176.600 0.028 0.000 1.048 16 K CA 1.839 58.133 56.287 0.012 0.000 0.929 16 K CB -0.280 32.221 32.500 0.000 0.000 0.713 16 K HN 0.328 nan 8.250 nan 0.000 0.439 17 T N 0.601 115.172 114.554 0.028 0.000 2.821 17 T HA -0.092 4.251 4.350 -0.013 0.000 0.267 17 T C 1.948 176.665 174.700 0.029 0.000 1.046 17 T CA 1.541 63.660 62.100 0.032 0.000 1.139 17 T CB -0.222 68.661 68.868 0.025 0.000 0.871 17 T HN 0.244 nan 8.240 nan 0.000 0.454 18 T N 2.237 116.803 114.554 0.021 0.000 2.821 18 T HA 0.020 4.362 4.350 -0.013 0.000 0.267 18 T C 1.868 176.591 174.700 0.037 0.000 1.046 18 T CA 0.604 62.715 62.100 0.018 0.000 1.139 18 T CB -0.359 68.514 68.868 0.007 0.000 0.871 18 T HN 0.106 nan 8.240 nan 0.000 0.454 19 L N 1.702 122.954 121.223 0.048 0.000 2.017 19 L HA 0.062 4.395 4.340 -0.013 0.000 0.208 19 L C 2.623 179.550 176.870 0.095 0.000 1.073 19 L CA 1.995 56.880 54.840 0.075 0.000 0.745 19 L CB -1.159 40.930 42.059 0.049 0.000 0.894 19 L HN 0.212 nan 8.230 nan 0.000 0.432 20 A N -0.492 122.373 122.820 0.076 0.000 1.892 20 A HA -0.296 4.016 4.320 -0.013 0.000 0.218 20 A C 2.367 180.005 177.584 0.090 0.000 1.188 20 A CA 2.355 54.444 52.037 0.086 0.000 0.631 20 A CB -0.618 18.425 19.000 0.071 0.000 0.822 20 A HN 0.547 nan 8.150 nan 0.000 0.447 21 K N -0.708 119.731 120.400 0.065 0.000 2.057 21 K HA -0.107 4.206 4.320 -0.013 0.000 0.206 21 K C 1.785 178.415 176.600 0.050 0.000 1.050 21 K CA 1.300 57.615 56.287 0.046 0.000 0.935 21 K CB -0.222 32.291 32.500 0.020 0.000 0.715 21 K HN 0.420 nan 8.250 nan 0.000 0.439 22 N N 1.157 119.890 118.700 0.055 0.000 2.142 22 N HA -0.106 4.626 4.740 -0.013 0.000 0.186 22 N C 1.894 177.528 175.510 0.207 0.000 1.023 22 N CA 0.985 54.041 53.050 0.009 0.000 0.852 22 N CB -0.251 38.180 38.487 -0.094 0.000 0.998 22 N HN 0.104 nan 8.380 nan 0.000 0.424 23 L N 1.164 122.587 121.223 0.334 0.000 2.017 23 L HA -0.184 4.148 4.340 -0.013 0.000 0.208 23 L C 2.648 179.711 176.870 0.322 0.000 1.073 23 L CA 1.211 56.312 54.840 0.435 0.000 0.745 23 L CB -0.493 41.739 42.059 0.287 0.000 0.894 23 L HN 0.243 nan 8.230 nan 0.000 0.432 24 Q N 1.162 121.077 119.800 0.192 0.000 2.112 24 Q HA -0.254 4.078 4.340 -0.013 0.000 0.206 24 Q C 1.889 177.937 176.000 0.080 0.000 0.987 24 Q CA 2.088 57.968 55.803 0.128 0.000 0.858 24 Q CB 0.004 28.792 28.738 0.084 0.000 0.905 24 Q HN 0.561 nan 8.270 nan 0.000 0.420 25 K N -1.587 118.820 120.400 0.011 0.000 2.525 25 K HA -0.077 4.235 4.320 -0.013 0.000 0.192 25 K C 0.041 176.385 176.600 -0.427 0.000 1.029 25 K CA 0.938 57.111 56.287 -0.189 0.000 1.029 25 K CB 0.103 32.443 32.500 -0.266 0.000 0.814 25 K HN 0.367 nan 8.250 nan 0.000 0.503 26 H N 0.174 119.288 119.070 0.073 0.000 2.785 26 H HA 0.384 4.932 4.556 -0.013 0.000 0.268 26 H C -0.739 174.723 175.328 0.224 0.000 1.153 26 H CA -0.321 55.794 56.048 0.111 0.000 1.111 26 H CB 0.576 30.401 29.762 0.105 0.000 1.633 26 H HN -0.032 nan 8.280 nan 0.000 0.576 27 L N 2.233 123.603 121.223 0.246 0.000 2.386 27 L HA 0.449 4.782 4.340 -0.013 0.000 0.271 27 L C -2.404 174.548 176.870 0.137 0.000 0.993 27 L CA -2.226 52.744 54.840 0.217 0.000 0.819 27 L CB 2.539 44.723 42.059 0.209 0.000 1.294 27 L HN -0.022 nan 8.230 nan 0.000 0.414 28 P HA 0.110 nan 4.420 nan 0.000 0.279 28 P C -0.336 177.031 177.300 0.111 0.000 1.239 28 P CA -0.165 62.992 63.100 0.095 0.000 0.789 28 P CB 0.765 32.513 31.700 0.079 0.000 0.933 29 N N 0.245 119.011 118.700 0.110 0.000 2.714 29 N HA -0.182 4.550 4.740 -0.013 0.000 0.253 29 N C -1.270 174.363 175.510 0.205 0.000 1.024 29 N CA 0.368 53.502 53.050 0.140 0.000 0.726 29 N CB -1.623 36.939 38.487 0.124 0.000 0.908 29 N HN 0.554 nan 8.380 nan 0.000 0.542 30 C N 0.932 120.340 119.300 0.180 0.000 2.345 30 C HA 0.801 5.253 4.460 -0.013 0.000 0.323 30 C C 0.388 175.475 174.990 0.162 0.000 1.276 30 C CA -0.281 58.845 59.018 0.180 0.000 1.543 30 C CB 0.751 28.575 27.740 0.141 0.000 2.211 30 C HN 0.517 nan 8.230 nan 0.000 0.493 31 S N 2.821 118.599 115.700 0.130 0.000 2.621 31 S HA 0.802 5.265 4.470 -0.013 0.000 0.302 31 S C -0.958 173.610 174.600 -0.053 0.000 1.093 31 S CA -0.532 57.702 58.200 0.058 0.000 1.017 31 S CB 1.818 65.076 63.200 0.097 0.000 1.077 31 S HN 0.706 nan 8.310 nan 0.000 0.517 32 V N 2.537 122.445 119.914 -0.009 0.000 2.531 32 V HA 0.512 4.624 4.120 -0.013 0.000 0.301 32 V C -0.755 175.352 176.094 0.022 0.000 1.034 32 V CA -0.487 61.812 62.300 -0.000 0.000 0.865 32 V CB 1.313 33.160 31.823 0.040 0.000 0.995 32 V HN 0.740 nan 8.190 nan 0.000 0.424 33 I N 2.966 123.549 120.570 0.022 0.000 2.404 33 I HA 0.464 4.626 4.170 -0.013 0.000 0.293 33 I C 0.131 176.330 176.117 0.137 0.000 0.992 33 I CA -0.038 61.325 61.300 0.105 0.000 1.149 33 I CB 2.082 40.137 38.000 0.092 0.000 1.315 33 I HN 0.526 nan 8.210 nan 0.000 0.446 34 S N 4.572 120.388 115.700 0.193 0.000 2.449 34 S HA 0.178 4.640 4.470 -0.013 0.000 0.310 34 S C 0.642 175.401 174.600 0.264 0.000 1.096 34 S CA -0.525 57.776 58.200 0.168 0.000 1.095 34 S CB 1.745 65.012 63.200 0.111 0.000 1.007 34 S HN 0.702 nan 8.310 nan 0.000 0.474 35 Q N 2.243 122.165 119.800 0.202 0.000 2.124 35 Q HA -0.179 4.153 4.340 -0.013 0.000 0.202 35 Q C 0.386 176.499 176.000 0.188 0.000 0.977 35 Q CA 1.608 57.532 55.803 0.201 0.000 0.850 35 Q CB -0.015 28.765 28.738 0.069 0.000 0.901 35 Q HN 0.630 nan 8.270 nan 0.000 0.429 36 D N 0.732 121.229 120.400 0.161 0.000 2.354 36 D HA -0.128 4.505 4.640 -0.013 0.000 0.216 36 D C 0.655 177.063 176.300 0.180 0.000 0.970 36 D CA 0.818 54.953 54.000 0.225 0.000 0.905 36 D CB -0.122 40.841 40.800 0.271 0.000 0.903 36 D HN 0.309 nan 8.370 nan 0.000 0.508 37 D N -1.060 119.348 120.400 0.013 0.000 2.363 37 D HA -0.038 4.594 4.640 -0.013 0.000 0.220 37 D C 0.597 176.546 176.300 -0.586 0.000 0.994 37 D CA 0.336 54.145 54.000 -0.318 0.000 0.890 37 D CB 0.000 40.469 40.800 -0.551 0.000 0.906 37 D HN 0.321 nan 8.370 nan 0.000 0.530 38 F N -0.888 119.082 119.950 0.033 0.000 2.683 38 F HA 0.239 4.758 4.527 -0.013 0.000 0.306 38 F C 0.313 176.125 175.800 0.020 0.000 1.102 38 F CA -0.768 57.236 58.000 0.006 0.000 1.244 38 F CB -0.007 38.959 39.000 -0.056 0.000 1.029 38 F HN -0.290 nan 8.300 nan 0.000 0.545 39 F N 2.110 122.179 119.950 0.199 0.000 2.572 39 F HA 0.120 4.645 4.527 -0.003 0.000 0.370 39 F C 1.166 177.061 175.800 0.158 0.000 1.103 39 F CA -0.381 57.743 58.000 0.207 0.000 1.286 39 F CB 0.364 39.508 39.000 0.241 0.000 1.105 39 F HN -0.132 nan 8.300 nan 0.000 0.583 40 K N 5.007 125.629 120.400 0.370 0.000 2.336 40 K HA 0.117 4.430 4.320 -0.013 0.000 0.262 40 K C -2.149 174.578 176.600 0.211 0.000 0.992 40 K CA -1.279 55.140 56.287 0.221 0.000 0.927 40 K CB -0.160 32.427 32.500 0.146 0.000 0.956 40 K HN 0.324 nan 8.250 nan 0.000 0.495 41 P HA -0.079 nan 4.420 nan 0.000 0.269 41 P C 0.091 177.448 177.300 0.094 0.000 1.215 41 P CA 0.193 63.360 63.100 0.112 0.000 0.780 41 P CB 0.754 32.498 31.700 0.073 0.000 0.898 42 E N 1.581 121.849 120.200 0.113 0.000 2.171 42 E HA -0.208 4.134 4.350 -0.013 0.000 0.197 42 E C 1.647 178.261 176.600 0.023 0.000 0.997 42 E CA 1.774 58.234 56.400 0.100 0.000 0.810 42 E CB -0.093 29.681 29.700 0.123 0.000 0.738 42 E HN 0.535 nan 8.360 nan 0.000 0.467 43 S N 0.008 115.725 115.700 0.027 0.000 2.442 43 S HA -0.159 4.303 4.470 -0.013 0.000 0.236 43 S C 1.400 176.001 174.600 0.001 0.000 1.007 43 S CA 1.226 59.434 58.200 0.013 0.000 0.965 43 S CB -0.146 63.065 63.200 0.018 0.000 0.773 43 S HN 0.325 nan 8.310 nan 0.000 0.504 44 E N 0.211 120.411 120.200 0.000 0.000 2.481 44 E HA 0.266 4.608 4.350 -0.013 0.000 0.198 44 E C -0.375 176.202 176.600 -0.040 0.000 1.027 44 E CA -0.276 56.122 56.400 -0.004 0.000 0.900 44 E CB 0.287 30.000 29.700 0.022 0.000 0.993 44 E HN 0.462 nan 8.360 nan 0.000 0.482 45 I N 2.342 122.854 120.570 -0.098 0.000 2.395 45 I HA 0.053 4.215 4.170 -0.013 0.000 0.289 45 I C 0.768 176.810 176.117 -0.125 0.000 1.023 45 I CA -0.068 61.112 61.300 -0.199 0.000 1.350 45 I CB 1.013 38.718 38.000 -0.492 0.000 1.409 45 I HN -0.125 nan 8.210 nan 0.000 0.507 46 E N 3.625 123.770 120.200 -0.090 0.000 2.371 46 E HA 0.371 4.713 4.350 -0.013 0.000 0.257 46 E C -0.197 176.379 176.600 -0.040 0.000 1.134 46 E CA -0.522 55.853 56.400 -0.042 0.000 0.919 46 E CB 1.403 31.098 29.700 -0.009 0.000 1.025 46 E HN 0.658 nan 8.360 nan 0.000 0.438 47 T N 1.702 116.250 114.554 -0.010 0.000 2.848 47 T HA 0.344 4.687 4.350 -0.013 0.000 0.285 47 T C -0.431 174.287 174.700 0.030 0.000 0.995 47 T CA -0.965 61.140 62.100 0.008 0.000 0.970 47 T CB 0.997 69.862 68.868 -0.004 0.000 0.976 47 T HN 0.658 nan 8.240 nan 0.000 0.441 48 D N 1.434 121.875 120.400 0.068 0.000 2.414 48 D HA 0.156 4.788 4.640 -0.013 0.000 0.259 48 D C 1.301 177.632 176.300 0.052 0.000 1.269 48 D CA -0.585 53.468 54.000 0.088 0.000 1.028 48 D CB 0.468 41.369 40.800 0.168 0.000 1.093 48 D HN 0.145 nan 8.370 nan 0.000 0.545 49 K N -0.767 119.669 120.400 0.061 0.000 2.211 49 K HA -0.096 4.216 4.320 -0.013 0.000 0.204 49 K C 1.330 177.930 176.600 -0.001 0.000 1.047 49 K CA 1.589 57.896 56.287 0.032 0.000 0.935 49 K CB -1.158 31.370 32.500 0.046 0.000 0.728 49 K HN 0.575 nan 8.250 nan 0.000 0.452 50 N N -0.729 117.965 118.700 -0.009 0.000 2.235 50 N HA 0.223 4.955 4.740 -0.013 0.000 0.209 50 N C 0.738 176.028 175.510 -0.367 0.000 1.122 50 N CA 0.428 53.396 53.050 -0.137 0.000 0.845 50 N CB 1.171 39.621 38.487 -0.061 0.000 1.004 50 N HN 0.410 nan 8.380 nan 0.000 0.499 51 G N 0.266 108.936 108.800 -0.217 0.000 2.143 51 G HA2 -0.280 3.673 3.960 -0.013 0.000 0.249 51 G HA3 -0.280 3.673 3.960 -0.013 0.000 0.249 51 G C -0.290 174.484 174.900 -0.210 0.000 0.981 51 G CA -0.332 44.637 45.100 -0.218 0.000 0.665 51 G HN 0.211 nan 8.290 nan 0.000 0.528 52 F N 0.506 120.497 119.950 0.069 0.000 2.410 52 F HA 0.576 5.093 4.527 -0.017 0.000 0.348 52 F C 1.291 177.108 175.800 0.028 0.000 1.106 52 F CA -1.041 57.028 58.000 0.114 0.000 1.163 52 F CB 0.893 39.981 39.000 0.146 0.000 1.129 52 F HN -0.025 nan 8.300 nan 0.000 0.516 53 L N 4.369 125.751 121.223 0.264 0.000 2.513 53 L HA 0.026 4.358 4.340 -0.013 0.000 0.272 53 L C 0.400 177.227 176.870 -0.073 0.000 1.187 53 L CA -0.184 54.711 54.840 0.092 0.000 0.895 53 L CB 0.220 42.367 42.059 0.147 0.000 1.147 53 L HN 0.455 nan 8.230 nan 0.000 0.483 54 Q N 4.112 123.818 119.800 -0.157 0.000 2.678 54 Q HA 0.054 4.386 4.340 -0.013 0.000 0.222 54 Q C -0.156 175.862 176.000 0.029 0.000 1.281 54 Q CA 0.216 55.945 55.803 -0.123 0.000 0.994 54 Q CB 0.132 28.891 28.738 0.035 0.000 1.452 54 Q HN 0.539 nan 8.270 nan 0.000 0.570 55 Y N -0.241 120.201 120.300 0.236 0.000 2.509 55 Y HA 0.025 4.562 4.550 -0.022 0.000 0.270 55 Y C 0.432 176.667 175.900 0.559 0.000 1.103 55 Y CA 0.249 58.537 58.100 0.313 0.000 1.278 55 Y CB 0.932 39.430 38.460 0.064 0.000 1.087 55 Y HN 0.341 nan 8.280 nan 0.000 0.542 56 D N 0.197 121.054 120.400 0.762 0.000 2.894 56 D HA 0.222 4.855 4.640 -0.013 0.000 0.248 56 D C -0.787 175.702 176.300 0.314 0.000 1.291 56 D CA 0.251 54.624 54.000 0.622 0.000 0.840 56 D CB 0.151 41.113 40.800 0.269 0.000 1.044 56 D HN -0.008 nan 8.370 nan 0.000 0.484 57 V N -3.237 116.855 119.914 0.296 0.000 3.147 57 V HA 0.350 4.462 4.120 -0.013 0.000 0.306 57 V C 0.939 177.082 176.094 0.082 0.000 1.209 57 V CA -1.014 61.351 62.300 0.109 0.000 1.023 57 V CB 1.699 33.601 31.823 0.131 0.000 1.059 57 V HN -0.078 nan 8.190 nan 0.000 0.435 58 L N -0.245 120.976 121.223 -0.003 0.000 2.201 58 L HA -0.021 4.311 4.340 -0.013 0.000 0.212 58 L C 2.357 179.239 176.870 0.020 0.000 1.105 58 L CA 1.247 56.066 54.840 -0.034 0.000 0.775 58 L CB -0.260 41.791 42.059 -0.013 0.000 0.913 58 L HN 0.859 nan 8.230 nan 0.000 0.440 59 E N 0.430 120.666 120.200 0.059 0.000 2.209 59 E HA -0.195 4.147 4.350 -0.013 0.000 0.196 59 E C 2.134 178.785 176.600 0.085 0.000 0.993 59 E CA 1.158 57.598 56.400 0.067 0.000 0.819 59 E CB -0.315 29.423 29.700 0.065 0.000 0.745 59 E HN 0.435 nan 8.360 nan 0.000 0.477 60 A N -0.136 122.769 122.820 0.141 0.000 2.209 60 A HA 0.085 4.397 4.320 -0.013 0.000 0.212 60 A C 0.569 178.321 177.584 0.281 0.000 1.158 60 A CA 0.414 52.588 52.037 0.229 0.000 0.742 60 A CB -0.120 19.134 19.000 0.424 0.000 0.790 60 A HN 0.129 nan 8.150 nan 0.000 0.472 61 L N -0.205 121.084 121.223 0.111 0.000 2.346 61 L HA 0.375 4.707 4.340 -0.013 0.000 0.274 61 L C 0.141 177.020 176.870 0.016 0.000 1.007 61 L CA -0.827 54.017 54.840 0.006 0.000 0.818 61 L CB 1.516 43.472 42.059 -0.172 0.000 1.284 61 L HN 0.143 nan 8.230 nan 0.000 0.424 69 A N 2.099 124.947 122.820 0.046 0.000 1.898 69 A HA 0.172 4.484 4.320 -0.013 0.000 0.216 69 A C 1.830 179.488 177.584 0.124 0.000 1.181 69 A CA 1.564 53.674 52.037 0.121 0.000 0.620 69 A CB -0.838 18.286 19.000 0.207 0.000 0.819 69 A HN 0.617 nan 8.150 nan 0.000 0.442 70 I N -0.259 120.338 120.570 0.046 0.000 2.179 70 I HA -0.234 3.928 4.170 -0.013 0.000 0.242 70 I C 2.670 178.890 176.117 0.172 0.000 1.088 70 I CA 1.473 62.829 61.300 0.094 0.000 1.357 70 I CB -0.337 37.655 38.000 -0.014 0.000 1.051 70 I HN 0.217 nan 8.210 nan 0.000 0.409 71 S N -0.060 115.695 115.700 0.092 0.000 2.383 71 S HA -0.204 4.258 4.470 -0.013 0.000 0.229 71 S C 2.176 176.827 174.600 0.084 0.000 1.030 71 S CA 1.410 59.655 58.200 0.074 0.000 1.002 71 S CB -0.469 62.753 63.200 0.037 0.000 0.829 71 S HN 0.491 nan 8.310 nan 0.000 0.467 72 C N 0.038 119.403 119.300 0.109 0.000 2.429 72 C HA -0.036 4.416 4.460 -0.013 0.000 0.277 72 C C 1.596 176.656 174.990 0.117 0.000 1.262 72 C CA -0.545 58.537 59.018 0.106 0.000 1.733 72 C CB -1.078 26.737 27.740 0.125 0.000 2.010 72 C HN 0.764 nan 8.230 nan 0.000 0.483 76 S N 0.360 115.962 115.700 -0.163 0.000 2.368 76 S HA -0.026 4.436 4.470 -0.013 0.000 0.225 76 S C 2.066 176.490 174.600 -0.293 0.000 1.030 76 S CA 2.016 60.135 58.200 -0.134 0.000 0.999 76 S CB -0.496 62.642 63.200 -0.103 0.000 0.844 76 S HN 0.516 nan 8.310 nan 0.000 0.459 77 A N 1.679 124.129 122.820 -0.616 0.000 1.948 77 A HA -0.128 4.184 4.320 -0.013 0.000 0.220 77 A C 2.226 179.567 177.584 -0.406 0.000 1.177 77 A CA 1.712 53.360 52.037 -0.649 0.000 0.636 77 A CB -0.733 17.553 19.000 -1.189 0.000 0.815 77 A HN 0.656 nan 8.150 nan 0.000 0.449 78 R N -1.263 118.963 120.500 -0.457 0.000 2.159 78 R HA -0.111 4.222 4.340 -0.013 0.000 0.237 78 R C 1.123 177.092 176.300 -0.551 0.000 1.131 78 R CA 1.440 57.237 56.100 -0.506 0.000 0.982 78 R CB -0.231 29.684 30.300 -0.641 0.000 0.868 78 R HN 0.703 nan 8.270 nan 0.000 0.453 79 H N -1.610 117.394 119.070 -0.110 0.000 2.652 79 H HA 0.160 4.708 4.556 -0.013 0.000 0.274 79 H C 1.624 176.915 175.328 -0.061 0.000 1.021 79 H CA 0.605 56.610 56.048 -0.072 0.000 1.187 79 H CB 0.664 30.389 29.762 -0.061 0.000 1.505 79 H HN 0.192 nan 8.280 nan 0.000 0.530 80 S N 0.204 115.892 115.700 -0.021 0.000 2.489 80 S HA 0.028 4.490 4.470 -0.013 0.000 0.228 80 S C 0.888 175.492 174.600 0.007 0.000 0.995 80 S CA -0.053 58.143 58.200 -0.007 0.000 0.934 80 S CB -0.206 62.973 63.200 -0.035 0.000 0.771 80 S HN -0.028 nan 8.310 nan 0.000 0.522 81 V N 2.250 122.162 119.914 -0.003 0.000 2.407 81 V HA 0.465 4.577 4.120 -0.013 0.000 0.291 81 V C 0.047 176.148 176.094 0.011 0.000 1.018 81 V CA -0.970 61.334 62.300 0.006 0.000 0.842 81 V CB 1.400 33.224 31.823 0.002 0.000 0.996 81 V HN 0.273 nan 8.190 nan 0.000 0.426 82 V N 4.669 124.593 119.914 0.017 0.000 2.740 82 V HA 0.216 4.328 4.120 -0.013 0.000 0.303 82 V C 0.953 177.055 176.094 0.014 0.000 1.054 82 V CA 0.576 62.887 62.300 0.019 0.000 1.106 82 V CB 1.879 33.713 31.823 0.017 0.000 0.957 82 V HN 1.004 nan 8.190 nan 0.000 0.486 83 S N 4.293 120.001 115.700 0.014 0.000 2.531 83 S HA 0.549 5.011 4.470 -0.013 0.000 0.279 83 S C -0.019 174.587 174.600 0.009 0.000 1.305 83 S CA 0.270 58.476 58.200 0.010 0.000 1.058 83 S CB 0.017 63.224 63.200 0.011 0.000 0.899 83 S HN 1.232 nan 8.310 nan 0.000 0.493 91 E N 3.965 124.180 120.200 0.025 0.000 2.014 91 E HA 0.323 4.665 4.350 -0.013 0.000 0.275 91 E C -0.528 176.099 176.600 0.045 0.000 0.997 91 E CA -0.216 56.204 56.400 0.033 0.000 0.804 91 E CB 0.942 30.660 29.700 0.031 0.000 1.090 91 E HN 0.295 nan 8.360 nan 0.000 0.401 92 I N 5.525 126.133 120.570 0.063 0.000 2.297 92 I HA 0.221 4.383 4.170 -0.013 0.000 0.291 92 I C -2.087 174.118 176.117 0.147 0.000 1.033 92 I CA -2.317 59.041 61.300 0.097 0.000 1.253 92 I CB 0.779 38.853 38.000 0.122 0.000 1.396 92 I HN 0.207 nan 8.210 nan 0.000 0.476 93 P HA 0.161 nan 4.420 nan 0.000 0.267 93 P C -0.691 176.890 177.300 0.468 0.000 1.200 93 P CA 0.187 63.447 63.100 0.267 0.000 0.772 93 P CB 0.555 32.344 31.700 0.148 0.000 0.855 94 I N 2.451 123.305 120.570 0.473 0.000 2.433 94 I HA 0.364 4.527 4.170 -0.013 0.000 0.292 94 I C -0.439 175.750 176.117 0.120 0.000 1.001 94 I CA -0.958 60.548 61.300 0.343 0.000 1.119 94 I CB 1.646 39.779 38.000 0.221 0.000 1.289 94 I HN 0.142 nan 8.210 nan 0.000 0.438 95 L N 8.021 129.079 121.223 -0.276 0.000 2.333 95 L HA 0.610 4.942 4.340 -0.013 0.000 0.280 95 L C -0.940 175.798 176.870 -0.219 0.000 1.004 95 L CA -0.143 54.273 54.840 -0.707 0.000 0.820 95 L CB 1.402 42.536 42.059 -1.541 0.000 1.247 95 L HN 0.409 nan 8.230 nan 0.000 0.416 96 I N 6.421 126.919 120.570 -0.121 0.000 2.312 96 I HA 0.377 4.540 4.170 -0.013 0.000 0.290 96 I C -0.501 175.633 176.117 0.029 0.000 1.008 96 I CA -0.292 61.031 61.300 0.037 0.000 1.226 96 I CB 1.153 39.205 38.000 0.086 0.000 1.371 96 I HN 0.489 nan 8.210 nan 0.000 0.468 97 I N 6.656 127.305 120.570 0.131 0.000 2.339 97 I HA 0.280 4.443 4.170 -0.013 0.000 0.290 97 I C -0.344 175.858 176.117 0.142 0.000 0.994 97 I CA -0.514 60.879 61.300 0.156 0.000 1.191 97 I CB 1.339 39.511 38.000 0.287 0.000 1.343 97 I HN 0.583 nan 8.210 nan 0.000 0.458 98 E N 5.373 125.627 120.200 0.091 0.000 2.234 98 E HA 0.888 5.230 4.350 -0.013 0.000 0.266 98 E C -0.631 175.995 176.600 0.045 0.000 0.877 98 E CA -0.768 55.661 56.400 0.049 0.000 0.758 98 E CB 2.203 31.937 29.700 0.058 0.000 1.170 98 E HN 0.739 nan 8.360 nan 0.000 0.415 99 G N 1.561 110.358 108.800 -0.004 0.000 2.411 99 G HA2 0.246 4.198 3.960 -0.013 0.000 0.295 99 G HA3 0.246 4.198 3.960 -0.013 0.000 0.295 99 G C -0.355 174.563 174.900 0.030 0.000 1.542 99 G CA -0.523 44.615 45.100 0.064 0.000 0.814 99 G HN 0.746 nan 8.290 nan 0.000 0.557 100 F N -0.653 119.233 119.950 -0.107 0.000 2.546 100 F HA 0.450 4.971 4.527 -0.010 0.000 0.298 100 F C 0.501 176.153 175.800 -0.245 0.000 1.120 100 F CA 0.402 58.337 58.000 -0.108 0.000 1.456 100 F CB 0.205 39.188 39.000 -0.028 0.000 1.088 100 F HN 0.114 nan 8.300 nan 0.000 0.572 101 L N 1.821 122.531 121.223 -0.855 0.000 2.511 101 L HA 0.286 4.618 4.340 -0.013 0.000 0.252 101 L C 0.085 176.666 176.870 -0.482 0.000 1.542 101 L CA -0.139 54.050 54.840 -1.084 0.000 0.822 101 L CB 1.195 42.452 42.059 -1.336 0.000 1.050 101 L HN 0.296 nan 8.230 nan 0.000 0.516 102 L N -0.474 120.582 121.223 -0.279 0.000 2.425 102 L HA 0.159 4.491 4.340 -0.013 0.000 0.215 102 L C 1.198 178.278 176.870 0.349 0.000 1.065 102 L CA 0.546 55.346 54.840 -0.067 0.000 0.842 102 L CB 0.163 41.986 42.059 -0.392 0.000 1.033 102 L HN 0.348 nan 8.230 nan 0.000 0.474 103 F N 0.642 120.849 119.950 0.428 0.000 2.693 103 F HA 0.094 4.614 4.527 -0.011 0.000 0.303 103 F C 1.566 177.639 175.800 0.456 0.000 1.097 103 F CA -0.410 57.873 58.000 0.471 0.000 1.330 103 F CB -0.668 38.462 39.000 0.217 0.000 1.067 103 F HN 0.257 nan 8.300 nan 0.000 0.565 104 N N -1.168 117.903 118.700 0.617 0.000 2.205 104 N HA -0.059 4.673 4.740 -0.013 0.000 0.201 104 N C -0.298 175.435 175.510 0.372 0.000 1.128 104 N CA -0.113 53.190 53.050 0.420 0.000 0.867 104 N CB -0.524 38.181 38.487 0.362 0.000 0.996 104 N HN 0.190 nan 8.380 nan 0.000 0.503 105 Y N 2.601 123.068 120.300 0.278 0.000 2.518 105 Y HA 0.320 4.863 4.550 -0.012 0.000 0.344 105 Y C 1.057 177.074 175.900 0.194 0.000 0.982 105 Y CA -0.923 57.285 58.100 0.181 0.000 1.234 105 Y CB 0.800 39.340 38.460 0.134 0.000 1.114 105 Y HN -0.229 nan 8.280 nan 0.000 0.515 106 K N 4.782 125.092 120.400 -0.150 0.000 2.097 106 K HA -0.072 4.241 4.320 -0.013 0.000 0.206 106 K C -0.901 175.552 176.600 -0.244 0.000 1.049 106 K CA 1.181 57.401 56.287 -0.113 0.000 0.933 106 K CB -1.284 31.165 32.500 -0.085 0.000 0.717 106 K HN 0.531 nan 8.250 nan 0.000 0.442 107 P HA -0.091 nan 4.420 nan 0.000 0.219 107 P C 1.083 178.240 177.300 -0.238 0.000 1.146 107 P CA 1.006 63.889 63.100 -0.362 0.000 0.808 107 P CB 0.045 31.474 31.700 -0.451 0.000 0.779 108 L N -0.535 120.585 121.223 -0.171 0.000 2.592 108 L HA 0.018 4.350 4.340 -0.013 0.000 0.227 108 L C 1.705 178.356 176.870 -0.364 0.000 1.127 108 L CA 0.217 54.921 54.840 -0.227 0.000 0.884 108 L CB -0.692 41.356 42.059 -0.018 0.000 1.065 108 L HN 0.051 nan 8.230 nan 0.000 0.457 109 D N -0.518 119.758 120.400 -0.206 0.000 2.221 109 D HA -0.221 4.412 4.640 -0.013 0.000 0.204 109 D C 1.588 177.522 176.300 -0.610 0.000 0.982 109 D CA 1.880 55.677 54.000 -0.337 0.000 0.857 109 D CB -0.426 40.379 40.800 0.009 0.000 0.934 109 D HN 0.322 nan 8.370 nan 0.000 0.475 110 T N -2.672 111.606 114.554 -0.460 0.000 3.069 110 T HA 0.250 4.592 4.350 -0.013 0.000 0.252 110 T C 1.847 176.247 174.700 -0.499 0.000 1.053 110 T CA -0.428 61.426 62.100 -0.410 0.000 0.964 110 T CB -0.372 68.348 68.868 -0.247 0.000 1.005 110 T HN 0.209 nan 8.240 nan 0.000 0.532 111 I N -0.141 119.973 120.570 -0.760 0.000 2.716 111 I HA 0.230 4.392 4.170 -0.013 0.000 0.259 111 I C -0.121 175.551 176.117 -0.742 0.000 1.172 111 I CA -0.212 60.617 61.300 -0.784 0.000 1.478 111 I CB 0.271 37.697 38.000 -0.955 0.000 1.104 111 I HN 0.298 nan 8.210 nan 0.000 0.439 112 W N 1.377 122.425 121.300 -0.420 0.000 2.345 112 W HA 0.211 4.863 4.660 -0.014 0.000 0.308 112 W C 0.985 177.260 176.519 -0.408 0.000 1.273 112 W CA -0.638 56.468 57.345 -0.399 0.000 1.243 112 W CB 0.068 29.217 29.460 -0.519 0.000 1.260 112 W HN -0.043 nan 8.180 nan 0.000 0.509 113 N N 1.330 119.883 118.700 -0.245 0.000 2.402 113 N HA 0.053 4.786 4.740 -0.013 0.000 0.174 113 N C 0.496 175.828 175.510 -0.296 0.000 1.027 113 N CA 0.447 53.218 53.050 -0.465 0.000 0.891 113 N CB 0.159 37.954 38.487 -1.155 0.000 1.016 113 N HN 0.086 nan 8.380 nan 0.000 0.439 114 R N -0.173 120.243 120.500 -0.140 0.000 2.740 114 R HA 0.521 4.853 4.340 -0.013 0.000 0.273 114 R C -1.507 174.730 176.300 -0.105 0.000 0.998 114 R CA -0.570 55.495 56.100 -0.058 0.000 0.900 114 R CB 2.033 32.418 30.300 0.141 0.000 1.223 114 R HN -0.122 nan 8.270 nan 0.000 0.466 115 S N 1.592 117.050 115.700 -0.403 0.000 2.619 115 S HA 0.605 5.067 4.470 -0.013 0.000 0.280 115 S C -1.620 172.642 174.600 -0.564 0.000 1.150 115 S CA -0.614 57.359 58.200 -0.378 0.000 0.978 115 S CB 1.151 64.051 63.200 -0.500 0.000 1.041 115 S HN 0.386 nan 8.310 nan 0.000 0.485 116 Y N 1.243 121.628 120.300 0.142 0.000 2.499 116 Y HA 0.697 5.239 4.550 -0.013 0.000 0.347 116 Y C -0.792 175.246 175.900 0.230 0.000 0.987 116 Y CA -1.141 57.028 58.100 0.114 0.000 1.044 116 Y CB 1.416 39.934 38.460 0.098 0.000 1.245 116 Y HN 0.682 nan 8.280 nan 0.000 0.461 117 F N 3.616 123.640 119.950 0.123 0.000 2.612 117 F HA 0.573 5.092 4.527 -0.013 0.000 0.332 117 F C -1.602 174.308 175.800 0.183 0.000 1.167 117 F CA -0.805 57.264 58.000 0.114 0.000 0.970 117 F CB 0.767 39.716 39.000 -0.085 0.000 1.234 117 F HN 0.367 nan 8.300 nan 0.000 0.453 118 L N 5.209 126.330 121.223 -0.169 0.000 2.290 118 L HA 0.489 4.821 4.340 -0.013 0.000 0.284 118 L C 0.151 177.041 176.870 0.032 0.000 1.078 118 L CA -0.309 54.526 54.840 -0.007 0.000 0.815 118 L CB 1.440 43.477 42.059 -0.037 0.000 1.162 118 L HN 0.696 nan 8.230 nan 0.000 0.435 119 T N 1.839 116.523 114.554 0.216 0.000 2.841 119 T HA 0.780 5.122 4.350 -0.013 0.000 0.283 119 T C -0.530 174.296 174.700 0.210 0.000 1.000 119 T CA -0.642 61.636 62.100 0.298 0.000 0.977 119 T CB 1.581 70.702 68.868 0.421 0.000 0.979 119 T HN 0.340 nan 8.240 nan 0.000 0.446 120 I N 3.005 123.706 120.570 0.218 0.000 2.686 120 I HA 0.432 4.594 4.170 -0.013 0.000 0.295 120 I C -2.420 173.864 176.117 0.278 0.000 1.114 120 I CA -2.693 58.719 61.300 0.186 0.000 1.038 120 I CB 2.839 40.910 38.000 0.118 0.000 1.238 120 I HN 0.503 nan 8.210 nan 0.000 0.420 121 P HA 0.098 nan 4.420 nan 0.000 0.274 121 P C 0.328 177.705 177.300 0.129 0.000 1.256 121 P CA -0.195 63.061 63.100 0.259 0.000 0.795 121 P CB 0.644 32.445 31.700 0.169 0.000 1.038 122 Y N 1.054 121.266 120.300 -0.147 0.000 2.040 122 Y HA -0.315 4.227 4.550 -0.014 0.000 0.275 122 Y C 2.000 177.667 175.900 -0.388 0.000 1.171 122 Y CA 2.056 59.735 58.100 -0.702 0.000 1.123 122 Y CB -0.343 37.645 38.460 -0.787 0.000 0.963 122 Y HN 0.302 nan 8.280 nan 0.000 0.493 123 E N -0.052 119.971 120.200 -0.296 0.000 2.072 123 E HA -0.220 4.122 4.350 -0.013 0.000 0.191 123 E C 2.115 178.509 176.600 -0.344 0.000 0.985 123 E CA 1.522 57.706 56.400 -0.360 0.000 0.801 123 E CB -0.326 29.321 29.700 -0.089 0.000 0.750 123 E HN 0.583 nan 8.360 nan 0.000 0.452 124 E N 0.752 120.833 120.200 -0.199 0.000 2.107 124 E HA -0.116 4.226 4.350 -0.013 0.000 0.191 124 E C 2.128 178.620 176.600 -0.181 0.000 0.982 124 E CA 0.849 57.161 56.400 -0.147 0.000 0.809 124 E CB -0.559 29.108 29.700 -0.055 0.000 0.756 124 E HN 0.189 nan 8.360 nan 0.000 0.459 125 C N 0.585 119.781 119.300 -0.174 0.000 2.432 125 C HA -0.058 4.395 4.460 -0.013 0.000 0.277 125 C C 2.610 177.352 174.990 -0.412 0.000 1.249 125 C CA 1.537 60.492 59.018 -0.106 0.000 1.725 125 C CB -0.946 26.904 27.740 0.183 0.000 2.028 125 C HN 0.526 nan 8.230 nan 0.000 0.477 126 K N 0.148 119.971 120.400 -0.961 0.000 2.032 126 K HA -0.221 4.092 4.320 -0.013 0.000 0.209 126 K C 2.568 178.742 176.600 -0.710 0.000 1.048 126 K CA 1.673 57.054 56.287 -1.510 0.000 0.927 126 K CB -0.438 31.147 32.500 -1.526 0.000 0.712 126 K HN 0.527 nan 8.250 nan 0.000 0.441 127 R N 0.578 120.799 120.500 -0.465 0.000 2.073 127 R HA -0.116 4.217 4.340 -0.013 0.000 0.234 127 R C 2.282 178.465 176.300 -0.195 0.000 1.134 127 R CA 1.522 57.459 56.100 -0.273 0.000 0.952 127 R CB -0.047 30.133 30.300 -0.199 0.000 0.850 127 R HN 0.180 nan 8.270 nan 0.000 0.433 128 R N -0.279 120.118 120.500 -0.171 0.000 2.081 128 R HA -0.134 4.198 4.340 -0.013 0.000 0.235 128 R C 2.432 178.691 176.300 -0.068 0.000 1.131 128 R CA 1.607 57.650 56.100 -0.095 0.000 0.960 128 R CB -0.300 29.965 30.300 -0.058 0.000 0.856 128 R HN 0.082 nan 8.270 nan 0.000 0.436 129 R N 1.116 121.566 120.500 -0.083 0.000 2.120 129 R HA -0.107 4.225 4.340 -0.013 0.000 0.234 129 R C 2.138 178.452 176.300 0.023 0.000 1.123 129 R CA 2.026 58.144 56.100 0.031 0.000 0.975 129 R CB -0.304 30.028 30.300 0.053 0.000 0.866 129 R HN 0.257 nan 8.270 nan 0.000 0.446 130 S N -1.425 114.228 115.700 -0.077 0.000 2.447 130 S HA -0.123 4.339 4.470 -0.013 0.000 0.233 130 S C 1.769 176.347 174.600 -0.036 0.000 1.006 130 S CA 1.196 59.364 58.200 -0.054 0.000 0.957 130 S CB -0.558 62.581 63.200 -0.102 0.000 0.773 130 S HN 0.563 nan 8.310 nan 0.000 0.507 131 T N -1.293 113.233 114.554 -0.047 0.000 3.100 131 T HA 0.238 4.580 4.350 -0.013 0.000 0.253 131 T C 0.607 175.272 174.700 -0.058 0.000 1.118 131 T CA -0.388 61.682 62.100 -0.050 0.000 1.058 131 T CB -0.208 68.626 68.868 -0.056 0.000 0.953 131 T HN 0.428 nan 8.240 nan 0.000 0.515 132 R N 0.577 121.045 120.500 -0.053 0.000 2.532 132 R HA 0.611 4.943 4.340 -0.013 0.000 0.295 132 R C -1.577 174.651 176.300 -0.120 0.000 0.968 132 R CA -0.673 55.352 56.100 -0.126 0.000 0.916 132 R CB 1.652 31.844 30.300 -0.180 0.000 1.124 132 R HN 0.094 nan 8.270 nan 0.000 0.463 133 V N 5.280 125.076 119.914 -0.197 0.000 2.347 133 V HA 0.308 4.420 4.120 -0.013 0.000 0.280 133 V C -0.778 175.154 176.094 -0.270 0.000 1.021 133 V CA -0.506 61.710 62.300 -0.141 0.000 0.847 133 V CB 0.747 32.509 31.823 -0.102 0.000 0.990 133 V HN 0.666 nan 8.190 nan 0.000 0.444 134 Y N 2.707 122.935 120.300 -0.119 0.000 2.374 134 Y HA 0.599 5.137 4.550 -0.020 0.000 0.322 134 Y C 0.420 176.212 175.900 -0.180 0.000 1.275 134 Y CA -0.507 57.489 58.100 -0.174 0.000 1.307 134 Y CB 1.217 39.534 38.460 -0.239 0.000 1.282 134 Y HN 0.517 nan 8.280 nan 0.000 0.509 135 Q N 3.743 123.516 119.800 -0.045 0.000 2.320 135 Q HA 0.412 4.744 4.340 -0.013 0.000 0.268 135 Q C -2.822 173.082 176.000 -0.160 0.000 1.023 135 Q CA -2.338 53.413 55.803 -0.087 0.000 0.744 135 Q CB 0.984 29.681 28.738 -0.069 0.000 1.246 135 Q HN 0.345 nan 8.270 nan 0.000 0.462 136 P HA 0.272 nan 4.420 nan 0.000 0.270 136 P C -2.594 174.620 177.300 -0.145 0.000 1.223 136 P CA -1.067 61.962 63.100 -0.120 0.000 0.785 136 P CB -0.135 31.516 31.700 -0.081 0.000 0.923 137 P HA 0.087 nan 4.420 nan 0.000 0.274 137 P C -0.513 176.686 177.300 -0.169 0.000 1.231 137 P CA -0.107 62.947 63.100 -0.076 0.000 0.790 137 P CB 0.431 32.105 31.700 -0.044 0.000 0.951 138 D N 0.342 120.660 120.400 -0.137 0.000 2.487 138 D HA 0.023 4.655 4.640 -0.013 0.000 0.243 138 D C 0.914 177.150 176.300 -0.106 0.000 1.154 138 D CA 0.691 54.564 54.000 -0.211 0.000 0.876 138 D CB 0.142 40.972 40.800 0.050 0.000 1.161 138 D HN 0.212 nan 8.370 nan 0.000 0.478 139 S N 2.918 118.530 115.700 -0.147 0.000 2.589 139 S HA 0.261 4.723 4.470 -0.013 0.000 0.265 139 S C -2.357 172.357 174.600 0.190 0.000 1.342 139 S CA -1.238 56.998 58.200 0.060 0.000 1.005 139 S CB 0.462 63.759 63.200 0.162 0.000 0.909 139 S HN 0.090 nan 8.310 nan 0.000 0.555 140 P HA 0.217 nan 4.420 nan 0.000 0.265 140 P C 0.701 178.189 177.300 0.313 0.000 1.193 140 P CA 1.171 64.386 63.100 0.191 0.000 0.765 140 P CB 0.070 31.850 31.700 0.134 0.000 0.823 141 G N 1.996 110.959 108.800 0.271 0.000 2.168 141 G HA2 -0.370 3.583 3.960 -0.013 0.000 0.257 141 G HA3 -0.370 3.583 3.960 -0.013 0.000 0.257 141 G C 0.770 175.805 174.900 0.225 0.000 0.997 141 G CA 0.354 45.623 45.100 0.283 0.000 0.708 141 G HN 0.525 nan 8.290 nan 0.000 0.520 142 Y N -0.355 120.010 120.300 0.108 0.000 2.242 142 Y HA 0.156 4.711 4.550 0.009 0.000 0.291 142 Y C 2.333 178.199 175.900 -0.057 0.000 1.137 142 Y CA 1.913 59.971 58.100 -0.071 0.000 1.181 142 Y CB -0.424 38.077 38.460 0.069 0.000 0.989 142 Y HN 0.323 nan 8.280 nan 0.000 0.527 143 F N 0.950 120.900 119.950 -0.000 0.000 2.075 143 F HA -0.248 4.268 4.527 -0.018 0.000 0.297 143 F C 2.163 177.966 175.800 0.004 0.000 1.113 143 F CA 2.336 60.323 58.000 -0.022 0.000 1.218 143 F CB -0.424 38.577 39.000 0.003 0.000 0.984 143 F HN 0.028 nan 8.300 nan 0.000 0.472 144 D N -0.457 120.049 120.400 0.176 0.000 2.149 144 D HA -0.071 4.562 4.640 -0.013 0.000 0.201 144 D C 2.396 178.655 176.300 -0.067 0.000 0.972 144 D CA 1.400 55.475 54.000 0.126 0.000 0.835 144 D CB -0.858 40.060 40.800 0.197 0.000 0.966 144 D HN 0.445 nan 8.370 nan 0.000 0.476 145 G N -1.231 107.400 108.800 -0.283 0.000 2.448 145 G HA2 -0.205 3.747 3.960 -0.013 0.000 0.218 145 G HA3 -0.205 3.747 3.960 -0.013 0.000 0.218 145 G C 1.398 175.951 174.900 -0.578 0.000 1.135 145 G CA 0.930 45.688 45.100 -0.569 0.000 0.784 145 G HN 0.325 nan 8.290 nan 0.000 0.543 146 H N -2.152 116.473 119.070 -0.742 0.000 1.855 146 H HA 0.200 4.751 4.556 -0.008 0.000 0.178 146 H C 2.295 177.345 175.328 -0.465 0.000 0.923 146 H CA 0.569 56.248 56.048 -0.614 0.000 0.993 146 H CB 0.012 29.234 29.762 -0.900 0.000 1.078 146 H HN -0.066 nan 8.280 nan 0.000 0.349 147 V N 0.939 120.479 119.914 -0.624 0.000 2.255 147 V HA -0.269 3.843 4.120 -0.013 0.000 0.247 147 V C 2.286 178.150 176.094 -0.384 0.000 1.051 147 V CA 2.223 64.224 62.300 -0.498 0.000 1.018 147 V CB -0.688 30.862 31.823 -0.454 0.000 0.641 147 V HN 0.574 nan 8.190 nan 0.000 0.445 148 W N 1.415 122.319 121.300 -0.660 0.000 2.407 148 W HA 0.006 4.656 4.660 -0.016 0.000 0.305 148 W C -1.190 175.255 176.519 -0.123 0.000 1.196 148 W CA 0.786 57.911 57.345 -0.366 0.000 1.311 148 W CB -1.012 28.259 29.460 -0.315 0.000 1.135 148 W HN 0.294 nan 8.180 nan 0.000 0.514 152 L N 1.701 122.570 121.223 -0.591 0.000 2.083 152 L HA -0.154 4.178 4.340 -0.013 0.000 0.209 152 L C 2.394 179.061 176.870 -0.339 0.000 1.083 152 L CA 2.141 56.648 54.840 -0.555 0.000 0.752 152 L CB -0.402 41.419 42.059 -0.397 0.000 0.899 152 L HN 0.243 nan 8.230 nan 0.000 0.433 153 K N -0.294 119.976 120.400 -0.218 0.000 2.032 153 K HA -0.284 4.028 4.320 -0.013 0.000 0.209 153 K C 2.373 178.931 176.600 -0.071 0.000 1.048 153 K CA 1.745 57.959 56.287 -0.121 0.000 0.927 153 K CB -0.342 32.111 32.500 -0.079 0.000 0.712 153 K HN 0.109 nan 8.250 nan 0.000 0.441 154 Y N 1.921 122.095 120.300 -0.211 0.000 2.128 154 Y HA -0.217 4.326 4.550 -0.012 0.000 0.284 154 Y C 2.047 177.810 175.900 -0.228 0.000 1.154 154 Y CA 1.601 59.599 58.100 -0.171 0.000 1.149 154 Y CB -0.210 38.185 38.460 -0.108 0.000 0.976 154 Y HN 0.058 nan 8.280 nan 0.000 0.505 155 R N 0.365 120.600 120.500 -0.442 0.000 2.081 155 R HA -0.188 4.144 4.340 -0.013 0.000 0.235 155 R C 2.284 178.355 176.300 -0.382 0.000 1.131 155 R CA 1.499 57.263 56.100 -0.560 0.000 0.960 155 R CB -1.088 28.837 30.300 -0.625 0.000 0.856 155 R HN 0.533 nan 8.270 nan 0.000 0.436 156 Q N 1.754 121.388 119.800 -0.275 0.000 2.050 156 Q HA -0.122 4.210 4.340 -0.013 0.000 0.202 156 Q C 0.056 175.958 176.000 -0.163 0.000 0.980 156 Q CA 1.195 56.881 55.803 -0.194 0.000 0.840 156 Q CB 0.021 28.672 28.738 -0.144 0.000 0.898 156 Q HN 0.418 nan 8.270 nan 0.000 0.424 160 D N 0.436 120.746 120.400 -0.151 0.000 2.463 160 D HA 0.150 4.782 4.640 -0.013 0.000 0.224 160 D C 0.257 176.473 176.300 -0.139 0.000 1.174 160 D CA -0.352 53.575 54.000 -0.121 0.000 0.829 160 D CB 0.065 40.819 40.800 -0.077 0.000 0.993 160 D HN 0.226 nan 8.370 nan 0.000 0.497 161 I N 1.458 121.884 120.570 -0.239 0.000 2.932 161 I HA -0.096 4.066 4.170 -0.013 0.000 0.295 161 I C 1.145 177.099 176.117 -0.272 0.000 1.227 161 I CA 0.765 61.836 61.300 -0.382 0.000 1.429 161 I CB 0.918 38.468 38.000 -0.750 0.000 1.339 161 I HN 0.173 nan 8.210 nan 0.000 0.589 162 T N 2.986 117.483 114.554 -0.095 0.000 3.223 162 T HA 0.252 4.595 4.350 -0.013 0.000 0.259 162 T C -0.680 174.180 174.700 0.266 0.000 1.015 162 T CA -0.582 61.590 62.100 0.120 0.000 0.908 162 T CB -0.475 68.524 68.868 0.217 0.000 1.054 162 T HN 0.678 nan 8.240 nan 0.000 0.567 163 W N -0.449 120.792 121.300 -0.097 0.000 3.066 163 W HA 0.697 5.348 4.660 -0.014 0.000 0.330 163 W C -1.449 174.965 176.519 -0.175 0.000 1.253 163 W CA -1.195 56.079 57.345 -0.118 0.000 1.187 163 W CB 0.769 30.167 29.460 -0.104 0.000 1.434 163 W HN -0.145 nan 8.180 nan 0.000 0.572 164 E N 1.347 121.515 120.200 -0.053 0.000 2.338 164 E HA 0.369 4.711 4.350 -0.013 0.000 0.272 164 E C -0.852 175.562 176.600 -0.309 0.000 1.029 164 E CA -0.498 55.795 56.400 -0.177 0.000 0.872 164 E CB 1.733 31.389 29.700 -0.074 0.000 1.015 164 E HN 0.315 nan 8.360 nan 0.000 0.417 165 V N 3.538 123.203 119.914 -0.415 0.000 2.540 165 V HA 0.182 4.295 4.120 -0.013 0.000 0.302 165 V C -0.194 175.632 176.094 -0.446 0.000 1.035 165 V CA -0.921 61.037 62.300 -0.569 0.000 0.873 165 V CB 1.904 33.197 31.823 -0.882 0.000 0.992 165 V HN 0.398 nan 8.190 nan 0.000 0.428 166 V N 5.313 125.011 119.914 -0.361 0.000 2.368 166 V HA 0.317 4.430 4.120 -0.013 0.000 0.266 166 V C -0.571 175.483 176.094 -0.066 0.000 1.045 166 V CA -0.519 61.710 62.300 -0.118 0.000 0.899 166 V CB 0.137 31.969 31.823 0.014 0.000 1.006 166 V HN 0.695 nan 8.190 nan 0.000 0.470 167 Y N 5.438 125.819 120.300 0.136 0.000 2.304 167 Y HA 0.594 5.136 4.550 -0.014 0.000 0.328 167 Y C 0.253 176.269 175.900 0.193 0.000 1.123 167 Y CA -0.344 57.878 58.100 0.204 0.000 1.218 167 Y CB 0.891 39.430 38.460 0.132 0.000 1.207 167 Y HN 0.438 nan 8.280 nan 0.000 0.495 168 L N 2.727 124.161 121.223 0.351 0.000 2.354 168 L HA 0.365 4.697 4.340 -0.013 0.000 0.269 168 L C -0.687 176.306 176.870 0.205 0.000 1.005 168 L CA -1.138 53.841 54.840 0.232 0.000 0.819 168 L CB 1.732 43.900 42.059 0.180 0.000 1.311 168 L HN 0.485 nan 8.230 nan 0.000 0.423 169 D N 1.414 121.905 120.400 0.151 0.000 2.374 169 D HA 0.139 4.772 4.640 -0.013 0.000 0.240 169 D C 1.113 177.473 176.300 0.101 0.000 1.229 169 D CA -0.022 54.053 54.000 0.126 0.000 0.895 169 D CB 1.684 42.544 40.800 0.100 0.000 1.046 169 D HN 0.670 nan 8.370 nan 0.000 0.498 170 G N 2.425 111.287 108.800 0.103 0.000 2.559 170 G HA2 -0.226 3.727 3.960 -0.013 0.000 0.216 170 G HA3 -0.226 3.727 3.960 -0.013 0.000 0.216 170 G C 1.411 176.345 174.900 0.057 0.000 1.126 170 G CA 1.150 46.294 45.100 0.074 0.000 0.778 170 G HN 0.574 nan 8.290 nan 0.000 0.543 171 T N -1.313 113.277 114.554 0.060 0.000 3.085 171 T HA 0.163 4.505 4.350 -0.013 0.000 0.263 171 T C 1.139 175.861 174.700 0.037 0.000 1.127 171 T CA 0.098 62.224 62.100 0.043 0.000 1.103 171 T CB -0.007 68.887 68.868 0.043 0.000 0.921 171 T HN 0.220 nan 8.240 nan 0.000 0.510 172 K N 2.792 123.218 120.400 0.044 0.000 2.336 172 K HA 0.282 4.594 4.320 -0.013 0.000 0.262 172 K C 0.786 177.406 176.600 0.033 0.000 0.992 172 K CA -0.127 56.183 56.287 0.039 0.000 0.927 172 K CB 0.437 32.964 32.500 0.044 0.000 0.956 172 K HN 0.468 nan 8.250 nan 0.000 0.495 173 S N 0.535 116.253 115.700 0.030 0.000 2.589 173 S HA -0.019 4.444 4.470 -0.013 0.000 0.265 173 S C 1.054 175.676 174.600 0.037 0.000 1.342 173 S CA -0.463 57.753 58.200 0.027 0.000 1.005 173 S CB 1.050 64.263 63.200 0.022 0.000 0.909 173 S HN 0.685 nan 8.310 nan 0.000 0.555 174 E N 0.580 120.799 120.200 0.031 0.000 2.065 174 E HA -0.273 4.069 4.350 -0.013 0.000 0.201 174 E C 1.934 178.580 176.600 0.077 0.000 1.016 174 E CA 1.941 58.366 56.400 0.041 0.000 0.818 174 E CB -0.204 29.506 29.700 0.016 0.000 0.749 174 E HN 0.869 nan 8.360 nan 0.000 0.453 175 E N 0.958 121.196 120.200 0.063 0.000 2.077 175 E HA -0.205 4.137 4.350 -0.013 0.000 0.193 175 E C 1.721 178.400 176.600 0.130 0.000 0.989 175 E CA 1.525 57.987 56.400 0.104 0.000 0.800 175 E CB -0.212 29.519 29.700 0.052 0.000 0.746 175 E HN 0.151 nan 8.360 nan 0.000 0.452 176 D N -0.168 120.276 120.400 0.073 0.000 2.097 176 D HA -0.154 4.478 4.640 -0.013 0.000 0.195 176 D C 2.039 178.364 176.300 0.042 0.000 0.989 176 D CA 1.145 55.175 54.000 0.049 0.000 0.827 176 D CB -0.211 40.612 40.800 0.038 0.000 0.966 176 D HN 0.291 nan 8.370 nan 0.000 0.456 177 L N -0.322 120.934 121.223 0.055 0.000 2.017 177 L HA -0.143 4.189 4.340 -0.013 0.000 0.208 177 L C 2.538 179.425 176.870 0.028 0.000 1.073 177 L CA 1.065 55.927 54.840 0.038 0.000 0.745 177 L CB -0.593 41.494 42.059 0.047 0.000 0.894 177 L HN 0.057 nan 8.230 nan 0.000 0.432 178 F N 0.749 120.674 119.950 -0.040 0.000 2.065 178 F HA -0.266 4.253 4.527 -0.013 0.000 0.298 178 F C 2.165 177.945 175.800 -0.032 0.000 1.112 178 F CA 1.687 59.655 58.000 -0.053 0.000 1.212 178 F CB -0.371 38.576 39.000 -0.088 0.000 0.975 178 F HN -0.126 nan 8.300 nan 0.000 0.476 179 L N 0.008 121.054 121.223 -0.295 0.000 2.046 179 L HA -0.234 4.098 4.340 -0.013 0.000 0.208 179 L C 2.723 179.461 176.870 -0.220 0.000 1.077 179 L CA 1.809 56.441 54.840 -0.347 0.000 0.747 179 L CB -0.945 41.058 42.059 -0.094 0.000 0.896 179 L HN 0.335 nan 8.230 nan 0.000 0.432 180 Q N 0.033 119.756 119.800 -0.128 0.000 2.061 180 Q HA -0.202 4.130 4.340 -0.013 0.000 0.204 180 Q C 2.239 178.170 176.000 -0.115 0.000 0.984 180 Q CA 2.233 57.989 55.803 -0.078 0.000 0.846 180 Q CB 0.037 28.758 28.738 -0.028 0.000 0.902 180 Q HN 0.362 nan 8.270 nan 0.000 0.421 181 V N 0.100 119.893 119.914 -0.201 0.000 2.307 181 V HA -0.248 3.864 4.120 -0.013 0.000 0.245 181 V C 2.044 177.984 176.094 -0.256 0.000 1.045 181 V CA 1.919 64.026 62.300 -0.321 0.000 1.024 181 V CB -0.933 30.583 31.823 -0.513 0.000 0.651 181 V HN 0.452 nan 8.190 nan 0.000 0.449 182 Y N 1.372 121.406 120.300 -0.442 0.000 2.151 182 Y HA -0.295 4.247 4.550 -0.013 0.000 0.284 182 Y C 2.541 178.301 175.900 -0.233 0.000 1.166 182 Y CA 2.274 60.125 58.100 -0.415 0.000 1.163 182 Y CB -0.157 37.819 38.460 -0.807 0.000 0.974 182 Y HN 0.365 nan 8.280 nan 0.000 0.511 183 E N -0.604 119.510 120.200 -0.143 0.000 2.110 183 E HA -0.231 4.111 4.350 -0.013 0.000 0.193 183 E C 1.776 178.313 176.600 -0.106 0.000 0.988 183 E CA 1.400 57.740 56.400 -0.100 0.000 0.804 183 E CB -0.204 29.473 29.700 -0.038 0.000 0.745 183 E HN 0.575 nan 8.360 nan 0.000 0.458 184 D N 0.002 120.363 120.400 -0.065 0.000 2.097 184 D HA -0.152 4.480 4.640 -0.013 0.000 0.197 184 D C 1.848 178.144 176.300 -0.006 0.000 0.984 184 D CA 0.546 54.556 54.000 0.017 0.000 0.826 184 D CB 0.062 40.949 40.800 0.145 0.000 0.973 184 D HN -0.005 nan 8.370 nan 0.000 0.460 185 L N 1.237 122.422 121.223 -0.064 0.000 2.017 185 L HA -0.073 4.260 4.340 -0.013 0.000 0.208 185 L C 2.265 178.989 176.870 -0.244 0.000 1.073 185 L CA 1.554 56.339 54.840 -0.093 0.000 0.745 185 L CB -0.983 40.988 42.059 -0.146 0.000 0.894 185 L HN 0.410 nan 8.230 nan 0.000 0.432 186 I N -3.030 117.298 120.570 -0.404 0.000 2.423 186 I HA -0.312 3.850 4.170 -0.013 0.000 0.254 186 I C 1.978 177.979 176.117 -0.193 0.000 1.151 186 I CA 1.414 62.495 61.300 -0.365 0.000 1.421 186 I CB -0.802 36.937 38.000 -0.436 0.000 1.079 186 I HN 0.399 nan 8.210 nan 0.000 0.431 187 Q N 0.904 120.625 119.800 -0.132 0.000 2.230 187 Q HA -0.088 4.244 4.340 -0.013 0.000 0.202 187 Q C 1.855 177.837 176.000 -0.031 0.000 0.963 187 Q CA 1.000 56.766 55.803 -0.061 0.000 0.866 187 Q CB -0.035 28.685 28.738 -0.030 0.000 0.931 187 Q HN 0.628 nan 8.270 nan 0.000 0.452 188 E N 0.439 120.622 120.200 -0.029 0.000 2.250 188 E HA 0.049 4.391 4.350 -0.013 0.000 0.192 188 E C 0.980 177.564 176.600 -0.026 0.000 0.986 188 E CA 0.219 56.653 56.400 0.057 0.000 0.849 188 E CB 0.235 30.059 29.700 0.207 0.000 0.797 188 E HN 0.305 nan 8.360 nan 0.000 0.482 189 L N 0.000 121.072 121.223 -0.252 0.000 2.949 189 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 189 L CA 0.000 54.617 54.840 -0.372 0.000 0.813 189 L CB 0.000 41.803 42.059 -0.427 0.000 0.961 189 L HN 0.000 nan 8.230 nan 0.000 0.502