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 2rc8_1_B DATA FIRST_RESID 4 DATA SEQUENCE KLHLRVVTLI EHPFVFTREV DDEGLcPAGQ LcLDPMTNDS SMLDRLFSSL DATA SEQUENCE HSSNDTVPIK FKKccYGYCI DLLEQLAEDM NFDFDLYIVG DGKYGAWKNG DATA SEQUENCE HWTGLVGDLL SGTANMAVTS FSINTARSQV IDFTSPFFST SLGILVRTRG DATA SEQUENCE TELSGIHDPK LHHPSQGFRF GTVRESSAED YVRQSFPEMH EYMRRYNVPA DATA SEQUENCE TPDGVQYLKN DPEKLDAFIM DKALLDYEVS IDADCKLLTV GKPFAIEGYG DATA SEQUENCE IGLPPNSPLT SNISELISQY KSHGFMDVLH DKWYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.671 176.600 0.118 0.000 0.988 4 K CA 0.000 56.340 56.287 0.088 0.000 0.838 4 K CB 0.000 32.543 32.500 0.072 0.000 1.064 5 L N 3.257 124.571 121.223 0.151 0.000 2.417 5 L HA 0.322 4.663 4.340 0.002 0.000 0.268 5 L C 0.126 177.117 176.870 0.203 0.000 1.158 5 L CA -0.522 54.409 54.840 0.151 0.000 0.819 5 L CB 0.545 42.675 42.059 0.119 0.000 1.112 5 L HN 0.614 nan 8.230 nan 0.000 0.458 6 H N 2.754 121.866 119.070 0.070 0.000 2.466 6 H HA 0.627 5.184 4.556 0.002 0.000 0.338 6 H C -1.188 174.152 175.328 0.020 0.000 1.091 6 H CA -0.393 55.696 56.048 0.069 0.000 1.207 6 H CB 1.052 30.834 29.762 0.033 0.000 1.466 6 H HN 0.337 nan 8.280 nan 0.000 0.493 7 L N 4.988 125.976 121.223 -0.391 0.000 2.409 7 L HA 0.461 4.802 4.340 0.002 0.000 0.272 7 L C -0.266 176.467 176.870 -0.228 0.000 0.980 7 L CA -0.888 53.791 54.840 -0.268 0.000 0.826 7 L CB 2.138 43.956 42.059 -0.400 0.000 1.268 7 L HN 0.510 nan 8.230 nan 0.000 0.407 8 R N 2.318 122.768 120.500 -0.083 0.000 2.216 8 R HA 0.556 4.897 4.340 0.002 0.000 0.332 8 R C -1.239 175.083 176.300 0.036 0.000 1.056 8 R CA -0.365 55.729 56.100 -0.009 0.000 0.901 8 R CB 1.054 31.390 30.300 0.060 0.000 1.039 8 R HN 0.435 nan 8.270 nan 0.000 0.456 9 V N 5.672 125.609 119.914 0.038 0.000 2.435 9 V HA 0.307 4.428 4.120 0.002 0.000 0.290 9 V C -0.329 175.678 176.094 -0.145 0.000 1.030 9 V CA -0.764 61.503 62.300 -0.056 0.000 0.881 9 V CB 1.599 33.343 31.823 -0.133 0.000 0.983 9 V HN 0.558 nan 8.190 nan 0.000 0.445 10 V N 4.743 124.472 119.914 -0.307 0.000 2.472 10 V HA 0.749 4.870 4.120 0.002 0.000 0.290 10 V C 0.114 175.934 176.094 -0.456 0.000 1.037 10 V CA 0.394 62.277 62.300 -0.696 0.000 0.908 10 V CB 2.035 33.447 31.823 -0.685 0.000 0.985 10 V HN 1.062 nan 8.190 nan 0.000 0.454 11 T N 5.583 119.859 114.554 -0.464 0.000 2.831 11 T HA 0.691 5.042 4.350 0.002 0.000 0.287 11 T C -1.492 172.997 174.700 -0.352 0.000 1.070 11 T CA -0.581 61.319 62.100 -0.333 0.000 1.010 11 T CB 1.529 70.262 68.868 -0.226 0.000 1.264 11 T HN 0.779 nan 8.240 nan 0.000 0.532 12 L N 2.109 123.138 121.223 -0.324 0.000 2.493 12 L HA 0.582 4.923 4.340 0.002 0.000 0.265 12 L C -1.369 175.330 176.870 -0.285 0.000 0.954 12 L CA -1.029 53.591 54.840 -0.367 0.000 0.844 12 L CB 1.590 43.289 42.059 -0.600 0.000 1.302 12 L HN 0.520 nan 8.230 nan 0.000 0.405 13 I N 3.626 124.053 120.570 -0.240 0.000 2.436 13 I HA 0.327 4.498 4.170 0.002 0.000 0.289 13 I C -0.085 175.890 176.117 -0.237 0.000 1.083 13 I CA 0.225 61.404 61.300 -0.202 0.000 1.372 13 I CB 0.599 38.513 38.000 -0.143 0.000 1.408 13 I HN 0.580 nan 8.210 nan 0.000 0.516 14 E N 5.463 125.524 120.200 -0.232 0.000 2.367 14 E HA 0.302 4.653 4.350 0.002 0.000 0.292 14 E C -1.126 175.322 176.600 -0.254 0.000 0.900 14 E CA -0.455 55.818 56.400 -0.212 0.000 0.807 14 E CB 0.874 30.535 29.700 -0.064 0.000 1.337 14 E HN 0.566 nan 8.360 nan 0.000 0.394 15 H N 4.726 123.489 119.070 -0.511 0.000 2.652 15 H HA 0.215 4.772 4.556 0.002 0.000 0.349 15 H C -1.648 173.195 175.328 -0.809 0.000 1.099 15 H CA -1.945 53.523 56.048 -0.967 0.000 1.417 15 H CB 1.088 30.377 29.762 -0.787 0.000 1.457 15 H HN 0.354 nan 8.280 nan 0.000 0.568 16 P HA 0.043 nan 4.420 nan 0.000 0.259 16 P C 0.145 176.862 177.300 -0.972 0.000 1.530 16 P CA 0.141 62.518 63.100 -1.204 0.000 1.022 16 P CB 0.001 30.969 31.700 -1.220 0.000 1.514 17 F N 0.094 119.679 119.950 -0.607 0.000 2.187 17 F HA 0.011 4.539 4.527 0.002 0.000 0.295 17 F C 1.220 176.748 175.800 -0.453 0.000 1.091 17 F CA 1.064 58.790 58.000 -0.457 0.000 1.308 17 F CB -0.027 38.746 39.000 -0.378 0.000 1.030 17 F HN -0.282 nan 8.300 nan 0.000 0.487 18 V N -0.174 119.530 119.914 -0.349 0.000 2.711 18 V HA 0.305 4.426 4.120 0.002 0.000 0.304 18 V C -1.015 174.814 176.094 -0.442 0.000 1.097 18 V CA -1.021 61.079 62.300 -0.334 0.000 0.906 18 V CB 1.843 33.544 31.823 -0.204 0.000 1.015 18 V HN -0.141 nan 8.190 nan 0.000 0.427 19 F N 1.653 121.266 119.950 -0.561 0.000 2.575 19 F HA 0.837 5.365 4.527 0.001 0.000 0.330 19 F C 0.657 176.162 175.800 -0.492 0.000 1.056 19 F CA -0.589 57.031 58.000 -0.633 0.000 0.964 19 F CB 2.408 40.552 39.000 -1.427 0.000 1.258 19 F HN 0.539 nan 8.300 nan 0.000 0.484 20 T N -0.690 113.874 114.554 0.018 0.000 2.908 20 T HA 0.845 5.196 4.350 0.002 0.000 0.290 20 T C -0.776 174.088 174.700 0.273 0.000 1.034 20 T CA -1.075 61.105 62.100 0.133 0.000 1.010 20 T CB 2.311 71.246 68.868 0.111 0.000 1.068 20 T HN 0.831 nan 8.240 nan 0.000 0.481 21 R N 0.386 121.075 120.500 0.315 0.000 2.888 21 R HA 0.720 5.061 4.340 0.002 0.000 0.264 21 R C -0.987 175.409 176.300 0.159 0.000 1.045 21 R CA -1.089 55.156 56.100 0.242 0.000 0.962 21 R CB 1.030 31.470 30.300 0.232 0.000 1.210 21 R HN 0.403 nan 8.270 nan 0.000 0.479 22 E N 0.818 121.086 120.200 0.114 0.000 2.392 22 E HA 0.134 4.485 4.350 0.002 0.000 0.259 22 E C -0.005 176.641 176.600 0.078 0.000 1.108 22 E CA -0.483 55.970 56.400 0.087 0.000 0.916 22 E CB 1.091 30.830 29.700 0.065 0.000 0.989 22 E HN 0.326 nan 8.360 nan 0.000 0.432 23 V N 2.575 122.531 119.914 0.070 0.000 2.924 23 V HA -0.076 4.045 4.120 0.002 0.000 0.305 23 V C 0.591 176.709 176.094 0.041 0.000 1.073 23 V CA -0.224 62.112 62.300 0.060 0.000 1.098 23 V CB 0.795 32.652 31.823 0.057 0.000 1.000 23 V HN 0.702 nan 8.190 nan 0.000 0.484 24 D N 2.070 122.490 120.400 0.033 0.000 2.372 24 D HA -0.009 4.632 4.640 0.002 0.000 0.243 24 D C 0.326 176.637 176.300 0.018 0.000 1.297 24 D CA -0.434 53.579 54.000 0.022 0.000 0.958 24 D CB 0.273 41.082 40.800 0.015 0.000 1.114 24 D HN 0.447 nan 8.370 nan 0.000 0.496 25 D N -1.559 118.848 120.400 0.012 0.000 2.358 25 D HA 0.004 4.645 4.640 0.002 0.000 0.241 25 D C 0.761 177.066 176.300 0.007 0.000 1.094 25 D CA 0.515 54.520 54.000 0.008 0.000 0.907 25 D CB 0.025 40.828 40.800 0.005 0.000 0.893 25 D HN 0.541 nan 8.370 nan 0.000 0.528 26 E N -0.672 119.535 120.200 0.011 0.000 2.541 26 E HA 0.203 4.554 4.350 0.002 0.000 0.219 26 E C 1.175 177.785 176.600 0.016 0.000 0.922 26 E CA 0.564 56.970 56.400 0.011 0.000 1.095 26 E CB 0.458 30.165 29.700 0.011 0.000 1.112 26 E HN 0.019 nan 8.360 nan 0.000 0.516 27 G N 0.873 109.685 108.800 0.021 0.000 2.130 27 G HA2 -0.206 3.755 3.960 0.002 0.000 0.216 27 G HA3 -0.206 3.755 3.960 0.002 0.000 0.216 27 G C -0.169 174.755 174.900 0.039 0.000 0.999 27 G CA 0.358 45.476 45.100 0.029 0.000 0.686 27 G HN 0.178 nan 8.290 nan 0.000 0.515 28 L N -0.850 120.394 121.223 0.036 0.000 2.332 28 L HA 0.684 5.025 4.340 0.002 0.000 0.269 28 L C 0.443 177.340 176.870 0.045 0.000 1.016 28 L CA -1.186 53.678 54.840 0.040 0.000 0.809 28 L CB 2.142 44.218 42.059 0.028 0.000 1.280 28 L HN 0.119 nan 8.230 nan 0.000 0.447 29 c N 1.995 120.626 118.600 0.051 0.000 2.955 29 c HA 0.308 4.879 4.570 0.002 0.000 0.262 29 c C -2.135 171.979 174.090 0.040 0.000 1.279 29 c CA -1.409 54.954 56.329 0.056 0.000 1.615 29 c CB -0.498 42.064 42.510 0.088 0.000 1.755 29 c HN 0.433 nan 8.230 nan 0.000 0.452 30 P HA 0.263 nan 4.420 nan 0.000 0.271 30 P C 0.506 177.802 177.300 -0.006 0.000 1.216 30 P CA 0.995 64.099 63.100 0.006 0.000 0.776 30 P CB 0.812 32.507 31.700 -0.008 0.000 0.881 31 A N 1.147 123.971 122.820 0.007 0.000 2.847 31 A HA -0.012 4.309 4.320 0.002 0.000 0.263 31 A C 0.668 178.278 177.584 0.043 0.000 1.391 31 A CA 1.198 53.238 52.037 0.006 0.000 0.866 31 A CB -2.203 16.761 19.000 -0.059 0.000 1.057 31 A HN 0.998 nan 8.150 nan 0.000 0.673 32 G N -2.271 106.581 108.800 0.086 0.000 2.663 32 G HA2 0.675 4.636 3.960 0.002 0.000 0.299 32 G HA3 0.675 4.636 3.960 0.002 0.000 0.299 32 G C -1.248 173.748 174.900 0.161 0.000 1.372 32 G CA 0.318 45.516 45.100 0.163 0.000 0.781 32 G HN 1.203 nan 8.290 nan 0.000 0.491 33 Q N -0.076 119.843 119.800 0.198 0.000 2.331 33 Q HA 0.634 4.975 4.340 0.002 0.000 0.267 33 Q C -0.717 175.399 176.000 0.193 0.000 1.006 33 Q CA -0.725 55.198 55.803 0.199 0.000 0.818 33 Q CB 1.681 30.587 28.738 0.279 0.000 1.276 33 Q HN 0.690 nan 8.270 nan 0.000 0.450 34 L N 4.959 126.282 121.223 0.165 0.000 2.490 34 L HA 0.415 4.756 4.340 0.002 0.000 0.274 34 L C -0.766 176.240 176.870 0.227 0.000 1.201 34 L CA 0.390 55.334 54.840 0.173 0.000 0.869 34 L CB 0.017 42.167 42.059 0.152 0.000 1.123 34 L HN 0.955 nan 8.230 nan 0.000 0.484 35 c N 3.866 122.600 118.600 0.223 0.000 3.171 35 c HA 0.694 5.265 4.570 0.002 0.000 0.308 35 c C -0.559 173.667 174.090 0.226 0.000 1.334 35 c CA -1.497 54.994 56.329 0.269 0.000 1.473 35 c CB 0.741 43.382 42.510 0.219 0.000 1.866 35 c HN 0.827 nan 8.230 nan 0.000 0.465 36 L N 1.306 122.681 121.223 0.253 0.000 2.331 36 L HA 0.524 4.865 4.340 0.002 0.000 0.275 36 L C -0.596 176.329 176.870 0.092 0.000 1.022 36 L CA 0.137 55.039 54.840 0.105 0.000 0.812 36 L CB 1.569 43.547 42.059 -0.135 0.000 1.257 36 L HN 0.796 nan 8.230 nan 0.000 0.435 37 D N 2.868 123.283 120.400 0.024 0.000 2.634 37 D HA 0.237 4.878 4.640 0.002 0.000 0.318 37 D C -1.924 174.225 176.300 -0.252 0.000 1.226 37 D CA -1.548 52.438 54.000 -0.024 0.000 0.899 37 D CB 0.991 41.819 40.800 0.048 0.000 1.025 37 D HN 0.168 nan 8.370 nan 0.000 0.501 38 P HA 0.086 nan 4.420 nan 0.000 0.261 38 P C -0.073 176.839 177.300 -0.647 0.000 1.268 38 P CA -0.026 62.414 63.100 -1.099 0.000 0.833 38 P CB 0.020 31.192 31.700 -0.880 0.000 1.231 39 M N -0.676 118.747 119.600 -0.294 0.000 2.632 39 M HA -0.130 4.351 4.480 0.002 0.000 0.184 39 M C -0.219 175.991 176.300 -0.149 0.000 0.976 39 M CA 1.038 56.242 55.300 -0.160 0.000 0.612 39 M CB -3.240 29.289 32.600 -0.117 0.000 1.181 39 M HN 0.175 nan 8.290 nan 0.000 0.840 40 T N 0.428 114.907 114.554 -0.125 0.000 2.942 40 T HA 0.622 4.973 4.350 0.002 0.000 0.327 40 T C 0.387 175.048 174.700 -0.064 0.000 1.360 40 T CA -0.088 61.947 62.100 -0.108 0.000 1.055 40 T CB 1.066 69.839 68.868 -0.159 0.000 1.261 40 T HN 0.557 nan 8.240 nan 0.000 0.485 41 N N 1.826 120.498 118.700 -0.046 0.000 2.234 41 N HA 0.190 4.931 4.740 0.002 0.000 0.227 41 N C -0.541 174.941 175.510 -0.047 0.000 1.151 41 N CA -0.396 52.641 53.050 -0.020 0.000 0.865 41 N CB 0.291 38.782 38.487 0.007 0.000 1.066 41 N HN 0.573 nan 8.380 nan 0.000 0.515 42 D N -0.263 120.092 120.400 -0.075 0.000 2.313 42 D HA 0.189 4.830 4.640 0.002 0.000 0.239 42 D C 0.901 177.150 176.300 -0.084 0.000 1.142 42 D CA -0.278 53.682 54.000 -0.067 0.000 0.847 42 D CB 1.482 42.246 40.800 -0.061 0.000 1.082 42 D HN 0.013 nan 8.370 nan 0.000 0.480 43 S N 2.361 118.026 115.700 -0.058 0.000 2.382 43 S HA -0.159 4.312 4.470 0.002 0.000 0.228 43 S C 1.797 176.373 174.600 -0.040 0.000 1.027 43 S CA 1.554 59.722 58.200 -0.053 0.000 0.991 43 S CB -0.055 63.133 63.200 -0.021 0.000 0.823 43 S HN 0.522 nan 8.310 nan 0.000 0.469 44 S N 1.220 116.901 115.700 -0.032 0.000 2.382 44 S HA -0.084 4.387 4.470 0.002 0.000 0.228 44 S C 1.823 176.405 174.600 -0.032 0.000 1.027 44 S CA 1.550 59.736 58.200 -0.022 0.000 0.991 44 S CB -0.410 62.780 63.200 -0.017 0.000 0.823 44 S HN 0.708 nan 8.310 nan 0.000 0.469 45 M N 1.110 120.678 119.600 -0.055 0.000 2.175 45 M HA -0.016 4.465 4.480 0.002 0.000 0.264 45 M C 1.693 177.934 176.300 -0.098 0.000 1.063 45 M CA 1.411 56.669 55.300 -0.070 0.000 1.119 45 M CB -0.226 32.322 32.600 -0.086 0.000 1.377 45 M HN 0.226 nan 8.290 nan 0.000 0.415 46 L N 0.182 121.333 121.223 -0.119 0.000 2.056 46 L HA -0.222 4.119 4.340 0.002 0.000 0.207 46 L C 2.014 178.922 176.870 0.064 0.000 1.078 46 L CA 1.074 55.850 54.840 -0.106 0.000 0.749 46 L CB -1.024 40.938 42.059 -0.163 0.000 0.901 46 L HN 0.301 nan 8.230 nan 0.000 0.433 47 D N -0.073 120.358 120.400 0.052 0.000 2.104 47 D HA -0.227 4.414 4.640 0.002 0.000 0.194 47 D C 2.234 178.574 176.300 0.066 0.000 0.994 47 D CA 1.239 55.291 54.000 0.087 0.000 0.830 47 D CB -0.121 40.705 40.800 0.043 0.000 0.959 47 D HN 0.088 nan 8.370 nan 0.000 0.452 48 R N 0.514 121.021 120.500 0.012 0.000 2.066 48 R HA 0.002 4.343 4.340 0.002 0.000 0.232 48 R C 2.384 178.666 176.300 -0.030 0.000 1.131 48 R CA 0.862 56.960 56.100 -0.004 0.000 0.955 48 R CB -0.647 29.643 30.300 -0.016 0.000 0.851 48 R HN 0.175 nan 8.270 nan 0.000 0.432 49 L N -0.712 120.457 121.223 -0.091 0.000 2.046 49 L HA -0.108 4.233 4.340 0.002 0.000 0.208 49 L C 2.069 178.795 176.870 -0.240 0.000 1.077 49 L CA 1.149 55.879 54.840 -0.183 0.000 0.747 49 L CB -0.441 41.440 42.059 -0.298 0.000 0.896 49 L HN 0.139 nan 8.230 nan 0.000 0.432 50 F N -0.264 119.635 119.950 -0.085 0.000 2.186 50 F HA -0.150 4.378 4.527 0.002 0.000 0.299 50 F C 2.733 178.406 175.800 -0.211 0.000 1.090 50 F CA 1.184 59.079 58.000 -0.174 0.000 1.307 50 F CB -0.676 38.293 39.000 -0.051 0.000 1.019 50 F HN -0.063 nan 8.300 nan 0.000 0.489 51 S N -1.147 114.608 115.700 0.093 0.000 2.423 51 S HA -0.172 4.299 4.470 0.002 0.000 0.231 51 S C 2.287 176.906 174.600 0.033 0.000 1.014 51 S CA 1.246 59.493 58.200 0.080 0.000 0.965 51 S CB -0.392 62.847 63.200 0.064 0.000 0.785 51 S HN 0.349 nan 8.310 nan 0.000 0.495 52 S N 0.943 116.634 115.700 -0.014 0.000 2.395 52 S HA 0.064 4.535 4.470 0.002 0.000 0.225 52 S C 1.769 176.346 174.600 -0.038 0.000 1.027 52 S CA 0.386 58.573 58.200 -0.021 0.000 0.965 52 S CB -0.317 62.864 63.200 -0.032 0.000 0.812 52 S HN 0.351 nan 8.310 nan 0.000 0.482 53 L N 1.937 123.094 121.223 -0.110 0.000 2.079 53 L HA -0.047 4.294 4.340 0.002 0.000 0.210 53 L C 1.344 178.175 176.870 -0.064 0.000 1.081 53 L CA 1.907 56.668 54.840 -0.132 0.000 0.752 53 L CB -0.629 41.291 42.059 -0.232 0.000 0.896 53 L HN 0.414 nan 8.230 nan 0.000 0.433 54 H N -1.206 117.917 119.070 0.088 0.000 2.567 54 H HA 0.346 4.903 4.556 0.002 0.000 0.294 54 H C 0.849 176.198 175.328 0.034 0.000 1.050 54 H CA 0.437 56.522 56.048 0.061 0.000 1.168 54 H CB -0.598 29.198 29.762 0.056 0.000 1.422 54 H HN 0.405 nan 8.280 nan 0.000 0.562 55 S N -0.190 115.578 115.700 0.114 0.000 2.767 55 S HA 0.242 4.712 4.470 0.002 0.000 0.300 55 S C 1.305 175.936 174.600 0.051 0.000 1.123 55 S CA -0.267 57.975 58.200 0.071 0.000 0.992 55 S CB 1.767 64.994 63.200 0.045 0.000 1.138 55 S HN 0.178 nan 8.310 nan 0.000 0.550 56 S N -0.062 115.659 115.700 0.035 0.000 2.650 56 S HA 0.190 4.661 4.470 0.002 0.000 0.219 56 S C 0.391 175.001 174.600 0.018 0.000 0.960 56 S CA -0.179 58.037 58.200 0.025 0.000 0.925 56 S CB -0.822 62.389 63.200 0.019 0.000 0.775 56 S HN 0.715 nan 8.310 nan 0.000 0.525 57 N N 1.927 120.636 118.700 0.016 0.000 2.697 57 N HA 0.126 4.867 4.740 0.002 0.000 0.253 57 N C -1.875 173.637 175.510 0.003 0.000 1.604 57 N CA -0.212 52.842 53.050 0.007 0.000 0.772 57 N CB 0.718 39.208 38.487 0.004 0.000 1.267 57 N HN 0.194 nan 8.380 nan 0.000 0.510 58 D N 0.752 121.154 120.400 0.004 0.000 2.382 58 D HA 0.036 4.677 4.640 0.002 0.000 0.259 58 D C 0.682 176.971 176.300 -0.018 0.000 1.224 58 D CA 0.461 54.457 54.000 -0.005 0.000 0.894 58 D CB 0.653 41.454 40.800 0.002 0.000 1.127 58 D HN 0.422 nan 8.370 nan 0.000 0.487 59 T N 0.241 114.778 114.554 -0.028 0.000 3.252 59 T HA 0.197 4.548 4.350 0.002 0.000 0.286 59 T C 0.449 175.115 174.700 -0.057 0.000 1.013 59 T CA -0.537 61.540 62.100 -0.039 0.000 0.914 59 T CB -0.333 68.515 68.868 -0.033 0.000 1.131 59 T HN 0.082 nan 8.240 nan 0.000 0.529 60 V N 3.608 123.488 119.914 -0.056 0.000 2.599 60 V HA 0.213 4.334 4.120 0.002 0.000 0.300 60 V C -2.006 174.004 176.094 -0.140 0.000 1.034 60 V CA -1.436 60.826 62.300 -0.063 0.000 1.115 60 V CB 0.273 32.073 31.823 -0.040 0.000 0.934 60 V HN 0.331 nan 8.190 nan 0.000 0.485 61 P HA 0.014 nan 4.420 nan 0.000 0.261 61 P C 1.140 178.194 177.300 -0.411 0.000 1.183 61 P CA 0.247 63.060 63.100 -0.478 0.000 0.761 61 P CB 0.243 31.369 31.700 -0.956 0.000 0.785 62 I N 3.234 123.659 120.570 -0.241 0.000 2.454 62 I HA -0.248 3.923 4.170 0.002 0.000 0.254 62 I C 1.576 177.633 176.117 -0.100 0.000 1.156 62 I CA 1.228 62.452 61.300 -0.127 0.000 1.433 62 I CB -0.773 37.179 38.000 -0.080 0.000 1.082 62 I HN 0.273 nan 8.210 nan 0.000 0.432 63 K N 0.735 121.030 120.400 -0.175 0.000 2.442 63 K HA -0.097 4.224 4.320 0.002 0.000 0.198 63 K C 1.343 178.004 176.600 0.102 0.000 1.042 63 K CA 1.169 57.417 56.287 -0.065 0.000 0.958 63 K CB -0.440 32.004 32.500 -0.093 0.000 0.766 63 K HN 0.293 nan 8.250 nan 0.000 0.474 64 F N 2.101 122.039 119.950 -0.019 0.000 2.664 64 F HA 0.199 4.727 4.527 0.001 0.000 0.296 64 F C 0.450 176.244 175.800 -0.009 0.000 1.125 64 F CA -0.243 57.742 58.000 -0.025 0.000 1.444 64 F CB -0.197 38.765 39.000 -0.064 0.000 1.114 64 F HN -0.148 nan 8.300 nan 0.000 0.576 65 K N 1.836 122.335 120.400 0.165 0.000 2.297 65 K HA 0.283 4.604 4.320 0.002 0.000 0.286 65 K C 0.073 176.741 176.600 0.114 0.000 1.053 65 K CA -0.251 56.107 56.287 0.119 0.000 0.940 65 K CB 0.982 33.528 32.500 0.076 0.000 1.019 65 K HN -0.219 nan 8.250 nan 0.000 0.475 66 K N 1.341 121.816 120.400 0.125 0.000 2.444 66 K HA 0.436 4.757 4.320 0.002 0.000 0.252 66 K C -0.931 175.754 176.600 0.142 0.000 0.993 66 K CA -0.738 55.625 56.287 0.126 0.000 0.847 66 K CB 1.902 34.476 32.500 0.123 0.000 1.340 66 K HN 0.558 nan 8.250 nan 0.000 0.446 67 c N 1.090 119.785 118.600 0.159 0.000 2.322 67 c HA 0.485 5.056 4.570 0.002 0.000 0.324 67 c C 0.332 174.570 174.090 0.246 0.000 1.284 67 c CA -0.792 55.651 56.329 0.189 0.000 1.606 67 c CB 0.134 42.749 42.510 0.174 0.000 2.251 67 c HN 0.630 nan 8.230 nan 0.000 0.502 68 c N 3.501 122.235 118.600 0.223 0.000 2.358 68 c HA 0.863 5.434 4.570 0.002 0.000 0.342 68 c C -0.372 173.873 174.090 0.259 0.000 1.234 68 c CA -0.300 56.134 56.329 0.174 0.000 1.969 68 c CB -0.152 42.422 42.510 0.105 0.000 2.346 68 c HN 0.925 nan 8.230 nan 0.000 0.525 69 Y N 0.254 120.589 120.300 0.058 0.000 2.638 69 Y HA 0.902 5.453 4.550 0.001 0.000 0.335 69 Y C -0.120 175.679 175.900 -0.169 0.000 1.155 69 Y CA -0.167 57.936 58.100 0.005 0.000 1.046 69 Y CB 1.055 39.561 38.460 0.075 0.000 1.303 69 Y HN 1.202 nan 8.280 nan 0.000 0.460 70 G N -0.130 108.363 108.800 -0.511 0.000 2.347 70 G HA2 -0.128 3.833 3.960 0.002 0.000 0.341 70 G HA3 -0.128 3.833 3.960 0.002 0.000 0.341 70 G C -0.715 173.346 174.900 -1.400 0.000 1.287 70 G CA -0.370 43.848 45.100 -1.471 0.000 0.984 70 G HN 1.188 nan 8.290 nan 0.000 0.526 71 Y N -0.241 119.026 120.300 -1.722 0.000 2.114 71 Y HA -0.233 4.318 4.550 0.002 0.000 0.282 71 Y C 3.059 178.740 175.900 -0.366 0.000 1.165 71 Y CA 3.053 60.619 58.100 -0.889 0.000 1.148 71 Y CB -0.212 37.887 38.460 -0.603 0.000 0.972 71 Y HN 0.548 nan 8.280 nan 0.000 0.504 72 C N -0.018 119.317 119.300 0.057 0.000 2.448 72 C HA -0.085 4.375 4.460 0.002 0.000 0.280 72 C C 2.508 177.454 174.990 -0.075 0.000 1.398 72 C CA 0.165 59.196 59.018 0.023 0.000 1.774 72 C CB -1.202 26.544 27.740 0.011 0.000 1.888 72 C HN 0.593 nan 8.230 nan 0.000 0.519 73 I N 1.207 121.715 120.570 -0.104 0.000 2.333 73 I HA -0.079 4.092 4.170 0.002 0.000 0.246 73 I C 2.069 178.201 176.117 0.026 0.000 1.106 73 I CA 1.582 62.860 61.300 -0.037 0.000 1.411 73 I CB -1.452 36.549 38.000 0.001 0.000 1.082 73 I HN 0.275 nan 8.210 nan 0.000 0.420 74 D N 0.945 121.368 120.400 0.037 0.000 2.117 74 D HA -0.174 4.467 4.640 0.002 0.000 0.197 74 D C 2.170 178.539 176.300 0.116 0.000 0.987 74 D CA 0.972 55.051 54.000 0.132 0.000 0.829 74 D CB -0.247 40.678 40.800 0.208 0.000 0.961 74 D HN 0.178 nan 8.370 nan 0.000 0.460 75 L N 0.452 121.681 121.223 0.010 0.000 2.027 75 L HA -0.064 4.277 4.340 0.002 0.000 0.206 75 L C 2.058 178.979 176.870 0.085 0.000 1.074 75 L CA 1.252 56.127 54.840 0.059 0.000 0.745 75 L CB -0.760 41.248 42.059 -0.086 0.000 0.898 75 L HN 0.018 nan 8.230 nan 0.000 0.433 76 L N -0.216 121.000 121.223 -0.011 0.000 2.042 76 L HA -0.181 4.160 4.340 0.002 0.000 0.210 76 L C 2.403 179.241 176.870 -0.054 0.000 1.076 76 L CA 1.818 56.612 54.840 -0.076 0.000 0.749 76 L CB -0.921 40.988 42.059 -0.250 0.000 0.893 76 L HN 0.355 nan 8.230 nan 0.000 0.432 77 E N -0.614 119.606 120.200 0.034 0.000 2.153 77 E HA -0.270 4.081 4.350 0.002 0.000 0.194 77 E C 2.107 178.730 176.600 0.037 0.000 0.988 77 E CA 1.261 57.728 56.400 0.111 0.000 0.811 77 E CB -0.164 29.627 29.700 0.152 0.000 0.746 77 E HN 0.611 nan 8.360 nan 0.000 0.466 78 Q N 0.836 120.662 119.800 0.044 0.000 2.123 78 Q HA -0.013 4.328 4.340 0.002 0.000 0.199 78 Q C 2.203 178.231 176.000 0.046 0.000 0.966 78 Q CA 0.806 56.597 55.803 -0.020 0.000 0.845 78 Q CB -0.194 28.456 28.738 -0.147 0.000 0.907 78 Q HN 0.241 nan 8.270 nan 0.000 0.439 79 L N -0.200 121.101 121.223 0.130 0.000 2.083 79 L HA -0.122 4.218 4.340 0.002 0.000 0.209 79 L C 2.350 179.106 176.870 -0.190 0.000 1.083 79 L CA 1.046 55.978 54.840 0.153 0.000 0.752 79 L CB -0.674 41.543 42.059 0.263 0.000 0.899 79 L HN 0.309 nan 8.230 nan 0.000 0.433 80 A N -0.339 122.179 122.820 -0.503 0.000 1.933 80 A HA -0.250 4.071 4.320 0.002 0.000 0.218 80 A C 2.278 179.532 177.584 -0.550 0.000 1.175 80 A CA 1.816 53.150 52.037 -1.171 0.000 0.628 80 A CB -0.437 18.217 19.000 -0.577 0.000 0.814 80 A HN 0.485 nan 8.150 nan 0.000 0.444 81 E N -0.310 119.745 120.200 -0.241 0.000 2.047 81 E HA -0.210 4.141 4.350 0.002 0.000 0.191 81 E C 1.131 177.676 176.600 -0.091 0.000 0.987 81 E CA 1.306 57.627 56.400 -0.131 0.000 0.799 81 E CB -0.102 29.549 29.700 -0.082 0.000 0.752 81 E HN 0.507 nan 8.360 nan 0.000 0.449 82 D N -0.107 120.265 120.400 -0.047 0.000 2.183 82 D HA -0.098 4.542 4.640 0.002 0.000 0.203 82 D C 1.762 178.077 176.300 0.024 0.000 0.969 82 D CA 0.833 54.844 54.000 0.017 0.000 0.842 82 D CB 0.045 40.910 40.800 0.109 0.000 0.957 82 D HN 0.281 nan 8.370 nan 0.000 0.484 83 M N -0.243 119.366 119.600 0.016 0.000 2.541 83 M HA 0.007 4.488 4.480 0.002 0.000 0.252 83 M C 0.175 176.534 176.300 0.099 0.000 1.125 83 M CA 0.287 55.658 55.300 0.118 0.000 1.091 83 M CB -0.654 32.160 32.600 0.357 0.000 1.420 83 M HN -0.090 nan 8.290 nan 0.000 0.486 84 N N 1.720 120.406 118.700 -0.023 0.000 2.746 84 N HA -0.196 4.545 4.740 0.002 0.000 0.250 84 N C -1.287 174.280 175.510 0.095 0.000 1.055 84 N CA 0.295 53.345 53.050 -0.001 0.000 0.699 84 N CB -1.273 37.236 38.487 0.038 0.000 0.919 84 N HN 0.408 nan 8.380 nan 0.000 0.548 85 F N -0.977 119.013 119.950 0.068 0.000 2.561 85 F HA 0.777 5.305 4.527 0.002 0.000 0.321 85 F C 0.042 175.894 175.800 0.087 0.000 1.065 85 F CA -1.417 56.623 58.000 0.068 0.000 0.934 85 F CB 1.072 40.106 39.000 0.056 0.000 1.215 85 F HN 0.034 nan 8.300 nan 0.000 0.471 86 D N 1.109 121.688 120.400 0.299 0.000 2.340 86 D HA 0.642 5.283 4.640 0.002 0.000 0.243 86 D C -0.987 175.391 176.300 0.130 0.000 0.988 86 D CA -0.502 53.585 54.000 0.145 0.000 0.959 86 D CB 1.955 42.771 40.800 0.026 0.000 1.226 86 D HN 0.621 nan 8.370 nan 0.000 0.509 87 F N -2.298 117.615 119.950 -0.061 0.000 2.626 87 F HA 0.612 5.140 4.527 0.001 0.000 0.311 87 F C -1.363 174.339 175.800 -0.163 0.000 1.088 87 F CA -1.118 56.745 58.000 -0.229 0.000 0.949 87 F CB 1.626 40.650 39.000 0.040 0.000 1.322 87 F HN -0.016 nan 8.300 nan 0.000 0.461 88 D N 2.154 122.511 120.400 -0.072 0.000 2.185 88 D HA 0.525 5.166 4.640 0.002 0.000 0.247 88 D C -1.432 174.870 176.300 0.003 0.000 1.027 88 D CA -0.148 53.692 54.000 -0.266 0.000 0.861 88 D CB 2.591 42.756 40.800 -1.059 0.000 1.202 88 D HN 0.619 nan 8.370 nan 0.000 0.453 89 L N 3.445 124.795 121.223 0.211 0.000 2.362 89 L HA 0.495 4.836 4.340 0.002 0.000 0.275 89 L C -1.514 175.647 176.870 0.486 0.000 0.998 89 L CA -0.675 54.360 54.840 0.325 0.000 0.820 89 L CB 1.142 43.417 42.059 0.359 0.000 1.270 89 L HN 0.405 nan 8.230 nan 0.000 0.415 90 Y N 2.764 123.201 120.300 0.228 0.000 2.609 90 Y HA 0.772 5.323 4.550 0.002 0.000 0.342 90 Y C -1.198 174.736 175.900 0.057 0.000 1.058 90 Y CA -1.512 56.708 58.100 0.201 0.000 1.055 90 Y CB 1.041 39.656 38.460 0.257 0.000 1.292 90 Y HN 0.415 nan 8.280 nan 0.000 0.476 91 I N 3.155 123.716 120.570 -0.016 0.000 2.331 91 I HA 0.264 4.435 4.170 0.002 0.000 0.292 91 I C -0.026 176.021 176.117 -0.117 0.000 0.998 91 I CA -1.228 59.984 61.300 -0.146 0.000 1.267 91 I CB 1.638 39.602 38.000 -0.061 0.000 1.386 91 I HN 0.632 nan 8.210 nan 0.000 0.476 92 V N 7.249 127.014 119.914 -0.248 0.000 2.644 92 V HA -0.037 4.084 4.120 0.002 0.000 0.305 92 V C 1.470 177.539 176.094 -0.042 0.000 1.053 92 V CA 1.023 63.243 62.300 -0.133 0.000 1.186 92 V CB 1.055 32.749 31.823 -0.216 0.000 0.895 92 V HN 1.027 nan 8.190 nan 0.000 0.490 93 G N 4.749 113.569 108.800 0.034 0.000 2.418 93 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 93 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 93 G C 0.923 175.808 174.900 -0.025 0.000 1.158 93 G CA 0.882 45.981 45.100 -0.001 0.000 0.771 93 G HN 0.988 nan 8.290 nan 0.000 0.545 94 D N -0.684 119.703 120.400 -0.022 0.000 2.340 94 D HA 0.198 4.839 4.640 0.002 0.000 0.220 94 D C 1.768 178.040 176.300 -0.047 0.000 1.039 94 D CA 0.679 54.666 54.000 -0.021 0.000 0.866 94 D CB -0.615 40.189 40.800 0.006 0.000 0.913 94 D HN 0.503 nan 8.370 nan 0.000 0.523 95 G N 0.059 108.805 108.800 -0.090 0.000 2.155 95 G HA2 -0.277 3.684 3.960 0.002 0.000 0.257 95 G HA3 -0.277 3.684 3.960 0.002 0.000 0.257 95 G C 0.075 174.865 174.900 -0.184 0.000 0.983 95 G CA 0.399 45.416 45.100 -0.139 0.000 0.676 95 G HN 0.380 nan 8.290 nan 0.000 0.528 96 K N -0.975 119.336 120.400 -0.148 0.000 2.208 96 K HA 0.594 4.915 4.320 0.002 0.000 0.247 96 K C 0.748 177.251 176.600 -0.162 0.000 0.953 96 K CA -1.043 55.184 56.287 -0.101 0.000 0.837 96 K CB 1.015 33.537 32.500 0.036 0.000 1.131 96 K HN 0.061 nan 8.250 nan 0.000 0.431 97 Y N 0.605 120.907 120.300 0.002 0.000 2.163 97 Y HA 0.021 4.572 4.550 0.001 0.000 0.288 97 Y C 1.340 177.312 175.900 0.120 0.000 1.136 97 Y CA 1.476 59.571 58.100 -0.008 0.000 1.147 97 Y CB 0.259 38.779 38.460 0.101 0.000 0.987 97 Y HN 0.820 nan 8.280 nan 0.000 0.509 98 G N -1.027 108.009 108.800 0.394 0.000 2.397 98 G HA2 0.477 4.438 3.960 0.002 0.000 0.453 98 G HA3 0.477 4.438 3.960 0.002 0.000 0.453 98 G C -1.720 173.515 174.900 0.559 0.000 1.579 98 G CA -0.593 44.773 45.100 0.443 0.000 0.906 98 G HN 0.463 nan 8.290 nan 0.000 0.675 99 A N 2.079 125.175 122.820 0.460 0.000 2.566 99 A HA 0.849 5.170 4.320 0.002 0.000 0.292 99 A C -0.997 176.496 177.584 -0.151 0.000 1.112 99 A CA -0.627 51.554 52.037 0.240 0.000 0.707 99 A CB 1.480 20.562 19.000 0.137 0.000 1.302 99 A HN 1.759 nan 8.150 nan 0.000 0.409 100 W N 2.202 123.012 121.300 -0.817 0.000 2.387 100 W HA 0.513 5.174 4.660 0.001 0.000 0.310 100 W C -1.330 174.887 176.519 -0.503 0.000 1.181 100 W CA -0.088 56.675 57.345 -0.970 0.000 1.333 100 W CB 0.780 29.580 29.460 -1.100 0.000 1.286 100 W HN 0.460 nan 8.180 nan 0.000 0.455 101 K N 5.989 125.851 120.400 -0.897 0.000 2.535 101 K HA 0.115 4.436 4.320 0.002 0.000 0.250 101 K C -0.038 175.996 176.600 -0.944 0.000 0.948 101 K CA -0.764 55.114 56.287 -0.681 0.000 0.796 101 K CB 1.295 33.561 32.500 -0.389 0.000 1.216 101 K HN 0.587 nan 8.250 nan 0.000 0.432 102 N N 1.337 119.656 118.700 -0.636 0.000 2.727 102 N HA -0.213 4.528 4.740 0.002 0.000 0.249 102 N C 0.589 175.762 175.510 -0.562 0.000 1.048 102 N CA 1.472 54.242 53.050 -0.466 0.000 0.714 102 N CB -1.004 37.328 38.487 -0.257 0.000 0.959 102 N HN 1.086 nan 8.380 nan 0.000 0.544 103 G N -0.756 107.522 108.800 -0.870 0.000 2.148 103 G HA2 -0.323 3.638 3.960 0.002 0.000 0.254 103 G HA3 -0.323 3.638 3.960 0.002 0.000 0.254 103 G C -0.137 174.152 174.900 -1.020 0.000 0.981 103 G CA 1.387 46.021 45.100 -0.777 0.000 0.670 103 G HN 1.244 nan 8.290 nan 0.000 0.528 104 H N -4.583 113.672 119.070 -1.359 0.000 2.981 104 H HA 0.623 5.179 4.556 0.001 0.000 0.327 104 H C -0.898 174.107 175.328 -0.537 0.000 1.342 104 H CA -1.852 53.757 56.048 -0.732 0.000 1.123 104 H CB 0.288 29.906 29.762 -0.240 0.000 1.851 104 H HN 0.156 nan 8.280 nan 0.000 0.531 105 W N 1.801 123.198 121.300 0.161 0.000 2.315 105 W HA 0.459 5.120 4.660 0.002 0.000 0.316 105 W C 0.446 177.099 176.519 0.223 0.000 1.211 105 W CA 0.105 57.586 57.345 0.226 0.000 1.201 105 W CB 1.764 31.408 29.460 0.306 0.000 1.184 105 W HN 0.856 nan 8.180 nan 0.000 0.544 106 T N 0.466 115.256 114.554 0.394 0.000 2.880 106 T HA 0.785 5.136 4.350 0.002 0.000 0.279 106 T C 0.970 175.830 174.700 0.268 0.000 0.990 106 T CA 0.111 62.383 62.100 0.288 0.000 0.938 106 T CB 0.904 69.872 68.868 0.166 0.000 1.206 106 T HN 1.111 nan 8.240 nan 0.000 0.573 107 G N 0.169 109.062 108.800 0.154 0.000 2.574 107 G HA2 -0.248 3.713 3.960 0.002 0.000 0.282 107 G HA3 -0.248 3.713 3.960 0.002 0.000 0.282 107 G C 0.751 175.670 174.900 0.031 0.000 1.257 107 G CA 0.310 45.453 45.100 0.071 0.000 0.956 107 G HN 0.972 nan 8.290 nan 0.000 0.560 108 L N -0.031 121.138 121.223 -0.089 0.000 2.042 108 L HA -0.129 4.212 4.340 0.002 0.000 0.210 108 L C 3.223 180.079 176.870 -0.024 0.000 1.076 108 L CA 1.674 56.394 54.840 -0.200 0.000 0.749 108 L CB -1.026 40.642 42.059 -0.651 0.000 0.893 108 L HN 0.436 nan 8.230 nan 0.000 0.432 109 V N 0.469 120.460 119.914 0.129 0.000 2.332 109 V HA -0.241 3.880 4.120 0.002 0.000 0.248 109 V C 2.659 178.817 176.094 0.107 0.000 1.055 109 V CA 2.103 64.475 62.300 0.121 0.000 1.038 109 V CB -1.444 30.414 31.823 0.058 0.000 0.651 109 V HN 0.585 nan 8.190 nan 0.000 0.450 110 G N -0.449 108.482 108.800 0.219 0.000 2.418 110 G HA2 -0.240 3.721 3.960 0.002 0.000 0.217 110 G HA3 -0.240 3.721 3.960 0.002 0.000 0.217 110 G C 1.216 176.194 174.900 0.130 0.000 1.158 110 G CA 1.007 46.247 45.100 0.232 0.000 0.771 110 G HN 0.505 nan 8.290 nan 0.000 0.545 111 D N 0.291 120.749 120.400 0.097 0.000 2.178 111 D HA -0.017 4.624 4.640 0.002 0.000 0.202 111 D C 2.619 178.957 176.300 0.065 0.000 0.974 111 D CA 0.290 54.344 54.000 0.090 0.000 0.841 111 D CB -0.142 40.735 40.800 0.128 0.000 0.953 111 D HN 0.292 nan 8.370 nan 0.000 0.478 112 L N -0.015 121.228 121.223 0.034 0.000 2.056 112 L HA -0.099 4.241 4.340 0.002 0.000 0.207 112 L C 2.375 179.247 176.870 0.003 0.000 1.078 112 L CA 0.685 55.527 54.840 0.002 0.000 0.749 112 L CB -0.260 41.779 42.059 -0.034 0.000 0.901 112 L HN 0.049 nan 8.230 nan 0.000 0.433 113 L N -0.609 120.626 121.223 0.019 0.000 2.217 113 L HA -0.120 4.221 4.340 0.002 0.000 0.211 113 L C 2.611 179.513 176.870 0.053 0.000 1.107 113 L CA 1.227 56.088 54.840 0.034 0.000 0.783 113 L CB -0.391 41.714 42.059 0.077 0.000 0.919 113 L HN 0.362 nan 8.230 nan 0.000 0.442 114 S N -1.048 114.688 115.700 0.060 0.000 2.558 114 S HA 0.126 4.596 4.470 0.002 0.000 0.217 114 S C 1.594 176.214 174.600 0.033 0.000 0.975 114 S CA 0.404 58.633 58.200 0.048 0.000 0.912 114 S CB 0.416 63.643 63.200 0.046 0.000 0.776 114 S HN 0.513 nan 8.310 nan 0.000 0.526 115 G N 0.534 109.353 108.800 0.031 0.000 2.179 115 G HA2 -0.311 3.650 3.960 0.002 0.000 0.260 115 G HA3 -0.311 3.650 3.960 0.002 0.000 0.260 115 G C 0.786 175.706 174.900 0.034 0.000 0.977 115 G CA 0.619 45.735 45.100 0.026 0.000 0.641 115 G HN 0.520 nan 8.290 nan 0.000 0.533 116 T N 0.110 114.691 114.554 0.045 0.000 2.867 116 T HA 0.377 4.728 4.350 0.002 0.000 0.268 116 T C 1.346 176.109 174.700 0.106 0.000 1.057 116 T CA 2.019 64.147 62.100 0.046 0.000 1.136 116 T CB 0.019 68.916 68.868 0.048 0.000 0.874 116 T HN 1.554 nan 8.240 nan 0.000 0.466 117 A N 0.555 123.460 122.820 0.141 0.000 2.374 117 A HA 0.642 4.963 4.320 0.002 0.000 0.317 117 A C 0.328 177.944 177.584 0.054 0.000 1.094 117 A CA -0.807 51.329 52.037 0.165 0.000 0.765 117 A CB 0.967 20.065 19.000 0.164 0.000 1.268 117 A HN 0.256 nan 8.150 nan 0.000 0.438 118 N N -0.095 118.615 118.700 0.017 0.000 2.405 118 N HA 0.248 4.989 4.740 0.002 0.000 0.175 118 N C -0.037 175.428 175.510 -0.075 0.000 1.051 118 N CA 0.628 53.654 53.050 -0.040 0.000 0.899 118 N CB 0.314 38.758 38.487 -0.072 0.000 1.000 118 N HN 0.705 nan 8.380 nan 0.000 0.451 119 M N 0.017 119.571 119.600 -0.076 0.000 2.471 119 M HA 0.502 4.983 4.480 0.002 0.000 0.284 119 M C -2.215 174.035 176.300 -0.083 0.000 1.203 119 M CA -0.619 54.627 55.300 -0.089 0.000 0.915 119 M CB 1.964 34.472 32.600 -0.152 0.000 1.734 119 M HN -0.127 nan 8.290 nan 0.000 0.485 120 A N 3.344 126.140 122.820 -0.041 0.000 2.318 120 A HA 0.789 5.110 4.320 0.002 0.000 0.317 120 A C -1.567 176.017 177.584 -0.000 0.000 1.159 120 A CA -0.574 51.412 52.037 -0.085 0.000 0.799 120 A CB 1.253 20.174 19.000 -0.130 0.000 1.194 120 A HN 0.592 nan 8.150 nan 0.000 0.479 121 V N 2.482 122.351 119.914 -0.075 0.000 2.409 121 V HA 0.805 4.926 4.120 0.002 0.000 0.290 121 V C 0.155 176.212 176.094 -0.061 0.000 1.017 121 V CA 0.210 62.498 62.300 -0.020 0.000 0.841 121 V CB 0.912 32.684 31.823 -0.085 0.000 1.003 121 V HN 1.232 nan 8.190 nan 0.000 0.426 122 T N 2.125 116.691 114.554 0.019 0.000 2.674 122 T HA 0.186 4.537 4.350 0.002 0.000 0.298 122 T C -0.480 174.169 174.700 -0.085 0.000 1.775 122 T CA 0.227 62.298 62.100 -0.049 0.000 0.960 122 T CB 1.192 69.971 68.868 -0.147 0.000 1.976 122 T HN 0.734 nan 8.240 nan 0.000 0.459 123 S N 2.162 117.626 115.700 -0.393 0.000 4.120 123 S HA 0.397 4.868 4.470 0.002 0.000 0.215 123 S C -0.542 173.465 174.600 -0.987 0.000 1.347 123 S CA -0.518 56.920 58.200 -1.270 0.000 0.889 123 S CB -1.098 61.239 63.200 -1.438 0.000 1.585 123 S HN 0.480 nan 8.310 nan 0.000 0.447 124 F N 2.873 122.422 119.950 -0.669 0.000 2.361 124 F HA 0.502 5.030 4.527 0.001 0.000 0.364 124 F C 0.013 175.693 175.800 -0.200 0.000 1.117 124 F CA -1.786 56.075 58.000 -0.231 0.000 1.071 124 F CB 0.889 39.940 39.000 0.085 0.000 1.188 124 F HN 0.290 nan 8.300 nan 0.000 0.464 125 S N 6.767 122.400 115.700 -0.112 0.000 2.548 125 S HA 0.438 4.909 4.470 0.002 0.000 0.277 125 S C 0.233 174.452 174.600 -0.636 0.000 1.315 125 S CA -0.485 57.580 58.200 -0.226 0.000 1.050 125 S CB 0.548 63.653 63.200 -0.158 0.000 0.918 125 S HN 0.455 nan 8.310 nan 0.000 0.497 126 I N 4.565 124.633 120.570 -0.837 0.000 2.379 126 I HA 0.181 4.352 4.170 0.002 0.000 0.290 126 I C 0.232 175.968 176.117 -0.635 0.000 1.063 126 I CA -0.333 60.182 61.300 -1.309 0.000 1.351 126 I CB -0.072 37.312 38.000 -1.027 0.000 1.410 126 I HN 0.643 nan 8.210 nan 0.000 0.505 127 N N 2.533 120.959 118.700 -0.456 0.000 2.629 127 N HA 0.339 5.080 4.740 0.002 0.000 0.279 127 N C 0.179 175.637 175.510 -0.087 0.000 1.344 127 N CA -0.888 52.050 53.050 -0.187 0.000 0.789 127 N CB 0.815 39.258 38.487 -0.074 0.000 1.508 127 N HN 0.238 nan 8.380 nan 0.000 0.516 128 T N -0.328 114.209 114.554 -0.029 0.000 2.777 128 T HA -0.029 4.322 4.350 0.002 0.000 0.266 128 T C 1.729 176.454 174.700 0.043 0.000 1.040 128 T CA 1.924 64.024 62.100 -0.001 0.000 1.141 128 T CB -0.633 68.235 68.868 0.001 0.000 0.868 128 T HN 0.690 nan 8.240 nan 0.000 0.444 129 A N 1.915 124.790 122.820 0.092 0.000 1.877 129 A HA -0.135 4.185 4.320 0.002 0.000 0.216 129 A C 2.371 180.048 177.584 0.155 0.000 1.186 129 A CA 1.504 53.647 52.037 0.177 0.000 0.620 129 A CB -0.491 18.690 19.000 0.302 0.000 0.822 129 A HN 0.422 nan 8.150 nan 0.000 0.443 130 R N -0.294 120.260 120.500 0.089 0.000 2.115 130 R HA -0.028 4.313 4.340 0.002 0.000 0.230 130 R C 2.276 178.569 176.300 -0.010 0.000 1.111 130 R CA 1.317 57.355 56.100 -0.104 0.000 0.976 130 R CB -0.332 29.996 30.300 0.047 0.000 0.870 130 R HN 0.453 nan 8.270 nan 0.000 0.445 131 S N 0.932 116.707 115.700 0.124 0.000 2.469 131 S HA -0.084 4.387 4.470 0.002 0.000 0.238 131 S C 1.484 176.091 174.600 0.012 0.000 0.998 131 S CA 0.871 59.142 58.200 0.117 0.000 0.957 131 S CB -0.019 63.233 63.200 0.086 0.000 0.764 131 S HN 0.273 nan 8.310 nan 0.000 0.514 132 Q N 0.386 120.181 119.800 -0.008 0.000 2.432 132 Q HA 0.092 4.433 4.340 0.002 0.000 0.205 132 Q C 2.022 177.992 176.000 -0.050 0.000 0.945 132 Q CA 0.718 56.510 55.803 -0.018 0.000 0.924 132 Q CB -0.175 28.565 28.738 0.004 0.000 1.016 132 Q HN 0.684 nan 8.270 nan 0.000 0.503 133 V N -3.367 116.474 119.914 -0.121 0.000 3.539 133 V HA 0.336 4.457 4.120 0.002 0.000 0.262 133 V C 0.872 176.837 176.094 -0.215 0.000 1.381 133 V CA -0.168 62.034 62.300 -0.164 0.000 1.060 133 V CB 0.089 31.771 31.823 -0.236 0.000 0.842 133 V HN 0.141 nan 8.190 nan 0.000 0.445 134 I N -2.110 118.287 120.570 -0.287 0.000 3.002 134 I HA 0.775 4.946 4.170 0.002 0.000 0.310 134 I C -1.230 174.673 176.117 -0.356 0.000 1.087 134 I CA -0.807 60.290 61.300 -0.337 0.000 1.017 134 I CB 1.893 39.612 38.000 -0.469 0.000 1.226 134 I HN -0.202 nan 8.210 nan 0.000 0.443 135 D N 2.084 122.289 120.400 -0.324 0.000 2.264 135 D HA 0.534 5.175 4.640 0.002 0.000 0.249 135 D C -1.245 174.795 176.300 -0.434 0.000 1.070 135 D CA 0.484 54.340 54.000 -0.240 0.000 0.912 135 D CB 1.150 41.871 40.800 -0.132 0.000 1.193 135 D HN 0.305 nan 8.370 nan 0.000 0.427 136 F N 0.058 119.956 119.950 -0.087 0.000 2.532 136 F HA 0.286 4.814 4.527 0.002 0.000 0.321 136 F C 1.104 176.885 175.800 -0.032 0.000 1.089 136 F CA -0.900 57.051 58.000 -0.081 0.000 0.926 136 F CB 1.495 40.410 39.000 -0.140 0.000 1.168 136 F HN 0.136 nan 8.300 nan 0.000 0.459 137 T N -1.021 113.664 114.554 0.218 0.000 2.698 137 T HA 0.253 4.604 4.350 0.002 0.000 0.295 137 T C 0.464 175.248 174.700 0.140 0.000 1.007 137 T CA -0.877 61.318 62.100 0.158 0.000 0.980 137 T CB 0.446 69.420 68.868 0.177 0.000 1.036 137 T HN 0.492 nan 8.240 nan 0.000 0.526 138 S N 3.090 118.853 115.700 0.105 0.000 2.558 138 S HA 0.202 4.672 4.470 0.002 0.000 0.287 138 S C -1.981 172.682 174.600 0.105 0.000 1.321 138 S CA -0.684 57.562 58.200 0.078 0.000 1.048 138 S CB -0.223 63.020 63.200 0.072 0.000 0.844 138 S HN 0.705 nan 8.310 nan 0.000 0.512 139 P HA 0.155 nan 4.420 nan 0.000 0.275 139 P C 0.013 177.380 177.300 0.113 0.000 1.228 139 P CA -0.340 62.747 63.100 -0.021 0.000 0.786 139 P CB 0.328 31.952 31.700 -0.127 0.000 0.927 140 F N 0.045 120.113 119.950 0.196 0.000 2.695 140 F HA 0.570 5.098 4.527 0.001 0.000 0.303 140 F C -0.172 175.850 175.800 0.370 0.000 1.091 140 F CA -0.628 57.545 58.000 0.289 0.000 1.300 140 F CB 0.078 39.304 39.000 0.376 0.000 1.071 140 F HN 0.067 nan 8.300 nan 0.000 0.578 141 F N 0.009 119.809 119.950 -0.251 0.000 2.713 141 F HA 0.591 5.119 4.527 0.001 0.000 0.311 141 F C -1.035 174.502 175.800 -0.439 0.000 1.141 141 F CA -1.059 56.806 58.000 -0.224 0.000 0.939 141 F CB 1.673 40.528 39.000 -0.243 0.000 1.325 141 F HN -0.205 nan 8.300 nan 0.000 0.453 142 S N 1.836 117.267 115.700 -0.448 0.000 2.540 142 S HA 0.757 5.228 4.470 0.002 0.000 0.275 142 S C -1.455 172.919 174.600 -0.376 0.000 1.123 142 S CA -0.235 57.721 58.200 -0.407 0.000 0.907 142 S CB 1.838 64.839 63.200 -0.331 0.000 1.081 142 S HN 0.925 nan 8.310 nan 0.000 0.476 143 T N 1.828 116.155 114.554 -0.379 0.000 2.982 143 T HA 0.549 4.900 4.350 0.002 0.000 0.321 143 T C -0.496 174.031 174.700 -0.287 0.000 1.229 143 T CA -0.372 61.558 62.100 -0.282 0.000 1.044 143 T CB 1.649 70.355 68.868 -0.271 0.000 1.184 143 T HN 0.695 nan 8.240 nan 0.000 0.477 144 S N 2.948 118.497 115.700 -0.252 0.000 2.600 144 S HA 0.587 5.058 4.470 0.002 0.000 0.265 144 S C 0.359 174.705 174.600 -0.424 0.000 1.325 144 S CA -0.611 57.391 58.200 -0.330 0.000 1.002 144 S CB -0.037 63.005 63.200 -0.264 0.000 0.921 144 S HN 0.601 nan 8.310 nan 0.000 0.554 145 L N 1.974 122.769 121.223 -0.712 0.000 2.464 145 L HA 0.524 4.865 4.340 0.002 0.000 0.264 145 L C 1.039 177.480 176.870 -0.714 0.000 1.199 145 L CA -0.201 54.145 54.840 -0.822 0.000 0.818 145 L CB 0.323 41.621 42.059 -1.268 0.000 1.102 145 L HN 0.799 nan 8.230 nan 0.000 0.473 146 G N 1.241 109.830 108.800 -0.352 0.000 2.733 146 G HA2 0.733 4.694 3.960 0.002 0.000 0.288 146 G HA3 0.733 4.694 3.960 0.002 0.000 0.288 146 G C -1.358 173.569 174.900 0.045 0.000 1.373 146 G CA -0.546 44.503 45.100 -0.084 0.000 0.895 146 G HN 0.428 nan 8.290 nan 0.000 0.479 147 I N 0.612 121.237 120.570 0.092 0.000 2.468 147 I HA 0.292 4.463 4.170 0.002 0.000 0.285 147 I C -1.131 175.029 176.117 0.072 0.000 1.039 147 I CA -0.599 60.749 61.300 0.081 0.000 1.074 147 I CB 2.030 40.074 38.000 0.073 0.000 1.228 147 I HN 0.244 nan 8.210 nan 0.000 0.436 148 L N 9.041 130.324 121.223 0.101 0.000 2.289 148 L HA 0.734 5.075 4.340 0.002 0.000 0.285 148 L C -0.275 176.683 176.870 0.146 0.000 1.049 148 L CA -0.123 54.803 54.840 0.143 0.000 0.804 148 L CB 1.439 43.639 42.059 0.235 0.000 1.195 148 L HN 0.469 nan 8.230 nan 0.000 0.428 149 V N 2.020 121.997 119.914 0.105 0.000 3.167 149 V HA 0.680 4.801 4.120 0.002 0.000 0.310 149 V C -0.208 175.935 176.094 0.081 0.000 1.207 149 V CA -1.243 61.110 62.300 0.089 0.000 1.059 149 V CB 1.761 33.613 31.823 0.048 0.000 1.079 149 V HN 0.715 nan 8.190 nan 0.000 0.446 150 R N 0.956 121.501 120.500 0.074 0.000 2.531 150 R HA 0.509 4.850 4.340 0.002 0.000 0.273 150 R C 0.124 176.454 176.300 0.050 0.000 1.070 150 R CA 0.088 56.226 56.100 0.063 0.000 1.112 150 R CB 1.179 31.516 30.300 0.062 0.000 1.049 150 R HN 1.017 nan 8.270 nan 0.000 0.508 151 T N 1.134 115.715 114.554 0.045 0.000 2.940 151 T HA 0.025 4.376 4.350 0.002 0.000 0.309 151 T C 0.504 175.225 174.700 0.035 0.000 1.056 151 T CA -0.589 61.533 62.100 0.037 0.000 1.137 151 T CB 0.520 69.408 68.868 0.034 0.000 0.976 151 T HN 0.627 nan 8.240 nan 0.000 0.547 152 R N 0.050 120.568 120.500 0.030 0.000 3.758 152 R HA -0.135 4.206 4.340 0.002 0.000 0.299 152 R C 0.637 176.959 176.300 0.036 0.000 1.182 152 R CA 0.980 57.098 56.100 0.029 0.000 0.809 152 R CB -2.539 27.777 30.300 0.027 0.000 1.249 152 R HN 1.058 nan 8.270 nan 0.000 0.497 153 G N -0.666 108.158 108.800 0.040 0.000 3.099 153 G HA2 0.397 4.358 3.960 0.002 0.000 0.151 153 G HA3 0.397 4.358 3.960 0.002 0.000 0.151 153 G C -0.552 174.379 174.900 0.051 0.000 1.265 153 G CA -0.174 44.958 45.100 0.053 0.000 0.981 153 G HN 0.058 nan 8.290 nan 0.000 0.601 154 T N 1.520 116.109 114.554 0.058 0.000 2.870 154 T HA 0.301 4.652 4.350 0.002 0.000 0.300 154 T C -0.210 174.462 174.700 -0.046 0.000 0.989 154 T CA 0.522 62.633 62.100 0.019 0.000 1.139 154 T CB 0.683 69.562 68.868 0.018 0.000 0.920 154 T HN 0.327 nan 8.240 nan 0.000 0.537 155 E N 2.514 122.668 120.200 -0.076 0.000 2.191 155 E HA 0.575 4.926 4.350 0.002 0.000 0.278 155 E C -0.720 175.791 176.600 -0.148 0.000 0.972 155 E CA -0.579 55.772 56.400 -0.081 0.000 0.804 155 E CB 1.350 31.020 29.700 -0.051 0.000 1.110 155 E HN 0.417 nan 8.360 nan 0.000 0.394 156 L N 1.518 122.662 121.223 -0.131 0.000 2.455 156 L HA 0.188 4.529 4.340 0.002 0.000 0.264 156 L C 0.920 177.723 176.870 -0.113 0.000 0.968 156 L CA -0.479 54.259 54.840 -0.170 0.000 0.827 156 L CB 2.110 44.039 42.059 -0.217 0.000 1.317 156 L HN 0.599 nan 8.230 nan 0.000 0.407 157 S N 0.205 115.840 115.700 -0.109 0.000 2.489 157 S HA 0.418 4.889 4.470 0.002 0.000 0.228 157 S C 0.719 175.283 174.600 -0.060 0.000 0.995 157 S CA 0.362 58.522 58.200 -0.065 0.000 0.934 157 S CB 0.219 63.389 63.200 -0.050 0.000 0.771 157 S HN 1.096 nan 8.310 nan 0.000 0.522 158 G N 0.636 109.366 108.800 -0.117 0.000 2.325 158 G HA2 0.139 4.100 3.960 0.002 0.000 0.285 158 G HA3 0.139 4.100 3.960 0.002 0.000 0.285 158 G C -0.183 174.498 174.900 -0.364 0.000 1.303 158 G CA -0.345 44.653 45.100 -0.171 0.000 0.970 158 G HN 0.280 nan 8.290 nan 0.000 0.490 159 I N 0.608 120.767 120.570 -0.684 0.000 3.001 159 I HA 0.142 4.313 4.170 0.002 0.000 0.268 159 I C 1.702 177.463 176.117 -0.594 0.000 1.267 159 I CA 1.044 61.825 61.300 -0.864 0.000 1.472 159 I CB -0.294 36.867 38.000 -1.398 0.000 1.089 159 I HN 0.523 nan 8.210 nan 0.000 0.468 160 H N -0.441 118.496 119.070 -0.222 0.000 2.539 160 H HA 0.159 4.716 4.556 0.001 0.000 0.269 160 H C 0.330 175.598 175.328 -0.100 0.000 0.980 160 H CA -0.104 55.848 56.048 -0.160 0.000 1.152 160 H CB -0.255 29.434 29.762 -0.122 0.000 1.407 160 H HN 0.292 nan 8.280 nan 0.000 0.564 161 D N 2.134 122.510 120.400 -0.040 0.000 2.487 161 D HA -0.040 4.601 4.640 0.002 0.000 0.243 161 D C -1.594 174.726 176.300 0.033 0.000 1.154 161 D CA -1.352 52.611 54.000 -0.062 0.000 0.876 161 D CB 1.788 42.475 40.800 -0.187 0.000 1.161 161 D HN 0.085 nan 8.370 nan 0.000 0.478 162 P HA -0.130 nan 4.420 nan 0.000 0.221 162 P C 0.972 178.376 177.300 0.173 0.000 1.145 162 P CA 1.232 64.439 63.100 0.178 0.000 0.795 162 P CB 0.260 31.992 31.700 0.054 0.000 0.775 163 K N -0.573 119.794 120.400 -0.055 0.000 2.152 163 K HA -0.087 4.234 4.320 0.002 0.000 0.206 163 K C 1.649 178.151 176.600 -0.163 0.000 1.048 163 K CA 1.062 57.265 56.287 -0.141 0.000 0.933 163 K CB -0.519 31.612 32.500 -0.616 0.000 0.721 163 K HN 0.240 nan 8.250 nan 0.000 0.447 164 L N 0.036 121.048 121.223 -0.351 0.000 2.591 164 L HA -0.017 4.324 4.340 0.002 0.000 0.228 164 L C 1.267 177.827 176.870 -0.518 0.000 1.133 164 L CA 0.388 54.840 54.840 -0.646 0.000 0.880 164 L CB -0.128 41.339 42.059 -0.987 0.000 1.033 164 L HN 0.281 nan 8.230 nan 0.000 0.450 165 H N -2.297 116.722 119.070 -0.084 0.000 2.784 165 H HA 0.248 4.805 4.556 0.001 0.000 0.273 165 H C -0.285 174.864 175.328 -0.299 0.000 1.112 165 H CA -0.058 55.897 56.048 -0.155 0.000 1.162 165 H CB 0.643 30.298 29.762 -0.179 0.000 1.586 165 H HN 0.298 nan 8.280 nan 0.000 0.548 166 H N 0.556 119.615 119.070 -0.019 0.000 2.791 166 H HA 0.187 4.744 4.556 0.001 0.000 0.272 166 H C -1.789 173.486 175.328 -0.089 0.000 1.188 166 H CA -1.743 54.295 56.048 -0.017 0.000 1.436 166 H CB 1.565 31.347 29.762 0.033 0.000 1.467 166 H HN 0.009 nan 8.280 nan 0.000 0.500 167 P HA -0.240 nan 4.420 nan 0.000 0.217 167 P C 1.631 178.973 177.300 0.070 0.000 1.148 167 P CA 1.681 64.687 63.100 -0.156 0.000 0.828 167 P CB 0.320 32.019 31.700 -0.002 0.000 0.783 168 S N -1.041 114.716 115.700 0.095 0.000 2.419 168 S HA -0.217 4.254 4.470 0.002 0.000 0.235 168 S C 1.785 176.431 174.600 0.076 0.000 1.019 168 S CA 0.973 59.229 58.200 0.093 0.000 0.982 168 S CB -1.007 62.247 63.200 0.091 0.000 0.789 168 S HN 0.160 nan 8.310 nan 0.000 0.490 169 Q N 0.788 120.648 119.800 0.099 0.000 2.435 169 Q HA 0.195 4.536 4.340 0.002 0.000 0.207 169 Q C 1.690 177.638 176.000 -0.087 0.000 0.956 169 Q CA 0.754 56.587 55.803 0.049 0.000 0.917 169 Q CB -0.776 28.099 28.738 0.227 0.000 0.997 169 Q HN 0.833 nan 8.270 nan 0.000 0.497 170 G N 1.134 109.980 108.800 0.077 0.000 2.179 170 G HA2 -0.289 3.672 3.960 0.002 0.000 0.257 170 G HA3 -0.289 3.672 3.960 0.002 0.000 0.257 170 G C -0.142 174.803 174.900 0.075 0.000 1.010 170 G CA 0.016 45.191 45.100 0.126 0.000 0.736 170 G HN 0.275 nan 8.290 nan 0.000 0.513 171 F N 0.360 120.466 119.950 0.260 0.000 2.563 171 F HA 0.372 4.900 4.527 0.002 0.000 0.363 171 F C 1.615 177.530 175.800 0.191 0.000 1.123 171 F CA 0.154 58.297 58.000 0.237 0.000 1.307 171 F CB 0.566 39.708 39.000 0.237 0.000 1.115 171 F HN 0.017 nan 8.300 nan 0.000 0.592 172 R N 4.601 125.129 120.500 0.047 0.000 2.204 172 R HA 0.435 4.775 4.340 0.002 0.000 0.341 172 R C -1.394 174.737 176.300 -0.282 0.000 1.035 172 R CA -0.404 55.241 56.100 -0.758 0.000 0.887 172 R CB 0.366 30.313 30.300 -0.588 0.000 1.114 172 R HN 0.555 nan 8.270 nan 0.000 0.473 173 F N -0.958 118.759 119.950 -0.389 0.000 2.608 173 F HA 0.867 5.395 4.527 0.002 0.000 0.309 173 F C -0.265 175.633 175.800 0.164 0.000 1.103 173 F CA -1.057 56.945 58.000 0.005 0.000 0.954 173 F CB 1.765 40.812 39.000 0.078 0.000 1.267 173 F HN 0.467 nan 8.300 nan 0.000 0.444 174 G N 0.241 109.252 108.800 0.352 0.000 2.721 174 G HA2 0.599 4.560 3.960 0.002 0.000 0.296 174 G HA3 0.599 4.560 3.960 0.002 0.000 0.296 174 G C -1.946 173.216 174.900 0.436 0.000 1.383 174 G CA -0.521 44.772 45.100 0.321 0.000 0.788 174 G HN 0.909 nan 8.290 nan 0.000 0.500 175 T N -1.832 112.934 114.554 0.353 0.000 2.693 175 T HA 0.581 4.932 4.350 0.002 0.000 0.278 175 T C -0.828 174.096 174.700 0.373 0.000 0.994 175 T CA -0.319 61.968 62.100 0.312 0.000 1.033 175 T CB 1.500 70.487 68.868 0.197 0.000 1.342 175 T HN 0.536 nan 8.240 nan 0.000 0.538 176 V N 2.887 122.984 119.914 0.306 0.000 2.498 176 V HA 0.415 4.536 4.120 0.002 0.000 0.279 176 V C 0.656 176.878 176.094 0.212 0.000 1.048 176 V CA -0.449 62.018 62.300 0.278 0.000 0.967 176 V CB 0.792 32.780 31.823 0.274 0.000 0.988 176 V HN 0.699 nan 8.190 nan 0.000 0.473 177 R N 3.747 124.351 120.500 0.174 0.000 2.585 177 R HA 0.130 4.471 4.340 0.002 0.000 0.275 177 R C 0.619 177.020 176.300 0.168 0.000 1.018 177 R CA 0.187 56.375 56.100 0.145 0.000 1.072 177 R CB -0.047 30.312 30.300 0.099 0.000 0.953 177 R HN 0.822 nan 8.270 nan 0.000 0.419 178 E N -0.754 119.552 120.200 0.176 0.000 2.637 178 E HA -0.217 4.134 4.350 0.002 0.000 0.265 178 E C -0.616 176.144 176.600 0.266 0.000 1.073 178 E CA 0.850 57.370 56.400 0.201 0.000 0.778 178 E CB -1.266 28.533 29.700 0.166 0.000 1.362 178 E HN 0.735 nan 8.360 nan 0.000 0.413 179 S N -1.170 114.679 115.700 0.247 0.000 2.722 179 S HA 0.516 4.987 4.470 0.002 0.000 0.292 179 S C 1.379 176.081 174.600 0.170 0.000 1.135 179 S CA -0.231 58.100 58.200 0.218 0.000 1.003 179 S CB 1.910 65.204 63.200 0.156 0.000 1.067 179 S HN 0.232 nan 8.310 nan 0.000 0.546 180 S N 0.904 116.655 115.700 0.085 0.000 2.402 180 S HA -0.069 4.402 4.470 0.002 0.000 0.229 180 S C 2.037 176.708 174.600 0.118 0.000 1.021 180 S CA 0.729 58.987 58.200 0.096 0.000 0.974 180 S CB -1.282 61.922 63.200 0.007 0.000 0.800 180 S HN 1.139 nan 8.310 nan 0.000 0.484 181 A N 1.999 124.866 122.820 0.078 0.000 1.917 181 A HA -0.187 4.134 4.320 0.002 0.000 0.219 181 A C 2.227 179.964 177.584 0.255 0.000 1.182 181 A CA 1.794 53.912 52.037 0.136 0.000 0.633 181 A CB -0.951 18.085 19.000 0.059 0.000 0.819 181 A HN 0.707 nan 8.150 nan 0.000 0.448 182 E N -0.427 119.912 120.200 0.231 0.000 2.077 182 E HA -0.273 4.078 4.350 0.002 0.000 0.193 182 E C 1.727 178.484 176.600 0.263 0.000 0.989 182 E CA 1.457 58.028 56.400 0.285 0.000 0.800 182 E CB -0.206 29.655 29.700 0.268 0.000 0.746 182 E HN 0.643 nan 8.360 nan 0.000 0.452 183 D N -0.695 119.830 120.400 0.210 0.000 2.123 183 D HA -0.236 4.405 4.640 0.002 0.000 0.196 183 D C 1.930 178.314 176.300 0.140 0.000 0.992 183 D CA 1.293 55.381 54.000 0.147 0.000 0.833 183 D CB -0.313 40.591 40.800 0.174 0.000 0.954 183 D HN 0.306 nan 8.370 nan 0.000 0.455 184 Y N 0.431 120.789 120.300 0.096 0.000 2.145 184 Y HA -0.165 4.386 4.550 0.002 0.000 0.286 184 Y C 2.056 178.037 175.900 0.137 0.000 1.145 184 Y CA 1.568 59.727 58.100 0.097 0.000 1.148 184 Y CB -0.497 38.040 38.460 0.128 0.000 0.981 184 Y HN -0.057 nan 8.280 nan 0.000 0.507 185 V N 1.298 121.302 119.914 0.149 0.000 2.358 185 V HA -0.283 3.838 4.120 0.002 0.000 0.246 185 V C 2.567 178.690 176.094 0.048 0.000 1.047 185 V CA 2.189 64.586 62.300 0.162 0.000 1.035 185 V CB -0.825 31.234 31.823 0.394 0.000 0.658 185 V HN 0.370 nan 8.190 nan 0.000 0.452 186 R N -0.241 120.225 120.500 -0.057 0.000 2.091 186 R HA -0.218 4.123 4.340 0.002 0.000 0.238 186 R C 2.365 178.523 176.300 -0.237 0.000 1.136 186 R CA 1.956 57.820 56.100 -0.392 0.000 0.959 186 R CB -0.129 29.817 30.300 -0.589 0.000 0.856 186 R HN 0.603 nan 8.270 nan 0.000 0.437 187 Q N -1.040 118.633 119.800 -0.212 0.000 2.123 187 Q HA -0.007 4.334 4.340 0.002 0.000 0.196 187 Q C 1.984 177.796 176.000 -0.314 0.000 0.958 187 Q CA 1.523 57.199 55.803 -0.213 0.000 0.841 187 Q CB 0.369 29.015 28.738 -0.152 0.000 0.915 187 Q HN 0.296 nan 8.270 nan 0.000 0.455 188 S N -0.256 115.120 115.700 -0.541 0.000 2.470 188 S HA 0.085 4.556 4.470 0.002 0.000 0.222 188 S C 0.041 174.036 174.600 -1.009 0.000 1.024 188 S CA 0.403 58.066 58.200 -0.895 0.000 0.931 188 S CB 0.310 62.644 63.200 -1.443 0.000 0.791 188 S HN 0.175 nan 8.310 nan 0.000 0.513 189 F N 0.708 120.592 119.950 -0.109 0.000 2.708 189 F HA 0.395 4.923 4.527 0.001 0.000 0.344 189 F C -2.437 173.395 175.800 0.054 0.000 1.447 189 F CA -2.394 55.613 58.000 0.012 0.000 1.140 189 F CB 0.968 40.017 39.000 0.082 0.000 1.657 189 F HN -0.093 nan 8.300 nan 0.000 0.598 190 P HA -0.188 nan 4.420 nan 0.000 0.216 190 P C 1.235 178.653 177.300 0.196 0.000 1.153 190 P CA 1.632 64.805 63.100 0.122 0.000 0.858 190 P CB 0.448 32.178 31.700 0.050 0.000 0.789 191 E N -1.103 119.208 120.200 0.185 0.000 2.072 191 E HA -0.133 4.218 4.350 0.002 0.000 0.191 191 E C 2.101 178.822 176.600 0.202 0.000 0.985 191 E CA 0.963 57.464 56.400 0.168 0.000 0.801 191 E CB -1.001 28.779 29.700 0.132 0.000 0.750 191 E HN 0.221 nan 8.360 nan 0.000 0.452 192 M N 0.085 119.826 119.600 0.235 0.000 2.086 192 M HA -0.230 4.251 4.480 0.002 0.000 0.261 192 M C 2.376 178.835 176.300 0.264 0.000 1.067 192 M CA 1.765 57.199 55.300 0.223 0.000 1.116 192 M CB -0.222 32.472 32.600 0.156 0.000 1.348 192 M HN 0.270 nan 8.290 nan 0.000 0.407 193 H N 0.195 119.373 119.070 0.180 0.000 2.319 193 H HA -0.176 4.380 4.556 0.001 0.000 0.299 193 H C 1.630 177.018 175.328 0.099 0.000 1.092 193 H CA 2.087 58.218 56.048 0.140 0.000 1.302 193 H CB 0.018 29.849 29.762 0.115 0.000 1.373 193 H HN 0.421 nan 8.280 nan 0.000 0.497 194 E N 0.208 120.486 120.200 0.130 0.000 2.110 194 E HA -0.190 4.161 4.350 0.002 0.000 0.193 194 E C 2.128 178.723 176.600 -0.008 0.000 0.988 194 E CA 0.763 57.184 56.400 0.036 0.000 0.804 194 E CB -0.833 28.927 29.700 0.101 0.000 0.745 194 E HN 0.610 nan 8.360 nan 0.000 0.458 195 Y N 0.791 121.059 120.300 -0.052 0.000 2.224 195 Y HA -0.128 4.423 4.550 0.001 0.000 0.289 195 Y C 2.222 178.026 175.900 -0.160 0.000 1.146 195 Y CA 1.516 59.568 58.100 -0.082 0.000 1.182 195 Y CB -0.125 38.316 38.460 -0.032 0.000 0.983 195 Y HN -0.056 nan 8.280 nan 0.000 0.524 196 M N -0.541 118.974 119.600 -0.141 0.000 2.557 196 M HA -0.103 4.378 4.480 0.002 0.000 0.259 196 M C 1.961 178.121 176.300 -0.234 0.000 1.086 196 M CA 0.976 56.148 55.300 -0.213 0.000 1.096 196 M CB -0.087 32.462 32.600 -0.085 0.000 1.424 196 M HN 0.161 nan 8.290 nan 0.000 0.488 197 R N 0.804 121.132 120.500 -0.287 0.000 2.103 197 R HA -0.188 4.153 4.340 0.002 0.000 0.242 197 R C 2.191 178.325 176.300 -0.278 0.000 1.142 197 R CA 1.822 57.767 56.100 -0.257 0.000 0.960 197 R CB -0.519 29.642 30.300 -0.233 0.000 0.858 197 R HN 0.499 nan 8.270 nan 0.000 0.439 198 R N -0.647 119.578 120.500 -0.459 0.000 2.237 198 R HA -0.114 4.227 4.340 0.002 0.000 0.219 198 R C 0.679 176.632 176.300 -0.578 0.000 1.080 198 R CA 1.378 57.133 56.100 -0.575 0.000 0.995 198 R CB -0.097 29.714 30.300 -0.814 0.000 0.875 198 R HN 0.279 nan 8.270 nan 0.000 0.462 199 Y N 0.455 120.640 120.300 -0.192 0.000 2.444 199 Y HA 0.308 4.859 4.550 0.002 0.000 0.249 199 Y C 0.161 176.062 175.900 0.002 0.000 1.134 199 Y CA -1.147 56.886 58.100 -0.111 0.000 1.261 199 Y CB 0.033 38.398 38.460 -0.157 0.000 1.143 199 Y HN -0.009 nan 8.280 nan 0.000 0.523 200 N N 0.972 119.733 118.700 0.102 0.000 2.371 200 N HA 0.284 5.025 4.740 0.002 0.000 0.243 200 N C -0.172 175.428 175.510 0.149 0.000 1.287 200 N CA 0.210 53.349 53.050 0.147 0.000 0.911 200 N CB 1.314 39.854 38.487 0.088 0.000 1.142 200 N HN 0.015 nan 8.380 nan 0.000 0.451 201 V N -1.849 118.168 119.914 0.172 0.000 3.074 201 V HA 0.516 4.637 4.120 0.002 0.000 0.314 201 V C -2.173 173.979 176.094 0.097 0.000 1.117 201 V CA -1.747 60.626 62.300 0.122 0.000 1.014 201 V CB 2.155 34.007 31.823 0.048 0.000 1.057 201 V HN 0.359 nan 8.190 nan 0.000 0.438 202 P HA 0.269 nan 4.420 nan 0.000 0.221 202 P C 0.239 177.564 177.300 0.041 0.000 1.150 202 P CA 1.722 64.845 63.100 0.038 0.000 0.800 202 P CB 0.260 31.964 31.700 0.006 0.000 0.787 203 A N -2.759 120.078 122.820 0.029 0.000 2.612 203 A HA 0.455 4.776 4.320 0.002 0.000 0.293 203 A C 1.043 178.655 177.584 0.047 0.000 1.075 203 A CA -0.238 51.818 52.037 0.031 0.000 0.680 203 A CB -0.052 18.922 19.000 -0.044 0.000 1.279 203 A HN -0.177 nan 8.150 nan 0.000 0.411 204 T N 1.604 116.225 114.554 0.112 0.000 2.665 204 T HA -0.070 4.281 4.350 0.002 0.000 0.268 204 T C -0.880 173.826 174.700 0.009 0.000 1.035 204 T CA 2.581 64.809 62.100 0.214 0.000 1.151 204 T CB -1.035 67.959 68.868 0.209 0.000 0.862 204 T HN 0.538 nan 8.240 nan 0.000 0.438 205 P HA -0.046 nan 4.420 nan 0.000 0.218 205 P C 1.078 178.226 177.300 -0.254 0.000 1.148 205 P CA 1.000 64.017 63.100 -0.137 0.000 0.822 205 P CB -0.105 31.510 31.700 -0.141 0.000 0.784 206 D N -0.576 119.636 120.400 -0.315 0.000 2.117 206 D HA -0.107 4.534 4.640 0.002 0.000 0.197 206 D C 2.266 178.097 176.300 -0.782 0.000 0.987 206 D CA 1.761 55.430 54.000 -0.552 0.000 0.829 206 D CB -1.018 39.520 40.800 -0.435 0.000 0.961 206 D HN 0.186 nan 8.370 nan 0.000 0.460 207 G N 0.881 109.203 108.800 -0.797 0.000 2.408 207 G HA2 -0.168 3.793 3.960 0.002 0.000 0.217 207 G HA3 -0.168 3.793 3.960 0.002 0.000 0.217 207 G C 1.914 176.229 174.900 -0.974 0.000 1.150 207 G CA 0.520 44.802 45.100 -1.364 0.000 0.776 207 G HN 0.209 nan 8.290 nan 0.000 0.542 208 V N 0.550 120.105 119.914 -0.597 0.000 2.343 208 V HA -0.242 3.879 4.120 0.002 0.000 0.247 208 V C 2.895 178.905 176.094 -0.140 0.000 1.051 208 V CA 2.230 64.423 62.300 -0.178 0.000 1.036 208 V CB -0.602 31.211 31.823 -0.015 0.000 0.654 208 V HN 0.420 nan 8.190 nan 0.000 0.451 209 Q N -1.265 118.409 119.800 -0.211 0.000 2.124 209 Q HA -0.194 4.147 4.340 0.002 0.000 0.202 209 Q C 2.197 178.193 176.000 -0.007 0.000 0.977 209 Q CA 1.765 57.492 55.803 -0.128 0.000 0.850 209 Q CB -0.214 28.408 28.738 -0.195 0.000 0.901 209 Q HN 0.663 nan 8.270 nan 0.000 0.429 210 Y N -0.160 120.078 120.300 -0.105 0.000 2.421 210 Y HA -0.121 4.430 4.550 0.002 0.000 0.292 210 Y C 1.847 177.725 175.900 -0.038 0.000 1.136 210 Y CA 0.348 58.407 58.100 -0.068 0.000 1.255 210 Y CB -0.317 38.093 38.460 -0.082 0.000 0.991 210 Y HN 0.156 nan 8.280 nan 0.000 0.552 211 L N 0.243 121.528 121.223 0.103 0.000 2.130 211 L HA 0.039 4.380 4.340 0.002 0.000 0.200 211 L C 2.291 179.211 176.870 0.084 0.000 1.075 211 L CA 1.705 56.605 54.840 0.100 0.000 0.768 211 L CB -0.684 41.443 42.059 0.113 0.000 0.933 211 L HN -0.040 nan 8.230 nan 0.000 0.451 212 K N -0.314 120.125 120.400 0.065 0.000 2.103 212 K HA -0.043 4.278 4.320 0.002 0.000 0.204 212 K C 0.173 176.805 176.600 0.053 0.000 1.052 212 K CA 0.667 56.988 56.287 0.058 0.000 0.945 212 K CB -0.043 32.485 32.500 0.048 0.000 0.722 212 K HN 0.465 nan 8.250 nan 0.000 0.443 213 N N 0.921 119.654 118.700 0.056 0.000 2.492 213 N HA 0.078 4.819 4.740 0.002 0.000 0.289 213 N C -1.253 174.293 175.510 0.060 0.000 1.133 213 N CA -0.812 52.270 53.050 0.053 0.000 0.961 213 N CB 1.205 39.722 38.487 0.051 0.000 1.186 213 N HN -0.007 nan 8.380 nan 0.000 0.493 214 D N 1.322 121.751 120.400 0.048 0.000 2.210 214 D HA 0.249 4.890 4.640 0.002 0.000 0.249 214 D C -1.845 174.480 176.300 0.042 0.000 1.078 214 D CA -0.967 53.058 54.000 0.041 0.000 0.875 214 D CB 0.679 41.498 40.800 0.032 0.000 1.175 214 D HN 0.345 nan 8.370 nan 0.000 0.440 215 P HA 0.184 nan 4.420 nan 0.000 0.285 215 P C -0.379 176.940 177.300 0.032 0.000 1.259 215 P CA -0.455 62.661 63.100 0.026 0.000 0.794 215 P CB 1.042 32.748 31.700 0.010 0.000 0.940 216 E N 1.897 122.116 120.200 0.032 0.000 2.366 216 E HA -0.020 4.331 4.350 0.002 0.000 0.266 216 E C 0.284 176.892 176.600 0.013 0.000 1.015 216 E CA 0.092 56.516 56.400 0.041 0.000 0.906 216 E CB 0.466 30.193 29.700 0.045 0.000 0.979 216 E HN 0.314 nan 8.360 nan 0.000 0.443 217 K N 3.434 123.837 120.400 0.005 0.000 2.380 217 K HA 0.268 4.589 4.320 0.002 0.000 0.198 217 K C -0.183 176.393 176.600 -0.040 0.000 1.070 217 K CA -0.005 56.235 56.287 -0.079 0.000 1.040 217 K CB 0.658 32.972 32.500 -0.311 0.000 0.903 217 K HN 0.430 nan 8.250 nan 0.000 0.549 218 L N 0.882 122.128 121.223 0.039 0.000 2.381 218 L HA 0.275 4.616 4.340 0.002 0.000 0.268 218 L C 0.107 177.031 176.870 0.089 0.000 0.997 218 L CA -0.661 54.210 54.840 0.052 0.000 0.818 218 L CB 2.061 44.202 42.059 0.136 0.000 1.310 218 L HN -0.033 nan 8.230 nan 0.000 0.416 219 D N 1.487 121.953 120.400 0.110 0.000 2.249 219 D HA 0.151 4.792 4.640 0.002 0.000 0.205 219 D C 0.353 176.752 176.300 0.165 0.000 0.962 219 D CA 0.720 54.823 54.000 0.170 0.000 0.860 219 D CB 0.857 41.840 40.800 0.305 0.000 0.955 219 D HN 0.529 nan 8.370 nan 0.000 0.505 220 A N -0.005 122.938 122.820 0.205 0.000 2.604 220 A HA 0.522 4.843 4.320 0.002 0.000 0.295 220 A C -2.012 175.783 177.584 0.350 0.000 1.067 220 A CA -0.661 51.501 52.037 0.208 0.000 0.683 220 A CB 1.555 20.604 19.000 0.082 0.000 1.281 220 A HN -0.010 nan 8.150 nan 0.000 0.407 221 F N 1.732 121.768 119.950 0.143 0.000 2.539 221 F HA 0.738 5.265 4.527 0.001 0.000 0.318 221 F C -1.276 174.622 175.800 0.163 0.000 1.135 221 F CA -1.213 56.886 58.000 0.165 0.000 0.915 221 F CB 1.172 40.255 39.000 0.139 0.000 1.176 221 F HN 0.463 nan 8.300 nan 0.000 0.440 222 I N 7.871 128.335 120.570 -0.177 0.000 2.321 222 I HA 0.525 4.696 4.170 0.002 0.000 0.291 222 I C -0.491 175.340 176.117 -0.477 0.000 0.998 222 I CA -0.444 60.753 61.300 -0.173 0.000 1.227 222 I CB 1.584 39.664 38.000 0.134 0.000 1.368 222 I HN 0.710 nan 8.210 nan 0.000 0.466 223 M N 4.985 124.339 119.600 -0.410 0.000 2.895 223 M HA 0.330 4.811 4.480 0.002 0.000 0.271 223 M C -1.909 174.261 176.300 -0.216 0.000 1.174 223 M CA -0.630 54.457 55.300 -0.355 0.000 0.816 223 M CB 1.376 33.631 32.600 -0.575 0.000 1.647 223 M HN 0.284 nan 8.290 nan 0.000 0.506 224 D N 2.185 122.497 120.400 -0.147 0.000 2.583 224 D HA 0.014 4.655 4.640 0.002 0.000 0.232 224 D C 0.548 176.815 176.300 -0.055 0.000 1.128 224 D CA 0.441 54.377 54.000 -0.108 0.000 0.859 224 D CB 0.616 41.415 40.800 -0.000 0.000 1.169 224 D HN 0.561 nan 8.370 nan 0.000 0.481 225 K N 1.959 122.309 120.400 -0.084 0.000 2.148 225 K HA -0.125 4.196 4.320 0.002 0.000 0.204 225 K C 1.748 178.416 176.600 0.114 0.000 1.050 225 K CA 0.922 57.203 56.287 -0.010 0.000 0.942 225 K CB 0.060 32.527 32.500 -0.055 0.000 0.724 225 K HN 0.445 nan 8.250 nan 0.000 0.446 226 A N 1.106 124.025 122.820 0.166 0.000 1.933 226 A HA -0.129 4.192 4.320 0.002 0.000 0.218 226 A C 1.984 179.838 177.584 0.450 0.000 1.175 226 A CA 1.211 53.472 52.037 0.372 0.000 0.628 226 A CB -0.439 18.838 19.000 0.462 0.000 0.814 226 A HN 0.279 nan 8.150 nan 0.000 0.444 227 L N -0.955 120.458 121.223 0.316 0.000 2.095 227 L HA -0.059 4.282 4.340 0.002 0.000 0.204 227 L C 2.460 179.505 176.870 0.291 0.000 1.080 227 L CA 0.662 55.681 54.840 0.298 0.000 0.759 227 L CB -0.546 41.631 42.059 0.196 0.000 0.914 227 L HN 0.334 nan 8.230 nan 0.000 0.439 228 L N -0.333 121.017 121.223 0.212 0.000 2.093 228 L HA -0.194 4.147 4.340 0.002 0.000 0.208 228 L C 2.176 179.177 176.870 0.218 0.000 1.085 228 L CA 0.939 55.896 54.840 0.195 0.000 0.755 228 L CB -0.633 41.495 42.059 0.117 0.000 0.904 228 L HN 0.265 nan 8.230 nan 0.000 0.435 229 D N -0.682 119.870 120.400 0.253 0.000 2.144 229 D HA -0.232 4.409 4.640 0.002 0.000 0.199 229 D C 1.897 178.404 176.300 0.345 0.000 0.984 229 D CA 1.202 55.364 54.000 0.271 0.000 0.834 229 D CB -0.166 40.805 40.800 0.285 0.000 0.955 229 D HN 0.306 nan 8.370 nan 0.000 0.465 230 Y N 1.964 122.459 120.300 0.325 0.000 2.145 230 Y HA -0.187 4.363 4.550 0.001 0.000 0.286 230 Y C 2.100 178.091 175.900 0.152 0.000 1.145 230 Y CA 1.503 59.732 58.100 0.214 0.000 1.148 230 Y CB 0.078 38.544 38.460 0.010 0.000 0.981 230 Y HN -0.147 nan 8.280 nan 0.000 0.507 231 E N -0.390 119.883 120.200 0.121 0.000 2.110 231 E HA -0.158 4.193 4.350 0.002 0.000 0.193 231 E C 2.426 179.026 176.600 0.000 0.000 0.988 231 E CA 1.425 57.844 56.400 0.031 0.000 0.804 231 E CB -0.515 29.270 29.700 0.142 0.000 0.745 231 E HN 0.419 nan 8.360 nan 0.000 0.458 232 V N 1.917 121.866 119.914 0.059 0.000 2.407 232 V HA -0.249 3.871 4.120 0.002 0.000 0.248 232 V C 2.632 178.735 176.094 0.014 0.000 1.055 232 V CA 1.981 64.311 62.300 0.051 0.000 1.049 232 V CB -0.771 31.101 31.823 0.082 0.000 0.662 232 V HN 0.329 nan 8.190 nan 0.000 0.455 233 S N 1.107 116.805 115.700 -0.003 0.000 2.447 233 S HA -0.103 4.368 4.470 0.002 0.000 0.233 233 S C 1.743 176.291 174.600 -0.086 0.000 1.006 233 S CA 1.570 59.762 58.200 -0.013 0.000 0.957 233 S CB -0.649 62.580 63.200 0.047 0.000 0.773 233 S HN 0.789 nan 8.310 nan 0.000 0.507 234 I N -1.350 119.115 120.570 -0.175 0.000 3.956 234 I HA 0.388 4.559 4.170 0.002 0.000 0.333 234 I C -0.057 176.024 176.117 -0.060 0.000 1.302 234 I CA -0.273 60.937 61.300 -0.150 0.000 1.122 234 I CB -0.097 37.753 38.000 -0.249 0.000 1.013 234 I HN -0.026 nan 8.210 nan 0.000 0.405 235 D N 2.262 122.642 120.400 -0.033 0.000 2.441 235 D HA 0.422 5.063 4.640 0.002 0.000 0.221 235 D C 1.237 177.541 176.300 0.007 0.000 1.156 235 D CA -0.020 53.980 54.000 -0.001 0.000 0.896 235 D CB 1.791 42.600 40.800 0.016 0.000 1.028 235 D HN 0.278 nan 8.370 nan 0.000 0.509 236 A N 3.651 126.475 122.820 0.007 0.000 2.015 236 A HA -0.106 4.215 4.320 0.002 0.000 0.219 236 A C 1.374 178.968 177.584 0.016 0.000 1.163 236 A CA 0.777 52.821 52.037 0.011 0.000 0.646 236 A CB -0.004 19.003 19.000 0.011 0.000 0.806 236 A HN 0.478 nan 8.150 nan 0.000 0.448 237 D N -0.604 119.807 120.400 0.018 0.000 2.504 237 D HA 0.167 4.808 4.640 0.002 0.000 0.243 237 D C 0.200 176.514 176.300 0.024 0.000 1.203 237 D CA -0.010 54.002 54.000 0.020 0.000 0.847 237 D CB -1.037 39.776 40.800 0.021 0.000 0.973 237 D HN 0.356 nan 8.370 nan 0.000 0.490 238 C N 0.724 120.038 119.300 0.025 0.000 3.592 238 C HA -0.196 4.265 4.460 0.002 0.000 0.281 238 C C 1.777 176.786 174.990 0.031 0.000 1.400 238 C CA 0.342 59.377 59.018 0.028 0.000 2.104 238 C CB -1.751 26.005 27.740 0.026 0.000 1.369 238 C HN 0.418 nan 8.230 nan 0.000 0.597 239 K N -0.763 119.658 120.400 0.035 0.000 2.352 239 K HA 0.301 4.622 4.320 0.002 0.000 0.194 239 K C 0.568 177.196 176.600 0.047 0.000 1.038 239 K CA 0.658 56.968 56.287 0.039 0.000 1.023 239 K CB 0.307 32.831 32.500 0.039 0.000 0.840 239 K HN 0.554 nan 8.250 nan 0.000 0.519 240 L N 1.299 122.552 121.223 0.050 0.000 2.388 240 L HA 0.541 4.882 4.340 0.002 0.000 0.264 240 L C -0.948 175.958 176.870 0.060 0.000 0.998 240 L CA -0.991 53.887 54.840 0.063 0.000 0.817 240 L CB 1.986 44.089 42.059 0.072 0.000 1.338 240 L HN -0.115 nan 8.230 nan 0.000 0.414 241 L N 0.641 121.902 121.223 0.065 0.000 2.409 241 L HA 0.584 4.925 4.340 0.002 0.000 0.262 241 L C -0.301 176.609 176.870 0.067 0.000 0.992 241 L CA -0.685 54.190 54.840 0.058 0.000 0.817 241 L CB 2.622 44.708 42.059 0.044 0.000 1.350 241 L HN 0.601 nan 8.230 nan 0.000 0.411 242 T N -0.290 114.302 114.554 0.064 0.000 2.875 242 T HA 0.713 5.064 4.350 0.002 0.000 0.284 242 T C -0.236 174.493 174.700 0.047 0.000 0.995 242 T CA -0.687 61.450 62.100 0.062 0.000 1.060 242 T CB 1.679 70.586 68.868 0.065 0.000 0.967 242 T HN 0.489 nan 8.240 nan 0.000 0.476 243 V N -1.218 118.722 119.914 0.044 0.000 3.102 243 V HA 1.021 5.142 4.120 0.002 0.000 0.312 243 V C 0.362 176.478 176.094 0.037 0.000 1.135 243 V CA -0.192 62.125 62.300 0.028 0.000 1.022 243 V CB 0.877 32.703 31.823 0.004 0.000 1.056 243 V HN 1.854 nan 8.190 nan 0.000 0.436 244 G N 1.227 110.041 108.800 0.023 0.000 2.707 244 G HA2 -0.028 3.933 3.960 0.002 0.000 0.686 244 G HA3 -0.028 3.933 3.960 0.002 0.000 0.686 244 G C -0.694 174.244 174.900 0.064 0.000 1.315 244 G CA -0.489 44.627 45.100 0.027 0.000 0.832 244 G HN 0.992 nan 8.290 nan 0.000 0.573 245 K N 0.701 121.142 120.400 0.068 0.000 2.219 245 K HA 0.409 4.730 4.320 0.002 0.000 0.258 245 K C -1.902 174.807 176.600 0.183 0.000 1.008 245 K CA -1.150 55.192 56.287 0.093 0.000 0.928 245 K CB 0.364 32.915 32.500 0.085 0.000 0.983 245 K HN 0.358 nan 8.250 nan 0.000 0.484 246 P HA 0.159 nan 4.420 nan 0.000 0.269 246 P C -0.747 176.704 177.300 0.252 0.000 1.215 246 P CA -0.003 63.168 63.100 0.118 0.000 0.780 246 P CB 0.218 31.924 31.700 0.009 0.000 0.898 247 F N -2.954 116.939 119.950 -0.095 0.000 2.678 247 F HA 0.658 5.186 4.527 0.002 0.000 0.308 247 F C -0.460 175.174 175.800 -0.275 0.000 1.118 247 F CA -1.337 56.584 58.000 -0.132 0.000 0.959 247 F CB 0.775 39.724 39.000 -0.086 0.000 1.305 247 F HN 0.521 nan 8.300 nan 0.000 0.443 248 A N 2.029 124.681 122.820 -0.280 0.000 2.667 248 A HA -0.202 4.119 4.320 0.002 0.000 0.298 248 A C -0.349 176.996 177.584 -0.397 0.000 1.483 248 A CA 0.654 52.393 52.037 -0.497 0.000 0.738 248 A CB -2.619 15.744 19.000 -1.062 0.000 1.067 248 A HN 0.790 nan 8.150 nan 0.000 0.451 249 I N 0.125 120.533 120.570 -0.271 0.000 2.556 249 I HA 0.276 4.447 4.170 0.002 0.000 0.284 249 I C 0.820 176.794 176.117 -0.239 0.000 1.114 249 I CA 0.790 61.938 61.300 -0.254 0.000 1.418 249 I CB 0.554 38.438 38.000 -0.194 0.000 1.394 249 I HN 0.539 nan 8.210 nan 0.000 0.552 250 E N 3.576 123.613 120.200 -0.273 0.000 2.383 250 E HA 0.495 4.846 4.350 0.002 0.000 0.275 250 E C -0.394 176.009 176.600 -0.328 0.000 0.918 250 E CA -0.884 55.352 56.400 -0.273 0.000 0.764 250 E CB 2.052 31.597 29.700 -0.257 0.000 1.252 250 E HN 0.682 nan 8.360 nan 0.000 0.449 251 G N 0.682 109.291 108.800 -0.318 0.000 2.476 251 G HA2 0.322 4.283 3.960 0.002 0.000 0.286 251 G HA3 0.322 4.283 3.960 0.002 0.000 0.286 251 G C -1.106 173.598 174.900 -0.327 0.000 1.177 251 G CA -0.181 44.710 45.100 -0.349 0.000 0.870 251 G HN 0.224 nan 8.290 nan 0.000 0.528 252 Y N -0.185 119.815 120.300 -0.499 0.000 2.320 252 Y HA 0.624 5.174 4.550 0.001 0.000 0.334 252 Y C 0.855 176.315 175.900 -0.733 0.000 1.055 252 Y CA -1.155 56.534 58.100 -0.685 0.000 1.143 252 Y CB 1.709 39.556 38.460 -1.023 0.000 1.193 252 Y HN 0.690 nan 8.280 nan 0.000 0.477 253 G N 2.283 110.993 108.800 -0.150 0.000 2.680 253 G HA2 0.640 4.601 3.960 0.002 0.000 0.290 253 G HA3 0.640 4.601 3.960 0.002 0.000 0.290 253 G C -1.367 173.834 174.900 0.503 0.000 1.355 253 G CA -0.983 44.227 45.100 0.183 0.000 0.903 253 G HN 0.515 nan 8.290 nan 0.000 0.474 254 I N 0.925 121.796 120.570 0.501 0.000 2.474 254 I HA 0.385 4.556 4.170 0.002 0.000 0.287 254 I C 1.079 177.360 176.117 0.274 0.000 1.048 254 I CA -0.257 61.274 61.300 0.386 0.000 1.383 254 I CB 1.415 39.566 38.000 0.253 0.000 1.412 254 I HN 0.482 nan 8.210 nan 0.000 0.531 255 G N 6.882 115.829 108.800 0.244 0.000 2.348 255 G HA2 0.694 4.655 3.960 0.002 0.000 0.312 255 G HA3 0.694 4.655 3.960 0.002 0.000 0.312 255 G C -0.866 173.995 174.900 -0.065 0.000 1.126 255 G CA -0.350 44.725 45.100 -0.042 0.000 0.865 255 G HN 0.445 nan 8.290 nan 0.000 0.474 256 L N 2.233 123.350 121.223 -0.176 0.000 2.409 256 L HA 0.515 4.856 4.340 0.002 0.000 0.255 256 L C -2.175 174.605 176.870 -0.150 0.000 1.027 256 L CA -2.258 52.508 54.840 -0.124 0.000 0.834 256 L CB 3.314 45.315 42.059 -0.096 0.000 1.426 256 L HN 0.330 nan 8.230 nan 0.000 0.411 257 P HA 0.109 nan 4.420 nan 0.000 0.270 257 P C -2.702 174.537 177.300 -0.102 0.000 1.223 257 P CA -1.206 61.837 63.100 -0.096 0.000 0.785 257 P CB -0.541 31.124 31.700 -0.058 0.000 0.923 258 P HA -0.122 nan 4.420 nan 0.000 0.267 258 P C 0.513 177.780 177.300 -0.054 0.000 1.200 258 P CA 0.424 63.475 63.100 -0.082 0.000 0.772 258 P CB 0.013 31.672 31.700 -0.067 0.000 0.855 259 N N -0.090 118.582 118.700 -0.045 0.000 2.721 259 N HA -0.204 4.537 4.740 0.002 0.000 0.249 259 N C -0.406 175.087 175.510 -0.029 0.000 1.072 259 N CA 0.175 53.207 53.050 -0.030 0.000 0.710 259 N CB -0.626 37.849 38.487 -0.021 0.000 0.993 259 N HN 0.466 nan 8.380 nan 0.000 0.547 260 S N 0.199 115.876 115.700 -0.039 0.000 2.549 260 S HA 0.272 4.743 4.470 0.002 0.000 0.279 260 S C -1.061 173.524 174.600 -0.025 0.000 1.321 260 S CA -1.211 56.967 58.200 -0.036 0.000 1.054 260 S CB 1.219 64.389 63.200 -0.051 0.000 0.899 260 S HN 0.199 nan 8.310 nan 0.000 0.497 261 P HA 0.013 nan 4.420 nan 0.000 0.230 261 P C 1.062 178.357 177.300 -0.008 0.000 1.158 261 P CA 0.747 63.842 63.100 -0.010 0.000 0.769 261 P CB -0.002 31.695 31.700 -0.005 0.000 0.807 262 L N -1.317 119.894 121.223 -0.019 0.000 2.313 262 L HA -0.042 4.299 4.340 0.002 0.000 0.214 262 L C 2.196 179.064 176.870 -0.004 0.000 1.119 262 L CA 1.131 55.961 54.840 -0.016 0.000 0.809 262 L CB -1.444 40.583 42.059 -0.054 0.000 0.933 262 L HN -0.007 nan 8.230 nan 0.000 0.449 263 T N -0.299 114.250 114.554 -0.008 0.000 2.684 263 T HA -0.197 4.154 4.350 0.002 0.000 0.267 263 T C 2.155 176.866 174.700 0.019 0.000 1.036 263 T CA 1.857 63.961 62.100 0.006 0.000 1.148 263 T CB -0.265 68.602 68.868 -0.002 0.000 0.863 263 T HN 0.547 nan 8.240 nan 0.000 0.436 264 S N 2.144 117.852 115.700 0.014 0.000 2.383 264 S HA -0.113 4.358 4.470 0.002 0.000 0.227 264 S C 1.892 176.502 174.600 0.017 0.000 1.026 264 S CA 1.153 59.362 58.200 0.016 0.000 0.981 264 S CB -0.553 62.654 63.200 0.012 0.000 0.818 264 S HN 0.405 nan 8.310 nan 0.000 0.472 265 N N 1.927 120.639 118.700 0.020 0.000 2.216 265 N HA 0.193 4.934 4.740 0.002 0.000 0.183 265 N C 1.621 177.144 175.510 0.022 0.000 1.017 265 N CA 1.365 54.429 53.050 0.024 0.000 0.861 265 N CB -0.486 38.023 38.487 0.038 0.000 0.986 265 N HN 0.466 nan 8.380 nan 0.000 0.428 266 I N -0.151 120.441 120.570 0.037 0.000 2.315 266 I HA -0.170 4.001 4.170 0.002 0.000 0.248 266 I C 1.778 177.908 176.117 0.021 0.000 1.117 266 I CA 0.742 62.069 61.300 0.045 0.000 1.404 266 I CB -0.168 37.877 38.000 0.075 0.000 1.071 266 I HN 0.057 nan 8.210 nan 0.000 0.419 267 S N 0.385 116.105 115.700 0.033 0.000 2.382 267 S HA -0.217 4.254 4.470 0.002 0.000 0.228 267 S C 1.919 176.519 174.600 0.000 0.000 1.027 267 S CA 1.527 59.748 58.200 0.036 0.000 0.991 267 S CB -0.215 63.010 63.200 0.041 0.000 0.823 267 S HN 0.422 nan 8.310 nan 0.000 0.469 268 E N 1.596 121.789 120.200 -0.013 0.000 2.106 268 E HA -0.050 4.301 4.350 0.002 0.000 0.192 268 E C 1.817 178.363 176.600 -0.090 0.000 0.984 268 E CA 1.005 57.389 56.400 -0.026 0.000 0.806 268 E CB -0.411 29.282 29.700 -0.012 0.000 0.750 268 E HN 0.464 nan 8.360 nan 0.000 0.458 269 L N -0.051 121.072 121.223 -0.167 0.000 2.056 269 L HA -0.095 4.246 4.340 0.002 0.000 0.207 269 L C 2.525 178.961 176.870 -0.724 0.000 1.078 269 L CA 0.993 55.560 54.840 -0.454 0.000 0.749 269 L CB -0.360 41.432 42.059 -0.446 0.000 0.901 269 L HN 0.201 nan 8.230 nan 0.000 0.433 270 I N -0.841 119.521 120.570 -0.347 0.000 2.208 270 I HA -0.362 3.809 4.170 0.002 0.000 0.245 270 I C 2.859 178.996 176.117 0.033 0.000 1.097 270 I CA 1.506 62.757 61.300 -0.082 0.000 1.363 270 I CB -0.288 37.790 38.000 0.130 0.000 1.051 270 I HN 0.269 nan 8.210 nan 0.000 0.413 271 S N 0.328 116.035 115.700 0.012 0.000 2.359 271 S HA -0.283 4.188 4.470 0.002 0.000 0.224 271 S C 2.017 176.679 174.600 0.103 0.000 1.035 271 S CA 1.741 59.977 58.200 0.059 0.000 1.018 271 S CB -0.213 63.008 63.200 0.035 0.000 0.876 271 S HN 0.462 nan 8.310 nan 0.000 0.448 272 Q N -1.013 118.833 119.800 0.077 0.000 2.084 272 Q HA -0.113 4.228 4.340 0.002 0.000 0.202 272 Q C 2.068 178.334 176.000 0.443 0.000 0.978 272 Q CA 1.670 57.614 55.803 0.235 0.000 0.844 272 Q CB -0.341 28.477 28.738 0.132 0.000 0.898 272 Q HN 0.646 nan 8.270 nan 0.000 0.426 273 Y N 1.230 121.686 120.300 0.259 0.000 2.181 273 Y HA -0.172 4.379 4.550 0.002 0.000 0.288 273 Y C 2.096 178.188 175.900 0.320 0.000 1.146 273 Y CA 0.760 59.056 58.100 0.328 0.000 1.164 273 Y CB -0.504 38.217 38.460 0.435 0.000 0.982 273 Y HN 0.045 nan 8.280 nan 0.000 0.515 274 K N -0.287 120.354 120.400 0.402 0.000 2.026 274 K HA -0.113 4.208 4.320 0.002 0.000 0.208 274 K C 2.093 178.797 176.600 0.172 0.000 1.048 274 K CA 1.663 58.107 56.287 0.263 0.000 0.929 274 K CB -0.314 32.300 32.500 0.191 0.000 0.713 274 K HN 0.098 nan 8.250 nan 0.000 0.439 275 S N 0.192 115.964 115.700 0.121 0.000 2.515 275 S HA -0.068 4.403 4.470 0.002 0.000 0.231 275 S C 0.662 175.092 174.600 -0.284 0.000 0.987 275 S CA 0.879 59.033 58.200 -0.076 0.000 0.936 275 S CB -0.138 62.976 63.200 -0.143 0.000 0.766 275 S HN 0.363 nan 8.310 nan 0.000 0.528 276 H N -0.601 118.555 119.070 0.144 0.000 2.674 276 H HA 0.394 4.950 4.556 0.001 0.000 0.274 276 H C 1.398 176.810 175.328 0.141 0.000 1.121 276 H CA 0.208 56.330 56.048 0.124 0.000 1.132 276 H CB 0.429 30.260 29.762 0.115 0.000 1.606 276 H HN 0.326 nan 8.280 nan 0.000 0.558 277 G N 0.446 109.376 108.800 0.216 0.000 2.176 277 G HA2 -0.386 3.574 3.960 0.002 0.000 0.253 277 G HA3 -0.386 3.574 3.960 0.002 0.000 0.253 277 G C 0.949 176.008 174.900 0.265 0.000 0.979 277 G CA 0.447 45.663 45.100 0.192 0.000 0.641 277 G HN 0.412 nan 8.290 nan 0.000 0.530 278 F N 0.748 120.773 119.950 0.124 0.000 2.186 278 F HA 0.211 4.738 4.527 0.001 0.000 0.299 278 F C 2.438 178.294 175.800 0.094 0.000 1.090 278 F CA 2.236 60.277 58.000 0.069 0.000 1.307 278 F CB -0.236 38.764 39.000 0.001 0.000 1.019 278 F HN 0.199 nan 8.300 nan 0.000 0.489 279 M N 0.244 119.921 119.600 0.128 0.000 2.229 279 M HA -0.155 4.326 4.480 0.002 0.000 0.264 279 M C 1.707 178.099 176.300 0.154 0.000 1.063 279 M CA 1.281 56.641 55.300 0.100 0.000 1.114 279 M CB -0.847 31.919 32.600 0.278 0.000 1.387 279 M HN -0.057 nan 8.290 nan 0.000 0.420 280 D N -0.571 119.914 120.400 0.142 0.000 2.117 280 D HA -0.108 4.532 4.640 0.002 0.000 0.197 280 D C 2.200 178.595 176.300 0.158 0.000 0.987 280 D CA 1.156 55.241 54.000 0.141 0.000 0.829 280 D CB -0.324 40.535 40.800 0.099 0.000 0.961 280 D HN 0.137 nan 8.370 nan 0.000 0.460 281 V N 0.960 120.942 119.914 0.113 0.000 2.295 281 V HA -0.216 3.905 4.120 0.002 0.000 0.246 281 V C 2.598 178.706 176.094 0.024 0.000 1.049 281 V CA 1.211 63.563 62.300 0.087 0.000 1.024 281 V CB -0.445 31.469 31.823 0.152 0.000 0.648 281 V HN 0.208 nan 8.190 nan 0.000 0.447 282 L N -0.745 120.406 121.223 -0.120 0.000 2.056 282 L HA -0.187 4.154 4.340 0.002 0.000 0.207 282 L C 2.639 179.635 176.870 0.210 0.000 1.078 282 L CA 1.866 56.598 54.840 -0.181 0.000 0.749 282 L CB -0.948 40.558 42.059 -0.922 0.000 0.901 282 L HN 0.479 nan 8.230 nan 0.000 0.433 283 H N 0.717 119.974 119.070 0.313 0.000 2.319 283 H HA -0.194 4.363 4.556 0.001 0.000 0.299 283 H C 1.578 177.148 175.328 0.403 0.000 1.092 283 H CA 2.156 58.535 56.048 0.552 0.000 1.302 283 H CB 0.154 30.159 29.762 0.404 0.000 1.373 283 H HN 0.317 nan 8.280 nan 0.000 0.497 284 D N 0.476 121.065 120.400 0.314 0.000 2.144 284 D HA -0.118 4.523 4.640 0.002 0.000 0.200 284 D C 2.315 178.645 176.300 0.050 0.000 0.978 284 D CA 0.850 54.964 54.000 0.189 0.000 0.833 284 D CB -0.164 40.731 40.800 0.159 0.000 0.961 284 D HN 0.417 nan 8.370 nan 0.000 0.470 285 K N -0.458 119.914 120.400 -0.048 0.000 2.025 285 K HA -0.130 4.191 4.320 0.002 0.000 0.207 285 K C 1.758 178.102 176.600 -0.426 0.000 1.049 285 K CA 1.043 57.138 56.287 -0.320 0.000 0.933 285 K CB -0.132 32.044 32.500 -0.541 0.000 0.714 285 K HN 0.167 nan 8.250 nan 0.000 0.438 286 W N -0.821 120.510 121.300 0.052 0.000 2.737 286 W HA 0.082 4.744 4.660 0.003 0.000 0.262 286 W C 1.114 177.582 176.519 -0.086 0.000 1.282 286 W CA -0.214 57.128 57.345 -0.006 0.000 1.386 286 W CB 0.166 29.612 29.460 -0.023 0.000 1.099 286 W HN 0.071 nan 8.180 nan 0.000 0.621 287 Y N 0.921 121.280 120.300 0.098 0.000 2.466 287 Y HA 0.102 4.653 4.550 0.001 0.000 0.272 287 Y C 0.768 176.738 175.900 0.118 0.000 1.169 287 Y CA 0.228 58.398 58.100 0.118 0.000 1.285 287 Y CB -0.299 38.069 38.460 -0.152 0.000 1.078 287 Y HN -0.258 nan 8.280 nan 0.000 0.523 288 K N 0.000 120.494 120.400 0.156 0.000 2.780 288 K HA 0.000 4.321 4.320 0.002 0.000 0.191 288 K CA 0.000 56.337 56.287 0.083 0.000 0.838 288 K CB 0.000 32.548 32.500 0.081 0.000 1.064 288 K HN 0.000 nan 8.250 nan 0.000 0.543