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 2pc6_1_B DATA FIRST_RESID 2 DATA SEQUENCE RHIISLLXEN EAGALSRVAG LFSARGYNIE SLSVAPTEDP TLSRXTLVTN DATA SEQUENCE GPDEIVEQIT KQLNKLIEVV KLIDLSSEGY VERELXLVKV RAVGKDREEX DATA SEQUENCE KRLADIFRGN IIDVTNELYT IELTGTRSKL DGFLQAVDCN LILEIARTGV DATA SEQUENCE SGLSRGERVL KL 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.250 176.300 -0.084 0.000 0.893 2 R CA 0.000 56.111 56.100 0.018 0.000 0.921 2 R CB 0.000 30.302 30.300 0.004 0.000 0.687 3 H N 0.833 119.890 119.070 -0.022 0.000 2.782 3 H HA 0.591 5.147 4.556 0.001 0.000 0.347 3 H C -0.969 174.318 175.328 -0.069 0.000 1.038 3 H CA -0.724 55.295 56.048 -0.048 0.000 1.255 3 H CB 2.135 31.875 29.762 -0.037 0.000 1.623 3 H HN 0.500 nan 8.280 nan 0.000 0.525 4 I N 3.936 124.473 120.570 -0.056 0.000 2.307 4 I HA 0.162 4.333 4.170 0.001 0.000 0.289 4 I C 0.612 176.690 176.117 -0.065 0.000 1.021 4 I CA -0.547 60.691 61.300 -0.103 0.000 1.224 4 I CB 0.467 38.307 38.000 -0.267 0.000 1.376 4 I HN 0.357 nan 8.210 nan 0.000 0.470 5 I N 3.836 124.398 120.570 -0.013 0.000 2.336 5 I HA 0.474 4.644 4.170 0.001 0.000 0.292 5 I C 0.633 176.744 176.117 -0.010 0.000 0.991 5 I CA -0.225 61.078 61.300 0.006 0.000 1.227 5 I CB 1.414 39.446 38.000 0.053 0.000 1.366 5 I HN 0.777 nan 8.210 nan 0.000 0.466 6 S N 5.672 121.364 115.700 -0.012 0.000 2.454 6 S HA 0.875 5.345 4.470 0.001 0.000 0.306 6 S C -0.671 173.933 174.600 0.006 0.000 1.100 6 S CA -0.574 57.620 58.200 -0.010 0.000 1.087 6 S CB 1.244 64.435 63.200 -0.016 0.000 1.019 6 S HN 0.642 nan 8.310 nan 0.000 0.480 7 L N 1.666 122.894 121.223 0.009 0.000 2.424 7 L HA 0.751 5.092 4.340 0.001 0.000 0.258 7 L C -1.139 175.738 176.870 0.012 0.000 0.995 7 L CA -0.784 54.065 54.840 0.016 0.000 0.821 7 L CB 0.705 42.782 42.059 0.031 0.000 1.383 7 L HN 0.478 nan 8.230 nan 0.000 0.410 11 N N 2.437 121.140 118.700 0.004 0.000 2.671 11 N HA 0.066 4.806 4.740 0.001 0.000 0.274 11 N C -1.185 174.326 175.510 0.003 0.000 1.188 11 N CA 0.536 53.588 53.050 0.003 0.000 1.065 11 N CB 0.102 38.590 38.487 0.002 0.000 1.415 11 N HN 0.335 nan 8.380 nan 0.000 0.511 12 E N -0.195 120.007 120.200 0.003 0.000 2.390 12 E HA 0.483 4.833 4.350 0.001 0.000 0.277 12 E C -0.068 176.534 176.600 0.003 0.000 0.939 12 E CA -0.980 55.422 56.400 0.003 0.000 0.769 12 E CB 0.956 30.659 29.700 0.005 0.000 1.251 12 E HN 0.161 nan 8.360 nan 0.000 0.450 13 A N 1.742 124.563 122.820 0.002 0.000 1.929 13 A HA -0.027 4.293 4.320 0.001 0.000 0.216 13 A C 1.981 179.568 177.584 0.004 0.000 1.176 13 A CA 1.777 53.815 52.037 0.001 0.000 0.628 13 A CB -1.184 17.816 19.000 0.000 0.000 0.816 13 A HN 0.757 nan 8.150 nan 0.000 0.444 14 G N 0.163 108.966 108.800 0.005 0.000 2.574 14 G HA2 -0.207 3.753 3.960 0.001 0.000 0.220 14 G HA3 -0.207 3.753 3.960 0.001 0.000 0.220 14 G C 1.802 176.709 174.900 0.012 0.000 1.173 14 G CA 2.085 47.190 45.100 0.008 0.000 0.772 14 G HN 0.884 nan 8.290 nan 0.000 0.585 15 A N 0.334 123.161 122.820 0.012 0.000 1.865 15 A HA 0.011 4.331 4.320 0.001 0.000 0.217 15 A C 2.426 180.021 177.584 0.019 0.000 1.191 15 A CA 1.989 54.036 52.037 0.017 0.000 0.623 15 A CB -0.627 18.381 19.000 0.015 0.000 0.826 15 A HN 0.612 nan 8.150 nan 0.000 0.444 16 L N 0.036 121.265 121.223 0.010 0.000 2.043 16 L HA -0.148 4.193 4.340 0.001 0.000 0.212 16 L C 2.573 179.449 176.870 0.010 0.000 1.075 16 L CA 2.708 57.550 54.840 0.003 0.000 0.752 16 L CB -0.954 41.100 42.059 -0.007 0.000 0.891 16 L HN 0.376 nan 8.230 nan 0.000 0.432 17 S N -0.779 114.928 115.700 0.012 0.000 2.359 17 S HA -0.228 4.242 4.470 0.001 0.000 0.224 17 S C 2.200 176.817 174.600 0.028 0.000 1.035 17 S CA 1.643 59.852 58.200 0.015 0.000 1.018 17 S CB -0.208 62.998 63.200 0.011 0.000 0.876 17 S HN 0.568 nan 8.310 nan 0.000 0.448 18 R N -0.162 120.357 120.500 0.032 0.000 2.090 18 R HA 0.061 4.402 4.340 0.001 0.000 0.228 18 R C 2.286 178.632 176.300 0.075 0.000 1.110 18 R CA 1.179 57.304 56.100 0.043 0.000 0.973 18 R CB -0.434 29.886 30.300 0.033 0.000 0.869 18 R HN 0.295 nan 8.270 nan 0.000 0.440 19 V N 0.862 120.826 119.914 0.084 0.000 2.295 19 V HA -0.255 3.865 4.120 0.001 0.000 0.246 19 V C 2.322 178.541 176.094 0.209 0.000 1.049 19 V CA 2.136 64.525 62.300 0.148 0.000 1.024 19 V CB -0.538 31.347 31.823 0.103 0.000 0.648 19 V HN 0.423 nan 8.190 nan 0.000 0.447 20 A N 0.092 122.972 122.820 0.099 0.000 1.968 20 A HA 0.017 4.338 4.320 0.001 0.000 0.217 20 A C 2.386 180.045 177.584 0.125 0.000 1.169 20 A CA 1.542 53.630 52.037 0.083 0.000 0.638 20 A CB -1.043 17.959 19.000 0.003 0.000 0.812 20 A HN 0.525 nan 8.150 nan 0.000 0.446 21 G N -0.049 108.802 108.800 0.084 0.000 2.442 21 G HA2 -0.213 3.748 3.960 0.001 0.000 0.219 21 G HA3 -0.213 3.748 3.960 0.001 0.000 0.219 21 G C 1.552 176.480 174.900 0.047 0.000 1.141 21 G CA 0.979 46.110 45.100 0.051 0.000 0.763 21 G HN 0.428 nan 8.290 nan 0.000 0.554 22 L N -0.731 120.544 121.223 0.086 0.000 1.944 22 L HA -0.117 4.223 4.340 0.001 0.000 0.218 22 L C 2.770 179.600 176.870 -0.068 0.000 1.075 22 L CA 1.814 56.667 54.840 0.022 0.000 0.767 22 L CB -0.368 41.746 42.059 0.093 0.000 0.890 22 L HN 0.240 nan 8.230 nan 0.000 0.434 23 F N -0.370 119.553 119.950 -0.045 0.000 2.120 23 F HA -0.311 4.216 4.527 0.000 0.000 0.300 23 F C 3.080 178.792 175.800 -0.147 0.000 1.095 23 F CA 1.839 59.816 58.000 -0.038 0.000 1.249 23 F CB -1.047 38.023 39.000 0.117 0.000 0.995 23 F HN 0.189 nan 8.300 nan 0.000 0.480 24 S N -0.232 115.532 115.700 0.107 0.000 2.356 24 S HA -0.157 4.313 4.470 0.001 0.000 0.223 24 S C 2.278 176.846 174.600 -0.055 0.000 1.032 24 S CA 1.129 59.345 58.200 0.027 0.000 1.005 24 S CB -0.612 62.609 63.200 0.035 0.000 0.867 24 S HN 0.290 nan 8.310 nan 0.000 0.449 25 A N 1.153 123.921 122.820 -0.086 0.000 2.019 25 A HA 0.038 4.358 4.320 0.001 0.000 0.219 25 A C 2.208 179.679 177.584 -0.187 0.000 1.164 25 A CA 1.043 53.014 52.037 -0.111 0.000 0.644 25 A CB -0.359 18.585 19.000 -0.094 0.000 0.805 25 A HN 0.614 nan 8.150 nan 0.000 0.449 26 R N -1.838 118.453 120.500 -0.348 0.000 2.334 26 R HA 0.212 4.552 4.340 0.001 0.000 0.212 26 R C 1.140 177.224 176.300 -0.360 0.000 0.897 26 R CA 0.511 56.309 56.100 -0.502 0.000 1.056 26 R CB 0.128 29.779 30.300 -1.081 0.000 1.046 26 R HN 0.629 nan 8.270 nan 0.000 0.513 27 G N 1.414 110.086 108.800 -0.214 0.000 2.198 27 G HA2 -0.285 3.676 3.960 0.001 0.000 0.260 27 G HA3 -0.285 3.676 3.960 0.001 0.000 0.260 27 G C -0.284 174.665 174.900 0.083 0.000 1.025 27 G CA 0.029 45.104 45.100 -0.041 0.000 0.769 27 G HN 0.187 nan 8.290 nan 0.000 0.507 28 Y N 0.577 120.903 120.300 0.044 0.000 2.497 28 Y HA 0.245 4.795 4.550 0.000 0.000 0.334 28 Y C 1.103 177.107 175.900 0.173 0.000 1.199 28 Y CA -1.508 56.633 58.100 0.068 0.000 1.425 28 Y CB 0.418 38.864 38.460 -0.023 0.000 1.291 28 Y HN 0.332 nan 8.280 nan 0.000 0.562 29 N N 3.991 122.877 118.700 0.310 0.000 2.442 29 N HA 0.126 4.867 4.740 0.001 0.000 0.265 29 N C -1.180 174.466 175.510 0.227 0.000 1.138 29 N CA -0.037 53.140 53.050 0.212 0.000 0.956 29 N CB 0.214 38.778 38.487 0.129 0.000 1.067 29 N HN 0.610 nan 8.380 nan 0.000 0.474 30 I N 2.712 123.371 120.570 0.148 0.000 2.328 30 I HA 0.149 4.319 4.170 0.001 0.000 0.287 30 I C 1.435 177.563 176.117 0.018 0.000 1.012 30 I CA -0.596 60.724 61.300 0.034 0.000 1.195 30 I CB 1.624 39.565 38.000 -0.098 0.000 1.350 30 I HN 0.521 nan 8.210 nan 0.000 0.464 31 E N 3.488 123.700 120.200 0.019 0.000 2.112 31 E HA -0.040 4.310 4.350 0.001 0.000 0.190 31 E C 0.363 176.962 176.600 -0.002 0.000 0.979 31 E CA 0.720 57.130 56.400 0.017 0.000 0.814 31 E CB 0.518 30.234 29.700 0.026 0.000 0.762 31 E HN 0.762 nan 8.360 nan 0.000 0.460 32 S N -0.960 114.728 115.700 -0.021 0.000 2.578 32 S HA 0.546 5.017 4.470 0.001 0.000 0.272 32 S C -1.301 173.265 174.600 -0.057 0.000 1.145 32 S CA -1.022 57.159 58.200 -0.031 0.000 0.835 32 S CB 1.611 64.802 63.200 -0.014 0.000 1.104 32 S HN 0.089 nan 8.310 nan 0.000 0.458 33 L N 1.073 122.260 121.223 -0.059 0.000 2.565 33 L HA 0.778 5.118 4.340 0.001 0.000 0.261 33 L C -1.501 175.337 176.870 -0.055 0.000 0.932 33 L CA -0.049 54.745 54.840 -0.078 0.000 0.878 33 L CB 1.993 43.981 42.059 -0.119 0.000 1.333 33 L HN 0.877 nan 8.230 nan 0.000 0.409 34 S N 2.704 118.375 115.700 -0.049 0.000 2.538 34 S HA 0.820 5.290 4.470 0.001 0.000 0.288 34 S C -1.540 173.040 174.600 -0.033 0.000 1.108 34 S CA -0.465 57.715 58.200 -0.034 0.000 0.971 34 S CB 2.257 65.442 63.200 -0.024 0.000 1.041 34 S HN 0.546 nan 8.310 nan 0.000 0.483 35 V N 2.513 122.411 119.914 -0.027 0.000 2.817 35 V HA 0.951 5.071 4.120 0.001 0.000 0.303 35 V C -1.146 174.939 176.094 -0.015 0.000 1.151 35 V CA 0.062 62.348 62.300 -0.022 0.000 0.929 35 V CB 1.253 33.059 31.823 -0.027 0.000 1.030 35 V HN 1.239 nan 8.190 nan 0.000 0.427 36 A N 6.538 129.352 122.820 -0.011 0.000 2.586 36 A HA 0.958 5.278 4.320 0.001 0.000 0.291 36 A C -3.374 174.207 177.584 -0.005 0.000 1.062 36 A CA -1.170 50.862 52.037 -0.008 0.000 0.666 36 A CB 1.842 20.837 19.000 -0.007 0.000 1.281 36 A HN 0.650 nan 8.150 nan 0.000 0.421 37 P HA 0.305 nan 4.420 nan 0.000 0.269 37 P C 0.406 177.706 177.300 -0.000 0.000 1.209 37 P CA 0.306 63.405 63.100 -0.001 0.000 0.776 37 P CB 0.621 32.320 31.700 -0.001 0.000 0.876 38 T N -1.257 113.297 114.554 0.001 0.000 2.852 38 T HA 0.179 4.529 4.350 0.001 0.000 0.281 38 T C 1.159 175.860 174.700 0.002 0.000 0.993 38 T CA -0.328 61.774 62.100 0.002 0.000 0.933 38 T CB 0.206 69.076 68.868 0.003 0.000 1.187 38 T HN 0.202 nan 8.240 nan 0.000 0.559 39 E N 0.623 120.824 120.200 0.003 0.000 2.136 39 E HA -0.124 4.226 4.350 0.001 0.000 0.202 39 E C 0.599 177.201 176.600 0.002 0.000 1.019 39 E CA 1.689 58.091 56.400 0.002 0.000 0.819 39 E CB -0.377 29.324 29.700 0.003 0.000 0.739 39 E HN 0.759 nan 8.360 nan 0.000 0.458 40 D N 0.067 120.469 120.400 0.003 0.000 2.380 40 D HA 0.053 4.694 4.640 0.001 0.000 0.230 40 D C -1.900 174.402 176.300 0.002 0.000 1.154 40 D CA -2.632 51.370 54.000 0.003 0.000 0.859 40 D CB 1.041 41.843 40.800 0.003 0.000 1.045 40 D HN -0.110 nan 8.370 nan 0.000 0.495 41 P HA -0.034 nan 4.420 nan 0.000 0.242 41 P C 0.766 178.067 177.300 0.002 0.000 1.197 41 P CA 0.536 63.636 63.100 0.001 0.000 0.765 41 P CB -0.111 31.590 31.700 0.001 0.000 0.936 42 T N -3.533 111.023 114.554 0.002 0.000 3.107 42 T HA 0.241 4.591 4.350 0.001 0.000 0.249 42 T C 0.539 175.241 174.700 0.004 0.000 1.096 42 T CA -0.040 62.062 62.100 0.003 0.000 1.012 42 T CB -0.280 68.590 68.868 0.003 0.000 0.977 42 T HN -0.012 nan 8.240 nan 0.000 0.527 43 L N 1.073 122.298 121.223 0.003 0.000 2.385 43 L HA 0.577 4.918 4.340 0.001 0.000 0.273 43 L C -0.472 176.399 176.870 0.003 0.000 0.990 43 L CA -0.816 54.026 54.840 0.004 0.000 0.821 43 L CB 2.403 44.465 42.059 0.005 0.000 1.279 43 L HN -0.009 nan 8.230 nan 0.000 0.412 44 S N 2.002 117.703 115.700 0.003 0.000 2.525 44 S HA 0.584 5.055 4.470 0.001 0.000 0.290 44 S C -0.303 174.297 174.600 0.001 0.000 1.152 44 S CA -0.575 57.625 58.200 0.000 0.000 1.072 44 S CB 2.054 65.253 63.200 -0.001 0.000 1.027 44 S HN 0.536 nan 8.310 nan 0.000 0.500 48 L N 3.136 124.330 121.223 -0.048 0.000 2.381 48 L HA 0.821 5.161 4.340 0.001 0.000 0.274 48 L C -1.053 175.799 176.870 -0.029 0.000 0.988 48 L CA -0.804 53.994 54.840 -0.069 0.000 0.824 48 L CB 1.619 43.620 42.059 -0.096 0.000 1.263 48 L HN 0.524 nan 8.230 nan 0.000 0.410 49 V N 3.184 123.082 119.914 -0.027 0.000 2.357 49 V HA 0.552 4.672 4.120 0.001 0.000 0.284 49 V C -0.013 176.104 176.094 0.037 0.000 1.018 49 V CA -0.340 61.964 62.300 0.006 0.000 0.841 49 V CB 1.448 33.272 31.823 0.000 0.000 0.991 49 V HN 0.779 nan 8.190 nan 0.000 0.437 50 T N 4.216 118.816 114.554 0.077 0.000 2.900 50 T HA 0.541 4.891 4.350 0.001 0.000 0.295 50 T C -0.756 174.004 174.700 0.099 0.000 1.044 50 T CA -0.609 61.551 62.100 0.100 0.000 0.995 50 T CB 1.320 70.270 68.868 0.138 0.000 1.072 50 T HN 0.742 nan 8.240 nan 0.000 0.473 51 N N 1.205 119.954 118.700 0.081 0.000 2.392 51 N HA 0.760 5.500 4.740 0.001 0.000 0.283 51 N C -0.305 175.235 175.510 0.050 0.000 1.003 51 N CA -0.470 52.628 53.050 0.080 0.000 0.892 51 N CB 1.976 40.502 38.487 0.065 0.000 1.193 51 N HN 0.920 nan 8.380 nan 0.000 0.487 52 G N 1.024 109.856 108.800 0.054 0.000 2.451 52 G HA2 0.343 4.303 3.960 0.001 0.000 0.292 52 G HA3 0.343 4.303 3.960 0.001 0.000 0.292 52 G C -3.059 171.851 174.900 0.017 0.000 1.427 52 G CA -0.845 44.260 45.100 0.009 0.000 0.792 52 G HN 0.326 nan 8.290 nan 0.000 0.498 53 P HA 0.192 nan 4.420 nan 0.000 0.268 53 P C 0.225 177.495 177.300 -0.049 0.000 1.204 53 P CA -0.082 63.017 63.100 -0.001 0.000 0.768 53 P CB 1.171 32.866 31.700 -0.008 0.000 0.842 54 D N 2.534 122.927 120.400 -0.012 0.000 2.244 54 D HA -0.274 4.367 4.640 0.001 0.000 0.197 54 D C 2.010 178.241 176.300 -0.114 0.000 1.006 54 D CA 2.344 56.306 54.000 -0.064 0.000 0.888 54 D CB -0.083 40.734 40.800 0.029 0.000 0.912 54 D HN 0.623 nan 8.370 nan 0.000 0.452 55 E N 0.214 120.368 120.200 -0.076 0.000 2.017 55 E HA -0.156 4.195 4.350 0.001 0.000 0.193 55 E C 2.210 178.744 176.600 -0.111 0.000 0.997 55 E CA 1.363 57.718 56.400 -0.075 0.000 0.804 55 E CB -1.028 nan 29.700 nan 0.000 0.757 55 E HN 0.445 nan 8.360 nan 0.000 0.448 56 I N 0.281 120.777 120.570 -0.123 0.000 2.493 56 I HA -0.143 4.027 4.170 0.001 0.000 0.254 56 I C 2.293 178.248 176.117 -0.270 0.000 1.160 56 I CA 0.924 62.123 61.300 -0.169 0.000 1.445 56 I CB 0.271 38.188 38.000 -0.138 0.000 1.086 56 I HN 0.209 nan 8.210 nan 0.000 0.433 57 V N 0.791 120.535 119.914 -0.283 0.000 2.488 57 V HA -0.137 3.983 4.120 0.001 0.000 0.246 57 V C 2.906 178.828 176.094 -0.287 0.000 1.046 57 V CA 1.857 63.939 62.300 -0.363 0.000 1.053 57 V CB -1.723 29.741 31.823 -0.598 0.000 0.679 57 V HN 0.590 nan 8.190 nan 0.000 0.458 58 E N 0.249 120.318 120.200 -0.218 0.000 2.160 58 E HA -0.285 4.065 4.350 0.001 0.000 0.195 58 E C 2.160 178.679 176.600 -0.134 0.000 0.991 58 E CA 2.064 58.379 56.400 -0.142 0.000 0.810 58 E CB -0.879 28.762 29.700 -0.097 0.000 0.742 58 E HN 0.785 nan 8.360 nan 0.000 0.466 59 Q N -0.301 119.401 119.800 -0.162 0.000 2.096 59 Q HA 0.120 4.461 4.340 0.001 0.000 0.197 59 Q C 2.640 178.527 176.000 -0.189 0.000 0.964 59 Q CA 1.386 57.104 55.803 -0.141 0.000 0.838 59 Q CB -0.788 27.881 28.738 -0.114 0.000 0.906 59 Q HN 0.685 nan 8.270 nan 0.000 0.444 60 I N 1.881 122.243 120.570 -0.347 0.000 2.208 60 I HA -0.261 3.909 4.170 0.001 0.000 0.245 60 I C 3.089 179.078 176.117 -0.213 0.000 1.097 60 I CA 2.240 63.265 61.300 -0.458 0.000 1.363 60 I CB -1.345 36.264 38.000 -0.652 0.000 1.051 60 I HN 0.905 nan 8.210 nan 0.000 0.413 61 T N -2.118 112.347 114.554 -0.148 0.000 2.915 61 T HA -0.209 4.142 4.350 0.001 0.000 0.269 61 T C 2.006 176.678 174.700 -0.047 0.000 1.071 61 T CA 1.085 63.145 62.100 -0.067 0.000 1.132 61 T CB -0.381 68.455 68.868 -0.054 0.000 0.878 61 T HN 0.364 nan 8.240 nan 0.000 0.479 62 K N 0.723 121.087 120.400 -0.060 0.000 2.026 62 K HA -0.111 4.209 4.320 0.001 0.000 0.208 62 K C 2.531 179.119 176.600 -0.020 0.000 1.048 62 K CA 1.476 57.741 56.287 -0.036 0.000 0.929 62 K CB -0.161 32.316 32.500 -0.039 0.000 0.713 62 K HN 0.507 nan 8.250 nan 0.000 0.439 63 Q N 0.260 120.047 119.800 -0.021 0.000 2.137 63 Q HA -0.048 4.292 4.340 0.001 0.000 0.198 63 Q C 2.382 178.389 176.000 0.012 0.000 0.960 63 Q CA 0.731 56.533 55.803 -0.001 0.000 0.847 63 Q CB -0.278 28.470 28.738 0.017 0.000 0.915 63 Q HN 0.302 nan 8.270 nan 0.000 0.448 64 L N 1.283 122.515 121.223 0.015 0.000 2.093 64 L HA -0.168 4.173 4.340 0.001 0.000 0.208 64 L C 2.158 179.051 176.870 0.039 0.000 1.085 64 L CA 0.847 55.719 54.840 0.053 0.000 0.755 64 L CB -0.435 41.678 42.059 0.089 0.000 0.904 64 L HN 0.226 nan 8.230 nan 0.000 0.435 65 N N 0.224 118.937 118.700 0.020 0.000 2.104 65 N HA -0.202 4.538 4.740 0.001 0.000 0.190 65 N C 1.738 177.257 175.510 0.014 0.000 1.024 65 N CA 1.212 54.271 53.050 0.015 0.000 0.853 65 N CB -0.149 38.342 38.487 0.007 0.000 1.008 65 N HN 0.349 nan 8.380 nan 0.000 0.424 66 K N 0.818 121.225 120.400 0.011 0.000 2.173 66 K HA -0.077 4.243 4.320 0.001 0.000 0.207 66 K C 0.528 177.137 176.600 0.015 0.000 1.046 66 K CA 0.452 56.745 56.287 0.010 0.000 0.929 66 K CB -0.217 32.287 32.500 0.006 0.000 0.720 66 K HN 0.206 nan 8.250 nan 0.000 0.453 67 L N 1.867 123.104 121.223 0.023 0.000 2.534 67 L HA -0.078 4.263 4.340 0.001 0.000 0.271 67 L C 1.679 178.563 176.870 0.023 0.000 1.178 67 L CA -0.483 54.374 54.840 0.027 0.000 0.907 67 L CB 0.587 42.672 42.059 0.043 0.000 1.164 67 L HN 0.004 nan 8.230 nan 0.000 0.482 68 I N 0.556 121.137 120.570 0.018 0.000 2.394 68 I HA -0.157 4.013 4.170 0.001 0.000 0.251 68 I C 1.949 178.076 176.117 0.016 0.000 1.136 68 I CA 0.999 62.308 61.300 0.015 0.000 1.425 68 I CB -1.159 36.848 38.000 0.012 0.000 1.079 68 I HN 0.751 nan 8.210 nan 0.000 0.425 69 E N 0.182 120.393 120.200 0.019 0.000 2.435 69 E HA 0.063 4.414 4.350 0.001 0.000 0.195 69 E C 0.528 177.141 176.600 0.022 0.000 1.029 69 E CA 0.153 56.564 56.400 0.019 0.000 0.865 69 E CB 0.261 29.973 29.700 0.020 0.000 0.833 69 E HN 0.488 nan 8.360 nan 0.000 0.510 70 V N 1.907 121.836 119.914 0.026 0.000 2.406 70 V HA 0.024 4.145 4.120 0.001 0.000 0.272 70 V C 0.911 177.018 176.094 0.022 0.000 1.043 70 V CA -0.147 62.170 62.300 0.028 0.000 0.915 70 V CB 1.368 33.215 31.823 0.040 0.000 0.988 70 V HN 0.095 nan 8.190 nan 0.000 0.466 71 V N 1.224 121.149 119.914 0.018 0.000 3.604 71 V HA 0.528 4.649 4.120 0.001 0.000 0.277 71 V C 0.396 176.498 176.094 0.013 0.000 1.399 71 V CA 0.249 62.558 62.300 0.014 0.000 1.034 71 V CB 0.107 31.936 31.823 0.012 0.000 0.824 71 V HN 0.630 nan 8.190 nan 0.000 0.439 72 K N 0.961 121.370 120.400 0.015 0.000 2.543 72 K HA 0.707 5.027 4.320 0.001 0.000 0.255 72 K C -1.850 174.759 176.600 0.016 0.000 0.934 72 K CA -0.205 56.090 56.287 0.013 0.000 0.810 72 K CB 3.117 35.624 32.500 0.011 0.000 1.315 72 K HN 0.319 nan 8.250 nan 0.000 0.433 73 L N 1.390 122.622 121.223 0.015 0.000 2.466 73 L HA 0.705 5.045 4.340 0.001 0.000 0.258 73 L C -1.561 175.316 176.870 0.012 0.000 0.973 73 L CA -0.844 54.006 54.840 0.016 0.000 0.826 73 L CB 2.130 44.202 42.059 0.022 0.000 1.372 73 L HN 0.558 nan 8.230 nan 0.000 0.409 74 I N 2.054 122.629 120.570 0.010 0.000 2.827 74 I HA 0.416 4.586 4.170 0.001 0.000 0.298 74 I C -1.424 174.695 176.117 0.003 0.000 1.235 74 I CA -0.563 60.741 61.300 0.007 0.000 1.021 74 I CB 2.092 40.096 38.000 0.005 0.000 1.259 74 I HN 0.850 nan 8.210 nan 0.000 0.427 75 D N 4.999 125.405 120.400 0.010 0.000 2.374 75 D HA 0.133 4.773 4.640 0.001 0.000 0.240 75 D C 0.946 177.231 176.300 -0.025 0.000 1.229 75 D CA -0.089 53.921 54.000 0.017 0.000 0.895 75 D CB 1.134 41.978 40.800 0.073 0.000 1.046 75 D HN 0.560 nan 8.370 nan 0.000 0.498 76 L N 3.746 124.916 121.223 -0.087 0.000 2.079 76 L HA -0.200 4.140 4.340 0.001 0.000 0.210 76 L C 2.230 178.950 176.870 -0.252 0.000 1.081 76 L CA 1.694 56.439 54.840 -0.158 0.000 0.752 76 L CB -0.432 41.478 42.059 -0.247 0.000 0.896 76 L HN 0.458 nan 8.230 nan 0.000 0.433 77 S N -2.307 113.200 115.700 -0.322 0.000 2.603 77 S HA -0.039 4.432 4.470 0.001 0.000 0.229 77 S C 1.711 176.295 174.600 -0.027 0.000 0.972 77 S CA 0.531 58.550 58.200 -0.302 0.000 0.935 77 S CB -0.629 62.372 63.200 -0.332 0.000 0.769 77 S HN 0.579 nan 8.310 nan 0.000 0.536 78 S N -0.517 115.186 115.700 0.004 0.000 2.524 78 S HA 0.296 4.766 4.470 0.001 0.000 0.216 78 S C 0.316 174.955 174.600 0.066 0.000 0.987 78 S CA -0.270 57.956 58.200 0.043 0.000 0.909 78 S CB 0.142 63.369 63.200 0.044 0.000 0.781 78 S HN 0.423 nan 8.310 nan 0.000 0.521 79 E N 0.391 120.650 120.200 0.098 0.000 2.447 79 E HA 0.667 5.018 4.350 0.001 0.000 0.258 79 E C -0.013 176.687 176.600 0.167 0.000 0.916 79 E CA -0.465 55.994 56.400 0.098 0.000 0.846 79 E CB 0.709 30.452 29.700 0.072 0.000 1.517 79 E HN 0.241 nan 8.360 nan 0.000 0.418 80 G N -0.072 108.793 108.800 0.109 0.000 2.398 80 G HA2 0.418 4.378 3.960 0.001 0.000 0.246 80 G HA3 0.418 4.378 3.960 0.001 0.000 0.246 80 G C -1.140 173.853 174.900 0.156 0.000 1.289 80 G CA 0.451 45.594 45.100 0.073 0.000 0.869 80 G HN 0.404 nan 8.290 nan 0.000 0.543 81 Y N -0.565 119.733 120.300 -0.004 0.000 2.609 81 Y HA 0.660 5.211 4.550 0.001 0.000 0.336 81 Y C -0.731 175.167 175.900 -0.003 0.000 1.129 81 Y CA -1.795 56.303 58.100 -0.003 0.000 1.040 81 Y CB 1.172 39.631 38.460 -0.003 0.000 1.310 81 Y HN 0.767 nan 8.280 nan 0.000 0.460 82 V N 0.011 120.012 119.914 0.145 0.000 2.715 82 V HA 0.963 5.084 4.120 0.001 0.000 0.310 82 V C -1.140 175.083 176.094 0.215 0.000 1.054 82 V CA -0.783 61.566 62.300 0.080 0.000 0.928 82 V CB 1.323 33.163 31.823 0.028 0.000 1.007 82 V HN 1.031 nan 8.190 nan 0.000 0.437 83 E N 2.807 123.105 120.200 0.164 0.000 2.331 83 E HA 0.827 5.177 4.350 0.001 0.000 0.275 83 E C -1.163 175.488 176.600 0.084 0.000 0.895 83 E CA -0.920 55.573 56.400 0.156 0.000 0.753 83 E CB 2.351 32.193 29.700 0.236 0.000 1.216 83 E HN 0.588 nan 8.360 nan 0.000 0.434 84 R N 1.284 121.819 120.500 0.058 0.000 2.740 84 R HA 0.596 4.937 4.340 0.001 0.000 0.273 84 R C -1.148 175.168 176.300 0.027 0.000 0.998 84 R CA -0.862 55.260 56.100 0.037 0.000 0.900 84 R CB 2.039 32.354 30.300 0.025 0.000 1.223 84 R HN 0.903 nan 8.270 nan 0.000 0.466 85 E N 1.242 121.453 120.200 0.018 0.000 2.367 85 E HA 0.471 4.822 4.350 0.001 0.000 0.273 85 E C -1.318 175.277 176.600 -0.009 0.000 0.903 85 E CA -0.733 55.670 56.400 0.006 0.000 0.764 85 E CB 2.272 31.978 29.700 0.009 0.000 1.252 85 E HN 0.345 nan 8.360 nan 0.000 0.446 89 V N 2.239 122.123 119.914 -0.051 0.000 2.357 89 V HA 0.372 4.493 4.120 0.001 0.000 0.284 89 V C 0.112 176.235 176.094 0.048 0.000 1.018 89 V CA -0.628 61.681 62.300 0.014 0.000 0.841 89 V CB 1.778 33.642 31.823 0.067 0.000 0.991 89 V HN 0.634 nan 8.190 nan 0.000 0.437 90 K N 4.947 125.377 120.400 0.050 0.000 2.262 90 K HA 0.627 4.947 4.320 0.001 0.000 0.282 90 K C -0.682 175.958 176.600 0.067 0.000 1.066 90 K CA -0.418 55.905 56.287 0.059 0.000 0.901 90 K CB 1.354 33.877 32.500 0.038 0.000 1.089 90 K HN 0.655 nan 8.250 nan 0.000 0.476 91 V N 1.523 121.491 119.914 0.089 0.000 2.628 91 V HA 0.560 4.680 4.120 0.001 0.000 0.306 91 V C -0.497 175.611 176.094 0.022 0.000 1.045 91 V CA -1.284 61.058 62.300 0.071 0.000 0.905 91 V CB 1.434 33.325 31.823 0.115 0.000 0.997 91 V HN 0.752 nan 8.190 nan 0.000 0.436 92 R N 3.228 123.726 120.500 -0.004 0.000 2.351 92 R HA 0.641 4.981 4.340 0.001 0.000 0.318 92 R C -0.097 176.161 176.300 -0.070 0.000 1.055 92 R CA 0.661 56.738 56.100 -0.039 0.000 0.968 92 R CB 0.164 30.447 30.300 -0.028 0.000 0.974 92 R HN 1.269 nan 8.270 nan 0.000 0.439 93 A N 4.944 127.675 122.820 -0.148 0.000 2.646 93 A HA 0.521 4.841 4.320 0.001 0.000 0.312 93 A C -1.365 176.086 177.584 -0.223 0.000 1.245 93 A CA -0.660 51.243 52.037 -0.223 0.000 0.755 93 A CB 0.845 19.556 19.000 -0.482 0.000 1.132 93 A HN 0.455 nan 8.150 nan 0.000 0.458 94 V N 1.651 121.491 119.914 -0.123 0.000 2.769 94 V HA 0.823 4.944 4.120 0.001 0.000 0.312 94 V C 1.240 177.298 176.094 -0.059 0.000 1.061 94 V CA 0.518 62.765 62.300 -0.088 0.000 0.931 94 V CB 1.170 32.956 31.823 -0.061 0.000 1.010 94 V HN 1.904 nan 8.190 nan 0.000 0.433 95 G N 3.665 112.439 108.800 -0.044 0.000 2.651 95 G HA2 -0.362 3.599 3.960 0.001 0.000 0.315 95 G HA3 -0.362 3.599 3.960 0.001 0.000 0.315 95 G C 1.077 175.971 174.900 -0.011 0.000 1.258 95 G CA 1.324 46.411 45.100 -0.022 0.000 1.002 95 G HN 1.351 nan 8.290 nan 0.000 0.551 96 K N 0.229 120.627 120.400 -0.003 0.000 2.362 96 K HA 0.058 4.379 4.320 0.001 0.000 0.200 96 K C 1.874 178.484 176.600 0.017 0.000 1.046 96 K CA 2.096 58.388 56.287 0.009 0.000 0.952 96 K CB -0.556 31.949 32.500 0.007 0.000 0.753 96 K HN 0.571 nan 8.250 nan 0.000 0.466 97 D N 1.097 121.500 120.400 0.004 0.000 2.312 97 D HA 0.018 4.658 4.640 0.001 0.000 0.211 97 D C 1.983 178.312 176.300 0.048 0.000 0.964 97 D CA 0.723 54.731 54.000 0.015 0.000 0.877 97 D CB -0.154 40.641 40.800 -0.010 0.000 0.924 97 D HN 0.444 nan 8.370 nan 0.000 0.515 98 R N 0.768 121.286 120.500 0.031 0.000 2.070 98 R HA -0.106 4.235 4.340 0.001 0.000 0.233 98 R C 2.221 178.661 176.300 0.233 0.000 1.137 98 R CA 1.093 57.261 56.100 0.113 0.000 0.945 98 R CB -0.188 30.129 30.300 0.028 0.000 0.845 98 R HN 0.242 nan 8.270 nan 0.000 0.430 99 E N 1.100 121.378 120.200 0.130 0.000 2.085 99 E HA -0.205 4.146 4.350 0.001 0.000 0.194 99 E C 0.644 177.305 176.600 0.102 0.000 0.994 99 E CA 0.951 57.415 56.400 0.106 0.000 0.801 99 E CB 0.097 29.837 29.700 0.066 0.000 0.743 99 E HN 0.099 nan 8.360 nan 0.000 0.453 103 R N 1.066 121.616 120.500 0.083 0.000 2.083 103 R HA 0.017 4.357 4.340 0.001 0.000 0.237 103 R C 2.085 178.467 176.300 0.137 0.000 1.137 103 R CA 2.023 58.175 56.100 0.086 0.000 0.951 103 R CB -0.513 29.830 30.300 0.072 0.000 0.851 103 R HN 0.161 nan 8.270 nan 0.000 0.434 104 L N 0.114 121.438 121.223 0.168 0.000 1.989 104 L HA -0.244 4.096 4.340 0.001 0.000 0.211 104 L C 2.739 179.850 176.870 0.402 0.000 1.071 104 L CA 1.487 56.500 54.840 0.288 0.000 0.749 104 L CB -0.712 41.444 42.059 0.162 0.000 0.890 104 L HN 0.283 nan 8.230 nan 0.000 0.431 105 A N 0.117 123.109 122.820 0.287 0.000 1.884 105 A HA -0.310 4.010 4.320 0.001 0.000 0.219 105 A C 1.939 179.615 177.584 0.152 0.000 1.197 105 A CA 2.414 54.559 52.037 0.179 0.000 0.637 105 A CB -0.800 18.228 19.000 0.046 0.000 0.827 105 A HN 0.439 nan 8.150 nan 0.000 0.450 106 D N -0.169 120.297 120.400 0.110 0.000 2.104 106 D HA -0.138 4.502 4.640 0.001 0.000 0.194 106 D C 1.859 178.215 176.300 0.094 0.000 0.994 106 D CA 1.400 55.446 54.000 0.078 0.000 0.830 106 D CB -0.455 40.374 40.800 0.047 0.000 0.959 106 D HN 0.547 nan 8.370 nan 0.000 0.452 107 I N -0.252 120.398 120.570 0.135 0.000 2.208 107 I HA -0.253 3.918 4.170 0.001 0.000 0.245 107 I C 1.539 177.643 176.117 -0.022 0.000 1.097 107 I CA 0.926 62.259 61.300 0.055 0.000 1.363 107 I CB -0.149 37.897 38.000 0.076 0.000 1.051 107 I HN -0.111 nan 8.210 nan 0.000 0.413 108 F N 0.774 120.774 119.950 0.082 0.000 2.731 108 F HA 0.194 4.722 4.527 0.000 0.000 0.304 108 F C 0.948 176.758 175.800 0.017 0.000 1.133 108 F CA 0.001 58.044 58.000 0.073 0.000 1.380 108 F CB -0.311 38.777 39.000 0.146 0.000 1.079 108 F HN -0.076 nan 8.300 nan 0.000 0.550 109 R N -0.179 120.394 120.500 0.123 0.000 3.627 109 R HA -0.189 4.151 4.340 0.001 0.000 0.281 109 R C 0.891 177.217 176.300 0.044 0.000 1.140 109 R CA 0.263 56.399 56.100 0.060 0.000 0.761 109 R CB -2.158 28.158 30.300 0.027 0.000 1.181 109 R HN 0.463 nan 8.270 nan 0.000 0.472 110 G N -0.090 108.739 108.800 0.049 0.000 2.535 110 G HA2 0.408 4.368 3.960 0.001 0.000 0.282 110 G HA3 0.408 4.368 3.960 0.001 0.000 0.282 110 G C -0.198 174.682 174.900 -0.034 0.000 1.350 110 G CA -0.519 44.565 45.100 -0.026 0.000 1.039 110 G HN 0.211 nan 8.290 nan 0.000 0.509 111 N N -1.045 117.617 118.700 -0.063 0.000 2.324 111 N HA 0.252 4.992 4.740 0.001 0.000 0.285 111 N C -1.251 174.207 175.510 -0.087 0.000 1.076 111 N CA -0.429 52.582 53.050 -0.066 0.000 0.864 111 N CB 2.635 41.091 38.487 -0.052 0.000 1.632 111 N HN 0.250 nan 8.380 nan 0.000 0.478 112 I N 2.345 122.845 120.570 -0.116 0.000 2.395 112 I HA 0.209 4.379 4.170 0.001 0.000 0.289 112 I C 1.523 177.594 176.117 -0.076 0.000 1.023 112 I CA -0.153 61.065 61.300 -0.138 0.000 1.350 112 I CB 0.704 38.518 38.000 -0.310 0.000 1.409 112 I HN 0.595 nan 8.210 nan 0.000 0.507 113 I N 0.679 121.227 120.570 -0.036 0.000 4.147 113 I HA 0.501 4.672 4.170 0.001 0.000 0.329 113 I C -0.498 175.624 176.117 0.009 0.000 1.424 113 I CA -0.044 61.246 61.300 -0.017 0.000 1.127 113 I CB 0.595 38.584 38.000 -0.020 0.000 1.128 113 I HN 0.364 nan 8.210 nan 0.000 0.417 114 D N 1.407 121.829 120.400 0.036 0.000 2.931 114 D HA 0.474 5.115 4.640 0.001 0.000 0.215 114 D C -1.471 174.902 176.300 0.123 0.000 1.297 114 D CA -0.257 53.779 54.000 0.060 0.000 0.892 114 D CB 3.227 44.057 40.800 0.049 0.000 1.642 114 D HN 0.001 nan 8.370 nan 0.000 0.560 115 V N 3.237 123.226 119.914 0.125 0.000 2.623 115 V HA 0.891 5.012 4.120 0.001 0.000 0.304 115 V C -0.641 175.515 176.094 0.103 0.000 1.054 115 V CA 0.198 62.618 62.300 0.200 0.000 0.882 115 V CB 1.542 33.524 31.823 0.264 0.000 1.002 115 V HN 0.751 nan 8.190 nan 0.000 0.424 116 T N 2.303 116.893 114.554 0.059 0.000 2.807 116 T HA 0.436 4.787 4.350 0.001 0.000 0.277 116 T C 0.722 175.406 174.700 -0.027 0.000 1.006 116 T CA -0.449 61.660 62.100 0.015 0.000 1.006 116 T CB 1.414 70.281 68.868 -0.002 0.000 1.274 116 T HN 0.515 nan 8.240 nan 0.000 0.569 117 N N 0.333 119.015 118.700 -0.030 0.000 2.430 117 N HA -0.031 4.709 4.740 0.001 0.000 0.186 117 N C 0.898 176.351 175.510 -0.096 0.000 1.032 117 N CA 1.030 54.050 53.050 -0.049 0.000 0.893 117 N CB -0.192 38.278 38.487 -0.029 0.000 0.957 117 N HN 0.690 nan 8.380 nan 0.000 0.442 118 E N -1.091 119.045 120.200 -0.106 0.000 2.641 118 E HA 0.206 4.556 4.350 0.001 0.000 0.224 118 E C -0.668 175.837 176.600 -0.158 0.000 0.951 118 E CA -0.175 56.152 56.400 -0.122 0.000 1.102 118 E CB 0.658 30.316 29.700 -0.071 0.000 1.091 118 E HN 0.209 nan 8.360 nan 0.000 0.507 119 L N -2.896 118.222 121.223 -0.176 0.000 2.469 119 L HA 0.679 5.019 4.340 0.001 0.000 0.256 119 L C -1.507 175.293 176.870 -0.116 0.000 1.006 119 L CA -1.229 53.521 54.840 -0.150 0.000 0.832 119 L CB 0.966 43.001 42.059 -0.039 0.000 1.421 119 L HN -0.288 nan 8.230 nan 0.000 0.410 120 Y N -0.853 119.459 120.300 0.019 0.000 2.477 120 Y HA 0.775 5.325 4.550 0.000 0.000 0.347 120 Y C -0.260 175.651 175.900 0.018 0.000 0.981 120 Y CA -1.187 56.926 58.100 0.020 0.000 1.033 120 Y CB 2.721 41.199 38.460 0.031 0.000 1.245 120 Y HN 0.690 nan 8.280 nan 0.000 0.455 121 T N 4.695 119.353 114.554 0.173 0.000 2.770 121 T HA 0.605 4.955 4.350 0.001 0.000 0.283 121 T C -0.246 174.478 174.700 0.041 0.000 0.988 121 T CA -0.392 61.760 62.100 0.086 0.000 0.957 121 T CB 0.097 68.994 68.868 0.048 0.000 0.930 121 T HN 0.321 nan 8.240 nan 0.000 0.443 122 I N 3.004 123.582 120.570 0.015 0.000 2.359 122 I HA 0.329 4.500 4.170 0.001 0.000 0.294 122 I C 0.548 176.592 176.117 -0.121 0.000 0.987 122 I CA -0.763 60.501 61.300 -0.060 0.000 1.225 122 I CB 1.272 39.233 38.000 -0.064 0.000 1.366 122 I HN 0.486 nan 8.210 nan 0.000 0.466 123 E N 7.501 127.630 120.200 -0.118 0.000 2.227 123 E HA 0.420 4.770 4.350 0.001 0.000 0.282 123 E C -1.865 174.632 176.600 -0.171 0.000 1.015 123 E CA -0.597 55.728 56.400 -0.125 0.000 0.823 123 E CB 1.825 31.478 29.700 -0.078 0.000 1.081 123 E HN 0.435 nan 8.360 nan 0.000 0.396 124 L N 3.433 124.535 121.223 -0.201 0.000 2.445 124 L HA 0.500 4.840 4.340 0.001 0.000 0.262 124 L C -1.217 175.574 176.870 -0.132 0.000 0.974 124 L CA -0.215 54.489 54.840 -0.227 0.000 0.822 124 L CB 2.524 44.286 42.059 -0.495 0.000 1.339 124 L HN 0.490 nan 8.230 nan 0.000 0.409 125 T N 2.859 117.372 114.554 -0.070 0.000 2.886 125 T HA 0.937 5.287 4.350 0.001 0.000 0.292 125 T C -0.520 174.187 174.700 0.012 0.000 1.012 125 T CA -0.021 62.063 62.100 -0.027 0.000 0.982 125 T CB 1.676 70.532 68.868 -0.019 0.000 1.018 125 T HN 1.104 nan 8.240 nan 0.000 0.451 126 G N 1.297 110.110 108.800 0.021 0.000 2.317 126 G HA2 0.449 4.410 3.960 0.001 0.000 0.293 126 G HA3 0.449 4.410 3.960 0.001 0.000 0.293 126 G C -0.341 174.586 174.900 0.045 0.000 1.287 126 G CA -0.199 44.927 45.100 0.044 0.000 0.850 126 G HN 0.891 nan 8.290 nan 0.000 0.515 127 T N -1.474 113.111 114.554 0.052 0.000 2.856 127 T HA 0.347 4.697 4.350 0.001 0.000 0.306 127 T C 1.688 176.427 174.700 0.065 0.000 1.062 127 T CA 0.936 63.069 62.100 0.056 0.000 1.083 127 T CB 1.419 70.314 68.868 0.045 0.000 0.984 127 T HN 1.192 nan 8.240 nan 0.000 0.542 128 R N 1.623 122.162 120.500 0.064 0.000 2.191 128 R HA -0.218 4.123 4.340 0.001 0.000 0.248 128 R C 3.026 179.369 176.300 0.072 0.000 1.127 128 R CA 2.755 58.892 56.100 0.062 0.000 0.943 128 R CB -1.897 28.439 30.300 0.060 0.000 0.891 128 R HN 1.058 nan 8.270 nan 0.000 0.439 129 S N -0.342 115.402 115.700 0.073 0.000 2.423 129 S HA -0.105 4.365 4.470 0.001 0.000 0.231 129 S C 2.010 176.687 174.600 0.127 0.000 1.014 129 S CA 1.487 59.737 58.200 0.083 0.000 0.965 129 S CB -0.305 62.934 63.200 0.064 0.000 0.785 129 S HN 0.509 nan 8.310 nan 0.000 0.495 130 K N 1.242 121.725 120.400 0.138 0.000 2.001 130 K HA 0.113 4.433 4.320 0.001 0.000 0.208 130 K C 1.866 178.630 176.600 0.273 0.000 1.048 130 K CA 1.130 57.557 56.287 0.233 0.000 0.932 130 K CB -0.822 31.788 32.500 0.183 0.000 0.715 130 K HN 0.281 nan 8.250 nan 0.000 0.437 131 L N 1.483 122.794 121.223 0.146 0.000 2.017 131 L HA -0.154 4.186 4.340 0.001 0.000 0.208 131 L C 1.777 178.709 176.870 0.104 0.000 1.073 131 L CA 1.867 56.758 54.840 0.084 0.000 0.745 131 L CB -0.972 41.106 42.059 0.033 0.000 0.894 131 L HN 0.257 nan 8.230 nan 0.000 0.432 132 D N -0.558 119.899 120.400 0.095 0.000 2.133 132 D HA -0.182 4.459 4.640 0.001 0.000 0.195 132 D C 2.163 178.519 176.300 0.092 0.000 0.997 132 D CA 1.464 55.513 54.000 0.081 0.000 0.840 132 D CB -0.512 40.330 40.800 0.070 0.000 0.947 132 D HN 0.404 nan 8.370 nan 0.000 0.452 133 G N -0.338 108.558 108.800 0.159 0.000 2.408 133 G HA2 -0.265 3.695 3.960 0.001 0.000 0.217 133 G HA3 -0.265 3.695 3.960 0.001 0.000 0.217 133 G C 1.508 176.471 174.900 0.105 0.000 1.150 133 G CA 0.357 45.589 45.100 0.219 0.000 0.776 133 G HN 0.293 nan 8.290 nan 0.000 0.542 134 F N 1.270 121.013 119.950 -0.344 0.000 2.102 134 F HA -0.003 4.524 4.527 0.001 0.000 0.298 134 F C 2.395 177.996 175.800 -0.332 0.000 1.105 134 F CA 1.284 58.787 58.000 -0.829 0.000 1.239 134 F CB -0.095 38.330 39.000 -0.959 0.000 0.991 134 F HN 0.038 nan 8.300 nan 0.000 0.474 135 L N -0.457 120.747 121.223 -0.031 0.000 2.201 135 L HA -0.198 4.142 4.340 0.001 0.000 0.212 135 L C 2.531 179.332 176.870 -0.115 0.000 1.105 135 L CA 0.970 55.772 54.840 -0.064 0.000 0.775 135 L CB -1.158 40.927 42.059 0.043 0.000 0.913 135 L HN 0.068 nan 8.230 nan 0.000 0.440 136 Q N -0.351 119.405 119.800 -0.074 0.000 2.170 136 Q HA -0.137 4.203 4.340 0.001 0.000 0.203 136 Q C 2.400 178.339 176.000 -0.101 0.000 0.976 136 Q CA 1.406 57.178 55.803 -0.052 0.000 0.858 136 Q CB -0.386 28.352 28.738 0.000 0.000 0.907 136 Q HN 0.738 nan 8.270 nan 0.000 0.433 137 A N 0.078 122.784 122.820 -0.190 0.000 1.984 137 A HA 0.184 4.504 4.320 0.001 0.000 0.214 137 A C 1.339 178.776 177.584 -0.246 0.000 1.173 137 A CA 0.671 52.595 52.037 -0.188 0.000 0.673 137 A CB -0.147 18.762 19.000 -0.151 0.000 0.830 137 A HN 0.424 nan 8.150 nan 0.000 0.453 138 V N -1.014 118.673 119.914 -0.378 0.000 2.953 138 V HA 0.366 4.486 4.120 0.001 0.000 0.304 138 V C -0.627 175.376 176.094 -0.150 0.000 1.073 138 V CA -1.287 60.846 62.300 -0.279 0.000 1.064 138 V CB 0.399 32.024 31.823 -0.331 0.000 1.047 138 V HN 0.210 nan 8.190 nan 0.000 0.478 139 D N 1.298 121.641 120.400 -0.096 0.000 2.424 139 D HA 0.191 4.831 4.640 0.001 0.000 0.244 139 D C 1.114 177.385 176.300 -0.049 0.000 1.134 139 D CA 0.089 54.053 54.000 -0.059 0.000 0.881 139 D CB 1.014 41.790 40.800 -0.040 0.000 1.191 139 D HN 0.934 nan 8.370 nan 0.000 0.445 140 C N 0.909 120.188 119.300 -0.036 0.000 2.456 140 C HA -0.049 4.412 4.460 0.001 0.000 0.279 140 C C 1.462 176.444 174.990 -0.013 0.000 1.427 140 C CA -0.326 58.678 59.018 -0.022 0.000 1.778 140 C CB -1.301 26.429 27.740 -0.016 0.000 1.842 140 C HN 0.610 nan 8.230 nan 0.000 0.531 141 N N 1.440 120.131 118.700 -0.015 0.000 2.521 141 N HA 0.071 4.811 4.740 0.001 0.000 0.188 141 N C 1.051 176.555 175.510 -0.010 0.000 1.146 141 N CA 0.525 53.569 53.050 -0.010 0.000 0.893 141 N CB -0.618 37.862 38.487 -0.011 0.000 0.975 141 N HN 0.555 nan 8.380 nan 0.000 0.451 142 L N -0.385 120.832 121.223 -0.011 0.000 2.590 142 L HA 0.349 4.690 4.340 0.001 0.000 0.227 142 L C 0.344 177.218 176.870 0.007 0.000 1.099 142 L CA -0.164 54.672 54.840 -0.006 0.000 0.872 142 L CB 0.173 42.226 42.059 -0.010 0.000 1.088 142 L HN 0.111 nan 8.230 nan 0.000 0.479 143 I N 1.287 121.864 120.570 0.011 0.000 2.505 143 I HA -0.066 4.105 4.170 0.001 0.000 0.287 143 I C 1.008 177.137 176.117 0.020 0.000 1.104 143 I CA 0.078 61.394 61.300 0.027 0.000 1.387 143 I CB 1.114 39.132 38.000 0.030 0.000 1.404 143 I HN 0.213 nan 8.210 nan 0.000 0.528 144 L N 6.269 127.505 121.223 0.022 0.000 2.162 144 L HA 0.081 4.422 4.340 0.001 0.000 0.205 144 L C 0.616 177.495 176.870 0.015 0.000 1.086 144 L CA 0.776 55.625 54.840 0.015 0.000 0.778 144 L CB -0.149 41.917 42.059 0.012 0.000 0.928 144 L HN 0.711 nan 8.230 nan 0.000 0.446 145 E N -1.684 118.528 120.200 0.021 0.000 2.392 145 E HA 0.445 4.796 4.350 0.001 0.000 0.281 145 E C -1.445 175.167 176.600 0.020 0.000 1.088 145 E CA -0.742 55.668 56.400 0.017 0.000 0.850 145 E CB 1.507 31.214 29.700 0.011 0.000 1.267 145 E HN -0.222 nan 8.360 nan 0.000 0.438 146 I N 0.158 120.736 120.570 0.015 0.000 2.689 146 I HA 0.884 5.054 4.170 0.001 0.000 0.299 146 I C -0.523 175.594 176.117 0.001 0.000 1.059 146 I CA -0.421 60.885 61.300 0.010 0.000 1.055 146 I CB 1.367 39.376 38.000 0.016 0.000 1.243 146 I HN 0.862 nan 8.210 nan 0.000 0.425 147 A N 3.803 126.618 122.820 -0.008 0.000 2.357 147 A HA 0.858 5.178 4.320 0.001 0.000 0.295 147 A C -0.419 177.154 177.584 -0.018 0.000 1.121 147 A CA -0.626 51.404 52.037 -0.011 0.000 0.742 147 A CB 1.110 20.103 19.000 -0.012 0.000 1.181 147 A HN 0.840 nan 8.150 nan 0.000 0.454 148 R N 1.587 122.079 120.500 -0.015 0.000 2.561 148 R HA 0.498 4.839 4.340 0.001 0.000 0.297 148 R C 0.475 176.766 176.300 -0.015 0.000 0.969 148 R CA 0.098 56.188 56.100 -0.017 0.000 0.879 148 R CB 1.614 31.908 30.300 -0.010 0.000 1.178 148 R HN 0.777 nan 8.270 nan 0.000 0.445 149 T N -0.370 114.174 114.554 -0.017 0.000 3.086 149 T HA 0.266 4.616 4.350 0.001 0.000 0.250 149 T C 0.813 175.503 174.700 -0.016 0.000 1.074 149 T CA 0.144 62.234 62.100 -0.016 0.000 0.988 149 T CB 0.284 69.142 68.868 -0.016 0.000 0.988 149 T HN 0.842 nan 8.240 nan 0.000 0.530 150 G N 1.136 109.928 108.800 -0.013 0.000 2.750 150 G HA2 -0.079 3.882 3.960 0.001 0.000 0.686 150 G HA3 -0.079 3.882 3.960 0.001 0.000 0.686 150 G C -0.463 174.432 174.900 -0.008 0.000 1.395 150 G CA -0.695 44.396 45.100 -0.014 0.000 0.918 150 G HN 0.543 nan 8.290 nan 0.000 0.594 151 V N 1.887 121.798 119.914 -0.004 0.000 2.788 151 V HA 0.457 4.578 4.120 0.001 0.000 0.307 151 V C 1.233 177.326 176.094 -0.001 0.000 1.069 151 V CA 0.984 63.287 62.300 0.005 0.000 1.173 151 V CB 1.241 33.068 31.823 0.007 0.000 0.925 151 V HN 1.846 nan 8.190 nan 0.000 0.492 152 S N 3.363 119.068 115.700 0.009 0.000 2.526 152 S HA 0.907 5.378 4.470 0.001 0.000 0.293 152 S C -0.413 174.203 174.600 0.026 0.000 1.092 152 S CA -0.035 58.170 58.200 0.008 0.000 0.980 152 S CB 2.106 65.309 63.200 0.005 0.000 1.048 152 S HN 1.248 nan 8.310 nan 0.000 0.483 153 G N 1.364 110.178 108.800 0.023 0.000 2.690 153 G HA2 0.678 4.638 3.960 0.001 0.000 0.293 153 G HA3 0.678 4.638 3.960 0.001 0.000 0.293 153 G C -1.772 173.156 174.900 0.047 0.000 1.399 153 G CA -0.902 44.231 45.100 0.054 0.000 0.890 153 G HN 0.812 nan 8.290 nan 0.000 0.485 154 L N 0.293 121.563 121.223 0.079 0.000 2.371 154 L HA 0.511 4.851 4.340 0.001 0.000 0.262 154 L C 0.515 177.449 176.870 0.107 0.000 1.006 154 L CA -0.988 53.892 54.840 0.067 0.000 0.818 154 L CB 2.335 44.423 42.059 0.049 0.000 1.354 154 L HN 0.504 nan 8.230 nan 0.000 0.415 155 S N 0.743 116.494 115.700 0.084 0.000 2.566 155 S HA 0.212 4.682 4.470 0.001 0.000 0.280 155 S C 0.209 174.854 174.600 0.075 0.000 1.343 155 S CA -0.427 57.833 58.200 0.100 0.000 1.036 155 S CB 0.383 63.623 63.200 0.066 0.000 0.866 155 S HN 0.408 nan 8.310 nan 0.000 0.526 156 R N 1.025 121.565 120.500 0.067 0.000 2.738 156 R HA 0.368 4.709 4.340 0.001 0.000 0.268 156 R C 1.493 177.807 176.300 0.024 0.000 1.062 156 R CA 0.577 56.695 56.100 0.030 0.000 1.158 156 R CB -0.185 30.119 30.300 0.007 0.000 1.046 156 R HN 0.936 nan 8.270 nan 0.000 0.493 157 G N 1.471 110.279 108.800 0.013 0.000 2.582 157 G HA2 -0.359 3.601 3.960 0.001 0.000 0.300 157 G HA3 -0.359 3.601 3.960 0.001 0.000 0.300 157 G C 0.686 175.594 174.900 0.014 0.000 1.300 157 G CA 0.434 45.540 45.100 0.011 0.000 0.959 157 G HN 0.677 nan 8.290 nan 0.000 0.548 158 E N 0.674 120.881 120.200 0.012 0.000 2.150 158 E HA -0.077 4.273 4.350 0.001 0.000 0.193 158 E C 1.806 178.415 176.600 0.015 0.000 0.985 158 E CA 0.542 56.949 56.400 0.012 0.000 0.814 158 E CB -0.144 29.561 29.700 0.010 0.000 0.752 158 E HN 0.501 nan 8.360 nan 0.000 0.466 159 R N 1.098 121.609 120.500 0.019 0.000 2.504 159 R HA -0.048 4.292 4.340 0.001 0.000 0.302 159 R C -0.874 175.439 176.300 0.022 0.000 0.893 159 R CA 0.261 56.374 56.100 0.022 0.000 1.138 159 R CB 0.120 30.438 30.300 0.029 0.000 0.880 159 R HN -0.182 nan 8.270 nan 0.000 0.415 160 V N 6.466 126.390 119.914 0.018 0.000 2.686 160 V HA 0.053 4.174 4.120 0.001 0.000 0.306 160 V C 0.600 176.702 176.094 0.015 0.000 1.065 160 V CA -0.733 61.576 62.300 0.016 0.000 0.894 160 V CB 1.742 33.573 31.823 0.013 0.000 1.004 160 V HN 0.717 nan 8.190 nan 0.000 0.424 161 L N 5.614 126.846 121.223 0.014 0.000 1.994 161 L HA -0.117 4.223 4.340 0.001 0.000 0.208 161 L C 2.469 179.345 176.870 0.011 0.000 1.071 161 L CA 2.418 57.266 54.840 0.012 0.000 0.745 161 L CB -0.651 41.414 42.059 0.011 0.000 0.892 161 L HN 0.865 nan 8.230 nan 0.000 0.431 162 K N -0.848 119.558 120.400 0.010 0.000 2.360 162 K HA -0.078 4.243 4.320 0.001 0.000 0.201 162 K C 0.504 177.109 176.600 0.009 0.000 1.046 162 K CA 0.742 57.034 56.287 0.009 0.000 0.945 162 K CB -0.336 32.169 32.500 0.008 0.000 0.750 162 K HN 0.378 nan 8.250 nan 0.000 0.464 163 L N 0.000 121.229 121.223 0.009 0.000 2.949 163 L HA 0.000 4.340 4.340 0.001 0.000 0.249 163 L CA 0.000 54.845 54.840 0.009 0.000 0.813 163 L CB 0.000 42.064 42.059 0.008 0.000 0.961 163 L HN 0.000 nan 8.230 nan 0.000 0.502