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 3b3d_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTHLQAKAT LHNGVEMPWF GLGVFQVEEG SELVNAVKTA IVHGYRSIDT DATA SEQUENCE AAIYGNEAGV GEGIREGIEE AGISREDLFI TSKVWNADLG YEETLAAFET DATA SEQUENCE SLSKLGLDYL DLYLIHWPVE GKYKEAWRAL ETLYKEGRIK AIGVSNFQIH DATA SEQUENCE HLEDLMTAAE IKPMINQVEF HPRLTQKELI RYCQNQGIQM EAWSPLMQGQ DATA SEQUENCE LLDHPVLADI AQTYNKSVAQ IILRWDLQHG IITIPKSTKE HRIKENASVF DATA SEQUENCE DFELTQDDMN RIDALNENLR VGPDPDNFDF 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 0.000 176.180 176.300 -0.200 0.000 1.140 1 M CA 0.000 55.229 55.300 -0.119 0.000 0.988 1 M CB 0.000 32.508 32.600 -0.153 0.000 1.302 2 T N -2.562 111.779 114.554 -0.355 0.000 3.598 2 T HA 0.408 4.737 4.350 -0.035 0.000 0.343 2 T C 0.038 174.771 174.700 0.055 0.000 1.697 2 T CA 0.003 61.936 62.100 -0.279 0.000 1.247 2 T CB -0.598 67.985 68.868 -0.475 0.000 1.210 2 T HN 0.679 nan 8.240 nan 0.000 0.820 3 T N 1.868 116.425 114.554 0.005 0.000 3.037 3 T HA 0.107 4.436 4.350 -0.035 0.000 0.252 3 T C 0.401 175.057 174.700 -0.073 0.000 1.073 3 T CA 0.289 62.431 62.100 0.069 0.000 1.091 3 T CB -0.064 68.851 68.868 0.079 0.000 0.935 3 T HN 0.911 nan 8.240 nan 0.000 0.488 4 H N -1.799 116.825 119.070 -0.742 0.000 3.014 4 H HA 0.283 4.818 4.556 -0.035 0.000 0.337 4 H C 0.385 174.858 175.328 -1.426 0.000 1.320 4 H CA -0.790 54.502 56.048 -1.261 0.000 1.128 4 H CB 0.285 29.729 29.762 -0.530 0.000 1.862 4 H HN -0.121 nan 8.280 nan 0.000 0.536 5 L N -0.034 120.517 121.223 -1.120 0.000 2.189 5 L HA -0.161 4.158 4.340 -0.035 0.000 0.214 5 L C 1.184 177.848 176.870 -0.344 0.000 1.097 5 L CA 1.681 56.153 54.840 -0.614 0.000 0.764 5 L CB -0.136 41.713 42.059 -0.349 0.000 0.900 5 L HN 0.628 nan 8.230 nan 0.000 0.436 6 Q N -0.957 118.626 119.800 -0.361 0.000 2.172 6 Q HA 0.273 4.592 4.340 -0.035 0.000 0.217 6 Q C 0.233 175.981 176.000 -0.421 0.000 0.832 6 Q CA -0.307 55.377 55.803 -0.198 0.000 1.010 6 Q CB 0.806 29.579 28.738 0.059 0.000 1.133 6 Q HN 0.357 nan 8.270 nan 0.000 0.489 7 A N 1.925 124.242 122.820 -0.838 0.000 2.425 7 A HA 0.269 4.568 4.320 -0.035 0.000 0.249 7 A C -0.038 177.525 177.584 -0.035 0.000 1.084 7 A CA 0.039 51.810 52.037 -0.443 0.000 0.781 7 A CB 0.383 19.174 19.000 -0.348 0.000 1.019 7 A HN 0.029 nan 8.150 nan 0.000 0.490 8 K N 1.367 121.737 120.400 -0.051 0.000 2.259 8 K HA 0.639 4.938 4.320 -0.035 0.000 0.252 8 K C -0.388 175.907 176.600 -0.508 0.000 0.936 8 K CA -0.436 55.676 56.287 -0.292 0.000 0.810 8 K CB 2.178 34.553 32.500 -0.208 0.000 1.143 8 K HN 0.712 nan 8.250 nan 0.000 0.427 9 A N 1.647 123.792 122.820 -1.126 0.000 2.340 9 A HA 0.401 4.699 4.320 -0.035 0.000 0.268 9 A C -0.213 177.083 177.584 -0.479 0.000 1.100 9 A CA -0.243 51.190 52.037 -1.008 0.000 0.803 9 A CB 0.215 18.233 19.000 -1.637 0.000 1.043 9 A HN 0.593 nan 8.150 nan 0.000 0.488 10 T N 3.483 117.876 114.554 -0.269 0.000 2.733 10 T HA 0.441 4.770 4.350 -0.035 0.000 0.294 10 T C 0.359 174.966 174.700 -0.154 0.000 0.956 10 T CA -0.085 61.917 62.100 -0.164 0.000 0.987 10 T CB 0.021 68.847 68.868 -0.071 0.000 0.920 10 T HN 0.437 nan 8.240 nan 0.000 0.470 11 L N 2.917 124.046 121.223 -0.157 0.000 2.476 11 L HA 0.209 4.527 4.340 -0.035 0.000 0.255 11 L C 2.151 178.972 176.870 -0.082 0.000 1.218 11 L CA -0.618 54.134 54.840 -0.146 0.000 0.819 11 L CB 0.212 42.171 42.059 -0.167 0.000 1.119 11 L HN 0.837 nan 8.230 nan 0.000 0.485 12 H N 0.098 119.145 119.070 -0.039 0.000 2.521 12 H HA -0.103 4.431 4.556 -0.036 0.000 0.286 12 H C 1.182 176.510 175.328 0.000 0.000 1.034 12 H CA 1.242 57.274 56.048 -0.026 0.000 1.278 12 H CB -0.494 29.247 29.762 -0.035 0.000 1.386 12 H HN 0.654 nan 8.280 nan 0.000 0.567 13 N N 0.049 118.728 118.700 -0.035 0.000 2.268 13 N HA 0.101 4.819 4.740 -0.035 0.000 0.204 13 N C 1.250 176.790 175.510 0.050 0.000 1.124 13 N CA 0.475 53.567 53.050 0.071 0.000 0.838 13 N CB 0.078 38.610 38.487 0.076 0.000 0.994 13 N HN 0.617 nan 8.380 nan 0.000 0.489 14 G N -0.589 108.223 108.800 0.020 0.000 2.175 14 G HA2 -0.249 3.690 3.960 -0.035 0.000 0.244 14 G HA3 -0.249 3.690 3.960 -0.035 0.000 0.244 14 G C -0.357 174.545 174.900 0.005 0.000 0.982 14 G CA 0.154 45.262 45.100 0.013 0.000 0.641 14 G HN 0.281 nan 8.290 nan 0.000 0.527 15 V N 2.467 122.385 119.914 0.007 0.000 2.508 15 V HA 0.331 4.430 4.120 -0.035 0.000 0.281 15 V C 0.420 176.509 176.094 -0.009 0.000 1.041 15 V CA -0.466 61.859 62.300 0.043 0.000 1.016 15 V CB 1.418 33.307 31.823 0.110 0.000 0.984 15 V HN 0.324 nan 8.190 nan 0.000 0.478 16 E N 5.744 125.942 120.200 -0.003 0.000 2.223 16 E HA 0.280 4.609 4.350 -0.035 0.000 0.282 16 E C -0.356 176.136 176.600 -0.181 0.000 1.046 16 E CA -0.081 56.259 56.400 -0.099 0.000 0.857 16 E CB 1.488 31.157 29.700 -0.053 0.000 1.055 16 E HN 0.614 nan 8.360 nan 0.000 0.409 17 M N 4.304 123.625 119.600 -0.465 0.000 2.243 17 M HA 0.349 4.808 4.480 -0.035 0.000 0.324 17 M C -2.650 173.227 176.300 -0.705 0.000 1.031 17 M CA -2.140 52.596 55.300 -0.939 0.000 0.949 17 M CB 2.084 34.026 32.600 -1.096 0.000 1.615 17 M HN -0.039 nan 8.290 nan 0.000 0.430 18 P HA -0.063 nan 4.420 nan 0.000 0.262 18 P C -0.537 176.629 177.300 -0.225 0.000 1.182 18 P CA 0.582 63.518 63.100 -0.273 0.000 0.761 18 P CB 0.212 31.855 31.700 -0.093 0.000 0.795 19 W N 2.774 124.018 121.300 -0.092 0.000 2.392 19 W HA -0.011 4.628 4.660 -0.036 0.000 0.279 19 W C 0.777 177.332 176.519 0.060 0.000 1.225 19 W CA 0.392 57.720 57.345 -0.028 0.000 1.233 19 W CB -0.096 29.374 29.460 0.017 0.000 1.122 19 W HN 0.278 nan 8.180 nan 0.000 0.561 20 F N -0.087 119.959 119.950 0.161 0.000 2.518 20 F HA 0.635 5.142 4.527 -0.034 0.000 0.323 20 F C 0.344 176.168 175.800 0.041 0.000 1.129 20 F CA -0.686 57.376 58.000 0.103 0.000 0.920 20 F CB 1.024 40.103 39.000 0.131 0.000 1.160 20 F HN -0.230 nan 8.300 nan 0.000 0.440 21 G N 4.242 113.048 108.800 0.009 0.000 2.766 21 G HA2 0.528 4.467 3.960 -0.035 0.000 0.288 21 G HA3 0.528 4.467 3.960 -0.035 0.000 0.288 21 G C -2.487 172.600 174.900 0.312 0.000 1.408 21 G CA -0.952 44.297 45.100 0.249 0.000 0.852 21 G HN 0.647 nan 8.290 nan 0.000 0.487 22 L N 1.282 122.756 121.223 0.419 0.000 2.272 22 L HA 0.715 5.034 4.340 -0.035 0.000 0.289 22 L C 0.740 177.686 176.870 0.127 0.000 1.032 22 L CA -0.329 54.665 54.840 0.256 0.000 0.810 22 L CB 0.994 43.083 42.059 0.050 0.000 1.205 22 L HN 0.655 nan 8.230 nan 0.000 0.422 23 G N 5.144 113.979 108.800 0.058 0.000 2.364 23 G HA2 0.475 4.413 3.960 -0.035 0.000 0.267 23 G HA3 0.475 4.413 3.960 -0.035 0.000 0.267 23 G C -0.513 174.405 174.900 0.031 0.000 1.233 23 G CA -0.377 44.743 45.100 0.034 0.000 0.885 23 G HN 0.537 nan 8.290 nan 0.000 0.490 24 V N 2.819 122.804 119.914 0.118 0.000 2.837 24 V HA 0.663 4.762 4.120 -0.035 0.000 0.310 24 V C -0.282 175.664 176.094 -0.246 0.000 1.059 24 V CA -0.681 61.632 62.300 0.021 0.000 1.004 24 V CB 1.492 33.407 31.823 0.152 0.000 1.045 24 V HN 0.603 nan 8.190 nan 0.000 0.465 25 F N 0.664 120.220 119.950 -0.656 0.000 2.685 25 F HA 0.351 4.857 4.527 -0.036 0.000 0.315 25 F C 0.104 175.543 175.800 -0.601 0.000 1.126 25 F CA -1.475 56.238 58.000 -0.479 0.000 0.950 25 F CB 1.996 40.869 39.000 -0.213 0.000 1.360 25 F HN 0.488 nan 8.300 nan 0.000 0.469 26 Q N 3.168 122.916 119.800 -0.086 0.000 2.628 26 Q HA 0.174 4.493 4.340 -0.035 0.000 0.234 26 Q C -1.460 174.392 176.000 -0.246 0.000 1.348 26 Q CA 0.314 55.995 55.803 -0.203 0.000 0.865 26 Q CB -0.664 27.990 28.738 -0.140 0.000 1.671 26 Q HN 0.356 nan 8.270 nan 0.000 0.552 27 V N 4.191 123.993 119.914 -0.187 0.000 2.384 27 V HA 0.129 4.228 4.120 -0.035 0.000 0.287 27 V C 0.607 176.650 176.094 -0.085 0.000 1.020 27 V CA 0.091 62.311 62.300 -0.133 0.000 0.850 27 V CB 1.166 32.929 31.823 -0.100 0.000 0.987 27 V HN 0.877 nan 8.190 nan 0.000 0.436 28 E N 4.096 124.254 120.200 -0.071 0.000 3.867 28 E HA -0.342 3.987 4.350 -0.035 0.000 0.227 28 E C 0.126 176.708 176.600 -0.030 0.000 1.216 28 E CA 1.930 58.299 56.400 -0.051 0.000 2.109 28 E CB -1.264 28.407 29.700 -0.048 0.000 1.809 28 E HN 1.170 nan 8.360 nan 0.000 0.324 29 E N 0.523 120.709 120.200 -0.024 0.000 7.576 29 E HA 0.243 4.572 4.350 -0.035 0.000 0.451 29 E C 0.433 177.028 176.600 -0.008 0.000 0.533 29 E CA 1.229 57.624 56.400 -0.009 0.000 1.249 29 E CB -1.120 28.580 29.700 0.000 0.000 0.953 29 E HN 1.753 nan 8.360 nan 0.000 0.262 30 G N 2.207 111.005 108.800 -0.003 0.000 2.509 30 G HA2 -0.407 3.532 3.960 -0.035 0.000 0.256 30 G HA3 -0.407 3.532 3.960 -0.035 0.000 0.256 30 G C 0.996 175.892 174.900 -0.006 0.000 1.152 30 G CA 1.059 46.157 45.100 -0.004 0.000 0.951 30 G HN 1.572 nan 8.290 nan 0.000 0.559 31 S N 0.064 115.760 115.700 -0.007 0.000 2.422 31 S HA -0.321 4.128 4.470 -0.035 0.000 0.248 31 S C 2.115 176.710 174.600 -0.008 0.000 1.069 31 S CA 2.964 61.161 58.200 -0.006 0.000 1.214 31 S CB -0.498 62.698 63.200 -0.007 0.000 1.122 31 S HN 0.864 nan 8.310 nan 0.000 0.432 32 E N -0.001 120.192 120.200 -0.012 0.000 2.033 32 E HA -0.067 4.262 4.350 -0.035 0.000 0.189 32 E C 2.307 178.897 176.600 -0.018 0.000 0.979 32 E CA 0.869 57.260 56.400 -0.015 0.000 0.802 32 E CB -0.379 29.309 29.700 -0.020 0.000 0.763 32 E HN 0.496 nan 8.360 nan 0.000 0.449 33 L N 1.359 122.571 121.223 -0.019 0.000 2.011 33 L HA -0.238 4.080 4.340 -0.035 0.000 0.225 33 L C 2.447 179.312 176.870 -0.008 0.000 1.084 33 L CA 1.885 56.716 54.840 -0.014 0.000 0.791 33 L CB -0.973 41.080 42.059 -0.010 0.000 0.898 33 L HN 0.182 nan 8.230 nan 0.000 0.440 34 V N 0.371 120.282 119.914 -0.005 0.000 2.332 34 V HA -0.315 3.784 4.120 -0.035 0.000 0.248 34 V C 2.530 178.621 176.094 -0.005 0.000 1.055 34 V CA 2.105 64.404 62.300 -0.002 0.000 1.038 34 V CB -0.887 30.936 31.823 -0.000 0.000 0.651 34 V HN 0.606 nan 8.190 nan 0.000 0.450 35 N N 0.332 119.027 118.700 -0.008 0.000 2.188 35 N HA -0.163 4.556 4.740 -0.035 0.000 0.184 35 N C 1.889 177.387 175.510 -0.021 0.000 1.018 35 N CA 1.545 54.589 53.050 -0.009 0.000 0.858 35 N CB 0.023 38.506 38.487 -0.006 0.000 0.989 35 N HN 0.454 nan 8.380 nan 0.000 0.426 36 A N 0.962 123.764 122.820 -0.030 0.000 1.877 36 A HA -0.082 4.217 4.320 -0.035 0.000 0.216 36 A C 2.511 180.052 177.584 -0.071 0.000 1.186 36 A CA 1.514 53.518 52.037 -0.054 0.000 0.620 36 A CB -0.865 18.105 19.000 -0.049 0.000 0.822 36 A HN 0.189 nan 8.150 nan 0.000 0.443 37 V N 0.483 120.372 119.914 -0.043 0.000 2.343 37 V HA -0.268 3.831 4.120 -0.035 0.000 0.247 37 V C 2.559 178.637 176.094 -0.028 0.000 1.051 37 V CA 2.370 64.648 62.300 -0.037 0.000 1.036 37 V CB -0.699 31.123 31.823 -0.002 0.000 0.654 37 V HN 0.718 nan 8.190 nan 0.000 0.451 38 K N -0.015 120.377 120.400 -0.012 0.000 2.009 38 K HA -0.216 4.083 4.320 -0.035 0.000 0.210 38 K C 2.211 178.815 176.600 0.007 0.000 1.049 38 K CA 2.190 58.479 56.287 0.004 0.000 0.929 38 K CB -0.464 32.041 32.500 0.008 0.000 0.714 38 K HN 0.470 nan 8.250 nan 0.000 0.440 39 T N 1.017 115.565 114.554 -0.009 0.000 2.665 39 T HA -0.197 4.131 4.350 -0.035 0.000 0.268 39 T C 1.896 176.600 174.700 0.006 0.000 1.035 39 T CA 1.672 63.771 62.100 -0.001 0.000 1.151 39 T CB -0.426 68.423 68.868 -0.030 0.000 0.862 39 T HN 0.486 nan 8.240 nan 0.000 0.438 40 A N 0.875 123.631 122.820 -0.107 0.000 1.877 40 A HA -0.048 4.251 4.320 -0.035 0.000 0.216 40 A C 2.309 179.930 177.584 0.062 0.000 1.186 40 A CA 1.382 53.259 52.037 -0.266 0.000 0.620 40 A CB -0.794 17.759 19.000 -0.745 0.000 0.822 40 A HN 0.540 nan 8.150 nan 0.000 0.443 41 I N -0.480 120.128 120.570 0.063 0.000 2.179 41 I HA -0.216 3.932 4.170 -0.035 0.000 0.242 41 I C 2.346 178.548 176.117 0.143 0.000 1.088 41 I CA 1.229 62.608 61.300 0.132 0.000 1.357 41 I CB -0.365 37.686 38.000 0.085 0.000 1.051 41 I HN 0.153 nan 8.210 nan 0.000 0.409 42 V N 0.322 120.306 119.914 0.117 0.000 2.407 42 V HA -0.335 3.764 4.120 -0.035 0.000 0.248 42 V C 2.498 178.681 176.094 0.149 0.000 1.055 42 V CA 2.290 64.656 62.300 0.111 0.000 1.049 42 V CB -0.985 30.892 31.823 0.089 0.000 0.662 42 V HN 0.483 nan 8.190 nan 0.000 0.455 43 H N 0.312 119.448 119.070 0.111 0.000 2.421 43 H HA 0.063 4.597 4.556 -0.036 0.000 0.298 43 H C 1.657 177.082 175.328 0.161 0.000 1.087 43 H CA 1.620 57.754 56.048 0.143 0.000 1.330 43 H CB 0.045 29.923 29.762 0.194 0.000 1.388 43 H HN 0.469 nan 8.280 nan 0.000 0.526 44 G N -2.577 106.316 108.800 0.154 0.000 2.559 44 G HA2 -0.174 3.765 3.960 -0.035 0.000 0.202 44 G HA3 -0.174 3.765 3.960 -0.035 0.000 0.202 44 G C -0.493 174.512 174.900 0.174 0.000 0.992 44 G CA -0.220 44.923 45.100 0.071 0.000 0.764 44 G HN 0.322 nan 8.290 nan 0.000 0.525 45 Y N 0.865 121.236 120.300 0.117 0.000 2.497 45 Y HA 0.495 5.024 4.550 -0.036 0.000 0.334 45 Y C 1.641 177.619 175.900 0.129 0.000 1.199 45 Y CA -0.160 58.036 58.100 0.160 0.000 1.425 45 Y CB 0.691 39.278 38.460 0.211 0.000 1.291 45 Y HN -0.058 nan 8.280 nan 0.000 0.562 46 R N 0.960 121.630 120.500 0.284 0.000 2.566 46 R HA 0.161 4.480 4.340 -0.035 0.000 0.388 46 R C -0.707 175.735 176.300 0.238 0.000 0.989 46 R CA -0.113 56.113 56.100 0.210 0.000 1.164 46 R CB 0.988 31.373 30.300 0.142 0.000 1.459 46 R HN 0.423 nan 8.270 nan 0.000 0.553 47 S N 1.098 116.968 115.700 0.282 0.000 2.614 47 S HA 0.670 5.118 4.470 -0.035 0.000 0.288 47 S C -0.947 173.823 174.600 0.283 0.000 1.137 47 S CA -0.585 57.786 58.200 0.286 0.000 0.992 47 S CB 0.859 64.174 63.200 0.192 0.000 1.026 47 S HN 0.070 nan 8.310 nan 0.000 0.486 48 I N 4.257 124.969 120.570 0.237 0.000 2.466 48 I HA 0.448 4.597 4.170 -0.035 0.000 0.289 48 I C -0.765 175.455 176.117 0.171 0.000 1.026 48 I CA -0.567 60.843 61.300 0.182 0.000 1.078 48 I CB 1.871 39.950 38.000 0.131 0.000 1.249 48 I HN 0.677 nan 8.210 nan 0.000 0.429 49 D N 4.536 125.036 120.400 0.167 0.000 2.408 49 D HA 0.441 5.060 4.640 -0.035 0.000 0.243 49 D C -0.895 175.530 176.300 0.207 0.000 1.075 49 D CA 0.128 54.221 54.000 0.155 0.000 0.832 49 D CB 2.546 43.429 40.800 0.138 0.000 1.162 49 D HN 0.615 nan 8.370 nan 0.000 0.515 50 T N 1.174 115.797 114.554 0.115 0.000 2.742 50 T HA 0.828 5.157 4.350 -0.035 0.000 0.282 50 T C -1.680 172.706 174.700 -0.522 0.000 1.025 50 T CA -0.367 61.738 62.100 0.008 0.000 1.020 50 T CB 1.470 70.413 68.868 0.125 0.000 1.317 50 T HN 0.513 nan 8.240 nan 0.000 0.538 51 A N -0.173 121.898 122.820 -1.250 0.000 2.574 51 A HA 0.781 5.079 4.320 -0.035 0.000 0.297 51 A C 0.711 177.970 177.584 -0.541 0.000 1.062 51 A CA 0.063 51.630 52.037 -0.783 0.000 0.686 51 A CB 0.744 19.345 19.000 -0.665 0.000 1.285 51 A HN 1.199 nan 8.150 nan 0.000 0.403 52 A N 1.103 123.846 122.820 -0.129 0.000 2.015 52 A HA 0.037 4.336 4.320 -0.035 0.000 0.219 52 A C 1.662 179.235 177.584 -0.018 0.000 1.163 52 A CA 1.588 53.621 52.037 -0.007 0.000 0.646 52 A CB -0.313 18.754 19.000 0.111 0.000 0.806 52 A HN 0.960 nan 8.150 nan 0.000 0.448 53 I N -0.900 119.627 120.570 -0.071 0.000 2.493 53 I HA -0.193 3.955 4.170 -0.035 0.000 0.254 53 I C 1.875 177.951 176.117 -0.069 0.000 1.160 53 I CA 1.184 62.298 61.300 -0.310 0.000 1.445 53 I CB -0.658 36.748 38.000 -0.991 0.000 1.086 53 I HN 0.395 nan 8.210 nan 0.000 0.433 54 Y N 1.657 121.925 120.300 -0.055 0.000 1.997 54 Y HA -0.269 4.260 4.550 -0.036 0.000 0.265 54 Y C 2.208 178.085 175.900 -0.037 0.000 1.193 54 Y CA 1.196 59.294 58.100 -0.004 0.000 1.106 54 Y CB -1.550 36.940 38.460 0.049 0.000 0.940 54 Y HN 0.415 nan 8.280 nan 0.000 0.494 55 G N 0.030 108.934 108.800 0.173 0.000 2.149 55 G HA2 -0.285 3.654 3.960 -0.035 0.000 0.235 55 G HA3 -0.285 3.654 3.960 -0.035 0.000 0.235 55 G C -0.013 174.946 174.900 0.097 0.000 1.018 55 G CA 0.441 45.592 45.100 0.086 0.000 0.728 55 G HN 0.644 nan 8.290 nan 0.000 0.508 56 N N -0.804 117.995 118.700 0.165 0.000 2.517 56 N HA 0.289 5.008 4.740 -0.035 0.000 0.285 56 N C 0.715 176.303 175.510 0.131 0.000 1.528 56 N CA 0.125 53.251 53.050 0.126 0.000 0.892 56 N CB 0.446 38.989 38.487 0.093 0.000 1.356 56 N HN 0.361 nan 8.380 nan 0.000 0.495 57 E N 0.293 120.554 120.200 0.101 0.000 2.152 57 E HA 0.008 4.337 4.350 -0.035 0.000 0.192 57 E C 1.752 178.371 176.600 0.032 0.000 0.983 57 E CA 1.098 57.536 56.400 0.065 0.000 0.818 57 E CB 0.060 29.776 29.700 0.027 0.000 0.758 57 E HN 0.583 nan 8.360 nan 0.000 0.467 58 A N 1.052 123.887 122.820 0.025 0.000 1.877 58 A HA -0.116 4.183 4.320 -0.035 0.000 0.216 58 A C 2.397 179.989 177.584 0.013 0.000 1.186 58 A CA 1.728 53.770 52.037 0.010 0.000 0.620 58 A CB -1.210 17.794 19.000 0.007 0.000 0.822 58 A HN 0.372 nan 8.150 nan 0.000 0.443 59 G N -0.403 108.411 108.800 0.023 0.000 2.446 59 G HA2 -0.161 3.777 3.960 -0.035 0.000 0.217 59 G HA3 -0.161 3.777 3.960 -0.035 0.000 0.217 59 G C 1.530 176.445 174.900 0.024 0.000 1.168 59 G CA 1.361 46.473 45.100 0.021 0.000 0.771 59 G HN 0.332 nan 8.290 nan 0.000 0.551 60 V N 1.715 121.655 119.914 0.044 0.000 2.324 60 V HA -0.141 3.958 4.120 -0.035 0.000 0.250 60 V C 3.157 179.262 176.094 0.018 0.000 1.060 60 V CA 2.135 64.462 62.300 0.045 0.000 1.042 60 V CB -1.187 30.684 31.823 0.080 0.000 0.650 60 V HN 0.460 nan 8.190 nan 0.000 0.450 61 G N -0.368 108.435 108.800 0.005 0.000 2.446 61 G HA2 -0.336 3.603 3.960 -0.035 0.000 0.217 61 G HA3 -0.336 3.603 3.960 -0.035 0.000 0.217 61 G C 1.516 176.409 174.900 -0.013 0.000 1.168 61 G CA 1.167 46.257 45.100 -0.016 0.000 0.771 61 G HN 0.553 nan 8.290 nan 0.000 0.551 62 E N 0.760 120.957 120.200 -0.006 0.000 2.072 62 E HA 0.033 4.362 4.350 -0.035 0.000 0.191 62 E C 2.626 179.226 176.600 -0.000 0.000 0.985 62 E CA 1.526 57.924 56.400 -0.004 0.000 0.801 62 E CB -0.971 28.727 29.700 -0.002 0.000 0.750 62 E HN 0.217 nan 8.360 nan 0.000 0.452 63 G N 0.817 109.619 108.800 0.004 0.000 2.440 63 G HA2 -0.258 3.680 3.960 -0.035 0.000 0.218 63 G HA3 -0.258 3.680 3.960 -0.035 0.000 0.218 63 G C 1.710 176.614 174.900 0.007 0.000 1.154 63 G CA 1.116 46.219 45.100 0.005 0.000 0.767 63 G HN 0.344 nan 8.290 nan 0.000 0.552 64 I N -0.162 120.412 120.570 0.006 0.000 2.226 64 I HA -0.155 3.994 4.170 -0.035 0.000 0.245 64 I C 3.012 179.130 176.117 0.002 0.000 1.100 64 I CA 1.049 62.352 61.300 0.005 0.000 1.374 64 I CB -0.203 37.792 38.000 -0.010 0.000 1.057 64 I HN 0.077 nan 8.210 nan 0.000 0.413 65 R N 0.762 121.259 120.500 -0.005 0.000 2.070 65 R HA -0.207 4.112 4.340 -0.035 0.000 0.233 65 R C 2.274 178.576 176.300 0.003 0.000 1.137 65 R CA 2.056 58.154 56.100 -0.005 0.000 0.945 65 R CB -0.265 30.030 30.300 -0.008 0.000 0.845 65 R HN 0.552 nan 8.270 nan 0.000 0.430 66 E N -0.824 119.379 120.200 0.006 0.000 2.158 66 E HA -0.055 4.273 4.350 -0.035 0.000 0.191 66 E C 1.972 178.581 176.600 0.016 0.000 0.982 66 E CA 0.995 57.401 56.400 0.010 0.000 0.823 66 E CB -0.261 29.445 29.700 0.008 0.000 0.766 66 E HN 0.359 nan 8.360 nan 0.000 0.468 67 G N 2.634 111.445 108.800 0.019 0.000 2.514 67 G HA2 -0.279 3.660 3.960 -0.035 0.000 0.217 67 G HA3 -0.279 3.660 3.960 -0.035 0.000 0.217 67 G C 1.643 176.563 174.900 0.032 0.000 1.198 67 G CA 1.344 46.461 45.100 0.029 0.000 0.780 67 G HN 0.205 nan 8.290 nan 0.000 0.565 68 I N 1.383 121.969 120.570 0.027 0.000 2.113 68 I HA -0.302 3.847 4.170 -0.035 0.000 0.242 68 I C 2.884 179.015 176.117 0.024 0.000 1.064 68 I CA 2.192 63.507 61.300 0.026 0.000 1.320 68 I CB -0.357 37.652 38.000 0.016 0.000 1.028 68 I HN 0.537 nan 8.210 nan 0.000 0.406 69 E N 1.292 121.502 120.200 0.018 0.000 2.106 69 E HA -0.305 4.024 4.350 -0.035 0.000 0.192 69 E C 2.026 178.637 176.600 0.020 0.000 0.984 69 E CA 1.664 58.074 56.400 0.016 0.000 0.806 69 E CB -0.287 29.421 29.700 0.012 0.000 0.750 69 E HN 0.599 nan 8.360 nan 0.000 0.458 70 E N 0.214 120.428 120.200 0.023 0.000 2.216 70 E HA -0.054 4.275 4.350 -0.035 0.000 0.192 70 E C 1.850 178.468 176.600 0.031 0.000 0.988 70 E CA 0.906 57.321 56.400 0.026 0.000 0.834 70 E CB -0.132 29.584 29.700 0.027 0.000 0.772 70 E HN 0.373 nan 8.360 nan 0.000 0.479 71 A N 0.414 123.255 122.820 0.035 0.000 2.123 71 A HA 0.236 4.535 4.320 -0.035 0.000 0.214 71 A C 1.821 179.423 177.584 0.030 0.000 1.152 71 A CA 0.804 52.864 52.037 0.038 0.000 0.728 71 A CB -0.589 18.441 19.000 0.050 0.000 0.814 71 A HN 0.520 nan 8.150 nan 0.000 0.464 72 G N -0.196 108.620 108.800 0.027 0.000 2.198 72 G HA2 -0.241 3.698 3.960 -0.035 0.000 0.257 72 G HA3 -0.241 3.698 3.960 -0.035 0.000 0.257 72 G C 0.212 175.127 174.900 0.024 0.000 1.042 72 G CA 0.588 45.701 45.100 0.022 0.000 0.791 72 G HN 1.260 nan 8.290 nan 0.000 0.502 73 I N -3.484 117.104 120.570 0.029 0.000 3.619 73 I HA 0.920 5.069 4.170 -0.035 0.000 0.284 73 I C 0.477 176.613 176.117 0.031 0.000 1.240 73 I CA -1.238 60.082 61.300 0.033 0.000 1.016 73 I CB 1.541 39.567 38.000 0.043 0.000 1.374 73 I HN 0.003 nan 8.210 nan 0.000 0.553 74 S N 0.253 115.975 115.700 0.037 0.000 2.621 74 S HA 0.386 4.835 4.470 -0.035 0.000 0.302 74 S C 0.794 175.417 174.600 0.039 0.000 1.093 74 S CA -0.693 57.529 58.200 0.036 0.000 1.017 74 S CB 1.847 65.071 63.200 0.041 0.000 1.077 74 S HN 0.622 nan 8.310 nan 0.000 0.517 75 R N 1.816 122.332 120.500 0.026 0.000 2.133 75 R HA -0.151 4.167 4.340 -0.035 0.000 0.247 75 R C 1.289 177.614 176.300 0.041 0.000 1.151 75 R CA 1.906 58.010 56.100 0.007 0.000 0.971 75 R CB -0.514 29.765 30.300 -0.035 0.000 0.866 75 R HN 0.781 nan 8.270 nan 0.000 0.447 76 E N 0.177 120.431 120.200 0.089 0.000 2.268 76 E HA -0.141 4.188 4.350 -0.035 0.000 0.195 76 E C 1.027 177.698 176.600 0.119 0.000 0.995 76 E CA 0.748 57.234 56.400 0.144 0.000 0.836 76 E CB -0.273 29.507 29.700 0.134 0.000 0.763 76 E HN 0.404 nan 8.360 nan 0.000 0.491 77 D N 0.978 121.432 120.400 0.091 0.000 2.348 77 D HA 0.041 4.659 4.640 -0.035 0.000 0.216 77 D C 0.778 177.150 176.300 0.120 0.000 0.970 77 D CA 0.451 54.508 54.000 0.095 0.000 0.889 77 D CB 0.244 41.089 40.800 0.074 0.000 0.912 77 D HN 0.200 nan 8.370 nan 0.000 0.524 78 L N -0.215 121.077 121.223 0.115 0.000 2.344 78 L HA 0.380 4.699 4.340 -0.035 0.000 0.272 78 L C -0.416 176.557 176.870 0.171 0.000 1.035 78 L CA -0.933 53.990 54.840 0.138 0.000 0.807 78 L CB 1.440 43.550 42.059 0.085 0.000 1.237 78 L HN -0.221 nan 8.230 nan 0.000 0.442 79 F N 3.438 123.423 119.950 0.059 0.000 2.403 79 F HA 0.503 5.009 4.527 -0.037 0.000 0.355 79 F C -0.477 175.353 175.800 0.049 0.000 1.119 79 F CA -0.686 57.348 58.000 0.056 0.000 1.007 79 F CB 0.787 39.814 39.000 0.045 0.000 1.194 79 F HN 0.094 nan 8.300 nan 0.000 0.443 80 I N 4.699 125.180 120.570 -0.148 0.000 2.377 80 I HA 0.375 4.523 4.170 -0.035 0.000 0.293 80 I C -0.161 175.914 176.117 -0.070 0.000 0.987 80 I CA -0.504 60.764 61.300 -0.053 0.000 1.185 80 I CB 1.493 39.431 38.000 -0.103 0.000 1.341 80 I HN 0.435 nan 8.210 nan 0.000 0.455 81 T N 4.276 118.872 114.554 0.069 0.000 2.824 81 T HA 0.496 4.825 4.350 -0.035 0.000 0.282 81 T C -0.037 174.703 174.700 0.067 0.000 0.993 81 T CA -0.397 61.759 62.100 0.093 0.000 0.967 81 T CB 2.145 71.105 68.868 0.154 0.000 0.960 81 T HN 0.618 nan 8.240 nan 0.000 0.441 82 S N 1.821 117.594 115.700 0.121 0.000 2.751 82 S HA 0.769 5.217 4.470 -0.035 0.000 0.310 82 S C -1.339 173.254 174.600 -0.012 0.000 1.128 82 S CA -0.857 57.394 58.200 0.085 0.000 0.931 82 S CB 1.047 64.351 63.200 0.172 0.000 1.177 82 S HN 0.591 nan 8.310 nan 0.000 0.530 83 K N 1.233 121.547 120.400 -0.143 0.000 2.498 83 K HA 0.472 4.771 4.320 -0.035 0.000 0.254 83 K C -1.378 175.115 176.600 -0.179 0.000 0.933 83 K CA -0.833 55.253 56.287 -0.335 0.000 0.806 83 K CB 1.888 34.162 32.500 -0.378 0.000 1.301 83 K HN 0.481 nan 8.250 nan 0.000 0.432 84 V N 0.324 120.064 119.914 -0.290 0.000 2.555 84 V HA 0.233 4.331 4.120 -0.035 0.000 0.286 84 V C 0.266 176.540 176.094 0.299 0.000 1.044 84 V CA -0.920 61.425 62.300 0.076 0.000 1.026 84 V CB 0.425 32.296 31.823 0.079 0.000 0.981 84 V HN 0.757 nan 8.190 nan 0.000 0.480 85 W N 4.402 125.802 121.300 0.166 0.000 2.237 85 W HA 0.180 4.824 4.660 -0.025 0.000 0.335 85 W C 0.914 177.553 176.519 0.201 0.000 1.230 85 W CA -0.607 56.859 57.345 0.203 0.000 1.253 85 W CB 0.947 30.504 29.460 0.162 0.000 1.129 85 W HN 0.772 nan 8.180 nan 0.000 0.590 86 N N 3.108 121.290 118.700 -0.864 0.000 2.096 86 N HA -0.257 4.461 4.740 -0.035 0.000 0.195 86 N C 1.790 177.087 175.510 -0.355 0.000 1.017 86 N CA 2.528 55.172 53.050 -0.677 0.000 0.870 86 N CB -0.890 37.028 38.487 -0.949 0.000 1.024 86 N HN 0.535 nan 8.380 nan 0.000 0.434 87 A N 0.032 122.640 122.820 -0.353 0.000 2.125 87 A HA -0.090 4.208 4.320 -0.035 0.000 0.219 87 A C 0.949 178.577 177.584 0.073 0.000 1.156 87 A CA 1.338 53.374 52.037 -0.002 0.000 0.671 87 A CB 0.001 19.138 19.000 0.228 0.000 0.794 87 A HN 0.140 nan 8.150 nan 0.000 0.459 88 D N -0.851 119.605 120.400 0.093 0.000 2.479 88 D HA 0.249 4.867 4.640 -0.035 0.000 0.218 88 D C -0.116 176.254 176.300 0.116 0.000 1.177 88 D CA -0.056 54.023 54.000 0.133 0.000 0.830 88 D CB 0.238 41.157 40.800 0.199 0.000 1.014 88 D HN 0.338 nan 8.370 nan 0.000 0.503 89 L N 0.651 121.925 121.223 0.085 0.000 2.349 89 L HA 0.560 4.879 4.340 -0.035 0.000 0.275 89 L C 1.051 177.982 176.870 0.101 0.000 1.115 89 L CA 0.090 54.995 54.840 0.108 0.000 0.820 89 L CB 1.209 43.337 42.059 0.114 0.000 1.135 89 L HN 0.040 nan 8.230 nan 0.000 0.445 90 G N 1.005 109.879 108.800 0.125 0.000 2.339 90 G HA2 -0.113 3.826 3.960 -0.035 0.000 0.381 90 G HA3 -0.113 3.826 3.960 -0.035 0.000 0.381 90 G C -0.807 174.182 174.900 0.149 0.000 1.400 90 G CA -0.475 44.704 45.100 0.132 0.000 1.002 90 G HN 0.452 nan 8.290 nan 0.000 0.633 91 Y N 0.390 120.725 120.300 0.059 0.000 2.092 91 Y HA 0.069 4.596 4.550 -0.038 0.000 0.282 91 Y C 2.807 178.739 175.900 0.053 0.000 1.126 91 Y CA 2.890 61.021 58.100 0.051 0.000 1.111 91 Y CB -0.044 38.437 38.460 0.035 0.000 0.987 91 Y HN 0.646 nan 8.280 nan 0.000 0.489 92 E N 0.286 120.516 120.200 0.050 0.000 2.072 92 E HA -0.148 4.181 4.350 -0.035 0.000 0.191 92 E C 1.958 178.549 176.600 -0.016 0.000 0.985 92 E CA 1.594 57.983 56.400 -0.018 0.000 0.801 92 E CB -0.097 29.658 29.700 0.092 0.000 0.750 92 E HN 0.570 nan 8.360 nan 0.000 0.452 93 E N -0.910 119.313 120.200 0.038 0.000 2.085 93 E HA -0.150 4.179 4.350 -0.035 0.000 0.194 93 E C 1.980 178.623 176.600 0.073 0.000 0.994 93 E CA 1.828 58.266 56.400 0.062 0.000 0.801 93 E CB -0.198 29.551 29.700 0.081 0.000 0.743 93 E HN 0.165 nan 8.360 nan 0.000 0.453 94 T N 0.733 115.321 114.554 0.056 0.000 2.857 94 T HA -0.018 4.310 4.350 -0.035 0.000 0.266 94 T C 1.826 176.575 174.700 0.082 0.000 1.048 94 T CA 0.581 62.744 62.100 0.105 0.000 1.139 94 T CB -0.117 68.813 68.868 0.104 0.000 0.874 94 T HN 0.053 nan 8.240 nan 0.000 0.455 95 L N 0.848 122.029 121.223 -0.070 0.000 2.017 95 L HA -0.101 4.218 4.340 -0.035 0.000 0.208 95 L C 3.070 179.971 176.870 0.052 0.000 1.073 95 L CA 1.350 56.142 54.840 -0.079 0.000 0.745 95 L CB -0.698 41.236 42.059 -0.209 0.000 0.894 95 L HN 0.238 nan 8.230 nan 0.000 0.432 96 A N -0.016 122.829 122.820 0.042 0.000 1.902 96 A HA -0.171 4.128 4.320 -0.035 0.000 0.217 96 A C 2.518 180.157 177.584 0.092 0.000 1.181 96 A CA 1.776 53.850 52.037 0.062 0.000 0.623 96 A CB -0.730 18.301 19.000 0.051 0.000 0.818 96 A HN 0.410 nan 8.150 nan 0.000 0.443 97 A N -1.211 121.691 122.820 0.137 0.000 1.933 97 A HA -0.029 4.270 4.320 -0.035 0.000 0.218 97 A C 2.031 179.729 177.584 0.191 0.000 1.175 97 A CA 1.554 53.697 52.037 0.177 0.000 0.628 97 A CB -0.727 18.416 19.000 0.238 0.000 0.814 97 A HN 0.718 nan 8.150 nan 0.000 0.444 98 F N 1.211 121.187 119.950 0.044 0.000 2.095 98 F HA -0.199 4.307 4.527 -0.036 0.000 0.298 98 F C 2.229 177.930 175.800 -0.166 0.000 1.104 98 F CA 2.224 60.099 58.000 -0.209 0.000 1.232 98 F CB -0.085 38.673 39.000 -0.402 0.000 0.987 98 F HN 0.236 nan 8.300 nan 0.000 0.475 99 E N -0.101 120.046 120.200 -0.088 0.000 2.077 99 E HA -0.162 4.167 4.350 -0.035 0.000 0.193 99 E C 2.266 178.758 176.600 -0.180 0.000 0.989 99 E CA 1.814 58.110 56.400 -0.173 0.000 0.800 99 E CB -1.057 28.632 29.700 -0.019 0.000 0.746 99 E HN 0.416 nan 8.360 nan 0.000 0.452 100 T N 1.286 115.788 114.554 -0.085 0.000 2.684 100 T HA -0.115 4.214 4.350 -0.035 0.000 0.267 100 T C 2.179 176.822 174.700 -0.095 0.000 1.036 100 T CA 1.587 63.654 62.100 -0.056 0.000 1.148 100 T CB -0.215 68.659 68.868 0.010 0.000 0.863 100 T HN 0.074 nan 8.240 nan 0.000 0.436 101 S N 1.063 116.689 115.700 -0.124 0.000 2.368 101 S HA 0.035 4.483 4.470 -0.035 0.000 0.225 101 S C 2.029 176.489 174.600 -0.234 0.000 1.030 101 S CA 0.808 58.928 58.200 -0.134 0.000 0.999 101 S CB -0.472 62.681 63.200 -0.079 0.000 0.844 101 S HN 0.337 nan 8.310 nan 0.000 0.459 102 L N 1.048 122.021 121.223 -0.417 0.000 2.046 102 L HA -0.136 4.183 4.340 -0.035 0.000 0.208 102 L C 2.555 179.285 176.870 -0.234 0.000 1.077 102 L CA 1.109 55.703 54.840 -0.409 0.000 0.747 102 L CB -0.706 41.018 42.059 -0.559 0.000 0.896 102 L HN 0.308 nan 8.230 nan 0.000 0.432 103 S N -0.087 115.503 115.700 -0.184 0.000 2.353 103 S HA -0.210 4.238 4.470 -0.035 0.000 0.222 103 S C 1.866 176.414 174.600 -0.086 0.000 1.035 103 S CA 1.396 59.529 58.200 -0.112 0.000 1.025 103 S CB -0.172 62.978 63.200 -0.082 0.000 0.902 103 S HN 0.384 nan 8.310 nan 0.000 0.440 104 K N 0.939 121.294 120.400 -0.076 0.000 2.057 104 K HA 0.015 4.314 4.320 -0.035 0.000 0.207 104 K C 1.984 178.554 176.600 -0.051 0.000 1.049 104 K CA 0.972 57.230 56.287 -0.048 0.000 0.931 104 K CB -0.449 32.035 32.500 -0.028 0.000 0.714 104 K HN 0.308 nan 8.250 nan 0.000 0.440 105 L N 0.233 121.411 121.223 -0.075 0.000 2.376 105 L HA -0.011 4.307 4.340 -0.035 0.000 0.219 105 L C 1.054 177.873 176.870 -0.086 0.000 1.133 105 L CA 0.619 55.413 54.840 -0.075 0.000 0.816 105 L CB -0.501 41.496 42.059 -0.102 0.000 0.933 105 L HN 0.459 nan 8.230 nan 0.000 0.449 106 G N 0.734 109.478 108.800 -0.093 0.000 2.246 106 G HA2 -0.262 3.677 3.960 -0.035 0.000 0.273 106 G HA3 -0.262 3.677 3.960 -0.035 0.000 0.273 106 G C -0.111 174.722 174.900 -0.112 0.000 1.055 106 G CA 0.009 45.057 45.100 -0.086 0.000 0.851 106 G HN 0.229 nan 8.290 nan 0.000 0.500 107 L N -0.883 120.247 121.223 -0.155 0.000 2.319 107 L HA 0.540 4.858 4.340 -0.035 0.000 0.267 107 L C 0.460 177.221 176.870 -0.182 0.000 1.011 107 L CA -1.101 53.615 54.840 -0.207 0.000 0.818 107 L CB 1.426 43.315 42.059 -0.284 0.000 1.316 107 L HN 0.001 nan 8.230 nan 0.000 0.432 108 D N -0.136 120.170 120.400 -0.157 0.000 2.367 108 D HA 0.076 4.695 4.640 -0.035 0.000 0.207 108 D C -0.683 175.658 176.300 0.068 0.000 1.034 108 D CA 0.816 54.799 54.000 -0.028 0.000 0.861 108 D CB 0.721 41.563 40.800 0.071 0.000 0.943 108 D HN 0.411 nan 8.370 nan 0.000 0.515 109 Y N -1.321 118.941 120.300 -0.064 0.000 2.624 109 Y HA 0.535 5.063 4.550 -0.036 0.000 0.334 109 Y C -1.744 174.125 175.900 -0.052 0.000 1.155 109 Y CA -1.471 56.619 58.100 -0.017 0.000 1.046 109 Y CB 0.786 39.235 38.460 -0.019 0.000 1.316 109 Y HN -0.368 nan 8.280 nan 0.000 0.457 110 L N 2.355 123.659 121.223 0.135 0.000 2.334 110 L HA 0.422 4.740 4.340 -0.035 0.000 0.272 110 L C 0.094 177.010 176.870 0.076 0.000 1.020 110 L CA -0.350 54.495 54.840 0.008 0.000 0.812 110 L CB 1.559 43.675 42.059 0.096 0.000 1.264 110 L HN 0.985 nan 8.230 nan 0.000 0.439 111 D N 1.128 121.417 120.400 -0.185 0.000 2.162 111 D HA 0.056 4.675 4.640 -0.035 0.000 0.203 111 D C -0.194 175.912 176.300 -0.323 0.000 0.967 111 D CA 0.958 54.689 54.000 -0.449 0.000 0.840 111 D CB 0.378 40.355 40.800 -1.371 0.000 0.972 111 D HN 0.171 nan 8.370 nan 0.000 0.482 112 L N -0.658 120.461 121.223 -0.173 0.000 2.482 112 L HA 0.468 4.787 4.340 -0.035 0.000 0.263 112 L C -2.189 174.804 176.870 0.205 0.000 0.957 112 L CA -1.075 53.811 54.840 0.076 0.000 0.836 112 L CB 1.876 44.062 42.059 0.211 0.000 1.324 112 L HN -0.150 nan 8.230 nan 0.000 0.406 113 Y N 4.619 124.945 120.300 0.043 0.000 2.406 113 Y HA 0.753 5.283 4.550 -0.033 0.000 0.340 113 Y C -1.597 174.328 175.900 0.041 0.000 0.975 113 Y CA -1.040 57.096 58.100 0.060 0.000 1.056 113 Y CB 1.642 40.161 38.460 0.098 0.000 1.210 113 Y HN 0.564 nan 8.280 nan 0.000 0.448 114 L N 6.258 127.298 121.223 -0.304 0.000 2.342 114 L HA 0.571 4.890 4.340 -0.035 0.000 0.271 114 L C -0.474 176.215 176.870 -0.301 0.000 1.008 114 L CA -1.174 53.530 54.840 -0.228 0.000 0.818 114 L CB 2.270 44.205 42.059 -0.207 0.000 1.296 114 L HN 0.514 nan 8.230 nan 0.000 0.427 115 I N 1.238 121.739 120.570 -0.114 0.000 2.533 115 I HA -0.036 4.112 4.170 -0.035 0.000 0.284 115 I C 1.222 177.337 176.117 -0.002 0.000 1.109 115 I CA 0.215 61.516 61.300 0.003 0.000 1.412 115 I CB 0.781 38.876 38.000 0.157 0.000 1.396 115 I HN 0.702 nan 8.210 nan 0.000 0.543 116 H N 5.276 124.324 119.070 -0.037 0.000 2.363 116 H HA -0.020 4.515 4.556 -0.036 0.000 0.301 116 H C -0.411 174.680 175.328 -0.394 0.000 1.074 116 H CA 1.013 56.994 56.048 -0.111 0.000 1.354 116 H CB 0.458 30.339 29.762 0.198 0.000 1.397 116 H HN 0.526 nan 8.280 nan 0.000 0.516 117 W N -0.475 120.870 121.300 0.076 0.000 3.127 117 W HA 0.290 4.924 4.660 -0.042 0.000 0.330 117 W C -2.363 174.059 176.519 -0.163 0.000 1.187 117 W CA -2.605 54.642 57.345 -0.162 0.000 1.198 117 W CB 1.230 30.441 29.460 -0.415 0.000 1.408 117 W HN -0.102 nan 8.180 nan 0.000 0.529 118 P HA 0.065 nan 4.420 nan 0.000 0.237 118 P C -0.305 176.990 177.300 -0.009 0.000 1.788 118 P CA 0.214 62.759 63.100 -0.924 0.000 1.061 118 P CB -0.260 30.094 31.700 -2.243 0.000 1.967 119 V N 2.310 122.406 119.914 0.302 0.000 2.421 119 V HA 0.030 4.129 4.120 -0.035 0.000 0.271 119 V C 1.156 177.371 176.094 0.201 0.000 1.031 119 V CA -0.102 62.331 62.300 0.221 0.000 1.032 119 V CB -0.473 31.415 31.823 0.109 0.000 1.009 119 V HN 0.294 nan 8.190 nan 0.000 0.477 120 E N 3.750 123.998 120.200 0.080 0.000 2.480 120 E HA 0.356 4.685 4.350 -0.035 0.000 0.258 120 E C 1.236 177.799 176.600 -0.062 0.000 0.984 120 E CA 1.441 57.867 56.400 0.043 0.000 0.930 120 E CB 0.349 30.062 29.700 0.021 0.000 0.936 120 E HN 0.936 nan 8.360 nan 0.000 0.466 121 G N 3.887 112.599 108.800 -0.147 0.000 2.199 121 G HA2 -0.338 3.601 3.960 -0.035 0.000 0.254 121 G HA3 -0.338 3.601 3.960 -0.035 0.000 0.254 121 G C 0.824 175.658 174.900 -0.110 0.000 0.982 121 G CA 0.626 45.648 45.100 -0.130 0.000 0.632 121 G HN 0.558 nan 8.290 nan 0.000 0.529 122 K N -0.957 119.389 120.400 -0.090 0.000 2.474 122 K HA 0.238 4.536 4.320 -0.035 0.000 0.204 122 K C 1.961 178.598 176.600 0.061 0.000 1.220 122 K CA 0.527 56.812 56.287 -0.004 0.000 0.966 122 K CB 0.270 32.794 32.500 0.040 0.000 1.049 122 K HN 0.541 nan 8.250 nan 0.000 0.554 123 Y N 1.131 121.492 120.300 0.103 0.000 2.373 123 Y HA 0.119 4.638 4.550 -0.051 0.000 0.293 123 Y C 1.676 177.722 175.900 0.243 0.000 1.129 123 Y CA 0.521 58.732 58.100 0.185 0.000 1.226 123 Y CB -0.185 38.403 38.460 0.214 0.000 1.000 123 Y HN -0.207 nan 8.280 nan 0.000 0.549 124 K N 0.448 120.819 120.400 -0.047 0.000 2.057 124 K HA -0.132 4.167 4.320 -0.035 0.000 0.206 124 K C 1.955 178.682 176.600 0.211 0.000 1.050 124 K CA 1.450 57.808 56.287 0.118 0.000 0.935 124 K CB -0.093 32.372 32.500 -0.059 0.000 0.715 124 K HN 0.270 nan 8.250 nan 0.000 0.439 125 E N 0.700 120.985 120.200 0.142 0.000 2.106 125 E HA -0.139 4.189 4.350 -0.035 0.000 0.192 125 E C 2.014 178.775 176.600 0.268 0.000 0.984 125 E CA 1.042 57.559 56.400 0.196 0.000 0.806 125 E CB -0.180 29.609 29.700 0.150 0.000 0.750 125 E HN 0.289 nan 8.360 nan 0.000 0.458 126 A N 1.520 124.490 122.820 0.250 0.000 1.883 126 A HA -0.198 4.101 4.320 -0.035 0.000 0.217 126 A C 2.101 179.852 177.584 0.279 0.000 1.186 126 A CA 1.382 53.568 52.037 0.249 0.000 0.624 126 A CB -1.258 17.903 19.000 0.269 0.000 0.822 126 A HN 0.523 nan 8.150 nan 0.000 0.444 127 W N 0.569 121.965 121.300 0.161 0.000 2.338 127 W HA -0.187 4.453 4.660 -0.032 0.000 0.304 127 W C 2.408 178.998 176.519 0.119 0.000 1.212 127 W CA 1.816 59.234 57.345 0.121 0.000 1.264 127 W CB -0.225 29.317 29.460 0.137 0.000 1.142 127 W HN 0.325 nan 8.180 nan 0.000 0.512 128 R N 0.192 120.797 120.500 0.176 0.000 2.091 128 R HA -0.177 4.142 4.340 -0.035 0.000 0.238 128 R C 2.406 178.809 176.300 0.171 0.000 1.136 128 R CA 1.725 57.911 56.100 0.143 0.000 0.959 128 R CB -0.797 29.645 30.300 0.236 0.000 0.856 128 R HN 0.181 nan 8.270 nan 0.000 0.437 129 A N 1.264 124.181 122.820 0.162 0.000 1.877 129 A HA -0.142 4.156 4.320 -0.035 0.000 0.216 129 A C 2.224 179.690 177.584 -0.197 0.000 1.186 129 A CA 1.081 53.023 52.037 -0.159 0.000 0.620 129 A CB -0.591 18.232 19.000 -0.294 0.000 0.822 129 A HN 0.199 nan 8.150 nan 0.000 0.443 130 L N -0.682 120.411 121.223 -0.217 0.000 2.013 130 L HA -0.258 4.060 4.340 -0.035 0.000 0.212 130 L C 2.602 179.217 176.870 -0.424 0.000 1.073 130 L CA 2.125 56.757 54.840 -0.348 0.000 0.753 130 L CB -1.021 40.732 42.059 -0.510 0.000 0.890 130 L HN 0.531 nan 8.230 nan 0.000 0.432 131 E N -0.472 119.415 120.200 -0.523 0.000 2.077 131 E HA -0.176 4.153 4.350 -0.035 0.000 0.193 131 E C 2.088 178.633 176.600 -0.091 0.000 0.989 131 E CA 1.733 57.937 56.400 -0.327 0.000 0.800 131 E CB -0.101 29.424 29.700 -0.293 0.000 0.746 131 E HN 0.452 nan 8.360 nan 0.000 0.452 132 T N 1.612 116.123 114.554 -0.071 0.000 2.652 132 T HA -0.168 4.160 4.350 -0.035 0.000 0.267 132 T C 1.957 176.595 174.700 -0.104 0.000 1.039 132 T CA 1.051 63.132 62.100 -0.031 0.000 1.153 132 T CB -0.305 68.588 68.868 0.042 0.000 0.863 132 T HN 0.088 nan 8.240 nan 0.000 0.428 133 L N -0.478 120.622 121.223 -0.205 0.000 2.079 133 L HA -0.125 4.194 4.340 -0.035 0.000 0.210 133 L C 2.381 179.115 176.870 -0.227 0.000 1.081 133 L CA 1.516 56.162 54.840 -0.324 0.000 0.752 133 L CB -0.603 41.075 42.059 -0.635 0.000 0.896 133 L HN 0.279 nan 8.230 nan 0.000 0.433 134 Y N 1.197 121.327 120.300 -0.284 0.000 2.114 134 Y HA -0.295 4.234 4.550 -0.034 0.000 0.284 134 Y C 2.553 178.365 175.900 -0.146 0.000 1.143 134 Y CA 1.730 59.706 58.100 -0.207 0.000 1.135 134 Y CB -0.122 38.212 38.460 -0.211 0.000 0.980 134 Y HN -0.046 nan 8.280 nan 0.000 0.499 135 K N 0.176 120.534 120.400 -0.069 0.000 2.211 135 K HA -0.186 4.113 4.320 -0.035 0.000 0.204 135 K C 1.737 178.240 176.600 -0.162 0.000 1.047 135 K CA 1.837 58.056 56.287 -0.113 0.000 0.935 135 K CB -0.121 32.372 32.500 -0.012 0.000 0.728 135 K HN 0.463 nan 8.250 nan 0.000 0.452 136 E N -0.998 119.109 120.200 -0.155 0.000 2.478 136 E HA 0.035 4.364 4.350 -0.035 0.000 0.194 136 E C 0.612 177.116 176.600 -0.161 0.000 1.045 136 E CA 0.333 56.653 56.400 -0.133 0.000 0.868 136 E CB 0.472 30.109 29.700 -0.105 0.000 0.885 136 E HN 0.443 nan 8.360 nan 0.000 0.505 137 G N 1.730 110.388 108.800 -0.238 0.000 2.136 137 G HA2 -0.293 3.645 3.960 -0.035 0.000 0.242 137 G HA3 -0.293 3.645 3.960 -0.035 0.000 0.242 137 G C 0.927 175.721 174.900 -0.176 0.000 0.989 137 G CA 0.283 45.235 45.100 -0.246 0.000 0.682 137 G HN 0.116 nan 8.290 nan 0.000 0.522 138 R N -0.476 119.935 120.500 -0.148 0.000 2.173 138 R HA 0.267 4.586 4.340 -0.035 0.000 0.208 138 R C 1.250 177.580 176.300 0.051 0.000 1.035 138 R CA 0.900 56.980 56.100 -0.033 0.000 1.004 138 R CB 0.145 30.384 30.300 -0.100 0.000 0.917 138 R HN 0.581 nan 8.270 nan 0.000 0.462 139 I N 0.548 121.083 120.570 -0.057 0.000 2.465 139 I HA 0.237 4.386 4.170 -0.035 0.000 0.291 139 I C 1.044 177.188 176.117 0.044 0.000 1.014 139 I CA -0.689 60.638 61.300 0.044 0.000 1.093 139 I CB 2.565 40.571 38.000 0.010 0.000 1.267 139 I HN -0.251 nan 8.210 nan 0.000 0.431 140 K N 3.213 123.647 120.400 0.057 0.000 2.057 140 K HA 0.091 4.389 4.320 -0.035 0.000 0.206 140 K C 0.601 177.329 176.600 0.212 0.000 1.050 140 K CA 1.123 57.438 56.287 0.047 0.000 0.935 140 K CB 0.149 32.655 32.500 0.009 0.000 0.715 140 K HN 0.788 nan 8.250 nan 0.000 0.439 141 A N 0.913 123.851 122.820 0.196 0.000 2.594 141 A HA 0.657 4.956 4.320 -0.035 0.000 0.291 141 A C -1.317 176.316 177.584 0.081 0.000 1.105 141 A CA -0.852 51.276 52.037 0.152 0.000 0.694 141 A CB 1.490 20.566 19.000 0.127 0.000 1.291 141 A HN 0.248 nan 8.150 nan 0.000 0.410 142 I N -0.836 119.706 120.570 -0.046 0.000 2.656 142 I HA 0.888 5.037 4.170 -0.035 0.000 0.292 142 I C -0.238 175.962 176.117 0.137 0.000 1.144 142 I CA -0.128 61.150 61.300 -0.037 0.000 1.038 142 I CB 1.879 39.698 38.000 -0.301 0.000 1.244 142 I HN 1.183 nan 8.210 nan 0.000 0.420 143 G N 4.751 113.683 108.800 0.221 0.000 2.677 143 G HA2 0.633 4.571 3.960 -0.035 0.000 0.283 143 G HA3 0.633 4.571 3.960 -0.035 0.000 0.283 143 G C -1.933 172.968 174.900 0.001 0.000 1.221 143 G CA -0.426 44.761 45.100 0.145 0.000 0.851 143 G HN 0.649 nan 8.290 nan 0.000 0.504 144 V N -0.735 119.026 119.914 -0.255 0.000 3.188 144 V HA 0.802 4.901 4.120 -0.035 0.000 0.305 144 V C -0.895 174.984 176.094 -0.359 0.000 1.232 144 V CA -0.543 61.453 62.300 -0.507 0.000 1.043 144 V CB 2.377 33.506 31.823 -1.157 0.000 1.068 144 V HN 0.956 nan 8.190 nan 0.000 0.439 145 S N 2.787 118.315 115.700 -0.288 0.000 2.548 145 S HA 0.536 4.984 4.470 -0.035 0.000 0.276 145 S C -0.208 174.233 174.600 -0.265 0.000 1.129 145 S CA -0.614 57.414 58.200 -0.287 0.000 0.931 145 S CB 1.507 64.479 63.200 -0.381 0.000 1.068 145 S HN 0.871 nan 8.310 nan 0.000 0.480 146 N N 0.451 118.952 118.700 -0.332 0.000 2.776 146 N HA -0.160 4.558 4.740 -0.035 0.000 0.249 146 N C -1.050 174.369 175.510 -0.152 0.000 1.111 146 N CA 0.763 53.568 53.050 -0.408 0.000 0.711 146 N CB -1.442 36.344 38.487 -1.168 0.000 1.065 146 N HN 0.595 nan 8.380 nan 0.000 0.556 147 F N 1.159 120.935 119.950 -0.291 0.000 2.408 147 F HA 0.248 4.764 4.527 -0.018 0.000 0.344 147 F C 1.486 177.228 175.800 -0.096 0.000 1.112 147 F CA -0.634 57.233 58.000 -0.221 0.000 1.096 147 F CB 0.967 39.787 39.000 -0.300 0.000 1.129 147 F HN -0.195 nan 8.300 nan 0.000 0.486 148 Q N 3.016 122.871 119.800 0.092 0.000 2.316 148 Q HA 0.250 4.569 4.340 -0.035 0.000 0.215 148 Q C 1.540 177.390 176.000 -0.250 0.000 1.020 148 Q CA -0.393 55.333 55.803 -0.130 0.000 0.970 148 Q CB 1.303 29.874 28.738 -0.278 0.000 1.187 148 Q HN 0.744 nan 8.270 nan 0.000 0.546 149 I N 0.860 121.257 120.570 -0.289 0.000 2.145 149 I HA -0.380 3.769 4.170 -0.035 0.000 0.244 149 I C 2.396 178.258 176.117 -0.425 0.000 1.075 149 I CA 1.787 62.769 61.300 -0.531 0.000 1.332 149 I CB -0.567 37.087 38.000 -0.577 0.000 1.033 149 I HN 0.691 nan 8.210 nan 0.000 0.410 150 H N -0.003 118.878 119.070 -0.314 0.000 2.457 150 H HA -0.151 4.387 4.556 -0.031 0.000 0.294 150 H C 1.916 177.147 175.328 -0.161 0.000 1.064 150 H CA 1.732 57.630 56.048 -0.251 0.000 1.330 150 H CB -0.892 28.711 29.762 -0.265 0.000 1.395 150 H HN 0.521 nan 8.280 nan 0.000 0.541 151 H N 0.698 119.397 119.070 -0.619 0.000 2.357 151 H HA 0.006 4.532 4.556 -0.049 0.000 0.301 151 H C 2.575 177.878 175.328 -0.040 0.000 1.082 151 H CA 1.290 57.111 56.048 -0.378 0.000 1.342 151 H CB 0.303 29.613 29.762 -0.753 0.000 1.389 151 H HN 0.194 nan 8.280 nan 0.000 0.511 152 L N 0.329 121.596 121.223 0.074 0.000 2.044 152 L HA -0.134 4.184 4.340 -0.035 0.000 0.205 152 L C 2.309 179.228 176.870 0.081 0.000 1.075 152 L CA 1.170 56.060 54.840 0.083 0.000 0.747 152 L CB -0.303 41.818 42.059 0.104 0.000 0.903 152 L HN 0.297 nan 8.230 nan 0.000 0.435 153 E N 0.175 120.399 120.200 0.040 0.000 2.049 153 E HA -0.314 4.014 4.350 -0.035 0.000 0.198 153 E C 1.767 178.422 176.600 0.091 0.000 1.007 153 E CA 1.956 58.400 56.400 0.072 0.000 0.809 153 E CB -0.118 29.596 29.700 0.023 0.000 0.749 153 E HN 0.413 nan 8.360 nan 0.000 0.450 154 D N -0.054 120.418 120.400 0.120 0.000 2.144 154 D HA -0.157 4.461 4.640 -0.035 0.000 0.199 154 D C 1.847 178.252 176.300 0.175 0.000 0.984 154 D CA 0.490 54.585 54.000 0.158 0.000 0.834 154 D CB -0.022 40.915 40.800 0.229 0.000 0.955 154 D HN 0.043 nan 8.370 nan 0.000 0.465 155 L N 0.016 121.369 121.223 0.217 0.000 2.079 155 L HA -0.028 4.291 4.340 -0.035 0.000 0.210 155 L C 1.746 178.648 176.870 0.054 0.000 1.081 155 L CA 1.549 56.485 54.840 0.160 0.000 0.752 155 L CB -0.365 41.715 42.059 0.036 0.000 0.896 155 L HN 0.174 nan 8.230 nan 0.000 0.433 156 M N -1.214 118.414 119.600 0.047 0.000 2.495 156 M HA 0.074 4.533 4.480 -0.035 0.000 0.237 156 M C 1.755 178.088 176.300 0.056 0.000 1.131 156 M CA 0.880 56.203 55.300 0.038 0.000 1.032 156 M CB -0.804 31.814 32.600 0.030 0.000 1.513 156 M HN 0.473 nan 8.290 nan 0.000 0.488 157 T N -1.851 112.742 114.554 0.064 0.000 2.985 157 T HA 0.114 4.443 4.350 -0.035 0.000 0.266 157 T C 1.489 176.224 174.700 0.058 0.000 1.076 157 T CA 1.118 63.252 62.100 0.056 0.000 1.135 157 T CB 0.046 68.945 68.868 0.052 0.000 0.890 157 T HN 0.340 nan 8.240 nan 0.000 0.480 158 A N 0.389 123.254 122.820 0.075 0.000 2.508 158 A HA 0.827 5.126 4.320 -0.035 0.000 0.250 158 A C 1.143 178.802 177.584 0.125 0.000 1.208 158 A CA 0.050 52.138 52.037 0.085 0.000 0.960 158 A CB 0.000 19.046 19.000 0.076 0.000 1.099 158 A HN 0.705 nan 8.150 nan 0.000 0.542 159 A N 0.454 123.363 122.820 0.148 0.000 2.354 159 A HA 0.471 4.770 4.320 -0.035 0.000 0.269 159 A C 0.861 178.556 177.584 0.186 0.000 1.109 159 A CA 0.350 52.532 52.037 0.242 0.000 0.800 159 A CB 0.332 19.496 19.000 0.274 0.000 1.045 159 A HN 0.485 nan 8.150 nan 0.000 0.489 160 E N 1.830 122.148 120.200 0.196 0.000 2.250 160 E HA 0.083 4.411 4.350 -0.035 0.000 0.192 160 E C -0.283 176.403 176.600 0.143 0.000 0.986 160 E CA 0.426 56.905 56.400 0.131 0.000 0.849 160 E CB 0.047 29.803 29.700 0.093 0.000 0.797 160 E HN 0.691 nan 8.360 nan 0.000 0.482 161 I N 1.742 122.446 120.570 0.224 0.000 2.509 161 I HA 0.237 4.385 4.170 -0.035 0.000 0.293 161 I C -0.325 176.020 176.117 0.381 0.000 1.020 161 I CA -0.970 60.456 61.300 0.211 0.000 1.088 161 I CB 2.024 40.035 38.000 0.018 0.000 1.267 161 I HN -0.105 nan 8.210 nan 0.000 0.430 162 K N 6.960 127.504 120.400 0.239 0.000 2.174 162 K HA 0.456 4.754 4.320 -0.035 0.000 0.275 162 K C -2.489 174.290 176.600 0.299 0.000 1.015 162 K CA -1.475 54.913 56.287 0.168 0.000 0.933 162 K CB 1.050 33.545 32.500 -0.009 0.000 1.025 162 K HN 0.142 nan 8.250 nan 0.000 0.463 163 P HA -0.065 nan 4.420 nan 0.000 0.265 163 P C -0.252 177.086 177.300 0.063 0.000 1.187 163 P CA 0.516 63.598 63.100 -0.031 0.000 0.766 163 P CB 0.431 31.863 31.700 -0.448 0.000 0.820 164 M N 1.756 121.353 119.600 -0.006 0.000 2.461 164 M HA 0.194 4.652 4.480 -0.035 0.000 0.255 164 M C 0.221 176.463 176.300 -0.095 0.000 1.137 164 M CA 0.741 55.962 55.300 -0.131 0.000 1.086 164 M CB 0.489 32.913 32.600 -0.294 0.000 1.356 164 M HN 0.232 nan 8.290 nan 0.000 0.487 165 I N 0.284 120.802 120.570 -0.086 0.000 2.686 165 I HA 0.250 4.398 4.170 -0.035 0.000 0.295 165 I C -1.120 174.913 176.117 -0.140 0.000 1.114 165 I CA -0.335 60.904 61.300 -0.101 0.000 1.038 165 I CB 2.035 39.992 38.000 -0.073 0.000 1.238 165 I HN 0.127 nan 8.210 nan 0.000 0.420 166 N N 5.451 124.073 118.700 -0.130 0.000 2.573 166 N HA 0.189 4.907 4.740 -0.035 0.000 0.262 166 N C -0.911 174.529 175.510 -0.116 0.000 1.029 166 N CA -0.346 52.615 53.050 -0.148 0.000 0.882 166 N CB 1.378 39.794 38.487 -0.119 0.000 1.204 166 N HN 0.606 nan 8.380 nan 0.000 0.519 167 Q N 3.819 123.540 119.800 -0.132 0.000 2.322 167 Q HA 0.372 4.690 4.340 -0.035 0.000 0.256 167 Q C -1.484 174.460 176.000 -0.094 0.000 0.960 167 Q CA -0.299 55.449 55.803 -0.091 0.000 0.934 167 Q CB 1.211 29.893 28.738 -0.092 0.000 1.200 167 Q HN 0.322 nan 8.270 nan 0.000 0.435 168 V N 3.354 123.275 119.914 0.011 0.000 3.078 168 V HA 0.230 4.329 4.120 -0.035 0.000 0.311 168 V C -0.772 175.478 176.094 0.261 0.000 1.138 168 V CA -0.895 61.432 62.300 0.046 0.000 1.007 168 V CB 2.236 34.070 31.823 0.018 0.000 1.045 168 V HN 0.900 nan 8.190 nan 0.000 0.432 169 E N 2.467 122.873 120.200 0.343 0.000 2.415 169 E HA 0.263 4.591 4.350 -0.035 0.000 0.263 169 E C -1.562 175.249 176.600 0.351 0.000 0.995 169 E CA 0.222 56.919 56.400 0.494 0.000 0.915 169 E CB 0.489 30.501 29.700 0.520 0.000 0.951 169 E HN 0.488 nan 8.360 nan 0.000 0.449 170 F N 5.159 125.193 119.950 0.140 0.000 2.683 170 F HA 0.266 4.770 4.527 -0.037 0.000 0.333 170 F C -1.693 174.187 175.800 0.133 0.000 1.160 170 F CA -0.354 57.649 58.000 0.005 0.000 1.099 170 F CB 0.688 39.691 39.000 0.006 0.000 1.344 170 F HN 0.727 nan 8.300 nan 0.000 0.534 171 H N 3.193 121.948 119.070 -0.526 0.000 2.917 171 H HA 0.451 4.986 4.556 -0.036 0.000 0.299 171 H C -3.044 172.059 175.328 -0.375 0.000 1.418 171 H CA -1.981 53.876 56.048 -0.318 0.000 1.138 171 H CB 0.701 30.371 29.762 -0.153 0.000 1.830 171 H HN 0.065 nan 8.280 nan 0.000 0.514 172 P HA -0.076 nan 4.420 nan 0.000 0.219 172 P C 0.622 177.817 177.300 -0.175 0.000 1.146 172 P CA 1.541 64.334 63.100 -0.512 0.000 0.808 172 P CB 0.183 31.462 31.700 -0.701 0.000 0.779 173 R N -1.467 119.085 120.500 0.087 0.000 2.317 173 R HA 0.247 4.566 4.340 -0.035 0.000 0.208 173 R C 0.463 176.766 176.300 0.005 0.000 0.914 173 R CA 0.134 56.288 56.100 0.089 0.000 1.060 173 R CB 0.285 30.680 30.300 0.158 0.000 1.015 173 R HN 0.172 nan 8.270 nan 0.000 0.498 174 L N 1.753 122.782 121.223 -0.324 0.000 2.492 174 L HA 0.160 4.479 4.340 -0.035 0.000 0.259 174 L C 0.406 177.089 176.870 -0.313 0.000 1.229 174 L CA 0.126 54.756 54.840 -0.350 0.000 0.903 174 L CB 1.515 43.255 42.059 -0.532 0.000 1.114 174 L HN 0.084 nan 8.230 nan 0.000 0.494 175 T N -2.144 112.349 114.554 -0.101 0.000 3.081 175 T HA 0.036 4.365 4.350 -0.035 0.000 0.250 175 T C 0.827 175.654 174.700 0.212 0.000 1.100 175 T CA 0.007 62.116 62.100 0.016 0.000 1.038 175 T CB 0.127 69.059 68.868 0.107 0.000 0.962 175 T HN 0.560 nan 8.240 nan 0.000 0.516 176 Q N 0.457 120.336 119.800 0.132 0.000 2.481 176 Q HA -0.204 4.115 4.340 -0.035 0.000 0.272 176 Q C 0.952 177.010 176.000 0.097 0.000 1.157 176 Q CA 0.692 56.574 55.803 0.131 0.000 0.935 176 Q CB -1.284 27.572 28.738 0.197 0.000 1.338 176 Q HN 0.597 nan 8.270 nan 0.000 0.494 177 K N 0.767 121.221 120.400 0.090 0.000 2.044 177 K HA -0.178 4.121 4.320 -0.035 0.000 0.210 177 K C 1.718 178.356 176.600 0.064 0.000 1.049 177 K CA 1.651 57.985 56.287 0.077 0.000 0.927 177 K CB 0.029 32.580 32.500 0.084 0.000 0.713 177 K HN 0.484 nan 8.250 nan 0.000 0.443 178 E N 0.651 120.888 120.200 0.062 0.000 2.077 178 E HA -0.179 4.150 4.350 -0.035 0.000 0.193 178 E C 2.065 178.712 176.600 0.079 0.000 0.989 178 E CA 0.739 57.177 56.400 0.064 0.000 0.800 178 E CB -0.121 29.608 29.700 0.048 0.000 0.746 178 E HN 0.071 nan 8.360 nan 0.000 0.452 179 L N 1.064 122.325 121.223 0.063 0.000 2.056 179 L HA -0.124 4.195 4.340 -0.035 0.000 0.207 179 L C 2.026 178.947 176.870 0.084 0.000 1.078 179 L CA 1.413 56.296 54.840 0.070 0.000 0.749 179 L CB -0.191 41.892 42.059 0.040 0.000 0.901 179 L HN 0.084 nan 8.230 nan 0.000 0.433 180 I N -0.675 119.914 120.570 0.033 0.000 2.179 180 I HA -0.301 3.848 4.170 -0.035 0.000 0.242 180 I C 2.748 178.871 176.117 0.011 0.000 1.088 180 I CA 1.460 62.750 61.300 -0.017 0.000 1.357 180 I CB -0.364 37.584 38.000 -0.087 0.000 1.051 180 I HN 0.295 nan 8.210 nan 0.000 0.409 181 R N 0.282 120.805 120.500 0.039 0.000 2.094 181 R HA -0.283 4.036 4.340 -0.035 0.000 0.239 181 R C 2.583 178.910 176.300 0.045 0.000 1.137 181 R CA 2.221 58.345 56.100 0.039 0.000 0.943 181 R CB -0.650 29.684 30.300 0.056 0.000 0.850 181 R HN 0.358 nan 8.270 nan 0.000 0.433 182 Y N 0.558 120.848 120.300 -0.016 0.000 2.128 182 Y HA -0.323 4.210 4.550 -0.028 0.000 0.284 182 Y C 2.354 178.236 175.900 -0.030 0.000 1.154 182 Y CA 1.899 59.988 58.100 -0.019 0.000 1.149 182 Y CB -0.543 37.908 38.460 -0.015 0.000 0.976 182 Y HN 0.185 nan 8.280 nan 0.000 0.505 183 C N 0.621 119.943 119.300 0.037 0.000 2.446 183 C HA -0.186 4.253 4.460 -0.035 0.000 0.277 183 C C 2.600 177.518 174.990 -0.120 0.000 1.275 183 C CA 1.358 60.341 59.018 -0.058 0.000 1.727 183 C CB -1.173 26.581 27.740 0.023 0.000 2.010 183 C HN 0.641 nan 8.230 nan 0.000 0.486 184 Q N 0.762 120.511 119.800 -0.084 0.000 2.124 184 Q HA -0.165 4.154 4.340 -0.035 0.000 0.202 184 Q C 1.806 177.743 176.000 -0.105 0.000 0.977 184 Q CA 1.345 57.103 55.803 -0.074 0.000 0.850 184 Q CB -0.266 28.445 28.738 -0.045 0.000 0.901 184 Q HN 0.648 nan 8.270 nan 0.000 0.429 185 N N 0.129 118.740 118.700 -0.149 0.000 2.309 185 N HA -0.112 4.607 4.740 -0.035 0.000 0.182 185 N C 1.383 176.757 175.510 -0.227 0.000 1.018 185 N CA 0.874 53.821 53.050 -0.171 0.000 0.876 185 N CB 0.050 38.431 38.487 -0.177 0.000 0.972 185 N HN 0.209 nan 8.380 nan 0.000 0.434 186 Q N -0.576 119.034 119.800 -0.316 0.000 2.425 186 Q HA 0.191 4.510 4.340 -0.035 0.000 0.204 186 Q C 0.694 176.585 176.000 -0.183 0.000 0.933 186 Q CA 0.350 55.974 55.803 -0.299 0.000 0.939 186 Q CB 0.149 28.636 28.738 -0.418 0.000 1.044 186 Q HN 0.383 nan 8.270 nan 0.000 0.513 187 G N 1.716 110.441 108.800 -0.125 0.000 2.176 187 G HA2 -0.262 3.677 3.960 -0.035 0.000 0.252 187 G HA3 -0.262 3.677 3.960 -0.035 0.000 0.252 187 G C 0.028 174.942 174.900 0.023 0.000 1.024 187 G CA 0.105 45.176 45.100 -0.048 0.000 0.755 187 G HN 0.327 nan 8.290 nan 0.000 0.507 188 I N 0.233 120.786 120.570 -0.029 0.000 2.336 188 I HA 0.370 4.518 4.170 -0.035 0.000 0.292 188 I C 0.418 176.508 176.117 -0.044 0.000 0.991 188 I CA -0.924 60.368 61.300 -0.012 0.000 1.227 188 I CB 1.675 39.649 38.000 -0.043 0.000 1.366 188 I HN 0.148 nan 8.210 nan 0.000 0.466 189 Q N 7.031 126.795 119.800 -0.060 0.000 2.279 189 Q HA 0.334 4.653 4.340 -0.035 0.000 0.256 189 Q C -0.781 175.160 176.000 -0.098 0.000 0.937 189 Q CA -0.220 55.529 55.803 -0.089 0.000 0.933 189 Q CB 0.924 29.578 28.738 -0.139 0.000 1.189 189 Q HN 0.415 nan 8.270 nan 0.000 0.417 190 M N 2.804 122.345 119.600 -0.097 0.000 2.235 190 M HA 0.318 4.776 4.480 -0.035 0.000 0.351 190 M C -0.357 175.876 176.300 -0.111 0.000 1.178 190 M CA 0.264 55.490 55.300 -0.123 0.000 1.143 190 M CB 0.815 33.301 32.600 -0.191 0.000 1.530 190 M HN 0.762 nan 8.290 nan 0.000 0.461 191 E N 0.967 121.110 120.200 -0.096 0.000 2.314 191 E HA 0.684 5.012 4.350 -0.035 0.000 0.272 191 E C -1.690 174.909 176.600 -0.003 0.000 0.884 191 E CA -0.632 55.737 56.400 -0.051 0.000 0.753 191 E CB 2.293 31.966 29.700 -0.043 0.000 1.213 191 E HN 0.774 nan 8.360 nan 0.000 0.432 192 A N 3.830 126.680 122.820 0.050 0.000 2.260 192 A HA 0.335 4.633 4.320 -0.035 0.000 0.314 192 A C -1.261 176.434 177.584 0.184 0.000 1.257 192 A CA -0.535 51.603 52.037 0.168 0.000 0.871 192 A CB 0.072 19.234 19.000 0.270 0.000 1.166 192 A HN 0.695 nan 8.150 nan 0.000 0.522 193 W N 2.932 124.244 121.300 0.019 0.000 2.272 193 W HA 0.406 5.048 4.660 -0.030 0.000 0.318 193 W C 0.404 176.931 176.519 0.012 0.000 1.255 193 W CA 0.771 58.111 57.345 -0.009 0.000 1.200 193 W CB 0.593 30.042 29.460 -0.017 0.000 1.170 193 W HN 0.904 nan 8.180 nan 0.000 0.549 194 S N 5.173 120.415 115.700 -0.763 0.000 3.550 194 S HA -0.181 4.267 4.470 -0.035 0.000 0.372 194 S C -1.272 173.131 174.600 -0.329 0.000 0.966 194 S CA 0.699 58.415 58.200 -0.807 0.000 1.229 194 S CB -0.999 61.362 63.200 -1.397 0.000 0.917 194 S HN 0.670 nan 8.310 nan 0.000 0.496 195 P HA -0.087 nan 4.420 nan 0.000 0.219 195 P C 1.109 178.401 177.300 -0.013 0.000 1.146 195 P CA 1.036 64.145 63.100 0.015 0.000 0.808 195 P CB 0.031 31.758 31.700 0.045 0.000 0.779 196 L N -2.567 118.600 121.223 -0.092 0.000 2.585 196 L HA 0.254 4.573 4.340 -0.035 0.000 0.226 196 L C 0.919 177.708 176.870 -0.134 0.000 1.113 196 L CA -0.294 54.496 54.840 -0.083 0.000 0.876 196 L CB -0.631 41.396 42.059 -0.052 0.000 1.072 196 L HN -0.107 nan 8.230 nan 0.000 0.468 197 M N 1.598 121.079 119.600 -0.198 0.000 2.259 197 M HA -0.309 4.150 4.480 -0.035 0.000 0.188 197 M C 0.650 176.864 176.300 -0.144 0.000 0.665 197 M CA 0.727 55.889 55.300 -0.230 0.000 0.464 197 M CB -1.612 30.787 32.600 -0.334 0.000 1.063 197 M HN 0.475 nan 8.290 nan 0.000 0.912 198 Q N -0.383 119.363 119.800 -0.089 0.000 2.457 198 Q HA -0.162 4.157 4.340 -0.035 0.000 0.283 198 Q C 0.983 176.964 176.000 -0.032 0.000 1.234 198 Q CA 1.638 57.430 55.803 -0.020 0.000 0.877 198 Q CB -1.594 27.148 28.738 0.006 0.000 1.250 198 Q HN 1.849 nan 8.270 nan 0.000 0.481 199 G N -0.597 108.175 108.800 -0.047 0.000 2.179 199 G HA2 -0.408 3.531 3.960 -0.035 0.000 0.257 199 G HA3 -0.408 3.531 3.960 -0.035 0.000 0.257 199 G C 0.276 175.148 174.900 -0.046 0.000 1.010 199 G CA 0.541 45.619 45.100 -0.037 0.000 0.736 199 G HN 0.529 nan 8.290 nan 0.000 0.513 200 Q N -1.069 118.686 119.800 -0.075 0.000 2.364 200 Q HA 0.161 4.480 4.340 -0.035 0.000 0.207 200 Q C 2.260 178.227 176.000 -0.055 0.000 0.970 200 Q CA 0.887 56.647 55.803 -0.072 0.000 0.888 200 Q CB -0.025 28.647 28.738 -0.110 0.000 0.951 200 Q HN 0.728 nan 8.270 nan 0.000 0.469 201 L N -0.290 120.896 121.223 -0.061 0.000 2.766 201 L HA 0.097 4.416 4.340 -0.035 0.000 0.242 201 L C 1.409 178.285 176.870 0.009 0.000 1.136 201 L CA -0.120 54.703 54.840 -0.027 0.000 0.933 201 L CB 0.335 42.333 42.059 -0.102 0.000 1.241 201 L HN 0.164 nan 8.230 nan 0.000 0.522 202 L N -0.368 120.851 121.223 -0.007 0.000 2.551 202 L HA -0.175 4.144 4.340 -0.035 0.000 0.230 202 L C 0.707 177.584 176.870 0.012 0.000 1.163 202 L CA 0.962 55.802 54.840 0.001 0.000 0.826 202 L CB -0.488 41.570 42.059 -0.003 0.000 0.943 202 L HN 0.256 nan 8.230 nan 0.000 0.452 203 D N -2.789 117.622 120.400 0.017 0.000 2.363 203 D HA 0.005 4.624 4.640 -0.035 0.000 0.214 203 D C 0.695 177.005 176.300 0.016 0.000 1.093 203 D CA 0.033 54.038 54.000 0.008 0.000 0.837 203 D CB 0.093 40.886 40.800 -0.011 0.000 0.948 203 D HN 0.145 nan 8.370 nan 0.000 0.507 204 H N 1.566 120.610 119.070 -0.044 0.000 2.803 204 H HA 0.035 4.570 4.556 -0.035 0.000 0.330 204 H C -1.535 173.767 175.328 -0.043 0.000 1.057 204 H CA -1.253 54.766 56.048 -0.048 0.000 1.458 204 H CB 1.547 31.270 29.762 -0.065 0.000 1.470 204 H HN -0.054 nan 8.280 nan 0.000 0.560 205 P HA -0.144 nan 4.420 nan 0.000 0.217 205 P C 1.754 179.099 177.300 0.074 0.000 1.151 205 P CA 0.562 63.633 63.100 -0.049 0.000 0.828 205 P CB 0.462 32.079 31.700 -0.139 0.000 0.788 206 V N 0.317 120.374 119.914 0.238 0.000 2.287 206 V HA -0.224 3.875 4.120 -0.035 0.000 0.248 206 V C 2.741 178.890 176.094 0.092 0.000 1.053 206 V CA 1.713 64.112 62.300 0.164 0.000 1.027 206 V CB -1.240 30.686 31.823 0.172 0.000 0.646 206 V HN 0.014 nan 8.190 nan 0.000 0.447 207 L N -0.220 121.067 121.223 0.106 0.000 2.109 207 L HA -0.078 4.241 4.340 -0.035 0.000 0.207 207 L C 2.670 179.558 176.870 0.030 0.000 1.086 207 L CA 1.318 56.166 54.840 0.015 0.000 0.760 207 L CB -0.720 41.309 42.059 -0.051 0.000 0.910 207 L HN 0.347 nan 8.230 nan 0.000 0.437 208 A N -0.034 122.812 122.820 0.044 0.000 1.930 208 A HA -0.281 4.017 4.320 -0.035 0.000 0.217 208 A C 1.927 179.512 177.584 0.002 0.000 1.175 208 A CA 2.060 54.106 52.037 0.016 0.000 0.627 208 A CB -0.603 18.402 19.000 0.009 0.000 0.815 208 A HN 0.453 nan 8.150 nan 0.000 0.443 209 D N -0.097 120.307 120.400 0.006 0.000 2.084 209 D HA -0.147 4.472 4.640 -0.035 0.000 0.194 209 D C 1.711 177.998 176.300 -0.022 0.000 0.990 209 D CA 1.659 55.652 54.000 -0.012 0.000 0.826 209 D CB -0.225 40.572 40.800 -0.005 0.000 0.971 209 D HN 0.459 nan 8.370 nan 0.000 0.453 210 I N 0.469 121.046 120.570 0.012 0.000 2.208 210 I HA -0.259 3.890 4.170 -0.035 0.000 0.245 210 I C 2.485 178.647 176.117 0.076 0.000 1.097 210 I CA 1.110 62.443 61.300 0.054 0.000 1.363 210 I CB -0.347 37.726 38.000 0.122 0.000 1.051 210 I HN 0.095 nan 8.210 nan 0.000 0.413 211 A N 0.710 123.555 122.820 0.043 0.000 1.902 211 A HA -0.293 4.006 4.320 -0.035 0.000 0.217 211 A C 2.259 179.826 177.584 -0.028 0.000 1.181 211 A CA 2.091 54.136 52.037 0.013 0.000 0.623 211 A CB -0.714 18.285 19.000 -0.002 0.000 0.818 211 A HN 0.562 nan 8.150 nan 0.000 0.443 212 Q N 0.016 119.789 119.800 -0.044 0.000 2.079 212 Q HA -0.139 4.180 4.340 -0.035 0.000 0.200 212 Q C 1.868 177.798 176.000 -0.116 0.000 0.974 212 Q CA 2.802 58.565 55.803 -0.066 0.000 0.840 212 Q CB -1.175 27.531 28.738 -0.054 0.000 0.898 212 Q HN 0.550 nan 8.270 nan 0.000 0.430 213 T N -1.697 112.744 114.554 -0.188 0.000 2.929 213 T HA -0.152 4.177 4.350 -0.035 0.000 0.271 213 T C 0.804 175.232 174.700 -0.453 0.000 1.085 213 T CA 1.139 63.038 62.100 -0.336 0.000 1.125 213 T CB -0.349 68.263 68.868 -0.427 0.000 0.874 213 T HN 0.500 nan 8.240 nan 0.000 0.494 214 Y N 0.841 121.063 120.300 -0.130 0.000 2.457 214 Y HA 0.393 4.922 4.550 -0.035 0.000 0.263 214 Y C 1.251 177.013 175.900 -0.231 0.000 1.164 214 Y CA -0.737 57.231 58.100 -0.220 0.000 1.274 214 Y CB -0.351 37.836 38.460 -0.456 0.000 1.097 214 Y HN 0.256 nan 8.280 nan 0.000 0.523 215 N N 1.127 119.790 118.700 -0.061 0.000 2.738 215 N HA -0.212 4.507 4.740 -0.035 0.000 0.249 215 N C -1.040 174.413 175.510 -0.095 0.000 1.047 215 N CA 0.528 53.542 53.050 -0.061 0.000 0.707 215 N CB -0.679 37.786 38.487 -0.037 0.000 0.937 215 N HN 0.172 nan 8.380 nan 0.000 0.545 216 K N -0.528 119.795 120.400 -0.129 0.000 2.350 216 K HA 0.512 4.811 4.320 -0.035 0.000 0.241 216 K C 0.239 176.795 176.600 -0.074 0.000 0.994 216 K CA -0.499 55.691 56.287 -0.161 0.000 0.839 216 K CB 1.470 33.734 32.500 -0.393 0.000 1.244 216 K HN 0.288 nan 8.250 nan 0.000 0.443 217 S N -0.676 115.002 115.700 -0.037 0.000 2.603 217 S HA 0.104 4.552 4.470 -0.035 0.000 0.268 217 S C 1.494 176.096 174.600 0.004 0.000 1.317 217 S CA -0.715 57.483 58.200 -0.004 0.000 1.012 217 S CB 0.942 64.154 63.200 0.021 0.000 0.926 217 S HN 0.289 nan 8.310 nan 0.000 0.539 218 V N 2.402 122.321 119.914 0.009 0.000 2.250 218 V HA -0.275 3.824 4.120 -0.035 0.000 0.250 218 V C 3.038 179.148 176.094 0.027 0.000 1.060 218 V CA 2.620 64.927 62.300 0.011 0.000 1.030 218 V CB -1.842 29.982 31.823 0.002 0.000 0.643 218 V HN 1.059 nan 8.190 nan 0.000 0.445 219 A N -1.178 121.662 122.820 0.033 0.000 1.927 219 A HA -0.381 3.917 4.320 -0.035 0.000 0.220 219 A C 2.155 179.799 177.584 0.100 0.000 1.185 219 A CA 2.528 54.599 52.037 0.056 0.000 0.639 219 A CB -0.607 18.427 19.000 0.056 0.000 0.820 219 A HN 0.662 nan 8.150 nan 0.000 0.451 220 Q N -0.903 118.956 119.800 0.099 0.000 2.084 220 Q HA -0.148 4.171 4.340 -0.035 0.000 0.202 220 Q C 2.117 178.261 176.000 0.239 0.000 0.978 220 Q CA 1.774 57.666 55.803 0.148 0.000 0.844 220 Q CB -0.443 28.352 28.738 0.095 0.000 0.898 220 Q HN 0.954 nan 8.270 nan 0.000 0.426 221 I N -2.059 118.628 120.570 0.195 0.000 2.353 221 I HA -0.166 3.983 4.170 -0.035 0.000 0.248 221 I C 1.912 178.164 176.117 0.226 0.000 1.119 221 I CA 1.280 62.745 61.300 0.275 0.000 1.417 221 I CB -0.293 37.817 38.000 0.184 0.000 1.078 221 I HN 0.067 nan 8.210 nan 0.000 0.421 222 I N 0.351 121.003 120.570 0.137 0.000 2.151 222 I HA -0.274 3.875 4.170 -0.035 0.000 0.243 222 I C 2.444 178.752 176.117 0.318 0.000 1.080 222 I CA 1.324 62.718 61.300 0.157 0.000 1.339 222 I CB -0.489 37.541 38.000 0.050 0.000 1.039 222 I HN 0.321 nan 8.210 nan 0.000 0.409 223 L N 0.472 121.834 121.223 0.231 0.000 2.056 223 L HA -0.177 4.142 4.340 -0.035 0.000 0.207 223 L C 2.590 179.560 176.870 0.167 0.000 1.078 223 L CA 1.663 56.632 54.840 0.216 0.000 0.749 223 L CB -1.174 41.026 42.059 0.235 0.000 0.901 223 L HN 0.157 nan 8.230 nan 0.000 0.433 224 R N -1.323 119.241 120.500 0.107 0.000 2.091 224 R HA -0.259 4.060 4.340 -0.035 0.000 0.238 224 R C 2.228 178.555 176.300 0.044 0.000 1.136 224 R CA 1.744 57.801 56.100 -0.072 0.000 0.959 224 R CB -0.864 29.290 30.300 -0.245 0.000 0.856 224 R HN 0.456 nan 8.270 nan 0.000 0.437 225 W N 1.478 122.784 121.300 0.010 0.000 2.355 225 W HA -0.151 4.487 4.660 -0.037 0.000 0.309 225 W C 1.279 177.923 176.519 0.209 0.000 1.206 225 W CA 1.825 59.225 57.345 0.092 0.000 1.284 225 W CB -0.275 29.260 29.460 0.125 0.000 1.145 225 W HN 0.134 nan 8.180 nan 0.000 0.502 226 D N 0.710 121.289 120.400 0.298 0.000 2.126 226 D HA -0.286 4.333 4.640 -0.035 0.000 0.190 226 D C 2.286 178.565 176.300 -0.035 0.000 1.001 226 D CA 2.448 56.546 54.000 0.163 0.000 0.841 226 D CB -1.069 39.877 40.800 0.243 0.000 0.949 226 D HN 0.273 nan 8.370 nan 0.000 0.446 227 L N 0.350 121.540 121.223 -0.054 0.000 2.012 227 L HA -0.206 4.113 4.340 -0.035 0.000 0.210 227 L C 2.502 179.169 176.870 -0.339 0.000 1.073 227 L CA 1.278 55.992 54.840 -0.210 0.000 0.748 227 L CB -0.443 41.493 42.059 -0.204 0.000 0.891 227 L HN 0.064 nan 8.230 nan 0.000 0.431 228 Q N -1.337 118.296 119.800 -0.279 0.000 2.369 228 Q HA -0.124 4.195 4.340 -0.035 0.000 0.206 228 Q C 1.755 177.529 176.000 -0.377 0.000 0.963 228 Q CA 0.511 56.122 55.803 -0.319 0.000 0.894 228 Q CB 0.020 28.599 28.738 -0.263 0.000 0.965 228 Q HN 0.556 nan 8.270 nan 0.000 0.475 229 H N -0.330 118.518 119.070 -0.370 0.000 2.556 229 H HA 0.036 4.572 4.556 -0.034 0.000 0.268 229 H C 1.011 176.159 175.328 -0.299 0.000 0.996 229 H CA 1.028 56.855 56.048 -0.368 0.000 1.157 229 H CB 0.366 29.816 29.762 -0.519 0.000 1.355 229 H HN 0.447 nan 8.280 nan 0.000 0.597 230 G N 1.298 109.968 108.800 -0.218 0.000 2.225 230 G HA2 -0.264 3.675 3.960 -0.035 0.000 0.264 230 G HA3 -0.264 3.675 3.960 -0.035 0.000 0.264 230 G C -0.046 174.898 174.900 0.073 0.000 1.060 230 G CA 0.256 45.271 45.100 -0.141 0.000 0.833 230 G HN 0.314 nan 8.290 nan 0.000 0.498 231 I N 0.198 120.753 120.570 -0.026 0.000 2.406 231 I HA 0.447 4.596 4.170 -0.035 0.000 0.290 231 I C 0.874 177.076 176.117 0.143 0.000 0.999 231 I CA -1.175 60.102 61.300 -0.040 0.000 1.124 231 I CB 1.612 39.348 38.000 -0.441 0.000 1.289 231 I HN 0.031 nan 8.210 nan 0.000 0.441 232 I N 4.558 125.227 120.570 0.166 0.000 2.648 232 I HA 0.097 4.246 4.170 -0.035 0.000 0.284 232 I C 0.525 176.669 176.117 0.045 0.000 1.153 232 I CA 0.714 62.104 61.300 0.150 0.000 1.426 232 I CB 0.819 38.795 38.000 -0.040 0.000 1.381 232 I HN 0.531 nan 8.210 nan 0.000 0.571 233 T N 7.087 121.640 114.554 -0.002 0.000 2.886 233 T HA 0.650 4.979 4.350 -0.035 0.000 0.292 233 T C -0.373 174.144 174.700 -0.304 0.000 1.012 233 T CA -0.594 61.435 62.100 -0.118 0.000 0.982 233 T CB 0.737 69.544 68.868 -0.102 0.000 1.018 233 T HN 0.467 nan 8.240 nan 0.000 0.451 234 I N 2.942 123.383 120.570 -0.214 0.000 2.956 234 I HA 0.465 4.614 4.170 -0.035 0.000 0.311 234 I C -2.684 173.334 176.117 -0.165 0.000 1.436 234 I CA -2.401 58.794 61.300 -0.175 0.000 0.872 234 I CB 1.073 39.053 38.000 -0.033 0.000 2.099 234 I HN 0.268 nan 8.210 nan 0.000 0.624 235 P HA 0.138 nan 4.420 nan 0.000 0.268 235 P C -0.626 176.627 177.300 -0.078 0.000 1.204 235 P CA 0.127 63.151 63.100 -0.127 0.000 0.768 235 P CB 0.787 32.459 31.700 -0.047 0.000 0.842 236 K N 1.609 121.916 120.400 -0.155 0.000 2.298 236 K HA 0.543 4.842 4.320 -0.035 0.000 0.280 236 K C 0.386 176.981 176.600 -0.009 0.000 1.032 236 K CA 0.040 56.256 56.287 -0.118 0.000 0.958 236 K CB 0.524 32.837 32.500 -0.313 0.000 0.978 236 K HN 0.419 nan 8.250 nan 0.000 0.472 237 S N 0.622 116.332 115.700 0.016 0.000 2.633 237 S HA 0.318 4.767 4.470 -0.035 0.000 0.271 237 S C -0.575 174.014 174.600 -0.018 0.000 1.112 237 S CA -0.617 57.589 58.200 0.009 0.000 0.828 237 S CB 1.450 64.642 63.200 -0.013 0.000 1.086 237 S HN 0.544 nan 8.310 nan 0.000 0.461 238 T N 1.236 115.769 114.554 -0.036 0.000 3.028 238 T HA 0.306 4.635 4.350 -0.035 0.000 0.262 238 T C -0.683 173.982 174.700 -0.059 0.000 0.916 238 T CA 0.079 62.155 62.100 -0.040 0.000 0.873 238 T CB 0.040 68.894 68.868 -0.023 0.000 1.232 238 T HN 0.497 nan 8.240 nan 0.000 0.529 239 K N 2.471 122.814 120.400 -0.096 0.000 2.285 239 K HA 0.318 4.617 4.320 -0.035 0.000 0.286 239 K C 0.776 177.259 176.600 -0.196 0.000 1.072 239 K CA -0.211 55.987 56.287 -0.149 0.000 0.913 239 K CB 1.428 33.761 32.500 -0.279 0.000 1.067 239 K HN 0.249 nan 8.250 nan 0.000 0.479 240 E N 1.992 122.139 120.200 -0.089 0.000 2.065 240 E HA -0.297 4.031 4.350 -0.035 0.000 0.201 240 E C 1.859 178.413 176.600 -0.077 0.000 1.016 240 E CA 1.883 58.248 56.400 -0.059 0.000 0.818 240 E CB -0.142 29.565 29.700 0.013 0.000 0.749 240 E HN 0.703 nan 8.360 nan 0.000 0.453 241 H N 0.461 119.517 119.070 -0.024 0.000 2.421 241 H HA -0.066 4.469 4.556 -0.035 0.000 0.298 241 H C 2.125 177.448 175.328 -0.009 0.000 1.087 241 H CA 1.588 57.624 56.048 -0.020 0.000 1.330 241 H CB -0.319 29.439 29.762 -0.007 0.000 1.388 241 H HN 0.033 nan 8.280 nan 0.000 0.526 242 R N 0.969 121.160 120.500 -0.514 0.000 2.073 242 R HA 0.023 4.342 4.340 -0.035 0.000 0.229 242 R C 2.684 178.947 176.300 -0.063 0.000 1.120 242 R CA 1.226 57.166 56.100 -0.267 0.000 0.967 242 R CB -0.224 29.869 30.300 -0.345 0.000 0.862 242 R HN 0.293 nan 8.270 nan 0.000 0.436 243 I N 0.904 121.430 120.570 -0.073 0.000 2.163 243 I HA -0.336 3.812 4.170 -0.035 0.000 0.243 243 I C 2.128 178.301 176.117 0.093 0.000 1.085 243 I CA 1.654 62.966 61.300 0.021 0.000 1.347 243 I CB -0.203 37.731 38.000 -0.109 0.000 1.044 243 I HN 0.229 nan 8.210 nan 0.000 0.408 244 K N 0.297 120.628 120.400 -0.114 0.000 2.001 244 K HA -0.230 4.069 4.320 -0.035 0.000 0.208 244 K C 2.117 178.704 176.600 -0.022 0.000 1.048 244 K CA 1.533 57.629 56.287 -0.317 0.000 0.932 244 K CB -0.299 31.945 32.500 -0.427 0.000 0.715 244 K HN 0.302 nan 8.250 nan 0.000 0.437 245 E N 1.106 121.322 120.200 0.027 0.000 2.110 245 E HA -0.210 4.118 4.350 -0.035 0.000 0.193 245 E C 1.623 178.288 176.600 0.108 0.000 0.988 245 E CA 1.071 57.517 56.400 0.077 0.000 0.804 245 E CB 0.067 29.816 29.700 0.081 0.000 0.745 245 E HN 0.210 nan 8.360 nan 0.000 0.458 246 N N 0.441 119.232 118.700 0.152 0.000 2.223 246 N HA -0.132 4.587 4.740 -0.035 0.000 0.185 246 N C 1.467 177.114 175.510 0.228 0.000 1.016 246 N CA 1.222 54.416 53.050 0.241 0.000 0.863 246 N CB -0.302 38.385 38.487 0.334 0.000 0.983 246 N HN 0.231 nan 8.380 nan 0.000 0.429 247 A N 0.221 123.094 122.820 0.088 0.000 2.119 247 A HA -0.001 4.298 4.320 -0.035 0.000 0.216 247 A C 1.277 178.754 177.584 -0.179 0.000 1.152 247 A CA 0.508 52.314 52.037 -0.385 0.000 0.708 247 A CB -0.324 18.518 19.000 -0.263 0.000 0.805 247 A HN 0.270 nan 8.150 nan 0.000 0.460 248 S N 0.098 115.807 115.700 0.016 0.000 3.900 248 S HA 0.343 4.792 4.470 -0.035 0.000 0.248 248 S C 0.109 174.724 174.600 0.025 0.000 1.310 248 S CA -0.099 58.144 58.200 0.073 0.000 0.915 248 S CB 0.152 63.428 63.200 0.126 0.000 1.588 248 S HN 0.228 nan 8.310 nan 0.000 0.472 249 V N 3.380 123.180 119.914 -0.190 0.000 3.276 249 V HA 0.386 4.485 4.120 -0.035 0.000 0.319 249 V C -0.391 175.239 176.094 -0.774 0.000 1.476 249 V CA -0.097 61.970 62.300 -0.389 0.000 1.097 249 V CB -0.278 31.254 31.823 -0.485 0.000 0.988 249 V HN 0.858 nan 8.190 nan 0.000 0.473 250 F N 0.127 120.053 119.950 -0.039 0.000 2.688 250 F HA 0.269 4.774 4.527 -0.036 0.000 0.310 250 F C 1.589 177.373 175.800 -0.027 0.000 1.098 250 F CA -0.109 57.836 58.000 -0.091 0.000 1.228 250 F CB 0.585 39.538 39.000 -0.078 0.000 1.042 250 F HN 0.263 nan 8.300 nan 0.000 0.557 251 D N 0.568 121.081 120.400 0.188 0.000 2.349 251 D HA 0.050 4.668 4.640 -0.035 0.000 0.214 251 D C 0.261 176.705 176.300 0.240 0.000 1.063 251 D CA 0.199 54.315 54.000 0.192 0.000 0.847 251 D CB -0.334 40.578 40.800 0.188 0.000 0.933 251 D HN 0.329 nan 8.370 nan 0.000 0.513 252 F N -1.285 118.626 119.950 -0.066 0.000 2.745 252 F HA 0.746 5.252 4.527 -0.036 0.000 0.316 252 F C -1.464 174.223 175.800 -0.188 0.000 1.155 252 F CA -1.290 56.629 58.000 -0.135 0.000 0.937 252 F CB 1.537 40.403 39.000 -0.223 0.000 1.361 252 F HN -0.240 nan 8.300 nan 0.000 0.472 253 E N 0.927 120.872 120.200 -0.425 0.000 2.340 253 E HA 0.530 4.859 4.350 -0.035 0.000 0.273 253 E C -2.025 174.373 176.600 -0.337 0.000 0.891 253 E CA -0.984 55.135 56.400 -0.469 0.000 0.757 253 E CB 2.235 31.817 29.700 -0.196 0.000 1.231 253 E HN 0.594 nan 8.360 nan 0.000 0.439 254 L N 2.645 123.709 121.223 -0.265 0.000 2.312 254 L HA 0.315 4.634 4.340 -0.035 0.000 0.281 254 L C 0.768 177.659 176.870 0.035 0.000 1.070 254 L CA -0.138 54.679 54.840 -0.039 0.000 0.805 254 L CB 0.859 42.946 42.059 0.046 0.000 1.174 254 L HN 0.755 nan 8.230 nan 0.000 0.434 255 T N 0.229 114.867 114.554 0.139 0.000 2.701 255 T HA 0.041 4.370 4.350 -0.035 0.000 0.303 255 T C 0.960 175.703 174.700 0.071 0.000 1.030 255 T CA -0.213 61.948 62.100 0.102 0.000 1.010 255 T CB 0.624 69.571 68.868 0.132 0.000 1.007 255 T HN 0.489 nan 8.240 nan 0.000 0.532 256 Q N -0.070 119.757 119.800 0.045 0.000 2.167 256 Q HA -0.039 4.280 4.340 -0.035 0.000 0.202 256 Q C 1.854 177.891 176.000 0.062 0.000 0.970 256 Q CA 1.890 57.714 55.803 0.035 0.000 0.855 256 Q CB -0.641 28.105 28.738 0.014 0.000 0.911 256 Q HN 0.928 nan 8.270 nan 0.000 0.438 257 D N -0.414 120.028 120.400 0.070 0.000 2.097 257 D HA -0.170 4.448 4.640 -0.035 0.000 0.195 257 D C 1.065 177.423 176.300 0.097 0.000 0.989 257 D CA 1.520 55.565 54.000 0.075 0.000 0.827 257 D CB -0.030 40.809 40.800 0.065 0.000 0.966 257 D HN 0.209 nan 8.370 nan 0.000 0.456 258 D N -0.256 120.220 120.400 0.126 0.000 2.116 258 D HA -0.176 4.442 4.640 -0.035 0.000 0.193 258 D C 2.124 178.526 176.300 0.170 0.000 0.998 258 D CA 0.879 54.973 54.000 0.157 0.000 0.836 258 D CB -0.252 40.690 40.800 0.236 0.000 0.951 258 D HN 0.329 nan 8.370 nan 0.000 0.449 259 M N 0.732 120.444 119.600 0.188 0.000 2.117 259 M HA -0.113 4.346 4.480 -0.035 0.000 0.262 259 M C 1.618 178.076 176.300 0.264 0.000 1.065 259 M CA 1.058 56.522 55.300 0.274 0.000 1.114 259 M CB -1.002 31.675 32.600 0.129 0.000 1.361 259 M HN 0.018 nan 8.290 nan 0.000 0.408 260 N N 0.266 119.062 118.700 0.161 0.000 2.244 260 N HA -0.083 4.636 4.740 -0.035 0.000 0.183 260 N C 1.754 177.333 175.510 0.114 0.000 1.016 260 N CA 0.854 53.988 53.050 0.140 0.000 0.866 260 N CB -0.372 38.171 38.487 0.093 0.000 0.980 260 N HN 0.414 nan 8.380 nan 0.000 0.430 261 R N 0.480 121.034 120.500 0.090 0.000 2.115 261 R HA 0.064 4.382 4.340 -0.035 0.000 0.230 261 R C 2.026 178.324 176.300 -0.004 0.000 1.111 261 R CA 0.739 56.867 56.100 0.047 0.000 0.976 261 R CB -0.228 30.098 30.300 0.044 0.000 0.870 261 R HN 0.299 nan 8.270 nan 0.000 0.445 262 I N 0.597 121.153 120.570 -0.023 0.000 2.400 262 I HA -0.172 3.977 4.170 -0.035 0.000 0.248 262 I C 1.500 177.535 176.117 -0.135 0.000 1.109 262 I CA 0.882 62.040 61.300 -0.236 0.000 1.425 262 I CB -0.237 37.426 38.000 -0.562 0.000 1.094 262 I HN -0.034 nan 8.210 nan 0.000 0.425 263 D N 1.582 122.105 120.400 0.205 0.000 2.149 263 D HA -0.168 4.450 4.640 -0.035 0.000 0.198 263 D C 2.224 178.599 176.300 0.124 0.000 0.990 263 D CA 1.518 55.694 54.000 0.293 0.000 0.839 263 D CB -0.167 40.859 40.800 0.376 0.000 0.948 263 D HN 0.340 nan 8.370 nan 0.000 0.460 264 A N 0.457 123.321 122.820 0.073 0.000 2.125 264 A HA -0.079 4.219 4.320 -0.035 0.000 0.219 264 A C 2.184 179.774 177.584 0.010 0.000 1.156 264 A CA 0.574 52.638 52.037 0.045 0.000 0.671 264 A CB -0.590 18.436 19.000 0.042 0.000 0.794 264 A HN 0.250 nan 8.150 nan 0.000 0.459 265 L N -0.586 120.609 121.223 -0.047 0.000 2.478 265 L HA -0.023 4.295 4.340 -0.035 0.000 0.223 265 L C 0.836 177.675 176.870 -0.052 0.000 1.140 265 L CA -0.202 54.584 54.840 -0.092 0.000 0.842 265 L CB -0.925 40.976 42.059 -0.263 0.000 0.953 265 L HN 0.364 nan 8.230 nan 0.000 0.452 266 N N 1.744 120.432 118.700 -0.019 0.000 2.219 266 N HA -0.163 4.555 4.740 -0.035 0.000 0.263 266 N C 0.548 176.070 175.510 0.021 0.000 1.269 266 N CA 0.897 53.951 53.050 0.006 0.000 0.831 266 N CB 0.401 38.910 38.487 0.036 0.000 1.059 266 N HN 0.215 nan 8.380 nan 0.000 0.475 267 E N 1.501 121.718 120.200 0.028 0.000 2.676 267 E HA 0.082 4.410 4.350 -0.035 0.000 0.225 267 E C -0.531 176.098 176.600 0.048 0.000 0.944 267 E CA -0.338 56.087 56.400 0.042 0.000 1.156 267 E CB 0.178 29.909 29.700 0.051 0.000 1.117 267 E HN 0.589 nan 8.360 nan 0.000 0.523 268 N N 1.265 119.990 118.700 0.043 0.000 2.721 268 N HA -0.193 4.526 4.740 -0.035 0.000 0.249 268 N C -0.865 174.689 175.510 0.072 0.000 1.072 268 N CA 0.718 53.798 53.050 0.050 0.000 0.710 268 N CB -1.065 37.452 38.487 0.049 0.000 0.993 268 N HN 0.305 nan 8.380 nan 0.000 0.547 269 L N 0.613 121.893 121.223 0.095 0.000 2.259 269 L HA 0.251 4.569 4.340 -0.035 0.000 0.288 269 L C 0.833 177.819 176.870 0.193 0.000 1.051 269 L CA -0.426 54.492 54.840 0.131 0.000 0.824 269 L CB 0.589 42.723 42.059 0.125 0.000 1.206 269 L HN 0.053 nan 8.230 nan 0.000 0.429 270 R N 3.094 123.699 120.500 0.174 0.000 2.267 270 R HA 0.202 4.520 4.340 -0.035 0.000 0.319 270 R C 0.447 176.882 176.300 0.226 0.000 1.067 270 R CA -0.284 55.949 56.100 0.222 0.000 0.936 270 R CB 1.267 31.683 30.300 0.193 0.000 1.006 270 R HN 0.560 nan 8.270 nan 0.000 0.452 271 V N 3.780 123.859 119.914 0.275 0.000 2.685 271 V HA 0.088 4.187 4.120 -0.035 0.000 0.244 271 V C 1.416 177.674 176.094 0.274 0.000 1.054 271 V CA 1.305 63.734 62.300 0.216 0.000 1.076 271 V CB -0.091 31.809 31.823 0.128 0.000 0.725 271 V HN 0.909 nan 8.190 nan 0.000 0.467 272 G N 0.453 109.492 108.800 0.398 0.000 2.535 272 G HA2 0.399 4.338 3.960 -0.035 0.000 0.282 272 G HA3 0.399 4.338 3.960 -0.035 0.000 0.282 272 G C -2.654 172.463 174.900 0.362 0.000 1.350 272 G CA -0.854 44.529 45.100 0.471 0.000 1.039 272 G HN 0.265 nan 8.290 nan 0.000 0.509 273 P HA 0.139 nan 4.420 nan 0.000 0.271 273 P C -0.667 176.814 177.300 0.302 0.000 1.216 273 P CA -0.281 62.995 63.100 0.294 0.000 0.776 273 P CB 0.736 32.563 31.700 0.211 0.000 0.881 274 D N 3.450 123.988 120.400 0.230 0.000 2.343 274 D HA 0.084 4.703 4.640 -0.035 0.000 0.255 274 D C -1.629 174.841 176.300 0.283 0.000 1.187 274 D CA -2.117 52.023 54.000 0.234 0.000 0.875 274 D CB 0.569 41.477 40.800 0.180 0.000 1.136 274 D HN 0.117 nan 8.370 nan 0.000 0.469 275 P HA -0.048 nan 4.420 nan 0.000 0.222 275 P C 0.194 177.775 177.300 0.468 0.000 1.147 275 P CA 0.793 64.104 63.100 0.352 0.000 0.790 275 P CB 0.369 32.209 31.700 0.234 0.000 0.780 276 D N -2.315 118.302 120.400 0.363 0.000 2.349 276 D HA 0.061 4.680 4.640 -0.035 0.000 0.214 276 D C 0.304 176.710 176.300 0.178 0.000 1.063 276 D CA 0.593 54.769 54.000 0.293 0.000 0.847 276 D CB -0.103 40.814 40.800 0.196 0.000 0.933 276 D HN 0.061 nan 8.370 nan 0.000 0.513 277 N N 0.483 119.301 118.700 0.196 0.000 2.785 277 N HA 0.073 4.792 4.740 -0.035 0.000 0.224 277 N C -1.632 173.922 175.510 0.073 0.000 1.448 277 N CA -0.397 52.694 53.050 0.068 0.000 0.748 277 N CB 0.044 38.566 38.487 0.059 0.000 1.385 277 N HN -0.062 nan 8.380 nan 0.000 0.538 278 F N -0.671 119.121 119.950 -0.263 0.000 2.599 278 F HA 0.713 5.225 4.527 -0.024 0.000 0.311 278 F C -1.106 174.336 175.800 -0.596 0.000 1.076 278 F CA -0.761 56.926 58.000 -0.520 0.000 0.937 278 F CB 1.890 40.337 39.000 -0.922 0.000 1.282 278 F HN -0.151 nan 8.300 nan 0.000 0.460 279 D N 3.964 123.967 120.400 -0.662 0.000 2.364 279 D HA 0.328 4.947 4.640 -0.035 0.000 0.251 279 D C -1.485 174.643 176.300 -0.287 0.000 1.282 279 D CA 0.218 53.899 54.000 -0.532 0.000 0.927 279 D CB 1.848 42.492 40.800 -0.260 0.000 1.267 279 D HN 0.544 nan 8.370 nan 0.000 0.531 280 F N 0.000 119.899 119.950 -0.085 0.000 2.286 280 F HA 0.000 4.515 4.527 -0.020 0.000 0.279 280 F CA 0.000 58.001 58.000 0.002 0.000 1.383 280 F CB 0.000 39.060 39.000 0.101 0.000 1.145 280 F HN 0.000 nan 8.300 nan 0.000 0.574