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 1c5b_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLLEPGTE LVKPGASVKL ScRASGYSFT SYWMHWVKQR PGQGLEWIGL DATA SEQUENCE IPSNGRTNFN DKFKSRATLT VDTSSSTAYM QLTSEDSAVY YcVRIXXXXX DATA SEQUENCE AYWGQGTLVT VSSASTKGPS VFPLAPSSKS XXTSGGTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKVXXEPKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.914 176.000 -0.143 0.000 1.003 1 Q CA 0.000 55.756 55.803 -0.079 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 V N 4.091 123.797 119.914 -0.346 0.000 2.470 2 V HA 0.316 4.477 4.120 0.069 0.000 0.276 2 V C -0.123 175.780 176.094 -0.318 0.000 1.040 2 V CA 0.333 62.353 62.300 -0.467 0.000 1.008 2 V CB 0.710 31.724 31.823 -1.349 0.000 0.990 2 V HN 0.265 nan 8.190 nan 0.000 0.477 3 Q N 5.430 125.166 119.800 -0.107 0.000 2.340 3 Q HA 0.653 5.034 4.340 0.069 0.000 0.268 3 Q C -1.238 174.770 176.000 0.012 0.000 1.031 3 Q CA -0.580 55.197 55.803 -0.044 0.000 0.804 3 Q CB 2.788 31.508 28.738 -0.031 0.000 1.286 3 Q HN 0.621 nan 8.270 nan 0.000 0.448 4 L N 3.754 124.990 121.223 0.022 0.000 2.388 4 L HA 0.388 4.769 4.340 0.069 0.000 0.267 4 L C -1.224 175.658 176.870 0.019 0.000 0.995 4 L CA -0.762 54.095 54.840 0.028 0.000 0.864 4 L CB 1.202 43.276 42.059 0.025 0.000 1.216 4 L HN 0.384 nan 8.230 nan 0.000 0.430 5 L N 3.852 125.076 121.223 0.002 0.000 2.257 5 L HA 0.444 4.825 4.340 0.069 0.000 0.290 5 L C -0.186 176.688 176.870 0.007 0.000 1.044 5 L CA 0.385 55.228 54.840 0.005 0.000 0.810 5 L CB 0.976 43.030 42.059 -0.009 0.000 1.193 5 L HN 0.485 nan 8.230 nan 0.000 0.425 6 E N 5.092 125.308 120.200 0.026 0.000 2.263 6 E HA 0.534 4.926 4.350 0.069 0.000 0.264 6 E C -2.368 174.260 176.600 0.046 0.000 0.923 6 E CA -1.981 54.446 56.400 0.045 0.000 0.802 6 E CB 1.172 30.907 29.700 0.058 0.000 1.228 6 E HN 0.487 nan 8.360 nan 0.000 0.417 7 P HA 0.028 nan 4.420 nan 0.000 0.273 7 P C 0.384 177.709 177.300 0.041 0.000 1.250 7 P CA -0.066 63.062 63.100 0.047 0.000 0.793 7 P CB 0.541 32.275 31.700 0.057 0.000 1.011 8 G N -0.202 108.616 108.800 0.030 0.000 2.605 8 G HA2 0.122 4.124 3.960 0.069 0.000 0.215 8 G HA3 0.122 4.124 3.960 0.069 0.000 0.215 8 G C 0.004 174.920 174.900 0.026 0.000 1.279 8 G CA 1.181 46.294 45.100 0.023 0.000 0.831 8 G HN 0.706 nan 8.290 nan 0.000 0.560 9 T N -2.763 111.806 114.554 0.025 0.000 2.864 9 T HA 0.711 5.102 4.350 0.069 0.000 0.299 9 T C -1.497 173.226 174.700 0.038 0.000 1.166 9 T CA -0.831 61.288 62.100 0.032 0.000 1.007 9 T CB 3.120 71.995 68.868 0.012 0.000 1.219 9 T HN 0.237 nan 8.240 nan 0.000 0.506 10 E N 0.349 120.582 120.200 0.054 0.000 2.304 10 E HA 0.499 4.891 4.350 0.069 0.000 0.277 10 E C -1.859 174.789 176.600 0.081 0.000 0.898 10 E CA -0.910 55.524 56.400 0.057 0.000 0.764 10 E CB 2.650 32.380 29.700 0.051 0.000 1.216 10 E HN 0.545 nan 8.360 nan 0.000 0.419 11 L N 4.181 125.456 121.223 0.087 0.000 2.296 11 L HA 0.561 4.942 4.340 0.069 0.000 0.286 11 L C -1.083 175.861 176.870 0.122 0.000 1.023 11 L CA -0.675 54.250 54.840 0.141 0.000 0.812 11 L CB 1.403 43.577 42.059 0.191 0.000 1.223 11 L HN 0.391 nan 8.230 nan 0.000 0.421 12 V N 1.727 121.716 119.914 0.125 0.000 2.962 12 V HA 0.662 4.824 4.120 0.069 0.000 0.313 12 V C -0.394 175.750 176.094 0.083 0.000 1.099 12 V CA -1.064 61.287 62.300 0.085 0.000 0.971 12 V CB 1.763 33.620 31.823 0.057 0.000 1.028 12 V HN 0.724 nan 8.190 nan 0.000 0.430 13 K N 2.359 122.791 120.400 0.053 0.000 2.098 13 K HA 0.541 4.902 4.320 0.069 0.000 0.261 13 K C -2.629 173.986 176.600 0.024 0.000 0.987 13 K CA -1.762 54.545 56.287 0.034 0.000 0.916 13 K CB 1.197 33.709 32.500 0.020 0.000 1.039 13 K HN 0.520 nan 8.250 nan 0.000 0.455 14 P HA -0.094 nan 4.420 nan 0.000 0.266 14 P C 0.512 177.816 177.300 0.006 0.000 1.193 14 P CA 0.897 64.004 63.100 0.012 0.000 0.770 14 P CB 0.440 32.141 31.700 0.001 0.000 0.836 15 G N 0.500 109.304 108.800 0.006 0.000 2.245 15 G HA2 -0.241 3.760 3.960 0.069 0.000 0.264 15 G HA3 -0.241 3.760 3.960 0.069 0.000 0.264 15 G C 0.562 175.460 174.900 -0.004 0.000 0.985 15 G CA 0.292 45.391 45.100 -0.001 0.000 0.625 15 G HN 0.857 nan 8.290 nan 0.000 0.536 16 A N -0.291 122.530 122.820 0.001 0.000 2.257 16 A HA 0.910 5.271 4.320 0.069 0.000 0.290 16 A C 0.828 178.405 177.584 -0.011 0.000 1.201 16 A CA 0.966 53.001 52.037 -0.004 0.000 0.863 16 A CB 0.713 19.716 19.000 0.004 0.000 1.256 16 A HN 1.978 nan 8.150 nan 0.000 0.506 17 S N -2.133 113.555 115.700 -0.020 0.000 2.634 17 S HA 0.777 5.289 4.470 0.069 0.000 0.296 17 S C -0.988 173.585 174.600 -0.045 0.000 1.104 17 S CA -0.593 57.585 58.200 -0.038 0.000 0.920 17 S CB 1.394 64.565 63.200 -0.048 0.000 1.111 17 S HN 1.018 nan 8.310 nan 0.000 0.493 18 V N 0.848 120.717 119.914 -0.076 0.000 2.841 18 V HA 0.609 4.771 4.120 0.069 0.000 0.310 18 V C -0.748 175.276 176.094 -0.116 0.000 1.090 18 V CA -0.735 61.514 62.300 -0.085 0.000 0.930 18 V CB 2.056 33.813 31.823 -0.110 0.000 1.014 18 V HN 1.006 nan 8.190 nan 0.000 0.425 19 K N 4.382 124.734 120.400 -0.080 0.000 2.527 19 K HA 0.592 4.954 4.320 0.069 0.000 0.240 19 K C -1.264 175.331 176.600 -0.008 0.000 0.989 19 K CA -0.499 55.746 56.287 -0.070 0.000 0.985 19 K CB 0.842 33.311 32.500 -0.051 0.000 1.221 19 K HN 0.623 nan 8.250 nan 0.000 0.458 20 L N 2.967 124.137 121.223 -0.088 0.000 2.371 20 L HA 0.284 4.665 4.340 0.069 0.000 0.272 20 L C 0.425 177.369 176.870 0.122 0.000 1.124 20 L CA -0.408 54.433 54.840 0.001 0.000 0.816 20 L CB 1.458 43.485 42.059 -0.052 0.000 1.129 20 L HN 0.650 nan 8.230 nan 0.000 0.448 21 S N 1.342 117.153 115.700 0.185 0.000 2.578 21 S HA 0.579 5.091 4.470 0.069 0.000 0.301 21 S C -0.681 174.017 174.600 0.164 0.000 1.091 21 S CA -0.838 57.391 58.200 0.047 0.000 1.032 21 S CB 1.920 65.109 63.200 -0.018 0.000 1.064 21 S HN 0.714 nan 8.310 nan 0.000 0.508 22 c N 3.395 122.028 118.600 0.056 0.000 2.660 22 c HA 0.597 5.209 4.570 0.069 0.000 0.336 22 c C -0.281 173.769 174.090 -0.067 0.000 1.058 22 c CA -0.468 55.866 56.329 0.008 0.000 1.368 22 c CB -0.260 42.184 42.510 -0.110 0.000 1.884 22 c HN 1.091 nan 8.230 nan 0.000 0.454 23 R N 4.125 124.578 120.500 -0.079 0.000 2.221 23 R HA 0.672 5.054 4.340 0.069 0.000 0.327 23 R C 0.035 176.288 176.300 -0.079 0.000 1.033 23 R CA 0.120 56.147 56.100 -0.122 0.000 0.887 23 R CB 1.030 31.264 30.300 -0.109 0.000 1.057 23 R HN 0.891 nan 8.270 nan 0.000 0.455 24 A N 2.837 125.596 122.820 -0.103 0.000 2.306 24 A HA 0.659 5.021 4.320 0.069 0.000 0.330 24 A C -0.837 176.670 177.584 -0.129 0.000 1.146 24 A CA -0.473 51.563 52.037 -0.002 0.000 0.827 24 A CB 1.339 20.482 19.000 0.238 0.000 1.178 24 A HN 0.846 nan 8.150 nan 0.000 0.490 25 S N -0.647 115.006 115.700 -0.078 0.000 2.588 25 S HA 0.726 5.238 4.470 0.069 0.000 0.269 25 S C 0.285 174.851 174.600 -0.057 0.000 1.157 25 S CA 0.163 58.282 58.200 -0.135 0.000 0.824 25 S CB 1.056 64.198 63.200 -0.096 0.000 1.126 25 S HN 2.625 nan 8.310 nan 0.000 0.464 26 G N -0.070 108.687 108.800 -0.071 0.000 2.195 26 G HA2 -0.053 3.949 3.960 0.069 0.000 0.224 26 G HA3 -0.053 3.949 3.960 0.069 0.000 0.224 26 G C -0.279 174.681 174.900 0.101 0.000 0.990 26 G CA 0.821 45.925 45.100 0.006 0.000 0.639 26 G HN 2.155 nan 8.290 nan 0.000 0.514 27 Y N -1.039 119.238 120.300 -0.039 0.000 2.853 27 Y HA 0.699 5.291 4.550 0.069 0.000 0.326 27 Y C -0.015 175.949 175.900 0.107 0.000 1.384 27 Y CA -0.929 57.178 58.100 0.013 0.000 1.077 27 Y CB 0.371 38.780 38.460 -0.085 0.000 1.395 27 Y HN 0.742 nan 8.280 nan 0.000 0.451 28 S N 1.433 117.251 115.700 0.197 0.000 2.405 28 S HA 0.142 4.654 4.470 0.069 0.000 0.291 28 S C 0.559 175.262 174.600 0.172 0.000 1.137 28 S CA -0.566 57.715 58.200 0.135 0.000 1.061 28 S CB -0.185 63.140 63.200 0.207 0.000 1.001 28 S HN 0.693 nan 8.310 nan 0.000 0.507 29 F N 4.797 124.609 119.950 -0.230 0.000 2.063 29 F HA -0.238 4.330 4.527 0.068 0.000 0.298 29 F C 2.616 178.518 175.800 0.170 0.000 1.105 29 F CA 2.563 60.499 58.000 -0.107 0.000 1.215 29 F CB -1.181 37.748 39.000 -0.118 0.000 0.972 29 F HN 0.720 nan 8.300 nan 0.000 0.483 30 T N -3.285 111.317 114.554 0.080 0.000 3.035 30 T HA -0.072 4.320 4.350 0.069 0.000 0.268 30 T C 1.985 176.698 174.700 0.021 0.000 1.109 30 T CA 1.140 63.227 62.100 -0.021 0.000 1.119 30 T CB -0.632 68.273 68.868 0.061 0.000 0.900 30 T HN 0.224 nan 8.240 nan 0.000 0.503 31 S N 0.285 116.042 115.700 0.096 0.000 2.522 31 S HA 0.197 4.708 4.470 0.069 0.000 0.227 31 S C -0.456 173.987 174.600 -0.262 0.000 0.986 31 S CA 0.081 58.237 58.200 -0.074 0.000 0.929 31 S CB -0.265 62.879 63.200 -0.093 0.000 0.769 31 S HN 0.660 nan 8.310 nan 0.000 0.529 32 Y N -0.810 119.529 120.300 0.065 0.000 2.477 32 Y HA 0.412 5.004 4.550 0.070 0.000 0.347 32 Y C -0.487 175.473 175.900 0.100 0.000 0.981 32 Y CA -1.824 56.298 58.100 0.037 0.000 1.033 32 Y CB 0.541 39.018 38.460 0.029 0.000 1.245 32 Y HN 0.071 nan 8.280 nan 0.000 0.455 33 W N 3.493 124.833 121.300 0.066 0.000 2.181 33 W HA 0.296 4.996 4.660 0.068 0.000 0.335 33 W C -0.051 176.403 176.519 -0.107 0.000 1.310 33 W CA -1.171 56.127 57.345 -0.079 0.000 1.226 33 W CB 0.342 29.732 29.460 -0.118 0.000 1.155 33 W HN 0.352 nan 8.180 nan 0.000 0.565 34 M N 4.059 123.658 119.600 -0.003 0.000 2.227 34 M HA 0.303 4.824 4.480 0.069 0.000 0.335 34 M C -0.554 175.622 176.300 -0.207 0.000 1.053 34 M CA -0.013 55.246 55.300 -0.069 0.000 0.973 34 M CB 0.717 33.294 32.600 -0.037 0.000 1.623 34 M HN 0.316 nan 8.290 nan 0.000 0.434 35 H N 2.617 121.614 119.070 -0.121 0.000 2.567 35 H HA 0.399 4.997 4.556 0.069 0.000 0.345 35 H C -1.495 173.614 175.328 -0.365 0.000 1.169 35 H CA -0.159 55.842 56.048 -0.078 0.000 1.227 35 H CB 1.150 30.972 29.762 0.100 0.000 1.607 35 H HN 0.718 nan 8.280 nan 0.000 0.534 36 W N 1.039 122.255 121.300 -0.140 0.000 2.656 36 W HA 0.454 5.153 4.660 0.065 0.000 0.327 36 W C -0.916 175.518 176.519 -0.142 0.000 1.041 36 W CA -0.427 56.841 57.345 -0.129 0.000 1.229 36 W CB 1.614 30.970 29.460 -0.173 0.000 1.397 36 W HN 0.145 nan 8.180 nan 0.000 0.479 37 V N 3.450 123.480 119.914 0.195 0.000 2.656 37 V HA 0.453 4.615 4.120 0.069 0.000 0.307 37 V C -0.352 175.923 176.094 0.302 0.000 1.051 37 V CA -1.527 60.910 62.300 0.229 0.000 0.893 37 V CB 1.824 33.812 31.823 0.274 0.000 0.999 37 V HN 0.412 nan 8.190 nan 0.000 0.426 38 K N 3.440 123.932 120.400 0.154 0.000 2.164 38 K HA 0.672 5.033 4.320 0.069 0.000 0.258 38 K C -0.922 175.711 176.600 0.055 0.000 0.951 38 K CA -0.580 55.669 56.287 -0.063 0.000 0.844 38 K CB 1.733 34.141 32.500 -0.153 0.000 1.099 38 K HN 0.785 nan 8.250 nan 0.000 0.435 39 Q N 4.189 123.968 119.800 -0.034 0.000 2.295 39 Q HA 0.239 4.620 4.340 0.069 0.000 0.259 39 Q C -1.315 174.680 176.000 -0.008 0.000 0.966 39 Q CA -0.679 55.170 55.803 0.077 0.000 0.763 39 Q CB 1.301 30.191 28.738 0.252 0.000 1.283 39 Q HN 0.589 nan 8.270 nan 0.000 0.445 40 R N 3.482 123.993 120.500 0.018 0.000 2.539 40 R HA 0.311 4.693 4.340 0.069 0.000 0.275 40 R C -2.320 174.011 176.300 0.051 0.000 1.077 40 R CA -1.629 54.487 56.100 0.027 0.000 1.097 40 R CB 0.214 30.547 30.300 0.055 0.000 1.018 40 R HN 0.441 nan 8.270 nan 0.000 0.483 41 P HA -0.106 nan 4.420 nan 0.000 0.261 41 P C 0.299 177.639 177.300 0.067 0.000 1.173 41 P CA 1.124 64.266 63.100 0.070 0.000 0.760 41 P CB 0.385 32.136 31.700 0.086 0.000 0.783 42 G N 1.271 110.109 108.800 0.064 0.000 2.296 42 G HA2 -0.247 3.754 3.960 0.069 0.000 0.282 42 G HA3 -0.247 3.754 3.960 0.069 0.000 0.282 42 G C 0.146 175.077 174.900 0.052 0.000 1.014 42 G CA 0.030 45.163 45.100 0.055 0.000 0.812 42 G HN 0.496 nan 8.290 nan 0.000 0.508 43 Q N -0.968 118.866 119.800 0.057 0.000 2.572 43 Q HA 0.710 5.091 4.340 0.069 0.000 0.284 43 Q C 0.925 176.960 176.000 0.059 0.000 1.091 43 Q CA -0.026 55.812 55.803 0.058 0.000 0.840 43 Q CB 1.106 29.883 28.738 0.066 0.000 1.433 43 Q HN 0.412 nan 8.270 nan 0.000 0.471 44 G N -0.250 108.589 108.800 0.064 0.000 2.535 44 G HA2 0.536 4.537 3.960 0.069 0.000 0.282 44 G HA3 0.536 4.537 3.960 0.069 0.000 0.282 44 G C -0.565 174.391 174.900 0.093 0.000 1.350 44 G CA -0.555 44.584 45.100 0.063 0.000 1.039 44 G HN 0.330 nan 8.290 nan 0.000 0.509 45 L N -0.309 120.974 121.223 0.101 0.000 2.334 45 L HA 0.494 4.876 4.340 0.069 0.000 0.277 45 L C 0.147 177.139 176.870 0.203 0.000 1.075 45 L CA -0.302 54.634 54.840 0.160 0.000 0.804 45 L CB 1.568 43.721 42.059 0.156 0.000 1.174 45 L HN 0.518 nan 8.230 nan 0.000 0.438 46 E N 1.716 122.061 120.200 0.242 0.000 2.241 46 E HA 0.163 4.555 4.350 0.069 0.000 0.263 46 E C -1.684 175.110 176.600 0.323 0.000 0.882 46 E CA -0.777 55.799 56.400 0.292 0.000 0.769 46 E CB 1.505 31.388 29.700 0.306 0.000 1.185 46 E HN 0.462 nan 8.360 nan 0.000 0.415 47 W N 6.557 127.965 121.300 0.181 0.000 2.266 47 W HA 0.229 4.929 4.660 0.066 0.000 0.317 47 W C -0.048 176.560 176.519 0.149 0.000 1.310 47 W CA -0.043 57.394 57.345 0.154 0.000 1.207 47 W CB 0.497 30.045 29.460 0.148 0.000 1.199 47 W HN 0.658 nan 8.180 nan 0.000 0.544 48 I N 4.431 124.675 120.570 -0.544 0.000 2.810 48 I HA 0.332 4.543 4.170 0.069 0.000 0.262 48 I C 1.386 176.972 176.117 -0.886 0.000 1.131 48 I CA 0.882 61.785 61.300 -0.662 0.000 1.453 48 I CB -0.299 37.299 38.000 -0.669 0.000 1.161 48 I HN 0.584 nan 8.210 nan 0.000 0.444 49 G N 0.766 108.609 108.800 -1.594 0.000 2.317 49 G HA2 0.439 4.441 3.960 0.069 0.000 0.293 49 G HA3 0.439 4.441 3.960 0.069 0.000 0.293 49 G C -2.043 172.261 174.900 -0.994 0.000 1.287 49 G CA -0.508 43.548 45.100 -1.739 0.000 0.850 49 G HN 0.071 nan 8.290 nan 0.000 0.515 50 L N -1.596 119.243 121.223 -0.641 0.000 2.409 50 L HA 0.974 5.356 4.340 0.069 0.000 0.255 50 L C -0.408 176.170 176.870 -0.486 0.000 1.027 50 L CA -0.928 53.652 54.840 -0.433 0.000 0.834 50 L CB 1.703 43.467 42.059 -0.493 0.000 1.426 50 L HN 1.079 nan 8.230 nan 0.000 0.411 51 I N -0.626 119.728 120.570 -0.359 0.000 4.222 51 I HA 0.644 4.855 4.170 0.069 0.000 0.237 51 I C -2.332 173.619 176.117 -0.277 0.000 0.983 51 I CA -1.638 59.493 61.300 -0.282 0.000 1.516 51 I CB 2.502 40.440 38.000 -0.104 0.000 1.243 51 I HN 0.604 nan 8.210 nan 0.000 0.394 52 P HA 0.162 nan 4.420 nan 0.000 0.330 52 P C 0.958 178.241 177.300 -0.028 0.000 1.107 52 P CA 0.724 63.732 63.100 -0.153 0.000 1.224 52 P CB 0.598 31.917 31.700 -0.634 0.000 1.303 53 S N 1.413 117.114 115.700 0.001 0.000 2.368 53 S HA -0.185 4.326 4.470 0.069 0.000 0.225 53 S C 1.617 176.245 174.600 0.046 0.000 1.030 53 S CA 2.156 60.379 58.200 0.037 0.000 0.999 53 S CB -1.334 61.894 63.200 0.046 0.000 0.844 53 S HN 0.143 nan 8.310 nan 0.000 0.459 54 N N -0.246 118.479 118.700 0.042 0.000 2.397 54 N HA 0.395 5.176 4.740 0.069 0.000 0.190 54 N C 1.351 176.880 175.510 0.031 0.000 1.099 54 N CA 0.636 53.709 53.050 0.038 0.000 0.876 54 N CB -0.200 38.310 38.487 0.038 0.000 1.143 54 N HN 0.681 nan 8.380 nan 0.000 0.468 55 G N -0.005 108.806 108.800 0.019 0.000 2.179 55 G HA2 -0.272 3.730 3.960 0.069 0.000 0.220 55 G HA3 -0.272 3.730 3.960 0.069 0.000 0.220 55 G C -0.293 174.602 174.900 -0.009 0.000 0.990 55 G CA -0.294 44.817 45.100 0.018 0.000 0.646 55 G HN 0.327 nan 8.290 nan 0.000 0.517 56 R N 1.746 122.230 120.500 -0.027 0.000 2.484 56 R HA 0.432 4.813 4.340 0.069 0.000 0.293 56 R C 0.771 176.990 176.300 -0.134 0.000 1.023 56 R CA 1.104 57.173 56.100 -0.051 0.000 1.037 56 R CB 0.311 30.583 30.300 -0.046 0.000 0.951 56 R HN 0.450 nan 8.270 nan 0.000 0.418 57 T N -0.522 113.967 114.554 -0.108 0.000 2.932 57 T HA 0.385 4.776 4.350 0.069 0.000 0.289 57 T C -0.339 174.233 174.700 -0.212 0.000 1.039 57 T CA -1.022 60.936 62.100 -0.238 0.000 1.024 57 T CB 1.993 70.759 68.868 -0.169 0.000 1.090 57 T HN 0.431 nan 8.240 nan 0.000 0.496 58 N N 0.456 118.926 118.700 -0.383 0.000 2.371 58 N HA 0.469 5.250 4.740 0.069 0.000 0.291 58 N C -1.985 173.368 175.510 -0.262 0.000 1.053 58 N CA -0.541 52.429 53.050 -0.133 0.000 0.870 58 N CB 1.595 40.042 38.487 -0.066 0.000 1.503 58 N HN 0.590 nan 8.380 nan 0.000 0.485 59 F N 0.712 120.706 119.950 0.073 0.000 2.594 59 F HA 0.431 4.999 4.527 0.068 0.000 0.335 59 F C 0.930 176.857 175.800 0.211 0.000 1.058 59 F CA -0.933 57.078 58.000 0.018 0.000 0.981 59 F CB 1.069 40.075 39.000 0.010 0.000 1.289 59 F HN 0.340 nan 8.300 nan 0.000 0.490 60 N N 1.328 120.288 118.700 0.433 0.000 2.426 60 N HA 0.062 4.843 4.740 0.069 0.000 0.275 60 N C 0.401 176.120 175.510 0.349 0.000 1.019 60 N CA -0.058 53.281 53.050 0.481 0.000 0.941 60 N CB 0.919 39.743 38.487 0.563 0.000 1.123 60 N HN 0.567 nan 8.380 nan 0.000 0.486 61 D N 3.264 123.804 120.400 0.233 0.000 2.191 61 D HA -0.217 4.464 4.640 0.069 0.000 0.195 61 D C 0.984 177.297 176.300 0.022 0.000 1.003 61 D CA 1.504 55.572 54.000 0.114 0.000 0.867 61 D CB 0.377 41.225 40.800 0.081 0.000 0.926 61 D HN 0.648 nan 8.370 nan 0.000 0.450 62 K N -0.503 119.874 120.400 -0.038 0.000 2.209 62 K HA -0.114 4.247 4.320 0.069 0.000 0.204 62 K C 1.639 177.948 176.600 -0.485 0.000 1.048 62 K CA 0.871 56.972 56.287 -0.309 0.000 0.940 62 K CB -0.057 32.128 32.500 -0.525 0.000 0.729 62 K HN 0.208 nan 8.250 nan 0.000 0.451 63 F N 0.233 120.215 119.950 0.053 0.000 2.720 63 F HA 0.177 4.743 4.527 0.066 0.000 0.301 63 F C 1.955 177.672 175.800 -0.137 0.000 1.103 63 F CA -0.180 57.827 58.000 0.012 0.000 1.291 63 F CB 0.110 39.163 39.000 0.088 0.000 1.086 63 F HN -0.191 nan 8.300 nan 0.000 0.592 64 K N 0.985 121.359 120.400 -0.043 0.000 2.059 64 K HA -0.231 4.130 4.320 0.069 0.000 0.212 64 K C 2.274 178.666 176.600 -0.347 0.000 1.050 64 K CA 2.016 58.076 56.287 -0.377 0.000 0.927 64 K CB -0.222 32.178 32.500 -0.167 0.000 0.714 64 K HN 0.313 nan 8.250 nan 0.000 0.447 65 S N -0.191 115.401 115.700 -0.180 0.000 2.474 65 S HA -0.065 4.446 4.470 0.069 0.000 0.235 65 S C 1.611 176.133 174.600 -0.131 0.000 0.997 65 S CA 0.637 58.750 58.200 -0.145 0.000 0.949 65 S CB -0.031 63.112 63.200 -0.096 0.000 0.766 65 S HN 0.334 nan 8.310 nan 0.000 0.517 66 R N 0.164 120.597 120.500 -0.112 0.000 2.469 66 R HA 0.470 4.852 4.340 0.069 0.000 0.250 66 R C 0.096 176.351 176.300 -0.075 0.000 0.909 66 R CA 0.432 56.490 56.100 -0.070 0.000 1.050 66 R CB 0.870 31.163 30.300 -0.013 0.000 1.256 66 R HN 0.393 nan 8.270 nan 0.000 0.550 67 A N 1.165 123.913 122.820 -0.119 0.000 2.317 67 A HA 0.583 4.945 4.320 0.069 0.000 0.327 67 A C -0.506 176.982 177.584 -0.160 0.000 1.178 67 A CA -0.274 51.706 52.037 -0.095 0.000 0.817 67 A CB 1.224 20.260 19.000 0.061 0.000 1.189 67 A HN -0.029 nan 8.150 nan 0.000 0.489 68 T N 3.202 117.714 114.554 -0.071 0.000 2.792 68 T HA 0.539 4.930 4.350 0.069 0.000 0.280 68 T C -0.517 174.195 174.700 0.020 0.000 0.990 68 T CA -0.168 61.926 62.100 -0.010 0.000 0.960 68 T CB 0.577 69.412 68.868 -0.055 0.000 0.939 68 T HN 0.456 nan 8.240 nan 0.000 0.439 69 L N 4.331 125.639 121.223 0.141 0.000 2.305 69 L HA 0.617 4.998 4.340 0.069 0.000 0.284 69 L C 0.623 177.528 176.870 0.058 0.000 1.013 69 L CA -0.728 54.114 54.840 0.004 0.000 0.819 69 L CB 1.375 43.388 42.059 -0.076 0.000 1.227 69 L HN 0.768 nan 8.230 nan 0.000 0.417 70 T N 0.124 114.734 114.554 0.094 0.000 2.907 70 T HA 0.815 5.206 4.350 0.069 0.000 0.290 70 T C -0.399 174.469 174.700 0.279 0.000 1.066 70 T CA -0.796 61.394 62.100 0.150 0.000 1.012 70 T CB 2.297 71.227 68.868 0.104 0.000 1.184 70 T HN 0.361 nan 8.240 nan 0.000 0.522 71 V N -1.706 118.377 119.914 0.281 0.000 2.925 71 V HA 0.779 4.940 4.120 0.069 0.000 0.311 71 V C -1.673 174.629 176.094 0.346 0.000 1.104 71 V CA -0.861 61.666 62.300 0.378 0.000 0.954 71 V CB 2.127 34.174 31.823 0.374 0.000 1.022 71 V HN 1.020 nan 8.190 nan 0.000 0.427 72 D N 2.666 123.275 120.400 0.348 0.000 2.438 72 D HA 0.277 4.958 4.640 0.069 0.000 0.257 72 D C 1.273 177.643 176.300 0.117 0.000 1.148 72 D CA 0.439 54.577 54.000 0.229 0.000 0.902 72 D CB 1.775 42.742 40.800 0.279 0.000 1.062 72 D HN 0.952 nan 8.370 nan 0.000 0.518 73 T N -0.542 114.126 114.554 0.189 0.000 2.977 73 T HA -0.175 4.216 4.350 0.069 0.000 0.271 73 T C 1.819 176.528 174.700 0.016 0.000 1.105 73 T CA 1.370 63.579 62.100 0.182 0.000 1.116 73 T CB -0.092 68.929 68.868 0.254 0.000 0.878 73 T HN 0.236 nan 8.240 nan 0.000 0.509 74 S N 2.220 117.927 115.700 0.012 0.000 2.402 74 S HA -0.068 4.443 4.470 0.069 0.000 0.229 74 S C 2.051 176.609 174.600 -0.070 0.000 1.021 74 S CA 0.937 59.129 58.200 -0.014 0.000 0.974 74 S CB -0.684 62.520 63.200 0.007 0.000 0.800 74 S HN 0.730 nan 8.310 nan 0.000 0.484 75 S N -0.331 115.304 115.700 -0.108 0.000 2.593 75 S HA 0.394 4.906 4.470 0.069 0.000 0.236 75 S C 0.423 174.821 174.600 -0.337 0.000 0.991 75 S CA 0.144 58.250 58.200 -0.156 0.000 0.963 75 S CB -0.229 62.926 63.200 -0.076 0.000 0.865 75 S HN 0.463 nan 8.310 nan 0.000 0.488 76 S N 0.983 116.336 115.700 -0.579 0.000 3.614 76 S HA -0.129 4.382 4.470 0.069 0.000 0.360 76 S C -0.032 173.834 174.600 -1.223 0.000 1.023 76 S CA 1.040 58.440 58.200 -1.334 0.000 1.114 76 S CB -2.215 60.501 63.200 -0.807 0.000 0.907 76 S HN 0.786 nan 8.310 nan 0.000 0.470 77 T N 1.443 115.553 114.554 -0.739 0.000 2.824 77 T HA 0.709 5.101 4.350 0.069 0.000 0.282 77 T C 0.112 174.734 174.700 -0.131 0.000 0.993 77 T CA 0.066 61.925 62.100 -0.401 0.000 0.967 77 T CB 1.843 70.471 68.868 -0.400 0.000 0.960 77 T HN 0.539 nan 8.240 nan 0.000 0.441 78 A N 2.980 125.832 122.820 0.054 0.000 2.312 78 A HA 0.836 5.198 4.320 0.069 0.000 0.328 78 A C -1.438 176.174 177.584 0.047 0.000 1.158 78 A CA -0.582 51.629 52.037 0.290 0.000 0.821 78 A CB 0.555 19.858 19.000 0.504 0.000 1.170 78 A HN 0.815 nan 8.150 nan 0.000 0.490 79 Y N 0.047 120.497 120.300 0.250 0.000 2.499 79 Y HA 0.624 5.215 4.550 0.069 0.000 0.347 79 Y C 0.002 175.676 175.900 -0.376 0.000 0.987 79 Y CA -0.600 57.502 58.100 0.004 0.000 1.044 79 Y CB 2.390 40.831 38.460 -0.031 0.000 1.245 79 Y HN 0.672 nan 8.280 nan 0.000 0.461 80 M N 3.766 122.997 119.600 -0.615 0.000 2.093 80 M HA 0.371 4.893 4.480 0.069 0.000 0.297 80 M C -1.537 174.484 176.300 -0.464 0.000 0.938 80 M CA -0.403 54.376 55.300 -0.869 0.000 0.920 80 M CB 1.366 32.932 32.600 -1.723 0.000 1.517 80 M HN 0.860 nan 8.290 nan 0.000 0.427 81 Q N 4.493 124.125 119.800 -0.280 0.000 2.226 81 Q HA 0.879 5.261 4.340 0.069 0.000 0.256 81 Q C -1.904 173.983 176.000 -0.188 0.000 0.962 81 Q CA -0.644 55.040 55.803 -0.199 0.000 0.887 81 Q CB 1.750 30.408 28.738 -0.133 0.000 1.282 81 Q HN 0.867 nan 8.270 nan 0.000 0.449 82 L N 1.060 122.292 121.223 0.014 0.000 2.789 82 L HA 0.377 4.759 4.340 0.069 0.000 0.254 82 L C -0.917 175.977 176.870 0.039 0.000 0.952 82 L CA -0.696 54.166 54.840 0.037 0.000 0.942 82 L CB 2.307 44.389 42.059 0.039 0.000 1.502 82 L HN 0.894 nan 8.230 nan 0.000 0.425 83 T N -3.474 111.113 114.554 0.056 0.000 2.864 83 T HA 0.352 4.743 4.350 0.069 0.000 0.289 83 T C 0.926 175.667 174.700 0.068 0.000 1.082 83 T CA 0.025 62.153 62.100 0.046 0.000 1.009 83 T CB 1.660 70.549 68.868 0.035 0.000 1.234 83 T HN 0.672 nan 8.240 nan 0.000 0.526 84 S N -0.110 115.622 115.700 0.054 0.000 2.440 84 S HA -0.151 4.360 4.470 0.069 0.000 0.238 84 S C 1.326 175.978 174.600 0.088 0.000 1.010 84 S CA 1.318 59.559 58.200 0.067 0.000 0.972 84 S CB -0.812 62.412 63.200 0.040 0.000 0.774 84 S HN 0.775 nan 8.310 nan 0.000 0.501 85 E N 1.582 121.833 120.200 0.084 0.000 2.409 85 E HA -0.001 4.391 4.350 0.069 0.000 0.198 85 E C 1.042 177.733 176.600 0.151 0.000 1.024 85 E CA 0.856 57.315 56.400 0.099 0.000 0.861 85 E CB -0.231 29.516 29.700 0.078 0.000 0.788 85 E HN 0.612 nan 8.360 nan 0.000 0.521 86 D N -0.157 120.351 120.400 0.180 0.000 2.340 86 D HA 0.043 4.725 4.640 0.069 0.000 0.220 86 D C -0.216 176.272 176.300 0.314 0.000 1.039 86 D CA 0.217 54.388 54.000 0.285 0.000 0.866 86 D CB 0.235 41.185 40.800 0.250 0.000 0.913 86 D HN -0.060 nan 8.370 nan 0.000 0.523 87 S N 0.774 116.600 115.700 0.209 0.000 2.465 87 S HA 0.494 5.006 4.470 0.069 0.000 0.280 87 S C 0.262 174.945 174.600 0.137 0.000 1.232 87 S CA -0.342 57.977 58.200 0.199 0.000 1.066 87 S CB 1.128 64.427 63.200 0.165 0.000 0.929 87 S HN 0.347 nan 8.310 nan 0.000 0.494 88 A N 3.157 126.048 122.820 0.117 0.000 2.490 88 A HA 0.588 4.949 4.320 0.069 0.000 0.292 88 A C -1.335 176.173 177.584 -0.127 0.000 1.047 88 A CA -0.718 51.263 52.037 -0.094 0.000 0.632 88 A CB 0.558 19.337 19.000 -0.369 0.000 1.323 88 A HN 0.497 nan 8.150 nan 0.000 0.448 89 V N 1.065 120.863 119.914 -0.195 0.000 2.432 89 V HA 0.444 4.606 4.120 0.069 0.000 0.275 89 V C -1.153 174.720 176.094 -0.370 0.000 1.043 89 V CA 0.120 62.293 62.300 -0.212 0.000 0.925 89 V CB 0.452 32.144 31.823 -0.218 0.000 0.985 89 V HN 0.636 nan 8.190 nan 0.000 0.466 90 Y N 4.516 124.732 120.300 -0.139 0.000 2.335 90 Y HA 0.614 5.212 4.550 0.080 0.000 0.338 90 Y C -0.322 175.540 175.900 -0.064 0.000 0.977 90 Y CA -0.574 57.540 58.100 0.022 0.000 1.114 90 Y CB 1.381 39.929 38.460 0.147 0.000 1.182 90 Y HN 0.538 nan 8.280 nan 0.000 0.463 91 Y N 1.559 122.016 120.300 0.261 0.000 2.487 91 Y HA 0.580 5.164 4.550 0.056 0.000 0.337 91 Y C 0.210 175.955 175.900 -0.258 0.000 1.076 91 Y CA -1.512 56.634 58.100 0.077 0.000 1.115 91 Y CB 1.192 39.749 38.460 0.162 0.000 1.235 91 Y HN 0.657 nan 8.280 nan 0.000 0.468 92 c N 0.592 118.953 118.600 -0.398 0.000 2.391 92 c HA 0.987 5.599 4.570 0.069 0.000 0.339 92 c C -0.508 173.246 174.090 -0.560 0.000 1.205 92 c CA -1.086 54.650 56.329 -0.988 0.000 1.937 92 c CB 0.350 42.097 42.510 -1.273 0.000 2.341 92 c HN 0.587 nan 8.230 nan 0.000 0.516 93 V N 2.835 122.405 119.914 -0.573 0.000 2.851 93 V HA 0.747 4.908 4.120 0.069 0.000 0.307 93 V C -0.349 175.586 176.094 -0.266 0.000 1.129 93 V CA -0.566 61.380 62.300 -0.591 0.000 0.932 93 V CB 1.894 33.046 31.823 -1.118 0.000 1.024 93 V HN 1.140 nan 8.190 nan 0.000 0.426 94 R N 3.461 123.834 120.500 -0.213 0.000 2.888 94 R HA 0.796 5.177 4.340 0.069 0.000 0.266 94 R C 0.135 176.372 176.300 -0.104 0.000 1.020 94 R CA -0.855 55.209 56.100 -0.060 0.000 0.963 94 R CB 1.819 32.020 30.300 -0.166 0.000 1.197 94 R HN 0.691 nan 8.270 nan 0.000 0.481 102 Y N -0.919 119.352 120.300 -0.047 0.000 2.364 102 Y HA 0.600 5.191 4.550 0.068 0.000 0.340 102 Y C -0.585 175.298 175.900 -0.029 0.000 0.975 102 Y CA -0.879 57.225 58.100 0.006 0.000 1.089 102 Y CB 1.027 39.428 38.460 -0.098 0.000 1.192 102 Y HN 0.312 nan 8.280 nan 0.000 0.454 103 W N 1.554 122.887 121.300 0.055 0.000 2.520 103 W HA 0.662 5.365 4.660 0.072 0.000 0.323 103 W C 0.494 177.059 176.519 0.077 0.000 1.062 103 W CA -0.988 56.363 57.345 0.010 0.000 1.215 103 W CB 1.582 30.985 29.460 -0.095 0.000 1.340 103 W HN 0.699 nan 8.180 nan 0.000 0.516 104 G N 0.887 109.832 108.800 0.240 0.000 2.634 104 G HA2 0.105 4.106 3.960 0.069 0.000 0.255 104 G HA3 0.105 4.106 3.960 0.069 0.000 0.255 104 G C 0.274 175.394 174.900 0.366 0.000 1.205 104 G CA -0.429 44.797 45.100 0.210 0.000 0.884 104 G HN 0.635 nan 8.290 nan 0.000 0.549 105 Q N -0.361 119.584 119.800 0.242 0.000 2.435 105 Q HA 0.234 4.616 4.340 0.069 0.000 0.207 105 Q C 1.276 177.391 176.000 0.192 0.000 0.956 105 Q CA 0.587 56.538 55.803 0.246 0.000 0.917 105 Q CB 0.105 28.924 28.738 0.134 0.000 0.997 105 Q HN 1.026 nan 8.270 nan 0.000 0.497 106 G N 0.437 109.278 108.800 0.069 0.000 2.705 106 G HA2 -0.174 3.827 3.960 0.069 0.000 0.686 106 G HA3 -0.174 3.827 3.960 0.069 0.000 0.686 106 G C -0.628 174.195 174.900 -0.127 0.000 1.285 106 G CA -0.607 44.311 45.100 -0.304 0.000 0.800 106 G HN 0.048 nan 8.290 nan 0.000 0.611 107 T N 1.424 115.934 114.554 -0.074 0.000 2.824 107 T HA 0.536 4.928 4.350 0.069 0.000 0.282 107 T C -0.062 174.674 174.700 0.061 0.000 0.993 107 T CA -0.432 61.689 62.100 0.035 0.000 0.967 107 T CB 1.673 70.608 68.868 0.111 0.000 0.960 107 T HN 1.080 nan 8.240 nan 0.000 0.441 108 L N 5.345 126.599 121.223 0.051 0.000 2.260 108 L HA 0.572 4.954 4.340 0.069 0.000 0.289 108 L C -0.827 176.118 176.870 0.124 0.000 1.057 108 L CA -0.173 54.711 54.840 0.074 0.000 0.811 108 L CB 0.434 42.518 42.059 0.042 0.000 1.184 108 L HN 0.419 nan 8.230 nan 0.000 0.429 109 V N 4.509 124.546 119.914 0.204 0.000 2.370 109 V HA 0.495 4.656 4.120 0.069 0.000 0.283 109 V C 0.097 176.313 176.094 0.203 0.000 1.023 109 V CA -0.412 62.012 62.300 0.206 0.000 0.857 109 V CB 1.532 33.518 31.823 0.271 0.000 0.985 109 V HN 0.835 nan 8.190 nan 0.000 0.443 110 T N 4.609 119.270 114.554 0.178 0.000 2.791 110 T HA 0.484 4.875 4.350 0.069 0.000 0.288 110 T C -0.328 174.501 174.700 0.215 0.000 0.999 110 T CA -0.367 61.861 62.100 0.212 0.000 0.952 110 T CB 1.427 70.438 68.868 0.237 0.000 0.938 110 T HN 0.319 nan 8.240 nan 0.000 0.444 111 V N 3.313 123.340 119.914 0.188 0.000 2.383 111 V HA 0.776 4.938 4.120 0.069 0.000 0.275 111 V C 0.187 176.355 176.094 0.124 0.000 1.036 111 V CA -0.398 61.987 62.300 0.142 0.000 0.889 111 V CB 1.238 33.127 31.823 0.111 0.000 0.985 111 V HN 0.924 nan 8.190 nan 0.000 0.459 112 S N 2.614 118.369 115.700 0.092 0.000 2.542 112 S HA 0.333 4.844 4.470 0.069 0.000 0.276 112 S C 0.613 175.161 174.600 -0.086 0.000 1.148 112 S CA 0.087 58.272 58.200 -0.024 0.000 0.886 112 S CB 2.066 65.218 63.200 -0.081 0.000 1.109 112 S HN 0.949 nan 8.310 nan 0.000 0.458 113 S N 2.611 118.232 115.700 -0.132 0.000 2.558 113 S HA 0.421 4.932 4.470 0.069 0.000 0.217 113 S C 0.941 175.430 174.600 -0.185 0.000 0.975 113 S CA 0.242 58.375 58.200 -0.111 0.000 0.912 113 S CB -0.276 62.874 63.200 -0.083 0.000 0.776 113 S HN 1.215 nan 8.310 nan 0.000 0.526 114 A N 1.717 124.312 122.820 -0.375 0.000 2.483 114 A HA 0.551 4.913 4.320 0.069 0.000 0.238 114 A C 0.479 177.821 177.584 -0.403 0.000 1.070 114 A CA -0.112 51.595 52.037 -0.549 0.000 0.770 114 A CB 0.218 18.553 19.000 -1.109 0.000 1.008 114 A HN 0.409 nan 8.150 nan 0.000 0.497 115 S N -0.006 115.594 115.700 -0.167 0.000 2.690 115 S HA 0.555 5.067 4.470 0.069 0.000 0.291 115 S C 0.345 175.108 174.600 0.272 0.000 1.138 115 S CA -0.411 57.827 58.200 0.063 0.000 1.013 115 S CB 0.705 63.931 63.200 0.044 0.000 1.053 115 S HN 0.802 nan 8.310 nan 0.000 0.539 116 T N 3.233 117.972 114.554 0.308 0.000 2.902 116 T HA 0.273 4.664 4.350 0.069 0.000 0.301 116 T C -0.234 174.629 174.700 0.272 0.000 1.012 116 T CA 0.368 62.671 62.100 0.337 0.000 1.151 116 T CB 0.021 69.014 68.868 0.209 0.000 0.946 116 T HN 0.544 nan 8.240 nan 0.000 0.542 117 K N 1.618 122.219 120.400 0.336 0.000 2.561 117 K HA 0.489 4.851 4.320 0.069 0.000 0.254 117 K C -0.083 176.670 176.600 0.255 0.000 0.942 117 K CA -0.698 55.736 56.287 0.245 0.000 0.818 117 K CB 1.410 34.023 32.500 0.189 0.000 1.306 117 K HN 0.738 nan 8.250 nan 0.000 0.435 118 G N 3.571 112.486 108.800 0.193 0.000 2.527 118 G HA2 0.326 4.328 3.960 0.069 0.000 0.248 118 G HA3 0.326 4.328 3.960 0.069 0.000 0.248 118 G C -2.388 172.524 174.900 0.019 0.000 1.231 118 G CA -0.958 44.227 45.100 0.142 0.000 0.838 118 G HN 0.432 nan 8.290 nan 0.000 0.570 119 P HA 0.204 nan 4.420 nan 0.000 0.277 119 P C -0.439 176.792 177.300 -0.115 0.000 1.240 119 P CA -0.317 62.756 63.100 -0.044 0.000 0.798 119 P CB 1.424 33.050 31.700 -0.123 0.000 0.979 120 S N 0.785 116.377 115.700 -0.181 0.000 2.480 120 S HA 0.341 4.853 4.470 0.069 0.000 0.286 120 S C 0.006 174.171 174.600 -0.725 0.000 1.180 120 S CA -0.594 57.332 58.200 -0.457 0.000 1.075 120 S CB 0.685 63.610 63.200 -0.459 0.000 0.996 120 S HN 0.206 nan 8.310 nan 0.000 0.487 121 V N 4.839 124.334 119.914 -0.698 0.000 2.370 121 V HA 0.502 4.664 4.120 0.069 0.000 0.283 121 V C -1.068 174.703 176.094 -0.540 0.000 1.023 121 V CA -0.513 61.490 62.300 -0.494 0.000 0.857 121 V CB 0.340 32.014 31.823 -0.249 0.000 0.985 121 V HN 0.712 nan 8.190 nan 0.000 0.443 122 F N 6.262 126.235 119.950 0.038 0.000 2.495 122 F HA 0.589 5.156 4.527 0.067 0.000 0.327 122 F C -2.131 173.705 175.800 0.061 0.000 1.103 122 F CA -3.099 54.928 58.000 0.045 0.000 0.949 122 F CB 1.923 40.950 39.000 0.046 0.000 1.142 122 F HN 0.280 nan 8.300 nan 0.000 0.457 123 P HA 0.180 nan 4.420 nan 0.000 0.276 123 P C -0.851 176.562 177.300 0.188 0.000 1.235 123 P CA -0.021 63.197 63.100 0.197 0.000 0.772 123 P CB 1.183 32.981 31.700 0.164 0.000 0.871 124 L N 3.106 124.445 121.223 0.193 0.000 2.287 124 L HA 0.451 4.832 4.340 0.069 0.000 0.280 124 L C 0.848 177.795 176.870 0.127 0.000 1.055 124 L CA -0.677 54.254 54.840 0.150 0.000 0.863 124 L CB 0.758 42.915 42.059 0.164 0.000 1.245 124 L HN 0.376 nan 8.230 nan 0.000 0.432 125 A N 5.314 128.193 122.820 0.098 0.000 2.310 125 A HA 0.695 5.057 4.320 0.069 0.000 0.299 125 A C -2.409 175.203 177.584 0.048 0.000 1.147 125 A CA -1.452 50.633 52.037 0.079 0.000 0.818 125 A CB 0.266 19.313 19.000 0.078 0.000 1.096 125 A HN 0.388 nan 8.150 nan 0.000 0.495 126 P HA 0.167 nan 4.420 nan 0.000 0.276 126 P C 0.424 177.737 177.300 0.022 0.000 1.264 126 P CA 0.120 63.227 63.100 0.011 0.000 0.769 126 P CB 1.168 32.864 31.700 -0.007 0.000 0.840 127 S N 1.215 116.926 115.700 0.017 0.000 2.691 127 S HA 0.150 4.661 4.470 0.069 0.000 0.241 127 S C 1.231 175.839 174.600 0.014 0.000 1.077 127 S CA 0.810 59.021 58.200 0.019 0.000 0.900 127 S CB 0.037 63.248 63.200 0.018 0.000 0.805 127 S HN 0.425 nan 8.310 nan 0.000 0.529 128 S N -0.471 115.235 115.700 0.009 0.000 1.409 128 S HA 0.057 4.569 4.470 0.069 0.000 0.128 128 S C 0.123 174.726 174.600 0.004 0.000 0.536 128 S CA -0.075 58.129 58.200 0.007 0.000 1.628 128 S CB -0.791 62.413 63.200 0.007 0.000 0.870 128 S HN 0.163 nan 8.310 nan 0.000 0.292 129 K N 2.230 122.633 120.400 0.005 0.000 2.525 129 K HA 0.391 4.753 4.320 0.069 0.000 0.192 129 K C 0.497 177.098 176.600 0.002 0.000 1.029 129 K CA 0.244 56.533 56.287 0.003 0.000 1.029 129 K CB 0.098 32.600 32.500 0.004 0.000 0.814 129 K HN 0.350 nan 8.250 nan 0.000 0.503 134 S N 2.028 117.721 115.700 -0.012 0.000 2.602 134 S HA 0.554 5.065 4.470 0.069 0.000 0.246 134 S C 1.446 176.042 174.600 -0.006 0.000 1.009 134 S CA 1.042 59.237 58.200 -0.007 0.000 1.052 134 S CB -0.822 62.373 63.200 -0.008 0.000 0.778 134 S HN 1.439 nan 8.310 nan 0.000 0.455 135 G N 0.966 109.762 108.800 -0.006 0.000 2.938 135 G HA2 -0.143 3.858 3.960 0.069 0.000 0.234 135 G HA3 -0.143 3.858 3.960 0.069 0.000 0.234 135 G C 0.734 175.631 174.900 -0.004 0.000 1.707 135 G CA -0.085 45.013 45.100 -0.004 0.000 1.299 135 G HN 0.913 nan 8.290 nan 0.000 0.515 136 G N 0.480 109.277 108.800 -0.006 0.000 3.233 136 G HA2 0.466 4.468 3.960 0.069 0.000 0.234 136 G HA3 0.466 4.468 3.960 0.069 0.000 0.234 136 G C 0.282 175.173 174.900 -0.014 0.000 1.137 136 G CA 1.481 46.577 45.100 -0.006 0.000 0.763 136 G HN 0.957 nan 8.290 nan 0.000 0.549 137 T N 1.172 115.714 114.554 -0.020 0.000 2.786 137 T HA 0.673 5.064 4.350 0.069 0.000 0.283 137 T C -0.077 174.597 174.700 -0.043 0.000 0.992 137 T CA -0.208 61.872 62.100 -0.035 0.000 0.954 137 T CB 1.803 70.652 68.868 -0.030 0.000 0.934 137 T HN 0.280 nan 8.240 nan 0.000 0.440 138 A N 2.559 125.338 122.820 -0.069 0.000 2.311 138 A HA 0.961 5.323 4.320 0.069 0.000 0.334 138 A C -0.308 177.207 177.584 -0.116 0.000 1.139 138 A CA -0.912 51.079 52.037 -0.077 0.000 0.830 138 A CB 1.036 19.988 19.000 -0.080 0.000 1.234 138 A HN 1.001 nan 8.150 nan 0.000 0.483 139 A N 0.567 123.331 122.820 -0.094 0.000 2.355 139 A HA 0.766 5.127 4.320 0.069 0.000 0.317 139 A C -0.678 176.844 177.584 -0.103 0.000 1.094 139 A CA -0.426 51.549 52.037 -0.104 0.000 0.764 139 A CB 0.585 19.564 19.000 -0.035 0.000 1.230 139 A HN 1.932 nan 8.150 nan 0.000 0.448 140 L N -0.298 120.827 121.223 -0.163 0.000 2.491 140 L HA 1.093 5.475 4.340 0.069 0.000 0.254 140 L C -0.001 176.842 176.870 -0.046 0.000 1.048 140 L CA -0.167 54.623 54.840 -0.083 0.000 0.855 140 L CB 1.633 43.619 42.059 -0.121 0.000 1.466 140 L HN 1.370 nan 8.230 nan 0.000 0.409 141 G N -1.179 107.747 108.800 0.210 0.000 2.427 141 G HA2 0.536 4.537 3.960 0.069 0.000 0.306 141 G HA3 0.536 4.537 3.960 0.069 0.000 0.306 141 G C -2.052 173.157 174.900 0.515 0.000 1.280 141 G CA -0.346 45.062 45.100 0.514 0.000 0.837 141 G HN 0.810 nan 8.290 nan 0.000 0.482 142 c N -0.411 118.452 118.600 0.438 0.000 2.547 142 c HA 0.706 5.318 4.570 0.069 0.000 0.313 142 c C -0.430 173.779 174.090 0.199 0.000 1.191 142 c CA -0.556 55.901 56.329 0.214 0.000 1.474 142 c CB 0.727 43.239 42.510 0.004 0.000 2.081 142 c HN 0.792 nan 8.230 nan 0.000 0.476 143 L N 4.648 125.987 121.223 0.193 0.000 2.265 143 L HA 0.644 5.025 4.340 0.069 0.000 0.289 143 L C -0.535 176.422 176.870 0.146 0.000 1.033 143 L CA 0.247 55.213 54.840 0.210 0.000 0.814 143 L CB 0.918 43.142 42.059 0.275 0.000 1.203 143 L HN 0.528 nan 8.230 nan 0.000 0.423 144 V N 5.848 125.843 119.914 0.136 0.000 2.304 144 V HA 0.419 4.581 4.120 0.069 0.000 0.269 144 V C 0.154 176.385 176.094 0.229 0.000 1.036 144 V CA -0.597 61.755 62.300 0.088 0.000 0.840 144 V CB 0.622 32.467 31.823 0.037 0.000 1.036 144 V HN 0.758 nan 8.190 nan 0.000 0.466 145 K N 3.046 123.538 120.400 0.154 0.000 2.203 145 K HA 0.443 4.804 4.320 0.069 0.000 0.251 145 K C -0.709 175.981 176.600 0.150 0.000 0.944 145 K CA -0.550 55.853 56.287 0.194 0.000 0.829 145 K CB 1.138 33.814 32.500 0.293 0.000 1.125 145 K HN 0.633 nan 8.250 nan 0.000 0.430 146 D N 2.159 122.598 120.400 0.065 0.000 2.828 146 D HA -0.218 4.463 4.640 0.069 0.000 0.241 146 D C -1.259 175.084 176.300 0.072 0.000 1.142 146 D CA 1.242 55.257 54.000 0.026 0.000 0.755 146 D CB -1.496 39.346 40.800 0.069 0.000 1.014 146 D HN 0.493 nan 8.370 nan 0.000 0.420 147 Y N -1.449 118.883 120.300 0.054 0.000 2.570 147 Y HA 0.816 5.403 4.550 0.061 0.000 0.345 147 Y C -1.042 175.000 175.900 0.236 0.000 1.014 147 Y CA -1.901 56.169 58.100 -0.050 0.000 1.063 147 Y CB 1.592 39.778 38.460 -0.457 0.000 1.272 147 Y HN -0.030 nan 8.280 nan 0.000 0.477 148 F N 2.623 122.762 119.950 0.314 0.000 2.650 148 F HA 0.734 5.301 4.527 0.066 0.000 0.310 148 F C -3.202 172.857 175.800 0.432 0.000 1.112 148 F CA -2.240 55.989 58.000 0.382 0.000 0.986 148 F CB 2.369 41.512 39.000 0.239 0.000 1.285 148 F HN 0.398 nan 8.300 nan 0.000 0.440 149 P HA 0.349 nan 4.420 nan 0.000 0.301 149 P C -1.150 176.005 177.300 -0.242 0.000 1.309 149 P CA -0.503 61.902 63.100 -1.158 0.000 0.782 149 P CB 0.847 31.823 31.700 -1.207 0.000 1.282 150 E N 0.426 120.354 120.200 -0.453 0.000 2.391 150 E HA 0.201 4.592 4.350 0.069 0.000 0.255 150 E C -1.892 174.622 176.600 -0.144 0.000 1.187 150 E CA -1.204 55.063 56.400 -0.223 0.000 0.941 150 E CB -0.640 28.782 29.700 -0.463 0.000 1.010 150 E HN 0.444 nan 8.360 nan 0.000 0.458 151 P HA 0.355 nan 4.420 nan 0.000 0.288 151 P C -1.076 176.174 177.300 -0.083 0.000 1.297 151 P CA -0.587 62.469 63.100 -0.075 0.000 0.864 151 P CB 1.329 32.985 31.700 -0.073 0.000 1.237 152 V N -0.142 119.672 119.914 -0.167 0.000 2.789 152 V HA 0.483 4.645 4.120 0.069 0.000 0.311 152 V C 0.152 176.162 176.094 -0.140 0.000 1.073 152 V CA -0.494 61.673 62.300 -0.222 0.000 0.921 152 V CB 2.005 33.502 31.823 -0.543 0.000 1.009 152 V HN 0.841 nan 8.190 nan 0.000 0.426 153 T N 1.436 115.921 114.554 -0.114 0.000 2.859 153 T HA 0.885 5.276 4.350 0.069 0.000 0.281 153 T C -0.611 174.029 174.700 -0.100 0.000 1.005 153 T CA -0.562 61.489 62.100 -0.082 0.000 1.025 153 T CB 1.774 70.601 68.868 -0.067 0.000 0.977 153 T HN 0.388 nan 8.240 nan 0.000 0.458 163 S N 0.019 115.748 115.700 0.048 0.000 3.614 163 S HA -0.120 4.391 4.470 0.069 0.000 0.360 163 S C 1.319 175.939 174.600 0.033 0.000 1.023 163 S CA 1.575 59.788 58.200 0.021 0.000 1.114 163 S CB -1.466 61.738 63.200 0.007 0.000 0.907 163 S HN 1.119 nan 8.310 nan 0.000 0.470 164 G N -0.400 108.436 108.800 0.060 0.000 2.179 164 G HA2 -0.207 3.795 3.960 0.069 0.000 0.260 164 G HA3 -0.207 3.795 3.960 0.069 0.000 0.260 164 G C 0.863 175.798 174.900 0.058 0.000 0.977 164 G CA 0.892 46.026 45.100 0.057 0.000 0.641 164 G HN 1.749 nan 8.290 nan 0.000 0.533 165 A N -1.113 121.746 122.820 0.065 0.000 2.067 165 A HA 0.573 4.934 4.320 0.069 0.000 0.217 165 A C 1.083 178.708 177.584 0.067 0.000 1.156 165 A CA 1.609 53.677 52.037 0.052 0.000 0.683 165 A CB 0.121 19.144 19.000 0.039 0.000 0.808 165 A HN 1.238 nan 8.150 nan 0.000 0.455 166 L N 0.731 122.021 121.223 0.112 0.000 2.316 166 L HA 0.467 4.848 4.340 0.069 0.000 0.280 166 L C 0.906 177.829 176.870 0.088 0.000 1.006 166 L CA 0.732 55.638 54.840 0.110 0.000 0.836 166 L CB 1.425 43.596 42.059 0.186 0.000 1.221 166 L HN 0.269 nan 8.230 nan 0.000 0.418 167 T N -1.279 113.292 114.554 0.028 0.000 2.987 167 T HA 0.232 4.623 4.350 0.069 0.000 0.248 167 T C 0.753 175.419 174.700 -0.057 0.000 0.997 167 T CA 0.083 62.185 62.100 0.003 0.000 1.013 167 T CB -0.035 68.835 68.868 0.003 0.000 1.077 167 T HN 0.413 nan 8.240 nan 0.000 0.483 168 S N 1.444 117.106 115.700 -0.062 0.000 2.548 168 S HA 0.579 5.091 4.470 0.069 0.000 0.277 168 S C 0.899 175.405 174.600 -0.157 0.000 1.315 168 S CA 0.291 58.433 58.200 -0.097 0.000 1.050 168 S CB 0.198 63.361 63.200 -0.062 0.000 0.918 168 S HN 1.151 nan 8.310 nan 0.000 0.497 172 H N 1.821 120.809 119.070 -0.136 0.000 3.013 172 H HA 0.503 5.100 4.556 0.069 0.000 0.326 172 H C -0.736 174.420 175.328 -0.287 0.000 0.973 172 H CA -0.371 55.506 56.048 -0.284 0.000 1.369 172 H CB 2.238 31.741 29.762 -0.433 0.000 1.598 172 H HN 0.588 nan 8.280 nan 0.000 0.518 173 T N 4.992 119.487 114.554 -0.098 0.000 2.756 173 T HA 0.312 4.704 4.350 0.069 0.000 0.290 173 T C 0.316 174.957 174.700 -0.098 0.000 0.985 173 T CA -0.462 61.643 62.100 0.007 0.000 0.955 173 T CB 0.091 69.008 68.868 0.081 0.000 0.930 173 T HN 0.158 nan 8.240 nan 0.000 0.451 174 F N 3.692 123.723 119.950 0.136 0.000 2.382 174 F HA 0.378 4.936 4.527 0.052 0.000 0.331 174 F C -1.643 174.221 175.800 0.106 0.000 1.121 174 F CA -2.297 55.767 58.000 0.107 0.000 1.183 174 F CB 0.038 39.096 39.000 0.096 0.000 1.207 174 F HN 0.342 nan 8.300 nan 0.000 0.555 175 P HA 0.122 nan 4.420 nan 0.000 0.267 175 P C -0.933 176.510 177.300 0.239 0.000 1.200 175 P CA -0.138 63.085 63.100 0.205 0.000 0.772 175 P CB 0.505 32.307 31.700 0.171 0.000 0.855 176 A N 2.307 125.263 122.820 0.228 0.000 2.332 176 A HA 0.496 4.857 4.320 0.069 0.000 0.258 176 A C -0.012 177.739 177.584 0.278 0.000 1.087 176 A CA -0.204 52.005 52.037 0.286 0.000 0.802 176 A CB 0.021 19.219 19.000 0.330 0.000 1.042 176 A HN 0.444 nan 8.150 nan 0.000 0.489 177 V N -0.194 119.867 119.914 0.245 0.000 2.769 177 V HA 0.697 4.858 4.120 0.069 0.000 0.312 177 V C -0.482 175.648 176.094 0.060 0.000 1.061 177 V CA -1.011 61.381 62.300 0.153 0.000 0.931 177 V CB 1.387 33.254 31.823 0.072 0.000 1.010 177 V HN 0.835 nan 8.190 nan 0.000 0.433 178 L N 3.979 125.163 121.223 -0.065 0.000 2.283 178 L HA 0.458 4.840 4.340 0.069 0.000 0.287 178 L C 0.493 177.234 176.870 -0.214 0.000 1.073 178 L CA 0.536 55.158 54.840 -0.363 0.000 0.822 178 L CB 0.703 42.553 42.059 -0.349 0.000 1.186 178 L HN 0.884 nan 8.230 nan 0.000 0.436 179 Q N 2.230 121.896 119.800 -0.224 0.000 2.443 179 Q HA 0.324 4.705 4.340 0.069 0.000 0.232 179 Q C 0.599 176.518 176.000 -0.135 0.000 1.026 179 Q CA -0.193 55.529 55.803 -0.135 0.000 0.924 179 Q CB 0.597 29.268 28.738 -0.111 0.000 1.256 179 Q HN 0.830 nan 8.270 nan 0.000 0.519 183 G N 1.465 110.153 108.800 -0.188 0.000 2.176 183 G HA2 -0.189 3.812 3.960 0.069 0.000 0.253 183 G HA3 -0.189 3.812 3.960 0.069 0.000 0.253 183 G C -0.154 174.551 174.900 -0.325 0.000 0.979 183 G CA 0.380 45.323 45.100 -0.262 0.000 0.641 183 G HN 0.738 nan 8.290 nan 0.000 0.530 184 L N -0.397 120.671 121.223 -0.259 0.000 2.334 184 L HA 0.719 5.101 4.340 0.069 0.000 0.272 184 L C 0.581 177.241 176.870 -0.350 0.000 1.020 184 L CA -1.549 53.179 54.840 -0.186 0.000 0.812 184 L CB 1.031 43.037 42.059 -0.088 0.000 1.264 184 L HN 0.069 nan 8.230 nan 0.000 0.439 185 Y N 0.071 120.169 120.300 -0.337 0.000 2.392 185 Y HA 0.495 5.078 4.550 0.056 0.000 0.323 185 Y C 0.540 176.072 175.900 -0.614 0.000 1.291 185 Y CA -0.234 57.546 58.100 -0.533 0.000 1.345 185 Y CB 1.634 39.611 38.460 -0.804 0.000 1.320 185 Y HN 0.467 nan 8.280 nan 0.000 0.518 186 S N 1.719 117.348 115.700 -0.118 0.000 2.543 186 S HA 0.693 5.204 4.470 0.069 0.000 0.271 186 S C -1.909 172.832 174.600 0.235 0.000 1.148 186 S CA -0.720 57.527 58.200 0.078 0.000 0.914 186 S CB 0.755 63.990 63.200 0.058 0.000 1.096 186 S HN 0.739 nan 8.310 nan 0.000 0.471 187 L N 2.654 124.077 121.223 0.334 0.000 2.415 187 L HA 0.888 5.270 4.340 0.069 0.000 0.256 187 L C -1.328 175.698 176.870 0.260 0.000 1.010 187 L CA -0.317 54.707 54.840 0.307 0.000 0.826 187 L CB 2.087 44.357 42.059 0.351 0.000 1.405 187 L HN 0.668 nan 8.230 nan 0.000 0.410 188 S N 1.165 117.042 115.700 0.294 0.000 2.526 188 S HA 0.640 5.152 4.470 0.069 0.000 0.293 188 S C -1.235 173.628 174.600 0.438 0.000 1.092 188 S CA -0.493 57.899 58.200 0.320 0.000 0.980 188 S CB 1.880 65.234 63.200 0.257 0.000 1.048 188 S HN 0.621 nan 8.310 nan 0.000 0.483 189 S N 2.051 117.987 115.700 0.393 0.000 2.561 189 S HA 0.769 5.280 4.470 0.069 0.000 0.303 189 S C -0.746 174.166 174.600 0.520 0.000 1.110 189 S CA -0.573 57.890 58.200 0.438 0.000 1.034 189 S CB 0.498 63.953 63.200 0.426 0.000 1.010 189 S HN 0.769 nan 8.310 nan 0.000 0.482 190 V N 2.463 122.592 119.914 0.358 0.000 3.040 190 V HA 1.007 5.169 4.120 0.069 0.000 0.312 190 V C -0.712 175.301 176.094 -0.135 0.000 1.115 190 V CA -0.722 61.677 62.300 0.165 0.000 0.998 190 V CB 1.490 33.455 31.823 0.237 0.000 1.042 190 V HN 0.780 nan 8.190 nan 0.000 0.433 191 V N 2.320 122.003 119.914 -0.385 0.000 2.888 191 V HA 0.831 4.993 4.120 0.069 0.000 0.309 191 V C -0.178 175.690 176.094 -0.378 0.000 1.114 191 V CA 0.505 62.503 62.300 -0.503 0.000 0.940 191 V CB 2.615 33.882 31.823 -0.926 0.000 1.021 191 V HN 1.488 nan 8.190 nan 0.000 0.426 192 T N 3.723 118.114 114.554 -0.272 0.000 2.795 192 T HA 0.810 5.201 4.350 0.069 0.000 0.282 192 T C -0.402 174.161 174.700 -0.228 0.000 0.980 192 T CA -0.214 61.768 62.100 -0.197 0.000 1.012 192 T CB 1.184 69.994 68.868 -0.097 0.000 0.936 192 T HN 1.656 nan 8.240 nan 0.000 0.457 193 V N -0.633 119.142 119.914 -0.232 0.000 3.159 193 V HA 0.782 4.943 4.120 0.069 0.000 0.308 193 V C -3.288 172.745 176.094 -0.101 0.000 1.190 193 V CA -3.394 58.792 62.300 -0.190 0.000 1.037 193 V CB 1.642 33.252 31.823 -0.354 0.000 1.060 193 V HN 0.597 nan 8.190 nan 0.000 0.437 194 P HA 0.180 nan 4.420 nan 0.000 0.267 194 P C 1.003 178.303 177.300 -0.000 0.000 1.205 194 P CA 0.550 63.645 63.100 -0.009 0.000 0.765 194 P CB 0.914 32.623 31.700 0.016 0.000 0.828 195 S N 1.557 117.252 115.700 -0.007 0.000 2.419 195 S HA -0.173 4.338 4.470 0.069 0.000 0.233 195 S C 1.709 176.324 174.600 0.025 0.000 1.016 195 S CA 1.445 59.647 58.200 0.002 0.000 0.974 195 S CB -1.180 62.019 63.200 -0.003 0.000 0.786 195 S HN 0.518 nan 8.310 nan 0.000 0.492 196 S N 1.935 117.651 115.700 0.026 0.000 2.561 196 S HA 0.007 4.518 4.470 0.069 0.000 0.225 196 S C 1.746 176.375 174.600 0.048 0.000 0.977 196 S CA 0.626 58.844 58.200 0.031 0.000 0.926 196 S CB -0.643 62.570 63.200 0.022 0.000 0.769 196 S HN 0.743 nan 8.310 nan 0.000 0.533 197 S N 1.250 116.994 115.700 0.075 0.000 2.548 197 S HA 0.266 4.777 4.470 0.069 0.000 0.215 197 S C 1.548 176.237 174.600 0.148 0.000 0.976 197 S CA -0.204 58.060 58.200 0.106 0.000 0.908 197 S CB -0.757 62.536 63.200 0.155 0.000 0.781 197 S HN 0.500 nan 8.310 nan 0.000 0.519 198 L N 1.042 122.355 121.223 0.151 0.000 2.349 198 L HA 0.033 4.415 4.340 0.069 0.000 0.220 198 L C 2.424 179.357 176.870 0.104 0.000 1.130 198 L CA 1.164 56.105 54.840 0.168 0.000 0.791 198 L CB -0.588 41.537 42.059 0.111 0.000 0.918 198 L HN 0.594 nan 8.230 nan 0.000 0.444 199 G N -1.443 107.397 108.800 0.066 0.000 2.939 199 G HA2 0.055 4.057 3.960 0.069 0.000 0.216 199 G HA3 0.055 4.057 3.960 0.069 0.000 0.216 199 G C 0.654 175.568 174.900 0.023 0.000 1.125 199 G CA 0.616 45.741 45.100 0.041 0.000 0.766 199 G HN 0.360 nan 8.290 nan 0.000 0.541 206 Y N 2.194 122.573 120.300 0.131 0.000 2.328 206 Y HA 0.750 5.341 4.550 0.070 0.000 0.336 206 Y C 0.161 176.241 175.900 0.301 0.000 0.960 206 Y CA -1.065 57.178 58.100 0.239 0.000 1.134 206 Y CB 1.167 39.759 38.460 0.220 0.000 1.166 206 Y HN 0.462 nan 8.280 nan 0.000 0.464 207 I N 3.879 124.697 120.570 0.413 0.000 2.466 207 I HA 0.371 4.582 4.170 0.069 0.000 0.289 207 I C -0.674 175.390 176.117 -0.088 0.000 1.026 207 I CA -0.955 60.439 61.300 0.156 0.000 1.078 207 I CB 1.460 39.493 38.000 0.054 0.000 1.249 207 I HN 0.655 nan 8.210 nan 0.000 0.429 208 c N 2.851 121.128 118.600 -0.538 0.000 2.330 208 c HA 0.583 5.194 4.570 0.069 0.000 0.344 208 c C -0.157 173.614 174.090 -0.532 0.000 1.273 208 c CA -0.787 54.860 56.329 -1.137 0.000 1.879 208 c CB -0.468 41.157 42.510 -1.474 0.000 2.376 208 c HN 0.796 nan 8.230 nan 0.000 0.534 209 N N 2.001 120.433 118.700 -0.446 0.000 2.469 209 N HA 0.546 5.328 4.740 0.069 0.000 0.253 209 N C -1.004 174.362 175.510 -0.241 0.000 0.970 209 N CA -0.423 52.477 53.050 -0.249 0.000 0.940 209 N CB 1.695 40.085 38.487 -0.161 0.000 1.128 209 N HN 0.645 nan 8.380 nan 0.000 0.503 210 V N 2.270 122.063 119.914 -0.202 0.000 2.398 210 V HA 0.415 4.577 4.120 0.069 0.000 0.286 210 V C -0.361 175.657 176.094 -0.127 0.000 1.026 210 V CA -0.702 61.491 62.300 -0.177 0.000 0.868 210 V CB 1.203 32.914 31.823 -0.185 0.000 0.982 210 V HN 0.672 nan 8.190 nan 0.000 0.443 211 N N 2.332 120.965 118.700 -0.112 0.000 2.461 211 N HA 0.270 5.051 4.740 0.069 0.000 0.284 211 N C -0.877 174.600 175.510 -0.056 0.000 1.049 211 N CA -0.482 52.522 53.050 -0.077 0.000 0.889 211 N CB 1.152 39.594 38.487 -0.075 0.000 1.365 211 N HN 0.792 nan 8.380 nan 0.000 0.499 212 H N 3.675 122.649 119.070 -0.160 0.000 2.643 212 H HA 0.177 4.773 4.556 0.066 0.000 0.259 212 H C 0.646 175.906 175.328 -0.113 0.000 1.298 212 H CA -0.205 55.735 56.048 -0.180 0.000 1.301 212 H CB 0.802 30.454 29.762 -0.183 0.000 1.422 212 H HN 0.609 nan 8.280 nan 0.000 0.521 213 K N 3.897 124.160 120.400 -0.228 0.000 2.152 213 K HA -0.039 4.322 4.320 0.069 0.000 0.206 213 K C -0.886 175.533 176.600 -0.301 0.000 1.048 213 K CA 0.789 56.949 56.287 -0.210 0.000 0.933 213 K CB -0.333 32.079 32.500 -0.146 0.000 0.721 213 K HN 0.483 nan 8.250 nan 0.000 0.447 214 P HA -0.108 nan 4.420 nan 0.000 0.226 214 P C 0.365 177.467 177.300 -0.330 0.000 1.146 214 P CA 1.379 64.220 63.100 -0.431 0.000 0.773 214 P CB 0.174 31.578 31.700 -0.492 0.000 0.772 215 S N -3.244 112.251 115.700 -0.342 0.000 2.960 215 S HA 0.096 4.608 4.470 0.069 0.000 0.256 215 S C 0.440 175.024 174.600 -0.027 0.000 1.017 215 S CA -0.527 57.636 58.200 -0.063 0.000 1.144 215 S CB -0.938 62.353 63.200 0.152 0.000 1.109 215 S HN -0.101 nan 8.310 nan 0.000 0.638 216 N N 2.141 120.790 118.700 -0.085 0.000 2.724 216 N HA -0.119 4.663 4.740 0.069 0.000 0.293 216 N C -1.196 174.310 175.510 -0.008 0.000 1.090 216 N CA 1.362 54.383 53.050 -0.049 0.000 0.793 216 N CB -0.760 37.699 38.487 -0.046 0.000 0.958 216 N HN 0.537 nan 8.380 nan 0.000 0.575 217 T N 2.546 117.107 114.554 0.011 0.000 2.847 217 T HA 0.322 4.714 4.350 0.069 0.000 0.291 217 T C 0.192 174.887 174.700 -0.008 0.000 0.998 217 T CA -0.534 61.579 62.100 0.021 0.000 0.967 217 T CB 1.957 70.866 68.868 0.068 0.000 0.954 217 T HN 0.111 nan 8.240 nan 0.000 0.441 218 K N 2.606 122.991 120.400 -0.026 0.000 2.270 218 K HA 0.797 5.159 4.320 0.069 0.000 0.255 218 K C -1.353 175.215 176.600 -0.054 0.000 0.936 218 K CA -0.751 55.509 56.287 -0.045 0.000 0.809 218 K CB 1.849 34.323 32.500 -0.043 0.000 1.131 218 K HN 0.318 nan 8.250 nan 0.000 0.427 219 V N 2.473 122.342 119.914 -0.076 0.000 2.808 219 V HA 0.231 4.392 4.120 0.069 0.000 0.308 219 V C -1.501 174.530 176.094 -0.104 0.000 1.099 219 V CA -0.999 61.249 62.300 -0.085 0.000 0.920 219 V CB 2.254 34.015 31.823 -0.102 0.000 1.014 219 V HN 0.742 nan 8.190 nan 0.000 0.425 220 D N 2.908 123.256 120.400 -0.086 0.000 2.425 220 D HA 0.611 5.293 4.640 0.069 0.000 0.240 220 D C -0.576 175.680 176.300 -0.074 0.000 1.080 220 D CA -0.406 53.539 54.000 -0.091 0.000 0.836 220 D CB 1.837 42.600 40.800 -0.062 0.000 1.125 220 D HN 0.432 nan 8.370 nan 0.000 0.525 221 K N 1.684 122.027 120.400 -0.095 0.000 2.376 221 K HA 0.344 4.706 4.320 0.069 0.000 0.257 221 K C -0.841 175.754 176.600 -0.009 0.000 0.939 221 K CA -0.840 55.419 56.287 -0.047 0.000 0.809 221 K CB 1.078 33.545 32.500 -0.055 0.000 1.121 221 K HN 0.122 nan 8.250 nan 0.000 0.425 222 K N 3.847 124.271 120.400 0.039 0.000 2.297 222 K HA 0.287 4.648 4.320 0.069 0.000 0.286 222 K C -0.648 176.035 176.600 0.137 0.000 1.053 222 K CA -0.621 55.721 56.287 0.092 0.000 0.940 222 K CB 0.698 33.241 32.500 0.071 0.000 1.019 222 K HN 0.407 nan 8.250 nan 0.000 0.475 227 P HA 0.130 nan 4.420 nan 0.000 0.275 227 P C -1.454 175.880 177.300 0.057 0.000 1.227 227 P CA -0.093 63.049 63.100 0.070 0.000 0.781 227 P CB 0.373 32.113 31.700 0.067 0.000 0.906 228 K N -0.030 120.398 120.400 0.046 0.000 2.443 228 K HA 0.679 5.041 4.320 0.069 0.000 0.252 228 K C -0.886 175.732 176.600 0.029 0.000 0.933 228 K CA -0.571 55.739 56.287 0.038 0.000 0.792 228 K CB 1.415 33.937 32.500 0.037 0.000 1.185 228 K HN 0.109 nan 8.250 nan 0.000 0.425 229 S N 3.252 118.967 115.700 0.025 0.000 2.539 229 S HA 0.239 4.751 4.470 0.069 0.000 0.185 229 S C -0.423 174.188 174.600 0.017 0.000 1.181 229 S CA -0.468 57.744 58.200 0.020 0.000 1.216 229 S CB -0.650 62.561 63.200 0.020 0.000 1.476 229 S HN 0.876 nan 8.310 nan 0.000 0.395 230 C N 0.000 119.310 119.300 0.017 0.000 2.653 230 C HA 0.000 4.502 4.460 0.069 0.000 0.325 230 C CA 0.000 59.026 59.018 0.014 0.000 1.963 230 C CB 0.000 27.747 27.740 0.011 0.000 2.134 230 C HN 0.000 nan 8.230 nan 0.000 0.568