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 3kl2_1_K DATA FIRST_RESID 37 DATA SEQUENCE ELDPARTAIV LIEYQNEFTS DGGVLHGAVA DVMQHTGMLA NTVAVVDAAR DATA SEQUENCE QAGVPIMHAP ITFAEGYGEL TRHPYGILKG VVDGKAFVKG TWGAAIVDEL DATA SEQUENCE APVNGDIVIE GKRGLDTFAS TNLDFILRSK GVDTIVLGGF LTNCCVESTM DATA SEQUENCE RTGYERGFRV ITLTDCVAAT SQEEHNNAIS YDFPMFSVPM TSADVIAALE 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 37 E HA 0.000 nan 4.350 nan 0.000 0.291 37 E C 0.000 176.609 176.600 0.015 0.000 1.382 37 E CA 0.000 56.408 56.400 0.013 0.000 0.976 37 E CB 0.000 29.706 29.700 0.011 0.000 0.812 38 L N 1.760 122.991 121.223 0.013 0.000 2.317 38 L HA 0.685 5.023 4.340 -0.003 0.000 0.281 38 L C -0.382 176.495 176.870 0.012 0.000 1.024 38 L CA -1.237 53.612 54.840 0.014 0.000 0.810 38 L CB 1.989 44.055 42.059 0.012 0.000 1.240 38 L HN 0.671 nan 8.230 nan 0.000 0.427 39 D N 4.131 124.539 120.400 0.013 0.000 2.349 39 D HA 0.287 4.924 4.640 -0.003 0.000 0.232 39 D C -2.044 174.262 176.300 0.011 0.000 1.071 39 D CA -2.148 51.859 54.000 0.011 0.000 0.832 39 D CB 2.261 43.067 40.800 0.011 0.000 1.086 39 D HN 0.134 nan 8.370 nan 0.000 0.504 40 P HA 0.054 nan 4.420 nan 0.000 0.226 40 P C 0.774 178.078 177.300 0.007 0.000 1.153 40 P CA 0.537 63.640 63.100 0.006 0.000 0.777 40 P CB 0.294 31.995 31.700 0.003 0.000 0.794 41 A N -0.134 122.690 122.820 0.008 0.000 2.167 41 A HA -0.015 4.303 4.320 -0.003 0.000 0.214 41 A C 1.720 179.312 177.584 0.014 0.000 1.151 41 A CA 0.826 52.868 52.037 0.008 0.000 0.735 41 A CB -0.503 18.500 19.000 0.005 0.000 0.802 41 A HN 0.118 nan 8.150 nan 0.000 0.467 42 R N -0.708 119.804 120.500 0.020 0.000 2.629 42 R HA 0.195 4.533 4.340 -0.003 0.000 0.408 42 R C -0.919 175.410 176.300 0.047 0.000 1.057 42 R CA 0.074 56.194 56.100 0.034 0.000 1.119 42 R CB 0.794 31.112 30.300 0.029 0.000 1.403 42 R HN 0.251 nan 8.270 nan 0.000 0.576 43 T N 0.495 115.069 114.554 0.032 0.000 2.893 43 T HA 0.753 5.101 4.350 -0.003 0.000 0.291 43 T C -1.026 173.678 174.700 0.008 0.000 1.028 43 T CA -0.654 61.462 62.100 0.026 0.000 0.995 43 T CB 2.260 71.138 68.868 0.016 0.000 1.051 43 T HN 0.189 nan 8.240 nan 0.000 0.470 44 A N 2.248 125.063 122.820 -0.008 0.000 2.549 44 A HA 0.766 5.084 4.320 -0.003 0.000 0.297 44 A C -1.346 176.205 177.584 -0.056 0.000 1.061 44 A CA -0.740 51.275 52.037 -0.037 0.000 0.690 44 A CB 1.039 20.009 19.000 -0.050 0.000 1.287 44 A HN 0.656 nan 8.150 nan 0.000 0.402 45 I N 1.938 122.463 120.570 -0.075 0.000 2.342 45 I HA 0.410 4.578 4.170 -0.003 0.000 0.291 45 I C -0.335 175.707 176.117 -0.125 0.000 1.010 45 I CA -0.616 60.628 61.300 -0.094 0.000 1.308 45 I CB 0.928 38.862 38.000 -0.110 0.000 1.400 45 I HN 0.261 nan 8.210 nan 0.000 0.488 46 V N 7.714 127.560 119.914 -0.113 0.000 2.407 46 V HA 0.416 4.534 4.120 -0.003 0.000 0.291 46 V C -0.003 176.047 176.094 -0.074 0.000 1.018 46 V CA -0.559 61.667 62.300 -0.123 0.000 0.842 46 V CB 1.970 33.707 31.823 -0.143 0.000 0.996 46 V HN 0.431 nan 8.190 nan 0.000 0.426 47 L N 6.363 127.539 121.223 -0.079 0.000 2.294 47 L HA 0.590 4.928 4.340 -0.003 0.000 0.283 47 L C -0.513 176.486 176.870 0.214 0.000 1.015 47 L CA -0.307 54.576 54.840 0.072 0.000 0.831 47 L CB 1.555 43.497 42.059 -0.195 0.000 1.217 47 L HN 0.492 nan 8.230 nan 0.000 0.420 48 I N 3.637 124.362 120.570 0.257 0.000 2.307 48 I HA 0.143 4.311 4.170 -0.003 0.000 0.289 48 I C 0.264 176.502 176.117 0.201 0.000 1.021 48 I CA -0.348 61.040 61.300 0.147 0.000 1.224 48 I CB 0.788 38.814 38.000 0.043 0.000 1.376 48 I HN 0.713 nan 8.210 nan 0.000 0.470 49 E N 3.755 124.094 120.200 0.233 0.000 2.360 49 E HA -0.269 4.079 4.350 -0.003 0.000 0.238 49 E C -0.848 175.977 176.600 0.375 0.000 1.186 49 E CA 0.420 56.990 56.400 0.284 0.000 0.719 49 E CB -1.435 28.444 29.700 0.298 0.000 1.236 49 E HN 0.546 nan 8.360 nan 0.000 0.386 50 Y N 0.958 121.470 120.300 0.353 0.000 2.889 50 Y HA 0.077 4.625 4.550 -0.004 0.000 0.367 50 Y C 1.070 177.081 175.900 0.185 0.000 1.197 50 Y CA 0.379 58.693 58.100 0.358 0.000 1.993 50 Y CB 0.104 38.744 38.460 0.301 0.000 2.112 50 Y HN 0.175 nan 8.280 nan 0.000 0.413 51 Q N -0.237 119.688 119.800 0.209 0.000 2.248 51 Q HA 0.238 4.576 4.340 -0.003 0.000 0.263 51 Q C 0.751 176.654 176.000 -0.162 0.000 1.007 51 Q CA -0.921 54.903 55.803 0.034 0.000 0.877 51 Q CB 1.117 29.920 28.738 0.108 0.000 1.315 51 Q HN 0.369 nan 8.270 nan 0.000 0.454 52 N N 0.987 119.438 118.700 -0.414 0.000 2.205 52 N HA -0.201 4.537 4.740 -0.003 0.000 0.186 52 N C 1.140 176.281 175.510 -0.615 0.000 1.015 52 N CA 1.086 53.711 53.050 -0.709 0.000 0.862 52 N CB 0.171 37.663 38.487 -1.657 0.000 0.986 52 N HN 0.570 nan 8.380 nan 0.000 0.429 53 E N -0.090 119.749 120.200 -0.601 0.000 2.130 53 E HA -0.129 4.219 4.350 -0.003 0.000 0.196 53 E C 1.279 177.564 176.600 -0.524 0.000 0.998 53 E CA 1.211 57.217 56.400 -0.658 0.000 0.806 53 E CB -0.103 28.864 29.700 -1.221 0.000 0.738 53 E HN 0.295 nan 8.360 nan 0.000 0.459 54 F N -0.859 118.871 119.950 -0.367 0.000 2.243 54 F HA 0.037 4.562 4.527 -0.003 0.000 0.287 54 F C 2.589 178.255 175.800 -0.223 0.000 1.067 54 F CA 1.476 59.198 58.000 -0.462 0.000 1.304 54 F CB -0.998 37.232 39.000 -1.283 0.000 1.087 54 F HN 0.081 nan 8.300 nan 0.000 0.513 55 T N -2.924 111.605 114.554 -0.042 0.000 3.023 55 T HA 0.073 4.421 4.350 -0.003 0.000 0.266 55 T C 0.729 175.357 174.700 -0.120 0.000 1.093 55 T CA 0.617 62.771 62.100 0.089 0.000 1.129 55 T CB -0.401 68.545 68.868 0.130 0.000 0.899 55 T HN 0.014 nan 8.240 nan 0.000 0.491 56 S N 1.432 116.953 115.700 -0.299 0.000 2.542 56 S HA 0.459 4.927 4.470 -0.003 0.000 0.293 56 S C -1.131 173.239 174.600 -0.383 0.000 1.089 56 S CA -0.991 56.998 58.200 -0.352 0.000 0.961 56 S CB 1.528 64.728 63.200 0.001 0.000 1.062 56 S HN 0.288 nan 8.310 nan 0.000 0.483 57 D N 1.301 121.508 120.400 -0.322 0.000 2.583 57 D HA 0.324 4.962 4.640 -0.003 0.000 0.232 57 D C 1.368 177.753 176.300 0.142 0.000 1.128 57 D CA 1.950 55.941 54.000 -0.015 0.000 0.859 57 D CB 0.314 41.128 40.800 0.023 0.000 1.169 57 D HN 0.947 nan 8.370 nan 0.000 0.481 58 G N 1.606 110.492 108.800 0.144 0.000 2.241 58 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.244 58 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.244 58 G C 0.765 175.830 174.900 0.277 0.000 0.998 58 G CA 0.145 45.321 45.100 0.126 0.000 0.621 58 G HN 0.848 nan 8.290 nan 0.000 0.519 59 G N -0.180 108.817 108.800 0.328 0.000 2.432 59 G HA2 0.494 4.452 3.960 -0.003 0.000 0.239 59 G HA3 0.494 4.452 3.960 -0.003 0.000 0.239 59 G C 1.218 176.143 174.900 0.042 0.000 1.291 59 G CA 0.375 45.557 45.100 0.137 0.000 0.863 59 G HN 0.799 nan 8.290 nan 0.000 0.560 60 V N 2.512 122.376 119.914 -0.083 0.000 2.490 60 V HA -0.131 3.987 4.120 -0.003 0.000 0.250 60 V C 2.322 178.362 176.094 -0.089 0.000 1.061 60 V CA 1.483 63.726 62.300 -0.096 0.000 1.064 60 V CB -0.390 31.338 31.823 -0.158 0.000 0.670 60 V HN 0.624 nan 8.190 nan 0.000 0.461 61 L N -1.318 119.815 121.223 -0.150 0.000 2.693 61 L HA 0.189 4.527 4.340 -0.003 0.000 0.235 61 L C 2.080 179.008 176.870 0.096 0.000 1.127 61 L CA 0.082 54.892 54.840 -0.050 0.000 0.914 61 L CB -0.374 41.571 42.059 -0.190 0.000 1.193 61 L HN 0.347 nan 8.230 nan 0.000 0.502 62 H N 0.927 119.999 119.070 0.004 0.000 2.357 62 H HA -0.067 4.487 4.556 -0.003 0.000 0.301 62 H C 2.078 177.453 175.328 0.079 0.000 1.082 62 H CA 1.648 57.731 56.048 0.058 0.000 1.342 62 H CB 0.042 29.834 29.762 0.050 0.000 1.389 62 H HN 0.191 nan 8.280 nan 0.000 0.511 63 G N -0.024 108.746 108.800 -0.050 0.000 2.469 63 G HA2 -0.302 3.655 3.960 -0.003 0.000 0.219 63 G HA3 -0.302 3.655 3.960 -0.003 0.000 0.219 63 G C 1.861 176.713 174.900 -0.080 0.000 1.150 63 G CA 1.019 46.069 45.100 -0.083 0.000 0.763 63 G HN 0.613 nan 8.290 nan 0.000 0.561 64 A N 0.104 122.912 122.820 -0.019 0.000 2.014 64 A HA 0.199 4.517 4.320 -0.003 0.000 0.218 64 A C 2.364 179.954 177.584 0.011 0.000 1.163 64 A CA 2.008 54.053 52.037 0.013 0.000 0.652 64 A CB -0.275 18.764 19.000 0.065 0.000 0.808 64 A HN 0.962 nan 8.150 nan 0.000 0.449 65 V N -4.384 115.534 119.914 0.006 0.000 3.578 65 V HA 0.536 4.654 4.120 -0.003 0.000 0.290 65 V C 1.922 177.999 176.094 -0.030 0.000 1.376 65 V CA 0.586 62.908 62.300 0.036 0.000 1.083 65 V CB -0.606 31.325 31.823 0.181 0.000 0.911 65 V HN 0.379 nan 8.190 nan 0.000 0.433 66 A N 1.548 124.259 122.820 -0.183 0.000 1.908 66 A HA -0.157 4.160 4.320 -0.003 0.000 0.218 66 A C 2.018 179.581 177.584 -0.035 0.000 1.181 66 A CA 2.594 54.508 52.037 -0.205 0.000 0.627 66 A CB -1.324 17.478 19.000 -0.330 0.000 0.818 66 A HN 0.740 nan 8.150 nan 0.000 0.445 67 D N -0.947 119.436 120.400 -0.029 0.000 2.117 67 D HA -0.006 4.632 4.640 -0.003 0.000 0.197 67 D C 1.923 178.241 176.300 0.029 0.000 0.987 67 D CA 1.867 55.882 54.000 0.024 0.000 0.829 67 D CB -0.654 40.128 40.800 -0.030 0.000 0.961 67 D HN 0.228 nan 8.370 nan 0.000 0.460 68 V N 0.120 119.994 119.914 -0.068 0.000 2.407 68 V HA -0.152 3.966 4.120 -0.003 0.000 0.245 68 V C 2.814 178.852 176.094 -0.093 0.000 1.041 68 V CA 1.612 63.815 62.300 -0.162 0.000 1.040 68 V CB -0.414 31.228 31.823 -0.302 0.000 0.671 68 V HN 0.481 nan 8.190 nan 0.000 0.455 69 M N -0.438 119.152 119.600 -0.017 0.000 2.082 69 M HA -0.301 4.177 4.480 -0.003 0.000 0.258 69 M C 2.407 178.738 176.300 0.052 0.000 1.069 69 M CA 2.164 57.489 55.300 0.042 0.000 1.102 69 M CB -0.533 32.164 32.600 0.162 0.000 1.336 69 M HN 0.368 nan 8.290 nan 0.000 0.404 70 Q N -0.414 119.430 119.800 0.073 0.000 2.061 70 Q HA -0.233 4.105 4.340 -0.003 0.000 0.204 70 Q C 1.775 177.789 176.000 0.023 0.000 0.984 70 Q CA 1.867 57.705 55.803 0.059 0.000 0.846 70 Q CB -0.047 28.731 28.738 0.067 0.000 0.902 70 Q HN 0.571 nan 8.270 nan 0.000 0.421 71 H N -0.918 118.120 119.070 -0.054 0.000 2.423 71 H HA -0.054 4.500 4.556 -0.004 0.000 0.297 71 H C 2.161 177.455 175.328 -0.055 0.000 1.075 71 H CA 2.009 58.023 56.048 -0.056 0.000 1.342 71 H CB 0.025 29.739 29.762 -0.079 0.000 1.395 71 H HN 0.482 nan 8.280 nan 0.000 0.530 72 T N -4.233 110.341 114.554 0.034 0.000 3.051 72 T HA 0.155 4.503 4.350 -0.003 0.000 0.255 72 T C 1.788 176.493 174.700 0.009 0.000 1.085 72 T CA 0.475 62.577 62.100 0.003 0.000 1.109 72 T CB -0.128 68.707 68.868 -0.055 0.000 0.921 72 T HN 0.473 nan 8.240 nan 0.000 0.488 73 G N 2.385 111.192 108.800 0.012 0.000 2.221 73 G HA2 -0.319 3.639 3.960 -0.003 0.000 0.265 73 G HA3 -0.319 3.639 3.960 -0.003 0.000 0.265 73 G C 0.668 175.590 174.900 0.036 0.000 1.041 73 G CA 0.648 45.763 45.100 0.025 0.000 0.807 73 G HN 0.780 nan 8.290 nan 0.000 0.502 74 M N -1.787 117.830 119.600 0.028 0.000 2.213 74 M HA 0.194 4.672 4.480 -0.003 0.000 0.263 74 M C 2.063 178.418 176.300 0.092 0.000 1.062 74 M CA 2.395 57.712 55.300 0.029 0.000 1.105 74 M CB -0.446 32.119 32.600 -0.059 0.000 1.385 74 M HN 0.370 nan 8.290 nan 0.000 0.417 75 L N 0.915 122.212 121.223 0.122 0.000 2.023 75 L HA 0.167 4.505 4.340 -0.003 0.000 0.205 75 L C 2.666 179.597 176.870 0.102 0.000 1.073 75 L CA 2.129 57.074 54.840 0.176 0.000 0.745 75 L CB -1.225 40.952 42.059 0.197 0.000 0.900 75 L HN 0.391 nan 8.230 nan 0.000 0.435 76 A N -0.381 122.482 122.820 0.073 0.000 1.933 76 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 76 A C 1.997 179.599 177.584 0.030 0.000 1.175 76 A CA 1.744 53.807 52.037 0.045 0.000 0.628 76 A CB -0.799 18.224 19.000 0.038 0.000 0.814 76 A HN 0.621 nan 8.150 nan 0.000 0.444 77 N N 0.106 118.826 118.700 0.033 0.000 2.166 77 N HA -0.107 4.631 4.740 -0.003 0.000 0.186 77 N C 1.681 177.199 175.510 0.012 0.000 1.019 77 N CA 1.914 54.978 53.050 0.023 0.000 0.856 77 N CB -1.065 37.438 38.487 0.027 0.000 0.993 77 N HN 0.495 nan 8.380 nan 0.000 0.426 78 T N 1.246 115.810 114.554 0.018 0.000 2.652 78 T HA -0.064 4.284 4.350 -0.003 0.000 0.267 78 T C 2.204 176.861 174.700 -0.071 0.000 1.039 78 T CA 1.058 63.136 62.100 -0.036 0.000 1.153 78 T CB -0.516 68.308 68.868 -0.073 0.000 0.863 78 T HN -0.024 nan 8.240 nan 0.000 0.428 79 V N 1.799 121.685 119.914 -0.045 0.000 2.332 79 V HA -0.218 3.900 4.120 -0.003 0.000 0.248 79 V C 2.892 178.971 176.094 -0.025 0.000 1.055 79 V CA 1.773 64.051 62.300 -0.036 0.000 1.038 79 V CB -1.246 30.574 31.823 -0.006 0.000 0.651 79 V HN 0.563 nan 8.190 nan 0.000 0.450 80 A N -0.437 122.375 122.820 -0.013 0.000 1.902 80 A HA -0.147 4.171 4.320 -0.003 0.000 0.217 80 A C 2.386 179.961 177.584 -0.016 0.000 1.181 80 A CA 2.007 54.039 52.037 -0.008 0.000 0.623 80 A CB -0.623 18.377 19.000 -0.000 0.000 0.818 80 A HN 0.343 nan 8.150 nan 0.000 0.443 81 V N -0.403 119.497 119.914 -0.022 0.000 2.358 81 V HA -0.215 3.903 4.120 -0.003 0.000 0.246 81 V C 2.579 178.649 176.094 -0.040 0.000 1.047 81 V CA 1.913 64.197 62.300 -0.027 0.000 1.035 81 V CB -0.698 31.107 31.823 -0.030 0.000 0.658 81 V HN 0.371 nan 8.190 nan 0.000 0.452 82 V N 0.217 120.096 119.914 -0.058 0.000 2.295 82 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 82 V C 2.311 178.382 176.094 -0.038 0.000 1.049 82 V CA 2.243 64.504 62.300 -0.065 0.000 1.024 82 V CB -0.727 31.043 31.823 -0.089 0.000 0.648 82 V HN 0.549 nan 8.190 nan 0.000 0.447 83 D N 0.495 120.879 120.400 -0.027 0.000 2.104 83 D HA -0.155 4.483 4.640 -0.003 0.000 0.194 83 D C 2.221 178.513 176.300 -0.013 0.000 0.994 83 D CA 1.786 55.777 54.000 -0.015 0.000 0.830 83 D CB -0.415 40.380 40.800 -0.009 0.000 0.959 83 D HN 0.446 nan 8.370 nan 0.000 0.452 84 A N 0.855 123.667 122.820 -0.014 0.000 1.933 84 A HA -0.024 4.294 4.320 -0.003 0.000 0.218 84 A C 2.294 179.871 177.584 -0.013 0.000 1.175 84 A CA 2.153 54.183 52.037 -0.010 0.000 0.628 84 A CB -0.645 18.350 19.000 -0.009 0.000 0.814 84 A HN 0.239 nan 8.150 nan 0.000 0.444 85 A N -0.264 122.544 122.820 -0.020 0.000 1.930 85 A HA -0.134 4.184 4.320 -0.003 0.000 0.217 85 A C 2.256 179.830 177.584 -0.017 0.000 1.175 85 A CA 1.318 53.342 52.037 -0.022 0.000 0.627 85 A CB -0.437 18.541 19.000 -0.035 0.000 0.815 85 A HN 0.511 nan 8.150 nan 0.000 0.443 86 R N -0.910 119.580 120.500 -0.016 0.000 2.073 86 R HA -0.179 4.159 4.340 -0.003 0.000 0.234 86 R C 2.447 178.743 176.300 -0.006 0.000 1.134 86 R CA 1.676 57.770 56.100 -0.010 0.000 0.952 86 R CB -0.455 29.841 30.300 -0.006 0.000 0.850 86 R HN 0.725 nan 8.270 nan 0.000 0.433 87 Q N 0.326 120.123 119.800 -0.005 0.000 2.152 87 Q HA -0.146 4.192 4.340 -0.003 0.000 0.206 87 Q C 1.734 177.732 176.000 -0.003 0.000 0.985 87 Q CA 2.077 57.879 55.803 -0.003 0.000 0.863 87 Q CB -0.045 28.692 28.738 -0.003 0.000 0.904 87 Q HN 0.395 nan 8.270 nan 0.000 0.422 88 A N -1.159 121.659 122.820 -0.004 0.000 2.208 88 A HA 0.311 4.629 4.320 -0.003 0.000 0.209 88 A C 1.457 179.039 177.584 -0.003 0.000 1.161 88 A CA 0.775 52.810 52.037 -0.003 0.000 0.782 88 A CB -0.307 18.691 19.000 -0.004 0.000 0.816 88 A HN 0.591 nan 8.150 nan 0.000 0.477 89 G N -1.402 107.396 108.800 -0.003 0.000 2.136 89 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.242 89 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.242 89 G C 0.102 175.000 174.900 -0.004 0.000 0.989 89 G CA 0.172 45.271 45.100 -0.002 0.000 0.682 89 G HN 0.742 nan 8.290 nan 0.000 0.522 90 V N 1.879 121.788 119.914 -0.008 0.000 2.432 90 V HA 0.423 4.540 4.120 -0.003 0.000 0.275 90 V C -1.419 174.664 176.094 -0.018 0.000 1.043 90 V CA -1.439 60.854 62.300 -0.011 0.000 0.925 90 V CB 1.526 33.341 31.823 -0.014 0.000 0.985 90 V HN 0.120 nan 8.190 nan 0.000 0.466 91 P HA 0.226 nan 4.420 nan 0.000 0.271 91 P C -0.838 176.435 177.300 -0.045 0.000 1.216 91 P CA -0.123 62.964 63.100 -0.022 0.000 0.776 91 P CB 0.383 32.074 31.700 -0.015 0.000 0.881 92 I N 3.947 124.487 120.570 -0.051 0.000 2.354 92 I HA 0.386 4.554 4.170 -0.003 0.000 0.292 92 I C 0.299 176.353 176.117 -0.105 0.000 0.989 92 I CA -0.650 60.584 61.300 -0.110 0.000 1.188 92 I CB 0.623 38.555 38.000 -0.114 0.000 1.342 92 I HN 0.271 nan 8.210 nan 0.000 0.457 93 M N 5.637 125.138 119.600 -0.164 0.000 2.134 93 M HA 0.381 4.859 4.480 -0.003 0.000 0.310 93 M C -0.624 175.572 176.300 -0.173 0.000 0.966 93 M CA -0.451 54.785 55.300 -0.107 0.000 0.922 93 M CB 1.645 34.190 32.600 -0.091 0.000 1.537 93 M HN 0.388 nan 8.290 nan 0.000 0.424 94 H N 1.877 120.930 119.070 -0.028 0.000 2.502 94 H HA 0.549 5.103 4.556 -0.003 0.000 0.327 94 H C -0.524 174.796 175.328 -0.014 0.000 1.099 94 H CA -0.328 55.718 56.048 -0.003 0.000 1.323 94 H CB 1.529 31.294 29.762 0.005 0.000 1.450 94 H HN 0.785 nan 8.280 nan 0.000 0.502 95 A N 6.069 128.952 122.820 0.105 0.000 2.709 95 A HA 0.318 4.636 4.320 -0.003 0.000 0.332 95 A C -2.634 174.975 177.584 0.041 0.000 1.241 95 A CA -1.439 50.611 52.037 0.022 0.000 0.782 95 A CB 0.489 19.460 19.000 -0.048 0.000 1.109 95 A HN 0.369 nan 8.150 nan 0.000 0.472 96 P HA 0.461 nan 4.420 nan 0.000 0.287 96 P C -0.504 176.738 177.300 -0.097 0.000 1.270 96 P CA -0.481 62.627 63.100 0.013 0.000 0.844 96 P CB 1.816 33.534 31.700 0.030 0.000 1.068 97 I N 1.985 122.442 120.570 -0.187 0.000 2.359 97 I HA 0.424 4.592 4.170 -0.003 0.000 0.294 97 I C -0.269 175.664 176.117 -0.307 0.000 0.987 97 I CA 0.036 61.119 61.300 -0.361 0.000 1.225 97 I CB 1.208 38.884 38.000 -0.540 0.000 1.366 97 I HN 0.476 nan 8.210 nan 0.000 0.466 98 T N 2.912 117.216 114.554 -0.418 0.000 2.883 98 T HA 0.616 4.964 4.350 -0.003 0.000 0.301 98 T C -0.991 173.333 174.700 -0.628 0.000 1.158 98 T CA -0.640 61.302 62.100 -0.263 0.000 1.007 98 T CB 1.493 70.286 68.868 -0.125 0.000 1.186 98 T HN 0.277 nan 8.240 nan 0.000 0.499 99 F N 0.736 120.683 119.950 -0.006 0.000 2.547 99 F HA 0.710 5.235 4.527 -0.004 0.000 0.316 99 F C 0.679 176.371 175.800 -0.181 0.000 1.121 99 F CA -1.103 56.849 58.000 -0.081 0.000 0.911 99 F CB 1.873 40.830 39.000 -0.072 0.000 1.179 99 F HN 1.029 nan 8.300 nan 0.000 0.443 100 A N 2.306 125.121 122.820 -0.007 0.000 2.567 100 A HA 0.060 4.378 4.320 -0.003 0.000 0.240 100 A C 0.468 177.949 177.584 -0.171 0.000 1.053 100 A CA -0.148 51.850 52.037 -0.064 0.000 0.755 100 A CB -0.138 18.840 19.000 -0.037 0.000 0.978 100 A HN 0.854 nan 8.150 nan 0.000 0.507 101 E N 1.388 121.493 120.200 -0.159 0.000 2.608 101 E HA 0.221 4.569 4.350 -0.003 0.000 0.259 101 E C 1.344 177.829 176.600 -0.191 0.000 0.951 101 E CA 1.275 57.555 56.400 -0.201 0.000 0.945 101 E CB -0.055 29.587 29.700 -0.096 0.000 0.916 101 E HN 1.586 nan 8.360 nan 0.000 0.477 102 G N 3.861 112.524 108.800 -0.227 0.000 2.213 102 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.236 102 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.236 102 G C 0.264 175.202 174.900 0.064 0.000 0.991 102 G CA 0.071 45.147 45.100 -0.040 0.000 0.629 102 G HN 0.757 nan 8.290 nan 0.000 0.517 103 Y N -1.507 118.799 120.300 0.010 0.000 4.079 103 Y HA -0.251 4.299 4.550 -0.001 0.000 0.223 103 Y C 2.069 177.972 175.900 0.005 0.000 1.155 103 Y CA 1.192 59.290 58.100 -0.004 0.000 1.805 103 Y CB -1.791 36.612 38.460 -0.096 0.000 1.571 103 Y HN 0.880 nan 8.280 nan 0.000 0.654 104 G N -0.153 108.698 108.800 0.085 0.000 2.679 104 G HA2 -0.112 3.846 3.960 -0.003 0.000 0.212 104 G HA3 -0.112 3.846 3.960 -0.003 0.000 0.212 104 G C 1.167 176.106 174.900 0.066 0.000 1.137 104 G CA 0.724 45.859 45.100 0.058 0.000 0.787 104 G HN 0.627 nan 8.290 nan 0.000 0.534 105 E N -0.627 119.633 120.200 0.100 0.000 2.482 105 E HA 0.181 4.529 4.350 -0.003 0.000 0.196 105 E C 0.624 177.298 176.600 0.124 0.000 1.047 105 E CA -0.040 56.424 56.400 0.107 0.000 0.869 105 E CB 0.228 30.006 29.700 0.130 0.000 0.836 105 E HN 0.343 nan 8.360 nan 0.000 0.520 106 L N 0.004 121.306 121.223 0.131 0.000 2.313 106 L HA 0.275 4.613 4.340 -0.003 0.000 0.268 106 L C 0.606 177.503 176.870 0.044 0.000 1.010 106 L CA -0.899 53.998 54.840 0.095 0.000 0.814 106 L CB 1.585 43.694 42.059 0.083 0.000 1.304 106 L HN -0.116 nan 8.230 nan 0.000 0.441 107 T N 0.235 114.806 114.554 0.028 0.000 2.939 107 T HA 0.004 4.352 4.350 -0.003 0.000 0.319 107 T C 1.210 175.873 174.700 -0.062 0.000 1.082 107 T CA 0.693 62.796 62.100 0.004 0.000 1.133 107 T CB 0.816 69.714 68.868 0.050 0.000 1.019 107 T HN 0.784 nan 8.240 nan 0.000 0.548 108 R N 2.659 123.059 120.500 -0.166 0.000 2.280 108 R HA 0.010 4.348 4.340 -0.003 0.000 0.207 108 R C 1.038 177.055 176.300 -0.471 0.000 1.043 108 R CA 1.478 57.371 56.100 -0.345 0.000 1.006 108 R CB -0.739 29.268 30.300 -0.487 0.000 0.885 108 R HN 0.888 nan 8.270 nan 0.000 0.467 109 H N 0.462 119.547 119.070 0.025 0.000 2.336 109 H HA 0.280 4.835 4.556 -0.003 0.000 0.230 109 H C -2.560 172.807 175.328 0.065 0.000 1.426 109 H CA -2.525 53.544 56.048 0.035 0.000 1.359 109 H CB 0.671 30.457 29.762 0.041 0.000 1.555 109 H HN 0.364 nan 8.280 nan 0.000 0.512 110 P HA 0.092 nan 4.420 nan 0.000 0.275 110 P C -0.288 177.085 177.300 0.121 0.000 1.228 110 P CA -0.167 62.965 63.100 0.053 0.000 0.786 110 P CB 1.321 32.980 31.700 -0.069 0.000 0.927 111 Y N -0.491 119.817 120.300 0.013 0.000 2.675 111 Y HA 0.695 5.244 4.550 -0.003 0.000 0.328 111 Y C 0.908 176.811 175.900 0.006 0.000 1.092 111 Y CA -0.339 57.767 58.100 0.010 0.000 1.190 111 Y CB 0.065 38.535 38.460 0.016 0.000 1.350 111 Y HN 0.843 nan 8.280 nan 0.000 0.525 112 G N 1.077 109.915 108.800 0.062 0.000 2.578 112 G HA2 -0.388 3.570 3.960 -0.003 0.000 0.275 112 G HA3 -0.388 3.570 3.960 -0.003 0.000 0.275 112 G C 0.381 175.246 174.900 -0.058 0.000 1.271 112 G CA 0.749 45.828 45.100 -0.036 0.000 0.941 112 G HN 1.236 nan 8.290 nan 0.000 0.564 113 I N 0.647 121.179 120.570 -0.062 0.000 2.252 113 I HA 0.018 4.186 4.170 -0.003 0.000 0.245 113 I C 2.683 178.774 176.117 -0.044 0.000 1.102 113 I CA 1.722 63.009 61.300 -0.022 0.000 1.385 113 I CB -0.435 37.569 38.000 0.007 0.000 1.064 113 I HN 0.471 nan 8.210 nan 0.000 0.414 114 L N 0.224 121.395 121.223 -0.086 0.000 2.353 114 L HA -0.207 4.130 4.340 -0.003 0.000 0.220 114 L C 2.427 179.192 176.870 -0.176 0.000 1.133 114 L CA 1.000 55.767 54.840 -0.122 0.000 0.798 114 L CB -0.777 41.211 42.059 -0.119 0.000 0.922 114 L HN 0.316 nan 8.230 nan 0.000 0.445 115 K N 0.653 120.976 120.400 -0.129 0.000 2.057 115 K HA -0.136 4.182 4.320 -0.003 0.000 0.206 115 K C 2.051 178.573 176.600 -0.130 0.000 1.050 115 K CA 1.363 57.579 56.287 -0.119 0.000 0.935 115 K CB -0.212 32.262 32.500 -0.044 0.000 0.715 115 K HN 0.320 nan 8.250 nan 0.000 0.439 116 G N 0.456 109.204 108.800 -0.085 0.000 2.448 116 G HA2 -0.172 3.786 3.960 -0.003 0.000 0.219 116 G HA3 -0.172 3.786 3.960 -0.003 0.000 0.219 116 G C 1.438 176.274 174.900 -0.106 0.000 1.127 116 G CA 0.722 45.781 45.100 -0.069 0.000 0.766 116 G HN 0.185 nan 8.290 nan 0.000 0.552 117 V N 0.549 120.381 119.914 -0.137 0.000 2.270 117 V HA -0.166 3.952 4.120 -0.003 0.000 0.245 117 V C 3.004 178.853 176.094 -0.408 0.000 1.043 117 V CA 1.521 63.718 62.300 -0.171 0.000 1.014 117 V CB -0.487 31.240 31.823 -0.161 0.000 0.645 117 V HN 0.248 nan 8.190 nan 0.000 0.447 118 V N 0.448 119.966 119.914 -0.661 0.000 2.255 118 V HA -0.286 3.832 4.120 -0.003 0.000 0.247 118 V C 2.271 178.064 176.094 -0.502 0.000 1.051 118 V CA 2.374 64.065 62.300 -1.014 0.000 1.018 118 V CB -0.771 30.572 31.823 -0.800 0.000 0.641 118 V HN 0.551 nan 8.190 nan 0.000 0.445 119 D N 0.630 120.859 120.400 -0.286 0.000 2.144 119 D HA -0.066 4.572 4.640 -0.003 0.000 0.200 119 D C 2.144 178.378 176.300 -0.110 0.000 0.978 119 D CA 1.523 55.431 54.000 -0.154 0.000 0.833 119 D CB -0.535 40.205 40.800 -0.100 0.000 0.961 119 D HN 0.494 nan 8.370 nan 0.000 0.470 120 G N 0.073 108.805 108.800 -0.113 0.000 2.744 120 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.211 120 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.211 120 G C 0.397 175.263 174.900 -0.057 0.000 1.143 120 G CA -0.062 44.992 45.100 -0.076 0.000 0.788 120 G HN 0.201 nan 8.290 nan 0.000 0.534 121 K N -0.732 119.637 120.400 -0.051 0.000 3.419 121 K HA -0.149 4.169 4.320 -0.003 0.000 0.272 121 K C 0.331 176.985 176.600 0.090 0.000 0.973 121 K CA 0.001 56.343 56.287 0.091 0.000 0.749 121 K CB -1.484 31.073 32.500 0.095 0.000 1.403 121 K HN 0.512 nan 8.250 nan 0.000 0.456 122 A N 0.395 123.261 122.820 0.077 0.000 2.294 122 A HA 0.742 5.060 4.320 -0.003 0.000 0.330 122 A C 0.444 178.134 177.584 0.176 0.000 1.133 122 A CA -0.343 51.644 52.037 -0.084 0.000 0.836 122 A CB 0.098 18.966 19.000 -0.220 0.000 1.190 122 A HN 0.478 nan 8.150 nan 0.000 0.492 123 F N -0.578 119.414 119.950 0.070 0.000 3.090 123 F HA -0.181 4.343 4.527 -0.005 0.000 0.282 123 F C 0.496 176.391 175.800 0.159 0.000 0.923 123 F CA 0.335 58.401 58.000 0.110 0.000 0.977 123 F CB -2.258 36.868 39.000 0.211 0.000 0.954 123 F HN 0.240 nan 8.300 nan 0.000 0.695 124 V N 0.742 120.761 119.914 0.175 0.000 2.585 124 V HA -0.036 4.082 4.120 -0.003 0.000 0.296 124 V C 1.052 177.175 176.094 0.048 0.000 1.035 124 V CA -0.592 61.751 62.300 0.072 0.000 1.084 124 V CB 1.153 32.972 31.823 -0.007 0.000 0.953 124 V HN 0.261 nan 8.190 nan 0.000 0.483 125 K N 3.497 123.907 120.400 0.017 0.000 2.511 125 K HA 0.240 4.558 4.320 -0.003 0.000 0.280 125 K C 1.197 177.795 176.600 -0.004 0.000 1.008 125 K CA 1.038 57.323 56.287 -0.004 0.000 1.050 125 K CB -0.017 32.465 32.500 -0.030 0.000 0.889 125 K HN 1.127 nan 8.250 nan 0.000 0.484 126 G N 2.393 111.192 108.800 -0.001 0.000 2.148 126 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.254 126 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.254 126 G C 0.103 175.018 174.900 0.024 0.000 0.981 126 G CA 0.692 45.795 45.100 0.005 0.000 0.670 126 G HN 0.823 nan 8.290 nan 0.000 0.528 127 T N -4.229 110.345 114.554 0.033 0.000 2.944 127 T HA 0.469 4.817 4.350 -0.003 0.000 0.284 127 T C 0.973 175.736 174.700 0.104 0.000 1.010 127 T CA 0.196 62.339 62.100 0.071 0.000 1.025 127 T CB 1.849 70.755 68.868 0.064 0.000 1.079 127 T HN 0.748 nan 8.240 nan 0.000 0.516 128 W N 2.005 123.283 121.300 -0.036 0.000 2.318 128 W HA -0.005 4.651 4.660 -0.006 0.000 0.313 128 W C 2.207 178.694 176.519 -0.053 0.000 1.221 128 W CA 2.190 59.511 57.345 -0.040 0.000 1.266 128 W CB -0.962 28.471 29.460 -0.044 0.000 1.150 128 W HN 0.913 nan 8.180 nan 0.000 0.496 129 G N 0.202 108.960 108.800 -0.069 0.000 2.440 129 G HA2 -0.275 3.683 3.960 -0.003 0.000 0.218 129 G HA3 -0.275 3.683 3.960 -0.003 0.000 0.218 129 G C 1.587 176.281 174.900 -0.343 0.000 1.154 129 G CA 1.594 46.472 45.100 -0.370 0.000 0.767 129 G HN 0.529 nan 8.290 nan 0.000 0.552 130 A N 0.417 123.152 122.820 -0.142 0.000 2.119 130 A HA 0.592 4.910 4.320 -0.003 0.000 0.217 130 A C 1.722 179.269 177.584 -0.062 0.000 1.153 130 A CA 1.166 53.190 52.037 -0.022 0.000 0.692 130 A CB -0.408 18.614 19.000 0.036 0.000 0.799 130 A HN 0.861 nan 8.150 nan 0.000 0.458 131 A N -0.118 122.610 122.820 -0.152 0.000 2.407 131 A HA 0.502 4.820 4.320 -0.003 0.000 0.248 131 A C 0.217 177.711 177.584 -0.151 0.000 1.082 131 A CA -0.394 51.559 52.037 -0.140 0.000 0.785 131 A CB -0.147 18.769 19.000 -0.141 0.000 1.020 131 A HN 0.392 nan 8.150 nan 0.000 0.489 132 I N 1.852 122.368 120.570 -0.090 0.000 2.648 132 I HA 0.005 4.173 4.170 -0.003 0.000 0.284 132 I C 0.786 176.870 176.117 -0.056 0.000 1.153 132 I CA 0.106 61.379 61.300 -0.045 0.000 1.426 132 I CB 0.893 38.833 38.000 -0.100 0.000 1.381 132 I HN 0.465 nan 8.210 nan 0.000 0.571 133 V N 7.309 127.227 119.914 0.006 0.000 2.720 133 V HA -0.142 3.976 4.120 -0.003 0.000 0.307 133 V C 1.164 177.269 176.094 0.017 0.000 1.071 133 V CA 0.345 62.648 62.300 0.005 0.000 1.199 133 V CB 0.593 32.472 31.823 0.094 0.000 0.900 133 V HN 0.805 nan 8.190 nan 0.000 0.494 134 D N 3.761 124.174 120.400 0.023 0.000 2.154 134 D HA -0.206 4.432 4.640 -0.003 0.000 0.190 134 D C 1.875 178.192 176.300 0.029 0.000 1.003 134 D CA 2.118 56.137 54.000 0.031 0.000 0.849 134 D CB -0.064 40.768 40.800 0.054 0.000 0.942 134 D HN 0.908 nan 8.370 nan 0.000 0.446 135 E N 0.267 120.493 120.200 0.043 0.000 2.333 135 E HA -0.132 4.216 4.350 -0.003 0.000 0.198 135 E C 1.838 178.455 176.600 0.029 0.000 1.007 135 E CA 0.467 56.890 56.400 0.038 0.000 0.845 135 E CB -0.283 29.445 29.700 0.047 0.000 0.766 135 E HN 0.385 nan 8.360 nan 0.000 0.507 136 L N 0.772 122.017 121.223 0.036 0.000 2.910 136 L HA 0.328 4.666 4.340 -0.003 0.000 0.252 136 L C 0.621 177.510 176.870 0.032 0.000 1.195 136 L CA -0.525 54.346 54.840 0.051 0.000 1.003 136 L CB 0.440 42.532 42.059 0.054 0.000 1.328 136 L HN -0.073 nan 8.230 nan 0.000 0.540 137 A N 1.119 123.925 122.820 -0.023 0.000 2.531 137 A HA 0.284 4.602 4.320 -0.003 0.000 0.236 137 A C -2.178 175.342 177.584 -0.107 0.000 1.062 137 A CA -0.680 51.299 52.037 -0.096 0.000 0.760 137 A CB -0.540 18.429 19.000 -0.051 0.000 0.995 137 A HN -0.002 nan 8.150 nan 0.000 0.501 138 P HA 0.283 nan 4.420 nan 0.000 0.266 138 P C -0.486 176.794 177.300 -0.035 0.000 1.215 138 P CA 0.140 63.164 63.100 -0.126 0.000 0.763 138 P CB 0.545 32.127 31.700 -0.197 0.000 0.806 139 V N -0.798 119.123 119.914 0.013 0.000 2.960 139 V HA 0.713 4.831 4.120 -0.003 0.000 0.315 139 V C 0.467 176.569 176.094 0.014 0.000 1.087 139 V CA -1.313 60.992 62.300 0.008 0.000 0.982 139 V CB 0.681 32.510 31.823 0.010 0.000 1.039 139 V HN 0.517 nan 8.190 nan 0.000 0.437 140 N N 0.382 119.086 118.700 0.008 0.000 2.217 140 N HA 0.415 5.153 4.740 -0.003 0.000 0.268 140 N C 1.421 176.939 175.510 0.013 0.000 1.290 140 N CA 1.225 54.280 53.050 0.008 0.000 0.831 140 N CB -0.102 38.388 38.487 0.006 0.000 1.057 140 N HN 2.526 nan 8.380 nan 0.000 0.481 141 G N 0.520 109.329 108.800 0.015 0.000 2.376 141 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.208 141 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.208 141 G C 0.004 174.918 174.900 0.024 0.000 1.032 141 G CA 0.243 45.353 45.100 0.016 0.000 0.641 141 G HN 0.839 nan 8.290 nan 0.000 0.503 142 D N 0.774 121.196 120.400 0.037 0.000 2.378 142 D HA 0.499 5.137 4.640 -0.003 0.000 0.238 142 D C 0.688 177.023 176.300 0.059 0.000 1.180 142 D CA 0.445 54.482 54.000 0.062 0.000 0.895 142 D CB 0.871 41.745 40.800 0.123 0.000 1.192 142 D HN 0.413 nan 8.370 nan 0.000 0.438 143 I N 0.534 121.146 120.570 0.070 0.000 2.433 143 I HA 0.203 4.371 4.170 -0.003 0.000 0.292 143 I C -0.625 175.541 176.117 0.081 0.000 1.001 143 I CA -0.909 60.423 61.300 0.052 0.000 1.119 143 I CB 2.015 40.033 38.000 0.029 0.000 1.289 143 I HN -0.093 nan 8.210 nan 0.000 0.438 144 V N 6.853 126.800 119.914 0.055 0.000 2.334 144 V HA 0.338 4.456 4.120 -0.003 0.000 0.281 144 V C 0.322 176.429 176.094 0.021 0.000 1.016 144 V CA -0.704 61.630 62.300 0.057 0.000 0.832 144 V CB 1.203 33.035 31.823 0.014 0.000 0.999 144 V HN 0.406 nan 8.190 nan 0.000 0.439 145 I N 4.024 124.600 120.570 0.011 0.000 2.692 145 I HA 0.232 4.400 4.170 -0.003 0.000 0.284 145 I C 0.655 176.750 176.117 -0.036 0.000 1.159 145 I CA 0.306 61.592 61.300 -0.023 0.000 1.423 145 I CB 0.309 38.273 38.000 -0.059 0.000 1.380 145 I HN 0.672 nan 8.210 nan 0.000 0.580 146 E N 2.544 122.717 120.200 -0.044 0.000 2.199 146 E HA 0.564 4.912 4.350 -0.003 0.000 0.269 146 E C 0.487 177.043 176.600 -0.073 0.000 0.899 146 E CA -0.203 56.163 56.400 -0.057 0.000 0.772 146 E CB 1.892 31.563 29.700 -0.048 0.000 1.155 146 E HN 0.854 nan 8.360 nan 0.000 0.408 147 G N 2.899 111.643 108.800 -0.094 0.000 2.231 147 G HA2 -0.251 3.707 3.960 -0.003 0.000 0.206 147 G HA3 -0.251 3.707 3.960 -0.003 0.000 0.206 147 G C 0.260 175.077 174.900 -0.138 0.000 0.996 147 G CA -0.320 44.718 45.100 -0.104 0.000 0.645 147 G HN 0.410 nan 8.290 nan 0.000 0.498 148 K N 0.899 121.205 120.400 -0.156 0.000 2.466 148 K HA 0.246 4.564 4.320 -0.003 0.000 0.278 148 K C 1.251 177.680 176.600 -0.285 0.000 1.048 148 K CA 0.182 56.362 56.287 -0.178 0.000 1.088 148 K CB 0.230 32.627 32.500 -0.172 0.000 0.884 148 K HN 0.158 nan 8.250 nan 0.000 0.478 149 R N 2.364 122.734 120.500 -0.216 0.000 2.453 149 R HA 0.147 4.485 4.340 -0.003 0.000 0.233 149 R C 0.736 177.039 176.300 0.005 0.000 0.895 149 R CA 0.231 56.188 56.100 -0.238 0.000 1.028 149 R CB 1.011 31.260 30.300 -0.085 0.000 1.255 149 R HN 0.734 nan 8.270 nan 0.000 0.571 150 G N -0.040 108.757 108.800 -0.007 0.000 2.971 150 G HA2 0.379 4.337 3.960 -0.003 0.000 0.235 150 G HA3 0.379 4.337 3.960 -0.003 0.000 0.235 150 G C 0.489 175.391 174.900 0.003 0.000 1.351 150 G CA -0.484 44.634 45.100 0.031 0.000 1.039 150 G HN -0.114 nan 8.290 nan 0.000 0.563 151 L N -0.342 120.887 121.223 0.010 0.000 2.221 151 L HA 0.196 4.533 4.340 -0.003 0.000 0.202 151 L C 0.832 177.704 176.870 0.004 0.000 1.074 151 L CA 0.611 55.456 54.840 0.008 0.000 0.795 151 L CB -1.029 41.039 42.059 0.016 0.000 0.960 151 L HN 0.377 nan 8.230 nan 0.000 0.458 152 D N 0.429 120.839 120.400 0.016 0.000 2.339 152 D HA 0.024 4.662 4.640 -0.003 0.000 0.256 152 D C 1.053 177.363 176.300 0.018 0.000 1.214 152 D CA 0.243 54.268 54.000 0.042 0.000 0.877 152 D CB 1.510 42.355 40.800 0.075 0.000 1.111 152 D HN 0.029 nan 8.370 nan 0.000 0.478 153 T N 3.521 118.051 114.554 -0.039 0.000 2.803 153 T HA -0.168 4.180 4.350 -0.003 0.000 0.269 153 T C 1.597 176.181 174.700 -0.194 0.000 1.052 153 T CA 1.038 63.040 62.100 -0.163 0.000 1.136 153 T CB -0.295 68.404 68.868 -0.281 0.000 0.864 153 T HN 0.451 nan 8.240 nan 0.000 0.467 154 F N 1.280 121.215 119.950 -0.025 0.000 2.451 154 F HA 0.190 4.715 4.527 -0.003 0.000 0.299 154 F C 2.444 178.250 175.800 0.009 0.000 1.101 154 F CA 0.381 58.380 58.000 -0.002 0.000 1.436 154 F CB -0.402 38.608 39.000 0.016 0.000 1.074 154 F HN 0.148 nan 8.300 nan 0.000 0.553 155 A N -0.723 122.183 122.820 0.143 0.000 2.072 155 A HA 0.002 4.320 4.320 -0.003 0.000 0.216 155 A C 1.746 179.362 177.584 0.053 0.000 1.156 155 A CA 1.287 53.382 52.037 0.095 0.000 0.701 155 A CB -0.492 18.549 19.000 0.069 0.000 0.816 155 A HN 0.271 nan 8.150 nan 0.000 0.458 156 S N -1.504 114.208 115.700 0.020 0.000 3.031 156 S HA 0.299 4.766 4.470 -0.003 0.000 0.253 156 S C 0.262 174.843 174.600 -0.032 0.000 0.996 156 S CA 0.383 58.579 58.200 -0.008 0.000 1.098 156 S CB -0.658 62.528 63.200 -0.023 0.000 1.042 156 S HN 0.740 nan 8.310 nan 0.000 0.593 157 T N -0.152 114.386 114.554 -0.027 0.000 2.831 157 T HA 0.515 4.862 4.350 -0.003 0.000 0.287 157 T C -0.005 174.685 174.700 -0.017 0.000 1.070 157 T CA -0.422 61.649 62.100 -0.049 0.000 1.010 157 T CB 1.135 69.948 68.868 -0.091 0.000 1.264 157 T HN 0.045 nan 8.240 nan 0.000 0.532 158 N N 0.320 119.009 118.700 -0.018 0.000 2.314 158 N HA 0.084 4.822 4.740 -0.003 0.000 0.200 158 N C 1.352 176.910 175.510 0.079 0.000 1.135 158 N CA -0.271 52.801 53.050 0.036 0.000 0.835 158 N CB -0.435 38.056 38.487 0.007 0.000 0.989 158 N HN 0.441 nan 8.380 nan 0.000 0.478 159 L N 0.989 122.200 121.223 -0.019 0.000 1.989 159 L HA -0.159 4.179 4.340 -0.003 0.000 0.211 159 L C 1.739 178.622 176.870 0.023 0.000 1.071 159 L CA 1.947 56.727 54.840 -0.100 0.000 0.749 159 L CB -0.974 40.855 42.059 -0.382 0.000 0.890 159 L HN 0.116 nan 8.230 nan 0.000 0.431 160 D N -1.443 119.053 120.400 0.160 0.000 2.097 160 D HA -0.281 4.357 4.640 -0.003 0.000 0.195 160 D C 2.106 178.569 176.300 0.271 0.000 0.989 160 D CA 1.371 55.578 54.000 0.346 0.000 0.827 160 D CB -0.301 40.759 40.800 0.434 0.000 0.966 160 D HN 0.386 nan 8.370 nan 0.000 0.456 161 F N 0.583 120.599 119.950 0.110 0.000 2.095 161 F HA -0.141 4.385 4.527 -0.002 0.000 0.298 161 F C 2.092 177.934 175.800 0.069 0.000 1.104 161 F CA 1.417 59.464 58.000 0.078 0.000 1.232 161 F CB -0.177 38.851 39.000 0.048 0.000 0.987 161 F HN 0.001 nan 8.300 nan 0.000 0.475 162 I N -0.381 120.302 120.570 0.189 0.000 2.193 162 I HA -0.290 3.878 4.170 -0.003 0.000 0.240 162 I C 2.321 178.451 176.117 0.021 0.000 1.084 162 I CA 1.025 62.379 61.300 0.090 0.000 1.365 162 I CB -0.570 37.501 38.000 0.118 0.000 1.064 162 I HN 0.117 nan 8.210 nan 0.000 0.410 163 L N 0.256 121.515 121.223 0.060 0.000 2.021 163 L HA -0.268 4.070 4.340 -0.003 0.000 0.215 163 L C 2.783 179.725 176.870 0.120 0.000 1.074 163 L CA 1.437 56.338 54.840 0.102 0.000 0.760 163 L CB -0.704 41.443 42.059 0.146 0.000 0.889 163 L HN 0.236 nan 8.230 nan 0.000 0.433 164 R N -0.875 119.685 120.500 0.098 0.000 2.090 164 R HA -0.046 4.292 4.340 -0.003 0.000 0.228 164 R C 2.497 178.733 176.300 -0.107 0.000 1.110 164 R CA 1.152 57.258 56.100 0.011 0.000 0.973 164 R CB -0.907 29.385 30.300 -0.013 0.000 0.869 164 R HN 0.258 nan 8.270 nan 0.000 0.440 165 S N 1.044 116.607 115.700 -0.227 0.000 2.370 165 S HA -0.099 4.369 4.470 -0.003 0.000 0.226 165 S C 1.537 176.072 174.600 -0.107 0.000 1.033 165 S CA 1.325 59.376 58.200 -0.249 0.000 1.011 165 S CB 0.076 63.056 63.200 -0.366 0.000 0.852 165 S HN 0.274 nan 8.310 nan 0.000 0.457 166 K N -0.120 120.245 120.400 -0.057 0.000 2.487 166 K HA 0.144 4.462 4.320 -0.003 0.000 0.192 166 K C 1.146 177.743 176.600 -0.004 0.000 1.027 166 K CA 0.520 56.795 56.287 -0.019 0.000 1.054 166 K CB -0.051 32.449 32.500 0.000 0.000 0.824 166 K HN 0.486 nan 8.250 nan 0.000 0.510 167 G N 1.411 110.209 108.800 -0.003 0.000 2.143 167 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.248 167 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.248 167 G C 0.068 174.995 174.900 0.044 0.000 0.991 167 G CA -0.066 45.039 45.100 0.008 0.000 0.689 167 G HN 0.130 nan 8.290 nan 0.000 0.522 168 V N 1.720 121.687 119.914 0.088 0.000 2.455 168 V HA 0.394 4.512 4.120 -0.003 0.000 0.273 168 V C 1.119 177.363 176.094 0.250 0.000 1.045 168 V CA 0.720 63.099 62.300 0.132 0.000 0.976 168 V CB 1.466 33.357 31.823 0.113 0.000 0.993 168 V HN 0.538 nan 8.190 nan 0.000 0.475 169 D N 1.992 122.504 120.400 0.186 0.000 2.433 169 D HA 0.072 4.710 4.640 -0.003 0.000 0.211 169 D C 0.377 176.839 176.300 0.270 0.000 1.114 169 D CA -0.020 54.100 54.000 0.200 0.000 0.837 169 D CB 0.666 41.488 40.800 0.037 0.000 0.984 169 D HN 0.449 nan 8.370 nan 0.000 0.505 170 T N 1.371 116.057 114.554 0.219 0.000 2.928 170 T HA 0.548 4.896 4.350 -0.003 0.000 0.296 170 T C -0.330 174.427 174.700 0.095 0.000 1.000 170 T CA -0.781 61.412 62.100 0.156 0.000 0.989 170 T CB 1.589 70.510 68.868 0.088 0.000 1.005 170 T HN 0.214 nan 8.240 nan 0.000 0.442 171 I N 0.079 120.686 120.570 0.061 0.000 2.545 171 I HA 0.856 5.024 4.170 -0.003 0.000 0.292 171 I C -1.134 174.975 176.117 -0.012 0.000 1.040 171 I CA -1.270 60.017 61.300 -0.021 0.000 1.068 171 I CB 1.885 39.811 38.000 -0.124 0.000 1.251 171 I HN 0.222 nan 8.210 nan 0.000 0.424 172 V N 6.870 126.767 119.914 -0.029 0.000 2.347 172 V HA 0.452 4.570 4.120 -0.003 0.000 0.280 172 V C 0.114 176.184 176.094 -0.040 0.000 1.021 172 V CA -0.417 61.868 62.300 -0.025 0.000 0.847 172 V CB 1.458 33.269 31.823 -0.020 0.000 0.990 172 V HN 0.571 nan 8.190 nan 0.000 0.444 173 L N 4.555 125.754 121.223 -0.040 0.000 2.317 173 L HA 0.917 5.255 4.340 -0.003 0.000 0.281 173 L C 0.606 177.472 176.870 -0.008 0.000 1.024 173 L CA -0.179 54.636 54.840 -0.042 0.000 0.810 173 L CB 1.847 43.860 42.059 -0.076 0.000 1.240 173 L HN 0.761 nan 8.230 nan 0.000 0.427 174 G N 0.424 109.244 108.800 0.035 0.000 2.694 174 G HA2 0.798 4.756 3.960 -0.003 0.000 0.290 174 G HA3 0.798 4.756 3.960 -0.003 0.000 0.290 174 G C -0.636 174.327 174.900 0.106 0.000 1.386 174 G CA -0.115 45.038 45.100 0.089 0.000 0.872 174 G HN 0.955 nan 8.290 nan 0.000 0.475 175 G N -1.391 107.343 108.800 -0.111 0.000 2.250 175 G HA2 0.379 4.337 3.960 -0.003 0.000 0.252 175 G HA3 0.379 4.337 3.960 -0.003 0.000 0.252 175 G C -1.428 173.042 174.900 -0.717 0.000 1.325 175 G CA -0.723 44.055 45.100 -0.536 0.000 1.091 175 G HN 0.913 nan 8.290 nan 0.000 0.476 176 F N 0.084 119.786 119.950 -0.413 0.000 2.546 176 F HA 0.789 5.314 4.527 -0.003 0.000 0.320 176 F C 0.524 176.148 175.800 -0.294 0.000 1.076 176 F CA -0.854 56.840 58.000 -0.512 0.000 0.928 176 F CB 2.090 40.395 39.000 -1.158 0.000 1.189 176 F HN 0.373 nan 8.300 nan 0.000 0.465 177 L N 1.427 122.630 121.223 -0.034 0.000 2.334 177 L HA 0.372 4.710 4.340 -0.003 0.000 0.275 177 L C 1.170 178.033 176.870 -0.011 0.000 1.036 177 L CA -0.458 54.347 54.840 -0.060 0.000 0.807 177 L CB 1.634 43.694 42.059 0.001 0.000 1.231 177 L HN 0.732 nan 8.230 nan 0.000 0.438 178 T N 0.246 114.802 114.554 0.003 0.000 2.685 178 T HA -0.174 4.174 4.350 -0.003 0.000 0.268 178 T C 1.249 176.012 174.700 0.105 0.000 1.034 178 T CA 2.123 64.264 62.100 0.070 0.000 1.149 178 T CB -0.271 68.621 68.868 0.039 0.000 0.860 178 T HN 0.745 nan 8.240 nan 0.000 0.449 179 N N -0.546 118.185 118.700 0.052 0.000 2.203 179 N HA 0.155 4.893 4.740 -0.003 0.000 0.207 179 N C 1.024 176.564 175.510 0.049 0.000 1.130 179 N CA -0.094 52.987 53.050 0.052 0.000 0.861 179 N CB -0.394 38.102 38.487 0.015 0.000 1.005 179 N HN 0.443 nan 8.380 nan 0.000 0.507 180 C N -0.609 118.719 119.300 0.047 0.000 3.242 180 C HA 0.306 4.764 4.460 -0.003 0.000 0.121 180 C C 2.313 177.320 174.990 0.029 0.000 2.619 180 C CA 0.344 59.386 59.018 0.040 0.000 0.936 180 C CB 0.012 27.786 27.740 0.057 0.000 1.552 180 C HN 0.490 nan 8.230 nan 0.000 0.649 181 C N 1.563 120.882 119.300 0.033 0.000 2.450 181 C HA 0.050 4.508 4.460 -0.003 0.000 0.279 181 C C 2.506 177.496 174.990 -0.001 0.000 1.335 181 C CA 1.001 60.030 59.018 0.018 0.000 1.749 181 C CB -1.423 26.335 27.740 0.030 0.000 1.963 181 C HN 0.629 nan 8.230 nan 0.000 0.501 182 V N 1.069 120.983 119.914 0.001 0.000 2.270 182 V HA -0.203 3.915 4.120 -0.003 0.000 0.245 182 V C 2.589 178.647 176.094 -0.059 0.000 1.043 182 V CA 1.888 64.174 62.300 -0.022 0.000 1.014 182 V CB -0.729 31.104 31.823 0.017 0.000 0.645 182 V HN 0.548 nan 8.190 nan 0.000 0.447 183 E N 0.165 120.361 120.200 -0.007 0.000 2.058 183 E HA -0.195 4.153 4.350 -0.003 0.000 0.194 183 E C 2.477 179.003 176.600 -0.125 0.000 0.997 183 E CA 1.739 58.110 56.400 -0.048 0.000 0.801 183 E CB -0.183 29.539 29.700 0.036 0.000 0.746 183 E HN 0.524 nan 8.360 nan 0.000 0.450 184 S N 0.041 115.701 115.700 -0.067 0.000 2.368 184 S HA -0.115 4.352 4.470 -0.003 0.000 0.225 184 S C 2.103 176.695 174.600 -0.015 0.000 1.030 184 S CA 1.436 59.601 58.200 -0.058 0.000 0.999 184 S CB -0.235 62.958 63.200 -0.013 0.000 0.844 184 S HN 0.279 nan 8.310 nan 0.000 0.459 185 T N 2.393 116.959 114.554 0.020 0.000 2.777 185 T HA -0.023 4.325 4.350 -0.003 0.000 0.266 185 T C 1.795 176.581 174.700 0.143 0.000 1.040 185 T CA 1.275 63.456 62.100 0.135 0.000 1.141 185 T CB -0.303 68.585 68.868 0.033 0.000 0.868 185 T HN 0.379 nan 8.240 nan 0.000 0.444 186 M N 0.994 120.581 119.600 -0.022 0.000 2.082 186 M HA -0.194 4.284 4.480 -0.003 0.000 0.258 186 M C 2.346 178.605 176.300 -0.069 0.000 1.069 186 M CA 1.771 57.024 55.300 -0.077 0.000 1.102 186 M CB -0.127 32.317 32.600 -0.261 0.000 1.336 186 M HN 0.068 nan 8.290 nan 0.000 0.404 187 R N -0.694 119.661 120.500 -0.243 0.000 2.083 187 R HA -0.118 4.220 4.340 -0.003 0.000 0.237 187 R C 2.088 178.353 176.300 -0.058 0.000 1.137 187 R CA 2.210 58.075 56.100 -0.390 0.000 0.951 187 R CB -0.742 29.180 30.300 -0.630 0.000 0.851 187 R HN 0.459 nan 8.270 nan 0.000 0.434 188 T N -0.350 114.163 114.554 -0.068 0.000 2.857 188 T HA -0.046 4.302 4.350 -0.003 0.000 0.266 188 T C 1.882 176.396 174.700 -0.309 0.000 1.048 188 T CA 1.166 63.180 62.100 -0.144 0.000 1.139 188 T CB -0.450 68.332 68.868 -0.144 0.000 0.874 188 T HN 0.525 nan 8.240 nan 0.000 0.455 189 G N 0.441 109.078 108.800 -0.272 0.000 2.556 189 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.220 189 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.220 189 G C 1.357 176.353 174.900 0.160 0.000 1.156 189 G CA 1.182 46.234 45.100 -0.080 0.000 0.766 189 G HN 0.541 nan 8.290 nan 0.000 0.583 190 Y N 1.433 121.770 120.300 0.061 0.000 2.200 190 Y HA -0.043 4.505 4.550 -0.004 0.000 0.290 190 Y C 2.845 178.780 175.900 0.059 0.000 1.137 190 Y CA 1.932 60.101 58.100 0.116 0.000 1.163 190 Y CB 0.067 38.681 38.460 0.256 0.000 0.988 190 Y HN 0.190 nan 8.280 nan 0.000 0.518 191 E N 0.260 120.515 120.200 0.091 0.000 2.204 191 E HA -0.150 4.198 4.350 -0.003 0.000 0.194 191 E C 1.736 178.270 176.600 -0.110 0.000 0.989 191 E CA 1.032 57.422 56.400 -0.017 0.000 0.824 191 E CB -0.182 29.529 29.700 0.018 0.000 0.756 191 E HN 0.563 nan 8.360 nan 0.000 0.477 192 R N -0.602 119.826 120.500 -0.120 0.000 2.359 192 R HA 0.137 4.475 4.340 -0.003 0.000 0.231 192 R C 1.035 177.155 176.300 -0.301 0.000 0.913 192 R CA 0.521 56.525 56.100 -0.161 0.000 1.075 192 R CB 0.666 30.900 30.300 -0.110 0.000 1.087 192 R HN 0.213 nan 8.270 nan 0.000 0.515 193 G N 0.761 109.402 108.800 -0.264 0.000 2.194 193 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.236 193 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.236 193 G C 0.103 174.820 174.900 -0.305 0.000 0.987 193 G CA -0.477 44.429 45.100 -0.324 0.000 0.635 193 G HN 0.185 nan 8.290 nan 0.000 0.520 194 F N 1.152 121.061 119.950 -0.069 0.000 2.553 194 F HA 0.410 4.935 4.527 -0.003 0.000 0.356 194 F C 1.369 177.175 175.800 0.010 0.000 1.142 194 F CA 0.074 58.068 58.000 -0.010 0.000 1.322 194 F CB 0.533 39.556 39.000 0.038 0.000 1.126 194 F HN 0.099 nan 8.300 nan 0.000 0.599 195 R N 2.595 123.222 120.500 0.211 0.000 2.272 195 R HA 0.405 4.743 4.340 -0.003 0.000 0.334 195 R C -1.551 174.853 176.300 0.172 0.000 1.117 195 R CA -0.277 55.916 56.100 0.156 0.000 0.966 195 R CB 0.095 30.454 30.300 0.099 0.000 1.049 195 R HN 0.521 nan 8.270 nan 0.000 0.477 196 V N 7.158 127.179 119.914 0.180 0.000 2.465 196 V HA 0.310 4.428 4.120 -0.003 0.000 0.279 196 V C 0.394 176.527 176.094 0.065 0.000 1.045 196 V CA -0.426 61.946 62.300 0.120 0.000 0.938 196 V CB 1.430 33.326 31.823 0.121 0.000 0.986 196 V HN 0.686 nan 8.190 nan 0.000 0.467 197 I N 4.384 124.971 120.570 0.028 0.000 2.406 197 I HA 0.422 4.590 4.170 -0.003 0.000 0.290 197 I C 0.155 176.257 176.117 -0.026 0.000 0.999 197 I CA -0.292 61.014 61.300 0.010 0.000 1.124 197 I CB 2.251 40.264 38.000 0.021 0.000 1.289 197 I HN 0.695 nan 8.210 nan 0.000 0.441 198 T N 4.577 119.107 114.554 -0.040 0.000 2.771 198 T HA 0.582 4.930 4.350 -0.003 0.000 0.281 198 T C -0.368 174.365 174.700 0.055 0.000 0.982 198 T CA -0.742 61.320 62.100 -0.063 0.000 0.978 198 T CB 1.165 69.857 68.868 -0.292 0.000 0.930 198 T HN 0.311 nan 8.240 nan 0.000 0.447 199 L N 4.482 125.742 121.223 0.061 0.000 2.334 199 L HA 0.226 4.564 4.340 -0.003 0.000 0.286 199 L C 2.040 178.978 176.870 0.112 0.000 1.108 199 L CA -0.619 54.264 54.840 0.072 0.000 0.875 199 L CB 0.368 42.456 42.059 0.047 0.000 1.246 199 L HN 1.022 nan 8.230 nan 0.000 0.439 200 T N -2.537 112.086 114.554 0.116 0.000 2.881 200 T HA -0.152 4.195 4.350 -0.003 0.000 0.270 200 T C 0.987 175.741 174.700 0.091 0.000 1.068 200 T CA 1.209 63.370 62.100 0.103 0.000 1.131 200 T CB -0.179 68.722 68.868 0.055 0.000 0.871 200 T HN 0.651 nan 8.240 nan 0.000 0.479 201 D N -0.690 119.757 120.400 0.077 0.000 2.424 201 D HA 0.153 4.791 4.640 -0.003 0.000 0.220 201 D C 0.402 176.731 176.300 0.048 0.000 1.150 201 D CA -0.670 53.371 54.000 0.068 0.000 0.831 201 D CB -0.952 39.877 40.800 0.048 0.000 0.981 201 D HN 0.459 nan 8.370 nan 0.000 0.500 202 C N 1.049 120.380 119.300 0.052 0.000 2.741 202 C HA 0.498 4.955 4.460 -0.003 0.000 0.267 202 C C 0.236 175.218 174.990 -0.014 0.000 1.549 202 C CA -0.660 58.383 59.018 0.041 0.000 1.772 202 C CB -0.905 26.873 27.740 0.064 0.000 2.962 202 C HN 0.341 nan 8.230 nan 0.000 0.514 203 V N -1.647 118.246 119.914 -0.036 0.000 3.078 203 V HA 1.052 5.170 4.120 -0.003 0.000 0.311 203 V C -0.517 175.473 176.094 -0.172 0.000 1.138 203 V CA -0.600 61.618 62.300 -0.136 0.000 1.007 203 V CB 1.675 33.518 31.823 0.033 0.000 1.045 203 V HN 0.269 nan 8.190 nan 0.000 0.432 204 A N 1.574 124.170 122.820 -0.373 0.000 2.556 204 A HA 1.101 5.418 4.320 -0.003 0.000 0.294 204 A C -0.358 177.150 177.584 -0.127 0.000 1.091 204 A CA -0.247 51.610 52.037 -0.300 0.000 0.704 204 A CB 1.742 20.497 19.000 -0.408 0.000 1.300 204 A HN 2.591 nan 8.150 nan 0.000 0.406 205 A N -0.540 122.251 122.820 -0.048 0.000 2.564 205 A HA 0.754 5.072 4.320 -0.003 0.000 0.288 205 A C 0.815 178.405 177.584 0.010 0.000 1.164 205 A CA 0.348 52.394 52.037 0.014 0.000 0.712 205 A CB 0.282 19.323 19.000 0.069 0.000 1.303 205 A HN 1.787 nan 8.150 nan 0.000 0.418 206 T N -1.631 112.944 114.554 0.034 0.000 3.055 206 T HA 0.239 4.587 4.350 -0.003 0.000 0.265 206 T C 0.745 175.445 174.700 -0.000 0.000 1.111 206 T CA 1.140 63.259 62.100 0.033 0.000 1.118 206 T CB -0.545 68.358 68.868 0.058 0.000 0.909 206 T HN 1.795 nan 8.240 nan 0.000 0.501 207 S N -0.584 115.111 115.700 -0.008 0.000 2.546 207 S HA 0.475 4.943 4.470 -0.003 0.000 0.274 207 S C 0.403 174.981 174.600 -0.037 0.000 1.121 207 S CA -0.788 57.394 58.200 -0.030 0.000 0.887 207 S CB 2.285 65.475 63.200 -0.017 0.000 1.094 207 S HN -0.012 nan 8.310 nan 0.000 0.474 208 Q N 1.607 121.356 119.800 -0.084 0.000 2.124 208 Q HA 0.016 4.354 4.340 -0.003 0.000 0.202 208 Q C 2.200 178.183 176.000 -0.029 0.000 0.977 208 Q CA 2.782 58.526 55.803 -0.097 0.000 0.850 208 Q CB -0.785 27.837 28.738 -0.193 0.000 0.901 208 Q HN 0.982 nan 8.270 nan 0.000 0.429 209 E N 0.801 120.974 120.200 -0.045 0.000 2.028 209 E HA -0.226 4.122 4.350 -0.003 0.000 0.191 209 E C 1.781 178.345 176.600 -0.060 0.000 0.988 209 E CA 1.455 57.825 56.400 -0.050 0.000 0.799 209 E CB -0.878 28.800 29.700 -0.037 0.000 0.755 209 E HN 0.717 nan 8.360 nan 0.000 0.447 210 E N -0.730 119.450 120.200 -0.034 0.000 2.070 210 E HA -0.247 4.101 4.350 -0.003 0.000 0.197 210 E C 2.179 178.734 176.600 -0.076 0.000 1.004 210 E CA 1.533 57.910 56.400 -0.039 0.000 0.805 210 E CB -0.331 29.366 29.700 -0.005 0.000 0.744 210 E HN 0.807 nan 8.360 nan 0.000 0.451 211 H N 0.996 119.981 119.070 -0.141 0.000 2.290 211 H HA -0.100 4.453 4.556 -0.004 0.000 0.298 211 H C 1.903 177.079 175.328 -0.253 0.000 1.087 211 H CA 2.161 58.099 56.048 -0.183 0.000 1.291 211 H CB 0.068 29.739 29.762 -0.153 0.000 1.369 211 H HN 0.030 nan 8.280 nan 0.000 0.492 212 N N 0.473 119.067 118.700 -0.177 0.000 2.084 212 N HA -0.150 4.588 4.740 -0.003 0.000 0.190 212 N C 1.605 176.849 175.510 -0.443 0.000 1.030 212 N CA 1.219 54.099 53.050 -0.283 0.000 0.849 212 N CB -0.512 37.883 38.487 -0.153 0.000 1.012 212 N HN 0.444 nan 8.380 nan 0.000 0.423 213 N N 1.398 119.842 118.700 -0.426 0.000 2.061 213 N HA -0.113 4.625 4.740 -0.003 0.000 0.193 213 N C 1.689 176.846 175.510 -0.589 0.000 1.030 213 N CA 1.393 54.054 53.050 -0.648 0.000 0.856 213 N CB -0.639 37.640 38.487 -0.346 0.000 1.023 213 N HN 0.263 nan 8.380 nan 0.000 0.424 214 A N 1.100 123.673 122.820 -0.412 0.000 1.908 214 A HA -0.113 4.204 4.320 -0.003 0.000 0.218 214 A C 2.359 179.544 177.584 -0.665 0.000 1.181 214 A CA 1.174 52.980 52.037 -0.385 0.000 0.627 214 A CB -0.763 18.026 19.000 -0.351 0.000 0.818 214 A HN 0.263 nan 8.150 nan 0.000 0.445 215 I N -0.684 119.351 120.570 -0.891 0.000 2.252 215 I HA -0.191 3.977 4.170 -0.003 0.000 0.245 215 I C 2.660 178.503 176.117 -0.455 0.000 1.102 215 I CA 1.406 62.134 61.300 -0.953 0.000 1.385 215 I CB -0.186 37.340 38.000 -0.790 0.000 1.064 215 I HN 0.235 nan 8.210 nan 0.000 0.414 216 S N -0.437 115.012 115.700 -0.419 0.000 2.362 216 S HA -0.084 4.384 4.470 -0.003 0.000 0.221 216 S C 1.796 176.391 174.600 -0.008 0.000 1.032 216 S CA 1.119 59.170 58.200 -0.247 0.000 0.973 216 S CB -0.113 62.852 63.200 -0.393 0.000 0.849 216 S HN 0.320 nan 8.310 nan 0.000 0.465 217 Y N 1.253 121.518 120.300 -0.059 0.000 2.396 217 Y HA 0.244 4.792 4.550 -0.003 0.000 0.292 217 Y C 1.958 177.883 175.900 0.042 0.000 1.128 217 Y CA -0.243 57.850 58.100 -0.012 0.000 1.194 217 Y CB -0.753 37.701 38.460 -0.010 0.000 1.124 217 Y HN 0.156 nan 8.280 nan 0.000 0.543 218 D N -0.876 119.665 120.400 0.235 0.000 2.259 218 D HA 0.002 4.640 4.640 -0.003 0.000 0.216 218 D C 2.125 178.690 176.300 0.443 0.000 0.961 218 D CA 0.697 54.894 54.000 0.329 0.000 0.878 218 D CB -0.603 40.385 40.800 0.314 0.000 1.009 218 D HN 0.204 nan 8.370 nan 0.000 0.490 219 F N 1.028 121.024 119.950 0.076 0.000 2.134 219 F HA -0.086 4.439 4.527 -0.003 0.000 0.299 219 F C -0.501 175.319 175.800 0.033 0.000 1.097 219 F CA 0.578 58.613 58.000 0.059 0.000 1.264 219 F CB -1.009 37.986 39.000 -0.007 0.000 1.001 219 F HN 0.052 nan 8.300 nan 0.000 0.479 220 P HA -0.153 nan 4.420 nan 0.000 0.222 220 P C 1.407 178.664 177.300 -0.071 0.000 1.147 220 P CA 1.407 64.542 63.100 0.058 0.000 0.790 220 P CB -0.191 31.538 31.700 0.048 0.000 0.780 221 M N -2.760 116.764 119.600 -0.126 0.000 2.296 221 M HA -0.073 4.405 4.480 -0.003 0.000 0.265 221 M C 0.736 176.462 176.300 -0.956 0.000 1.064 221 M CA 1.775 56.768 55.300 -0.512 0.000 1.109 221 M CB -0.301 31.925 32.600 -0.624 0.000 1.396 221 M HN -0.081 nan 8.290 nan 0.000 0.430 222 F N -1.396 118.333 119.950 -0.367 0.000 2.798 222 F HA 0.208 4.733 4.527 -0.003 0.000 0.328 222 F C 0.767 176.387 175.800 -0.298 0.000 1.098 222 F CA -0.445 57.202 58.000 -0.588 0.000 1.172 222 F CB 0.540 39.334 39.000 -0.343 0.000 1.072 222 F HN -0.045 nan 8.300 nan 0.000 0.555 223 S N -1.217 114.465 115.700 -0.029 0.000 2.643 223 S HA 0.679 5.147 4.470 -0.003 0.000 0.270 223 S C -1.284 173.336 174.600 0.034 0.000 1.166 223 S CA -0.851 57.361 58.200 0.020 0.000 0.815 223 S CB 1.854 65.007 63.200 -0.077 0.000 1.139 223 S HN -0.252 nan 8.310 nan 0.000 0.472 224 V N 2.626 122.567 119.914 0.045 0.000 2.304 224 V HA 0.451 4.569 4.120 -0.003 0.000 0.269 224 V C -2.530 173.596 176.094 0.052 0.000 1.036 224 V CA -1.734 60.595 62.300 0.049 0.000 0.840 224 V CB 0.574 32.426 31.823 0.048 0.000 1.036 224 V HN 0.733 nan 8.190 nan 0.000 0.466 225 P HA 0.384 nan 4.420 nan 0.000 0.276 225 P C -0.583 176.760 177.300 0.072 0.000 1.235 225 P CA 0.038 63.204 63.100 0.109 0.000 0.772 225 P CB 0.608 32.403 31.700 0.158 0.000 0.871 226 M N 1.193 120.833 119.600 0.066 0.000 2.550 226 M HA 0.365 4.843 4.480 -0.003 0.000 0.292 226 M C 0.310 176.638 176.300 0.046 0.000 1.221 226 M CA -0.703 54.625 55.300 0.046 0.000 0.873 226 M CB 2.681 35.302 32.600 0.035 0.000 1.727 226 M HN 0.232 nan 8.290 nan 0.000 0.459 227 T N -1.714 112.861 114.554 0.035 0.000 2.882 227 T HA 0.256 4.604 4.350 -0.003 0.000 0.287 227 T C 1.136 175.852 174.700 0.027 0.000 1.014 227 T CA -0.217 61.902 62.100 0.033 0.000 1.049 227 T CB 0.978 69.862 68.868 0.026 0.000 1.001 227 T HN 0.794 nan 8.240 nan 0.000 0.525 228 S N 1.676 117.391 115.700 0.026 0.000 2.374 228 S HA -0.171 4.297 4.470 -0.003 0.000 0.227 228 S C 2.430 177.038 174.600 0.013 0.000 1.037 228 S CA 0.846 59.056 58.200 0.018 0.000 1.024 228 S CB -1.315 61.895 63.200 0.017 0.000 0.861 228 S HN 1.059 nan 8.310 nan 0.000 0.456 229 A N 2.603 125.432 122.820 0.014 0.000 1.908 229 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 229 A C 1.952 179.542 177.584 0.011 0.000 1.181 229 A CA 1.843 53.887 52.037 0.011 0.000 0.627 229 A CB -0.882 18.125 19.000 0.011 0.000 0.818 229 A HN 0.495 nan 8.150 nan 0.000 0.445 230 D N -0.647 119.761 120.400 0.014 0.000 2.224 230 D HA -0.030 4.608 4.640 -0.003 0.000 0.205 230 D C 1.978 178.286 176.300 0.012 0.000 0.965 230 D CA 1.058 55.066 54.000 0.013 0.000 0.852 230 D CB -0.184 40.626 40.800 0.016 0.000 0.947 230 D HN 0.252 nan 8.370 nan 0.000 0.494 231 V N 0.974 120.896 119.914 0.012 0.000 2.407 231 V HA -0.131 3.987 4.120 -0.003 0.000 0.245 231 V C 2.468 178.565 176.094 0.005 0.000 1.041 231 V CA 0.727 63.032 62.300 0.009 0.000 1.040 231 V CB -0.179 31.649 31.823 0.009 0.000 0.671 231 V HN 0.137 nan 8.190 nan 0.000 0.455 232 I N 0.787 121.359 120.570 0.004 0.000 2.127 232 I HA -0.290 3.878 4.170 -0.003 0.000 0.241 232 I C 2.742 178.860 176.117 0.003 0.000 1.075 232 I CA 1.716 63.017 61.300 0.001 0.000 1.334 232 I CB -0.676 37.325 38.000 0.002 0.000 1.040 232 I HN 0.291 nan 8.210 nan 0.000 0.405 233 A N 0.721 123.544 122.820 0.005 0.000 1.917 233 A HA -0.259 4.058 4.320 -0.003 0.000 0.219 233 A C 2.488 180.075 177.584 0.006 0.000 1.182 233 A CA 2.270 54.310 52.037 0.006 0.000 0.633 233 A CB -0.944 18.060 19.000 0.007 0.000 0.819 233 A HN 0.488 nan 8.150 nan 0.000 0.448 234 A N -0.877 121.947 122.820 0.007 0.000 2.014 234 A HA 0.127 4.445 4.320 -0.003 0.000 0.218 234 A C 2.129 179.716 177.584 0.005 0.000 1.163 234 A CA 1.243 53.284 52.037 0.007 0.000 0.652 234 A CB -0.436 18.570 19.000 0.010 0.000 0.808 234 A HN 0.473 nan 8.150 nan 0.000 0.449 235 L N -0.471 120.754 121.223 0.003 0.000 2.072 235 L HA -0.061 4.277 4.340 -0.003 0.000 0.205 235 L C 1.349 178.220 176.870 0.001 0.000 1.079 235 L CA 0.570 55.410 54.840 0.001 0.000 0.752 235 L CB -0.398 41.660 42.059 -0.003 0.000 0.906 235 L HN 0.420 nan 8.230 nan 0.000 0.436 236 E N 0.000 120.201 120.200 0.001 0.000 2.725 236 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 236 E CA 0.000 56.401 56.400 0.001 0.000 0.976 236 E CB 0.000 29.701 29.700 0.002 0.000 0.812 236 E HN 0.000 nan 8.360 nan 0.000 0.440