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 3huz_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 K N 1.672 122.084 120.400 0.021 0.000 1.799 2 K HA -0.105 4.215 4.320 0.000 0.000 0.215 2 K C 0.782 177.394 176.600 0.019 0.000 1.147 2 K CA 0.914 57.211 56.287 0.017 0.000 1.360 2 K CB -0.385 32.122 32.500 0.012 0.000 0.959 2 K HN 0.618 nan 8.250 nan 0.000 0.292 3 E N 2.607 122.821 120.200 0.024 0.000 2.010 3 E HA -0.231 4.119 4.350 0.000 0.000 0.246 3 E C 0.842 177.450 176.600 0.014 0.000 0.885 3 E CA 0.972 57.389 56.400 0.030 0.000 1.195 3 E CB -1.472 28.253 29.700 0.042 0.000 0.821 3 E HN 0.845 nan 8.360 nan 0.000 0.605 4 V N -1.616 118.301 119.914 0.006 0.000 5.195 4 V HA -0.109 4.011 4.120 0.000 0.000 0.361 4 V C 0.531 176.607 176.094 -0.030 0.000 0.690 4 V CA 0.586 62.875 62.300 -0.018 0.000 1.388 4 V CB -2.367 29.444 31.823 -0.021 0.000 1.652 4 V HN 0.880 nan 8.190 nan 0.000 0.461 5 A N 4.240 127.025 122.820 -0.059 0.000 3.267 5 A HA 0.892 5.212 4.320 0.000 0.000 0.157 5 A C 0.642 178.180 177.584 -0.076 0.000 1.939 5 A CA 0.485 52.472 52.037 -0.083 0.000 1.087 5 A CB 0.434 19.331 19.000 -0.173 0.000 1.824 5 A HN 2.114 nan 8.150 nan 0.000 0.821 6 V N -1.329 118.526 119.914 -0.099 0.000 2.653 6 V HA 0.282 4.402 4.120 0.000 0.000 0.298 6 V C -0.842 175.236 176.094 -0.027 0.000 1.097 6 V CA -0.638 61.633 62.300 -0.047 0.000 0.908 6 V CB 0.877 32.678 31.823 -0.036 0.000 1.024 6 V HN 0.690 nan 8.190 nan 0.000 0.435 7 Y N 2.768 122.977 120.300 -0.152 0.000 2.227 7 Y HA 0.403 4.953 4.550 0.000 0.000 0.405 7 Y C 0.789 176.620 175.900 -0.114 0.000 1.290 7 Y CA 0.766 58.779 58.100 -0.145 0.000 1.892 7 Y CB 0.458 38.849 38.460 -0.115 0.000 1.626 7 Y HN 0.707 nan 8.280 nan 0.000 0.700 8 Q N 0.680 120.444 119.800 -0.060 0.000 3.087 8 Q HA 0.244 4.584 4.340 0.000 0.000 0.202 8 Q C -1.004 174.946 176.000 -0.083 0.000 0.763 8 Q CA -0.002 55.758 55.803 -0.072 0.000 1.023 8 Q CB -0.723 27.957 28.738 -0.096 0.000 1.570 8 Q HN 0.617 nan 8.270 nan 0.000 0.494 9 I N 5.185 125.744 120.570 -0.019 0.000 3.121 9 I HA -0.316 3.854 4.170 0.000 0.000 0.126 9 I C -1.069 175.025 176.117 -0.037 0.000 0.937 9 I CA 0.558 61.848 61.300 -0.016 0.000 2.771 9 I CB -0.407 37.566 38.000 -0.045 0.000 0.913 9 I HN 0.591 nan 8.210 nan 0.000 0.349 10 P HA -0.202 nan 4.420 nan 0.000 0.218 10 P C 1.022 178.297 177.300 -0.043 0.000 1.154 10 P CA 1.920 64.951 63.100 -0.114 0.000 0.872 10 P CB 0.365 32.012 31.700 -0.089 0.000 0.790 11 V N -1.644 118.271 119.914 0.001 0.000 6.972 11 V HA 0.154 4.274 4.120 0.000 0.000 0.271 11 V C 2.219 178.319 176.094 0.010 0.000 1.690 11 V CA -0.510 61.795 62.300 0.008 0.000 0.593 11 V CB -0.668 31.167 31.823 0.019 0.000 1.625 11 V HN -0.234 nan 8.190 nan 0.000 0.356 12 L N 0.787 122.017 121.223 0.013 0.000 2.492 12 L HA 0.159 4.499 4.340 0.000 0.000 0.223 12 L C 0.988 177.862 176.870 0.008 0.000 1.132 12 L CA 0.220 55.064 54.840 0.007 0.000 0.850 12 L CB -0.427 41.635 42.059 0.006 0.000 0.966 12 L HN 0.396 nan 8.230 nan 0.000 0.454 13 S N 0.831 116.544 115.700 0.022 0.000 2.554 13 S HA 0.054 4.524 4.470 0.000 0.000 0.290 13 S C -1.924 172.698 174.600 0.037 0.000 1.309 13 S CA -0.799 57.424 58.200 0.038 0.000 1.047 13 S CB 0.297 63.545 63.200 0.080 0.000 0.828 13 S HN -0.011 nan 8.310 nan 0.000 0.509 14 P HA 0.181 nan 4.420 nan 0.000 0.337 14 P C -0.461 176.876 177.300 0.063 0.000 1.340 14 P CA -0.591 62.519 63.100 0.017 0.000 0.764 14 P CB 0.247 31.943 31.700 -0.007 0.000 1.718 15 S N -1.038 114.683 115.700 0.034 0.000 2.592 15 S HA 0.500 4.970 4.470 0.000 0.000 0.305 15 S C 0.894 175.513 174.600 0.031 0.000 1.118 15 S CA -0.522 57.720 58.200 0.071 0.000 1.075 15 S CB -0.486 62.722 63.200 0.013 0.000 1.107 15 S HN 0.498 nan 8.310 nan 0.000 0.503 16 G N 2.091 110.897 108.800 0.010 0.000 2.572 16 G HA2 0.327 4.287 3.960 0.000 0.000 0.144 16 G HA3 0.327 4.287 3.960 0.000 0.000 0.144 16 G C 0.127 174.877 174.900 -0.250 0.000 1.747 16 G CA -0.428 44.414 45.100 -0.430 0.000 1.007 16 G HN 0.832 nan 8.290 nan 0.000 0.452 17 R N -2.295 117.979 120.500 -0.376 0.000 2.739 17 R HA 0.478 4.818 4.340 0.000 0.000 0.266 17 R C -1.082 175.170 176.300 -0.079 0.000 1.044 17 R CA -0.746 55.283 56.100 -0.118 0.000 0.885 17 R CB 1.295 31.524 30.300 -0.120 0.000 1.260 17 R HN 0.536 nan 8.270 nan 0.000 0.477 18 R N 0.746 121.203 120.500 -0.072 0.000 3.151 18 R HA 0.556 4.896 4.340 0.000 0.000 0.231 18 R C -0.804 175.453 176.300 -0.072 0.000 1.511 18 R CA 0.193 56.221 56.100 -0.120 0.000 1.047 18 R CB 0.756 30.849 30.300 -0.345 0.000 1.565 18 R HN 0.841 nan 8.270 nan 0.000 0.513 19 E N -0.517 119.668 120.200 -0.026 0.000 0.892 19 E HA 0.229 4.579 4.350 0.000 0.000 0.158 19 E C -1.655 175.021 176.600 0.127 0.000 2.358 19 E CA -0.531 55.892 56.400 0.040 0.000 1.382 19 E CB -0.224 29.489 29.700 0.022 0.000 0.918 19 E HN 0.420 nan 8.360 nan 0.000 0.828 20 L N -0.637 120.646 121.223 0.100 0.000 2.151 20 L HA 0.392 4.732 4.340 0.000 0.000 0.342 20 L C 0.732 177.653 176.870 0.085 0.000 1.078 20 L CA 1.217 56.122 54.840 0.109 0.000 1.163 20 L CB -1.009 41.149 42.059 0.165 0.000 0.500 20 L HN 1.443 nan 8.230 nan 0.000 0.096 21 A N 3.174 126.035 122.820 0.069 0.000 2.974 21 A HA 0.084 4.404 4.320 0.000 0.000 0.966 21 A C 1.827 179.446 177.584 0.059 0.000 0.631 21 A CA 3.048 55.119 52.037 0.057 0.000 3.274 21 A CB -1.371 17.660 19.000 0.051 0.000 1.632 21 A HN 2.311 nan 8.150 nan 0.000 0.994 22 A N -0.685 122.169 122.820 0.057 0.000 2.125 22 A HA -0.096 4.224 4.320 0.000 0.000 0.219 22 A C 1.586 179.216 177.584 0.076 0.000 1.156 22 A CA 1.807 53.881 52.037 0.061 0.000 0.671 22 A CB -0.967 18.067 19.000 0.056 0.000 0.794 22 A HN 0.838 nan 8.150 nan 0.000 0.459 23 D N -0.632 119.819 120.400 0.085 0.000 2.218 23 D HA -0.089 4.551 4.640 0.000 0.000 0.204 23 D C 0.888 177.230 176.300 0.070 0.000 0.976 23 D CA 0.552 54.612 54.000 0.099 0.000 0.853 23 D CB -0.174 40.685 40.800 0.098 0.000 0.939 23 D HN 0.278 nan 8.370 nan 0.000 0.481 24 L N 0.268 121.534 121.223 0.071 0.000 2.397 24 L HA 0.306 4.646 4.340 0.000 0.000 0.266 24 L C -2.079 174.822 176.870 0.052 0.000 1.040 24 L CA -2.115 52.760 54.840 0.058 0.000 0.800 24 L CB 0.499 42.594 42.059 0.061 0.000 1.324 24 L HN -0.300 nan 8.230 nan 0.000 0.469 25 P HA -0.122 nan 4.420 nan 0.000 0.172 25 P C -0.653 176.674 177.300 0.044 0.000 0.821 25 P CA 0.687 63.811 63.100 0.041 0.000 1.150 25 P CB -0.184 31.535 31.700 0.032 0.000 1.263 26 A N 3.373 126.224 122.820 0.052 0.000 3.158 26 A HA 0.454 4.774 4.320 0.000 0.000 0.217 26 A C -0.048 177.566 177.584 0.049 0.000 1.469 26 A CA -0.506 51.562 52.037 0.051 0.000 0.885 26 A CB 0.693 19.730 19.000 0.060 0.000 1.662 26 A HN 0.295 nan 8.150 nan 0.000 0.512 27 E N 0.667 120.897 120.200 0.049 0.000 2.044 27 E HA 0.361 4.711 4.350 0.000 0.000 0.282 27 E C -1.095 175.539 176.600 0.057 0.000 1.031 27 E CA -0.348 56.081 56.400 0.048 0.000 0.824 27 E CB 0.376 30.101 29.700 0.042 0.000 1.076 27 E HN 0.436 nan 8.360 nan 0.000 0.395 28 I N 0.857 121.463 120.570 0.060 0.000 2.441 28 I HA 0.217 4.387 4.170 0.000 0.000 0.287 28 I C -0.011 176.150 176.117 0.073 0.000 1.049 28 I CA -0.566 60.776 61.300 0.070 0.000 1.381 28 I CB 0.589 38.632 38.000 0.072 0.000 1.409 28 I HN 0.167 nan 8.210 nan 0.000 0.523 29 N N 6.950 125.701 118.700 0.086 0.000 2.707 29 N HA 0.462 5.202 4.740 0.000 0.000 0.235 29 N C -1.997 173.588 175.510 0.126 0.000 1.028 29 N CA -2.230 50.880 53.050 0.100 0.000 0.906 29 N CB 1.155 39.704 38.487 0.103 0.000 1.131 29 N HN 0.298 nan 8.380 nan 0.000 0.509 30 P HA -0.238 nan 4.420 nan 0.000 0.217 30 P C 0.848 178.262 177.300 0.190 0.000 1.158 30 P CA 1.386 64.569 63.100 0.139 0.000 0.887 30 P CB 0.060 31.825 31.700 0.108 0.000 0.792 31 H N -1.025 118.112 119.070 0.112 0.000 2.422 31 H HA -0.095 4.461 4.556 0.000 0.000 0.298 31 H C 1.827 177.322 175.328 0.279 0.000 1.098 31 H CA 1.297 57.439 56.048 0.156 0.000 1.315 31 H CB -0.828 28.980 29.762 0.076 0.000 1.382 31 H HN 0.037 nan 8.280 nan 0.000 0.523 32 L N -1.014 120.289 121.223 0.134 0.000 2.179 32 L HA -0.039 4.301 4.340 0.000 0.000 0.208 32 L C 1.880 178.801 176.870 0.084 0.000 1.096 32 L CA 0.523 55.411 54.840 0.080 0.000 0.779 32 L CB -0.122 41.999 42.059 0.104 0.000 0.922 32 L HN 0.276 nan 8.230 nan 0.000 0.443 33 L N -0.724 120.574 121.223 0.124 0.000 2.046 33 L HA -0.228 4.112 4.340 0.000 0.000 0.208 33 L C 2.071 179.032 176.870 0.151 0.000 1.077 33 L CA 1.934 56.851 54.840 0.129 0.000 0.747 33 L CB -0.783 41.360 42.059 0.140 0.000 0.896 33 L HN 0.496 nan 8.230 nan 0.000 0.432 34 W N 0.847 122.133 121.300 -0.024 0.000 2.332 34 W HA -0.236 4.425 4.660 0.000 0.000 0.321 34 W C 2.413 178.918 176.519 -0.024 0.000 1.219 34 W CA 2.134 59.462 57.345 -0.029 0.000 1.277 34 W CB -0.354 29.060 29.460 -0.077 0.000 1.161 34 W HN 0.180 nan 8.180 nan 0.000 0.476 35 E N -0.209 119.911 120.200 -0.134 0.000 2.171 35 E HA -0.263 4.087 4.350 0.000 0.000 0.197 35 E C 2.027 178.525 176.600 -0.171 0.000 0.997 35 E CA 1.945 58.131 56.400 -0.357 0.000 0.810 35 E CB -0.451 29.206 29.700 -0.071 0.000 0.738 35 E HN 0.241 nan 8.360 nan 0.000 0.467 36 V N 0.755 120.637 119.914 -0.053 0.000 2.343 36 V HA -0.244 3.876 4.120 0.000 0.000 0.247 36 V C 2.330 178.463 176.094 0.065 0.000 1.051 36 V CA 1.548 63.883 62.300 0.058 0.000 1.036 36 V CB -0.486 31.378 31.823 0.067 0.000 0.654 36 V HN 0.141 nan 8.190 nan 0.000 0.451 37 V N 0.337 120.223 119.914 -0.046 0.000 2.244 37 V HA -0.226 3.894 4.120 0.000 0.000 0.244 37 V C 2.554 178.513 176.094 -0.225 0.000 1.042 37 V CA 2.173 64.427 62.300 -0.078 0.000 1.006 37 V CB -1.059 30.764 31.823 -0.002 0.000 0.641 37 V HN 0.457 nan 8.190 nan 0.000 0.446 38 R N -0.695 119.555 120.500 -0.415 0.000 2.140 38 R HA -0.288 4.052 4.340 0.000 0.000 0.250 38 R C 2.150 178.335 176.300 -0.192 0.000 1.150 38 R CA 2.769 58.621 56.100 -0.413 0.000 0.966 38 R CB -0.668 29.159 30.300 -0.790 0.000 0.869 38 R HN 0.674 nan 8.270 nan 0.000 0.445 39 W N 1.751 122.897 121.300 -0.258 0.000 2.381 39 W HA -0.180 4.480 4.660 0.000 0.000 0.321 39 W C 2.396 178.747 176.519 -0.280 0.000 1.196 39 W CA 1.962 59.146 57.345 -0.268 0.000 1.304 39 W CB -0.865 28.390 29.460 -0.342 0.000 1.166 39 W HN 0.197 nan 8.180 nan 0.000 0.473 40 Q N -0.011 119.574 119.800 -0.357 0.000 2.242 40 Q HA -0.275 4.065 4.340 0.000 0.000 0.211 40 Q C 2.174 177.802 176.000 -0.620 0.000 0.992 40 Q CA 2.384 57.850 55.803 -0.561 0.000 0.889 40 Q CB -0.470 28.153 28.738 -0.191 0.000 0.913 40 Q HN 0.465 nan 8.270 nan 0.000 0.422 41 L N -1.013 119.901 121.223 -0.515 0.000 2.071 41 L HA 0.005 4.345 4.340 0.000 0.000 0.201 41 L C 1.981 178.613 176.870 -0.397 0.000 1.076 41 L CA 0.642 55.194 54.840 -0.480 0.000 0.755 41 L CB -0.405 41.400 42.059 -0.423 0.000 0.915 41 L HN 0.087 nan 8.230 nan 0.000 0.445 42 A N 0.708 123.333 122.820 -0.325 0.000 2.215 42 A HA -0.107 4.213 4.320 0.000 0.000 0.208 42 A C 1.433 178.883 177.584 -0.223 0.000 1.296 42 A CA 0.869 52.761 52.037 -0.240 0.000 0.918 42 A CB -0.761 18.187 19.000 -0.086 0.000 0.806 42 A HN 0.569 nan 8.150 nan 0.000 0.490 43 K N -0.936 119.237 120.400 -0.379 0.000 2.402 43 K HA 0.149 4.469 4.320 0.000 0.000 0.204 43 K C 1.172 177.609 176.600 -0.271 0.000 1.056 43 K CA 0.135 56.205 56.287 -0.362 0.000 1.069 43 K CB 0.251 32.334 32.500 -0.695 0.000 0.888 43 K HN 0.406 nan 8.250 nan 0.000 0.546 44 R N 0.434 120.776 120.500 -0.263 0.000 2.437 44 R HA 0.280 4.620 4.340 0.000 0.000 0.257 44 R C 0.380 176.590 176.300 -0.150 0.000 0.927 44 R CA -0.637 55.344 56.100 -0.199 0.000 1.078 44 R CB 0.134 30.300 30.300 -0.223 0.000 1.161 44 R HN -0.059 nan 8.270 nan 0.000 0.529 45 R N 1.533 121.937 120.500 -0.160 0.000 2.694 45 R HA 0.096 4.436 4.340 0.000 0.000 0.268 45 R C 0.317 176.594 176.300 -0.038 0.000 1.061 45 R CA 0.187 56.196 56.100 -0.152 0.000 1.133 45 R CB 0.628 30.747 30.300 -0.302 0.000 1.020 45 R HN 0.210 nan 8.270 nan 0.000 0.475 46 R N 1.878 122.367 120.500 -0.018 0.000 2.365 46 R HA 0.132 4.472 4.340 0.000 0.000 0.223 46 R C 0.852 177.213 176.300 0.102 0.000 0.899 46 R CA 0.458 56.578 56.100 0.033 0.000 1.059 46 R CB 0.625 30.926 30.300 0.002 0.000 1.086 46 R HN 0.991 nan 8.270 nan 0.000 0.522 47 G N 2.341 111.248 108.800 0.178 0.000 2.473 47 G HA2 -0.346 3.614 3.960 0.000 0.000 0.307 47 G HA3 -0.346 3.614 3.960 0.000 0.000 0.307 47 G C 0.881 175.864 174.900 0.139 0.000 0.937 47 G CA 1.293 46.573 45.100 0.299 0.000 0.947 47 G HN 0.479 nan 8.290 nan 0.000 0.513 48 T N -2.701 111.901 114.554 0.080 0.000 3.055 48 T HA 0.448 4.798 4.350 0.000 0.000 0.265 48 T C 1.611 176.338 174.700 0.045 0.000 1.111 48 T CA 0.873 63.002 62.100 0.048 0.000 1.118 48 T CB 0.174 69.059 68.868 0.028 0.000 0.909 48 T HN 1.563 nan 8.240 nan 0.000 0.501 49 A N 1.595 124.449 122.820 0.057 0.000 2.580 49 A HA 0.441 4.761 4.320 0.000 0.000 0.244 49 A C 0.583 178.194 177.584 0.046 0.000 1.045 49 A CA 0.096 52.162 52.037 0.049 0.000 0.761 49 A CB -0.314 18.722 19.000 0.060 0.000 0.962 49 A HN 0.523 nan 8.150 nan 0.000 0.512 50 S N 1.425 117.146 115.700 0.035 0.000 2.595 50 S HA 0.895 5.365 4.470 0.000 0.000 0.281 50 S C -0.220 174.397 174.600 0.029 0.000 1.117 50 S CA 0.215 58.434 58.200 0.031 0.000 0.873 50 S CB 1.668 64.883 63.200 0.024 0.000 1.108 50 S HN 1.731 nan 8.310 nan 0.000 0.477 51 T N 0.359 114.930 114.554 0.028 0.000 2.681 51 T HA 0.617 4.967 4.350 0.000 0.000 0.296 51 T C -1.582 173.130 174.700 0.020 0.000 1.157 51 T CA -1.001 61.114 62.100 0.025 0.000 1.025 51 T CB 1.217 70.102 68.868 0.027 0.000 1.441 51 T HN 0.601 nan 8.240 nan 0.000 0.504 52 K N 0.596 121.006 120.400 0.016 0.000 2.292 52 K HA 0.601 4.921 4.320 0.000 0.000 0.257 52 K C -0.303 176.296 176.600 -0.002 0.000 0.940 52 K CA -0.674 55.620 56.287 0.012 0.000 0.811 52 K CB 2.071 34.584 32.500 0.022 0.000 1.120 52 K HN 0.700 nan 8.250 nan 0.000 0.428 53 T N 0.723 115.272 114.554 -0.009 0.000 2.828 53 T HA 0.029 4.379 4.350 0.000 0.000 0.290 53 T C 1.368 176.045 174.700 -0.038 0.000 1.019 53 T CA -0.275 61.805 62.100 -0.033 0.000 1.031 53 T CB 0.749 69.598 68.868 -0.032 0.000 1.001 53 T HN 0.561 nan 8.240 nan 0.000 0.531 54 R N 1.130 121.591 120.500 -0.064 0.000 2.388 54 R HA -0.080 4.260 4.340 0.000 0.000 0.233 54 R C 1.409 177.683 176.300 -0.043 0.000 1.156 54 R CA 1.593 57.654 56.100 -0.065 0.000 1.036 54 R CB -0.924 29.327 30.300 -0.082 0.000 0.847 54 R HN 0.766 nan 8.270 nan 0.000 0.483 55 G N -1.286 107.497 108.800 -0.029 0.000 2.945 55 G HA2 0.015 3.975 3.960 0.000 0.000 0.225 55 G HA3 0.015 3.975 3.960 0.000 0.000 0.225 55 G C 0.868 175.768 174.900 0.001 0.000 1.046 55 G CA -0.302 44.789 45.100 -0.014 0.000 0.842 55 G HN 0.315 nan 8.290 nan 0.000 0.543 56 E N 0.150 120.352 120.200 0.003 0.000 2.385 56 E HA 0.171 4.521 4.350 0.000 0.000 0.194 56 E C 0.730 177.347 176.600 0.029 0.000 1.013 56 E CA -0.259 56.149 56.400 0.012 0.000 0.866 56 E CB 0.695 30.401 29.700 0.009 0.000 0.832 56 E HN 0.147 nan 8.360 nan 0.000 0.500 57 V N 1.504 121.442 119.914 0.041 0.000 2.901 57 V HA -0.011 4.109 4.120 0.000 0.000 0.307 57 V C 0.680 176.849 176.094 0.126 0.000 1.084 57 V CA 0.548 62.907 62.300 0.098 0.000 1.184 57 V CB 1.126 33.002 31.823 0.088 0.000 0.941 57 V HN 0.205 nan 8.190 nan 0.000 0.493 58 A N 4.879 127.786 122.820 0.145 0.000 3.258 58 A HA 0.518 4.838 4.320 0.000 0.000 0.275 58 A C -0.465 177.114 177.584 -0.008 0.000 1.452 58 A CA -0.190 51.876 52.037 0.047 0.000 1.120 58 A CB -0.572 18.411 19.000 -0.028 0.000 1.107 58 A HN 0.682 nan 8.150 nan 0.000 0.651 59 Y N -0.876 119.391 120.300 -0.054 0.000 2.567 59 Y HA 0.565 5.115 4.550 0.000 0.000 0.333 59 Y C 1.023 176.881 175.900 -0.070 0.000 1.106 59 Y CA -0.788 57.269 58.100 -0.072 0.000 1.157 59 Y CB 1.428 39.827 38.460 -0.103 0.000 1.277 59 Y HN 0.270 nan 8.280 nan 0.000 0.490 60 S N -0.373 115.371 115.700 0.073 0.000 2.614 60 S HA 0.383 4.853 4.470 0.000 0.000 0.265 60 S C 0.967 175.570 174.600 0.004 0.000 1.303 60 S CA -0.015 58.196 58.200 0.018 0.000 1.000 60 S CB 0.400 63.596 63.200 -0.006 0.000 0.935 60 S HN 0.923 nan 8.310 nan 0.000 0.551 61 G N 1.993 110.786 108.800 -0.011 0.000 3.371 61 G HA2 0.146 4.106 3.960 0.000 0.000 0.248 61 G HA3 0.146 4.106 3.960 0.000 0.000 0.248 61 G C 0.407 175.287 174.900 -0.034 0.000 1.161 61 G CA -0.389 44.695 45.100 -0.026 0.000 0.796 61 G HN 0.668 nan 8.290 nan 0.000 0.539 62 R N 1.120 121.600 120.500 -0.034 0.000 2.537 62 R HA 0.194 4.534 4.340 0.000 0.000 0.280 62 R C 0.663 176.928 176.300 -0.057 0.000 1.058 62 R CA -0.434 55.647 56.100 -0.032 0.000 1.057 62 R CB 0.506 30.793 30.300 -0.021 0.000 0.973 62 R HN 0.215 nan 8.270 nan 0.000 0.438 63 K N 3.493 123.867 120.400 -0.044 0.000 2.414 63 K HA -0.078 4.242 4.320 0.000 0.000 0.272 63 K C 0.895 177.437 176.600 -0.096 0.000 0.993 63 K CA 0.111 56.358 56.287 -0.066 0.000 0.964 63 K CB 0.548 33.034 32.500 -0.023 0.000 0.925 63 K HN 0.710 nan 8.250 nan 0.000 0.487 64 I N 2.466 122.903 120.570 -0.222 0.000 2.584 64 I HA 0.068 4.238 4.170 0.000 0.000 0.255 64 I C -0.302 175.757 176.117 -0.097 0.000 1.145 64 I CA 0.160 61.278 61.300 -0.304 0.000 1.462 64 I CB 0.270 37.881 38.000 -0.649 0.000 1.102 64 I HN 0.572 nan 8.210 nan 0.000 0.433 65 W N -1.319 120.017 121.300 0.060 0.000 3.074 65 W HA 0.327 4.987 4.660 0.000 0.000 0.332 65 W C -2.164 174.386 176.519 0.052 0.000 1.253 65 W CA -1.897 55.482 57.345 0.058 0.000 1.180 65 W CB -1.097 28.408 29.460 0.076 0.000 1.445 65 W HN -0.394 nan 8.180 nan 0.000 0.573 66 P HA -0.352 nan 4.420 nan 0.000 0.220 66 P C 1.238 178.632 177.300 0.156 0.000 1.149 66 P CA 3.891 67.107 63.100 0.193 0.000 0.829 66 P CB 0.268 32.075 31.700 0.178 0.000 0.772 67 Q N -4.546 115.378 119.800 0.207 0.000 2.411 67 Q HA -0.332 4.008 4.340 0.000 0.000 0.149 67 Q C 0.777 176.807 176.000 0.050 0.000 0.722 67 Q CA 2.107 57.982 55.803 0.120 0.000 1.279 67 Q CB -1.674 27.096 28.738 0.055 0.000 1.189 67 Q HN 0.157 nan 8.270 nan 0.000 1.014 68 K N -0.275 120.135 120.400 0.016 0.000 4.324 68 K HA 0.343 4.663 4.320 0.000 0.000 0.228 68 K C 0.119 176.616 176.600 -0.171 0.000 1.063 68 K CA 0.745 56.924 56.287 -0.179 0.000 1.901 68 K CB -0.338 31.953 32.500 -0.348 0.000 2.896 68 K HN 0.422 nan 8.250 nan 0.000 0.708 69 H N 0.589 119.685 119.070 0.043 0.000 3.133 69 H HA -0.004 4.552 4.556 0.000 0.000 0.280 69 H C 0.686 176.022 175.328 0.013 0.000 1.073 69 H CA 1.011 57.074 56.048 0.025 0.000 1.235 69 H CB -1.273 28.498 29.762 0.016 0.000 1.287 69 H HN 0.459 nan 8.280 nan 0.000 0.695 70 T N -4.742 109.861 114.554 0.083 0.000 3.067 70 T HA 0.161 4.511 4.350 0.000 0.000 0.261 70 T C 2.202 176.877 174.700 -0.042 0.000 1.110 70 T CA 0.400 62.505 62.100 0.007 0.000 1.113 70 T CB 0.051 68.901 68.868 -0.031 0.000 0.917 70 T HN 0.573 nan 8.240 nan 0.000 0.499 71 G N 1.924 110.722 108.800 -0.004 0.000 2.320 71 G HA2 -0.298 3.662 3.960 0.000 0.000 0.242 71 G HA3 -0.298 3.662 3.960 0.000 0.000 0.242 71 G C 0.799 175.685 174.900 -0.024 0.000 1.033 71 G CA 0.211 45.301 45.100 -0.017 0.000 0.620 71 G HN 0.582 nan 8.290 nan 0.000 0.517 72 R N 0.857 121.316 120.500 -0.067 0.000 2.847 72 R HA 0.667 5.007 4.340 0.000 0.000 0.157 72 R C 0.760 177.161 176.300 0.168 0.000 0.803 72 R CA 0.527 56.612 56.100 -0.025 0.000 1.442 72 R CB -0.678 29.378 30.300 -0.407 0.000 0.748 72 R HN 0.976 nan 8.270 nan 0.000 0.554 73 A N 0.955 124.010 122.820 0.392 0.000 2.350 73 A HA 0.420 4.740 4.320 0.000 0.000 0.324 73 A C -0.427 177.192 177.584 0.059 0.000 1.118 73 A CA -0.862 51.266 52.037 0.152 0.000 0.783 73 A CB 0.719 19.713 19.000 -0.010 0.000 1.236 73 A HN 0.602 nan 8.150 nan 0.000 0.457 74 R N 2.169 122.620 120.500 -0.082 0.000 2.500 74 R HA 0.180 4.520 4.340 0.000 0.000 0.281 74 R C -0.840 175.236 176.300 -0.374 0.000 0.953 74 R CA 0.683 56.709 56.100 -0.123 0.000 1.108 74 R CB -0.100 30.131 30.300 -0.114 0.000 0.901 74 R HN 0.700 nan 8.270 nan 0.000 0.410 75 H N 0.485 119.477 119.070 -0.130 0.000 3.037 75 H HA 0.368 4.924 4.556 0.000 0.000 0.355 75 H C 0.071 175.287 175.328 -0.187 0.000 1.263 75 H CA -0.229 55.697 56.048 -0.203 0.000 1.129 75 H CB 2.119 31.628 29.762 -0.421 0.000 1.861 75 H HN 0.736 nan 8.280 nan 0.000 0.546 76 G N 0.190 109.030 108.800 0.067 0.000 3.198 76 G HA2 0.124 4.084 3.960 0.000 0.000 0.203 76 G HA3 0.124 4.084 3.960 0.000 0.000 0.203 76 G C -0.411 174.403 174.900 -0.143 0.000 1.950 76 G CA -0.112 44.964 45.100 -0.040 0.000 0.798 76 G HN 0.623 nan 8.290 nan 0.000 0.720 77 D N 0.589 120.905 120.400 -0.139 0.000 2.217 77 D HA 0.184 4.824 4.640 0.000 0.000 0.248 77 D C 1.516 177.581 176.300 -0.392 0.000 1.008 77 D CA -0.869 52.999 54.000 -0.220 0.000 0.914 77 D CB 1.361 42.086 40.800 -0.124 0.000 1.182 77 D HN 0.332 nan 8.370 nan 0.000 0.451 78 I N -1.244 118.976 120.570 -0.582 0.000 3.454 78 I HA 0.103 4.273 4.170 0.000 0.000 0.297 78 I C 1.218 176.897 176.117 -0.730 0.000 1.298 78 I CA 0.295 61.010 61.300 -0.976 0.000 1.297 78 I CB -1.780 35.753 38.000 -0.777 0.000 1.017 78 I HN 0.489 nan 8.210 nan 0.000 0.528 79 G N 0.901 109.449 108.800 -0.420 0.000 2.539 79 G HA2 0.254 4.214 3.960 0.000 0.000 0.215 79 G HA3 0.254 4.214 3.960 0.000 0.000 0.215 79 G C 0.980 175.784 174.900 -0.161 0.000 1.141 79 G CA 0.382 45.294 45.100 -0.313 0.000 0.806 79 G HN 0.649 nan 8.290 nan 0.000 0.533 80 A N 1.433 124.219 122.820 -0.058 0.000 2.642 80 A HA 0.216 4.536 4.320 0.000 0.000 0.228 80 A C -0.769 176.818 177.584 0.005 0.000 1.045 80 A CA 0.201 52.259 52.037 0.034 0.000 0.760 80 A CB 0.211 19.326 19.000 0.191 0.000 0.958 80 A HN 0.239 nan 8.150 nan 0.000 0.505 81 P HA 0.083 nan 4.420 nan 0.000 0.259 81 P C 0.370 177.637 177.300 -0.055 0.000 1.480 81 P CA 0.648 63.714 63.100 -0.058 0.000 0.842 81 P CB -0.464 31.181 31.700 -0.091 0.000 1.513 82 I N -7.554 112.981 120.570 -0.060 0.000 4.338 82 I HA 0.357 4.527 4.170 0.000 0.000 0.329 82 I C 0.451 176.439 176.117 -0.216 0.000 1.378 82 I CA -0.352 60.870 61.300 -0.130 0.000 1.170 82 I CB -0.171 37.733 38.000 -0.159 0.000 1.206 82 I HN -0.339 nan 8.210 nan 0.000 0.432 83 F N 1.413 121.270 119.950 -0.155 0.000 2.713 83 F HA 0.377 4.904 4.527 0.000 0.000 0.294 83 F C 1.319 177.026 175.800 -0.155 0.000 1.152 83 F CA 0.006 57.889 58.000 -0.195 0.000 1.385 83 F CB 0.295 39.116 39.000 -0.298 0.000 0.981 83 F HN -0.059 nan 8.300 nan 0.000 0.514 84 V N 0.344 120.275 119.914 0.029 0.000 0.683 84 V HA -0.460 3.660 4.120 0.000 0.000 0.092 84 V C 2.231 178.329 176.094 0.006 0.000 0.907 84 V CA 1.743 64.056 62.300 0.022 0.000 3.123 84 V CB -1.735 30.115 31.823 0.045 0.000 0.264 84 V HN 0.393 nan 8.190 nan 0.000 0.215 85 G N 1.667 110.475 108.800 0.014 0.000 2.591 85 G HA2 0.120 4.080 3.960 0.000 0.000 0.218 85 G HA3 0.120 4.080 3.960 0.000 0.000 0.218 85 G C 0.737 175.554 174.900 -0.138 0.000 1.113 85 G CA 1.419 46.528 45.100 0.014 0.000 0.740 85 G HN 1.439 nan 8.290 nan 0.000 0.569 86 G N -0.417 108.268 108.800 -0.193 0.000 2.527 86 G HA2 0.444 4.404 3.960 0.000 0.000 0.279 86 G HA3 0.444 4.404 3.960 0.000 0.000 0.279 86 G C 0.605 175.430 174.900 -0.124 0.000 1.374 86 G CA -0.011 44.942 45.100 -0.245 0.000 1.053 86 G HN 0.491 nan 8.290 nan 0.000 0.539 87 G N -2.094 106.642 108.800 -0.107 0.000 2.448 87 G HA2 0.450 4.410 3.960 0.000 0.000 0.285 87 G HA3 0.450 4.410 3.960 0.000 0.000 0.285 87 G C -0.464 174.402 174.900 -0.057 0.000 1.176 87 G CA -0.312 44.751 45.100 -0.063 0.000 0.852 87 G HN 0.727 nan 8.290 nan 0.000 0.530 88 V N 2.332 122.221 119.914 -0.042 0.000 2.649 88 V HA 0.182 4.302 4.120 0.000 0.000 0.292 88 V C 1.318 177.362 176.094 -0.083 0.000 1.055 88 V CA -0.296 61.980 62.300 -0.041 0.000 1.023 88 V CB 1.245 33.063 31.823 -0.010 0.000 0.992 88 V HN 0.579 nan 8.190 nan 0.000 0.480 89 V N 6.120 125.968 119.914 -0.110 0.000 2.270 89 V HA -0.086 4.034 4.120 0.000 0.000 0.218 89 V C 0.845 176.754 176.094 -0.310 0.000 0.997 89 V CA 1.309 63.454 62.300 -0.258 0.000 1.019 89 V CB -0.582 31.104 31.823 -0.228 0.000 0.657 89 V HN 0.760 nan 8.190 nan 0.000 0.470 90 F N 1.803 121.754 119.950 0.002 0.000 2.573 90 F HA 0.532 5.059 4.527 0.000 0.000 0.349 90 F C 0.996 176.800 175.800 0.006 0.000 1.213 90 F CA -0.626 57.376 58.000 0.003 0.000 1.300 90 F CB -0.578 38.424 39.000 0.003 0.000 1.661 90 F HN 0.208 nan 8.300 nan 0.000 0.616 91 G N 2.922 111.801 108.800 0.131 0.000 2.406 91 G HA2 0.303 4.263 3.960 0.000 0.000 0.251 91 G HA3 0.303 4.263 3.960 0.000 0.000 0.251 91 G C -2.341 172.615 174.900 0.094 0.000 1.271 91 G CA -1.161 43.993 45.100 0.091 0.000 0.859 91 G HN 0.166 nan 8.290 nan 0.000 0.540 92 P HA 0.094 nan 4.420 nan 0.000 0.261 92 P C -0.612 176.722 177.300 0.057 0.000 1.183 92 P CA 0.199 63.342 63.100 0.072 0.000 0.761 92 P CB 0.929 32.672 31.700 0.072 0.000 0.785 93 K N 4.731 125.159 120.400 0.046 0.000 2.244 93 K HA 0.329 4.649 4.320 0.000 0.000 0.260 93 K C -2.235 174.374 176.600 0.015 0.000 0.951 93 K CA -2.564 53.742 56.287 0.030 0.000 0.826 93 K CB 1.227 33.743 32.500 0.027 0.000 1.108 93 K HN 0.334 nan 8.250 nan 0.000 0.433 94 P HA -0.117 nan 4.420 nan 0.000 0.235 94 P C -0.500 176.788 177.300 -0.019 0.000 1.080 94 P CA 0.576 63.685 63.100 0.015 0.000 1.096 94 P CB -0.095 31.614 31.700 0.015 0.000 1.085 95 R N 1.525 121.990 120.500 -0.060 0.000 2.943 95 R HA 0.682 5.022 4.340 0.000 0.000 0.246 95 R C -0.737 175.453 176.300 -0.184 0.000 1.201 95 R CA -1.086 54.923 56.100 -0.151 0.000 1.056 95 R CB 0.708 30.855 30.300 -0.255 0.000 1.243 95 R HN 0.069 nan 8.270 nan 0.000 0.498 96 D N -1.249 119.028 120.400 -0.206 0.000 2.163 96 D HA 0.197 4.837 4.640 0.000 0.000 0.248 96 D C -0.516 175.631 176.300 -0.254 0.000 1.035 96 D CA -0.506 53.420 54.000 -0.123 0.000 0.872 96 D CB 0.902 41.672 40.800 -0.049 0.000 1.183 96 D HN 0.520 nan 8.370 nan 0.000 0.445 97 Y N 0.905 121.219 120.300 0.023 0.000 2.558 97 Y HA 0.114 4.664 4.550 0.000 0.000 0.273 97 Y C 1.381 177.366 175.900 0.142 0.000 1.100 97 Y CA 0.120 58.252 58.100 0.052 0.000 1.276 97 Y CB -0.117 38.351 38.460 0.012 0.000 1.196 97 Y HN 0.395 nan 8.280 nan 0.000 0.527 98 S N 1.197 117.029 115.700 0.219 0.000 2.560 98 S HA 0.047 4.517 4.470 0.000 0.000 0.276 98 S C -0.876 173.944 174.600 0.367 0.000 1.350 98 S CA -0.035 58.276 58.200 0.185 0.000 1.024 98 S CB -0.178 63.060 63.200 0.062 0.000 0.864 98 S HN 0.354 nan 8.310 nan 0.000 0.536 99 Y N -2.446 118.001 120.300 0.245 0.000 2.299 99 Y HA 0.457 5.007 4.550 0.000 0.000 0.318 99 Y C -0.295 175.776 175.900 0.285 0.000 1.205 99 Y CA -0.917 57.309 58.100 0.210 0.000 1.106 99 Y CB -0.237 38.323 38.460 0.166 0.000 1.246 99 Y HN 0.852 nan 8.280 nan 0.000 0.415 100 T N 2.576 117.226 114.554 0.161 0.000 2.751 100 T HA 0.307 4.657 4.350 0.000 0.000 0.279 100 T C -0.207 174.372 174.700 -0.201 0.000 0.941 100 T CA -0.260 61.827 62.100 -0.022 0.000 1.192 100 T CB 0.225 69.089 68.868 -0.006 0.000 0.883 100 T HN 0.769 nan 8.240 nan 0.000 0.534 101 L N 5.466 126.298 121.223 -0.653 0.000 2.350 101 L HA 0.490 4.830 4.340 0.000 0.000 0.275 101 L C -2.333 174.244 176.870 -0.488 0.000 1.099 101 L CA -2.145 52.315 54.840 -0.634 0.000 0.808 101 L CB 0.354 41.729 42.059 -1.140 0.000 1.149 101 L HN 0.401 nan 8.230 nan 0.000 0.442 102 P HA -0.056 nan 4.420 nan 0.000 0.253 102 P C -0.240 176.917 177.300 -0.238 0.000 1.159 102 P CA 0.543 63.523 63.100 -0.199 0.000 0.779 102 P CB 0.214 31.840 31.700 -0.124 0.000 0.745 103 K N 2.882 123.159 120.400 -0.205 0.000 2.218 103 K HA -0.213 4.107 4.320 0.000 0.000 0.205 103 K C 1.549 178.061 176.600 -0.146 0.000 1.046 103 K CA 1.425 57.601 56.287 -0.187 0.000 0.933 103 K CB -0.085 32.336 32.500 -0.132 0.000 0.728 103 K HN 0.438 nan 8.250 nan 0.000 0.454 104 K N 0.387 120.717 120.400 -0.116 0.000 2.062 104 K HA -0.053 4.267 4.320 0.000 0.000 0.205 104 K C 2.050 178.601 176.600 -0.082 0.000 1.051 104 K CA 1.009 57.246 56.287 -0.083 0.000 0.941 104 K CB 0.014 32.480 32.500 -0.058 0.000 0.719 104 K HN -0.065 nan 8.250 nan 0.000 0.440 105 V N 1.871 121.726 119.914 -0.099 0.000 2.427 105 V HA -0.205 3.915 4.120 0.000 0.000 0.248 105 V C 2.105 178.137 176.094 -0.103 0.000 1.051 105 V CA 1.523 63.773 62.300 -0.083 0.000 1.048 105 V CB -0.499 31.266 31.823 -0.096 0.000 0.666 105 V HN 0.278 nan 8.190 nan 0.000 0.456 106 R N 0.044 120.443 120.500 -0.169 0.000 2.193 106 R HA -0.127 4.213 4.340 0.000 0.000 0.229 106 R C 2.177 178.416 176.300 -0.103 0.000 1.110 106 R CA 1.037 57.037 56.100 -0.167 0.000 0.988 106 R CB -0.219 29.921 30.300 -0.266 0.000 0.871 106 R HN 0.532 nan 8.270 nan 0.000 0.458 107 K N 0.444 120.783 120.400 -0.100 0.000 2.056 107 K HA 0.019 4.339 4.320 0.000 0.000 0.205 107 K C 1.963 178.531 176.600 -0.055 0.000 1.035 107 K CA 0.371 56.598 56.287 -0.099 0.000 0.955 107 K CB 0.044 32.484 32.500 -0.100 0.000 0.769 107 K HN -0.165 nan 8.250 nan 0.000 0.447 108 K N 0.726 121.112 120.400 -0.025 0.000 2.077 108 K HA -0.185 4.135 4.320 0.000 0.000 0.213 108 K C 2.160 178.783 176.600 0.038 0.000 1.051 108 K CA 1.894 58.191 56.287 0.016 0.000 0.929 108 K CB -1.094 31.418 32.500 0.020 0.000 0.715 108 K HN 0.392 nan 8.250 nan 0.000 0.451 109 G N 2.431 111.245 108.800 0.023 0.000 2.480 109 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 109 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 109 G C 1.452 176.388 174.900 0.060 0.000 1.200 109 G CA 0.725 45.853 45.100 0.047 0.000 0.782 109 G HN 0.238 nan 8.290 nan 0.000 0.554 110 L N 1.353 122.585 121.223 0.015 0.000 1.997 110 L HA -0.164 4.176 4.340 0.000 0.000 0.216 110 L C 2.962 179.886 176.870 0.091 0.000 1.074 110 L CA 2.992 57.828 54.840 -0.008 0.000 0.763 110 L CB -1.323 40.643 42.059 -0.155 0.000 0.890 110 L HN 0.323 nan 8.230 nan 0.000 0.434 111 A N -0.038 122.837 122.820 0.092 0.000 1.835 111 A HA -0.320 4.000 4.320 0.000 0.000 0.215 111 A C 2.402 180.162 177.584 0.293 0.000 1.199 111 A CA 2.188 54.433 52.037 0.347 0.000 0.615 111 A CB -0.847 18.281 19.000 0.214 0.000 0.838 111 A HN 0.572 nan 8.150 nan 0.000 0.444 112 M N -0.386 119.316 119.600 0.169 0.000 2.146 112 M HA -0.286 4.194 4.480 0.000 0.000 0.256 112 M C 2.170 178.555 176.300 0.143 0.000 1.075 112 M CA 1.926 57.306 55.300 0.134 0.000 1.082 112 M CB -0.292 32.370 32.600 0.103 0.000 1.355 112 M HN 0.505 nan 8.290 nan 0.000 0.402 113 A N -0.668 122.250 122.820 0.162 0.000 1.834 113 A HA -0.175 4.145 4.320 0.000 0.000 0.216 113 A C 2.035 179.719 177.584 0.166 0.000 1.203 113 A CA 2.168 54.299 52.037 0.157 0.000 0.621 113 A CB -1.309 17.788 19.000 0.162 0.000 0.841 113 A HN 0.378 nan 8.150 nan 0.000 0.446 114 V N -0.120 119.937 119.914 0.238 0.000 2.287 114 V HA -0.265 3.855 4.120 0.000 0.000 0.248 114 V C 3.090 179.226 176.094 0.070 0.000 1.053 114 V CA 2.138 64.528 62.300 0.151 0.000 1.027 114 V CB -1.201 30.667 31.823 0.076 0.000 0.646 114 V HN 0.662 nan 8.190 nan 0.000 0.447 115 A N 0.116 122.989 122.820 0.087 0.000 1.986 115 A HA -0.337 3.983 4.320 0.000 0.000 0.220 115 A C 1.992 179.615 177.584 0.065 0.000 1.171 115 A CA 2.456 54.532 52.037 0.065 0.000 0.640 115 A CB -0.695 18.359 19.000 0.090 0.000 0.811 115 A HN 0.729 nan 8.150 nan 0.000 0.451 116 D N -0.973 119.475 120.400 0.080 0.000 2.091 116 D HA -0.176 4.464 4.640 0.000 0.000 0.199 116 D C 2.049 178.385 176.300 0.061 0.000 0.980 116 D CA 1.394 55.436 54.000 0.070 0.000 0.831 116 D CB -0.229 40.619 40.800 0.079 0.000 0.987 116 D HN 0.198 nan 8.370 nan 0.000 0.460 117 R N 0.234 120.775 120.500 0.068 0.000 2.170 117 R HA -0.029 4.311 4.340 0.000 0.000 0.242 117 R C 1.970 178.299 176.300 0.048 0.000 1.145 117 R CA 1.590 57.727 56.100 0.062 0.000 0.984 117 R CB -0.862 29.482 30.300 0.074 0.000 0.869 117 R HN 0.301 nan 8.270 nan 0.000 0.455 118 A N -0.062 122.784 122.820 0.043 0.000 1.854 118 A HA -0.100 4.220 4.320 0.000 0.000 0.214 118 A C 2.148 179.748 177.584 0.027 0.000 1.192 118 A CA 1.334 53.389 52.037 0.029 0.000 0.611 118 A CB -0.546 18.468 19.000 0.023 0.000 0.832 118 A HN 0.366 nan 8.150 nan 0.000 0.442 119 R N 0.087 120.607 120.500 0.033 0.000 2.249 119 R HA -0.130 4.210 4.340 0.000 0.000 0.230 119 R C 1.173 177.489 176.300 0.027 0.000 1.121 119 R CA 1.568 57.685 56.100 0.030 0.000 0.997 119 R CB -0.158 30.164 30.300 0.036 0.000 0.867 119 R HN 0.675 nan 8.270 nan 0.000 0.465 120 E N -1.580 118.638 120.200 0.030 0.000 2.474 120 E HA 0.113 4.463 4.350 0.000 0.000 0.194 120 E C 0.809 177.423 176.600 0.022 0.000 1.041 120 E CA 0.388 56.804 56.400 0.028 0.000 0.874 120 E CB 0.777 30.497 29.700 0.034 0.000 0.914 120 E HN 0.550 nan 8.360 nan 0.000 0.498 121 G N 1.660 110.472 108.800 0.020 0.000 2.176 121 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 121 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 121 G C 1.127 176.038 174.900 0.018 0.000 0.979 121 G CA 0.512 45.620 45.100 0.014 0.000 0.641 121 G HN 0.059 nan 8.290 nan 0.000 0.530 122 K N -0.530 119.887 120.400 0.029 0.000 2.243 122 K HA 0.215 4.535 4.320 0.000 0.000 0.201 122 K C 1.452 178.079 176.600 0.046 0.000 1.051 122 K CA 0.220 56.531 56.287 0.040 0.000 0.970 122 K CB -0.257 32.273 32.500 0.050 0.000 0.755 122 K HN 0.639 nan 8.250 nan 0.000 0.465 123 L N 2.116 123.362 121.223 0.040 0.000 2.578 123 L HA 0.032 4.372 4.340 0.000 0.000 0.279 123 L C -0.488 176.395 176.870 0.021 0.000 1.227 123 L CA 0.258 55.120 54.840 0.037 0.000 0.900 123 L CB 0.029 42.101 42.059 0.022 0.000 1.144 123 L HN 0.046 nan 8.230 nan 0.000 0.496 124 L N 6.399 127.641 121.223 0.032 0.000 2.596 124 L HA 0.458 4.798 4.340 0.000 0.000 0.265 124 L C -1.848 175.029 176.870 0.011 0.000 0.962 124 L CA -0.526 54.324 54.840 0.016 0.000 0.891 124 L CB 1.315 43.402 42.059 0.046 0.000 1.248 124 L HN 0.409 nan 8.230 nan 0.000 0.410 125 L N 5.565 126.743 121.223 -0.075 0.000 2.305 125 L HA 0.686 5.026 4.340 0.000 0.000 0.281 125 L C 0.734 177.546 176.870 -0.096 0.000 1.085 125 L CA -0.165 54.602 54.840 -0.120 0.000 0.813 125 L CB 1.126 42.994 42.059 -0.318 0.000 1.157 125 L HN 0.696 nan 8.230 nan 0.000 0.436 126 V N 1.243 121.115 119.914 -0.070 0.000 3.624 126 V HA 0.833 4.953 4.120 0.000 0.000 0.297 126 V C 0.215 176.158 176.094 -0.251 0.000 1.319 126 V CA -0.184 62.063 62.300 -0.088 0.000 0.990 126 V CB 2.096 33.999 31.823 0.133 0.000 1.247 126 V HN 0.779 nan 8.190 nan 0.000 0.476 127 E N -0.786 119.200 120.200 -0.356 0.000 1.338 127 E HA 0.196 4.546 4.350 0.000 0.000 0.206 127 E C 0.743 177.108 176.600 -0.392 0.000 0.983 127 E CA 0.550 56.700 56.400 -0.416 0.000 1.002 127 E CB -0.904 28.628 29.700 -0.279 0.000 4.624 127 E HN 1.369 nan 8.360 nan 0.000 0.692 128 A N 1.574 124.300 122.820 -0.158 0.000 2.916 128 A HA 0.328 4.648 4.320 0.000 0.000 0.254 128 A C -0.502 177.243 177.584 0.269 0.000 1.544 128 A CA -0.294 51.789 52.037 0.075 0.000 1.224 128 A CB -1.386 17.704 19.000 0.150 0.000 1.012 128 A HN 0.152 nan 8.150 nan 0.000 0.636 129 F N 0.762 120.715 119.950 0.005 0.000 2.650 129 F HA 0.179 4.706 4.527 0.000 0.000 0.338 129 F C 1.624 177.379 175.800 -0.074 0.000 1.311 129 F CA -0.286 57.527 58.000 -0.311 0.000 1.106 129 F CB -0.969 37.825 39.000 -0.344 0.000 1.500 129 F HN 0.487 nan 8.300 nan 0.000 0.670 130 A N 2.543 125.532 122.820 0.281 0.000 1.877 130 A HA -0.020 4.300 4.320 0.000 0.000 0.216 130 A C 2.108 179.779 177.584 0.146 0.000 1.186 130 A CA 1.156 53.323 52.037 0.217 0.000 0.620 130 A CB -1.039 18.120 19.000 0.264 0.000 0.822 130 A HN 0.636 nan 8.150 nan 0.000 0.443 131 G N 0.251 109.134 108.800 0.139 0.000 2.789 131 G HA2 0.337 4.297 3.960 0.000 0.000 0.281 131 G HA3 0.337 4.297 3.960 0.000 0.000 0.281 131 G C 0.750 175.666 174.900 0.028 0.000 0.708 131 G CA 0.414 45.564 45.100 0.084 0.000 2.067 131 G HN 0.410 nan 8.290 nan 0.000 0.554 132 V N 3.658 123.596 119.914 0.039 0.000 2.271 132 V HA -0.113 4.007 4.120 0.000 0.000 0.221 132 V C 1.503 177.591 176.094 -0.011 0.000 0.991 132 V CA 1.178 63.488 62.300 0.018 0.000 1.008 132 V CB -0.716 31.125 31.823 0.029 0.000 0.653 132 V HN 0.616 nan 8.190 nan 0.000 0.473 133 N N 0.532 119.231 118.700 -0.002 0.000 2.071 133 N HA -0.104 4.636 4.740 0.000 0.000 0.254 133 N C 0.729 176.221 175.510 -0.030 0.000 1.227 133 N CA 1.288 54.330 53.050 -0.013 0.000 0.851 133 N CB -0.275 38.212 38.487 -0.001 0.000 1.062 133 N HN 0.678 nan 8.380 nan 0.000 0.471 134 G N -0.660 108.118 108.800 -0.037 0.000 2.625 134 G HA2 -0.199 3.761 3.960 0.000 0.000 0.214 134 G HA3 -0.199 3.761 3.960 0.000 0.000 0.214 134 G C 0.494 175.368 174.900 -0.042 0.000 1.132 134 G CA 0.301 45.369 45.100 -0.054 0.000 0.782 134 G HN 0.379 nan 8.290 nan 0.000 0.538 135 K N 1.229 121.618 120.400 -0.019 0.000 2.319 135 K HA 0.124 4.444 4.320 0.000 0.000 0.277 135 K C 1.614 178.219 176.600 0.009 0.000 1.111 135 K CA 0.215 56.501 56.287 -0.003 0.000 1.093 135 K CB 0.176 32.684 32.500 0.012 0.000 0.910 135 K HN 0.012 nan 8.250 nan 0.000 0.452 136 T N 3.240 117.790 114.554 -0.006 0.000 2.803 136 T HA -0.149 4.201 4.350 0.000 0.000 0.269 136 T C 1.161 175.914 174.700 0.089 0.000 1.052 136 T CA 1.635 63.738 62.100 0.005 0.000 1.136 136 T CB 0.014 68.853 68.868 -0.049 0.000 0.864 136 T HN 0.621 nan 8.240 nan 0.000 0.467 137 K N 0.572 121.019 120.400 0.079 0.000 2.113 137 K HA -0.153 4.167 4.320 0.000 0.000 0.208 137 K C 2.274 178.960 176.600 0.143 0.000 1.047 137 K CA 1.747 58.099 56.287 0.109 0.000 0.928 137 K CB -0.171 32.375 32.500 0.077 0.000 0.716 137 K HN 0.597 nan 8.250 nan 0.000 0.446 138 E N 0.286 120.561 120.200 0.125 0.000 2.070 138 E HA -0.237 4.113 4.350 0.000 0.000 0.197 138 E C 1.862 178.577 176.600 0.193 0.000 1.004 138 E CA 1.370 57.850 56.400 0.134 0.000 0.805 138 E CB -0.302 29.456 29.700 0.097 0.000 0.744 138 E HN 0.271 nan 8.360 nan 0.000 0.451 139 F N 1.612 121.593 119.950 0.052 0.000 2.120 139 F HA -0.248 4.279 4.527 0.000 0.000 0.300 139 F C 1.955 177.889 175.800 0.223 0.000 1.095 139 F CA 1.106 59.152 58.000 0.077 0.000 1.249 139 F CB -0.002 38.969 39.000 -0.048 0.000 0.995 139 F HN -0.031 nan 8.300 nan 0.000 0.480 140 L N 0.094 121.527 121.223 0.350 0.000 2.127 140 L HA -0.215 4.125 4.340 0.000 0.000 0.211 140 L C 2.672 179.651 176.870 0.181 0.000 1.089 140 L CA 1.804 56.822 54.840 0.298 0.000 0.757 140 L CB -2.462 39.752 42.059 0.258 0.000 0.899 140 L HN 0.335 nan 8.230 nan 0.000 0.434 141 A N -1.305 121.606 122.820 0.151 0.000 1.855 141 A HA -0.228 4.092 4.320 0.000 0.000 0.213 141 A C 2.153 179.787 177.584 0.082 0.000 1.195 141 A CA 1.010 53.109 52.037 0.103 0.000 0.610 141 A CB -1.014 18.047 19.000 0.101 0.000 0.837 141 A HN 0.492 nan 8.150 nan 0.000 0.444 142 W N 0.863 122.116 121.300 -0.078 0.000 2.317 142 W HA -0.268 4.392 4.660 0.000 0.000 0.318 142 W C 2.458 178.887 176.519 -0.149 0.000 1.227 142 W CA 2.906 60.182 57.345 -0.116 0.000 1.269 142 W CB -0.233 29.135 29.460 -0.153 0.000 1.155 142 W HN 0.362 nan 8.180 nan 0.000 0.484 143 A N 0.215 123.100 122.820 0.108 0.000 1.940 143 A HA -0.259 4.061 4.320 0.000 0.000 0.219 143 A C 1.987 179.517 177.584 -0.090 0.000 1.176 143 A CA 2.082 54.147 52.037 0.047 0.000 0.631 143 A CB -0.992 18.161 19.000 0.255 0.000 0.814 143 A HN 0.438 nan 8.150 nan 0.000 0.446 144 K N 0.073 120.438 120.400 -0.058 0.000 1.977 144 K HA -0.169 4.151 4.320 0.000 0.000 0.218 144 K C 0.280 176.781 176.600 -0.165 0.000 1.051 144 K CA 1.556 57.797 56.287 -0.078 0.000 0.953 144 K CB -0.232 32.244 32.500 -0.041 0.000 0.727 144 K HN 0.321 nan 8.250 nan 0.000 0.445 145 E N -0.003 120.062 120.200 -0.225 0.000 3.400 145 E HA -0.038 4.312 4.350 0.000 0.000 0.290 145 E C -0.066 176.296 176.600 -0.396 0.000 1.464 145 E CA 0.494 56.731 56.400 -0.271 0.000 1.555 145 E CB 0.180 29.722 29.700 -0.264 0.000 1.262 145 E HN 0.452 nan 8.360 nan 0.000 0.452 146 A N -1.259 121.366 122.820 -0.324 0.000 2.558 146 A HA 0.416 4.736 4.320 0.000 0.000 0.153 146 A C 1.333 178.812 177.584 -0.174 0.000 1.751 146 A CA 0.335 52.174 52.037 -0.331 0.000 1.222 146 A CB 0.054 18.693 19.000 -0.603 0.000 1.413 146 A HN 0.446 nan 8.150 nan 0.000 0.398 147 G N -0.375 108.346 108.800 -0.133 0.000 2.184 147 G HA2 -0.100 3.860 3.960 0.000 0.000 0.206 147 G HA3 -0.100 3.860 3.960 0.000 0.000 0.206 147 G C -0.022 174.848 174.900 -0.051 0.000 0.995 147 G CA 0.019 45.071 45.100 -0.080 0.000 0.651 147 G HN 0.803 nan 8.290 nan 0.000 0.511 148 L N 2.575 123.787 121.223 -0.019 0.000 2.288 148 L HA 0.351 4.691 4.340 0.000 0.000 0.283 148 L C 1.191 177.978 176.870 -0.138 0.000 1.072 148 L CA -0.387 54.481 54.840 0.047 0.000 0.862 148 L CB 0.521 42.807 42.059 0.378 0.000 1.245 148 L HN 0.326 nan 8.230 nan 0.000 0.432 149 D N 1.671 121.874 120.400 -0.327 0.000 2.202 149 D HA 0.020 4.660 4.640 0.000 0.000 0.214 149 D C 1.279 177.110 176.300 -0.781 0.000 0.967 149 D CA 1.169 54.944 54.000 -0.375 0.000 0.871 149 D CB 0.748 41.392 40.800 -0.259 0.000 1.020 149 D HN 0.570 nan 8.370 nan 0.000 0.474 150 G N -0.052 108.065 108.800 -1.137 0.000 3.578 150 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 150 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 150 G C 0.996 175.404 174.900 -0.819 0.000 0.933 150 G CA 0.660 44.709 45.100 -1.753 0.000 0.847 150 G HN 0.414 nan 8.290 nan 0.000 0.612 151 S N 0.293 115.717 115.700 -0.460 0.000 2.329 151 S HA 0.092 4.562 4.470 0.000 0.000 0.215 151 S C 0.926 175.457 174.600 -0.115 0.000 1.031 151 S CA 1.244 59.318 58.200 -0.210 0.000 0.985 151 S CB -0.225 62.888 63.200 -0.144 0.000 0.917 151 S HN 0.485 nan 8.310 nan 0.000 0.441 152 E N 2.584 122.729 120.200 -0.092 0.000 2.417 152 E HA 0.085 4.435 4.350 0.000 0.000 0.261 152 E C -0.283 176.430 176.600 0.189 0.000 1.000 152 E CA -0.127 56.297 56.400 0.039 0.000 0.919 152 E CB 0.487 30.221 29.700 0.057 0.000 0.955 152 E HN 0.494 nan 8.360 nan 0.000 0.455 153 S N 2.012 117.836 115.700 0.207 0.000 2.405 153 S HA 0.183 4.653 4.470 0.000 0.000 0.291 153 S C 0.219 174.986 174.600 0.278 0.000 1.137 153 S CA -0.982 57.397 58.200 0.299 0.000 1.061 153 S CB 0.625 63.931 63.200 0.176 0.000 1.001 153 S HN 0.224 nan 8.310 nan 0.000 0.507 154 V N 3.962 124.119 119.914 0.405 0.000 2.811 154 V HA 0.172 4.292 4.120 0.000 0.000 0.302 154 V C 0.313 176.495 176.094 0.146 0.000 1.063 154 V CA -0.454 62.028 62.300 0.303 0.000 1.088 154 V CB 1.191 33.250 31.823 0.394 0.000 0.982 154 V HN 0.848 nan 8.190 nan 0.000 0.485 155 L N 6.494 127.799 121.223 0.137 0.000 2.709 155 L HA 0.471 4.811 4.340 0.000 0.000 0.236 155 L C -0.449 176.480 176.870 0.098 0.000 1.266 155 L CA -0.436 54.455 54.840 0.085 0.000 0.987 155 L CB 0.496 42.605 42.059 0.084 0.000 1.306 155 L HN 0.581 nan 8.230 nan 0.000 0.467 156 L N 2.610 123.877 121.223 0.072 0.000 2.525 156 L HA 0.374 4.714 4.340 0.000 0.000 0.278 156 L C -0.477 176.425 176.870 0.055 0.000 1.218 156 L CA 0.809 55.697 54.840 0.079 0.000 0.878 156 L CB 0.721 42.778 42.059 -0.005 0.000 1.127 156 L HN 0.254 nan 8.230 nan 0.000 0.492 157 V N 4.400 124.375 119.914 0.102 0.000 3.102 157 V HA 0.920 5.040 4.120 0.000 0.000 0.312 157 V C -0.023 176.139 176.094 0.112 0.000 1.135 157 V CA 0.067 62.425 62.300 0.097 0.000 1.022 157 V CB 1.973 33.880 31.823 0.140 0.000 1.056 157 V HN 1.112 nan 8.190 nan 0.000 0.436 158 T N 0.435 115.043 114.554 0.090 0.000 2.705 158 T HA 0.321 4.671 4.350 0.000 0.000 0.281 158 T C 0.130 174.860 174.700 0.050 0.000 1.851 158 T CA 0.346 62.508 62.100 0.102 0.000 0.991 158 T CB 0.070 68.995 68.868 0.094 0.000 2.076 158 T HN 1.305 nan 8.240 nan 0.000 0.510 159 G N 0.854 109.687 108.800 0.054 0.000 3.274 159 G HA2 0.239 4.199 3.960 0.000 0.000 0.250 159 G HA3 0.239 4.199 3.960 0.000 0.000 0.250 159 G C 0.221 175.126 174.900 0.008 0.000 1.024 159 G CA 0.052 45.168 45.100 0.027 0.000 0.840 159 G HN 0.853 nan 8.290 nan 0.000 0.522 160 N N 1.103 119.804 118.700 0.002 0.000 2.555 160 N HA 0.115 4.855 4.740 0.000 0.000 0.244 160 N C 1.074 176.540 175.510 -0.073 0.000 1.114 160 N CA -0.174 52.861 53.050 -0.024 0.000 0.963 160 N CB 0.375 38.854 38.487 -0.013 0.000 1.276 160 N HN 0.191 nan 8.380 nan 0.000 0.510 161 E N 1.912 122.078 120.200 -0.057 0.000 2.339 161 E HA -0.224 4.126 4.350 0.000 0.000 0.201 161 E C 1.030 177.573 176.600 -0.094 0.000 1.015 161 E CA 0.827 57.185 56.400 -0.071 0.000 0.841 161 E CB 0.143 29.812 29.700 -0.050 0.000 0.754 161 E HN 0.646 nan 8.360 nan 0.000 0.508 162 L N -0.454 120.713 121.223 -0.094 0.000 2.084 162 L HA -0.096 4.244 4.340 0.000 0.000 0.202 162 L C 2.228 178.997 176.870 -0.169 0.000 1.074 162 L CA 0.810 55.587 54.840 -0.105 0.000 0.757 162 L CB -0.332 41.684 42.059 -0.072 0.000 0.918 162 L HN -0.058 nan 8.230 nan 0.000 0.444 163 V N -0.586 119.187 119.914 -0.236 0.000 2.867 163 V HA -0.253 3.867 4.120 0.000 0.000 0.260 163 V C 2.632 178.503 176.094 -0.372 0.000 1.099 163 V CA 1.248 63.298 62.300 -0.416 0.000 1.122 163 V CB -0.590 30.749 31.823 -0.808 0.000 0.708 163 V HN 0.333 nan 8.190 nan 0.000 0.490 164 R N 0.345 120.688 120.500 -0.262 0.000 2.052 164 R HA 0.038 4.378 4.340 0.000 0.000 0.224 164 R C 2.455 178.616 176.300 -0.232 0.000 1.165 164 R CA 1.144 57.107 56.100 -0.228 0.000 0.939 164 R CB -0.400 29.809 30.300 -0.151 0.000 0.834 164 R HN 0.250 nan 8.270 nan 0.000 0.435 165 R N 0.020 120.415 120.500 -0.176 0.000 2.294 165 R HA -0.119 4.221 4.340 0.000 0.000 0.250 165 R C -0.059 176.131 176.300 -0.183 0.000 1.181 165 R CA 1.194 57.201 56.100 -0.154 0.000 1.016 165 R CB -0.264 29.970 30.300 -0.110 0.000 0.869 165 R HN 0.171 nan 8.270 nan 0.000 0.476 166 A N -0.385 122.294 122.820 -0.236 0.000 3.064 166 A HA 0.605 4.925 4.320 0.000 0.000 0.339 166 A C 0.425 177.694 177.584 -0.525 0.000 1.078 166 A CA 0.250 52.135 52.037 -0.255 0.000 0.869 166 A CB 0.828 19.751 19.000 -0.128 0.000 1.067 166 A HN 0.195 nan 8.150 nan 0.000 0.480 167 A N 0.460 122.932 122.820 -0.580 0.000 2.382 167 A HA 0.071 4.391 4.320 0.000 0.000 0.200 167 A C 1.560 178.797 177.584 -0.579 0.000 2.697 167 A CA 0.446 51.937 52.037 -0.910 0.000 1.451 167 A CB -0.506 17.753 19.000 -1.236 0.000 0.806 167 A HN 0.470 nan 8.150 nan 0.000 0.468 168 R N 0.933 121.200 120.500 -0.388 0.000 2.136 168 R HA -0.200 4.140 4.340 0.000 0.000 0.242 168 R C 1.761 177.909 176.300 -0.254 0.000 1.131 168 R CA 2.144 58.080 56.100 -0.273 0.000 0.937 168 R CB -0.529 29.654 30.300 -0.195 0.000 0.863 168 R HN 0.704 nan 8.270 nan 0.000 0.435 169 N N 0.135 118.697 118.700 -0.230 0.000 2.519 169 N HA -0.091 4.649 4.740 0.000 0.000 0.186 169 N C -0.501 174.891 175.510 -0.197 0.000 1.062 169 N CA -0.103 52.842 53.050 -0.175 0.000 0.910 169 N CB 0.039 38.450 38.487 -0.127 0.000 0.958 169 N HN -0.042 nan 8.380 nan 0.000 0.445 170 L N 1.120 122.146 121.223 -0.328 0.000 2.418 170 L HA 0.112 4.452 4.340 0.000 0.000 0.274 170 L C -1.438 175.211 176.870 -0.370 0.000 1.135 170 L CA -1.171 53.424 54.840 -0.408 0.000 0.870 170 L CB 0.884 42.471 42.059 -0.786 0.000 1.154 170 L HN -0.089 nan 8.230 nan 0.000 0.462 171 P HA -0.199 nan 4.420 nan 0.000 0.216 171 P C 0.742 178.062 177.300 0.034 0.000 1.153 171 P CA 1.404 64.503 63.100 -0.001 0.000 0.858 171 P CB -0.030 31.756 31.700 0.144 0.000 0.789 172 W N -1.940 119.368 121.300 0.013 0.000 3.388 172 W HA 0.429 5.089 4.660 0.000 0.000 0.324 172 W C -0.901 175.637 176.519 0.032 0.000 1.250 172 W CA -0.132 57.230 57.345 0.027 0.000 1.809 172 W CB -0.749 28.740 29.460 0.049 0.000 1.083 172 W HN -0.301 nan 8.180 nan 0.000 0.685 173 V N 2.016 121.645 119.914 -0.475 0.000 2.555 173 V HA 0.338 4.458 4.120 0.000 0.000 0.302 173 V C -0.146 175.785 176.094 -0.272 0.000 1.038 173 V CA -0.765 61.257 62.300 -0.463 0.000 0.887 173 V CB 2.195 33.540 31.823 -0.797 0.000 0.991 173 V HN -0.199 nan 8.190 nan 0.000 0.434 174 V N 3.182 122.992 119.914 -0.174 0.000 2.260 174 V HA 0.183 4.303 4.120 0.000 0.000 0.263 174 V C 0.599 176.619 176.094 -0.123 0.000 1.036 174 V CA -0.345 61.880 62.300 -0.126 0.000 0.874 174 V CB 1.031 32.815 31.823 -0.065 0.000 1.116 174 V HN 0.995 nan 8.190 nan 0.000 0.454 175 T N 3.993 118.438 114.554 -0.181 0.000 2.822 175 T HA 0.220 4.570 4.350 0.000 0.000 0.288 175 T C -0.132 174.508 174.700 -0.100 0.000 0.991 175 T CA 0.955 62.953 62.100 -0.170 0.000 1.176 175 T CB 0.068 68.806 68.868 -0.216 0.000 0.951 175 T HN 0.403 nan 8.240 nan 0.000 0.526 176 L N 5.008 126.191 121.223 -0.067 0.000 3.055 176 L HA 1.017 5.357 4.340 0.000 0.000 0.230 176 L C -0.862 175.995 176.870 -0.022 0.000 2.033 176 L CA -0.029 54.792 54.840 -0.031 0.000 2.253 176 L CB 0.817 42.876 42.059 0.000 0.000 2.286 176 L HN 0.823 nan 8.230 nan 0.000 0.575 177 A N -0.932 121.892 122.820 0.006 0.000 2.594 177 A HA 0.534 4.854 4.320 0.000 0.000 0.301 177 A C -2.596 175.007 177.584 0.031 0.000 1.022 177 A CA -0.185 51.860 52.037 0.014 0.000 0.738 177 A CB -0.388 18.610 19.000 -0.003 0.000 1.263 177 A HN 0.380 nan 8.150 nan 0.000 0.409 178 P HA -0.303 nan 4.420 nan 0.000 0.212 178 P C 1.060 178.372 177.300 0.020 0.000 1.128 178 P CA 2.378 65.507 63.100 0.049 0.000 0.961 178 P CB 0.017 31.745 31.700 0.047 0.000 0.782 179 E N -0.382 119.821 120.200 0.005 0.000 2.172 179 E HA -0.208 4.142 4.350 0.000 0.000 0.213 179 E C 2.380 178.975 176.600 -0.008 0.000 1.051 179 E CA 2.131 58.526 56.400 -0.009 0.000 0.860 179 E CB -1.647 28.048 29.700 -0.008 0.000 0.755 179 E HN 0.482 nan 8.360 nan 0.000 0.462 180 G N 0.270 109.071 108.800 0.002 0.000 2.443 180 G HA2 -0.161 3.799 3.960 0.000 0.000 0.219 180 G HA3 -0.161 3.799 3.960 0.000 0.000 0.219 180 G C 0.526 175.436 174.900 0.017 0.000 1.131 180 G CA 0.007 45.111 45.100 0.007 0.000 0.775 180 G HN 0.204 nan 8.290 nan 0.000 0.547 181 L N 1.850 123.088 121.223 0.024 0.000 2.714 181 L HA 0.057 4.397 4.340 0.000 0.000 0.301 181 L C -0.036 176.850 176.870 0.027 0.000 1.248 181 L CA 0.753 55.618 54.840 0.041 0.000 0.885 181 L CB 0.045 42.134 42.059 0.050 0.000 1.143 181 L HN 0.637 nan 8.230 nan 0.000 0.500 182 N N 0.707 119.442 118.700 0.058 0.000 2.745 182 N HA 0.266 5.006 4.740 0.000 0.000 0.256 182 N C 0.199 175.770 175.510 0.102 0.000 1.268 182 N CA -0.425 52.667 53.050 0.071 0.000 0.887 182 N CB 0.965 39.503 38.487 0.085 0.000 1.575 182 N HN 0.256 nan 8.380 nan 0.000 0.496 183 V N -1.151 118.830 119.914 0.112 0.000 2.568 183 V HA -0.199 3.921 4.120 0.000 0.000 0.253 183 V C 1.668 177.851 176.094 0.149 0.000 1.072 183 V CA 1.477 63.851 62.300 0.123 0.000 1.084 183 V CB -1.095 30.798 31.823 0.117 0.000 0.676 183 V HN 0.712 nan 8.190 nan 0.000 0.469 184 Y N 2.816 123.130 120.300 0.024 0.000 2.044 184 Y HA -0.176 4.374 4.550 0.000 0.000 0.264 184 Y C 2.268 178.182 175.900 0.024 0.000 1.111 184 Y CA 2.306 60.412 58.100 0.009 0.000 1.088 184 Y CB -1.065 37.381 38.460 -0.024 0.000 0.981 184 Y HN 0.380 nan 8.280 nan 0.000 0.478 185 D N 0.106 120.484 120.400 -0.037 0.000 2.203 185 D HA -0.225 4.415 4.640 0.000 0.000 0.199 185 D C 2.209 178.472 176.300 -0.061 0.000 0.997 185 D CA 1.622 55.553 54.000 -0.115 0.000 0.863 185 D CB -0.276 40.525 40.800 0.001 0.000 0.928 185 D HN 0.299 nan 8.370 nan 0.000 0.458 186 I N 0.183 120.760 120.570 0.011 0.000 2.110 186 I HA -0.165 4.005 4.170 0.000 0.000 0.236 186 I C 2.464 178.594 176.117 0.022 0.000 1.068 186 I CA 0.742 62.071 61.300 0.049 0.000 1.333 186 I CB -1.143 36.917 38.000 0.100 0.000 1.054 186 I HN -0.030 nan 8.210 nan 0.000 0.402 187 V N 0.870 120.794 119.914 0.018 0.000 2.594 187 V HA -0.221 3.899 4.120 0.000 0.000 0.253 187 V C 2.709 178.777 176.094 -0.042 0.000 1.069 187 V CA 1.394 63.703 62.300 0.016 0.000 1.082 187 V CB -0.830 31.023 31.823 0.049 0.000 0.680 187 V HN 0.371 nan 8.190 nan 0.000 0.469 188 R N 0.646 121.055 120.500 -0.151 0.000 2.080 188 R HA -0.138 4.202 4.340 0.000 0.000 0.236 188 R C 1.494 177.731 176.300 -0.104 0.000 1.137 188 R CA 1.855 57.812 56.100 -0.239 0.000 0.943 188 R CB -0.337 29.676 30.300 -0.479 0.000 0.846 188 R HN 0.702 nan 8.270 nan 0.000 0.431 189 T N -2.297 112.222 114.554 -0.059 0.000 2.824 189 T HA 0.144 4.494 4.350 0.000 0.000 0.277 189 T C 0.736 175.457 174.700 0.035 0.000 0.975 189 T CA -0.714 61.390 62.100 0.006 0.000 0.966 189 T CB 1.547 70.435 68.868 0.033 0.000 1.054 189 T HN 0.237 nan 8.240 nan 0.000 0.533 190 E N 0.124 120.363 120.200 0.065 0.000 2.048 190 E HA 0.143 4.493 4.350 0.000 0.000 0.193 190 E C 0.908 177.556 176.600 0.079 0.000 0.956 190 E CA -0.109 56.331 56.400 0.067 0.000 0.846 190 E CB 0.216 29.958 29.700 0.070 0.000 0.827 190 E HN 0.445 nan 8.360 nan 0.000 0.466 191 R N 1.504 122.067 120.500 0.105 0.000 2.312 191 R HA 0.346 4.686 4.340 0.000 0.000 0.311 191 R C -0.886 175.494 176.300 0.133 0.000 1.004 191 R CA -0.237 55.932 56.100 0.114 0.000 0.902 191 R CB 0.724 31.099 30.300 0.126 0.000 1.073 191 R HN 0.101 nan 8.270 nan 0.000 0.457 192 L N 4.638 125.933 121.223 0.120 0.000 2.343 192 L HA 0.561 4.901 4.340 0.000 0.000 0.275 192 L C -1.244 175.717 176.870 0.151 0.000 1.056 192 L CA -0.795 54.124 54.840 0.131 0.000 0.804 192 L CB 1.692 43.822 42.059 0.119 0.000 1.203 192 L HN 0.388 nan 8.230 nan 0.000 0.440 193 V N 5.573 125.592 119.914 0.175 0.000 2.624 193 V HA 0.332 4.452 4.120 0.000 0.000 0.294 193 V C -0.342 175.880 176.094 0.214 0.000 1.077 193 V CA -0.456 61.967 62.300 0.205 0.000 0.905 193 V CB 1.621 33.615 31.823 0.284 0.000 1.025 193 V HN 0.852 nan 8.190 nan 0.000 0.440 194 M N 1.027 120.745 119.600 0.197 0.000 2.644 194 M HA 0.794 5.274 4.480 0.000 0.000 0.304 194 M C -0.566 175.843 176.300 0.181 0.000 1.215 194 M CA -0.761 54.667 55.300 0.213 0.000 0.871 194 M CB 1.734 34.480 32.600 0.242 0.000 1.740 194 M HN 0.335 nan 8.290 nan 0.000 0.464 195 D N 0.734 121.249 120.400 0.191 0.000 2.232 195 D HA 0.136 4.776 4.640 0.000 0.000 0.242 195 D C 0.875 177.240 176.300 0.108 0.000 1.330 195 D CA 0.216 54.284 54.000 0.113 0.000 0.954 195 D CB 0.529 41.418 40.800 0.148 0.000 1.202 195 D HN 0.623 nan 8.370 nan 0.000 0.530 196 L N -0.158 121.098 121.223 0.056 0.000 2.116 196 L HA -0.034 4.306 4.340 0.000 0.000 0.200 196 L C 2.061 179.084 176.870 0.255 0.000 1.084 196 L CA 0.669 55.559 54.840 0.084 0.000 0.766 196 L CB -0.526 41.514 42.059 -0.032 0.000 0.930 196 L HN 0.465 nan 8.230 nan 0.000 0.453 197 D N 0.942 121.441 120.400 0.165 0.000 2.097 197 D HA -0.221 4.419 4.640 0.000 0.000 0.195 197 D C 1.923 178.324 176.300 0.169 0.000 0.989 197 D CA 1.463 55.558 54.000 0.158 0.000 0.827 197 D CB -0.313 40.545 40.800 0.097 0.000 0.966 197 D HN 0.267 nan 8.370 nan 0.000 0.456 198 A N -0.205 122.716 122.820 0.169 0.000 2.234 198 A HA -0.084 4.236 4.320 0.000 0.000 0.216 198 A C 1.866 179.591 177.584 0.236 0.000 1.167 198 A CA 1.212 53.351 52.037 0.169 0.000 0.698 198 A CB -1.181 17.918 19.000 0.165 0.000 0.779 198 A HN 0.564 nan 8.150 nan 0.000 0.475 199 W N -0.078 121.271 121.300 0.082 0.000 2.630 199 W HA 0.137 4.798 4.660 0.000 0.000 0.275 199 W C 1.652 178.244 176.519 0.122 0.000 1.192 199 W CA 0.967 58.365 57.345 0.088 0.000 1.410 199 W CB 0.088 29.559 29.460 0.017 0.000 1.075 199 W HN 0.343 nan 8.180 nan 0.000 0.581 200 E N 0.345 120.612 120.200 0.111 0.000 2.160 200 E HA -0.256 4.094 4.350 0.000 0.000 0.195 200 E C 2.113 178.615 176.600 -0.163 0.000 0.991 200 E CA 1.630 57.941 56.400 -0.150 0.000 0.810 200 E CB -0.491 29.277 29.700 0.115 0.000 0.742 200 E HN 0.181 nan 8.360 nan 0.000 0.466 201 V N 0.536 120.426 119.914 -0.040 0.000 2.759 201 V HA -0.208 3.912 4.120 0.000 0.000 0.256 201 V C 1.706 177.768 176.094 -0.053 0.000 1.080 201 V CA 1.320 63.602 62.300 -0.030 0.000 1.101 201 V CB -0.396 31.434 31.823 0.012 0.000 0.698 201 V HN 0.256 nan 8.190 nan 0.000 0.477 202 F N 0.816 120.614 119.950 -0.253 0.000 2.186 202 F HA -0.104 4.423 4.527 0.000 0.000 0.299 202 F C 2.330 177.953 175.800 -0.296 0.000 1.090 202 F CA 1.818 59.662 58.000 -0.259 0.000 1.307 202 F CB -0.290 38.510 39.000 -0.335 0.000 1.019 202 F HN 0.238 nan 8.300 nan 0.000 0.489 203 Q N 0.405 120.152 119.800 -0.088 0.000 1.942 203 Q HA -0.261 4.079 4.340 0.000 0.000 0.203 203 Q C 2.099 178.043 176.000 -0.093 0.000 0.987 203 Q CA 1.595 57.322 55.803 -0.126 0.000 0.844 203 Q CB -1.635 26.924 28.738 -0.298 0.000 0.911 203 Q HN 0.404 nan 8.270 nan 0.000 0.423 204 N N 1.203 119.842 118.700 -0.101 0.000 2.242 204 N HA -0.225 4.515 4.740 0.000 0.000 0.191 204 N C 1.400 176.859 175.510 -0.086 0.000 1.005 204 N CA 1.179 54.184 53.050 -0.074 0.000 0.877 204 N CB -0.081 38.371 38.487 -0.058 0.000 0.983 204 N HN 0.210 nan 8.380 nan 0.000 0.439 205 R N 0.070 120.494 120.500 -0.127 0.000 2.334 205 R HA 0.155 4.495 4.340 0.000 0.000 0.216 205 R C 1.510 177.698 176.300 -0.187 0.000 0.905 205 R CA 0.199 56.202 56.100 -0.162 0.000 1.064 205 R CB 0.147 30.321 30.300 -0.211 0.000 1.046 205 R HN 0.458 nan 8.270 nan 0.000 0.508 206 I N -5.459 115.022 120.570 -0.150 0.000 4.442 206 I HA 0.458 4.628 4.170 0.000 0.000 0.331 206 I C 0.427 176.514 176.117 -0.051 0.000 1.364 206 I CA -0.484 60.747 61.300 -0.115 0.000 1.207 206 I CB 1.197 39.125 38.000 -0.119 0.000 1.298 206 I HN -0.088 nan 8.210 nan 0.000 0.463 207 G N 1.545 110.319 108.800 -0.043 0.000 2.857 207 G HA2 0.656 4.616 3.960 0.000 0.000 0.326 207 G HA3 0.656 4.616 3.960 0.000 0.000 0.326 207 G C -0.125 174.760 174.900 -0.025 0.000 0.950 207 G CA 0.168 45.254 45.100 -0.023 0.000 1.400 207 G HN 0.608 nan 8.290 nan 0.000 0.473 208 G N 0.000 108.785 108.800 -0.025 0.000 5.446 208 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925