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 2pk2_1_D DATA FIRST_RESID 8 DATA SEQUENCE NNKRWYFTRE QLENSPSRRF GVDPDKELSY RQQAANLLQD MGQRLNVSQL DATA SEQUENCE TINTAIVYMH RFYMIQSFTR FPGNSVAPAA LFLAAKVEEQ PKKLEHVIKV DATA SEQUENCE AHTCLHPQES LPDTRSEAYL QQVQDLVILE SIILQTLGFE LTIDHPHTHV DATA SEQUENCE VKCTQLVRAS KDLAQTSYFM ATNSLHLTTF SLQYTPPVVA CVCIHLACKW DATA SEQUENCE SNWEIPVSTD GKHWWEYVDA TVTLELLDEL THEFLQILEK TPNRLKRIWN DATA SEQUENCE WRACEA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.516 175.510 0.010 0.000 1.280 8 N CA 0.000 53.074 53.050 0.040 0.000 0.885 8 N CB 0.000 38.504 38.487 0.028 0.000 1.341 9 N N -0.265 118.634 118.700 0.332 0.000 2.166 9 N HA 0.299 5.040 4.740 0.003 0.000 0.213 9 N C -0.724 174.949 175.510 0.272 0.000 1.222 9 N CA 0.272 53.472 53.050 0.250 0.000 0.900 9 N CB 1.312 39.917 38.487 0.196 0.000 1.055 9 N HN 0.426 nan 8.380 nan 0.000 0.515 10 K N -0.286 120.297 120.400 0.305 0.000 3.324 10 K HA 0.005 4.327 4.320 0.003 0.000 0.384 10 K C -1.114 175.401 176.600 -0.142 0.000 1.159 10 K CA -0.118 56.257 56.287 0.147 0.000 0.926 10 K CB 0.695 33.247 32.500 0.087 0.000 1.352 10 K HN 0.232 nan 8.250 nan 0.000 0.433 11 R N 0.235 120.584 120.500 -0.252 0.000 3.954 11 R HA -0.214 4.128 4.340 0.003 0.000 0.422 11 R C -0.850 174.943 176.300 -0.845 0.000 1.091 11 R CA 2.216 57.981 56.100 -0.558 0.000 1.168 11 R CB -1.974 27.961 30.300 -0.608 0.000 1.752 11 R HN 0.678 nan 8.270 nan 0.000 0.547 12 W N -0.298 120.771 121.300 -0.386 0.000 2.777 12 W HA 0.321 4.983 4.660 0.002 0.000 0.260 12 W C 0.272 176.578 176.519 -0.355 0.000 1.194 12 W CA -0.396 56.729 57.345 -0.367 0.000 1.447 12 W CB 0.193 29.417 29.460 -0.394 0.000 1.009 12 W HN 0.019 nan 8.180 nan 0.000 0.613 13 Y N 0.904 121.230 120.300 0.042 0.000 2.393 13 Y HA 0.327 4.879 4.550 0.003 0.000 0.338 13 Y C -0.136 175.658 175.900 -0.177 0.000 1.029 13 Y CA -1.055 57.058 58.100 0.021 0.000 1.239 13 Y CB -0.419 38.031 38.460 -0.017 0.000 1.170 13 Y HN -0.324 nan 8.280 nan 0.000 0.515 14 F N 0.820 120.831 119.950 0.102 0.000 2.450 14 F HA 0.448 4.977 4.527 0.003 0.000 0.328 14 F C 1.111 176.897 175.800 -0.024 0.000 1.068 14 F CA -0.947 57.069 58.000 0.027 0.000 1.007 14 F CB 1.220 40.231 39.000 0.019 0.000 1.251 14 F HN 0.512 nan 8.300 nan 0.000 0.492 15 T N -1.116 113.528 114.554 0.149 0.000 2.889 15 T HA 0.270 4.622 4.350 0.003 0.000 0.340 15 T C 1.175 175.893 174.700 0.030 0.000 1.145 15 T CA -0.211 61.912 62.100 0.039 0.000 0.986 15 T CB 0.720 69.599 68.868 0.020 0.000 1.461 15 T HN 0.505 nan 8.240 nan 0.000 0.541 16 R N 0.295 120.791 120.500 -0.007 0.000 2.048 16 R HA 0.245 4.587 4.340 0.003 0.000 0.221 16 R C 3.225 179.526 176.300 0.001 0.000 1.174 16 R CA 1.789 57.883 56.100 -0.010 0.000 0.971 16 R CB -1.458 28.828 30.300 -0.023 0.000 0.863 16 R HN 0.882 nan 8.270 nan 0.000 0.439 17 E N 1.263 121.462 120.200 -0.001 0.000 2.130 17 E HA -0.259 4.092 4.350 0.003 0.000 0.196 17 E C 1.853 178.457 176.600 0.007 0.000 0.998 17 E CA 1.714 58.113 56.400 -0.002 0.000 0.806 17 E CB -0.717 28.981 29.700 -0.004 0.000 0.738 17 E HN 0.453 nan 8.360 nan 0.000 0.459 18 Q N -1.277 118.543 119.800 0.033 0.000 2.224 18 Q HA -0.001 4.341 4.340 0.003 0.000 0.203 18 Q C 1.906 177.919 176.000 0.021 0.000 0.970 18 Q CA 0.719 56.562 55.803 0.067 0.000 0.865 18 Q CB 0.030 28.869 28.738 0.168 0.000 0.922 18 Q HN 0.441 nan 8.270 nan 0.000 0.445 19 L N 0.508 121.737 121.223 0.011 0.000 2.558 19 L HA -0.010 4.331 4.340 0.003 0.000 0.225 19 L C 1.353 178.201 176.870 -0.036 0.000 1.128 19 L CA 1.043 55.861 54.840 -0.035 0.000 0.868 19 L CB -0.040 42.016 42.059 -0.004 0.000 1.006 19 L HN 0.071 nan 8.230 nan 0.000 0.454 20 E N -0.279 119.907 120.200 -0.024 0.000 2.075 20 E HA -0.073 4.278 4.350 0.003 0.000 0.190 20 E C 1.165 177.744 176.600 -0.035 0.000 0.969 20 E CA 0.477 56.861 56.400 -0.026 0.000 0.815 20 E CB -0.208 29.479 29.700 -0.020 0.000 0.776 20 E HN 0.221 nan 8.360 nan 0.000 0.457 21 N N 1.010 119.688 118.700 -0.036 0.000 3.111 21 N HA 0.026 4.768 4.740 0.003 0.000 0.302 21 N C -1.002 174.468 175.510 -0.066 0.000 1.317 21 N CA -0.020 53.002 53.050 -0.047 0.000 1.151 21 N CB -0.066 38.400 38.487 -0.035 0.000 1.456 21 N HN -0.153 nan 8.380 nan 0.000 0.547 22 S N 0.865 116.527 115.700 -0.064 0.000 2.600 22 S HA 0.136 4.608 4.470 0.003 0.000 0.265 22 S C -1.314 173.245 174.600 -0.069 0.000 1.325 22 S CA -0.952 57.210 58.200 -0.064 0.000 1.002 22 S CB 0.876 64.069 63.200 -0.011 0.000 0.921 22 S HN 0.330 nan 8.310 nan 0.000 0.554 23 P HA -0.038 nan 4.420 nan 0.000 0.218 23 P C 1.071 178.302 177.300 -0.116 0.000 1.148 23 P CA 0.985 64.021 63.100 -0.106 0.000 0.822 23 P CB -0.011 31.729 31.700 0.067 0.000 0.784 24 S N -1.043 114.733 115.700 0.127 0.000 2.474 24 S HA -0.073 4.399 4.470 0.003 0.000 0.235 24 S C 1.849 176.505 174.600 0.094 0.000 0.997 24 S CA 0.822 59.172 58.200 0.250 0.000 0.949 24 S CB -0.419 62.983 63.200 0.337 0.000 0.766 24 S HN 0.031 nan 8.310 nan 0.000 0.517 25 R N 1.851 122.338 120.500 -0.023 0.000 2.062 25 R HA 0.112 4.454 4.340 0.003 0.000 0.231 25 R C 2.210 178.454 176.300 -0.094 0.000 1.136 25 R CA 1.303 57.376 56.100 -0.046 0.000 0.948 25 R CB -0.570 29.693 30.300 -0.061 0.000 0.845 25 R HN 0.278 nan 8.270 nan 0.000 0.430 26 R N -0.692 119.661 120.500 -0.245 0.000 2.159 26 R HA -0.083 4.259 4.340 0.003 0.000 0.237 26 R C 1.769 177.907 176.300 -0.270 0.000 1.131 26 R CA 1.366 57.267 56.100 -0.332 0.000 0.982 26 R CB -0.360 29.610 30.300 -0.550 0.000 0.868 26 R HN 0.186 nan 8.270 nan 0.000 0.453 27 F N -1.522 118.458 119.950 0.050 0.000 2.220 27 F HA 0.334 4.863 4.527 0.003 0.000 0.290 27 F C 1.363 177.190 175.800 0.046 0.000 1.080 27 F CA 0.700 58.730 58.000 0.050 0.000 1.318 27 F CB -0.084 38.958 39.000 0.069 0.000 1.063 27 F HN 0.122 nan 8.300 nan 0.000 0.498 28 G N 0.430 109.363 108.800 0.221 0.000 2.618 28 G HA2 0.294 4.256 3.960 0.003 0.000 0.234 28 G HA3 0.294 4.256 3.960 0.003 0.000 0.234 28 G C -1.544 173.436 174.900 0.134 0.000 2.826 28 G CA -0.616 44.567 45.100 0.138 0.000 0.836 28 G HN 0.069 nan 8.290 nan 0.000 0.498 29 V N 0.186 120.170 119.914 0.117 0.000 2.577 29 V HA 0.477 4.599 4.120 0.003 0.000 0.303 29 V C -0.219 175.884 176.094 0.015 0.000 1.042 29 V CA -1.338 61.015 62.300 0.089 0.000 0.872 29 V CB 1.920 33.846 31.823 0.170 0.000 0.998 29 V HN 0.354 nan 8.190 nan 0.000 0.423 30 D N 6.463 126.843 120.400 -0.033 0.000 2.472 30 D HA 0.097 4.738 4.640 0.003 0.000 0.237 30 D C -1.194 175.061 176.300 -0.074 0.000 1.141 30 D CA -1.168 52.798 54.000 -0.056 0.000 0.875 30 D CB 1.972 42.726 40.800 -0.076 0.000 1.192 30 D HN 0.280 nan 8.370 nan 0.000 0.450 31 P HA -0.168 nan 4.420 nan 0.000 0.216 31 P C 0.605 177.853 177.300 -0.087 0.000 1.150 31 P CA 1.320 64.384 63.100 -0.060 0.000 0.843 31 P CB 0.343 32.016 31.700 -0.045 0.000 0.787 32 D N -0.447 119.896 120.400 -0.096 0.000 2.183 32 D HA -0.121 4.521 4.640 0.003 0.000 0.203 32 D C 1.921 178.109 176.300 -0.187 0.000 0.969 32 D CA 0.909 54.838 54.000 -0.117 0.000 0.842 32 D CB -0.080 40.661 40.800 -0.099 0.000 0.957 32 D HN 0.084 nan 8.370 nan 0.000 0.484 33 K N 1.615 121.883 120.400 -0.219 0.000 1.985 33 K HA -0.162 4.160 4.320 0.003 0.000 0.210 33 K C 1.978 178.268 176.600 -0.517 0.000 1.047 33 K CA 1.169 57.231 56.287 -0.375 0.000 0.932 33 K CB -0.521 31.792 32.500 -0.312 0.000 0.716 33 K HN 0.155 nan 8.250 nan 0.000 0.439 34 E N 0.159 120.162 120.200 -0.329 0.000 2.160 34 E HA -0.208 4.143 4.350 0.003 0.000 0.195 34 E C 1.938 178.275 176.600 -0.439 0.000 0.991 34 E CA 1.280 57.448 56.400 -0.386 0.000 0.810 34 E CB -0.207 29.390 29.700 -0.172 0.000 0.742 34 E HN 0.287 nan 8.360 nan 0.000 0.466 35 L N -0.106 120.956 121.223 -0.269 0.000 2.201 35 L HA -0.058 4.284 4.340 0.003 0.000 0.212 35 L C 2.257 179.016 176.870 -0.185 0.000 1.105 35 L CA 1.582 56.310 54.840 -0.186 0.000 0.775 35 L CB -0.264 41.724 42.059 -0.118 0.000 0.913 35 L HN 0.015 nan 8.230 nan 0.000 0.440 36 S N -1.584 113.956 115.700 -0.267 0.000 2.377 36 S HA -0.082 4.390 4.470 0.003 0.000 0.223 36 S C 1.809 176.290 174.600 -0.197 0.000 1.030 36 S CA 0.626 58.684 58.200 -0.238 0.000 0.970 36 S CB -0.369 62.644 63.200 -0.312 0.000 0.830 36 S HN 0.566 nan 8.310 nan 0.000 0.473 37 Y N 2.208 122.310 120.300 -0.330 0.000 2.081 37 Y HA -0.121 4.430 4.550 0.001 0.000 0.280 37 Y C 2.466 178.235 175.900 -0.217 0.000 1.163 37 Y CA 1.263 59.130 58.100 -0.390 0.000 1.135 37 Y CB -0.863 37.030 38.460 -0.946 0.000 0.970 37 Y HN 0.177 nan 8.280 nan 0.000 0.498 38 R N 0.061 120.509 120.500 -0.086 0.000 2.147 38 R HA -0.263 4.079 4.340 0.003 0.000 0.225 38 R C 2.304 178.730 176.300 0.210 0.000 1.120 38 R CA 2.276 58.485 56.100 0.182 0.000 0.891 38 R CB -0.741 29.625 30.300 0.111 0.000 0.822 38 R HN 0.447 nan 8.270 nan 0.000 0.433 39 Q N 0.352 120.243 119.800 0.151 0.000 2.118 39 Q HA -0.323 4.018 4.340 0.003 0.000 0.211 39 Q C 2.250 178.300 176.000 0.082 0.000 0.998 39 Q CA 2.042 57.925 55.803 0.134 0.000 0.872 39 Q CB -0.284 28.502 28.738 0.080 0.000 0.925 39 Q HN 0.395 nan 8.270 nan 0.000 0.414 40 Q N 0.255 120.089 119.800 0.057 0.000 2.050 40 Q HA -0.133 4.208 4.340 0.003 0.000 0.202 40 Q C 2.189 178.220 176.000 0.052 0.000 0.980 40 Q CA 1.627 57.456 55.803 0.044 0.000 0.840 40 Q CB -0.311 28.452 28.738 0.042 0.000 0.898 40 Q HN 0.496 nan 8.270 nan 0.000 0.424 41 A N 0.359 123.238 122.820 0.097 0.000 2.024 41 A HA -0.152 4.170 4.320 0.003 0.000 0.220 41 A C 2.161 179.765 177.584 0.033 0.000 1.164 41 A CA 1.585 53.683 52.037 0.101 0.000 0.643 41 A CB -0.797 18.322 19.000 0.198 0.000 0.806 41 A HN 0.430 nan 8.150 nan 0.000 0.451 42 A N -0.153 122.667 122.820 0.000 0.000 2.067 42 A HA -0.141 4.181 4.320 0.003 0.000 0.219 42 A C 1.928 179.370 177.584 -0.236 0.000 1.158 42 A CA 1.614 53.544 52.037 -0.178 0.000 0.661 42 A CB -0.530 18.345 19.000 -0.210 0.000 0.801 42 A HN 0.515 nan 8.150 nan 0.000 0.452 43 N N -0.398 118.242 118.700 -0.100 0.000 2.331 43 N HA -0.059 4.683 4.740 0.003 0.000 0.180 43 N C 1.012 176.483 175.510 -0.065 0.000 1.019 43 N CA 0.694 53.701 53.050 -0.072 0.000 0.881 43 N CB -0.262 38.212 38.487 -0.021 0.000 0.972 43 N HN 0.340 nan 8.380 nan 0.000 0.435 44 L N 0.304 121.496 121.223 -0.053 0.000 2.688 44 L HA 0.319 4.660 4.340 0.003 0.000 0.234 44 L C 0.748 177.587 176.870 -0.053 0.000 1.192 44 L CA 0.394 55.208 54.840 -0.042 0.000 0.984 44 L CB -0.005 42.040 42.059 -0.023 0.000 1.232 44 L HN 0.076 nan 8.230 nan 0.000 0.465 45 L N -2.442 118.726 121.223 -0.091 0.000 2.758 45 L HA 0.203 4.544 4.340 0.003 0.000 0.234 45 L C 1.926 178.736 176.870 -0.100 0.000 1.049 45 L CA 0.130 54.913 54.840 -0.095 0.000 0.908 45 L CB 0.020 42.002 42.059 -0.128 0.000 1.362 45 L HN 0.145 nan 8.230 nan 0.000 0.499 46 Q N 0.289 120.006 119.800 -0.140 0.000 2.013 46 Q HA -0.069 4.272 4.340 0.003 0.000 0.195 46 Q C 1.406 177.384 176.000 -0.036 0.000 0.974 46 Q CA 1.640 57.391 55.803 -0.086 0.000 0.826 46 Q CB 0.034 28.715 28.738 -0.095 0.000 0.895 46 Q HN 0.171 nan 8.270 nan 0.000 0.448 47 D N -0.657 119.723 120.400 -0.033 0.000 2.363 47 D HA -0.019 4.623 4.640 0.003 0.000 0.226 47 D C 1.349 177.640 176.300 -0.015 0.000 1.020 47 D CA 0.275 54.269 54.000 -0.010 0.000 0.892 47 D CB 0.225 41.024 40.800 -0.001 0.000 0.900 47 D HN 0.314 nan 8.370 nan 0.000 0.531 48 M N -0.854 118.728 119.600 -0.030 0.000 2.557 48 M HA 0.075 4.557 4.480 0.003 0.000 0.262 48 M C 1.919 178.198 176.300 -0.035 0.000 1.168 48 M CA 0.752 56.033 55.300 -0.031 0.000 1.194 48 M CB 0.255 32.832 32.600 -0.038 0.000 1.311 48 M HN -0.065 nan 8.290 nan 0.000 0.489 49 G N -0.317 108.462 108.800 -0.035 0.000 2.509 49 G HA2 -0.190 3.772 3.960 0.003 0.000 0.218 49 G HA3 -0.190 3.772 3.960 0.003 0.000 0.218 49 G C 1.228 176.116 174.900 -0.020 0.000 1.124 49 G CA 0.271 45.352 45.100 -0.031 0.000 0.776 49 G HN 0.518 nan 8.290 nan 0.000 0.547 50 Q N -0.558 119.236 119.800 -0.010 0.000 2.364 50 Q HA 0.075 4.417 4.340 0.003 0.000 0.207 50 Q C 2.605 178.610 176.000 0.008 0.000 0.970 50 Q CA 0.330 56.136 55.803 0.005 0.000 0.888 50 Q CB 0.016 28.763 28.738 0.014 0.000 0.951 50 Q HN 0.384 nan 8.270 nan 0.000 0.469 51 R N -0.317 120.181 120.500 -0.005 0.000 2.127 51 R HA 0.026 4.368 4.340 0.003 0.000 0.217 51 R C 1.610 177.894 176.300 -0.026 0.000 1.074 51 R CA 0.542 56.642 56.100 0.000 0.000 0.991 51 R CB 0.176 30.473 30.300 -0.004 0.000 0.895 51 R HN 0.198 nan 8.270 nan 0.000 0.450 52 L N 0.325 121.503 121.223 -0.076 0.000 2.599 52 L HA 0.072 4.414 4.340 0.003 0.000 0.230 52 L C 0.562 177.424 176.870 -0.012 0.000 1.141 52 L CA 0.433 55.213 54.840 -0.100 0.000 0.877 52 L CB -0.341 41.639 42.059 -0.132 0.000 1.009 52 L HN 0.310 nan 8.230 nan 0.000 0.447 53 N N -1.218 117.486 118.700 0.005 0.000 2.753 53 N HA -0.197 4.544 4.740 0.003 0.000 0.251 53 N C 0.193 175.715 175.510 0.021 0.000 1.097 53 N CA -0.056 53.007 53.050 0.023 0.000 0.786 53 N CB -0.399 38.111 38.487 0.039 0.000 1.137 53 N HN 0.092 nan 8.380 nan 0.000 0.566 54 V N 0.705 120.628 119.914 0.014 0.000 3.003 54 V HA 0.177 4.299 4.120 0.003 0.000 0.305 54 V C 0.842 176.947 176.094 0.018 0.000 1.078 54 V CA 0.074 62.385 62.300 0.019 0.000 1.083 54 V CB 1.698 33.533 31.823 0.019 0.000 1.039 54 V HN 0.286 nan 8.190 nan 0.000 0.481 55 S N 2.604 118.315 115.700 0.018 0.000 2.549 55 S HA -0.007 4.464 4.470 0.003 0.000 0.286 55 S C 0.965 175.573 174.600 0.014 0.000 1.314 55 S CA 0.150 58.359 58.200 0.016 0.000 1.062 55 S CB 0.984 64.192 63.200 0.013 0.000 0.865 55 S HN 0.812 nan 8.310 nan 0.000 0.498 56 Q N 3.749 123.560 119.800 0.017 0.000 2.173 56 Q HA -0.184 4.158 4.340 0.003 0.000 0.208 56 Q C 1.812 177.799 176.000 -0.022 0.000 0.989 56 Q CA 2.669 58.481 55.803 0.014 0.000 0.872 56 Q CB -0.645 28.121 28.738 0.047 0.000 0.909 56 Q HN 0.888 nan 8.270 nan 0.000 0.420 57 L N -2.428 118.774 121.223 -0.035 0.000 2.313 57 L HA 0.106 4.448 4.340 0.003 0.000 0.214 57 L C 1.841 178.723 176.870 0.019 0.000 1.119 57 L CA 1.744 56.546 54.840 -0.063 0.000 0.809 57 L CB -0.707 41.320 42.059 -0.053 0.000 0.933 57 L HN -0.058 nan 8.230 nan 0.000 0.449 58 T N 0.266 114.827 114.554 0.012 0.000 2.904 58 T HA 0.050 4.402 4.350 0.003 0.000 0.267 58 T C 1.828 176.543 174.700 0.025 0.000 1.059 58 T CA 1.865 63.976 62.100 0.018 0.000 1.137 58 T CB -0.225 68.654 68.868 0.019 0.000 0.879 58 T HN 0.324 nan 8.240 nan 0.000 0.467 59 I N 1.002 121.584 120.570 0.021 0.000 2.494 59 I HA -0.045 4.127 4.170 0.003 0.000 0.250 59 I C 2.275 178.406 176.117 0.024 0.000 1.112 59 I CA 0.457 61.765 61.300 0.015 0.000 1.438 59 I CB -0.137 37.866 38.000 0.005 0.000 1.111 59 I HN 0.071 nan 8.210 nan 0.000 0.431 60 N N 0.550 119.269 118.700 0.033 0.000 2.094 60 N HA -0.181 4.561 4.740 0.003 0.000 0.191 60 N C 1.786 177.384 175.510 0.147 0.000 1.023 60 N CA 2.090 55.138 53.050 -0.005 0.000 0.857 60 N CB -0.687 37.608 38.487 -0.319 0.000 1.013 60 N HN 0.325 nan 8.380 nan 0.000 0.426 61 T N 0.762 115.483 114.554 0.278 0.000 2.833 61 T HA -0.017 4.334 4.350 0.003 0.000 0.269 61 T C 1.990 176.514 174.700 -0.292 0.000 1.054 61 T CA 1.151 63.214 62.100 -0.062 0.000 1.135 61 T CB -0.272 68.457 68.868 -0.232 0.000 0.869 61 T HN 0.341 nan 8.240 nan 0.000 0.466 62 A N 2.154 124.912 122.820 -0.103 0.000 1.877 62 A HA -0.042 4.280 4.320 0.003 0.000 0.216 62 A C 2.258 179.819 177.584 -0.037 0.000 1.186 62 A CA 1.151 53.171 52.037 -0.028 0.000 0.620 62 A CB -0.671 18.343 19.000 0.023 0.000 0.822 62 A HN 0.446 nan 8.150 nan 0.000 0.443 63 I N 0.346 120.878 120.570 -0.064 0.000 2.335 63 I HA -0.196 3.975 4.170 0.003 0.000 0.251 63 I C 2.368 178.406 176.117 -0.132 0.000 1.129 63 I CA 1.263 62.499 61.300 -0.105 0.000 1.402 63 I CB -1.445 36.461 38.000 -0.156 0.000 1.069 63 I HN 0.139 nan 8.210 nan 0.000 0.424 64 V N 0.331 120.159 119.914 -0.143 0.000 2.407 64 V HA -0.282 3.840 4.120 0.003 0.000 0.248 64 V C 2.430 178.509 176.094 -0.025 0.000 1.055 64 V CA 1.745 63.973 62.300 -0.121 0.000 1.049 64 V CB -0.936 30.759 31.823 -0.213 0.000 0.662 64 V HN 0.234 nan 8.190 nan 0.000 0.455 65 Y N -1.345 118.950 120.300 -0.009 0.000 2.220 65 Y HA -0.081 4.471 4.550 0.002 0.000 0.291 65 Y C 2.467 178.395 175.900 0.046 0.000 1.129 65 Y CA 0.956 59.040 58.100 -0.027 0.000 1.161 65 Y CB -0.660 37.761 38.460 -0.066 0.000 0.997 65 Y HN 0.128 nan 8.280 nan 0.000 0.522 66 M N -0.548 119.195 119.600 0.238 0.000 2.086 66 M HA -0.252 4.230 4.480 0.003 0.000 0.261 66 M C 1.811 178.421 176.300 0.517 0.000 1.067 66 M CA 2.013 57.493 55.300 0.299 0.000 1.116 66 M CB -0.725 32.077 32.600 0.337 0.000 1.348 66 M HN 0.273 nan 8.290 nan 0.000 0.407 67 H N -0.051 119.194 119.070 0.292 0.000 2.387 67 H HA -0.055 4.503 4.556 0.002 0.000 0.299 67 H C 2.128 177.622 175.328 0.277 0.000 1.090 67 H CA 1.807 58.034 56.048 0.299 0.000 1.332 67 H CB -0.159 29.733 29.762 0.218 0.000 1.386 67 H HN 0.370 nan 8.280 nan 0.000 0.516 68 R N -1.013 119.710 120.500 0.372 0.000 2.066 68 R HA -0.003 4.339 4.340 0.003 0.000 0.224 68 R C 2.032 178.504 176.300 0.286 0.000 1.122 68 R CA 0.793 57.115 56.100 0.370 0.000 0.974 68 R CB -0.553 29.938 30.300 0.318 0.000 0.871 68 R HN 0.202 nan 8.270 nan 0.000 0.435 69 F N 0.393 120.350 119.950 0.013 0.000 2.111 69 F HA -0.303 4.225 4.527 0.002 0.000 0.300 69 F C 1.046 176.607 175.800 -0.399 0.000 1.088 69 F CA 1.665 59.498 58.000 -0.279 0.000 1.243 69 F CB -0.136 38.522 39.000 -0.569 0.000 0.996 69 F HN 0.055 nan 8.300 nan 0.000 0.483 70 Y N -0.779 119.493 120.300 -0.046 0.000 2.462 70 Y HA 0.106 4.658 4.550 0.003 0.000 0.293 70 Y C 1.477 177.295 175.900 -0.138 0.000 1.195 70 Y CA -0.006 57.958 58.100 -0.228 0.000 1.276 70 Y CB -0.510 37.685 38.460 -0.441 0.000 1.082 70 Y HN 0.072 nan 8.280 nan 0.000 0.514 71 M N -0.724 118.846 119.600 -0.049 0.000 2.453 71 M HA 0.195 4.677 4.480 0.003 0.000 0.239 71 M C 0.118 176.341 176.300 -0.129 0.000 1.151 71 M CA 0.790 55.981 55.300 -0.183 0.000 0.989 71 M CB 0.064 32.374 32.600 -0.483 0.000 1.548 71 M HN 0.349 nan 8.290 nan 0.000 0.479 72 I N -2.278 118.194 120.570 -0.165 0.000 5.080 72 I HA 0.017 4.189 4.170 0.003 0.000 0.356 72 I C 0.931 176.891 176.117 -0.262 0.000 1.231 72 I CA 0.177 61.368 61.300 -0.183 0.000 1.458 72 I CB 0.456 38.334 38.000 -0.202 0.000 1.672 72 I HN 0.073 nan 8.210 nan 0.000 0.568 73 Q N -0.038 119.500 119.800 -0.436 0.000 3.067 73 Q HA 0.655 4.997 4.340 0.003 0.000 0.200 73 Q C -0.356 175.709 176.000 0.108 0.000 1.068 73 Q CA -0.494 55.069 55.803 -0.399 0.000 0.800 73 Q CB 1.305 29.188 28.738 -1.425 0.000 2.832 73 Q HN 0.030 nan 8.270 nan 0.000 0.405 74 S N -1.694 114.241 115.700 0.392 0.000 2.579 74 S HA 0.486 4.958 4.470 0.003 0.000 0.272 74 S C -0.525 174.384 174.600 0.514 0.000 1.141 74 S CA -0.538 57.981 58.200 0.532 0.000 0.843 74 S CB 0.602 64.114 63.200 0.519 0.000 1.122 74 S HN 0.452 nan 8.310 nan 0.000 0.468 75 F N 1.135 121.236 119.950 0.253 0.000 2.569 75 F HA 0.060 4.588 4.527 0.002 0.000 0.295 75 F C 2.572 178.301 175.800 -0.118 0.000 1.115 75 F CA 1.158 59.082 58.000 -0.128 0.000 1.450 75 F CB -0.160 38.576 39.000 -0.440 0.000 1.107 75 F HN 0.658 nan 8.300 nan 0.000 0.563 76 T N -0.996 113.656 114.554 0.163 0.000 2.851 76 T HA -0.082 4.269 4.350 0.003 0.000 0.262 76 T C 1.924 176.583 174.700 -0.069 0.000 1.043 76 T CA 0.927 63.048 62.100 0.035 0.000 1.140 76 T CB -0.285 68.603 68.868 0.034 0.000 0.872 76 T HN 0.208 nan 8.240 nan 0.000 0.446 77 R N 1.124 121.537 120.500 -0.144 0.000 2.051 77 R HA 0.181 4.522 4.340 0.003 0.000 0.225 77 R C 0.233 176.339 176.300 -0.324 0.000 1.155 77 R CA 0.651 56.515 56.100 -0.394 0.000 0.945 77 R CB -0.560 29.245 30.300 -0.824 0.000 0.840 77 R HN 0.386 nan 8.270 nan 0.000 0.432 78 F N 3.756 123.749 119.950 0.070 0.000 2.334 78 F HA 0.337 4.866 4.527 0.003 0.000 0.365 78 F C -1.983 173.887 175.800 0.117 0.000 1.124 78 F CA -3.006 55.065 58.000 0.119 0.000 1.166 78 F CB 0.547 39.689 39.000 0.237 0.000 1.355 78 F HN -0.097 nan 8.300 nan 0.000 0.532 79 P HA 0.096 nan 4.420 nan 0.000 0.276 79 P C 0.881 178.249 177.300 0.112 0.000 1.230 79 P CA -0.026 63.125 63.100 0.086 0.000 0.776 79 P CB 1.588 33.310 31.700 0.037 0.000 0.888 80 G N 3.870 112.730 108.800 0.100 0.000 2.485 80 G HA2 -0.294 3.668 3.960 0.003 0.000 0.221 80 G HA3 -0.294 3.668 3.960 0.003 0.000 0.221 80 G C 1.312 176.251 174.900 0.065 0.000 1.115 80 G CA 0.312 45.482 45.100 0.118 0.000 0.751 80 G HN 0.437 nan 8.290 nan 0.000 0.567 81 N N 0.632 119.360 118.700 0.047 0.000 2.096 81 N HA -0.160 4.582 4.740 0.003 0.000 0.195 81 N C 2.200 177.728 175.510 0.030 0.000 1.017 81 N CA 1.796 54.865 53.050 0.032 0.000 0.870 81 N CB -0.265 38.246 38.487 0.041 0.000 1.024 81 N HN 0.420 nan 8.380 nan 0.000 0.434 82 S N -0.862 114.858 115.700 0.033 0.000 2.524 82 S HA 0.147 4.619 4.470 0.003 0.000 0.222 82 S C 1.778 176.370 174.600 -0.013 0.000 1.040 82 S CA -0.209 57.999 58.200 0.014 0.000 0.915 82 S CB 0.027 63.239 63.200 0.019 0.000 0.831 82 S HN -0.001 nan 8.310 nan 0.000 0.492 83 V N 2.647 122.556 119.914 -0.007 0.000 2.469 83 V HA -0.107 4.014 4.120 0.003 0.000 0.251 83 V C 2.941 178.985 176.094 -0.082 0.000 1.064 83 V CA 1.860 64.107 62.300 -0.089 0.000 1.066 83 V CB -1.318 30.484 31.823 -0.036 0.000 0.667 83 V HN 0.611 nan 8.190 nan 0.000 0.461 84 A N 0.687 123.499 122.820 -0.014 0.000 1.841 84 A HA -0.078 4.244 4.320 0.003 0.000 0.214 84 A C 0.552 178.127 177.584 -0.016 0.000 1.195 84 A CA 1.846 53.880 52.037 -0.005 0.000 0.611 84 A CB -1.898 17.105 19.000 0.007 0.000 0.835 84 A HN 0.540 nan 8.150 nan 0.000 0.443 85 P HA -0.070 nan 4.420 nan 0.000 0.220 85 P C 1.539 178.820 177.300 -0.031 0.000 1.148 85 P CA 1.688 64.764 63.100 -0.039 0.000 0.803 85 P CB -0.075 31.589 31.700 -0.060 0.000 0.782 86 A N 0.268 123.063 122.820 -0.043 0.000 1.873 86 A HA -0.017 4.305 4.320 0.003 0.000 0.215 86 A C 2.299 179.884 177.584 0.001 0.000 1.186 86 A CA 1.922 53.939 52.037 -0.033 0.000 0.616 86 A CB -1.516 17.421 19.000 -0.106 0.000 0.823 86 A HN 0.198 nan 8.150 nan 0.000 0.442 87 A N -1.279 121.514 122.820 -0.045 0.000 2.067 87 A HA 0.174 4.496 4.320 0.003 0.000 0.217 87 A C 1.700 179.358 177.584 0.124 0.000 1.156 87 A CA 1.103 53.149 52.037 0.016 0.000 0.683 87 A CB -0.295 18.711 19.000 0.009 0.000 0.808 87 A HN 0.462 nan 8.150 nan 0.000 0.455 88 L N -1.388 119.891 121.223 0.093 0.000 2.645 88 L HA 0.245 4.586 4.340 0.003 0.000 0.235 88 L C 1.100 178.091 176.870 0.200 0.000 1.150 88 L CA 0.669 55.572 54.840 0.106 0.000 0.911 88 L CB -0.997 41.087 42.059 0.042 0.000 1.077 88 L HN 0.412 nan 8.230 nan 0.000 0.438 89 F N -1.820 118.129 119.950 -0.002 0.000 2.557 89 F HA 0.125 4.654 4.527 0.003 0.000 0.278 89 F C 1.807 177.611 175.800 0.007 0.000 1.051 89 F CA 0.291 58.287 58.000 -0.006 0.000 1.357 89 F CB -0.061 38.925 39.000 -0.025 0.000 1.104 89 F HN -0.022 nan 8.300 nan 0.000 0.654 90 L N 0.594 121.850 121.223 0.055 0.000 2.046 90 L HA -0.071 4.271 4.340 0.003 0.000 0.208 90 L C 2.632 179.556 176.870 0.089 0.000 1.077 90 L CA 1.952 56.762 54.840 -0.049 0.000 0.747 90 L CB -1.419 40.528 42.059 -0.187 0.000 0.896 90 L HN 0.154 nan 8.230 nan 0.000 0.432 91 A N -0.812 122.134 122.820 0.211 0.000 1.877 91 A HA -0.123 4.199 4.320 0.003 0.000 0.216 91 A C 2.476 180.101 177.584 0.068 0.000 1.186 91 A CA 1.752 53.886 52.037 0.161 0.000 0.620 91 A CB -1.044 18.026 19.000 0.116 0.000 0.822 91 A HN 0.392 nan 8.150 nan 0.000 0.443 92 A N 0.391 123.256 122.820 0.075 0.000 1.848 92 A HA -0.293 4.029 4.320 0.003 0.000 0.217 92 A C 2.071 179.656 177.584 0.002 0.000 1.220 92 A CA 2.373 54.447 52.037 0.061 0.000 0.645 92 A CB -0.862 18.227 19.000 0.147 0.000 0.842 92 A HN 0.556 nan 8.150 nan 0.000 0.451 93 K N -0.677 119.677 120.400 -0.078 0.000 2.059 93 K HA -0.135 4.186 4.320 0.003 0.000 0.212 93 K C 1.783 178.346 176.600 -0.063 0.000 1.050 93 K CA 1.593 57.811 56.287 -0.115 0.000 0.927 93 K CB -0.694 31.656 32.500 -0.251 0.000 0.714 93 K HN 0.282 nan 8.250 nan 0.000 0.447 94 V N 2.006 121.894 119.914 -0.045 0.000 2.380 94 V HA -0.208 3.914 4.120 0.003 0.000 0.251 94 V C 0.920 177.005 176.094 -0.014 0.000 1.063 94 V CA 1.499 63.789 62.300 -0.017 0.000 1.055 94 V CB -0.517 31.319 31.823 0.022 0.000 0.657 94 V HN 0.351 nan 8.190 nan 0.000 0.455 95 E N 0.137 120.333 120.200 -0.008 0.000 2.343 95 E HA 0.060 4.411 4.350 0.003 0.000 0.269 95 E C 1.010 177.607 176.600 -0.005 0.000 1.047 95 E CA -0.205 56.192 56.400 -0.005 0.000 0.874 95 E CB 1.068 30.770 29.700 0.003 0.000 1.033 95 E HN 0.373 nan 8.360 nan 0.000 0.409 96 E N 2.180 122.378 120.200 -0.002 0.000 2.331 96 E HA -0.186 4.165 4.350 0.003 0.000 0.199 96 E C 0.143 176.747 176.600 0.007 0.000 1.008 96 E CA 1.106 57.506 56.400 -0.001 0.000 0.843 96 E CB 0.182 29.882 29.700 0.001 0.000 0.761 96 E HN 0.395 nan 8.360 nan 0.000 0.507 97 Q N 0.614 120.423 119.800 0.015 0.000 2.700 97 Q HA 0.348 4.690 4.340 0.003 0.000 0.249 97 Q C -2.508 173.518 176.000 0.044 0.000 1.033 97 Q CA -2.189 53.632 55.803 0.029 0.000 0.804 97 Q CB 1.483 30.240 28.738 0.031 0.000 1.164 97 Q HN 0.058 nan 8.270 nan 0.000 0.500 98 P HA 0.347 nan 4.420 nan 0.000 0.307 98 P C -0.414 176.973 177.300 0.146 0.000 1.306 98 P CA -0.375 62.782 63.100 0.094 0.000 0.742 98 P CB 1.021 32.750 31.700 0.048 0.000 1.349 99 K N -1.005 119.543 120.400 0.246 0.000 2.466 99 K HA 0.344 4.666 4.320 0.003 0.000 0.260 99 K C -0.156 176.601 176.600 0.261 0.000 1.011 99 K CA -0.882 55.529 56.287 0.205 0.000 0.871 99 K CB 1.512 34.078 32.500 0.109 0.000 1.404 99 K HN 0.360 nan 8.250 nan 0.000 0.450 100 K N 1.590 122.092 120.400 0.170 0.000 2.326 100 K HA 0.105 4.426 4.320 0.003 0.000 0.275 100 K C 1.159 177.723 176.600 -0.060 0.000 1.018 100 K CA -0.372 55.988 56.287 0.122 0.000 0.962 100 K CB 0.693 33.269 32.500 0.127 0.000 0.953 100 K HN 0.431 nan 8.250 nan 0.000 0.475 101 L N 1.867 122.998 121.223 -0.154 0.000 2.187 101 L HA -0.205 4.136 4.340 0.003 0.000 0.213 101 L C 2.139 178.900 176.870 -0.181 0.000 1.100 101 L CA 1.944 56.547 54.840 -0.395 0.000 0.765 101 L CB -0.196 41.722 42.059 -0.235 0.000 0.904 101 L HN 0.827 nan 8.230 nan 0.000 0.437 102 E N -1.505 118.698 120.200 0.005 0.000 2.122 102 E HA -0.236 4.116 4.350 0.003 0.000 0.190 102 E C 2.064 178.773 176.600 0.183 0.000 0.977 102 E CA 0.592 57.089 56.400 0.161 0.000 0.820 102 E CB -0.121 29.739 29.700 0.266 0.000 0.770 102 E HN 0.616 nan 8.360 nan 0.000 0.462 103 H N -0.597 118.479 119.070 0.010 0.000 2.448 103 H HA 0.012 4.569 4.556 0.002 0.000 0.292 103 H C 2.081 177.400 175.328 -0.016 0.000 1.035 103 H CA 0.702 56.755 56.048 0.009 0.000 1.349 103 H CB 0.553 30.323 29.762 0.013 0.000 1.425 103 H HN 0.070 nan 8.280 nan 0.000 0.539 104 V N 1.378 121.250 119.914 -0.069 0.000 2.469 104 V HA -0.260 3.862 4.120 0.003 0.000 0.251 104 V C 2.215 178.244 176.094 -0.108 0.000 1.064 104 V CA 1.657 63.854 62.300 -0.172 0.000 1.066 104 V CB -0.283 31.358 31.823 -0.305 0.000 0.667 104 V HN 0.461 nan 8.190 nan 0.000 0.461 105 I N -1.369 119.168 120.570 -0.055 0.000 3.228 105 I HA -0.021 4.151 4.170 0.003 0.000 0.279 105 I C 1.913 178.090 176.117 0.100 0.000 1.221 105 I CA 0.639 61.945 61.300 0.010 0.000 1.458 105 I CB -0.285 37.714 38.000 -0.001 0.000 1.105 105 I HN 0.144 nan 8.210 nan 0.000 0.445 106 K N 0.970 121.456 120.400 0.143 0.000 2.504 106 K HA 0.137 4.459 4.320 0.003 0.000 0.199 106 K C 1.201 177.924 176.600 0.204 0.000 1.028 106 K CA 0.107 56.512 56.287 0.196 0.000 1.164 106 K CB 0.557 33.186 32.500 0.214 0.000 0.877 106 K HN 0.153 nan 8.250 nan 0.000 0.508 107 V N -0.822 119.143 119.914 0.085 0.000 3.455 107 V HA 0.037 4.159 4.120 0.003 0.000 0.250 107 V C 1.854 177.972 176.094 0.039 0.000 1.230 107 V CA 0.915 63.223 62.300 0.013 0.000 1.105 107 V CB 0.791 32.519 31.823 -0.159 0.000 0.850 107 V HN 0.253 nan 8.190 nan 0.000 0.461 108 A N 0.060 122.912 122.820 0.052 0.000 1.873 108 A HA -0.269 4.053 4.320 0.003 0.000 0.215 108 A C 1.994 179.636 177.584 0.098 0.000 1.186 108 A CA 2.354 54.422 52.037 0.051 0.000 0.616 108 A CB -0.803 18.228 19.000 0.052 0.000 0.823 108 A HN 0.688 nan 8.150 nan 0.000 0.442 109 H N 0.375 119.505 119.070 0.100 0.000 2.267 109 H HA -0.135 4.422 4.556 0.003 0.000 0.297 109 H C 2.293 177.684 175.328 0.105 0.000 1.080 109 H CA 2.856 59.001 56.048 0.163 0.000 1.278 109 H CB -0.168 29.679 29.762 0.142 0.000 1.365 109 H HN 0.512 nan 8.280 nan 0.000 0.489 110 T N -2.033 112.675 114.554 0.256 0.000 2.977 110 T HA -0.175 4.177 4.350 0.003 0.000 0.271 110 T C 2.276 177.017 174.700 0.069 0.000 1.105 110 T CA 1.058 63.256 62.100 0.164 0.000 1.116 110 T CB -0.779 68.170 68.868 0.136 0.000 0.878 110 T HN 0.414 nan 8.240 nan 0.000 0.509 111 C N -0.188 119.129 119.300 0.029 0.000 2.568 111 C HA 0.416 4.878 4.460 0.003 0.000 0.284 111 C C 2.643 177.578 174.990 -0.091 0.000 1.338 111 C CA -0.238 58.767 59.018 -0.022 0.000 1.724 111 C CB -1.023 26.702 27.740 -0.024 0.000 2.131 111 C HN 0.512 nan 8.230 nan 0.000 0.513 112 L N -0.269 120.850 121.223 -0.173 0.000 2.022 112 L HA -0.011 4.331 4.340 0.003 0.000 0.204 112 L C 0.721 177.274 176.870 -0.528 0.000 1.076 112 L CA 1.212 55.812 54.840 -0.400 0.000 0.749 112 L CB -0.494 41.217 42.059 -0.580 0.000 0.903 112 L HN 0.466 nan 8.230 nan 0.000 0.439 113 H N 0.484 119.420 119.070 -0.223 0.000 2.628 113 H HA 0.199 4.756 4.556 0.002 0.000 0.250 113 H C -1.882 173.338 175.328 -0.179 0.000 1.442 113 H CA -1.947 53.932 56.048 -0.280 0.000 1.282 113 H CB 0.330 29.769 29.762 -0.539 0.000 1.487 113 H HN 0.197 nan 8.280 nan 0.000 0.544 114 P HA 0.043 nan 4.420 nan 0.000 0.255 114 P C 0.498 177.846 177.300 0.080 0.000 1.357 114 P CA 0.435 63.572 63.100 0.061 0.000 0.839 114 P CB 0.461 32.178 31.700 0.029 0.000 1.356 115 Q N -0.960 118.892 119.800 0.088 0.000 2.459 115 Q HA 0.130 4.472 4.340 0.003 0.000 0.260 115 Q C 0.340 176.410 176.000 0.116 0.000 0.828 115 Q CA -0.159 55.695 55.803 0.085 0.000 0.987 115 Q CB 0.366 29.139 28.738 0.059 0.000 1.216 115 Q HN 0.332 nan 8.270 nan 0.000 0.558 116 E N 1.867 122.157 120.200 0.149 0.000 2.413 116 E HA 0.111 4.463 4.350 0.003 0.000 0.263 116 E C -0.393 176.388 176.600 0.301 0.000 1.015 116 E CA -0.088 56.428 56.400 0.194 0.000 0.916 116 E CB 0.842 30.621 29.700 0.132 0.000 0.947 116 E HN -0.032 nan 8.360 nan 0.000 0.440 117 S N 1.432 117.217 115.700 0.142 0.000 2.549 117 S HA -0.060 4.412 4.470 0.003 0.000 0.278 117 S C 0.206 174.772 174.600 -0.057 0.000 1.344 117 S CA -0.418 57.812 58.200 0.049 0.000 1.025 117 S CB 0.244 63.450 63.200 0.010 0.000 0.851 117 S HN 0.326 nan 8.310 nan 0.000 0.530 118 L N 5.154 126.316 121.223 -0.103 0.000 2.514 118 L HA 0.198 4.540 4.340 0.003 0.000 0.280 118 L C -1.578 175.134 176.870 -0.262 0.000 1.223 118 L CA -0.936 53.778 54.840 -0.209 0.000 0.864 118 L CB 0.155 42.144 42.059 -0.116 0.000 1.118 118 L HN 0.505 nan 8.230 nan 0.000 0.494 119 P HA 0.141 nan 4.420 nan 0.000 0.273 119 P C -1.496 175.690 177.300 -0.189 0.000 1.250 119 P CA -0.350 62.606 63.100 -0.241 0.000 0.793 119 P CB 0.601 32.188 31.700 -0.188 0.000 1.011 120 D N -1.503 118.790 120.400 -0.178 0.000 2.646 120 D HA 0.229 4.871 4.640 0.003 0.000 0.245 120 D C 0.768 176.793 176.300 -0.459 0.000 1.099 120 D CA -0.464 53.398 54.000 -0.231 0.000 0.849 120 D CB 1.443 42.166 40.800 -0.128 0.000 1.448 120 D HN 0.062 nan 8.370 nan 0.000 0.489 121 T N 2.071 116.283 114.554 -0.570 0.000 2.995 121 T HA -0.065 4.286 4.350 0.003 0.000 0.269 121 T C 0.882 175.351 174.700 -0.384 0.000 1.091 121 T CA 1.031 62.586 62.100 -0.909 0.000 1.128 121 T CB 0.074 68.652 68.868 -0.484 0.000 0.891 121 T HN 0.352 nan 8.240 nan 0.000 0.492 122 R N 1.397 121.800 120.500 -0.162 0.000 2.767 122 R HA 0.358 4.699 4.340 0.003 0.000 0.377 122 R C -0.149 176.165 176.300 0.024 0.000 1.151 122 R CA -0.310 55.784 56.100 -0.011 0.000 1.046 122 R CB 0.419 30.705 30.300 -0.023 0.000 1.404 122 R HN 0.155 nan 8.270 nan 0.000 0.580 123 S N -0.991 114.746 115.700 0.061 0.000 2.501 123 S HA 0.267 4.739 4.470 0.003 0.000 0.301 123 S C 0.658 175.321 174.600 0.105 0.000 1.096 123 S CA -0.865 57.374 58.200 0.065 0.000 1.063 123 S CB 2.250 65.473 63.200 0.040 0.000 1.042 123 S HN 0.074 nan 8.310 nan 0.000 0.494 124 E N 2.185 122.422 120.200 0.061 0.000 2.209 124 E HA -0.033 4.318 4.350 0.003 0.000 0.196 124 E C 1.913 178.545 176.600 0.053 0.000 0.993 124 E CA 1.552 57.982 56.400 0.050 0.000 0.819 124 E CB -0.620 29.097 29.700 0.027 0.000 0.745 124 E HN 0.859 nan 8.360 nan 0.000 0.477 125 A N -1.114 121.745 122.820 0.064 0.000 2.168 125 A HA -0.111 4.210 4.320 0.003 0.000 0.215 125 A C 1.850 179.498 177.584 0.107 0.000 1.152 125 A CA 1.101 53.176 52.037 0.064 0.000 0.716 125 A CB -0.418 18.615 19.000 0.054 0.000 0.794 125 A HN 0.461 nan 8.150 nan 0.000 0.465 126 Y N -0.396 119.899 120.300 -0.008 0.000 2.506 126 Y HA 0.209 4.760 4.550 0.002 0.000 0.287 126 Y C 1.667 177.563 175.900 -0.007 0.000 1.147 126 Y CA 0.734 58.829 58.100 -0.009 0.000 1.241 126 Y CB -0.025 38.425 38.460 -0.016 0.000 1.279 126 Y HN 0.129 nan 8.280 nan 0.000 0.527 127 L N 0.756 122.006 121.223 0.046 0.000 2.083 127 L HA -0.162 4.179 4.340 0.003 0.000 0.209 127 L C 2.897 179.716 176.870 -0.085 0.000 1.083 127 L CA 1.650 56.462 54.840 -0.047 0.000 0.752 127 L CB -1.624 40.465 42.059 0.049 0.000 0.899 127 L HN 0.381 nan 8.230 nan 0.000 0.433 128 Q N 1.356 121.130 119.800 -0.043 0.000 1.993 128 Q HA -0.259 4.083 4.340 0.003 0.000 0.202 128 Q C 2.112 178.073 176.000 -0.066 0.000 0.984 128 Q CA 1.887 57.667 55.803 -0.038 0.000 0.837 128 Q CB -1.174 27.556 28.738 -0.014 0.000 0.902 128 Q HN 0.781 nan 8.270 nan 0.000 0.423 129 Q N -0.355 119.395 119.800 -0.083 0.000 2.482 129 Q HA 0.083 4.425 4.340 0.003 0.000 0.209 129 Q C 1.824 177.731 176.000 -0.155 0.000 0.961 129 Q CA 1.014 56.763 55.803 -0.090 0.000 0.945 129 Q CB -0.121 28.581 28.738 -0.060 0.000 1.012 129 Q HN 0.393 nan 8.270 nan 0.000 0.515 130 V N 1.988 121.765 119.914 -0.228 0.000 2.307 130 V HA -0.266 3.855 4.120 0.003 0.000 0.245 130 V C 2.519 178.532 176.094 -0.135 0.000 1.045 130 V CA 2.138 64.282 62.300 -0.261 0.000 1.024 130 V CB -0.307 31.325 31.823 -0.319 0.000 0.651 130 V HN 0.488 nan 8.190 nan 0.000 0.449 131 Q N -0.942 118.805 119.800 -0.089 0.000 2.172 131 Q HA -0.212 4.129 4.340 0.003 0.000 0.200 131 Q C 1.853 177.836 176.000 -0.028 0.000 0.964 131 Q CA 1.517 57.294 55.803 -0.044 0.000 0.855 131 Q CB -0.484 28.236 28.738 -0.029 0.000 0.918 131 Q HN 0.555 nan 8.270 nan 0.000 0.444 132 D N 1.161 121.539 120.400 -0.036 0.000 2.117 132 D HA -0.069 4.572 4.640 0.003 0.000 0.197 132 D C 1.735 178.025 176.300 -0.017 0.000 0.987 132 D CA 0.626 54.617 54.000 -0.017 0.000 0.829 132 D CB -0.013 40.776 40.800 -0.018 0.000 0.961 132 D HN 0.095 nan 8.370 nan 0.000 0.460 133 L N 0.181 121.377 121.223 -0.045 0.000 2.551 133 L HA -0.033 4.309 4.340 0.003 0.000 0.228 133 L C 1.167 178.045 176.870 0.013 0.000 1.153 133 L CA 0.655 55.468 54.840 -0.045 0.000 0.851 133 L CB 0.146 42.134 42.059 -0.119 0.000 0.959 133 L HN 0.059 nan 8.230 nan 0.000 0.451 134 V N -3.682 116.242 119.914 0.017 0.000 3.477 134 V HA 0.099 4.220 4.120 0.003 0.000 0.297 134 V C 1.739 177.855 176.094 0.036 0.000 1.433 134 V CA 0.054 62.385 62.300 0.052 0.000 1.052 134 V CB 1.011 32.864 31.823 0.050 0.000 0.895 134 V HN 0.175 nan 8.190 nan 0.000 0.438 135 I N -0.546 120.039 120.570 0.024 0.000 2.947 135 I HA 0.126 4.298 4.170 0.003 0.000 0.263 135 I C 2.056 178.196 176.117 0.038 0.000 1.130 135 I CA 0.860 62.178 61.300 0.030 0.000 1.448 135 I CB 0.601 38.617 38.000 0.026 0.000 1.222 135 I HN 0.245 nan 8.210 nan 0.000 0.453 136 L N 0.920 122.164 121.223 0.034 0.000 2.156 136 L HA -0.167 4.174 4.340 0.003 0.000 0.208 136 L C 2.463 179.326 176.870 -0.012 0.000 1.095 136 L CA 1.088 55.949 54.840 0.036 0.000 0.770 136 L CB -0.299 41.778 42.059 0.030 0.000 0.914 136 L HN 0.305 nan 8.230 nan 0.000 0.439 137 E N -0.739 119.457 120.200 -0.006 0.000 2.204 137 E HA -0.256 4.095 4.350 0.003 0.000 0.195 137 E C 2.075 178.665 176.600 -0.016 0.000 0.990 137 E CA 1.467 57.860 56.400 -0.012 0.000 0.821 137 E CB 0.127 29.866 29.700 0.064 0.000 0.750 137 E HN 0.349 nan 8.360 nan 0.000 0.477 138 S N -0.352 115.355 115.700 0.011 0.000 2.406 138 S HA -0.044 4.428 4.470 0.003 0.000 0.224 138 S C 1.873 176.482 174.600 0.015 0.000 1.030 138 S CA 0.355 58.567 58.200 0.020 0.000 0.958 138 S CB -0.095 63.125 63.200 0.034 0.000 0.811 138 S HN 0.229 nan 8.310 nan 0.000 0.489 139 I N 1.981 122.569 120.570 0.030 0.000 2.335 139 I HA -0.057 4.115 4.170 0.003 0.000 0.251 139 I C 2.036 178.176 176.117 0.039 0.000 1.129 139 I CA 0.910 62.234 61.300 0.041 0.000 1.402 139 I CB -0.536 37.523 38.000 0.098 0.000 1.069 139 I HN 0.437 nan 8.210 nan 0.000 0.424 140 I N -1.103 119.495 120.570 0.047 0.000 2.867 140 I HA -0.115 4.057 4.170 0.003 0.000 0.265 140 I C 2.291 178.366 176.117 -0.069 0.000 1.162 140 I CA 0.572 61.903 61.300 0.053 0.000 1.471 140 I CB 0.177 38.133 38.000 -0.074 0.000 1.123 140 I HN 0.071 nan 8.210 nan 0.000 0.440 141 L N 0.739 121.917 121.223 -0.076 0.000 2.079 141 L HA -0.282 4.060 4.340 0.003 0.000 0.210 141 L C 2.526 179.334 176.870 -0.104 0.000 1.081 141 L CA 1.922 56.728 54.840 -0.057 0.000 0.752 141 L CB -0.260 41.809 42.059 0.017 0.000 0.896 141 L HN 0.395 nan 8.230 nan 0.000 0.433 142 Q N -1.591 118.120 119.800 -0.149 0.000 2.212 142 Q HA -0.128 4.214 4.340 0.003 0.000 0.199 142 Q C 1.913 177.721 176.000 -0.320 0.000 0.950 142 Q CA 1.395 56.992 55.803 -0.343 0.000 0.863 142 Q CB 0.237 28.880 28.738 -0.158 0.000 0.944 142 Q HN 0.298 nan 8.270 nan 0.000 0.465 143 T N 0.983 115.435 114.554 -0.170 0.000 2.821 143 T HA -0.047 4.305 4.350 0.003 0.000 0.267 143 T C 1.106 175.778 174.700 -0.046 0.000 1.046 143 T CA 0.993 63.005 62.100 -0.145 0.000 1.139 143 T CB -0.014 68.752 68.868 -0.169 0.000 0.871 143 T HN 0.281 nan 8.240 nan 0.000 0.454 144 L N 0.685 121.925 121.223 0.028 0.000 2.645 144 L HA 0.360 4.701 4.340 0.003 0.000 0.234 144 L C 1.555 178.612 176.870 0.312 0.000 1.165 144 L CA -0.165 54.876 54.840 0.334 0.000 0.944 144 L CB -0.731 41.392 42.059 0.105 0.000 1.149 144 L HN 0.281 nan 8.230 nan 0.000 0.446 145 G N 0.436 109.194 108.800 -0.070 0.000 2.341 145 G HA2 -0.348 3.613 3.960 0.003 0.000 0.292 145 G HA3 -0.348 3.613 3.960 0.003 0.000 0.292 145 G C 0.373 175.251 174.900 -0.036 0.000 1.021 145 G CA 0.249 45.234 45.100 -0.192 0.000 0.905 145 G HN 0.486 nan 8.290 nan 0.000 0.508 146 F N -2.575 117.426 119.950 0.085 0.000 3.079 146 F HA -0.220 4.309 4.527 0.003 0.000 0.274 146 F C 0.874 176.703 175.800 0.049 0.000 0.940 146 F CA 1.059 59.080 58.000 0.034 0.000 0.932 146 F CB -1.945 37.064 39.000 0.016 0.000 0.891 146 F HN 0.615 nan 8.300 nan 0.000 0.722 147 E N 0.947 121.267 120.200 0.200 0.000 1.861 147 E HA 0.401 4.752 4.350 0.003 0.000 0.263 147 E C 0.728 177.375 176.600 0.078 0.000 1.137 147 E CA -0.397 56.090 56.400 0.145 0.000 0.944 147 E CB 0.168 29.962 29.700 0.156 0.000 1.092 147 E HN 0.364 nan 8.360 nan 0.000 0.420 148 L N 2.514 123.789 121.223 0.086 0.000 2.109 148 L HA -0.023 4.319 4.340 0.003 0.000 0.207 148 L C 0.983 177.934 176.870 0.135 0.000 1.086 148 L CA 1.009 55.929 54.840 0.133 0.000 0.760 148 L CB -0.554 41.546 42.059 0.069 0.000 0.910 148 L HN 0.414 nan 8.230 nan 0.000 0.437 149 T N 1.567 116.149 114.554 0.047 0.000 2.765 149 T HA 0.300 4.652 4.350 0.003 0.000 0.284 149 T C -0.026 174.626 174.700 -0.079 0.000 0.946 149 T CA 0.492 62.584 62.100 -0.012 0.000 1.185 149 T CB -0.045 68.827 68.868 0.007 0.000 0.887 149 T HN -0.024 nan 8.240 nan 0.000 0.532 150 I N 2.865 123.341 120.570 -0.156 0.000 2.548 150 I HA 0.258 4.430 4.170 0.003 0.000 0.287 150 I C -0.771 175.185 176.117 -0.269 0.000 1.103 150 I CA -0.927 60.230 61.300 -0.237 0.000 1.049 150 I CB 2.130 39.914 38.000 -0.359 0.000 1.232 150 I HN 0.493 nan 8.210 nan 0.000 0.429 151 D N 4.493 124.814 120.400 -0.131 0.000 2.383 151 D HA 0.409 5.051 4.640 0.003 0.000 0.248 151 D C -0.570 175.761 176.300 0.052 0.000 1.170 151 D CA 0.111 54.084 54.000 -0.045 0.000 0.977 151 D CB 0.574 41.427 40.800 0.088 0.000 1.120 151 D HN 0.298 nan 8.370 nan 0.000 0.481 152 H N -0.960 118.193 119.070 0.138 0.000 2.821 152 H HA 0.328 4.885 4.556 0.003 0.000 0.373 152 H C -1.993 173.462 175.328 0.213 0.000 1.165 152 H CA -2.132 54.042 56.048 0.211 0.000 1.154 152 H CB 1.972 31.936 29.762 0.337 0.000 1.765 152 H HN 0.145 nan 8.280 nan 0.000 0.549 153 P HA 0.080 nan 4.420 nan 0.000 0.255 153 P C -0.102 177.088 177.300 -0.183 0.000 1.427 153 P CA 0.469 63.532 63.100 -0.062 0.000 0.863 153 P CB 0.210 31.793 31.700 -0.195 0.000 1.444 154 H N -1.299 117.802 119.070 0.052 0.000 2.393 154 H HA 0.030 4.588 4.556 0.003 0.000 0.307 154 H C 1.954 177.386 175.328 0.172 0.000 1.038 154 H CA 1.528 57.575 56.048 -0.001 0.000 1.351 154 H CB -1.217 28.479 29.762 -0.111 0.000 1.464 154 H HN -0.051 nan 8.280 nan 0.000 0.575 155 T N 1.118 115.888 114.554 0.360 0.000 2.680 155 T HA -0.261 4.091 4.350 0.003 0.000 0.268 155 T C 1.548 176.350 174.700 0.170 0.000 1.033 155 T CA 2.020 64.258 62.100 0.231 0.000 1.152 155 T CB -0.474 68.488 68.868 0.156 0.000 0.859 155 T HN 0.550 nan 8.240 nan 0.000 0.452 156 H N 0.010 119.171 119.070 0.151 0.000 2.357 156 H HA 0.056 4.614 4.556 0.003 0.000 0.301 156 H C 2.632 178.044 175.328 0.141 0.000 1.082 156 H CA 1.177 57.311 56.048 0.143 0.000 1.342 156 H CB -0.492 29.362 29.762 0.152 0.000 1.389 156 H HN 0.171 nan 8.280 nan 0.000 0.511 157 V N 1.272 121.351 119.914 0.275 0.000 2.324 157 V HA -0.262 3.860 4.120 0.003 0.000 0.250 157 V C 2.658 178.854 176.094 0.170 0.000 1.060 157 V CA 1.575 63.994 62.300 0.198 0.000 1.042 157 V CB -0.436 31.485 31.823 0.163 0.000 0.650 157 V HN 0.171 nan 8.190 nan 0.000 0.450 158 V N 0.855 120.886 119.914 0.196 0.000 2.214 158 V HA -0.341 3.781 4.120 0.003 0.000 0.244 158 V C 2.330 178.468 176.094 0.073 0.000 1.045 158 V CA 2.637 65.018 62.300 0.135 0.000 0.993 158 V CB -1.326 30.576 31.823 0.132 0.000 0.633 158 V HN 0.623 nan 8.190 nan 0.000 0.449 159 K N 1.038 121.477 120.400 0.065 0.000 2.089 159 K HA -0.256 4.066 4.320 0.003 0.000 0.210 159 K C 2.307 178.928 176.600 0.035 0.000 1.048 159 K CA 1.835 58.142 56.287 0.033 0.000 0.926 159 K CB -1.558 30.953 32.500 0.019 0.000 0.714 159 K HN 0.569 nan 8.250 nan 0.000 0.448 160 C N 2.063 121.410 119.300 0.077 0.000 2.403 160 C HA -0.122 4.339 4.460 0.003 0.000 0.277 160 C C 2.608 177.595 174.990 -0.006 0.000 1.248 160 C CA 1.691 60.757 59.018 0.080 0.000 1.762 160 C CB -1.426 26.412 27.740 0.163 0.000 2.014 160 C HN 0.699 nan 8.230 nan 0.000 0.486 161 T N -1.996 112.548 114.554 -0.016 0.000 3.100 161 T HA 0.035 4.387 4.350 0.003 0.000 0.253 161 T C 1.652 176.317 174.700 -0.058 0.000 1.118 161 T CA 0.721 62.779 62.100 -0.070 0.000 1.058 161 T CB -0.266 68.564 68.868 -0.064 0.000 0.953 161 T HN 0.719 nan 8.240 nan 0.000 0.515 162 Q N 0.281 120.062 119.800 -0.031 0.000 2.324 162 Q HA 0.295 4.636 4.340 0.003 0.000 0.207 162 Q C 2.118 178.095 176.000 -0.039 0.000 0.928 162 Q CA 0.387 56.172 55.803 -0.031 0.000 0.890 162 Q CB -0.067 28.661 28.738 -0.018 0.000 1.001 162 Q HN 0.479 nan 8.270 nan 0.000 0.517 163 L N 0.684 121.883 121.223 -0.041 0.000 2.201 163 L HA -0.107 4.235 4.340 0.003 0.000 0.212 163 L C 2.159 178.989 176.870 -0.067 0.000 1.105 163 L CA 0.798 55.601 54.840 -0.061 0.000 0.775 163 L CB -0.198 41.815 42.059 -0.077 0.000 0.913 163 L HN 0.119 nan 8.230 nan 0.000 0.440 164 V N -4.515 115.362 119.914 -0.061 0.000 3.660 164 V HA 0.259 4.381 4.120 0.003 0.000 0.276 164 V C 1.164 177.235 176.094 -0.039 0.000 1.317 164 V CA -0.265 62.002 62.300 -0.054 0.000 1.097 164 V CB -0.134 31.644 31.823 -0.076 0.000 0.863 164 V HN 0.476 nan 8.190 nan 0.000 0.438 165 R N -0.362 120.112 120.500 -0.045 0.000 3.762 165 R HA -0.107 4.234 4.340 0.003 0.000 0.328 165 R C 0.652 176.927 176.300 -0.042 0.000 1.164 165 R CA 0.479 56.559 56.100 -0.033 0.000 0.861 165 R CB -2.091 28.201 30.300 -0.014 0.000 1.408 165 R HN 0.959 nan 8.270 nan 0.000 0.502 166 A N 0.932 123.700 122.820 -0.087 0.000 2.492 166 A HA 0.358 4.679 4.320 0.003 0.000 0.236 166 A C 1.004 178.506 177.584 -0.138 0.000 1.078 166 A CA 0.478 52.422 52.037 -0.155 0.000 0.773 166 A CB 0.237 19.084 19.000 -0.255 0.000 1.023 166 A HN 0.516 nan 8.150 nan 0.000 0.504 167 S N 0.685 116.273 115.700 -0.187 0.000 2.641 167 S HA 0.223 4.695 4.470 0.003 0.000 0.261 167 S C 1.196 175.717 174.600 -0.131 0.000 1.257 167 S CA 0.128 58.254 58.200 -0.123 0.000 0.983 167 S CB 0.714 63.855 63.200 -0.099 0.000 0.990 167 S HN 0.844 nan 8.310 nan 0.000 0.572 168 K N 0.435 120.785 120.400 -0.083 0.000 2.067 168 K HA -0.113 4.209 4.320 0.003 0.000 0.203 168 K C 1.425 177.991 176.600 -0.056 0.000 1.048 168 K CA 1.657 57.908 56.287 -0.060 0.000 0.954 168 K CB -0.934 31.544 32.500 -0.038 0.000 0.737 168 K HN 0.667 nan 8.250 nan 0.000 0.444 169 D N 1.045 121.403 120.400 -0.070 0.000 2.133 169 D HA -0.188 4.454 4.640 0.003 0.000 0.195 169 D C 1.981 178.231 176.300 -0.083 0.000 0.997 169 D CA 1.017 54.974 54.000 -0.072 0.000 0.840 169 D CB -0.047 40.697 40.800 -0.094 0.000 0.947 169 D HN 0.206 nan 8.370 nan 0.000 0.452 170 L N 0.262 121.366 121.223 -0.197 0.000 2.072 170 L HA 0.084 4.426 4.340 0.003 0.000 0.205 170 L C 2.136 178.902 176.870 -0.172 0.000 1.079 170 L CA 1.982 56.647 54.840 -0.293 0.000 0.752 170 L CB -1.065 40.576 42.059 -0.697 0.000 0.906 170 L HN 0.036 nan 8.230 nan 0.000 0.436 171 A N -0.862 121.872 122.820 -0.143 0.000 1.892 171 A HA -0.345 3.977 4.320 0.003 0.000 0.218 171 A C 2.247 179.854 177.584 0.038 0.000 1.188 171 A CA 2.158 54.161 52.037 -0.057 0.000 0.631 171 A CB -0.794 18.176 19.000 -0.050 0.000 0.822 171 A HN 0.609 nan 8.150 nan 0.000 0.447 172 Q N -0.802 119.043 119.800 0.075 0.000 2.077 172 Q HA -0.163 4.179 4.340 0.003 0.000 0.206 172 Q C 2.213 178.277 176.000 0.106 0.000 0.989 172 Q CA 2.654 58.558 55.803 0.169 0.000 0.853 172 Q CB -0.527 28.418 28.738 0.345 0.000 0.907 172 Q HN 0.770 nan 8.270 nan 0.000 0.418 173 T N -0.426 114.191 114.554 0.105 0.000 2.881 173 T HA -0.138 4.214 4.350 0.003 0.000 0.270 173 T C 1.869 176.590 174.700 0.036 0.000 1.068 173 T CA 1.228 63.335 62.100 0.012 0.000 1.131 173 T CB -0.241 68.631 68.868 0.006 0.000 0.871 173 T HN 0.252 nan 8.240 nan 0.000 0.479 174 S N 0.936 116.667 115.700 0.051 0.000 2.329 174 S HA -0.060 4.412 4.470 0.003 0.000 0.215 174 S C 1.731 176.390 174.600 0.098 0.000 1.031 174 S CA 0.666 58.908 58.200 0.071 0.000 0.985 174 S CB -0.883 62.348 63.200 0.052 0.000 0.917 174 S HN 0.472 nan 8.310 nan 0.000 0.441 175 Y N 1.432 121.742 120.300 0.017 0.000 2.070 175 Y HA -0.204 4.348 4.550 0.003 0.000 0.280 175 Y C 2.201 178.091 175.900 -0.016 0.000 1.148 175 Y CA 1.532 59.645 58.100 0.021 0.000 1.125 175 Y CB -0.720 37.766 38.460 0.042 0.000 0.975 175 Y HN 0.213 nan 8.280 nan 0.000 0.492 176 F N -0.765 119.166 119.950 -0.032 0.000 2.154 176 F HA -0.350 4.179 4.527 0.002 0.000 0.301 176 F C 2.260 177.931 175.800 -0.214 0.000 1.087 176 F CA 1.680 59.547 58.000 -0.221 0.000 1.274 176 F CB -0.242 38.404 39.000 -0.589 0.000 1.009 176 F HN 0.137 nan 8.300 nan 0.000 0.485 177 M N -0.076 119.559 119.600 0.059 0.000 2.319 177 M HA 0.014 4.495 4.480 0.003 0.000 0.265 177 M C 2.298 178.592 176.300 -0.010 0.000 1.068 177 M CA 1.324 56.660 55.300 0.060 0.000 1.118 177 M CB -1.384 31.264 32.600 0.080 0.000 1.395 177 M HN 0.175 nan 8.290 nan 0.000 0.435 178 A N -1.200 121.510 122.820 -0.183 0.000 1.902 178 A HA -0.148 4.174 4.320 0.003 0.000 0.217 178 A C 2.133 179.451 177.584 -0.443 0.000 1.181 178 A CA 2.197 54.008 52.037 -0.377 0.000 0.623 178 A CB -1.202 17.366 19.000 -0.720 0.000 0.818 178 A HN 0.473 nan 8.150 nan 0.000 0.443 179 T N 0.525 114.801 114.554 -0.462 0.000 3.025 179 T HA -0.073 4.278 4.350 0.003 0.000 0.270 179 T C 1.477 175.775 174.700 -0.670 0.000 1.126 179 T CA 1.273 63.029 62.100 -0.573 0.000 1.105 179 T CB -0.332 68.188 68.868 -0.580 0.000 0.884 179 T HN 0.537 nan 8.240 nan 0.000 0.522 180 N N 0.455 118.964 118.700 -0.317 0.000 2.415 180 N HA 0.011 4.753 4.740 0.003 0.000 0.174 180 N C 2.108 177.546 175.510 -0.120 0.000 1.048 180 N CA 0.701 53.673 53.050 -0.129 0.000 0.895 180 N CB -0.048 38.516 38.487 0.128 0.000 1.036 180 N HN 0.417 nan 8.380 nan 0.000 0.449 181 S N 1.000 116.586 115.700 -0.189 0.000 2.419 181 S HA -0.075 4.397 4.470 0.003 0.000 0.235 181 S C 1.770 176.176 174.600 -0.323 0.000 1.019 181 S CA 0.643 58.546 58.200 -0.495 0.000 0.982 181 S CB -0.031 62.925 63.200 -0.407 0.000 0.789 181 S HN 0.075 nan 8.310 nan 0.000 0.490 182 L N 1.417 122.494 121.223 -0.244 0.000 2.116 182 L HA 0.221 4.563 4.340 0.003 0.000 0.200 182 L C 2.348 179.208 176.870 -0.017 0.000 1.084 182 L CA 2.070 56.827 54.840 -0.138 0.000 0.766 182 L CB -1.816 40.134 42.059 -0.181 0.000 0.930 182 L HN 0.490 nan 8.230 nan 0.000 0.453 183 H N -0.825 118.181 119.070 -0.106 0.000 2.267 183 H HA -0.169 4.389 4.556 0.003 0.000 0.297 183 H C 2.184 177.567 175.328 0.091 0.000 1.080 183 H CA 1.311 57.339 56.048 -0.034 0.000 1.278 183 H CB 0.115 29.858 29.762 -0.032 0.000 1.365 183 H HN 0.212 nan 8.280 nan 0.000 0.489 184 L N 0.483 121.807 121.223 0.168 0.000 1.982 184 L HA -0.046 4.296 4.340 0.003 0.000 0.206 184 L C 1.877 178.801 176.870 0.089 0.000 1.078 184 L CA 1.251 56.157 54.840 0.109 0.000 0.749 184 L CB -0.754 41.346 42.059 0.068 0.000 0.894 184 L HN 0.378 nan 8.230 nan 0.000 0.436 185 T N -2.476 112.057 114.554 -0.034 0.000 2.770 185 T HA 0.088 4.439 4.350 0.003 0.000 0.281 185 T C 0.704 175.509 174.700 0.175 0.000 0.981 185 T CA 0.153 62.224 62.100 -0.048 0.000 0.955 185 T CB 1.296 69.869 68.868 -0.491 0.000 1.060 185 T HN 0.320 nan 8.240 nan 0.000 0.531 186 T N -0.706 114.006 114.554 0.265 0.000 3.308 186 T HA 0.295 4.647 4.350 0.003 0.000 0.270 186 T C 0.570 175.562 174.700 0.487 0.000 0.992 186 T CA -0.639 61.632 62.100 0.284 0.000 0.931 186 T CB -0.876 68.038 68.868 0.077 0.000 1.142 186 T HN 0.429 nan 8.240 nan 0.000 0.525 187 F N 1.682 121.762 119.950 0.216 0.000 2.408 187 F HA 0.062 4.591 4.527 0.003 0.000 0.300 187 F C 2.612 178.609 175.800 0.329 0.000 1.090 187 F CA 0.379 58.592 58.000 0.355 0.000 1.427 187 F CB -0.783 38.319 39.000 0.170 0.000 1.070 187 F HN 0.485 nan 8.300 nan 0.000 0.549 188 S N 0.046 116.015 115.700 0.447 0.000 2.402 188 S HA -0.123 4.348 4.470 0.003 0.000 0.229 188 S C 1.676 176.459 174.600 0.305 0.000 1.021 188 S CA 1.070 59.469 58.200 0.331 0.000 0.974 188 S CB -0.234 63.135 63.200 0.280 0.000 0.800 188 S HN 0.368 nan 8.310 nan 0.000 0.484 189 L N 0.179 121.602 121.223 0.334 0.000 2.640 189 L HA 0.412 4.754 4.340 0.003 0.000 0.230 189 L C 2.305 179.360 176.870 0.310 0.000 1.123 189 L CA 0.104 55.160 54.840 0.361 0.000 0.900 189 L CB 0.010 42.319 42.059 0.417 0.000 1.146 189 L HN 0.237 nan 8.230 nan 0.000 0.484 190 Q N -1.305 118.595 119.800 0.167 0.000 2.422 190 Q HA 0.235 4.576 4.340 0.003 0.000 0.255 190 Q C -0.446 175.198 176.000 -0.594 0.000 0.864 190 Q CA 0.308 55.938 55.803 -0.289 0.000 0.968 190 Q CB 0.926 29.314 28.738 -0.583 0.000 1.130 190 Q HN 0.345 nan 8.270 nan 0.000 0.556 191 Y N -0.819 119.542 120.300 0.101 0.000 2.698 191 Y HA 0.357 4.909 4.550 0.002 0.000 0.332 191 Y C 0.140 176.130 175.900 0.150 0.000 1.119 191 Y CA -1.230 56.866 58.100 -0.006 0.000 1.109 191 Y CB 1.219 39.597 38.460 -0.137 0.000 1.308 191 Y HN -0.217 nan 8.280 nan 0.000 0.499 192 T N -2.250 112.419 114.554 0.191 0.000 2.902 192 T HA 0.339 4.690 4.350 0.003 0.000 0.283 192 T C -2.380 172.395 174.700 0.124 0.000 1.009 192 T CA -2.341 59.867 62.100 0.180 0.000 1.051 192 T CB 1.754 70.633 68.868 0.018 0.000 0.999 192 T HN 0.246 nan 8.240 nan 0.000 0.474 193 P HA -0.084 nan 4.420 nan 0.000 0.216 193 P C -1.322 175.763 177.300 -0.358 0.000 1.157 193 P CA 1.518 64.614 63.100 -0.007 0.000 0.880 193 P CB -1.028 30.748 31.700 0.126 0.000 0.791 194 P HA -0.008 nan 4.420 nan 0.000 0.237 194 P C 0.831 178.025 177.300 -0.176 0.000 1.178 194 P CA 1.059 63.836 63.100 -0.538 0.000 0.766 194 P CB -0.147 31.511 31.700 -0.071 0.000 0.876 195 V N -1.470 118.391 119.914 -0.090 0.000 3.605 195 V HA 0.031 4.152 4.120 0.003 0.000 0.284 195 V C 2.208 178.289 176.094 -0.022 0.000 1.386 195 V CA 0.427 62.709 62.300 -0.032 0.000 1.053 195 V CB 0.503 32.330 31.823 0.007 0.000 0.857 195 V HN -0.092 nan 8.190 nan 0.000 0.436 196 V N 0.439 120.351 119.914 -0.003 0.000 2.575 196 V HA 0.096 4.218 4.120 0.003 0.000 0.242 196 V C 2.656 178.771 176.094 0.034 0.000 1.045 196 V CA 1.512 63.839 62.300 0.044 0.000 1.065 196 V CB -0.472 31.401 31.823 0.082 0.000 0.717 196 V HN 0.468 nan 8.190 nan 0.000 0.467 197 A N -0.579 122.239 122.820 -0.003 0.000 2.019 197 A HA -0.226 4.096 4.320 0.003 0.000 0.219 197 A C 2.119 179.808 177.584 0.176 0.000 1.164 197 A CA 2.074 54.150 52.037 0.064 0.000 0.644 197 A CB -0.978 18.080 19.000 0.097 0.000 0.805 197 A HN 0.618 nan 8.150 nan 0.000 0.449 198 C N -1.166 118.238 119.300 0.173 0.000 2.562 198 C HA 0.141 4.602 4.460 0.003 0.000 0.266 198 C C 2.364 177.509 174.990 0.259 0.000 1.382 198 C CA 0.553 59.738 59.018 0.277 0.000 1.742 198 C CB -1.161 26.663 27.740 0.139 0.000 1.812 198 C HN 0.465 nan 8.230 nan 0.000 0.559 199 V N -0.452 119.584 119.914 0.202 0.000 2.685 199 V HA -0.093 4.029 4.120 0.003 0.000 0.244 199 V C 2.111 178.407 176.094 0.337 0.000 1.054 199 V CA 1.467 63.922 62.300 0.259 0.000 1.076 199 V CB -0.780 31.174 31.823 0.219 0.000 0.725 199 V HN 0.595 nan 8.190 nan 0.000 0.467 200 C N 0.338 119.801 119.300 0.272 0.000 2.511 200 C HA 0.140 4.602 4.460 0.003 0.000 0.277 200 C C 2.318 177.427 174.990 0.197 0.000 1.451 200 C CA 0.080 59.237 59.018 0.233 0.000 1.735 200 C CB -1.240 26.571 27.740 0.117 0.000 1.704 200 C HN 0.446 nan 8.230 nan 0.000 0.571 201 I N -0.364 120.366 120.570 0.268 0.000 3.172 201 I HA 0.027 4.198 4.170 0.003 0.000 0.278 201 I C 1.988 178.332 176.117 0.379 0.000 1.174 201 I CA 1.131 62.589 61.300 0.264 0.000 1.445 201 I CB -1.002 37.165 38.000 0.279 0.000 1.175 201 I HN 0.277 nan 8.210 nan 0.000 0.447 202 H N 0.854 120.131 119.070 0.346 0.000 2.556 202 H HA 0.135 4.693 4.556 0.003 0.000 0.268 202 H C 1.623 177.078 175.328 0.211 0.000 0.996 202 H CA 0.666 56.913 56.048 0.331 0.000 1.157 202 H CB 0.228 30.156 29.762 0.277 0.000 1.355 202 H HN 0.175 nan 8.280 nan 0.000 0.597 203 L N -1.410 119.931 121.223 0.198 0.000 2.388 203 L HA 0.268 4.610 4.340 0.003 0.000 0.209 203 L C 2.246 179.203 176.870 0.145 0.000 1.061 203 L CA 0.884 55.771 54.840 0.077 0.000 0.834 203 L CB -0.150 41.890 42.059 -0.031 0.000 1.029 203 L HN 0.226 nan 8.230 nan 0.000 0.473 204 A N -1.413 121.526 122.820 0.198 0.000 1.968 204 A HA -0.194 4.127 4.320 0.003 0.000 0.217 204 A C 2.323 180.028 177.584 0.201 0.000 1.169 204 A CA 1.328 53.503 52.037 0.230 0.000 0.638 204 A CB -1.341 17.733 19.000 0.124 0.000 0.812 204 A HN 0.553 nan 8.150 nan 0.000 0.446 205 C N 0.007 119.420 119.300 0.187 0.000 2.396 205 C HA -0.140 4.322 4.460 0.003 0.000 0.277 205 C C 2.754 177.865 174.990 0.202 0.000 1.231 205 C CA 1.619 60.780 59.018 0.238 0.000 1.775 205 C CB -0.708 27.212 27.740 0.300 0.000 2.036 205 C HN 0.561 nan 8.230 nan 0.000 0.484 206 K N -1.365 119.107 120.400 0.120 0.000 2.044 206 K HA -0.080 4.241 4.320 0.003 0.000 0.204 206 K C 1.921 178.613 176.600 0.154 0.000 1.045 206 K CA 0.882 57.216 56.287 0.079 0.000 0.951 206 K CB -0.959 31.527 32.500 -0.022 0.000 0.738 206 K HN 0.568 nan 8.250 nan 0.000 0.443 207 W N 3.361 124.629 121.300 -0.054 0.000 2.318 207 W HA -0.188 4.474 4.660 0.002 0.000 0.313 207 W C 2.064 178.554 176.519 -0.048 0.000 1.221 207 W CA 2.351 59.637 57.345 -0.098 0.000 1.266 207 W CB -0.603 28.785 29.460 -0.121 0.000 1.150 207 W HN 0.207 nan 8.180 nan 0.000 0.496 208 S N -1.040 114.789 115.700 0.216 0.000 2.528 208 S HA -0.015 4.457 4.470 0.003 0.000 0.219 208 S C 0.390 175.113 174.600 0.204 0.000 0.985 208 S CA 0.586 58.869 58.200 0.139 0.000 0.914 208 S CB -0.691 62.593 63.200 0.139 0.000 0.776 208 S HN 0.201 nan 8.310 nan 0.000 0.526 209 N N 0.455 119.276 118.700 0.201 0.000 2.765 209 N HA -0.107 4.635 4.740 0.003 0.000 0.254 209 N C -0.876 174.737 175.510 0.171 0.000 1.094 209 N CA 0.874 54.008 53.050 0.140 0.000 0.680 209 N CB -2.156 36.367 38.487 0.060 0.000 0.902 209 N HN 0.734 nan 8.380 nan 0.000 0.557 210 W N -0.052 121.272 121.300 0.041 0.000 2.958 210 W HA 0.696 5.358 4.660 0.003 0.000 0.339 210 W C -0.147 176.422 176.519 0.083 0.000 1.174 210 W CA -0.520 56.850 57.345 0.042 0.000 1.064 210 W CB 1.889 31.363 29.460 0.023 0.000 1.471 210 W HN 0.346 nan 8.180 nan 0.000 0.599 211 E N 1.892 122.286 120.200 0.323 0.000 2.670 211 E HA 0.168 4.520 4.350 0.003 0.000 0.349 211 E C -0.898 175.902 176.600 0.334 0.000 0.918 211 E CA -0.178 56.429 56.400 0.346 0.000 0.774 211 E CB 0.599 30.437 29.700 0.230 0.000 1.409 211 E HN 0.257 nan 8.360 nan 0.000 0.397 212 I N 3.417 124.188 120.570 0.335 0.000 2.308 212 I HA 0.325 4.496 4.170 0.003 0.000 0.293 212 I C -1.924 174.271 176.117 0.130 0.000 1.078 212 I CA -1.998 59.422 61.300 0.200 0.000 1.292 212 I CB -0.179 37.785 38.000 -0.059 0.000 1.423 212 I HN 0.232 nan 8.210 nan 0.000 0.493 213 P HA 0.112 nan 4.420 nan 0.000 0.264 213 P C 0.042 177.376 177.300 0.058 0.000 1.193 213 P CA 0.109 63.252 63.100 0.072 0.000 0.763 213 P CB 0.929 32.656 31.700 0.044 0.000 0.810 214 V N 1.037 120.980 119.914 0.047 0.000 4.114 214 V HA 0.385 4.506 4.120 0.003 0.000 0.293 214 V C 0.165 176.281 176.094 0.036 0.000 1.371 214 V CA -0.951 61.387 62.300 0.062 0.000 0.929 214 V CB -0.025 31.892 31.823 0.157 0.000 1.281 214 V HN 0.492 nan 8.190 nan 0.000 0.468 215 S N 0.886 116.640 115.700 0.090 0.000 2.691 215 S HA -0.070 4.401 4.470 0.003 0.000 0.320 215 S C 0.683 175.304 174.600 0.035 0.000 1.241 215 S CA 0.587 58.851 58.200 0.106 0.000 1.028 215 S CB -0.372 62.993 63.200 0.275 0.000 0.726 215 S HN 0.911 nan 8.310 nan 0.000 0.488 216 T N -0.301 114.273 114.554 0.033 0.000 3.273 216 T HA 0.130 4.481 4.350 0.003 0.000 0.254 216 T C 0.739 175.444 174.700 0.008 0.000 1.002 216 T CA -0.091 62.015 62.100 0.010 0.000 0.913 216 T CB -0.320 68.555 68.868 0.011 0.000 1.056 216 T HN 0.802 nan 8.240 nan 0.000 0.576 217 D N 0.810 121.215 120.400 0.009 0.000 2.338 217 D HA 0.182 4.824 4.640 0.003 0.000 0.208 217 D C 1.658 177.948 176.300 -0.017 0.000 0.997 217 D CA 0.801 54.802 54.000 0.003 0.000 0.880 217 D CB -0.294 40.514 40.800 0.013 0.000 0.980 217 D HN 0.475 nan 8.370 nan 0.000 0.509 218 G N 0.219 108.995 108.800 -0.041 0.000 2.205 218 G HA2 -0.188 3.774 3.960 0.003 0.000 0.180 218 G HA3 -0.188 3.774 3.960 0.003 0.000 0.180 218 G C 0.191 175.038 174.900 -0.089 0.000 1.004 218 G CA -0.220 44.847 45.100 -0.055 0.000 0.670 218 G HN 0.343 nan 8.290 nan 0.000 0.496 219 K N -0.235 120.098 120.400 -0.112 0.000 2.109 219 K HA 0.642 4.964 4.320 0.003 0.000 0.243 219 K C -0.084 176.348 176.600 -0.281 0.000 1.006 219 K CA -0.639 55.560 56.287 -0.148 0.000 0.917 219 K CB 0.714 33.108 32.500 -0.176 0.000 1.081 219 K HN 0.331 nan 8.250 nan 0.000 0.468 220 H N -0.752 118.093 119.070 -0.375 0.000 2.630 220 H HA 0.156 4.713 4.556 0.003 0.000 0.343 220 H C 0.532 175.519 175.328 -0.568 0.000 1.232 220 H CA -0.430 55.210 56.048 -0.681 0.000 1.294 220 H CB 0.730 29.577 29.762 -1.525 0.000 1.746 220 H HN 0.723 nan 8.280 nan 0.000 0.593 221 W N 0.600 121.645 121.300 -0.425 0.000 2.770 221 W HA -0.015 4.646 4.660 0.002 0.000 0.256 221 W C 0.066 176.597 176.519 0.020 0.000 1.291 221 W CA -0.077 57.233 57.345 -0.057 0.000 1.396 221 W CB -0.737 28.735 29.460 0.020 0.000 1.114 221 W HN 0.714 nan 8.180 nan 0.000 0.637 222 W N 1.534 122.464 121.300 -0.618 0.000 3.180 222 W HA 0.321 4.983 4.660 0.003 0.000 0.254 222 W C 1.326 177.704 176.519 -0.235 0.000 1.318 222 W CA 0.108 57.084 57.345 -0.614 0.000 1.608 222 W CB -1.178 27.699 29.460 -0.971 0.000 1.124 222 W HN -0.098 nan 8.180 nan 0.000 0.694 223 E N -0.695 119.460 120.200 -0.074 0.000 2.364 223 E HA -0.047 4.304 4.350 0.003 0.000 0.196 223 E C 1.218 177.776 176.600 -0.069 0.000 0.990 223 E CA 0.346 56.704 56.400 -0.071 0.000 0.886 223 E CB -0.167 29.414 29.700 -0.198 0.000 0.866 223 E HN 0.411 nan 8.360 nan 0.000 0.493 224 Y N 0.443 120.795 120.300 0.086 0.000 2.153 224 Y HA -0.200 4.351 4.550 0.003 0.000 0.289 224 Y C 2.507 178.504 175.900 0.162 0.000 1.119 224 Y CA 0.982 59.152 58.100 0.117 0.000 1.116 224 Y CB -0.073 38.465 38.460 0.131 0.000 1.004 224 Y HN -0.105 nan 8.280 nan 0.000 0.501 225 V N -1.172 118.982 119.914 0.400 0.000 2.469 225 V HA -0.205 3.916 4.120 0.003 0.000 0.251 225 V C -0.174 176.105 176.094 0.307 0.000 1.064 225 V CA 1.720 64.252 62.300 0.388 0.000 1.066 225 V CB -0.538 31.544 31.823 0.431 0.000 0.667 225 V HN 0.302 nan 8.190 nan 0.000 0.461 226 D N -1.712 118.813 120.400 0.207 0.000 2.861 226 D HA 0.635 5.277 4.640 0.003 0.000 0.216 226 D C 0.196 176.543 176.300 0.078 0.000 1.323 226 D CA 0.304 54.380 54.000 0.128 0.000 0.917 226 D CB 1.591 42.440 40.800 0.082 0.000 1.582 226 D HN 0.086 nan 8.370 nan 0.000 0.576 227 A N 2.364 125.215 122.820 0.051 0.000 2.259 227 A HA 0.110 4.431 4.320 0.003 0.000 0.208 227 A C 1.640 179.230 177.584 0.011 0.000 1.201 227 A CA 1.250 53.295 52.037 0.013 0.000 0.824 227 A CB -0.396 18.604 19.000 0.000 0.000 0.838 227 A HN 0.566 nan 8.150 nan 0.000 0.485 228 T N -3.460 111.102 114.554 0.013 0.000 3.034 228 T HA 0.147 4.499 4.350 0.003 0.000 0.248 228 T C 0.712 175.397 174.700 -0.025 0.000 1.040 228 T CA 0.434 62.528 62.100 -0.009 0.000 1.107 228 T CB -0.668 68.190 68.868 -0.018 0.000 0.932 228 T HN -0.029 nan 8.240 nan 0.000 0.474 229 V N 3.722 123.622 119.914 -0.023 0.000 2.872 229 V HA 0.196 4.317 4.120 0.003 0.000 0.302 229 V C 0.859 176.863 176.094 -0.150 0.000 1.166 229 V CA 0.698 62.947 62.300 -0.085 0.000 1.298 229 V CB 0.305 32.087 31.823 -0.069 0.000 0.894 229 V HN 0.777 nan 8.190 nan 0.000 0.509 230 T N 3.916 118.302 114.554 -0.280 0.000 2.910 230 T HA 0.524 4.875 4.350 0.003 0.000 0.287 230 T C 0.457 174.731 174.700 -0.711 0.000 1.050 230 T CA -0.736 61.140 62.100 -0.373 0.000 1.011 230 T CB 1.820 70.555 68.868 -0.222 0.000 1.195 230 T HN 0.305 nan 8.240 nan 0.000 0.540 231 L N 0.386 121.175 121.223 -0.723 0.000 2.168 231 L HA 0.281 4.623 4.340 0.003 0.000 0.203 231 L C 2.332 178.960 176.870 -0.404 0.000 1.078 231 L CA 1.611 55.951 54.840 -0.834 0.000 0.780 231 L CB -1.074 40.552 42.059 -0.723 0.000 0.939 231 L HN 0.761 nan 8.230 nan 0.000 0.451 232 E N -0.387 119.660 120.200 -0.255 0.000 2.070 232 E HA -0.300 4.051 4.350 0.003 0.000 0.197 232 E C 2.148 178.677 176.600 -0.119 0.000 1.004 232 E CA 1.953 58.270 56.400 -0.137 0.000 0.805 232 E CB -0.388 29.254 29.700 -0.096 0.000 0.744 232 E HN 0.418 nan 8.360 nan 0.000 0.451 233 L N 0.251 121.379 121.223 -0.157 0.000 2.093 233 L HA -0.153 4.189 4.340 0.003 0.000 0.208 233 L C 1.960 178.746 176.870 -0.139 0.000 1.085 233 L CA 0.858 55.623 54.840 -0.124 0.000 0.755 233 L CB -0.061 41.919 42.059 -0.131 0.000 0.904 233 L HN 0.129 nan 8.230 nan 0.000 0.435 234 L N -0.079 120.990 121.223 -0.256 0.000 2.012 234 L HA -0.261 4.080 4.340 0.003 0.000 0.210 234 L C 2.209 179.119 176.870 0.067 0.000 1.073 234 L CA 1.833 56.535 54.840 -0.231 0.000 0.748 234 L CB -1.170 40.470 42.059 -0.699 0.000 0.891 234 L HN 0.374 nan 8.230 nan 0.000 0.431 235 D N -1.067 119.367 120.400 0.057 0.000 2.144 235 D HA -0.209 4.433 4.640 0.003 0.000 0.200 235 D C 1.992 178.368 176.300 0.126 0.000 0.978 235 D CA 1.036 55.101 54.000 0.108 0.000 0.833 235 D CB -0.144 40.689 40.800 0.055 0.000 0.961 235 D HN 0.514 nan 8.370 nan 0.000 0.470 236 E N 1.016 121.257 120.200 0.068 0.000 2.114 236 E HA -0.208 4.143 4.350 0.003 0.000 0.199 236 E C 1.995 178.655 176.600 0.098 0.000 1.008 236 E CA 1.032 57.475 56.400 0.071 0.000 0.810 236 E CB -0.113 29.598 29.700 0.018 0.000 0.739 236 E HN 0.287 nan 8.360 nan 0.000 0.456 237 L N -0.292 120.976 121.223 0.076 0.000 2.202 237 L HA 0.014 4.356 4.340 0.003 0.000 0.205 237 L C 2.690 179.727 176.870 0.277 0.000 1.083 237 L CA 1.051 55.963 54.840 0.120 0.000 0.790 237 L CB -0.554 41.468 42.059 -0.062 0.000 0.942 237 L HN 0.102 nan 8.230 nan 0.000 0.452 238 T N -1.392 113.313 114.554 0.252 0.000 2.788 238 T HA -0.195 4.156 4.350 0.003 0.000 0.268 238 T C 1.905 176.763 174.700 0.262 0.000 1.044 238 T CA 1.345 63.605 62.100 0.267 0.000 1.139 238 T CB -0.216 68.761 68.868 0.181 0.000 0.867 238 T HN 0.298 nan 8.240 nan 0.000 0.454 239 H N 1.215 120.356 119.070 0.119 0.000 2.333 239 H HA 0.119 4.677 4.556 0.003 0.000 0.302 239 H C 2.312 177.717 175.328 0.128 0.000 1.075 239 H CA 1.654 57.756 56.048 0.090 0.000 1.348 239 H CB -0.309 29.488 29.762 0.060 0.000 1.393 239 H HN 0.420 nan 8.280 nan 0.000 0.509 240 E N -0.316 120.021 120.200 0.228 0.000 2.065 240 E HA -0.231 4.120 4.350 0.003 0.000 0.201 240 E C 2.252 179.008 176.600 0.260 0.000 1.016 240 E CA 1.292 57.800 56.400 0.179 0.000 0.818 240 E CB -0.412 29.426 29.700 0.230 0.000 0.749 240 E HN 0.445 nan 8.360 nan 0.000 0.453 241 F N 0.865 120.896 119.950 0.135 0.000 2.027 241 F HA -0.327 4.201 4.527 0.002 0.000 0.297 241 F C 2.432 178.247 175.800 0.026 0.000 1.129 241 F CA 1.201 59.214 58.000 0.022 0.000 1.195 241 F CB -0.182 38.815 39.000 -0.006 0.000 0.960 241 F HN 0.067 nan 8.300 nan 0.000 0.485 242 L N -0.076 121.312 121.223 0.275 0.000 2.021 242 L HA -0.349 3.993 4.340 0.003 0.000 0.215 242 L C 2.460 179.409 176.870 0.132 0.000 1.074 242 L CA 1.771 56.686 54.840 0.126 0.000 0.760 242 L CB -0.596 41.530 42.059 0.112 0.000 0.889 242 L HN 0.303 nan 8.230 nan 0.000 0.433 243 Q N -0.500 119.394 119.800 0.157 0.000 2.084 243 Q HA -0.184 4.158 4.340 0.003 0.000 0.202 243 Q C 2.069 178.113 176.000 0.072 0.000 0.978 243 Q CA 1.330 57.188 55.803 0.091 0.000 0.844 243 Q CB 0.045 28.812 28.738 0.049 0.000 0.898 243 Q HN 0.417 nan 8.270 nan 0.000 0.426 244 I N 0.183 120.822 120.570 0.116 0.000 2.700 244 I HA -0.213 3.959 4.170 0.003 0.000 0.261 244 I C 1.272 177.435 176.117 0.078 0.000 1.219 244 I CA 1.217 62.573 61.300 0.094 0.000 1.463 244 I CB -0.454 37.604 38.000 0.096 0.000 1.092 244 I HN 0.279 nan 8.210 nan 0.000 0.452 245 L N -0.586 120.683 121.223 0.076 0.000 2.556 245 L HA 0.087 4.428 4.340 0.003 0.000 0.226 245 L C 2.221 179.041 176.870 -0.083 0.000 1.089 245 L CA 0.290 55.133 54.840 0.004 0.000 0.864 245 L CB -0.308 41.750 42.059 -0.001 0.000 1.067 245 L HN -0.044 nan 8.230 nan 0.000 0.477 246 E N 0.901 121.067 120.200 -0.056 0.000 2.150 246 E HA -0.196 4.156 4.350 0.003 0.000 0.193 246 E C 2.079 178.635 176.600 -0.074 0.000 0.985 246 E CA 1.239 57.589 56.400 -0.085 0.000 0.814 246 E CB 0.115 29.796 29.700 -0.032 0.000 0.752 246 E HN 0.223 nan 8.360 nan 0.000 0.466 247 K N -0.857 119.516 120.400 -0.044 0.000 2.365 247 K HA 0.044 4.366 4.320 0.003 0.000 0.197 247 K C -0.180 176.389 176.600 -0.051 0.000 1.042 247 K CA 0.796 57.057 56.287 -0.043 0.000 0.987 247 K CB 0.389 32.871 32.500 -0.029 0.000 0.779 247 K HN -0.018 nan 8.250 nan 0.000 0.484 248 T N 3.525 118.047 114.554 -0.053 0.000 3.316 248 T HA 0.138 4.490 4.350 0.003 0.000 0.341 248 T C -2.202 172.443 174.700 -0.092 0.000 1.397 248 T CA -1.372 60.696 62.100 -0.052 0.000 1.085 248 T CB 1.234 70.089 68.868 -0.021 0.000 1.160 248 T HN 0.113 nan 8.240 nan 0.000 0.694 249 P HA 0.086 nan 4.420 nan 0.000 0.249 249 P C 0.264 177.508 177.300 -0.093 0.000 1.241 249 P CA 0.299 63.328 63.100 -0.119 0.000 0.781 249 P CB 0.314 31.959 31.700 -0.092 0.000 1.088 250 N N -0.076 118.587 118.700 -0.061 0.000 2.413 250 N HA 0.008 4.750 4.740 0.003 0.000 0.193 250 N C 1.836 177.341 175.510 -0.007 0.000 1.043 250 N CA 0.285 53.319 53.050 -0.026 0.000 0.910 250 N CB -0.486 37.995 38.487 -0.010 0.000 1.111 250 N HN -0.188 nan 8.380 nan 0.000 0.452 251 R N 0.924 121.427 120.500 0.006 0.000 2.240 251 R HA 0.184 4.525 4.340 0.003 0.000 0.203 251 R C 1.701 178.024 176.300 0.037 0.000 1.011 251 R CA 0.310 56.442 56.100 0.053 0.000 1.007 251 R CB -0.813 29.534 30.300 0.077 0.000 0.911 251 R HN 0.285 nan 8.270 nan 0.000 0.468 252 L N 1.042 122.215 121.223 -0.083 0.000 1.961 252 L HA -0.105 4.236 4.340 0.003 0.000 0.210 252 L C 2.250 178.928 176.870 -0.321 0.000 1.072 252 L CA 2.019 56.702 54.840 -0.262 0.000 0.749 252 L CB -0.598 41.165 42.059 -0.493 0.000 0.889 252 L HN 0.041 nan 8.230 nan 0.000 0.432 253 K N -0.607 119.609 120.400 -0.307 0.000 2.044 253 K HA -0.235 4.087 4.320 0.003 0.000 0.210 253 K C 2.349 179.042 176.600 0.155 0.000 1.049 253 K CA 1.733 57.970 56.287 -0.084 0.000 0.927 253 K CB -0.187 32.274 32.500 -0.064 0.000 0.713 253 K HN 0.317 nan 8.250 nan 0.000 0.443 254 R N 0.186 120.762 120.500 0.127 0.000 2.159 254 R HA -0.109 4.232 4.340 0.003 0.000 0.237 254 R C 2.246 178.727 176.300 0.301 0.000 1.131 254 R CA 1.373 57.589 56.100 0.193 0.000 0.982 254 R CB -0.227 30.165 30.300 0.154 0.000 0.868 254 R HN 0.313 nan 8.270 nan 0.000 0.453 255 I N -1.453 119.335 120.570 0.364 0.000 2.333 255 I HA -0.198 3.974 4.170 0.003 0.000 0.246 255 I C 1.742 178.261 176.117 0.671 0.000 1.106 255 I CA 0.766 62.365 61.300 0.499 0.000 1.411 255 I CB -0.215 38.132 38.000 0.578 0.000 1.082 255 I HN 0.149 nan 8.210 nan 0.000 0.420 256 W N 1.541 123.083 121.300 0.402 0.000 2.388 256 W HA -0.097 4.566 4.660 0.004 0.000 0.294 256 W C 2.324 179.012 176.519 0.282 0.000 1.212 256 W CA 0.624 58.261 57.345 0.487 0.000 1.271 256 W CB -1.051 28.600 29.460 0.319 0.000 1.126 256 W HN 0.147 nan 8.180 nan 0.000 0.535 257 N N -1.169 117.787 118.700 0.427 0.000 2.459 257 N HA -0.157 4.585 4.740 0.003 0.000 0.181 257 N C 1.333 176.942 175.510 0.164 0.000 1.046 257 N CA 1.086 54.283 53.050 0.244 0.000 0.904 257 N CB -1.107 37.499 38.487 0.198 0.000 0.964 257 N HN 0.357 nan 8.380 nan 0.000 0.444 258 W N 2.530 123.817 121.300 -0.022 0.000 2.468 258 W HA -0.096 4.566 4.660 0.002 0.000 0.262 258 W C 1.652 178.037 176.519 -0.223 0.000 1.241 258 W CA 0.626 57.869 57.345 -0.170 0.000 1.232 258 W CB 0.077 29.295 29.460 -0.404 0.000 1.124 258 W HN -0.057 nan 8.180 nan 0.000 0.597 259 R N 0.194 120.493 120.500 -0.335 0.000 2.515 259 R HA 0.424 4.766 4.340 0.003 0.000 0.294 259 R C 1.040 177.162 176.300 -0.298 0.000 1.021 259 R CA 0.843 56.606 56.100 -0.562 0.000 1.081 259 R CB -0.205 29.764 30.300 -0.553 0.000 1.263 259 R HN 0.036 nan 8.270 nan 0.000 0.557 260 A N -0.426 122.280 122.820 -0.190 0.000 1.999 260 A HA 0.045 4.366 4.320 0.003 0.000 0.200 260 A C 1.886 179.393 177.584 -0.127 0.000 1.363 260 A CA 0.275 52.249 52.037 -0.105 0.000 0.844 260 A CB -0.562 18.432 19.000 -0.009 0.000 0.954 260 A HN 0.596 nan 8.150 nan 0.000 0.481 261 C N 0.233 119.452 119.300 -0.135 0.000 2.522 261 C HA 0.226 4.687 4.460 0.003 0.000 0.271 261 C C 1.541 176.399 174.990 -0.220 0.000 1.425 261 C CA 0.964 59.905 59.018 -0.128 0.000 1.751 261 C CB -1.488 26.212 27.740 -0.066 0.000 1.775 261 C HN 0.590 nan 8.230 nan 0.000 0.557 262 E N 1.027 121.009 120.200 -0.364 0.000 2.321 262 E HA 0.500 4.852 4.350 0.003 0.000 0.189 262 E C 0.515 176.928 176.600 -0.311 0.000 1.125 262 E CA 0.638 56.752 56.400 -0.476 0.000 1.005 262 E CB -0.312 28.879 29.700 -0.848 0.000 1.140 262 E HN 0.859 nan 8.360 nan 0.000 0.457 263 A N 0.000 122.695 122.820 -0.209 0.000 2.254 263 A HA 0.000 4.322 4.320 0.003 0.000 0.244 263 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 263 A CB 0.000 18.913 19.000 -0.146 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486