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 1bzy_1_B DATA FIRST_RESID 4 DATA SEQUENCE SPGVVISDDE PGYDLDLFCI PNHYAEDLER VFIPHGLIMD RTERLARDVM DATA SEQUENCE KEMGGHHIVA LCVLKGGYKF FADLLDYIKA LNRNSDRSIP MTVDFIRLKS DATA SEQUENCE YCNDQSTGDI KVIGGDDLST LTGKNVLIVE DIIDTGKTMQ TLLSLVRQYN DATA SEQUENCE PKMVKVASLL VKRTPRSVGY KPDFVGFEIP DKFVVGYALD YNEYFRDLNH DATA SEQUENCE VCVISETGKA KYKA 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.561 174.600 -0.066 0.000 1.055 4 S CA 0.000 58.163 58.200 -0.061 0.000 1.107 4 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 5 P HA 0.389 nan 4.420 nan 0.000 0.251 5 P C 0.993 178.260 177.300 -0.055 0.000 1.223 5 P CA 0.994 64.063 63.100 -0.051 0.000 0.796 5 P CB -0.318 31.360 31.700 -0.037 0.000 1.068 6 G N 0.089 108.844 108.800 -0.074 0.000 2.615 6 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 6 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 6 G C -0.753 174.069 174.900 -0.129 0.000 1.339 6 G CA -0.437 44.589 45.100 -0.123 0.000 0.884 6 G HN 0.096 nan 8.290 nan 0.000 0.559 7 V N 0.816 120.597 119.914 -0.222 0.000 2.415 7 V HA 0.348 4.468 4.120 -0.000 0.000 0.267 7 V C 1.028 177.134 176.094 0.019 0.000 1.042 7 V CA -0.129 62.095 62.300 -0.126 0.000 1.000 7 V CB 0.901 32.600 31.823 -0.207 0.000 1.015 7 V HN 0.785 nan 8.190 nan 0.000 0.478 8 V N 7.628 127.551 119.914 0.013 0.000 2.427 8 V HA 0.271 4.391 4.120 -0.000 0.000 0.268 8 V C 0.353 176.469 176.094 0.037 0.000 1.046 8 V CA -0.076 62.243 62.300 0.032 0.000 0.970 8 V CB 0.964 32.792 31.823 0.009 0.000 1.001 8 V HN 0.612 nan 8.190 nan 0.000 0.476 9 I N 5.510 126.112 120.570 0.055 0.000 2.310 9 I HA 0.224 4.394 4.170 -0.000 0.000 0.287 9 I C 0.953 177.094 176.117 0.041 0.000 1.073 9 I CA -0.075 61.229 61.300 0.007 0.000 1.216 9 I CB 1.146 39.122 38.000 -0.039 0.000 1.415 9 I HN 0.741 nan 8.210 nan 0.000 0.480 10 S N 3.508 119.218 115.700 0.015 0.000 2.580 10 S HA 0.010 4.480 4.470 -0.000 0.000 0.266 10 S C 0.836 175.467 174.600 0.052 0.000 1.354 10 S CA -0.397 57.819 58.200 0.027 0.000 1.008 10 S CB 0.840 64.044 63.200 0.007 0.000 0.898 10 S HN 0.536 nan 8.310 nan 0.000 0.555 11 D N 0.670 121.099 120.400 0.048 0.000 2.392 11 D HA -0.024 4.616 4.640 -0.000 0.000 0.228 11 D C 0.652 176.978 176.300 0.043 0.000 1.003 11 D CA 0.696 54.729 54.000 0.054 0.000 0.917 11 D CB -0.214 40.606 40.800 0.033 0.000 0.890 11 D HN 0.594 nan 8.370 nan 0.000 0.532 12 D N 0.364 120.779 120.400 0.025 0.000 2.323 12 D HA -0.075 4.564 4.640 -0.000 0.000 0.218 12 D C 0.844 177.141 176.300 -0.005 0.000 0.973 12 D CA 0.083 54.087 54.000 0.008 0.000 0.890 12 D CB -0.109 40.688 40.800 -0.005 0.000 1.011 12 D HN 0.159 nan 8.370 nan 0.000 0.499 13 E N 3.357 123.543 120.200 -0.023 0.000 3.025 13 E HA -0.115 4.235 4.350 -0.000 0.000 0.248 13 E C -1.518 175.041 176.600 -0.068 0.000 0.938 13 E CA -0.377 55.965 56.400 -0.097 0.000 0.958 13 E CB 0.870 30.459 29.700 -0.185 0.000 0.898 13 E HN 0.057 nan 8.360 nan 0.000 0.537 14 P HA 0.073 nan 4.420 nan 0.000 0.231 14 P C 0.632 177.861 177.300 -0.118 0.000 1.168 14 P CA 0.982 64.033 63.100 -0.081 0.000 0.779 14 P CB 0.067 31.715 31.700 -0.086 0.000 0.844 15 G N 0.038 108.636 108.800 -0.335 0.000 2.642 15 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.231 15 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.231 15 G C -1.284 173.287 174.900 -0.549 0.000 1.338 15 G CA -0.501 44.333 45.100 -0.444 0.000 0.883 15 G HN 0.204 nan 8.290 nan 0.000 0.570 16 Y N -0.123 120.207 120.300 0.049 0.000 2.499 16 Y HA 0.510 5.060 4.550 -0.000 0.000 0.347 16 Y C 0.442 176.417 175.900 0.126 0.000 0.987 16 Y CA -0.938 57.232 58.100 0.116 0.000 1.044 16 Y CB 1.585 40.216 38.460 0.285 0.000 1.245 16 Y HN 0.530 nan 8.280 nan 0.000 0.461 17 D N 2.201 122.767 120.400 0.276 0.000 2.458 17 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 17 D C 1.109 177.538 176.300 0.216 0.000 1.146 17 D CA 0.492 54.599 54.000 0.178 0.000 0.877 17 D CB 1.192 42.060 40.800 0.114 0.000 1.176 17 D HN 0.654 nan 8.370 nan 0.000 0.461 18 L N 2.239 123.566 121.223 0.174 0.000 2.129 18 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 18 L C 1.754 178.724 176.870 0.167 0.000 1.087 18 L CA 1.002 55.954 54.840 0.186 0.000 0.757 18 L CB -0.268 41.876 42.059 0.142 0.000 0.896 18 L HN 0.374 nan 8.230 nan 0.000 0.434 19 D N 0.013 120.477 120.400 0.107 0.000 2.350 19 D HA -0.090 4.550 4.640 -0.000 0.000 0.216 19 D C 2.060 178.359 176.300 -0.002 0.000 0.968 19 D CA 0.672 54.706 54.000 0.057 0.000 0.894 19 D CB 0.074 40.896 40.800 0.037 0.000 0.909 19 D HN 0.261 nan 8.370 nan 0.000 0.520 20 L N -0.957 120.245 121.223 -0.035 0.000 2.558 20 L HA 0.148 4.488 4.340 -0.000 0.000 0.225 20 L C 0.018 176.498 176.870 -0.651 0.000 1.128 20 L CA 0.088 54.737 54.840 -0.317 0.000 0.868 20 L CB 0.040 41.867 42.059 -0.385 0.000 1.006 20 L HN -0.063 nan 8.230 nan 0.000 0.454 21 F N -2.738 117.194 119.950 -0.030 0.000 2.790 21 F HA 0.370 4.897 4.527 -0.000 0.000 0.337 21 F C -0.135 175.702 175.800 0.062 0.000 1.163 21 F CA -1.027 56.960 58.000 -0.021 0.000 0.997 21 F CB 0.946 39.869 39.000 -0.129 0.000 1.437 21 F HN -0.463 nan 8.300 nan 0.000 0.512 22 C N 2.626 122.148 119.300 0.370 0.000 2.239 22 C HA 0.760 5.220 4.460 -0.000 0.000 0.325 22 C C -0.331 174.824 174.990 0.275 0.000 1.231 22 C CA -0.690 58.477 59.018 0.248 0.000 1.652 22 C CB -1.297 26.556 27.740 0.188 0.000 2.284 22 C HN 0.499 nan 8.230 nan 0.000 0.499 23 I N 1.967 122.664 120.570 0.211 0.000 2.647 23 I HA 0.659 4.829 4.170 -0.000 0.000 0.295 23 I C -2.784 173.408 176.117 0.125 0.000 1.078 23 I CA -2.297 59.119 61.300 0.193 0.000 1.048 23 I CB 0.957 39.090 38.000 0.222 0.000 1.239 23 I HN 0.288 nan 8.210 nan 0.000 0.421 24 P HA 0.158 nan 4.420 nan 0.000 0.263 24 P C -0.022 177.236 177.300 -0.070 0.000 1.195 24 P CA 0.178 63.262 63.100 -0.028 0.000 0.762 24 P CB 0.497 32.059 31.700 -0.229 0.000 0.799 25 N N 2.001 120.719 118.700 0.031 0.000 2.272 25 N HA -0.222 4.518 4.740 -0.000 0.000 0.185 25 N C 1.395 176.938 175.510 0.056 0.000 1.014 25 N CA 1.154 54.240 53.050 0.060 0.000 0.870 25 N CB -0.361 38.177 38.487 0.085 0.000 0.975 25 N HN 0.621 nan 8.380 nan 0.000 0.433 26 H N -3.545 115.501 119.070 -0.040 0.000 2.559 26 H HA 0.010 4.566 4.556 -0.000 0.000 0.273 26 H C 0.560 175.910 175.328 0.037 0.000 1.000 26 H CA 0.918 56.914 56.048 -0.086 0.000 1.195 26 H CB -0.073 29.537 29.762 -0.255 0.000 1.368 26 H HN 0.270 nan 8.280 nan 0.000 0.592 27 Y N -0.135 120.075 120.300 -0.150 0.000 2.444 27 Y HA 0.489 5.039 4.550 -0.000 0.000 0.252 27 Y C 2.396 178.384 175.900 0.147 0.000 1.091 27 Y CA -0.474 57.656 58.100 0.049 0.000 1.276 27 Y CB -0.159 38.299 38.460 -0.003 0.000 1.170 27 Y HN 0.393 nan 8.280 nan 0.000 0.517 28 A N 0.571 123.529 122.820 0.230 0.000 1.873 28 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 28 A C 2.168 179.853 177.584 0.167 0.000 1.193 28 A CA 2.164 54.305 52.037 0.174 0.000 0.629 28 A CB -0.643 18.432 19.000 0.125 0.000 0.826 28 A HN 0.438 nan 8.150 nan 0.000 0.447 29 E N -0.254 120.047 120.200 0.168 0.000 2.114 29 E HA -0.221 4.129 4.350 -0.000 0.000 0.199 29 E C 0.749 177.446 176.600 0.161 0.000 1.008 29 E CA 1.539 58.024 56.400 0.141 0.000 0.810 29 E CB -0.266 29.513 29.700 0.133 0.000 0.739 29 E HN 0.682 nan 8.360 nan 0.000 0.456 30 D N -0.413 120.147 120.400 0.267 0.000 2.328 30 D HA 0.082 4.722 4.640 -0.000 0.000 0.221 30 D C 0.377 176.755 176.300 0.129 0.000 1.072 30 D CA 0.276 54.454 54.000 0.296 0.000 0.850 30 D CB 0.446 41.658 40.800 0.687 0.000 0.922 30 D HN 0.117 nan 8.370 nan 0.000 0.516 31 L N 0.571 121.852 121.223 0.096 0.000 2.346 31 L HA 0.258 4.598 4.340 -0.000 0.000 0.274 31 L C 1.205 178.078 176.870 0.005 0.000 1.007 31 L CA -0.581 54.250 54.840 -0.015 0.000 0.818 31 L CB 2.731 44.806 42.059 0.026 0.000 1.284 31 L HN -0.335 nan 8.230 nan 0.000 0.424 32 E N 1.654 121.835 120.200 -0.032 0.000 2.127 32 E HA 0.202 4.552 4.350 -0.000 0.000 0.191 32 E C -0.158 176.458 176.600 0.026 0.000 0.964 32 E CA 1.040 57.435 56.400 -0.007 0.000 0.832 32 E CB 0.631 30.310 29.700 -0.035 0.000 0.790 32 E HN 0.446 nan 8.360 nan 0.000 0.465 33 R N -1.313 119.204 120.500 0.029 0.000 2.716 33 R HA 0.395 4.735 4.340 -0.000 0.000 0.271 33 R C -1.414 174.945 176.300 0.097 0.000 1.028 33 R CA -0.807 55.343 56.100 0.083 0.000 0.883 33 R CB 1.759 32.114 30.300 0.092 0.000 1.250 33 R HN -0.190 nan 8.270 nan 0.000 0.465 34 V N 2.551 122.546 119.914 0.134 0.000 2.432 34 V HA 0.141 4.261 4.120 -0.000 0.000 0.271 34 V C 0.191 176.368 176.094 0.137 0.000 1.046 34 V CA 0.319 62.661 62.300 0.070 0.000 0.945 34 V CB 0.806 32.567 31.823 -0.103 0.000 0.992 34 V HN 0.631 nan 8.190 nan 0.000 0.471 35 F N 5.358 125.249 119.950 -0.098 0.000 2.243 35 F HA 0.412 4.939 4.527 -0.000 0.000 0.287 35 F C 0.902 176.603 175.800 -0.165 0.000 1.067 35 F CA 0.694 58.612 58.000 -0.136 0.000 1.304 35 F CB 0.566 39.472 39.000 -0.157 0.000 1.087 35 F HN 0.267 nan 8.300 nan 0.000 0.513 36 I N 1.607 122.091 120.570 -0.143 0.000 2.493 36 I HA 0.283 4.453 4.170 -0.000 0.000 0.279 36 I C -2.615 173.337 176.117 -0.275 0.000 1.045 36 I CA -2.166 58.929 61.300 -0.342 0.000 1.106 36 I CB 1.443 39.099 38.000 -0.572 0.000 1.216 36 I HN -0.155 nan 8.210 nan 0.000 0.459 37 P HA -0.033 nan 4.420 nan 0.000 0.268 37 P C 0.847 178.113 177.300 -0.056 0.000 1.205 37 P CA 0.116 63.013 63.100 -0.340 0.000 0.771 37 P CB 0.478 31.809 31.700 -0.615 0.000 0.858 38 H N 3.224 122.392 119.070 0.164 0.000 2.321 38 H HA -0.202 4.354 4.556 -0.000 0.000 0.295 38 H C 1.933 177.254 175.328 -0.011 0.000 1.102 38 H CA 2.619 58.664 56.048 -0.005 0.000 1.266 38 H CB -0.608 29.162 29.762 0.014 0.000 1.363 38 H HN 0.572 nan 8.280 nan 0.000 0.492 39 G N 1.410 110.251 108.800 0.067 0.000 2.442 39 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 39 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 39 G C 2.021 176.900 174.900 -0.034 0.000 1.141 39 G CA 0.609 45.724 45.100 0.026 0.000 0.763 39 G HN 0.433 nan 8.290 nan 0.000 0.554 40 L N 0.097 121.291 121.223 -0.047 0.000 2.056 40 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 40 L C 2.838 179.748 176.870 0.067 0.000 1.078 40 L CA 1.025 55.869 54.840 0.007 0.000 0.749 40 L CB -0.229 41.816 42.059 -0.024 0.000 0.901 40 L HN 0.234 nan 8.230 nan 0.000 0.433 41 I N -0.595 119.922 120.570 -0.088 0.000 2.208 41 I HA -0.364 3.806 4.170 -0.000 0.000 0.245 41 I C 2.633 178.727 176.117 -0.037 0.000 1.097 41 I CA 1.105 62.363 61.300 -0.071 0.000 1.363 41 I CB -0.239 37.454 38.000 -0.512 0.000 1.051 41 I HN 0.306 nan 8.210 nan 0.000 0.413 42 M N -0.096 119.425 119.600 -0.132 0.000 2.086 42 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 42 M C 1.927 178.213 176.300 -0.024 0.000 1.067 42 M CA 1.790 57.100 55.300 0.016 0.000 1.116 42 M CB -1.289 31.324 32.600 0.022 0.000 1.348 42 M HN 0.202 nan 8.290 nan 0.000 0.407 43 D N -0.338 120.042 120.400 -0.033 0.000 2.117 43 D HA -0.163 4.477 4.640 -0.000 0.000 0.197 43 D C 2.120 178.337 176.300 -0.140 0.000 0.987 43 D CA 1.165 55.117 54.000 -0.080 0.000 0.829 43 D CB -0.277 40.508 40.800 -0.024 0.000 0.961 43 D HN 0.160 nan 8.370 nan 0.000 0.460 44 R N 0.566 121.016 120.500 -0.083 0.000 2.092 44 R HA -0.027 4.313 4.340 -0.000 0.000 0.231 44 R C 2.014 178.221 176.300 -0.156 0.000 1.119 44 R CA 1.522 57.520 56.100 -0.169 0.000 0.970 44 R CB -0.919 29.195 30.300 -0.309 0.000 0.864 44 R HN 0.014 nan 8.270 nan 0.000 0.440 45 T N 0.710 115.215 114.554 -0.082 0.000 2.867 45 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 45 T C 1.433 175.926 174.700 -0.344 0.000 1.057 45 T CA 1.383 63.472 62.100 -0.018 0.000 1.136 45 T CB -0.190 68.814 68.868 0.226 0.000 0.874 45 T HN 0.452 nan 8.240 nan 0.000 0.466 46 E N 0.802 120.540 120.200 -0.770 0.000 2.110 46 E HA -0.220 4.130 4.350 -0.000 0.000 0.193 46 E C 2.385 178.722 176.600 -0.440 0.000 0.988 46 E CA 0.992 56.745 56.400 -1.078 0.000 0.804 46 E CB 0.031 29.132 29.700 -0.999 0.000 0.745 46 E HN 0.146 nan 8.360 nan 0.000 0.458 47 R N 0.406 120.730 120.500 -0.293 0.000 2.073 47 R HA -0.079 4.261 4.340 -0.000 0.000 0.229 47 R C 2.218 178.436 176.300 -0.136 0.000 1.120 47 R CA 0.909 56.905 56.100 -0.174 0.000 0.967 47 R CB -0.848 29.367 30.300 -0.142 0.000 0.862 47 R HN 0.200 nan 8.270 nan 0.000 0.436 48 L N 0.649 121.795 121.223 -0.128 0.000 2.079 48 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 48 L C 2.226 178.982 176.870 -0.190 0.000 1.081 48 L CA 2.088 56.871 54.840 -0.095 0.000 0.752 48 L CB -1.237 40.823 42.059 0.003 0.000 0.896 48 L HN 0.369 nan 8.230 nan 0.000 0.433 49 A N -1.174 121.538 122.820 -0.180 0.000 1.933 49 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 49 A C 2.535 180.032 177.584 -0.145 0.000 1.175 49 A CA 1.600 53.536 52.037 -0.169 0.000 0.628 49 A CB -0.485 18.466 19.000 -0.082 0.000 0.814 49 A HN 0.360 nan 8.150 nan 0.000 0.444 50 R N -0.650 119.779 120.500 -0.118 0.000 2.148 50 R HA -0.110 4.230 4.340 -0.000 0.000 0.223 50 R C 1.136 177.399 176.300 -0.060 0.000 1.088 50 R CA 1.354 57.408 56.100 -0.076 0.000 0.985 50 R CB -0.148 30.113 30.300 -0.065 0.000 0.880 50 R HN 0.454 nan 8.270 nan 0.000 0.451 51 D N -0.409 119.950 120.400 -0.068 0.000 2.123 51 D HA -0.108 4.532 4.640 -0.000 0.000 0.200 51 D C 1.839 178.130 176.300 -0.014 0.000 0.976 51 D CA 0.898 54.909 54.000 0.019 0.000 0.831 51 D CB -0.036 40.834 40.800 0.117 0.000 0.974 51 D HN 0.025 nan 8.370 nan 0.000 0.469 52 V N 1.069 120.794 119.914 -0.314 0.000 2.358 52 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 52 V C 2.326 178.345 176.094 -0.126 0.000 1.047 52 V CA 1.343 63.384 62.300 -0.432 0.000 1.035 52 V CB -0.369 31.118 31.823 -0.560 0.000 0.658 52 V HN 0.153 nan 8.190 nan 0.000 0.452 53 M N 0.789 120.330 119.600 -0.099 0.000 2.159 53 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 53 M C 1.959 178.259 176.300 -0.001 0.000 1.063 53 M CA 2.001 57.275 55.300 -0.044 0.000 1.110 53 M CB -0.534 32.040 32.600 -0.043 0.000 1.374 53 M HN 0.231 nan 8.290 nan 0.000 0.411 54 K N -0.042 120.367 120.400 0.014 0.000 2.103 54 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 54 K C 1.913 178.553 176.600 0.066 0.000 1.052 54 K CA 1.531 57.841 56.287 0.038 0.000 0.945 54 K CB -0.335 32.189 32.500 0.041 0.000 0.722 54 K HN 0.447 nan 8.250 nan 0.000 0.443 55 E N -0.260 120.004 120.200 0.107 0.000 2.076 55 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 55 E C 1.404 178.059 176.600 0.090 0.000 0.979 55 E CA 1.370 57.851 56.400 0.135 0.000 0.807 55 E CB 0.137 30.018 29.700 0.303 0.000 0.761 55 E HN 0.440 nan 8.360 nan 0.000 0.454 56 M N -1.196 118.450 119.600 0.077 0.000 2.306 56 M HA 0.226 4.706 4.480 -0.000 0.000 0.292 56 M C 1.766 178.128 176.300 0.102 0.000 1.018 56 M CA 0.104 55.435 55.300 0.052 0.000 1.007 56 M CB 0.922 33.537 32.600 0.025 0.000 1.510 56 M HN -0.022 nan 8.290 nan 0.000 0.537 57 G N 1.845 110.688 108.800 0.071 0.000 2.732 57 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.222 57 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.222 57 G C 1.318 176.237 174.900 0.032 0.000 1.203 57 G CA 1.363 46.487 45.100 0.040 0.000 0.780 57 G HN 0.599 nan 8.290 nan 0.000 0.621 58 G N -0.149 108.683 108.800 0.054 0.000 3.262 58 G HA2 0.325 4.285 3.960 -0.000 0.000 0.222 58 G HA3 0.325 4.285 3.960 -0.000 0.000 0.222 58 G C 0.226 174.922 174.900 -0.340 0.000 1.269 58 G CA -0.105 44.929 45.100 -0.109 0.000 1.032 58 G HN 0.608 nan 8.290 nan 0.000 0.502 59 H N -1.117 117.846 119.070 -0.178 0.000 2.946 59 H HA 0.292 4.848 4.556 -0.000 0.000 0.365 59 H C -0.783 174.364 175.328 -0.303 0.000 1.197 59 H CA -0.804 55.080 56.048 -0.273 0.000 1.131 59 H CB 1.620 31.329 29.762 -0.088 0.000 1.849 59 H HN 0.314 nan 8.280 nan 0.000 0.555 60 H N 0.411 119.559 119.070 0.131 0.000 2.548 60 H HA 0.394 4.950 4.556 -0.000 0.000 0.331 60 H C -0.398 174.976 175.328 0.077 0.000 1.093 60 H CA -0.349 55.742 56.048 0.070 0.000 1.367 60 H CB 0.889 30.678 29.762 0.045 0.000 1.455 60 H HN 0.283 nan 8.280 nan 0.000 0.519 61 I N 1.863 122.520 120.570 0.145 0.000 2.892 61 I HA 0.319 4.489 4.170 -0.000 0.000 0.306 61 I C -0.949 175.209 176.117 0.068 0.000 1.078 61 I CA -0.835 60.520 61.300 0.091 0.000 1.032 61 I CB 2.364 40.392 38.000 0.048 0.000 1.229 61 I HN 0.400 nan 8.210 nan 0.000 0.435 62 V N 4.977 124.923 119.914 0.054 0.000 2.350 62 V HA 0.647 4.767 4.120 -0.000 0.000 0.285 62 V C -0.093 176.024 176.094 0.039 0.000 1.014 62 V CA -0.752 61.571 62.300 0.037 0.000 0.831 62 V CB 1.238 33.078 31.823 0.028 0.000 1.000 62 V HN 0.776 nan 8.190 nan 0.000 0.433 63 A N 5.757 128.606 122.820 0.048 0.000 2.302 63 A HA 0.698 5.018 4.320 -0.000 0.000 0.295 63 A C -0.685 176.966 177.584 0.112 0.000 1.235 63 A CA -0.255 51.851 52.037 0.116 0.000 0.876 63 A CB 0.346 19.415 19.000 0.115 0.000 1.133 63 A HN 0.792 nan 8.150 nan 0.000 0.533 64 L N 4.507 125.754 121.223 0.039 0.000 2.276 64 L HA 0.444 4.784 4.340 -0.000 0.000 0.286 64 L C -0.210 176.506 176.870 -0.255 0.000 1.024 64 L CA -0.360 54.401 54.840 -0.132 0.000 0.826 64 L CB 0.823 42.849 42.059 -0.056 0.000 1.211 64 L HN 0.708 nan 8.230 nan 0.000 0.422 65 C N 6.021 124.874 119.300 -0.745 0.000 2.394 65 C HA 0.486 4.946 4.460 -0.000 0.000 0.362 65 C C 0.352 175.166 174.990 -0.294 0.000 1.268 65 C CA -0.709 57.800 59.018 -0.847 0.000 1.828 65 C CB -0.249 26.398 27.740 -1.822 0.000 2.442 65 C HN 0.608 nan 8.230 nan 0.000 0.549 66 V N 8.838 128.690 119.914 -0.103 0.000 2.356 66 V HA 0.176 4.296 4.120 -0.000 0.000 0.258 66 V C 0.350 176.462 176.094 0.031 0.000 1.065 66 V CA -0.276 62.019 62.300 -0.008 0.000 0.935 66 V CB -0.049 31.795 31.823 0.035 0.000 1.061 66 V HN 0.658 nan 8.190 nan 0.000 0.484 67 L N 5.651 126.899 121.223 0.041 0.000 2.436 67 L HA 0.323 4.663 4.340 -0.000 0.000 0.265 67 L C 1.333 178.234 176.870 0.051 0.000 1.168 67 L CA 0.450 55.328 54.840 0.064 0.000 0.815 67 L CB 0.757 42.844 42.059 0.047 0.000 1.109 67 L HN 0.542 nan 8.230 nan 0.000 0.462 68 K N 1.535 121.970 120.400 0.058 0.000 2.242 68 K HA 0.080 4.400 4.320 -0.000 0.000 0.200 68 K C 1.756 178.453 176.600 0.163 0.000 1.050 68 K CA 0.782 57.123 56.287 0.089 0.000 0.981 68 K CB -0.064 32.469 32.500 0.055 0.000 0.795 68 K HN 0.888 nan 8.250 nan 0.000 0.477 69 G N 1.414 110.277 108.800 0.106 0.000 2.517 69 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.222 69 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.222 69 G C 1.329 176.287 174.900 0.096 0.000 1.109 69 G CA 1.197 46.349 45.100 0.088 0.000 0.746 69 G HN 0.429 nan 8.290 nan 0.000 0.576 70 G N -0.428 108.452 108.800 0.134 0.000 2.985 70 G HA2 0.106 4.066 3.960 -0.000 0.000 0.209 70 G HA3 0.106 4.066 3.960 -0.000 0.000 0.209 70 G C 1.280 176.307 174.900 0.211 0.000 1.165 70 G CA 0.610 45.821 45.100 0.185 0.000 0.776 70 G HN 0.605 nan 8.290 nan 0.000 0.541 71 Y N 1.270 121.630 120.300 0.100 0.000 2.151 71 Y HA -0.126 4.424 4.550 -0.000 0.000 0.284 71 Y C 2.483 178.465 175.900 0.136 0.000 1.166 71 Y CA 1.782 59.966 58.100 0.140 0.000 1.163 71 Y CB -0.048 38.461 38.460 0.081 0.000 0.974 71 Y HN -0.015 nan 8.280 nan 0.000 0.511 72 K N 0.579 120.474 120.400 -0.843 0.000 2.001 72 K HA -0.136 4.184 4.320 -0.000 0.000 0.208 72 K C 2.009 178.419 176.600 -0.318 0.000 1.048 72 K CA 1.469 57.219 56.287 -0.895 0.000 0.932 72 K CB -1.247 30.368 32.500 -1.475 0.000 0.715 72 K HN 0.485 nan 8.250 nan 0.000 0.437 73 F N 0.807 120.589 119.950 -0.280 0.000 2.171 73 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 73 F C 2.076 177.963 175.800 0.145 0.000 1.090 73 F CA 0.893 58.972 58.000 0.131 0.000 1.293 73 F CB -0.625 38.515 39.000 0.233 0.000 1.013 73 F HN 0.040 nan 8.300 nan 0.000 0.486 74 F N 0.793 120.699 119.950 -0.073 0.000 2.102 74 F HA -0.082 4.445 4.527 -0.000 0.000 0.298 74 F C 2.323 178.054 175.800 -0.115 0.000 1.105 74 F CA 1.790 59.699 58.000 -0.152 0.000 1.239 74 F CB -1.015 37.976 39.000 -0.014 0.000 0.991 74 F HN -0.015 nan 8.300 nan 0.000 0.474 75 A N 0.047 122.872 122.820 0.008 0.000 1.877 75 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 75 A C 2.013 179.515 177.584 -0.137 0.000 1.186 75 A CA 2.013 54.008 52.037 -0.069 0.000 0.620 75 A CB -1.040 18.015 19.000 0.093 0.000 0.822 75 A HN 0.455 nan 8.150 nan 0.000 0.443 76 D N -0.531 119.839 120.400 -0.049 0.000 2.117 76 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 76 D C 1.875 178.163 176.300 -0.020 0.000 0.982 76 D CA 1.156 55.160 54.000 0.006 0.000 0.828 76 D CB -0.418 40.518 40.800 0.226 0.000 0.967 76 D HN 0.324 nan 8.370 nan 0.000 0.464 77 L N 0.442 121.565 121.223 -0.166 0.000 2.046 77 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 77 L C 1.986 178.722 176.870 -0.223 0.000 1.077 77 L CA 1.291 55.985 54.840 -0.243 0.000 0.747 77 L CB -0.418 41.241 42.059 -0.667 0.000 0.896 77 L HN -0.058 nan 8.230 nan 0.000 0.432 78 L N -0.559 120.450 121.223 -0.355 0.000 2.141 78 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 78 L C 2.099 178.842 176.870 -0.211 0.000 1.094 78 L CA 1.361 55.997 54.840 -0.340 0.000 0.763 78 L CB -0.949 40.791 42.059 -0.532 0.000 0.908 78 L HN 0.272 nan 8.230 nan 0.000 0.437 79 D N -1.761 118.519 120.400 -0.200 0.000 2.117 79 D HA -0.192 4.448 4.640 -0.000 0.000 0.198 79 D C 2.128 178.318 176.300 -0.183 0.000 0.982 79 D CA 1.230 55.110 54.000 -0.200 0.000 0.828 79 D CB -0.090 40.555 40.800 -0.259 0.000 0.967 79 D HN 0.253 nan 8.370 nan 0.000 0.464 80 Y N 0.640 120.881 120.300 -0.098 0.000 2.242 80 Y HA -0.003 4.547 4.550 -0.000 0.000 0.291 80 Y C 2.323 178.167 175.900 -0.093 0.000 1.137 80 Y CA 0.464 58.515 58.100 -0.080 0.000 1.181 80 Y CB -0.298 38.115 38.460 -0.077 0.000 0.989 80 Y HN -0.008 nan 8.280 nan 0.000 0.527 81 I N -0.501 120.083 120.570 0.024 0.000 2.353 81 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 81 I C 2.127 178.221 176.117 -0.039 0.000 1.119 81 I CA 1.275 62.554 61.300 -0.036 0.000 1.417 81 I CB -0.262 37.680 38.000 -0.098 0.000 1.078 81 I HN 0.078 nan 8.210 nan 0.000 0.421 82 K N 0.856 121.221 120.400 -0.058 0.000 2.097 82 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 82 K C 2.236 178.815 176.600 -0.035 0.000 1.049 82 K CA 1.398 57.652 56.287 -0.055 0.000 0.933 82 K CB -0.213 32.242 32.500 -0.075 0.000 0.717 82 K HN 0.300 nan 8.250 nan 0.000 0.442 83 A N 1.108 123.912 122.820 -0.026 0.000 1.902 83 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 83 A C 2.063 179.652 177.584 0.007 0.000 1.181 83 A CA 1.265 53.298 52.037 -0.006 0.000 0.623 83 A CB -0.566 18.446 19.000 0.019 0.000 0.818 83 A HN 0.165 nan 8.150 nan 0.000 0.443 84 L N -0.446 120.785 121.223 0.013 0.000 2.056 84 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 84 L C 2.239 179.105 176.870 -0.007 0.000 1.078 84 L CA 1.091 55.934 54.840 0.005 0.000 0.749 84 L CB -0.609 41.449 42.059 -0.002 0.000 0.901 84 L HN 0.337 nan 8.230 nan 0.000 0.433 85 N N 0.713 119.404 118.700 -0.015 0.000 2.205 85 N HA -0.186 4.554 4.740 -0.000 0.000 0.186 85 N C 1.691 177.193 175.510 -0.013 0.000 1.015 85 N CA 1.221 54.260 53.050 -0.018 0.000 0.862 85 N CB -0.183 38.290 38.487 -0.023 0.000 0.986 85 N HN 0.474 nan 8.380 nan 0.000 0.429 86 R N -0.879 119.614 120.500 -0.012 0.000 2.362 86 R HA 0.256 4.596 4.340 -0.000 0.000 0.227 86 R C 0.183 176.480 176.300 -0.006 0.000 0.905 86 R CA 0.241 56.335 56.100 -0.010 0.000 1.067 86 R CB 0.206 30.499 30.300 -0.012 0.000 1.078 86 R HN -0.006 nan 8.270 nan 0.000 0.516 87 N N 0.720 119.418 118.700 -0.004 0.000 2.194 87 N HA 0.050 4.790 4.740 -0.000 0.000 0.231 87 N C -0.725 174.784 175.510 -0.001 0.000 1.247 87 N CA 0.331 53.380 53.050 -0.001 0.000 0.884 87 N CB 1.617 40.106 38.487 0.004 0.000 1.146 87 N HN 0.336 nan 8.380 nan 0.000 0.516 88 S N -0.505 115.193 115.700 -0.004 0.000 2.720 88 S HA 0.287 4.757 4.470 -0.000 0.000 0.287 88 S C 0.437 175.032 174.600 -0.008 0.000 1.168 88 S CA -0.640 57.557 58.200 -0.005 0.000 0.832 88 S CB 1.726 64.922 63.200 -0.006 0.000 1.166 88 S HN 0.038 nan 8.310 nan 0.000 0.493 89 D N 0.045 120.440 120.400 -0.009 0.000 2.213 89 D HA -0.015 4.625 4.640 -0.000 0.000 0.205 89 D C 0.327 176.618 176.300 -0.015 0.000 0.961 89 D CA 0.192 54.186 54.000 -0.011 0.000 0.853 89 D CB -0.248 40.546 40.800 -0.010 0.000 0.967 89 D HN 0.199 nan 8.370 nan 0.000 0.496 90 R N 0.586 121.078 120.500 -0.015 0.000 2.734 90 R HA 0.340 4.680 4.340 -0.000 0.000 0.266 90 R C -0.315 175.972 176.300 -0.021 0.000 1.044 90 R CA 0.128 56.217 56.100 -0.019 0.000 1.128 90 R CB 0.772 31.063 30.300 -0.015 0.000 1.010 90 R HN 0.052 nan 8.270 nan 0.000 0.461 91 S N 1.913 117.596 115.700 -0.028 0.000 2.653 91 S HA 0.366 4.836 4.470 -0.000 0.000 0.268 91 S C -0.718 173.860 174.600 -0.037 0.000 1.153 91 S CA -0.604 57.579 58.200 -0.029 0.000 1.036 91 S CB 0.484 63.669 63.200 -0.025 0.000 1.103 91 S HN 0.427 nan 8.310 nan 0.000 0.466 92 I N 5.803 126.355 120.570 -0.031 0.000 2.310 92 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 92 I C -2.299 173.809 176.117 -0.015 0.000 1.073 92 I CA -2.223 59.061 61.300 -0.028 0.000 1.216 92 I CB 1.302 39.285 38.000 -0.028 0.000 1.415 92 I HN 0.321 nan 8.210 nan 0.000 0.480 93 P HA 0.205 nan 4.420 nan 0.000 0.268 93 P C -0.748 176.579 177.300 0.045 0.000 1.204 93 P CA 0.154 63.276 63.100 0.037 0.000 0.768 93 P CB 0.595 32.350 31.700 0.092 0.000 0.842 94 M N 1.580 121.195 119.600 0.024 0.000 2.457 94 M HA 0.434 4.914 4.480 -0.000 0.000 0.300 94 M C -0.134 176.177 176.300 0.019 0.000 1.141 94 M CA -0.528 54.781 55.300 0.016 0.000 0.901 94 M CB 2.696 35.280 32.600 -0.027 0.000 1.687 94 M HN 0.249 nan 8.290 nan 0.000 0.449 95 T N -0.406 114.163 114.554 0.026 0.000 2.885 95 T HA 0.775 5.125 4.350 -0.000 0.000 0.285 95 T C -0.438 174.277 174.700 0.026 0.000 1.019 95 T CA -0.883 61.233 62.100 0.027 0.000 1.010 95 T CB 1.819 70.702 68.868 0.026 0.000 1.022 95 T HN 0.654 nan 8.240 nan 0.000 0.466 96 V N -0.523 119.412 119.914 0.035 0.000 2.555 96 V HA 0.819 4.939 4.120 -0.000 0.000 0.302 96 V C -1.460 174.578 176.094 -0.094 0.000 1.038 96 V CA -0.663 61.644 62.300 0.012 0.000 0.887 96 V CB 1.530 33.410 31.823 0.095 0.000 0.991 96 V HN 0.929 nan 8.190 nan 0.000 0.434 97 D N 3.330 123.570 120.400 -0.267 0.000 2.490 97 D HA 0.750 5.390 4.640 -0.000 0.000 0.232 97 D C -1.181 174.747 176.300 -0.620 0.000 1.053 97 D CA 0.029 53.882 54.000 -0.245 0.000 0.914 97 D CB 2.103 42.840 40.800 -0.105 0.000 1.431 97 D HN 0.569 nan 8.370 nan 0.000 0.483 98 F N 0.516 120.399 119.950 -0.112 0.000 2.576 98 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 98 F C -0.315 175.422 175.800 -0.105 0.000 1.078 98 F CA -0.906 56.994 58.000 -0.165 0.000 0.921 98 F CB 2.006 40.916 39.000 -0.149 0.000 1.232 98 F HN 0.055 nan 8.300 nan 0.000 0.459 99 I N 2.145 122.760 120.570 0.074 0.000 2.722 99 I HA 0.507 4.677 4.170 -0.000 0.000 0.292 99 I C -1.538 174.601 176.117 0.037 0.000 1.267 99 I CA -0.747 60.579 61.300 0.042 0.000 1.036 99 I CB 2.001 40.010 38.000 0.016 0.000 1.281 99 I HN 0.749 nan 8.210 nan 0.000 0.423 100 R N 6.702 127.221 120.500 0.031 0.000 2.437 100 R HA 0.768 5.108 4.340 -0.000 0.000 0.310 100 R C -2.318 173.999 176.300 0.027 0.000 0.955 100 R CA -0.314 55.801 56.100 0.026 0.000 0.851 100 R CB 1.500 31.808 30.300 0.013 0.000 1.161 100 R HN 0.540 nan 8.270 nan 0.000 0.446 101 L N 3.152 124.395 121.223 0.033 0.000 2.362 101 L HA 0.592 4.932 4.340 -0.000 0.000 0.271 101 L C -0.715 176.186 176.870 0.052 0.000 1.002 101 L CA -0.400 54.464 54.840 0.040 0.000 0.818 101 L CB 2.109 44.193 42.059 0.041 0.000 1.298 101 L HN 0.709 nan 8.230 nan 0.000 0.420 102 K N 0.402 120.838 120.400 0.060 0.000 2.468 102 K HA 0.686 5.006 4.320 -0.000 0.000 0.252 102 K C -0.306 176.355 176.600 0.101 0.000 0.932 102 K CA 0.080 56.415 56.287 0.080 0.000 0.794 102 K CB 1.674 34.209 32.500 0.058 0.000 1.241 102 K HN 0.656 nan 8.250 nan 0.000 0.428 103 S N 1.449 117.247 115.700 0.163 0.000 2.423 103 S HA 0.127 4.597 4.470 -0.000 0.000 0.243 103 S C -0.831 173.878 174.600 0.182 0.000 0.939 103 S CA -0.445 57.850 58.200 0.157 0.000 1.552 103 S CB -0.188 63.113 63.200 0.168 0.000 1.245 103 S HN 0.429 nan 8.310 nan 0.000 0.635 104 Y N 1.615 121.942 120.300 0.045 0.000 2.342 104 Y HA 0.700 5.250 4.550 -0.000 0.000 0.334 104 Y C 0.148 176.055 175.900 0.011 0.000 1.067 104 Y CA -1.322 56.808 58.100 0.050 0.000 1.128 104 Y CB 1.594 40.123 38.460 0.115 0.000 1.200 104 Y HN 0.417 nan 8.280 nan 0.000 0.464 105 C N 5.854 125.164 119.300 0.016 0.000 2.397 105 C HA 0.529 4.989 4.460 -0.000 0.000 0.325 105 C C 0.065 174.992 174.990 -0.106 0.000 1.201 105 C CA -0.681 58.314 59.018 -0.038 0.000 1.377 105 C CB -1.630 26.077 27.740 -0.055 0.000 2.038 105 C HN 1.147 nan 8.230 nan 0.000 0.457 106 N N 2.216 120.791 118.700 -0.208 0.000 1.298 106 N HA -0.245 4.495 4.740 -0.000 0.000 0.150 106 N C -0.483 174.813 175.510 -0.356 0.000 0.831 106 N CA 1.732 54.565 53.050 -0.363 0.000 0.997 106 N CB -0.645 37.758 38.487 -0.141 0.000 1.257 106 N HN 0.898 nan 8.380 nan 0.000 0.511 107 D N 1.200 121.375 120.400 -0.375 0.000 2.424 107 D HA 0.177 4.817 4.640 -0.000 0.000 0.220 107 D C -0.406 175.751 176.300 -0.238 0.000 1.150 107 D CA 0.541 53.980 54.000 -0.934 0.000 0.831 107 D CB 0.168 40.434 40.800 -0.891 0.000 0.981 107 D HN 0.401 nan 8.370 nan 0.000 0.500 108 Q N -0.224 119.463 119.800 -0.188 0.000 2.421 108 Q HA 0.406 4.746 4.340 -0.000 0.000 0.280 108 Q C -1.058 174.435 176.000 -0.846 0.000 1.085 108 Q CA -0.880 54.714 55.803 -0.349 0.000 0.807 108 Q CB 2.451 31.061 28.738 -0.212 0.000 1.405 108 Q HN 0.062 nan 8.270 nan 0.000 0.419 109 S N -0.274 114.736 115.700 -1.151 0.000 2.545 109 S HA 0.119 4.589 4.470 -0.000 0.000 0.275 109 S C 0.987 175.352 174.600 -0.391 0.000 1.299 109 S CA 0.073 57.648 58.200 -1.041 0.000 1.048 109 S CB 0.824 63.639 63.200 -0.642 0.000 0.938 109 S HN 0.761 nan 8.310 nan 0.000 0.496 110 T N 1.564 115.980 114.554 -0.230 0.000 3.088 110 T HA 0.285 4.635 4.350 -0.000 0.000 0.259 110 T C 1.538 176.192 174.700 -0.077 0.000 1.122 110 T CA 0.789 62.818 62.100 -0.118 0.000 1.095 110 T CB -0.574 68.255 68.868 -0.066 0.000 0.930 110 T HN 1.730 nan 8.240 nan 0.000 0.508 111 G N 0.966 109.724 108.800 -0.070 0.000 2.195 111 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.246 111 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.246 111 G C -0.209 174.688 174.900 -0.005 0.000 0.984 111 G CA 0.078 45.160 45.100 -0.030 0.000 0.633 111 G HN 0.727 nan 8.290 nan 0.000 0.525 112 D N 0.691 121.089 120.400 -0.002 0.000 2.441 112 D HA 0.568 5.207 4.640 -0.000 0.000 0.231 112 D C -0.114 176.203 176.300 0.028 0.000 1.073 112 D CA -0.621 53.386 54.000 0.010 0.000 0.850 112 D CB 0.455 41.257 40.800 0.004 0.000 1.062 112 D HN 0.109 nan 8.370 nan 0.000 0.524 113 I N 3.707 124.298 120.570 0.034 0.000 2.337 113 I HA 0.194 4.364 4.170 -0.000 0.000 0.291 113 I C 0.184 176.323 176.117 0.036 0.000 1.046 113 I CA -0.233 61.095 61.300 0.047 0.000 1.324 113 I CB 0.826 38.855 38.000 0.047 0.000 1.409 113 I HN 0.071 nan 8.210 nan 0.000 0.494 114 K N 4.885 125.309 120.400 0.039 0.000 2.164 114 K HA 0.579 4.899 4.320 -0.000 0.000 0.258 114 K C -0.911 175.708 176.600 0.031 0.000 0.951 114 K CA -0.614 55.691 56.287 0.030 0.000 0.844 114 K CB 1.739 34.254 32.500 0.026 0.000 1.099 114 K HN 0.209 nan 8.250 nan 0.000 0.435 115 V N 4.585 124.515 119.914 0.027 0.000 2.339 115 V HA 0.106 4.226 4.120 -0.000 0.000 0.261 115 V C 0.337 176.444 176.094 0.021 0.000 1.058 115 V CA -0.458 61.859 62.300 0.027 0.000 0.897 115 V CB 0.142 31.983 31.823 0.030 0.000 1.052 115 V HN 0.672 nan 8.190 nan 0.000 0.480 116 I N 4.469 125.050 120.570 0.019 0.000 3.539 116 I HA 0.287 4.457 4.170 -0.000 0.000 0.297 116 I C 1.206 177.327 176.117 0.006 0.000 1.284 116 I CA 0.678 61.984 61.300 0.011 0.000 1.355 116 I CB -1.793 36.212 38.000 0.008 0.000 1.144 116 I HN 0.835 nan 8.210 nan 0.000 0.495 117 G N 0.635 109.441 108.800 0.010 0.000 2.675 117 G HA2 0.234 4.194 3.960 -0.000 0.000 0.686 117 G HA3 0.234 4.194 3.960 -0.000 0.000 0.686 117 G C 0.340 175.248 174.900 0.012 0.000 1.215 117 G CA -0.248 44.856 45.100 0.007 0.000 0.777 117 G HN 0.949 nan 8.290 nan 0.000 0.638 118 G N -0.095 108.712 108.800 0.011 0.000 2.154 118 G HA2 0.021 3.981 3.960 -0.000 0.000 0.186 118 G HA3 0.021 3.981 3.960 -0.000 0.000 0.186 118 G C 0.564 175.470 174.900 0.011 0.000 1.000 118 G CA 0.961 46.071 45.100 0.016 0.000 0.664 118 G HN 1.953 nan 8.290 nan 0.000 0.513 119 D N 1.298 121.706 120.400 0.013 0.000 2.387 119 D HA 0.051 4.691 4.640 -0.000 0.000 0.257 119 D C 1.289 177.569 176.300 -0.033 0.000 1.198 119 D CA 0.691 54.703 54.000 0.019 0.000 0.945 119 D CB -0.169 40.657 40.800 0.045 0.000 0.907 119 D HN 0.466 nan 8.370 nan 0.000 0.518 120 D N 0.440 120.811 120.400 -0.048 0.000 2.403 120 D HA -0.093 4.547 4.640 -0.000 0.000 0.260 120 D C 1.309 177.505 176.300 -0.173 0.000 1.243 120 D CA -0.032 53.911 54.000 -0.095 0.000 0.918 120 D CB 0.329 41.099 40.800 -0.051 0.000 0.939 120 D HN 0.322 nan 8.370 nan 0.000 0.507 121 L N 0.958 122.049 121.223 -0.220 0.000 2.456 121 L HA -0.124 4.216 4.340 -0.000 0.000 0.224 121 L C 2.444 178.828 176.870 -0.811 0.000 1.148 121 L CA 0.944 55.603 54.840 -0.301 0.000 0.825 121 L CB -1.018 41.023 42.059 -0.030 0.000 0.937 121 L HN 0.050 nan 8.230 nan 0.000 0.450 122 S N -2.010 113.064 115.700 -1.043 0.000 2.447 122 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 122 S C 1.877 176.229 174.600 -0.413 0.000 1.006 122 S CA 1.146 58.703 58.200 -1.072 0.000 0.957 122 S CB -0.906 61.959 63.200 -0.558 0.000 0.773 122 S HN 0.607 nan 8.310 nan 0.000 0.507 123 T N -0.573 113.816 114.554 -0.275 0.000 3.113 123 T HA 0.211 4.560 4.350 -0.000 0.000 0.256 123 T C 1.298 175.948 174.700 -0.084 0.000 1.131 123 T CA 0.053 62.075 62.100 -0.131 0.000 1.074 123 T CB -0.394 68.419 68.868 -0.092 0.000 0.944 123 T HN 0.183 nan 8.240 nan 0.000 0.516 124 L N 2.067 123.233 121.223 -0.096 0.000 2.610 124 L HA 0.252 4.592 4.340 -0.000 0.000 0.232 124 L C 1.058 177.947 176.870 0.032 0.000 1.149 124 L CA 0.510 55.341 54.840 -0.015 0.000 0.872 124 L CB -1.361 40.706 42.059 0.012 0.000 0.992 124 L HN 0.270 nan 8.230 nan 0.000 0.447 125 T N 0.524 115.099 114.554 0.034 0.000 2.831 125 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 125 T C 1.314 176.042 174.700 0.048 0.000 0.981 125 T CA 0.840 62.981 62.100 0.068 0.000 1.174 125 T CB 0.160 69.070 68.868 0.071 0.000 0.929 125 T HN 0.581 nan 8.240 nan 0.000 0.532 126 G N 3.104 111.938 108.800 0.056 0.000 2.162 126 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.260 126 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.260 126 G C 0.146 175.078 174.900 0.055 0.000 0.976 126 G CA 0.078 45.208 45.100 0.050 0.000 0.655 126 G HN 0.651 nan 8.290 nan 0.000 0.533 127 K N -0.005 120.428 120.400 0.054 0.000 2.139 127 K HA 0.402 4.722 4.320 -0.000 0.000 0.243 127 K C -0.256 176.383 176.600 0.065 0.000 0.983 127 K CA -0.824 55.500 56.287 0.061 0.000 0.890 127 K CB 0.990 33.517 32.500 0.044 0.000 1.090 127 K HN 0.246 nan 8.250 nan 0.000 0.445 128 N N 0.488 119.234 118.700 0.078 0.000 2.414 128 N HA 0.197 4.937 4.740 -0.000 0.000 0.256 128 N C -1.084 174.459 175.510 0.056 0.000 1.029 128 N CA -0.470 52.614 53.050 0.056 0.000 0.948 128 N CB 1.262 39.781 38.487 0.052 0.000 1.102 128 N HN 0.134 nan 8.380 nan 0.000 0.496 129 V N 3.265 123.211 119.914 0.053 0.000 2.459 129 V HA 0.302 4.422 4.120 -0.000 0.000 0.295 129 V C -0.150 175.988 176.094 0.074 0.000 1.029 129 V CA -0.788 61.547 62.300 0.058 0.000 0.874 129 V CB 1.709 33.565 31.823 0.056 0.000 0.985 129 V HN 0.582 nan 8.190 nan 0.000 0.438 130 L N 6.431 127.699 121.223 0.074 0.000 2.295 130 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 130 L C -0.714 176.220 176.870 0.106 0.000 1.018 130 L CA -0.370 54.529 54.840 0.097 0.000 0.841 130 L CB 1.077 43.170 42.059 0.056 0.000 1.218 130 L HN 0.587 nan 8.230 nan 0.000 0.424 131 I N 5.153 125.800 120.570 0.129 0.000 2.342 131 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 131 I C -0.255 175.966 176.117 0.174 0.000 1.010 131 I CA -0.520 60.852 61.300 0.121 0.000 1.308 131 I CB 1.756 39.820 38.000 0.107 0.000 1.400 131 I HN 0.248 nan 8.210 nan 0.000 0.488 132 V N 5.810 125.830 119.914 0.177 0.000 2.350 132 V HA 0.390 4.510 4.120 -0.000 0.000 0.285 132 V C -0.212 176.048 176.094 0.276 0.000 1.014 132 V CA -0.516 61.941 62.300 0.262 0.000 0.831 132 V CB 1.367 33.364 31.823 0.290 0.000 1.000 132 V HN 0.714 nan 8.190 nan 0.000 0.433 133 E N 2.851 123.258 120.200 0.345 0.000 2.359 133 E HA 0.425 4.775 4.350 -0.000 0.000 0.266 133 E C 0.366 177.123 176.600 0.260 0.000 0.920 133 E CA -0.508 56.042 56.400 0.250 0.000 0.788 133 E CB 1.893 31.694 29.700 0.168 0.000 1.279 133 E HN 0.599 nan 8.360 nan 0.000 0.438 134 D N 2.588 123.076 120.400 0.148 0.000 2.110 134 D HA 0.029 4.669 4.640 -0.000 0.000 0.202 134 D C 0.695 176.991 176.300 -0.006 0.000 0.975 134 D CA 0.800 54.839 54.000 0.066 0.000 0.839 134 D CB 0.307 41.132 40.800 0.041 0.000 0.996 134 D HN 0.364 nan 8.370 nan 0.000 0.464 135 I N -0.672 119.898 120.570 -0.000 0.000 2.787 135 I HA 0.236 4.406 4.170 -0.000 0.000 0.294 135 I C -1.776 174.356 176.117 0.025 0.000 1.365 135 I CA -1.066 60.228 61.300 -0.010 0.000 1.029 135 I CB 2.158 40.118 38.000 -0.067 0.000 1.313 135 I HN -0.247 nan 8.210 nan 0.000 0.431 136 I N 6.677 127.285 120.570 0.064 0.000 2.312 136 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 136 I C 0.210 176.383 176.117 0.093 0.000 1.008 136 I CA 0.237 61.605 61.300 0.113 0.000 1.226 136 I CB 0.803 38.913 38.000 0.183 0.000 1.371 136 I HN 0.696 nan 8.210 nan 0.000 0.468 137 D N 3.504 123.968 120.400 0.106 0.000 2.818 137 D HA -0.027 4.613 4.640 -0.000 0.000 0.250 137 D C 1.711 178.100 176.300 0.150 0.000 1.496 137 D CA 1.291 55.370 54.000 0.131 0.000 1.192 137 D CB 0.521 41.433 40.800 0.187 0.000 0.963 137 D HN 0.490 nan 8.370 nan 0.000 0.259 138 T N -2.298 112.366 114.554 0.184 0.000 2.995 138 T HA 0.215 4.565 4.350 -0.000 0.000 0.269 138 T C 1.589 176.366 174.700 0.128 0.000 1.091 138 T CA 1.561 63.747 62.100 0.143 0.000 1.128 138 T CB 0.122 69.071 68.868 0.136 0.000 0.891 138 T HN 0.472 nan 8.240 nan 0.000 0.492 139 G N 1.055 109.939 108.800 0.140 0.000 2.176 139 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.253 139 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.253 139 G C 0.839 175.773 174.900 0.057 0.000 0.979 139 G CA 0.567 45.743 45.100 0.127 0.000 0.641 139 G HN 0.557 nan 8.290 nan 0.000 0.530 140 K N 0.166 120.612 120.400 0.076 0.000 2.032 140 K HA 0.015 4.335 4.320 -0.000 0.000 0.209 140 K C 2.749 179.365 176.600 0.028 0.000 1.048 140 K CA 2.158 58.475 56.287 0.050 0.000 0.927 140 K CB -0.497 32.047 32.500 0.073 0.000 0.712 140 K HN 0.401 nan 8.250 nan 0.000 0.441 141 T N 0.724 115.312 114.554 0.056 0.000 2.622 141 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 141 T C 1.730 176.416 174.700 -0.025 0.000 1.047 141 T CA 1.758 63.879 62.100 0.036 0.000 1.159 141 T CB -0.246 68.656 68.868 0.056 0.000 0.863 141 T HN 0.115 nan 8.240 nan 0.000 0.422 142 M N 1.200 120.757 119.600 -0.071 0.000 2.159 142 M HA -0.034 4.446 4.480 -0.000 0.000 0.263 142 M C 2.214 178.346 176.300 -0.281 0.000 1.063 142 M CA 1.460 56.642 55.300 -0.196 0.000 1.110 142 M CB -0.702 31.701 32.600 -0.328 0.000 1.374 142 M HN 0.200 nan 8.290 nan 0.000 0.411 143 Q N -1.371 118.282 119.800 -0.245 0.000 2.096 143 Q HA -0.172 4.168 4.340 -0.000 0.000 0.204 143 Q C 1.814 177.751 176.000 -0.104 0.000 0.982 143 Q CA 2.211 57.902 55.803 -0.187 0.000 0.850 143 Q CB -0.193 28.490 28.738 -0.092 0.000 0.901 143 Q HN 0.539 nan 8.270 nan 0.000 0.422 144 T N 1.471 115.987 114.554 -0.064 0.000 2.737 144 T HA -0.116 4.234 4.350 -0.000 0.000 0.265 144 T C 1.811 176.494 174.700 -0.028 0.000 1.038 144 T CA 0.664 62.746 62.100 -0.031 0.000 1.144 144 T CB -0.254 68.610 68.868 -0.006 0.000 0.866 144 T HN 0.211 nan 8.240 nan 0.000 0.434 145 L N 0.505 121.708 121.223 -0.034 0.000 1.989 145 L HA -0.113 4.227 4.340 -0.000 0.000 0.211 145 L C 2.353 179.212 176.870 -0.017 0.000 1.071 145 L CA 1.250 56.081 54.840 -0.015 0.000 0.749 145 L CB -0.387 41.662 42.059 -0.016 0.000 0.890 145 L HN 0.224 nan 8.230 nan 0.000 0.431 146 L N -0.562 120.626 121.223 -0.058 0.000 2.079 146 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 146 L C 2.862 179.717 176.870 -0.025 0.000 1.081 146 L CA 1.860 56.673 54.840 -0.045 0.000 0.752 146 L CB -1.309 40.692 42.059 -0.098 0.000 0.896 146 L HN 0.272 nan 8.230 nan 0.000 0.433 147 S N -1.054 114.625 115.700 -0.035 0.000 2.356 147 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 147 S C 2.075 176.653 174.600 -0.037 0.000 1.032 147 S CA 1.012 59.191 58.200 -0.035 0.000 1.005 147 S CB -0.097 63.083 63.200 -0.034 0.000 0.867 147 S HN 0.382 nan 8.310 nan 0.000 0.449 148 L N 0.902 122.119 121.223 -0.010 0.000 2.046 148 L HA -0.062 4.278 4.340 -0.000 0.000 0.208 148 L C 2.518 179.434 176.870 0.076 0.000 1.077 148 L CA 1.101 55.953 54.840 0.020 0.000 0.747 148 L CB -0.643 41.460 42.059 0.074 0.000 0.896 148 L HN 0.256 nan 8.230 nan 0.000 0.432 149 V N 0.342 120.317 119.914 0.101 0.000 2.270 149 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 149 V C 2.698 178.866 176.094 0.123 0.000 1.043 149 V CA 2.041 64.440 62.300 0.166 0.000 1.014 149 V CB -0.771 31.111 31.823 0.098 0.000 0.645 149 V HN 0.566 nan 8.190 nan 0.000 0.447 150 R N 0.307 120.828 120.500 0.035 0.000 2.200 150 R HA -0.233 4.107 4.340 -0.000 0.000 0.234 150 R C 2.041 178.307 176.300 -0.057 0.000 1.127 150 R CA 1.915 58.019 56.100 0.005 0.000 0.989 150 R CB -0.460 29.836 30.300 -0.007 0.000 0.869 150 R HN 0.578 nan 8.270 nan 0.000 0.459 151 Q N -0.018 119.681 119.800 -0.167 0.000 2.112 151 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 151 Q C 0.907 176.671 176.000 -0.393 0.000 0.987 151 Q CA 2.001 57.587 55.803 -0.360 0.000 0.858 151 Q CB -0.129 28.219 28.738 -0.650 0.000 0.905 151 Q HN 0.583 nan 8.270 nan 0.000 0.420 152 Y N 0.051 120.355 120.300 0.007 0.000 2.471 152 Y HA 0.093 4.643 4.550 -0.000 0.000 0.286 152 Y C 0.051 175.957 175.900 0.010 0.000 1.188 152 Y CA -0.450 57.655 58.100 0.008 0.000 1.286 152 Y CB 0.221 38.686 38.460 0.009 0.000 1.072 152 Y HN 0.056 nan 8.280 nan 0.000 0.517 153 N N 0.448 119.202 118.700 0.091 0.000 2.671 153 N HA -0.132 4.608 4.740 -0.000 0.000 0.261 153 N C -2.908 172.650 175.510 0.081 0.000 1.053 153 N CA 0.402 53.493 53.050 0.068 0.000 0.732 153 N CB -0.711 37.808 38.487 0.054 0.000 0.887 153 N HN 0.273 nan 8.380 nan 0.000 0.546 154 P HA 0.066 nan 4.420 nan 0.000 0.274 154 P C 0.940 178.273 177.300 0.055 0.000 1.246 154 P CA -0.302 62.842 63.100 0.074 0.000 0.795 154 P CB 1.252 32.997 31.700 0.075 0.000 1.006 155 K N 0.561 120.992 120.400 0.053 0.000 2.057 155 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 155 K C 0.977 177.595 176.600 0.029 0.000 1.050 155 K CA 1.184 57.498 56.287 0.045 0.000 0.935 155 K CB 0.039 32.574 32.500 0.059 0.000 0.715 155 K HN 0.524 nan 8.250 nan 0.000 0.439 156 M N 0.086 119.701 119.600 0.026 0.000 2.471 156 M HA 0.277 4.757 4.480 -0.000 0.000 0.284 156 M C -2.087 174.231 176.300 0.031 0.000 1.203 156 M CA -0.750 54.558 55.300 0.012 0.000 0.915 156 M CB 2.364 34.946 32.600 -0.029 0.000 1.734 156 M HN -0.244 nan 8.290 nan 0.000 0.485 157 V N 4.010 123.948 119.914 0.040 0.000 2.525 157 V HA 0.648 4.768 4.120 -0.000 0.000 0.299 157 V C -0.836 175.305 176.094 0.078 0.000 1.034 157 V CA -0.766 61.571 62.300 0.062 0.000 0.863 157 V CB 1.917 33.778 31.823 0.063 0.000 0.999 157 V HN 0.764 nan 8.190 nan 0.000 0.423 158 K N 3.076 123.545 120.400 0.116 0.000 2.318 158 K HA 0.788 5.107 4.320 -0.000 0.000 0.249 158 K C -1.160 175.573 176.600 0.220 0.000 0.942 158 K CA -0.710 55.675 56.287 0.163 0.000 0.808 158 K CB 2.720 35.381 32.500 0.268 0.000 1.189 158 K HN 0.406 nan 8.250 nan 0.000 0.428 159 V N 1.188 121.247 119.914 0.242 0.000 2.487 159 V HA 0.636 4.756 4.120 -0.000 0.000 0.298 159 V C -0.501 175.826 176.094 0.388 0.000 1.028 159 V CA -1.149 61.324 62.300 0.289 0.000 0.860 159 V CB 1.645 33.650 31.823 0.304 0.000 0.991 159 V HN 0.819 nan 8.190 nan 0.000 0.427 160 A N 3.183 126.253 122.820 0.417 0.000 2.287 160 A HA 0.809 5.129 4.320 -0.000 0.000 0.317 160 A C -0.197 177.674 177.584 0.478 0.000 1.220 160 A CA -0.433 51.902 52.037 0.496 0.000 0.835 160 A CB 1.467 20.707 19.000 0.399 0.000 1.180 160 A HN 0.748 nan 8.150 nan 0.000 0.500 161 S N 2.095 118.005 115.700 0.350 0.000 2.502 161 S HA 0.410 4.880 4.470 -0.000 0.000 0.304 161 S C 0.787 175.350 174.600 -0.062 0.000 1.097 161 S CA -0.634 57.683 58.200 0.195 0.000 1.045 161 S CB 0.934 64.227 63.200 0.155 0.000 1.019 161 S HN 0.989 nan 8.310 nan 0.000 0.481 162 L N 6.110 127.051 121.223 -0.471 0.000 2.012 162 L HA 0.282 4.622 4.340 -0.000 0.000 0.210 162 L C -0.144 176.627 176.870 -0.166 0.000 1.073 162 L CA 1.978 56.383 54.840 -0.724 0.000 0.748 162 L CB -0.305 41.251 42.059 -0.838 0.000 0.891 162 L HN 0.701 nan 8.230 nan 0.000 0.431 163 L N -1.293 119.885 121.223 -0.075 0.000 2.341 163 L HA 0.591 4.931 4.340 -0.000 0.000 0.267 163 L C -1.060 175.828 176.870 0.030 0.000 1.009 163 L CA -0.928 53.925 54.840 0.021 0.000 0.819 163 L CB 2.038 44.101 42.059 0.006 0.000 1.323 163 L HN -0.457 nan 8.230 nan 0.000 0.425 164 V N 1.407 121.349 119.914 0.047 0.000 2.569 164 V HA 0.341 4.461 4.120 -0.000 0.000 0.301 164 V C -0.434 175.688 176.094 0.047 0.000 1.044 164 V CA -0.733 61.594 62.300 0.044 0.000 0.874 164 V CB 2.027 33.866 31.823 0.027 0.000 1.002 164 V HN 0.640 nan 8.190 nan 0.000 0.424 165 K N 4.200 124.628 120.400 0.046 0.000 2.156 165 K HA 0.524 4.844 4.320 -0.000 0.000 0.271 165 K C -0.156 176.472 176.600 0.047 0.000 0.995 165 K CA -0.729 55.585 56.287 0.045 0.000 0.890 165 K CB 0.929 33.454 32.500 0.043 0.000 1.073 165 K HN 0.570 nan 8.250 nan 0.000 0.454 166 R N 2.507 123.032 120.500 0.043 0.000 2.248 166 R HA 0.098 4.438 4.340 -0.000 0.000 0.337 166 R C -0.403 175.921 176.300 0.039 0.000 1.106 166 R CA -0.069 56.053 56.100 0.038 0.000 0.959 166 R CB 1.003 31.323 30.300 0.034 0.000 1.075 166 R HN 0.524 nan 8.270 nan 0.000 0.480 167 T N 1.443 116.024 114.554 0.044 0.000 2.916 167 T HA 0.338 4.688 4.350 -0.000 0.000 0.305 167 T C -1.911 172.814 174.700 0.043 0.000 1.119 167 T CA -1.967 60.162 62.100 0.047 0.000 1.008 167 T CB 1.694 70.601 68.868 0.065 0.000 1.129 167 T HN 0.257 nan 8.240 nan 0.000 0.480 168 P HA 0.015 nan 4.420 nan 0.000 0.226 168 P C 0.920 178.241 177.300 0.035 0.000 1.153 168 P CA 0.608 63.726 63.100 0.030 0.000 0.777 168 P CB 0.183 31.898 31.700 0.024 0.000 0.794 169 R N -0.172 120.355 120.500 0.044 0.000 2.275 169 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 169 R C 1.344 177.679 176.300 0.059 0.000 0.989 169 R CA 0.100 56.228 56.100 0.047 0.000 1.016 169 R CB -0.417 29.915 30.300 0.053 0.000 0.918 169 R HN 0.128 nan 8.270 nan 0.000 0.473 170 S N 0.531 116.269 115.700 0.064 0.000 2.560 170 S HA 0.022 4.492 4.470 -0.000 0.000 0.284 170 S C 1.397 176.038 174.600 0.067 0.000 1.327 170 S CA -0.462 57.782 58.200 0.074 0.000 1.055 170 S CB 1.250 64.492 63.200 0.070 0.000 0.868 170 S HN -0.025 nan 8.310 nan 0.000 0.506 171 V N 4.231 124.195 119.914 0.084 0.000 2.951 171 V HA 0.217 4.337 4.120 -0.000 0.000 0.255 171 V C 1.930 178.073 176.094 0.081 0.000 1.088 171 V CA 1.285 63.632 62.300 0.079 0.000 1.109 171 V CB -0.760 31.116 31.823 0.089 0.000 0.724 171 V HN 1.281 nan 8.190 nan 0.000 0.471 172 G N -1.021 107.832 108.800 0.088 0.000 2.163 172 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.213 172 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.213 172 G C 0.048 174.986 174.900 0.064 0.000 0.991 172 G CA 0.023 45.159 45.100 0.060 0.000 0.653 172 G HN 0.488 nan 8.290 nan 0.000 0.518 173 Y N 2.737 123.049 120.300 0.019 0.000 2.511 173 Y HA 0.515 5.065 4.550 -0.000 0.000 0.332 173 Y C 0.361 176.269 175.900 0.014 0.000 1.177 173 Y CA -0.057 58.053 58.100 0.017 0.000 1.422 173 Y CB 0.620 39.095 38.460 0.025 0.000 1.271 173 Y HN 0.097 nan 8.280 nan 0.000 0.550 174 K N 8.590 128.397 120.400 -0.988 0.000 2.376 174 K HA 0.377 4.697 4.320 -0.000 0.000 0.257 174 K C -2.739 173.270 176.600 -0.986 0.000 0.939 174 K CA -1.864 53.989 56.287 -0.722 0.000 0.809 174 K CB 1.743 34.028 32.500 -0.358 0.000 1.121 174 K HN 0.471 nan 8.250 nan 0.000 0.425 175 P HA 0.130 nan 4.420 nan 0.000 0.275 175 P C 0.021 177.205 177.300 -0.193 0.000 1.266 175 P CA -0.277 62.702 63.100 -0.202 0.000 0.793 175 P CB 0.871 32.617 31.700 0.077 0.000 1.074 176 D N -0.956 119.350 120.400 -0.157 0.000 2.194 176 D HA 0.012 4.652 4.640 -0.000 0.000 0.204 176 D C 0.028 175.895 176.300 -0.722 0.000 0.964 176 D CA 1.533 55.254 54.000 -0.466 0.000 0.846 176 D CB 0.066 40.528 40.800 -0.564 0.000 0.962 176 D HN 0.292 nan 8.370 nan 0.000 0.490 177 F N 0.190 120.159 119.950 0.031 0.000 2.547 177 F HA 0.395 4.922 4.527 -0.000 0.000 0.316 177 F C -0.267 175.555 175.800 0.035 0.000 1.121 177 F CA -0.984 57.036 58.000 0.032 0.000 0.911 177 F CB 2.206 41.248 39.000 0.070 0.000 1.179 177 F HN -0.431 nan 8.300 nan 0.000 0.443 178 V N 2.046 122.046 119.914 0.145 0.000 2.623 178 V HA 0.471 4.591 4.120 -0.000 0.000 0.304 178 V C 0.493 176.555 176.094 -0.054 0.000 1.054 178 V CA -0.555 61.772 62.300 0.044 0.000 0.882 178 V CB 1.482 33.301 31.823 -0.008 0.000 1.002 178 V HN 0.973 nan 8.190 nan 0.000 0.424 179 G N 3.692 112.422 108.800 -0.116 0.000 2.454 179 G HA2 0.076 4.036 3.960 -0.000 0.000 0.214 179 G HA3 0.076 4.036 3.960 -0.000 0.000 0.214 179 G C 0.024 174.526 174.900 -0.664 0.000 1.217 179 G CA 0.931 45.808 45.100 -0.372 0.000 0.799 179 G HN 0.445 nan 8.290 nan 0.000 0.538 180 F N -0.642 119.259 119.950 -0.083 0.000 2.565 180 F HA 0.498 5.025 4.527 -0.000 0.000 0.313 180 F C -0.282 175.496 175.800 -0.036 0.000 1.091 180 F CA -1.200 56.763 58.000 -0.061 0.000 0.915 180 F CB 2.377 41.334 39.000 -0.071 0.000 1.208 180 F HN -0.033 nan 8.300 nan 0.000 0.453 181 E N 4.469 124.760 120.200 0.151 0.000 2.113 181 E HA 0.543 4.893 4.350 -0.000 0.000 0.273 181 E C -1.075 175.600 176.600 0.124 0.000 0.924 181 E CA -0.427 56.030 56.400 0.095 0.000 0.764 181 E CB 1.083 30.810 29.700 0.046 0.000 1.104 181 E HN 0.701 nan 8.360 nan 0.000 0.406 182 I N 1.055 121.699 120.570 0.123 0.000 3.023 182 I HA 0.699 4.869 4.170 -0.000 0.000 0.312 182 I C -2.638 173.542 176.117 0.105 0.000 1.056 182 I CA -3.099 58.299 61.300 0.163 0.000 1.033 182 I CB 1.790 39.913 38.000 0.205 0.000 1.233 182 I HN 0.257 nan 8.210 nan 0.000 0.462 183 P HA 0.067 nan 4.420 nan 0.000 0.275 183 P C -0.919 176.378 177.300 -0.005 0.000 1.266 183 P CA -0.094 63.036 63.100 0.050 0.000 0.793 183 P CB 0.336 32.074 31.700 0.063 0.000 1.074 184 D N 1.217 121.617 120.400 0.001 0.000 2.600 184 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 184 D C -0.579 175.711 176.300 -0.018 0.000 1.119 184 D CA 0.394 54.398 54.000 0.007 0.000 1.051 184 D CB -0.789 40.026 40.800 0.024 0.000 1.106 184 D HN 0.095 nan 8.370 nan 0.000 0.491 185 K N 1.738 122.096 120.400 -0.070 0.000 2.422 185 K HA 0.226 4.546 4.320 -0.000 0.000 0.251 185 K C -0.644 175.919 176.600 -0.063 0.000 0.933 185 K CA -1.042 55.181 56.287 -0.106 0.000 0.798 185 K CB 1.754 34.079 32.500 -0.292 0.000 1.238 185 K HN 0.061 nan 8.250 nan 0.000 0.428 186 F N 3.369 123.240 119.950 -0.131 0.000 2.438 186 F HA 0.115 4.642 4.527 -0.000 0.000 0.360 186 F C 0.170 175.869 175.800 -0.168 0.000 1.118 186 F CA -0.521 57.427 58.000 -0.088 0.000 1.164 186 F CB 0.406 39.396 39.000 -0.016 0.000 1.131 186 F HN 0.217 nan 8.300 nan 0.000 0.527 187 V N 5.564 125.161 119.914 -0.530 0.000 2.837 187 V HA 0.886 5.006 4.120 -0.000 0.000 0.310 187 V C -0.492 175.322 176.094 -0.467 0.000 1.059 187 V CA -0.532 61.510 62.300 -0.430 0.000 1.004 187 V CB 1.171 32.793 31.823 -0.334 0.000 1.045 187 V HN 0.684 nan 8.190 nan 0.000 0.465 188 V N -0.865 118.867 119.914 -0.303 0.000 3.160 188 V HA 1.115 5.235 4.120 -0.000 0.000 0.310 188 V C 0.246 176.289 176.094 -0.085 0.000 1.181 188 V CA -0.264 61.914 62.300 -0.202 0.000 1.047 188 V CB 0.872 32.529 31.823 -0.277 0.000 1.068 188 V HN 2.645 nan 8.190 nan 0.000 0.441 189 G N -0.383 108.433 108.800 0.028 0.000 2.619 189 G HA2 0.269 4.229 3.960 -0.000 0.000 0.686 189 G HA3 0.269 4.229 3.960 -0.000 0.000 0.686 189 G C -0.600 174.400 174.900 0.167 0.000 1.256 189 G CA 0.317 45.476 45.100 0.097 0.000 0.826 189 G HN 2.558 nan 8.290 nan 0.000 0.619 190 Y N -0.979 119.331 120.300 0.017 0.000 3.234 190 Y HA 0.003 4.553 4.550 -0.000 0.000 0.207 190 Y C 1.780 177.660 175.900 -0.034 0.000 1.316 190 Y CA 2.765 60.867 58.100 0.002 0.000 1.309 190 Y CB -1.333 37.135 38.460 0.014 0.000 1.408 190 Y HN 2.660 nan 8.280 nan 0.000 0.544 191 A N -1.945 120.830 122.820 -0.074 0.000 3.737 191 A HA -0.286 4.034 4.320 -0.000 0.000 0.260 191 A C 0.124 177.742 177.584 0.055 0.000 1.021 191 A CA 0.910 52.924 52.037 -0.039 0.000 1.356 191 A CB -1.839 16.977 19.000 -0.308 0.000 1.043 191 A HN 0.595 nan 8.150 nan 0.000 0.877 192 L N 2.596 123.843 121.223 0.041 0.000 2.331 192 L HA 0.520 4.860 4.340 -0.000 0.000 0.278 192 L C 0.523 177.431 176.870 0.063 0.000 1.106 192 L CA 0.641 55.487 54.840 0.011 0.000 0.824 192 L CB 0.816 42.835 42.059 -0.067 0.000 1.142 192 L HN 0.516 nan 8.230 nan 0.000 0.443 193 D N 1.699 122.160 120.400 0.101 0.000 2.467 193 D HA 0.231 4.871 4.640 -0.000 0.000 0.245 193 D C -1.260 175.275 176.300 0.392 0.000 1.038 193 D CA -0.515 53.619 54.000 0.222 0.000 1.038 193 D CB 1.612 42.510 40.800 0.164 0.000 1.278 193 D HN 0.346 nan 8.370 nan 0.000 0.564 194 Y N 0.591 121.117 120.300 0.375 0.000 2.488 194 Y HA 0.240 4.790 4.550 -0.000 0.000 0.330 194 Y C -0.504 175.597 175.900 0.334 0.000 1.013 194 Y CA -0.797 57.570 58.100 0.444 0.000 1.304 194 Y CB -0.073 38.665 38.460 0.464 0.000 1.098 194 Y HN 0.396 nan 8.280 nan 0.000 0.498 195 N N 5.114 123.761 118.700 -0.088 0.000 2.738 195 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 195 N C -0.145 175.429 175.510 0.106 0.000 1.047 195 N CA 1.508 54.535 53.050 -0.039 0.000 0.707 195 N CB -0.680 37.731 38.487 -0.127 0.000 0.937 195 N HN 0.889 nan 8.380 nan 0.000 0.545 196 E N -4.273 115.967 120.200 0.065 0.000 4.028 196 E HA -0.262 4.088 4.350 -0.000 0.000 0.343 196 E C -0.253 176.237 176.600 -0.184 0.000 0.700 196 E CA 1.309 57.679 56.400 -0.050 0.000 1.288 196 E CB -1.585 28.039 29.700 -0.126 0.000 1.677 196 E HN 0.704 nan 8.360 nan 0.000 0.424 197 Y N -0.551 119.738 120.300 -0.018 0.000 2.432 197 Y HA 0.439 4.989 4.550 -0.000 0.000 0.322 197 Y C 1.340 177.173 175.900 -0.112 0.000 1.246 197 Y CA -0.045 57.926 58.100 -0.215 0.000 1.268 197 Y CB 0.508 38.548 38.460 -0.700 0.000 1.276 197 Y HN -0.045 nan 8.280 nan 0.000 0.499 198 F N -1.746 118.180 119.950 -0.040 0.000 2.656 198 F HA -0.322 4.205 4.527 -0.000 0.000 0.381 198 F C 1.515 177.291 175.800 -0.040 0.000 0.603 198 F CA 0.350 58.185 58.000 -0.276 0.000 1.335 198 F CB -1.116 37.700 39.000 -0.308 0.000 1.836 198 F HN 0.549 nan 8.300 nan 0.000 0.290 199 R N 0.818 121.416 120.500 0.164 0.000 2.090 199 R HA -0.093 4.247 4.340 -0.000 0.000 0.228 199 R C 0.969 177.378 176.300 0.181 0.000 1.110 199 R CA 1.480 57.677 56.100 0.161 0.000 0.973 199 R CB -0.373 30.017 30.300 0.150 0.000 0.869 199 R HN 0.450 nan 8.270 nan 0.000 0.440 200 D N 1.130 121.660 120.400 0.217 0.000 2.982 200 D HA 0.027 4.667 4.640 -0.000 0.000 0.238 200 D C -0.402 176.060 176.300 0.269 0.000 1.168 200 D CA 0.080 54.218 54.000 0.230 0.000 0.947 200 D CB -0.140 40.799 40.800 0.232 0.000 1.147 200 D HN -0.062 nan 8.370 nan 0.000 0.450 201 L N 0.327 121.669 121.223 0.198 0.000 2.438 201 L HA 0.297 4.637 4.340 -0.000 0.000 0.270 201 L C 0.683 177.601 176.870 0.079 0.000 0.972 201 L CA -0.597 54.340 54.840 0.162 0.000 0.831 201 L CB 1.554 43.719 42.059 0.178 0.000 1.273 201 L HN -0.053 nan 8.230 nan 0.000 0.405 202 N N 1.556 120.216 118.700 -0.066 0.000 2.043 202 N HA -0.112 4.628 4.740 -0.000 0.000 0.193 202 N C -0.375 175.066 175.510 -0.116 0.000 1.037 202 N CA 1.094 54.011 53.050 -0.221 0.000 0.851 202 N CB 0.043 38.176 38.487 -0.590 0.000 1.027 202 N HN 0.682 nan 8.380 nan 0.000 0.422 203 H N -0.924 118.187 119.070 0.069 0.000 2.496 203 H HA 0.333 4.889 4.556 -0.000 0.000 0.342 203 H C -0.548 174.774 175.328 -0.010 0.000 1.170 203 H CA -1.029 55.010 56.048 -0.015 0.000 1.274 203 H CB 1.689 31.375 29.762 -0.127 0.000 1.538 203 H HN -0.199 nan 8.280 nan 0.000 0.542 204 V N 2.598 122.549 119.914 0.062 0.000 2.406 204 V HA 0.123 4.243 4.120 -0.000 0.000 0.272 204 V C -0.073 176.037 176.094 0.027 0.000 1.043 204 V CA -0.123 62.183 62.300 0.010 0.000 0.915 204 V CB -0.105 31.679 31.823 -0.063 0.000 0.988 204 V HN 0.827 nan 8.190 nan 0.000 0.466 205 C N 4.358 123.645 119.300 -0.021 0.000 2.871 205 C HA 0.759 5.219 4.460 -0.000 0.000 0.351 205 C C 0.027 174.921 174.990 -0.160 0.000 1.338 205 C CA -0.839 58.157 59.018 -0.037 0.000 1.686 205 C CB 1.972 29.687 27.740 -0.042 0.000 2.135 205 C HN 0.535 nan 8.230 nan 0.000 0.476 206 V N 1.820 121.630 119.914 -0.173 0.000 2.459 206 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 206 V C -0.089 175.863 176.094 -0.237 0.000 1.029 206 V CA -0.169 61.983 62.300 -0.247 0.000 0.874 206 V CB 1.381 33.046 31.823 -0.263 0.000 0.985 206 V HN 0.614 nan 8.190 nan 0.000 0.438 207 I N 3.545 123.946 120.570 -0.281 0.000 2.575 207 I HA 0.313 4.483 4.170 -0.000 0.000 0.285 207 I C 0.993 176.988 176.117 -0.204 0.000 1.085 207 I CA 0.042 61.138 61.300 -0.341 0.000 1.403 207 I CB 1.003 38.727 38.000 -0.460 0.000 1.409 207 I HN 0.736 nan 8.210 nan 0.000 0.557 208 S N 3.346 118.958 115.700 -0.147 0.000 2.624 208 S HA 0.146 4.616 4.470 -0.000 0.000 0.263 208 S C 0.811 175.358 174.600 -0.087 0.000 1.287 208 S CA -0.507 57.644 58.200 -0.082 0.000 0.990 208 S CB 1.492 64.675 63.200 -0.029 0.000 0.950 208 S HN 0.738 nan 8.310 nan 0.000 0.561 209 E N 0.360 120.525 120.200 -0.058 0.000 2.077 209 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 209 E C 2.206 178.782 176.600 -0.039 0.000 0.989 209 E CA 1.685 58.054 56.400 -0.052 0.000 0.800 209 E CB -0.420 29.260 29.700 -0.033 0.000 0.746 209 E HN 0.943 nan 8.360 nan 0.000 0.452 210 T N -2.098 112.443 114.554 -0.021 0.000 2.962 210 T HA -0.054 4.296 4.350 -0.000 0.000 0.270 210 T C 1.843 176.542 174.700 -0.001 0.000 1.088 210 T CA 1.200 63.294 62.100 -0.010 0.000 1.127 210 T CB -0.211 68.657 68.868 -0.000 0.000 0.883 210 T HN 0.170 nan 8.240 nan 0.000 0.493 211 G N 1.305 110.111 108.800 0.009 0.000 2.394 211 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.214 211 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.214 211 G C 1.742 176.682 174.900 0.066 0.000 1.176 211 G CA 0.361 45.518 45.100 0.096 0.000 0.786 211 G HN 0.511 nan 8.290 nan 0.000 0.533 212 K N 0.616 120.925 120.400 -0.151 0.000 2.147 212 K HA 0.045 4.365 4.320 -0.000 0.000 0.205 212 K C 2.845 179.504 176.600 0.098 0.000 1.049 212 K CA 0.909 57.036 56.287 -0.266 0.000 0.936 212 K CB -0.121 32.210 32.500 -0.281 0.000 0.722 212 K HN 0.283 nan 8.250 nan 0.000 0.446 213 A N 1.845 124.690 122.820 0.042 0.000 1.897 213 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 213 A C 2.071 179.675 177.584 0.034 0.000 1.181 213 A CA 1.310 53.374 52.037 0.046 0.000 0.620 213 A CB -0.265 18.738 19.000 0.006 0.000 0.821 213 A HN 0.185 nan 8.150 nan 0.000 0.443 214 K N -1.587 118.797 120.400 -0.028 0.000 2.057 214 K HA -0.150 4.170 4.320 -0.000 0.000 0.207 214 K C 1.050 177.516 176.600 -0.223 0.000 1.049 214 K CA 1.585 57.758 56.287 -0.190 0.000 0.931 214 K CB -0.242 32.035 32.500 -0.372 0.000 0.714 214 K HN 0.527 nan 8.250 nan 0.000 0.440 215 Y N 1.196 121.605 120.300 0.182 0.000 2.468 215 Y HA 0.170 4.720 4.550 -0.000 0.000 0.268 215 Y C 0.294 176.359 175.900 0.274 0.000 1.177 215 Y CA -0.179 58.062 58.100 0.236 0.000 1.265 215 Y CB 0.113 38.829 38.460 0.427 0.000 1.103 215 Y HN -0.056 nan 8.280 nan 0.000 0.522 216 K N 1.753 122.368 120.400 0.358 0.000 2.524 216 K HA 0.240 4.560 4.320 -0.000 0.000 0.279 216 K C 0.538 177.200 176.600 0.104 0.000 0.993 216 K CA 0.140 56.560 56.287 0.221 0.000 1.030 216 K CB 0.448 33.042 32.500 0.157 0.000 0.891 216 K HN 0.217 nan 8.250 nan 0.000 0.488 217 A N 0.000 122.841 122.820 0.034 0.000 2.254 217 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 217 A CA 0.000 52.050 52.037 0.021 0.000 0.836 217 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 217 A HN 0.000 nan 8.150 nan 0.000 0.486