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 2eiv_1_H DATA FIRST_RESID 2 DATA SEQUENCE ERVAVVGVPM DLXXXXXGVD MGPSALRYAR LLEQLEDLGY TVEDLGDVPV DATA SEQUENCE SXXXXXXXXX XXLAYLEEIR AAALVLKERL AALPEGVFPI VLGGDHSLSM DATA SEQUENCE GSVAGAARGR RVGVVWVDAH ADFNTPETSX SGNVHGMPLA VLSGLGHPRL DATA SEQUENCE TEVFRAVDPK DVVLVGVRSL DPGEKRLLKE AGVRVYTMHE VDRLGVARIA DATA SEQUENCE EEVLKHLQGL PLHVSLDADV LDPTLAPGVG TPVPGGLTYR EAHLLMEILA DATA SEQUENCE ESGRVQSLDL VEVNPILDER NRTAEMLVGL ALSLLGKRIF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.740 176.600 0.233 0.000 1.382 2 E CA 0.000 56.508 56.400 0.180 0.000 0.976 2 E CB 0.000 29.707 29.700 0.011 0.000 0.812 3 R N 0.658 121.293 120.500 0.226 0.000 2.621 3 R HA 0.791 5.128 4.340 -0.005 0.000 0.292 3 R C -1.431 174.966 176.300 0.162 0.000 0.969 3 R CA -1.003 55.197 56.100 0.167 0.000 0.887 3 R CB 2.680 33.045 30.300 0.108 0.000 1.180 3 R HN -0.028 nan 8.270 nan 0.000 0.450 4 V N 1.690 121.670 119.914 0.110 0.000 2.686 4 V HA 0.632 4.749 4.120 -0.005 0.000 0.306 4 V C -0.841 175.287 176.094 0.057 0.000 1.065 4 V CA -0.837 61.507 62.300 0.073 0.000 0.894 4 V CB 1.984 33.762 31.823 -0.075 0.000 1.004 4 V HN 0.918 nan 8.190 nan 0.000 0.424 5 A N 4.203 127.065 122.820 0.070 0.000 2.317 5 A HA 0.894 5.212 4.320 -0.005 0.000 0.327 5 A C -0.922 176.684 177.584 0.037 0.000 1.178 5 A CA -0.561 51.503 52.037 0.044 0.000 0.817 5 A CB 1.593 20.616 19.000 0.039 0.000 1.189 5 A HN 0.724 nan 8.150 nan 0.000 0.489 6 V N 2.941 122.867 119.914 0.020 0.000 2.407 6 V HA 0.534 4.651 4.120 -0.005 0.000 0.291 6 V C -0.462 175.637 176.094 0.009 0.000 1.018 6 V CA -0.513 61.794 62.300 0.012 0.000 0.842 6 V CB 1.295 33.118 31.823 -0.000 0.000 0.996 6 V HN 0.824 nan 8.190 nan 0.000 0.426 7 V N 4.734 124.653 119.914 0.009 0.000 2.604 7 V HA 0.949 5.066 4.120 -0.005 0.000 0.305 7 V C 0.278 176.375 176.094 0.004 0.000 1.043 7 V CA 0.067 62.371 62.300 0.008 0.000 0.888 7 V CB 1.931 33.761 31.823 0.012 0.000 0.995 7 V HN 0.917 nan 8.190 nan 0.000 0.429 8 G N 4.520 113.322 108.800 0.004 0.000 2.379 8 G HA2 0.583 4.540 3.960 -0.005 0.000 0.327 8 G HA3 0.583 4.540 3.960 -0.005 0.000 0.327 8 G C -1.047 173.851 174.900 -0.002 0.000 1.145 8 G CA -0.471 44.629 45.100 -0.000 0.000 0.905 8 G HN 1.024 nan 8.290 nan 0.000 0.466 9 V N 3.323 123.232 119.914 -0.009 0.000 2.276 9 V HA 0.275 4.392 4.120 -0.005 0.000 0.268 9 V C -1.890 174.190 176.094 -0.023 0.000 1.032 9 V CA -1.547 60.745 62.300 -0.014 0.000 0.810 9 V CB 1.412 33.226 31.823 -0.015 0.000 1.060 9 V HN 0.700 nan 8.190 nan 0.000 0.446 10 P HA 0.068 nan 4.420 nan 0.000 0.238 10 P C -0.053 177.219 177.300 -0.047 0.000 1.714 10 P CA 0.168 63.249 63.100 -0.031 0.000 0.908 10 P CB 0.249 31.936 31.700 -0.022 0.000 1.893 11 M N 1.541 121.109 119.600 -0.054 0.000 2.277 11 M HA 0.275 4.752 4.480 -0.005 0.000 0.350 11 M C -0.318 175.922 176.300 -0.100 0.000 1.180 11 M CA 0.142 55.398 55.300 -0.073 0.000 1.103 11 M CB 1.131 33.695 32.600 -0.061 0.000 1.577 11 M HN -0.114 nan 8.290 nan 0.000 0.459 12 D N 6.640 126.960 120.400 -0.133 0.000 2.752 12 D HA 0.314 4.951 4.640 -0.005 0.000 0.242 12 D C -1.893 174.271 176.300 -0.226 0.000 1.295 12 D CA -0.088 53.815 54.000 -0.162 0.000 0.846 12 D CB 0.517 41.239 40.800 -0.131 0.000 1.454 12 D HN 0.636 nan 8.370 nan 0.000 0.535 20 V N -0.609 119.264 119.914 -0.068 0.000 3.078 20 V HA -0.020 4.097 4.120 -0.005 0.000 0.265 20 V C 2.117 178.172 176.094 -0.066 0.000 1.122 20 V CA 2.046 64.305 62.300 -0.069 0.000 1.141 20 V CB -0.248 31.520 31.823 -0.091 0.000 0.735 20 V HN 0.378 nan 8.190 nan 0.000 0.498 21 D N 0.400 120.759 120.400 -0.068 0.000 2.350 21 D HA -0.194 4.443 4.640 -0.005 0.000 0.216 21 D C 1.762 178.036 176.300 -0.043 0.000 0.968 21 D CA 1.173 55.138 54.000 -0.059 0.000 0.894 21 D CB -0.243 40.518 40.800 -0.065 0.000 0.909 21 D HN 0.526 nan 8.370 nan 0.000 0.520 22 M N 0.273 119.847 119.600 -0.043 0.000 2.556 22 M HA 0.188 4.665 4.480 -0.005 0.000 0.245 22 M C 2.114 178.398 176.300 -0.027 0.000 1.128 22 M CA 0.357 55.635 55.300 -0.036 0.000 1.069 22 M CB 0.432 33.003 32.600 -0.047 0.000 1.469 22 M HN 0.060 nan 8.290 nan 0.000 0.494 23 G N 2.478 111.260 108.800 -0.031 0.000 2.631 23 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.219 23 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.219 23 G C -1.024 173.872 174.900 -0.007 0.000 1.214 23 G CA 0.971 46.055 45.100 -0.027 0.000 0.785 23 G HN 0.309 nan 8.290 nan 0.000 0.596 24 P HA -0.073 nan 4.420 nan 0.000 0.217 24 P C 2.201 179.532 177.300 0.052 0.000 1.151 24 P CA 1.887 64.995 63.100 0.013 0.000 0.849 24 P CB -0.127 31.577 31.700 0.006 0.000 0.787 25 S N -0.924 114.814 115.700 0.064 0.000 2.406 25 S HA -0.048 4.419 4.470 -0.005 0.000 0.228 25 S C 1.991 176.723 174.600 0.220 0.000 1.020 25 S CA 1.176 59.465 58.200 0.149 0.000 0.965 25 S CB -0.787 62.461 63.200 0.080 0.000 0.798 25 S HN 0.161 nan 8.310 nan 0.000 0.488 26 A N 1.168 124.044 122.820 0.093 0.000 1.970 26 A HA 0.210 4.527 4.320 -0.005 0.000 0.216 26 A C 1.995 179.648 177.584 0.115 0.000 1.170 26 A CA 0.612 52.702 52.037 0.089 0.000 0.645 26 A CB -0.489 18.520 19.000 0.016 0.000 0.816 26 A HN 0.426 nan 8.150 nan 0.000 0.447 27 L N -0.869 120.398 121.223 0.072 0.000 2.141 27 L HA -0.133 4.204 4.340 -0.005 0.000 0.209 27 L C 2.797 179.697 176.870 0.049 0.000 1.094 27 L CA 1.027 55.893 54.840 0.043 0.000 0.763 27 L CB -0.332 41.734 42.059 0.011 0.000 0.908 27 L HN 0.342 nan 8.230 nan 0.000 0.437 28 R N -1.196 119.347 120.500 0.072 0.000 2.075 28 R HA -0.104 4.233 4.340 -0.005 0.000 0.226 28 R C 2.145 178.419 176.300 -0.044 0.000 1.114 28 R CA 1.175 57.275 56.100 0.001 0.000 0.972 28 R CB -0.365 29.920 30.300 -0.025 0.000 0.869 28 R HN 0.277 nan 8.270 nan 0.000 0.437 29 Y N 0.430 120.725 120.300 -0.008 0.000 2.574 29 Y HA -0.074 4.473 4.550 -0.005 0.000 0.294 29 Y C 1.969 177.867 175.900 -0.003 0.000 1.142 29 Y CA 0.706 58.802 58.100 -0.006 0.000 1.314 29 Y CB 0.092 38.548 38.460 -0.006 0.000 0.991 29 Y HN 0.118 nan 8.280 nan 0.000 0.555 30 A N 0.025 122.909 122.820 0.107 0.000 2.337 30 A HA 0.171 4.488 4.320 -0.005 0.000 0.227 30 A C 0.966 178.565 177.584 0.025 0.000 1.259 30 A CA -0.183 51.892 52.037 0.063 0.000 0.870 30 A CB -0.499 18.533 19.000 0.055 0.000 0.927 30 A HN 0.470 nan 8.150 nan 0.000 0.497 31 R N -2.207 118.291 120.500 -0.003 0.000 3.641 31 R HA -0.230 4.107 4.340 -0.005 0.000 0.286 31 R C 0.955 177.244 176.300 -0.018 0.000 1.153 31 R CA 0.635 56.721 56.100 -0.025 0.000 0.775 31 R CB -2.474 27.817 30.300 -0.015 0.000 1.215 31 R HN 0.550 nan 8.270 nan 0.000 0.474 32 L N 0.547 121.760 121.223 -0.017 0.000 1.997 32 L HA -0.224 4.113 4.340 -0.005 0.000 0.216 32 L C 1.991 178.845 176.870 -0.027 0.000 1.074 32 L CA 2.276 57.104 54.840 -0.021 0.000 0.763 32 L CB -0.431 41.614 42.059 -0.023 0.000 0.890 32 L HN 0.394 nan 8.230 nan 0.000 0.434 33 L N -0.329 120.875 121.223 -0.031 0.000 1.955 33 L HA -0.261 4.076 4.340 -0.005 0.000 0.213 33 L C 2.562 179.423 176.870 -0.015 0.000 1.072 33 L CA 2.168 56.992 54.840 -0.026 0.000 0.755 33 L CB -0.702 41.339 42.059 -0.031 0.000 0.888 33 L HN 0.329 nan 8.230 nan 0.000 0.432 34 E N -0.742 119.447 120.200 -0.018 0.000 2.171 34 E HA -0.275 4.072 4.350 -0.005 0.000 0.197 34 E C 2.118 178.719 176.600 0.002 0.000 0.997 34 E CA 1.333 57.727 56.400 -0.010 0.000 0.810 34 E CB -0.259 29.430 29.700 -0.019 0.000 0.738 34 E HN 0.568 nan 8.360 nan 0.000 0.467 35 Q N -0.348 119.453 119.800 0.001 0.000 2.378 35 Q HA 0.031 4.368 4.340 -0.005 0.000 0.205 35 Q C 2.001 178.017 176.000 0.027 0.000 0.954 35 Q CA 0.480 56.290 55.803 0.011 0.000 0.901 35 Q CB 0.109 28.852 28.738 0.008 0.000 0.981 35 Q HN 0.329 nan 8.270 nan 0.000 0.483 36 L N 0.308 121.546 121.223 0.026 0.000 2.127 36 L HA -0.117 4.220 4.340 -0.005 0.000 0.203 36 L C 2.061 179.020 176.870 0.148 0.000 1.080 36 L CA 0.978 55.859 54.840 0.068 0.000 0.768 36 L CB -0.049 41.995 42.059 -0.026 0.000 0.924 36 L HN 0.180 nan 8.230 nan 0.000 0.444 37 E N 0.020 120.270 120.200 0.083 0.000 2.077 37 E HA -0.244 4.103 4.350 -0.005 0.000 0.193 37 E C 1.604 178.230 176.600 0.042 0.000 0.989 37 E CA 1.361 57.801 56.400 0.067 0.000 0.800 37 E CB -0.071 29.650 29.700 0.034 0.000 0.746 37 E HN 0.393 nan 8.360 nan 0.000 0.452 38 D N 0.421 120.840 120.400 0.032 0.000 2.221 38 D HA -0.146 4.491 4.640 -0.005 0.000 0.204 38 D C 1.517 177.828 176.300 0.017 0.000 0.982 38 D CA 0.613 54.623 54.000 0.017 0.000 0.857 38 D CB 0.004 40.813 40.800 0.014 0.000 0.934 38 D HN 0.048 nan 8.370 nan 0.000 0.475 39 L N -1.289 119.963 121.223 0.049 0.000 2.591 39 L HA 0.266 4.603 4.340 -0.005 0.000 0.228 39 L C 1.552 178.389 176.870 -0.054 0.000 1.133 39 L CA 1.108 55.975 54.840 0.045 0.000 0.880 39 L CB 0.121 42.269 42.059 0.149 0.000 1.033 39 L HN 0.191 nan 8.230 nan 0.000 0.450 40 G N -2.597 106.168 108.800 -0.059 0.000 2.253 40 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.209 40 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.209 40 G C 0.160 174.937 174.900 -0.205 0.000 0.997 40 G CA 0.022 45.020 45.100 -0.170 0.000 0.640 40 G HN 0.273 nan 8.290 nan 0.000 0.496 41 Y N 2.202 122.481 120.300 -0.036 0.000 2.314 41 Y HA 0.486 5.032 4.550 -0.005 0.000 0.334 41 Y C 1.335 177.224 175.900 -0.019 0.000 1.266 41 Y CA 0.635 58.716 58.100 -0.032 0.000 1.391 41 Y CB 0.782 39.212 38.460 -0.051 0.000 1.306 41 Y HN 0.154 nan 8.280 nan 0.000 0.558 42 T N -0.017 114.634 114.554 0.161 0.000 2.767 42 T HA 0.606 4.953 4.350 -0.005 0.000 0.288 42 T C -0.736 174.020 174.700 0.094 0.000 0.963 42 T CA -0.838 61.316 62.100 0.091 0.000 1.019 42 T CB 0.660 69.565 68.868 0.062 0.000 0.923 42 T HN 0.327 nan 8.240 nan 0.000 0.468 43 V N 3.336 123.287 119.914 0.061 0.000 2.409 43 V HA 0.463 4.580 4.120 -0.005 0.000 0.291 43 V C 0.069 176.178 176.094 0.025 0.000 1.020 43 V CA -0.871 61.453 62.300 0.040 0.000 0.848 43 V CB 1.362 33.198 31.823 0.022 0.000 0.990 43 V HN 1.031 nan 8.190 nan 0.000 0.430 44 E N 3.331 123.546 120.200 0.025 0.000 2.151 44 E HA 0.356 4.703 4.350 -0.005 0.000 0.275 44 E C -1.215 175.393 176.600 0.013 0.000 0.936 44 E CA -0.671 55.740 56.400 0.019 0.000 0.777 44 E CB 1.557 31.271 29.700 0.024 0.000 1.108 44 E HN 0.644 nan 8.360 nan 0.000 0.401 45 D N 4.816 125.219 120.400 0.006 0.000 2.347 45 D HA 0.133 4.770 4.640 -0.005 0.000 0.235 45 D C 0.765 177.068 176.300 0.005 0.000 1.149 45 D CA -0.326 53.675 54.000 0.002 0.000 0.850 45 D CB 1.074 41.869 40.800 -0.007 0.000 1.061 45 D HN 0.589 nan 8.370 nan 0.000 0.487 46 L N 2.916 124.144 121.223 0.009 0.000 2.395 46 L HA 0.242 4.579 4.340 -0.005 0.000 0.218 46 L C 1.595 178.470 176.870 0.009 0.000 1.130 46 L CA 0.405 55.251 54.840 0.010 0.000 0.826 46 L CB -0.839 41.228 42.059 0.014 0.000 0.941 46 L HN 0.666 nan 8.230 nan 0.000 0.451 47 G N 0.177 108.981 108.800 0.006 0.000 2.545 47 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.216 47 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.216 47 G C -1.223 173.682 174.900 0.008 0.000 1.314 47 G CA -0.581 44.523 45.100 0.007 0.000 0.906 47 G HN 0.141 nan 8.290 nan 0.000 0.563 48 D N -0.350 120.056 120.400 0.009 0.000 2.168 48 D HA 0.540 5.177 4.640 -0.005 0.000 0.246 48 D C 0.425 176.730 176.300 0.008 0.000 1.050 48 D CA -0.278 53.727 54.000 0.008 0.000 0.857 48 D CB 1.863 42.667 40.800 0.007 0.000 1.169 48 D HN 0.420 nan 8.370 nan 0.000 0.453 49 V N 4.668 124.587 119.914 0.008 0.000 2.521 49 V HA 0.186 4.303 4.120 -0.005 0.000 0.286 49 V C -1.748 174.350 176.094 0.007 0.000 1.034 49 V CA -1.069 61.238 62.300 0.011 0.000 1.045 49 V CB 0.685 32.516 31.823 0.013 0.000 0.974 49 V HN 0.498 nan 8.190 nan 0.000 0.480 50 P HA 0.156 nan 4.420 nan 0.000 0.271 50 P C -0.836 176.466 177.300 0.003 0.000 1.216 50 P CA 0.014 63.118 63.100 0.006 0.000 0.776 50 P CB 1.101 32.807 31.700 0.009 0.000 0.881 51 V N 1.994 121.905 119.914 -0.004 0.000 2.398 51 V HA 0.401 4.519 4.120 -0.005 0.000 0.282 51 V C 1.057 177.142 176.094 -0.015 0.000 1.014 51 V CA -0.192 62.101 62.300 -0.012 0.000 0.838 51 V CB 0.734 32.541 31.823 -0.025 0.000 1.018 51 V HN 0.922 nan 8.190 nan 0.000 0.432 65 A N 0.358 123.163 122.820 -0.026 0.000 2.526 65 A HA 0.311 4.628 4.320 -0.005 0.000 0.267 65 A C -0.415 177.205 177.584 0.060 0.000 1.095 65 A CA 0.735 52.720 52.037 -0.086 0.000 0.775 65 A CB -1.380 17.601 19.000 -0.032 0.000 1.036 65 A HN 0.611 nan 8.150 nan 0.000 0.510 66 Y N -0.304 119.992 120.300 -0.006 0.000 4.272 66 Y HA -0.253 4.294 4.550 -0.005 0.000 0.232 66 Y C 1.155 177.045 175.900 -0.016 0.000 1.149 66 Y CA 0.632 58.728 58.100 -0.006 0.000 1.961 66 Y CB -2.431 36.030 38.460 0.003 0.000 1.611 66 Y HN 0.642 nan 8.280 nan 0.000 0.682 67 L N 0.384 121.647 121.223 0.067 0.000 1.951 67 L HA -0.292 4.045 4.340 -0.005 0.000 0.222 67 L C 2.398 179.285 176.870 0.028 0.000 1.078 67 L CA 2.362 57.203 54.840 0.002 0.000 0.778 67 L CB -0.217 41.763 42.059 -0.131 0.000 0.893 67 L HN 0.274 nan 8.230 nan 0.000 0.436 68 E N -0.165 120.049 120.200 0.023 0.000 2.070 68 E HA -0.291 4.056 4.350 -0.005 0.000 0.197 68 E C 2.028 178.668 176.600 0.067 0.000 1.004 68 E CA 1.840 58.266 56.400 0.043 0.000 0.805 68 E CB -0.370 29.352 29.700 0.035 0.000 0.744 68 E HN 0.582 nan 8.360 nan 0.000 0.451 69 E N 0.518 120.765 120.200 0.078 0.000 2.065 69 E HA -0.210 4.137 4.350 -0.005 0.000 0.201 69 E C 2.108 178.744 176.600 0.059 0.000 1.016 69 E CA 1.265 57.706 56.400 0.068 0.000 0.818 69 E CB -0.333 29.412 29.700 0.074 0.000 0.749 69 E HN 0.155 nan 8.360 nan 0.000 0.453 70 I N 0.596 121.202 120.570 0.060 0.000 2.076 70 I HA -0.310 3.858 4.170 -0.005 0.000 0.237 70 I C 2.484 178.653 176.117 0.087 0.000 1.059 70 I CA 1.669 62.996 61.300 0.046 0.000 1.317 70 I CB -0.637 37.388 38.000 0.041 0.000 1.037 70 I HN 0.061 nan 8.210 nan 0.000 0.398 71 R N 0.879 121.468 120.500 0.148 0.000 2.154 71 R HA -0.235 4.102 4.340 -0.005 0.000 0.248 71 R C 2.096 178.570 176.300 0.290 0.000 1.155 71 R CA 1.773 58.071 56.100 0.330 0.000 0.979 71 R CB -0.374 30.085 30.300 0.265 0.000 0.869 71 R HN 0.396 nan 8.270 nan 0.000 0.452 72 A N 0.847 123.759 122.820 0.153 0.000 1.841 72 A HA 0.010 4.327 4.320 -0.005 0.000 0.214 72 A C 2.449 180.099 177.584 0.110 0.000 1.195 72 A CA 1.433 53.537 52.037 0.111 0.000 0.611 72 A CB -0.918 18.124 19.000 0.070 0.000 0.835 72 A HN 0.541 nan 8.150 nan 0.000 0.443 73 A N -0.184 122.685 122.820 0.081 0.000 1.902 73 A HA 0.181 4.498 4.320 -0.005 0.000 0.217 73 A C 2.440 180.067 177.584 0.073 0.000 1.181 73 A CA 2.034 54.105 52.037 0.057 0.000 0.623 73 A CB -0.982 18.032 19.000 0.024 0.000 0.818 73 A HN 1.112 nan 8.150 nan 0.000 0.443 74 A N -1.184 121.686 122.820 0.083 0.000 2.067 74 A HA 0.089 4.406 4.320 -0.005 0.000 0.219 74 A C 1.988 179.747 177.584 0.290 0.000 1.158 74 A CA 1.471 53.525 52.037 0.028 0.000 0.661 74 A CB -0.376 18.444 19.000 -0.300 0.000 0.801 74 A HN 0.423 nan 8.150 nan 0.000 0.452 75 L N -0.533 120.913 121.223 0.372 0.000 2.049 75 L HA -0.040 4.297 4.340 -0.005 0.000 0.203 75 L C 2.539 179.510 176.870 0.167 0.000 1.074 75 L CA 1.538 56.559 54.840 0.302 0.000 0.749 75 L CB -0.758 41.395 42.059 0.157 0.000 0.907 75 L HN 0.180 nan 8.230 nan 0.000 0.439 76 V N -0.259 119.724 119.914 0.114 0.000 2.324 76 V HA -0.315 3.803 4.120 -0.005 0.000 0.250 76 V C 2.477 178.613 176.094 0.070 0.000 1.060 76 V CA 1.757 64.101 62.300 0.073 0.000 1.042 76 V CB -0.766 31.088 31.823 0.053 0.000 0.650 76 V HN 0.436 nan 8.190 nan 0.000 0.450 77 L N 0.608 121.877 121.223 0.077 0.000 1.943 77 L HA -0.204 4.133 4.340 -0.005 0.000 0.215 77 L C 2.520 179.435 176.870 0.075 0.000 1.074 77 L CA 2.461 57.337 54.840 0.060 0.000 0.759 77 L CB -0.960 41.123 42.059 0.040 0.000 0.888 77 L HN 0.256 nan 8.230 nan 0.000 0.433 78 K N -0.372 120.099 120.400 0.118 0.000 2.089 78 K HA -0.289 4.028 4.320 -0.005 0.000 0.210 78 K C 2.017 178.669 176.600 0.086 0.000 1.048 78 K CA 2.313 58.676 56.287 0.126 0.000 0.926 78 K CB -0.233 32.404 32.500 0.228 0.000 0.714 78 K HN 0.530 nan 8.250 nan 0.000 0.448 79 E N -0.058 120.189 120.200 0.079 0.000 2.058 79 E HA -0.217 4.130 4.350 -0.005 0.000 0.194 79 E C 2.145 178.769 176.600 0.041 0.000 0.997 79 E CA 1.479 57.910 56.400 0.051 0.000 0.801 79 E CB -0.082 29.644 29.700 0.043 0.000 0.746 79 E HN 0.161 nan 8.360 nan 0.000 0.450 80 R N 0.631 121.156 120.500 0.042 0.000 2.091 80 R HA -0.114 4.223 4.340 -0.005 0.000 0.238 80 R C 2.059 178.377 176.300 0.030 0.000 1.136 80 R CA 1.303 57.422 56.100 0.032 0.000 0.959 80 R CB -0.430 29.889 30.300 0.031 0.000 0.856 80 R HN 0.189 nan 8.270 nan 0.000 0.437 81 L N -0.616 120.628 121.223 0.034 0.000 2.093 81 L HA -0.054 4.283 4.340 -0.005 0.000 0.208 81 L C 2.426 179.310 176.870 0.024 0.000 1.085 81 L CA 1.387 56.243 54.840 0.027 0.000 0.755 81 L CB -0.800 41.278 42.059 0.032 0.000 0.904 81 L HN 0.330 nan 8.230 nan 0.000 0.435 82 A N 0.212 123.049 122.820 0.029 0.000 1.930 82 A HA -0.098 4.219 4.320 -0.005 0.000 0.217 82 A C 2.567 180.163 177.584 0.020 0.000 1.175 82 A CA 1.538 53.590 52.037 0.025 0.000 0.627 82 A CB -0.502 18.515 19.000 0.028 0.000 0.815 82 A HN 0.387 nan 8.150 nan 0.000 0.443 83 A N 0.141 122.974 122.820 0.021 0.000 1.841 83 A HA 0.042 4.359 4.320 -0.005 0.000 0.216 83 A C 1.138 178.733 177.584 0.018 0.000 1.199 83 A CA 0.796 52.844 52.037 0.019 0.000 0.621 83 A CB -1.061 17.950 19.000 0.019 0.000 0.835 83 A HN 0.526 nan 8.150 nan 0.000 0.445 84 L N 0.822 122.056 121.223 0.019 0.000 3.187 84 L HA -0.105 4.232 4.340 -0.005 0.000 0.348 84 L C -1.909 174.973 176.870 0.020 0.000 1.142 84 L CA -0.812 54.040 54.840 0.019 0.000 0.826 84 L CB -0.670 41.400 42.059 0.018 0.000 1.209 84 L HN 0.243 nan 8.230 nan 0.000 0.589 85 P HA -0.110 nan 4.420 nan 0.000 0.272 85 P C -0.289 177.027 177.300 0.026 0.000 1.210 85 P CA 0.368 63.483 63.100 0.024 0.000 0.789 85 P CB 0.417 32.134 31.700 0.027 0.000 0.849 86 E N 0.184 120.400 120.200 0.026 0.000 2.277 86 E HA 0.366 4.713 4.350 -0.005 0.000 0.274 86 E C 1.072 177.694 176.600 0.037 0.000 1.022 86 E CA 0.369 56.785 56.400 0.027 0.000 0.853 86 E CB 0.881 30.596 29.700 0.024 0.000 1.086 86 E HN 0.766 nan 8.360 nan 0.000 0.397 87 G N 1.532 110.358 108.800 0.044 0.000 2.176 87 G HA2 -0.252 3.705 3.960 -0.005 0.000 0.232 87 G HA3 -0.252 3.705 3.960 -0.005 0.000 0.232 87 G C 0.193 175.147 174.900 0.090 0.000 0.986 87 G CA 0.026 45.165 45.100 0.065 0.000 0.643 87 G HN 0.392 nan 8.290 nan 0.000 0.522 88 V N 1.579 121.537 119.914 0.074 0.000 2.461 88 V HA 0.545 4.662 4.120 -0.005 0.000 0.275 88 V C 0.435 176.591 176.094 0.103 0.000 1.047 88 V CA -0.471 61.886 62.300 0.094 0.000 0.955 88 V CB 1.189 33.050 31.823 0.063 0.000 0.988 88 V HN 0.324 nan 8.190 nan 0.000 0.471 89 F N 8.929 128.878 119.950 -0.002 0.000 2.427 89 F HA 0.519 5.043 4.527 -0.006 0.000 0.352 89 F C -1.973 173.797 175.800 -0.049 0.000 1.100 89 F CA -1.827 56.152 58.000 -0.035 0.000 1.191 89 F CB 1.410 40.360 39.000 -0.083 0.000 1.128 89 F HN 0.324 nan 8.300 nan 0.000 0.533 90 P HA 0.408 nan 4.420 nan 0.000 0.301 90 P C -1.164 176.132 177.300 -0.006 0.000 1.337 90 P CA -0.376 62.691 63.100 -0.053 0.000 0.889 90 P CB 2.351 33.989 31.700 -0.103 0.000 1.050 91 I N 2.919 123.526 120.570 0.061 0.000 2.439 91 I HA 0.225 4.392 4.170 -0.005 0.000 0.283 91 I C -0.243 175.879 176.117 0.008 0.000 1.023 91 I CA -1.080 60.251 61.300 0.052 0.000 1.100 91 I CB 2.173 40.208 38.000 0.060 0.000 1.238 91 I HN -0.017 nan 8.210 nan 0.000 0.445 92 V N 7.218 127.126 119.914 -0.010 0.000 2.368 92 V HA 0.320 4.437 4.120 -0.005 0.000 0.266 92 V C 0.263 176.343 176.094 -0.023 0.000 1.045 92 V CA -0.467 61.829 62.300 -0.007 0.000 0.899 92 V CB 0.822 32.650 31.823 0.008 0.000 1.006 92 V HN 0.465 nan 8.190 nan 0.000 0.470 93 L N 5.258 126.469 121.223 -0.019 0.000 2.276 93 L HA 0.825 5.162 4.340 -0.005 0.000 0.286 93 L C 0.821 177.673 176.870 -0.030 0.000 1.061 93 L CA 0.145 54.969 54.840 -0.028 0.000 0.807 93 L CB 0.969 43.019 42.059 -0.015 0.000 1.177 93 L HN 0.775 nan 8.230 nan 0.000 0.429 94 G N 1.246 110.017 108.800 -0.047 0.000 2.975 94 G HA2 0.694 4.651 3.960 -0.005 0.000 0.291 94 G HA3 0.694 4.651 3.960 -0.005 0.000 0.291 94 G C -0.299 174.566 174.900 -0.057 0.000 1.334 94 G CA 0.111 45.183 45.100 -0.047 0.000 0.843 94 G HN 0.660 nan 8.290 nan 0.000 0.548 95 G N -1.030 107.735 108.800 -0.059 0.000 2.851 95 G HA2 0.416 4.373 3.960 -0.005 0.000 0.208 95 G HA3 0.416 4.373 3.960 -0.005 0.000 0.208 95 G C -0.683 174.173 174.900 -0.073 0.000 1.894 95 G CA -0.094 44.963 45.100 -0.071 0.000 0.732 95 G HN 0.516 nan 8.290 nan 0.000 0.802 96 D N -0.165 120.190 120.400 -0.075 0.000 2.703 96 D HA 0.010 4.647 4.640 -0.005 0.000 0.225 96 D C 0.912 177.253 176.300 0.068 0.000 1.119 96 D CA 0.610 54.586 54.000 -0.039 0.000 0.845 96 D CB 0.539 41.316 40.800 -0.039 0.000 1.182 96 D HN 0.496 nan 8.370 nan 0.000 0.493 97 H N 0.704 119.808 119.070 0.056 0.000 2.559 97 H HA -0.057 4.496 4.556 -0.005 0.000 0.273 97 H C 1.392 176.797 175.328 0.129 0.000 1.000 97 H CA 0.366 56.469 56.048 0.092 0.000 1.195 97 H CB 0.511 30.386 29.762 0.187 0.000 1.368 97 H HN 0.263 nan 8.280 nan 0.000 0.592 98 S N 0.764 116.599 115.700 0.226 0.000 2.419 98 S HA -0.170 4.297 4.470 -0.005 0.000 0.233 98 S C 2.085 176.692 174.600 0.011 0.000 1.016 98 S CA 1.140 59.404 58.200 0.106 0.000 0.974 98 S CB -0.247 62.997 63.200 0.072 0.000 0.786 98 S HN 0.471 nan 8.310 nan 0.000 0.492 99 L N 1.001 122.238 121.223 0.023 0.000 2.187 99 L HA 0.059 4.396 4.340 -0.005 0.000 0.213 99 L C 2.023 178.877 176.870 -0.027 0.000 1.100 99 L CA 1.400 56.223 54.840 -0.029 0.000 0.765 99 L CB -1.511 40.545 42.059 -0.006 0.000 0.904 99 L HN 0.020 nan 8.230 nan 0.000 0.437 100 S N -0.278 115.471 115.700 0.080 0.000 2.387 100 S HA -0.216 4.251 4.470 -0.005 0.000 0.230 100 S C 1.898 176.502 174.600 0.006 0.000 1.035 100 S CA 2.073 60.351 58.200 0.129 0.000 1.014 100 S CB -0.381 63.029 63.200 0.350 0.000 0.836 100 S HN 0.533 nan 8.310 nan 0.000 0.466 101 M N 0.256 119.782 119.600 -0.123 0.000 2.082 101 M HA -0.156 4.321 4.480 -0.005 0.000 0.258 101 M C 2.476 178.507 176.300 -0.449 0.000 1.071 101 M CA 1.933 57.023 55.300 -0.350 0.000 1.103 101 M CB -1.200 30.985 32.600 -0.692 0.000 1.307 101 M HN 0.480 nan 8.290 nan 0.000 0.409 102 G N -0.009 108.450 108.800 -0.569 0.000 2.421 102 G HA2 -0.243 3.714 3.960 -0.005 0.000 0.216 102 G HA3 -0.243 3.714 3.960 -0.005 0.000 0.216 102 G C 1.643 176.535 174.900 -0.014 0.000 1.171 102 G CA 1.439 46.397 45.100 -0.237 0.000 0.775 102 G HN 0.579 nan 8.290 nan 0.000 0.543 103 S N 0.488 116.178 115.700 -0.018 0.000 2.344 103 S HA -0.129 4.338 4.470 -0.005 0.000 0.217 103 S C 2.294 176.903 174.600 0.015 0.000 1.033 103 S CA 1.609 59.833 58.200 0.041 0.000 1.017 103 S CB -0.887 62.370 63.200 0.095 0.000 0.941 103 S HN 0.114 nan 8.310 nan 0.000 0.430 104 V N 3.189 123.047 119.914 -0.094 0.000 2.317 104 V HA -0.234 3.883 4.120 -0.005 0.000 0.251 104 V C 3.149 179.188 176.094 -0.092 0.000 1.065 104 V CA 1.945 64.067 62.300 -0.296 0.000 1.049 104 V CB -1.745 29.890 31.823 -0.313 0.000 0.651 104 V HN 0.714 nan 8.190 nan 0.000 0.450 105 A N 0.512 123.337 122.820 0.008 0.000 1.835 105 A HA -0.111 4.206 4.320 -0.005 0.000 0.215 105 A C 2.486 180.107 177.584 0.063 0.000 1.199 105 A CA 2.080 54.163 52.037 0.075 0.000 0.615 105 A CB -1.496 17.628 19.000 0.206 0.000 0.838 105 A HN 0.535 nan 8.150 nan 0.000 0.444 106 G N -0.797 108.051 108.800 0.081 0.000 2.450 106 G HA2 0.012 3.969 3.960 -0.005 0.000 0.220 106 G HA3 0.012 3.969 3.960 -0.005 0.000 0.220 106 G C 1.537 176.462 174.900 0.042 0.000 1.130 106 G CA 1.422 46.562 45.100 0.066 0.000 0.760 106 G HN 0.929 nan 8.290 nan 0.000 0.557 107 A N 0.437 123.281 122.820 0.040 0.000 2.208 107 A HA 0.585 4.902 4.320 -0.005 0.000 0.209 107 A C 2.546 180.145 177.584 0.025 0.000 1.161 107 A CA 1.414 53.472 52.037 0.035 0.000 0.782 107 A CB -0.245 18.809 19.000 0.090 0.000 0.816 107 A HN 0.595 nan 8.150 nan 0.000 0.477 108 A N -0.132 122.701 122.820 0.022 0.000 2.014 108 A HA 0.055 4.372 4.320 -0.005 0.000 0.218 108 A C 1.416 179.011 177.584 0.017 0.000 1.163 108 A CA 0.877 52.925 52.037 0.019 0.000 0.652 108 A CB -0.313 18.696 19.000 0.015 0.000 0.808 108 A HN 0.550 nan 8.150 nan 0.000 0.449 109 R N -2.662 117.849 120.500 0.019 0.000 3.863 109 R HA -0.237 4.101 4.340 -0.005 0.000 0.313 109 R C 1.027 177.337 176.300 0.016 0.000 1.202 109 R CA 0.541 56.651 56.100 0.017 0.000 0.852 109 R CB -2.592 27.716 30.300 0.013 0.000 1.292 109 R HN 1.624 nan 8.270 nan 0.000 0.519 110 G N -0.550 108.261 108.800 0.017 0.000 2.179 110 G HA2 -0.361 3.596 3.960 -0.005 0.000 0.260 110 G HA3 -0.361 3.596 3.960 -0.005 0.000 0.260 110 G C 0.255 175.163 174.900 0.014 0.000 0.977 110 G CA 0.410 45.518 45.100 0.015 0.000 0.641 110 G HN 0.276 nan 8.290 nan 0.000 0.533 111 R N 0.706 121.216 120.500 0.016 0.000 2.577 111 R HA 0.481 4.818 4.340 -0.005 0.000 0.269 111 R C 0.633 176.943 176.300 0.018 0.000 1.084 111 R CA -1.409 54.700 56.100 0.016 0.000 1.163 111 R CB 0.264 30.574 30.300 0.018 0.000 1.100 111 R HN 0.262 nan 8.270 nan 0.000 0.547 112 R N 2.657 123.167 120.500 0.017 0.000 2.325 112 R HA 0.172 4.509 4.340 -0.005 0.000 0.323 112 R C -0.584 175.730 176.300 0.024 0.000 1.177 112 R CA -0.173 55.938 56.100 0.018 0.000 1.018 112 R CB -0.469 29.838 30.300 0.013 0.000 1.070 112 R HN 0.390 nan 8.270 nan 0.000 0.495 113 V N 0.964 120.896 119.914 0.030 0.000 2.881 113 V HA 0.858 4.976 4.120 -0.005 0.000 0.316 113 V C 0.189 176.317 176.094 0.057 0.000 1.070 113 V CA -0.810 61.516 62.300 0.044 0.000 0.976 113 V CB 1.834 33.687 31.823 0.051 0.000 1.038 113 V HN 0.632 nan 8.190 nan 0.000 0.446 114 G N 0.903 109.749 108.800 0.076 0.000 2.412 114 G HA2 0.596 4.553 3.960 -0.005 0.000 0.318 114 G HA3 0.596 4.553 3.960 -0.005 0.000 0.318 114 G C -1.098 173.887 174.900 0.141 0.000 1.146 114 G CA -0.687 44.472 45.100 0.097 0.000 0.882 114 G HN 1.069 nan 8.290 nan 0.000 0.501 115 V N 1.713 121.726 119.914 0.165 0.000 2.376 115 V HA 0.262 4.379 4.120 -0.005 0.000 0.287 115 V C -0.240 176.013 176.094 0.265 0.000 1.015 115 V CA -0.612 61.829 62.300 0.235 0.000 0.834 115 V CB 1.660 33.626 31.823 0.239 0.000 1.001 115 V HN 0.534 nan 8.190 nan 0.000 0.428 116 V N 4.772 124.843 119.914 0.262 0.000 2.320 116 V HA 0.249 4.366 4.120 -0.005 0.000 0.265 116 V C -0.130 176.143 176.094 0.298 0.000 1.048 116 V CA -0.495 61.947 62.300 0.236 0.000 0.865 116 V CB 0.932 32.846 31.823 0.151 0.000 1.043 116 V HN 0.896 nan 8.190 nan 0.000 0.474 117 W N 6.229 127.598 121.300 0.115 0.000 2.416 117 W HA 0.464 5.121 4.660 -0.006 0.000 0.318 117 W C -0.821 175.767 176.519 0.116 0.000 1.150 117 W CA -0.496 56.927 57.345 0.129 0.000 1.392 117 W CB 1.561 31.079 29.460 0.098 0.000 1.311 117 W HN 0.394 nan 8.180 nan 0.000 0.436 118 V N 6.745 126.678 119.914 0.030 0.000 2.288 118 V HA 0.196 4.313 4.120 -0.005 0.000 0.266 118 V C -0.066 176.013 176.094 -0.025 0.000 1.048 118 V CA -0.192 62.126 62.300 0.030 0.000 0.842 118 V CB 0.720 32.528 31.823 -0.024 0.000 1.064 118 V HN 0.446 nan 8.190 nan 0.000 0.472 119 D N 3.172 123.650 120.400 0.130 0.000 2.610 119 D HA 0.660 5.298 4.640 -0.005 0.000 0.271 119 D C 0.575 176.964 176.300 0.149 0.000 1.174 119 D CA -0.034 54.076 54.000 0.183 0.000 0.949 119 D CB 2.878 43.956 40.800 0.462 0.000 1.430 119 D HN 0.300 nan 8.370 nan 0.000 0.467 120 A N 0.226 123.088 122.820 0.070 0.000 2.095 120 A HA 0.157 4.474 4.320 -0.005 0.000 0.212 120 A C 0.379 177.835 177.584 -0.214 0.000 1.162 120 A CA 0.833 52.800 52.037 -0.116 0.000 0.753 120 A CB -0.303 18.545 19.000 -0.253 0.000 0.840 120 A HN 0.562 nan 8.150 nan 0.000 0.468 121 H N -3.148 116.040 119.070 0.198 0.000 2.630 121 H HA 0.644 5.197 4.556 -0.005 0.000 0.343 121 H C 1.015 176.477 175.328 0.223 0.000 1.232 121 H CA -0.078 56.081 56.048 0.185 0.000 1.294 121 H CB 1.552 31.429 29.762 0.191 0.000 1.746 121 H HN 0.071 nan 8.280 nan 0.000 0.593 122 A N -0.084 122.894 122.820 0.264 0.000 2.195 122 A HA 0.038 4.356 4.320 -0.005 0.000 0.210 122 A C 0.170 177.773 177.584 0.032 0.000 1.165 122 A CA 0.284 52.368 52.037 0.078 0.000 0.806 122 A CB -0.190 18.802 19.000 -0.013 0.000 0.847 122 A HN 0.839 nan 8.150 nan 0.000 0.482 123 D N -2.064 118.433 120.400 0.162 0.000 2.692 123 D HA -0.211 4.426 4.640 -0.005 0.000 0.233 123 D C -0.094 176.194 176.300 -0.020 0.000 1.172 123 D CA 0.865 54.905 54.000 0.067 0.000 0.636 123 D CB -1.316 39.577 40.800 0.156 0.000 1.028 123 D HN 0.502 nan 8.370 nan 0.000 0.419 124 F N 0.178 120.025 119.950 -0.171 0.000 2.683 124 F HA 0.219 4.743 4.527 -0.004 0.000 0.306 124 F C 0.837 176.566 175.800 -0.119 0.000 1.102 124 F CA -0.528 57.361 58.000 -0.186 0.000 1.244 124 F CB 0.262 39.149 39.000 -0.188 0.000 1.029 124 F HN -0.192 nan 8.300 nan 0.000 0.545 125 N N -0.202 118.449 118.700 -0.081 0.000 2.354 125 N HA 0.323 5.060 4.740 -0.005 0.000 0.246 125 N C 0.174 175.574 175.510 -0.184 0.000 1.285 125 N CA 0.612 53.596 53.050 -0.110 0.000 0.925 125 N CB 0.518 38.964 38.487 -0.068 0.000 1.174 125 N HN 0.145 nan 8.380 nan 0.000 0.478 126 T N -3.555 110.921 114.554 -0.131 0.000 2.888 126 T HA 0.409 4.756 4.350 -0.005 0.000 0.288 126 T C -2.269 172.399 174.700 -0.052 0.000 1.063 126 T CA -1.726 60.309 62.100 -0.109 0.000 1.010 126 T CB 1.689 70.492 68.868 -0.109 0.000 1.214 126 T HN 0.111 nan 8.240 nan 0.000 0.533 127 P HA 0.075 nan 4.420 nan 0.000 0.226 127 P C 1.010 178.305 177.300 -0.008 0.000 1.153 127 P CA 0.658 63.760 63.100 0.004 0.000 0.777 127 P CB 0.110 31.843 31.700 0.054 0.000 0.794 128 E N -1.009 119.179 120.200 -0.020 0.000 2.107 128 E HA -0.105 4.242 4.350 -0.005 0.000 0.191 128 E C 1.884 178.473 176.600 -0.018 0.000 0.982 128 E CA 1.708 58.096 56.400 -0.020 0.000 0.809 128 E CB -1.306 28.378 29.700 -0.025 0.000 0.756 128 E HN 0.334 nan 8.360 nan 0.000 0.459 129 T N -3.239 111.301 114.554 -0.024 0.000 3.067 129 T HA 0.272 4.619 4.350 -0.005 0.000 0.257 129 T C 0.735 175.426 174.700 -0.016 0.000 1.105 129 T CA 0.375 62.465 62.100 -0.016 0.000 1.104 129 T CB 0.281 69.141 68.868 -0.014 0.000 0.925 129 T HN 0.064 nan 8.240 nan 0.000 0.498 133 G N 0.859 109.649 108.800 -0.017 0.000 2.227 133 G HA2 -0.034 3.923 3.960 -0.005 0.000 0.168 133 G HA3 -0.034 3.923 3.960 -0.005 0.000 0.168 133 G C -0.352 174.551 174.900 0.005 0.000 1.006 133 G CA 0.200 45.296 45.100 -0.006 0.000 0.684 133 G HN 0.813 nan 8.290 nan 0.000 0.489 134 N N 1.078 119.775 118.700 -0.005 0.000 2.442 134 N HA 0.397 5.134 4.740 -0.005 0.000 0.265 134 N C 1.584 177.083 175.510 -0.018 0.000 1.138 134 N CA -0.087 52.986 53.050 0.037 0.000 0.956 134 N CB 2.156 40.689 38.487 0.075 0.000 1.067 134 N HN -0.008 nan 8.380 nan 0.000 0.474 135 V N 2.065 122.024 119.914 0.074 0.000 2.370 135 V HA -0.338 3.779 4.120 -0.005 0.000 0.252 135 V C 1.876 178.003 176.094 0.056 0.000 1.068 135 V CA 2.066 64.396 62.300 0.049 0.000 1.061 135 V CB -1.264 30.601 31.823 0.071 0.000 0.656 135 V HN 0.893 nan 8.190 nan 0.000 0.455 136 H N 0.000 119.086 119.070 0.027 0.000 2.560 136 H HA 0.083 4.636 4.556 -0.005 0.000 0.283 136 H C 1.816 177.174 175.328 0.051 0.000 1.028 136 H CA 1.138 57.219 56.048 0.056 0.000 1.221 136 H CB -0.396 29.410 29.762 0.073 0.000 1.363 136 H HN 0.392 nan 8.280 nan 0.000 0.594 137 G N -0.063 108.565 108.800 -0.288 0.000 3.189 137 G HA2 0.156 4.113 3.960 -0.005 0.000 0.225 137 G HA3 0.156 4.113 3.960 -0.005 0.000 0.225 137 G C 0.998 175.829 174.900 -0.114 0.000 1.159 137 G CA -0.086 44.883 45.100 -0.220 0.000 0.763 137 G HN 0.442 nan 8.290 nan 0.000 0.549 138 M N 0.336 119.882 119.600 -0.090 0.000 2.304 138 M HA 0.160 4.637 4.480 -0.005 0.000 0.281 138 M C -0.997 175.228 176.300 -0.124 0.000 1.014 138 M CA -0.310 54.924 55.300 -0.110 0.000 1.054 138 M CB 0.551 33.101 32.600 -0.085 0.000 1.551 138 M HN -0.060 nan 8.290 nan 0.000 0.548 139 P HA -0.172 nan 4.420 nan 0.000 0.215 139 P C 1.664 178.855 177.300 -0.182 0.000 1.157 139 P CA 1.187 64.247 63.100 -0.067 0.000 0.868 139 P CB 0.022 31.763 31.700 0.068 0.000 0.788 140 L N 0.112 121.090 121.223 -0.408 0.000 2.042 140 L HA -0.129 4.209 4.340 -0.005 0.000 0.210 140 L C 2.554 179.291 176.870 -0.222 0.000 1.076 140 L CA 2.049 56.549 54.840 -0.568 0.000 0.749 140 L CB -1.649 39.799 42.059 -1.019 0.000 0.893 140 L HN -0.071 nan 8.230 nan 0.000 0.432 141 A N -1.155 121.401 122.820 -0.440 0.000 1.845 141 A HA -0.171 4.146 4.320 -0.005 0.000 0.215 141 A C 2.260 179.614 177.584 -0.383 0.000 1.195 141 A CA 2.204 53.709 52.037 -0.888 0.000 0.616 141 A CB -1.261 17.093 19.000 -1.076 0.000 0.832 141 A HN 0.263 nan 8.150 nan 0.000 0.443 142 V N 0.456 120.224 119.914 -0.243 0.000 2.278 142 V HA -0.343 3.774 4.120 -0.005 0.000 0.251 142 V C 2.587 178.656 176.094 -0.042 0.000 1.062 142 V CA 2.281 64.525 62.300 -0.094 0.000 1.038 142 V CB -0.930 30.884 31.823 -0.015 0.000 0.646 142 V HN 0.581 nan 8.190 nan 0.000 0.447 143 L N -0.185 121.010 121.223 -0.045 0.000 2.187 143 L HA -0.158 4.179 4.340 -0.005 0.000 0.213 143 L C 2.221 179.092 176.870 0.002 0.000 1.100 143 L CA 1.571 56.411 54.840 -0.000 0.000 0.765 143 L CB -0.514 41.539 42.059 -0.011 0.000 0.904 143 L HN 0.308 nan 8.230 nan 0.000 0.437 144 S N -0.645 115.042 115.700 -0.020 0.000 2.593 144 S HA 0.186 4.653 4.470 -0.005 0.000 0.217 144 S C 1.350 175.943 174.600 -0.013 0.000 0.966 144 S CA 0.636 58.848 58.200 0.020 0.000 0.914 144 S CB 0.483 63.751 63.200 0.114 0.000 0.776 144 S HN 0.653 nan 8.310 nan 0.000 0.523 145 G N 1.562 110.340 108.800 -0.037 0.000 2.132 145 G HA2 -0.197 3.760 3.960 -0.005 0.000 0.234 145 G HA3 -0.197 3.760 3.960 -0.005 0.000 0.234 145 G C -0.188 174.673 174.900 -0.067 0.000 0.989 145 G CA -0.271 44.808 45.100 -0.034 0.000 0.676 145 G HN 0.465 nan 8.290 nan 0.000 0.522 146 L N -0.122 121.021 121.223 -0.132 0.000 2.316 146 L HA 0.764 5.101 4.340 -0.005 0.000 0.280 146 L C 0.733 177.506 176.870 -0.161 0.000 1.006 146 L CA -0.277 54.468 54.840 -0.159 0.000 0.836 146 L CB 1.065 42.977 42.059 -0.244 0.000 1.221 146 L HN 0.832 nan 8.230 nan 0.000 0.418 147 G N 0.633 109.379 108.800 -0.090 0.000 2.362 147 G HA2 -0.003 3.955 3.960 -0.005 0.000 0.288 147 G HA3 -0.003 3.955 3.960 -0.005 0.000 0.288 147 G C -1.266 173.643 174.900 0.015 0.000 1.305 147 G CA -1.007 44.064 45.100 -0.049 0.000 0.910 147 G HN 0.709 nan 8.290 nan 0.000 0.518 148 H N 1.101 120.147 119.070 -0.040 0.000 3.152 148 H HA 0.170 4.723 4.556 -0.005 0.000 0.319 148 H C -1.173 174.148 175.328 -0.012 0.000 0.994 148 H CA 0.840 56.876 56.048 -0.020 0.000 1.370 148 H CB 1.171 30.929 29.762 -0.006 0.000 1.322 148 H HN 0.163 nan 8.280 nan 0.000 0.590 149 P HA -0.116 nan 4.420 nan 0.000 0.218 149 P C 1.302 178.678 177.300 0.127 0.000 1.152 149 P CA 0.811 63.926 63.100 0.024 0.000 0.826 149 P CB 0.342 32.002 31.700 -0.066 0.000 0.790 150 R N -0.536 120.150 120.500 0.312 0.000 2.261 150 R HA -0.056 4.281 4.340 -0.005 0.000 0.236 150 R C 1.957 178.331 176.300 0.124 0.000 1.141 150 R CA 0.971 57.190 56.100 0.199 0.000 1.001 150 R CB -1.205 29.228 30.300 0.222 0.000 0.866 150 R HN 0.346 nan 8.270 nan 0.000 0.468 151 L N -0.938 120.394 121.223 0.180 0.000 2.347 151 L HA -0.008 4.329 4.340 -0.005 0.000 0.196 151 L C 2.470 179.444 176.870 0.174 0.000 1.072 151 L CA 1.274 56.242 54.840 0.214 0.000 0.817 151 L CB -0.994 41.186 42.059 0.202 0.000 1.029 151 L HN 0.184 nan 8.230 nan 0.000 0.478 152 T N -1.203 113.414 114.554 0.105 0.000 2.788 152 T HA -0.240 4.107 4.350 -0.005 0.000 0.268 152 T C 1.569 176.274 174.700 0.009 0.000 1.044 152 T CA 1.580 63.715 62.100 0.058 0.000 1.139 152 T CB -0.473 68.405 68.868 0.017 0.000 0.867 152 T HN 0.557 nan 8.240 nan 0.000 0.454 153 E N 1.636 121.822 120.200 -0.024 0.000 2.153 153 E HA -0.114 4.233 4.350 -0.005 0.000 0.194 153 E C 2.164 178.684 176.600 -0.134 0.000 0.988 153 E CA 1.622 57.983 56.400 -0.064 0.000 0.811 153 E CB -0.537 29.129 29.700 -0.057 0.000 0.746 153 E HN 0.649 nan 8.360 nan 0.000 0.466 154 V N -3.493 116.261 119.914 -0.266 0.000 3.661 154 V HA 0.240 4.357 4.120 -0.005 0.000 0.271 154 V C 0.889 176.627 176.094 -0.594 0.000 1.315 154 V CA -0.094 61.914 62.300 -0.486 0.000 1.072 154 V CB -0.352 31.027 31.823 -0.741 0.000 0.830 154 V HN 0.122 nan 8.190 nan 0.000 0.443 155 F N 0.514 120.465 119.950 0.002 0.000 2.746 155 F HA 0.510 5.034 4.527 -0.005 0.000 0.320 155 F C 1.189 176.983 175.800 -0.009 0.000 1.097 155 F CA -1.277 56.723 58.000 -0.001 0.000 1.195 155 F CB 0.067 39.069 39.000 0.003 0.000 1.056 155 F HN -0.004 nan 8.300 nan 0.000 0.562 156 R N 1.343 121.911 120.500 0.114 0.000 2.522 156 R HA 0.404 4.741 4.340 -0.005 0.000 0.284 156 R C 0.470 176.806 176.300 0.061 0.000 1.032 156 R CA 0.883 57.024 56.100 0.068 0.000 1.049 156 R CB 0.492 30.808 30.300 0.026 0.000 0.956 156 R HN 0.184 nan 8.270 nan 0.000 0.422 157 A N 3.914 126.764 122.820 0.051 0.000 2.631 157 A HA 0.230 4.547 4.320 -0.005 0.000 0.258 157 A C -0.968 176.632 177.584 0.027 0.000 1.027 157 A CA -0.135 51.926 52.037 0.039 0.000 1.015 157 A CB 0.666 19.694 19.000 0.047 0.000 1.206 157 A HN 0.483 nan 8.150 nan 0.000 0.556 158 V N -0.337 119.593 119.914 0.027 0.000 3.098 158 V HA 0.410 4.527 4.120 -0.005 0.000 0.294 158 V C -2.141 173.971 176.094 0.030 0.000 1.351 158 V CA -0.636 61.681 62.300 0.028 0.000 0.999 158 V CB 1.997 33.841 31.823 0.034 0.000 1.104 158 V HN 0.287 nan 8.190 nan 0.000 0.438 159 D N 5.553 125.970 120.400 0.028 0.000 2.277 159 D HA 0.372 5.009 4.640 -0.005 0.000 0.249 159 D C -1.796 174.527 176.300 0.039 0.000 1.134 159 D CA -1.527 52.490 54.000 0.028 0.000 0.863 159 D CB 2.461 43.270 40.800 0.016 0.000 1.143 159 D HN 0.350 nan 8.370 nan 0.000 0.458 160 P HA -0.221 nan 4.420 nan 0.000 0.220 160 P C 0.964 178.292 177.300 0.047 0.000 1.155 160 P CA 1.813 64.952 63.100 0.064 0.000 0.880 160 P CB 0.243 31.991 31.700 0.079 0.000 0.790 161 K N -1.056 119.366 120.400 0.036 0.000 2.209 161 K HA -0.133 4.184 4.320 -0.005 0.000 0.204 161 K C 1.167 177.781 176.600 0.023 0.000 1.048 161 K CA 1.104 57.409 56.287 0.030 0.000 0.940 161 K CB -0.496 32.000 32.500 -0.006 0.000 0.729 161 K HN 0.210 nan 8.250 nan 0.000 0.451 162 D N 0.634 121.048 120.400 0.024 0.000 2.352 162 D HA 0.000 4.637 4.640 -0.005 0.000 0.232 162 D C -0.124 176.235 176.300 0.097 0.000 1.055 162 D CA 0.448 54.468 54.000 0.033 0.000 0.891 162 D CB 0.294 41.112 40.800 0.029 0.000 0.897 162 D HN -0.107 nan 8.370 nan 0.000 0.529 163 V N 0.310 120.295 119.914 0.119 0.000 2.815 163 V HA 0.454 4.571 4.120 -0.005 0.000 0.314 163 V C -0.025 176.154 176.094 0.142 0.000 1.064 163 V CA -0.752 61.621 62.300 0.122 0.000 0.952 163 V CB 2.856 34.704 31.823 0.042 0.000 1.020 163 V HN -0.262 nan 8.190 nan 0.000 0.439 164 V N 4.723 124.727 119.914 0.150 0.000 2.577 164 V HA 0.410 4.527 4.120 -0.005 0.000 0.294 164 V C -0.526 175.675 176.094 0.179 0.000 1.052 164 V CA -0.420 61.961 62.300 0.135 0.000 0.891 164 V CB 1.563 33.506 31.823 0.200 0.000 1.017 164 V HN 0.635 nan 8.190 nan 0.000 0.436 165 L N 4.640 125.933 121.223 0.117 0.000 2.371 165 L HA 0.706 5.044 4.340 -0.005 0.000 0.272 165 L C -0.513 176.496 176.870 0.231 0.000 1.124 165 L CA -0.340 54.606 54.840 0.175 0.000 0.816 165 L CB 1.599 43.690 42.059 0.052 0.000 1.129 165 L HN 0.447 nan 8.230 nan 0.000 0.448 166 V N 1.385 121.432 119.914 0.222 0.000 2.668 166 V HA 0.590 4.707 4.120 -0.005 0.000 0.304 166 V C 0.489 176.658 176.094 0.125 0.000 1.071 166 V CA 0.080 62.485 62.300 0.175 0.000 0.894 166 V CB 1.375 33.258 31.823 0.099 0.000 1.008 166 V HN 0.943 nan 8.190 nan 0.000 0.425 167 G N 3.574 112.435 108.800 0.101 0.000 2.176 167 G HA2 -0.194 3.763 3.960 -0.005 0.000 0.232 167 G HA3 -0.194 3.763 3.960 -0.005 0.000 0.232 167 G C 0.196 175.129 174.900 0.055 0.000 0.986 167 G CA -0.032 45.105 45.100 0.062 0.000 0.643 167 G HN 0.888 nan 8.290 nan 0.000 0.522 168 V N 2.062 122.023 119.914 0.078 0.000 2.557 168 V HA 0.305 4.422 4.120 -0.005 0.000 0.301 168 V C 1.510 177.617 176.094 0.021 0.000 1.026 168 V CA 1.612 63.942 62.300 0.050 0.000 1.137 168 V CB 0.798 32.656 31.823 0.059 0.000 0.917 168 V HN 0.694 nan 8.190 nan 0.000 0.484 169 R N 2.337 122.825 120.500 -0.020 0.000 2.563 169 R HA 0.411 4.748 4.340 -0.005 0.000 0.443 169 R C -0.126 176.159 176.300 -0.025 0.000 0.956 169 R CA -0.116 55.975 56.100 -0.015 0.000 1.141 169 R CB 0.769 31.060 30.300 -0.015 0.000 1.553 169 R HN 0.512 nan 8.270 nan 0.000 0.577 170 S N 1.143 116.830 115.700 -0.022 0.000 2.545 170 S HA 0.437 4.904 4.470 -0.005 0.000 0.259 170 S C -1.363 173.294 174.600 0.096 0.000 1.092 170 S CA -0.647 57.570 58.200 0.028 0.000 1.054 170 S CB 0.590 63.800 63.200 0.017 0.000 1.146 170 S HN 0.302 nan 8.310 nan 0.000 0.447 171 L N 3.156 124.421 121.223 0.071 0.000 2.341 171 L HA 0.685 5.023 4.340 -0.005 0.000 0.267 171 L C -0.472 176.433 176.870 0.059 0.000 1.009 171 L CA -1.108 53.776 54.840 0.072 0.000 0.819 171 L CB 1.705 43.786 42.059 0.037 0.000 1.323 171 L HN 0.491 nan 8.230 nan 0.000 0.425 172 D N 1.514 121.949 120.400 0.057 0.000 2.225 172 D HA 0.209 4.847 4.640 -0.005 0.000 0.249 172 D C -1.750 174.567 176.300 0.030 0.000 1.052 172 D CA -1.381 52.642 54.000 0.039 0.000 0.909 172 D CB 2.068 42.886 40.800 0.031 0.000 1.186 172 D HN 0.214 nan 8.370 nan 0.000 0.431 173 P HA -0.125 nan 4.420 nan 0.000 0.216 173 P C 1.381 178.692 177.300 0.017 0.000 1.150 173 P CA 1.180 64.289 63.100 0.014 0.000 0.843 173 P CB 0.268 31.974 31.700 0.009 0.000 0.787 174 G N -0.613 108.199 108.800 0.019 0.000 2.422 174 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.218 174 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.218 174 G C 1.552 176.479 174.900 0.045 0.000 1.140 174 G CA 0.440 45.553 45.100 0.021 0.000 0.775 174 G HN 0.272 nan 8.290 nan 0.000 0.545 175 E N 0.379 120.613 120.200 0.057 0.000 2.047 175 E HA -0.085 4.262 4.350 -0.005 0.000 0.191 175 E C 2.496 179.140 176.600 0.072 0.000 0.987 175 E CA 0.865 57.327 56.400 0.103 0.000 0.799 175 E CB 0.046 29.800 29.700 0.090 0.000 0.752 175 E HN 0.326 nan 8.360 nan 0.000 0.449 176 K N 0.352 120.770 120.400 0.031 0.000 2.044 176 K HA -0.211 4.106 4.320 -0.005 0.000 0.210 176 K C 2.302 178.906 176.600 0.007 0.000 1.049 176 K CA 1.054 57.342 56.287 0.001 0.000 0.927 176 K CB -0.318 32.179 32.500 -0.005 0.000 0.713 176 K HN 0.057 nan 8.250 nan 0.000 0.443 177 R N 1.137 121.650 120.500 0.022 0.000 2.096 177 R HA -0.076 4.261 4.340 -0.005 0.000 0.229 177 R C 2.591 178.920 176.300 0.048 0.000 1.134 177 R CA 1.353 57.467 56.100 0.023 0.000 0.917 177 R CB -0.491 29.820 30.300 0.020 0.000 0.832 177 R HN 0.129 nan 8.270 nan 0.000 0.430 178 L N 0.837 122.114 121.223 0.090 0.000 2.021 178 L HA -0.291 4.046 4.340 -0.005 0.000 0.215 178 L C 2.579 179.579 176.870 0.217 0.000 1.074 178 L CA 1.510 56.447 54.840 0.162 0.000 0.760 178 L CB -0.574 41.606 42.059 0.202 0.000 0.889 178 L HN 0.344 nan 8.230 nan 0.000 0.433 179 L N -0.615 120.690 121.223 0.136 0.000 2.042 179 L HA -0.252 4.085 4.340 -0.005 0.000 0.210 179 L C 2.720 179.538 176.870 -0.088 0.000 1.076 179 L CA 1.470 56.233 54.840 -0.128 0.000 0.749 179 L CB -0.369 41.535 42.059 -0.258 0.000 0.893 179 L HN 0.239 nan 8.230 nan 0.000 0.432 180 K N -0.231 120.145 120.400 -0.040 0.000 1.991 180 K HA -0.173 4.144 4.320 -0.005 0.000 0.207 180 K C 2.031 178.623 176.600 -0.013 0.000 1.045 180 K CA 1.339 57.603 56.287 -0.037 0.000 0.937 180 K CB -0.099 32.385 32.500 -0.028 0.000 0.720 180 K HN 0.228 nan 8.250 nan 0.000 0.438 181 E N 0.318 120.525 120.200 0.011 0.000 2.065 181 E HA -0.262 4.085 4.350 -0.005 0.000 0.201 181 E C 1.925 178.541 176.600 0.026 0.000 1.016 181 E CA 1.557 57.968 56.400 0.019 0.000 0.818 181 E CB -0.143 29.575 29.700 0.029 0.000 0.749 181 E HN 0.359 nan 8.360 nan 0.000 0.453 182 A N -0.145 122.707 122.820 0.053 0.000 1.972 182 A HA -0.005 4.312 4.320 -0.005 0.000 0.219 182 A C 1.821 179.418 177.584 0.021 0.000 1.169 182 A CA 1.458 53.534 52.037 0.066 0.000 0.635 182 A CB -0.579 18.520 19.000 0.165 0.000 0.810 182 A HN 0.457 nan 8.150 nan 0.000 0.446 183 G N -1.631 107.160 108.800 -0.015 0.000 2.203 183 G HA2 -0.109 3.848 3.960 -0.005 0.000 0.231 183 G HA3 -0.109 3.848 3.960 -0.005 0.000 0.231 183 G C -0.058 174.814 174.900 -0.046 0.000 1.058 183 G CA -0.036 45.048 45.100 -0.027 0.000 0.781 183 G HN 0.914 nan 8.290 nan 0.000 0.496 184 V N 0.385 120.227 119.914 -0.121 0.000 2.530 184 V HA 0.450 4.567 4.120 -0.005 0.000 0.282 184 V C 1.207 177.195 176.094 -0.177 0.000 1.048 184 V CA -0.562 61.645 62.300 -0.156 0.000 0.997 184 V CB 1.325 32.945 31.823 -0.339 0.000 0.987 184 V HN 0.585 nan 8.190 nan 0.000 0.477 185 R N 4.640 125.042 120.500 -0.162 0.000 2.446 185 R HA 0.221 4.558 4.340 -0.005 0.000 0.325 185 R C -0.990 175.105 176.300 -0.342 0.000 0.997 185 R CA 0.398 56.294 56.100 -0.340 0.000 1.010 185 R CB -0.035 29.910 30.300 -0.591 0.000 0.946 185 R HN 0.501 nan 8.270 nan 0.000 0.422 186 V N 7.215 126.897 119.914 -0.388 0.000 2.384 186 V HA 0.287 4.404 4.120 -0.005 0.000 0.287 186 V C -0.961 174.918 176.094 -0.359 0.000 1.020 186 V CA -0.624 61.508 62.300 -0.280 0.000 0.850 186 V CB 1.200 32.907 31.823 -0.193 0.000 0.987 186 V HN 0.639 nan 8.190 nan 0.000 0.436 187 Y N 3.437 123.715 120.300 -0.037 0.000 2.717 187 Y HA 0.411 4.959 4.550 -0.004 0.000 0.329 187 Y C 1.151 177.055 175.900 0.006 0.000 1.017 187 Y CA -0.653 57.438 58.100 -0.016 0.000 1.275 187 Y CB 1.244 39.694 38.460 -0.018 0.000 1.109 187 Y HN 0.770 nan 8.280 nan 0.000 0.511 188 T N -1.335 113.292 114.554 0.121 0.000 2.788 188 T HA 0.119 4.466 4.350 -0.005 0.000 0.280 188 T C 1.412 176.181 174.700 0.115 0.000 0.984 188 T CA -0.832 61.327 62.100 0.098 0.000 0.972 188 T CB 0.759 69.669 68.868 0.071 0.000 1.039 188 T HN 0.434 nan 8.240 nan 0.000 0.530 189 M N 0.433 120.086 119.600 0.089 0.000 2.539 189 M HA -0.066 4.411 4.480 -0.005 0.000 0.261 189 M C 1.973 178.325 176.300 0.086 0.000 1.069 189 M CA 1.216 56.559 55.300 0.072 0.000 1.081 189 M CB -1.635 30.995 32.600 0.050 0.000 1.412 189 M HN 0.838 nan 8.290 nan 0.000 0.482 190 H N 0.182 119.268 119.070 0.028 0.000 2.343 190 H HA -0.091 4.462 4.556 -0.004 0.000 0.303 190 H C 1.249 176.599 175.328 0.037 0.000 1.068 190 H CA 1.585 57.647 56.048 0.024 0.000 1.359 190 H CB 0.398 30.169 29.762 0.015 0.000 1.402 190 H HN 0.250 nan 8.280 nan 0.000 0.515 191 E N 0.207 120.463 120.200 0.092 0.000 2.153 191 E HA -0.086 4.261 4.350 -0.005 0.000 0.194 191 E C 2.483 179.099 176.600 0.027 0.000 0.988 191 E CA 0.868 57.312 56.400 0.075 0.000 0.811 191 E CB 0.020 29.856 29.700 0.227 0.000 0.746 191 E HN 0.224 nan 8.360 nan 0.000 0.466 192 V N 1.422 121.353 119.914 0.028 0.000 2.307 192 V HA -0.229 3.888 4.120 -0.005 0.000 0.245 192 V C 1.504 177.574 176.094 -0.039 0.000 1.045 192 V CA 1.909 64.206 62.300 -0.006 0.000 1.024 192 V CB -0.386 31.441 31.823 0.006 0.000 0.651 192 V HN 0.253 nan 8.190 nan 0.000 0.449 193 D N -0.483 119.882 120.400 -0.058 0.000 2.178 193 D HA -0.153 4.484 4.640 -0.005 0.000 0.201 193 D C 2.295 178.532 176.300 -0.104 0.000 0.980 193 D CA 1.125 55.080 54.000 -0.074 0.000 0.842 193 D CB -0.112 40.639 40.800 -0.081 0.000 0.948 193 D HN 0.328 nan 8.370 nan 0.000 0.472 194 R N 0.083 120.486 120.500 -0.162 0.000 2.055 194 R HA 0.086 4.423 4.340 -0.005 0.000 0.226 194 R C 2.200 178.456 176.300 -0.074 0.000 1.135 194 R CA 0.525 56.532 56.100 -0.155 0.000 0.959 194 R CB 0.063 30.214 30.300 -0.248 0.000 0.854 194 R HN 0.150 nan 8.270 nan 0.000 0.431 195 L N -0.471 120.723 121.223 -0.049 0.000 2.554 195 L HA 0.303 4.640 4.340 -0.005 0.000 0.225 195 L C 0.656 177.505 176.870 -0.034 0.000 1.104 195 L CA 0.226 55.050 54.840 -0.027 0.000 0.866 195 L CB 0.279 42.336 42.059 -0.003 0.000 1.047 195 L HN 0.403 nan 8.230 nan 0.000 0.468 196 G N -0.071 108.704 108.800 -0.041 0.000 2.722 196 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.686 196 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.686 196 G C 0.238 175.106 174.900 -0.055 0.000 1.282 196 G CA -0.408 44.669 45.100 -0.039 0.000 0.817 196 G HN -0.212 nan 8.290 nan 0.000 0.605 197 V N 2.121 122.004 119.914 -0.051 0.000 2.515 197 V HA -0.074 4.043 4.120 -0.005 0.000 0.250 197 V C 3.308 179.358 176.094 -0.074 0.000 1.058 197 V CA 3.171 65.429 62.300 -0.070 0.000 1.064 197 V CB -1.163 30.629 31.823 -0.052 0.000 0.675 197 V HN 1.715 nan 8.190 nan 0.000 0.461 198 A N 0.180 122.970 122.820 -0.050 0.000 1.869 198 A HA -0.338 3.979 4.320 -0.005 0.000 0.218 198 A C 2.406 179.956 177.584 -0.056 0.000 1.203 198 A CA 2.593 54.604 52.037 -0.043 0.000 0.638 198 A CB -0.616 18.367 19.000 -0.027 0.000 0.831 198 A HN 0.487 nan 8.150 nan 0.000 0.450 199 R N -0.713 119.751 120.500 -0.059 0.000 2.062 199 R HA -0.009 4.328 4.340 -0.005 0.000 0.231 199 R C 2.143 178.371 176.300 -0.119 0.000 1.136 199 R CA 1.466 57.529 56.100 -0.063 0.000 0.948 199 R CB -0.404 29.872 30.300 -0.040 0.000 0.845 199 R HN 0.567 nan 8.270 nan 0.000 0.430 200 I N 0.891 121.351 120.570 -0.183 0.000 2.185 200 I HA -0.354 3.813 4.170 -0.005 0.000 0.246 200 I C 2.481 178.386 176.117 -0.352 0.000 1.088 200 I CA 1.460 62.518 61.300 -0.403 0.000 1.347 200 I CB -0.417 37.309 38.000 -0.456 0.000 1.041 200 I HN 0.357 nan 8.210 nan 0.000 0.415 201 A N 0.482 123.182 122.820 -0.200 0.000 1.883 201 A HA -0.234 4.083 4.320 -0.005 0.000 0.217 201 A C 2.217 179.748 177.584 -0.088 0.000 1.186 201 A CA 1.792 53.752 52.037 -0.128 0.000 0.624 201 A CB -0.512 18.441 19.000 -0.079 0.000 0.822 201 A HN 0.440 nan 8.150 nan 0.000 0.444 202 E N -0.099 120.059 120.200 -0.070 0.000 2.031 202 E HA -0.223 4.124 4.350 -0.005 0.000 0.193 202 E C 1.927 178.520 176.600 -0.011 0.000 0.994 202 E CA 1.458 57.841 56.400 -0.029 0.000 0.800 202 E CB -0.497 29.191 29.700 -0.020 0.000 0.752 202 E HN 0.782 nan 8.360 nan 0.000 0.447 203 E N 0.677 120.858 120.200 -0.031 0.000 2.097 203 E HA -0.155 4.192 4.350 -0.005 0.000 0.196 203 E C 2.220 178.866 176.600 0.077 0.000 1.000 203 E CA 0.988 57.408 56.400 0.033 0.000 0.804 203 E CB -0.041 29.691 29.700 0.054 0.000 0.740 203 E HN -0.013 nan 8.360 nan 0.000 0.454 204 V N 0.954 120.866 119.914 -0.003 0.000 2.469 204 V HA -0.259 3.858 4.120 -0.005 0.000 0.251 204 V C 2.115 178.281 176.094 0.121 0.000 1.064 204 V CA 1.494 63.840 62.300 0.076 0.000 1.066 204 V CB -0.255 31.570 31.823 0.004 0.000 0.667 204 V HN 0.273 nan 8.190 nan 0.000 0.461 205 L N -0.827 120.440 121.223 0.073 0.000 2.131 205 L HA -0.103 4.234 4.340 -0.005 0.000 0.206 205 L C 2.444 179.364 176.870 0.083 0.000 1.087 205 L CA 1.300 56.183 54.840 0.071 0.000 0.767 205 L CB -0.419 41.665 42.059 0.042 0.000 0.917 205 L HN 0.233 nan 8.230 nan 0.000 0.441 206 K N -0.237 120.219 120.400 0.093 0.000 1.984 206 K HA -0.253 4.064 4.320 -0.005 0.000 0.209 206 K C 2.225 178.894 176.600 0.115 0.000 1.046 206 K CA 1.567 57.908 56.287 0.090 0.000 0.934 206 K CB -0.280 32.275 32.500 0.092 0.000 0.717 206 K HN 0.150 nan 8.250 nan 0.000 0.438 207 H N -0.176 118.929 119.070 0.059 0.000 2.362 207 H HA -0.097 4.456 4.556 -0.006 0.000 0.294 207 H C 0.700 176.061 175.328 0.055 0.000 1.113 207 H CA 2.237 58.324 56.048 0.064 0.000 1.253 207 H CB 0.031 29.851 29.762 0.097 0.000 1.363 207 H HN 0.192 nan 8.280 nan 0.000 0.494 208 L N 1.854 123.139 121.223 0.102 0.000 2.928 208 L HA 0.151 4.488 4.340 -0.005 0.000 0.246 208 L C 0.256 177.147 176.870 0.035 0.000 1.239 208 L CA -0.422 54.444 54.840 0.043 0.000 1.035 208 L CB -0.106 42.019 42.059 0.109 0.000 1.360 208 L HN 0.371 nan 8.230 nan 0.000 0.529 209 Q N 0.171 119.987 119.800 0.027 0.000 2.369 209 Q HA 0.187 4.525 4.340 -0.005 0.000 0.295 209 Q C 1.134 177.144 176.000 0.017 0.000 1.075 209 Q CA 0.735 56.553 55.803 0.026 0.000 0.941 209 Q CB 0.461 29.213 28.738 0.023 0.000 1.260 209 Q HN 0.318 nan 8.270 nan 0.000 0.417 210 G N 1.795 110.608 108.800 0.022 0.000 2.304 210 G HA2 -0.294 3.663 3.960 -0.005 0.000 0.252 210 G HA3 -0.294 3.663 3.960 -0.005 0.000 0.252 210 G C 0.068 174.982 174.900 0.023 0.000 1.014 210 G CA 0.423 45.535 45.100 0.019 0.000 0.619 210 G HN 0.597 nan 8.290 nan 0.000 0.525 211 L N 0.583 121.823 121.223 0.028 0.000 2.375 211 L HA 0.649 4.986 4.340 -0.005 0.000 0.268 211 L C -2.217 174.680 176.870 0.045 0.000 1.058 211 L CA -2.547 52.313 54.840 0.034 0.000 0.803 211 L CB 0.941 43.020 42.059 0.034 0.000 1.212 211 L HN -0.142 nan 8.230 nan 0.000 0.451 212 P HA 0.310 nan 4.420 nan 0.000 0.274 212 P C -1.130 176.211 177.300 0.068 0.000 1.231 212 P CA -0.174 62.958 63.100 0.053 0.000 0.790 212 P CB 0.667 32.392 31.700 0.042 0.000 0.951 213 L N 2.274 123.544 121.223 0.078 0.000 2.346 213 L HA 0.456 4.793 4.340 -0.005 0.000 0.276 213 L C 0.116 177.055 176.870 0.115 0.000 1.006 213 L CA -0.748 54.154 54.840 0.103 0.000 0.817 213 L CB 1.573 43.691 42.059 0.098 0.000 1.272 213 L HN 0.495 nan 8.230 nan 0.000 0.421 214 H N 3.504 122.597 119.070 0.038 0.000 2.638 214 H HA 0.434 4.987 4.556 -0.005 0.000 0.317 214 H C -1.553 173.809 175.328 0.055 0.000 1.006 214 H CA -0.456 55.600 56.048 0.015 0.000 1.222 214 H CB 1.650 31.419 29.762 0.013 0.000 1.419 214 H HN 0.288 nan 8.280 nan 0.000 0.489 215 V N 4.420 124.297 119.914 -0.062 0.000 2.465 215 V HA 0.173 4.290 4.120 -0.005 0.000 0.279 215 V C 0.513 176.550 176.094 -0.095 0.000 1.045 215 V CA -0.417 61.888 62.300 0.009 0.000 0.938 215 V CB 1.450 33.263 31.823 -0.016 0.000 0.986 215 V HN 0.791 nan 8.190 nan 0.000 0.467 216 S N 4.935 120.636 115.700 0.002 0.000 2.566 216 S HA 0.564 5.031 4.470 -0.005 0.000 0.324 216 S C -0.921 173.514 174.600 -0.274 0.000 1.081 216 S CA -0.519 57.597 58.200 -0.141 0.000 1.105 216 S CB 0.670 63.706 63.200 -0.273 0.000 0.981 216 S HN 0.535 nan 8.310 nan 0.000 0.464 217 L N 5.530 126.603 121.223 -0.250 0.000 2.262 217 L HA 0.535 4.872 4.340 -0.005 0.000 0.288 217 L C -0.430 176.249 176.870 -0.319 0.000 1.035 217 L CA -0.174 54.522 54.840 -0.240 0.000 0.820 217 L CB 1.120 43.076 42.059 -0.171 0.000 1.204 217 L HN 0.568 nan 8.230 nan 0.000 0.424 218 D N 3.594 123.795 120.400 -0.333 0.000 2.249 218 D HA 0.276 4.914 4.640 -0.005 0.000 0.246 218 D C 0.831 177.037 176.300 -0.155 0.000 1.114 218 D CA 0.263 54.057 54.000 -0.344 0.000 0.854 218 D CB 2.214 42.891 40.800 -0.205 0.000 1.132 218 D HN 0.703 nan 8.370 nan 0.000 0.461 219 A N 3.897 126.638 122.820 -0.132 0.000 1.978 219 A HA -0.230 4.087 4.320 -0.005 0.000 0.220 219 A C 1.463 179.031 177.584 -0.026 0.000 1.170 219 A CA 1.752 53.746 52.037 -0.071 0.000 0.636 219 A CB -0.399 18.565 19.000 -0.059 0.000 0.810 219 A HN 0.714 nan 8.150 nan 0.000 0.448 220 D N -0.579 119.827 120.400 0.009 0.000 2.403 220 D HA -0.053 4.584 4.640 -0.005 0.000 0.227 220 D C 1.090 177.397 176.300 0.013 0.000 0.995 220 D CA 0.884 54.911 54.000 0.044 0.000 0.928 220 D CB -0.418 40.465 40.800 0.138 0.000 0.887 220 D HN 0.186 nan 8.370 nan 0.000 0.529 221 V N -0.453 119.458 119.914 -0.004 0.000 3.052 221 V HA 0.159 4.276 4.120 -0.005 0.000 0.254 221 V C 0.893 176.979 176.094 -0.013 0.000 1.100 221 V CA 0.233 62.527 62.300 -0.011 0.000 1.112 221 V CB -0.143 31.672 31.823 -0.014 0.000 0.738 221 V HN 0.192 nan 8.190 nan 0.000 0.469 222 L N 0.677 121.893 121.223 -0.013 0.000 2.421 222 L HA 0.346 4.683 4.340 -0.005 0.000 0.263 222 L C 0.144 177.021 176.870 0.011 0.000 1.122 222 L CA -0.288 54.551 54.840 -0.002 0.000 0.804 222 L CB 0.469 42.529 42.059 0.001 0.000 1.150 222 L HN 0.121 nan 8.230 nan 0.000 0.457 223 D N 1.048 121.460 120.400 0.021 0.000 2.424 223 D HA 0.053 4.690 4.640 -0.005 0.000 0.244 223 D C -1.700 174.613 176.300 0.023 0.000 1.134 223 D CA -0.999 53.014 54.000 0.021 0.000 0.881 223 D CB 1.219 42.035 40.800 0.025 0.000 1.191 223 D HN 0.209 nan 8.370 nan 0.000 0.445 224 P HA -0.148 nan 4.420 nan 0.000 0.218 224 P C 1.110 178.422 177.300 0.019 0.000 1.146 224 P CA 0.943 64.055 63.100 0.021 0.000 0.813 224 P CB 0.148 31.861 31.700 0.022 0.000 0.778 225 T N -1.804 112.762 114.554 0.019 0.000 3.025 225 T HA -0.078 4.270 4.350 -0.005 0.000 0.270 225 T C 1.282 175.992 174.700 0.017 0.000 1.126 225 T CA 0.859 62.968 62.100 0.016 0.000 1.105 225 T CB -0.349 68.528 68.868 0.016 0.000 0.884 225 T HN -0.059 nan 8.240 nan 0.000 0.522 226 L N -0.883 120.355 121.223 0.026 0.000 2.758 226 L HA 0.611 4.948 4.340 -0.005 0.000 0.234 226 L C 0.905 177.796 176.870 0.036 0.000 1.049 226 L CA 0.356 55.218 54.840 0.036 0.000 0.908 226 L CB 0.182 42.278 42.059 0.061 0.000 1.362 226 L HN 0.023 nan 8.230 nan 0.000 0.499 227 A N 0.796 123.634 122.820 0.030 0.000 3.150 227 A HA 0.514 4.831 4.320 -0.005 0.000 0.328 227 A C -1.889 175.705 177.584 0.017 0.000 1.104 227 A CA -0.907 51.143 52.037 0.022 0.000 0.937 227 A CB -0.363 18.647 19.000 0.016 0.000 1.073 227 A HN 0.214 nan 8.150 nan 0.000 0.497 228 P HA -0.113 nan 4.420 nan 0.000 0.217 228 P C 1.073 178.380 177.300 0.012 0.000 1.150 228 P CA 1.296 64.404 63.100 0.014 0.000 0.832 228 P CB 0.010 31.716 31.700 0.010 0.000 0.787 229 G N 1.447 110.251 108.800 0.007 0.000 2.778 229 G HA2 0.387 4.344 3.960 -0.005 0.000 0.287 229 G HA3 0.387 4.344 3.960 -0.005 0.000 0.287 229 G C -0.012 174.889 174.900 0.002 0.000 0.747 229 G CA -0.031 45.070 45.100 0.001 0.000 1.961 229 G HN 0.308 nan 8.290 nan 0.000 0.539 230 V N -0.606 119.314 119.914 0.011 0.000 3.120 230 V HA 0.806 4.923 4.120 -0.005 0.000 0.303 230 V C 1.041 177.155 176.094 0.034 0.000 1.238 230 V CA -0.158 62.154 62.300 0.019 0.000 1.008 230 V CB 1.221 33.064 31.823 0.033 0.000 1.064 230 V HN 0.484 nan 8.190 nan 0.000 0.434 231 G N 1.746 110.569 108.800 0.039 0.000 2.446 231 G HA2 0.087 4.045 3.960 -0.005 0.000 0.217 231 G HA3 0.087 4.045 3.960 -0.005 0.000 0.217 231 G C 0.593 175.545 174.900 0.087 0.000 1.168 231 G CA 1.450 46.579 45.100 0.049 0.000 0.771 231 G HN 1.258 nan 8.290 nan 0.000 0.551 232 T N 2.043 116.679 114.554 0.136 0.000 3.133 232 T HA 0.444 4.792 4.350 -0.005 0.000 0.368 232 T C -2.792 172.013 174.700 0.176 0.000 1.190 232 T CA -1.088 61.116 62.100 0.174 0.000 1.282 232 T CB 2.444 71.453 68.868 0.234 0.000 1.042 232 T HN 0.088 nan 8.240 nan 0.000 0.536 233 P HA 0.273 nan 4.420 nan 0.000 0.268 233 P C -0.792 176.548 177.300 0.066 0.000 1.208 233 P CA -0.247 62.896 63.100 0.071 0.000 0.777 233 P CB 0.897 32.628 31.700 0.051 0.000 0.875 234 V N 2.886 122.819 119.914 0.032 0.000 2.674 234 V HA 0.176 4.293 4.120 -0.005 0.000 0.279 234 V C -2.338 173.759 176.094 0.005 0.000 1.051 234 V CA -1.699 60.608 62.300 0.012 0.000 0.912 234 V CB 1.298 33.094 31.823 -0.044 0.000 1.044 234 V HN 0.498 nan 8.190 nan 0.000 0.464 235 P HA -0.001 nan 4.420 nan 0.000 0.270 235 P C 0.856 178.163 177.300 0.011 0.000 1.181 235 P CA 1.644 64.752 63.100 0.014 0.000 0.767 235 P CB 0.406 32.117 31.700 0.017 0.000 0.799 236 G N 0.913 109.722 108.800 0.014 0.000 2.381 236 G HA2 0.045 4.002 3.960 -0.005 0.000 0.281 236 G HA3 0.045 4.002 3.960 -0.005 0.000 0.281 236 G C 0.430 175.338 174.900 0.012 0.000 0.984 236 G CA -0.105 45.004 45.100 0.015 0.000 1.339 236 G HN 0.845 nan 8.290 nan 0.000 0.485 237 G N -0.534 108.273 108.800 0.012 0.000 3.075 237 G HA2 0.761 4.718 3.960 -0.005 0.000 0.253 237 G HA3 0.761 4.718 3.960 -0.005 0.000 0.253 237 G C 0.357 175.264 174.900 0.012 0.000 1.353 237 G CA -1.320 43.785 45.100 0.008 0.000 1.051 237 G HN 0.755 nan 8.290 nan 0.000 0.553 238 L N 1.052 122.278 121.223 0.006 0.000 2.483 238 L HA 0.233 4.570 4.340 -0.005 0.000 0.276 238 L C 1.476 178.360 176.870 0.023 0.000 1.213 238 L CA -0.399 54.444 54.840 0.004 0.000 0.843 238 L CB 0.575 42.624 42.059 -0.017 0.000 1.107 238 L HN 0.706 nan 8.230 nan 0.000 0.487 239 T N -1.372 113.204 114.554 0.037 0.000 2.816 239 T HA 0.051 4.398 4.350 -0.005 0.000 0.282 239 T C 0.821 175.594 174.700 0.122 0.000 0.993 239 T CA -0.314 61.834 62.100 0.079 0.000 0.994 239 T CB 0.676 69.591 68.868 0.078 0.000 1.025 239 T HN 0.549 nan 8.240 nan 0.000 0.529 240 Y N 1.469 121.789 120.300 0.033 0.000 2.097 240 Y HA -0.123 4.425 4.550 -0.004 0.000 0.282 240 Y C 2.819 178.802 175.900 0.139 0.000 1.152 240 Y CA 1.492 59.634 58.100 0.071 0.000 1.136 240 Y CB -0.193 38.316 38.460 0.082 0.000 0.975 240 Y HN 0.605 nan 8.280 nan 0.000 0.498 241 R N 0.267 120.952 120.500 0.307 0.000 2.080 241 R HA -0.213 4.124 4.340 -0.005 0.000 0.236 241 R C 2.347 178.685 176.300 0.062 0.000 1.137 241 R CA 1.932 58.135 56.100 0.172 0.000 0.943 241 R CB -0.465 29.935 30.300 0.166 0.000 0.846 241 R HN 0.470 nan 8.270 nan 0.000 0.431 242 E N 0.075 120.302 120.200 0.046 0.000 2.086 242 E HA -0.288 4.059 4.350 -0.005 0.000 0.200 242 E C 1.955 178.529 176.600 -0.044 0.000 1.012 242 E CA 1.640 58.042 56.400 0.003 0.000 0.812 242 E CB -0.112 29.591 29.700 0.005 0.000 0.743 242 E HN 0.428 nan 8.360 nan 0.000 0.453 243 A N 0.719 123.482 122.820 -0.096 0.000 1.883 243 A HA -0.247 4.070 4.320 -0.005 0.000 0.217 243 A C 1.959 179.393 177.584 -0.250 0.000 1.186 243 A CA 1.800 53.721 52.037 -0.194 0.000 0.624 243 A CB -0.884 17.947 19.000 -0.282 0.000 0.822 243 A HN 0.379 nan 8.150 nan 0.000 0.444 244 H N -1.297 117.656 119.070 -0.195 0.000 2.353 244 H HA -0.114 4.439 4.556 -0.006 0.000 0.300 244 H C 2.134 177.400 175.328 -0.104 0.000 1.090 244 H CA 1.756 57.698 56.048 -0.175 0.000 1.327 244 H CB -0.439 29.183 29.762 -0.235 0.000 1.383 244 H HN 0.397 nan 8.280 nan 0.000 0.508 245 L N 0.894 122.134 121.223 0.029 0.000 1.990 245 L HA -0.179 4.158 4.340 -0.005 0.000 0.213 245 L C 2.530 179.388 176.870 -0.020 0.000 1.072 245 L CA 1.233 56.077 54.840 0.006 0.000 0.755 245 L CB -0.967 41.091 42.059 -0.002 0.000 0.889 245 L HN 0.135 nan 8.230 nan 0.000 0.432 246 L N -1.021 120.175 121.223 -0.044 0.000 1.990 246 L HA -0.266 4.071 4.340 -0.005 0.000 0.213 246 L C 2.389 179.232 176.870 -0.045 0.000 1.072 246 L CA 2.086 56.894 54.840 -0.053 0.000 0.755 246 L CB -0.643 41.376 42.059 -0.067 0.000 0.889 246 L HN 0.284 nan 8.230 nan 0.000 0.432 247 M N -0.735 118.827 119.600 -0.062 0.000 2.149 247 M HA -0.189 4.288 4.480 -0.005 0.000 0.261 247 M C 2.133 178.422 176.300 -0.018 0.000 1.064 247 M CA 1.579 56.849 55.300 -0.051 0.000 1.102 247 M CB -1.239 31.309 32.600 -0.085 0.000 1.369 247 M HN 0.410 nan 8.290 nan 0.000 0.408 248 E N 0.167 120.365 120.200 -0.003 0.000 2.015 248 E HA -0.128 4.219 4.350 -0.005 0.000 0.191 248 E C 2.133 178.733 176.600 0.001 0.000 0.991 248 E CA 0.862 57.267 56.400 0.007 0.000 0.802 248 E CB -0.031 29.679 29.700 0.017 0.000 0.759 248 E HN 0.265 nan 8.360 nan 0.000 0.447 249 I N 1.553 122.119 120.570 -0.005 0.000 2.113 249 I HA -0.321 3.846 4.170 -0.005 0.000 0.242 249 I C 2.511 178.627 176.117 -0.001 0.000 1.064 249 I CA 1.552 62.847 61.300 -0.008 0.000 1.320 249 I CB -1.126 36.863 38.000 -0.018 0.000 1.028 249 I HN 0.214 nan 8.210 nan 0.000 0.406 250 L N 0.423 121.645 121.223 -0.002 0.000 1.989 250 L HA -0.236 4.101 4.340 -0.005 0.000 0.211 250 L C 2.846 179.729 176.870 0.022 0.000 1.071 250 L CA 1.713 56.560 54.840 0.012 0.000 0.749 250 L CB -0.867 41.198 42.059 0.011 0.000 0.890 250 L HN 0.236 nan 8.230 nan 0.000 0.431 251 A N -0.315 122.515 122.820 0.015 0.000 1.948 251 A HA -0.303 4.014 4.320 -0.005 0.000 0.220 251 A C 2.188 179.787 177.584 0.024 0.000 1.177 251 A CA 2.122 54.171 52.037 0.020 0.000 0.636 251 A CB -0.639 18.365 19.000 0.007 0.000 0.815 251 A HN 0.498 nan 8.150 nan 0.000 0.449 252 E N 0.133 120.342 120.200 0.016 0.000 2.070 252 E HA -0.236 4.111 4.350 -0.005 0.000 0.197 252 E C 2.255 178.866 176.600 0.020 0.000 1.004 252 E CA 1.805 58.213 56.400 0.013 0.000 0.805 252 E CB -0.176 29.527 29.700 0.004 0.000 0.744 252 E HN 0.810 nan 8.360 nan 0.000 0.451 253 S N -0.690 115.025 115.700 0.024 0.000 2.428 253 S HA -0.207 4.260 4.470 -0.005 0.000 0.240 253 S C 1.811 176.434 174.600 0.038 0.000 1.036 253 S CA 1.483 59.701 58.200 0.031 0.000 1.009 253 S CB -0.834 62.389 63.200 0.038 0.000 0.803 253 S HN 0.602 nan 8.310 nan 0.000 0.486 254 G N 1.226 110.054 108.800 0.047 0.000 2.168 254 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.263 254 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.263 254 G C 0.888 175.833 174.900 0.075 0.000 0.977 254 G CA 0.527 45.663 45.100 0.058 0.000 0.659 254 G HN 0.601 nan 8.290 nan 0.000 0.533 255 R N -0.493 120.051 120.500 0.073 0.000 2.280 255 R HA 0.238 4.575 4.340 -0.005 0.000 0.195 255 R C 0.995 177.355 176.300 0.100 0.000 0.935 255 R CA 0.390 56.537 56.100 0.078 0.000 1.033 255 R CB 0.516 30.854 30.300 0.062 0.000 0.964 255 R HN 0.353 nan 8.270 nan 0.000 0.489 256 V N 3.211 123.201 119.914 0.127 0.000 2.540 256 V HA -0.101 4.016 4.120 -0.005 0.000 0.297 256 V C 1.329 177.569 176.094 0.244 0.000 1.024 256 V CA 0.614 63.015 62.300 0.168 0.000 1.105 256 V CB 0.965 32.904 31.823 0.193 0.000 0.938 256 V HN 0.413 nan 8.190 nan 0.000 0.482 257 Q N 3.446 123.264 119.800 0.029 0.000 2.322 257 Q HA 0.276 4.613 4.340 -0.005 0.000 0.250 257 Q C 0.409 175.782 176.000 -1.045 0.000 0.853 257 Q CA 0.251 55.914 55.803 -0.233 0.000 0.951 257 Q CB 0.884 29.551 28.738 -0.118 0.000 1.114 257 Q HN 0.733 nan 8.270 nan 0.000 0.523 258 S N -0.037 115.171 115.700 -0.821 0.000 2.550 258 S HA 0.714 5.181 4.470 -0.005 0.000 0.270 258 S C -1.493 172.724 174.600 -0.637 0.000 1.145 258 S CA -0.954 56.684 58.200 -0.937 0.000 0.852 258 S CB 2.123 65.067 63.200 -0.428 0.000 1.119 258 S HN 0.221 nan 8.310 nan 0.000 0.465 259 L N 1.066 122.048 121.223 -0.401 0.000 2.401 259 L HA 0.788 5.126 4.340 -0.005 0.000 0.266 259 L C -1.981 174.763 176.870 -0.210 0.000 0.991 259 L CA -0.173 54.520 54.840 -0.244 0.000 0.818 259 L CB 2.082 44.176 42.059 0.059 0.000 1.321 259 L HN 0.786 nan 8.230 nan 0.000 0.413 260 D N 4.460 124.739 120.400 -0.202 0.000 2.408 260 D HA 0.527 5.165 4.640 -0.005 0.000 0.243 260 D C -0.990 175.224 176.300 -0.142 0.000 1.075 260 D CA 0.270 54.203 54.000 -0.110 0.000 0.832 260 D CB 1.933 42.707 40.800 -0.042 0.000 1.162 260 D HN 0.436 nan 8.370 nan 0.000 0.515 261 L N 3.187 124.338 121.223 -0.121 0.000 2.324 261 L HA 0.488 4.825 4.340 -0.005 0.000 0.274 261 L C -0.055 176.726 176.870 -0.147 0.000 1.012 261 L CA -0.834 53.926 54.840 -0.132 0.000 0.859 261 L CB 1.143 43.148 42.059 -0.089 0.000 1.224 261 L HN 0.179 nan 8.230 nan 0.000 0.429 262 V N -0.761 119.020 119.914 -0.221 0.000 3.145 262 V HA 0.585 4.702 4.120 -0.005 0.000 0.311 262 V C 0.108 176.083 176.094 -0.199 0.000 1.238 262 V CA -0.766 61.397 62.300 -0.228 0.000 1.066 262 V CB 1.834 33.449 31.823 -0.348 0.000 1.144 262 V HN 0.720 nan 8.190 nan 0.000 0.465 263 E N -0.881 119.225 120.200 -0.157 0.000 2.328 263 E HA -0.166 4.181 4.350 -0.005 0.000 0.233 263 E C -0.382 176.179 176.600 -0.066 0.000 1.219 263 E CA 0.770 57.114 56.400 -0.094 0.000 0.717 263 E CB -1.368 28.291 29.700 -0.068 0.000 1.210 263 E HN 0.648 nan 8.360 nan 0.000 0.381 264 V N 2.023 121.897 119.914 -0.065 0.000 2.318 264 V HA 0.167 4.285 4.120 -0.005 0.000 0.271 264 V C 0.530 176.602 176.094 -0.038 0.000 1.030 264 V CA -0.552 61.720 62.300 -0.045 0.000 0.844 264 V CB 1.357 33.154 31.823 -0.043 0.000 1.015 264 V HN 0.160 nan 8.190 nan 0.000 0.460 265 N N 7.303 125.986 118.700 -0.029 0.000 2.527 265 N HA 0.344 5.081 4.740 -0.005 0.000 0.236 265 N C -1.976 173.519 175.510 -0.026 0.000 0.999 265 N CA -1.859 51.174 53.050 -0.029 0.000 0.935 265 N CB 2.434 40.907 38.487 -0.024 0.000 1.132 265 N HN 0.217 nan 8.380 nan 0.000 0.511 266 P HA -0.044 nan 4.420 nan 0.000 0.217 266 P C 1.457 178.738 177.300 -0.032 0.000 1.150 266 P CA 0.504 63.584 63.100 -0.034 0.000 0.832 266 P CB 0.432 32.103 31.700 -0.050 0.000 0.787 267 I N -1.552 118.998 120.570 -0.032 0.000 2.502 267 I HA -0.197 3.971 4.170 -0.005 0.000 0.258 267 I C 1.787 177.893 176.117 -0.018 0.000 1.172 267 I CA 1.662 62.946 61.300 -0.027 0.000 1.430 267 I CB -0.708 37.277 38.000 -0.026 0.000 1.086 267 I HN -0.061 nan 8.210 nan 0.000 0.440 268 L N -1.798 119.416 121.223 -0.015 0.000 2.701 268 L HA 0.203 4.540 4.340 -0.005 0.000 0.238 268 L C 0.795 177.662 176.870 -0.005 0.000 1.106 268 L CA -0.257 54.579 54.840 -0.007 0.000 0.898 268 L CB -0.094 41.965 42.059 -0.001 0.000 1.188 268 L HN -0.000 nan 8.230 nan 0.000 0.508 269 D N 1.294 121.689 120.400 -0.010 0.000 2.393 269 D HA 0.163 4.800 4.640 -0.005 0.000 0.246 269 D C -0.272 176.024 176.300 -0.008 0.000 1.275 269 D CA 0.216 54.212 54.000 -0.007 0.000 0.979 269 D CB 0.762 41.556 40.800 -0.009 0.000 1.101 269 D HN 0.083 nan 8.370 nan 0.000 0.505 270 E N 0.425 120.622 120.200 -0.004 0.000 2.256 270 E HA 0.356 4.703 4.350 -0.005 0.000 0.268 270 E C -0.217 176.380 176.600 -0.004 0.000 0.877 270 E CA -0.784 55.613 56.400 -0.005 0.000 0.757 270 E CB 1.833 31.532 29.700 -0.003 0.000 1.183 270 E HN 0.250 nan 8.360 nan 0.000 0.418 271 R N 2.010 122.506 120.500 -0.007 0.000 3.826 271 R HA -0.273 4.064 4.340 -0.005 0.000 0.295 271 R C -0.046 176.254 176.300 0.001 0.000 1.200 271 R CA 0.986 57.084 56.100 -0.004 0.000 0.818 271 R CB -2.369 27.930 30.300 -0.001 0.000 1.216 271 R HN 0.985 nan 8.270 nan 0.000 0.513 272 N N 0.027 118.725 118.700 -0.003 0.000 2.708 272 N HA -0.246 4.491 4.740 -0.005 0.000 0.249 272 N C 1.095 176.613 175.510 0.015 0.000 1.097 272 N CA 1.729 54.780 53.050 0.002 0.000 0.710 272 N CB -0.315 38.175 38.487 0.005 0.000 1.032 272 N HN 0.768 nan 8.380 nan 0.000 0.551 273 R N -2.984 117.524 120.500 0.014 0.000 2.161 273 R HA 0.085 4.422 4.340 -0.005 0.000 0.213 273 R C 1.498 177.817 176.300 0.031 0.000 1.055 273 R CA 1.370 57.485 56.100 0.025 0.000 0.996 273 R CB -0.565 29.747 30.300 0.020 0.000 0.901 273 R HN 0.163 nan 8.270 nan 0.000 0.456 274 T N 1.517 116.083 114.554 0.019 0.000 2.746 274 T HA -0.089 4.258 4.350 -0.005 0.000 0.267 274 T C 2.106 176.813 174.700 0.012 0.000 1.039 274 T CA 1.604 63.714 62.100 0.016 0.000 1.142 274 T CB -0.236 68.635 68.868 0.004 0.000 0.866 274 T HN 0.488 nan 8.240 nan 0.000 0.444 275 A N 1.595 124.421 122.820 0.011 0.000 1.933 275 A HA -0.134 4.183 4.320 -0.005 0.000 0.218 275 A C 2.194 179.792 177.584 0.023 0.000 1.175 275 A CA 1.609 53.652 52.037 0.011 0.000 0.628 275 A CB -0.520 18.491 19.000 0.018 0.000 0.814 275 A HN 0.580 nan 8.150 nan 0.000 0.444 276 E N -0.554 119.668 120.200 0.037 0.000 2.077 276 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 276 E C 2.089 178.729 176.600 0.067 0.000 0.989 276 E CA 1.275 57.706 56.400 0.052 0.000 0.800 276 E CB -0.260 29.475 29.700 0.059 0.000 0.746 276 E HN 0.531 nan 8.360 nan 0.000 0.452 277 M N 0.141 119.785 119.600 0.073 0.000 2.108 277 M HA -0.179 4.298 4.480 -0.005 0.000 0.261 277 M C 2.220 178.521 176.300 0.001 0.000 1.066 277 M CA 1.181 56.532 55.300 0.084 0.000 1.107 277 M CB -0.521 32.127 32.600 0.082 0.000 1.356 277 M HN 0.159 nan 8.290 nan 0.000 0.406 278 L N -0.466 120.745 121.223 -0.019 0.000 2.005 278 L HA -0.099 4.238 4.340 -0.005 0.000 0.207 278 L C 2.539 179.383 176.870 -0.044 0.000 1.072 278 L CA 1.184 55.990 54.840 -0.057 0.000 0.744 278 L CB -1.190 40.834 42.059 -0.059 0.000 0.895 278 L HN 0.022 nan 8.230 nan 0.000 0.433 279 V N 0.004 119.909 119.914 -0.015 0.000 2.453 279 V HA -0.295 3.822 4.120 -0.005 0.000 0.252 279 V C 2.468 178.564 176.094 0.003 0.000 1.068 279 V CA 1.964 64.258 62.300 -0.010 0.000 1.070 279 V CB -1.463 30.364 31.823 0.007 0.000 0.664 279 V HN 0.614 nan 8.190 nan 0.000 0.461 280 G N -0.776 108.045 108.800 0.035 0.000 2.403 280 G HA2 -0.123 3.834 3.960 -0.005 0.000 0.216 280 G HA3 -0.123 3.834 3.960 -0.005 0.000 0.216 280 G C 1.524 176.478 174.900 0.090 0.000 1.154 280 G CA 0.489 45.650 45.100 0.102 0.000 0.784 280 G HN 0.489 nan 8.290 nan 0.000 0.538 281 L N 0.557 121.728 121.223 -0.086 0.000 2.240 281 L HA 0.105 4.442 4.340 -0.005 0.000 0.211 281 L C 3.280 180.081 176.870 -0.114 0.000 1.106 281 L CA 0.631 55.334 54.840 -0.229 0.000 0.793 281 L CB -0.205 41.659 42.059 -0.326 0.000 0.927 281 L HN 0.284 nan 8.230 nan 0.000 0.446 282 A N 0.403 123.172 122.820 -0.085 0.000 1.898 282 A HA -0.135 4.182 4.320 -0.005 0.000 0.216 282 A C 2.194 179.720 177.584 -0.098 0.000 1.181 282 A CA 1.267 53.249 52.037 -0.091 0.000 0.620 282 A CB -0.599 18.349 19.000 -0.085 0.000 0.819 282 A HN 0.361 nan 8.150 nan 0.000 0.442 283 L N -0.354 120.837 121.223 -0.053 0.000 2.201 283 L HA -0.113 4.224 4.340 -0.005 0.000 0.212 283 L C 2.644 179.510 176.870 -0.006 0.000 1.105 283 L CA 1.143 55.963 54.840 -0.032 0.000 0.775 283 L CB -0.345 41.719 42.059 0.007 0.000 0.913 283 L HN 0.306 nan 8.230 nan 0.000 0.440 284 S N 0.039 115.750 115.700 0.018 0.000 2.371 284 S HA -0.098 4.369 4.470 -0.005 0.000 0.224 284 S C 1.812 176.410 174.600 -0.004 0.000 1.029 284 S CA 0.753 58.980 58.200 0.045 0.000 0.978 284 S CB -0.158 63.122 63.200 0.134 0.000 0.833 284 S HN 0.220 nan 8.310 nan 0.000 0.466 285 L N 0.989 122.186 121.223 -0.044 0.000 2.217 285 L HA 0.194 4.531 4.340 -0.005 0.000 0.211 285 L C 1.088 177.900 176.870 -0.097 0.000 1.107 285 L CA 1.454 56.260 54.840 -0.056 0.000 0.783 285 L CB -0.404 41.620 42.059 -0.059 0.000 0.919 285 L HN 0.200 nan 8.230 nan 0.000 0.442 286 L N -0.555 120.572 121.223 -0.160 0.000 2.783 286 L HA 0.388 4.726 4.340 -0.005 0.000 0.236 286 L C 1.333 178.210 176.870 0.012 0.000 1.225 286 L CA 0.725 55.425 54.840 -0.233 0.000 1.026 286 L CB -0.016 41.711 42.059 -0.553 0.000 1.314 286 L HN 0.375 nan 8.230 nan 0.000 0.489 287 G N -1.323 107.488 108.800 0.018 0.000 2.491 287 G HA2 -0.265 3.692 3.960 -0.005 0.000 0.203 287 G HA3 -0.265 3.692 3.960 -0.005 0.000 0.203 287 G C 0.575 175.497 174.900 0.037 0.000 1.052 287 G CA -0.311 44.818 45.100 0.048 0.000 0.675 287 G HN 0.217 nan 8.290 nan 0.000 0.504 288 K N 1.668 122.093 120.400 0.042 0.000 2.511 288 K HA 0.243 4.560 4.320 -0.005 0.000 0.277 288 K C 0.220 176.834 176.600 0.025 0.000 1.025 288 K CA 0.655 56.961 56.287 0.032 0.000 1.112 288 K CB 0.067 32.584 32.500 0.029 0.000 0.859 288 K HN 0.450 nan 8.250 nan 0.000 0.485 289 R N 3.998 124.514 120.500 0.028 0.000 2.744 289 R HA 0.272 4.609 4.340 -0.005 0.000 0.279 289 R C 1.139 177.468 176.300 0.048 0.000 0.977 289 R CA -1.006 55.115 56.100 0.036 0.000 0.906 289 R CB 1.034 31.360 30.300 0.043 0.000 1.197 289 R HN 0.479 nan 8.270 nan 0.000 0.463 290 I N 1.309 121.910 120.570 0.052 0.000 2.113 290 I HA -0.167 4.000 4.170 -0.005 0.000 0.238 290 I C 1.212 177.399 176.117 0.117 0.000 1.070 290 I CA 1.698 63.031 61.300 0.054 0.000 1.332 290 I CB -0.345 37.685 38.000 0.050 0.000 1.044 290 I HN 0.482 nan 8.210 nan 0.000 0.402 291 F N 0.000 119.939 119.950 -0.018 0.000 2.286 291 F HA 0.000 4.529 4.527 0.003 0.000 0.279 291 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 291 F CB 0.000 38.993 39.000 -0.012 0.000 1.145 291 F HN 0.000 nan 8.300 nan 0.000 0.574