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_B 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 LVVKFRERRA 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 0.000 176.848 176.870 -0.037 0.000 1.165 0 L CA 0.000 54.781 54.840 -0.099 0.000 0.813 0 L CB 0.000 42.011 42.059 -0.079 0.000 0.961 1 H N 1.025 120.092 119.070 -0.004 0.000 2.677 1 H HA -0.124 4.430 4.556 -0.003 0.000 0.321 1 H C 1.431 176.754 175.328 -0.007 0.000 1.171 1 H CA 0.766 56.809 56.048 -0.008 0.000 1.139 1 H CB -1.304 28.451 29.762 -0.011 0.000 1.515 1 H HN 0.563 nan 8.280 nan 0.000 0.423 2 S N -1.268 114.461 115.700 0.048 0.000 2.493 2 S HA -0.216 4.252 4.470 -0.003 0.000 0.243 2 S C 1.859 176.485 174.600 0.044 0.000 0.991 2 S CA 1.340 59.564 58.200 0.040 0.000 0.957 2 S CB 0.156 63.369 63.200 0.022 0.000 0.756 2 S HN 0.642 nan 8.310 nan 0.000 0.521 3 Q N 1.407 121.255 119.800 0.080 0.000 1.993 3 Q HA -0.086 4.252 4.340 -0.003 0.000 0.202 3 Q C 2.449 178.476 176.000 0.045 0.000 0.984 3 Q CA 1.637 57.492 55.803 0.087 0.000 0.837 3 Q CB -0.577 28.287 28.738 0.209 0.000 0.902 3 Q HN 0.735 nan 8.270 nan 0.000 0.423 4 A N 0.920 123.782 122.820 0.070 0.000 1.933 4 A HA -0.211 4.108 4.320 -0.003 0.000 0.218 4 A C 1.771 179.353 177.584 -0.003 0.000 1.175 4 A CA 1.569 53.609 52.037 0.005 0.000 0.628 4 A CB -0.623 18.377 19.000 0.000 0.000 0.814 4 A HN 0.434 nan 8.150 nan 0.000 0.444 5 N N -0.258 118.454 118.700 0.021 0.000 2.084 5 N HA -0.142 4.596 4.740 -0.003 0.000 0.190 5 N C 1.673 177.163 175.510 -0.034 0.000 1.030 5 N CA 1.588 54.659 53.050 0.034 0.000 0.849 5 N CB -0.441 38.081 38.487 0.059 0.000 1.012 5 N HN 0.418 nan 8.380 nan 0.000 0.423 6 L N 1.368 122.540 121.223 -0.085 0.000 2.046 6 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 6 L C 2.252 178.953 176.870 -0.282 0.000 1.077 6 L CA 1.373 56.084 54.840 -0.214 0.000 0.747 6 L CB -0.609 41.361 42.059 -0.147 0.000 0.896 6 L HN 0.088 nan 8.230 nan 0.000 0.432 7 M N -1.030 118.469 119.600 -0.168 0.000 2.108 7 M HA -0.230 4.248 4.480 -0.003 0.000 0.261 7 M C 2.449 178.645 176.300 -0.173 0.000 1.066 7 M CA 1.961 57.166 55.300 -0.158 0.000 1.107 7 M CB -0.380 32.166 32.600 -0.090 0.000 1.356 7 M HN 0.216 nan 8.290 nan 0.000 0.406 8 R N 0.510 120.938 120.500 -0.120 0.000 2.081 8 R HA -0.181 4.157 4.340 -0.003 0.000 0.235 8 R C 2.110 178.319 176.300 -0.151 0.000 1.131 8 R CA 1.354 57.411 56.100 -0.071 0.000 0.960 8 R CB -0.362 29.954 30.300 0.027 0.000 0.856 8 R HN 0.278 nan 8.270 nan 0.000 0.436 9 L N 1.476 122.500 121.223 -0.333 0.000 2.046 9 L HA -0.160 4.178 4.340 -0.003 0.000 0.208 9 L C 1.716 178.094 176.870 -0.821 0.000 1.077 9 L CA 1.908 56.257 54.840 -0.820 0.000 0.747 9 L CB -0.321 41.018 42.059 -1.200 0.000 0.896 9 L HN 0.089 nan 8.230 nan 0.000 0.432 10 K N -0.878 119.053 120.400 -0.781 0.000 2.057 10 K HA -0.090 4.228 4.320 -0.003 0.000 0.206 10 K C 2.055 178.340 176.600 -0.525 0.000 1.050 10 K CA 1.514 57.290 56.287 -0.851 0.000 0.935 10 K CB -0.280 31.875 32.500 -0.574 0.000 0.715 10 K HN 0.331 nan 8.250 nan 0.000 0.439 11 S N 1.655 117.193 115.700 -0.271 0.000 2.359 11 S HA -0.175 4.293 4.470 -0.003 0.000 0.224 11 S C 1.471 175.996 174.600 -0.124 0.000 1.035 11 S CA 1.753 59.882 58.200 -0.118 0.000 1.018 11 S CB -0.378 62.779 63.200 -0.073 0.000 0.876 11 S HN 0.268 nan 8.310 nan 0.000 0.448 12 D N 1.254 121.551 120.400 -0.172 0.000 2.144 12 D HA -0.021 4.618 4.640 -0.003 0.000 0.199 12 D C 1.828 178.043 176.300 -0.142 0.000 0.984 12 D CA 0.792 54.727 54.000 -0.107 0.000 0.834 12 D CB -0.286 40.490 40.800 -0.039 0.000 0.955 12 D HN 0.302 nan 8.370 nan 0.000 0.465 13 L N -1.122 119.899 121.223 -0.337 0.000 2.131 13 L HA 0.008 4.346 4.340 -0.003 0.000 0.206 13 L C 1.992 178.818 176.870 -0.074 0.000 1.087 13 L CA 0.614 55.273 54.840 -0.301 0.000 0.767 13 L CB -0.139 41.568 42.059 -0.587 0.000 0.917 13 L HN 0.041 nan 8.230 nan 0.000 0.441 14 F N -0.445 119.498 119.950 -0.011 0.000 2.287 14 F HA 0.041 4.568 4.527 -0.002 0.000 0.276 14 F C 1.683 177.495 175.800 0.020 0.000 1.047 14 F CA -0.080 57.931 58.000 0.018 0.000 1.194 14 F CB -0.088 38.913 39.000 0.001 0.000 1.118 14 F HN -0.008 nan 8.300 nan 0.000 0.556 15 N N 0.553 119.376 118.700 0.205 0.000 2.370 15 N HA 0.085 4.824 4.740 -0.003 0.000 0.198 15 N C 0.181 175.736 175.510 0.075 0.000 1.156 15 N CA 0.323 53.445 53.050 0.119 0.000 0.839 15 N CB 0.023 38.565 38.487 0.091 0.000 0.989 15 N HN 0.305 nan 8.380 nan 0.000 0.468 16 R N -1.082 119.460 120.500 0.070 0.000 2.569 16 R HA 0.313 4.651 4.340 -0.003 0.000 0.422 16 R C -0.566 175.771 176.300 0.061 0.000 0.980 16 R CA -0.038 56.093 56.100 0.051 0.000 1.164 16 R CB 0.697 31.016 30.300 0.032 0.000 1.520 16 R HN -0.146 nan 8.270 nan 0.000 0.567 17 S N 1.649 117.400 115.700 0.086 0.000 2.397 17 S HA 0.235 4.703 4.470 -0.003 0.000 0.190 17 S C -2.551 172.123 174.600 0.124 0.000 1.100 17 S CA -0.950 57.307 58.200 0.095 0.000 1.150 17 S CB 1.404 64.661 63.200 0.095 0.000 1.302 17 S HN -0.003 nan 8.310 nan 0.000 0.417 18 P HA -0.096 nan 4.420 nan 0.000 0.272 18 P C 0.053 177.437 177.300 0.140 0.000 1.194 18 P CA -0.096 63.068 63.100 0.106 0.000 0.777 18 P CB 0.270 32.016 31.700 0.077 0.000 0.814 19 M N 3.256 122.935 119.600 0.131 0.000 2.390 19 M HA 0.030 4.508 4.480 -0.003 0.000 0.353 19 M C -0.633 175.773 176.300 0.177 0.000 1.623 19 M CA -0.190 55.208 55.300 0.163 0.000 1.065 19 M CB -1.162 31.512 32.600 0.124 0.000 2.025 19 M HN 0.240 nan 8.290 nan 0.000 0.461 20 Y N 9.476 129.832 120.300 0.093 0.000 2.944 20 Y HA 0.083 4.631 4.550 -0.003 0.000 0.340 20 Y C -1.570 174.311 175.900 -0.032 0.000 1.275 20 Y CA -0.641 57.468 58.100 0.015 0.000 1.590 20 Y CB 0.222 38.684 38.460 0.004 0.000 1.218 20 Y HN 0.685 nan 8.280 nan 0.000 0.576 21 P HA 0.202 nan 4.420 nan 0.000 0.249 21 P C 0.229 177.146 177.300 -0.638 0.000 1.229 21 P CA 1.199 64.052 63.100 -0.410 0.000 0.788 21 P CB 0.120 31.659 31.700 -0.269 0.000 1.072 22 G N 1.065 108.911 108.800 -1.591 0.000 2.661 22 G HA2 -0.068 3.890 3.960 -0.003 0.000 0.685 22 G HA3 -0.068 3.890 3.960 -0.003 0.000 0.685 22 G C -3.220 171.099 174.900 -0.968 0.000 1.298 22 G CA -0.760 43.493 45.100 -1.411 0.000 0.855 22 G HN 0.057 nan 8.290 nan 0.000 0.560 23 P HA 0.524 nan 4.420 nan 0.000 0.276 23 P C 0.210 177.405 177.300 -0.176 0.000 1.244 23 P CA 0.466 63.360 63.100 -0.344 0.000 0.801 23 P CB 1.500 32.980 31.700 -0.366 0.000 1.006 24 T N -2.776 111.729 114.554 -0.082 0.000 2.804 24 T HA 0.364 4.712 4.350 -0.003 0.000 0.290 24 T C 1.097 175.805 174.700 0.012 0.000 1.099 24 T CA -0.842 61.259 62.100 0.002 0.000 1.011 24 T CB 1.328 70.190 68.868 -0.009 0.000 1.291 24 T HN 0.196 nan 8.240 nan 0.000 0.523 25 K N 0.104 120.525 120.400 0.035 0.000 2.152 25 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 25 K C 1.099 177.674 176.600 -0.041 0.000 1.048 25 K CA 1.698 57.988 56.287 0.005 0.000 0.933 25 K CB -0.175 32.316 32.500 -0.014 0.000 0.721 25 K HN 0.534 nan 8.250 nan 0.000 0.447 26 D N 0.383 120.765 120.400 -0.031 0.000 2.347 26 D HA -0.064 4.574 4.640 -0.003 0.000 0.213 26 D C -0.007 176.277 176.300 -0.026 0.000 0.985 26 D CA 0.921 54.900 54.000 -0.035 0.000 0.879 26 D CB 0.213 40.997 40.800 -0.027 0.000 0.919 26 D HN 0.128 nan 8.370 nan 0.000 0.526 27 D N 0.103 120.490 120.400 -0.022 0.000 2.968 27 D HA 0.121 4.759 4.640 -0.003 0.000 0.301 27 D C -2.672 173.616 176.300 -0.019 0.000 1.226 27 D CA -1.581 52.411 54.000 -0.014 0.000 0.746 27 D CB 1.097 41.894 40.800 -0.006 0.000 1.278 27 D HN -0.116 nan 8.370 nan 0.000 0.544 28 P HA 0.287 nan 4.420 nan 0.000 0.272 28 P C -0.749 176.544 177.300 -0.011 0.000 1.240 28 P CA -0.714 62.378 63.100 -0.013 0.000 0.791 28 P CB 1.369 33.078 31.700 0.015 0.000 0.978 29 L N 0.804 122.016 121.223 -0.018 0.000 2.410 29 L HA 0.454 4.792 4.340 -0.003 0.000 0.270 29 L C -0.631 176.266 176.870 0.045 0.000 0.983 29 L CA -0.087 54.756 54.840 0.006 0.000 0.822 29 L CB 1.954 43.983 42.059 -0.051 0.000 1.285 29 L HN 0.237 nan 8.230 nan 0.000 0.409 30 T N 4.181 118.783 114.554 0.080 0.000 2.744 30 T HA 0.546 4.894 4.350 -0.003 0.000 0.291 30 T C -0.477 174.314 174.700 0.152 0.000 0.957 30 T CA -0.295 61.862 62.100 0.095 0.000 1.002 30 T CB 1.037 69.951 68.868 0.077 0.000 0.919 30 T HN 0.345 nan 8.240 nan 0.000 0.468 31 V N 4.397 124.397 119.914 0.144 0.000 2.394 31 V HA 0.359 4.477 4.120 -0.003 0.000 0.282 31 V C 0.551 176.725 176.094 0.134 0.000 1.031 31 V CA -0.714 61.698 62.300 0.188 0.000 0.881 31 V CB 1.601 33.510 31.823 0.144 0.000 0.982 31 V HN 0.919 nan 8.190 nan 0.000 0.451 32 T N 6.544 121.179 114.554 0.135 0.000 2.806 32 T HA 0.620 4.968 4.350 -0.003 0.000 0.290 32 T C -0.562 174.155 174.700 0.028 0.000 0.966 32 T CA -0.224 61.917 62.100 0.068 0.000 1.060 32 T CB 1.118 70.015 68.868 0.047 0.000 0.927 32 T HN 0.264 nan 8.240 nan 0.000 0.485 33 L N 2.624 123.830 121.223 -0.029 0.000 2.362 33 L HA 0.830 5.168 4.340 -0.003 0.000 0.271 33 L C 0.124 176.864 176.870 -0.216 0.000 1.002 33 L CA -0.020 54.723 54.840 -0.162 0.000 0.818 33 L CB 1.918 43.886 42.059 -0.150 0.000 1.298 33 L HN 0.852 nan 8.230 nan 0.000 0.420 34 G N 2.317 110.876 108.800 -0.403 0.000 2.746 34 G HA2 0.597 4.555 3.960 -0.003 0.000 0.297 34 G HA3 0.597 4.555 3.960 -0.003 0.000 0.297 34 G C -1.885 172.717 174.900 -0.496 0.000 1.426 34 G CA -0.353 44.571 45.100 -0.294 0.000 0.989 34 G HN 0.206 nan 8.290 nan 0.000 0.520 35 F N 0.392 120.295 119.950 -0.080 0.000 2.492 35 F HA 0.692 5.217 4.527 -0.004 0.000 0.327 35 F C 0.521 176.308 175.800 -0.021 0.000 1.079 35 F CA -0.602 57.352 58.000 -0.076 0.000 0.967 35 F CB 3.089 41.966 39.000 -0.205 0.000 1.169 35 F HN 0.259 nan 8.300 nan 0.000 0.472 36 T N 4.042 118.708 114.554 0.186 0.000 2.847 36 T HA 0.452 4.800 4.350 -0.003 0.000 0.291 36 T C -0.885 173.822 174.700 0.011 0.000 0.998 36 T CA -0.476 61.662 62.100 0.062 0.000 0.967 36 T CB 0.921 69.793 68.868 0.007 0.000 0.954 36 T HN 0.144 nan 8.240 nan 0.000 0.441 37 L N 3.582 124.839 121.223 0.057 0.000 2.290 37 L HA 0.404 4.742 4.340 -0.003 0.000 0.284 37 L C 1.380 178.316 176.870 0.109 0.000 1.078 37 L CA 0.461 55.378 54.840 0.128 0.000 0.815 37 L CB 1.158 43.343 42.059 0.209 0.000 1.162 37 L HN 0.699 nan 8.230 nan 0.000 0.435 38 Q N 0.889 120.680 119.800 -0.014 0.000 2.387 38 Q HA 0.157 4.495 4.340 -0.003 0.000 0.212 38 Q C -0.417 175.393 176.000 -0.317 0.000 0.925 38 Q CA 0.483 56.194 55.803 -0.153 0.000 0.901 38 Q CB 0.832 29.447 28.738 -0.204 0.000 1.020 38 Q HN 0.606 nan 8.270 nan 0.000 0.545 39 D N -0.909 119.400 120.400 -0.151 0.000 2.836 39 D HA 0.263 4.901 4.640 -0.003 0.000 0.215 39 D C -1.602 174.762 176.300 0.107 0.000 1.255 39 D CA -0.382 53.499 54.000 -0.198 0.000 0.822 39 D CB 1.477 42.194 40.800 -0.138 0.000 1.656 39 D HN -0.045 nan 8.370 nan 0.000 0.511 40 I N 3.901 124.616 120.570 0.241 0.000 2.308 40 I HA 0.118 4.286 4.170 -0.003 0.000 0.293 40 I C 1.427 177.653 176.117 0.182 0.000 1.078 40 I CA -0.412 60.959 61.300 0.118 0.000 1.292 40 I CB 1.369 39.315 38.000 -0.090 0.000 1.423 40 I HN 0.291 nan 8.210 nan 0.000 0.493 41 V N 5.250 125.228 119.914 0.107 0.000 2.535 41 V HA 0.007 4.125 4.120 -0.003 0.000 0.246 41 V C 0.801 176.996 176.094 0.168 0.000 1.045 41 V CA 1.191 63.565 62.300 0.124 0.000 1.058 41 V CB -0.448 31.413 31.823 0.062 0.000 0.689 41 V HN 0.675 nan 8.190 nan 0.000 0.461 42 K N -0.422 120.039 120.400 0.102 0.000 2.557 42 K HA 0.641 4.959 4.320 -0.003 0.000 0.257 42 K C -1.731 174.849 176.600 -0.034 0.000 0.933 42 K CA -0.204 56.143 56.287 0.100 0.000 0.820 42 K CB 2.154 34.684 32.500 0.050 0.000 1.330 42 K HN 0.107 nan 8.250 nan 0.000 0.432 43 A N 3.236 126.065 122.820 0.014 0.000 2.409 43 A HA 0.293 4.611 4.320 -0.003 0.000 0.300 43 A C -1.420 176.179 177.584 0.025 0.000 1.273 43 A CA -0.573 51.429 52.037 -0.058 0.000 0.774 43 A CB 0.896 19.823 19.000 -0.122 0.000 1.144 43 A HN 0.622 nan 8.150 nan 0.000 0.472 44 D N 2.551 122.942 120.400 -0.015 0.000 2.396 44 D HA 0.262 4.900 4.640 -0.003 0.000 0.225 44 D C 1.284 177.580 176.300 -0.008 0.000 1.121 44 D CA 0.399 54.399 54.000 -0.000 0.000 0.853 44 D CB 1.195 41.987 40.800 -0.014 0.000 1.043 44 D HN 0.419 nan 8.370 nan 0.000 0.500 45 S N 1.299 117.005 115.700 0.010 0.000 2.562 45 S HA -0.108 4.360 4.470 -0.003 0.000 0.221 45 S C 1.713 176.313 174.600 -0.000 0.000 0.975 45 S CA 0.538 58.740 58.200 0.003 0.000 0.918 45 S CB -0.118 63.090 63.200 0.013 0.000 0.772 45 S HN 0.358 nan 8.310 nan 0.000 0.531 46 S N 1.742 117.442 115.700 0.001 0.000 2.470 46 S HA -0.037 4.431 4.470 -0.003 0.000 0.225 46 S C 1.699 176.295 174.600 -0.006 0.000 1.006 46 S CA 0.923 59.122 58.200 -0.001 0.000 0.934 46 S CB -0.757 62.445 63.200 0.003 0.000 0.778 46 S HN 0.740 nan 8.310 nan 0.000 0.517 47 T N -2.449 112.097 114.554 -0.013 0.000 3.004 47 T HA 0.284 4.632 4.350 -0.003 0.000 0.266 47 T C 0.084 174.767 174.700 -0.028 0.000 0.986 47 T CA -0.168 61.921 62.100 -0.018 0.000 0.902 47 T CB -0.429 68.427 68.868 -0.020 0.000 1.118 47 T HN 0.205 nan 8.240 nan 0.000 0.522 48 N N 2.143 120.823 118.700 -0.034 0.000 2.714 48 N HA -0.129 4.610 4.740 -0.003 0.000 0.253 48 N C -0.957 174.499 175.510 -0.090 0.000 1.024 48 N CA 0.845 53.865 53.050 -0.050 0.000 0.726 48 N CB -1.309 37.159 38.487 -0.031 0.000 0.908 48 N HN 0.763 nan 8.380 nan 0.000 0.542 49 E N -0.628 119.503 120.200 -0.115 0.000 2.222 49 E HA 0.612 4.960 4.350 -0.003 0.000 0.267 49 E C -0.544 175.903 176.600 -0.255 0.000 0.884 49 E CA -0.853 55.435 56.400 -0.188 0.000 0.764 49 E CB 2.236 31.865 29.700 -0.118 0.000 1.169 49 E HN -0.040 nan 8.360 nan 0.000 0.413 50 V N 2.741 122.363 119.914 -0.487 0.000 2.555 50 V HA 0.276 4.394 4.120 -0.003 0.000 0.302 50 V C -0.856 174.982 176.094 -0.427 0.000 1.038 50 V CA -0.882 61.121 62.300 -0.495 0.000 0.887 50 V CB 1.986 33.416 31.823 -0.656 0.000 0.991 50 V HN 0.636 nan 8.190 nan 0.000 0.434 51 D N 3.728 124.011 120.400 -0.193 0.000 2.256 51 D HA 0.630 5.268 4.640 -0.003 0.000 0.240 51 D C -0.748 175.572 176.300 0.034 0.000 1.062 51 D CA -0.138 53.839 54.000 -0.037 0.000 0.832 51 D CB 2.098 42.896 40.800 -0.004 0.000 1.135 51 D HN 0.310 nan 8.370 nan 0.000 0.484 52 L N 2.396 123.720 121.223 0.168 0.000 2.386 52 L HA 0.521 4.859 4.340 -0.003 0.000 0.271 52 L C -1.467 175.569 176.870 0.276 0.000 0.993 52 L CA -0.746 54.230 54.840 0.226 0.000 0.819 52 L CB 2.138 44.398 42.059 0.335 0.000 1.294 52 L HN 0.143 nan 8.230 nan 0.000 0.414 53 V N 5.918 125.954 119.914 0.204 0.000 2.417 53 V HA 0.597 4.715 4.120 -0.003 0.000 0.291 53 V C -0.908 175.298 176.094 0.188 0.000 1.024 53 V CA -0.390 61.991 62.300 0.136 0.000 0.861 53 V CB 0.985 32.822 31.823 0.024 0.000 0.985 53 V HN 0.788 nan 8.190 nan 0.000 0.436 54 Y N 2.850 123.167 120.300 0.027 0.000 2.638 54 Y HA 0.724 5.272 4.550 -0.004 0.000 0.335 54 Y C -1.600 174.364 175.900 0.107 0.000 1.155 54 Y CA -1.813 56.282 58.100 -0.009 0.000 1.046 54 Y CB 1.283 39.786 38.460 0.071 0.000 1.303 54 Y HN 0.493 nan 8.280 nan 0.000 0.460 55 Y N 1.000 121.364 120.300 0.108 0.000 2.323 55 Y HA 0.389 4.937 4.550 -0.004 0.000 0.331 55 Y C -0.001 175.927 175.900 0.047 0.000 1.092 55 Y CA -1.015 57.066 58.100 -0.031 0.000 1.150 55 Y CB 1.819 40.252 38.460 -0.044 0.000 1.200 55 Y HN 0.645 nan 8.280 nan 0.000 0.472 56 E N 3.818 124.044 120.200 0.043 0.000 2.121 56 E HA 0.080 4.428 4.350 -0.003 0.000 0.255 56 E C -1.054 175.387 176.600 -0.266 0.000 0.906 56 E CA -0.607 55.680 56.400 -0.189 0.000 0.745 56 E CB 0.897 30.529 29.700 -0.112 0.000 1.155 56 E HN 0.633 nan 8.360 nan 0.000 0.424 57 Q N 3.714 123.357 119.800 -0.262 0.000 2.293 57 Q HA 0.077 4.415 4.340 -0.003 0.000 0.263 57 Q C -0.867 175.038 176.000 -0.157 0.000 1.002 57 Q CA 0.161 55.855 55.803 -0.182 0.000 0.910 57 Q CB 0.715 29.382 28.738 -0.117 0.000 1.185 57 Q HN 0.508 nan 8.270 nan 0.000 0.401 58 Q N 3.310 123.084 119.800 -0.042 0.000 2.333 58 Q HA 0.514 4.852 4.340 -0.003 0.000 0.267 58 Q C -1.167 174.977 176.000 0.240 0.000 1.012 58 Q CA -0.723 55.174 55.803 0.156 0.000 0.824 58 Q CB 2.256 31.199 28.738 0.342 0.000 1.290 58 Q HN 0.429 nan 8.270 nan 0.000 0.449 59 R N 2.345 123.010 120.500 0.274 0.000 2.574 59 R HA 0.630 4.968 4.340 -0.003 0.000 0.288 59 R C -2.091 174.426 176.300 0.362 0.000 1.004 59 R CA -0.380 55.806 56.100 0.144 0.000 0.895 59 R CB 1.101 31.410 30.300 0.016 0.000 1.191 59 R HN 0.710 nan 8.270 nan 0.000 0.444 60 W N 1.755 123.077 121.300 0.037 0.000 2.961 60 W HA 0.616 5.274 4.660 -0.002 0.000 0.368 60 W C -1.788 174.727 176.519 -0.007 0.000 1.213 60 W CA -1.121 56.246 57.345 0.036 0.000 1.173 60 W CB 1.065 30.591 29.460 0.109 0.000 1.487 60 W HN 0.570 nan 8.180 nan 0.000 0.585 61 K N 1.790 122.274 120.400 0.141 0.000 2.535 61 K HA 0.615 4.933 4.320 -0.003 0.000 0.250 61 K C -2.023 174.586 176.600 0.015 0.000 0.948 61 K CA -0.580 55.691 56.287 -0.027 0.000 0.796 61 K CB 1.501 33.973 32.500 -0.046 0.000 1.216 61 K HN 0.727 nan 8.250 nan 0.000 0.432 62 L N 4.537 125.726 121.223 -0.057 0.000 2.356 62 L HA 0.352 4.691 4.340 -0.003 0.000 0.277 62 L C 0.900 177.722 176.870 -0.079 0.000 0.996 62 L CA -0.723 54.049 54.840 -0.114 0.000 0.822 62 L CB 1.805 43.724 42.059 -0.234 0.000 1.256 62 L HN 0.819 nan 8.230 nan 0.000 0.413 63 N N 0.605 119.272 118.700 -0.056 0.000 2.149 63 N HA -0.204 4.535 4.740 -0.003 0.000 0.188 63 N C 1.666 177.182 175.510 0.011 0.000 1.019 63 N CA 1.467 54.505 53.050 -0.019 0.000 0.857 63 N CB 0.135 38.621 38.487 -0.001 0.000 0.997 63 N HN 0.733 nan 8.380 nan 0.000 0.426 64 S N 0.435 116.141 115.700 0.011 0.000 2.507 64 S HA -0.005 4.463 4.470 -0.003 0.000 0.235 64 S C 1.454 176.108 174.600 0.090 0.000 0.988 64 S CA 0.584 58.820 58.200 0.060 0.000 0.944 64 S CB -0.178 63.072 63.200 0.084 0.000 0.762 64 S HN 0.275 nan 8.310 nan 0.000 0.526 65 L N 0.228 121.497 121.223 0.076 0.000 2.667 65 L HA 0.397 4.735 4.340 -0.003 0.000 0.232 65 L C 0.578 177.583 176.870 0.225 0.000 1.138 65 L CA -0.173 54.759 54.840 0.153 0.000 0.921 65 L CB -0.151 41.977 42.059 0.114 0.000 1.180 65 L HN 0.285 nan 8.230 nan 0.000 0.487 66 M N 0.124 119.806 119.600 0.137 0.000 2.255 66 M HA 0.239 4.718 4.480 -0.003 0.000 0.336 66 M C -0.644 175.831 176.300 0.292 0.000 1.135 66 M CA 0.136 55.486 55.300 0.085 0.000 1.145 66 M CB 0.892 33.493 32.600 0.001 0.000 1.473 66 M HN 0.128 nan 8.290 nan 0.000 0.462 67 W N 0.726 122.062 121.300 0.061 0.000 3.005 67 W HA 0.498 5.156 4.660 -0.003 0.000 0.343 67 W C -1.994 174.622 176.519 0.161 0.000 1.243 67 W CA -0.997 56.409 57.345 0.102 0.000 1.186 67 W CB 0.482 29.946 29.460 0.007 0.000 1.453 67 W HN 0.405 nan 8.180 nan 0.000 0.575 68 D N 2.159 122.785 120.400 0.377 0.000 2.359 68 D HA 0.368 5.006 4.640 -0.003 0.000 0.230 68 D C -1.481 175.053 176.300 0.390 0.000 1.118 68 D CA -2.525 51.604 54.000 0.215 0.000 0.844 68 D CB 1.921 42.823 40.800 0.170 0.000 1.059 68 D HN 0.051 nan 8.370 nan 0.000 0.493 69 P HA -0.144 nan 4.420 nan 0.000 0.218 69 P C 0.664 178.100 177.300 0.227 0.000 1.146 69 P CA 0.886 64.147 63.100 0.269 0.000 0.820 69 P CB 0.305 31.974 31.700 -0.052 0.000 0.778 70 N N -0.694 118.078 118.700 0.121 0.000 2.396 70 N HA -0.104 4.634 4.740 -0.003 0.000 0.180 70 N C 1.387 176.911 175.510 0.023 0.000 1.028 70 N CA 0.838 53.924 53.050 0.059 0.000 0.893 70 N CB -0.530 37.969 38.487 0.021 0.000 0.967 70 N HN 0.353 nan 8.380 nan 0.000 0.440 71 E N -0.938 119.275 120.200 0.022 0.000 2.427 71 E HA -0.044 4.305 4.350 -0.003 0.000 0.196 71 E C -0.202 176.090 176.600 -0.513 0.000 1.028 71 E CA 0.546 56.785 56.400 -0.269 0.000 0.864 71 E CB 0.143 29.597 29.700 -0.409 0.000 0.813 71 E HN 0.465 nan 8.360 nan 0.000 0.514 72 Y N -0.608 119.727 120.300 0.058 0.000 2.629 72 Y HA 0.297 4.845 4.550 -0.003 0.000 0.282 72 Y C 0.774 176.688 175.900 0.022 0.000 0.994 72 Y CA -0.305 57.798 58.100 0.005 0.000 1.126 72 Y CB 1.216 39.638 38.460 -0.064 0.000 1.187 72 Y HN -0.011 nan 8.280 nan 0.000 0.600 73 G N 1.288 110.149 108.800 0.101 0.000 2.305 73 G HA2 -0.415 3.543 3.960 -0.003 0.000 0.287 73 G HA3 -0.415 3.543 3.960 -0.003 0.000 0.287 73 G C 0.386 175.341 174.900 0.092 0.000 1.036 73 G CA 0.711 45.855 45.100 0.074 0.000 0.887 73 G HN 0.792 nan 8.290 nan 0.000 0.505 74 N N -1.929 116.841 118.700 0.115 0.000 2.741 74 N HA -0.177 4.561 4.740 -0.003 0.000 0.250 74 N C 0.511 176.101 175.510 0.132 0.000 1.115 74 N CA 0.844 53.952 53.050 0.097 0.000 0.724 74 N CB -0.775 37.737 38.487 0.042 0.000 1.090 74 N HN 0.714 nan 8.380 nan 0.000 0.558 75 I N 0.929 121.630 120.570 0.218 0.000 2.517 75 I HA -0.012 4.156 4.170 -0.003 0.000 0.285 75 I C 1.866 178.245 176.117 0.436 0.000 1.106 75 I CA 0.561 62.022 61.300 0.267 0.000 1.402 75 I CB 0.721 38.844 38.000 0.206 0.000 1.399 75 I HN 0.260 nan 8.210 nan 0.000 0.535 76 T N 0.446 115.188 114.554 0.313 0.000 3.015 76 T HA 0.149 4.498 4.350 -0.003 0.000 0.250 76 T C 0.036 174.973 174.700 0.395 0.000 1.057 76 T CA -0.075 62.174 62.100 0.248 0.000 1.066 76 T CB -0.009 68.905 68.868 0.076 0.000 0.959 76 T HN 0.718 nan 8.240 nan 0.000 0.488 77 D N 0.533 121.184 120.400 0.417 0.000 2.615 77 D HA 0.587 5.225 4.640 -0.003 0.000 0.267 77 D C -0.922 175.593 176.300 0.357 0.000 1.236 77 D CA -1.144 53.063 54.000 0.345 0.000 0.839 77 D CB 0.874 41.742 40.800 0.112 0.000 1.380 77 D HN 0.320 nan 8.370 nan 0.000 0.433 78 F N -2.960 117.081 119.950 0.151 0.000 2.713 78 F HA 0.796 5.321 4.527 -0.004 0.000 0.311 78 F C -1.199 174.631 175.800 0.049 0.000 1.141 78 F CA -1.300 56.732 58.000 0.054 0.000 0.939 78 F CB 1.187 40.168 39.000 -0.032 0.000 1.325 78 F HN 0.188 nan 8.300 nan 0.000 0.453 79 R N 0.740 121.400 120.500 0.267 0.000 2.486 79 R HA 0.785 5.123 4.340 -0.003 0.000 0.286 79 R C -0.677 175.824 176.300 0.335 0.000 0.999 79 R CA -0.532 55.673 56.100 0.174 0.000 0.993 79 R CB 1.569 31.938 30.300 0.114 0.000 1.084 79 R HN 0.921 nan 8.270 nan 0.000 0.487 80 T N -0.265 114.423 114.554 0.224 0.000 2.885 80 T HA 0.264 4.612 4.350 -0.003 0.000 0.322 80 T C -0.977 173.775 174.700 0.086 0.000 1.387 80 T CA -0.579 61.662 62.100 0.236 0.000 1.041 80 T CB 1.130 70.275 68.868 0.461 0.000 1.287 80 T HN 0.491 nan 8.240 nan 0.000 0.491 81 S N 1.834 117.558 115.700 0.040 0.000 2.552 81 S HA 0.345 4.813 4.470 -0.003 0.000 0.289 81 S C 1.732 176.276 174.600 -0.093 0.000 1.304 81 S CA 0.308 58.494 58.200 -0.023 0.000 1.063 81 S CB 0.198 63.377 63.200 -0.034 0.000 0.848 81 S HN 0.964 nan 8.310 nan 0.000 0.499 82 A N 4.571 127.297 122.820 -0.158 0.000 2.076 82 A HA 0.068 4.386 4.320 -0.003 0.000 0.220 82 A C 2.179 179.631 177.584 -0.220 0.000 1.160 82 A CA 1.711 53.555 52.037 -0.321 0.000 0.653 82 A CB -0.975 17.693 19.000 -0.554 0.000 0.801 82 A HN 1.229 nan 8.150 nan 0.000 0.455 83 A N -0.707 122.027 122.820 -0.144 0.000 2.169 83 A HA 0.051 4.369 4.320 -0.003 0.000 0.212 83 A C 1.319 178.819 177.584 -0.140 0.000 1.153 83 A CA 1.163 53.130 52.037 -0.117 0.000 0.756 83 A CB -0.184 18.768 19.000 -0.080 0.000 0.813 83 A HN 0.387 nan 8.150 nan 0.000 0.471 84 D N -0.166 120.113 120.400 -0.203 0.000 2.348 84 D HA 0.144 4.783 4.640 -0.003 0.000 0.211 84 D C 0.783 176.840 176.300 -0.405 0.000 0.998 84 D CA 0.586 54.354 54.000 -0.386 0.000 0.873 84 D CB 0.120 40.582 40.800 -0.564 0.000 0.925 84 D HN 0.719 nan 8.370 nan 0.000 0.524 85 I N -4.453 116.022 120.570 -0.157 0.000 3.108 85 I HA 0.516 4.684 4.170 -0.003 0.000 0.312 85 I C -0.654 175.563 176.117 0.167 0.000 1.095 85 I CA -1.516 59.816 61.300 0.054 0.000 1.000 85 I CB 1.765 39.859 38.000 0.157 0.000 1.229 85 I HN -0.237 nan 8.210 nan 0.000 0.454 86 W N 3.606 124.993 121.300 0.145 0.000 2.190 86 W HA 0.553 5.212 4.660 -0.002 0.000 0.330 86 W C -0.448 176.142 176.519 0.118 0.000 1.299 86 W CA 0.546 57.985 57.345 0.156 0.000 1.215 86 W CB 0.998 30.657 29.460 0.333 0.000 1.147 86 W HN 0.774 nan 8.180 nan 0.000 0.563 87 T N 4.398 118.432 114.554 -0.866 0.000 2.906 87 T HA 0.557 4.906 4.350 -0.003 0.000 0.295 87 T C -2.656 170.943 174.700 -1.835 0.000 1.061 87 T CA -2.167 59.292 62.100 -1.069 0.000 1.000 87 T CB 1.637 70.228 68.868 -0.463 0.000 1.103 87 T HN 0.321 nan 8.240 nan 0.000 0.486 88 P HA 0.232 nan 4.420 nan 0.000 0.275 88 P C -0.290 176.780 177.300 -0.385 0.000 1.228 88 P CA -0.219 62.322 63.100 -0.933 0.000 0.786 88 P CB 0.565 31.950 31.700 -0.526 0.000 0.927 89 D N 2.304 122.638 120.400 -0.109 0.000 3.038 89 D HA 0.043 4.681 4.640 -0.003 0.000 0.243 89 D C 0.211 176.589 176.300 0.130 0.000 1.245 89 D CA -0.276 53.748 54.000 0.041 0.000 0.871 89 D CB -0.560 40.337 40.800 0.162 0.000 1.089 89 D HN 0.067 nan 8.370 nan 0.000 0.464 90 I N 1.242 121.863 120.570 0.085 0.000 2.598 90 I HA 0.088 4.256 4.170 -0.003 0.000 0.284 90 I C 0.631 176.847 176.117 0.164 0.000 1.140 90 I CA 0.260 61.644 61.300 0.139 0.000 1.420 90 I CB 0.204 38.273 38.000 0.116 0.000 1.387 90 I HN -0.006 nan 8.210 nan 0.000 0.553 91 T N 5.110 119.753 114.554 0.150 0.000 2.893 91 T HA 0.608 4.956 4.350 -0.003 0.000 0.293 91 T C -0.038 174.594 174.700 -0.113 0.000 1.027 91 T CA -0.612 61.545 62.100 0.094 0.000 0.988 91 T CB 1.996 70.971 68.868 0.177 0.000 1.043 91 T HN 0.675 nan 8.240 nan 0.000 0.461 92 A N 1.759 124.474 122.820 -0.175 0.000 2.396 92 A HA 0.419 4.737 4.320 -0.003 0.000 0.279 92 A C 0.258 177.691 177.584 -0.253 0.000 1.165 92 A CA -0.146 51.504 52.037 -0.646 0.000 0.824 92 A CB -0.225 18.448 19.000 -0.544 0.000 1.100 92 A HN 0.897 nan 8.150 nan 0.000 0.516 93 Y N 1.854 122.027 120.300 -0.211 0.000 2.516 93 Y HA -0.042 4.505 4.550 -0.005 0.000 0.291 93 Y C 2.023 177.923 175.900 -0.000 0.000 1.131 93 Y CA 1.133 59.240 58.100 0.012 0.000 1.281 93 Y CB -0.007 38.481 38.460 0.046 0.000 1.013 93 Y HN 0.714 nan 8.280 nan 0.000 0.554 94 S N -1.382 114.353 115.700 0.058 0.000 2.711 94 S HA 0.224 4.692 4.470 -0.003 0.000 0.247 94 S C 0.311 174.967 174.600 0.094 0.000 1.079 94 S CA -0.472 57.776 58.200 0.081 0.000 1.050 94 S CB -0.622 62.628 63.200 0.084 0.000 0.885 94 S HN 0.173 nan 8.310 nan 0.000 0.498 95 S N 1.416 117.149 115.700 0.054 0.000 2.585 95 S HA 0.342 4.810 4.470 -0.003 0.000 0.273 95 S C 0.975 175.611 174.600 0.060 0.000 1.339 95 S CA 0.260 58.507 58.200 0.078 0.000 1.028 95 S CB 0.911 64.133 63.200 0.037 0.000 0.906 95 S HN 0.574 nan 8.310 nan 0.000 0.528 96 T N -0.916 113.672 114.554 0.056 0.000 3.003 96 T HA 0.373 4.721 4.350 -0.003 0.000 0.261 96 T C 0.360 175.069 174.700 0.015 0.000 1.003 96 T CA -0.553 61.563 62.100 0.027 0.000 0.917 96 T CB -0.152 68.724 68.868 0.014 0.000 1.084 96 T HN 0.726 nan 8.240 nan 0.000 0.522 97 R N 0.897 121.410 120.500 0.021 0.000 2.739 97 R HA 0.559 4.897 4.340 -0.003 0.000 0.271 97 R C -3.257 173.051 176.300 0.012 0.000 1.010 97 R CA -2.166 53.942 56.100 0.012 0.000 0.897 97 R CB 0.639 30.948 30.300 0.015 0.000 1.236 97 R HN 0.007 nan 8.270 nan 0.000 0.466 98 P HA 0.022 nan 4.420 nan 0.000 0.265 98 P C -0.355 176.954 177.300 0.016 0.000 1.193 98 P CA -0.298 62.800 63.100 -0.004 0.000 0.765 98 P CB 0.457 32.149 31.700 -0.013 0.000 0.823 99 V N 4.170 124.099 119.914 0.024 0.000 2.673 99 V HA -0.045 4.073 4.120 -0.003 0.000 0.303 99 V C 0.717 176.824 176.094 0.021 0.000 1.046 99 V CA 0.495 62.822 62.300 0.045 0.000 1.126 99 V CB -0.115 31.747 31.823 0.064 0.000 0.934 99 V HN 0.512 nan 8.190 nan 0.000 0.487 100 Q N 3.084 122.893 119.800 0.016 0.000 2.307 100 Q HA 0.500 4.838 4.340 -0.003 0.000 0.262 100 Q C -0.997 174.992 176.000 -0.019 0.000 0.961 100 Q CA -0.624 55.179 55.803 0.000 0.000 0.882 100 Q CB 2.276 31.016 28.738 0.003 0.000 1.264 100 Q HN 0.589 nan 8.270 nan 0.000 0.446 101 V N 4.718 124.621 119.914 -0.019 0.000 2.465 101 V HA 0.129 4.247 4.120 -0.003 0.000 0.279 101 V C 0.779 176.854 176.094 -0.032 0.000 1.045 101 V CA 0.085 62.366 62.300 -0.032 0.000 0.938 101 V CB 1.067 32.884 31.823 -0.011 0.000 0.986 101 V HN 0.801 nan 8.190 nan 0.000 0.467 102 L N 3.409 124.604 121.223 -0.047 0.000 2.609 102 L HA 0.213 4.551 4.340 -0.003 0.000 0.230 102 L C 1.010 177.859 176.870 -0.036 0.000 1.087 102 L CA 0.286 55.105 54.840 -0.036 0.000 0.874 102 L CB 0.417 42.457 42.059 -0.032 0.000 1.114 102 L HN 0.767 nan 8.230 nan 0.000 0.488 103 S N -1.217 114.454 115.700 -0.049 0.000 2.689 103 S HA 0.679 5.148 4.470 -0.003 0.000 0.306 103 S C -2.696 171.890 174.600 -0.022 0.000 1.104 103 S CA -1.443 56.724 58.200 -0.054 0.000 0.973 103 S CB 1.368 64.502 63.200 -0.110 0.000 1.121 103 S HN -0.220 nan 8.310 nan 0.000 0.523 104 P HA 0.197 nan 4.420 nan 0.000 0.267 104 P C -0.847 176.500 177.300 0.078 0.000 1.200 104 P CA -0.150 62.964 63.100 0.023 0.000 0.772 104 P CB 0.213 31.923 31.700 0.016 0.000 0.855 105 Q N 2.570 122.437 119.800 0.112 0.000 2.810 105 Q HA 0.357 4.695 4.340 -0.003 0.000 0.236 105 Q C -0.285 175.807 176.000 0.153 0.000 1.278 105 Q CA 0.219 56.159 55.803 0.228 0.000 1.065 105 Q CB -0.039 28.790 28.738 0.152 0.000 1.364 105 Q HN 0.483 nan 8.270 nan 0.000 0.570 106 I N 0.477 121.172 120.570 0.208 0.000 2.533 106 I HA 0.626 4.794 4.170 -0.003 0.000 0.290 106 I C -0.452 175.757 176.117 0.153 0.000 1.056 106 I CA -1.032 60.330 61.300 0.103 0.000 1.057 106 I CB 2.129 40.171 38.000 0.070 0.000 1.240 106 I HN 0.252 nan 8.210 nan 0.000 0.423 107 A N 5.463 128.307 122.820 0.040 0.000 2.330 107 A HA 0.885 5.204 4.320 -0.003 0.000 0.329 107 A C -0.898 176.660 177.584 -0.043 0.000 1.135 107 A CA -0.586 51.464 52.037 0.022 0.000 0.817 107 A CB 1.667 20.595 19.000 -0.120 0.000 1.269 107 A HN 0.413 nan 8.150 nan 0.000 0.469 108 V N 1.294 121.150 119.914 -0.097 0.000 2.417 108 V HA 0.475 4.593 4.120 -0.003 0.000 0.291 108 V C -0.494 175.433 176.094 -0.279 0.000 1.024 108 V CA -0.424 61.778 62.300 -0.163 0.000 0.861 108 V CB 1.331 33.087 31.823 -0.110 0.000 0.985 108 V HN 0.618 nan 8.190 nan 0.000 0.436 109 V N 4.004 123.650 119.914 -0.447 0.000 2.495 109 V HA 0.569 4.687 4.120 -0.003 0.000 0.298 109 V C 0.205 176.125 176.094 -0.290 0.000 1.031 109 V CA -0.298 61.723 62.300 -0.464 0.000 0.871 109 V CB 2.129 33.531 31.823 -0.702 0.000 0.988 109 V HN 0.947 nan 8.190 nan 0.000 0.432 110 T N 2.033 116.459 114.554 -0.213 0.000 2.918 110 T HA 0.321 4.669 4.350 -0.003 0.000 0.286 110 T C 1.112 175.480 174.700 -0.554 0.000 1.026 110 T CA -0.111 61.855 62.100 -0.224 0.000 1.031 110 T CB 1.296 70.011 68.868 -0.254 0.000 1.046 110 T HN 0.983 nan 8.240 nan 0.000 0.479 111 H N 0.968 119.457 119.070 -0.968 0.000 2.426 111 H HA -0.127 4.427 4.556 -0.003 0.000 0.298 111 H C 1.468 176.269 175.328 -0.878 0.000 1.107 111 H CA 1.987 56.970 56.048 -1.774 0.000 1.298 111 H CB -0.206 28.680 29.762 -1.460 0.000 1.377 111 H HN 0.576 nan 8.280 nan 0.000 0.519 112 D N 0.012 119.768 120.400 -1.073 0.000 2.378 112 D HA 0.013 4.651 4.640 -0.003 0.000 0.227 112 D C 1.701 177.782 176.300 -0.364 0.000 1.012 112 D CA 0.768 54.393 54.000 -0.625 0.000 0.905 112 D CB -0.568 39.886 40.800 -0.577 0.000 0.895 112 D HN 0.745 nan 8.370 nan 0.000 0.532 113 G N 0.117 108.715 108.800 -0.337 0.000 2.175 113 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.244 113 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.244 113 G C 0.289 175.060 174.900 -0.215 0.000 0.982 113 G CA 0.356 45.345 45.100 -0.184 0.000 0.641 113 G HN 0.840 nan 8.290 nan 0.000 0.527 114 S N -0.586 114.949 115.700 -0.275 0.000 2.565 114 S HA 0.727 5.196 4.470 -0.003 0.000 0.274 114 S C 0.010 174.379 174.600 -0.386 0.000 1.309 114 S CA -0.218 57.801 58.200 -0.302 0.000 1.043 114 S CB 2.575 65.622 63.200 -0.255 0.000 0.939 114 S HN 1.057 nan 8.310 nan 0.000 0.504 115 V N 4.500 124.058 119.914 -0.595 0.000 2.555 115 V HA 0.531 4.649 4.120 -0.003 0.000 0.302 115 V C -0.204 175.491 176.094 -0.666 0.000 1.038 115 V CA -0.697 61.158 62.300 -0.742 0.000 0.887 115 V CB 1.672 32.727 31.823 -1.280 0.000 0.991 115 V HN 1.024 nan 8.190 nan 0.000 0.434 116 M N 5.523 124.885 119.600 -0.396 0.000 2.253 116 M HA 0.615 5.093 4.480 -0.003 0.000 0.314 116 M C -2.249 174.023 176.300 -0.047 0.000 1.019 116 M CA -0.556 54.615 55.300 -0.214 0.000 0.932 116 M CB 1.669 34.182 32.600 -0.145 0.000 1.606 116 M HN 0.679 nan 8.290 nan 0.000 0.430 117 F N 6.961 126.823 119.950 -0.148 0.000 2.557 117 F HA 0.607 5.131 4.527 -0.004 0.000 0.316 117 F C -1.696 174.089 175.800 -0.025 0.000 1.141 117 F CA -1.142 56.832 58.000 -0.043 0.000 0.922 117 F CB 1.211 40.270 39.000 0.097 0.000 1.194 117 F HN 0.482 nan 8.300 nan 0.000 0.443 118 I N 8.286 128.617 120.570 -0.399 0.000 2.796 118 I HA 0.243 4.411 4.170 -0.003 0.000 0.279 118 I C -2.589 173.216 176.117 -0.521 0.000 1.289 118 I CA -1.533 59.513 61.300 -0.424 0.000 1.021 118 I CB 1.138 38.983 38.000 -0.259 0.000 1.414 118 I HN 0.308 nan 8.210 nan 0.000 0.562 119 P HA 0.339 nan 4.420 nan 0.000 0.279 119 P C -0.464 176.657 177.300 -0.298 0.000 1.239 119 P CA -0.159 62.654 63.100 -0.479 0.000 0.789 119 P CB 1.842 33.224 31.700 -0.529 0.000 0.933 120 A N 3.746 126.440 122.820 -0.209 0.000 2.301 120 A HA 0.524 4.842 4.320 -0.003 0.000 0.312 120 A C -0.175 177.297 177.584 -0.188 0.000 1.182 120 A CA -0.384 51.589 52.037 -0.107 0.000 0.826 120 A CB 0.573 19.590 19.000 0.028 0.000 1.134 120 A HN 0.591 nan 8.150 nan 0.000 0.501 121 Q N 0.848 120.442 119.800 -0.343 0.000 2.389 121 Q HA 0.467 4.805 4.340 -0.003 0.000 0.277 121 Q C -0.959 174.894 176.000 -0.245 0.000 1.082 121 Q CA -0.799 54.808 55.803 -0.326 0.000 0.810 121 Q CB 2.845 31.321 28.738 -0.438 0.000 1.374 121 Q HN 0.759 nan 8.270 nan 0.000 0.422 122 R N 1.866 122.325 120.500 -0.068 0.000 2.255 122 R HA 0.507 4.845 4.340 -0.003 0.000 0.326 122 R C -1.539 174.833 176.300 0.119 0.000 0.986 122 R CA -0.557 55.568 56.100 0.041 0.000 0.847 122 R CB 0.723 31.041 30.300 0.030 0.000 1.111 122 R HN 0.572 nan 8.270 nan 0.000 0.452 123 L N 2.920 124.295 121.223 0.253 0.000 2.356 123 L HA 0.440 4.779 4.340 -0.003 0.000 0.277 123 L C -1.145 175.889 176.870 0.274 0.000 0.996 123 L CA 0.014 55.038 54.840 0.306 0.000 0.822 123 L CB 2.324 44.685 42.059 0.502 0.000 1.256 123 L HN 0.490 nan 8.230 nan 0.000 0.413 124 S N 5.426 121.234 115.700 0.179 0.000 2.438 124 S HA 0.721 5.190 4.470 -0.003 0.000 0.293 124 S C -0.716 173.980 174.600 0.159 0.000 1.141 124 S CA -0.335 57.922 58.200 0.096 0.000 1.080 124 S CB 0.225 63.442 63.200 0.028 0.000 0.978 124 S HN 0.513 nan 8.310 nan 0.000 0.479 125 F N 0.121 120.061 119.950 -0.017 0.000 2.650 125 F HA 0.708 5.232 4.527 -0.004 0.000 0.320 125 F C -0.716 175.068 175.800 -0.027 0.000 1.091 125 F CA -1.713 56.266 58.000 -0.035 0.000 0.962 125 F CB 0.907 39.864 39.000 -0.073 0.000 1.363 125 F HN 0.243 nan 8.300 nan 0.000 0.482 126 M N 2.726 122.397 119.600 0.119 0.000 2.217 126 M HA 0.393 4.871 4.480 -0.003 0.000 0.352 126 M C -0.768 175.537 176.300 0.008 0.000 1.376 126 M CA 0.031 55.344 55.300 0.023 0.000 1.107 126 M CB 0.637 33.283 32.600 0.077 0.000 1.723 126 M HN 0.755 nan 8.290 nan 0.000 0.461 127 c N 3.671 122.213 118.600 -0.097 0.000 3.050 127 c HA 0.254 4.822 4.570 -0.003 0.000 0.416 127 c C -1.470 172.590 174.090 -0.051 0.000 0.994 127 c CA -1.033 55.255 56.329 -0.069 0.000 1.222 127 c CB 1.122 43.476 42.510 -0.259 0.000 1.612 127 c HN 0.904 nan 8.230 nan 0.000 0.550 128 D N 6.826 127.223 120.400 -0.005 0.000 2.339 128 D HA 0.399 5.037 4.640 -0.003 0.000 0.241 128 D C -1.331 174.961 176.300 -0.013 0.000 1.183 128 D CA -1.705 52.288 54.000 -0.011 0.000 0.859 128 D CB 1.546 42.341 40.800 -0.007 0.000 1.067 128 D HN 0.551 nan 8.370 nan 0.000 0.484 129 P HA 0.070 nan 4.420 nan 0.000 0.256 129 P C -0.180 177.068 177.300 -0.086 0.000 1.384 129 P CA -0.289 62.781 63.100 -0.050 0.000 0.879 129 P CB -0.171 31.535 31.700 0.011 0.000 1.403 130 T N 0.915 115.433 114.554 -0.060 0.000 2.871 130 T HA 0.289 4.638 4.350 -0.003 0.000 0.296 130 T C 1.486 176.134 174.700 -0.086 0.000 0.998 130 T CA 1.640 63.707 62.100 -0.055 0.000 1.162 130 T CB -0.197 68.648 68.868 -0.037 0.000 0.947 130 T HN 0.402 nan 8.240 nan 0.000 0.536 131 G N 2.197 110.952 108.800 -0.076 0.000 2.175 131 G HA2 -0.279 3.680 3.960 -0.003 0.000 0.244 131 G HA3 -0.279 3.680 3.960 -0.003 0.000 0.244 131 G C 1.058 175.881 174.900 -0.128 0.000 0.982 131 G CA 0.189 45.236 45.100 -0.089 0.000 0.641 131 G HN 0.707 nan 8.290 nan 0.000 0.527 132 V N 1.700 121.524 119.914 -0.149 0.000 2.594 132 V HA -0.026 4.093 4.120 -0.003 0.000 0.253 132 V C 2.145 178.221 176.094 -0.030 0.000 1.069 132 V CA 2.846 65.048 62.300 -0.163 0.000 1.082 132 V CB -0.146 31.610 31.823 -0.112 0.000 0.680 132 V HN 0.658 nan 8.190 nan 0.000 0.469 133 D N -0.210 120.182 120.400 -0.012 0.000 2.336 133 D HA 0.082 4.720 4.640 -0.003 0.000 0.228 133 D C 0.766 177.059 176.300 -0.013 0.000 1.120 133 D CA 0.668 54.670 54.000 0.003 0.000 0.839 133 D CB -0.147 40.659 40.800 0.010 0.000 0.932 133 D HN 0.594 nan 8.370 nan 0.000 0.509 134 S N -1.441 114.241 115.700 -0.031 0.000 2.726 134 S HA 0.309 4.778 4.470 -0.003 0.000 0.308 134 S C 0.942 175.523 174.600 -0.031 0.000 1.115 134 S CA -0.745 57.437 58.200 -0.030 0.000 0.965 134 S CB 2.545 65.723 63.200 -0.037 0.000 1.145 134 S HN -0.113 nan 8.310 nan 0.000 0.532 135 E N 0.456 120.640 120.200 -0.025 0.000 2.072 135 E HA -0.119 4.229 4.350 -0.003 0.000 0.191 135 E C 1.496 178.080 176.600 -0.028 0.000 0.985 135 E CA 1.111 57.498 56.400 -0.021 0.000 0.801 135 E CB -0.128 29.562 29.700 -0.016 0.000 0.750 135 E HN 0.755 nan 8.360 nan 0.000 0.452 136 E N -0.241 119.937 120.200 -0.036 0.000 2.427 136 E HA 0.031 4.379 4.350 -0.003 0.000 0.196 136 E C 0.874 177.434 176.600 -0.067 0.000 1.028 136 E CA 0.352 56.727 56.400 -0.042 0.000 0.864 136 E CB 0.229 29.906 29.700 -0.038 0.000 0.813 136 E HN 0.283 nan 8.360 nan 0.000 0.514 137 G N 0.914 109.661 108.800 -0.089 0.000 2.750 137 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.228 137 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.228 137 G C -0.286 174.473 174.900 -0.235 0.000 1.367 137 G CA -0.395 44.607 45.100 -0.163 0.000 0.871 137 G HN 0.413 nan 8.290 nan 0.000 0.560 138 A N -0.966 121.580 122.820 -0.457 0.000 2.306 138 A HA 0.891 5.209 4.320 -0.003 0.000 0.330 138 A C 0.375 177.749 177.584 -0.351 0.000 1.146 138 A CA 0.659 52.422 52.037 -0.457 0.000 0.827 138 A CB 1.341 19.948 19.000 -0.655 0.000 1.178 138 A HN 1.552 nan 8.150 nan 0.000 0.490 139 T N 0.791 115.268 114.554 -0.128 0.000 2.792 139 T HA 0.523 4.871 4.350 -0.003 0.000 0.280 139 T C -0.876 173.894 174.700 0.117 0.000 0.990 139 T CA -0.149 61.962 62.100 0.018 0.000 0.960 139 T CB 0.614 69.487 68.868 0.008 0.000 0.939 139 T HN 0.678 nan 8.240 nan 0.000 0.439 140 c N 2.739 121.479 118.600 0.233 0.000 2.626 140 c HA 0.926 5.494 4.570 -0.003 0.000 0.310 140 c C -0.058 174.140 174.090 0.179 0.000 1.191 140 c CA -0.643 55.845 56.329 0.265 0.000 1.517 140 c CB 0.945 43.710 42.510 0.425 0.000 2.102 140 c HN 1.044 nan 8.230 nan 0.000 0.479 141 A N 2.035 124.941 122.820 0.143 0.000 2.356 141 A HA 0.848 5.166 4.320 -0.003 0.000 0.310 141 A C -1.228 176.309 177.584 -0.078 0.000 1.075 141 A CA -0.457 51.588 52.037 0.012 0.000 0.746 141 A CB 1.468 20.480 19.000 0.020 0.000 1.221 141 A HN 1.229 nan 8.150 nan 0.000 0.443 142 V N 2.846 122.597 119.914 -0.271 0.000 2.686 142 V HA 0.552 4.670 4.120 -0.003 0.000 0.306 142 V C -0.905 174.976 176.094 -0.354 0.000 1.065 142 V CA -0.705 61.336 62.300 -0.432 0.000 0.894 142 V CB 1.856 33.099 31.823 -0.966 0.000 1.004 142 V HN 0.903 nan 8.190 nan 0.000 0.424 143 K N 5.889 126.123 120.400 -0.276 0.000 2.156 143 K HA 0.620 4.938 4.320 -0.003 0.000 0.271 143 K C -1.415 174.901 176.600 -0.473 0.000 0.995 143 K CA -0.121 56.086 56.287 -0.134 0.000 0.890 143 K CB 1.593 34.172 32.500 0.132 0.000 1.073 143 K HN 0.583 nan 8.250 nan 0.000 0.454 144 F N 0.265 120.050 119.950 -0.275 0.000 2.508 144 F HA 0.660 5.186 4.527 -0.002 0.000 0.325 144 F C 0.760 176.332 175.800 -0.379 0.000 1.090 144 F CA -0.453 57.327 58.000 -0.366 0.000 0.945 144 F CB 2.521 41.510 39.000 -0.018 0.000 1.156 144 F HN 0.651 nan 8.300 nan 0.000 0.463 145 G N 0.253 108.845 108.800 -0.346 0.000 2.441 145 G HA2 0.351 4.309 3.960 -0.003 0.000 0.294 145 G HA3 0.351 4.309 3.960 -0.003 0.000 0.294 145 G C -1.652 173.367 174.900 0.197 0.000 1.393 145 G CA -0.901 44.215 45.100 0.027 0.000 0.796 145 G HN 0.630 nan 8.290 nan 0.000 0.494 146 S N -0.723 115.181 115.700 0.340 0.000 2.568 146 S HA 0.151 4.619 4.470 -0.003 0.000 0.282 146 S C 0.946 175.860 174.600 0.524 0.000 1.338 146 S CA 0.102 58.541 58.200 0.399 0.000 1.045 146 S CB 0.341 63.788 63.200 0.412 0.000 0.873 146 S HN 0.606 nan 8.310 nan 0.000 0.516 147 W N 4.070 125.529 121.300 0.266 0.000 2.523 147 W HA 0.039 4.699 4.660 0.001 0.000 0.278 147 W C 1.200 177.774 176.519 0.090 0.000 1.236 147 W CA 1.249 58.717 57.345 0.205 0.000 1.306 147 W CB 0.127 29.667 29.460 0.132 0.000 1.101 147 W HN 0.705 nan 8.180 nan 0.000 0.577 148 V N -3.417 116.555 119.914 0.097 0.000 3.562 148 V HA 0.272 4.390 4.120 -0.003 0.000 0.270 148 V C -0.302 175.710 176.094 -0.136 0.000 1.418 148 V CA -0.172 62.057 62.300 -0.118 0.000 1.033 148 V CB -0.815 30.908 31.823 -0.165 0.000 0.820 148 V HN -0.080 nan 8.190 nan 0.000 0.441 149 Y N 2.617 123.006 120.300 0.148 0.000 2.352 149 Y HA 0.711 5.259 4.550 -0.002 0.000 0.326 149 Y C 1.096 177.066 175.900 0.116 0.000 1.166 149 Y CA 0.084 58.261 58.100 0.128 0.000 1.182 149 Y CB 1.627 40.171 38.460 0.140 0.000 1.216 149 Y HN 0.313 nan 8.280 nan 0.000 0.474 150 S N 0.203 115.998 115.700 0.158 0.000 2.707 150 S HA 0.386 4.854 4.470 -0.003 0.000 0.276 150 S C 1.419 175.923 174.600 -0.160 0.000 1.179 150 S CA -0.288 57.755 58.200 -0.263 0.000 0.992 150 S CB 1.131 63.942 63.200 -0.648 0.000 1.030 150 S HN 0.917 nan 8.310 nan 0.000 0.554 151 G N -0.043 108.547 108.800 -0.349 0.000 2.479 151 G HA2 -0.093 3.865 3.960 -0.003 0.000 0.220 151 G HA3 -0.093 3.865 3.960 -0.003 0.000 0.220 151 G C 0.728 175.637 174.900 0.014 0.000 1.115 151 G CA 0.382 45.386 45.100 -0.161 0.000 0.757 151 G HN 0.616 nan 8.290 nan 0.000 0.560 152 F N 0.670 120.559 119.950 -0.102 0.000 2.502 152 F HA 0.181 4.706 4.527 -0.003 0.000 0.298 152 F C 2.319 178.103 175.800 -0.027 0.000 1.111 152 F CA 0.467 58.435 58.000 -0.053 0.000 1.445 152 F CB -0.007 38.962 39.000 -0.052 0.000 1.081 152 F HN 0.227 nan 8.300 nan 0.000 0.558 153 E N -0.670 119.624 120.200 0.158 0.000 2.228 153 E HA 0.264 4.612 4.350 -0.003 0.000 0.197 153 E C 0.244 176.820 176.600 -0.040 0.000 0.909 153 E CA 0.442 56.876 56.400 0.057 0.000 0.911 153 E CB 0.735 30.513 29.700 0.131 0.000 0.887 153 E HN 0.074 nan 8.360 nan 0.000 0.481 154 I N 1.802 122.375 120.570 0.006 0.000 2.411 154 I HA 0.227 4.395 4.170 -0.003 0.000 0.284 154 I C -1.064 175.090 176.117 0.060 0.000 1.012 154 I CA -0.858 60.450 61.300 0.013 0.000 1.119 154 I CB 1.564 39.584 38.000 0.033 0.000 1.261 154 I HN -0.043 nan 8.210 nan 0.000 0.448 155 D N 7.169 127.606 120.400 0.061 0.000 2.225 155 D HA 0.459 5.097 4.640 -0.003 0.000 0.248 155 D C -0.684 175.663 176.300 0.079 0.000 1.096 155 D CA -0.012 54.029 54.000 0.068 0.000 0.863 155 D CB 1.241 42.081 40.800 0.067 0.000 1.156 155 D HN 0.303 nan 8.370 nan 0.000 0.450 156 L N 3.461 124.734 121.223 0.084 0.000 2.343 156 L HA 0.507 4.846 4.340 -0.003 0.000 0.275 156 L C 0.460 177.375 176.870 0.076 0.000 1.056 156 L CA -0.693 54.200 54.840 0.088 0.000 0.804 156 L CB 1.209 43.330 42.059 0.104 0.000 1.203 156 L HN 0.460 nan 8.230 nan 0.000 0.440 157 K N 0.021 120.462 120.400 0.069 0.000 2.522 157 K HA 0.741 5.059 4.320 -0.003 0.000 0.275 157 K C -1.096 175.532 176.600 0.048 0.000 1.006 157 K CA -0.824 55.497 56.287 0.058 0.000 0.890 157 K CB 2.128 34.659 32.500 0.050 0.000 1.475 157 K HN 0.540 nan 8.250 nan 0.000 0.441 158 T N -2.283 112.297 114.554 0.043 0.000 2.924 158 T HA 0.322 4.670 4.350 -0.003 0.000 0.291 158 T C -0.205 174.510 174.700 0.025 0.000 1.045 158 T CA -0.689 61.431 62.100 0.032 0.000 1.015 158 T CB 1.555 70.452 68.868 0.048 0.000 1.103 158 T HN 0.519 nan 8.240 nan 0.000 0.496 159 D N 0.341 120.751 120.400 0.016 0.000 2.271 159 D HA 0.140 4.778 4.640 -0.003 0.000 0.206 159 D C 0.777 177.087 176.300 0.017 0.000 0.967 159 D CA 0.961 54.969 54.000 0.013 0.000 0.867 159 D CB 0.608 41.411 40.800 0.005 0.000 0.960 159 D HN 0.688 nan 8.370 nan 0.000 0.509 160 T N -0.194 114.373 114.554 0.022 0.000 2.883 160 T HA 0.219 4.568 4.350 -0.003 0.000 0.301 160 T C -0.770 173.950 174.700 0.033 0.000 1.158 160 T CA -0.717 61.398 62.100 0.024 0.000 1.007 160 T CB 1.936 70.817 68.868 0.022 0.000 1.186 160 T HN -0.157 nan 8.240 nan 0.000 0.499 161 D N 1.408 121.827 120.400 0.030 0.000 2.339 161 D HA 0.100 4.739 4.640 -0.003 0.000 0.217 161 D C 0.184 176.502 176.300 0.030 0.000 1.050 161 D CA 0.138 54.158 54.000 0.033 0.000 0.856 161 D CB 0.229 41.045 40.800 0.027 0.000 0.922 161 D HN 0.254 nan 8.370 nan 0.000 0.518 162 Q N 0.896 120.713 119.800 0.028 0.000 2.274 162 Q HA 0.305 4.643 4.340 -0.003 0.000 0.256 162 Q C -0.282 175.739 176.000 0.036 0.000 0.927 162 Q CA -0.671 55.147 55.803 0.025 0.000 0.939 162 Q CB 2.331 31.081 28.738 0.020 0.000 1.201 162 Q HN 0.051 nan 8.270 nan 0.000 0.426 163 V N 2.469 122.402 119.914 0.033 0.000 2.715 163 V HA -0.051 4.067 4.120 -0.003 0.000 0.299 163 V C 0.429 176.548 176.094 0.041 0.000 1.054 163 V CA -0.275 62.055 62.300 0.049 0.000 1.077 163 V CB 0.960 32.797 31.823 0.023 0.000 0.972 163 V HN 0.634 nan 8.190 nan 0.000 0.484 164 D N 3.868 124.301 120.400 0.056 0.000 2.338 164 D HA 0.172 4.810 4.640 -0.003 0.000 0.255 164 D C 0.489 176.820 176.300 0.051 0.000 1.237 164 D CA 0.218 54.247 54.000 0.049 0.000 0.883 164 D CB 0.689 41.522 40.800 0.056 0.000 1.087 164 D HN 0.451 nan 8.370 nan 0.000 0.485 165 L N 2.816 124.067 121.223 0.047 0.000 2.728 165 L HA 0.047 4.385 4.340 -0.003 0.000 0.238 165 L C 2.012 178.939 176.870 0.095 0.000 1.143 165 L CA -0.028 54.852 54.840 0.066 0.000 0.937 165 L CB 0.016 42.080 42.059 0.009 0.000 1.225 165 L HN 0.362 nan 8.230 nan 0.000 0.507 166 S N -1.028 114.716 115.700 0.072 0.000 2.515 166 S HA -0.089 4.379 4.470 -0.003 0.000 0.231 166 S C 1.475 176.124 174.600 0.082 0.000 0.987 166 S CA 0.782 59.025 58.200 0.071 0.000 0.936 166 S CB -0.196 63.038 63.200 0.056 0.000 0.766 166 S HN 0.440 nan 8.310 nan 0.000 0.528 167 S N -0.619 115.132 115.700 0.084 0.000 2.651 167 S HA 0.324 4.793 4.470 -0.003 0.000 0.246 167 S C -0.256 174.395 174.600 0.086 0.000 1.039 167 S CA -0.855 57.389 58.200 0.073 0.000 1.013 167 S CB -0.756 62.473 63.200 0.048 0.000 0.861 167 S HN 0.472 nan 8.310 nan 0.000 0.485 168 Y N 2.868 123.183 120.300 0.024 0.000 2.511 168 Y HA 0.279 4.827 4.550 -0.003 0.000 0.332 168 Y C 0.214 176.179 175.900 0.110 0.000 1.177 168 Y CA -0.904 57.227 58.100 0.051 0.000 1.422 168 Y CB 0.211 38.694 38.460 0.039 0.000 1.271 168 Y HN 0.420 nan 8.280 nan 0.000 0.550 169 Y N 6.157 126.092 120.300 -0.609 0.000 2.677 169 Y HA 0.217 4.766 4.550 -0.003 0.000 0.335 169 Y C 0.889 176.708 175.900 -0.136 0.000 1.162 169 Y CA -0.436 57.458 58.100 -0.343 0.000 1.483 169 Y CB 0.480 38.709 38.460 -0.384 0.000 1.209 169 Y HN 0.772 nan 8.280 nan 0.000 0.528 170 A N 3.527 126.170 122.820 -0.295 0.000 2.119 170 A HA -0.045 4.273 4.320 -0.003 0.000 0.217 170 A C 1.619 178.943 177.584 -0.434 0.000 1.153 170 A CA 1.426 53.324 52.037 -0.231 0.000 0.692 170 A CB -0.259 18.679 19.000 -0.104 0.000 0.799 170 A HN 0.629 nan 8.150 nan 0.000 0.458 171 S N -0.320 114.752 115.700 -1.046 0.000 2.601 171 S HA 0.209 4.677 4.470 -0.003 0.000 0.244 171 S C 0.556 174.796 174.600 -0.601 0.000 1.001 171 S CA -0.043 57.710 58.200 -0.744 0.000 0.984 171 S CB -0.029 62.847 63.200 -0.539 0.000 0.842 171 S HN 0.485 nan 8.310 nan 0.000 0.474 172 S N 1.940 117.342 115.700 -0.497 0.000 2.559 172 S HA 0.052 4.520 4.470 -0.003 0.000 0.282 172 S C 1.435 176.033 174.600 -0.003 0.000 1.336 172 S CA -0.145 58.063 58.200 0.014 0.000 1.037 172 S CB 0.406 63.706 63.200 0.166 0.000 0.853 172 S HN 0.210 nan 8.310 nan 0.000 0.523 173 K N 2.103 122.488 120.400 -0.024 0.000 2.209 173 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 173 K C -0.250 176.053 176.600 -0.495 0.000 1.048 173 K CA 1.292 57.393 56.287 -0.310 0.000 0.940 173 K CB -0.287 31.919 32.500 -0.490 0.000 0.729 173 K HN 0.653 nan 8.250 nan 0.000 0.451 174 Y N 1.156 121.566 120.300 0.184 0.000 2.393 174 Y HA 0.193 4.741 4.550 -0.003 0.000 0.341 174 Y C 0.327 176.376 175.900 0.248 0.000 0.988 174 Y CA -1.429 56.812 58.100 0.234 0.000 1.078 174 Y CB 1.349 39.995 38.460 0.310 0.000 1.203 174 Y HN -0.008 nan 8.280 nan 0.000 0.453 175 E N 2.510 122.881 120.200 0.285 0.000 2.227 175 E HA 0.575 4.924 4.350 -0.003 0.000 0.268 175 E C -1.124 175.502 176.600 0.045 0.000 0.990 175 E CA -0.836 55.643 56.400 0.131 0.000 0.856 175 E CB 1.660 31.406 29.700 0.076 0.000 1.159 175 E HN 0.352 nan 8.360 nan 0.000 0.401 176 I N 3.340 123.805 120.570 -0.175 0.000 2.321 176 I HA 0.084 4.252 4.170 -0.003 0.000 0.291 176 I C 0.949 177.023 176.117 -0.072 0.000 0.998 176 I CA -0.467 60.732 61.300 -0.167 0.000 1.227 176 I CB 0.926 38.678 38.000 -0.412 0.000 1.368 176 I HN 0.763 nan 8.210 nan 0.000 0.466 177 L N 4.169 125.389 121.223 -0.005 0.000 2.127 177 L HA 0.026 4.365 4.340 -0.003 0.000 0.203 177 L C 0.851 177.712 176.870 -0.014 0.000 1.080 177 L CA 0.770 55.606 54.840 -0.006 0.000 0.768 177 L CB -0.175 41.887 42.059 0.004 0.000 0.924 177 L HN 0.801 nan 8.230 nan 0.000 0.444 178 S N -1.266 114.429 115.700 -0.008 0.000 2.565 178 S HA 0.774 5.242 4.470 -0.003 0.000 0.269 178 S C -1.140 173.452 174.600 -0.013 0.000 1.153 178 S CA -0.349 57.844 58.200 -0.013 0.000 0.835 178 S CB 2.377 65.575 63.200 -0.004 0.000 1.122 178 S HN 0.103 nan 8.310 nan 0.000 0.462 179 A N 1.674 124.481 122.820 -0.022 0.000 2.497 179 A HA 0.795 5.113 4.320 -0.003 0.000 0.280 179 A C -0.211 177.360 177.584 -0.022 0.000 1.065 179 A CA -0.236 51.783 52.037 -0.030 0.000 0.781 179 A CB 0.927 19.897 19.000 -0.050 0.000 1.289 179 A HN 1.756 nan 8.150 nan 0.000 0.415 180 T N -0.125 114.415 114.554 -0.025 0.000 2.924 180 T HA 0.782 5.130 4.350 -0.003 0.000 0.291 180 T C -0.699 173.987 174.700 -0.023 0.000 1.045 180 T CA -0.663 61.430 62.100 -0.011 0.000 1.015 180 T CB 1.648 70.515 68.868 -0.002 0.000 1.103 180 T HN 0.955 nan 8.240 nan 0.000 0.496 181 Q N 0.561 120.368 119.800 0.011 0.000 2.294 181 Q HA 0.577 4.915 4.340 -0.003 0.000 0.264 181 Q C -1.593 174.439 176.000 0.054 0.000 0.992 181 Q CA -0.894 54.930 55.803 0.034 0.000 0.747 181 Q CB 1.677 30.490 28.738 0.125 0.000 1.262 181 Q HN 0.628 nan 8.270 nan 0.000 0.452 182 T N 1.968 116.552 114.554 0.049 0.000 2.841 182 T HA 0.366 4.715 4.350 -0.003 0.000 0.285 182 T C -0.574 174.166 174.700 0.066 0.000 0.991 182 T CA -0.721 61.410 62.100 0.051 0.000 0.966 182 T CB 1.564 70.453 68.868 0.035 0.000 0.962 182 T HN 0.566 nan 8.240 nan 0.000 0.438 183 R N 2.699 123.241 120.500 0.069 0.000 2.522 183 R HA 0.185 4.523 4.340 -0.003 0.000 0.284 183 R C -0.405 175.936 176.300 0.068 0.000 1.032 183 R CA 0.420 56.566 56.100 0.076 0.000 1.049 183 R CB 0.379 30.719 30.300 0.068 0.000 0.956 183 R HN 0.638 nan 8.270 nan 0.000 0.422 184 Q N 2.156 122.003 119.800 0.077 0.000 2.451 184 Q HA 0.473 4.811 4.340 -0.003 0.000 0.281 184 Q C -1.399 174.642 176.000 0.068 0.000 1.099 184 Q CA -1.124 54.719 55.803 0.067 0.000 0.806 184 Q CB 2.983 31.760 28.738 0.065 0.000 1.419 184 Q HN 0.357 nan 8.270 nan 0.000 0.427 185 V N 1.368 121.315 119.914 0.055 0.000 2.555 185 V HA 0.476 4.594 4.120 -0.003 0.000 0.302 185 V C -0.811 175.295 176.094 0.021 0.000 1.038 185 V CA -0.703 61.618 62.300 0.036 0.000 0.887 185 V CB 1.744 33.598 31.823 0.052 0.000 0.991 185 V HN 0.671 nan 8.190 nan 0.000 0.434 186 Q N 2.117 121.889 119.800 -0.047 0.000 2.375 186 Q HA 0.596 4.934 4.340 -0.003 0.000 0.271 186 Q C -1.463 174.367 176.000 -0.283 0.000 1.074 186 Q CA -0.416 55.311 55.803 -0.127 0.000 0.808 186 Q CB 1.940 30.573 28.738 -0.175 0.000 1.327 186 Q HN 0.861 nan 8.270 nan 0.000 0.441 187 H N 0.998 119.918 119.070 -0.249 0.000 2.670 187 H HA 0.579 5.133 4.556 -0.003 0.000 0.361 187 H C -1.272 173.732 175.328 -0.539 0.000 1.169 187 H CA -0.327 55.603 56.048 -0.197 0.000 1.198 187 H CB 1.229 30.949 29.762 -0.070 0.000 1.700 187 H HN 0.551 nan 8.280 nan 0.000 0.542 188 Y N -0.372 119.987 120.300 0.098 0.000 2.409 188 Y HA 0.151 4.700 4.550 -0.002 0.000 0.343 188 Y C 1.402 177.324 175.900 0.038 0.000 0.973 188 Y CA -0.629 57.468 58.100 -0.005 0.000 1.064 188 Y CB 2.053 40.436 38.460 -0.128 0.000 1.207 188 Y HN 0.764 nan 8.280 nan 0.000 0.452 189 S N -0.659 115.120 115.700 0.133 0.000 2.400 189 S HA -0.257 4.212 4.470 -0.003 0.000 0.232 189 S C 1.905 176.555 174.600 0.084 0.000 1.025 189 S CA 1.355 59.604 58.200 0.081 0.000 0.993 189 S CB -1.190 62.038 63.200 0.047 0.000 0.808 189 S HN 0.932 nan 8.310 nan 0.000 0.478 190 C N 0.629 119.984 119.300 0.091 0.000 2.411 190 C HA 0.201 4.659 4.460 -0.003 0.000 0.279 190 C C 1.189 176.230 174.990 0.086 0.000 1.288 190 C CA -0.992 58.065 59.018 0.066 0.000 1.764 190 C CB -2.115 25.646 27.740 0.035 0.000 1.974 190 C HN 0.644 nan 8.230 nan 0.000 0.498 191 C N 1.096 120.478 119.300 0.137 0.000 2.535 191 C HA 0.483 4.941 4.460 -0.003 0.000 0.319 191 C C -0.949 174.157 174.990 0.193 0.000 1.171 191 C CA -0.644 58.472 59.018 0.163 0.000 1.394 191 C CB 1.620 29.491 27.740 0.218 0.000 1.990 191 C HN 0.347 nan 8.230 nan 0.000 0.466 192 P HA -0.041 nan 4.420 nan 0.000 0.222 192 P C 0.046 177.434 177.300 0.148 0.000 1.153 192 P CA 1.118 64.315 63.100 0.161 0.000 0.798 192 P CB 0.327 32.112 31.700 0.142 0.000 0.796 193 E N 2.330 122.517 120.200 -0.022 0.000 2.383 193 E HA 0.200 4.548 4.350 -0.003 0.000 0.264 193 E C -2.140 174.119 176.600 -0.569 0.000 1.050 193 E CA -2.153 53.933 56.400 -0.523 0.000 0.896 193 E CB -0.907 28.319 29.700 -0.789 0.000 0.982 193 E HN 0.294 nan 8.360 nan 0.000 0.424 194 P HA 0.142 nan 4.420 nan 0.000 0.277 194 P C -1.236 175.601 177.300 -0.772 0.000 1.240 194 P CA -0.319 62.301 63.100 -0.798 0.000 0.798 194 P CB 0.423 31.864 31.700 -0.432 0.000 0.979 195 Y N 0.932 121.019 120.300 -0.355 0.000 2.391 195 Y HA 0.391 4.940 4.550 -0.002 0.000 0.341 195 Y C 0.355 176.223 175.900 -0.053 0.000 0.965 195 Y CA -0.914 57.112 58.100 -0.124 0.000 1.067 195 Y CB 1.629 40.088 38.460 -0.003 0.000 1.199 195 Y HN 0.103 nan 8.280 nan 0.000 0.450 196 I N 3.317 123.973 120.570 0.143 0.000 2.412 196 I HA 0.386 4.554 4.170 -0.003 0.000 0.296 196 I C -0.565 175.679 176.117 0.212 0.000 0.987 196 I CA -0.912 60.466 61.300 0.131 0.000 1.180 196 I CB 1.311 39.366 38.000 0.092 0.000 1.340 196 I HN 0.729 nan 8.210 nan 0.000 0.455 197 D N 3.858 124.374 120.400 0.192 0.000 2.570 197 D HA 0.609 5.247 4.640 -0.003 0.000 0.244 197 D C -1.337 175.062 176.300 0.165 0.000 1.178 197 D CA -0.624 53.507 54.000 0.218 0.000 0.881 197 D CB 2.094 43.078 40.800 0.306 0.000 1.453 197 D HN 0.128 nan 8.370 nan 0.000 0.447 198 V N 1.011 121.033 119.914 0.181 0.000 2.409 198 V HA 0.372 4.491 4.120 -0.003 0.000 0.291 198 V C -0.399 175.790 176.094 0.157 0.000 1.020 198 V CA -0.892 61.512 62.300 0.174 0.000 0.848 198 V CB 1.177 33.136 31.823 0.227 0.000 0.990 198 V HN 0.670 nan 8.190 nan 0.000 0.430 199 N N 4.047 122.800 118.700 0.088 0.000 2.420 199 N HA 0.340 5.078 4.740 -0.003 0.000 0.249 199 N C -0.880 174.609 175.510 -0.036 0.000 1.033 199 N CA -0.703 52.366 53.050 0.032 0.000 0.944 199 N CB 1.063 39.568 38.487 0.030 0.000 1.113 199 N HN 0.534 nan 8.380 nan 0.000 0.502 200 L N 5.882 127.030 121.223 -0.125 0.000 2.261 200 L HA 0.333 4.672 4.340 -0.003 0.000 0.289 200 L C -1.133 175.634 176.870 -0.172 0.000 1.059 200 L CA -0.351 54.336 54.840 -0.255 0.000 0.816 200 L CB 0.931 42.663 42.059 -0.545 0.000 1.191 200 L HN 0.202 nan 8.230 nan 0.000 0.431 201 V N 6.304 126.159 119.914 -0.100 0.000 2.357 201 V HA 0.471 4.589 4.120 -0.003 0.000 0.284 201 V C -0.271 175.811 176.094 -0.020 0.000 1.018 201 V CA -0.614 61.663 62.300 -0.039 0.000 0.841 201 V CB 1.555 33.371 31.823 -0.011 0.000 0.991 201 V HN 0.487 nan 8.190 nan 0.000 0.437 202 V N 4.984 124.914 119.914 0.027 0.000 2.448 202 V HA 0.490 4.608 4.120 -0.003 0.000 0.295 202 V C -0.111 176.103 176.094 0.200 0.000 1.025 202 V CA -0.905 61.437 62.300 0.069 0.000 0.859 202 V CB 1.820 33.659 31.823 0.026 0.000 0.988 202 V HN 0.853 nan 8.190 nan 0.000 0.431 203 K N 5.474 125.967 120.400 0.154 0.000 2.235 203 K HA 0.735 5.053 4.320 -0.003 0.000 0.266 203 K C -1.166 175.558 176.600 0.207 0.000 0.980 203 K CA -0.441 55.932 56.287 0.143 0.000 0.849 203 K CB 1.094 33.617 32.500 0.038 0.000 1.098 203 K HN 0.632 nan 8.250 nan 0.000 0.445 204 F N 1.283 121.221 119.950 -0.020 0.000 2.645 204 F HA 0.666 5.191 4.527 -0.003 0.000 0.310 204 F C -1.192 174.637 175.800 0.048 0.000 1.102 204 F CA -1.205 56.795 58.000 0.000 0.000 0.952 204 F CB 1.269 40.262 39.000 -0.011 0.000 1.326 204 F HN 0.532 nan 8.300 nan 0.000 0.456 205 R N 0.033 120.628 120.500 0.159 0.000 2.734 205 R HA 0.459 4.797 4.340 -0.003 0.000 0.271 205 R C -1.713 174.757 176.300 0.282 0.000 1.021 205 R CA -1.086 55.078 56.100 0.108 0.000 0.893 205 R CB 1.581 31.889 30.300 0.014 0.000 1.244 205 R HN 0.752 nan 8.270 nan 0.000 0.464 206 E N 1.676 122.000 120.200 0.206 0.000 2.465 206 E HA -0.032 4.317 4.350 -0.003 0.000 0.260 206 E C -0.402 176.205 176.600 0.012 0.000 0.980 206 E CA 0.059 56.492 56.400 0.054 0.000 0.927 206 E CB 0.743 30.442 29.700 -0.001 0.000 0.934 206 E HN 0.245 nan 8.360 nan 0.000 0.459 207 R N 3.195 123.671 120.500 -0.041 0.000 2.522 207 R HA 0.000 4.338 4.340 -0.003 0.000 0.284 207 R C -0.414 175.867 176.300 -0.032 0.000 1.032 207 R CA 0.089 56.176 56.100 -0.021 0.000 1.049 207 R CB 0.415 30.691 30.300 -0.039 0.000 0.956 207 R HN 0.416 nan 8.270 nan 0.000 0.422 208 R N 3.214 123.704 120.500 -0.016 0.000 2.196 208 R HA 0.261 4.599 4.340 -0.003 0.000 0.340 208 R C -0.176 176.111 176.300 -0.020 0.000 1.043 208 R CA -0.328 55.762 56.100 -0.017 0.000 0.883 208 R CB 1.552 31.847 30.300 -0.009 0.000 1.078 208 R HN 0.622 nan 8.270 nan 0.000 0.462 209 A N 0.000 122.806 122.820 -0.024 0.000 2.254 209 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 209 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 209 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486