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 2byr_1_F DATA FIRST_RESID 0 DATA SEQUENCE LHSQANLMRL KSDLFNRSPM YPGPTKDDPL TVTLGFTLQD IVKADSSTNE DATA SEQUENCE VDLVYYEQQR WKLNSLMWDP NEYGNITDFR TSAADIWTPD ITAYSSTRPV DATA SEQUENCE QVLSPQIAVV THDGSVMFIP AQRLSFMcDP TGVDSEEGAT cAVKFGSWVY DATA SEQUENCE SGFEIDLKTD TDQVDLSSYY ASSKYEILSA TQTRQVQHYS CCPEPYIDVN DATA SEQUENCE LVVKFRERR 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 0 L HA 0.000 nan 4.340 nan 0.000 0.249 0 L C 0.000 176.933 176.870 0.105 0.000 1.165 0 L CA 0.000 54.852 54.840 0.020 0.000 0.813 0 L CB 0.000 42.073 42.059 0.024 0.000 0.961 1 H N 0.627 119.699 119.070 0.003 0.000 3.411 1 H HA 0.455 5.011 4.556 -0.000 0.000 0.232 1 H C -0.235 175.092 175.328 -0.001 0.000 1.322 1 H CA 0.171 56.219 56.048 -0.001 0.000 1.077 1 H CB -0.196 29.564 29.762 -0.003 0.000 2.741 1 H HN 0.252 nan 8.280 nan 0.000 0.596 2 S N -0.001 115.602 115.700 -0.162 0.000 2.496 2 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 2 S C 1.783 176.332 174.600 -0.085 0.000 0.996 2 S CA 0.654 58.747 58.200 -0.178 0.000 0.927 2 S CB 0.172 63.298 63.200 -0.124 0.000 0.774 2 S HN 0.542 nan 8.310 nan 0.000 0.524 3 Q N 1.236 121.011 119.800 -0.042 0.000 2.049 3 Q HA 0.026 4.366 4.340 -0.000 0.000 0.198 3 Q C 2.546 178.528 176.000 -0.031 0.000 0.971 3 Q CA 1.315 57.098 55.803 -0.033 0.000 0.833 3 Q CB -0.355 28.373 28.738 -0.016 0.000 0.896 3 Q HN 0.589 nan 8.270 nan 0.000 0.434 4 A N 1.605 124.426 122.820 0.002 0.000 1.908 4 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 4 A C 1.761 179.349 177.584 0.006 0.000 1.181 4 A CA 1.606 53.651 52.037 0.013 0.000 0.627 4 A CB -0.602 18.429 19.000 0.051 0.000 0.818 4 A HN 0.341 nan 8.150 nan 0.000 0.445 5 N N -0.251 118.459 118.700 0.016 0.000 2.069 5 N HA -0.160 4.580 4.740 -0.000 0.000 0.191 5 N C 1.658 177.143 175.510 -0.041 0.000 1.031 5 N CA 1.682 54.746 53.050 0.023 0.000 0.852 5 N CB -0.492 37.999 38.487 0.006 0.000 1.018 5 N HN 0.433 nan 8.380 nan 0.000 0.423 6 L N 1.174 122.332 121.223 -0.108 0.000 2.093 6 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 6 L C 2.236 178.939 176.870 -0.278 0.000 1.085 6 L CA 1.259 55.964 54.840 -0.224 0.000 0.755 6 L CB -0.480 41.476 42.059 -0.172 0.000 0.904 6 L HN 0.064 nan 8.230 nan 0.000 0.435 7 M N -1.018 118.481 119.600 -0.169 0.000 2.117 7 M HA -0.200 4.280 4.480 -0.000 0.000 0.262 7 M C 2.442 178.650 176.300 -0.153 0.000 1.065 7 M CA 1.859 57.068 55.300 -0.151 0.000 1.114 7 M CB -0.387 32.164 32.600 -0.081 0.000 1.361 7 M HN 0.187 nan 8.290 nan 0.000 0.408 8 R N 0.596 121.038 120.500 -0.096 0.000 2.081 8 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 8 R C 2.121 178.364 176.300 -0.095 0.000 1.131 8 R CA 1.503 57.579 56.100 -0.040 0.000 0.960 8 R CB -0.404 29.923 30.300 0.044 0.000 0.856 8 R HN 0.274 nan 8.270 nan 0.000 0.436 9 L N 1.388 122.461 121.223 -0.250 0.000 2.017 9 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 9 L C 1.809 178.227 176.870 -0.753 0.000 1.073 9 L CA 1.924 56.328 54.840 -0.726 0.000 0.745 9 L CB -0.389 40.999 42.059 -1.119 0.000 0.894 9 L HN 0.089 nan 8.230 nan 0.000 0.432 10 K N -0.508 119.460 120.400 -0.720 0.000 2.057 10 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 10 K C 2.267 178.594 176.600 -0.455 0.000 1.049 10 K CA 1.668 57.500 56.287 -0.758 0.000 0.931 10 K CB -0.358 31.809 32.500 -0.554 0.000 0.714 10 K HN 0.621 nan 8.250 nan 0.000 0.440 11 S N 1.453 117.001 115.700 -0.253 0.000 2.368 11 S HA -0.188 4.282 4.470 -0.000 0.000 0.225 11 S C 1.547 176.078 174.600 -0.113 0.000 1.030 11 S CA 1.658 59.789 58.200 -0.116 0.000 0.999 11 S CB -0.314 62.846 63.200 -0.066 0.000 0.844 11 S HN 0.142 nan 8.310 nan 0.000 0.459 12 D N 1.521 121.831 120.400 -0.150 0.000 2.144 12 D HA 0.019 4.659 4.640 -0.000 0.000 0.199 12 D C 1.947 178.163 176.300 -0.139 0.000 0.984 12 D CA 1.074 55.017 54.000 -0.095 0.000 0.834 12 D CB -0.332 40.452 40.800 -0.025 0.000 0.955 12 D HN 0.405 nan 8.370 nan 0.000 0.465 13 L N -1.155 119.871 121.223 -0.327 0.000 2.102 13 L HA -0.002 4.338 4.340 -0.000 0.000 0.202 13 L C 2.091 178.879 176.870 -0.136 0.000 1.076 13 L CA 0.729 55.364 54.840 -0.341 0.000 0.761 13 L CB -0.178 41.470 42.059 -0.684 0.000 0.921 13 L HN 0.036 nan 8.230 nan 0.000 0.444 14 F N -0.769 119.169 119.950 -0.020 0.000 2.289 14 F HA 0.011 4.539 4.527 0.000 0.000 0.280 14 F C 2.385 178.195 175.800 0.016 0.000 1.045 14 F CA -0.018 57.991 58.000 0.014 0.000 1.236 14 F CB -0.270 38.732 39.000 0.003 0.000 1.116 14 F HN -0.004 nan 8.300 nan 0.000 0.550 15 N N 0.830 119.646 118.700 0.193 0.000 2.080 15 N HA -0.072 4.668 4.740 -0.000 0.000 0.189 15 N C 0.765 176.321 175.510 0.077 0.000 1.036 15 N CA 1.066 54.183 53.050 0.112 0.000 0.846 15 N CB -0.487 38.043 38.487 0.071 0.000 1.015 15 N HN 0.134 nan 8.380 nan 0.000 0.423 16 R N 0.348 120.878 120.500 0.051 0.000 4.394 16 R HA 0.365 4.705 4.340 -0.000 0.000 0.257 16 R C -0.641 175.687 176.300 0.046 0.000 1.727 16 R CA 0.003 56.126 56.100 0.039 0.000 1.497 16 R CB 0.208 30.522 30.300 0.023 0.000 1.406 16 R HN -0.053 nan 8.270 nan 0.000 0.745 17 S N 0.185 115.926 115.700 0.067 0.000 2.578 17 S HA 0.258 4.728 4.470 -0.000 0.000 0.285 17 S C -2.615 172.045 174.600 0.099 0.000 1.126 17 S CA -1.096 57.151 58.200 0.078 0.000 0.878 17 S CB 1.504 64.753 63.200 0.081 0.000 1.091 17 S HN 0.096 nan 8.310 nan 0.000 0.450 18 P HA 0.310 nan 4.420 nan 0.000 0.274 18 P C -0.607 176.772 177.300 0.131 0.000 1.264 18 P CA -0.514 62.644 63.100 0.096 0.000 0.795 18 P CB 0.339 32.087 31.700 0.080 0.000 1.064 19 M N 0.222 119.896 119.600 0.124 0.000 2.277 19 M HA 0.277 4.757 4.480 -0.000 0.000 0.350 19 M C -0.658 175.746 176.300 0.174 0.000 1.180 19 M CA -0.801 54.596 55.300 0.161 0.000 1.103 19 M CB 0.542 33.222 32.600 0.134 0.000 1.577 19 M HN 0.222 nan 8.290 nan 0.000 0.459 20 Y N 7.587 127.934 120.300 0.079 0.000 2.650 20 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 20 Y C -1.783 174.104 175.900 -0.022 0.000 1.165 20 Y CA -1.389 56.714 58.100 0.005 0.000 1.473 20 Y CB 0.385 38.837 38.460 -0.012 0.000 1.224 20 Y HN 0.575 nan 8.280 nan 0.000 0.533 21 P HA 0.223 nan 4.420 nan 0.000 0.245 21 P C 0.141 177.105 177.300 -0.561 0.000 1.206 21 P CA 1.161 64.059 63.100 -0.337 0.000 0.781 21 P CB 0.288 31.862 31.700 -0.210 0.000 0.994 22 G N 0.982 108.892 108.800 -1.484 0.000 2.541 22 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.686 22 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.686 22 G C -3.288 170.985 174.900 -1.045 0.000 1.286 22 G CA -0.800 43.437 45.100 -1.438 0.000 0.894 22 G HN 0.029 nan 8.290 nan 0.000 0.575 23 P HA 0.507 nan 4.420 nan 0.000 0.277 23 P C 0.169 177.352 177.300 -0.195 0.000 1.240 23 P CA 0.325 63.201 63.100 -0.372 0.000 0.798 23 P CB 1.501 32.963 31.700 -0.395 0.000 0.979 24 T N -2.495 112.004 114.554 -0.091 0.000 2.888 24 T HA 0.345 4.695 4.350 -0.000 0.000 0.288 24 T C 1.128 175.827 174.700 -0.003 0.000 1.063 24 T CA -0.769 61.325 62.100 -0.011 0.000 1.010 24 T CB 1.693 70.550 68.868 -0.018 0.000 1.214 24 T HN 0.327 nan 8.240 nan 0.000 0.533 25 K N 0.080 120.484 120.400 0.007 0.000 2.103 25 K HA -0.147 4.173 4.320 -0.000 0.000 0.207 25 K C 1.298 177.862 176.600 -0.059 0.000 1.048 25 K CA 1.915 58.181 56.287 -0.034 0.000 0.930 25 K CB -0.399 32.021 32.500 -0.133 0.000 0.716 25 K HN 0.574 nan 8.250 nan 0.000 0.444 26 D N 0.260 120.630 120.400 -0.049 0.000 2.350 26 D HA -0.103 4.537 4.640 -0.000 0.000 0.216 26 D C -0.136 176.150 176.300 -0.024 0.000 0.968 26 D CA 1.017 54.991 54.000 -0.042 0.000 0.894 26 D CB 0.109 40.888 40.800 -0.034 0.000 0.909 26 D HN 0.301 nan 8.370 nan 0.000 0.520 27 D N -0.192 120.197 120.400 -0.018 0.000 2.978 27 D HA 0.125 4.765 4.640 -0.000 0.000 0.268 27 D C -2.675 173.619 176.300 -0.009 0.000 1.252 27 D CA -1.480 52.516 54.000 -0.005 0.000 0.771 27 D CB 1.131 41.936 40.800 0.009 0.000 1.361 27 D HN -0.138 nan 8.370 nan 0.000 0.558 28 P HA 0.259 nan 4.420 nan 0.000 0.272 28 P C -0.794 176.504 177.300 -0.003 0.000 1.230 28 P CA -0.718 62.382 63.100 -0.001 0.000 0.788 28 P CB 1.240 32.963 31.700 0.039 0.000 0.949 29 L N 1.842 123.055 121.223 -0.017 0.000 2.349 29 L HA 0.390 4.730 4.340 -0.000 0.000 0.278 29 L C -0.407 176.491 176.870 0.047 0.000 0.996 29 L CA -0.107 54.737 54.840 0.007 0.000 0.825 29 L CB 1.420 43.452 42.059 -0.046 0.000 1.243 29 L HN 0.257 nan 8.230 nan 0.000 0.412 30 T N 4.287 118.887 114.554 0.076 0.000 2.794 30 T HA 0.495 4.845 4.350 -0.000 0.000 0.296 30 T C -0.236 174.553 174.700 0.148 0.000 0.949 30 T CA -0.260 61.894 62.100 0.089 0.000 1.101 30 T CB 0.772 69.682 68.868 0.070 0.000 0.905 30 T HN 0.357 nan 8.240 nan 0.000 0.516 31 V N 3.923 123.920 119.914 0.138 0.000 2.448 31 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 31 V C 0.341 176.513 176.094 0.130 0.000 1.025 31 V CA -0.795 61.616 62.300 0.186 0.000 0.859 31 V CB 2.005 33.918 31.823 0.151 0.000 0.988 31 V HN 0.934 nan 8.190 nan 0.000 0.431 32 T N 6.101 120.737 114.554 0.136 0.000 2.794 32 T HA 0.679 5.029 4.350 -0.000 0.000 0.280 32 T C -0.786 173.927 174.700 0.022 0.000 0.987 32 T CA -0.237 61.902 62.100 0.065 0.000 0.993 32 T CB 1.226 70.123 68.868 0.048 0.000 0.939 32 T HN 0.335 nan 8.240 nan 0.000 0.449 33 L N 3.006 124.200 121.223 -0.049 0.000 2.381 33 L HA 0.796 5.136 4.340 -0.000 0.000 0.274 33 L C -0.028 176.675 176.870 -0.278 0.000 0.988 33 L CA 0.026 54.752 54.840 -0.190 0.000 0.824 33 L CB 1.665 43.611 42.059 -0.188 0.000 1.263 33 L HN 0.807 nan 8.230 nan 0.000 0.410 34 G N 2.744 111.294 108.800 -0.417 0.000 2.612 34 G HA2 0.658 4.618 3.960 -0.000 0.000 0.298 34 G HA3 0.658 4.618 3.960 -0.000 0.000 0.298 34 G C -1.849 172.703 174.900 -0.580 0.000 1.336 34 G CA -0.369 44.519 45.100 -0.353 0.000 0.953 34 G HN 0.234 nan 8.290 nan 0.000 0.482 35 F N 0.144 120.040 119.950 -0.090 0.000 2.508 35 F HA 0.620 5.147 4.527 -0.000 0.000 0.325 35 F C 0.423 176.142 175.800 -0.136 0.000 1.090 35 F CA -0.629 57.302 58.000 -0.115 0.000 0.945 35 F CB 3.063 41.941 39.000 -0.203 0.000 1.156 35 F HN 0.243 nan 8.300 nan 0.000 0.463 36 T N 4.499 119.012 114.554 -0.067 0.000 2.815 36 T HA 0.512 4.862 4.350 -0.000 0.000 0.289 36 T C -0.439 174.143 174.700 -0.197 0.000 1.000 36 T CA -0.556 61.367 62.100 -0.294 0.000 0.958 36 T CB 0.549 68.903 68.868 -0.856 0.000 0.944 36 T HN 0.294 nan 8.240 nan 0.000 0.442 37 L N 3.540 124.757 121.223 -0.010 0.000 2.290 37 L HA 0.382 4.722 4.340 -0.000 0.000 0.284 37 L C 1.349 178.359 176.870 0.233 0.000 1.078 37 L CA -0.374 54.549 54.840 0.138 0.000 0.815 37 L CB 1.165 43.310 42.059 0.144 0.000 1.162 37 L HN 0.705 nan 8.230 nan 0.000 0.435 38 Q N 0.852 120.754 119.800 0.169 0.000 2.462 38 Q HA 0.160 4.500 4.340 -0.000 0.000 0.224 38 Q C -0.438 175.429 176.000 -0.222 0.000 0.911 38 Q CA 0.342 56.163 55.803 0.030 0.000 0.925 38 Q CB 0.946 29.686 28.738 0.003 0.000 1.063 38 Q HN 0.556 nan 8.270 nan 0.000 0.572 39 D N -0.555 119.824 120.400 -0.035 0.000 2.878 39 D HA 0.290 4.930 4.640 -0.000 0.000 0.211 39 D C -1.641 174.747 176.300 0.146 0.000 1.271 39 D CA -0.374 53.572 54.000 -0.091 0.000 0.845 39 D CB 1.629 42.386 40.800 -0.072 0.000 1.679 39 D HN -0.034 nan 8.370 nan 0.000 0.536 40 I N 3.858 124.566 120.570 0.231 0.000 2.291 40 I HA 0.140 4.310 4.170 -0.000 0.000 0.292 40 I C 1.427 177.642 176.117 0.163 0.000 1.064 40 I CA -0.445 60.906 61.300 0.085 0.000 1.269 40 I CB 1.473 39.390 38.000 -0.137 0.000 1.418 40 I HN 0.266 nan 8.210 nan 0.000 0.485 41 V N 5.174 125.148 119.914 0.099 0.000 2.649 41 V HA 0.014 4.134 4.120 -0.000 0.000 0.248 41 V C 0.798 176.991 176.094 0.164 0.000 1.054 41 V CA 1.172 63.547 62.300 0.126 0.000 1.073 41 V CB -0.396 31.467 31.823 0.067 0.000 0.699 41 V HN 0.673 nan 8.190 nan 0.000 0.463 42 K N -0.187 120.261 120.400 0.080 0.000 2.543 42 K HA 0.646 4.966 4.320 -0.000 0.000 0.255 42 K C -1.724 174.831 176.600 -0.074 0.000 0.934 42 K CA -0.277 56.054 56.287 0.074 0.000 0.810 42 K CB 2.196 34.718 32.500 0.037 0.000 1.315 42 K HN 0.088 nan 8.250 nan 0.000 0.433 43 A N 3.369 126.172 122.820 -0.028 0.000 2.409 43 A HA 0.259 4.579 4.320 -0.000 0.000 0.300 43 A C -1.340 176.249 177.584 0.009 0.000 1.273 43 A CA -0.595 51.388 52.037 -0.090 0.000 0.774 43 A CB 0.835 19.737 19.000 -0.163 0.000 1.144 43 A HN 0.652 nan 8.150 nan 0.000 0.472 44 D N 2.626 123.009 120.400 -0.028 0.000 2.380 44 D HA 0.223 4.863 4.640 -0.000 0.000 0.230 44 D C 1.303 177.595 176.300 -0.013 0.000 1.154 44 D CA 0.483 54.478 54.000 -0.008 0.000 0.859 44 D CB 1.062 41.849 40.800 -0.022 0.000 1.045 44 D HN 0.416 nan 8.370 nan 0.000 0.495 45 S N 1.457 117.162 115.700 0.007 0.000 2.562 45 S HA -0.117 4.353 4.470 -0.000 0.000 0.221 45 S C 1.828 176.426 174.600 -0.002 0.000 0.975 45 S CA 0.605 58.806 58.200 0.002 0.000 0.918 45 S CB -0.109 63.099 63.200 0.013 0.000 0.772 45 S HN 0.380 nan 8.310 nan 0.000 0.531 46 S N 2.366 118.065 115.700 -0.001 0.000 2.395 46 S HA -0.093 4.377 4.470 -0.000 0.000 0.225 46 S C 1.856 176.451 174.600 -0.008 0.000 1.027 46 S CA 1.253 59.452 58.200 -0.002 0.000 0.965 46 S CB -1.101 62.100 63.200 0.001 0.000 0.812 46 S HN 0.732 nan 8.310 nan 0.000 0.482 47 T N -2.395 112.150 114.554 -0.015 0.000 3.010 47 T HA 0.304 4.654 4.350 -0.000 0.000 0.257 47 T C 0.192 174.874 174.700 -0.030 0.000 1.020 47 T CA -0.010 62.079 62.100 -0.020 0.000 0.938 47 T CB -0.473 68.383 68.868 -0.021 0.000 1.049 47 T HN 0.277 nan 8.240 nan 0.000 0.522 48 N N 2.044 120.722 118.700 -0.037 0.000 2.738 48 N HA -0.129 4.611 4.740 -0.000 0.000 0.249 48 N C -0.945 174.507 175.510 -0.096 0.000 1.047 48 N CA 0.780 53.798 53.050 -0.054 0.000 0.707 48 N CB -1.325 37.142 38.487 -0.035 0.000 0.937 48 N HN 0.757 nan 8.380 nan 0.000 0.545 49 E N -0.745 119.383 120.200 -0.119 0.000 2.238 49 E HA 0.671 5.021 4.350 -0.000 0.000 0.267 49 E C -0.574 175.867 176.600 -0.266 0.000 0.887 49 E CA -0.893 55.392 56.400 -0.193 0.000 0.769 49 E CB 2.384 32.012 29.700 -0.121 0.000 1.187 49 E HN -0.049 nan 8.360 nan 0.000 0.416 50 V N 2.538 122.157 119.914 -0.493 0.000 2.656 50 V HA 0.248 4.368 4.120 -0.000 0.000 0.307 50 V C -1.139 174.696 176.094 -0.432 0.000 1.051 50 V CA -0.891 61.099 62.300 -0.516 0.000 0.893 50 V CB 2.120 33.515 31.823 -0.714 0.000 0.999 50 V HN 0.637 nan 8.190 nan 0.000 0.426 51 D N 4.101 124.380 120.400 -0.201 0.000 2.280 51 D HA 0.537 5.177 4.640 -0.000 0.000 0.236 51 D C -0.775 175.544 176.300 0.031 0.000 1.082 51 D CA -0.237 53.740 54.000 -0.038 0.000 0.834 51 D CB 1.957 42.754 40.800 -0.006 0.000 1.100 51 D HN 0.176 nan 8.370 nan 0.000 0.486 52 L N 3.090 124.415 121.223 0.170 0.000 2.333 52 L HA 0.457 4.797 4.340 -0.000 0.000 0.280 52 L C -1.159 175.889 176.870 0.295 0.000 1.004 52 L CA -0.971 54.006 54.840 0.228 0.000 0.820 52 L CB 1.874 44.104 42.059 0.286 0.000 1.247 52 L HN 0.112 nan 8.230 nan 0.000 0.416 53 V N 7.155 127.204 119.914 0.226 0.000 2.370 53 V HA 0.572 4.692 4.120 -0.000 0.000 0.283 53 V C -0.629 175.606 176.094 0.236 0.000 1.023 53 V CA -0.400 62.002 62.300 0.171 0.000 0.857 53 V CB 0.863 32.722 31.823 0.060 0.000 0.985 53 V HN 0.810 nan 8.190 nan 0.000 0.443 54 Y N 4.417 124.745 120.300 0.047 0.000 2.764 54 Y HA 0.823 5.373 4.550 -0.000 0.000 0.331 54 Y C -1.334 174.609 175.900 0.072 0.000 1.280 54 Y CA -1.917 56.186 58.100 0.006 0.000 1.065 54 Y CB 1.524 39.992 38.460 0.014 0.000 1.319 54 Y HN 0.594 nan 8.280 nan 0.000 0.453 55 Y N -1.038 119.269 120.300 0.012 0.000 2.581 55 Y HA 0.748 5.298 4.550 -0.000 0.000 0.345 55 Y C -1.300 174.619 175.900 0.032 0.000 1.036 55 Y CA -1.379 56.619 58.100 -0.169 0.000 1.042 55 Y CB 2.409 40.770 38.460 -0.164 0.000 1.289 55 Y HN 0.786 nan 8.280 nan 0.000 0.471 56 E N 2.457 122.733 120.200 0.127 0.000 2.207 56 E HA 0.135 4.485 4.350 -0.000 0.000 0.250 56 E C -1.348 175.167 176.600 -0.142 0.000 0.890 56 E CA -0.721 55.620 56.400 -0.097 0.000 0.749 56 E CB 1.212 30.852 29.700 -0.099 0.000 1.193 56 E HN 0.733 nan 8.360 nan 0.000 0.423 57 Q N 3.563 123.294 119.800 -0.116 0.000 2.293 57 Q HA 0.106 4.446 4.340 -0.000 0.000 0.263 57 Q C -0.898 175.043 176.000 -0.098 0.000 1.002 57 Q CA 0.169 55.923 55.803 -0.082 0.000 0.910 57 Q CB 0.777 29.503 28.738 -0.020 0.000 1.185 57 Q HN 0.507 nan 8.270 nan 0.000 0.401 58 Q N 3.557 123.360 119.800 0.005 0.000 2.340 58 Q HA 0.516 4.856 4.340 -0.000 0.000 0.268 58 Q C -1.136 175.016 176.000 0.253 0.000 1.031 58 Q CA -0.599 55.306 55.803 0.171 0.000 0.804 58 Q CB 2.368 31.311 28.738 0.343 0.000 1.286 58 Q HN 0.483 nan 8.270 nan 0.000 0.448 59 R N 2.055 122.717 120.500 0.269 0.000 2.628 59 R HA 0.612 4.952 4.340 -0.000 0.000 0.288 59 R C -1.607 174.918 176.300 0.376 0.000 0.980 59 R CA -0.568 55.628 56.100 0.159 0.000 0.891 59 R CB 1.731 32.045 30.300 0.023 0.000 1.188 59 R HN 0.736 nan 8.270 nan 0.000 0.450 60 W N 1.167 122.494 121.300 0.046 0.000 3.005 60 W HA 0.552 5.212 4.660 0.000 0.000 0.343 60 W C -1.882 174.637 176.519 -0.001 0.000 1.243 60 W CA -1.035 56.337 57.345 0.045 0.000 1.186 60 W CB 1.035 30.571 29.460 0.127 0.000 1.453 60 W HN 0.330 nan 8.180 nan 0.000 0.575 61 K N 2.157 122.623 120.400 0.109 0.000 2.565 61 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 61 K C -1.934 174.658 176.600 -0.014 0.000 0.958 61 K CA -0.544 55.710 56.287 -0.054 0.000 0.806 61 K CB 1.373 33.829 32.500 -0.074 0.000 1.194 61 K HN 0.723 nan 8.250 nan 0.000 0.434 62 L N 4.071 125.249 121.223 -0.074 0.000 2.329 62 L HA 0.351 4.691 4.340 -0.000 0.000 0.279 62 L C 0.693 177.497 176.870 -0.109 0.000 1.014 62 L CA -1.042 53.709 54.840 -0.148 0.000 0.814 62 L CB 1.638 43.543 42.059 -0.257 0.000 1.257 62 L HN 0.706 nan 8.230 nan 0.000 0.424 63 N N 0.454 119.096 118.700 -0.097 0.000 2.166 63 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 63 N C 1.782 177.282 175.510 -0.016 0.000 1.019 63 N CA 1.485 54.506 53.050 -0.047 0.000 0.856 63 N CB -0.130 38.340 38.487 -0.027 0.000 0.993 63 N HN 0.702 nan 8.380 nan 0.000 0.426 64 S N -0.158 115.524 115.700 -0.030 0.000 2.500 64 S HA 0.004 4.474 4.470 -0.000 0.000 0.239 64 S C 1.452 176.094 174.600 0.070 0.000 0.989 64 S CA 0.547 58.764 58.200 0.028 0.000 0.951 64 S CB -0.340 62.883 63.200 0.039 0.000 0.759 64 S HN 0.266 nan 8.310 nan 0.000 0.523 65 L N 0.192 121.453 121.223 0.063 0.000 2.728 65 L HA 0.405 4.745 4.340 -0.000 0.000 0.238 65 L C 0.605 177.601 176.870 0.211 0.000 1.143 65 L CA -0.195 54.733 54.840 0.145 0.000 0.937 65 L CB -0.095 42.040 42.059 0.128 0.000 1.225 65 L HN 0.272 nan 8.230 nan 0.000 0.507 66 M N 0.283 119.955 119.600 0.121 0.000 2.255 66 M HA 0.251 4.731 4.480 -0.000 0.000 0.336 66 M C -0.794 175.669 176.300 0.272 0.000 1.135 66 M CA 0.121 55.468 55.300 0.078 0.000 1.145 66 M CB 0.990 33.587 32.600 -0.005 0.000 1.473 66 M HN 0.143 nan 8.290 nan 0.000 0.462 67 W N 1.085 122.405 121.300 0.034 0.000 3.275 67 W HA 0.418 5.078 4.660 -0.000 0.000 0.306 67 W C -2.094 174.511 176.519 0.143 0.000 1.259 67 W CA -1.025 56.365 57.345 0.075 0.000 1.194 67 W CB 0.366 29.794 29.460 -0.054 0.000 1.375 67 W HN 0.451 nan 8.180 nan 0.000 0.564 68 D N 3.326 123.941 120.400 0.359 0.000 2.316 68 D HA 0.353 4.993 4.640 -0.000 0.000 0.245 68 D C -1.394 175.140 176.300 0.390 0.000 1.171 68 D CA -2.377 51.752 54.000 0.214 0.000 0.856 68 D CB 1.934 42.836 40.800 0.170 0.000 1.090 68 D HN 0.096 nan 8.370 nan 0.000 0.476 69 P HA -0.156 nan 4.420 nan 0.000 0.217 69 P C 0.911 178.346 177.300 0.225 0.000 1.151 69 P CA 0.974 64.228 63.100 0.257 0.000 0.849 69 P CB 0.230 31.900 31.700 -0.049 0.000 0.787 70 N N -0.505 118.268 118.700 0.122 0.000 2.453 70 N HA -0.120 4.620 4.740 -0.000 0.000 0.183 70 N C 1.209 176.752 175.510 0.055 0.000 1.041 70 N CA 0.907 54.001 53.050 0.072 0.000 0.900 70 N CB -0.191 38.316 38.487 0.033 0.000 0.961 70 N HN 0.412 nan 8.380 nan 0.000 0.443 71 E N -0.739 119.505 120.200 0.074 0.000 2.479 71 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 71 E C -0.270 176.092 176.600 -0.397 0.000 1.049 71 E CA 0.197 56.513 56.400 -0.139 0.000 0.870 71 E CB 0.288 29.888 29.700 -0.167 0.000 0.944 71 E HN 0.378 nan 8.360 nan 0.000 0.492 72 Y N -0.376 119.975 120.300 0.085 0.000 2.658 72 Y HA 0.278 4.828 4.550 0.000 0.000 0.273 72 Y C 0.832 176.748 175.900 0.027 0.000 0.992 72 Y CA -0.360 57.755 58.100 0.026 0.000 1.105 72 Y CB 1.284 39.716 38.460 -0.047 0.000 1.188 72 Y HN 0.036 nan 8.280 nan 0.000 0.616 73 G N 1.258 110.130 108.800 0.120 0.000 2.249 73 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.273 73 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.273 73 G C 0.397 175.330 174.900 0.055 0.000 1.036 73 G CA 0.531 45.670 45.100 0.064 0.000 0.824 73 G HN 0.557 nan 8.290 nan 0.000 0.504 74 N N -1.905 116.856 118.700 0.101 0.000 2.747 74 N HA -0.176 4.564 4.740 -0.000 0.000 0.249 74 N C 0.486 176.060 175.510 0.107 0.000 1.107 74 N CA 1.517 54.616 53.050 0.081 0.000 0.707 74 N CB -1.177 37.329 38.487 0.031 0.000 1.054 74 N HN 0.782 nan 8.380 nan 0.000 0.555 75 I N 0.796 121.483 120.570 0.195 0.000 2.416 75 I HA 0.035 4.205 4.170 -0.000 0.000 0.288 75 I C 1.844 178.217 176.117 0.427 0.000 1.051 75 I CA 0.251 61.696 61.300 0.241 0.000 1.375 75 I CB 1.027 39.129 38.000 0.170 0.000 1.407 75 I HN 0.171 nan 8.210 nan 0.000 0.516 76 T N 0.115 114.850 114.554 0.303 0.000 3.000 76 T HA 0.150 4.500 4.350 -0.000 0.000 0.248 76 T C 0.125 175.030 174.700 0.342 0.000 1.034 76 T CA -0.093 62.137 62.100 0.218 0.000 1.060 76 T CB 0.111 69.011 68.868 0.053 0.000 0.983 76 T HN 0.667 nan 8.240 nan 0.000 0.482 77 D N 0.723 121.347 120.400 0.374 0.000 2.643 77 D HA 0.544 5.184 4.640 -0.000 0.000 0.283 77 D C -0.933 175.565 176.300 0.331 0.000 1.242 77 D CA -1.119 53.064 54.000 0.305 0.000 0.863 77 D CB 1.171 42.023 40.800 0.087 0.000 1.382 77 D HN 0.355 nan 8.370 nan 0.000 0.444 78 F N -2.536 117.502 119.950 0.148 0.000 2.713 78 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 78 F C -1.054 174.776 175.800 0.050 0.000 1.141 78 F CA -1.214 56.817 58.000 0.051 0.000 0.939 78 F CB 1.112 40.091 39.000 -0.035 0.000 1.325 78 F HN 0.142 nan 8.300 nan 0.000 0.453 79 R N 0.731 121.404 120.500 0.288 0.000 2.404 79 R HA 0.749 5.089 4.340 -0.000 0.000 0.291 79 R C -0.724 175.783 176.300 0.344 0.000 1.025 79 R CA -0.427 55.789 56.100 0.193 0.000 0.991 79 R CB 1.585 31.956 30.300 0.118 0.000 1.053 79 R HN 0.908 nan 8.270 nan 0.000 0.479 80 T N 0.132 114.829 114.554 0.237 0.000 2.932 80 T HA 0.263 4.613 4.350 -0.000 0.000 0.318 80 T C -0.911 173.843 174.700 0.089 0.000 1.265 80 T CA -0.566 61.679 62.100 0.242 0.000 1.036 80 T CB 1.153 70.302 68.868 0.468 0.000 1.209 80 T HN 0.495 nan 8.240 nan 0.000 0.484 81 S N 2.147 117.872 115.700 0.040 0.000 2.552 81 S HA 0.350 4.820 4.470 -0.000 0.000 0.289 81 S C 1.670 176.222 174.600 -0.081 0.000 1.304 81 S CA 0.268 58.460 58.200 -0.014 0.000 1.063 81 S CB 0.221 63.405 63.200 -0.026 0.000 0.848 81 S HN 0.924 nan 8.310 nan 0.000 0.499 82 A N 4.683 127.432 122.820 -0.119 0.000 2.070 82 A HA 0.143 4.463 4.320 -0.000 0.000 0.220 82 A C 2.242 179.699 177.584 -0.211 0.000 1.159 82 A CA 1.529 53.400 52.037 -0.278 0.000 0.656 82 A CB -1.002 17.707 19.000 -0.485 0.000 0.800 82 A HN 1.200 nan 8.150 nan 0.000 0.453 83 A N -0.221 122.517 122.820 -0.136 0.000 2.119 83 A HA -0.052 4.268 4.320 -0.000 0.000 0.217 83 A C 1.487 178.990 177.584 -0.135 0.000 1.153 83 A CA 1.468 53.438 52.037 -0.112 0.000 0.692 83 A CB -0.300 18.656 19.000 -0.074 0.000 0.799 83 A HN 0.416 nan 8.150 nan 0.000 0.458 84 D N -0.105 120.177 120.400 -0.196 0.000 2.277 84 D HA 0.080 4.720 4.640 -0.000 0.000 0.208 84 D C 0.982 177.035 176.300 -0.412 0.000 0.962 84 D CA 0.845 54.633 54.000 -0.353 0.000 0.865 84 D CB -0.047 40.450 40.800 -0.504 0.000 0.939 84 D HN 0.721 nan 8.370 nan 0.000 0.510 85 I N -4.037 116.406 120.570 -0.211 0.000 2.910 85 I HA 0.475 4.645 4.170 -0.000 0.000 0.310 85 I C -0.424 175.777 176.117 0.140 0.000 1.043 85 I CA -1.480 59.821 61.300 0.001 0.000 1.053 85 I CB 1.607 39.676 38.000 0.116 0.000 1.242 85 I HN -0.211 nan 8.210 nan 0.000 0.452 86 W N 4.079 125.457 121.300 0.129 0.000 2.181 86 W HA 0.471 5.131 4.660 -0.000 0.000 0.335 86 W C -0.388 176.182 176.519 0.085 0.000 1.310 86 W CA 0.564 57.987 57.345 0.130 0.000 1.226 86 W CB 0.874 30.504 29.460 0.284 0.000 1.155 86 W HN 0.764 nan 8.180 nan 0.000 0.565 87 T N 4.699 118.735 114.554 -0.862 0.000 2.900 87 T HA 0.555 4.905 4.350 -0.000 0.000 0.295 87 T C -2.627 170.916 174.700 -1.929 0.000 1.044 87 T CA -2.160 59.273 62.100 -1.113 0.000 0.995 87 T CB 1.671 70.202 68.868 -0.561 0.000 1.072 87 T HN 0.326 nan 8.240 nan 0.000 0.473 88 P HA 0.235 nan 4.420 nan 0.000 0.274 88 P C -0.359 176.689 177.300 -0.421 0.000 1.231 88 P CA -0.233 62.246 63.100 -1.034 0.000 0.790 88 P CB 0.584 31.957 31.700 -0.544 0.000 0.951 89 D N 2.200 122.529 120.400 -0.118 0.000 3.085 89 D HA 0.052 4.692 4.640 -0.000 0.000 0.243 89 D C 0.228 176.604 176.300 0.127 0.000 1.232 89 D CA -0.311 53.707 54.000 0.030 0.000 0.913 89 D CB -0.608 40.282 40.800 0.150 0.000 1.108 89 D HN 0.062 nan 8.370 nan 0.000 0.468 90 I N 1.277 121.896 120.570 0.082 0.000 2.598 90 I HA 0.085 4.255 4.170 -0.000 0.000 0.284 90 I C 0.566 176.785 176.117 0.169 0.000 1.140 90 I CA 0.301 61.683 61.300 0.137 0.000 1.420 90 I CB 0.198 38.263 38.000 0.108 0.000 1.387 90 I HN 0.026 nan 8.210 nan 0.000 0.553 91 T N 5.093 119.747 114.554 0.168 0.000 2.893 91 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 91 T C -0.029 174.644 174.700 -0.045 0.000 1.027 91 T CA -0.633 61.543 62.100 0.127 0.000 0.988 91 T CB 1.944 70.942 68.868 0.217 0.000 1.043 91 T HN 0.666 nan 8.240 nan 0.000 0.461 92 A N 2.054 124.834 122.820 -0.066 0.000 2.395 92 A HA 0.370 4.690 4.320 -0.000 0.000 0.286 92 A C 0.532 177.993 177.584 -0.204 0.000 1.193 92 A CA -0.221 51.502 52.037 -0.523 0.000 0.852 92 A CB -0.454 18.306 19.000 -0.400 0.000 1.118 92 A HN 1.063 nan 8.150 nan 0.000 0.524 93 Y N 2.104 122.298 120.300 -0.175 0.000 2.439 93 Y HA -0.135 4.415 4.550 0.000 0.000 0.292 93 Y C 2.139 178.040 175.900 0.002 0.000 1.130 93 Y CA 0.978 59.093 58.100 0.025 0.000 1.254 93 Y CB 0.315 38.798 38.460 0.038 0.000 1.000 93 Y HN 0.781 nan 8.280 nan 0.000 0.554 94 S N -0.587 115.146 115.700 0.054 0.000 2.588 94 S HA 0.131 4.601 4.470 -0.000 0.000 0.245 94 S C 0.207 174.860 174.600 0.088 0.000 1.021 94 S CA -0.540 57.703 58.200 0.071 0.000 1.006 94 S CB -0.532 62.707 63.200 0.064 0.000 0.830 94 S HN 0.198 nan 8.310 nan 0.000 0.468 95 S N 1.347 117.081 115.700 0.055 0.000 2.579 95 S HA 0.341 4.811 4.470 -0.000 0.000 0.275 95 S C 0.986 175.627 174.600 0.068 0.000 1.345 95 S CA 0.238 58.488 58.200 0.084 0.000 1.031 95 S CB 0.876 64.107 63.200 0.051 0.000 0.892 95 S HN 0.578 nan 8.310 nan 0.000 0.529 96 T N -1.503 113.089 114.554 0.063 0.000 3.003 96 T HA 0.353 4.703 4.350 -0.000 0.000 0.261 96 T C 0.426 175.138 174.700 0.021 0.000 1.003 96 T CA -0.510 61.610 62.100 0.033 0.000 0.917 96 T CB -0.078 68.802 68.868 0.019 0.000 1.084 96 T HN 0.670 nan 8.240 nan 0.000 0.522 97 R N 1.116 121.634 120.500 0.029 0.000 2.808 97 R HA 0.559 4.899 4.340 -0.000 0.000 0.272 97 R C -3.221 173.091 176.300 0.020 0.000 0.995 97 R CA -2.195 53.916 56.100 0.019 0.000 0.917 97 R CB 0.704 31.017 30.300 0.021 0.000 1.217 97 R HN 0.025 nan 8.270 nan 0.000 0.471 98 P HA 0.027 nan 4.420 nan 0.000 0.268 98 P C -0.212 177.103 177.300 0.024 0.000 1.204 98 P CA -0.277 62.824 63.100 0.003 0.000 0.768 98 P CB 0.452 32.147 31.700 -0.008 0.000 0.842 99 V N 4.103 124.038 119.914 0.035 0.000 2.788 99 V HA -0.087 4.033 4.120 -0.000 0.000 0.307 99 V C 0.774 176.886 176.094 0.030 0.000 1.069 99 V CA 0.662 62.995 62.300 0.055 0.000 1.173 99 V CB -0.114 31.753 31.823 0.074 0.000 0.925 99 V HN 0.514 nan 8.190 nan 0.000 0.492 100 Q N 3.066 122.882 119.800 0.027 0.000 2.325 100 Q HA 0.423 4.763 4.340 -0.000 0.000 0.262 100 Q C -0.924 175.070 176.000 -0.011 0.000 0.968 100 Q CA -0.648 55.160 55.803 0.008 0.000 0.877 100 Q CB 2.074 30.818 28.738 0.010 0.000 1.253 100 Q HN 0.616 nan 8.270 nan 0.000 0.448 101 V N 5.048 124.954 119.914 -0.013 0.000 2.508 101 V HA 0.033 4.153 4.120 -0.000 0.000 0.281 101 V C 0.954 177.029 176.094 -0.032 0.000 1.041 101 V CA 0.392 62.676 62.300 -0.027 0.000 1.016 101 V CB 0.586 32.404 31.823 -0.008 0.000 0.984 101 V HN 0.808 nan 8.190 nan 0.000 0.478 102 L N 3.525 124.717 121.223 -0.051 0.000 2.609 102 L HA 0.192 4.532 4.340 -0.000 0.000 0.230 102 L C 1.014 177.856 176.870 -0.047 0.000 1.087 102 L CA 0.247 55.059 54.840 -0.046 0.000 0.874 102 L CB 0.441 42.470 42.059 -0.051 0.000 1.114 102 L HN 0.780 nan 8.230 nan 0.000 0.488 103 S N -1.102 114.563 115.700 -0.058 0.000 2.648 103 S HA 0.656 5.126 4.470 -0.000 0.000 0.305 103 S C -2.723 171.860 174.600 -0.028 0.000 1.094 103 S CA -1.602 56.562 58.200 -0.060 0.000 0.983 103 S CB 1.382 64.518 63.200 -0.107 0.000 1.101 103 S HN -0.225 nan 8.310 nan 0.000 0.514 104 P HA 0.222 nan 4.420 nan 0.000 0.268 104 P C -0.923 176.412 177.300 0.059 0.000 1.205 104 P CA -0.162 62.948 63.100 0.016 0.000 0.771 104 P CB 0.225 31.931 31.700 0.011 0.000 0.858 105 Q N 2.744 122.608 119.800 0.106 0.000 2.655 105 Q HA 0.420 4.760 4.340 -0.000 0.000 0.228 105 Q C -0.324 175.797 176.000 0.202 0.000 1.186 105 Q CA 0.131 56.083 55.803 0.249 0.000 1.004 105 Q CB 0.184 29.059 28.738 0.229 0.000 1.242 105 Q HN 0.490 nan 8.270 nan 0.000 0.558 106 I N 0.651 121.361 120.570 0.233 0.000 2.582 106 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 106 I C -0.498 175.732 176.117 0.189 0.000 1.066 106 I CA -1.018 60.362 61.300 0.132 0.000 1.053 106 I CB 2.179 40.227 38.000 0.081 0.000 1.241 106 I HN 0.317 nan 8.210 nan 0.000 0.421 107 A N 5.448 128.320 122.820 0.087 0.000 2.330 107 A HA 0.882 5.202 4.320 -0.000 0.000 0.329 107 A C -0.909 176.663 177.584 -0.020 0.000 1.135 107 A CA -0.577 51.499 52.037 0.064 0.000 0.817 107 A CB 1.586 20.546 19.000 -0.066 0.000 1.269 107 A HN 0.405 nan 8.150 nan 0.000 0.469 108 V N 1.297 121.163 119.914 -0.081 0.000 2.398 108 V HA 0.494 4.614 4.120 -0.000 0.000 0.286 108 V C -0.417 175.513 176.094 -0.273 0.000 1.026 108 V CA -0.416 61.792 62.300 -0.153 0.000 0.868 108 V CB 1.303 33.063 31.823 -0.105 0.000 0.982 108 V HN 0.621 nan 8.190 nan 0.000 0.443 109 V N 3.787 123.433 119.914 -0.446 0.000 2.555 109 V HA 0.582 4.702 4.120 -0.000 0.000 0.302 109 V C 0.189 176.089 176.094 -0.323 0.000 1.038 109 V CA -0.323 61.691 62.300 -0.476 0.000 0.887 109 V CB 2.228 33.628 31.823 -0.704 0.000 0.991 109 V HN 0.949 nan 8.190 nan 0.000 0.434 110 T N 1.715 116.125 114.554 -0.239 0.000 2.940 110 T HA 0.318 4.668 4.350 -0.000 0.000 0.288 110 T C 1.146 175.498 174.700 -0.581 0.000 1.033 110 T CA -0.037 61.911 62.100 -0.253 0.000 1.033 110 T CB 1.261 69.961 68.868 -0.280 0.000 1.079 110 T HN 0.994 nan 8.240 nan 0.000 0.496 111 H N 0.850 119.320 119.070 -1.000 0.000 2.426 111 H HA -0.136 4.420 4.556 0.000 0.000 0.298 111 H C 1.315 176.108 175.328 -0.892 0.000 1.107 111 H CA 2.066 57.064 56.048 -1.750 0.000 1.298 111 H CB -0.269 28.700 29.762 -1.322 0.000 1.377 111 H HN 0.567 nan 8.280 nan 0.000 0.519 112 D N -0.342 119.449 120.400 -1.014 0.000 2.363 112 D HA 0.057 4.697 4.640 -0.000 0.000 0.226 112 D C 1.736 177.821 176.300 -0.358 0.000 1.020 112 D CA 0.637 54.276 54.000 -0.601 0.000 0.892 112 D CB -0.454 40.001 40.800 -0.575 0.000 0.900 112 D HN 0.729 nan 8.370 nan 0.000 0.531 113 G N 0.146 108.749 108.800 -0.328 0.000 2.176 113 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 113 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 113 G C 0.362 175.131 174.900 -0.218 0.000 0.979 113 G CA 0.364 45.357 45.100 -0.178 0.000 0.641 113 G HN 0.846 nan 8.290 nan 0.000 0.530 114 S N -0.600 114.932 115.700 -0.281 0.000 2.565 114 S HA 0.679 5.149 4.470 -0.000 0.000 0.276 114 S C 0.072 174.438 174.600 -0.391 0.000 1.326 114 S CA -0.055 57.960 58.200 -0.309 0.000 1.045 114 S CB 2.425 65.466 63.200 -0.266 0.000 0.918 114 S HN 1.106 nan 8.310 nan 0.000 0.505 115 V N 4.384 123.941 119.914 -0.595 0.000 2.555 115 V HA 0.534 4.654 4.120 -0.000 0.000 0.302 115 V C -0.190 175.523 176.094 -0.635 0.000 1.038 115 V CA -0.696 61.163 62.300 -0.735 0.000 0.887 115 V CB 1.639 32.669 31.823 -1.321 0.000 0.991 115 V HN 1.027 nan 8.190 nan 0.000 0.434 116 M N 5.166 124.541 119.600 -0.374 0.000 2.321 116 M HA 0.657 5.137 4.480 -0.000 0.000 0.315 116 M C -2.170 174.112 176.300 -0.030 0.000 1.052 116 M CA -0.611 54.570 55.300 -0.198 0.000 0.936 116 M CB 1.872 34.393 32.600 -0.131 0.000 1.639 116 M HN 0.680 nan 8.290 nan 0.000 0.433 117 F N 6.648 126.523 119.950 -0.124 0.000 2.585 117 F HA 0.566 5.093 4.527 -0.000 0.000 0.319 117 F C -1.809 173.980 175.800 -0.017 0.000 1.165 117 F CA -0.981 57.001 58.000 -0.030 0.000 0.949 117 F CB 1.144 40.217 39.000 0.121 0.000 1.218 117 F HN 0.469 nan 8.300 nan 0.000 0.453 118 I N 8.504 128.832 120.570 -0.403 0.000 2.750 118 I HA 0.258 4.428 4.170 -0.000 0.000 0.279 118 I C -2.468 173.312 176.117 -0.560 0.000 1.206 118 I CA -1.621 59.412 61.300 -0.444 0.000 1.101 118 I CB 0.977 38.765 38.000 -0.354 0.000 1.431 118 I HN 0.303 nan 8.210 nan 0.000 0.551 119 P HA 0.257 nan 4.420 nan 0.000 0.280 119 P C -0.438 176.683 177.300 -0.298 0.000 1.244 119 P CA -0.135 62.655 63.100 -0.516 0.000 0.784 119 P CB 1.619 32.968 31.700 -0.585 0.000 0.913 120 A N 3.905 126.594 122.820 -0.218 0.000 2.301 120 A HA 0.536 4.856 4.320 -0.000 0.000 0.298 120 A C -0.198 177.263 177.584 -0.206 0.000 1.185 120 A CA -0.224 51.719 52.037 -0.156 0.000 0.830 120 A CB 0.285 19.242 19.000 -0.072 0.000 1.112 120 A HN 0.548 nan 8.150 nan 0.000 0.508 121 Q N 0.333 119.928 119.800 -0.342 0.000 2.456 121 Q HA 0.579 4.919 4.340 -0.000 0.000 0.283 121 Q C -0.582 175.315 176.000 -0.172 0.000 1.084 121 Q CA -0.594 55.052 55.803 -0.262 0.000 0.801 121 Q CB 2.248 30.819 28.738 -0.279 0.000 1.434 121 Q HN 0.738 nan 8.270 nan 0.000 0.419 122 R N 1.591 122.077 120.500 -0.024 0.000 2.265 122 R HA 0.582 4.922 4.340 -0.000 0.000 0.328 122 R C -1.590 174.796 176.300 0.143 0.000 0.969 122 R CA -0.693 55.452 56.100 0.073 0.000 0.832 122 R CB 0.572 30.901 30.300 0.047 0.000 1.139 122 R HN 0.643 nan 8.270 nan 0.000 0.457 123 L N 3.086 124.471 121.223 0.271 0.000 2.322 123 L HA 0.465 4.805 4.340 -0.000 0.000 0.281 123 L C -1.144 175.885 176.870 0.265 0.000 1.014 123 L CA 0.039 55.060 54.840 0.301 0.000 0.815 123 L CB 2.260 44.596 42.059 0.461 0.000 1.247 123 L HN 0.517 nan 8.230 nan 0.000 0.421 124 S N 5.528 121.335 115.700 0.179 0.000 2.442 124 S HA 0.748 5.218 4.470 -0.000 0.000 0.297 124 S C -0.717 173.981 174.600 0.164 0.000 1.131 124 S CA -0.362 57.898 58.200 0.100 0.000 1.092 124 S CB 0.477 63.694 63.200 0.028 0.000 0.998 124 S HN 0.532 nan 8.310 nan 0.000 0.478 125 F N -0.263 119.670 119.950 -0.029 0.000 2.650 125 F HA 0.708 5.235 4.527 -0.000 0.000 0.320 125 F C -0.803 174.975 175.800 -0.037 0.000 1.091 125 F CA -1.707 56.266 58.000 -0.045 0.000 0.962 125 F CB 0.918 39.866 39.000 -0.087 0.000 1.363 125 F HN 0.267 nan 8.300 nan 0.000 0.482 126 M N 2.742 122.410 119.600 0.114 0.000 2.217 126 M HA 0.395 4.875 4.480 -0.000 0.000 0.352 126 M C -0.737 175.559 176.300 -0.007 0.000 1.376 126 M CA 0.000 55.310 55.300 0.016 0.000 1.107 126 M CB 0.657 33.301 32.600 0.073 0.000 1.723 126 M HN 0.763 nan 8.290 nan 0.000 0.461 127 c N 3.699 122.232 118.600 -0.112 0.000 3.097 127 c HA 0.208 4.778 4.570 -0.000 0.000 0.422 127 c C -1.342 172.713 174.090 -0.058 0.000 0.999 127 c CA -1.067 55.211 56.329 -0.084 0.000 1.235 127 c CB 0.776 43.111 42.510 -0.292 0.000 1.615 127 c HN 0.922 nan 8.230 nan 0.000 0.553 128 D N 6.895 127.290 120.400 -0.008 0.000 2.352 128 D HA 0.378 5.018 4.640 -0.000 0.000 0.245 128 D C -1.395 174.896 176.300 -0.016 0.000 1.224 128 D CA -1.631 52.361 54.000 -0.014 0.000 0.879 128 D CB 1.416 42.210 40.800 -0.009 0.000 1.057 128 D HN 0.520 nan 8.370 nan 0.000 0.491 129 P HA 0.078 nan 4.420 nan 0.000 0.255 129 P C -0.237 177.013 177.300 -0.084 0.000 1.357 129 P CA -0.233 62.840 63.100 -0.046 0.000 0.839 129 P CB -0.131 31.578 31.700 0.014 0.000 1.356 130 T N 0.568 115.086 114.554 -0.061 0.000 2.934 130 T HA 0.310 4.660 4.350 -0.000 0.000 0.306 130 T C 1.536 176.182 174.700 -0.089 0.000 1.042 130 T CA 1.315 63.381 62.100 -0.056 0.000 1.145 130 T CB -0.083 68.762 68.868 -0.038 0.000 0.982 130 T HN 0.378 nan 8.240 nan 0.000 0.544 131 G N 1.760 110.514 108.800 -0.077 0.000 2.176 131 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.253 131 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.253 131 G C 1.055 175.878 174.900 -0.129 0.000 0.979 131 G CA 0.242 45.287 45.100 -0.091 0.000 0.641 131 G HN 0.705 nan 8.290 nan 0.000 0.530 132 V N 1.890 121.714 119.914 -0.151 0.000 2.490 132 V HA -0.031 4.089 4.120 -0.000 0.000 0.250 132 V C 2.172 178.250 176.094 -0.028 0.000 1.061 132 V CA 2.813 65.016 62.300 -0.162 0.000 1.064 132 V CB -0.154 31.608 31.823 -0.101 0.000 0.670 132 V HN 0.666 nan 8.190 nan 0.000 0.461 133 D N -0.115 120.280 120.400 -0.009 0.000 2.352 133 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 133 D C 0.729 177.021 176.300 -0.013 0.000 1.148 133 D CA 0.690 54.693 54.000 0.004 0.000 0.844 133 D CB -0.076 40.730 40.800 0.011 0.000 0.933 133 D HN 0.586 nan 8.370 nan 0.000 0.507 134 S N -1.484 114.198 115.700 -0.030 0.000 2.759 134 S HA 0.319 4.789 4.470 -0.000 0.000 0.310 134 S C 0.908 175.491 174.600 -0.030 0.000 1.123 134 S CA -0.751 57.432 58.200 -0.029 0.000 0.959 134 S CB 2.550 65.728 63.200 -0.037 0.000 1.172 134 S HN -0.035 nan 8.310 nan 0.000 0.539 135 E N 0.240 120.425 120.200 -0.025 0.000 2.072 135 E HA -0.098 4.252 4.350 -0.000 0.000 0.190 135 E C 1.624 178.208 176.600 -0.027 0.000 0.982 135 E CA 0.959 57.346 56.400 -0.021 0.000 0.803 135 E CB -0.147 29.544 29.700 -0.016 0.000 0.755 135 E HN 0.790 nan 8.360 nan 0.000 0.453 136 E N -0.224 119.955 120.200 -0.034 0.000 2.150 136 E HA 0.009 4.359 4.350 -0.000 0.000 0.193 136 E C 0.871 177.434 176.600 -0.061 0.000 0.985 136 E CA 0.442 56.818 56.400 -0.039 0.000 0.814 136 E CB 0.080 29.758 29.700 -0.038 0.000 0.752 136 E HN 0.338 nan 8.360 nan 0.000 0.466 137 G N 0.567 109.315 108.800 -0.086 0.000 2.757 137 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.638 137 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.638 137 G C -0.584 174.179 174.900 -0.228 0.000 1.344 137 G CA -0.609 44.398 45.100 -0.154 0.000 0.855 137 G HN 0.419 nan 8.290 nan 0.000 0.537 138 A N -0.529 122.023 122.820 -0.447 0.000 2.304 138 A HA 0.870 5.190 4.320 -0.000 0.000 0.301 138 A C 0.447 177.807 177.584 -0.375 0.000 1.132 138 A CA 0.663 52.405 52.037 -0.491 0.000 0.819 138 A CB 1.113 19.643 19.000 -0.783 0.000 1.094 138 A HN 1.569 nan 8.150 nan 0.000 0.492 139 T N 1.316 115.786 114.554 -0.139 0.000 2.786 139 T HA 0.507 4.857 4.350 -0.000 0.000 0.283 139 T C -0.870 173.894 174.700 0.107 0.000 0.992 139 T CA -0.146 61.960 62.100 0.011 0.000 0.954 139 T CB 0.504 69.373 68.868 0.001 0.000 0.934 139 T HN 0.671 nan 8.240 nan 0.000 0.440 140 c N 2.943 121.679 118.600 0.226 0.000 2.547 140 c HA 0.910 5.480 4.570 -0.000 0.000 0.313 140 c C 0.063 174.257 174.090 0.173 0.000 1.191 140 c CA -0.737 55.748 56.329 0.259 0.000 1.474 140 c CB 0.794 43.561 42.510 0.427 0.000 2.081 140 c HN 1.032 nan 8.230 nan 0.000 0.476 141 A N 2.267 125.161 122.820 0.123 0.000 2.356 141 A HA 0.828 5.148 4.320 -0.000 0.000 0.310 141 A C -1.124 176.411 177.584 -0.082 0.000 1.075 141 A CA -0.445 51.593 52.037 0.001 0.000 0.746 141 A CB 1.363 20.369 19.000 0.010 0.000 1.221 141 A HN 1.136 nan 8.150 nan 0.000 0.443 142 V N 3.183 122.923 119.914 -0.291 0.000 2.638 142 V HA 0.543 4.663 4.120 -0.000 0.000 0.306 142 V C -0.739 175.092 176.094 -0.437 0.000 1.052 142 V CA -0.703 61.306 62.300 -0.484 0.000 0.885 142 V CB 1.777 32.957 31.823 -1.072 0.000 0.999 142 V HN 0.906 nan 8.190 nan 0.000 0.424 143 K N 5.743 125.931 120.400 -0.355 0.000 2.130 143 K HA 0.619 4.939 4.320 -0.000 0.000 0.268 143 K C -1.480 174.774 176.600 -0.577 0.000 0.983 143 K CA -0.172 55.992 56.287 -0.203 0.000 0.893 143 K CB 1.663 34.224 32.500 0.101 0.000 1.066 143 K HN 0.564 nan 8.250 nan 0.000 0.450 144 F N 0.008 119.816 119.950 -0.236 0.000 2.546 144 F HA 0.655 5.182 4.527 0.000 0.000 0.320 144 F C 0.662 176.239 175.800 -0.372 0.000 1.076 144 F CA -0.328 57.468 58.000 -0.339 0.000 0.928 144 F CB 2.618 41.629 39.000 0.017 0.000 1.189 144 F HN 0.680 nan 8.300 nan 0.000 0.465 145 G N 0.177 108.786 108.800 -0.319 0.000 2.349 145 G HA2 0.346 4.306 3.960 -0.000 0.000 0.294 145 G HA3 0.346 4.306 3.960 -0.000 0.000 0.294 145 G C -1.687 173.337 174.900 0.206 0.000 1.380 145 G CA -0.918 44.199 45.100 0.028 0.000 0.811 145 G HN 0.613 nan 8.290 nan 0.000 0.519 146 S N -0.442 115.469 115.700 0.352 0.000 2.549 146 S HA 0.167 4.637 4.470 -0.000 0.000 0.283 146 S C 1.061 175.968 174.600 0.512 0.000 1.320 146 S CA 0.067 58.510 58.200 0.405 0.000 1.058 146 S CB 0.256 63.701 63.200 0.408 0.000 0.882 146 S HN 0.583 nan 8.310 nan 0.000 0.498 147 W N 4.491 125.951 121.300 0.266 0.000 2.409 147 W HA -0.051 4.608 4.660 -0.000 0.000 0.299 147 W C 1.353 177.932 176.519 0.100 0.000 1.203 147 W CA 1.693 59.160 57.345 0.203 0.000 1.298 147 W CB -0.034 29.501 29.460 0.124 0.000 1.127 147 W HN 0.719 nan 8.180 nan 0.000 0.528 148 V N -3.419 116.559 119.914 0.106 0.000 3.612 148 V HA 0.234 4.354 4.120 -0.000 0.000 0.268 148 V C -0.256 175.787 176.094 -0.086 0.000 1.365 148 V CA -0.122 62.114 62.300 -0.107 0.000 1.044 148 V CB -0.896 30.828 31.823 -0.165 0.000 0.820 148 V HN -0.056 nan 8.190 nan 0.000 0.444 149 Y N 2.699 123.100 120.300 0.168 0.000 2.323 149 Y HA 0.685 5.235 4.550 0.000 0.000 0.331 149 Y C 1.156 177.146 175.900 0.150 0.000 1.092 149 Y CA -0.072 58.120 58.100 0.153 0.000 1.150 149 Y CB 1.579 40.133 38.460 0.158 0.000 1.200 149 Y HN 0.313 nan 8.280 nan 0.000 0.472 150 S N 0.548 116.374 115.700 0.211 0.000 2.661 150 S HA 0.324 4.794 4.470 -0.000 0.000 0.265 150 S C 1.505 176.022 174.600 -0.138 0.000 1.225 150 S CA -0.262 57.809 58.200 -0.215 0.000 0.986 150 S CB 0.927 63.785 63.200 -0.569 0.000 1.008 150 S HN 0.908 nan 8.310 nan 0.000 0.565 151 G N -0.213 108.374 108.800 -0.354 0.000 2.448 151 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.219 151 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.219 151 G C 0.805 175.632 174.900 -0.121 0.000 1.127 151 G CA 0.366 45.328 45.100 -0.230 0.000 0.766 151 G HN 0.601 nan 8.290 nan 0.000 0.552 152 F N 0.773 120.660 119.950 -0.106 0.000 2.451 152 F HA 0.151 4.678 4.527 -0.000 0.000 0.299 152 F C 2.431 178.211 175.800 -0.033 0.000 1.101 152 F CA 0.848 58.814 58.000 -0.056 0.000 1.436 152 F CB 0.086 39.056 39.000 -0.050 0.000 1.074 152 F HN 0.212 nan 8.300 nan 0.000 0.553 153 E N -0.762 119.527 120.200 0.149 0.000 2.228 153 E HA 0.263 4.613 4.350 -0.000 0.000 0.197 153 E C 0.231 176.800 176.600 -0.052 0.000 0.909 153 E CA 0.418 56.844 56.400 0.044 0.000 0.911 153 E CB 0.629 30.391 29.700 0.104 0.000 0.887 153 E HN 0.073 nan 8.360 nan 0.000 0.481 154 I N 1.880 122.447 120.570 -0.006 0.000 2.411 154 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 154 I C -1.037 175.107 176.117 0.045 0.000 1.012 154 I CA -0.752 60.553 61.300 0.008 0.000 1.119 154 I CB 1.480 39.509 38.000 0.049 0.000 1.261 154 I HN -0.051 nan 8.210 nan 0.000 0.448 155 D N 8.034 128.461 120.400 0.044 0.000 2.380 155 D HA 0.286 4.926 4.640 -0.000 0.000 0.230 155 D C -0.608 175.728 176.300 0.060 0.000 1.154 155 D CA -0.088 53.938 54.000 0.043 0.000 0.859 155 D CB 0.891 41.716 40.800 0.042 0.000 1.045 155 D HN 0.345 nan 8.370 nan 0.000 0.495 156 L N 4.190 125.452 121.223 0.066 0.000 2.326 156 L HA 0.365 4.705 4.340 -0.000 0.000 0.278 156 L C 0.500 177.406 176.870 0.061 0.000 1.092 156 L CA -0.269 54.616 54.840 0.076 0.000 0.810 156 L CB 0.687 42.804 42.059 0.097 0.000 1.153 156 L HN 0.467 nan 8.230 nan 0.000 0.439 157 K N 1.200 121.634 120.400 0.055 0.000 2.499 157 K HA 0.708 5.028 4.320 -0.000 0.000 0.277 157 K C -1.097 175.522 176.600 0.032 0.000 1.025 157 K CA -0.878 55.435 56.287 0.044 0.000 0.900 157 K CB 1.926 34.449 32.500 0.038 0.000 1.494 157 K HN 0.459 nan 8.250 nan 0.000 0.442 158 T N -2.620 111.950 114.554 0.027 0.000 2.924 158 T HA 0.308 4.658 4.350 -0.000 0.000 0.291 158 T C -0.113 174.594 174.700 0.013 0.000 1.045 158 T CA -0.732 61.377 62.100 0.014 0.000 1.015 158 T CB 1.640 70.524 68.868 0.027 0.000 1.103 158 T HN 0.516 nan 8.240 nan 0.000 0.496 159 D N 0.521 120.924 120.400 0.005 0.000 2.162 159 D HA 0.061 4.701 4.640 -0.000 0.000 0.205 159 D C 0.847 177.153 176.300 0.009 0.000 0.964 159 D CA 1.200 55.203 54.000 0.006 0.000 0.847 159 D CB 0.408 41.208 40.800 -0.000 0.000 0.988 159 D HN 0.657 nan 8.370 nan 0.000 0.480 160 T N -0.139 114.422 114.554 0.011 0.000 2.907 160 T HA 0.235 4.585 4.350 -0.000 0.000 0.292 160 T C -0.676 174.038 174.700 0.024 0.000 1.043 160 T CA -0.757 61.352 62.100 0.016 0.000 1.003 160 T CB 2.020 70.897 68.868 0.014 0.000 1.084 160 T HN -0.072 nan 8.240 nan 0.000 0.483 161 D N 1.677 122.091 120.400 0.024 0.000 2.342 161 D HA 0.136 4.776 4.640 -0.000 0.000 0.221 161 D C 0.078 176.395 176.300 0.028 0.000 1.101 161 D CA -0.121 53.897 54.000 0.031 0.000 0.837 161 D CB 0.262 41.078 40.800 0.027 0.000 0.938 161 D HN 0.164 nan 8.370 nan 0.000 0.508 162 Q N 0.949 120.764 119.800 0.024 0.000 2.290 162 Q HA 0.325 4.665 4.340 -0.000 0.000 0.259 162 Q C -0.417 175.598 176.000 0.026 0.000 0.941 162 Q CA -0.806 55.009 55.803 0.019 0.000 0.912 162 Q CB 2.365 31.111 28.738 0.013 0.000 1.244 162 Q HN 0.087 nan 8.270 nan 0.000 0.441 163 V N 2.212 122.140 119.914 0.023 0.000 2.686 163 V HA -0.003 4.117 4.120 -0.000 0.000 0.295 163 V C 0.406 176.509 176.094 0.015 0.000 1.055 163 V CA -0.329 61.990 62.300 0.032 0.000 1.050 163 V CB 1.122 32.951 31.823 0.011 0.000 0.984 163 V HN 0.623 nan 8.190 nan 0.000 0.482 164 D N 3.753 124.163 120.400 0.017 0.000 2.344 164 D HA 0.180 4.820 4.640 -0.000 0.000 0.253 164 D C 0.524 176.828 176.300 0.007 0.000 1.255 164 D CA 0.225 54.230 54.000 0.008 0.000 0.894 164 D CB 0.782 41.582 40.800 0.000 0.000 1.067 164 D HN 0.448 nan 8.370 nan 0.000 0.492 165 L N 2.643 123.876 121.223 0.017 0.000 2.640 165 L HA 0.022 4.362 4.340 -0.000 0.000 0.230 165 L C 2.204 179.127 176.870 0.089 0.000 1.123 165 L CA -0.038 54.825 54.840 0.039 0.000 0.900 165 L CB 0.004 42.049 42.059 -0.023 0.000 1.146 165 L HN 0.316 nan 8.230 nan 0.000 0.484 166 S N -1.751 113.989 115.700 0.067 0.000 2.442 166 S HA -0.135 4.335 4.470 -0.000 0.000 0.236 166 S C 1.755 176.413 174.600 0.097 0.000 1.007 166 S CA 1.293 59.537 58.200 0.074 0.000 0.965 166 S CB -0.076 63.159 63.200 0.057 0.000 0.773 166 S HN 0.266 nan 8.310 nan 0.000 0.504 167 S N -0.308 115.458 115.700 0.110 0.000 2.568 167 S HA 0.336 4.806 4.470 -0.000 0.000 0.232 167 S C -0.252 174.436 174.600 0.146 0.000 0.975 167 S CA -0.852 57.416 58.200 0.115 0.000 0.949 167 S CB -0.329 62.933 63.200 0.103 0.000 0.829 167 S HN 0.638 nan 8.310 nan 0.000 0.479 168 Y N 2.305 122.640 120.300 0.059 0.000 2.425 168 Y HA 0.246 4.796 4.550 -0.000 0.000 0.331 168 Y C -0.180 175.803 175.900 0.137 0.000 1.157 168 Y CA -0.651 57.499 58.100 0.084 0.000 1.372 168 Y CB 0.224 38.717 38.460 0.056 0.000 1.253 168 Y HN 0.284 nan 8.280 nan 0.000 0.536 169 Y N 6.405 126.367 120.300 -0.563 0.000 2.650 169 Y HA 0.241 4.791 4.550 -0.000 0.000 0.342 169 Y C 0.927 176.732 175.900 -0.159 0.000 1.110 169 Y CA -0.510 57.401 58.100 -0.316 0.000 1.438 169 Y CB 0.380 38.636 38.460 -0.340 0.000 1.181 169 Y HN 0.785 nan 8.280 nan 0.000 0.526 170 A N 3.553 126.211 122.820 -0.270 0.000 2.172 170 A HA -0.081 4.239 4.320 -0.000 0.000 0.216 170 A C 1.833 179.158 177.584 -0.431 0.000 1.154 170 A CA 1.601 53.508 52.037 -0.216 0.000 0.701 170 A CB -0.264 18.679 19.000 -0.096 0.000 0.789 170 A HN 0.639 nan 8.150 nan 0.000 0.465 171 S N -0.525 114.535 115.700 -1.067 0.000 2.568 171 S HA 0.197 4.667 4.470 -0.000 0.000 0.232 171 S C 0.707 174.927 174.600 -0.634 0.000 0.975 171 S CA 0.040 57.736 58.200 -0.839 0.000 0.949 171 S CB -0.137 62.659 63.200 -0.672 0.000 0.829 171 S HN 0.542 nan 8.310 nan 0.000 0.479 172 S N 1.739 117.133 115.700 -0.509 0.000 2.559 172 S HA 0.048 4.518 4.470 -0.000 0.000 0.282 172 S C 1.364 175.963 174.600 -0.002 0.000 1.336 172 S CA -0.097 58.102 58.200 -0.000 0.000 1.037 172 S CB 0.398 63.658 63.200 0.099 0.000 0.853 172 S HN 0.173 nan 8.310 nan 0.000 0.523 173 K N 1.925 122.323 120.400 -0.002 0.000 2.362 173 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 173 K C -0.360 175.933 176.600 -0.512 0.000 1.046 173 K CA 1.104 57.217 56.287 -0.291 0.000 0.952 173 K CB -0.286 31.952 32.500 -0.437 0.000 0.753 173 K HN 0.646 nan 8.250 nan 0.000 0.466 174 Y N 0.884 121.289 120.300 0.176 0.000 2.462 174 Y HA 0.201 4.751 4.550 0.000 0.000 0.346 174 Y C 0.355 176.406 175.900 0.252 0.000 0.976 174 Y CA -1.448 56.790 58.100 0.229 0.000 1.044 174 Y CB 1.454 40.101 38.460 0.312 0.000 1.230 174 Y HN -0.033 nan 8.280 nan 0.000 0.455 175 E N 2.409 122.788 120.200 0.298 0.000 2.250 175 E HA 0.517 4.867 4.350 -0.000 0.000 0.269 175 E C -1.079 175.569 176.600 0.080 0.000 1.018 175 E CA -0.814 55.684 56.400 0.165 0.000 0.873 175 E CB 1.568 31.322 29.700 0.091 0.000 1.134 175 E HN 0.383 nan 8.360 nan 0.000 0.403 176 I N 3.456 123.944 120.570 -0.136 0.000 2.297 176 I HA 0.059 4.229 4.170 -0.000 0.000 0.291 176 I C 1.120 177.203 176.117 -0.056 0.000 1.033 176 I CA -0.350 60.864 61.300 -0.143 0.000 1.253 176 I CB 0.568 38.346 38.000 -0.371 0.000 1.396 176 I HN 0.750 nan 8.210 nan 0.000 0.476 177 L N 4.307 125.534 121.223 0.007 0.000 2.109 177 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 177 L C 0.812 177.676 176.870 -0.010 0.000 1.086 177 L CA 0.874 55.715 54.840 0.001 0.000 0.760 177 L CB -0.202 41.862 42.059 0.009 0.000 0.910 177 L HN 0.809 nan 8.230 nan 0.000 0.437 178 S N -1.742 113.954 115.700 -0.008 0.000 2.567 178 S HA 0.762 5.232 4.470 -0.000 0.000 0.270 178 S C -1.070 173.518 174.600 -0.021 0.000 1.152 178 S CA -0.457 57.733 58.200 -0.017 0.000 0.835 178 S CB 2.311 65.507 63.200 -0.006 0.000 1.115 178 S HN 0.075 nan 8.310 nan 0.000 0.459 179 A N 1.456 124.257 122.820 -0.032 0.000 2.442 179 A HA 0.824 5.144 4.320 -0.000 0.000 0.284 179 A C -0.230 177.338 177.584 -0.026 0.000 1.058 179 A CA -0.313 51.699 52.037 -0.042 0.000 0.738 179 A CB 0.995 19.952 19.000 -0.072 0.000 1.242 179 A HN 1.683 nan 8.150 nan 0.000 0.421 180 T N -0.142 114.399 114.554 -0.021 0.000 2.930 180 T HA 0.782 5.132 4.350 -0.000 0.000 0.290 180 T C -0.678 174.023 174.700 0.003 0.000 1.052 180 T CA -0.699 61.399 62.100 -0.002 0.000 1.017 180 T CB 1.655 70.526 68.868 0.004 0.000 1.137 180 T HN 0.950 nan 8.240 nan 0.000 0.511 181 Q N 0.397 120.220 119.800 0.038 0.000 2.294 181 Q HA 0.592 4.932 4.340 -0.000 0.000 0.264 181 Q C -1.607 174.438 176.000 0.075 0.000 0.992 181 Q CA -0.878 54.973 55.803 0.081 0.000 0.747 181 Q CB 1.699 30.545 28.738 0.179 0.000 1.262 181 Q HN 0.633 nan 8.270 nan 0.000 0.452 182 T N 1.891 116.488 114.554 0.072 0.000 2.881 182 T HA 0.415 4.765 4.350 -0.000 0.000 0.290 182 T C -0.654 174.088 174.700 0.070 0.000 1.000 182 T CA -0.766 61.369 62.100 0.058 0.000 0.978 182 T CB 1.687 70.579 68.868 0.039 0.000 0.997 182 T HN 0.628 nan 8.240 nan 0.000 0.443 183 R N 2.433 122.971 120.500 0.063 0.000 2.491 183 R HA 0.307 4.647 4.340 -0.000 0.000 0.283 183 R C -0.567 175.763 176.300 0.050 0.000 1.072 183 R CA 0.074 56.212 56.100 0.063 0.000 1.048 183 R CB 0.461 30.792 30.300 0.052 0.000 0.983 183 R HN 0.630 nan 8.270 nan 0.000 0.450 184 Q N 2.460 122.292 119.800 0.054 0.000 2.372 184 Q HA 0.405 4.745 4.340 -0.000 0.000 0.273 184 Q C -1.467 174.545 176.000 0.020 0.000 1.078 184 Q CA -1.111 54.712 55.803 0.034 0.000 0.806 184 Q CB 3.075 31.834 28.738 0.036 0.000 1.332 184 Q HN 0.361 nan 8.270 nan 0.000 0.435 185 V N 2.320 122.230 119.914 -0.008 0.000 2.357 185 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 185 V C -0.360 175.682 176.094 -0.086 0.000 1.018 185 V CA -0.578 61.690 62.300 -0.053 0.000 0.841 185 V CB 1.411 33.199 31.823 -0.058 0.000 0.991 185 V HN 0.695 nan 8.190 nan 0.000 0.437 186 Q N 2.867 122.580 119.800 -0.145 0.000 2.248 186 Q HA 0.545 4.885 4.340 -0.000 0.000 0.263 186 Q C -1.132 174.663 176.000 -0.340 0.000 1.007 186 Q CA -0.793 54.872 55.803 -0.230 0.000 0.877 186 Q CB 2.093 30.616 28.738 -0.359 0.000 1.315 186 Q HN 0.673 nan 8.270 nan 0.000 0.454 187 H N 1.247 120.195 119.070 -0.203 0.000 2.658 187 H HA 0.239 4.795 4.556 -0.000 0.000 0.337 187 H C -1.205 174.000 175.328 -0.205 0.000 1.009 187 H CA -0.333 55.653 56.048 -0.103 0.000 1.231 187 H CB 0.764 30.504 29.762 -0.038 0.000 1.508 187 H HN 0.554 nan 8.280 nan 0.000 0.517 188 Y N 0.757 121.124 120.300 0.111 0.000 2.301 188 Y HA -0.007 4.543 4.550 0.000 0.000 0.325 188 Y C 1.827 177.755 175.900 0.048 0.000 1.203 188 Y CA -0.125 57.983 58.100 0.012 0.000 1.255 188 Y CB 1.052 39.446 38.460 -0.110 0.000 1.232 188 Y HN 0.552 nan 8.280 nan 0.000 0.501 189 S N 0.249 116.048 115.700 0.164 0.000 2.474 189 S HA -0.178 4.292 4.470 -0.000 0.000 0.235 189 S C 1.869 176.521 174.600 0.086 0.000 0.997 189 S CA 1.157 59.414 58.200 0.095 0.000 0.949 189 S CB -0.563 62.673 63.200 0.059 0.000 0.766 189 S HN 0.940 nan 8.310 nan 0.000 0.517 190 C N -0.055 119.302 119.300 0.095 0.000 2.457 190 C HA 0.253 4.713 4.460 -0.000 0.000 0.278 190 C C 1.119 176.163 174.990 0.090 0.000 1.309 190 C CA -1.231 57.825 59.018 0.064 0.000 1.735 190 C CB -1.456 26.300 27.740 0.026 0.000 1.992 190 C HN 0.472 nan 8.230 nan 0.000 0.493 191 C N 1.466 120.854 119.300 0.146 0.000 2.547 191 C HA 0.519 4.979 4.460 -0.000 0.000 0.313 191 C C -0.950 174.181 174.990 0.234 0.000 1.191 191 C CA -0.660 58.468 59.018 0.184 0.000 1.474 191 C CB 1.594 29.467 27.740 0.222 0.000 2.081 191 C HN 0.383 nan 8.230 nan 0.000 0.476 192 P HA -0.029 nan 4.420 nan 0.000 0.222 192 P C 0.028 177.481 177.300 0.256 0.000 1.153 192 P CA 1.056 64.279 63.100 0.205 0.000 0.798 192 P CB 0.341 32.146 31.700 0.175 0.000 0.796 193 E N 2.414 122.736 120.200 0.205 0.000 2.390 193 E HA 0.205 4.555 4.350 -0.000 0.000 0.261 193 E C -2.133 174.288 176.600 -0.299 0.000 1.076 193 E CA -2.000 54.327 56.400 -0.120 0.000 0.905 193 E CB -0.750 28.835 29.700 -0.192 0.000 0.984 193 E HN 0.299 nan 8.360 nan 0.000 0.427 194 P HA 0.190 nan 4.420 nan 0.000 0.286 194 P C -1.348 175.508 177.300 -0.739 0.000 1.261 194 P CA -0.418 62.219 63.100 -0.772 0.000 0.821 194 P CB 0.515 31.841 31.700 -0.624 0.000 1.013 195 Y N 0.846 120.967 120.300 -0.299 0.000 2.425 195 Y HA 0.518 5.068 4.550 0.000 0.000 0.344 195 Y C 0.391 176.250 175.900 -0.068 0.000 0.969 195 Y CA -0.705 57.339 58.100 -0.094 0.000 1.052 195 Y CB 1.982 40.477 38.460 0.058 0.000 1.215 195 Y HN 0.128 nan 8.280 nan 0.000 0.451 196 I N 4.315 124.972 120.570 0.146 0.000 2.433 196 I HA 0.399 4.569 4.170 -0.000 0.000 0.292 196 I C -1.022 175.217 176.117 0.203 0.000 1.001 196 I CA -0.712 60.656 61.300 0.114 0.000 1.119 196 I CB 1.783 39.821 38.000 0.063 0.000 1.289 196 I HN 0.618 nan 8.210 nan 0.000 0.438 197 D N 5.204 125.715 120.400 0.185 0.000 2.523 197 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 197 D C -1.303 175.097 176.300 0.166 0.000 1.094 197 D CA -0.530 53.606 54.000 0.226 0.000 0.942 197 D CB 2.877 43.868 40.800 0.318 0.000 1.447 197 D HN 0.164 nan 8.370 nan 0.000 0.479 198 V N 1.383 121.411 119.914 0.189 0.000 2.357 198 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 198 V C 0.133 176.347 176.094 0.200 0.000 1.018 198 V CA -0.873 61.544 62.300 0.195 0.000 0.841 198 V CB 1.045 33.013 31.823 0.242 0.000 0.991 198 V HN 0.601 nan 8.190 nan 0.000 0.437 199 N N 4.437 123.209 118.700 0.121 0.000 2.420 199 N HA 0.289 5.029 4.740 -0.000 0.000 0.249 199 N C -0.864 174.658 175.510 0.020 0.000 1.033 199 N CA -0.701 52.385 53.050 0.060 0.000 0.944 199 N CB 1.098 39.608 38.487 0.038 0.000 1.113 199 N HN 0.522 nan 8.380 nan 0.000 0.502 200 L N 5.804 126.995 121.223 -0.054 0.000 2.261 200 L HA 0.312 4.652 4.340 -0.000 0.000 0.289 200 L C -1.023 175.756 176.870 -0.152 0.000 1.059 200 L CA -0.328 54.401 54.840 -0.184 0.000 0.816 200 L CB 0.952 42.729 42.059 -0.470 0.000 1.191 200 L HN 0.207 nan 8.230 nan 0.000 0.431 201 V N 6.326 126.189 119.914 -0.084 0.000 2.347 201 V HA 0.452 4.572 4.120 -0.000 0.000 0.280 201 V C -0.255 175.825 176.094 -0.023 0.000 1.021 201 V CA -0.584 61.694 62.300 -0.036 0.000 0.847 201 V CB 1.603 33.423 31.823 -0.006 0.000 0.990 201 V HN 0.480 nan 8.190 nan 0.000 0.444 202 V N 5.867 125.794 119.914 0.023 0.000 2.444 202 V HA 0.440 4.560 4.120 -0.000 0.000 0.294 202 V C -0.061 176.162 176.094 0.215 0.000 1.022 202 V CA -0.937 61.404 62.300 0.068 0.000 0.850 202 V CB 1.835 33.665 31.823 0.011 0.000 0.992 202 V HN 0.790 nan 8.190 nan 0.000 0.426 203 K N 5.770 126.267 120.400 0.162 0.000 2.213 203 K HA 0.735 5.055 4.320 -0.000 0.000 0.270 203 K C -0.961 175.768 176.600 0.215 0.000 1.002 203 K CA -0.267 56.106 56.287 0.143 0.000 0.868 203 K CB 1.531 34.054 32.500 0.039 0.000 1.093 203 K HN 0.647 nan 8.250 nan 0.000 0.454 204 F N 0.061 120.004 119.950 -0.012 0.000 2.662 204 F HA 0.655 5.182 4.527 -0.000 0.000 0.312 204 F C -1.110 174.727 175.800 0.062 0.000 1.113 204 F CA -1.330 56.677 58.000 0.013 0.000 0.951 204 F CB 1.441 40.443 39.000 0.002 0.000 1.344 204 F HN 0.469 nan 8.300 nan 0.000 0.462 205 R N 0.176 120.790 120.500 0.189 0.000 2.734 205 R HA 0.456 4.796 4.340 -0.000 0.000 0.271 205 R C -1.785 174.689 176.300 0.290 0.000 1.021 205 R CA -1.059 55.118 56.100 0.129 0.000 0.893 205 R CB 1.687 32.000 30.300 0.022 0.000 1.244 205 R HN 0.766 nan 8.270 nan 0.000 0.464 206 E N 2.025 122.344 120.200 0.200 0.000 2.417 206 E HA 0.045 4.394 4.350 -0.000 0.000 0.261 206 E C -0.349 176.248 176.600 -0.005 0.000 1.000 206 E CA 0.102 56.509 56.400 0.012 0.000 0.919 206 E CB 0.703 30.384 29.700 -0.033 0.000 0.955 206 E HN 0.195 nan 8.360 nan 0.000 0.455 207 R N 2.826 123.299 120.500 -0.044 0.000 2.582 207 R HA 0.307 4.647 4.340 -0.000 0.000 0.271 207 R C 0.361 176.641 176.300 -0.034 0.000 1.078 207 R CA -0.386 55.704 56.100 -0.017 0.000 1.127 207 R CB 0.644 30.936 30.300 -0.013 0.000 1.038 207 R HN 0.364 nan 8.270 nan 0.000 0.500 208 R N 0.000 120.488 120.500 -0.020 0.000 2.786 208 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 208 R CA 0.000 56.087 56.100 -0.021 0.000 0.921 208 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 208 R HN 0.000 nan 8.270 nan 0.000 0.535