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 1jj2_1_J DATA FIRST_RESID 1 DATA SEQUENCE MEALGADVTQ GLEKGSLITC ADNTGARELK VISVHGYSGT KNRHPKAGLG DATA SEQUENCE DKITVSVTKG TPEMRRQVLE AVVVRQRKPI RRPDGTRVKF EDNAAVIVDE DATA SEQUENCE NEDPRGTELK GPIAREVAQR FGSVASAATM IV 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 0.000 176.284 176.300 -0.027 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 E N 1.116 121.275 120.200 -0.067 0.000 2.354 2 E HA 0.488 4.838 4.350 0.000 0.000 0.269 2 E C -0.345 176.218 176.600 -0.061 0.000 1.036 2 E CA -0.236 56.124 56.400 -0.066 0.000 0.876 2 E CB 1.349 30.993 29.700 -0.093 0.000 1.009 2 E HN 0.568 nan 8.360 nan 0.000 0.416 3 A N 3.904 126.701 122.820 -0.039 0.000 2.565 3 A HA -0.072 4.248 4.320 0.000 0.000 0.237 3 A C 1.029 178.590 177.584 -0.038 0.000 1.053 3 A CA 0.179 52.200 52.037 -0.027 0.000 0.755 3 A CB 0.172 19.162 19.000 -0.016 0.000 0.980 3 A HN 0.820 nan 8.150 nan 0.000 0.506 4 L N 2.376 123.582 121.223 -0.028 0.000 2.217 4 L HA 0.046 4.386 4.340 0.000 0.000 0.211 4 L C 1.865 178.727 176.870 -0.014 0.000 1.107 4 L CA 1.253 56.077 54.840 -0.028 0.000 0.783 4 L CB -0.336 41.719 42.059 -0.006 0.000 0.919 4 L HN 1.237 nan 8.230 nan 0.000 0.442 5 G N 0.095 108.891 108.800 -0.006 0.000 2.171 5 G HA2 -0.072 3.888 3.960 0.000 0.000 0.238 5 G HA3 -0.072 3.888 3.960 0.000 0.000 0.238 5 G C 0.015 174.921 174.900 0.010 0.000 1.039 5 G CA 0.159 45.259 45.100 -0.000 0.000 0.759 5 G HN 0.733 nan 8.290 nan 0.000 0.501 6 A N -0.797 122.031 122.820 0.014 0.000 2.583 6 A HA 0.593 4.913 4.320 0.000 0.000 0.298 6 A C -0.972 176.627 177.584 0.025 0.000 1.055 6 A CA -0.347 51.704 52.037 0.023 0.000 0.714 6 A CB 0.959 19.979 19.000 0.034 0.000 1.277 6 A HN 0.192 nan 8.150 nan 0.000 0.406 7 D N 1.137 121.553 120.400 0.026 0.000 2.264 7 D HA 0.495 5.135 4.640 0.000 0.000 0.250 7 D C -0.590 175.730 176.300 0.033 0.000 1.113 7 D CA 0.303 54.319 54.000 0.027 0.000 0.871 7 D CB 1.859 42.672 40.800 0.023 0.000 1.167 7 D HN 0.270 nan 8.370 nan 0.000 0.447 8 V N 2.161 122.095 119.914 0.033 0.000 2.604 8 V HA 0.281 4.401 4.120 0.000 0.000 0.305 8 V C 0.324 176.435 176.094 0.029 0.000 1.043 8 V CA -0.677 61.644 62.300 0.034 0.000 0.888 8 V CB 2.136 33.979 31.823 0.034 0.000 0.995 8 V HN 0.474 nan 8.190 nan 0.000 0.429 9 T N 3.905 118.476 114.554 0.028 0.000 2.853 9 T HA 0.303 4.653 4.350 0.000 0.000 0.317 9 T C -0.115 174.594 174.700 0.015 0.000 1.059 9 T CA -0.339 61.774 62.100 0.022 0.000 0.954 9 T CB 0.619 69.501 68.868 0.023 0.000 0.994 9 T HN 0.679 nan 8.240 nan 0.000 0.479 10 Q N 1.546 121.348 119.800 0.002 0.000 2.269 10 Q HA 0.297 4.637 4.340 0.000 0.000 0.300 10 Q C 1.320 177.314 176.000 -0.010 0.000 1.070 10 Q CA 0.417 56.211 55.803 -0.016 0.000 0.957 10 Q CB 0.294 29.001 28.738 -0.050 0.000 1.131 10 Q HN 0.829 nan 8.270 nan 0.000 0.377 11 G N 2.618 111.413 108.800 -0.008 0.000 3.324 11 G HA2 0.317 4.277 3.960 0.000 0.000 0.251 11 G HA3 0.317 4.277 3.960 0.000 0.000 0.251 11 G C -0.194 174.702 174.900 -0.006 0.000 1.072 11 G CA -0.139 44.961 45.100 0.001 0.000 0.787 11 G HN 0.394 nan 8.290 nan 0.000 0.537 12 L N -0.206 121.005 121.223 -0.021 0.000 2.323 12 L HA 0.696 5.036 4.340 0.000 0.000 0.265 12 L C -0.454 176.398 176.870 -0.030 0.000 1.012 12 L CA -0.971 53.854 54.840 -0.024 0.000 0.820 12 L CB 2.316 44.354 42.059 -0.036 0.000 1.334 12 L HN -0.012 nan 8.230 nan 0.000 0.427 13 E N 0.043 120.233 120.200 -0.016 0.000 2.433 13 E HA 0.289 4.639 4.350 0.000 0.000 0.273 13 E C -1.409 175.176 176.600 -0.025 0.000 0.950 13 E CA -1.123 55.273 56.400 -0.007 0.000 0.796 13 E CB 2.766 32.499 29.700 0.056 0.000 1.330 13 E HN 0.337 nan 8.360 nan 0.000 0.455 14 K N 0.185 120.568 120.400 -0.029 0.000 2.447 14 K HA 0.111 4.431 4.320 0.000 0.000 0.281 14 K C 0.632 177.201 176.600 -0.052 0.000 1.031 14 K CA 1.390 57.654 56.287 -0.039 0.000 1.019 14 K CB -0.077 32.402 32.500 -0.036 0.000 0.918 14 K HN 0.744 nan 8.250 nan 0.000 0.476 15 G N 2.236 111.011 108.800 -0.042 0.000 2.213 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.236 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.236 15 G C -0.073 174.809 174.900 -0.030 0.000 0.991 15 G CA 0.124 45.199 45.100 -0.042 0.000 0.629 15 G HN 0.638 nan 8.290 nan 0.000 0.517 16 S N 0.661 116.346 115.700 -0.025 0.000 2.572 16 S HA 0.553 5.023 4.470 0.000 0.000 0.279 16 S C 0.459 175.048 174.600 -0.019 0.000 1.341 16 S CA 0.017 58.206 58.200 -0.017 0.000 1.043 16 S CB 0.962 64.153 63.200 -0.016 0.000 0.887 16 S HN 0.441 nan 8.310 nan 0.000 0.516 17 L N 4.096 125.310 121.223 -0.015 0.000 2.296 17 L HA 0.636 4.976 4.340 0.000 0.000 0.286 17 L C -0.012 176.848 176.870 -0.017 0.000 1.023 17 L CA -0.466 54.364 54.840 -0.016 0.000 0.812 17 L CB 0.616 42.668 42.059 -0.012 0.000 1.223 17 L HN 0.624 nan 8.230 nan 0.000 0.421 18 I N -1.233 119.324 120.570 -0.022 0.000 3.042 18 I HA 0.565 4.735 4.170 0.000 0.000 0.310 18 I C -0.205 175.897 176.117 -0.026 0.000 1.117 18 I CA -0.679 60.606 61.300 -0.025 0.000 1.003 18 I CB 2.317 40.296 38.000 -0.034 0.000 1.228 18 I HN 0.274 nan 8.210 nan 0.000 0.443 19 T N 2.098 116.636 114.554 -0.026 0.000 2.907 19 T HA 0.114 4.464 4.350 0.000 0.000 0.298 19 T C -0.335 174.345 174.700 -0.034 0.000 1.017 19 T CA -0.095 61.991 62.100 -0.025 0.000 1.118 19 T CB 0.637 69.494 68.868 -0.019 0.000 0.948 19 T HN 0.644 nan 8.240 nan 0.000 0.531 20 C N 4.309 123.591 119.300 -0.030 0.000 2.200 20 C HA 0.608 5.068 4.460 0.000 0.000 0.328 20 C C 1.230 176.201 174.990 -0.032 0.000 1.148 20 C CA -0.945 58.052 59.018 -0.035 0.000 1.624 20 C CB -2.046 25.675 27.740 -0.032 0.000 2.167 20 C HN 0.961 nan 8.230 nan 0.000 0.484 21 A N 5.125 127.922 122.820 -0.038 0.000 3.029 21 A HA 0.433 4.753 4.320 0.000 0.000 0.251 21 A C 0.167 177.734 177.584 -0.028 0.000 1.749 21 A CA 0.134 52.153 52.037 -0.031 0.000 1.386 21 A CB -0.632 18.345 19.000 -0.038 0.000 1.043 21 A HN 0.992 nan 8.150 nan 0.000 0.638 22 D N -1.684 118.701 120.400 -0.025 0.000 2.768 22 D HA 0.146 4.786 4.640 0.000 0.000 0.327 22 D C -0.451 175.838 176.300 -0.018 0.000 1.302 22 D CA -0.537 53.449 54.000 -0.023 0.000 0.897 22 D CB 0.078 40.859 40.800 -0.030 0.000 1.420 22 D HN -0.005 nan 8.370 nan 0.000 0.494 23 N N -0.966 117.724 118.700 -0.016 0.000 2.538 23 N HA 0.061 4.801 4.740 0.000 0.000 0.291 23 N C 0.517 176.018 175.510 -0.014 0.000 1.323 23 N CA -0.007 53.035 53.050 -0.013 0.000 0.934 23 N CB -0.036 38.446 38.487 -0.010 0.000 1.255 23 N HN 0.507 nan 8.380 nan 0.000 0.509 24 T N -4.444 110.100 114.554 -0.018 0.000 3.055 24 T HA 0.231 4.581 4.350 0.000 0.000 0.265 24 T C 1.445 176.136 174.700 -0.016 0.000 1.111 24 T CA 0.956 63.044 62.100 -0.019 0.000 1.118 24 T CB -0.177 68.676 68.868 -0.024 0.000 0.909 24 T HN 0.421 nan 8.240 nan 0.000 0.501 25 G N 0.777 109.568 108.800 -0.015 0.000 2.184 25 G HA2 0.088 4.048 3.960 0.000 0.000 0.206 25 G HA3 0.088 4.048 3.960 0.000 0.000 0.206 25 G C 0.151 175.043 174.900 -0.014 0.000 0.995 25 G CA -0.246 44.846 45.100 -0.013 0.000 0.651 25 G HN 1.131 nan 8.290 nan 0.000 0.511 26 A N 0.137 122.947 122.820 -0.017 0.000 2.276 26 A HA 0.834 5.154 4.320 0.000 0.000 0.316 26 A C 1.037 178.610 177.584 -0.018 0.000 1.229 26 A CA 0.109 52.135 52.037 -0.018 0.000 0.851 26 A CB 0.644 19.631 19.000 -0.022 0.000 1.165 26 A HN 0.333 nan 8.150 nan 0.000 0.513 27 R N 1.037 121.528 120.500 -0.016 0.000 2.103 27 R HA 0.135 4.475 4.340 0.000 0.000 0.212 27 R C 0.407 176.697 176.300 -0.016 0.000 1.107 27 R CA 0.641 56.732 56.100 -0.015 0.000 1.025 27 R CB 0.300 30.593 30.300 -0.011 0.000 0.929 27 R HN 0.827 nan 8.270 nan 0.000 0.456 28 E N 1.093 121.284 120.200 -0.016 0.000 2.199 28 E HA 0.377 4.727 4.350 0.000 0.000 0.269 28 E C -1.314 175.273 176.600 -0.020 0.000 0.899 28 E CA -0.412 55.977 56.400 -0.017 0.000 0.772 28 E CB 1.281 30.973 29.700 -0.014 0.000 1.155 28 E HN -0.001 nan 8.360 nan 0.000 0.408 29 L N 3.797 125.006 121.223 -0.024 0.000 2.346 29 L HA 0.512 4.852 4.340 0.000 0.000 0.274 29 L C -0.323 176.532 176.870 -0.025 0.000 1.007 29 L CA -0.933 53.891 54.840 -0.027 0.000 0.818 29 L CB 1.869 43.908 42.059 -0.034 0.000 1.284 29 L HN 0.450 nan 8.230 nan 0.000 0.424 30 K N 2.513 122.899 120.400 -0.024 0.000 2.307 30 K HA 0.475 4.795 4.320 0.000 0.000 0.263 30 K C -1.002 175.583 176.600 -0.025 0.000 0.973 30 K CA -0.601 55.672 56.287 -0.023 0.000 0.846 30 K CB 1.715 34.202 32.500 -0.021 0.000 1.100 30 K HN 0.376 nan 8.250 nan 0.000 0.438 31 V N 6.599 126.496 119.914 -0.027 0.000 2.655 31 V HA 0.013 4.133 4.120 0.000 0.000 0.300 31 V C 1.277 177.356 176.094 -0.024 0.000 1.044 31 V CA 0.443 62.726 62.300 -0.028 0.000 1.095 31 V CB 0.747 32.550 31.823 -0.033 0.000 0.952 31 V HN 0.838 nan 8.190 nan 0.000 0.485 32 I N 1.709 122.269 120.570 -0.018 0.000 3.971 32 I HA 0.177 4.347 4.170 0.000 0.000 0.303 32 I C 0.613 176.729 176.117 -0.001 0.000 1.233 32 I CA 0.546 61.839 61.300 -0.011 0.000 1.346 32 I CB 0.797 38.792 38.000 -0.007 0.000 1.273 32 I HN 0.637 nan 8.210 nan 0.000 0.448 33 S N -0.182 115.521 115.700 0.005 0.000 2.565 33 S HA 0.489 4.959 4.470 0.000 0.000 0.269 33 S C -0.857 173.759 174.600 0.028 0.000 1.153 33 S CA -0.539 57.676 58.200 0.025 0.000 0.835 33 S CB 3.003 66.226 63.200 0.039 0.000 1.122 33 S HN -0.174 nan 8.310 nan 0.000 0.462 34 V N 2.258 122.199 119.914 0.046 0.000 2.384 34 V HA 0.355 4.475 4.120 0.000 0.000 0.287 34 V C -0.039 176.135 176.094 0.133 0.000 1.020 34 V CA -0.661 61.672 62.300 0.054 0.000 0.850 34 V CB 0.892 32.676 31.823 -0.065 0.000 0.987 34 V HN 0.975 nan 8.190 nan 0.000 0.436 35 H N 3.924 123.032 119.070 0.064 0.000 3.064 35 H HA 0.321 4.877 4.556 0.000 0.000 0.329 35 H C 1.341 176.736 175.328 0.111 0.000 1.020 35 H CA 1.744 57.838 56.048 0.078 0.000 1.402 35 H CB 0.608 30.409 29.762 0.065 0.000 1.379 35 H HN 1.073 nan 8.280 nan 0.000 0.594 36 G N 3.283 111.793 108.800 -0.484 0.000 2.187 36 G HA2 -0.337 3.623 3.960 0.000 0.000 0.261 36 G HA3 -0.337 3.623 3.960 0.000 0.000 0.261 36 G C -0.248 174.657 174.900 0.008 0.000 1.000 36 G CA 0.728 45.687 45.100 -0.234 0.000 0.718 36 G HN 0.774 nan 8.290 nan 0.000 0.519 37 Y N 1.191 121.449 120.300 -0.070 0.000 2.387 37 Y HA 0.610 5.160 4.550 0.000 0.000 0.336 37 Y C 0.191 176.077 175.900 -0.024 0.000 1.067 37 Y CA -0.744 57.341 58.100 -0.024 0.000 1.114 37 Y CB 2.000 40.462 38.460 0.003 0.000 1.208 37 Y HN 0.636 nan 8.280 nan 0.000 0.458 38 S N 3.862 119.039 115.700 -0.872 0.000 2.619 38 S HA 0.721 5.191 4.470 0.000 0.000 0.280 38 S C -0.270 173.748 174.600 -0.970 0.000 1.150 38 S CA -0.180 57.636 58.200 -0.639 0.000 0.978 38 S CB 1.154 64.170 63.200 -0.308 0.000 1.041 38 S HN 1.069 nan 8.310 nan 0.000 0.485 39 G N 1.366 109.799 108.800 -0.612 0.000 3.372 39 G HA2 0.663 4.623 3.960 0.000 0.000 0.178 39 G HA3 0.663 4.623 3.960 0.000 0.000 0.178 39 G C -0.071 174.756 174.900 -0.122 0.000 1.817 39 G CA 0.074 45.001 45.100 -0.288 0.000 0.996 39 G HN 1.120 nan 8.290 nan 0.000 0.559 40 T N -1.461 113.082 114.554 -0.018 0.000 2.786 40 T HA 0.364 4.714 4.350 0.000 0.000 0.316 40 T C -1.154 173.556 174.700 0.017 0.000 1.503 40 T CA -0.655 61.438 62.100 -0.011 0.000 1.019 40 T CB 1.405 70.269 68.868 -0.007 0.000 1.415 40 T HN 0.495 nan 8.240 nan 0.000 0.496 41 K N 2.361 122.767 120.400 0.010 0.000 2.511 41 K HA -0.063 4.257 4.320 0.000 0.000 0.277 41 K C 0.465 177.083 176.600 0.030 0.000 1.025 41 K CA 0.984 57.283 56.287 0.020 0.000 1.112 41 K CB -0.035 32.472 32.500 0.011 0.000 0.859 41 K HN 0.666 nan 8.250 nan 0.000 0.485 42 N N 0.834 119.563 118.700 0.049 0.000 2.961 42 N HA -0.237 4.503 4.740 0.000 0.000 0.223 42 N C -0.227 175.333 175.510 0.084 0.000 0.866 42 N CA 1.234 54.323 53.050 0.065 0.000 1.030 42 N CB -0.888 37.618 38.487 0.032 0.000 1.037 42 N HN 0.727 nan 8.380 nan 0.000 0.608 43 R N 1.700 122.247 120.500 0.078 0.000 2.347 43 R HA 0.133 4.473 4.340 0.000 0.000 0.304 43 R C -0.361 176.066 176.300 0.211 0.000 1.072 43 R CA -0.085 56.065 56.100 0.083 0.000 0.980 43 R CB 0.246 30.599 30.300 0.088 0.000 0.986 43 R HN 0.257 nan 8.270 nan 0.000 0.448 44 H N 5.584 124.689 119.070 0.059 0.000 2.899 44 H HA 0.108 4.664 4.556 -0.000 0.000 0.303 44 H C -1.727 173.637 175.328 0.059 0.000 1.042 44 H CA -1.951 54.126 56.048 0.048 0.000 1.479 44 H CB 0.586 30.359 29.762 0.019 0.000 1.493 44 H HN 0.483 nan 8.280 nan 0.000 0.534 45 P HA -0.068 nan 4.420 nan 0.000 0.262 45 P C -0.702 176.514 177.300 -0.140 0.000 1.182 45 P CA 0.320 63.481 63.100 0.101 0.000 0.761 45 P CB 0.712 32.502 31.700 0.149 0.000 0.795 46 K N 1.888 122.030 120.400 -0.431 0.000 2.203 46 K HA 0.866 5.186 4.320 0.000 0.000 0.251 46 K C -1.054 175.323 176.600 -0.372 0.000 0.944 46 K CA -1.188 54.918 56.287 -0.301 0.000 0.829 46 K CB 2.164 34.556 32.500 -0.180 0.000 1.125 46 K HN 0.378 nan 8.250 nan 0.000 0.430 47 A N 1.247 123.953 122.820 -0.189 0.000 2.486 47 A HA 0.812 5.132 4.320 0.000 0.000 0.300 47 A C -0.750 176.790 177.584 -0.073 0.000 1.048 47 A CA -0.344 51.612 52.037 -0.136 0.000 0.696 47 A CB 1.954 20.891 19.000 -0.105 0.000 1.278 47 A HN 0.927 nan 8.150 nan 0.000 0.405 48 G N -0.282 108.490 108.800 -0.047 0.000 3.021 48 G HA2 0.549 4.509 3.960 0.000 0.000 0.290 48 G HA3 0.549 4.509 3.960 0.000 0.000 0.290 48 G C -0.789 174.103 174.900 -0.014 0.000 1.291 48 G CA -0.930 44.154 45.100 -0.026 0.000 0.834 48 G HN 0.825 nan 8.290 nan 0.000 0.564 49 L N 0.948 122.163 121.223 -0.013 0.000 2.615 49 L HA 0.240 4.580 4.340 0.000 0.000 0.284 49 L C 1.713 178.606 176.870 0.038 0.000 1.237 49 L CA 1.928 56.761 54.840 -0.011 0.000 0.905 49 L CB 0.452 42.506 42.059 -0.008 0.000 1.149 49 L HN 1.404 nan 8.230 nan 0.000 0.499 50 G N 2.204 111.052 108.800 0.081 0.000 2.205 50 G HA2 -0.235 3.725 3.960 0.000 0.000 0.261 50 G HA3 -0.235 3.725 3.960 0.000 0.000 0.261 50 G C 0.132 175.182 174.900 0.251 0.000 0.980 50 G CA 0.029 45.240 45.100 0.185 0.000 0.632 50 G HN 0.633 nan 8.290 nan 0.000 0.533 51 D N 0.382 120.867 120.400 0.142 0.000 2.264 51 D HA 0.445 5.085 4.640 0.000 0.000 0.249 51 D C 0.385 176.748 176.300 0.104 0.000 1.070 51 D CA -0.014 54.068 54.000 0.136 0.000 0.912 51 D CB 1.314 42.150 40.800 0.060 0.000 1.193 51 D HN 0.327 nan 8.370 nan 0.000 0.427 52 K N 2.308 122.780 120.400 0.120 0.000 2.234 52 K HA 0.413 4.733 4.320 0.000 0.000 0.277 52 K C -0.344 176.282 176.600 0.043 0.000 1.038 52 K CA -0.511 55.771 56.287 -0.008 0.000 0.888 52 K CB 0.392 32.856 32.500 -0.060 0.000 1.091 52 K HN 0.461 nan 8.250 nan 0.000 0.467 53 I N 0.039 120.601 120.570 -0.013 0.000 2.693 53 I HA 0.472 4.642 4.170 0.000 0.000 0.303 53 I C -0.461 175.653 176.117 -0.005 0.000 1.025 53 I CA -0.798 60.505 61.300 0.006 0.000 1.086 53 I CB 2.250 40.237 38.000 -0.022 0.000 1.268 53 I HN 0.303 nan 8.210 nan 0.000 0.440 54 T N 3.815 118.376 114.554 0.013 0.000 2.909 54 T HA 0.650 5.000 4.350 0.000 0.000 0.286 54 T C -0.136 174.557 174.700 -0.011 0.000 1.002 54 T CA -0.289 61.813 62.100 0.004 0.000 1.074 54 T CB 1.666 70.546 68.868 0.019 0.000 0.984 54 T HN 0.473 nan 8.240 nan 0.000 0.495 55 V N 1.499 121.402 119.914 -0.019 0.000 3.206 55 V HA 0.783 4.903 4.120 0.000 0.000 0.305 55 V C -0.572 175.510 176.094 -0.020 0.000 1.257 55 V CA -1.125 61.161 62.300 -0.023 0.000 1.057 55 V CB 2.462 34.265 31.823 -0.033 0.000 1.075 55 V HN 0.992 nan 8.190 nan 0.000 0.443 56 S N 0.042 115.730 115.700 -0.020 0.000 2.542 56 S HA 0.785 5.255 4.470 0.000 0.000 0.293 56 S C -1.042 173.547 174.600 -0.019 0.000 1.089 56 S CA -0.701 57.489 58.200 -0.018 0.000 0.961 56 S CB 1.798 64.989 63.200 -0.015 0.000 1.062 56 S HN 0.596 nan 8.310 nan 0.000 0.483 57 V N 3.509 123.413 119.914 -0.018 0.000 2.432 57 V HA 0.269 4.389 4.120 0.000 0.000 0.271 57 V C 1.026 177.110 176.094 -0.015 0.000 1.046 57 V CA -0.127 62.162 62.300 -0.018 0.000 0.945 57 V CB 0.636 32.448 31.823 -0.018 0.000 0.992 57 V HN 1.144 nan 8.190 nan 0.000 0.471 58 T N 3.944 118.489 114.554 -0.015 0.000 3.010 58 T HA 0.145 4.495 4.350 0.000 0.000 0.252 58 T C 0.608 175.301 174.700 -0.012 0.000 1.047 58 T CA 0.797 62.889 62.100 -0.013 0.000 1.140 58 T CB 0.119 68.978 68.868 -0.014 0.000 0.885 58 T HN 0.516 nan 8.240 nan 0.000 0.464 59 K N 0.053 120.446 120.400 -0.012 0.000 2.426 59 K HA 0.614 4.934 4.320 0.000 0.000 0.251 59 K C -0.251 176.342 176.600 -0.011 0.000 0.941 59 K CA -0.662 55.618 56.287 -0.011 0.000 0.808 59 K CB 2.582 35.077 32.500 -0.010 0.000 1.265 59 K HN 0.280 nan 8.250 nan 0.000 0.432 60 G N 0.145 108.939 108.800 -0.010 0.000 2.320 60 G HA2 -0.070 3.890 3.960 0.000 0.000 0.274 60 G HA3 -0.070 3.890 3.960 0.000 0.000 0.274 60 G C -0.919 173.976 174.900 -0.009 0.000 1.324 60 G CA -0.669 44.425 45.100 -0.010 0.000 0.957 60 G HN 0.601 nan 8.290 nan 0.000 0.481 61 T N 0.117 114.665 114.554 -0.009 0.000 2.916 61 T HA 0.456 4.806 4.350 0.000 0.000 0.303 61 T C -1.036 173.659 174.700 -0.008 0.000 1.025 61 T CA -0.030 62.065 62.100 -0.008 0.000 1.142 61 T CB 1.438 70.301 68.868 -0.008 0.000 0.947 61 T HN 0.256 nan 8.240 nan 0.000 0.544 62 P HA -0.208 nan 4.420 nan 0.000 0.217 62 P C 1.656 178.952 177.300 -0.007 0.000 1.158 62 P CA 1.329 64.425 63.100 -0.007 0.000 0.887 62 P CB 0.080 31.777 31.700 -0.006 0.000 0.792 63 E N -1.578 118.617 120.200 -0.007 0.000 2.153 63 E HA -0.135 4.215 4.350 0.000 0.000 0.194 63 E C 1.857 178.452 176.600 -0.009 0.000 0.988 63 E CA 1.087 57.482 56.400 -0.008 0.000 0.811 63 E CB -0.465 29.231 29.700 -0.007 0.000 0.746 63 E HN 0.284 nan 8.360 nan 0.000 0.466 64 M N 0.167 119.761 119.600 -0.010 0.000 2.334 64 M HA 0.020 4.500 4.480 0.000 0.000 0.266 64 M C 1.101 177.394 176.300 -0.012 0.000 1.082 64 M CA 0.467 55.759 55.300 -0.012 0.000 1.141 64 M CB -0.481 32.111 32.600 -0.014 0.000 1.380 64 M HN -0.110 nan 8.290 nan 0.000 0.440 65 R N 0.780 121.273 120.500 -0.011 0.000 2.697 65 R HA -0.037 4.303 4.340 0.000 0.000 0.265 65 R C 0.634 176.928 176.300 -0.010 0.000 1.009 65 R CA 0.505 56.599 56.100 -0.011 0.000 1.099 65 R CB 0.359 30.654 30.300 -0.009 0.000 0.965 65 R HN 0.298 nan 8.270 nan 0.000 0.428 66 R N -0.135 120.359 120.500 -0.011 0.000 3.862 66 R HA -0.256 4.084 4.340 0.000 0.000 0.470 66 R C -0.340 175.954 176.300 -0.010 0.000 0.879 66 R CA 1.385 57.478 56.100 -0.010 0.000 1.508 66 R CB -0.960 29.335 30.300 -0.008 0.000 2.170 66 R HN 0.704 nan 8.270 nan 0.000 0.496 67 Q N 1.051 120.844 119.800 -0.011 0.000 2.364 67 Q HA 0.263 4.603 4.340 0.000 0.000 0.267 67 Q C -0.291 175.701 176.000 -0.013 0.000 0.999 67 Q CA 0.159 55.955 55.803 -0.012 0.000 0.886 67 Q CB 1.364 30.094 28.738 -0.013 0.000 1.243 67 Q HN -0.061 nan 8.270 nan 0.000 0.415 68 V N 5.435 125.342 119.914 -0.011 0.000 2.333 68 V HA 0.330 4.450 4.120 0.000 0.000 0.274 68 V C -0.015 176.071 176.094 -0.013 0.000 1.028 68 V CA -0.082 62.211 62.300 -0.011 0.000 0.851 68 V CB 0.347 32.166 31.823 -0.007 0.000 1.000 68 V HN 0.572 nan 8.190 nan 0.000 0.456 69 L N 3.342 124.554 121.223 -0.019 0.000 2.211 69 L HA 0.708 5.048 4.340 0.000 0.000 0.259 69 L C -0.178 176.674 176.870 -0.029 0.000 1.031 69 L CA -0.901 53.925 54.840 -0.024 0.000 0.877 69 L CB 1.899 43.939 42.059 -0.031 0.000 1.457 69 L HN 0.422 nan 8.230 nan 0.000 0.466 70 E N -0.436 119.739 120.200 -0.041 0.000 2.212 70 E HA 0.792 5.142 4.350 0.000 0.000 0.270 70 E C -1.320 175.227 176.600 -0.088 0.000 0.956 70 E CA -0.494 55.873 56.400 -0.056 0.000 0.825 70 E CB 2.213 31.878 29.700 -0.059 0.000 1.167 70 E HN 0.636 nan 8.360 nan 0.000 0.400 71 A N 1.686 124.438 122.820 -0.114 0.000 2.581 71 A HA 0.651 4.971 4.320 0.000 0.000 0.290 71 A C -1.703 175.751 177.584 -0.216 0.000 1.119 71 A CA -0.584 51.362 52.037 -0.152 0.000 0.670 71 A CB 1.530 20.465 19.000 -0.109 0.000 1.280 71 A HN 0.351 nan 8.150 nan 0.000 0.425 72 V N 0.605 120.364 119.914 -0.259 0.000 2.588 72 V HA 0.425 4.545 4.120 0.000 0.000 0.304 72 V C -0.426 175.566 176.094 -0.170 0.000 1.042 72 V CA -0.613 61.498 62.300 -0.314 0.000 0.877 72 V CB 1.815 33.248 31.823 -0.651 0.000 0.996 72 V HN 0.757 nan 8.190 nan 0.000 0.425 73 V N 5.973 125.827 119.914 -0.099 0.000 2.446 73 V HA 0.103 4.223 4.120 0.000 0.000 0.276 73 V C 0.912 176.955 176.094 -0.085 0.000 1.030 73 V CA 0.320 62.570 62.300 -0.083 0.000 1.033 73 V CB 1.118 32.905 31.823 -0.059 0.000 0.993 73 V HN 0.730 nan 8.190 nan 0.000 0.477 74 V N 5.283 125.118 119.914 -0.133 0.000 3.431 74 V HA 0.254 4.374 4.120 0.000 0.000 0.253 74 V C 0.848 176.718 176.094 -0.374 0.000 1.184 74 V CA 0.848 63.045 62.300 -0.171 0.000 1.104 74 V CB -0.001 31.743 31.823 -0.131 0.000 0.799 74 V HN 0.844 nan 8.190 nan 0.000 0.462 75 R N 0.215 120.460 120.500 -0.425 0.000 2.643 75 R HA 0.611 4.951 4.340 0.000 0.000 0.269 75 R C -1.356 174.720 176.300 -0.374 0.000 1.037 75 R CA -0.511 55.125 56.100 -0.773 0.000 0.894 75 R CB 2.212 32.087 30.300 -0.709 0.000 1.238 75 R HN 0.392 nan 8.270 nan 0.000 0.459 76 Q N 1.178 120.821 119.800 -0.261 0.000 2.377 76 Q HA 0.435 4.775 4.340 0.000 0.000 0.279 76 Q C -0.372 175.710 176.000 0.136 0.000 1.049 76 Q CA -1.065 54.725 55.803 -0.023 0.000 0.825 76 Q CB 2.241 30.969 28.738 -0.016 0.000 1.401 76 Q HN 0.457 nan 8.270 nan 0.000 0.404 77 R N 0.413 120.973 120.500 0.101 0.000 2.115 77 R HA 0.003 4.343 4.340 0.000 0.000 0.226 77 R C 0.222 176.580 176.300 0.098 0.000 1.100 77 R CA 0.800 56.967 56.100 0.113 0.000 0.980 77 R CB -0.015 30.326 30.300 0.067 0.000 0.875 77 R HN 0.438 nan 8.270 nan 0.000 0.445 78 K N 1.995 122.440 120.400 0.075 0.000 2.401 78 K HA 0.086 4.406 4.320 0.000 0.000 0.278 78 K C -2.431 174.216 176.600 0.079 0.000 1.018 78 K CA -1.915 54.408 56.287 0.059 0.000 0.981 78 K CB 0.620 33.144 32.500 0.039 0.000 0.933 78 K HN -0.228 nan 8.250 nan 0.000 0.477 79 P HA 0.044 nan 4.420 nan 0.000 0.269 79 P C -0.760 176.578 177.300 0.064 0.000 1.217 79 P CA 0.092 63.227 63.100 0.059 0.000 0.783 79 P CB 0.311 32.030 31.700 0.032 0.000 0.898 80 I N -2.310 118.301 120.570 0.068 0.000 2.769 80 I HA 0.643 4.813 4.170 0.000 0.000 0.298 80 I C -0.799 175.344 176.117 0.044 0.000 1.128 80 I CA -1.478 59.860 61.300 0.064 0.000 1.031 80 I CB 2.891 40.947 38.000 0.093 0.000 1.235 80 I HN 0.109 nan 8.210 nan 0.000 0.423 81 R N 4.332 124.853 120.500 0.035 0.000 2.294 81 R HA 0.561 4.901 4.340 0.000 0.000 0.319 81 R C -0.783 175.531 176.300 0.024 0.000 0.984 81 R CA -0.617 55.497 56.100 0.024 0.000 0.861 81 R CB 1.346 31.657 30.300 0.019 0.000 1.104 81 R HN 0.769 nan 8.270 nan 0.000 0.451 82 R N 4.105 124.616 120.500 0.018 0.000 2.573 82 R HA 0.230 4.570 4.340 0.000 0.000 0.272 82 R C -1.722 174.585 176.300 0.011 0.000 1.009 82 R CA -2.012 54.099 56.100 0.017 0.000 1.059 82 R CB 1.008 31.317 30.300 0.015 0.000 1.112 82 R HN 0.491 nan 8.270 nan 0.000 0.517 83 P HA -0.252 nan 4.420 nan 0.000 0.218 83 P C 0.453 177.755 177.300 0.005 0.000 1.152 83 P CA 1.521 64.625 63.100 0.007 0.000 0.857 83 P CB 0.084 31.787 31.700 0.006 0.000 0.787 84 D N -1.991 118.412 120.400 0.004 0.000 2.336 84 D HA 0.022 4.662 4.640 0.000 0.000 0.229 84 D C 1.436 177.737 176.300 0.001 0.000 1.061 84 D CA 0.800 54.801 54.000 0.002 0.000 0.875 84 D CB -0.795 40.005 40.800 0.000 0.000 0.904 84 D HN 0.286 nan 8.370 nan 0.000 0.525 85 G N -0.207 108.595 108.800 0.003 0.000 2.253 85 G HA2 -0.278 3.682 3.960 0.000 0.000 0.251 85 G HA3 -0.278 3.682 3.960 0.000 0.000 0.251 85 G C 0.544 175.445 174.900 0.001 0.000 0.998 85 G CA 0.415 45.516 45.100 0.003 0.000 0.621 85 G HN 0.490 nan 8.290 nan 0.000 0.524 86 T N 2.948 117.502 114.554 -0.001 0.000 2.918 86 T HA 0.536 4.886 4.350 0.000 0.000 0.302 86 T C 0.595 175.293 174.700 -0.004 0.000 1.045 86 T CA -0.034 62.063 62.100 -0.006 0.000 1.114 86 T CB 0.983 69.844 68.868 -0.011 0.000 0.965 86 T HN 0.321 nan 8.240 nan 0.000 0.540 87 R N 1.273 121.768 120.500 -0.008 0.000 2.540 87 R HA 0.694 5.034 4.340 0.000 0.000 0.287 87 R C -1.020 175.267 176.300 -0.022 0.000 0.980 87 R CA -0.709 55.388 56.100 -0.004 0.000 0.966 87 R CB 1.442 31.741 30.300 -0.001 0.000 1.106 87 R HN 0.378 nan 8.270 nan 0.000 0.480 88 V N 2.729 122.635 119.914 -0.014 0.000 2.638 88 V HA 0.460 4.580 4.120 0.000 0.000 0.306 88 V C -0.404 175.663 176.094 -0.044 0.000 1.052 88 V CA -0.857 61.402 62.300 -0.069 0.000 0.885 88 V CB 2.129 33.916 31.823 -0.060 0.000 0.999 88 V HN 0.757 nan 8.190 nan 0.000 0.424 89 K N 3.167 123.478 120.400 -0.149 0.000 2.508 89 K HA 0.786 5.106 4.320 0.000 0.000 0.260 89 K C -1.735 174.745 176.600 -0.200 0.000 0.949 89 K CA -0.730 55.543 56.287 -0.024 0.000 0.834 89 K CB 2.359 34.871 32.500 0.020 0.000 1.365 89 K HN 0.273 nan 8.250 nan 0.000 0.437 90 F N 0.636 120.588 119.950 0.004 0.000 2.509 90 F HA 0.275 4.802 4.527 0.000 0.000 0.334 90 F C 1.782 177.583 175.800 0.003 0.000 1.060 90 F CA -1.001 57.002 58.000 0.004 0.000 0.997 90 F CB 1.173 40.175 39.000 0.005 0.000 1.271 90 F HN 0.766 nan 8.300 nan 0.000 0.488 91 E N 0.475 120.789 120.200 0.190 0.000 2.274 91 E HA -0.114 4.236 4.350 0.000 0.000 0.194 91 E C -0.392 176.265 176.600 0.096 0.000 0.996 91 E CA 1.010 57.472 56.400 0.103 0.000 0.840 91 E CB -0.116 29.629 29.700 0.075 0.000 0.772 91 E HN 0.778 nan 8.360 nan 0.000 0.491 92 D N -1.243 119.229 120.400 0.120 0.000 2.759 92 D HA 0.145 4.785 4.640 0.000 0.000 0.321 92 D C -0.801 175.522 176.300 0.039 0.000 1.267 92 D CA -0.726 53.312 54.000 0.063 0.000 0.933 92 D CB 0.037 40.861 40.800 0.039 0.000 1.431 92 D HN -0.202 nan 8.370 nan 0.000 0.504 93 N N -0.609 118.092 118.700 0.002 0.000 2.392 93 N HA 0.669 5.409 4.740 0.000 0.000 0.283 93 N C -0.994 174.484 175.510 -0.053 0.000 1.003 93 N CA -0.395 52.634 53.050 -0.034 0.000 0.892 93 N CB 1.811 40.284 38.487 -0.023 0.000 1.193 93 N HN 0.643 nan 8.380 nan 0.000 0.487 94 A N 0.773 123.537 122.820 -0.093 0.000 2.572 94 A HA 0.897 5.217 4.320 0.000 0.000 0.295 94 A C -1.369 176.154 177.584 -0.101 0.000 1.072 94 A CA -0.639 51.347 52.037 -0.086 0.000 0.691 94 A CB 1.689 20.640 19.000 -0.082 0.000 1.291 94 A HN 0.666 nan 8.150 nan 0.000 0.404 95 A N 0.301 123.071 122.820 -0.083 0.000 2.515 95 A HA 0.790 5.110 4.320 0.000 0.000 0.296 95 A C -1.347 176.186 177.584 -0.086 0.000 1.094 95 A CA -0.526 51.456 52.037 -0.092 0.000 0.718 95 A CB 1.548 20.497 19.000 -0.086 0.000 1.307 95 A HN 1.483 nan 8.150 nan 0.000 0.408 96 V N 2.274 122.126 119.914 -0.104 0.000 2.448 96 V HA 0.332 4.452 4.120 0.000 0.000 0.295 96 V C -0.045 175.982 176.094 -0.110 0.000 1.025 96 V CA -0.349 61.895 62.300 -0.094 0.000 0.859 96 V CB 1.467 33.235 31.823 -0.091 0.000 0.988 96 V HN 0.752 nan 8.190 nan 0.000 0.431 97 I N 4.684 125.202 120.570 -0.085 0.000 2.683 97 I HA 0.148 4.318 4.170 0.000 0.000 0.286 97 I C 0.057 176.116 176.117 -0.097 0.000 1.175 97 I CA 0.639 61.888 61.300 -0.085 0.000 1.429 97 I CB 0.783 38.747 38.000 -0.060 0.000 1.371 97 I HN 0.313 nan 8.210 nan 0.000 0.569 98 V N 5.711 125.556 119.914 -0.115 0.000 3.074 98 V HA 0.360 4.480 4.120 0.000 0.000 0.314 98 V C -0.541 175.501 176.094 -0.087 0.000 1.117 98 V CA -0.483 61.745 62.300 -0.121 0.000 1.014 98 V CB 2.484 34.185 31.823 -0.202 0.000 1.057 98 V HN 0.948 nan 8.190 nan 0.000 0.438 99 D N 0.602 120.960 120.400 -0.070 0.000 2.595 99 D HA 0.284 4.924 4.640 0.000 0.000 0.268 99 D C 0.827 177.100 176.300 -0.044 0.000 1.181 99 D CA -0.284 53.688 54.000 -0.047 0.000 1.085 99 D CB 0.477 41.258 40.800 -0.032 0.000 1.186 99 D HN 0.479 nan 8.370 nan 0.000 0.621 100 E N -0.771 119.413 120.200 -0.027 0.000 2.085 100 E HA -0.168 4.182 4.350 0.000 0.000 0.194 100 E C 1.165 177.755 176.600 -0.016 0.000 0.994 100 E CA 1.110 57.499 56.400 -0.018 0.000 0.801 100 E CB -0.233 29.462 29.700 -0.007 0.000 0.743 100 E HN 0.385 nan 8.360 nan 0.000 0.453 101 N N 0.519 119.213 118.700 -0.012 0.000 2.467 101 N HA -0.051 4.689 4.740 0.000 0.000 0.184 101 N C -0.295 175.218 175.510 0.006 0.000 1.106 101 N CA 0.460 53.510 53.050 0.000 0.000 0.892 101 N CB 0.398 38.887 38.487 0.003 0.000 0.969 101 N HN 0.239 nan 8.380 nan 0.000 0.454 102 E N -0.283 119.904 120.200 -0.021 0.000 3.435 102 E HA -0.114 4.236 4.350 0.000 0.000 0.312 102 E C -1.235 175.347 176.600 -0.031 0.000 0.869 102 E CA 0.333 56.709 56.400 -0.040 0.000 1.112 102 E CB -1.298 28.433 29.700 0.052 0.000 1.561 102 E HN 0.340 nan 8.360 nan 0.000 0.417 103 D N 1.940 122.325 120.400 -0.025 0.000 2.225 103 D HA 0.179 4.819 4.640 0.000 0.000 0.248 103 D C -2.084 174.193 176.300 -0.038 0.000 1.096 103 D CA -1.541 52.448 54.000 -0.018 0.000 0.863 103 D CB 0.882 41.676 40.800 -0.009 0.000 1.156 103 D HN -0.070 nan 8.370 nan 0.000 0.450 104 P HA -0.033 nan 4.420 nan 0.000 0.262 104 P C 0.687 177.965 177.300 -0.037 0.000 1.182 104 P CA -0.042 63.030 63.100 -0.047 0.000 0.761 104 P CB 1.065 32.743 31.700 -0.036 0.000 0.795 105 R N 2.824 123.299 120.500 -0.042 0.000 2.152 105 R HA -0.037 4.303 4.340 0.000 0.000 0.232 105 R C 1.147 177.432 176.300 -0.026 0.000 1.117 105 R CA 1.279 57.360 56.100 -0.033 0.000 0.981 105 R CB -0.310 29.968 30.300 -0.036 0.000 0.870 105 R HN 0.631 nan 8.270 nan 0.000 0.451 106 G N -1.678 107.106 108.800 -0.027 0.000 2.537 106 G HA2 0.202 4.162 3.960 0.000 0.000 0.297 106 G HA3 0.202 4.162 3.960 0.000 0.000 0.297 106 G C 0.107 174.998 174.900 -0.016 0.000 1.310 106 G CA -0.294 44.794 45.100 -0.020 0.000 1.027 106 G HN 0.122 nan 8.290 nan 0.000 0.505 107 T N -0.320 114.227 114.554 -0.012 0.000 3.000 107 T HA 0.239 4.589 4.350 0.000 0.000 0.248 107 T C 0.364 175.060 174.700 -0.006 0.000 1.034 107 T CA 0.583 62.678 62.100 -0.008 0.000 1.060 107 T CB 0.126 68.991 68.868 -0.006 0.000 0.983 107 T HN 0.534 nan 8.240 nan 0.000 0.482 108 E N 0.714 120.910 120.200 -0.008 0.000 2.293 108 E HA 0.552 4.902 4.350 0.000 0.000 0.270 108 E C -1.423 175.172 176.600 -0.008 0.000 0.879 108 E CA -0.605 55.792 56.400 -0.005 0.000 0.756 108 E CB 2.411 32.109 29.700 -0.003 0.000 1.208 108 E HN 0.106 nan 8.360 nan 0.000 0.428 109 L N 2.423 123.643 121.223 -0.005 0.000 2.295 109 L HA 0.445 4.785 4.340 0.000 0.000 0.285 109 L C -0.225 176.644 176.870 -0.002 0.000 1.035 109 L CA -0.821 54.015 54.840 -0.008 0.000 0.806 109 L CB 1.020 43.075 42.059 -0.006 0.000 1.214 109 L HN 0.324 nan 8.230 nan 0.000 0.426 110 K N 2.564 122.961 120.400 -0.005 0.000 2.227 110 K HA 0.634 4.954 4.320 0.000 0.000 0.280 110 K C 0.329 176.933 176.600 0.007 0.000 1.041 110 K CA -0.273 56.015 56.287 0.002 0.000 0.905 110 K CB 1.570 34.069 32.500 -0.001 0.000 1.068 110 K HN 0.821 nan 8.250 nan 0.000 0.470 111 G N 3.520 112.331 108.800 0.019 0.000 2.781 111 G HA2 -0.170 3.790 3.960 0.000 0.000 0.683 111 G HA3 -0.170 3.790 3.960 0.000 0.000 0.683 111 G C -2.687 172.241 174.900 0.047 0.000 1.390 111 G CA -1.162 43.959 45.100 0.035 0.000 0.850 111 G HN 0.458 nan 8.290 nan 0.000 0.557 112 P HA 0.585 nan 4.420 nan 0.000 0.273 112 P C -0.019 177.349 177.300 0.113 0.000 1.250 112 P CA -0.088 63.082 63.100 0.117 0.000 0.793 112 P CB 0.817 32.620 31.700 0.172 0.000 1.011 113 I N -0.730 119.915 120.570 0.126 0.000 2.802 113 I HA 0.386 4.556 4.170 0.000 0.000 0.298 113 I C -0.054 176.153 176.117 0.149 0.000 1.176 113 I CA -1.422 59.918 61.300 0.068 0.000 1.025 113 I CB 2.267 40.286 38.000 0.032 0.000 1.243 113 I HN 0.318 nan 8.210 nan 0.000 0.424 114 A N 4.280 127.163 122.820 0.105 0.000 2.409 114 A HA 0.278 4.598 4.320 0.000 0.000 0.262 114 A C 1.360 179.016 177.584 0.119 0.000 1.113 114 A CA -0.307 51.857 52.037 0.212 0.000 0.790 114 A CB 0.241 19.351 19.000 0.184 0.000 1.046 114 A HN 0.970 nan 8.150 nan 0.000 0.496 115 R N 1.697 122.265 120.500 0.112 0.000 2.117 115 R HA -0.222 4.118 4.340 0.000 0.000 0.243 115 R C 0.800 177.128 176.300 0.048 0.000 1.143 115 R CA 2.139 58.279 56.100 0.067 0.000 0.968 115 R CB -0.398 29.935 30.300 0.054 0.000 0.863 115 R HN 0.672 nan 8.270 nan 0.000 0.444 116 E N 0.848 121.080 120.200 0.053 0.000 2.209 116 E HA -0.101 4.249 4.350 0.000 0.000 0.196 116 E C 1.881 178.486 176.600 0.009 0.000 0.993 116 E CA 1.372 57.788 56.400 0.026 0.000 0.819 116 E CB 0.010 29.731 29.700 0.036 0.000 0.745 116 E HN 0.233 nan 8.360 nan 0.000 0.477 117 V N 0.339 120.277 119.914 0.040 0.000 2.913 117 V HA -0.183 3.937 4.120 0.000 0.000 0.260 117 V C 2.058 178.180 176.094 0.047 0.000 1.098 117 V CA 1.398 63.742 62.300 0.074 0.000 1.121 117 V CB -0.698 31.198 31.823 0.121 0.000 0.714 117 V HN 0.326 nan 8.190 nan 0.000 0.487 118 A N -0.500 122.334 122.820 0.024 0.000 1.872 118 A HA -0.221 4.099 4.320 0.000 0.000 0.214 118 A C 2.103 179.659 177.584 -0.046 0.000 1.187 118 A CA 1.259 53.302 52.037 0.010 0.000 0.614 118 A CB -0.471 18.539 19.000 0.017 0.000 0.826 118 A HN 0.530 nan 8.150 nan 0.000 0.442 119 Q N -1.177 118.585 119.800 -0.064 0.000 2.576 119 Q HA -0.064 4.276 4.340 0.000 0.000 0.218 119 Q C 1.745 177.635 176.000 -0.184 0.000 0.983 119 Q CA 0.705 56.452 55.803 -0.093 0.000 0.920 119 Q CB -0.013 28.684 28.738 -0.069 0.000 0.973 119 Q HN 0.585 nan 8.270 nan 0.000 0.528 120 R N -1.720 118.596 120.500 -0.306 0.000 2.437 120 R HA 0.157 4.497 4.340 0.000 0.000 0.184 120 R C -0.330 175.519 176.300 -0.750 0.000 0.850 120 R CA 0.105 55.817 56.100 -0.647 0.000 1.073 120 R CB 0.877 30.538 30.300 -1.065 0.000 1.336 120 R HN 0.015 nan 8.270 nan 0.000 0.640 121 F N 0.418 120.358 119.950 -0.018 0.000 2.453 121 F HA 0.338 4.865 4.527 -0.000 0.000 0.358 121 F C 1.277 177.067 175.800 -0.016 0.000 1.129 121 F CA -0.820 57.167 58.000 -0.022 0.000 1.200 121 F CB 1.431 40.414 39.000 -0.029 0.000 1.431 121 F HN 0.113 nan 8.300 nan 0.000 0.503 122 G N 1.197 110.052 108.800 0.091 0.000 2.514 122 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 122 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 122 G C 1.855 176.794 174.900 0.066 0.000 1.198 122 G CA 1.372 46.506 45.100 0.057 0.000 0.780 122 G HN 0.571 nan 8.290 nan 0.000 0.565 123 S N 0.072 115.812 115.700 0.068 0.000 2.419 123 S HA -0.104 4.366 4.470 0.000 0.000 0.235 123 S C 2.245 176.872 174.600 0.045 0.000 1.019 123 S CA 1.576 59.804 58.200 0.046 0.000 0.982 123 S CB -0.407 62.814 63.200 0.036 0.000 0.789 123 S HN 0.139 nan 8.310 nan 0.000 0.490 124 V N 2.172 122.130 119.914 0.072 0.000 2.379 124 V HA -0.023 4.097 4.120 0.000 0.000 0.245 124 V C 3.132 179.257 176.094 0.051 0.000 1.044 124 V CA 1.500 63.830 62.300 0.050 0.000 1.036 124 V CB -1.434 30.426 31.823 0.063 0.000 0.664 124 V HN 0.667 nan 8.190 nan 0.000 0.453 125 A N 0.832 123.695 122.820 0.071 0.000 1.873 125 A HA -0.176 4.144 4.320 0.000 0.000 0.215 125 A C 2.337 179.942 177.584 0.036 0.000 1.186 125 A CA 1.960 54.029 52.037 0.053 0.000 0.616 125 A CB -0.819 18.213 19.000 0.052 0.000 0.823 125 A HN 0.682 nan 8.150 nan 0.000 0.442 126 S N -0.848 114.871 115.700 0.032 0.000 2.805 126 S HA 0.388 4.858 4.470 0.000 0.000 0.230 126 S C 0.953 175.564 174.600 0.018 0.000 0.968 126 S CA 0.736 58.950 58.200 0.023 0.000 0.976 126 S CB -0.207 63.005 63.200 0.020 0.000 0.787 126 S HN 0.990 nan 8.310 nan 0.000 0.533 127 A N -0.259 122.572 122.820 0.018 0.000 2.551 127 A HA 0.792 5.112 4.320 0.000 0.000 0.252 127 A C 0.834 178.425 177.584 0.012 0.000 1.199 127 A CA 0.126 52.170 52.037 0.012 0.000 0.972 127 A CB -0.002 19.003 19.000 0.007 0.000 1.153 127 A HN 0.735 nan 8.150 nan 0.000 0.559 128 A N -0.253 122.578 122.820 0.018 0.000 2.371 128 A HA 0.534 4.854 4.320 0.000 0.000 0.257 128 A C 1.167 178.763 177.584 0.020 0.000 1.089 128 A CA 0.600 52.649 52.037 0.020 0.000 0.794 128 A CB 0.210 19.227 19.000 0.029 0.000 1.029 128 A HN 0.222 nan 8.150 nan 0.000 0.488 129 T N 1.500 116.067 114.554 0.021 0.000 2.866 129 T HA 0.175 4.525 4.350 0.000 0.000 0.250 129 T C 0.576 175.291 174.700 0.024 0.000 1.033 129 T CA 1.057 63.168 62.100 0.019 0.000 1.145 129 T CB -0.145 68.734 68.868 0.018 0.000 0.866 129 T HN 0.628 nan 8.240 nan 0.000 0.434 130 M N 1.054 120.674 119.600 0.033 0.000 2.321 130 M HA 0.522 5.002 4.480 0.000 0.000 0.315 130 M C -1.408 174.925 176.300 0.054 0.000 1.052 130 M CA -0.390 54.934 55.300 0.040 0.000 0.936 130 M CB 2.855 35.481 32.600 0.044 0.000 1.639 130 M HN 0.003 nan 8.290 nan 0.000 0.433 131 I N 3.331 123.933 120.570 0.053 0.000 2.448 131 I HA 0.407 4.577 4.170 0.000 0.000 0.281 131 I C -0.455 175.702 176.117 0.067 0.000 1.027 131 I CA -0.743 60.597 61.300 0.066 0.000 1.111 131 I CB 1.495 39.525 38.000 0.050 0.000 1.236 131 I HN 0.424 nan 8.210 nan 0.000 0.452 132 V N 0.000 119.972 119.914 0.097 0.000 2.409 132 V HA 0.000 4.120 4.120 0.000 0.000 0.244 132 V CA 0.000 62.340 62.300 0.068 0.000 1.235 132 V CB 0.000 31.851 31.823 0.047 0.000 1.184 132 V HN 0.000 nan 8.190 nan 0.000 0.556