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 3dd6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVDGREKTE LRHIHIHTNY LKHPEGSVLI EVGDTKVICS ATIEERVPPF DATA SEQUENCE MRGEGKGWVT AEYAMIPRAT EQRTIRESSX GKVTGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEALGER TVWIDCDVIQ ADGGTRTASI TGAYVAMVLA FEKLLQAEKV DATA SEQUENCE SKIPVKDYLA ATSVGIVEEQ GVVLDLNYAE DSKADVDMNV IMTGKGQFVE DATA SEQUENCE VQGTGEEATF SRAQLNELLD AAEQGIFQLI DIQKEALGDI VSHIE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 R N 1.843 122.350 120.500 0.012 0.000 2.570 2 R HA 0.303 4.644 4.340 0.002 0.000 0.277 2 R C -0.412 175.897 176.300 0.016 0.000 1.039 2 R CA -0.102 56.007 56.100 0.016 0.000 1.065 2 R CB 0.028 30.340 30.300 0.020 0.000 0.964 2 R HN 0.105 nan 8.270 nan 0.000 0.428 3 V N 3.821 123.745 119.914 0.017 0.000 2.540 3 V HA -0.089 4.032 4.120 0.002 0.000 0.297 3 V C 0.933 177.039 176.094 0.020 0.000 1.024 3 V CA 0.468 62.777 62.300 0.016 0.000 1.105 3 V CB 0.328 32.160 31.823 0.014 0.000 0.938 3 V HN 0.526 nan 8.190 nan 0.000 0.482 4 D N 2.943 123.353 120.400 0.016 0.000 2.225 4 D HA 0.561 5.202 4.640 0.002 0.000 0.249 4 D C 0.469 176.776 176.300 0.012 0.000 1.052 4 D CA 1.417 55.427 54.000 0.018 0.000 0.909 4 D CB 1.777 42.586 40.800 0.015 0.000 1.186 4 D HN 0.917 nan 8.370 nan 0.000 0.431 5 G N 2.543 111.349 108.800 0.010 0.000 2.681 5 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 5 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 5 G C -0.540 174.354 174.900 -0.010 0.000 1.353 5 G CA -0.652 44.445 45.100 -0.004 0.000 0.872 5 G HN 0.613 nan 8.290 nan 0.000 0.557 6 R N 0.166 120.653 120.500 -0.022 0.000 2.670 6 R HA 0.447 4.788 4.340 0.002 0.000 0.289 6 R C 0.156 176.445 176.300 -0.019 0.000 0.965 6 R CA -0.782 55.301 56.100 -0.028 0.000 0.899 6 R CB 1.759 32.028 30.300 -0.051 0.000 1.173 6 R HN 0.689 nan 8.270 nan 0.000 0.456 7 E N 1.426 121.617 120.200 -0.014 0.000 2.409 7 E HA 0.000 4.351 4.350 0.002 0.000 0.257 7 E C 0.587 177.177 176.600 -0.017 0.000 1.150 7 E CA 0.016 56.409 56.400 -0.012 0.000 0.942 7 E CB 0.869 30.565 29.700 -0.007 0.000 0.979 7 E HN 0.341 nan 8.360 nan 0.000 0.447 8 K N 0.105 120.496 120.400 -0.015 0.000 2.147 8 K HA -0.109 4.212 4.320 0.002 0.000 0.205 8 K C 1.419 178.008 176.600 -0.019 0.000 1.049 8 K CA 1.085 57.361 56.287 -0.018 0.000 0.936 8 K CB 0.013 32.504 32.500 -0.015 0.000 0.722 8 K HN 0.256 nan 8.250 nan 0.000 0.446 9 T N 0.750 115.296 114.554 -0.014 0.000 3.243 9 T HA 0.051 4.402 4.350 0.002 0.000 0.264 9 T C -0.901 173.792 174.700 -0.013 0.000 1.000 9 T CA -0.182 61.910 62.100 -0.012 0.000 0.901 9 T CB -0.012 68.853 68.868 -0.005 0.000 1.083 9 T HN 0.149 nan 8.240 nan 0.000 0.559 10 E N 1.269 121.457 120.200 -0.019 0.000 2.187 10 E HA 0.409 4.760 4.350 0.002 0.000 0.268 10 E C -0.536 176.043 176.600 -0.036 0.000 0.896 10 E CA -0.643 55.744 56.400 -0.022 0.000 0.766 10 E CB 1.057 30.746 29.700 -0.018 0.000 1.142 10 E HN 0.325 nan 8.360 nan 0.000 0.408 11 L N 3.428 124.630 121.223 -0.036 0.000 2.473 11 L HA 0.247 4.588 4.340 0.002 0.000 0.268 11 L C 1.189 178.008 176.870 -0.085 0.000 1.215 11 L CA -0.121 54.687 54.840 -0.053 0.000 0.823 11 L CB 0.283 42.315 42.059 -0.046 0.000 1.099 11 L HN 0.557 nan 8.230 nan 0.000 0.483 12 R N -0.261 120.172 120.500 -0.112 0.000 2.822 12 R HA 0.139 4.480 4.340 0.002 0.000 0.277 12 R C -0.340 175.862 176.300 -0.164 0.000 1.102 12 R CA -0.563 55.419 56.100 -0.197 0.000 1.207 12 R CB 0.105 30.312 30.300 -0.155 0.000 1.139 12 R HN 0.512 nan 8.270 nan 0.000 0.557 13 H N 0.530 119.548 119.070 -0.087 0.000 3.004 13 H HA 0.035 4.592 4.556 0.001 0.000 0.316 13 H C -0.155 174.947 175.328 -0.376 0.000 1.014 13 H CA -0.213 55.716 56.048 -0.198 0.000 1.454 13 H CB 0.391 30.117 29.762 -0.060 0.000 1.472 13 H HN 0.090 nan 8.280 nan 0.000 0.571 14 I N 4.774 125.088 120.570 -0.426 0.000 2.378 14 I HA 0.205 4.375 4.170 0.002 0.000 0.291 14 I C -0.063 175.649 176.117 -0.676 0.000 0.992 14 I CA -0.493 60.570 61.300 -0.395 0.000 1.154 14 I CB 1.145 39.031 38.000 -0.191 0.000 1.315 14 I HN 0.690 nan 8.210 nan 0.000 0.448 15 H N 6.651 125.672 119.070 -0.081 0.000 2.782 15 H HA 0.527 5.083 4.556 0.001 0.000 0.347 15 H C -0.726 174.394 175.328 -0.347 0.000 1.038 15 H CA -0.520 55.395 56.048 -0.221 0.000 1.255 15 H CB 2.779 32.410 29.762 -0.218 0.000 1.623 15 H HN 0.430 nan 8.280 nan 0.000 0.525 16 I N 4.477 124.897 120.570 -0.249 0.000 2.390 16 I HA 0.107 4.278 4.170 0.002 0.000 0.283 16 I C -0.143 175.830 176.117 -0.239 0.000 1.016 16 I CA -0.507 60.670 61.300 -0.204 0.000 1.151 16 I CB 0.722 38.684 38.000 -0.064 0.000 1.293 16 I HN 0.412 nan 8.210 nan 0.000 0.458 17 H N 4.834 123.913 119.070 0.014 0.000 2.705 17 H HA 0.235 4.792 4.556 0.001 0.000 0.291 17 H C 0.322 175.689 175.328 0.065 0.000 1.085 17 H CA -0.315 55.755 56.048 0.037 0.000 1.357 17 H CB 0.821 30.598 29.762 0.024 0.000 1.419 17 H HN 0.509 nan 8.280 nan 0.000 0.462 18 T N 0.381 115.035 114.554 0.168 0.000 2.918 18 T HA 0.084 4.435 4.350 0.002 0.000 0.283 18 T C 0.680 175.467 174.700 0.145 0.000 1.001 18 T CA -1.013 61.164 62.100 0.129 0.000 1.041 18 T CB 0.760 69.678 68.868 0.084 0.000 1.028 18 T HN 0.598 nan 8.240 nan 0.000 0.511 19 N N 0.138 118.908 118.700 0.117 0.000 2.716 19 N HA -0.222 4.519 4.740 0.002 0.000 0.250 19 N C -0.002 175.576 175.510 0.113 0.000 1.033 19 N CA 0.825 53.930 53.050 0.092 0.000 0.727 19 N CB -1.536 36.986 38.487 0.059 0.000 0.950 19 N HN 0.828 nan 8.380 nan 0.000 0.541 20 Y N 0.204 120.518 120.300 0.024 0.000 2.145 20 Y HA 0.072 4.623 4.550 0.002 0.000 0.286 20 Y C 1.003 176.890 175.900 -0.021 0.000 1.145 20 Y CA 1.581 59.690 58.100 0.015 0.000 1.148 20 Y CB 0.258 38.741 38.460 0.038 0.000 0.981 20 Y HN 0.298 nan 8.280 nan 0.000 0.507 21 L N -0.154 120.997 121.223 -0.120 0.000 2.323 21 L HA 0.301 4.642 4.340 0.002 0.000 0.265 21 L C 1.072 177.860 176.870 -0.137 0.000 1.012 21 L CA -0.911 53.785 54.840 -0.238 0.000 0.820 21 L CB 2.170 44.102 42.059 -0.212 0.000 1.334 21 L HN -0.186 nan 8.230 nan 0.000 0.427 22 K N -0.492 119.775 120.400 -0.221 0.000 2.116 22 K HA -0.017 4.304 4.320 0.002 0.000 0.203 22 K C 1.590 178.171 176.600 -0.031 0.000 1.052 22 K CA 1.160 57.355 56.287 -0.153 0.000 0.952 22 K CB 0.063 32.434 32.500 -0.214 0.000 0.729 22 K HN 0.572 nan 8.250 nan 0.000 0.446 23 H N 0.352 119.414 119.070 -0.013 0.000 2.403 23 H HA 0.038 4.595 4.556 0.002 0.000 0.298 23 H C -1.433 173.899 175.328 0.006 0.000 1.059 23 H CA -0.504 55.541 56.048 -0.006 0.000 1.363 23 H CB -0.841 28.914 29.762 -0.012 0.000 1.410 23 H HN 0.118 nan 8.280 nan 0.000 0.528 24 P HA -0.010 nan 4.420 nan 0.000 0.272 24 P C 0.271 177.611 177.300 0.068 0.000 1.223 24 P CA 0.157 63.308 63.100 0.085 0.000 0.784 24 P CB 1.002 32.746 31.700 0.072 0.000 0.923 25 E N 0.223 120.459 120.200 0.061 0.000 2.160 25 E HA 0.018 4.369 4.350 0.002 0.000 0.195 25 E C 1.028 177.648 176.600 0.033 0.000 0.991 25 E CA 1.405 57.836 56.400 0.052 0.000 0.810 25 E CB -0.413 29.324 29.700 0.061 0.000 0.742 25 E HN 0.607 nan 8.360 nan 0.000 0.466 26 G N -0.913 107.899 108.800 0.020 0.000 2.741 26 G HA2 0.493 4.454 3.960 0.002 0.000 0.293 26 G HA3 0.493 4.454 3.960 0.002 0.000 0.293 26 G C -1.337 173.578 174.900 0.024 0.000 1.457 26 G CA -0.427 44.673 45.100 0.001 0.000 1.098 26 G HN -0.003 nan 8.290 nan 0.000 0.536 27 S N 0.739 116.469 115.700 0.050 0.000 2.571 27 S HA 0.775 5.246 4.470 0.002 0.000 0.284 27 S C -1.045 173.631 174.600 0.127 0.000 1.128 27 S CA -0.466 57.792 58.200 0.097 0.000 0.970 27 S CB 1.737 65.004 63.200 0.112 0.000 1.039 27 S HN 0.793 nan 8.310 nan 0.000 0.485 28 V N 4.573 124.557 119.914 0.116 0.000 2.888 28 V HA 0.605 4.726 4.120 0.002 0.000 0.309 28 V C -1.136 174.929 176.094 -0.048 0.000 1.114 28 V CA -0.816 61.525 62.300 0.068 0.000 0.940 28 V CB 1.959 33.799 31.823 0.028 0.000 1.021 28 V HN 0.835 nan 8.190 nan 0.000 0.426 29 L N 5.586 126.674 121.223 -0.225 0.000 2.298 29 L HA 0.676 5.017 4.340 0.002 0.000 0.284 29 L C -0.645 176.155 176.870 -0.116 0.000 1.013 29 L CA 0.147 54.747 54.840 -0.400 0.000 0.824 29 L CB 1.089 42.523 42.059 -1.043 0.000 1.221 29 L HN 0.682 nan 8.230 nan 0.000 0.418 30 I N 4.323 124.846 120.570 -0.078 0.000 2.359 30 I HA 0.415 4.586 4.170 0.002 0.000 0.294 30 I C -0.694 175.415 176.117 -0.013 0.000 0.987 30 I CA -0.268 61.006 61.300 -0.043 0.000 1.225 30 I CB 1.034 39.019 38.000 -0.026 0.000 1.366 30 I HN 0.702 nan 8.210 nan 0.000 0.466 31 E N 6.491 126.695 120.200 0.005 0.000 2.158 31 E HA 0.437 4.788 4.350 0.002 0.000 0.271 31 E C -1.319 175.279 176.600 -0.004 0.000 0.911 31 E CA -0.735 55.692 56.400 0.045 0.000 0.767 31 E CB 2.499 32.293 29.700 0.157 0.000 1.120 31 E HN 0.338 nan 8.360 nan 0.000 0.405 32 V N 3.468 123.381 119.914 -0.002 0.000 2.340 32 V HA 0.405 4.526 4.120 0.002 0.000 0.277 32 V C 0.858 176.945 176.094 -0.013 0.000 1.017 32 V CA -0.021 62.262 62.300 -0.028 0.000 0.820 32 V CB 0.428 32.236 31.823 -0.025 0.000 1.028 32 V HN 1.019 nan 8.190 nan 0.000 0.436 33 G N 4.783 113.574 108.800 -0.015 0.000 2.634 33 G HA2 -0.335 3.626 3.960 0.002 0.000 0.309 33 G HA3 -0.335 3.626 3.960 0.002 0.000 0.309 33 G C 0.556 175.482 174.900 0.044 0.000 1.265 33 G CA 0.872 45.971 45.100 -0.001 0.000 0.998 33 G HN 0.591 nan 8.290 nan 0.000 0.551 34 D N 0.977 121.396 120.400 0.031 0.000 2.348 34 D HA 0.137 4.778 4.640 0.002 0.000 0.216 34 D C 1.524 177.841 176.300 0.029 0.000 0.970 34 D CA 1.225 55.247 54.000 0.036 0.000 0.889 34 D CB -0.287 40.531 40.800 0.028 0.000 0.912 34 D HN 0.347 nan 8.370 nan 0.000 0.524 35 T N 1.644 116.213 114.554 0.026 0.000 2.799 35 T HA 0.186 4.537 4.350 0.002 0.000 0.296 35 T C 0.277 174.990 174.700 0.022 0.000 0.947 35 T CA 0.133 62.248 62.100 0.024 0.000 1.141 35 T CB 0.570 69.456 68.868 0.029 0.000 0.891 35 T HN -0.083 nan 8.240 nan 0.000 0.533 36 K N 2.698 123.107 120.400 0.014 0.000 2.471 36 K HA 0.631 4.952 4.320 0.002 0.000 0.252 36 K C -1.353 175.239 176.600 -0.013 0.000 0.938 36 K CA -0.813 55.476 56.287 0.003 0.000 0.796 36 K CB 2.285 34.787 32.500 0.004 0.000 1.161 36 K HN 0.273 nan 8.250 nan 0.000 0.425 37 V N 4.175 124.075 119.914 -0.023 0.000 2.525 37 V HA 0.392 4.513 4.120 0.002 0.000 0.299 37 V C -0.256 175.809 176.094 -0.048 0.000 1.034 37 V CA -0.897 61.388 62.300 -0.024 0.000 0.863 37 V CB 1.627 33.459 31.823 0.014 0.000 0.999 37 V HN 0.688 nan 8.190 nan 0.000 0.423 38 I N 3.838 124.385 120.570 -0.037 0.000 2.379 38 I HA 0.265 4.436 4.170 0.002 0.000 0.290 38 I C -0.214 175.917 176.117 0.023 0.000 1.063 38 I CA 0.224 61.517 61.300 -0.011 0.000 1.351 38 I CB 0.492 38.534 38.000 0.070 0.000 1.410 38 I HN 0.556 nan 8.210 nan 0.000 0.505 39 C N 4.992 124.309 119.300 0.029 0.000 2.319 39 C HA 0.594 5.055 4.460 0.002 0.000 0.323 39 C C 0.244 175.266 174.990 0.054 0.000 1.277 39 C CA -0.520 58.522 59.018 0.041 0.000 1.517 39 C CB 0.391 28.148 27.740 0.029 0.000 2.206 39 C HN 0.774 nan 8.230 nan 0.000 0.486 40 S N 1.528 117.263 115.700 0.060 0.000 2.542 40 S HA 0.877 5.348 4.470 0.002 0.000 0.293 40 S C -0.567 174.064 174.600 0.052 0.000 1.089 40 S CA -0.547 57.689 58.200 0.061 0.000 0.961 40 S CB 1.806 65.053 63.200 0.078 0.000 1.062 40 S HN 1.008 nan 8.310 nan 0.000 0.483 41 A N 1.762 124.600 122.820 0.030 0.000 2.318 41 A HA 0.773 5.094 4.320 0.002 0.000 0.317 41 A C -0.378 177.245 177.584 0.065 0.000 1.159 41 A CA -0.631 51.418 52.037 0.020 0.000 0.799 41 A CB 0.859 19.806 19.000 -0.089 0.000 1.194 41 A HN 0.614 nan 8.150 nan 0.000 0.479 42 T N 3.573 118.207 114.554 0.134 0.000 2.812 42 T HA 0.453 4.804 4.350 0.002 0.000 0.282 42 T C -0.328 174.508 174.700 0.226 0.000 0.990 42 T CA -0.266 61.929 62.100 0.158 0.000 0.960 42 T CB 0.629 69.585 68.868 0.146 0.000 0.948 42 T HN 0.438 nan 8.240 nan 0.000 0.438 43 I N 3.308 123.983 120.570 0.174 0.000 2.315 43 I HA 0.357 4.528 4.170 0.002 0.000 0.291 43 I C 0.536 176.770 176.117 0.194 0.000 1.006 43 I CA -0.509 60.910 61.300 0.198 0.000 1.265 43 I CB 1.065 39.157 38.000 0.153 0.000 1.387 43 I HN 0.698 nan 8.210 nan 0.000 0.475 44 E N 5.718 126.080 120.200 0.270 0.000 2.187 44 E HA 0.227 4.578 4.350 0.002 0.000 0.268 44 E C -0.510 176.199 176.600 0.181 0.000 0.896 44 E CA -0.529 56.006 56.400 0.225 0.000 0.766 44 E CB 1.402 31.320 29.700 0.364 0.000 1.142 44 E HN 0.351 nan 8.360 nan 0.000 0.408 45 E N 4.355 124.624 120.200 0.116 0.000 2.515 45 E HA 0.157 4.508 4.350 0.002 0.000 0.315 45 E C -0.450 176.195 176.600 0.075 0.000 1.523 45 E CA 0.177 56.626 56.400 0.081 0.000 1.704 45 E CB -0.140 29.592 29.700 0.053 0.000 1.395 45 E HN 0.321 nan 8.360 nan 0.000 0.490 46 R N -0.611 119.952 120.500 0.104 0.000 2.663 46 R HA 0.378 4.719 4.340 0.002 0.000 0.267 46 R C -0.901 175.450 176.300 0.085 0.000 1.038 46 R CA -0.660 55.490 56.100 0.083 0.000 0.886 46 R CB 2.018 32.382 30.300 0.107 0.000 1.249 46 R HN 0.085 nan 8.270 nan 0.000 0.463 47 V N -0.691 119.228 119.914 0.008 0.000 3.046 47 V HA 0.719 4.840 4.120 0.002 0.000 0.316 47 V C -2.632 173.369 176.094 -0.155 0.000 1.104 47 V CA -2.652 59.607 62.300 -0.068 0.000 1.006 47 V CB 1.763 33.505 31.823 -0.135 0.000 1.058 47 V HN 0.561 nan 8.190 nan 0.000 0.440 48 P HA 0.196 nan 4.420 nan 0.000 0.267 48 P C -1.977 175.120 177.300 -0.339 0.000 1.200 48 P CA -0.948 61.974 63.100 -0.297 0.000 0.772 48 P CB 0.054 31.491 31.700 -0.438 0.000 0.855 49 P HA -0.237 nan 4.420 nan 0.000 0.216 49 P C 1.388 178.614 177.300 -0.123 0.000 1.154 49 P CA 1.789 64.833 63.100 -0.094 0.000 0.865 49 P CB -0.519 31.174 31.700 -0.011 0.000 0.789 50 F N 0.256 120.126 119.950 -0.134 0.000 2.449 50 F HA -0.047 4.481 4.527 0.002 0.000 0.299 50 F C 1.721 177.435 175.800 -0.143 0.000 1.092 50 F CA 0.914 58.831 58.000 -0.139 0.000 1.446 50 F CB -1.115 37.783 39.000 -0.170 0.000 1.084 50 F HN -0.092 nan 8.300 nan 0.000 0.567 51 M N -0.807 118.372 119.600 -0.703 0.000 2.314 51 M HA 0.372 4.853 4.480 0.002 0.000 0.383 51 M C 0.323 176.423 176.300 -0.334 0.000 0.984 51 M CA -0.438 54.523 55.300 -0.566 0.000 0.982 51 M CB 0.079 32.116 32.600 -0.938 0.000 1.745 51 M HN -0.032 nan 8.290 nan 0.000 0.600 52 R N 1.621 121.964 120.500 -0.261 0.000 2.590 52 R HA 0.388 4.729 4.340 0.002 0.000 0.274 52 R C 1.153 177.394 176.300 -0.099 0.000 1.061 52 R CA 2.058 58.064 56.100 -0.157 0.000 1.081 52 R CB 0.351 30.581 30.300 -0.116 0.000 0.984 52 R HN 0.617 nan 8.270 nan 0.000 0.448 53 G N 2.837 111.593 108.800 -0.074 0.000 2.205 53 G HA2 -0.320 3.641 3.960 0.002 0.000 0.261 53 G HA3 -0.320 3.641 3.960 0.002 0.000 0.261 53 G C 0.518 175.391 174.900 -0.045 0.000 0.980 53 G CA 0.554 45.625 45.100 -0.049 0.000 0.632 53 G HN 0.740 nan 8.290 nan 0.000 0.533 54 E N 0.037 120.201 120.200 -0.060 0.000 2.502 54 E HA 0.370 4.721 4.350 0.002 0.000 0.194 54 E C 1.988 178.569 176.600 -0.032 0.000 1.062 54 E CA 0.566 56.940 56.400 -0.044 0.000 0.867 54 E CB -0.158 29.510 29.700 -0.053 0.000 0.888 54 E HN 1.385 nan 8.360 nan 0.000 0.510 55 G N 1.690 110.469 108.800 -0.036 0.000 2.184 55 G HA2 -0.327 3.634 3.960 0.002 0.000 0.264 55 G HA3 -0.327 3.634 3.960 0.002 0.000 0.264 55 G C 0.177 175.067 174.900 -0.017 0.000 0.975 55 G CA 0.458 45.544 45.100 -0.024 0.000 0.642 55 G HN 0.169 nan 8.290 nan 0.000 0.536 56 K N 0.206 120.597 120.400 -0.015 0.000 2.156 56 K HA 0.599 4.920 4.320 0.002 0.000 0.250 56 K C 0.934 177.550 176.600 0.027 0.000 0.955 56 K CA -0.208 56.086 56.287 0.013 0.000 0.855 56 K CB 1.704 34.228 32.500 0.040 0.000 1.101 56 K HN 0.199 nan 8.250 nan 0.000 0.434 57 G N 0.456 109.293 108.800 0.062 0.000 2.531 57 G HA2 0.333 4.294 3.960 0.002 0.000 0.281 57 G HA3 0.333 4.294 3.960 0.002 0.000 0.281 57 G C -1.432 173.623 174.900 0.257 0.000 1.382 57 G CA -0.534 44.632 45.100 0.110 0.000 1.045 57 G HN 0.632 nan 8.290 nan 0.000 0.533 58 W N -1.324 119.948 121.300 -0.046 0.000 3.137 58 W HA 0.529 5.190 4.660 0.002 0.000 0.324 58 W C -1.904 174.576 176.519 -0.065 0.000 1.253 58 W CA -0.674 56.636 57.345 -0.058 0.000 1.183 58 W CB 1.942 31.338 29.460 -0.108 0.000 1.424 58 W HN 0.436 nan 8.180 nan 0.000 0.566 59 V N 2.676 122.123 119.914 -0.779 0.000 2.709 59 V HA 0.554 4.675 4.120 0.002 0.000 0.308 59 V C -0.390 175.259 176.094 -0.743 0.000 1.062 59 V CA -0.514 61.467 62.300 -0.532 0.000 0.901 59 V CB 1.825 33.448 31.823 -0.333 0.000 1.003 59 V HN 0.469 nan 8.190 nan 0.000 0.425 60 T N 3.048 117.321 114.554 -0.467 0.000 2.916 60 T HA 0.813 5.164 4.350 0.002 0.000 0.298 60 T C -0.844 173.752 174.700 -0.173 0.000 1.031 60 T CA 0.062 61.962 62.100 -0.334 0.000 0.993 60 T CB 1.539 70.202 68.868 -0.341 0.000 1.045 60 T HN 1.139 nan 8.240 nan 0.000 0.454 61 A N 3.673 126.455 122.820 -0.064 0.000 2.374 61 A HA 0.856 5.177 4.320 0.002 0.000 0.317 61 A C -0.660 176.986 177.584 0.104 0.000 1.094 61 A CA -0.690 51.364 52.037 0.028 0.000 0.765 61 A CB 1.272 20.278 19.000 0.011 0.000 1.268 61 A HN 0.822 nan 8.150 nan 0.000 0.438 62 E N -0.161 120.135 120.200 0.160 0.000 2.256 62 E HA 0.513 4.864 4.350 0.002 0.000 0.267 62 E C -1.974 174.752 176.600 0.210 0.000 0.892 62 E CA -0.476 56.036 56.400 0.186 0.000 0.775 62 E CB 2.554 32.376 29.700 0.203 0.000 1.207 62 E HN 0.615 nan 8.360 nan 0.000 0.420 63 Y N 0.956 121.292 120.300 0.061 0.000 2.457 63 Y HA 0.667 5.218 4.550 0.001 0.000 0.343 63 Y C -1.623 174.302 175.900 0.042 0.000 0.994 63 Y CA -0.526 57.601 58.100 0.045 0.000 1.031 63 Y CB 1.606 40.087 38.460 0.034 0.000 1.246 63 Y HN 0.635 nan 8.280 nan 0.000 0.449 64 A N 6.189 128.730 122.820 -0.466 0.000 2.606 64 A HA 0.746 5.067 4.320 0.002 0.000 0.293 64 A C -1.790 175.459 177.584 -0.558 0.000 1.082 64 A CA -1.047 50.757 52.037 -0.388 0.000 0.685 64 A CB 1.627 20.548 19.000 -0.132 0.000 1.284 64 A HN 0.731 nan 8.150 nan 0.000 0.408 65 M N 2.664 122.062 119.600 -0.337 0.000 2.294 65 M HA 0.401 4.882 4.480 0.002 0.000 0.335 65 M C 0.147 176.376 176.300 -0.118 0.000 1.079 65 M CA -0.562 54.602 55.300 -0.226 0.000 0.982 65 M CB 1.451 33.967 32.600 -0.140 0.000 1.651 65 M HN 0.730 nan 8.290 nan 0.000 0.437 66 I N 0.977 121.491 120.570 -0.093 0.000 2.872 66 I HA 0.117 4.288 4.170 0.002 0.000 0.291 66 I C -1.835 174.256 176.117 -0.044 0.000 1.216 66 I CA -1.277 59.990 61.300 -0.055 0.000 1.424 66 I CB 0.160 38.136 38.000 -0.039 0.000 1.351 66 I HN 0.495 nan 8.210 nan 0.000 0.592 67 P HA -0.170 nan 4.420 nan 0.000 0.216 67 P C 0.978 178.260 177.300 -0.030 0.000 1.150 67 P CA 1.478 64.562 63.100 -0.026 0.000 0.843 67 P CB 0.031 31.721 31.700 -0.017 0.000 0.787 68 R N -0.822 119.661 120.500 -0.029 0.000 2.586 68 R HA 0.387 4.728 4.340 0.002 0.000 0.306 68 R C 1.396 177.674 176.300 -0.036 0.000 1.079 68 R CA -0.154 55.928 56.100 -0.031 0.000 1.083 68 R CB -1.404 28.883 30.300 -0.022 0.000 1.306 68 R HN -0.047 nan 8.270 nan 0.000 0.567 69 A N -0.612 122.183 122.820 -0.043 0.000 2.024 69 A HA -0.103 4.218 4.320 0.002 0.000 0.220 69 A C 0.937 178.483 177.584 -0.062 0.000 1.164 69 A CA 1.696 53.704 52.037 -0.048 0.000 0.643 69 A CB -0.471 18.495 19.000 -0.056 0.000 0.806 69 A HN 0.435 nan 8.150 nan 0.000 0.451 70 T N -3.759 110.749 114.554 -0.077 0.000 2.945 70 T HA 0.510 4.861 4.350 0.002 0.000 0.286 70 T C 0.503 175.141 174.700 -0.103 0.000 1.025 70 T CA -0.258 61.768 62.100 -0.123 0.000 1.039 70 T CB 1.662 70.447 68.868 -0.138 0.000 1.068 70 T HN 0.334 nan 8.240 nan 0.000 0.497 71 E N 0.655 120.777 120.200 -0.131 0.000 2.058 71 E HA -0.139 4.212 4.350 0.002 0.000 0.194 71 E C 0.524 177.089 176.600 -0.059 0.000 0.997 71 E CA 1.191 57.541 56.400 -0.083 0.000 0.801 71 E CB 0.034 29.686 29.700 -0.080 0.000 0.746 71 E HN 0.624 nan 8.360 nan 0.000 0.450 72 Q N 1.219 120.977 119.800 -0.070 0.000 2.296 72 Q HA 0.202 4.543 4.340 0.002 0.000 0.257 72 Q C -0.468 175.507 176.000 -0.041 0.000 0.942 72 Q CA -0.371 55.408 55.803 -0.041 0.000 0.939 72 Q CB 1.461 30.183 28.738 -0.027 0.000 1.198 72 Q HN 0.059 nan 8.270 nan 0.000 0.429 73 R N 1.690 122.174 120.500 -0.027 0.000 2.583 73 R HA -0.016 4.325 4.340 0.002 0.000 0.274 73 R C -0.214 176.074 176.300 -0.020 0.000 0.998 73 R CA 0.402 56.487 56.100 -0.024 0.000 1.081 73 R CB 0.427 30.717 30.300 -0.015 0.000 0.940 73 R HN 0.640 nan 8.270 nan 0.000 0.413 74 T N 2.799 117.340 114.554 -0.021 0.000 2.875 74 T HA 0.312 4.663 4.350 0.002 0.000 0.284 74 T C 0.741 175.439 174.700 -0.004 0.000 0.995 74 T CA -1.012 61.082 62.100 -0.010 0.000 1.060 74 T CB 0.851 69.715 68.868 -0.008 0.000 0.967 74 T HN 0.341 nan 8.240 nan 0.000 0.476 75 I N 2.697 123.269 120.570 0.003 0.000 2.668 75 I HA 0.083 4.254 4.170 0.002 0.000 0.285 75 I C 1.320 177.441 176.117 0.006 0.000 1.168 75 I CA 0.087 61.390 61.300 0.005 0.000 1.424 75 I CB -0.022 37.984 38.000 0.010 0.000 1.377 75 I HN 0.793 nan 8.210 nan 0.000 0.560 76 R N 5.646 126.148 120.500 0.003 0.000 2.522 76 R HA 0.003 4.344 4.340 0.002 0.000 0.284 76 R C -0.086 176.221 176.300 0.011 0.000 1.032 76 R CA -0.113 55.988 56.100 0.003 0.000 1.049 76 R CB 0.370 30.671 30.300 0.000 0.000 0.956 76 R HN 0.540 nan 8.270 nan 0.000 0.422 77 E N 2.527 122.735 120.200 0.014 0.000 1.865 77 E HA -0.001 4.350 4.350 0.002 0.000 0.269 77 E C 0.417 177.029 176.600 0.020 0.000 1.177 77 E CA -0.107 56.307 56.400 0.024 0.000 0.932 77 E CB 0.729 30.450 29.700 0.036 0.000 1.066 77 E HN 0.688 nan 8.360 nan 0.000 0.405 78 S N 1.684 117.394 115.700 0.018 0.000 2.499 78 S HA 0.098 4.569 4.470 0.002 0.000 0.225 78 S C 0.692 175.302 174.600 0.017 0.000 1.050 78 S CA 0.328 58.537 58.200 0.014 0.000 0.928 78 S CB 0.197 63.403 63.200 0.010 0.000 0.803 78 S HN 0.549 nan 8.310 nan 0.000 0.506 82 K N -0.053 120.362 120.400 0.025 0.000 2.636 82 K HA 0.436 4.757 4.320 0.002 0.000 0.268 82 K C -0.700 175.921 176.600 0.036 0.000 0.958 82 K CA -0.619 55.685 56.287 0.029 0.000 0.875 82 K CB 1.876 34.391 32.500 0.025 0.000 1.382 82 K HN 0.664 nan 8.250 nan 0.000 0.405 83 V N 3.432 123.371 119.914 0.042 0.000 2.479 83 V HA 0.186 4.307 4.120 0.002 0.000 0.281 83 V C 0.613 176.738 176.094 0.050 0.000 1.031 83 V CA -0.017 62.315 62.300 0.053 0.000 1.038 83 V CB 0.490 32.349 31.823 0.060 0.000 0.981 83 V HN 0.869 nan 8.190 nan 0.000 0.478 84 T N 2.409 116.997 114.554 0.057 0.000 2.899 84 T HA 0.309 4.660 4.350 0.002 0.000 0.295 84 T C 1.538 176.265 174.700 0.045 0.000 1.033 84 T CA -0.005 62.126 62.100 0.050 0.000 1.084 84 T CB 1.463 70.366 68.868 0.059 0.000 0.979 84 T HN 0.755 nan 8.240 nan 0.000 0.532 85 G N 0.639 109.459 108.800 0.033 0.000 2.442 85 G HA2 -0.240 3.721 3.960 0.002 0.000 0.219 85 G HA3 -0.240 3.721 3.960 0.002 0.000 0.219 85 G C 1.528 176.437 174.900 0.015 0.000 1.141 85 G CA 0.775 45.889 45.100 0.023 0.000 0.763 85 G HN 0.869 nan 8.290 nan 0.000 0.554 86 R N -0.207 120.305 120.500 0.021 0.000 2.073 86 R HA -0.088 4.253 4.340 0.002 0.000 0.234 86 R C 2.571 178.860 176.300 -0.018 0.000 1.134 86 R CA 1.975 58.076 56.100 0.003 0.000 0.952 86 R CB -0.724 29.592 30.300 0.027 0.000 0.850 86 R HN 0.285 nan 8.270 nan 0.000 0.433 87 T N 1.305 115.889 114.554 0.050 0.000 2.720 87 T HA -0.155 4.196 4.350 0.002 0.000 0.268 87 T C 1.810 176.533 174.700 0.037 0.000 1.037 87 T CA 1.576 63.733 62.100 0.095 0.000 1.144 87 T CB -0.080 68.900 68.868 0.187 0.000 0.864 87 T HN 0.164 nan 8.240 nan 0.000 0.444 88 M N 0.963 120.584 119.600 0.035 0.000 2.117 88 M HA -0.033 4.448 4.480 0.002 0.000 0.262 88 M C 2.289 178.587 176.300 -0.003 0.000 1.065 88 M CA 1.364 56.681 55.300 0.028 0.000 1.114 88 M CB -1.168 31.451 32.600 0.031 0.000 1.361 88 M HN 0.382 nan 8.290 nan 0.000 0.408 89 E N 0.486 120.671 120.200 -0.024 0.000 2.051 89 E HA -0.175 4.176 4.350 0.002 0.000 0.192 89 E C 2.055 178.607 176.600 -0.081 0.000 0.991 89 E CA 1.226 57.600 56.400 -0.043 0.000 0.799 89 E CB -0.054 29.620 29.700 -0.043 0.000 0.748 89 E HN 0.469 nan 8.360 nan 0.000 0.449 90 I N 0.831 121.313 120.570 -0.146 0.000 2.179 90 I HA -0.319 3.852 4.170 0.002 0.000 0.242 90 I C 2.663 178.685 176.117 -0.158 0.000 1.088 90 I CA 1.363 62.513 61.300 -0.250 0.000 1.357 90 I CB -0.310 37.328 38.000 -0.604 0.000 1.051 90 I HN 0.235 nan 8.210 nan 0.000 0.409 91 Q N 0.311 120.065 119.800 -0.076 0.000 2.096 91 Q HA -0.239 4.102 4.340 0.002 0.000 0.204 91 Q C 2.391 178.384 176.000 -0.012 0.000 0.982 91 Q CA 1.598 57.404 55.803 0.004 0.000 0.850 91 Q CB -0.180 28.594 28.738 0.060 0.000 0.901 91 Q HN 0.453 nan 8.270 nan 0.000 0.422 92 R N 0.176 120.666 120.500 -0.016 0.000 2.081 92 R HA -0.162 4.179 4.340 0.002 0.000 0.235 92 R C 2.343 178.622 176.300 -0.035 0.000 1.131 92 R CA 1.197 57.288 56.100 -0.016 0.000 0.960 92 R CB -0.437 29.858 30.300 -0.008 0.000 0.856 92 R HN 0.184 nan 8.270 nan 0.000 0.436 93 L N 1.013 122.208 121.223 -0.048 0.000 2.012 93 L HA -0.158 4.183 4.340 0.002 0.000 0.210 93 L C 1.954 178.794 176.870 -0.050 0.000 1.073 93 L CA 1.743 56.552 54.840 -0.052 0.000 0.748 93 L CB -0.207 41.811 42.059 -0.067 0.000 0.891 93 L HN 0.136 nan 8.230 nan 0.000 0.431 94 I N -0.653 119.888 120.570 -0.050 0.000 2.202 94 I HA -0.172 3.999 4.170 0.002 0.000 0.242 94 I C 2.493 178.577 176.117 -0.054 0.000 1.091 94 I CA 1.242 62.521 61.300 -0.035 0.000 1.368 94 I CB -1.133 36.862 38.000 -0.007 0.000 1.058 94 I HN 0.406 nan 8.210 nan 0.000 0.410 95 G N 0.708 109.463 108.800 -0.074 0.000 2.418 95 G HA2 -0.198 3.763 3.960 0.002 0.000 0.217 95 G HA3 -0.198 3.763 3.960 0.002 0.000 0.217 95 G C 1.817 176.614 174.900 -0.171 0.000 1.158 95 G CA 0.369 45.383 45.100 -0.143 0.000 0.771 95 G HN 0.259 nan 8.290 nan 0.000 0.545 96 R N 0.511 120.943 120.500 -0.114 0.000 2.081 96 R HA -0.008 4.333 4.340 0.002 0.000 0.235 96 R C 3.025 179.279 176.300 -0.076 0.000 1.131 96 R CA 1.167 57.209 56.100 -0.097 0.000 0.960 96 R CB -0.400 29.870 30.300 -0.050 0.000 0.856 96 R HN 0.360 nan 8.270 nan 0.000 0.436 97 A N 1.345 124.132 122.820 -0.055 0.000 1.858 97 A HA -0.125 4.196 4.320 0.002 0.000 0.216 97 A C 2.214 179.785 177.584 -0.021 0.000 1.190 97 A CA 1.158 53.177 52.037 -0.030 0.000 0.617 97 A CB -0.565 18.423 19.000 -0.021 0.000 0.827 97 A HN 0.164 nan 8.150 nan 0.000 0.443 98 L N -1.189 120.016 121.223 -0.030 0.000 2.093 98 L HA -0.159 4.182 4.340 0.002 0.000 0.208 98 L C 2.839 179.688 176.870 -0.036 0.000 1.085 98 L CA 1.262 56.098 54.840 -0.005 0.000 0.755 98 L CB -0.493 41.547 42.059 -0.032 0.000 0.904 98 L HN 0.346 nan 8.230 nan 0.000 0.435 99 R N 0.044 120.470 120.500 -0.125 0.000 2.105 99 R HA -0.160 4.181 4.340 0.002 0.000 0.239 99 R C 2.397 178.660 176.300 -0.061 0.000 1.135 99 R CA 1.316 57.323 56.100 -0.156 0.000 0.967 99 R CB -0.474 29.639 30.300 -0.312 0.000 0.861 99 R HN 0.365 nan 8.270 nan 0.000 0.442 100 A N 0.784 123.582 122.820 -0.037 0.000 1.972 100 A HA -0.113 4.208 4.320 0.002 0.000 0.219 100 A C 2.100 179.695 177.584 0.019 0.000 1.169 100 A CA 1.680 53.714 52.037 -0.005 0.000 0.635 100 A CB -0.261 18.738 19.000 -0.001 0.000 0.810 100 A HN 0.284 nan 8.150 nan 0.000 0.446 101 V N -3.358 116.581 119.914 0.041 0.000 3.621 101 V HA 0.316 4.437 4.120 0.002 0.000 0.285 101 V C 0.380 176.535 176.094 0.102 0.000 1.346 101 V CA -0.242 62.104 62.300 0.077 0.000 1.104 101 V CB -0.389 31.501 31.823 0.112 0.000 0.913 101 V HN 0.048 nan 8.190 nan 0.000 0.432 102 V N 2.062 122.025 119.914 0.082 0.000 2.509 102 V HA 0.364 4.485 4.120 0.002 0.000 0.284 102 V C 0.047 176.154 176.094 0.023 0.000 1.047 102 V CA -0.252 62.100 62.300 0.087 0.000 0.952 102 V CB 1.443 33.339 31.823 0.121 0.000 0.988 102 V HN 0.425 nan 8.190 nan 0.000 0.469 103 D N 4.170 124.560 120.400 -0.016 0.000 2.416 103 D HA 0.140 4.781 4.640 0.002 0.000 0.240 103 D C 0.975 177.244 176.300 -0.052 0.000 1.250 103 D CA 0.140 54.120 54.000 -0.035 0.000 0.967 103 D CB 0.763 41.529 40.800 -0.055 0.000 1.059 103 D HN 0.476 nan 8.370 nan 0.000 0.512 104 L N 2.870 124.086 121.223 -0.012 0.000 2.141 104 L HA -0.153 4.188 4.340 0.002 0.000 0.209 104 L C 2.049 178.914 176.870 -0.008 0.000 1.094 104 L CA 0.938 55.781 54.840 0.005 0.000 0.763 104 L CB -0.141 41.953 42.059 0.059 0.000 0.908 104 L HN 0.373 nan 8.230 nan 0.000 0.437 105 E N 0.651 120.845 120.200 -0.012 0.000 2.072 105 E HA -0.167 4.184 4.350 0.002 0.000 0.191 105 E C 2.285 178.858 176.600 -0.044 0.000 0.985 105 E CA 1.177 57.566 56.400 -0.019 0.000 0.801 105 E CB -0.301 29.391 29.700 -0.013 0.000 0.750 105 E HN 0.461 nan 8.360 nan 0.000 0.452 106 A N 1.326 124.105 122.820 -0.068 0.000 1.968 106 A HA -0.065 4.256 4.320 0.002 0.000 0.217 106 A C 2.165 179.663 177.584 -0.143 0.000 1.169 106 A CA 0.694 52.671 52.037 -0.099 0.000 0.638 106 A CB -0.447 18.486 19.000 -0.112 0.000 0.812 106 A HN 0.234 nan 8.150 nan 0.000 0.446 107 L N -0.687 120.436 121.223 -0.168 0.000 2.127 107 L HA 0.132 4.473 4.340 0.002 0.000 0.211 107 L C 1.309 178.124 176.870 -0.091 0.000 1.089 107 L CA 1.594 56.321 54.840 -0.188 0.000 0.757 107 L CB -1.063 40.905 42.059 -0.151 0.000 0.899 107 L HN 0.865 nan 8.230 nan 0.000 0.434 108 G N -0.493 108.273 108.800 -0.057 0.000 2.782 108 G HA2 -0.337 3.624 3.960 0.002 0.000 0.228 108 G HA3 -0.337 3.624 3.960 0.002 0.000 0.228 108 G C -0.225 174.670 174.900 -0.008 0.000 1.372 108 G CA 0.014 45.095 45.100 -0.030 0.000 0.862 108 G HN 0.462 nan 8.290 nan 0.000 0.547 109 E N 0.685 120.882 120.200 -0.005 0.000 1.791 109 E HA 0.467 4.818 4.350 0.002 0.000 0.263 109 E C 0.605 177.220 176.600 0.025 0.000 1.213 109 E CA 0.066 56.467 56.400 0.002 0.000 0.991 109 E CB -0.109 29.582 29.700 -0.015 0.000 1.068 109 E HN 0.508 nan 8.360 nan 0.000 0.417 110 R N 1.635 122.166 120.500 0.053 0.000 2.680 110 R HA 0.370 4.711 4.340 0.002 0.000 0.269 110 R C -1.200 175.176 176.300 0.127 0.000 1.026 110 R CA -0.816 55.340 56.100 0.093 0.000 0.889 110 R CB 2.291 32.647 30.300 0.093 0.000 1.241 110 R HN 0.163 nan 8.270 nan 0.000 0.463 111 T N 1.332 115.986 114.554 0.167 0.000 2.797 111 T HA 0.312 4.663 4.350 0.002 0.000 0.279 111 T C -0.387 174.400 174.700 0.145 0.000 0.991 111 T CA -0.622 61.557 62.100 0.130 0.000 0.979 111 T CB 1.580 70.489 68.868 0.068 0.000 0.943 111 T HN 0.158 nan 8.240 nan 0.000 0.444 112 V N 3.693 123.643 119.914 0.060 0.000 2.368 112 V HA 0.230 4.351 4.120 0.002 0.000 0.266 112 V C -0.618 175.450 176.094 -0.044 0.000 1.045 112 V CA -0.923 61.423 62.300 0.075 0.000 0.899 112 V CB -0.127 31.730 31.823 0.056 0.000 1.006 112 V HN 0.810 nan 8.190 nan 0.000 0.470 113 W N 5.514 126.847 121.300 0.055 0.000 2.358 113 W HA 0.515 5.176 4.660 0.001 0.000 0.307 113 W C -0.114 176.419 176.519 0.023 0.000 1.203 113 W CA -0.634 56.742 57.345 0.052 0.000 1.279 113 W CB 0.568 30.065 29.460 0.062 0.000 1.264 113 W HN 0.289 nan 8.180 nan 0.000 0.474 114 I N 4.813 125.482 120.570 0.165 0.000 2.321 114 I HA 0.175 4.346 4.170 0.002 0.000 0.291 114 I C -0.219 175.983 176.117 0.143 0.000 0.998 114 I CA -0.671 60.689 61.300 0.101 0.000 1.227 114 I CB 0.972 38.985 38.000 0.021 0.000 1.368 114 I HN 0.353 nan 8.210 nan 0.000 0.466 115 D N 6.162 126.639 120.400 0.128 0.000 2.391 115 D HA 0.309 4.950 4.640 0.002 0.000 0.245 115 D C -0.954 175.397 176.300 0.086 0.000 1.069 115 D CA -0.086 53.986 54.000 0.118 0.000 0.831 115 D CB 2.388 43.253 40.800 0.109 0.000 1.204 115 D HN 0.396 nan 8.370 nan 0.000 0.503 116 C N 2.576 121.929 119.300 0.089 0.000 2.294 116 C HA 0.302 4.763 4.460 0.002 0.000 0.319 116 C C -0.161 174.806 174.990 -0.038 0.000 1.164 116 C CA -0.988 58.071 59.018 0.068 0.000 1.497 116 C CB 0.068 27.906 27.740 0.164 0.000 2.061 116 C HN 0.401 nan 8.230 nan 0.000 0.438 117 D N 2.481 122.850 120.400 -0.051 0.000 2.349 117 D HA 0.235 4.876 4.640 0.002 0.000 0.232 117 D C -0.444 175.787 176.300 -0.115 0.000 1.071 117 D CA -0.046 53.885 54.000 -0.114 0.000 0.832 117 D CB 2.331 43.102 40.800 -0.049 0.000 1.086 117 D HN 0.242 nan 8.370 nan 0.000 0.504 118 V N 4.240 124.031 119.914 -0.204 0.000 2.455 118 V HA 0.070 4.191 4.120 0.002 0.000 0.273 118 V C 1.605 177.645 176.094 -0.089 0.000 1.045 118 V CA -0.084 62.135 62.300 -0.136 0.000 0.976 118 V CB 0.776 32.495 31.823 -0.174 0.000 0.993 118 V HN 0.507 nan 8.190 nan 0.000 0.475 119 I N 1.710 122.252 120.570 -0.048 0.000 3.708 119 I HA 0.371 4.542 4.170 0.002 0.000 0.302 119 I C 0.713 176.815 176.117 -0.024 0.000 1.255 119 I CA 0.453 61.735 61.300 -0.029 0.000 1.362 119 I CB 0.375 38.372 38.000 -0.006 0.000 1.100 119 I HN 0.610 nan 8.210 nan 0.000 0.434 120 Q N 1.661 121.448 119.800 -0.021 0.000 2.284 120 Q HA 0.737 5.078 4.340 0.002 0.000 0.269 120 Q C -1.760 174.232 176.000 -0.013 0.000 1.026 120 Q CA -0.705 55.088 55.803 -0.017 0.000 0.831 120 Q CB 2.532 31.268 28.738 -0.003 0.000 1.322 120 Q HN 0.405 nan 8.270 nan 0.000 0.419 121 A N 2.935 125.740 122.820 -0.026 0.000 2.304 121 A HA 0.543 4.864 4.320 0.002 0.000 0.314 121 A C -1.019 176.549 177.584 -0.026 0.000 1.187 121 A CA -0.397 51.630 52.037 -0.017 0.000 0.810 121 A CB 1.126 20.108 19.000 -0.030 0.000 1.183 121 A HN 0.739 nan 8.150 nan 0.000 0.487 122 D N 1.748 122.161 120.400 0.022 0.000 2.992 122 D HA 0.446 5.087 4.640 0.002 0.000 0.372 122 D C 0.249 176.618 176.300 0.114 0.000 1.374 122 D CA 1.064 55.101 54.000 0.061 0.000 0.769 122 D CB 0.096 40.923 40.800 0.046 0.000 1.215 122 D HN 1.509 nan 8.370 nan 0.000 0.473 123 G N -0.580 108.306 108.800 0.144 0.000 2.721 123 G HA2 0.384 4.345 3.960 0.002 0.000 0.686 123 G HA3 0.384 4.345 3.960 0.002 0.000 0.686 123 G C 0.800 175.743 174.900 0.072 0.000 1.236 123 G CA -0.062 45.116 45.100 0.130 0.000 0.786 123 G HN 1.191 nan 8.290 nan 0.000 0.616 124 G N 0.044 108.877 108.800 0.055 0.000 2.160 124 G HA2 0.006 3.967 3.960 0.002 0.000 0.251 124 G HA3 0.006 3.967 3.960 0.002 0.000 0.251 124 G C 1.749 176.676 174.900 0.045 0.000 1.008 124 G CA 1.767 46.885 45.100 0.030 0.000 0.724 124 G HN 2.656 nan 8.290 nan 0.000 0.514 125 T N -1.046 113.556 114.554 0.080 0.000 2.746 125 T HA -0.141 4.210 4.350 0.002 0.000 0.267 125 T C 2.363 177.139 174.700 0.127 0.000 1.039 125 T CA 1.749 63.930 62.100 0.135 0.000 1.142 125 T CB -0.285 68.730 68.868 0.246 0.000 0.866 125 T HN 0.871 nan 8.240 nan 0.000 0.444 126 R N 1.606 122.121 120.500 0.025 0.000 2.092 126 R HA -0.057 4.284 4.340 0.002 0.000 0.231 126 R C 2.479 178.770 176.300 -0.015 0.000 1.119 126 R CA 1.861 57.926 56.100 -0.058 0.000 0.970 126 R CB -1.389 28.809 30.300 -0.169 0.000 0.864 126 R HN 0.602 nan 8.270 nan 0.000 0.440 127 T N -1.467 113.082 114.554 -0.009 0.000 2.896 127 T HA 0.204 4.555 4.350 0.002 0.000 0.263 127 T C 2.282 176.985 174.700 0.005 0.000 1.050 127 T CA 0.571 62.665 62.100 -0.010 0.000 1.140 127 T CB -0.103 68.752 68.868 -0.022 0.000 0.877 127 T HN 0.325 nan 8.240 nan 0.000 0.457 128 A N 1.976 124.807 122.820 0.018 0.000 1.908 128 A HA -0.061 4.260 4.320 0.002 0.000 0.218 128 A C 2.686 180.293 177.584 0.039 0.000 1.181 128 A CA 2.040 54.091 52.037 0.023 0.000 0.627 128 A CB -1.215 17.803 19.000 0.029 0.000 0.818 128 A HN 0.512 nan 8.150 nan 0.000 0.445 129 S N -0.239 115.502 115.700 0.068 0.000 2.370 129 S HA -0.132 4.339 4.470 0.002 0.000 0.226 129 S C 1.796 176.433 174.600 0.061 0.000 1.033 129 S CA 1.586 59.839 58.200 0.088 0.000 1.011 129 S CB -0.488 62.807 63.200 0.158 0.000 0.852 129 S HN 0.559 nan 8.310 nan 0.000 0.457 130 I N 1.176 121.771 120.570 0.040 0.000 2.252 130 I HA -0.158 4.013 4.170 0.002 0.000 0.245 130 I C 2.490 178.643 176.117 0.059 0.000 1.102 130 I CA 1.084 62.407 61.300 0.038 0.000 1.385 130 I CB -0.812 37.194 38.000 0.011 0.000 1.064 130 I HN 0.256 nan 8.210 nan 0.000 0.414 131 T N 0.514 115.090 114.554 0.037 0.000 2.684 131 T HA -0.140 4.211 4.350 0.002 0.000 0.267 131 T C 1.921 176.669 174.700 0.080 0.000 1.036 131 T CA 1.649 63.773 62.100 0.042 0.000 1.148 131 T CB -0.740 68.131 68.868 0.005 0.000 0.863 131 T HN 0.580 nan 8.240 nan 0.000 0.436 132 G N 0.865 109.698 108.800 0.054 0.000 2.402 132 G HA2 0.035 3.996 3.960 0.002 0.000 0.216 132 G HA3 0.035 3.996 3.960 0.002 0.000 0.216 132 G C 1.836 176.766 174.900 0.050 0.000 1.162 132 G CA 0.798 45.925 45.100 0.045 0.000 0.777 132 G HN 0.573 nan 8.290 nan 0.000 0.539 133 A N -0.022 122.829 122.820 0.052 0.000 1.933 133 A HA -0.025 4.296 4.320 0.002 0.000 0.218 133 A C 2.147 179.732 177.584 0.002 0.000 1.175 133 A CA 1.631 53.682 52.037 0.023 0.000 0.628 133 A CB -0.681 18.337 19.000 0.029 0.000 0.814 133 A HN 0.468 nan 8.150 nan 0.000 0.444 134 Y N 0.786 121.057 120.300 -0.048 0.000 2.114 134 Y HA -0.256 4.296 4.550 0.002 0.000 0.282 134 Y C 2.325 178.183 175.900 -0.071 0.000 1.165 134 Y CA 2.240 60.303 58.100 -0.061 0.000 1.148 134 Y CB -0.359 38.090 38.460 -0.019 0.000 0.972 134 Y HN 0.082 nan 8.280 nan 0.000 0.504 135 V N 0.324 120.253 119.914 0.026 0.000 2.307 135 V HA -0.316 3.805 4.120 0.002 0.000 0.245 135 V C 2.688 178.704 176.094 -0.130 0.000 1.045 135 V CA 1.737 64.019 62.300 -0.031 0.000 1.024 135 V CB -1.642 30.228 31.823 0.078 0.000 0.651 135 V HN 0.578 nan 8.190 nan 0.000 0.449 136 A N -0.329 122.433 122.820 -0.097 0.000 1.883 136 A HA -0.316 4.005 4.320 0.002 0.000 0.217 136 A C 2.311 179.762 177.584 -0.222 0.000 1.186 136 A CA 2.556 54.533 52.037 -0.100 0.000 0.624 136 A CB -0.594 18.380 19.000 -0.044 0.000 0.822 136 A HN 0.517 nan 8.150 nan 0.000 0.444 137 M N -0.403 118.986 119.600 -0.351 0.000 2.108 137 M HA -0.157 4.324 4.480 0.002 0.000 0.261 137 M C 1.926 177.682 176.300 -0.906 0.000 1.066 137 M CA 2.093 56.996 55.300 -0.661 0.000 1.107 137 M CB -0.214 31.969 32.600 -0.694 0.000 1.356 137 M HN 0.220 nan 8.290 nan 0.000 0.406 138 V N 0.795 120.307 119.914 -0.670 0.000 2.427 138 V HA -0.261 3.860 4.120 0.002 0.000 0.248 138 V C 2.320 178.314 176.094 -0.167 0.000 1.051 138 V CA 1.468 63.521 62.300 -0.412 0.000 1.048 138 V CB -0.619 30.974 31.823 -0.383 0.000 0.666 138 V HN 0.527 nan 8.190 nan 0.000 0.456 139 L N 0.187 121.321 121.223 -0.148 0.000 2.042 139 L HA -0.204 4.137 4.340 0.002 0.000 0.210 139 L C 2.757 179.613 176.870 -0.023 0.000 1.076 139 L CA 1.734 56.547 54.840 -0.044 0.000 0.749 139 L CB -0.858 41.186 42.059 -0.025 0.000 0.893 139 L HN 0.373 nan 8.230 nan 0.000 0.432 140 A N -0.110 122.657 122.820 -0.089 0.000 1.902 140 A HA -0.209 4.112 4.320 0.002 0.000 0.217 140 A C 2.045 179.713 177.584 0.140 0.000 1.181 140 A CA 1.495 53.522 52.037 -0.017 0.000 0.623 140 A CB -0.690 18.256 19.000 -0.089 0.000 0.818 140 A HN 0.299 nan 8.150 nan 0.000 0.443 141 F N 0.091 120.019 119.950 -0.037 0.000 2.216 141 F HA -0.072 4.456 4.527 0.002 0.000 0.300 141 F C 2.294 178.080 175.800 -0.024 0.000 1.085 141 F CA 1.338 59.314 58.000 -0.040 0.000 1.326 141 F CB -1.043 37.913 39.000 -0.073 0.000 1.027 141 F HN 0.397 nan 8.300 nan 0.000 0.497 142 E N 0.814 121.125 120.200 0.185 0.000 2.077 142 E HA -0.189 4.162 4.350 0.002 0.000 0.193 142 E C 2.073 178.728 176.600 0.092 0.000 0.989 142 E CA 1.553 58.030 56.400 0.128 0.000 0.800 142 E CB -0.178 29.598 29.700 0.127 0.000 0.746 142 E HN 0.241 nan 8.360 nan 0.000 0.452 143 K N -0.169 120.284 120.400 0.089 0.000 2.057 143 K HA -0.095 4.226 4.320 0.002 0.000 0.207 143 K C 2.230 178.866 176.600 0.060 0.000 1.049 143 K CA 1.415 57.743 56.287 0.068 0.000 0.931 143 K CB -0.228 32.311 32.500 0.065 0.000 0.714 143 K HN 0.190 nan 8.250 nan 0.000 0.440 144 L N 0.639 121.910 121.223 0.080 0.000 2.012 144 L HA -0.231 4.110 4.340 0.002 0.000 0.210 144 L C 2.442 179.317 176.870 0.009 0.000 1.073 144 L CA 0.696 55.566 54.840 0.052 0.000 0.748 144 L CB -0.513 41.585 42.059 0.065 0.000 0.891 144 L HN 0.201 nan 8.230 nan 0.000 0.431 145 L N -0.431 120.791 121.223 -0.002 0.000 2.046 145 L HA -0.223 4.118 4.340 0.002 0.000 0.208 145 L C 2.641 179.484 176.870 -0.046 0.000 1.077 145 L CA 1.785 56.596 54.840 -0.050 0.000 0.747 145 L CB -0.722 41.284 42.059 -0.088 0.000 0.896 145 L HN 0.245 nan 8.230 nan 0.000 0.432 146 Q N -0.318 119.473 119.800 -0.016 0.000 2.170 146 Q HA -0.023 4.318 4.340 0.002 0.000 0.203 146 Q C 2.090 178.089 176.000 -0.001 0.000 0.976 146 Q CA 1.442 57.242 55.803 -0.004 0.000 0.858 146 Q CB -0.499 28.253 28.738 0.023 0.000 0.907 146 Q HN 0.672 nan 8.270 nan 0.000 0.433 147 A N 0.454 123.276 122.820 0.004 0.000 2.238 147 A HA -0.022 4.299 4.320 0.002 0.000 0.208 147 A C 0.315 177.896 177.584 -0.005 0.000 1.177 147 A CA 0.294 52.334 52.037 0.005 0.000 0.804 147 A CB -0.026 18.983 19.000 0.015 0.000 0.823 147 A HN 0.433 nan 8.150 nan 0.000 0.482 148 E N -1.531 118.659 120.200 -0.016 0.000 2.868 148 E HA -0.233 4.118 4.350 0.002 0.000 0.278 148 E C 0.367 176.953 176.600 -0.024 0.000 1.009 148 E CA 1.008 57.394 56.400 -0.024 0.000 0.856 148 E CB -1.532 28.157 29.700 -0.019 0.000 1.428 148 E HN 0.736 nan 8.360 nan 0.000 0.423 149 K N 0.167 120.554 120.400 -0.022 0.000 2.367 149 K HA 0.127 4.448 4.320 0.002 0.000 0.194 149 K C 0.591 177.166 176.600 -0.040 0.000 1.027 149 K CA 0.888 57.163 56.287 -0.020 0.000 1.075 149 K CB 0.933 33.431 32.500 -0.004 0.000 0.845 149 K HN 0.181 nan 8.250 nan 0.000 0.529 150 V N -3.075 116.804 119.914 -0.058 0.000 3.147 150 V HA 0.271 4.392 4.120 0.002 0.000 0.306 150 V C 0.475 176.520 176.094 -0.083 0.000 1.209 150 V CA -0.887 61.360 62.300 -0.088 0.000 1.023 150 V CB 1.984 33.721 31.823 -0.143 0.000 1.059 150 V HN 0.005 nan 8.190 nan 0.000 0.435 151 S N 0.271 115.920 115.700 -0.086 0.000 2.503 151 S HA 0.290 4.761 4.470 0.002 0.000 0.215 151 S C 0.354 174.901 174.600 -0.087 0.000 1.003 151 S CA 0.437 58.592 58.200 -0.075 0.000 0.910 151 S CB -0.409 62.756 63.200 -0.058 0.000 0.790 151 S HN 1.121 nan 8.310 nan 0.000 0.514 152 K N 0.030 120.368 120.400 -0.103 0.000 2.548 152 K HA 0.540 4.861 4.320 0.002 0.000 0.282 152 K C -1.403 175.124 176.600 -0.122 0.000 1.006 152 K CA -1.042 55.185 56.287 -0.099 0.000 0.892 152 K CB 0.575 33.034 32.500 -0.068 0.000 1.499 152 K HN -0.002 nan 8.250 nan 0.000 0.433 153 I N 2.818 123.341 120.570 -0.078 0.000 2.664 153 I HA 0.051 4.222 4.170 0.002 0.000 0.284 153 I C -1.686 174.344 176.117 -0.145 0.000 1.154 153 I CA -1.568 59.693 61.300 -0.066 0.000 1.402 153 I CB 0.548 38.587 38.000 0.065 0.000 1.395 153 I HN 0.444 nan 8.210 nan 0.000 0.545 154 P HA 0.077 nan 4.420 nan 0.000 0.218 154 P C -0.521 176.681 177.300 -0.163 0.000 1.793 154 P CA 0.061 62.960 63.100 -0.335 0.000 0.941 154 P CB -0.381 31.000 31.700 -0.532 0.000 1.919 155 V N -1.890 118.012 119.914 -0.020 0.000 2.715 155 V HA 0.454 4.575 4.120 0.002 0.000 0.310 155 V C 0.993 177.105 176.094 0.029 0.000 1.054 155 V CA -0.828 61.513 62.300 0.069 0.000 0.928 155 V CB 2.658 34.562 31.823 0.134 0.000 1.007 155 V HN -0.106 nan 8.190 nan 0.000 0.437 156 K N 1.186 121.613 120.400 0.045 0.000 2.356 156 K HA 0.287 4.608 4.320 0.002 0.000 0.195 156 K C -0.079 176.539 176.600 0.029 0.000 1.037 156 K CA 0.418 56.722 56.287 0.029 0.000 1.014 156 K CB 0.184 32.701 32.500 0.029 0.000 0.815 156 K HN 0.887 nan 8.250 nan 0.000 0.507 157 D N -1.809 118.609 120.400 0.031 0.000 2.804 157 D HA 0.098 4.739 4.640 0.002 0.000 0.309 157 D C -1.415 174.857 176.300 -0.046 0.000 1.311 157 D CA -0.605 53.405 54.000 0.018 0.000 0.765 157 D CB 0.452 41.276 40.800 0.039 0.000 1.293 157 D HN -0.213 nan 8.370 nan 0.000 0.434 158 Y N 0.068 120.351 120.300 -0.028 0.000 2.326 158 Y HA 0.492 5.043 4.550 0.002 0.000 0.333 158 Y C 0.424 175.999 175.900 -0.543 0.000 1.240 158 Y CA -0.227 57.676 58.100 -0.329 0.000 1.365 158 Y CB 0.765 39.114 38.460 -0.185 0.000 1.289 158 Y HN 0.180 nan 8.280 nan 0.000 0.548 159 L N 2.007 122.688 121.223 -0.902 0.000 2.505 159 L HA 0.839 5.180 4.340 0.002 0.000 0.266 159 L C -1.153 175.452 176.870 -0.442 0.000 0.954 159 L CA -0.266 54.245 54.840 -0.548 0.000 0.852 159 L CB 1.544 43.371 42.059 -0.387 0.000 1.282 159 L HN 0.729 nan 8.230 nan 0.000 0.403 160 A N 3.382 126.055 122.820 -0.244 0.000 2.564 160 A HA 1.065 5.386 4.320 0.002 0.000 0.288 160 A C -1.555 175.961 177.584 -0.114 0.000 1.164 160 A CA -0.088 51.858 52.037 -0.151 0.000 0.712 160 A CB 1.738 20.661 19.000 -0.129 0.000 1.303 160 A HN 1.390 nan 8.150 nan 0.000 0.418 161 A N -0.687 122.088 122.820 -0.076 0.000 2.572 161 A HA 0.923 5.244 4.320 0.002 0.000 0.295 161 A C -0.548 177.008 177.584 -0.048 0.000 1.072 161 A CA 0.094 52.097 52.037 -0.056 0.000 0.691 161 A CB 1.561 20.539 19.000 -0.038 0.000 1.291 161 A HN 1.923 nan 8.150 nan 0.000 0.404 162 T N -0.303 114.226 114.554 -0.043 0.000 2.802 162 T HA 0.666 5.017 4.350 0.002 0.000 0.311 162 T C -0.390 174.287 174.700 -0.039 0.000 1.405 162 T CA 0.323 62.399 62.100 -0.040 0.000 1.016 162 T CB 1.313 70.154 68.868 -0.044 0.000 1.352 162 T HN 1.867 nan 8.240 nan 0.000 0.498 163 S N 1.059 116.735 115.700 -0.039 0.000 2.654 163 S HA 0.895 5.366 4.470 0.002 0.000 0.283 163 S C -0.136 174.432 174.600 -0.052 0.000 1.180 163 S CA -0.364 57.808 58.200 -0.047 0.000 1.021 163 S CB 1.139 64.314 63.200 -0.042 0.000 1.018 163 S HN 1.290 nan 8.310 nan 0.000 0.532 164 V N -2.324 117.550 119.914 -0.068 0.000 3.188 164 V HA 1.031 5.152 4.120 0.002 0.000 0.305 164 V C 0.005 176.043 176.094 -0.093 0.000 1.232 164 V CA -0.295 61.962 62.300 -0.072 0.000 1.043 164 V CB 1.253 33.032 31.823 -0.072 0.000 1.068 164 V HN 1.448 nan 8.190 nan 0.000 0.439 165 G N 0.541 109.288 108.800 -0.089 0.000 2.646 165 G HA2 0.693 4.654 3.960 0.002 0.000 0.291 165 G HA3 0.693 4.654 3.960 0.002 0.000 0.291 165 G C -1.909 172.941 174.900 -0.083 0.000 1.445 165 G CA -0.811 44.230 45.100 -0.098 0.000 0.814 165 G HN 0.867 nan 8.290 nan 0.000 0.495 166 I N 1.114 121.635 120.570 -0.082 0.000 2.354 166 I HA 0.397 4.568 4.170 0.002 0.000 0.286 166 I C -0.423 175.668 176.117 -0.045 0.000 1.007 166 I CA -0.856 60.412 61.300 -0.054 0.000 1.167 166 I CB 1.758 39.733 38.000 -0.043 0.000 1.320 166 I HN 0.062 nan 8.210 nan 0.000 0.458 167 V N 6.016 125.907 119.914 -0.039 0.000 2.459 167 V HA 0.194 4.315 4.120 0.002 0.000 0.295 167 V C 0.121 176.197 176.094 -0.028 0.000 1.029 167 V CA -0.902 61.375 62.300 -0.038 0.000 0.874 167 V CB 1.735 33.532 31.823 -0.042 0.000 0.985 167 V HN 0.680 nan 8.190 nan 0.000 0.438 168 E N 4.223 124.406 120.200 -0.028 0.000 3.025 168 E HA -0.092 4.259 4.350 0.002 0.000 0.248 168 E C 0.415 177.004 176.600 -0.018 0.000 0.938 168 E CA 0.719 57.106 56.400 -0.021 0.000 0.958 168 E CB -0.131 29.556 29.700 -0.022 0.000 0.898 168 E HN 0.736 nan 8.360 nan 0.000 0.537 169 E N 1.830 122.022 120.200 -0.014 0.000 3.286 169 E HA -0.322 4.029 4.350 0.002 0.000 0.292 169 E C 0.440 177.032 176.600 -0.012 0.000 0.928 169 E CA 0.793 57.187 56.400 -0.011 0.000 0.982 169 E CB -0.757 28.937 29.700 -0.011 0.000 1.500 169 E HN 0.624 nan 8.360 nan 0.000 0.441 170 Q N -1.613 118.178 119.800 -0.015 0.000 2.215 170 Q HA 0.256 4.597 4.340 0.002 0.000 0.257 170 Q C 1.011 177.002 176.000 -0.016 0.000 0.792 170 Q CA 0.247 56.040 55.803 -0.016 0.000 0.958 170 Q CB 1.711 30.437 28.738 -0.020 0.000 1.158 170 Q HN 0.310 nan 8.270 nan 0.000 0.490 171 G N 1.197 109.987 108.800 -0.016 0.000 2.512 171 G HA2 -0.290 3.671 3.960 0.002 0.000 0.254 171 G HA3 -0.290 3.671 3.960 0.002 0.000 0.254 171 G C -0.233 174.653 174.900 -0.023 0.000 1.199 171 G CA -0.294 44.797 45.100 -0.016 0.000 0.941 171 G HN 0.108 nan 8.290 nan 0.000 0.569 172 V N 1.555 121.456 119.914 -0.022 0.000 2.446 172 V HA 0.421 4.542 4.120 0.002 0.000 0.276 172 V C 1.099 177.176 176.094 -0.029 0.000 1.030 172 V CA 0.544 62.826 62.300 -0.030 0.000 1.033 172 V CB 0.233 32.041 31.823 -0.026 0.000 0.993 172 V HN 1.619 nan 8.190 nan 0.000 0.477 173 V N 4.575 124.467 119.914 -0.037 0.000 2.823 173 V HA 0.793 4.914 4.120 0.002 0.000 0.312 173 V C -0.790 175.280 176.094 -0.040 0.000 1.072 173 V CA -1.142 61.137 62.300 -0.035 0.000 0.937 173 V CB 1.942 33.744 31.823 -0.035 0.000 1.013 173 V HN 0.619 nan 8.190 nan 0.000 0.430 174 L N 3.025 124.227 121.223 -0.035 0.000 2.322 174 L HA 0.776 5.117 4.340 0.002 0.000 0.279 174 L C 0.015 176.862 176.870 -0.039 0.000 1.036 174 L CA 0.640 55.458 54.840 -0.036 0.000 0.807 174 L CB 0.965 43.007 42.059 -0.028 0.000 1.226 174 L HN 1.117 nan 8.230 nan 0.000 0.433 175 D N 2.835 123.211 120.400 -0.039 0.000 3.357 175 D HA -0.206 4.435 4.640 0.002 0.000 0.238 175 D C -1.335 174.944 176.300 -0.035 0.000 1.126 175 D CA 0.673 54.650 54.000 -0.038 0.000 0.984 175 D CB -0.660 40.115 40.800 -0.042 0.000 0.925 175 D HN 0.442 nan 8.370 nan 0.000 0.414 176 L N 2.668 123.872 121.223 -0.032 0.000 2.331 176 L HA 0.316 4.657 4.340 0.002 0.000 0.278 176 L C 1.301 178.166 176.870 -0.009 0.000 1.106 176 L CA -0.414 54.408 54.840 -0.030 0.000 0.824 176 L CB 0.797 42.831 42.059 -0.041 0.000 1.142 176 L HN 0.454 nan 8.230 nan 0.000 0.443 177 N N 1.546 120.244 118.700 -0.003 0.000 2.294 177 N HA -0.074 4.667 4.740 0.002 0.000 0.248 177 N C 0.896 176.444 175.510 0.062 0.000 1.300 177 N CA -0.079 52.993 53.050 0.036 0.000 0.925 177 N CB 0.028 38.535 38.487 0.033 0.000 1.188 177 N HN 0.547 nan 8.380 nan 0.000 0.512 178 Y N -0.345 119.950 120.300 -0.008 0.000 2.114 178 Y HA -0.136 4.415 4.550 0.001 0.000 0.284 178 Y C 2.451 178.348 175.900 -0.005 0.000 1.143 178 Y CA 2.545 60.642 58.100 -0.003 0.000 1.135 178 Y CB -0.900 37.562 38.460 0.003 0.000 0.980 178 Y HN 0.648 nan 8.280 nan 0.000 0.499 179 A N 0.370 123.180 122.820 -0.016 0.000 1.903 179 A HA -0.301 4.020 4.320 0.002 0.000 0.219 179 A C 2.076 179.581 177.584 -0.131 0.000 1.191 179 A CA 2.351 54.337 52.037 -0.084 0.000 0.638 179 A CB -0.879 18.127 19.000 0.011 0.000 0.823 179 A HN 0.682 nan 8.150 nan 0.000 0.451 180 E N -1.057 119.091 120.200 -0.088 0.000 2.106 180 E HA -0.183 4.168 4.350 0.002 0.000 0.192 180 E C 1.723 178.255 176.600 -0.113 0.000 0.984 180 E CA 1.100 57.451 56.400 -0.082 0.000 0.806 180 E CB -0.189 29.480 29.700 -0.053 0.000 0.750 180 E HN 0.712 nan 8.360 nan 0.000 0.458 181 D N 0.172 120.486 120.400 -0.143 0.000 2.219 181 D HA -0.107 4.534 4.640 0.002 0.000 0.205 181 D C 1.968 178.145 176.300 -0.205 0.000 0.970 181 D CA 1.299 55.208 54.000 -0.152 0.000 0.851 181 D CB 0.080 40.806 40.800 -0.123 0.000 0.943 181 D HN 0.102 nan 8.370 nan 0.000 0.488 182 S N -0.460 115.048 115.700 -0.319 0.000 2.489 182 S HA -0.108 4.363 4.470 0.002 0.000 0.228 182 S C 1.223 175.724 174.600 -0.165 0.000 0.995 182 S CA 0.263 58.280 58.200 -0.305 0.000 0.934 182 S CB -0.305 62.611 63.200 -0.474 0.000 0.771 182 S HN 0.394 nan 8.310 nan 0.000 0.522 183 K N 0.955 121.276 120.400 -0.132 0.000 2.726 183 K HA 0.635 4.956 4.320 0.002 0.000 0.209 183 K C -0.114 176.445 176.600 -0.068 0.000 1.082 183 K CA -0.261 55.977 56.287 -0.082 0.000 1.081 183 K CB 0.669 33.130 32.500 -0.064 0.000 0.830 183 K HN 0.250 nan 8.250 nan 0.000 0.470 184 A N 1.243 124.017 122.820 -0.077 0.000 2.289 184 A HA 0.196 4.517 4.320 0.002 0.000 0.298 184 A C 0.161 177.717 177.584 -0.047 0.000 1.208 184 A CA -0.605 51.394 52.037 -0.063 0.000 0.845 184 A CB 0.457 19.413 19.000 -0.074 0.000 1.125 184 A HN 0.195 nan 8.150 nan 0.000 0.517 185 D N 0.943 121.323 120.400 -0.033 0.000 2.149 185 D HA 0.021 4.662 4.640 0.002 0.000 0.201 185 D C 0.265 176.562 176.300 -0.005 0.000 0.972 185 D CA 1.565 55.557 54.000 -0.012 0.000 0.835 185 D CB 0.158 40.958 40.800 0.000 0.000 0.966 185 D HN 0.272 nan 8.370 nan 0.000 0.476 186 V N 1.568 121.460 119.914 -0.037 0.000 2.709 186 V HA 0.325 4.446 4.120 0.002 0.000 0.308 186 V C -1.049 174.969 176.094 -0.125 0.000 1.062 186 V CA -0.951 61.299 62.300 -0.082 0.000 0.901 186 V CB 2.431 34.169 31.823 -0.142 0.000 1.003 186 V HN 0.016 nan 8.190 nan 0.000 0.425 187 D N 3.202 123.517 120.400 -0.142 0.000 2.581 187 D HA 0.770 5.411 4.640 0.002 0.000 0.232 187 D C -0.679 175.520 176.300 -0.168 0.000 1.143 187 D CA -0.763 53.155 54.000 -0.136 0.000 0.881 187 D CB 2.370 43.116 40.800 -0.090 0.000 1.500 187 D HN 0.526 nan 8.370 nan 0.000 0.458 188 M N 0.816 120.327 119.600 -0.149 0.000 2.371 188 M HA 0.363 4.844 4.480 0.002 0.000 0.287 188 M C -2.089 174.149 176.300 -0.103 0.000 1.149 188 M CA -0.595 54.613 55.300 -0.153 0.000 0.929 188 M CB 2.111 34.585 32.600 -0.211 0.000 1.683 188 M HN 0.290 nan 8.290 nan 0.000 0.470 189 N N 3.018 121.666 118.700 -0.087 0.000 2.400 189 N HA 0.602 5.343 4.740 0.002 0.000 0.288 189 N C -1.566 173.911 175.510 -0.056 0.000 1.024 189 N CA -0.350 52.661 53.050 -0.064 0.000 0.894 189 N CB 2.400 40.853 38.487 -0.057 0.000 1.173 189 N HN 0.363 nan 8.380 nan 0.000 0.487 190 V N 2.764 122.658 119.914 -0.034 0.000 2.588 190 V HA 0.509 4.630 4.120 0.002 0.000 0.304 190 V C -0.488 175.618 176.094 0.020 0.000 1.042 190 V CA -0.730 61.574 62.300 0.007 0.000 0.877 190 V CB 1.727 33.573 31.823 0.038 0.000 0.996 190 V HN 0.445 nan 8.190 nan 0.000 0.425 191 I N 5.555 126.160 120.570 0.058 0.000 2.439 191 I HA 0.586 4.757 4.170 0.002 0.000 0.283 191 I C -0.170 175.964 176.117 0.028 0.000 1.023 191 I CA -0.041 61.268 61.300 0.015 0.000 1.100 191 I CB 1.577 39.578 38.000 0.001 0.000 1.238 191 I HN 0.475 nan 8.210 nan 0.000 0.445 192 M N 4.333 123.877 119.600 -0.093 0.000 2.518 192 M HA 0.529 5.010 4.480 0.002 0.000 0.300 192 M C 0.040 176.182 176.300 -0.264 0.000 1.175 192 M CA -0.776 54.383 55.300 -0.235 0.000 0.890 192 M CB 2.630 34.983 32.600 -0.411 0.000 1.710 192 M HN 0.624 nan 8.290 nan 0.000 0.453 193 T N -1.499 112.901 114.554 -0.256 0.000 2.824 193 T HA 0.403 4.754 4.350 0.002 0.000 0.277 193 T C 1.235 175.835 174.700 -0.167 0.000 0.975 193 T CA -0.191 61.805 62.100 -0.174 0.000 0.966 193 T CB 1.168 69.980 68.868 -0.094 0.000 1.054 193 T HN 0.840 nan 8.240 nan 0.000 0.533 194 G N -0.230 108.568 108.800 -0.003 0.000 2.498 194 G HA2 -0.116 3.845 3.960 0.002 0.000 0.219 194 G HA3 -0.116 3.845 3.960 0.002 0.000 0.219 194 G C 1.200 176.251 174.900 0.252 0.000 1.119 194 G CA 0.220 45.405 45.100 0.141 0.000 0.766 194 G HN 0.738 nan 8.290 nan 0.000 0.552 195 K N -0.213 120.261 120.400 0.123 0.000 2.437 195 K HA 0.323 4.644 4.320 0.002 0.000 0.198 195 K C 1.411 178.066 176.600 0.092 0.000 1.024 195 K CA 0.372 56.728 56.287 0.116 0.000 1.148 195 K CB 0.343 32.877 32.500 0.057 0.000 0.860 195 K HN 0.224 nan 8.250 nan 0.000 0.515 196 G N 1.297 110.107 108.800 0.018 0.000 2.176 196 G HA2 -0.237 3.724 3.960 0.002 0.000 0.252 196 G HA3 -0.237 3.724 3.960 0.002 0.000 0.252 196 G C -0.372 174.294 174.900 -0.390 0.000 1.024 196 G CA -0.058 44.932 45.100 -0.184 0.000 0.755 196 G HN 0.174 nan 8.290 nan 0.000 0.507 197 Q N -0.792 118.811 119.800 -0.328 0.000 2.245 197 Q HA 0.675 5.016 4.340 0.002 0.000 0.256 197 Q C 0.089 175.868 176.000 -0.369 0.000 0.942 197 Q CA -0.657 54.967 55.803 -0.299 0.000 0.896 197 Q CB 1.061 29.738 28.738 -0.102 0.000 1.272 197 Q HN 0.216 nan 8.270 nan 0.000 0.442 198 F N 0.154 120.078 119.950 -0.043 0.000 2.375 198 F HA 0.175 4.703 4.527 0.001 0.000 0.333 198 F C 1.409 177.183 175.800 -0.042 0.000 1.104 198 F CA -0.393 57.575 58.000 -0.054 0.000 1.149 198 F CB 0.713 39.687 39.000 -0.044 0.000 1.190 198 F HN 0.255 nan 8.300 nan 0.000 0.533 199 V N 0.201 120.204 119.914 0.149 0.000 3.307 199 V HA 0.133 4.254 4.120 0.002 0.000 0.244 199 V C -0.332 175.800 176.094 0.065 0.000 1.196 199 V CA 0.508 62.852 62.300 0.074 0.000 1.132 199 V CB 0.579 32.415 31.823 0.022 0.000 0.875 199 V HN 0.759 nan 8.190 nan 0.000 0.468 200 E N -0.627 119.619 120.200 0.076 0.000 2.335 200 E HA 0.574 4.925 4.350 0.002 0.000 0.280 200 E C -1.855 174.742 176.600 -0.005 0.000 0.918 200 E CA -0.238 56.174 56.400 0.021 0.000 0.765 200 E CB 2.461 32.160 29.700 -0.002 0.000 1.218 200 E HN -0.097 nan 8.360 nan 0.000 0.425 201 V N 4.276 124.147 119.914 -0.072 0.000 2.623 201 V HA 0.483 4.604 4.120 0.002 0.000 0.304 201 V C -1.043 174.994 176.094 -0.094 0.000 1.054 201 V CA -0.671 61.548 62.300 -0.134 0.000 0.882 201 V CB 1.780 33.432 31.823 -0.284 0.000 1.002 201 V HN 0.696 nan 8.190 nan 0.000 0.424 202 Q N 3.304 123.054 119.800 -0.084 0.000 2.337 202 Q HA 0.613 4.954 4.340 0.002 0.000 0.260 202 Q C -0.712 175.240 176.000 -0.079 0.000 0.982 202 Q CA -0.387 55.380 55.803 -0.060 0.000 0.734 202 Q CB 2.028 30.737 28.738 -0.049 0.000 1.272 202 Q HN 0.924 nan 8.270 nan 0.000 0.461 203 G N 1.767 110.530 108.800 -0.062 0.000 2.461 203 G HA2 0.648 4.609 3.960 0.002 0.000 0.323 203 G HA3 0.648 4.609 3.960 0.002 0.000 0.323 203 G C -1.003 173.896 174.900 -0.002 0.000 1.229 203 G CA -0.299 44.711 45.100 -0.150 0.000 0.941 203 G HN 0.421 nan 8.290 nan 0.000 0.477 204 T N 0.808 115.334 114.554 -0.046 0.000 2.881 204 T HA 0.558 4.909 4.350 0.002 0.000 0.291 204 T C 0.467 175.227 174.700 0.100 0.000 0.990 204 T CA -0.316 61.833 62.100 0.081 0.000 0.976 204 T CB 1.660 70.541 68.868 0.022 0.000 0.970 204 T HN 0.787 nan 8.240 nan 0.000 0.438 205 G N 2.386 111.346 108.800 0.268 0.000 2.361 205 G HA2 0.395 4.356 3.960 0.002 0.000 0.260 205 G HA3 0.395 4.356 3.960 0.002 0.000 0.260 205 G C -0.162 174.791 174.900 0.087 0.000 1.261 205 G CA -0.420 44.806 45.100 0.211 0.000 0.897 205 G HN 0.598 nan 8.290 nan 0.000 0.499 206 E N 2.287 122.515 120.200 0.048 0.000 2.028 206 E HA 0.156 4.507 4.350 0.002 0.000 0.266 206 E C 0.225 176.834 176.600 0.015 0.000 0.962 206 E CA -0.504 55.907 56.400 0.018 0.000 0.784 206 E CB 1.317 31.014 29.700 -0.005 0.000 1.114 206 E HN 0.799 nan 8.360 nan 0.000 0.414 207 E N 0.757 120.966 120.200 0.015 0.000 2.971 207 E HA -0.272 4.079 4.350 0.002 0.000 0.278 207 E C -0.943 175.664 176.600 0.013 0.000 1.009 207 E CA 0.982 57.387 56.400 0.010 0.000 0.862 207 E CB -0.758 28.944 29.700 0.003 0.000 1.436 207 E HN 0.686 nan 8.360 nan 0.000 0.434 208 A N -1.607 121.228 122.820 0.025 0.000 2.511 208 A HA 0.808 5.128 4.320 0.002 0.000 0.293 208 A C -0.273 177.344 177.584 0.055 0.000 1.098 208 A CA -0.170 51.886 52.037 0.032 0.000 0.643 208 A CB 1.341 20.362 19.000 0.035 0.000 1.302 208 A HN 0.476 nan 8.150 nan 0.000 0.446 209 T N -1.736 112.854 114.554 0.060 0.000 2.865 209 T HA 0.842 5.193 4.350 0.002 0.000 0.294 209 T C -0.785 173.993 174.700 0.130 0.000 1.119 209 T CA -0.364 61.762 62.100 0.043 0.000 1.007 209 T CB 1.343 70.180 68.868 -0.051 0.000 1.225 209 T HN 1.791 nan 8.240 nan 0.000 0.515 210 F N -0.291 119.645 119.950 -0.023 0.000 2.565 210 F HA 0.818 5.346 4.527 0.002 0.000 0.313 210 F C 0.022 175.808 175.800 -0.023 0.000 1.091 210 F CA -1.146 56.839 58.000 -0.024 0.000 0.915 210 F CB 1.327 40.310 39.000 -0.028 0.000 1.208 210 F HN 0.846 nan 8.300 nan 0.000 0.453 211 S N 1.747 117.506 115.700 0.098 0.000 2.669 211 S HA 0.373 4.844 4.470 0.002 0.000 0.270 211 S C 1.006 175.657 174.600 0.085 0.000 1.225 211 S CA -0.508 57.706 58.200 0.024 0.000 0.991 211 S CB 1.559 64.775 63.200 0.028 0.000 0.987 211 S HN 0.972 nan 8.310 nan 0.000 0.552 212 R N 0.428 120.945 120.500 0.029 0.000 2.120 212 R HA -0.026 4.315 4.340 0.002 0.000 0.234 212 R C 2.314 178.649 176.300 0.058 0.000 1.123 212 R CA 1.436 57.564 56.100 0.048 0.000 0.975 212 R CB -1.067 29.239 30.300 0.010 0.000 0.866 212 R HN 0.833 nan 8.270 nan 0.000 0.446 213 A N 0.450 123.297 122.820 0.045 0.000 1.877 213 A HA -0.234 4.087 4.320 0.002 0.000 0.216 213 A C 2.030 179.642 177.584 0.048 0.000 1.186 213 A CA 1.588 53.648 52.037 0.038 0.000 0.620 213 A CB -0.496 18.521 19.000 0.028 0.000 0.822 213 A HN 0.491 nan 8.150 nan 0.000 0.443 214 Q N -1.199 118.644 119.800 0.072 0.000 2.119 214 Q HA -0.127 4.214 4.340 0.002 0.000 0.201 214 Q C 2.080 178.108 176.000 0.048 0.000 0.972 214 Q CA 1.295 57.137 55.803 0.066 0.000 0.847 214 Q CB -0.326 28.472 28.738 0.101 0.000 0.903 214 Q HN 0.570 nan 8.270 nan 0.000 0.433 215 L N 1.471 122.763 121.223 0.115 0.000 2.012 215 L HA -0.214 4.127 4.340 0.002 0.000 0.210 215 L C 1.635 178.510 176.870 0.009 0.000 1.073 215 L CA 1.812 56.691 54.840 0.066 0.000 0.748 215 L CB -0.673 41.491 42.059 0.174 0.000 0.891 215 L HN 0.172 nan 8.230 nan 0.000 0.431 216 N N -0.201 118.516 118.700 0.027 0.000 2.120 216 N HA -0.228 4.513 4.740 0.002 0.000 0.188 216 N C 1.824 177.346 175.510 0.020 0.000 1.024 216 N CA 1.524 54.587 53.050 0.023 0.000 0.852 216 N CB -0.160 38.345 38.487 0.030 0.000 1.003 216 N HN 0.566 nan 8.380 nan 0.000 0.424 217 E N 0.806 121.014 120.200 0.014 0.000 2.031 217 E HA -0.113 4.238 4.350 0.002 0.000 0.193 217 E C 2.101 178.698 176.600 -0.006 0.000 0.994 217 E CA 0.755 57.160 56.400 0.008 0.000 0.800 217 E CB -0.054 29.649 29.700 0.005 0.000 0.752 217 E HN 0.222 nan 8.360 nan 0.000 0.447 218 L N 0.574 121.779 121.223 -0.030 0.000 2.042 218 L HA -0.241 4.100 4.340 0.002 0.000 0.210 218 L C 2.600 179.450 176.870 -0.033 0.000 1.076 218 L CA 1.010 55.816 54.840 -0.056 0.000 0.749 218 L CB -0.348 41.638 42.059 -0.121 0.000 0.893 218 L HN 0.266 nan 8.230 nan 0.000 0.432 219 L N -0.777 120.435 121.223 -0.018 0.000 2.027 219 L HA -0.230 4.111 4.340 0.002 0.000 0.206 219 L C 2.323 179.244 176.870 0.084 0.000 1.074 219 L CA 1.084 55.945 54.840 0.034 0.000 0.745 219 L CB -0.615 41.461 42.059 0.028 0.000 0.898 219 L HN 0.291 nan 8.230 nan 0.000 0.433 220 D N 0.261 120.700 120.400 0.065 0.000 2.126 220 D HA -0.233 4.408 4.640 0.002 0.000 0.190 220 D C 2.158 178.489 176.300 0.052 0.000 1.001 220 D CA 1.780 55.820 54.000 0.066 0.000 0.841 220 D CB -0.087 40.742 40.800 0.048 0.000 0.949 220 D HN 0.353 nan 8.370 nan 0.000 0.446 221 A N 0.747 123.583 122.820 0.028 0.000 1.930 221 A HA -0.001 4.320 4.320 0.002 0.000 0.217 221 A C 2.294 179.884 177.584 0.009 0.000 1.175 221 A CA 2.198 54.244 52.037 0.014 0.000 0.627 221 A CB -0.611 18.387 19.000 -0.003 0.000 0.815 221 A HN 0.249 nan 8.150 nan 0.000 0.443 222 A N -0.218 122.607 122.820 0.008 0.000 1.930 222 A HA -0.135 4.186 4.320 0.002 0.000 0.217 222 A C 1.878 179.448 177.584 -0.024 0.000 1.175 222 A CA 1.538 53.573 52.037 -0.003 0.000 0.627 222 A CB -0.503 18.503 19.000 0.009 0.000 0.815 222 A HN 0.618 nan 8.150 nan 0.000 0.443 223 E N -0.273 119.924 120.200 -0.005 0.000 2.097 223 E HA -0.307 4.044 4.350 0.002 0.000 0.196 223 E C 2.231 178.795 176.600 -0.061 0.000 1.000 223 E CA 1.781 58.121 56.400 -0.100 0.000 0.804 223 E CB -0.169 29.531 29.700 -0.000 0.000 0.740 223 E HN 0.926 nan 8.360 nan 0.000 0.454 224 Q N -0.236 119.609 119.800 0.076 0.000 2.187 224 Q HA 0.013 4.354 4.340 0.002 0.000 0.199 224 Q C 2.139 178.184 176.000 0.076 0.000 0.957 224 Q CA 1.415 57.307 55.803 0.150 0.000 0.857 224 Q CB -0.763 28.039 28.738 0.107 0.000 0.929 224 Q HN 0.182 nan 8.270 nan 0.000 0.453 225 G N 1.546 110.354 108.800 0.014 0.000 2.446 225 G HA2 -0.209 3.752 3.960 0.002 0.000 0.217 225 G HA3 -0.209 3.752 3.960 0.002 0.000 0.217 225 G C 1.475 176.354 174.900 -0.035 0.000 1.168 225 G CA 1.137 46.230 45.100 -0.012 0.000 0.771 225 G HN 0.358 nan 8.290 nan 0.000 0.551 226 I N -0.355 120.160 120.570 -0.093 0.000 2.252 226 I HA -0.072 4.099 4.170 0.002 0.000 0.245 226 I C 2.424 178.447 176.117 -0.156 0.000 1.102 226 I CA 0.628 61.828 61.300 -0.166 0.000 1.385 226 I CB -0.249 37.595 38.000 -0.260 0.000 1.064 226 I HN 0.022 nan 8.210 nan 0.000 0.414 227 F N 1.290 121.193 119.950 -0.079 0.000 2.161 227 F HA -0.257 4.270 4.527 0.001 0.000 0.300 227 F C 2.678 178.424 175.800 -0.090 0.000 1.089 227 F CA 1.480 59.426 58.000 -0.091 0.000 1.282 227 F CB -0.853 38.098 39.000 -0.082 0.000 1.010 227 F HN 0.128 nan 8.300 nan 0.000 0.485 228 Q N -0.165 119.700 119.800 0.108 0.000 2.084 228 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 228 Q C 2.370 178.367 176.000 -0.006 0.000 0.978 228 Q CA 1.435 57.258 55.803 0.033 0.000 0.844 228 Q CB -0.436 28.313 28.738 0.018 0.000 0.898 228 Q HN 0.422 nan 8.270 nan 0.000 0.426 229 L N 0.279 121.488 121.223 -0.023 0.000 2.046 229 L HA -0.204 4.137 4.340 0.002 0.000 0.208 229 L C 2.310 179.154 176.870 -0.045 0.000 1.077 229 L CA 0.988 55.803 54.840 -0.041 0.000 0.747 229 L CB -0.365 41.661 42.059 -0.055 0.000 0.896 229 L HN 0.257 nan 8.230 nan 0.000 0.432 230 I N -0.356 120.180 120.570 -0.057 0.000 2.252 230 I HA -0.281 3.890 4.170 0.002 0.000 0.245 230 I C 2.088 178.129 176.117 -0.127 0.000 1.102 230 I CA 1.056 62.298 61.300 -0.096 0.000 1.385 230 I CB -0.376 37.559 38.000 -0.109 0.000 1.064 230 I HN 0.255 nan 8.210 nan 0.000 0.414 231 D N 1.110 121.463 120.400 -0.079 0.000 2.116 231 D HA -0.183 4.458 4.640 0.002 0.000 0.193 231 D C 2.182 178.447 176.300 -0.059 0.000 0.998 231 D CA 1.490 55.441 54.000 -0.081 0.000 0.836 231 D CB -0.222 40.550 40.800 -0.047 0.000 0.951 231 D HN 0.333 nan 8.370 nan 0.000 0.449 232 I N 0.556 121.103 120.570 -0.039 0.000 2.315 232 I HA -0.256 3.915 4.170 0.002 0.000 0.248 232 I C 2.436 178.551 176.117 -0.003 0.000 1.117 232 I CA 0.919 62.205 61.300 -0.024 0.000 1.404 232 I CB -0.204 37.776 38.000 -0.033 0.000 1.071 232 I HN -0.000 nan 8.210 nan 0.000 0.419 233 Q N 0.818 120.624 119.800 0.010 0.000 2.084 233 Q HA -0.229 4.112 4.340 0.002 0.000 0.202 233 Q C 2.216 178.275 176.000 0.099 0.000 0.978 233 Q CA 1.498 57.351 55.803 0.083 0.000 0.844 233 Q CB -0.096 28.735 28.738 0.154 0.000 0.898 233 Q HN 0.463 nan 8.270 nan 0.000 0.426 234 K N 0.747 121.156 120.400 0.015 0.000 2.063 234 K HA -0.187 4.134 4.320 0.002 0.000 0.208 234 K C 1.952 178.567 176.600 0.024 0.000 1.048 234 K CA 1.373 57.664 56.287 0.007 0.000 0.928 234 K CB -0.037 32.378 32.500 -0.142 0.000 0.713 234 K HN 0.245 nan 8.250 nan 0.000 0.442 235 E N 0.533 120.735 120.200 0.005 0.000 2.058 235 E HA -0.210 4.141 4.350 0.002 0.000 0.194 235 E C 2.070 178.687 176.600 0.028 0.000 0.997 235 E CA 1.256 57.662 56.400 0.011 0.000 0.801 235 E CB -0.142 29.561 29.700 0.004 0.000 0.746 235 E HN 0.353 nan 8.360 nan 0.000 0.450 236 A N 0.798 123.639 122.820 0.035 0.000 1.930 236 A HA -0.123 4.198 4.320 0.002 0.000 0.217 236 A C 2.112 179.731 177.584 0.058 0.000 1.175 236 A CA 0.975 53.037 52.037 0.042 0.000 0.627 236 A CB -0.444 18.579 19.000 0.038 0.000 0.815 236 A HN 0.146 nan 8.150 nan 0.000 0.443 237 L N -1.343 119.928 121.223 0.080 0.000 2.395 237 L HA 0.128 4.469 4.340 0.002 0.000 0.218 237 L C 1.907 178.815 176.870 0.064 0.000 1.130 237 L CA 0.413 55.307 54.840 0.091 0.000 0.826 237 L CB -0.739 41.413 42.059 0.154 0.000 0.941 237 L HN 0.650 nan 8.230 nan 0.000 0.451 238 G N 0.562 109.391 108.800 0.048 0.000 2.611 238 G HA2 -0.413 3.548 3.960 0.002 0.000 0.301 238 G HA3 -0.413 3.548 3.960 0.002 0.000 0.301 238 G C 0.518 175.426 174.900 0.014 0.000 1.233 238 G CA 0.477 45.593 45.100 0.027 0.000 0.993 238 G HN 0.256 nan 8.290 nan 0.000 0.553 239 D N 0.516 120.910 120.400 -0.010 0.000 2.310 239 D HA 0.016 4.657 4.640 0.002 0.000 0.212 239 D C 2.524 178.749 176.300 -0.124 0.000 0.965 239 D CA 0.944 54.908 54.000 -0.059 0.000 0.879 239 D CB -0.146 40.614 40.800 -0.066 0.000 0.921 239 D HN 0.468 nan 8.370 nan 0.000 0.510 240 I N 0.877 121.413 120.570 -0.056 0.000 2.423 240 I HA -0.239 3.932 4.170 0.002 0.000 0.254 240 I C 2.489 178.608 176.117 0.003 0.000 1.151 240 I CA 0.570 61.849 61.300 -0.034 0.000 1.421 240 I CB -0.330 37.708 38.000 0.065 0.000 1.079 240 I HN -0.016 nan 8.210 nan 0.000 0.431 241 V N -2.379 117.570 119.914 0.057 0.000 2.546 241 V HA -0.258 3.863 4.120 0.002 0.000 0.254 241 V C 2.242 178.389 176.094 0.087 0.000 1.076 241 V CA 2.211 64.599 62.300 0.147 0.000 1.087 241 V CB -0.940 30.984 31.823 0.169 0.000 0.674 241 V HN 0.327 nan 8.190 nan 0.000 0.470 242 S N -0.276 115.403 115.700 -0.035 0.000 2.447 242 S HA -0.077 4.394 4.470 0.002 0.000 0.233 242 S C 1.617 176.232 174.600 0.024 0.000 1.006 242 S CA 1.225 59.395 58.200 -0.051 0.000 0.957 242 S CB -0.545 62.565 63.200 -0.149 0.000 0.773 242 S HN 0.824 nan 8.310 nan 0.000 0.507 243 H N -0.020 119.082 119.070 0.054 0.000 2.539 243 H HA 0.398 4.955 4.556 0.002 0.000 0.269 243 H C 0.138 175.483 175.328 0.027 0.000 0.980 243 H CA -0.115 55.955 56.048 0.036 0.000 1.152 243 H CB -0.056 29.726 29.762 0.033 0.000 1.407 243 H HN 0.349 nan 8.280 nan 0.000 0.564 244 I N 0.608 121.261 120.570 0.138 0.000 2.530 244 I HA 0.193 4.364 4.170 0.002 0.000 0.297 244 I C 0.490 176.662 176.117 0.091 0.000 1.011 244 I CA -0.696 60.645 61.300 0.068 0.000 1.107 244 I CB 2.578 40.556 38.000 -0.038 0.000 1.285 244 I HN -0.075 nan 8.210 nan 0.000 0.436 245 E N 0.000 120.240 120.200 0.067 0.000 2.725 245 E HA 0.000 4.351 4.350 0.002 0.000 0.291 245 E CA 0.000 56.450 56.400 0.083 0.000 0.976 245 E CB 0.000 29.734 29.700 0.056 0.000 0.812 245 E HN 0.000 nan 8.360 nan 0.000 0.440