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 3fin_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 0.000 176.324 176.300 0.040 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 K N 0.940 121.361 120.400 0.035 0.000 4.789 2 K HA -0.210 4.110 4.320 0.000 0.000 0.520 2 K C -0.195 176.435 176.600 0.051 0.000 1.309 2 K CA 1.881 58.191 56.287 0.038 0.000 1.141 2 K CB -0.751 31.771 32.500 0.036 0.000 1.885 2 K HN 0.858 nan 8.250 nan 0.000 0.283 3 E N 0.362 120.593 120.200 0.050 0.000 2.671 3 E HA 0.038 4.389 4.350 0.000 0.000 0.204 3 E C -0.452 176.180 176.600 0.052 0.000 0.940 3 E CA -0.494 55.947 56.400 0.069 0.000 1.328 3 E CB 0.378 30.126 29.700 0.081 0.000 1.214 3 E HN 0.263 nan 8.360 nan 0.000 0.624 4 V N 2.710 122.641 119.914 0.029 0.000 2.420 4 V HA 0.173 4.293 4.120 0.000 0.000 0.274 4 V C 1.109 177.202 176.094 -0.003 0.000 1.003 4 V CA 0.791 63.094 62.300 0.005 0.000 1.092 4 V CB -0.027 31.799 31.823 0.003 0.000 1.002 4 V HN 0.428 nan 8.190 nan 0.000 0.473 5 A N 5.763 128.559 122.820 -0.039 0.000 2.911 5 A HA 0.662 4.982 4.320 0.000 0.000 0.202 5 A C 0.209 177.764 177.584 -0.048 0.000 2.026 5 A CA -0.087 51.913 52.037 -0.062 0.000 0.923 5 A CB 0.367 19.251 19.000 -0.192 0.000 1.859 5 A HN 0.834 nan 8.150 nan 0.000 0.782 6 V N -0.590 119.288 119.914 -0.060 0.000 2.722 6 V HA 0.161 4.281 4.120 0.000 0.000 0.260 6 V C -1.104 175.000 176.094 0.017 0.000 0.941 6 V CA -0.535 61.755 62.300 -0.017 0.000 0.888 6 V CB 0.459 32.272 31.823 -0.017 0.000 1.059 6 V HN 0.683 nan 8.190 nan 0.000 0.486 7 Y N 3.210 123.441 120.300 -0.115 0.000 2.702 7 Y HA 0.367 4.918 4.550 0.000 0.000 0.336 7 Y C 0.313 176.171 175.900 -0.069 0.000 1.235 7 Y CA 0.168 58.206 58.100 -0.104 0.000 1.492 7 Y CB 0.896 39.300 38.460 -0.093 0.000 1.308 7 Y HN 0.726 nan 8.280 nan 0.000 0.589 8 Q N 6.479 126.081 119.800 -0.331 0.000 2.368 8 Q HA 0.374 4.714 4.340 0.000 0.000 0.263 8 Q C -0.720 174.919 176.000 -0.601 0.000 1.009 8 Q CA -0.507 55.067 55.803 -0.382 0.000 0.818 8 Q CB 0.073 28.715 28.738 -0.161 0.000 1.239 8 Q HN 0.728 nan 8.270 nan 0.000 0.464 9 I N 7.619 127.890 120.570 -0.498 0.000 3.310 9 I HA -0.214 3.956 4.170 0.000 0.000 0.345 9 I C -1.373 174.577 176.117 -0.277 0.000 1.215 9 I CA -0.096 60.975 61.300 -0.381 0.000 1.472 9 I CB 0.349 38.227 38.000 -0.204 0.000 1.305 9 I HN 0.681 nan 8.210 nan 0.000 0.500 10 P HA -0.007 nan 4.420 nan 0.000 0.215 10 P C 0.977 178.241 177.300 -0.060 0.000 1.157 10 P CA 1.033 64.070 63.100 -0.105 0.000 0.869 10 P CB 0.787 32.470 31.700 -0.028 0.000 0.781 11 V N -1.133 118.753 119.914 -0.047 0.000 5.433 11 V HA 0.143 4.263 4.120 0.000 0.000 0.113 11 V C 2.398 178.474 176.094 -0.029 0.000 0.910 11 V CA -0.152 62.133 62.300 -0.025 0.000 1.337 11 V CB -0.758 31.061 31.823 -0.006 0.000 2.216 11 V HN -0.184 nan 8.190 nan 0.000 0.473 12 L N 1.379 122.591 121.223 -0.018 0.000 2.249 12 L HA 0.160 4.501 4.340 0.000 0.000 0.207 12 L C 1.173 178.030 176.870 -0.022 0.000 1.090 12 L CA 0.660 55.489 54.840 -0.017 0.000 0.802 12 L CB -0.205 41.850 42.059 -0.007 0.000 0.947 12 L HN 0.504 nan 8.230 nan 0.000 0.453 13 S N 0.283 115.973 115.700 -0.017 0.000 2.516 13 S HA 0.207 4.677 4.470 0.000 0.000 0.282 13 S C -2.160 172.411 174.600 -0.049 0.000 1.286 13 S CA -1.226 56.969 58.200 -0.009 0.000 1.066 13 S CB 0.358 63.577 63.200 0.031 0.000 0.884 13 S HN -0.095 nan 8.310 nan 0.000 0.491 14 P HA 0.036 nan 4.420 nan 0.000 0.282 14 P C -0.414 176.817 177.300 -0.114 0.000 1.294 14 P CA -0.156 62.907 63.100 -0.060 0.000 0.852 14 P CB 0.176 31.862 31.700 -0.025 0.000 1.287 15 S N -0.494 115.151 115.700 -0.091 0.000 2.466 15 S HA 0.504 4.974 4.470 0.000 0.000 0.313 15 S C 0.610 175.234 174.600 0.040 0.000 1.078 15 S CA -0.638 57.494 58.200 -0.114 0.000 1.115 15 S CB 0.284 63.424 63.200 -0.101 0.000 1.006 15 S HN 0.561 nan 8.310 nan 0.000 0.487 16 G N 2.395 111.354 108.800 0.266 0.000 2.468 16 G HA2 0.574 4.534 3.960 0.000 0.000 0.264 16 G HA3 0.574 4.534 3.960 0.000 0.000 0.264 16 G C -0.190 174.828 174.900 0.197 0.000 1.460 16 G CA -0.718 44.562 45.100 0.301 0.000 1.060 16 G HN 0.623 nan 8.290 nan 0.000 0.543 17 R N -1.771 118.778 120.500 0.082 0.000 2.664 17 R HA 0.403 4.743 4.340 0.000 0.000 0.260 17 R C -0.285 175.966 176.300 -0.083 0.000 1.062 17 R CA -0.789 55.314 56.100 0.005 0.000 0.902 17 R CB 2.202 32.501 30.300 -0.001 0.000 1.258 17 R HN 0.602 nan 8.270 nan 0.000 0.465 18 R N 0.996 121.408 120.500 -0.147 0.000 3.287 18 R HA 0.468 4.808 4.340 0.000 0.000 0.221 18 R C -0.967 175.268 176.300 -0.108 0.000 1.684 18 R CA -0.409 55.585 56.100 -0.177 0.000 0.976 18 R CB 1.433 31.533 30.300 -0.334 0.000 2.102 18 R HN 0.854 nan 8.270 nan 0.000 0.541 19 E N -0.147 120.013 120.200 -0.067 0.000 2.377 19 E HA 0.277 4.627 4.350 0.000 0.000 0.277 19 E C -1.747 174.945 176.600 0.153 0.000 1.190 19 E CA -0.803 55.622 56.400 0.042 0.000 0.917 19 E CB 0.854 30.572 29.700 0.030 0.000 1.296 19 E HN 0.325 nan 8.360 nan 0.000 0.417 20 L N 1.295 122.624 121.223 0.176 0.000 3.141 20 L HA 0.482 4.822 4.340 0.000 0.000 0.254 20 L C 0.395 177.344 176.870 0.133 0.000 0.951 20 L CA 0.112 55.062 54.840 0.183 0.000 1.138 20 L CB 1.267 43.501 42.059 0.292 0.000 1.685 20 L HN 1.073 nan 8.230 nan 0.000 0.556 21 A N 2.681 125.553 122.820 0.087 0.000 5.122 21 A HA -0.303 4.017 4.320 0.000 0.000 0.975 21 A C 1.695 179.322 177.584 0.072 0.000 1.456 21 A CA 1.962 54.038 52.037 0.065 0.000 3.275 21 A CB -1.109 17.917 19.000 0.044 0.000 1.697 21 A HN 1.426 nan 8.150 nan 0.000 1.014 22 A N -1.518 121.337 122.820 0.058 0.000 2.248 22 A HA 0.063 4.384 4.320 0.000 0.000 0.210 22 A C 1.146 178.779 177.584 0.080 0.000 1.174 22 A CA 1.614 53.687 52.037 0.061 0.000 0.750 22 A CB -0.671 18.357 19.000 0.045 0.000 0.780 22 A HN 0.607 nan 8.150 nan 0.000 0.478 23 D N -0.483 119.972 120.400 0.092 0.000 2.352 23 D HA 0.133 4.773 4.640 0.000 0.000 0.232 23 D C 0.380 176.798 176.300 0.196 0.000 1.055 23 D CA 0.419 54.496 54.000 0.127 0.000 0.891 23 D CB 0.359 41.210 40.800 0.085 0.000 0.897 23 D HN 0.241 nan 8.370 nan 0.000 0.529 24 L N 0.062 121.376 121.223 0.153 0.000 2.309 24 L HA 0.303 4.643 4.340 0.000 0.000 0.240 24 L C -2.360 174.574 176.870 0.106 0.000 1.136 24 L CA -1.900 53.031 54.840 0.151 0.000 0.985 24 L CB 1.336 43.481 42.059 0.143 0.000 1.572 24 L HN -0.327 nan 8.230 nan 0.000 0.426 25 P HA 0.057 nan 4.420 nan 0.000 0.252 25 P C -0.672 176.663 177.300 0.060 0.000 1.183 25 P CA 0.475 63.616 63.100 0.068 0.000 0.973 25 P CB 0.425 32.159 31.700 0.057 0.000 0.990 26 A N 4.695 127.550 122.820 0.059 0.000 2.834 26 A HA 0.342 4.662 4.320 0.000 0.000 0.205 26 A C 0.034 177.645 177.584 0.045 0.000 1.761 26 A CA -0.173 51.894 52.037 0.050 0.000 1.709 26 A CB 0.373 19.404 19.000 0.052 0.000 1.488 26 A HN 0.363 nan 8.150 nan 0.000 0.457 27 E N 1.309 121.536 120.200 0.046 0.000 2.400 27 E HA 0.377 4.727 4.350 0.000 0.000 0.232 27 E C -1.313 175.318 176.600 0.051 0.000 0.988 27 E CA -0.595 55.831 56.400 0.044 0.000 0.823 27 E CB 0.449 30.173 29.700 0.039 0.000 1.246 27 E HN 0.474 nan 8.360 nan 0.000 0.441 28 I N 0.058 120.660 120.570 0.053 0.000 2.648 28 I HA 0.071 4.242 4.170 0.000 0.000 0.284 28 I C 0.334 176.490 176.117 0.065 0.000 1.153 28 I CA -0.208 61.128 61.300 0.060 0.000 1.426 28 I CB 0.095 38.130 38.000 0.058 0.000 1.381 28 I HN 0.173 nan 8.210 nan 0.000 0.571 29 N N 7.002 125.748 118.700 0.078 0.000 2.626 29 N HA 0.371 5.111 4.740 0.000 0.000 0.242 29 N C -2.051 173.532 175.510 0.120 0.000 1.005 29 N CA -2.048 51.060 53.050 0.097 0.000 0.905 29 N CB 1.554 40.104 38.487 0.105 0.000 1.128 29 N HN 0.291 nan 8.380 nan 0.000 0.512 30 P HA -0.193 nan 4.420 nan 0.000 0.215 30 P C 1.019 178.439 177.300 0.199 0.000 1.163 30 P CA 1.450 64.628 63.100 0.130 0.000 0.894 30 P CB 0.147 31.903 31.700 0.093 0.000 0.791 31 H N -0.615 118.531 119.070 0.126 0.000 2.254 31 H HA -0.158 4.399 4.556 0.000 0.000 0.294 31 H C 1.987 177.494 175.328 0.300 0.000 1.071 31 H CA 1.863 58.039 56.048 0.213 0.000 1.228 31 H CB -1.174 28.679 29.762 0.153 0.000 1.358 31 H HN -0.095 nan 8.280 nan 0.000 0.495 32 L N -0.746 120.540 121.223 0.105 0.000 2.010 32 L HA -0.265 4.075 4.340 0.000 0.000 0.219 32 L C 2.477 179.358 176.870 0.017 0.000 1.077 32 L CA 1.728 56.575 54.840 0.011 0.000 0.773 32 L CB -0.521 41.583 42.059 0.076 0.000 0.892 32 L HN 0.392 nan 8.230 nan 0.000 0.436 33 L N -0.511 120.764 121.223 0.087 0.000 1.978 33 L HA -0.313 4.028 4.340 0.000 0.000 0.218 33 L C 2.169 179.118 176.870 0.131 0.000 1.075 33 L CA 2.624 57.527 54.840 0.104 0.000 0.767 33 L CB -1.037 41.098 42.059 0.128 0.000 0.890 33 L HN 0.582 nan 8.230 nan 0.000 0.434 34 W N 0.669 121.957 121.300 -0.020 0.000 2.317 34 W HA -0.276 4.384 4.660 0.000 0.000 0.318 34 W C 2.590 179.095 176.519 -0.023 0.000 1.227 34 W CA 2.263 59.604 57.345 -0.006 0.000 1.269 34 W CB -0.560 28.892 29.460 -0.013 0.000 1.155 34 W HN 0.353 nan 8.180 nan 0.000 0.484 35 E N -0.343 119.709 120.200 -0.247 0.000 2.108 35 E HA -0.324 4.026 4.350 0.000 0.000 0.203 35 E C 1.987 178.429 176.600 -0.263 0.000 1.022 35 E CA 2.892 59.024 56.400 -0.447 0.000 0.823 35 E CB -0.432 29.102 29.700 -0.276 0.000 0.744 35 E HN 0.217 nan 8.360 nan 0.000 0.456 36 V N 0.137 119.980 119.914 -0.117 0.000 2.407 36 V HA -0.247 3.873 4.120 0.000 0.000 0.248 36 V C 2.280 178.433 176.094 0.098 0.000 1.055 36 V CA 1.494 63.798 62.300 0.007 0.000 1.049 36 V CB -0.380 31.456 31.823 0.022 0.000 0.662 36 V HN 0.195 nan 8.190 nan 0.000 0.455 37 V N 0.217 120.124 119.914 -0.012 0.000 2.283 37 V HA -0.229 3.891 4.120 0.000 0.000 0.243 37 V C 2.510 178.524 176.094 -0.133 0.000 1.039 37 V CA 2.250 64.552 62.300 0.004 0.000 1.016 37 V CB -0.838 31.036 31.823 0.085 0.000 0.650 37 V HN 0.516 nan 8.190 nan 0.000 0.449 38 R N -0.553 119.751 120.500 -0.327 0.000 2.132 38 R HA -0.310 4.030 4.340 0.000 0.000 0.233 38 R C 2.172 178.407 176.300 -0.109 0.000 1.125 38 R CA 2.836 58.759 56.100 -0.296 0.000 0.914 38 R CB -0.811 29.172 30.300 -0.528 0.000 0.845 38 R HN 0.560 nan 8.270 nan 0.000 0.431 39 W N 1.716 122.883 121.300 -0.222 0.000 2.277 39 W HA -0.335 4.325 4.660 0.000 0.000 0.327 39 W C 2.204 178.540 176.519 -0.305 0.000 1.284 39 W CA 2.368 59.502 57.345 -0.351 0.000 1.277 39 W CB -0.520 28.676 29.460 -0.440 0.000 1.141 39 W HN 0.319 nan 8.180 nan 0.000 0.482 40 Q N -0.260 119.353 119.800 -0.311 0.000 2.030 40 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 40 Q C 2.330 178.010 176.000 -0.534 0.000 0.986 40 Q CA 2.279 57.750 55.803 -0.553 0.000 0.843 40 Q CB -0.904 27.712 28.738 -0.204 0.000 0.904 40 Q HN 0.437 nan 8.270 nan 0.000 0.420 41 L N -0.188 120.785 121.223 -0.418 0.000 2.551 41 L HA -0.096 4.245 4.340 0.000 0.000 0.228 41 L C 2.036 178.726 176.870 -0.300 0.000 1.153 41 L CA 0.361 54.965 54.840 -0.394 0.000 0.851 41 L CB -0.280 41.565 42.059 -0.357 0.000 0.959 41 L HN 0.166 nan 8.230 nan 0.000 0.451 42 A N 1.000 123.649 122.820 -0.284 0.000 1.909 42 A HA -0.069 4.251 4.320 0.000 0.000 0.210 42 A C 2.242 179.705 177.584 -0.202 0.000 1.273 42 A CA 0.642 52.575 52.037 -0.174 0.000 0.654 42 A CB -0.192 18.828 19.000 0.033 0.000 0.945 42 A HN 0.350 nan 8.150 nan 0.000 0.471 43 K N 0.997 121.163 120.400 -0.390 0.000 2.089 43 K HA -0.278 4.042 4.320 0.000 0.000 0.210 43 K C 1.736 178.171 176.600 -0.274 0.000 1.048 43 K CA 1.956 58.007 56.287 -0.395 0.000 0.926 43 K CB -0.558 31.476 32.500 -0.777 0.000 0.714 43 K HN 0.559 nan 8.250 nan 0.000 0.448 44 R N 1.265 121.578 120.500 -0.312 0.000 2.316 44 R HA 0.025 4.365 4.340 0.000 0.000 0.202 44 R C 0.732 176.937 176.300 -0.158 0.000 1.029 44 R CA 0.044 56.008 56.100 -0.228 0.000 1.018 44 R CB -0.332 29.816 30.300 -0.253 0.000 0.888 44 R HN 0.061 nan 8.270 nan 0.000 0.471 45 R N 2.523 122.935 120.500 -0.147 0.000 2.404 45 R HA 0.008 4.348 4.340 0.000 0.000 0.315 45 R C -0.275 176.009 176.300 -0.027 0.000 1.032 45 R CA -0.053 55.974 56.100 -0.121 0.000 0.992 45 R CB 0.420 30.586 30.300 -0.223 0.000 0.959 45 R HN 0.147 nan 8.270 nan 0.000 0.428 46 R N 3.813 124.290 120.500 -0.038 0.000 3.710 46 R HA 0.086 4.427 4.340 0.000 0.000 0.201 46 R C -0.310 176.012 176.300 0.038 0.000 1.641 46 R CA -0.025 56.072 56.100 -0.004 0.000 1.390 46 R CB -0.045 30.240 30.300 -0.025 0.000 1.341 46 R HN 0.769 nan 8.270 nan 0.000 0.728 47 G N 1.906 110.776 108.800 0.116 0.000 2.363 47 G HA2 -0.003 3.957 3.960 0.000 0.000 0.285 47 G HA3 -0.003 3.957 3.960 0.000 0.000 0.285 47 G C 0.221 175.176 174.900 0.092 0.000 1.084 47 G CA 0.030 45.238 45.100 0.180 0.000 1.216 47 G HN 0.567 nan 8.290 nan 0.000 0.429 48 T N -0.788 113.809 114.554 0.071 0.000 4.003 48 T HA 0.532 4.883 4.350 0.000 0.000 0.239 48 T C 0.120 174.843 174.700 0.039 0.000 0.992 48 T CA -0.005 62.120 62.100 0.041 0.000 1.317 48 T CB 0.706 69.587 68.868 0.022 0.000 0.940 48 T HN 0.833 nan 8.240 nan 0.000 0.593 49 A N 1.394 124.247 122.820 0.055 0.000 2.582 49 A HA 0.741 5.061 4.320 0.000 0.000 0.336 49 A C 0.407 178.014 177.584 0.039 0.000 1.445 49 A CA -0.599 51.467 52.037 0.048 0.000 0.997 49 A CB 0.186 19.226 19.000 0.067 0.000 1.148 49 A HN 0.610 nan 8.150 nan 0.000 0.514 50 S N 2.083 117.799 115.700 0.027 0.000 2.549 50 S HA 0.835 5.305 4.470 0.000 0.000 0.297 50 S C -0.096 174.515 174.600 0.019 0.000 1.115 50 S CA 0.209 58.422 58.200 0.021 0.000 1.059 50 S CB 1.053 64.260 63.200 0.012 0.000 1.046 50 S HN 1.282 nan 8.310 nan 0.000 0.506 51 T N 1.238 115.804 114.554 0.020 0.000 2.993 51 T HA 0.497 4.847 4.350 0.000 0.000 0.312 51 T C -1.301 173.405 174.700 0.010 0.000 1.115 51 T CA -1.028 61.082 62.100 0.017 0.000 1.027 51 T CB 0.922 69.807 68.868 0.029 0.000 1.116 51 T HN 0.603 nan 8.240 nan 0.000 0.464 52 K N 1.981 122.381 120.400 -0.001 0.000 2.322 52 K HA 0.434 4.754 4.320 0.000 0.000 0.283 52 K C 0.854 177.449 176.600 -0.008 0.000 1.042 52 K CA -0.447 55.833 56.287 -0.012 0.000 0.958 52 K CB 1.089 33.571 32.500 -0.030 0.000 0.984 52 K HN 0.712 nan 8.250 nan 0.000 0.473 53 T N 0.911 115.459 114.554 -0.010 0.000 2.801 53 T HA 0.031 4.382 4.350 0.000 0.000 0.324 53 T C 1.553 176.240 174.700 -0.022 0.000 1.088 53 T CA -0.121 61.970 62.100 -0.016 0.000 0.975 53 T CB 0.676 69.537 68.868 -0.013 0.000 1.316 53 T HN 0.701 nan 8.240 nan 0.000 0.533 54 R N -0.543 119.938 120.500 -0.031 0.000 2.088 54 R HA -0.037 4.303 4.340 0.000 0.000 0.232 54 R C 2.421 178.707 176.300 -0.023 0.000 1.136 54 R CA 2.158 58.241 56.100 -0.027 0.000 0.926 54 R CB -1.250 29.025 30.300 -0.041 0.000 0.837 54 R HN 0.729 nan 8.270 nan 0.000 0.429 55 G N -0.277 108.507 108.800 -0.026 0.000 2.471 55 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 55 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 55 G C 1.220 176.099 174.900 -0.034 0.000 1.125 55 G CA 0.591 45.675 45.100 -0.027 0.000 0.775 55 G HN 0.400 nan 8.290 nan 0.000 0.548 56 E N -0.214 119.967 120.200 -0.033 0.000 2.204 56 E HA -0.011 4.339 4.350 0.000 0.000 0.195 56 E C 1.497 178.059 176.600 -0.064 0.000 0.990 56 E CA -0.142 56.234 56.400 -0.040 0.000 0.821 56 E CB -0.080 29.602 29.700 -0.029 0.000 0.750 56 E HN 0.213 nan 8.360 nan 0.000 0.477 57 V N -0.014 119.858 119.914 -0.071 0.000 3.503 57 V HA 0.089 4.209 4.120 0.000 0.000 0.300 57 V C 1.007 176.977 176.094 -0.207 0.000 1.099 57 V CA 0.617 62.834 62.300 -0.139 0.000 1.117 57 V CB 1.326 33.091 31.823 -0.097 0.000 1.122 57 V HN 0.252 nan 8.190 nan 0.000 0.476 58 A N 1.248 123.827 122.820 -0.401 0.000 2.577 58 A HA 0.408 4.728 4.320 0.000 0.000 0.280 58 A C 0.000 177.344 177.584 -0.402 0.000 1.331 58 A CA -0.203 51.614 52.037 -0.367 0.000 0.935 58 A CB -0.502 18.304 19.000 -0.324 0.000 1.082 58 A HN 0.711 nan 8.150 nan 0.000 0.525 59 Y N -1.011 119.253 120.300 -0.060 0.000 2.519 59 Y HA 0.487 5.037 4.550 0.000 0.000 0.324 59 Y C 1.315 177.168 175.900 -0.079 0.000 1.214 59 Y CA -0.426 57.629 58.100 -0.075 0.000 1.260 59 Y CB 0.950 39.349 38.460 -0.103 0.000 1.311 59 Y HN 0.188 nan 8.280 nan 0.000 0.505 60 S N -0.284 115.488 115.700 0.120 0.000 2.617 60 S HA 0.259 4.729 4.470 0.000 0.000 0.255 60 S C 1.066 175.656 174.600 -0.015 0.000 1.318 60 S CA 0.087 58.300 58.200 0.021 0.000 0.978 60 S CB 0.353 63.550 63.200 -0.005 0.000 0.961 60 S HN 0.919 nan 8.310 nan 0.000 0.582 61 G N 0.250 109.027 108.800 -0.039 0.000 3.192 61 G HA2 0.177 4.137 3.960 0.000 0.000 0.239 61 G HA3 0.177 4.137 3.960 0.000 0.000 0.239 61 G C 0.460 175.315 174.900 -0.076 0.000 1.084 61 G CA -0.445 44.620 45.100 -0.059 0.000 0.784 61 G HN 0.711 nan 8.290 nan 0.000 0.540 62 R N 0.921 121.375 120.500 -0.076 0.000 2.758 62 R HA 0.080 4.420 4.340 0.000 0.000 0.263 62 R C -0.036 176.194 176.300 -0.116 0.000 1.010 62 R CA 0.133 56.185 56.100 -0.080 0.000 1.114 62 R CB 0.334 30.589 30.300 -0.075 0.000 0.985 62 R HN 0.066 nan 8.270 nan 0.000 0.439 63 K N 5.871 126.215 120.400 -0.092 0.000 2.244 63 K HA 0.047 4.367 4.320 0.000 0.000 0.263 63 K C 1.522 178.043 176.600 -0.132 0.000 1.103 63 K CA -0.180 56.046 56.287 -0.103 0.000 0.966 63 K CB 0.193 32.669 32.500 -0.040 0.000 1.429 63 K HN 0.731 nan 8.250 nan 0.000 0.434 64 I N 3.587 123.993 120.570 -0.273 0.000 2.237 64 I HA -0.268 3.902 4.170 0.000 0.000 0.245 64 I C -0.471 175.413 176.117 -0.388 0.000 1.013 64 I CA 1.687 62.717 61.300 -0.450 0.000 1.298 64 I CB 0.147 37.675 38.000 -0.787 0.000 0.995 64 I HN 0.530 nan 8.210 nan 0.000 0.422 65 W N -0.545 120.786 121.300 0.051 0.000 2.936 65 W HA 0.380 5.040 4.660 0.000 0.000 0.338 65 W C -1.762 174.770 176.519 0.022 0.000 1.121 65 W CA -2.167 55.205 57.345 0.046 0.000 1.209 65 W CB -0.245 29.258 29.460 0.071 0.000 1.420 65 W HN -0.252 nan 8.180 nan 0.000 0.516 66 P HA -0.304 nan 4.420 nan 0.000 0.220 66 P C 1.064 178.415 177.300 0.086 0.000 1.142 66 P CA 3.000 66.175 63.100 0.125 0.000 0.801 66 P CB 0.389 32.142 31.700 0.088 0.000 0.764 67 Q N -3.151 116.734 119.800 0.141 0.000 3.367 67 Q HA -0.291 4.050 4.340 0.000 0.000 0.180 67 Q C 1.095 177.102 176.000 0.012 0.000 1.072 67 Q CA 2.185 58.036 55.803 0.082 0.000 1.061 67 Q CB -2.014 26.747 28.738 0.040 0.000 0.903 67 Q HN 0.210 nan 8.270 nan 0.000 1.058 68 K N -1.101 119.269 120.400 -0.050 0.000 2.511 68 K HA 0.339 4.659 4.320 0.000 0.000 0.209 68 K C -0.093 176.490 176.600 -0.028 0.000 1.301 68 K CA 0.762 56.976 56.287 -0.122 0.000 0.967 68 K CB 0.565 32.884 32.500 -0.300 0.000 1.109 68 K HN 0.540 nan 8.250 nan 0.000 0.561 69 H N -0.662 118.399 119.070 -0.014 0.000 2.624 69 H HA 0.240 4.796 4.556 0.000 0.000 0.233 69 H C -0.572 174.721 175.328 -0.059 0.000 1.376 69 H CA -0.157 55.872 56.048 -0.031 0.000 1.137 69 H CB 1.180 30.930 29.762 -0.019 0.000 1.867 69 H HN 0.011 nan 8.280 nan 0.000 0.547 70 T N -1.675 112.888 114.554 0.014 0.000 2.975 70 T HA 0.179 4.530 4.350 0.000 0.000 0.261 70 T C 1.890 176.500 174.700 -0.151 0.000 0.984 70 T CA 0.576 62.614 62.100 -0.103 0.000 0.911 70 T CB 1.046 69.778 68.868 -0.228 0.000 1.127 70 T HN 0.651 nan 8.240 nan 0.000 0.514 71 G N 2.521 111.257 108.800 -0.107 0.000 2.708 71 G HA2 -0.297 3.663 3.960 0.000 0.000 0.229 71 G HA3 -0.297 3.663 3.960 0.000 0.000 0.229 71 G C 0.421 175.219 174.900 -0.169 0.000 1.236 71 G CA -0.178 44.855 45.100 -0.113 0.000 0.749 71 G HN 0.422 nan 8.290 nan 0.000 0.515 72 R N 1.804 122.121 120.500 -0.305 0.000 2.767 72 R HA 0.378 4.718 4.340 0.000 0.000 0.264 72 R C 1.204 177.343 176.300 -0.268 0.000 0.987 72 R CA 0.714 56.539 56.100 -0.458 0.000 1.114 72 R CB -0.388 29.233 30.300 -1.132 0.000 0.976 72 R HN 1.046 nan 8.270 nan 0.000 0.437 73 A N 3.235 125.973 122.820 -0.136 0.000 2.386 73 A HA 0.114 4.435 4.320 0.000 0.000 0.246 73 A C 0.556 178.090 177.584 -0.083 0.000 1.089 73 A CA -0.212 51.769 52.037 -0.094 0.000 0.790 73 A CB 0.245 19.194 19.000 -0.085 0.000 1.042 73 A HN 0.720 nan 8.150 nan 0.000 0.497 74 R N 1.572 121.974 120.500 -0.163 0.000 2.490 74 R HA 0.415 4.755 4.340 0.000 0.000 0.280 74 R C -1.259 174.896 176.300 -0.242 0.000 1.077 74 R CA 0.121 56.187 56.100 -0.057 0.000 1.065 74 R CB 0.375 30.657 30.300 -0.030 0.000 1.003 74 R HN 0.784 nan 8.270 nan 0.000 0.470 75 H N 0.517 119.747 119.070 0.268 0.000 3.012 75 H HA 0.313 4.869 4.556 0.001 0.000 0.367 75 H C 0.126 175.435 175.328 -0.031 0.000 1.211 75 H CA -0.122 56.012 56.048 0.144 0.000 1.139 75 H CB 2.064 31.928 29.762 0.170 0.000 1.838 75 H HN 0.793 nan 8.280 nan 0.000 0.550 76 G N 0.461 109.288 108.800 0.046 0.000 2.722 76 G HA2 0.067 4.027 3.960 0.000 0.000 0.201 76 G HA3 0.067 4.027 3.960 0.000 0.000 0.201 76 G C -0.166 174.578 174.900 -0.260 0.000 1.926 76 G CA 0.104 45.145 45.100 -0.098 0.000 0.872 76 G HN 0.671 nan 8.290 nan 0.000 0.581 77 D N 0.104 120.286 120.400 -0.364 0.000 2.350 77 D HA 0.187 4.827 4.640 0.000 0.000 0.238 77 D C 1.519 177.348 176.300 -0.784 0.000 0.989 77 D CA -0.742 52.996 54.000 -0.436 0.000 0.921 77 D CB 1.672 42.324 40.800 -0.247 0.000 1.297 77 D HN 0.312 nan 8.370 nan 0.000 0.490 78 I N -1.756 118.332 120.570 -0.803 0.000 3.164 78 I HA 0.030 4.201 4.170 0.000 0.000 0.278 78 I C 1.397 177.109 176.117 -0.676 0.000 1.320 78 I CA 0.646 61.331 61.300 -1.026 0.000 1.422 78 I CB -1.838 35.680 38.000 -0.804 0.000 1.066 78 I HN 0.508 nan 8.210 nan 0.000 0.503 79 G N 0.897 109.468 108.800 -0.380 0.000 2.712 79 G HA2 0.265 4.225 3.960 0.000 0.000 0.212 79 G HA3 0.265 4.225 3.960 0.000 0.000 0.212 79 G C 0.901 175.737 174.900 -0.106 0.000 1.142 79 G CA 0.349 45.415 45.100 -0.057 0.000 0.789 79 G HN 0.623 nan 8.290 nan 0.000 0.535 80 A N 1.733 124.394 122.820 -0.264 0.000 2.567 80 A HA 0.366 4.686 4.320 0.000 0.000 0.240 80 A C -0.313 177.311 177.584 0.068 0.000 1.053 80 A CA -0.527 51.455 52.037 -0.091 0.000 0.755 80 A CB 0.491 19.440 19.000 -0.085 0.000 0.978 80 A HN 0.187 nan 8.150 nan 0.000 0.507 81 P HA -0.136 nan 4.420 nan 0.000 0.234 81 P C 0.704 178.055 177.300 0.084 0.000 1.162 81 P CA 1.079 64.212 63.100 0.056 0.000 0.759 81 P CB -0.261 31.438 31.700 -0.003 0.000 0.813 82 I N -7.421 113.237 120.570 0.147 0.000 3.891 82 I HA 0.300 4.470 4.170 0.000 0.000 0.331 82 I C 0.343 176.470 176.117 0.017 0.000 1.406 82 I CA -0.282 61.071 61.300 0.087 0.000 1.139 82 I CB -0.599 37.461 38.000 0.099 0.000 1.056 82 I HN -0.339 nan 8.210 nan 0.000 0.399 83 F N 1.088 120.981 119.950 -0.095 0.000 2.837 83 F HA 0.409 4.936 4.527 0.000 0.000 0.298 83 F C 1.215 176.958 175.800 -0.095 0.000 1.161 83 F CA -0.342 57.574 58.000 -0.140 0.000 1.353 83 F CB 0.025 38.895 39.000 -0.217 0.000 0.951 83 F HN -0.068 nan 8.300 nan 0.000 0.508 84 V N 0.541 120.474 119.914 0.032 0.000 0.686 84 V HA -0.482 3.638 4.120 0.000 0.000 0.092 84 V C 2.393 178.536 176.094 0.082 0.000 0.848 84 V CA 1.766 64.085 62.300 0.032 0.000 3.112 84 V CB -1.721 30.101 31.823 -0.002 0.000 0.231 84 V HN 0.407 nan 8.190 nan 0.000 0.166 85 G N 1.481 110.334 108.800 0.088 0.000 2.785 85 G HA2 -0.189 3.771 3.960 0.000 0.000 0.225 85 G HA3 -0.189 3.771 3.960 0.000 0.000 0.225 85 G C 0.844 175.896 174.900 0.254 0.000 1.093 85 G CA 1.835 47.032 45.100 0.161 0.000 0.740 85 G HN 1.823 nan 8.290 nan 0.000 0.629 86 G N -0.301 108.609 108.800 0.184 0.000 2.939 86 G HA2 0.420 4.380 3.960 0.000 0.000 0.257 86 G HA3 0.420 4.380 3.960 0.000 0.000 0.257 86 G C 0.661 175.636 174.900 0.126 0.000 1.259 86 G CA 0.157 45.358 45.100 0.169 0.000 0.928 86 G HN 0.717 nan 8.290 nan 0.000 0.615 87 G N -2.018 106.829 108.800 0.079 0.000 2.476 87 G HA2 0.469 4.429 3.960 0.000 0.000 0.286 87 G HA3 0.469 4.429 3.960 0.000 0.000 0.286 87 G C -0.093 174.815 174.900 0.015 0.000 1.177 87 G CA -0.291 44.829 45.100 0.034 0.000 0.870 87 G HN 0.791 nan 8.290 nan 0.000 0.528 88 V N 1.216 121.134 119.914 0.007 0.000 2.924 88 V HA 0.151 4.271 4.120 0.000 0.000 0.305 88 V C 1.244 177.314 176.094 -0.040 0.000 1.073 88 V CA -0.105 62.195 62.300 0.001 0.000 1.098 88 V CB 1.423 33.257 31.823 0.019 0.000 1.000 88 V HN 0.527 nan 8.190 nan 0.000 0.484 89 V N 4.695 124.565 119.914 -0.074 0.000 2.418 89 V HA 0.067 4.187 4.120 0.000 0.000 0.208 89 V C 0.790 176.756 176.094 -0.213 0.000 1.093 89 V CA 0.800 62.960 62.300 -0.233 0.000 1.139 89 V CB -0.434 31.201 31.823 -0.313 0.000 0.720 89 V HN 0.751 nan 8.190 nan 0.000 0.483 90 F N 1.896 121.858 119.950 0.021 0.000 2.752 90 F HA 0.506 5.033 4.527 0.000 0.000 0.332 90 F C 1.111 176.922 175.800 0.018 0.000 1.188 90 F CA -0.801 57.209 58.000 0.017 0.000 1.296 90 F CB -0.936 38.074 39.000 0.017 0.000 1.526 90 F HN 0.194 nan 8.300 nan 0.000 0.576 91 G N 1.636 110.535 108.800 0.166 0.000 2.684 91 G HA2 0.299 4.259 3.960 0.000 0.000 0.255 91 G HA3 0.299 4.259 3.960 0.000 0.000 0.255 91 G C -2.392 172.574 174.900 0.109 0.000 1.219 91 G CA -0.897 44.270 45.100 0.111 0.000 0.901 91 G HN 0.124 nan 8.290 nan 0.000 0.548 92 P HA 0.345 nan 4.420 nan 0.000 0.285 92 P C -0.958 176.375 177.300 0.055 0.000 1.259 92 P CA -0.423 62.718 63.100 0.069 0.000 0.794 92 P CB 1.747 33.489 31.700 0.070 0.000 0.940 93 K N 3.457 123.882 120.400 0.042 0.000 2.207 93 K HA 0.411 4.731 4.320 0.000 0.000 0.255 93 K C -2.310 174.298 176.600 0.014 0.000 0.941 93 K CA -2.472 53.831 56.287 0.026 0.000 0.825 93 K CB 1.410 33.922 32.500 0.020 0.000 1.119 93 K HN 0.383 nan 8.250 nan 0.000 0.430 94 P HA -0.003 nan 4.420 nan 0.000 0.258 94 P C -0.682 176.606 177.300 -0.021 0.000 1.187 94 P CA 0.258 63.365 63.100 0.011 0.000 0.767 94 P CB 0.235 31.940 31.700 0.009 0.000 0.770 95 R N 1.098 121.569 120.500 -0.048 0.000 2.774 95 R HA 0.593 4.933 4.340 0.000 0.000 0.272 95 R C -1.137 175.044 176.300 -0.199 0.000 1.000 95 R CA -1.063 54.953 56.100 -0.141 0.000 0.906 95 R CB 0.857 31.020 30.300 -0.228 0.000 1.227 95 R HN 0.161 nan 8.270 nan 0.000 0.468 96 D N -0.144 120.139 120.400 -0.195 0.000 2.329 96 D HA 0.165 4.805 4.640 0.000 0.000 0.246 96 D C -0.472 175.642 176.300 -0.309 0.000 1.111 96 D CA -0.259 53.663 54.000 -0.131 0.000 0.941 96 D CB 0.699 41.466 40.800 -0.054 0.000 1.169 96 D HN 0.599 nan 8.370 nan 0.000 0.441 97 Y N 0.015 120.318 120.300 0.006 0.000 2.426 97 Y HA 0.154 4.704 4.550 0.000 0.000 0.249 97 Y C 1.173 177.136 175.900 0.105 0.000 1.103 97 Y CA -0.131 57.989 58.100 0.033 0.000 1.256 97 Y CB 0.155 38.618 38.460 0.006 0.000 1.208 97 Y HN 0.371 nan 8.280 nan 0.000 0.519 98 S N 0.916 116.723 115.700 0.177 0.000 2.587 98 S HA 0.301 4.771 4.470 0.000 0.000 0.260 98 S C -0.668 174.130 174.600 0.331 0.000 1.353 98 S CA -0.061 58.222 58.200 0.138 0.000 0.995 98 S CB 0.393 63.595 63.200 0.004 0.000 0.912 98 S HN 0.323 nan 8.310 nan 0.000 0.568 99 Y N -2.939 117.441 120.300 0.134 0.000 2.713 99 Y HA 0.577 5.127 4.550 0.000 0.000 0.335 99 Y C -0.879 175.203 175.900 0.304 0.000 1.222 99 Y CA -1.145 57.056 58.100 0.168 0.000 1.061 99 Y CB 0.397 38.943 38.460 0.143 0.000 1.314 99 Y HN 0.617 nan 8.280 nan 0.000 0.453 100 T N 2.384 117.101 114.554 0.272 0.000 3.145 100 T HA 0.379 4.730 4.350 0.000 0.000 0.348 100 T C -0.457 174.190 174.700 -0.088 0.000 1.299 100 T CA -0.397 61.771 62.100 0.112 0.000 1.037 100 T CB 0.066 68.979 68.868 0.074 0.000 1.122 100 T HN 0.677 nan 8.240 nan 0.000 0.600 101 L N 4.695 125.606 121.223 -0.520 0.000 2.499 101 L HA 0.279 4.619 4.340 0.000 0.000 0.273 101 L C -2.273 174.295 176.870 -0.502 0.000 1.195 101 L CA -1.905 52.523 54.840 -0.687 0.000 0.882 101 L CB -0.110 41.034 42.059 -1.526 0.000 1.133 101 L HN 0.282 nan 8.230 nan 0.000 0.483 102 P HA -0.070 nan 4.420 nan 0.000 0.255 102 P C 0.078 177.237 177.300 -0.234 0.000 1.161 102 P CA 0.464 63.450 63.100 -0.190 0.000 0.768 102 P CB 0.320 31.950 31.700 -0.117 0.000 0.746 103 K N 3.599 123.886 120.400 -0.188 0.000 2.001 103 K HA -0.242 4.079 4.320 0.000 0.000 0.214 103 K C 1.735 178.255 176.600 -0.134 0.000 1.050 103 K CA 1.723 57.909 56.287 -0.169 0.000 0.934 103 K CB -0.222 32.214 32.500 -0.106 0.000 0.718 103 K HN 0.352 nan 8.250 nan 0.000 0.443 104 K N 0.696 121.038 120.400 -0.096 0.000 2.444 104 K HA -0.165 4.155 4.320 0.000 0.000 0.200 104 K C 1.518 178.074 176.600 -0.073 0.000 1.045 104 K CA 0.870 57.115 56.287 -0.070 0.000 0.934 104 K CB 0.161 32.630 32.500 -0.051 0.000 0.756 104 K HN 0.009 nan 8.250 nan 0.000 0.477 105 V N -0.229 119.619 119.914 -0.110 0.000 3.048 105 V HA -0.030 4.090 4.120 0.000 0.000 0.241 105 V C 1.907 177.916 176.094 -0.142 0.000 1.129 105 V CA 0.431 62.667 62.300 -0.108 0.000 1.128 105 V CB -0.070 31.680 31.823 -0.121 0.000 0.849 105 V HN 0.208 nan 8.190 nan 0.000 0.475 106 R N 0.889 121.253 120.500 -0.228 0.000 2.117 106 R HA -0.207 4.134 4.340 0.000 0.000 0.243 106 R C 2.098 178.333 176.300 -0.110 0.000 1.143 106 R CA 1.508 57.450 56.100 -0.263 0.000 0.968 106 R CB -0.370 29.713 30.300 -0.362 0.000 0.863 106 R HN 0.513 nan 8.270 nan 0.000 0.444 107 K N 0.330 120.683 120.400 -0.077 0.000 2.029 107 K HA 0.024 4.344 4.320 0.000 0.000 0.205 107 K C 1.922 178.524 176.600 0.004 0.000 1.042 107 K CA 0.302 56.576 56.287 -0.021 0.000 0.949 107 K CB -0.039 32.442 32.500 -0.033 0.000 0.740 107 K HN -0.160 nan 8.250 nan 0.000 0.442 108 K N 0.782 121.175 120.400 -0.012 0.000 2.366 108 K HA -0.142 4.179 4.320 0.000 0.000 0.202 108 K C 1.924 178.540 176.600 0.026 0.000 1.045 108 K CA 1.348 57.640 56.287 0.010 0.000 0.934 108 K CB -0.601 31.900 32.500 0.001 0.000 0.746 108 K HN 0.407 nan 8.250 nan 0.000 0.470 109 G N 0.492 109.299 108.800 0.011 0.000 2.396 109 G HA2 -0.150 3.810 3.960 0.000 0.000 0.214 109 G HA3 -0.150 3.810 3.960 0.000 0.000 0.214 109 G C 1.539 176.470 174.900 0.051 0.000 1.166 109 G CA -0.096 45.019 45.100 0.025 0.000 0.793 109 G HN 0.216 nan 8.290 nan 0.000 0.533 110 L N 0.600 121.860 121.223 0.062 0.000 2.191 110 L HA 0.004 4.344 4.340 0.000 0.000 0.212 110 L C 3.192 180.132 176.870 0.117 0.000 1.103 110 L CA 0.971 55.861 54.840 0.082 0.000 0.769 110 L CB -0.259 41.874 42.059 0.123 0.000 0.908 110 L HN 0.328 nan 8.230 nan 0.000 0.438 111 A N -0.128 122.775 122.820 0.138 0.000 1.829 111 A HA -0.312 4.008 4.320 0.000 0.000 0.216 111 A C 2.054 179.707 177.584 0.116 0.000 1.207 111 A CA 2.019 54.153 52.037 0.161 0.000 0.622 111 A CB -0.715 18.348 19.000 0.105 0.000 0.846 111 A HN 0.332 nan 8.150 nan 0.000 0.447 112 M N -0.001 119.650 119.600 0.085 0.000 2.192 112 M HA -0.211 4.269 4.480 0.000 0.000 0.256 112 M C 2.111 178.449 176.300 0.064 0.000 1.076 112 M CA 1.550 56.895 55.300 0.074 0.000 1.075 112 M CB -0.880 31.762 32.600 0.069 0.000 1.368 112 M HN 0.534 nan 8.290 nan 0.000 0.406 113 A N -0.664 122.187 122.820 0.051 0.000 1.823 113 A HA -0.140 4.180 4.320 0.000 0.000 0.214 113 A C 2.157 179.745 177.584 0.005 0.000 1.227 113 A CA 1.985 54.036 52.037 0.023 0.000 0.616 113 A CB -1.340 17.661 19.000 0.001 0.000 0.874 113 A HN 0.214 nan 8.150 nan 0.000 0.455 114 V N 0.233 120.115 119.914 -0.053 0.000 2.252 114 V HA -0.377 3.743 4.120 0.000 0.000 0.255 114 V C 2.919 179.042 176.094 0.049 0.000 1.071 114 V CA 2.568 64.825 62.300 -0.073 0.000 1.050 114 V CB -1.727 29.953 31.823 -0.238 0.000 0.654 114 V HN 0.770 nan 8.190 nan 0.000 0.448 115 A N 0.070 122.945 122.820 0.092 0.000 2.106 115 A HA -0.413 3.908 4.320 0.000 0.000 0.207 115 A C 1.934 179.565 177.584 0.079 0.000 1.226 115 A CA 2.699 54.801 52.037 0.108 0.000 0.783 115 A CB -1.362 17.699 19.000 0.103 0.000 0.826 115 A HN 0.641 nan 8.150 nan 0.000 0.507 116 D N -1.593 118.846 120.400 0.064 0.000 2.723 116 D HA -0.326 4.315 4.640 0.000 0.000 0.208 116 D C 1.986 178.315 176.300 0.048 0.000 1.050 116 D CA 2.776 56.807 54.000 0.053 0.000 0.893 116 D CB -0.184 40.645 40.800 0.047 0.000 1.062 116 D HN 0.333 nan 8.370 nan 0.000 0.478 117 R N -0.082 120.443 120.500 0.042 0.000 2.165 117 R HA -0.185 4.155 4.340 0.000 0.000 0.254 117 R C 2.093 178.422 176.300 0.048 0.000 1.153 117 R CA 2.058 58.181 56.100 0.039 0.000 0.971 117 R CB -1.025 29.294 30.300 0.032 0.000 0.878 117 R HN 0.370 nan 8.270 nan 0.000 0.449 118 A N -0.402 122.457 122.820 0.064 0.000 1.897 118 A HA -0.099 4.222 4.320 0.000 0.000 0.215 118 A C 2.168 179.786 177.584 0.057 0.000 1.181 118 A CA 1.378 53.457 52.037 0.071 0.000 0.620 118 A CB -0.503 18.562 19.000 0.108 0.000 0.821 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 R N 0.292 120.826 120.500 0.057 0.000 2.152 119 R HA -0.125 4.215 4.340 0.000 0.000 0.232 119 R C 1.065 177.386 176.300 0.034 0.000 1.117 119 R CA 1.657 57.785 56.100 0.046 0.000 0.981 119 R CB -0.172 30.156 30.300 0.047 0.000 0.870 119 R HN 0.635 nan 8.270 nan 0.000 0.451 120 E N -0.944 119.275 120.200 0.033 0.000 2.465 120 E HA 0.095 4.446 4.350 0.000 0.000 0.191 120 E C 0.597 177.209 176.600 0.020 0.000 1.053 120 E CA 0.341 56.756 56.400 0.024 0.000 0.869 120 E CB 0.642 30.356 29.700 0.023 0.000 0.977 120 E HN 0.595 nan 8.360 nan 0.000 0.483 121 G N 2.437 111.252 108.800 0.025 0.000 2.168 121 G HA2 -0.307 3.653 3.960 0.000 0.000 0.257 121 G HA3 -0.307 3.653 3.960 0.000 0.000 0.257 121 G C 0.932 175.843 174.900 0.019 0.000 0.997 121 G CA 0.448 45.560 45.100 0.019 0.000 0.708 121 G HN 0.104 nan 8.290 nan 0.000 0.520 122 K N -0.817 119.599 120.400 0.027 0.000 2.404 122 K HA 0.280 4.600 4.320 0.000 0.000 0.194 122 K C 0.985 177.612 176.600 0.046 0.000 1.023 122 K CA -0.206 56.100 56.287 0.031 0.000 1.094 122 K CB 0.237 32.755 32.500 0.031 0.000 0.841 122 K HN 0.534 nan 8.250 nan 0.000 0.523 123 L N 1.318 122.571 121.223 0.049 0.000 2.326 123 L HA 0.415 4.755 4.340 0.000 0.000 0.278 123 L C -0.906 175.998 176.870 0.055 0.000 1.092 123 L CA -0.661 54.219 54.840 0.066 0.000 0.810 123 L CB 0.674 42.784 42.059 0.085 0.000 1.153 123 L HN -0.055 nan 8.230 nan 0.000 0.439 124 L N 5.902 127.170 121.223 0.074 0.000 2.482 124 L HA 0.472 4.812 4.340 0.000 0.000 0.269 124 L C -1.551 175.369 176.870 0.082 0.000 0.967 124 L CA -0.272 54.603 54.840 0.059 0.000 0.851 124 L CB 1.614 43.709 42.059 0.059 0.000 1.242 124 L HN 0.552 nan 8.230 nan 0.000 0.404 125 L N 6.219 127.461 121.223 0.032 0.000 2.278 125 L HA 0.485 4.825 4.340 0.000 0.000 0.287 125 L C 0.431 177.341 176.870 0.068 0.000 1.072 125 L CA -0.648 54.221 54.840 0.048 0.000 0.819 125 L CB 1.050 43.066 42.059 -0.072 0.000 1.176 125 L HN 0.574 nan 8.230 nan 0.000 0.435 126 V N 0.611 120.582 119.914 0.096 0.000 3.463 126 V HA 0.632 4.752 4.120 0.000 0.000 0.302 126 V C 0.120 176.187 176.094 -0.046 0.000 1.097 126 V CA -0.132 62.169 62.300 0.001 0.000 1.003 126 V CB 2.057 33.868 31.823 -0.019 0.000 1.229 126 V HN 0.792 nan 8.190 nan 0.000 0.444 127 E N -0.082 119.974 120.200 -0.240 0.000 2.476 127 E HA 0.269 4.619 4.350 0.000 0.000 0.267 127 E C 0.633 177.048 176.600 -0.308 0.000 1.111 127 E CA 0.459 56.766 56.400 -0.155 0.000 1.903 127 E CB -0.505 29.176 29.700 -0.032 0.000 3.037 127 E HN 1.283 nan 8.360 nan 0.000 1.041 128 A N 1.755 124.381 122.820 -0.323 0.000 2.476 128 A HA 0.468 4.788 4.320 0.000 0.000 0.275 128 A C -0.942 176.325 177.584 -0.529 0.000 1.133 128 A CA 0.261 52.147 52.037 -0.251 0.000 0.797 128 A CB -0.809 18.140 19.000 -0.084 0.000 1.081 128 A HN 0.142 nan 8.150 nan 0.000 0.510 129 F N 2.190 121.992 119.950 -0.246 0.000 2.513 129 F HA 0.470 4.997 4.527 0.000 0.000 0.358 129 F C 0.940 176.577 175.800 -0.272 0.000 1.118 129 F CA -0.570 57.141 58.000 -0.481 0.000 1.037 129 F CB 1.635 40.375 39.000 -0.432 0.000 1.276 129 F HN 0.649 nan 8.300 nan 0.000 0.446 130 A N 2.336 125.132 122.820 -0.040 0.000 2.251 130 A HA 0.363 4.683 4.320 0.000 0.000 0.209 130 A C 1.340 178.936 177.584 0.020 0.000 1.187 130 A CA 0.398 52.448 52.037 0.022 0.000 0.823 130 A CB -0.658 18.383 19.000 0.068 0.000 0.846 130 A HN 0.697 nan 8.150 nan 0.000 0.486 131 G N -0.314 108.478 108.800 -0.013 0.000 2.364 131 G HA2 0.452 4.413 3.960 0.000 0.000 0.267 131 G HA3 0.452 4.413 3.960 0.000 0.000 0.267 131 G C -0.441 174.451 174.900 -0.013 0.000 1.233 131 G CA 0.087 45.190 45.100 0.005 0.000 0.885 131 G HN 0.345 nan 8.290 nan 0.000 0.490 132 V N 3.103 123.020 119.914 0.006 0.000 3.158 132 V HA 0.438 4.558 4.120 0.000 0.000 0.315 132 V C 0.654 176.745 176.094 -0.005 0.000 1.148 132 V CA -1.017 61.279 62.300 -0.006 0.000 1.042 132 V CB 1.767 33.592 31.823 0.003 0.000 1.101 132 V HN 0.875 nan 8.190 nan 0.000 0.448 133 N N 2.417 121.110 118.700 -0.012 0.000 2.675 133 N HA -0.202 4.538 4.740 0.000 0.000 0.252 133 N C 0.695 176.196 175.510 -0.014 0.000 1.008 133 N CA 1.366 54.409 53.050 -0.013 0.000 0.779 133 N CB -1.049 37.435 38.487 -0.005 0.000 0.954 133 N HN 1.564 nan 8.380 nan 0.000 0.541 134 G N 0.029 108.815 108.800 -0.023 0.000 2.269 134 G HA2 -0.261 3.699 3.960 0.000 0.000 0.237 134 G HA3 -0.261 3.699 3.960 0.000 0.000 0.237 134 G C -0.222 174.675 174.900 -0.005 0.000 0.761 134 G CA 0.567 45.651 45.100 -0.027 0.000 1.141 134 G HN 0.468 nan 8.290 nan 0.000 0.319 135 K N 1.729 122.144 120.400 0.024 0.000 2.579 135 K HA 0.611 4.931 4.320 0.000 0.000 0.250 135 K C 1.517 178.168 176.600 0.085 0.000 0.952 135 K CA -0.052 56.262 56.287 0.044 0.000 0.857 135 K CB 0.664 33.194 32.500 0.051 0.000 1.123 135 K HN 0.161 nan 8.250 nan 0.000 0.433 136 T N 2.567 117.157 114.554 0.060 0.000 2.624 136 T HA -0.223 4.127 4.350 0.000 0.000 0.268 136 T C 1.192 175.993 174.700 0.168 0.000 1.041 136 T CA 1.643 63.794 62.100 0.086 0.000 1.159 136 T CB -0.067 68.824 68.868 0.039 0.000 0.863 136 T HN 0.526 nan 8.240 nan 0.000 0.434 137 K N 0.953 121.430 120.400 0.127 0.000 1.988 137 K HA -0.219 4.102 4.320 0.000 0.000 0.221 137 K C 2.390 179.093 176.600 0.172 0.000 1.053 137 K CA 2.021 58.389 56.287 0.135 0.000 0.959 137 K CB -0.371 32.185 32.500 0.093 0.000 0.728 137 K HN 0.498 nan 8.250 nan 0.000 0.447 138 E N -0.081 120.209 120.200 0.149 0.000 2.136 138 E HA -0.264 4.086 4.350 0.000 0.000 0.202 138 E C 1.926 178.655 176.600 0.214 0.000 1.019 138 E CA 1.773 58.265 56.400 0.152 0.000 0.819 138 E CB -0.317 29.452 29.700 0.115 0.000 0.739 138 E HN 0.297 nan 8.360 nan 0.000 0.458 139 F N 0.948 120.985 119.950 0.146 0.000 2.084 139 F HA -0.177 4.350 4.527 0.000 0.000 0.296 139 F C 2.189 178.185 175.800 0.326 0.000 1.111 139 F CA 0.869 59.006 58.000 0.228 0.000 1.224 139 F CB -0.163 38.905 39.000 0.114 0.000 0.991 139 F HN -0.026 nan 8.300 nan 0.000 0.471 140 L N 0.991 122.520 121.223 0.510 0.000 2.013 140 L HA -0.161 4.179 4.340 0.000 0.000 0.212 140 L C 2.568 179.577 176.870 0.232 0.000 1.073 140 L CA 2.126 57.229 54.840 0.437 0.000 0.753 140 L CB -1.540 40.726 42.059 0.345 0.000 0.890 140 L HN 0.234 nan 8.230 nan 0.000 0.432 141 A N -1.123 121.804 122.820 0.179 0.000 1.869 141 A HA -0.337 3.984 4.320 0.000 0.000 0.218 141 A C 2.124 179.752 177.584 0.074 0.000 1.203 141 A CA 2.228 54.331 52.037 0.110 0.000 0.638 141 A CB -1.695 17.372 19.000 0.112 0.000 0.831 141 A HN 0.728 nan 8.150 nan 0.000 0.450 142 W N 0.432 121.677 121.300 -0.092 0.000 2.292 142 W HA -0.263 4.397 4.660 0.000 0.000 0.330 142 W C 2.577 179.001 176.519 -0.159 0.000 1.264 142 W CA 2.927 60.177 57.345 -0.158 0.000 1.235 142 W CB -0.885 28.417 29.460 -0.263 0.000 1.164 142 W HN 0.438 nan 8.180 nan 0.000 0.461 143 A N 0.590 123.151 122.820 -0.432 0.000 1.915 143 A HA -0.389 3.931 4.320 0.000 0.000 0.220 143 A C 2.108 179.468 177.584 -0.373 0.000 1.198 143 A CA 2.800 54.526 52.037 -0.518 0.000 0.647 143 A CB -1.373 17.709 19.000 0.137 0.000 0.825 143 A HN 0.521 nan 8.150 nan 0.000 0.456 144 K N -0.324 119.967 120.400 -0.180 0.000 2.001 144 K HA -0.252 4.068 4.320 0.000 0.000 0.223 144 K C 1.756 178.227 176.600 -0.215 0.000 1.055 144 K CA 2.173 58.373 56.287 -0.146 0.000 0.965 144 K CB -0.318 32.141 32.500 -0.069 0.000 0.730 144 K HN 0.645 nan 8.250 nan 0.000 0.449 145 E N -0.677 119.379 120.200 -0.239 0.000 2.482 145 E HA -0.069 4.282 4.350 0.000 0.000 0.196 145 E C 1.377 177.760 176.600 -0.363 0.000 1.047 145 E CA 0.396 56.655 56.400 -0.236 0.000 0.869 145 E CB 0.187 29.787 29.700 -0.168 0.000 0.836 145 E HN 0.438 nan 8.360 nan 0.000 0.520 146 A N 0.636 123.101 122.820 -0.592 0.000 2.178 146 A HA 0.250 4.570 4.320 0.000 0.000 0.211 146 A C 1.542 178.848 177.584 -0.463 0.000 1.157 146 A CA 0.683 52.244 52.037 -0.793 0.000 0.780 146 A CB -0.067 17.906 19.000 -1.711 0.000 0.828 146 A HN 0.266 nan 8.150 nan 0.000 0.476 147 G N -0.780 107.823 108.800 -0.329 0.000 2.325 147 G HA2 -0.124 3.836 3.960 0.000 0.000 0.248 147 G HA3 -0.124 3.836 3.960 0.000 0.000 0.248 147 G C -0.278 174.513 174.900 -0.182 0.000 1.108 147 G CA 0.142 45.113 45.100 -0.215 0.000 0.881 147 G HN 0.710 nan 8.290 nan 0.000 0.494 148 L N 0.861 121.968 121.223 -0.192 0.000 2.490 148 L HA 0.266 4.606 4.340 0.000 0.000 0.261 148 L C 0.726 177.425 176.870 -0.286 0.000 1.232 148 L CA -0.469 54.275 54.840 -0.160 0.000 0.892 148 L CB 0.995 43.071 42.059 0.027 0.000 1.085 148 L HN 0.299 nan 8.230 nan 0.000 0.491 149 D N 0.416 120.620 120.400 -0.326 0.000 2.363 149 D HA -0.029 4.612 4.640 0.000 0.000 0.220 149 D C 1.155 177.061 176.300 -0.657 0.000 0.994 149 D CA 0.903 54.688 54.000 -0.359 0.000 0.890 149 D CB 0.691 41.350 40.800 -0.236 0.000 0.906 149 D HN 0.656 nan 8.370 nan 0.000 0.530 150 G N -0.020 108.146 108.800 -1.056 0.000 2.167 150 G HA2 -0.248 3.712 3.960 0.000 0.000 0.194 150 G HA3 -0.248 3.712 3.960 0.000 0.000 0.194 150 G C 0.824 175.303 174.900 -0.701 0.000 1.027 150 G CA 0.269 44.393 45.100 -1.626 0.000 0.717 150 G HN 0.313 nan 8.290 nan 0.000 0.501 151 S N -0.394 115.057 115.700 -0.415 0.000 2.412 151 S HA 0.187 4.657 4.470 0.000 0.000 0.223 151 S C 0.905 175.438 174.600 -0.113 0.000 1.048 151 S CA 0.936 59.011 58.200 -0.209 0.000 0.954 151 S CB 0.266 63.372 63.200 -0.156 0.000 0.840 151 S HN 0.696 nan 8.310 nan 0.000 0.503 152 E N 1.913 122.063 120.200 -0.083 0.000 2.202 152 E HA 0.426 4.776 4.350 0.000 0.000 0.272 152 E C -0.585 176.080 176.600 0.108 0.000 0.951 152 E CA -0.534 55.871 56.400 0.009 0.000 0.813 152 E CB 1.335 31.041 29.700 0.010 0.000 1.151 152 E HN 0.267 nan 8.360 nan 0.000 0.398 153 S N 0.537 116.315 115.700 0.130 0.000 2.560 153 S HA 0.204 4.674 4.470 0.000 0.000 0.284 153 S C 0.057 174.781 174.600 0.207 0.000 1.327 153 S CA -0.840 57.477 58.200 0.195 0.000 1.055 153 S CB 0.532 63.797 63.200 0.109 0.000 0.868 153 S HN 0.266 nan 8.310 nan 0.000 0.506 154 V N 3.740 123.813 119.914 0.266 0.000 2.407 154 V HA 0.340 4.460 4.120 0.000 0.000 0.291 154 V C -0.416 175.755 176.094 0.129 0.000 1.018 154 V CA -0.828 61.612 62.300 0.233 0.000 0.842 154 V CB 1.135 33.194 31.823 0.393 0.000 0.996 154 V HN 0.872 nan 8.190 nan 0.000 0.426 155 L N 6.603 127.886 121.223 0.100 0.000 2.312 155 L HA 0.501 4.841 4.340 0.000 0.000 0.287 155 L C -0.548 176.378 176.870 0.093 0.000 1.091 155 L CA -0.007 54.869 54.840 0.060 0.000 0.846 155 L CB 0.729 42.807 42.059 0.032 0.000 1.219 155 L HN 0.621 nan 8.230 nan 0.000 0.439 156 L N 7.253 128.524 121.223 0.079 0.000 2.265 156 L HA 0.585 4.925 4.340 0.000 0.000 0.288 156 L C -0.667 176.244 176.870 0.068 0.000 1.058 156 L CA -0.226 54.687 54.840 0.121 0.000 0.809 156 L CB 1.332 43.456 42.059 0.109 0.000 1.179 156 L HN 0.456 nan 8.230 nan 0.000 0.429 157 V N 2.060 122.036 119.914 0.103 0.000 2.443 157 V HA 0.868 4.988 4.120 0.000 0.000 0.293 157 V C -0.319 175.830 176.094 0.093 0.000 1.021 157 V CA -0.257 62.086 62.300 0.071 0.000 0.848 157 V CB 1.111 32.975 31.823 0.069 0.000 0.998 157 V HN 0.864 nan 8.190 nan 0.000 0.424 158 T N 2.641 117.218 114.554 0.039 0.000 2.885 158 T HA 0.608 4.959 4.350 0.000 0.000 0.322 158 T C 0.699 175.399 174.700 0.000 0.000 1.387 158 T CA 0.293 62.416 62.100 0.037 0.000 1.041 158 T CB 1.876 70.727 68.868 -0.028 0.000 1.287 158 T HN 1.252 nan 8.240 nan 0.000 0.491 159 G N 2.079 110.892 108.800 0.022 0.000 3.332 159 G HA2 0.169 4.129 3.960 0.000 0.000 0.242 159 G HA3 0.169 4.129 3.960 0.000 0.000 0.242 159 G C 0.210 175.096 174.900 -0.024 0.000 1.276 159 G CA -0.274 44.830 45.100 0.007 0.000 0.988 159 G HN 0.726 nan 8.290 nan 0.000 0.517 160 N N 0.074 118.733 118.700 -0.069 0.000 2.776 160 N HA 0.147 4.888 4.740 0.000 0.000 0.245 160 N C 1.014 176.446 175.510 -0.130 0.000 1.121 160 N CA -0.342 52.645 53.050 -0.105 0.000 0.852 160 N CB 0.624 39.015 38.487 -0.160 0.000 1.142 160 N HN 0.171 nan 8.380 nan 0.000 0.514 161 E N 1.246 121.392 120.200 -0.090 0.000 2.187 161 E HA -0.228 4.122 4.350 0.000 0.000 0.199 161 E C 1.301 177.838 176.600 -0.106 0.000 1.004 161 E CA 0.966 57.312 56.400 -0.090 0.000 0.813 161 E CB 0.151 29.814 29.700 -0.063 0.000 0.736 161 E HN 0.565 nan 8.360 nan 0.000 0.468 162 L N 0.167 121.326 121.223 -0.106 0.000 2.017 162 L HA -0.153 4.187 4.340 0.000 0.000 0.208 162 L C 2.329 179.117 176.870 -0.137 0.000 1.073 162 L CA 1.192 55.971 54.840 -0.101 0.000 0.745 162 L CB -0.557 41.452 42.059 -0.083 0.000 0.894 162 L HN 0.003 nan 8.230 nan 0.000 0.432 163 V N -0.978 118.808 119.914 -0.213 0.000 2.343 163 V HA -0.296 3.824 4.120 0.000 0.000 0.247 163 V C 2.746 178.699 176.094 -0.235 0.000 1.051 163 V CA 1.481 63.613 62.300 -0.280 0.000 1.036 163 V CB -0.384 31.070 31.823 -0.616 0.000 0.654 163 V HN 0.400 nan 8.190 nan 0.000 0.451 164 R N 0.707 121.078 120.500 -0.214 0.000 2.143 164 R HA -0.211 4.129 4.340 0.000 0.000 0.239 164 R C 2.474 178.651 176.300 -0.204 0.000 1.126 164 R CA 2.108 58.093 56.100 -0.192 0.000 0.927 164 R CB -0.593 29.625 30.300 -0.137 0.000 0.860 164 R HN 0.460 nan 8.270 nan 0.000 0.433 165 R N 0.160 120.568 120.500 -0.155 0.000 2.112 165 R HA -0.195 4.145 4.340 0.000 0.000 0.242 165 R C 2.219 178.414 176.300 -0.174 0.000 1.137 165 R CA 1.617 57.634 56.100 -0.138 0.000 0.944 165 R CB -1.453 28.791 30.300 -0.093 0.000 0.857 165 R HN 0.411 nan 8.270 nan 0.000 0.435 166 A N 1.683 124.411 122.820 -0.153 0.000 1.906 166 A HA -0.256 4.064 4.320 0.000 0.000 0.222 166 A C 2.359 179.716 177.584 -0.378 0.000 1.282 166 A CA 3.008 54.969 52.037 -0.126 0.000 0.675 166 A CB -0.826 18.220 19.000 0.077 0.000 0.838 166 A HN 0.547 nan 8.150 nan 0.000 0.469 167 A N -1.975 120.394 122.820 -0.752 0.000 2.348 167 A HA 0.272 4.593 4.320 0.000 0.000 0.224 167 A C 1.801 179.062 177.584 -0.538 0.000 1.227 167 A CA 0.810 52.275 52.037 -0.953 0.000 0.885 167 A CB -0.340 17.690 19.000 -1.616 0.000 0.933 167 A HN 0.548 nan 8.150 nan 0.000 0.506 168 R N 0.265 120.544 120.500 -0.368 0.000 2.332 168 R HA -0.159 4.181 4.340 0.000 0.000 0.239 168 R C 1.080 177.253 176.300 -0.212 0.000 1.160 168 R CA 1.623 57.576 56.100 -0.245 0.000 1.020 168 R CB -0.082 30.111 30.300 -0.177 0.000 0.859 168 R HN 0.496 nan 8.270 nan 0.000 0.478 169 N N -0.401 118.158 118.700 -0.234 0.000 2.159 169 N HA 0.029 4.769 4.740 0.000 0.000 0.217 169 N C -0.994 174.395 175.510 -0.202 0.000 1.223 169 N CA -0.158 52.788 53.050 -0.175 0.000 0.896 169 N CB 0.460 38.876 38.487 -0.119 0.000 1.064 169 N HN 0.008 nan 8.380 nan 0.000 0.518 170 L N 3.478 124.500 121.223 -0.336 0.000 2.361 170 L HA 0.287 4.627 4.340 0.000 0.000 0.278 170 L C -0.967 175.684 176.870 -0.366 0.000 1.113 170 L CA -1.337 53.252 54.840 -0.419 0.000 0.849 170 L CB 0.969 42.534 42.059 -0.825 0.000 1.155 170 L HN 0.018 nan 8.230 nan 0.000 0.452 171 P HA -0.220 nan 4.420 nan 0.000 0.217 171 P C 0.839 178.162 177.300 0.039 0.000 1.148 171 P CA 1.692 64.783 63.100 -0.015 0.000 0.834 171 P CB -0.142 31.614 31.700 0.093 0.000 0.783 172 W N -0.409 120.896 121.300 0.007 0.000 3.400 172 W HA 0.484 5.145 4.660 0.000 0.000 0.347 172 W C -0.836 175.694 176.519 0.018 0.000 1.218 172 W CA -0.385 56.969 57.345 0.015 0.000 1.837 172 W CB -0.578 28.899 29.460 0.029 0.000 1.067 172 W HN -0.318 nan 8.180 nan 0.000 0.701 173 V N 1.604 121.351 119.914 -0.278 0.000 2.789 173 V HA 0.390 4.510 4.120 0.000 0.000 0.311 173 V C -0.432 175.551 176.094 -0.184 0.000 1.073 173 V CA -0.925 61.209 62.300 -0.276 0.000 0.921 173 V CB 2.226 33.702 31.823 -0.578 0.000 1.009 173 V HN -0.220 nan 8.190 nan 0.000 0.426 174 V N 2.490 122.341 119.914 -0.105 0.000 2.304 174 V HA 0.341 4.461 4.120 0.000 0.000 0.278 174 V C 0.319 176.364 176.094 -0.081 0.000 1.018 174 V CA -0.281 61.971 62.300 -0.080 0.000 0.814 174 V CB 1.412 33.212 31.823 -0.038 0.000 1.021 174 V HN 0.956 nan 8.190 nan 0.000 0.440 175 T N 5.759 120.242 114.554 -0.119 0.000 2.832 175 T HA 0.648 4.998 4.350 0.000 0.000 0.296 175 T C -0.819 173.841 174.700 -0.068 0.000 0.968 175 T CA 0.008 62.041 62.100 -0.111 0.000 1.107 175 T CB 0.487 69.251 68.868 -0.172 0.000 0.916 175 T HN 0.467 nan 8.240 nan 0.000 0.517 176 L N 4.945 126.143 121.223 -0.041 0.000 2.505 176 L HA 0.746 5.086 4.340 0.000 0.000 0.266 176 L C -0.069 176.795 176.870 -0.010 0.000 0.954 176 L CA -0.426 54.401 54.840 -0.022 0.000 0.852 176 L CB 1.534 43.590 42.059 -0.005 0.000 1.282 176 L HN 0.798 nan 8.230 nan 0.000 0.403 177 A N 6.721 129.533 122.820 -0.013 0.000 2.547 177 A HA 0.350 4.670 4.320 0.000 0.000 0.233 177 A C -1.671 175.924 177.584 0.018 0.000 1.067 177 A CA -0.103 51.932 52.037 -0.003 0.000 0.763 177 A CB -0.466 18.530 19.000 -0.006 0.000 1.007 177 A HN 0.742 nan 8.150 nan 0.000 0.506 178 P HA -0.180 nan 4.420 nan 0.000 0.215 178 P C 0.514 177.845 177.300 0.051 0.000 1.153 178 P CA 1.636 64.768 63.100 0.054 0.000 0.853 178 P CB 0.045 31.787 31.700 0.070 0.000 0.788 179 E N -0.255 119.968 120.200 0.039 0.000 2.472 179 E HA 0.020 4.371 4.350 0.000 0.000 0.200 179 E C 2.051 178.672 176.600 0.035 0.000 1.046 179 E CA 1.027 57.449 56.400 0.037 0.000 0.871 179 E CB -1.132 28.583 29.700 0.025 0.000 0.806 179 E HN 0.359 nan 8.360 nan 0.000 0.533 180 G N 0.170 108.988 108.800 0.030 0.000 3.088 180 G HA2 0.061 4.021 3.960 0.000 0.000 0.217 180 G HA3 0.061 4.021 3.960 0.000 0.000 0.217 180 G C 0.283 175.204 174.900 0.036 0.000 1.159 180 G CA -0.496 44.621 45.100 0.029 0.000 0.760 180 G HN 0.116 nan 8.290 nan 0.000 0.550 181 L N 2.252 123.497 121.223 0.036 0.000 2.573 181 L HA 0.214 4.554 4.340 0.000 0.000 0.290 181 L C -0.165 176.731 176.870 0.044 0.000 1.247 181 L CA 0.271 55.125 54.840 0.024 0.000 0.876 181 L CB 0.225 42.287 42.059 0.005 0.000 1.123 181 L HN 0.534 nan 8.230 nan 0.000 0.505 182 N N 0.903 119.631 118.700 0.046 0.000 2.521 182 N HA 0.253 4.993 4.740 0.000 0.000 0.269 182 N C 0.355 175.919 175.510 0.089 0.000 1.079 182 N CA -0.385 52.716 53.050 0.085 0.000 0.980 182 N CB 0.845 39.399 38.487 0.111 0.000 1.667 182 N HN 0.311 nan 8.380 nan 0.000 0.498 183 V N -0.456 119.518 119.914 0.100 0.000 2.363 183 V HA -0.337 3.783 4.120 0.000 0.000 0.254 183 V C 1.749 177.915 176.094 0.120 0.000 1.074 183 V CA 1.747 64.104 62.300 0.094 0.000 1.069 183 V CB -1.168 30.718 31.823 0.106 0.000 0.659 183 V HN 0.743 nan 8.190 nan 0.000 0.455 184 Y N 2.463 122.782 120.300 0.032 0.000 2.073 184 Y HA -0.172 4.378 4.550 0.000 0.000 0.257 184 Y C 2.504 178.416 175.900 0.019 0.000 1.093 184 Y CA 2.229 60.342 58.100 0.022 0.000 1.076 184 Y CB -1.045 37.418 38.460 0.003 0.000 0.984 184 Y HN 0.302 nan 8.280 nan 0.000 0.478 185 D N 0.312 120.691 120.400 -0.034 0.000 2.200 185 D HA -0.257 4.383 4.640 0.000 0.000 0.192 185 D C 2.334 178.572 176.300 -0.104 0.000 1.008 185 D CA 1.902 55.831 54.000 -0.118 0.000 0.872 185 D CB -0.366 40.437 40.800 0.005 0.000 0.923 185 D HN 0.331 nan 8.370 nan 0.000 0.447 186 I N 0.800 121.341 120.570 -0.048 0.000 2.069 186 I HA -0.230 3.940 4.170 0.000 0.000 0.237 186 I C 2.688 178.771 176.117 -0.057 0.000 1.053 186 I CA 0.839 62.114 61.300 -0.041 0.000 1.311 186 I CB -1.263 36.718 38.000 -0.031 0.000 1.030 186 I HN -0.052 nan 8.210 nan 0.000 0.398 187 V N 0.949 120.825 119.914 -0.064 0.000 2.392 187 V HA -0.271 3.849 4.120 0.000 0.000 0.249 187 V C 2.737 178.754 176.094 -0.128 0.000 1.059 187 V CA 1.924 64.185 62.300 -0.065 0.000 1.051 187 V CB -0.940 30.865 31.823 -0.031 0.000 0.658 187 V HN 0.420 nan 8.190 nan 0.000 0.455 188 R N 0.838 121.177 120.500 -0.269 0.000 2.103 188 R HA -0.150 4.190 4.340 0.000 0.000 0.242 188 R C 1.259 177.473 176.300 -0.144 0.000 1.142 188 R CA 1.788 57.695 56.100 -0.322 0.000 0.960 188 R CB -0.331 29.643 30.300 -0.543 0.000 0.858 188 R HN 0.694 nan 8.270 nan 0.000 0.439 189 T N -2.327 112.172 114.554 -0.091 0.000 2.918 189 T HA 0.181 4.531 4.350 0.000 0.000 0.283 189 T C 0.621 175.322 174.700 0.002 0.000 1.001 189 T CA -0.782 61.306 62.100 -0.021 0.000 1.041 189 T CB 1.805 70.678 68.868 0.007 0.000 1.028 189 T HN 0.218 nan 8.240 nan 0.000 0.511 190 E N 0.176 120.394 120.200 0.030 0.000 2.230 190 E HA 0.076 4.427 4.350 0.000 0.000 0.192 190 E C 0.778 177.404 176.600 0.042 0.000 0.987 190 E CA 0.456 56.875 56.400 0.032 0.000 0.841 190 E CB 0.305 30.026 29.700 0.035 0.000 0.783 190 E HN 0.393 nan 8.360 nan 0.000 0.481 191 R N 0.988 121.528 120.500 0.066 0.000 2.538 191 R HA 0.356 4.696 4.340 0.000 0.000 0.292 191 R C -1.456 174.900 176.300 0.093 0.000 1.008 191 R CA -0.460 55.687 56.100 0.078 0.000 0.896 191 R CB 1.651 32.006 30.300 0.092 0.000 1.187 191 R HN 0.039 nan 8.270 nan 0.000 0.440 192 L N 4.587 125.857 121.223 0.079 0.000 2.289 192 L HA 0.535 4.875 4.340 0.000 0.000 0.285 192 L C -1.185 175.760 176.870 0.124 0.000 1.049 192 L CA -0.638 54.253 54.840 0.085 0.000 0.804 192 L CB 1.401 43.490 42.059 0.050 0.000 1.195 192 L HN 0.325 nan 8.230 nan 0.000 0.428 193 V N 6.746 126.759 119.914 0.165 0.000 2.524 193 V HA 0.453 4.573 4.120 0.000 0.000 0.297 193 V C -0.212 176.031 176.094 0.249 0.000 1.035 193 V CA -0.429 62.004 62.300 0.222 0.000 0.867 193 V CB 1.657 33.663 31.823 0.305 0.000 1.004 193 V HN 0.885 nan 8.190 nan 0.000 0.426 194 M N 1.827 121.574 119.600 0.245 0.000 2.484 194 M HA 0.690 5.170 4.480 0.000 0.000 0.289 194 M C -0.898 175.571 176.300 0.282 0.000 1.206 194 M CA -0.652 54.807 55.300 0.264 0.000 0.892 194 M CB 2.191 34.933 32.600 0.237 0.000 1.712 194 M HN 0.485 nan 8.290 nan 0.000 0.462 195 D N 1.720 122.302 120.400 0.304 0.000 2.449 195 D HA 0.100 4.740 4.640 0.000 0.000 0.236 195 D C 0.799 177.259 176.300 0.268 0.000 1.149 195 D CA 0.183 54.361 54.000 0.295 0.000 0.878 195 D CB 1.049 42.021 40.800 0.286 0.000 1.198 195 D HN 0.825 nan 8.370 nan 0.000 0.446 196 L N 2.217 123.579 121.223 0.231 0.000 2.012 196 L HA -0.196 4.144 4.340 0.000 0.000 0.210 196 L C 2.279 179.312 176.870 0.271 0.000 1.073 196 L CA 1.376 56.359 54.840 0.240 0.000 0.748 196 L CB -0.572 41.601 42.059 0.189 0.000 0.891 196 L HN 0.610 nan 8.230 nan 0.000 0.431 197 D N 0.575 121.100 120.400 0.208 0.000 2.137 197 D HA -0.291 4.349 4.640 0.000 0.000 0.189 197 D C 2.060 178.480 176.300 0.200 0.000 0.998 197 D CA 2.089 56.193 54.000 0.174 0.000 0.839 197 D CB 0.155 41.035 40.800 0.134 0.000 0.962 197 D HN 0.282 nan 8.370 nan 0.000 0.446 198 A N 0.555 123.501 122.820 0.209 0.000 1.881 198 A HA -0.249 4.071 4.320 0.000 0.000 0.219 198 A C 2.269 180.021 177.584 0.281 0.000 1.215 198 A CA 2.301 54.464 52.037 0.210 0.000 0.648 198 A CB -1.912 17.211 19.000 0.206 0.000 0.832 198 A HN 0.647 nan 8.150 nan 0.000 0.455 199 W N 0.668 122.082 121.300 0.189 0.000 2.341 199 W HA -0.205 4.455 4.660 0.000 0.000 0.283 199 W C 2.155 178.809 176.519 0.224 0.000 1.215 199 W CA 2.040 59.550 57.345 0.276 0.000 1.211 199 W CB 0.004 29.597 29.460 0.221 0.000 1.131 199 W HN 0.615 nan 8.180 nan 0.000 0.552 200 E N -0.539 119.848 120.200 0.312 0.000 2.015 200 E HA -0.241 4.109 4.350 0.000 0.000 0.191 200 E C 2.198 178.772 176.600 -0.043 0.000 0.991 200 E CA 1.738 58.214 56.400 0.128 0.000 0.802 200 E CB -0.675 29.117 29.700 0.152 0.000 0.759 200 E HN 0.091 nan 8.360 nan 0.000 0.447 201 V N 1.013 120.941 119.914 0.024 0.000 2.324 201 V HA -0.253 3.868 4.120 0.000 0.000 0.250 201 V C 2.164 178.223 176.094 -0.058 0.000 1.060 201 V CA 2.278 64.574 62.300 -0.007 0.000 1.042 201 V CB -0.678 31.169 31.823 0.041 0.000 0.650 201 V HN 0.521 nan 8.190 nan 0.000 0.450 202 F N 0.713 120.569 119.950 -0.156 0.000 2.202 202 F HA -0.165 4.363 4.527 0.000 0.000 0.301 202 F C 2.242 177.851 175.800 -0.319 0.000 1.082 202 F CA 2.049 59.917 58.000 -0.220 0.000 1.313 202 F CB -0.523 38.318 39.000 -0.265 0.000 1.024 202 F HN 0.194 nan 8.300 nan 0.000 0.495 203 Q N 0.685 119.924 119.800 -0.934 0.000 2.123 203 Q HA -0.165 4.175 4.340 0.000 0.000 0.199 203 Q C 2.208 177.898 176.000 -0.516 0.000 0.966 203 Q CA 1.180 56.393 55.803 -0.982 0.000 0.845 203 Q CB -0.985 27.260 28.738 -0.821 0.000 0.907 203 Q HN 0.541 nan 8.270 nan 0.000 0.439 204 N N 1.341 119.852 118.700 -0.314 0.000 2.166 204 N HA -0.196 4.544 4.740 0.000 0.000 0.186 204 N C 1.628 177.028 175.510 -0.183 0.000 1.019 204 N CA 0.921 53.861 53.050 -0.184 0.000 0.856 204 N CB -0.051 38.374 38.487 -0.104 0.000 0.993 204 N HN 0.145 nan 8.380 nan 0.000 0.426 205 R N 0.145 120.523 120.500 -0.204 0.000 2.355 205 R HA -0.086 4.254 4.340 0.000 0.000 0.219 205 R C -0.431 175.761 176.300 -0.180 0.000 1.107 205 R CA 0.977 56.988 56.100 -0.148 0.000 1.021 205 R CB -0.198 30.050 30.300 -0.087 0.000 0.852 205 R HN 0.380 nan 8.270 nan 0.000 0.475 206 I N -5.133 115.275 120.570 -0.269 0.000 2.776 206 I HA 0.166 4.336 4.170 0.000 0.000 0.281 206 I C -0.416 175.516 176.117 -0.310 0.000 1.620 206 I CA -0.657 60.499 61.300 -0.240 0.000 1.172 206 I CB 0.609 38.486 38.000 -0.205 0.000 1.593 206 I HN -0.116 nan 8.210 nan 0.000 0.418 207 G N 3.021 111.696 108.800 -0.209 0.000 3.717 207 G HA2 0.730 4.690 3.960 0.000 0.000 0.258 207 G HA3 0.730 4.690 3.960 0.000 0.000 0.258 207 G C 0.193 175.020 174.900 -0.122 0.000 1.088 207 G CA 0.165 45.153 45.100 -0.186 0.000 1.737 207 G HN 1.370 nan 8.290 nan 0.000 0.648 208 G N 0.000 108.723 108.800 -0.129 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