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 2pn7_1_A DATA FIRST_RESID 14 DATA SEQUENCE EESFLYFAYG SNLLTERIHL RNPSAAFFCV ARLQDFKLDF GNSQGKTSQT DATA SEQUENCE WHGGIATIFQ SPGDEVWGVV WKMNKSNLNS LDEQEGVKSG MYVVIEVKVA DATA SEQUENCE TQEGKEITCR SYLMTNYESA PPSPQYKKII CMGAKENGLP LEYQEKLKAI DATA SEQUENCE EPNDYTGKVS EEIEDIIKK 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 14 E HA 0.000 nan 4.350 nan 0.000 0.291 14 E C 0.000 176.629 176.600 0.049 0.000 1.382 14 E CA 0.000 56.426 56.400 0.043 0.000 0.976 14 E CB 0.000 29.717 29.700 0.028 0.000 0.812 15 E N 1.056 121.284 120.200 0.045 0.000 2.158 15 E HA 0.126 4.476 4.350 0.000 0.000 0.191 15 E C 0.060 176.708 176.600 0.081 0.000 0.982 15 E CA 0.756 57.187 56.400 0.052 0.000 0.823 15 E CB 0.450 30.172 29.700 0.036 0.000 0.766 15 E HN -0.025 nan 8.360 nan 0.000 0.468 16 S N -1.099 114.643 115.700 0.071 0.000 2.607 16 S HA 0.621 5.091 4.470 0.000 0.000 0.303 16 S C -0.928 173.758 174.600 0.143 0.000 1.086 16 S CA -0.709 57.526 58.200 0.057 0.000 0.995 16 S CB 0.874 64.053 63.200 -0.035 0.000 1.084 16 S HN 0.287 nan 8.310 nan 0.000 0.507 17 F N -0.252 119.680 119.950 -0.030 0.000 2.650 17 F HA 0.785 5.312 4.527 0.000 0.000 0.320 17 F C -1.783 173.989 175.800 -0.048 0.000 1.091 17 F CA -1.370 56.605 58.000 -0.041 0.000 0.962 17 F CB 0.648 39.640 39.000 -0.013 0.000 1.363 17 F HN 0.306 nan 8.300 nan 0.000 0.482 18 L N 2.494 123.728 121.223 0.020 0.000 2.307 18 L HA 0.458 4.798 4.340 0.000 0.000 0.284 18 L C -1.481 175.523 176.870 0.223 0.000 1.023 18 L CA -1.027 53.766 54.840 -0.078 0.000 0.810 18 L CB 1.684 43.627 42.059 -0.193 0.000 1.231 18 L HN 0.751 nan 8.230 nan 0.000 0.423 19 Y N 3.875 124.223 120.300 0.080 0.000 2.391 19 Y HA 0.458 5.008 4.550 0.000 0.000 0.341 19 Y C -1.556 174.522 175.900 0.297 0.000 0.965 19 Y CA -1.675 56.579 58.100 0.258 0.000 1.067 19 Y CB 1.663 40.304 38.460 0.301 0.000 1.199 19 Y HN 0.388 nan 8.280 nan 0.000 0.450 20 F N 6.351 126.133 119.950 -0.281 0.000 2.332 20 F HA 0.798 5.325 4.527 0.000 0.000 0.368 20 F C -0.599 174.868 175.800 -0.556 0.000 1.110 20 F CA -0.810 56.981 58.000 -0.347 0.000 1.087 20 F CB 0.318 39.239 39.000 -0.132 0.000 1.235 20 F HN 0.719 nan 8.300 nan 0.000 0.470 21 A N 5.882 128.097 122.820 -1.009 0.000 2.301 21 A HA 0.440 4.760 4.320 0.000 0.000 0.298 21 A C -0.854 176.274 177.584 -0.759 0.000 1.185 21 A CA -0.366 51.199 52.037 -0.786 0.000 0.830 21 A CB -0.056 18.786 19.000 -0.265 0.000 1.112 21 A HN 0.954 nan 8.150 nan 0.000 0.508 22 Y N 0.746 120.772 120.300 -0.458 0.000 2.499 22 Y HA 0.527 5.077 4.550 0.000 0.000 0.253 22 Y C 0.778 176.607 175.900 -0.119 0.000 1.105 22 Y CA -0.257 57.643 58.100 -0.334 0.000 1.240 22 Y CB -0.407 37.887 38.460 -0.277 0.000 1.289 22 Y HN 0.638 nan 8.280 nan 0.000 0.534 23 G N 0.803 109.415 108.800 -0.314 0.000 3.194 23 G HA2 0.242 4.202 3.960 0.000 0.000 0.160 23 G HA3 0.242 4.202 3.960 0.000 0.000 0.160 23 G C 0.916 175.685 174.900 -0.219 0.000 1.267 23 G CA -0.022 44.968 45.100 -0.183 0.000 0.962 23 G HN 0.225 nan 8.290 nan 0.000 0.612 24 S N 0.178 115.715 115.700 -0.272 0.000 2.442 24 S HA -0.111 4.359 4.470 0.000 0.000 0.236 24 S C 1.521 176.091 174.600 -0.051 0.000 1.007 24 S CA 1.363 59.421 58.200 -0.238 0.000 0.965 24 S CB -0.262 62.815 63.200 -0.204 0.000 0.773 24 S HN 0.365 nan 8.310 nan 0.000 0.504 25 N N 1.496 120.178 118.700 -0.029 0.000 2.521 25 N HA 0.219 4.959 4.740 0.000 0.000 0.188 25 N C 1.289 176.914 175.510 0.191 0.000 1.146 25 N CA 0.233 53.306 53.050 0.039 0.000 0.893 25 N CB -0.463 38.071 38.487 0.079 0.000 0.975 25 N HN 0.466 nan 8.380 nan 0.000 0.451 26 L N -0.167 121.120 121.223 0.108 0.000 2.079 26 L HA -0.113 4.227 4.340 0.000 0.000 0.210 26 L C 0.741 177.749 176.870 0.230 0.000 1.081 26 L CA 0.547 55.486 54.840 0.165 0.000 0.752 26 L CB -0.295 41.793 42.059 0.048 0.000 0.896 26 L HN 0.153 nan 8.230 nan 0.000 0.433 27 L N -0.348 120.951 121.223 0.126 0.000 2.313 27 L HA 0.069 4.409 4.340 0.000 0.000 0.282 27 L C 1.295 178.205 176.870 0.067 0.000 1.092 27 L CA 0.627 55.526 54.840 0.098 0.000 0.831 27 L CB 1.131 43.219 42.059 0.049 0.000 1.159 27 L HN -0.045 nan 8.230 nan 0.000 0.442 28 T N 2.300 116.899 114.554 0.076 0.000 2.674 28 T HA -0.172 4.178 4.350 0.000 0.000 0.265 28 T C 1.373 175.909 174.700 -0.273 0.000 1.039 28 T CA 2.111 64.136 62.100 -0.125 0.000 1.150 28 T CB -0.131 68.713 68.868 -0.041 0.000 0.864 28 T HN 0.738 nan 8.240 nan 0.000 0.427 29 E N 0.543 120.694 120.200 -0.082 0.000 2.171 29 E HA -0.219 4.131 4.350 0.000 0.000 0.197 29 E C 2.322 178.931 176.600 0.016 0.000 0.997 29 E CA 1.043 57.443 56.400 -0.002 0.000 0.810 29 E CB -0.103 29.618 29.700 0.034 0.000 0.738 29 E HN 0.201 nan 8.360 nan 0.000 0.467 30 R N 1.316 121.819 120.500 0.006 0.000 2.051 30 R HA -0.008 4.332 4.340 0.000 0.000 0.225 30 R C 2.119 178.411 176.300 -0.012 0.000 1.155 30 R CA 1.129 57.257 56.100 0.046 0.000 0.945 30 R CB -0.881 29.483 30.300 0.107 0.000 0.840 30 R HN 0.204 nan 8.270 nan 0.000 0.432 31 I N 0.421 120.918 120.570 -0.122 0.000 2.236 31 I HA -0.366 3.804 4.170 0.000 0.000 0.249 31 I C 1.612 177.659 176.117 -0.116 0.000 1.102 31 I CA 1.953 63.114 61.300 -0.232 0.000 1.365 31 I CB -0.158 37.467 38.000 -0.625 0.000 1.051 31 I HN 0.434 nan 8.210 nan 0.000 0.420 32 H N -0.486 118.476 119.070 -0.180 0.000 2.524 32 H HA -0.094 4.462 4.556 0.000 0.000 0.282 32 H C 1.905 177.186 175.328 -0.078 0.000 1.016 32 H CA 0.820 56.791 56.048 -0.128 0.000 1.270 32 H CB 0.225 29.939 29.762 -0.081 0.000 1.394 32 H HN 0.381 nan 8.280 nan 0.000 0.568 33 L N -0.354 120.905 121.223 0.059 0.000 2.217 33 L HA -0.000 4.340 4.340 0.000 0.000 0.211 33 L C 1.688 178.554 176.870 -0.007 0.000 1.107 33 L CA 1.425 56.279 54.840 0.023 0.000 0.783 33 L CB -0.216 41.856 42.059 0.021 0.000 0.919 33 L HN 0.001 nan 8.230 nan 0.000 0.442 34 R N 0.452 120.941 120.500 -0.019 0.000 2.282 34 R HA 0.287 4.627 4.340 0.000 0.000 0.195 34 R C -0.088 176.185 176.300 -0.045 0.000 0.909 34 R CA 0.262 56.340 56.100 -0.036 0.000 1.039 34 R CB -0.047 30.226 30.300 -0.046 0.000 1.015 34 R HN 0.559 nan 8.270 nan 0.000 0.513 35 N N 1.350 120.021 118.700 -0.048 0.000 2.765 35 N HA 0.153 4.893 4.740 0.000 0.000 0.277 35 N C -2.302 173.173 175.510 -0.058 0.000 1.750 35 N CA -1.125 51.891 53.050 -0.056 0.000 0.827 35 N CB 1.673 40.111 38.487 -0.081 0.000 1.200 35 N HN -0.096 nan 8.380 nan 0.000 0.494 36 P HA -0.157 nan 4.420 nan 0.000 0.217 36 P C 1.316 178.414 177.300 -0.337 0.000 1.148 36 P CA 1.409 64.341 63.100 -0.279 0.000 0.828 36 P CB 0.183 31.770 31.700 -0.187 0.000 0.783 37 S N -1.525 114.089 115.700 -0.143 0.000 2.603 37 S HA 0.292 4.762 4.470 0.000 0.000 0.220 37 S C 1.117 175.719 174.600 0.004 0.000 0.967 37 S CA -0.170 57.984 58.200 -0.077 0.000 0.920 37 S CB -0.864 62.313 63.200 -0.037 0.000 0.773 37 S HN 0.183 nan 8.310 nan 0.000 0.529 38 A N 1.415 124.254 122.820 0.030 0.000 2.546 38 A HA 0.604 4.924 4.320 0.000 0.000 0.243 38 A C 0.457 178.250 177.584 0.348 0.000 1.063 38 A CA 0.209 52.319 52.037 0.122 0.000 0.757 38 A CB -0.277 18.684 19.000 -0.064 0.000 0.991 38 A HN 0.945 nan 8.150 nan 0.000 0.503 39 A N 2.426 125.498 122.820 0.420 0.000 2.355 39 A HA 0.604 4.924 4.320 0.000 0.000 0.317 39 A C -0.380 177.571 177.584 0.611 0.000 1.094 39 A CA -0.611 51.720 52.037 0.490 0.000 0.764 39 A CB 0.473 19.649 19.000 0.292 0.000 1.230 39 A HN 1.291 nan 8.150 nan 0.000 0.448 40 F N 2.935 123.126 119.950 0.401 0.000 2.602 40 F HA 0.251 4.778 4.527 0.000 0.000 0.385 40 F C 0.400 176.229 175.800 0.048 0.000 1.063 40 F CA 0.448 58.430 58.000 -0.030 0.000 1.233 40 F CB 0.244 39.173 39.000 -0.118 0.000 1.067 40 F HN 0.627 nan 8.300 nan 0.000 0.564 41 F N 5.744 125.109 119.950 -0.975 0.000 2.482 41 F HA 0.271 4.798 4.527 0.000 0.000 0.278 41 F C 0.578 175.775 175.800 -1.005 0.000 0.969 41 F CA 0.725 58.305 58.000 -0.700 0.000 1.223 41 F CB 0.270 39.035 39.000 -0.393 0.000 1.140 41 F HN 0.667 nan 8.300 nan 0.000 0.672 42 C N -1.080 117.558 119.300 -1.103 0.000 3.259 42 C HA 0.709 5.169 4.460 0.000 0.000 0.344 42 C C -0.845 173.872 174.990 -0.455 0.000 1.401 42 C CA -1.503 57.021 59.018 -0.824 0.000 1.219 42 C CB 0.636 28.125 27.740 -0.419 0.000 1.521 42 C HN 0.065 nan 8.230 nan 0.000 0.455 43 V N 1.562 121.439 119.914 -0.063 0.000 2.644 43 V HA 0.833 4.953 4.120 0.000 0.000 0.295 43 V C 0.696 176.900 176.094 0.183 0.000 1.053 43 V CA 0.947 63.318 62.300 0.119 0.000 0.987 43 V CB 1.222 33.172 31.823 0.211 0.000 1.006 43 V HN 1.648 nan 8.190 nan 0.000 0.472 44 A N 4.367 127.343 122.820 0.259 0.000 2.610 44 A HA 0.876 5.196 4.320 0.000 0.000 0.291 44 A C -0.916 176.516 177.584 -0.252 0.000 1.086 44 A CA -0.853 51.212 52.037 0.047 0.000 0.677 44 A CB 1.759 20.758 19.000 -0.003 0.000 1.278 44 A HN 0.746 nan 8.150 nan 0.000 0.414 45 R N 0.565 120.643 120.500 -0.703 0.000 2.480 45 R HA 0.616 4.956 4.340 0.000 0.000 0.306 45 R C -1.930 173.942 176.300 -0.713 0.000 0.958 45 R CA -0.664 54.776 56.100 -1.100 0.000 0.861 45 R CB 1.304 30.656 30.300 -1.579 0.000 1.171 45 R HN 0.641 nan 8.270 nan 0.000 0.445 46 L N 3.789 124.635 121.223 -0.629 0.000 2.257 46 L HA 0.326 4.667 4.340 0.000 0.000 0.290 46 L C -0.441 176.251 176.870 -0.297 0.000 1.044 46 L CA 0.058 54.579 54.840 -0.532 0.000 0.810 46 L CB 1.355 43.023 42.059 -0.652 0.000 1.193 46 L HN 0.634 nan 8.230 nan 0.000 0.425 47 Q N 2.992 122.676 119.800 -0.193 0.000 2.299 47 Q HA 0.159 4.499 4.340 0.000 0.000 0.246 47 Q C -0.364 175.681 176.000 0.075 0.000 0.935 47 Q CA 0.163 55.917 55.803 -0.081 0.000 0.887 47 Q CB 1.048 29.733 28.738 -0.087 0.000 1.223 47 Q HN 0.697 nan 8.270 nan 0.000 0.439 48 D N 1.326 121.743 120.400 0.028 0.000 2.907 48 D HA -0.221 4.419 4.640 0.000 0.000 0.226 48 D C -1.101 175.141 176.300 -0.096 0.000 1.141 48 D CA 0.949 54.936 54.000 -0.023 0.000 0.779 48 D CB -1.407 39.367 40.800 -0.044 0.000 1.095 48 D HN 0.281 nan 8.370 nan 0.000 0.430 49 F N 0.233 120.081 119.950 -0.169 0.000 2.578 49 F HA 0.401 4.928 4.527 0.000 0.000 0.311 49 F C 0.395 176.023 175.800 -0.286 0.000 1.094 49 F CA -0.793 57.068 58.000 -0.231 0.000 0.923 49 F CB 2.039 40.910 39.000 -0.215 0.000 1.230 49 F HN -0.353 nan 8.300 nan 0.000 0.450 50 K N 3.459 123.657 120.400 -0.337 0.000 2.270 50 K HA 0.578 4.898 4.320 0.000 0.000 0.255 50 K C -1.314 175.045 176.600 -0.400 0.000 0.936 50 K CA -0.908 55.140 56.287 -0.398 0.000 0.809 50 K CB 1.777 33.909 32.500 -0.614 0.000 1.131 50 K HN 0.651 nan 8.250 nan 0.000 0.427 51 L N 2.973 124.088 121.223 -0.181 0.000 2.426 51 L HA 0.260 4.600 4.340 0.000 0.000 0.271 51 L C -0.555 176.231 176.870 -0.139 0.000 1.169 51 L CA 0.900 55.636 54.840 -0.174 0.000 0.836 51 L CB 0.884 42.907 42.059 -0.058 0.000 1.112 51 L HN 0.745 nan 8.230 nan 0.000 0.465 52 D N 1.864 122.130 120.400 -0.223 0.000 2.596 52 D HA 0.522 5.162 4.640 0.000 0.000 0.262 52 D C -1.755 174.247 176.300 -0.498 0.000 1.210 52 D CA -0.195 53.762 54.000 -0.071 0.000 0.873 52 D CB 1.202 42.204 40.800 0.337 0.000 1.408 52 D HN 0.226 nan 8.370 nan 0.000 0.441 53 F N -0.079 119.968 119.950 0.162 0.000 2.556 53 F HA 0.762 5.289 4.527 0.000 0.000 0.314 53 F C 0.776 176.639 175.800 0.104 0.000 1.106 53 F CA -0.446 57.624 58.000 0.118 0.000 0.911 53 F CB 2.665 41.750 39.000 0.142 0.000 1.190 53 F HN 0.347 nan 8.300 nan 0.000 0.448 54 G N 1.261 110.164 108.800 0.172 0.000 2.660 54 G HA2 0.376 4.336 3.960 0.000 0.000 0.290 54 G HA3 0.376 4.336 3.960 0.000 0.000 0.290 54 G C -2.003 172.963 174.900 0.111 0.000 1.432 54 G CA -1.022 44.191 45.100 0.188 0.000 0.807 54 G HN 0.377 nan 8.290 nan 0.000 0.485 55 N N 1.014 119.810 118.700 0.159 0.000 2.457 55 N HA 0.348 5.088 4.740 0.000 0.000 0.250 55 N C 0.151 175.721 175.510 0.100 0.000 0.982 55 N CA -0.260 52.843 53.050 0.088 0.000 0.941 55 N CB 1.782 40.314 38.487 0.075 0.000 1.120 55 N HN 0.542 nan 8.380 nan 0.000 0.505 56 S N 2.690 118.408 115.700 0.030 0.000 2.498 56 S HA -0.019 4.451 4.470 0.000 0.000 0.281 56 S C 0.637 175.254 174.600 0.027 0.000 1.265 56 S CA 0.032 58.242 58.200 0.017 0.000 1.071 56 S CB 0.165 63.311 63.200 -0.089 0.000 0.894 56 S HN 0.485 nan 8.310 nan 0.000 0.491 57 Q N 2.679 122.505 119.800 0.042 0.000 2.481 57 Q HA -0.223 4.117 4.340 0.000 0.000 0.258 57 Q C 0.994 177.008 176.000 0.022 0.000 0.961 57 Q CA 1.213 57.031 55.803 0.024 0.000 1.121 57 Q CB -2.531 26.216 28.738 0.014 0.000 1.503 57 Q HN 1.977 nan 8.270 nan 0.000 0.544 58 G N -0.171 108.650 108.800 0.035 0.000 2.168 58 G HA2 -0.353 3.607 3.960 0.000 0.000 0.257 58 G HA3 -0.353 3.607 3.960 0.000 0.000 0.257 58 G C 0.014 174.928 174.900 0.024 0.000 0.997 58 G CA 0.918 46.036 45.100 0.030 0.000 0.708 58 G HN 0.344 nan 8.290 nan 0.000 0.520 59 K N 1.078 121.489 120.400 0.019 0.000 2.211 59 K HA 0.470 4.790 4.320 0.000 0.000 0.275 59 K C 0.336 176.937 176.600 0.003 0.000 1.024 59 K CA -0.336 55.956 56.287 0.008 0.000 0.887 59 K CB 1.065 33.565 32.500 -0.000 0.000 1.084 59 K HN 0.099 nan 8.250 nan 0.000 0.463 60 T N 1.582 116.134 114.554 -0.004 0.000 2.870 60 T HA -0.035 4.315 4.350 0.000 0.000 0.300 60 T C 0.406 175.064 174.700 -0.070 0.000 0.989 60 T CA -0.089 61.997 62.100 -0.023 0.000 1.139 60 T CB 0.860 69.720 68.868 -0.013 0.000 0.920 60 T HN 0.541 nan 8.240 nan 0.000 0.537 61 S N 3.035 118.686 115.700 -0.081 0.000 2.629 61 S HA -0.048 4.422 4.470 0.000 0.000 0.302 61 S C 1.385 175.793 174.600 -0.319 0.000 1.244 61 S CA -0.407 57.719 58.200 -0.125 0.000 1.098 61 S CB 0.276 63.455 63.200 -0.035 0.000 0.858 61 S HN 0.572 nan 8.310 nan 0.000 0.502 62 Q N 3.748 123.352 119.800 -0.327 0.000 2.378 62 Q HA -0.022 4.318 4.340 0.000 0.000 0.205 62 Q C 1.992 177.616 176.000 -0.628 0.000 0.954 62 Q CA 1.155 56.654 55.803 -0.508 0.000 0.901 62 Q CB -0.598 28.003 28.738 -0.229 0.000 0.981 62 Q HN 0.823 nan 8.270 nan 0.000 0.483 63 T N -0.621 113.659 114.554 -0.457 0.000 2.668 63 T HA -0.128 4.222 4.350 0.000 0.000 0.262 63 T C 1.220 175.554 174.700 -0.609 0.000 1.045 63 T CA 1.226 63.001 62.100 -0.542 0.000 1.152 63 T CB -0.241 68.264 68.868 -0.604 0.000 0.864 63 T HN 0.442 nan 8.240 nan 0.000 0.419 64 W N -0.247 120.874 121.300 -0.298 0.000 2.872 64 W HA 0.269 4.929 4.660 0.000 0.000 0.266 64 W C 0.627 176.999 176.519 -0.246 0.000 1.276 64 W CA -0.321 56.886 57.345 -0.231 0.000 1.471 64 W CB -0.022 29.202 29.460 -0.392 0.000 1.071 64 W HN 0.434 nan 8.180 nan 0.000 0.619 65 H N -0.769 118.208 119.070 -0.156 0.000 2.862 65 H HA -0.080 4.476 4.556 0.000 0.000 0.290 65 H C 0.429 175.587 175.328 -0.284 0.000 1.211 65 H CA 0.805 56.613 56.048 -0.400 0.000 1.140 65 H CB -1.504 27.595 29.762 -1.104 0.000 1.341 65 H HN 0.262 nan 8.280 nan 0.000 0.392 66 G N -1.942 106.823 108.800 -0.058 0.000 2.548 66 G HA2 0.522 4.482 3.960 0.000 0.000 0.301 66 G HA3 0.522 4.482 3.960 0.000 0.000 0.301 66 G C 0.043 174.925 174.900 -0.029 0.000 1.349 66 G CA -0.341 44.747 45.100 -0.021 0.000 0.792 66 G HN 0.504 nan 8.290 nan 0.000 0.481 67 G N -0.317 108.505 108.800 0.037 0.000 2.353 67 G HA2 0.491 4.451 3.960 0.000 0.000 0.239 67 G HA3 0.491 4.451 3.960 0.000 0.000 0.239 67 G C 0.486 175.437 174.900 0.085 0.000 1.295 67 G CA 0.373 45.539 45.100 0.110 0.000 0.884 67 G HN 1.125 nan 8.290 nan 0.000 0.537 68 I N -0.171 120.426 120.570 0.045 0.000 2.947 68 I HA 0.820 4.990 4.170 0.000 0.000 0.314 68 I C 0.494 176.796 176.117 0.309 0.000 1.028 68 I CA -1.406 59.889 61.300 -0.008 0.000 1.077 68 I CB 1.974 39.911 38.000 -0.105 0.000 1.274 68 I HN 0.543 nan 8.210 nan 0.000 0.485 69 A N 2.151 125.240 122.820 0.447 0.000 2.388 69 A HA 0.614 4.934 4.320 0.000 0.000 0.257 69 A C 0.045 177.811 177.584 0.304 0.000 1.095 69 A CA -0.013 52.133 52.037 0.181 0.000 0.791 69 A CB 0.605 19.737 19.000 0.220 0.000 1.029 69 A HN 0.893 nan 8.150 nan 0.000 0.489 70 T N 0.398 115.028 114.554 0.126 0.000 2.769 70 T HA 0.615 4.965 4.350 0.000 0.000 0.306 70 T C -1.201 173.476 174.700 -0.039 0.000 1.400 70 T CA -0.157 62.053 62.100 0.183 0.000 1.007 70 T CB 0.725 69.503 68.868 -0.150 0.000 1.392 70 T HN 1.141 nan 8.240 nan 0.000 0.500 71 I N 0.684 121.257 120.570 0.006 0.000 2.865 71 I HA 0.937 5.107 4.170 0.000 0.000 0.302 71 I C -1.402 174.892 176.117 0.295 0.000 1.140 71 I CA -1.417 59.869 61.300 -0.024 0.000 1.021 71 I CB 2.204 40.069 38.000 -0.225 0.000 1.233 71 I HN 0.713 nan 8.210 nan 0.000 0.427 72 F N 0.680 120.724 119.950 0.156 0.000 2.626 72 F HA 0.626 5.153 4.527 0.000 0.000 0.311 72 F C -0.804 174.806 175.800 -0.316 0.000 1.088 72 F CA -1.087 56.929 58.000 0.028 0.000 0.949 72 F CB 1.210 40.246 39.000 0.059 0.000 1.322 72 F HN 0.527 nan 8.300 nan 0.000 0.461 73 Q N 1.284 120.834 119.800 -0.417 0.000 2.332 73 Q HA 0.469 4.809 4.340 0.000 0.000 0.263 73 Q C -0.606 175.224 176.000 -0.283 0.000 0.979 73 Q CA 0.042 55.391 55.803 -0.757 0.000 0.885 73 Q CB 1.185 29.549 28.738 -0.624 0.000 1.218 73 Q HN 0.726 nan 8.270 nan 0.000 0.405 74 S N 3.253 118.762 115.700 -0.318 0.000 2.392 74 S HA 0.326 4.796 4.470 0.000 0.000 0.246 74 S C -2.833 171.695 174.600 -0.119 0.000 0.999 74 S CA -1.316 56.800 58.200 -0.140 0.000 1.059 74 S CB 0.718 63.828 63.200 -0.151 0.000 1.194 74 S HN 0.245 nan 8.310 nan 0.000 0.421 75 P HA 0.395 nan 4.420 nan 0.000 0.264 75 P C 1.117 178.399 177.300 -0.030 0.000 1.193 75 P CA 1.404 64.472 63.100 -0.053 0.000 0.763 75 P CB 0.681 32.358 31.700 -0.039 0.000 0.810 76 G N 1.974 110.761 108.800 -0.021 0.000 2.424 76 G HA2 -0.173 3.787 3.960 0.000 0.000 0.207 76 G HA3 -0.173 3.787 3.960 0.000 0.000 0.207 76 G C 0.130 175.032 174.900 0.003 0.000 1.061 76 G CA -0.069 45.028 45.100 -0.004 0.000 0.657 76 G HN 0.600 nan 8.290 nan 0.000 0.508 77 D N 1.554 121.948 120.400 -0.010 0.000 2.437 77 D HA 0.595 5.235 4.640 0.000 0.000 0.259 77 D C 0.067 176.370 176.300 0.005 0.000 1.118 77 D CA 0.371 54.375 54.000 0.006 0.000 1.017 77 D CB 1.443 42.239 40.800 -0.006 0.000 1.120 77 D HN 0.620 nan 8.370 nan 0.000 0.541 78 E N -0.878 119.342 120.200 0.035 0.000 2.408 78 E HA 0.546 4.896 4.350 0.000 0.000 0.275 78 E C -1.748 174.874 176.600 0.037 0.000 0.935 78 E CA -0.915 55.478 56.400 -0.011 0.000 0.775 78 E CB 1.823 31.500 29.700 -0.038 0.000 1.277 78 E HN 0.105 nan 8.360 nan 0.000 0.455 79 V N 1.736 121.595 119.914 -0.092 0.000 2.623 79 V HA 0.339 4.459 4.120 0.000 0.000 0.304 79 V C -1.341 174.603 176.094 -0.249 0.000 1.054 79 V CA -0.665 61.617 62.300 -0.029 0.000 0.882 79 V CB 1.207 33.030 31.823 0.001 0.000 1.002 79 V HN 0.679 nan 8.190 nan 0.000 0.424 80 W N 2.803 123.714 121.300 -0.649 0.000 2.448 80 W HA 0.785 5.445 4.660 0.000 0.000 0.339 80 W C 0.701 177.064 176.519 -0.259 0.000 1.124 80 W CA 0.388 57.418 57.345 -0.525 0.000 1.262 80 W CB 1.929 30.834 29.460 -0.926 0.000 1.251 80 W HN 0.832 nan 8.180 nan 0.000 0.597 81 G N -0.230 108.654 108.800 0.140 0.000 2.554 81 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 81 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 81 G C -2.236 172.581 174.900 -0.138 0.000 1.320 81 G CA -0.808 44.145 45.100 -0.246 0.000 0.800 81 G HN 0.279 nan 8.290 nan 0.000 0.481 82 V N 0.131 119.819 119.914 -0.376 0.000 2.540 82 V HA 0.557 4.677 4.120 0.000 0.000 0.302 82 V C -0.172 175.620 176.094 -0.504 0.000 1.035 82 V CA -0.693 61.367 62.300 -0.400 0.000 0.873 82 V CB 1.641 33.142 31.823 -0.536 0.000 0.992 82 V HN 0.606 nan 8.190 nan 0.000 0.428 83 V N 3.833 123.499 119.914 -0.413 0.000 2.383 83 V HA 0.368 4.488 4.120 0.000 0.000 0.275 83 V C -0.688 175.126 176.094 -0.467 0.000 1.036 83 V CA -0.529 61.618 62.300 -0.256 0.000 0.889 83 V CB 0.847 32.671 31.823 0.001 0.000 0.985 83 V HN 0.872 nan 8.190 nan 0.000 0.459 84 W N 3.571 124.829 121.300 -0.071 0.000 2.469 84 W HA 0.553 5.213 4.660 -0.000 0.000 0.320 84 W C 0.294 176.749 176.519 -0.107 0.000 1.086 84 W CA -0.687 56.648 57.345 -0.017 0.000 1.211 84 W CB 1.237 30.754 29.460 0.094 0.000 1.298 84 W HN 0.332 nan 8.180 nan 0.000 0.525 85 K N 3.866 124.338 120.400 0.119 0.000 2.211 85 K HA 0.626 4.946 4.320 0.000 0.000 0.275 85 K C -0.816 175.708 176.600 -0.126 0.000 1.024 85 K CA -0.296 55.919 56.287 -0.120 0.000 0.887 85 K CB 0.658 33.111 32.500 -0.078 0.000 1.084 85 K HN 0.599 nan 8.250 nan 0.000 0.463 86 M N 2.396 121.742 119.600 -0.424 0.000 2.593 86 M HA 0.247 4.727 4.480 0.000 0.000 0.290 86 M C -0.436 175.667 176.300 -0.328 0.000 1.244 86 M CA -0.904 54.142 55.300 -0.423 0.000 0.857 86 M CB 2.054 34.259 32.600 -0.657 0.000 1.738 86 M HN 0.546 nan 8.290 nan 0.000 0.461 87 N N 1.268 119.927 118.700 -0.070 0.000 2.518 87 N HA 0.099 4.840 4.740 0.000 0.000 0.266 87 N C 0.131 175.813 175.510 0.287 0.000 1.196 87 N CA 0.443 53.537 53.050 0.072 0.000 0.947 87 N CB 1.132 39.654 38.487 0.058 0.000 1.098 87 N HN 0.600 nan 8.380 nan 0.000 0.450 88 K N 0.576 121.160 120.400 0.307 0.000 2.362 88 K HA -0.087 4.233 4.320 0.000 0.000 0.200 88 K C 1.771 178.455 176.600 0.139 0.000 1.046 88 K CA 0.813 57.283 56.287 0.305 0.000 0.952 88 K CB 0.044 32.642 32.500 0.164 0.000 0.753 88 K HN 0.614 nan 8.250 nan 0.000 0.466 89 S N 0.654 116.423 115.700 0.115 0.000 2.465 89 S HA -0.171 4.299 4.470 0.000 0.000 0.241 89 S C 1.335 175.982 174.600 0.080 0.000 1.000 89 S CA 1.301 59.542 58.200 0.069 0.000 0.964 89 S CB -0.418 62.813 63.200 0.051 0.000 0.763 89 S HN 0.364 nan 8.310 nan 0.000 0.512 90 N N 0.471 119.267 118.700 0.161 0.000 2.446 90 N HA 0.114 4.854 4.740 0.000 0.000 0.179 90 N C 1.172 176.749 175.510 0.112 0.000 1.054 90 N CA 0.288 53.433 53.050 0.158 0.000 0.905 90 N CB -0.144 38.486 38.487 0.239 0.000 0.973 90 N HN 0.174 nan 8.380 nan 0.000 0.448 91 L N 2.132 123.368 121.223 0.021 0.000 1.978 91 L HA -0.236 4.104 4.340 0.000 0.000 0.218 91 L C 1.761 178.581 176.870 -0.083 0.000 1.075 91 L CA 1.754 56.488 54.840 -0.176 0.000 0.767 91 L CB -1.205 40.675 42.059 -0.298 0.000 0.890 91 L HN 0.190 nan 8.230 nan 0.000 0.434 92 N N -1.042 117.627 118.700 -0.052 0.000 2.094 92 N HA -0.185 4.555 4.740 0.000 0.000 0.191 92 N C 2.118 177.614 175.510 -0.024 0.000 1.023 92 N CA 1.489 54.521 53.050 -0.031 0.000 0.857 92 N CB -0.542 37.932 38.487 -0.023 0.000 1.013 92 N HN 0.368 nan 8.380 nan 0.000 0.426 93 S N 0.324 116.013 115.700 -0.019 0.000 2.351 93 S HA -0.100 4.370 4.470 0.000 0.000 0.220 93 S C 1.860 176.428 174.600 -0.053 0.000 1.035 93 S CA 0.840 59.024 58.200 -0.027 0.000 1.031 93 S CB -0.494 62.697 63.200 -0.016 0.000 0.928 93 S HN 0.221 nan 8.310 nan 0.000 0.433 94 L N 2.176 123.367 121.223 -0.054 0.000 2.042 94 L HA -0.109 4.231 4.340 0.000 0.000 0.210 94 L C 1.862 178.639 176.870 -0.156 0.000 1.076 94 L CA 2.225 56.991 54.840 -0.124 0.000 0.749 94 L CB -1.145 40.863 42.059 -0.086 0.000 0.893 94 L HN 0.278 nan 8.230 nan 0.000 0.432 95 D N -0.430 119.950 120.400 -0.033 0.000 2.106 95 D HA -0.226 4.414 4.640 0.000 0.000 0.191 95 D C 2.124 178.393 176.300 -0.051 0.000 0.997 95 D CA 1.471 55.475 54.000 0.007 0.000 0.834 95 D CB -0.152 40.680 40.800 0.053 0.000 0.956 95 D HN 0.461 nan 8.370 nan 0.000 0.448 96 E N 0.291 120.465 120.200 -0.044 0.000 2.097 96 E HA -0.215 4.135 4.350 0.000 0.000 0.196 96 E C 2.137 178.698 176.600 -0.066 0.000 1.000 96 E CA 0.946 57.322 56.400 -0.040 0.000 0.804 96 E CB -0.039 29.642 29.700 -0.031 0.000 0.740 96 E HN 0.457 nan 8.360 nan 0.000 0.454 97 Q N 0.058 119.792 119.800 -0.111 0.000 2.124 97 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 97 Q C 1.450 177.351 176.000 -0.165 0.000 0.977 97 Q CA 0.934 56.658 55.803 -0.133 0.000 0.850 97 Q CB 0.068 28.707 28.738 -0.165 0.000 0.901 97 Q HN 0.124 nan 8.270 nan 0.000 0.429 98 E N -0.477 119.552 120.200 -0.284 0.000 2.465 98 E HA 0.080 4.430 4.350 0.000 0.000 0.191 98 E C 0.671 177.279 176.600 0.014 0.000 1.053 98 E CA 0.455 56.658 56.400 -0.329 0.000 0.869 98 E CB 0.372 29.524 29.700 -0.913 0.000 0.977 98 E HN 0.462 nan 8.360 nan 0.000 0.483 99 G N 1.680 110.487 108.800 0.013 0.000 2.341 99 G HA2 -0.334 3.626 3.960 0.000 0.000 0.292 99 G HA3 -0.334 3.626 3.960 0.000 0.000 0.292 99 G C 1.249 176.211 174.900 0.103 0.000 1.021 99 G CA 0.541 45.681 45.100 0.066 0.000 0.905 99 G HN 0.267 nan 8.290 nan 0.000 0.508 100 V N 0.076 120.053 119.914 0.106 0.000 2.231 100 V HA -0.312 3.808 4.120 0.000 0.000 0.250 100 V C 2.907 179.058 176.094 0.095 0.000 1.058 100 V CA 3.013 65.398 62.300 0.142 0.000 1.022 100 V CB -0.491 31.428 31.823 0.159 0.000 0.640 100 V HN 0.637 nan 8.190 nan 0.000 0.445 101 K N 0.417 120.855 120.400 0.063 0.000 2.211 101 K HA -0.133 4.187 4.320 0.000 0.000 0.204 101 K C 1.864 178.488 176.600 0.040 0.000 1.047 101 K CA 1.669 57.982 56.287 0.044 0.000 0.935 101 K CB -0.245 32.272 32.500 0.028 0.000 0.728 101 K HN 0.680 nan 8.250 nan 0.000 0.452 102 S N -0.885 114.841 115.700 0.043 0.000 2.597 102 S HA 0.195 4.665 4.470 0.000 0.000 0.224 102 S C 1.033 175.658 174.600 0.041 0.000 0.955 102 S CA 0.050 58.271 58.200 0.035 0.000 0.933 102 S CB 0.613 63.829 63.200 0.027 0.000 0.788 102 S HN 0.391 nan 8.310 nan 0.000 0.488 103 G N 1.530 110.364 108.800 0.056 0.000 2.160 103 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 103 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 103 G C 0.678 175.603 174.900 0.043 0.000 1.008 103 G CA 0.652 45.785 45.100 0.055 0.000 0.724 103 G HN 0.403 nan 8.290 nan 0.000 0.514 104 M N -1.538 118.095 119.600 0.055 0.000 2.191 104 M HA 0.293 4.773 4.480 0.000 0.000 0.262 104 M C 0.983 177.210 176.300 -0.123 0.000 1.083 104 M CA 1.098 56.385 55.300 -0.023 0.000 1.154 104 M CB -0.653 31.975 32.600 0.047 0.000 1.344 104 M HN 0.250 nan 8.290 nan 0.000 0.431 105 Y N -1.479 118.883 120.300 0.103 0.000 2.562 105 Y HA 0.582 5.132 4.550 0.000 0.000 0.343 105 Y C -0.326 175.699 175.900 0.207 0.000 1.025 105 Y CA -1.149 57.055 58.100 0.174 0.000 1.082 105 Y CB 1.873 40.455 38.460 0.204 0.000 1.264 105 Y HN -0.218 nan 8.280 nan 0.000 0.478 106 V N 2.832 122.989 119.914 0.404 0.000 2.547 106 V HA 0.496 4.616 4.120 0.000 0.000 0.299 106 V C -0.818 175.438 176.094 0.269 0.000 1.040 106 V CA -0.856 61.611 62.300 0.278 0.000 0.913 106 V CB 1.701 33.634 31.823 0.184 0.000 0.992 106 V HN 0.577 nan 8.190 nan 0.000 0.449 107 V N 7.819 127.814 119.914 0.135 0.000 2.529 107 V HA 0.216 4.336 4.120 0.000 0.000 0.292 107 V C 0.372 176.421 176.094 -0.075 0.000 1.028 107 V CA 0.357 62.586 62.300 -0.119 0.000 1.074 107 V CB 0.489 32.239 31.823 -0.123 0.000 0.958 107 V HN 0.741 nan 8.190 nan 0.000 0.481 108 I N 1.356 121.849 120.570 -0.127 0.000 2.910 108 I HA 0.754 4.925 4.170 0.000 0.000 0.310 108 I C -0.317 175.759 176.117 -0.068 0.000 1.043 108 I CA -0.845 60.431 61.300 -0.039 0.000 1.053 108 I CB 2.148 40.175 38.000 0.045 0.000 1.242 108 I HN 0.582 nan 8.210 nan 0.000 0.452 109 E N 3.139 123.317 120.200 -0.037 0.000 2.171 109 E HA 0.615 4.965 4.350 0.000 0.000 0.271 109 E C -1.410 175.151 176.600 -0.066 0.000 0.916 109 E CA -0.798 55.574 56.400 -0.047 0.000 0.774 109 E CB 2.267 31.944 29.700 -0.038 0.000 1.128 109 E HN 0.650 nan 8.360 nan 0.000 0.403 110 V N 0.641 120.484 119.914 -0.118 0.000 3.040 110 V HA 0.625 4.745 4.120 0.000 0.000 0.312 110 V C -0.980 174.984 176.094 -0.217 0.000 1.115 110 V CA -1.114 61.061 62.300 -0.209 0.000 0.998 110 V CB 1.844 33.429 31.823 -0.397 0.000 1.042 110 V HN 0.569 nan 8.190 nan 0.000 0.433 111 K N 1.973 122.239 120.400 -0.223 0.000 2.235 111 K HA 0.762 5.083 4.320 0.000 0.000 0.266 111 K C -0.665 175.749 176.600 -0.311 0.000 0.980 111 K CA -0.621 55.539 56.287 -0.213 0.000 0.849 111 K CB 1.983 34.403 32.500 -0.134 0.000 1.098 111 K HN 0.909 nan 8.250 nan 0.000 0.445 112 V N -0.555 119.154 119.914 -0.342 0.000 2.815 112 V HA 0.881 5.001 4.120 0.000 0.000 0.314 112 V C -0.478 175.452 176.094 -0.273 0.000 1.064 112 V CA -1.084 60.962 62.300 -0.423 0.000 0.952 112 V CB 1.667 33.127 31.823 -0.605 0.000 1.020 112 V HN 0.759 nan 8.190 nan 0.000 0.439 113 A N 2.510 125.157 122.820 -0.289 0.000 2.304 113 A HA 0.814 5.134 4.320 0.000 0.000 0.323 113 A C 0.424 177.901 177.584 -0.178 0.000 1.195 113 A CA -0.023 51.895 52.037 -0.198 0.000 0.826 113 A CB 0.936 19.829 19.000 -0.178 0.000 1.184 113 A HN 1.494 nan 8.150 nan 0.000 0.496 114 T N 0.291 114.799 114.554 -0.078 0.000 2.828 114 T HA 0.213 4.563 4.350 0.000 0.000 0.290 114 T C 0.892 175.627 174.700 0.059 0.000 1.019 114 T CA -0.034 62.066 62.100 -0.000 0.000 1.031 114 T CB 0.428 69.293 68.868 -0.005 0.000 1.001 114 T HN 0.664 nan 8.240 nan 0.000 0.531 115 Q N 0.491 120.392 119.800 0.168 0.000 2.234 115 Q HA -0.125 4.215 4.340 0.000 0.000 0.206 115 Q C 1.981 178.034 176.000 0.088 0.000 0.980 115 Q CA 1.364 57.283 55.803 0.194 0.000 0.869 115 Q CB -0.121 28.725 28.738 0.181 0.000 0.912 115 Q HN 0.876 nan 8.270 nan 0.000 0.436 116 E N 0.265 120.492 120.200 0.046 0.000 2.502 116 E HA -0.008 4.342 4.350 0.000 0.000 0.194 116 E C 0.915 177.519 176.600 0.008 0.000 1.062 116 E CA 0.835 57.246 56.400 0.019 0.000 0.867 116 E CB 0.259 29.961 29.700 0.003 0.000 0.888 116 E HN 0.359 nan 8.360 nan 0.000 0.510 117 G N 1.372 110.174 108.800 0.005 0.000 2.141 117 G HA2 -0.286 3.674 3.960 0.000 0.000 0.231 117 G HA3 -0.286 3.674 3.960 0.000 0.000 0.231 117 G C 0.000 174.883 174.900 -0.028 0.000 0.984 117 G CA 0.250 45.341 45.100 -0.015 0.000 0.660 117 G HN 0.318 nan 8.290 nan 0.000 0.525 118 K N 1.123 121.507 120.400 -0.027 0.000 2.258 118 K HA 0.408 4.728 4.320 0.000 0.000 0.284 118 K C 0.648 177.223 176.600 -0.042 0.000 1.051 118 K CA -0.237 56.034 56.287 -0.027 0.000 0.923 118 K CB 0.448 32.939 32.500 -0.015 0.000 1.046 118 K HN 0.516 nan 8.250 nan 0.000 0.474 119 E N 4.804 124.977 120.200 -0.045 0.000 2.259 119 E HA 0.263 4.613 4.350 0.000 0.000 0.281 119 E C -0.891 175.680 176.600 -0.049 0.000 1.027 119 E CA -0.386 55.974 56.400 -0.065 0.000 0.838 119 E CB 0.667 30.325 29.700 -0.069 0.000 1.066 119 E HN 0.383 nan 8.360 nan 0.000 0.401 120 I N 2.891 123.418 120.570 -0.072 0.000 2.545 120 I HA 0.270 4.440 4.170 0.000 0.000 0.292 120 I C -0.443 175.617 176.117 -0.096 0.000 1.040 120 I CA -1.115 60.152 61.300 -0.055 0.000 1.068 120 I CB 2.412 40.400 38.000 -0.020 0.000 1.251 120 I HN 0.489 nan 8.210 nan 0.000 0.424 121 T N 4.411 118.922 114.554 -0.073 0.000 2.743 121 T HA 0.408 4.758 4.350 0.000 0.000 0.293 121 T C -0.409 174.258 174.700 -0.055 0.000 0.945 121 T CA -0.191 61.865 62.100 -0.073 0.000 1.030 121 T CB 0.283 69.122 68.868 -0.048 0.000 0.912 121 T HN 0.552 nan 8.240 nan 0.000 0.483 122 C N 2.795 122.061 119.300 -0.058 0.000 2.719 122 C HA 0.652 5.112 4.460 0.000 0.000 0.327 122 C C 0.531 175.558 174.990 0.063 0.000 1.238 122 C CA -1.219 57.814 59.018 0.024 0.000 1.727 122 C CB 1.713 29.478 27.740 0.040 0.000 2.256 122 C HN 0.878 nan 8.230 nan 0.000 0.489 123 R N 0.940 121.548 120.500 0.180 0.000 2.459 123 R HA 0.624 4.964 4.340 0.000 0.000 0.281 123 R C -0.040 176.405 176.300 0.241 0.000 1.050 123 R CA 0.323 56.501 56.100 0.131 0.000 1.055 123 R CB 0.993 31.383 30.300 0.150 0.000 1.045 123 R HN 0.899 nan 8.270 nan 0.000 0.495 124 S N 1.325 117.052 115.700 0.046 0.000 2.843 124 S HA 0.586 5.056 4.470 0.000 0.000 0.301 124 S C -2.008 172.426 174.600 -0.276 0.000 1.206 124 S CA -0.608 57.702 58.200 0.184 0.000 0.875 124 S CB 0.776 64.205 63.200 0.383 0.000 1.248 124 S HN 0.486 nan 8.310 nan 0.000 0.555 125 Y N 0.471 120.968 120.300 0.328 0.000 2.544 125 Y HA 0.675 5.225 4.550 0.000 0.000 0.342 125 Y C -0.757 175.437 175.900 0.491 0.000 1.062 125 Y CA -1.046 57.231 58.100 0.296 0.000 1.023 125 Y CB 1.670 40.161 38.460 0.052 0.000 1.308 125 Y HN 0.694 nan 8.280 nan 0.000 0.457 126 L N -0.689 120.934 121.223 0.667 0.000 2.491 126 L HA 0.740 5.080 4.340 0.000 0.000 0.254 126 L C -1.263 175.862 176.870 0.426 0.000 1.048 126 L CA -1.547 53.659 54.840 0.611 0.000 0.855 126 L CB 1.623 43.927 42.059 0.409 0.000 1.466 126 L HN 0.528 nan 8.230 nan 0.000 0.409 127 M N 0.811 120.488 119.600 0.128 0.000 2.233 127 M HA 0.399 4.879 4.480 0.000 0.000 0.355 127 M C 0.517 176.927 176.300 0.183 0.000 1.191 127 M CA -0.078 55.193 55.300 -0.048 0.000 1.101 127 M CB 1.647 34.051 32.600 -0.327 0.000 1.592 127 M HN 0.925 nan 8.290 nan 0.000 0.461 128 T N -2.415 112.236 114.554 0.161 0.000 3.023 128 T HA 0.168 4.518 4.350 0.000 0.000 0.253 128 T C 0.237 175.013 174.700 0.127 0.000 1.038 128 T CA -0.070 62.124 62.100 0.158 0.000 0.962 128 T CB -0.027 68.907 68.868 0.110 0.000 1.018 128 T HN 0.604 nan 8.240 nan 0.000 0.521 129 N N 1.155 119.948 118.700 0.155 0.000 2.664 129 N HA 0.354 5.095 4.740 0.000 0.000 0.268 129 N C -1.769 173.820 175.510 0.130 0.000 1.222 129 N CA -0.822 52.269 53.050 0.069 0.000 0.805 129 N CB 0.978 39.486 38.487 0.035 0.000 1.399 129 N HN 0.570 nan 8.380 nan 0.000 0.547 130 Y N -0.592 119.682 120.300 -0.042 0.000 2.581 130 Y HA 0.612 5.162 4.550 0.000 0.000 0.337 130 Y C -1.028 174.856 175.900 -0.026 0.000 1.108 130 Y CA -1.071 57.007 58.100 -0.037 0.000 1.033 130 Y CB 0.918 39.352 38.460 -0.043 0.000 1.318 130 Y HN 0.093 nan 8.280 nan 0.000 0.459 131 E N 1.389 121.638 120.200 0.081 0.000 2.227 131 E HA 0.393 4.743 4.350 0.000 0.000 0.282 131 E C -0.688 176.046 176.600 0.224 0.000 1.015 131 E CA -0.854 55.569 56.400 0.037 0.000 0.823 131 E CB 1.479 31.202 29.700 0.038 0.000 1.081 131 E HN 0.613 nan 8.360 nan 0.000 0.396 132 S N 1.648 117.445 115.700 0.163 0.000 2.546 132 S HA 0.307 4.777 4.470 0.000 0.000 0.290 132 S C -0.560 174.151 174.600 0.186 0.000 1.290 132 S CA -0.043 58.306 58.200 0.249 0.000 1.069 132 S CB 0.163 63.468 63.200 0.176 0.000 0.846 132 S HN 0.542 nan 8.310 nan 0.000 0.495 133 A N 5.913 128.861 122.820 0.214 0.000 2.540 133 A HA 0.695 5.015 4.320 0.000 0.000 0.297 133 A C -3.118 174.571 177.584 0.175 0.000 1.056 133 A CA -1.570 50.562 52.037 0.158 0.000 0.700 133 A CB 1.183 20.259 19.000 0.126 0.000 1.280 133 A HN 0.508 nan 8.150 nan 0.000 0.398 134 P HA 0.339 nan 4.420 nan 0.000 0.272 134 P C -2.625 174.674 177.300 -0.002 0.000 1.223 134 P CA -1.036 62.094 63.100 0.050 0.000 0.784 134 P CB -0.043 31.671 31.700 0.023 0.000 0.923 135 P HA 0.023 nan 4.420 nan 0.000 0.274 135 P C -0.150 177.136 177.300 -0.024 0.000 1.237 135 P CA -0.044 62.980 63.100 -0.127 0.000 0.793 135 P CB 0.422 31.868 31.700 -0.423 0.000 0.977 136 S N 1.456 117.196 115.700 0.066 0.000 2.593 136 S HA 0.169 4.639 4.470 0.000 0.000 0.269 136 S C -1.668 173.016 174.600 0.141 0.000 1.334 136 S CA -0.810 57.473 58.200 0.139 0.000 1.015 136 S CB -0.400 62.915 63.200 0.192 0.000 0.912 136 S HN 0.280 nan 8.310 nan 0.000 0.541 137 P HA -0.113 nan 4.420 nan 0.000 0.217 137 P C 1.243 178.627 177.300 0.141 0.000 1.148 137 P CA 1.260 64.427 63.100 0.112 0.000 0.828 137 P CB 0.000 31.767 31.700 0.112 0.000 0.783 138 Q N -2.378 117.565 119.800 0.239 0.000 2.123 138 Q HA -0.152 4.188 4.340 0.000 0.000 0.199 138 Q C 2.055 178.238 176.000 0.304 0.000 0.966 138 Q CA 1.213 57.191 55.803 0.293 0.000 0.845 138 Q CB -1.077 27.899 28.738 0.396 0.000 0.907 138 Q HN 0.287 nan 8.270 nan 0.000 0.439 139 Y N 1.299 121.656 120.300 0.094 0.000 2.163 139 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 139 Y C 2.118 177.892 175.900 -0.210 0.000 1.136 139 Y CA 1.528 59.478 58.100 -0.250 0.000 1.147 139 Y CB -0.022 38.234 38.460 -0.340 0.000 0.987 139 Y HN -0.034 nan 8.280 nan 0.000 0.509 140 K N 0.470 120.804 120.400 -0.111 0.000 2.063 140 K HA -0.241 4.079 4.320 0.000 0.000 0.208 140 K C 2.060 178.581 176.600 -0.133 0.000 1.048 140 K CA 1.883 58.062 56.287 -0.180 0.000 0.928 140 K CB -0.125 32.296 32.500 -0.131 0.000 0.713 140 K HN 0.288 nan 8.250 nan 0.000 0.442 141 K N 0.415 120.783 120.400 -0.053 0.000 2.032 141 K HA -0.133 4.187 4.320 0.000 0.000 0.209 141 K C 2.154 178.729 176.600 -0.042 0.000 1.048 141 K CA 1.506 57.780 56.287 -0.022 0.000 0.927 141 K CB -0.147 32.373 32.500 0.035 0.000 0.712 141 K HN 0.155 nan 8.250 nan 0.000 0.441 142 I N 1.472 122.007 120.570 -0.058 0.000 2.127 142 I HA -0.295 3.875 4.170 0.000 0.000 0.241 142 I C 2.397 178.442 176.117 -0.120 0.000 1.075 142 I CA 1.599 62.863 61.300 -0.060 0.000 1.334 142 I CB -0.918 37.051 38.000 -0.052 0.000 1.040 142 I HN 0.208 nan 8.210 nan 0.000 0.405 143 I N 0.460 120.883 120.570 -0.244 0.000 2.194 143 I HA -0.377 3.793 4.170 0.000 0.000 0.246 143 I C 2.774 178.843 176.117 -0.080 0.000 1.093 143 I CA 1.449 62.630 61.300 -0.197 0.000 1.355 143 I CB -0.336 37.498 38.000 -0.276 0.000 1.046 143 I HN 0.307 nan 8.210 nan 0.000 0.413 144 C N 0.018 119.272 119.300 -0.076 0.000 2.440 144 C HA -0.132 4.328 4.460 0.000 0.000 0.278 144 C C 2.864 177.840 174.990 -0.023 0.000 1.295 144 C CA 0.620 59.613 59.018 -0.041 0.000 1.738 144 C CB -0.738 26.975 27.740 -0.045 0.000 1.987 144 C HN 0.479 nan 8.230 nan 0.000 0.492 145 M N 0.863 120.450 119.600 -0.021 0.000 2.117 145 M HA -0.067 4.413 4.480 0.000 0.000 0.262 145 M C 2.312 178.613 176.300 0.002 0.000 1.065 145 M CA 2.097 57.394 55.300 -0.006 0.000 1.114 145 M CB -0.610 31.993 32.600 0.006 0.000 1.361 145 M HN 0.603 nan 8.290 nan 0.000 0.408 146 G N -0.725 108.079 108.800 0.007 0.000 2.408 146 G HA2 0.003 3.963 3.960 0.000 0.000 0.215 146 G HA3 0.003 3.963 3.960 0.000 0.000 0.215 146 G C 1.601 176.520 174.900 0.032 0.000 1.156 146 G CA 0.677 45.796 45.100 0.032 0.000 0.793 146 G HN 0.515 nan 8.290 nan 0.000 0.535 147 A N 0.970 123.810 122.820 0.033 0.000 1.917 147 A HA -0.139 4.181 4.320 0.000 0.000 0.219 147 A C 2.182 179.774 177.584 0.013 0.000 1.182 147 A CA 2.359 54.428 52.037 0.052 0.000 0.633 147 A CB -0.449 18.600 19.000 0.082 0.000 0.819 147 A HN 0.412 nan 8.150 nan 0.000 0.448 148 K N -0.449 119.948 120.400 -0.004 0.000 1.984 148 K HA -0.183 4.137 4.320 0.000 0.000 0.209 148 K C 2.214 178.791 176.600 -0.038 0.000 1.046 148 K CA 1.537 57.810 56.287 -0.023 0.000 0.934 148 K CB -0.256 32.231 32.500 -0.022 0.000 0.717 148 K HN 0.622 nan 8.250 nan 0.000 0.438 149 E N 0.275 120.456 120.200 -0.032 0.000 2.085 149 E HA -0.216 4.134 4.350 0.000 0.000 0.194 149 E C 0.853 177.394 176.600 -0.097 0.000 0.994 149 E CA 1.249 57.618 56.400 -0.051 0.000 0.801 149 E CB -0.034 29.651 29.700 -0.025 0.000 0.743 149 E HN 0.292 nan 8.360 nan 0.000 0.453 150 N N 0.051 118.703 118.700 -0.080 0.000 2.370 150 N HA 0.048 4.788 4.740 0.000 0.000 0.198 150 N C 0.283 175.728 175.510 -0.108 0.000 1.156 150 N CA 0.870 53.835 53.050 -0.142 0.000 0.839 150 N CB 0.801 39.258 38.487 -0.050 0.000 0.989 150 N HN 0.355 nan 8.380 nan 0.000 0.468 151 G N 1.113 109.856 108.800 -0.094 0.000 2.295 151 G HA2 -0.276 3.684 3.960 0.000 0.000 0.287 151 G HA3 -0.276 3.684 3.960 0.000 0.000 0.287 151 G C -0.073 174.779 174.900 -0.079 0.000 1.055 151 G CA -0.166 44.881 45.100 -0.088 0.000 0.922 151 G HN 0.198 nan 8.290 nan 0.000 0.503 152 L N 0.519 121.703 121.223 -0.065 0.000 2.467 152 L HA 0.446 4.787 4.340 0.000 0.000 0.270 152 L C -1.309 175.419 176.870 -0.236 0.000 1.205 152 L CA -1.439 53.326 54.840 -0.125 0.000 0.828 152 L CB 0.202 42.266 42.059 0.008 0.000 1.101 152 L HN 0.029 nan 8.230 nan 0.000 0.479 153 P HA 0.073 nan 4.420 nan 0.000 0.269 153 P C 0.830 178.003 177.300 -0.213 0.000 1.209 153 P CA -0.149 62.691 63.100 -0.433 0.000 0.776 153 P CB 0.493 31.745 31.700 -0.746 0.000 0.876 154 L N 0.849 121.985 121.223 -0.145 0.000 2.083 154 L HA -0.185 4.155 4.340 0.000 0.000 0.209 154 L C 2.241 179.079 176.870 -0.055 0.000 1.083 154 L CA 1.540 56.331 54.840 -0.081 0.000 0.752 154 L CB -0.530 41.488 42.059 -0.067 0.000 0.899 154 L HN 0.421 nan 8.230 nan 0.000 0.433 155 E N -0.224 119.944 120.200 -0.053 0.000 2.106 155 E HA -0.261 4.089 4.350 0.000 0.000 0.192 155 E C 1.981 178.597 176.600 0.027 0.000 0.984 155 E CA 1.357 57.750 56.400 -0.011 0.000 0.806 155 E CB -0.296 29.408 29.700 0.008 0.000 0.750 155 E HN 0.451 nan 8.360 nan 0.000 0.458 156 Y N 1.114 121.344 120.300 -0.117 0.000 2.200 156 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 156 Y C 2.151 178.033 175.900 -0.029 0.000 1.137 156 Y CA 2.066 60.131 58.100 -0.058 0.000 1.163 156 Y CB -0.179 38.200 38.460 -0.135 0.000 0.988 156 Y HN 0.096 nan 8.280 nan 0.000 0.518 157 Q N -0.165 119.627 119.800 -0.014 0.000 2.133 157 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 157 Q C 2.009 177.948 176.000 -0.101 0.000 0.991 157 Q CA 1.722 57.485 55.803 -0.066 0.000 0.867 157 Q CB -0.156 28.564 28.738 -0.030 0.000 0.911 157 Q HN 0.472 nan 8.270 nan 0.000 0.417 158 E N 0.942 121.095 120.200 -0.079 0.000 2.085 158 E HA -0.164 4.186 4.350 0.000 0.000 0.194 158 E C 1.800 178.346 176.600 -0.090 0.000 0.994 158 E CA 1.111 57.471 56.400 -0.067 0.000 0.801 158 E CB -0.111 29.565 29.700 -0.040 0.000 0.743 158 E HN 0.324 nan 8.360 nan 0.000 0.453 159 K N 0.301 120.618 120.400 -0.138 0.000 2.063 159 K HA -0.092 4.228 4.320 0.000 0.000 0.208 159 K C 2.376 178.865 176.600 -0.185 0.000 1.048 159 K CA 0.948 57.135 56.287 -0.166 0.000 0.928 159 K CB -0.199 32.152 32.500 -0.249 0.000 0.713 159 K HN 0.099 nan 8.250 nan 0.000 0.442 160 L N 0.797 121.862 121.223 -0.264 0.000 2.056 160 L HA -0.167 4.173 4.340 0.000 0.000 0.207 160 L C 2.235 179.047 176.870 -0.097 0.000 1.078 160 L CA 1.257 55.994 54.840 -0.171 0.000 0.749 160 L CB -0.317 41.637 42.059 -0.174 0.000 0.901 160 L HN 0.088 nan 8.230 nan 0.000 0.433 161 K N 0.312 120.658 120.400 -0.090 0.000 2.152 161 K HA -0.126 4.194 4.320 0.000 0.000 0.206 161 K C 1.861 178.431 176.600 -0.049 0.000 1.048 161 K CA 1.304 57.554 56.287 -0.061 0.000 0.933 161 K CB -0.199 32.270 32.500 -0.051 0.000 0.721 161 K HN 0.282 nan 8.250 nan 0.000 0.447 162 A N 0.952 123.743 122.820 -0.049 0.000 2.238 162 A HA 0.101 4.421 4.320 0.000 0.000 0.208 162 A C 0.624 178.195 177.584 -0.021 0.000 1.177 162 A CA -0.089 51.931 52.037 -0.029 0.000 0.804 162 A CB -0.375 18.612 19.000 -0.022 0.000 0.823 162 A HN 0.119 nan 8.150 nan 0.000 0.482 163 I N 1.457 122.006 120.570 -0.034 0.000 2.618 163 I HA -0.020 4.150 4.170 0.000 0.000 0.284 163 I C 0.121 176.205 176.117 -0.056 0.000 1.146 163 I CA 0.188 61.465 61.300 -0.039 0.000 1.425 163 I CB 0.640 38.589 38.000 -0.085 0.000 1.383 163 I HN 0.301 nan 8.210 nan 0.000 0.562 164 E N 8.602 128.782 120.200 -0.034 0.000 2.180 164 E HA 0.204 4.554 4.350 0.000 0.000 0.283 164 E C -2.106 174.463 176.600 -0.052 0.000 1.061 164 E CA -1.574 54.811 56.400 -0.025 0.000 0.861 164 E CB 0.511 30.214 29.700 0.005 0.000 1.056 164 E HN 0.354 nan 8.360 nan 0.000 0.407 165 P HA 0.065 nan 4.420 nan 0.000 0.284 165 P C -0.717 176.586 177.300 0.006 0.000 1.292 165 P CA -0.589 62.485 63.100 -0.043 0.000 0.800 165 P CB 0.733 32.421 31.700 -0.021 0.000 1.188 166 N N -0.320 118.400 118.700 0.034 0.000 2.374 166 N HA 0.040 4.780 4.740 0.000 0.000 0.284 166 N C 0.487 176.049 175.510 0.087 0.000 1.280 166 N CA -0.220 52.870 53.050 0.067 0.000 0.963 166 N CB -0.546 37.993 38.487 0.087 0.000 1.141 166 N HN 0.377 nan 8.380 nan 0.000 0.565 167 D N -2.784 117.675 120.400 0.099 0.000 2.340 167 D HA -0.058 4.582 4.640 0.000 0.000 0.217 167 D C -0.385 175.972 176.300 0.096 0.000 1.081 167 D CA -0.455 53.592 54.000 0.078 0.000 0.842 167 D CB -0.888 39.943 40.800 0.051 0.000 0.934 167 D HN 0.522 nan 8.370 nan 0.000 0.511 168 Y N 2.515 122.829 120.300 0.024 0.000 2.650 168 Y HA 0.158 4.708 4.550 0.000 0.000 0.331 168 Y C 0.992 176.897 175.900 0.009 0.000 1.165 168 Y CA 0.850 58.959 58.100 0.015 0.000 1.473 168 Y CB 0.725 39.209 38.460 0.041 0.000 1.224 168 Y HN -0.000 nan 8.280 nan 0.000 0.533 169 T N 1.945 116.195 114.554 -0.507 0.000 3.337 169 T HA 0.406 4.756 4.350 0.000 0.000 0.299 169 T C 0.540 174.947 174.700 -0.489 0.000 0.998 169 T CA -0.034 61.854 62.100 -0.353 0.000 0.948 169 T CB -0.424 68.342 68.868 -0.169 0.000 1.170 169 T HN 0.749 nan 8.240 nan 0.000 0.508 170 G N 0.923 109.112 108.800 -1.018 0.000 2.557 170 G HA2 0.477 4.437 3.960 0.000 0.000 0.292 170 G HA3 0.477 4.437 3.960 0.000 0.000 0.292 170 G C -0.583 174.145 174.900 -0.286 0.000 1.237 170 G CA -1.029 43.676 45.100 -0.659 0.000 0.978 170 G HN 0.502 nan 8.290 nan 0.000 0.498 171 K N -0.569 119.771 120.400 -0.100 0.000 2.412 171 K HA 0.287 4.607 4.320 0.000 0.000 0.281 171 K C 0.664 177.352 176.600 0.146 0.000 1.027 171 K CA -0.422 55.880 56.287 0.026 0.000 0.989 171 K CB 0.432 32.937 32.500 0.008 0.000 0.935 171 K HN 0.349 nan 8.250 nan 0.000 0.475 172 V N 0.747 120.763 119.914 0.170 0.000 3.438 172 V HA 0.424 4.545 4.120 0.000 0.000 0.298 172 V C -0.032 176.098 176.094 0.060 0.000 1.148 172 V CA -0.693 61.703 62.300 0.159 0.000 0.994 172 V CB 1.093 33.012 31.823 0.159 0.000 1.236 172 V HN 0.893 nan 8.190 nan 0.000 0.455 173 S N -0.852 114.840 115.700 -0.014 0.000 2.549 173 S HA 0.110 4.580 4.470 0.000 0.000 0.286 173 S C 0.793 175.383 174.600 -0.017 0.000 1.314 173 S CA 0.403 58.580 58.200 -0.038 0.000 1.062 173 S CB 0.220 63.358 63.200 -0.104 0.000 0.865 173 S HN 0.814 nan 8.310 nan 0.000 0.498 174 E N 1.823 122.018 120.200 -0.007 0.000 2.169 174 E HA -0.281 4.069 4.350 0.000 0.000 0.202 174 E C 2.120 178.722 176.600 0.003 0.000 1.016 174 E CA 1.963 58.365 56.400 0.002 0.000 0.817 174 E CB -0.101 29.599 29.700 -0.000 0.000 0.736 174 E HN 0.996 nan 8.360 nan 0.000 0.462 175 E N 0.463 120.657 120.200 -0.010 0.000 2.072 175 E HA -0.174 4.176 4.350 0.000 0.000 0.191 175 E C 2.147 178.755 176.600 0.012 0.000 0.985 175 E CA 0.980 57.378 56.400 -0.004 0.000 0.801 175 E CB -0.386 29.303 29.700 -0.017 0.000 0.750 175 E HN 0.303 nan 8.360 nan 0.000 0.452 176 I N 1.502 122.068 120.570 -0.006 0.000 2.315 176 I HA -0.182 3.988 4.170 0.000 0.000 0.248 176 I C 2.460 178.629 176.117 0.086 0.000 1.117 176 I CA 1.010 62.336 61.300 0.044 0.000 1.404 176 I CB -0.199 37.786 38.000 -0.025 0.000 1.071 176 I HN 0.011 nan 8.210 nan 0.000 0.419 177 E N 0.687 120.924 120.200 0.062 0.000 2.153 177 E HA -0.204 4.146 4.350 0.000 0.000 0.194 177 E C 1.642 178.275 176.600 0.055 0.000 0.988 177 E CA 1.059 57.499 56.400 0.067 0.000 0.811 177 E CB -0.249 29.481 29.700 0.051 0.000 0.746 177 E HN 0.477 nan 8.360 nan 0.000 0.466 178 D N 0.436 120.862 120.400 0.043 0.000 2.123 178 D HA -0.041 4.599 4.640 0.000 0.000 0.200 178 D C 2.173 178.499 176.300 0.044 0.000 0.976 178 D CA 0.399 54.421 54.000 0.036 0.000 0.831 178 D CB -0.051 40.764 40.800 0.027 0.000 0.974 178 D HN 0.179 nan 8.370 nan 0.000 0.469 179 I N 0.987 121.590 120.570 0.056 0.000 2.151 179 I HA -0.286 3.884 4.170 0.000 0.000 0.243 179 I C 2.435 178.590 176.117 0.062 0.000 1.080 179 I CA 0.951 62.289 61.300 0.063 0.000 1.339 179 I CB -0.178 37.873 38.000 0.086 0.000 1.039 179 I HN -0.016 nan 8.210 nan 0.000 0.409 180 I N 0.244 120.859 120.570 0.075 0.000 2.163 180 I HA -0.281 3.889 4.170 0.000 0.000 0.240 180 I C 2.541 178.687 176.117 0.049 0.000 1.081 180 I CA 1.205 62.547 61.300 0.070 0.000 1.353 180 I CB -0.472 37.585 38.000 0.094 0.000 1.054 180 I HN 0.127 nan 8.210 nan 0.000 0.407 181 K N 1.271 121.697 120.400 0.044 0.000 2.137 181 K HA -0.260 4.060 4.320 0.000 0.000 0.216 181 K C 0.858 177.473 176.600 0.025 0.000 1.052 181 K CA 1.839 58.145 56.287 0.031 0.000 0.939 181 K CB -0.308 32.208 32.500 0.027 0.000 0.724 181 K HN 0.500 nan 8.250 nan 0.000 0.465 182 K N 0.000 120.415 120.400 0.026 0.000 2.780 182 K HA 0.000 4.320 4.320 0.000 0.000 0.191 182 K CA 0.000 56.299 56.287 0.020 0.000 0.838 182 K CB 0.000 32.512 32.500 0.019 0.000 1.064 182 K HN 0.000 nan 8.250 nan 0.000 0.543