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 2j03_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 0.041 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 0.946 121.368 120.400 0.036 0.000 4.789 2 K HA -0.210 4.110 4.320 0.000 0.000 0.520 2 K C -0.195 176.437 176.600 0.052 0.000 1.309 2 K CA 1.879 58.189 56.287 0.039 0.000 1.141 2 K CB -0.753 31.769 32.500 0.036 0.000 1.885 2 K HN 0.859 nan 8.250 nan 0.000 0.283 3 E N 0.365 120.596 120.200 0.052 0.000 2.671 3 E HA 0.039 4.389 4.350 0.000 0.000 0.204 3 E C -0.459 176.175 176.600 0.056 0.000 0.940 3 E CA -0.497 55.946 56.400 0.071 0.000 1.328 3 E CB 0.383 30.134 29.700 0.084 0.000 1.214 3 E HN 0.263 nan 8.360 nan 0.000 0.624 4 V N 2.694 122.626 119.914 0.031 0.000 2.420 4 V HA 0.181 4.301 4.120 0.000 0.000 0.274 4 V C 1.100 177.194 176.094 0.000 0.000 1.003 4 V CA 0.776 63.081 62.300 0.008 0.000 1.092 4 V CB -0.015 31.811 31.823 0.005 0.000 1.002 4 V HN 0.428 nan 8.190 nan 0.000 0.473 5 A N 5.758 128.557 122.820 -0.034 0.000 2.911 5 A HA 0.668 4.988 4.320 0.000 0.000 0.202 5 A C 0.199 177.756 177.584 -0.045 0.000 2.026 5 A CA -0.100 51.904 52.037 -0.056 0.000 0.923 5 A CB 0.374 19.266 19.000 -0.181 0.000 1.859 5 A HN 0.824 nan 8.150 nan 0.000 0.782 6 V N -0.571 119.307 119.914 -0.059 0.000 2.722 6 V HA 0.164 4.284 4.120 0.000 0.000 0.260 6 V C -1.114 174.989 176.094 0.016 0.000 0.941 6 V CA -0.529 61.761 62.300 -0.017 0.000 0.888 6 V CB 0.484 32.297 31.823 -0.017 0.000 1.059 6 V HN 0.681 nan 8.190 nan 0.000 0.486 7 Y N 3.258 123.488 120.300 -0.115 0.000 2.702 7 Y HA 0.373 4.923 4.550 0.000 0.000 0.336 7 Y C 0.307 176.164 175.900 -0.071 0.000 1.235 7 Y CA 0.152 58.189 58.100 -0.106 0.000 1.492 7 Y CB 0.904 39.307 38.460 -0.095 0.000 1.308 7 Y HN 0.727 nan 8.280 nan 0.000 0.589 8 Q N 6.444 126.045 119.800 -0.333 0.000 2.372 8 Q HA 0.375 4.715 4.340 0.000 0.000 0.259 8 Q C -0.728 174.908 176.000 -0.607 0.000 0.993 8 Q CA -0.508 55.065 55.803 -0.383 0.000 0.854 8 Q CB 0.112 28.753 28.738 -0.162 0.000 1.231 8 Q HN 0.729 nan 8.270 nan 0.000 0.462 9 I N 7.652 127.924 120.570 -0.496 0.000 3.310 9 I HA -0.207 3.963 4.170 0.000 0.000 0.345 9 I C -1.377 174.574 176.117 -0.277 0.000 1.215 9 I CA -0.123 60.948 61.300 -0.382 0.000 1.472 9 I CB 0.354 38.232 38.000 -0.204 0.000 1.305 9 I HN 0.684 nan 8.210 nan 0.000 0.500 10 P HA -0.005 nan 4.420 nan 0.000 0.215 10 P C 0.973 178.236 177.300 -0.061 0.000 1.157 10 P CA 1.027 64.063 63.100 -0.107 0.000 0.869 10 P CB 0.790 32.473 31.700 -0.029 0.000 0.781 11 V N -1.135 118.750 119.914 -0.047 0.000 5.433 11 V HA 0.143 4.263 4.120 0.000 0.000 0.113 11 V C 2.397 178.473 176.094 -0.030 0.000 0.910 11 V CA -0.153 62.131 62.300 -0.026 0.000 1.337 11 V CB -0.758 31.061 31.823 -0.007 0.000 2.216 11 V HN -0.185 nan 8.190 nan 0.000 0.473 12 L N 1.376 122.588 121.223 -0.019 0.000 2.249 12 L HA 0.159 4.499 4.340 0.000 0.000 0.207 12 L C 1.175 178.032 176.870 -0.022 0.000 1.090 12 L CA 0.666 55.495 54.840 -0.018 0.000 0.802 12 L CB -0.211 41.844 42.059 -0.007 0.000 0.947 12 L HN 0.505 nan 8.230 nan 0.000 0.453 13 S N 0.285 115.975 115.700 -0.017 0.000 2.516 13 S HA 0.205 4.675 4.470 0.000 0.000 0.282 13 S C -2.159 172.412 174.600 -0.049 0.000 1.286 13 S CA -1.224 56.971 58.200 -0.009 0.000 1.066 13 S CB 0.351 63.569 63.200 0.031 0.000 0.884 13 S HN -0.095 nan 8.310 nan 0.000 0.491 14 P HA 0.033 nan 4.420 nan 0.000 0.288 14 P C -0.410 176.821 177.300 -0.115 0.000 1.320 14 P CA -0.147 62.916 63.100 -0.061 0.000 0.862 14 P CB 0.176 31.861 31.700 -0.025 0.000 1.369 15 S N -0.495 115.150 115.700 -0.091 0.000 2.466 15 S HA 0.504 4.974 4.470 0.000 0.000 0.313 15 S C 0.608 175.231 174.600 0.039 0.000 1.078 15 S CA -0.639 57.493 58.200 -0.114 0.000 1.115 15 S CB 0.282 63.422 63.200 -0.101 0.000 1.006 15 S HN 0.560 nan 8.310 nan 0.000 0.487 16 G N 2.388 111.346 108.800 0.264 0.000 2.468 16 G HA2 0.573 4.533 3.960 0.000 0.000 0.264 16 G HA3 0.573 4.533 3.960 0.000 0.000 0.264 16 G C -0.194 174.824 174.900 0.196 0.000 1.460 16 G CA -0.723 44.558 45.100 0.301 0.000 1.060 16 G HN 0.623 nan 8.290 nan 0.000 0.543 17 R N -1.747 118.802 120.500 0.082 0.000 2.644 17 R HA 0.399 4.739 4.340 0.000 0.000 0.257 17 R C -0.273 175.978 176.300 -0.082 0.000 1.082 17 R CA -0.787 55.316 56.100 0.005 0.000 0.927 17 R CB 2.216 32.515 30.300 -0.001 0.000 1.258 17 R HN 0.603 nan 8.270 nan 0.000 0.459 18 R N 1.023 121.436 120.500 -0.146 0.000 3.287 18 R HA 0.465 4.805 4.340 0.000 0.000 0.221 18 R C -0.961 175.277 176.300 -0.104 0.000 1.684 18 R CA -0.401 55.594 56.100 -0.176 0.000 0.976 18 R CB 1.408 31.507 30.300 -0.336 0.000 2.102 18 R HN 0.853 nan 8.270 nan 0.000 0.541 19 E N -0.151 120.013 120.200 -0.061 0.000 2.377 19 E HA 0.274 4.624 4.350 0.000 0.000 0.277 19 E C -1.752 174.946 176.600 0.163 0.000 1.190 19 E CA -0.797 55.633 56.400 0.050 0.000 0.917 19 E CB 0.829 30.550 29.700 0.035 0.000 1.296 19 E HN 0.325 nan 8.360 nan 0.000 0.417 20 L N 1.304 122.636 121.223 0.183 0.000 3.141 20 L HA 0.483 4.823 4.340 0.000 0.000 0.254 20 L C 0.421 177.370 176.870 0.133 0.000 0.951 20 L CA 0.102 55.053 54.840 0.185 0.000 1.138 20 L CB 1.290 43.523 42.059 0.290 0.000 1.685 20 L HN 1.071 nan 8.230 nan 0.000 0.556 21 A N 2.718 125.590 122.820 0.087 0.000 5.122 21 A HA -0.307 4.013 4.320 0.000 0.000 0.975 21 A C 1.705 179.332 177.584 0.071 0.000 1.456 21 A CA 2.004 54.080 52.037 0.064 0.000 3.275 21 A CB -1.117 17.910 19.000 0.044 0.000 1.697 21 A HN 1.408 nan 8.150 nan 0.000 1.014 22 A N -1.535 121.319 122.820 0.057 0.000 2.248 22 A HA 0.062 4.382 4.320 0.000 0.000 0.210 22 A C 1.157 178.788 177.584 0.079 0.000 1.174 22 A CA 1.606 53.679 52.037 0.060 0.000 0.750 22 A CB -0.664 18.363 19.000 0.044 0.000 0.780 22 A HN 0.609 nan 8.150 nan 0.000 0.478 23 D N -0.467 119.986 120.400 0.089 0.000 2.352 23 D HA 0.128 4.768 4.640 0.000 0.000 0.232 23 D C 0.381 176.796 176.300 0.192 0.000 1.055 23 D CA 0.425 54.499 54.000 0.123 0.000 0.891 23 D CB 0.350 41.197 40.800 0.079 0.000 0.897 23 D HN 0.240 nan 8.370 nan 0.000 0.529 24 L N 0.068 121.382 121.223 0.151 0.000 2.309 24 L HA 0.305 4.645 4.340 0.000 0.000 0.240 24 L C -2.355 174.579 176.870 0.106 0.000 1.136 24 L CA -1.911 53.019 54.840 0.151 0.000 0.985 24 L CB 1.337 43.482 42.059 0.144 0.000 1.572 24 L HN -0.327 nan 8.230 nan 0.000 0.426 25 P HA 0.056 nan 4.420 nan 0.000 0.252 25 P C -0.670 176.665 177.300 0.059 0.000 1.183 25 P CA 0.471 63.612 63.100 0.068 0.000 0.973 25 P CB 0.424 32.158 31.700 0.057 0.000 0.990 26 A N 4.700 127.556 122.820 0.059 0.000 2.834 26 A HA 0.342 4.662 4.320 0.000 0.000 0.205 26 A C 0.037 177.648 177.584 0.045 0.000 1.761 26 A CA -0.171 51.896 52.037 0.050 0.000 1.709 26 A CB 0.375 19.406 19.000 0.051 0.000 1.488 26 A HN 0.364 nan 8.150 nan 0.000 0.457 27 E N 1.300 121.527 120.200 0.045 0.000 2.400 27 E HA 0.378 4.728 4.350 0.000 0.000 0.232 27 E C -1.316 175.314 176.600 0.050 0.000 0.988 27 E CA -0.593 55.833 56.400 0.043 0.000 0.823 27 E CB 0.460 30.183 29.700 0.039 0.000 1.246 27 E HN 0.475 nan 8.360 nan 0.000 0.441 28 I N 0.059 120.660 120.570 0.052 0.000 2.648 28 I HA 0.071 4.241 4.170 0.000 0.000 0.284 28 I C 0.332 176.487 176.117 0.064 0.000 1.153 28 I CA -0.204 61.132 61.300 0.059 0.000 1.426 28 I CB 0.094 38.128 38.000 0.057 0.000 1.381 28 I HN 0.174 nan 8.210 nan 0.000 0.571 29 N N 6.940 125.687 118.700 0.077 0.000 2.564 29 N HA 0.376 5.116 4.740 0.000 0.000 0.248 29 N C -2.064 173.517 175.510 0.119 0.000 0.986 29 N CA -2.052 51.056 53.050 0.096 0.000 0.921 29 N CB 1.605 40.155 38.487 0.104 0.000 1.136 29 N HN 0.287 nan 8.380 nan 0.000 0.509 30 P HA -0.187 nan 4.420 nan 0.000 0.215 30 P C 1.021 178.437 177.300 0.193 0.000 1.163 30 P CA 1.438 64.614 63.100 0.127 0.000 0.894 30 P CB 0.147 31.901 31.700 0.089 0.000 0.791 31 H N -0.598 118.544 119.070 0.120 0.000 2.254 31 H HA -0.158 4.398 4.556 0.000 0.000 0.294 31 H C 1.983 177.492 175.328 0.302 0.000 1.071 31 H CA 1.854 58.026 56.048 0.206 0.000 1.228 31 H CB -1.168 28.682 29.762 0.147 0.000 1.358 31 H HN -0.094 nan 8.280 nan 0.000 0.495 32 L N -0.754 120.531 121.223 0.103 0.000 2.010 32 L HA -0.258 4.082 4.340 0.000 0.000 0.219 32 L C 2.461 179.345 176.870 0.023 0.000 1.077 32 L CA 1.695 56.544 54.840 0.015 0.000 0.773 32 L CB -0.511 41.594 42.059 0.077 0.000 0.892 32 L HN 0.388 nan 8.230 nan 0.000 0.436 33 L N -0.474 120.804 121.223 0.091 0.000 1.978 33 L HA -0.314 4.026 4.340 0.000 0.000 0.218 33 L C 2.180 179.135 176.870 0.141 0.000 1.075 33 L CA 2.644 57.549 54.840 0.109 0.000 0.767 33 L CB -1.075 41.062 42.059 0.130 0.000 0.890 33 L HN 0.578 nan 8.230 nan 0.000 0.434 34 W N 0.674 121.962 121.300 -0.021 0.000 2.317 34 W HA -0.283 4.377 4.660 0.000 0.000 0.318 34 W C 2.589 179.094 176.519 -0.023 0.000 1.227 34 W CA 2.297 59.638 57.345 -0.007 0.000 1.269 34 W CB -0.537 28.915 29.460 -0.015 0.000 1.155 34 W HN 0.360 nan 8.180 nan 0.000 0.484 35 E N -0.352 119.723 120.200 -0.208 0.000 2.108 35 E HA -0.323 4.027 4.350 0.000 0.000 0.203 35 E C 1.987 178.435 176.600 -0.254 0.000 1.022 35 E CA 2.869 59.012 56.400 -0.428 0.000 0.823 35 E CB -0.424 29.120 29.700 -0.258 0.000 0.744 35 E HN 0.222 nan 8.360 nan 0.000 0.456 36 V N 0.124 119.973 119.914 -0.109 0.000 2.407 36 V HA -0.248 3.872 4.120 0.000 0.000 0.248 36 V C 2.294 178.447 176.094 0.100 0.000 1.055 36 V CA 1.493 63.800 62.300 0.011 0.000 1.049 36 V CB -0.395 31.443 31.823 0.025 0.000 0.662 36 V HN 0.193 nan 8.190 nan 0.000 0.455 37 V N 0.252 120.161 119.914 -0.007 0.000 2.270 37 V HA -0.248 3.872 4.120 0.000 0.000 0.245 37 V C 2.519 178.531 176.094 -0.137 0.000 1.043 37 V CA 2.321 64.624 62.300 0.004 0.000 1.014 37 V CB -0.843 31.032 31.823 0.087 0.000 0.645 37 V HN 0.521 nan 8.190 nan 0.000 0.447 38 R N -0.620 119.675 120.500 -0.342 0.000 2.132 38 R HA -0.309 4.031 4.340 0.000 0.000 0.233 38 R C 2.166 178.398 176.300 -0.113 0.000 1.125 38 R CA 2.839 58.752 56.100 -0.310 0.000 0.914 38 R CB -0.809 29.160 30.300 -0.551 0.000 0.845 38 R HN 0.559 nan 8.270 nan 0.000 0.431 39 W N 1.703 122.867 121.300 -0.227 0.000 2.280 39 W HA -0.343 4.317 4.660 0.000 0.000 0.332 39 W C 2.221 178.557 176.519 -0.306 0.000 1.300 39 W CA 2.412 59.542 57.345 -0.360 0.000 1.274 39 W CB -0.585 28.609 29.460 -0.443 0.000 1.141 39 W HN 0.320 nan 8.180 nan 0.000 0.474 40 Q N -0.291 119.327 119.800 -0.303 0.000 2.014 40 Q HA -0.242 4.098 4.340 0.000 0.000 0.207 40 Q C 2.327 178.010 176.000 -0.529 0.000 0.993 40 Q CA 2.328 57.801 55.803 -0.550 0.000 0.850 40 Q CB -0.927 27.689 28.738 -0.202 0.000 0.916 40 Q HN 0.444 nan 8.270 nan 0.000 0.417 41 L N -0.209 120.765 121.223 -0.415 0.000 2.549 41 L HA -0.101 4.239 4.340 0.000 0.000 0.229 41 L C 2.031 178.720 176.870 -0.301 0.000 1.158 41 L CA 0.369 54.974 54.840 -0.392 0.000 0.842 41 L CB -0.280 41.566 42.059 -0.356 0.000 0.952 41 L HN 0.170 nan 8.230 nan 0.000 0.452 42 A N 0.952 123.600 122.820 -0.287 0.000 1.909 42 A HA -0.064 4.256 4.320 0.000 0.000 0.210 42 A C 2.241 179.703 177.584 -0.203 0.000 1.273 42 A CA 0.615 52.547 52.037 -0.176 0.000 0.654 42 A CB -0.179 18.838 19.000 0.029 0.000 0.945 42 A HN 0.348 nan 8.150 nan 0.000 0.471 43 K N 1.012 121.176 120.400 -0.394 0.000 2.089 43 K HA -0.277 4.043 4.320 0.000 0.000 0.210 43 K C 1.733 178.168 176.600 -0.275 0.000 1.048 43 K CA 1.948 57.997 56.287 -0.396 0.000 0.926 43 K CB -0.561 31.473 32.500 -0.777 0.000 0.714 43 K HN 0.554 nan 8.250 nan 0.000 0.448 44 R N 1.275 121.587 120.500 -0.313 0.000 2.316 44 R HA 0.023 4.363 4.340 0.000 0.000 0.202 44 R C 0.713 176.918 176.300 -0.158 0.000 1.029 44 R CA 0.059 56.023 56.100 -0.228 0.000 1.018 44 R CB -0.334 29.814 30.300 -0.253 0.000 0.888 44 R HN 0.062 nan 8.270 nan 0.000 0.471 45 R N 2.501 122.913 120.500 -0.146 0.000 2.404 45 R HA 0.011 4.351 4.340 0.000 0.000 0.315 45 R C -0.278 176.008 176.300 -0.024 0.000 1.032 45 R CA -0.066 55.962 56.100 -0.120 0.000 0.992 45 R CB 0.424 30.591 30.300 -0.221 0.000 0.959 45 R HN 0.147 nan 8.270 nan 0.000 0.428 46 R N 3.785 124.262 120.500 -0.037 0.000 3.710 46 R HA 0.087 4.427 4.340 0.000 0.000 0.201 46 R C -0.319 176.005 176.300 0.040 0.000 1.641 46 R CA -0.028 56.070 56.100 -0.003 0.000 1.390 46 R CB -0.034 30.251 30.300 -0.024 0.000 1.341 46 R HN 0.764 nan 8.270 nan 0.000 0.728 47 G N 1.915 110.787 108.800 0.119 0.000 2.327 47 G HA2 0.011 3.971 3.960 0.000 0.000 0.278 47 G HA3 0.011 3.971 3.960 0.000 0.000 0.278 47 G C 0.191 175.147 174.900 0.094 0.000 1.145 47 G CA 0.005 45.215 45.100 0.184 0.000 1.097 47 G HN 0.568 nan 8.290 nan 0.000 0.430 48 T N -0.808 113.790 114.554 0.073 0.000 4.003 48 T HA 0.530 4.880 4.350 0.000 0.000 0.239 48 T C 0.097 174.821 174.700 0.040 0.000 0.992 48 T CA -0.017 62.108 62.100 0.042 0.000 1.317 48 T CB 0.703 69.585 68.868 0.022 0.000 0.940 48 T HN 0.838 nan 8.240 nan 0.000 0.593 49 A N 1.382 124.236 122.820 0.056 0.000 2.582 49 A HA 0.745 5.066 4.320 0.000 0.000 0.336 49 A C 0.395 178.003 177.584 0.040 0.000 1.445 49 A CA -0.600 51.466 52.037 0.049 0.000 0.997 49 A CB 0.217 19.258 19.000 0.068 0.000 1.148 49 A HN 0.606 nan 8.150 nan 0.000 0.514 50 S N 2.066 117.782 115.700 0.027 0.000 2.509 50 S HA 0.834 5.304 4.470 0.000 0.000 0.297 50 S C -0.118 174.493 174.600 0.020 0.000 1.118 50 S CA 0.205 58.418 58.200 0.021 0.000 1.074 50 S CB 1.056 64.263 63.200 0.012 0.000 1.038 50 S HN 1.298 nan 8.310 nan 0.000 0.498 51 T N 1.256 115.822 114.554 0.020 0.000 2.993 51 T HA 0.486 4.836 4.350 0.000 0.000 0.312 51 T C -1.307 173.400 174.700 0.011 0.000 1.115 51 T CA -1.022 61.088 62.100 0.018 0.000 1.027 51 T CB 0.866 69.752 68.868 0.029 0.000 1.116 51 T HN 0.605 nan 8.240 nan 0.000 0.464 52 K N 2.151 122.551 120.400 -0.001 0.000 2.379 52 K HA 0.403 4.723 4.320 0.000 0.000 0.284 52 K C 0.912 177.508 176.600 -0.007 0.000 1.044 52 K CA -0.404 55.877 56.287 -0.011 0.000 0.974 52 K CB 0.990 33.472 32.500 -0.029 0.000 0.962 52 K HN 0.713 nan 8.250 nan 0.000 0.474 53 T N 1.000 115.548 114.554 -0.009 0.000 2.773 53 T HA 0.019 4.369 4.350 0.000 0.000 0.337 53 T C 1.564 176.252 174.700 -0.020 0.000 1.086 53 T CA -0.090 62.001 62.100 -0.015 0.000 0.998 53 T CB 0.649 69.510 68.868 -0.012 0.000 1.281 53 T HN 0.704 nan 8.240 nan 0.000 0.525 54 R N -0.592 119.890 120.500 -0.029 0.000 2.088 54 R HA -0.027 4.313 4.340 0.000 0.000 0.232 54 R C 2.441 178.729 176.300 -0.020 0.000 1.136 54 R CA 2.133 58.218 56.100 -0.025 0.000 0.926 54 R CB -1.246 29.031 30.300 -0.038 0.000 0.837 54 R HN 0.727 nan 8.270 nan 0.000 0.429 55 G N -0.248 108.537 108.800 -0.024 0.000 2.443 55 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 55 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 55 G C 1.229 176.110 174.900 -0.031 0.000 1.131 55 G CA 0.613 45.698 45.100 -0.025 0.000 0.775 55 G HN 0.397 nan 8.290 nan 0.000 0.547 56 E N -0.177 120.005 120.200 -0.031 0.000 2.209 56 E HA -0.022 4.328 4.350 0.000 0.000 0.196 56 E C 1.534 178.097 176.600 -0.062 0.000 0.993 56 E CA -0.126 56.252 56.400 -0.038 0.000 0.819 56 E CB -0.113 29.571 29.700 -0.028 0.000 0.745 56 E HN 0.214 nan 8.360 nan 0.000 0.477 57 V N -0.045 119.828 119.914 -0.067 0.000 3.566 57 V HA 0.070 4.190 4.120 0.000 0.000 0.301 57 V C 0.990 176.963 176.094 -0.203 0.000 1.105 57 V CA 0.667 62.887 62.300 -0.134 0.000 1.142 57 V CB 1.274 33.043 31.823 -0.090 0.000 1.107 57 V HN 0.261 nan 8.190 nan 0.000 0.481 58 A N 1.208 123.789 122.820 -0.398 0.000 2.684 58 A HA 0.430 4.750 4.320 0.000 0.000 0.288 58 A C -0.065 177.275 177.584 -0.406 0.000 1.337 58 A CA -0.229 51.591 52.037 -0.361 0.000 0.946 58 A CB -0.468 18.340 19.000 -0.320 0.000 1.093 58 A HN 0.707 nan 8.150 nan 0.000 0.543 59 Y N -0.972 119.292 120.300 -0.060 0.000 2.519 59 Y HA 0.490 5.040 4.550 0.000 0.000 0.324 59 Y C 1.309 177.161 175.900 -0.079 0.000 1.214 59 Y CA -0.447 57.608 58.100 -0.074 0.000 1.260 59 Y CB 1.016 39.414 38.460 -0.102 0.000 1.311 59 Y HN 0.201 nan 8.280 nan 0.000 0.505 60 S N -0.211 115.562 115.700 0.122 0.000 2.617 60 S HA 0.222 4.692 4.470 0.000 0.000 0.255 60 S C 1.093 175.684 174.600 -0.015 0.000 1.318 60 S CA 0.103 58.316 58.200 0.022 0.000 0.978 60 S CB 0.320 63.517 63.200 -0.005 0.000 0.961 60 S HN 0.924 nan 8.310 nan 0.000 0.582 61 G N 0.392 109.169 108.800 -0.038 0.000 3.192 61 G HA2 0.171 4.131 3.960 0.000 0.000 0.239 61 G HA3 0.171 4.131 3.960 0.000 0.000 0.239 61 G C 0.481 175.335 174.900 -0.076 0.000 1.084 61 G CA -0.441 44.624 45.100 -0.059 0.000 0.784 61 G HN 0.716 nan 8.290 nan 0.000 0.540 62 R N 0.909 121.362 120.500 -0.078 0.000 2.817 62 R HA 0.081 4.421 4.340 0.000 0.000 0.264 62 R C -0.028 176.202 176.300 -0.118 0.000 1.009 62 R CA 0.124 56.175 56.100 -0.081 0.000 1.133 62 R CB 0.331 30.585 30.300 -0.077 0.000 1.013 62 R HN 0.068 nan 8.270 nan 0.000 0.453 63 K N 5.872 126.215 120.400 -0.094 0.000 2.244 63 K HA 0.048 4.368 4.320 0.000 0.000 0.263 63 K C 1.514 178.034 176.600 -0.133 0.000 1.103 63 K CA -0.182 56.042 56.287 -0.104 0.000 0.966 63 K CB 0.208 32.684 32.500 -0.041 0.000 1.429 63 K HN 0.734 nan 8.250 nan 0.000 0.434 64 I N 3.601 124.006 120.570 -0.275 0.000 2.210 64 I HA -0.266 3.904 4.170 0.000 0.000 0.249 64 I C -0.485 175.398 176.117 -0.390 0.000 1.047 64 I CA 1.679 62.707 61.300 -0.454 0.000 1.323 64 I CB 0.149 37.668 38.000 -0.802 0.000 1.017 64 I HN 0.532 nan 8.210 nan 0.000 0.427 65 W N -0.600 120.728 121.300 0.048 0.000 2.936 65 W HA 0.377 5.037 4.660 0.000 0.000 0.338 65 W C -1.787 174.744 176.519 0.021 0.000 1.121 65 W CA -2.145 55.227 57.345 0.045 0.000 1.209 65 W CB -0.219 29.284 29.460 0.072 0.000 1.420 65 W HN -0.268 nan 8.180 nan 0.000 0.516 66 P HA -0.302 nan 4.420 nan 0.000 0.220 66 P C 1.068 178.419 177.300 0.085 0.000 1.142 66 P CA 3.001 66.175 63.100 0.124 0.000 0.801 66 P CB 0.385 32.138 31.700 0.088 0.000 0.764 67 Q N -3.092 116.792 119.800 0.140 0.000 2.559 67 Q HA -0.295 4.045 4.340 0.000 0.000 0.151 67 Q C 1.090 177.096 176.000 0.011 0.000 0.725 67 Q CA 2.191 58.042 55.803 0.082 0.000 1.230 67 Q CB -2.012 26.751 28.738 0.041 0.000 1.099 67 Q HN 0.214 nan 8.270 nan 0.000 1.047 68 K N -1.094 119.275 120.400 -0.052 0.000 2.511 68 K HA 0.335 4.655 4.320 0.000 0.000 0.209 68 K C -0.120 176.462 176.600 -0.031 0.000 1.301 68 K CA 0.750 56.963 56.287 -0.123 0.000 0.967 68 K CB 0.572 32.891 32.500 -0.302 0.000 1.109 68 K HN 0.542 nan 8.250 nan 0.000 0.561 69 H N -0.634 118.427 119.070 -0.015 0.000 2.624 69 H HA 0.241 4.797 4.556 0.000 0.000 0.233 69 H C -0.573 174.720 175.328 -0.059 0.000 1.376 69 H CA -0.163 55.865 56.048 -0.032 0.000 1.137 69 H CB 1.182 30.933 29.762 -0.019 0.000 1.867 69 H HN 0.013 nan 8.280 nan 0.000 0.547 70 T N -1.691 112.871 114.554 0.013 0.000 2.975 70 T HA 0.181 4.531 4.350 0.000 0.000 0.261 70 T C 1.889 176.498 174.700 -0.152 0.000 0.984 70 T CA 0.575 62.612 62.100 -0.104 0.000 0.911 70 T CB 1.050 69.779 68.868 -0.231 0.000 1.127 70 T HN 0.651 nan 8.240 nan 0.000 0.514 71 G N 2.500 111.234 108.800 -0.109 0.000 2.708 71 G HA2 -0.292 3.668 3.960 0.000 0.000 0.229 71 G HA3 -0.292 3.668 3.960 0.000 0.000 0.229 71 G C 0.398 175.195 174.900 -0.171 0.000 1.236 71 G CA -0.221 44.811 45.100 -0.114 0.000 0.749 71 G HN 0.419 nan 8.290 nan 0.000 0.515 72 R N 1.847 122.163 120.500 -0.307 0.000 2.740 72 R HA 0.384 4.724 4.340 0.000 0.000 0.263 72 R C 1.208 177.343 176.300 -0.275 0.000 0.997 72 R CA 0.703 56.526 56.100 -0.462 0.000 1.108 72 R CB -0.349 29.268 30.300 -1.138 0.000 0.969 72 R HN 1.054 nan 8.270 nan 0.000 0.431 73 A N 3.506 126.242 122.820 -0.140 0.000 2.448 73 A HA 0.078 4.398 4.320 0.000 0.000 0.239 73 A C 0.599 178.132 177.584 -0.085 0.000 1.080 73 A CA -0.153 51.828 52.037 -0.093 0.000 0.779 73 A CB 0.224 19.180 19.000 -0.072 0.000 1.026 73 A HN 0.729 nan 8.150 nan 0.000 0.499 74 R N 1.649 122.052 120.500 -0.161 0.000 2.490 74 R HA 0.403 4.743 4.340 0.000 0.000 0.280 74 R C -1.240 174.913 176.300 -0.246 0.000 1.077 74 R CA 0.135 56.201 56.100 -0.057 0.000 1.065 74 R CB 0.369 30.649 30.300 -0.033 0.000 1.003 74 R HN 0.784 nan 8.270 nan 0.000 0.470 75 H N 0.532 119.768 119.070 0.276 0.000 3.012 75 H HA 0.304 4.860 4.556 0.000 0.000 0.367 75 H C 0.138 175.449 175.328 -0.028 0.000 1.211 75 H CA -0.117 56.023 56.048 0.153 0.000 1.139 75 H CB 2.064 31.936 29.762 0.184 0.000 1.838 75 H HN 0.797 nan 8.280 nan 0.000 0.550 76 G N 0.505 109.334 108.800 0.050 0.000 2.722 76 G HA2 0.059 4.019 3.960 0.000 0.000 0.201 76 G HA3 0.059 4.019 3.960 0.000 0.000 0.201 76 G C -0.166 174.576 174.900 -0.263 0.000 1.926 76 G CA 0.114 45.155 45.100 -0.098 0.000 0.872 76 G HN 0.673 nan 8.290 nan 0.000 0.581 77 D N 0.140 120.320 120.400 -0.367 0.000 2.419 77 D HA 0.183 4.823 4.640 0.000 0.000 0.234 77 D C 1.533 177.366 176.300 -0.779 0.000 1.014 77 D CA -0.748 52.990 54.000 -0.438 0.000 0.919 77 D CB 1.709 42.361 40.800 -0.246 0.000 1.366 77 D HN 0.313 nan 8.370 nan 0.000 0.490 78 I N -1.647 118.438 120.570 -0.808 0.000 3.164 78 I HA 0.012 4.182 4.170 0.000 0.000 0.278 78 I C 1.392 177.104 176.117 -0.674 0.000 1.320 78 I CA 0.708 61.390 61.300 -1.030 0.000 1.422 78 I CB -1.857 35.655 38.000 -0.813 0.000 1.066 78 I HN 0.510 nan 8.210 nan 0.000 0.503 79 G N 0.871 109.445 108.800 -0.377 0.000 2.712 79 G HA2 0.269 4.229 3.960 0.000 0.000 0.212 79 G HA3 0.269 4.229 3.960 0.000 0.000 0.212 79 G C 0.896 175.739 174.900 -0.095 0.000 1.142 79 G CA 0.344 45.414 45.100 -0.051 0.000 0.789 79 G HN 0.631 nan 8.290 nan 0.000 0.535 80 A N 1.745 124.417 122.820 -0.248 0.000 2.567 80 A HA 0.367 4.687 4.320 0.000 0.000 0.240 80 A C -0.331 177.303 177.584 0.083 0.000 1.053 80 A CA -0.545 51.447 52.037 -0.074 0.000 0.755 80 A CB 0.486 19.450 19.000 -0.061 0.000 0.978 80 A HN 0.186 nan 8.150 nan 0.000 0.507 81 P HA -0.130 nan 4.420 nan 0.000 0.234 81 P C 0.675 178.027 177.300 0.086 0.000 1.162 81 P CA 1.053 64.189 63.100 0.060 0.000 0.759 81 P CB -0.271 31.429 31.700 -0.001 0.000 0.813 82 I N -7.454 113.206 120.570 0.151 0.000 3.914 82 I HA 0.308 4.478 4.170 0.000 0.000 0.333 82 I C 0.318 176.435 176.117 0.000 0.000 1.449 82 I CA -0.319 61.031 61.300 0.083 0.000 1.135 82 I CB -0.561 37.496 38.000 0.096 0.000 1.073 82 I HN -0.340 nan 8.210 nan 0.000 0.401 83 F N 1.053 120.947 119.950 -0.093 0.000 2.750 83 F HA 0.411 4.938 4.527 0.000 0.000 0.297 83 F C 1.215 176.957 175.800 -0.095 0.000 1.138 83 F CA -0.331 57.586 58.000 -0.140 0.000 1.346 83 F CB 0.049 38.919 39.000 -0.217 0.000 0.965 83 F HN -0.063 nan 8.300 nan 0.000 0.514 84 V N 0.529 120.459 119.914 0.027 0.000 0.686 84 V HA -0.478 3.642 4.120 0.000 0.000 0.092 84 V C 2.380 178.522 176.094 0.081 0.000 0.856 84 V CA 1.717 64.034 62.300 0.029 0.000 3.113 84 V CB -1.723 30.097 31.823 -0.005 0.000 0.236 84 V HN 0.396 nan 8.190 nan 0.000 0.173 85 G N 1.477 110.329 108.800 0.087 0.000 2.785 85 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 85 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 85 G C 0.851 175.902 174.900 0.252 0.000 1.093 85 G CA 1.858 47.055 45.100 0.162 0.000 0.740 85 G HN 1.855 nan 8.290 nan 0.000 0.629 86 G N -0.310 108.600 108.800 0.184 0.000 2.939 86 G HA2 0.419 4.379 3.960 0.000 0.000 0.257 86 G HA3 0.419 4.379 3.960 0.000 0.000 0.257 86 G C 0.651 175.628 174.900 0.130 0.000 1.259 86 G CA 0.162 45.365 45.100 0.171 0.000 0.928 86 G HN 0.736 nan 8.290 nan 0.000 0.615 87 G N -2.022 106.827 108.800 0.083 0.000 2.425 87 G HA2 0.473 4.433 3.960 0.000 0.000 0.302 87 G HA3 0.473 4.433 3.960 0.000 0.000 0.302 87 G C -0.086 174.824 174.900 0.016 0.000 1.159 87 G CA -0.301 44.822 45.100 0.038 0.000 0.865 87 G HN 0.785 nan 8.290 nan 0.000 0.515 88 V N 1.275 121.194 119.914 0.008 0.000 2.963 88 V HA 0.131 4.251 4.120 0.000 0.000 0.306 88 V C 1.257 177.325 176.094 -0.042 0.000 1.077 88 V CA -0.052 62.248 62.300 0.000 0.000 1.124 88 V CB 1.397 33.231 31.823 0.018 0.000 0.987 88 V HN 0.525 nan 8.190 nan 0.000 0.487 89 V N 4.615 124.483 119.914 -0.077 0.000 2.388 89 V HA 0.074 4.194 4.120 0.000 0.000 0.217 89 V C 0.784 176.743 176.094 -0.226 0.000 1.085 89 V CA 0.769 62.926 62.300 -0.239 0.000 1.092 89 V CB -0.431 31.198 31.823 -0.322 0.000 0.695 89 V HN 0.748 nan 8.190 nan 0.000 0.482 90 F N 1.914 121.877 119.950 0.021 0.000 2.752 90 F HA 0.510 5.037 4.527 0.000 0.000 0.332 90 F C 1.123 176.934 175.800 0.019 0.000 1.188 90 F CA -0.810 57.201 58.000 0.018 0.000 1.296 90 F CB -0.940 38.071 39.000 0.018 0.000 1.526 90 F HN 0.193 nan 8.300 nan 0.000 0.576 91 G N 1.637 110.534 108.800 0.162 0.000 2.683 91 G HA2 0.295 4.255 3.960 0.000 0.000 0.260 91 G HA3 0.295 4.255 3.960 0.000 0.000 0.260 91 G C -2.391 172.574 174.900 0.109 0.000 1.238 91 G CA -0.873 44.292 45.100 0.109 0.000 0.934 91 G HN 0.125 nan 8.290 nan 0.000 0.534 92 P HA 0.355 nan 4.420 nan 0.000 0.290 92 P C -0.972 176.361 177.300 0.055 0.000 1.276 92 P CA -0.454 62.688 63.100 0.070 0.000 0.808 92 P CB 1.785 33.527 31.700 0.071 0.000 0.966 93 K N 3.371 123.796 120.400 0.043 0.000 2.207 93 K HA 0.415 4.735 4.320 0.000 0.000 0.255 93 K C -2.317 174.291 176.600 0.014 0.000 0.941 93 K CA -2.477 53.825 56.287 0.026 0.000 0.825 93 K CB 1.398 33.911 32.500 0.020 0.000 1.119 93 K HN 0.383 nan 8.250 nan 0.000 0.430 94 P HA -0.006 nan 4.420 nan 0.000 0.260 94 P C -0.678 176.609 177.300 -0.021 0.000 1.185 94 P CA 0.268 63.374 63.100 0.011 0.000 0.763 94 P CB 0.253 31.958 31.700 0.009 0.000 0.776 95 R N 1.044 121.515 120.500 -0.049 0.000 2.739 95 R HA 0.592 4.932 4.340 0.000 0.000 0.271 95 R C -1.173 175.007 176.300 -0.199 0.000 1.010 95 R CA -1.063 54.953 56.100 -0.140 0.000 0.897 95 R CB 0.809 30.975 30.300 -0.222 0.000 1.236 95 R HN 0.168 nan 8.270 nan 0.000 0.466 96 D N -0.200 120.083 120.400 -0.196 0.000 2.312 96 D HA 0.176 4.816 4.640 0.000 0.000 0.248 96 D C -0.472 175.642 176.300 -0.310 0.000 1.086 96 D CA -0.280 53.640 54.000 -0.133 0.000 0.948 96 D CB 0.709 41.476 40.800 -0.055 0.000 1.162 96 D HN 0.597 nan 8.370 nan 0.000 0.446 97 Y N 0.008 120.312 120.300 0.006 0.000 2.426 97 Y HA 0.155 4.705 4.550 0.000 0.000 0.249 97 Y C 1.185 177.148 175.900 0.106 0.000 1.103 97 Y CA -0.131 57.989 58.100 0.033 0.000 1.256 97 Y CB 0.159 38.623 38.460 0.005 0.000 1.208 97 Y HN 0.369 nan 8.280 nan 0.000 0.519 98 S N 0.872 116.676 115.700 0.174 0.000 2.587 98 S HA 0.314 4.784 4.470 0.000 0.000 0.260 98 S C -0.667 174.134 174.600 0.335 0.000 1.353 98 S CA -0.072 58.210 58.200 0.138 0.000 0.995 98 S CB 0.419 63.620 63.200 0.003 0.000 0.912 98 S HN 0.326 nan 8.310 nan 0.000 0.568 99 Y N -3.044 117.336 120.300 0.134 0.000 2.713 99 Y HA 0.575 5.125 4.550 0.000 0.000 0.335 99 Y C -0.910 175.174 175.900 0.306 0.000 1.222 99 Y CA -1.135 57.066 58.100 0.168 0.000 1.061 99 Y CB 0.400 38.945 38.460 0.142 0.000 1.314 99 Y HN 0.623 nan 8.280 nan 0.000 0.453 100 T N 2.372 117.094 114.554 0.280 0.000 3.016 100 T HA 0.384 4.734 4.350 0.000 0.000 0.335 100 T C -0.478 174.174 174.700 -0.079 0.000 1.176 100 T CA -0.397 61.773 62.100 0.117 0.000 0.987 100 T CB 0.106 69.020 68.868 0.076 0.000 1.073 100 T HN 0.677 nan 8.240 nan 0.000 0.547 101 L N 4.734 125.652 121.223 -0.508 0.000 2.499 101 L HA 0.286 4.626 4.340 0.000 0.000 0.273 101 L C -2.279 174.291 176.870 -0.501 0.000 1.195 101 L CA -1.944 52.487 54.840 -0.682 0.000 0.882 101 L CB -0.096 41.043 42.059 -1.534 0.000 1.133 101 L HN 0.286 nan 8.230 nan 0.000 0.483 102 P HA -0.072 nan 4.420 nan 0.000 0.255 102 P C 0.088 177.246 177.300 -0.236 0.000 1.161 102 P CA 0.475 63.460 63.100 -0.191 0.000 0.768 102 P CB 0.320 31.949 31.700 -0.118 0.000 0.746 103 K N 3.626 123.912 120.400 -0.191 0.000 2.015 103 K HA -0.247 4.073 4.320 0.000 0.000 0.216 103 K C 1.737 178.256 176.600 -0.135 0.000 1.052 103 K CA 1.746 57.931 56.287 -0.170 0.000 0.937 103 K CB -0.225 32.211 32.500 -0.106 0.000 0.719 103 K HN 0.351 nan 8.250 nan 0.000 0.446 104 K N 0.679 121.022 120.400 -0.096 0.000 2.444 104 K HA -0.169 4.151 4.320 0.000 0.000 0.200 104 K C 1.528 178.084 176.600 -0.073 0.000 1.045 104 K CA 0.911 57.156 56.287 -0.070 0.000 0.934 104 K CB 0.155 32.625 32.500 -0.051 0.000 0.756 104 K HN 0.012 nan 8.250 nan 0.000 0.477 105 V N -0.235 119.614 119.914 -0.109 0.000 3.048 105 V HA -0.028 4.092 4.120 0.000 0.000 0.241 105 V C 1.905 177.914 176.094 -0.140 0.000 1.129 105 V CA 0.421 62.658 62.300 -0.106 0.000 1.128 105 V CB -0.066 31.686 31.823 -0.119 0.000 0.849 105 V HN 0.207 nan 8.190 nan 0.000 0.475 106 R N 0.909 121.273 120.500 -0.226 0.000 2.117 106 R HA -0.205 4.135 4.340 0.000 0.000 0.243 106 R C 2.105 178.340 176.300 -0.108 0.000 1.143 106 R CA 1.510 57.453 56.100 -0.262 0.000 0.968 106 R CB -0.366 29.718 30.300 -0.361 0.000 0.863 106 R HN 0.511 nan 8.270 nan 0.000 0.444 107 K N 0.319 120.673 120.400 -0.076 0.000 2.029 107 K HA 0.021 4.341 4.320 0.000 0.000 0.205 107 K C 1.943 178.545 176.600 0.004 0.000 1.042 107 K CA 0.326 56.600 56.287 -0.021 0.000 0.949 107 K CB -0.034 32.447 32.500 -0.033 0.000 0.740 107 K HN -0.155 nan 8.250 nan 0.000 0.442 108 K N 0.767 121.160 120.400 -0.012 0.000 2.366 108 K HA -0.138 4.182 4.320 0.000 0.000 0.202 108 K C 1.951 178.567 176.600 0.027 0.000 1.045 108 K CA 1.363 57.656 56.287 0.010 0.000 0.934 108 K CB -0.600 31.900 32.500 0.001 0.000 0.746 108 K HN 0.399 nan 8.250 nan 0.000 0.470 109 G N 0.571 109.379 108.800 0.012 0.000 2.396 109 G HA2 -0.159 3.801 3.960 0.000 0.000 0.214 109 G HA3 -0.159 3.801 3.960 0.000 0.000 0.214 109 G C 1.537 176.468 174.900 0.052 0.000 1.166 109 G CA -0.068 45.048 45.100 0.026 0.000 0.793 109 G HN 0.219 nan 8.290 nan 0.000 0.533 110 L N 0.619 121.880 121.223 0.063 0.000 2.191 110 L HA -0.008 4.332 4.340 0.000 0.000 0.212 110 L C 3.181 180.122 176.870 0.117 0.000 1.103 110 L CA 0.972 55.862 54.840 0.084 0.000 0.769 110 L CB -0.247 41.887 42.059 0.125 0.000 0.908 110 L HN 0.331 nan 8.230 nan 0.000 0.438 111 A N -0.192 122.710 122.820 0.136 0.000 1.824 111 A HA -0.301 4.019 4.320 0.000 0.000 0.215 111 A C 2.055 179.708 177.584 0.115 0.000 1.209 111 A CA 1.939 54.072 52.037 0.159 0.000 0.614 111 A CB -0.669 18.393 19.000 0.103 0.000 0.852 111 A HN 0.331 nan 8.150 nan 0.000 0.447 112 M N 0.046 119.697 119.600 0.084 0.000 2.255 112 M HA -0.188 4.292 4.480 0.000 0.000 0.259 112 M C 2.120 178.457 176.300 0.063 0.000 1.071 112 M CA 1.490 56.834 55.300 0.074 0.000 1.074 112 M CB -0.854 31.788 32.600 0.069 0.000 1.384 112 M HN 0.525 nan 8.290 nan 0.000 0.415 113 A N -0.648 122.202 122.820 0.051 0.000 1.823 113 A HA -0.138 4.182 4.320 0.000 0.000 0.214 113 A C 2.162 179.749 177.584 0.004 0.000 1.227 113 A CA 1.980 54.031 52.037 0.023 0.000 0.616 113 A CB -1.333 17.668 19.000 0.002 0.000 0.874 113 A HN 0.211 nan 8.150 nan 0.000 0.455 114 V N 0.250 120.131 119.914 -0.054 0.000 2.277 114 V HA -0.375 3.745 4.120 0.000 0.000 0.255 114 V C 2.926 179.049 176.094 0.048 0.000 1.074 114 V CA 2.545 64.800 62.300 -0.075 0.000 1.058 114 V CB -1.727 29.949 31.823 -0.245 0.000 0.656 114 V HN 0.764 nan 8.190 nan 0.000 0.449 115 A N 0.097 122.971 122.820 0.090 0.000 1.953 115 A HA -0.414 3.906 4.320 0.000 0.000 0.212 115 A C 1.940 179.571 177.584 0.078 0.000 1.250 115 A CA 2.709 54.809 52.037 0.106 0.000 0.726 115 A CB -1.356 17.704 19.000 0.101 0.000 0.837 115 A HN 0.638 nan 8.150 nan 0.000 0.481 116 D N -1.583 118.855 120.400 0.064 0.000 2.723 116 D HA -0.322 4.318 4.640 0.000 0.000 0.208 116 D C 1.995 178.324 176.300 0.048 0.000 1.050 116 D CA 2.752 56.783 54.000 0.052 0.000 0.893 116 D CB -0.179 40.649 40.800 0.047 0.000 1.062 116 D HN 0.329 nan 8.370 nan 0.000 0.478 117 R N -0.084 120.441 120.500 0.042 0.000 2.165 117 R HA -0.181 4.159 4.340 0.000 0.000 0.254 117 R C 2.082 178.411 176.300 0.048 0.000 1.153 117 R CA 2.028 58.152 56.100 0.039 0.000 0.971 117 R CB -1.009 29.310 30.300 0.031 0.000 0.878 117 R HN 0.366 nan 8.270 nan 0.000 0.449 118 A N -0.386 122.473 122.820 0.064 0.000 1.897 118 A HA -0.100 4.220 4.320 0.000 0.000 0.215 118 A C 2.165 179.784 177.584 0.057 0.000 1.181 118 A CA 1.378 53.458 52.037 0.072 0.000 0.620 118 A CB -0.502 18.564 19.000 0.110 0.000 0.821 118 A HN 0.376 nan 8.150 nan 0.000 0.443 119 R N 0.274 120.808 120.500 0.057 0.000 2.152 119 R HA -0.121 4.219 4.340 0.000 0.000 0.232 119 R C 1.057 177.378 176.300 0.034 0.000 1.117 119 R CA 1.641 57.769 56.100 0.046 0.000 0.981 119 R CB -0.163 30.165 30.300 0.047 0.000 0.870 119 R HN 0.635 nan 8.270 nan 0.000 0.451 120 E N -0.979 119.241 120.200 0.033 0.000 2.465 120 E HA 0.099 4.449 4.350 0.000 0.000 0.191 120 E C 0.594 177.206 176.600 0.020 0.000 1.053 120 E CA 0.343 56.757 56.400 0.024 0.000 0.869 120 E CB 0.684 30.398 29.700 0.023 0.000 0.977 120 E HN 0.588 nan 8.360 nan 0.000 0.483 121 G N 2.456 111.271 108.800 0.025 0.000 2.166 121 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 121 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 121 G C 0.925 175.836 174.900 0.020 0.000 0.986 121 G CA 0.436 45.548 45.100 0.020 0.000 0.683 121 G HN 0.101 nan 8.290 nan 0.000 0.527 122 K N -0.801 119.616 120.400 0.027 0.000 2.404 122 K HA 0.283 4.603 4.320 0.000 0.000 0.194 122 K C 0.954 177.582 176.600 0.046 0.000 1.023 122 K CA -0.201 56.105 56.287 0.031 0.000 1.094 122 K CB 0.253 32.772 32.500 0.031 0.000 0.841 122 K HN 0.535 nan 8.250 nan 0.000 0.523 123 L N 1.304 122.557 121.223 0.050 0.000 2.326 123 L HA 0.425 4.765 4.340 0.000 0.000 0.278 123 L C -0.933 175.971 176.870 0.056 0.000 1.092 123 L CA -0.697 54.184 54.840 0.068 0.000 0.810 123 L CB 0.716 42.827 42.059 0.087 0.000 1.153 123 L HN -0.060 nan 8.230 nan 0.000 0.439 124 L N 5.938 127.206 121.223 0.075 0.000 2.482 124 L HA 0.474 4.814 4.340 0.000 0.000 0.269 124 L C -1.531 175.388 176.870 0.081 0.000 0.967 124 L CA -0.278 54.597 54.840 0.059 0.000 0.851 124 L CB 1.612 43.707 42.059 0.059 0.000 1.242 124 L HN 0.554 nan 8.230 nan 0.000 0.404 125 L N 6.212 127.452 121.223 0.029 0.000 2.315 125 L HA 0.470 4.810 4.340 0.000 0.000 0.283 125 L C 0.454 177.363 176.870 0.065 0.000 1.089 125 L CA -0.635 54.232 54.840 0.044 0.000 0.833 125 L CB 1.027 43.039 42.059 -0.077 0.000 1.170 125 L HN 0.573 nan 8.230 nan 0.000 0.442 126 V N 0.633 120.604 119.914 0.095 0.000 3.463 126 V HA 0.622 4.742 4.120 0.000 0.000 0.302 126 V C 0.137 176.201 176.094 -0.049 0.000 1.097 126 V CA -0.122 62.178 62.300 -0.001 0.000 1.003 126 V CB 2.029 33.836 31.823 -0.026 0.000 1.229 126 V HN 0.796 nan 8.190 nan 0.000 0.444 127 E N -0.111 119.945 120.200 -0.241 0.000 2.476 127 E HA 0.271 4.621 4.350 0.000 0.000 0.267 127 E C 0.642 177.056 176.600 -0.309 0.000 1.111 127 E CA 0.454 56.760 56.400 -0.156 0.000 1.903 127 E CB -0.506 29.174 29.700 -0.033 0.000 3.037 127 E HN 1.281 nan 8.360 nan 0.000 1.041 128 A N 1.745 124.370 122.820 -0.325 0.000 2.476 128 A HA 0.462 4.782 4.320 0.000 0.000 0.275 128 A C -0.937 176.325 177.584 -0.536 0.000 1.133 128 A CA 0.282 52.166 52.037 -0.256 0.000 0.797 128 A CB -0.812 18.134 19.000 -0.090 0.000 1.081 128 A HN 0.146 nan 8.150 nan 0.000 0.510 129 F N 2.175 121.974 119.950 -0.252 0.000 2.513 129 F HA 0.470 4.997 4.527 0.000 0.000 0.358 129 F C 0.931 176.566 175.800 -0.276 0.000 1.118 129 F CA -0.551 57.158 58.000 -0.485 0.000 1.037 129 F CB 1.641 40.379 39.000 -0.437 0.000 1.276 129 F HN 0.649 nan 8.300 nan 0.000 0.446 130 A N 2.336 125.128 122.820 -0.046 0.000 2.251 130 A HA 0.369 4.689 4.320 0.000 0.000 0.209 130 A C 1.327 178.920 177.584 0.016 0.000 1.187 130 A CA 0.393 52.440 52.037 0.017 0.000 0.823 130 A CB -0.664 18.373 19.000 0.063 0.000 0.846 130 A HN 0.697 nan 8.150 nan 0.000 0.486 131 G N -0.351 108.438 108.800 -0.019 0.000 2.364 131 G HA2 0.455 4.415 3.960 0.000 0.000 0.267 131 G HA3 0.455 4.415 3.960 0.000 0.000 0.267 131 G C -0.456 174.433 174.900 -0.017 0.000 1.233 131 G CA 0.075 45.175 45.100 -0.000 0.000 0.885 131 G HN 0.348 nan 8.290 nan 0.000 0.490 132 V N 3.060 122.977 119.914 0.004 0.000 3.155 132 V HA 0.440 4.560 4.120 0.000 0.000 0.313 132 V C 0.641 176.731 176.094 -0.006 0.000 1.162 132 V CA -1.014 61.281 62.300 -0.007 0.000 1.048 132 V CB 1.784 33.608 31.823 0.002 0.000 1.092 132 V HN 0.875 nan 8.190 nan 0.000 0.447 133 N N 2.410 121.103 118.700 -0.013 0.000 2.675 133 N HA -0.203 4.537 4.740 0.000 0.000 0.252 133 N C 0.700 176.202 175.510 -0.014 0.000 1.008 133 N CA 1.373 54.415 53.050 -0.013 0.000 0.779 133 N CB -1.043 37.441 38.487 -0.005 0.000 0.954 133 N HN 1.568 nan 8.380 nan 0.000 0.541 134 G N 0.022 108.808 108.800 -0.023 0.000 2.269 134 G HA2 -0.264 3.696 3.960 0.000 0.000 0.237 134 G HA3 -0.264 3.696 3.960 0.000 0.000 0.237 134 G C -0.218 174.680 174.900 -0.005 0.000 0.761 134 G CA 0.566 45.650 45.100 -0.026 0.000 1.141 134 G HN 0.465 nan 8.290 nan 0.000 0.319 135 K N 1.676 122.090 120.400 0.024 0.000 2.535 135 K HA 0.614 4.934 4.320 0.000 0.000 0.253 135 K C 1.529 178.180 176.600 0.084 0.000 0.953 135 K CA -0.053 56.260 56.287 0.044 0.000 0.863 135 K CB 0.669 33.199 32.500 0.050 0.000 1.111 135 K HN 0.158 nan 8.250 nan 0.000 0.431 136 T N 2.583 117.172 114.554 0.059 0.000 2.624 136 T HA -0.224 4.126 4.350 0.000 0.000 0.268 136 T C 1.192 175.992 174.700 0.166 0.000 1.041 136 T CA 1.643 63.793 62.100 0.083 0.000 1.159 136 T CB -0.071 68.819 68.868 0.036 0.000 0.863 136 T HN 0.528 nan 8.240 nan 0.000 0.434 137 K N 0.951 121.426 120.400 0.126 0.000 1.988 137 K HA -0.222 4.098 4.320 0.000 0.000 0.221 137 K C 2.389 179.091 176.600 0.171 0.000 1.053 137 K CA 2.034 58.402 56.287 0.134 0.000 0.959 137 K CB -0.375 32.180 32.500 0.092 0.000 0.728 137 K HN 0.499 nan 8.250 nan 0.000 0.447 138 E N -0.096 120.192 120.200 0.147 0.000 2.136 138 E HA -0.264 4.086 4.350 0.000 0.000 0.202 138 E C 1.927 178.655 176.600 0.213 0.000 1.019 138 E CA 1.778 58.268 56.400 0.150 0.000 0.819 138 E CB -0.316 29.452 29.700 0.113 0.000 0.739 138 E HN 0.297 nan 8.360 nan 0.000 0.458 139 F N 0.952 120.989 119.950 0.145 0.000 2.084 139 F HA -0.178 4.349 4.527 0.000 0.000 0.296 139 F C 2.201 178.196 175.800 0.326 0.000 1.111 139 F CA 0.876 59.013 58.000 0.228 0.000 1.224 139 F CB -0.189 38.880 39.000 0.115 0.000 0.991 139 F HN -0.029 nan 8.300 nan 0.000 0.471 140 L N 1.047 122.587 121.223 0.529 0.000 1.990 140 L HA -0.183 4.157 4.340 0.000 0.000 0.213 140 L C 2.571 179.587 176.870 0.242 0.000 1.072 140 L CA 2.157 57.268 54.840 0.452 0.000 0.755 140 L CB -1.541 40.727 42.059 0.348 0.000 0.889 140 L HN 0.242 nan 8.230 nan 0.000 0.432 141 A N -1.169 121.762 122.820 0.185 0.000 1.869 141 A HA -0.337 3.983 4.320 0.000 0.000 0.218 141 A C 2.127 179.758 177.584 0.080 0.000 1.203 141 A CA 2.241 54.346 52.037 0.115 0.000 0.638 141 A CB -1.685 17.384 19.000 0.115 0.000 0.831 141 A HN 0.737 nan 8.150 nan 0.000 0.450 142 W N 0.447 121.694 121.300 -0.088 0.000 2.292 142 W HA -0.245 4.415 4.660 0.000 0.000 0.330 142 W C 2.572 178.998 176.519 -0.155 0.000 1.264 142 W CA 2.846 60.097 57.345 -0.156 0.000 1.235 142 W CB -0.861 28.440 29.460 -0.266 0.000 1.164 142 W HN 0.428 nan 8.180 nan 0.000 0.461 143 A N 0.637 123.216 122.820 -0.401 0.000 1.915 143 A HA -0.383 3.937 4.320 0.000 0.000 0.220 143 A C 2.109 179.475 177.584 -0.363 0.000 1.198 143 A CA 2.761 54.500 52.037 -0.497 0.000 0.647 143 A CB -1.359 17.740 19.000 0.165 0.000 0.825 143 A HN 0.516 nan 8.150 nan 0.000 0.456 144 K N -0.308 119.989 120.400 -0.170 0.000 2.001 144 K HA -0.251 4.069 4.320 0.000 0.000 0.223 144 K C 1.751 178.223 176.600 -0.212 0.000 1.055 144 K CA 2.167 58.370 56.287 -0.141 0.000 0.965 144 K CB -0.318 32.144 32.500 -0.064 0.000 0.730 144 K HN 0.642 nan 8.250 nan 0.000 0.449 145 E N -0.668 119.391 120.200 -0.236 0.000 2.482 145 E HA -0.069 4.281 4.350 0.000 0.000 0.196 145 E C 1.368 177.753 176.600 -0.360 0.000 1.047 145 E CA 0.395 56.655 56.400 -0.233 0.000 0.869 145 E CB 0.186 29.787 29.700 -0.164 0.000 0.836 145 E HN 0.438 nan 8.360 nan 0.000 0.520 146 A N 0.637 123.103 122.820 -0.590 0.000 2.218 146 A HA 0.252 4.572 4.320 0.000 0.000 0.209 146 A C 1.535 178.841 177.584 -0.464 0.000 1.168 146 A CA 0.674 52.235 52.037 -0.794 0.000 0.804 146 A CB -0.067 17.891 19.000 -1.738 0.000 0.834 146 A HN 0.265 nan 8.150 nan 0.000 0.482 147 G N -0.761 107.841 108.800 -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 -0.281 174.509 174.900 -0.182 0.000 1.108 147 G CA 0.146 45.117 45.100 -0.215 0.000 0.881 147 G HN 0.711 nan 8.290 nan 0.000 0.494 148 L N 0.860 121.967 121.223 -0.192 0.000 2.490 148 L HA 0.263 4.603 4.340 0.000 0.000 0.261 148 L C 0.703 177.403 176.870 -0.284 0.000 1.232 148 L CA -0.466 54.278 54.840 -0.161 0.000 0.892 148 L CB 0.997 43.071 42.059 0.024 0.000 1.085 148 L HN 0.305 nan 8.230 nan 0.000 0.491 149 D N 0.405 120.610 120.400 -0.326 0.000 2.363 149 D HA -0.024 4.616 4.640 0.000 0.000 0.220 149 D C 1.146 177.052 176.300 -0.658 0.000 0.994 149 D CA 0.880 54.665 54.000 -0.360 0.000 0.890 149 D CB 0.703 41.362 40.800 -0.236 0.000 0.906 149 D HN 0.656 nan 8.370 nan 0.000 0.530 150 G N 0.002 108.159 108.800 -1.073 0.000 2.167 150 G HA2 -0.250 3.710 3.960 0.000 0.000 0.194 150 G HA3 -0.250 3.710 3.960 0.000 0.000 0.194 150 G C 0.813 175.284 174.900 -0.715 0.000 1.027 150 G CA 0.267 44.374 45.100 -1.655 0.000 0.717 150 G HN 0.315 nan 8.290 nan 0.000 0.501 151 S N -0.409 115.038 115.700 -0.423 0.000 2.412 151 S HA 0.187 4.657 4.470 0.000 0.000 0.223 151 S C 0.892 175.423 174.600 -0.115 0.000 1.048 151 S CA 0.918 58.990 58.200 -0.212 0.000 0.954 151 S CB 0.268 63.373 63.200 -0.158 0.000 0.840 151 S HN 0.693 nan 8.310 nan 0.000 0.503 152 E N 1.997 122.145 120.200 -0.086 0.000 2.202 152 E HA 0.424 4.774 4.350 0.000 0.000 0.272 152 E C -0.561 176.103 176.600 0.107 0.000 0.951 152 E CA -0.523 55.881 56.400 0.007 0.000 0.813 152 E CB 1.344 31.049 29.700 0.008 0.000 1.151 152 E HN 0.275 nan 8.360 nan 0.000 0.398 153 S N 0.631 116.409 115.700 0.130 0.000 2.560 153 S HA 0.188 4.658 4.470 0.000 0.000 0.284 153 S C 0.075 174.798 174.600 0.206 0.000 1.327 153 S CA -0.822 57.495 58.200 0.196 0.000 1.055 153 S CB 0.516 63.781 63.200 0.109 0.000 0.868 153 S HN 0.269 nan 8.310 nan 0.000 0.506 154 V N 3.676 123.747 119.914 0.262 0.000 2.409 154 V HA 0.340 4.460 4.120 0.000 0.000 0.290 154 V C -0.445 175.726 176.094 0.128 0.000 1.017 154 V CA -0.820 61.618 62.300 0.231 0.000 0.841 154 V CB 1.154 33.213 31.823 0.394 0.000 1.003 154 V HN 0.873 nan 8.190 nan 0.000 0.426 155 L N 6.578 127.860 121.223 0.099 0.000 2.312 155 L HA 0.501 4.841 4.340 0.000 0.000 0.287 155 L C -0.539 176.387 176.870 0.093 0.000 1.091 155 L CA -0.013 54.863 54.840 0.059 0.000 0.846 155 L CB 0.718 42.796 42.059 0.032 0.000 1.219 155 L HN 0.624 nan 8.230 nan 0.000 0.439 156 L N 7.229 128.501 121.223 0.080 0.000 2.265 156 L HA 0.589 4.929 4.340 0.000 0.000 0.288 156 L C -0.664 176.249 176.870 0.072 0.000 1.058 156 L CA -0.211 54.703 54.840 0.124 0.000 0.809 156 L CB 1.320 43.447 42.059 0.113 0.000 1.179 156 L HN 0.450 nan 8.230 nan 0.000 0.429 157 V N 2.061 122.038 119.914 0.106 0.000 2.525 157 V HA 0.864 4.984 4.120 0.000 0.000 0.299 157 V C -0.317 175.834 176.094 0.095 0.000 1.034 157 V CA -0.270 62.074 62.300 0.073 0.000 0.863 157 V CB 1.117 32.982 31.823 0.070 0.000 0.999 157 V HN 0.866 nan 8.190 nan 0.000 0.423 158 T N 2.632 117.210 114.554 0.041 0.000 2.885 158 T HA 0.607 4.957 4.350 0.000 0.000 0.322 158 T C 0.693 175.394 174.700 0.001 0.000 1.387 158 T CA 0.292 62.415 62.100 0.039 0.000 1.041 158 T CB 1.872 70.724 68.868 -0.026 0.000 1.287 158 T HN 1.262 nan 8.240 nan 0.000 0.491 159 G N 2.129 110.943 108.800 0.023 0.000 3.374 159 G HA2 0.170 4.130 3.960 0.000 0.000 0.252 159 G HA3 0.170 4.130 3.960 0.000 0.000 0.252 159 G C 0.206 175.092 174.900 -0.023 0.000 1.326 159 G CA -0.265 44.840 45.100 0.008 0.000 1.133 159 G HN 0.723 nan 8.290 nan 0.000 0.528 160 N N 0.044 118.703 118.700 -0.068 0.000 2.746 160 N HA 0.144 4.884 4.740 0.000 0.000 0.250 160 N C 1.005 176.438 175.510 -0.129 0.000 1.146 160 N CA -0.345 52.643 53.050 -0.104 0.000 0.828 160 N CB 0.629 39.021 38.487 -0.159 0.000 1.158 160 N HN 0.171 nan 8.380 nan 0.000 0.519 161 E N 1.218 121.365 120.200 -0.089 0.000 2.233 161 E HA -0.227 4.123 4.350 0.000 0.000 0.199 161 E C 1.299 177.838 176.600 -0.103 0.000 1.004 161 E CA 0.959 57.306 56.400 -0.088 0.000 0.819 161 E CB 0.156 29.819 29.700 -0.061 0.000 0.738 161 E HN 0.564 nan 8.360 nan 0.000 0.478 162 L N 0.142 121.303 121.223 -0.104 0.000 2.056 162 L HA -0.149 4.191 4.340 0.000 0.000 0.207 162 L C 2.319 179.108 176.870 -0.134 0.000 1.078 162 L CA 1.182 55.962 54.840 -0.100 0.000 0.749 162 L CB -0.527 41.483 42.059 -0.083 0.000 0.901 162 L HN 0.000 nan 8.230 nan 0.000 0.433 163 V N -0.993 118.794 119.914 -0.211 0.000 2.358 163 V HA -0.290 3.830 4.120 0.000 0.000 0.246 163 V C 2.742 178.702 176.094 -0.223 0.000 1.047 163 V CA 1.454 63.589 62.300 -0.276 0.000 1.035 163 V CB -0.377 31.075 31.823 -0.617 0.000 0.658 163 V HN 0.398 nan 8.190 nan 0.000 0.452 164 R N 0.728 121.104 120.500 -0.206 0.000 2.143 164 R HA -0.214 4.126 4.340 0.000 0.000 0.239 164 R C 2.471 178.654 176.300 -0.194 0.000 1.126 164 R CA 2.115 58.105 56.100 -0.183 0.000 0.927 164 R CB -0.592 29.629 30.300 -0.132 0.000 0.860 164 R HN 0.460 nan 8.270 nan 0.000 0.433 165 R N 0.142 120.553 120.500 -0.148 0.000 2.112 165 R HA -0.195 4.145 4.340 0.000 0.000 0.242 165 R C 2.221 178.422 176.300 -0.166 0.000 1.137 165 R CA 1.618 57.639 56.100 -0.132 0.000 0.944 165 R CB -1.438 28.809 30.300 -0.089 0.000 0.857 165 R HN 0.411 nan 8.270 nan 0.000 0.435 166 A N 1.679 124.413 122.820 -0.143 0.000 1.906 166 A HA -0.252 4.068 4.320 0.000 0.000 0.222 166 A C 2.374 179.743 177.584 -0.358 0.000 1.282 166 A CA 2.977 54.947 52.037 -0.111 0.000 0.675 166 A CB -0.809 18.247 19.000 0.095 0.000 0.838 166 A HN 0.542 nan 8.150 nan 0.000 0.469 167 A N -1.968 120.419 122.820 -0.722 0.000 2.348 167 A HA 0.259 4.579 4.320 0.000 0.000 0.224 167 A C 1.817 179.085 177.584 -0.527 0.000 1.227 167 A CA 0.828 52.303 52.037 -0.937 0.000 0.885 167 A CB -0.347 17.703 19.000 -1.584 0.000 0.933 167 A HN 0.546 nan 8.150 nan 0.000 0.506 168 R N 0.270 120.555 120.500 -0.359 0.000 2.350 168 R HA -0.173 4.167 4.340 0.000 0.000 0.246 168 R C 1.089 177.263 176.300 -0.211 0.000 1.182 168 R CA 1.652 57.608 56.100 -0.241 0.000 1.030 168 R CB -0.095 30.101 30.300 -0.172 0.000 0.861 168 R HN 0.504 nan 8.270 nan 0.000 0.483 169 N N -0.429 118.129 118.700 -0.236 0.000 2.159 169 N HA 0.027 4.767 4.740 0.000 0.000 0.217 169 N C -0.992 174.395 175.510 -0.205 0.000 1.223 169 N CA -0.161 52.783 53.050 -0.177 0.000 0.896 169 N CB 0.458 38.873 38.487 -0.120 0.000 1.064 169 N HN 0.008 nan 8.380 nan 0.000 0.518 170 L N 3.511 124.529 121.223 -0.341 0.000 2.361 170 L HA 0.285 4.625 4.340 0.000 0.000 0.278 170 L C -0.979 175.664 176.870 -0.378 0.000 1.113 170 L CA -1.326 53.255 54.840 -0.431 0.000 0.849 170 L CB 0.987 42.543 42.059 -0.837 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 0.835 178.158 177.300 0.038 0.000 1.148 171 P CA 1.684 64.772 63.100 -0.019 0.000 0.834 171 P CB -0.143 31.611 31.700 0.089 0.000 0.783 172 W N -0.425 120.878 121.300 0.004 0.000 3.400 172 W HA 0.483 5.143 4.660 0.000 0.000 0.347 172 W C -0.821 175.707 176.519 0.014 0.000 1.218 172 W CA -0.384 56.968 57.345 0.012 0.000 1.837 172 W CB -0.587 28.888 29.460 0.027 0.000 1.067 172 W HN -0.317 nan 8.180 nan 0.000 0.701 173 V N 1.592 121.343 119.914 -0.271 0.000 2.789 173 V HA 0.389 4.509 4.120 0.000 0.000 0.311 173 V C -0.429 175.556 176.094 -0.181 0.000 1.073 173 V CA -0.926 61.211 62.300 -0.273 0.000 0.921 173 V CB 2.238 33.712 31.823 -0.582 0.000 1.009 173 V HN -0.221 nan 8.190 nan 0.000 0.426 174 V N 2.466 122.318 119.914 -0.103 0.000 2.304 174 V HA 0.334 4.454 4.120 0.000 0.000 0.278 174 V C 0.326 176.372 176.094 -0.079 0.000 1.018 174 V CA -0.286 61.967 62.300 -0.079 0.000 0.814 174 V CB 1.399 33.200 31.823 -0.037 0.000 1.021 174 V HN 0.955 nan 8.190 nan 0.000 0.440 175 T N 5.778 120.263 114.554 -0.115 0.000 2.832 175 T HA 0.630 4.980 4.350 0.000 0.000 0.296 175 T C -0.801 173.860 174.700 -0.064 0.000 0.968 175 T CA 0.036 62.072 62.100 -0.107 0.000 1.107 175 T CB 0.421 69.190 68.868 -0.166 0.000 0.916 175 T HN 0.462 nan 8.240 nan 0.000 0.517 176 L N 5.107 126.307 121.223 -0.037 0.000 2.505 176 L HA 0.743 5.083 4.340 0.000 0.000 0.266 176 L C -0.020 176.846 176.870 -0.008 0.000 0.954 176 L CA -0.416 54.413 54.840 -0.019 0.000 0.852 176 L CB 1.489 43.546 42.059 -0.003 0.000 1.282 176 L HN 0.796 nan 8.230 nan 0.000 0.403 177 A N 6.802 129.615 122.820 -0.011 0.000 2.547 177 A HA 0.334 4.654 4.320 0.000 0.000 0.233 177 A C -1.656 175.940 177.584 0.020 0.000 1.067 177 A CA -0.068 51.968 52.037 -0.001 0.000 0.763 177 A CB -0.477 18.520 19.000 -0.004 0.000 1.007 177 A HN 0.742 nan 8.150 nan 0.000 0.506 178 P HA -0.174 nan 4.420 nan 0.000 0.215 178 P C 0.517 177.849 177.300 0.054 0.000 1.153 178 P CA 1.624 64.758 63.100 0.056 0.000 0.853 178 P CB 0.044 31.787 31.700 0.072 0.000 0.788 179 E N -0.230 119.994 120.200 0.041 0.000 2.478 179 E HA 0.022 4.372 4.350 0.000 0.000 0.198 179 E C 2.054 178.676 176.600 0.037 0.000 1.046 179 E CA 1.020 57.443 56.400 0.038 0.000 0.870 179 E CB -1.122 28.594 29.700 0.026 0.000 0.818 179 E HN 0.350 nan 8.360 nan 0.000 0.527 180 G N 0.205 109.024 108.800 0.032 0.000 3.088 180 G HA2 0.063 4.023 3.960 0.000 0.000 0.217 180 G HA3 0.063 4.023 3.960 0.000 0.000 0.217 180 G C 0.261 175.183 174.900 0.037 0.000 1.159 180 G CA -0.491 44.626 45.100 0.030 0.000 0.760 180 G HN 0.111 nan 8.290 nan 0.000 0.550 181 L N 2.257 123.502 121.223 0.038 0.000 2.543 181 L HA 0.231 4.571 4.340 0.000 0.000 0.285 181 L C -0.181 176.716 176.870 0.046 0.000 1.236 181 L CA 0.209 55.064 54.840 0.025 0.000 0.871 181 L CB 0.237 42.300 42.059 0.006 0.000 1.121 181 L HN 0.524 nan 8.230 nan 0.000 0.501 182 N N 0.973 119.701 118.700 0.047 0.000 2.521 182 N HA 0.247 4.987 4.740 0.000 0.000 0.269 182 N C 0.361 175.926 175.510 0.091 0.000 1.079 182 N CA -0.379 52.723 53.050 0.087 0.000 0.980 182 N CB 0.843 39.397 38.487 0.112 0.000 1.667 182 N HN 0.312 nan 8.380 nan 0.000 0.498 183 V N -0.380 119.594 119.914 0.101 0.000 2.363 183 V HA -0.342 3.778 4.120 0.000 0.000 0.254 183 V C 1.734 177.900 176.094 0.121 0.000 1.074 183 V CA 1.756 64.113 62.300 0.095 0.000 1.069 183 V CB -1.166 30.721 31.823 0.107 0.000 0.659 183 V HN 0.746 nan 8.190 nan 0.000 0.455 184 Y N 2.428 122.748 120.300 0.034 0.000 2.073 184 Y HA -0.155 4.395 4.550 0.000 0.000 0.257 184 Y C 2.499 178.411 175.900 0.020 0.000 1.093 184 Y CA 2.206 60.320 58.100 0.024 0.000 1.076 184 Y CB -1.028 37.435 38.460 0.005 0.000 0.984 184 Y HN 0.294 nan 8.280 nan 0.000 0.478 185 D N 0.337 120.718 120.400 -0.032 0.000 2.200 185 D HA -0.255 4.385 4.640 0.000 0.000 0.192 185 D C 2.330 178.566 176.300 -0.107 0.000 1.008 185 D CA 1.875 55.803 54.000 -0.120 0.000 0.872 185 D CB -0.349 40.454 40.800 0.005 0.000 0.923 185 D HN 0.329 nan 8.370 nan 0.000 0.447 186 I N 0.801 121.341 120.570 -0.050 0.000 2.069 186 I HA -0.231 3.939 4.170 0.000 0.000 0.237 186 I C 2.686 178.768 176.117 -0.059 0.000 1.053 186 I CA 0.842 62.116 61.300 -0.043 0.000 1.311 186 I CB -1.271 36.709 38.000 -0.032 0.000 1.030 186 I HN -0.053 nan 8.210 nan 0.000 0.398 187 V N 0.947 120.821 119.914 -0.066 0.000 2.392 187 V HA -0.268 3.852 4.120 0.000 0.000 0.249 187 V C 2.736 178.751 176.094 -0.131 0.000 1.059 187 V CA 1.908 64.168 62.300 -0.066 0.000 1.051 187 V CB -0.938 30.867 31.823 -0.031 0.000 0.658 187 V HN 0.420 nan 8.190 nan 0.000 0.455 188 R N 0.846 121.182 120.500 -0.274 0.000 2.103 188 R HA -0.148 4.192 4.340 0.000 0.000 0.242 188 R C 1.259 177.471 176.300 -0.147 0.000 1.142 188 R CA 1.778 57.681 56.100 -0.328 0.000 0.960 188 R CB -0.322 29.643 30.300 -0.558 0.000 0.858 188 R HN 0.693 nan 8.270 nan 0.000 0.439 189 T N -2.334 112.163 114.554 -0.093 0.000 2.918 189 T HA 0.184 4.534 4.350 0.000 0.000 0.283 189 T C 0.620 175.320 174.700 0.000 0.000 1.001 189 T CA -0.787 61.300 62.100 -0.022 0.000 1.041 189 T CB 1.802 70.674 68.868 0.007 0.000 1.028 189 T HN 0.214 nan 8.240 nan 0.000 0.511 190 E N 0.127 120.344 120.200 0.029 0.000 2.230 190 E HA 0.079 4.429 4.350 0.000 0.000 0.192 190 E C 0.772 177.397 176.600 0.042 0.000 0.987 190 E CA 0.444 56.863 56.400 0.031 0.000 0.841 190 E CB 0.311 30.031 29.700 0.034 0.000 0.783 190 E HN 0.389 nan 8.360 nan 0.000 0.481 191 R N 1.010 121.549 120.500 0.066 0.000 2.538 191 R HA 0.353 4.693 4.340 0.000 0.000 0.292 191 R C -1.446 174.910 176.300 0.093 0.000 1.008 191 R CA -0.457 55.689 56.100 0.077 0.000 0.896 191 R CB 1.645 31.999 30.300 0.091 0.000 1.187 191 R HN 0.040 nan 8.270 nan 0.000 0.440 192 L N 4.621 125.891 121.223 0.078 0.000 2.292 192 L HA 0.530 4.870 4.340 0.000 0.000 0.284 192 L C -1.183 175.761 176.870 0.123 0.000 1.065 192 L CA -0.626 54.265 54.840 0.085 0.000 0.806 192 L CB 1.381 43.469 42.059 0.049 0.000 1.175 192 L HN 0.326 nan 8.230 nan 0.000 0.431 193 V N 6.747 126.760 119.914 0.164 0.000 2.524 193 V HA 0.453 4.573 4.120 0.000 0.000 0.297 193 V C -0.207 176.035 176.094 0.248 0.000 1.035 193 V CA -0.433 61.999 62.300 0.221 0.000 0.867 193 V CB 1.663 33.669 31.823 0.305 0.000 1.004 193 V HN 0.887 nan 8.190 nan 0.000 0.426 194 M N 1.804 121.550 119.600 0.244 0.000 2.531 194 M HA 0.692 5.172 4.480 0.000 0.000 0.286 194 M C -0.917 175.551 176.300 0.280 0.000 1.232 194 M CA -0.655 54.803 55.300 0.263 0.000 0.877 194 M CB 2.199 34.941 32.600 0.236 0.000 1.726 194 M HN 0.484 nan 8.290 nan 0.000 0.463 195 D N 1.683 122.265 120.400 0.302 0.000 2.449 195 D HA 0.109 4.749 4.640 0.000 0.000 0.236 195 D C 0.807 177.267 176.300 0.266 0.000 1.149 195 D CA 0.167 54.343 54.000 0.293 0.000 0.878 195 D CB 1.060 42.030 40.800 0.285 0.000 1.198 195 D HN 0.822 nan 8.370 nan 0.000 0.446 196 L N 2.249 123.609 121.223 0.228 0.000 2.012 196 L HA -0.196 4.144 4.340 0.000 0.000 0.210 196 L C 2.277 179.308 176.870 0.270 0.000 1.073 196 L CA 1.374 56.355 54.840 0.236 0.000 0.748 196 L CB -0.572 41.598 42.059 0.185 0.000 0.891 196 L HN 0.609 nan 8.230 nan 0.000 0.431 197 D N 0.573 121.097 120.400 0.207 0.000 2.137 197 D HA -0.290 4.350 4.640 0.000 0.000 0.189 197 D C 2.057 178.478 176.300 0.202 0.000 0.998 197 D CA 2.085 56.189 54.000 0.174 0.000 0.839 197 D CB 0.157 41.037 40.800 0.134 0.000 0.962 197 D HN 0.283 nan 8.370 nan 0.000 0.446 198 A N 0.585 123.532 122.820 0.211 0.000 1.881 198 A HA -0.250 4.070 4.320 0.000 0.000 0.219 198 A C 2.269 180.025 177.584 0.287 0.000 1.215 198 A CA 2.312 54.477 52.037 0.213 0.000 0.648 198 A CB -1.923 17.202 19.000 0.208 0.000 0.832 198 A HN 0.646 nan 8.150 nan 0.000 0.455 199 W N 0.678 122.092 121.300 0.189 0.000 2.341 199 W HA -0.215 4.445 4.660 0.000 0.000 0.283 199 W C 2.161 178.816 176.519 0.227 0.000 1.215 199 W CA 2.086 59.597 57.345 0.276 0.000 1.211 199 W CB 0.001 29.593 29.460 0.220 0.000 1.131 199 W HN 0.617 nan 8.180 nan 0.000 0.552 200 E N -0.562 119.831 120.200 0.321 0.000 2.016 200 E HA -0.238 4.112 4.350 0.000 0.000 0.190 200 E C 2.195 178.777 176.600 -0.031 0.000 0.985 200 E CA 1.709 58.191 56.400 0.138 0.000 0.802 200 E CB -0.656 29.138 29.700 0.157 0.000 0.762 200 E HN 0.097 nan 8.360 nan 0.000 0.448 201 V N 1.000 120.933 119.914 0.033 0.000 2.332 201 V HA -0.245 3.875 4.120 0.000 0.000 0.248 201 V C 2.143 178.206 176.094 -0.051 0.000 1.055 201 V CA 2.232 64.531 62.300 -0.002 0.000 1.038 201 V CB -0.669 31.181 31.823 0.045 0.000 0.651 201 V HN 0.514 nan 8.190 nan 0.000 0.450 202 F N 0.694 120.555 119.950 -0.149 0.000 2.216 202 F HA -0.154 4.373 4.527 0.000 0.000 0.300 202 F C 2.241 177.853 175.800 -0.314 0.000 1.085 202 F CA 2.012 59.883 58.000 -0.214 0.000 1.326 202 F CB -0.510 38.336 39.000 -0.257 0.000 1.027 202 F HN 0.188 nan 8.300 nan 0.000 0.497 203 Q N 0.703 119.940 119.800 -0.939 0.000 2.123 203 Q HA -0.168 4.172 4.340 0.000 0.000 0.199 203 Q C 2.207 177.897 176.000 -0.516 0.000 0.966 203 Q CA 1.199 56.413 55.803 -0.981 0.000 0.845 203 Q CB -0.995 27.257 28.738 -0.810 0.000 0.907 203 Q HN 0.537 nan 8.270 nan 0.000 0.439 204 N N 1.345 119.858 118.700 -0.312 0.000 2.166 204 N HA -0.197 4.543 4.740 0.000 0.000 0.186 204 N C 1.620 177.020 175.510 -0.182 0.000 1.019 204 N CA 0.925 53.865 53.050 -0.182 0.000 0.856 204 N CB -0.058 38.368 38.487 -0.102 0.000 0.993 204 N HN 0.147 nan 8.380 nan 0.000 0.426 205 R N 0.159 120.537 120.500 -0.204 0.000 2.355 205 R HA -0.081 4.259 4.340 0.000 0.000 0.219 205 R C -0.428 175.762 176.300 -0.183 0.000 1.107 205 R CA 0.947 56.958 56.100 -0.148 0.000 1.021 205 R CB -0.213 30.035 30.300 -0.087 0.000 0.852 205 R HN 0.381 nan 8.270 nan 0.000 0.475 206 I N -5.174 115.233 120.570 -0.272 0.000 2.776 206 I HA 0.165 4.335 4.170 0.000 0.000 0.281 206 I C -0.405 175.524 176.117 -0.314 0.000 1.620 206 I CA -0.634 60.521 61.300 -0.243 0.000 1.172 206 I CB 0.591 38.467 38.000 -0.207 0.000 1.593 206 I HN -0.115 nan 8.210 nan 0.000 0.418 207 G N 3.035 111.708 108.800 -0.211 0.000 3.717 207 G HA2 0.724 4.684 3.960 0.000 0.000 0.258 207 G HA3 0.724 4.684 3.960 0.000 0.000 0.258 207 G C 0.204 175.029 174.900 -0.124 0.000 1.088 207 G CA 0.174 45.162 45.100 -0.186 0.000 1.737 207 G HN 1.366 nan 8.290 nan 0.000 0.648 208 G N 0.000 108.720 108.800 -0.133 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