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 1u31_1_B DATA FIRST_RESID 23 DATA SEQUENCE PMEISGTHTE INLDNAIDMI REANSIIITP GYGLCAAKAQ YPIADLVKML DATA SEQUENCE TEQGKKVRFG IHPVAGRMPG QLNVLLAEAG VPYDIVLEMD EINHDFPDTD DATA SEQUENCE LVLVIGANDT VNSAAQEDPN SIIAGMPVLE VWKSKQVIVM KRSLGVGYAA DATA SEQUENCE VDNPIFYKPN TAMLLGDAKK TCDALQAKVR ES 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 23 P HA 0.000 nan 4.420 nan 0.000 0.216 23 P C 0.000 177.292 177.300 -0.013 0.000 1.155 23 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 23 P CB 0.000 31.694 31.700 -0.011 0.000 0.726 24 M N -0.420 119.171 119.600 -0.015 0.000 2.721 24 M HA 0.735 5.218 4.480 0.005 0.000 0.271 24 M C -1.640 174.648 176.300 -0.021 0.000 1.259 24 M CA -0.669 54.621 55.300 -0.017 0.000 0.835 24 M CB 3.652 36.242 32.600 -0.016 0.000 1.689 24 M HN 0.330 nan 8.290 nan 0.000 0.470 25 E N 2.524 122.711 120.200 -0.021 0.000 2.275 25 E HA 0.620 4.973 4.350 0.005 0.000 0.270 25 E C -1.762 174.821 176.600 -0.028 0.000 0.882 25 E CA -0.865 55.520 56.400 -0.026 0.000 0.758 25 E CB 2.486 32.172 29.700 -0.023 0.000 1.195 25 E HN 0.767 nan 8.360 nan 0.000 0.419 26 I N 0.647 121.195 120.570 -0.037 0.000 2.910 26 I HA 0.661 4.834 4.170 0.005 0.000 0.310 26 I C -0.569 175.519 176.117 -0.049 0.000 1.043 26 I CA -0.706 60.571 61.300 -0.039 0.000 1.053 26 I CB 1.515 39.491 38.000 -0.041 0.000 1.242 26 I HN 0.554 nan 8.210 nan 0.000 0.452 27 S N 1.542 117.215 115.700 -0.045 0.000 2.600 27 S HA 0.948 5.421 4.470 0.005 0.000 0.300 27 S C -0.313 174.253 174.600 -0.056 0.000 1.087 27 S CA -0.473 57.695 58.200 -0.053 0.000 0.965 27 S CB 1.730 64.911 63.200 -0.033 0.000 1.089 27 S HN 1.352 nan 8.310 nan 0.000 0.496 28 G N 0.381 109.132 108.800 -0.082 0.000 2.731 28 G HA2 0.581 4.544 3.960 0.005 0.000 0.298 28 G HA3 0.581 4.544 3.960 0.005 0.000 0.298 28 G C -0.939 173.981 174.900 0.034 0.000 1.424 28 G CA -0.462 44.608 45.100 -0.050 0.000 1.029 28 G HN 1.029 nan 8.290 nan 0.000 0.518 29 T N 0.140 114.787 114.554 0.155 0.000 2.824 29 T HA 0.620 4.973 4.350 0.005 0.000 0.282 29 T C -0.121 174.759 174.700 0.299 0.000 0.993 29 T CA -0.804 61.396 62.100 0.168 0.000 0.967 29 T CB 1.016 69.906 68.868 0.037 0.000 0.960 29 T HN 0.817 nan 8.240 nan 0.000 0.441 30 H N 1.693 120.942 119.070 0.298 0.000 2.496 30 H HA 0.619 5.178 4.556 0.005 0.000 0.342 30 H C -1.134 174.237 175.328 0.072 0.000 1.170 30 H CA -0.760 55.377 56.048 0.148 0.000 1.274 30 H CB 1.251 31.049 29.762 0.059 0.000 1.538 30 H HN 0.585 nan 8.280 nan 0.000 0.542 31 T N 2.611 117.205 114.554 0.066 0.000 2.847 31 T HA 0.197 4.550 4.350 0.005 0.000 0.291 31 T C -0.303 174.432 174.700 0.058 0.000 0.998 31 T CA -0.762 61.340 62.100 0.003 0.000 0.967 31 T CB 1.004 69.877 68.868 0.009 0.000 0.954 31 T HN 0.540 nan 8.240 nan 0.000 0.441 32 E N 3.271 123.506 120.200 0.058 0.000 2.200 32 E HA 0.478 4.831 4.350 0.005 0.000 0.283 32 E C 0.134 176.746 176.600 0.019 0.000 1.015 32 E CA -0.532 55.901 56.400 0.055 0.000 0.819 32 E CB 1.034 30.778 29.700 0.074 0.000 1.081 32 E HN 0.644 nan 8.360 nan 0.000 0.397 33 I N -0.026 120.551 120.570 0.011 0.000 2.863 33 I HA 0.477 4.650 4.170 0.005 0.000 0.311 33 I C -0.023 176.094 176.117 0.001 0.000 1.026 33 I CA -1.221 60.082 61.300 0.005 0.000 1.077 33 I CB 1.495 39.498 38.000 0.005 0.000 1.262 33 I HN 0.333 nan 8.210 nan 0.000 0.461 34 N N 3.316 122.017 118.700 0.001 0.000 2.538 34 N HA 0.343 5.086 4.740 0.005 0.000 0.292 34 N C 0.413 175.923 175.510 -0.001 0.000 1.262 34 N CA -0.732 52.317 53.050 -0.001 0.000 0.976 34 N CB 0.763 39.250 38.487 -0.000 0.000 1.161 34 N HN 0.861 nan 8.380 nan 0.000 0.598 35 L N -0.523 120.699 121.223 -0.002 0.000 2.017 35 L HA -0.143 4.200 4.340 0.005 0.000 0.208 35 L C 1.510 178.380 176.870 -0.001 0.000 1.073 35 L CA 1.485 56.324 54.840 -0.001 0.000 0.745 35 L CB -0.493 41.566 42.059 -0.001 0.000 0.894 35 L HN 0.512 nan 8.230 nan 0.000 0.432 36 D N -0.257 120.143 120.400 -0.000 0.000 2.144 36 D HA -0.195 4.448 4.640 0.005 0.000 0.199 36 D C 1.953 178.253 176.300 0.000 0.000 0.984 36 D CA 1.001 55.001 54.000 0.000 0.000 0.834 36 D CB -0.337 40.464 40.800 0.000 0.000 0.955 36 D HN 0.266 nan 8.370 nan 0.000 0.465 37 N N 0.973 119.673 118.700 0.001 0.000 2.120 37 N HA -0.109 4.635 4.740 0.005 0.000 0.188 37 N C 1.693 177.204 175.510 0.002 0.000 1.024 37 N CA 1.366 54.417 53.050 0.002 0.000 0.852 37 N CB -0.076 38.412 38.487 0.002 0.000 1.003 37 N HN 0.073 nan 8.380 nan 0.000 0.424 38 A N 1.172 123.992 122.820 0.001 0.000 1.930 38 A HA -0.057 4.267 4.320 0.005 0.000 0.217 38 A C 2.201 179.784 177.584 -0.002 0.000 1.175 38 A CA 0.723 52.760 52.037 0.000 0.000 0.627 38 A CB -0.409 18.591 19.000 -0.001 0.000 0.815 38 A HN 0.252 nan 8.150 nan 0.000 0.443 39 I N 0.718 121.287 120.570 -0.002 0.000 2.163 39 I HA -0.217 3.956 4.170 0.005 0.000 0.243 39 I C 1.823 177.939 176.117 -0.003 0.000 1.085 39 I CA 1.627 62.926 61.300 -0.002 0.000 1.347 39 I CB -1.452 36.547 38.000 -0.001 0.000 1.044 39 I HN 0.322 nan 8.210 nan 0.000 0.408 40 D N 0.359 120.759 120.400 -0.001 0.000 2.144 40 D HA -0.173 4.470 4.640 0.005 0.000 0.199 40 D C 2.373 178.672 176.300 -0.001 0.000 0.984 40 D CA 1.178 55.177 54.000 -0.001 0.000 0.834 40 D CB -0.081 40.720 40.800 0.001 0.000 0.955 40 D HN 0.333 nan 8.370 nan 0.000 0.465 41 M N -0.010 119.590 119.600 -0.000 0.000 2.175 41 M HA -0.086 4.397 4.480 0.005 0.000 0.264 41 M C 2.294 178.592 176.300 -0.004 0.000 1.063 41 M CA 0.990 56.290 55.300 0.000 0.000 1.119 41 M CB -0.089 32.513 32.600 0.004 0.000 1.377 41 M HN -0.023 nan 8.290 nan 0.000 0.415 42 I N -0.560 120.006 120.570 -0.007 0.000 2.252 42 I HA -0.268 3.905 4.170 0.005 0.000 0.245 42 I C 2.671 178.780 176.117 -0.012 0.000 1.102 42 I CA 1.115 62.408 61.300 -0.013 0.000 1.385 42 I CB -0.474 37.518 38.000 -0.015 0.000 1.064 42 I HN 0.283 nan 8.210 nan 0.000 0.414 43 R N 1.130 121.625 120.500 -0.008 0.000 2.083 43 R HA -0.242 4.101 4.340 0.005 0.000 0.237 43 R C 2.225 178.521 176.300 -0.007 0.000 1.137 43 R CA 1.969 58.065 56.100 -0.007 0.000 0.951 43 R CB -0.189 30.108 30.300 -0.005 0.000 0.851 43 R HN 0.367 nan 8.270 nan 0.000 0.434 44 E N -0.058 120.139 120.200 -0.006 0.000 2.152 44 E HA -0.022 4.331 4.350 0.005 0.000 0.192 44 E C -0.262 176.334 176.600 -0.007 0.000 0.983 44 E CA 0.502 56.899 56.400 -0.005 0.000 0.818 44 E CB 0.059 29.758 29.700 -0.001 0.000 0.758 44 E HN 0.421 nan 8.360 nan 0.000 0.467 45 A N 0.960 123.774 122.820 -0.009 0.000 2.401 45 A HA 0.113 4.436 4.320 0.005 0.000 0.259 45 A C 0.404 177.977 177.584 -0.019 0.000 1.103 45 A CA -0.393 51.636 52.037 -0.013 0.000 0.789 45 A CB 0.433 19.424 19.000 -0.016 0.000 1.035 45 A HN 0.256 nan 8.150 nan 0.000 0.491 46 N N 0.292 118.980 118.700 -0.021 0.000 2.439 46 N HA 0.012 4.755 4.740 0.005 0.000 0.176 46 N C 0.201 175.689 175.510 -0.036 0.000 1.029 46 N CA 1.139 54.174 53.050 -0.025 0.000 0.886 46 N CB 0.154 38.628 38.487 -0.021 0.000 1.057 46 N HN 0.717 nan 8.380 nan 0.000 0.437 47 S N 0.719 116.395 115.700 -0.041 0.000 2.456 47 S HA 0.675 5.148 4.470 0.005 0.000 0.316 47 S C -0.321 174.241 174.600 -0.063 0.000 1.089 47 S CA -0.747 57.418 58.200 -0.058 0.000 1.101 47 S CB 1.278 64.439 63.200 -0.065 0.000 0.995 47 S HN 0.047 nan 8.310 nan 0.000 0.468 48 I N 3.739 124.258 120.570 -0.084 0.000 2.466 48 I HA 0.425 4.598 4.170 0.005 0.000 0.289 48 I C -0.899 175.137 176.117 -0.136 0.000 1.026 48 I CA -0.892 60.353 61.300 -0.093 0.000 1.078 48 I CB 1.664 39.605 38.000 -0.097 0.000 1.249 48 I HN 0.500 nan 8.210 nan 0.000 0.429 49 I N 6.820 127.326 120.570 -0.107 0.000 2.412 49 I HA 0.467 4.640 4.170 0.005 0.000 0.296 49 I C -0.105 175.955 176.117 -0.095 0.000 0.987 49 I CA -0.613 60.613 61.300 -0.124 0.000 1.180 49 I CB 1.759 39.693 38.000 -0.110 0.000 1.340 49 I HN 0.418 nan 8.210 nan 0.000 0.455 50 I N 5.018 125.465 120.570 -0.206 0.000 2.362 50 I HA 0.230 4.403 4.170 0.005 0.000 0.289 50 I C 0.092 176.230 176.117 0.035 0.000 0.994 50 I CA -0.413 60.780 61.300 -0.179 0.000 1.158 50 I CB 1.874 39.548 38.000 -0.544 0.000 1.315 50 I HN 0.574 nan 8.210 nan 0.000 0.451 51 T N 3.988 118.611 114.554 0.115 0.000 3.029 51 T HA 0.470 4.823 4.350 0.005 0.000 0.346 51 T C -2.552 172.243 174.700 0.159 0.000 1.211 51 T CA -2.088 60.116 62.100 0.172 0.000 1.009 51 T CB 0.546 69.516 68.868 0.170 0.000 1.084 51 T HN 0.215 nan 8.240 nan 0.000 0.536 52 P HA 0.622 nan 4.420 nan 0.000 0.284 52 P C 0.159 177.528 177.300 0.115 0.000 1.258 52 P CA -0.037 63.154 63.100 0.151 0.000 0.824 52 P CB 1.804 33.608 31.700 0.174 0.000 1.038 53 G N 0.132 108.987 108.800 0.091 0.000 3.021 53 G HA2 0.176 4.139 3.960 0.005 0.000 0.290 53 G HA3 0.176 4.139 3.960 0.005 0.000 0.290 53 G C -0.270 174.692 174.900 0.103 0.000 1.291 53 G CA -0.456 44.704 45.100 0.100 0.000 0.834 53 G HN 0.369 nan 8.290 nan 0.000 0.564 54 Y N 0.921 121.231 120.300 0.017 0.000 2.193 54 Y HA -0.087 4.466 4.550 0.005 0.000 0.285 54 Y C 2.544 178.457 175.900 0.022 0.000 1.166 54 Y CA 2.737 60.846 58.100 0.014 0.000 1.181 54 Y CB -0.463 38.007 38.460 0.016 0.000 0.976 54 Y HN 0.440 nan 8.280 nan 0.000 0.520 55 G N 0.376 109.120 108.800 -0.093 0.000 2.442 55 G HA2 -0.314 3.649 3.960 0.005 0.000 0.219 55 G HA3 -0.314 3.649 3.960 0.005 0.000 0.219 55 G C 1.696 176.498 174.900 -0.163 0.000 1.141 55 G CA 1.078 46.079 45.100 -0.164 0.000 0.763 55 G HN 0.515 nan 8.290 nan 0.000 0.554 56 L N 0.310 121.477 121.223 -0.092 0.000 2.046 56 L HA -0.077 4.266 4.340 0.005 0.000 0.208 56 L C 2.874 179.678 176.870 -0.110 0.000 1.077 56 L CA 1.787 56.586 54.840 -0.068 0.000 0.747 56 L CB -0.410 41.637 42.059 -0.019 0.000 0.896 56 L HN 0.276 nan 8.230 nan 0.000 0.432 57 C N -0.362 118.848 119.300 -0.150 0.000 2.432 57 C HA -0.080 4.383 4.460 0.005 0.000 0.277 57 C C 3.033 177.906 174.990 -0.195 0.000 1.249 57 C CA 0.573 59.502 59.018 -0.147 0.000 1.725 57 C CB -1.692 25.986 27.740 -0.102 0.000 2.028 57 C HN 0.710 nan 8.230 nan 0.000 0.477 58 A N 0.450 123.037 122.820 -0.389 0.000 1.933 58 A HA 0.137 4.460 4.320 0.005 0.000 0.218 58 A C 2.216 179.703 177.584 -0.162 0.000 1.175 58 A CA 1.954 53.785 52.037 -0.343 0.000 0.628 58 A CB -0.664 17.985 19.000 -0.585 0.000 0.814 58 A HN 0.623 nan 8.150 nan 0.000 0.444 59 A N -1.395 121.342 122.820 -0.138 0.000 2.251 59 A HA 0.314 4.637 4.320 0.005 0.000 0.209 59 A C 0.932 178.502 177.584 -0.023 0.000 1.187 59 A CA 0.698 52.696 52.037 -0.065 0.000 0.823 59 A CB -0.377 18.590 19.000 -0.056 0.000 0.846 59 A HN 0.485 nan 8.150 nan 0.000 0.486 60 K N -1.992 118.395 120.400 -0.021 0.000 3.125 60 K HA -0.221 4.102 4.320 0.005 0.000 0.268 60 K C 0.624 177.269 176.600 0.075 0.000 1.078 60 K CA 0.372 56.687 56.287 0.046 0.000 0.775 60 K CB -2.032 30.521 32.500 0.088 0.000 1.253 60 K HN 0.635 nan 8.250 nan 0.000 0.486 61 A N 0.330 123.157 122.820 0.013 0.000 2.278 61 A HA -0.017 4.306 4.320 0.005 0.000 0.212 61 A C 1.774 179.352 177.584 -0.011 0.000 1.213 61 A CA 0.455 52.506 52.037 0.022 0.000 0.840 61 A CB 0.013 19.017 19.000 0.006 0.000 0.866 61 A HN 0.430 nan 8.150 nan 0.000 0.489 62 Q N -0.826 118.907 119.800 -0.110 0.000 2.096 62 Q HA -0.209 4.134 4.340 0.005 0.000 0.204 62 Q C 1.303 177.132 176.000 -0.286 0.000 0.982 62 Q CA 2.306 57.931 55.803 -0.297 0.000 0.850 62 Q CB -0.602 27.783 28.738 -0.588 0.000 0.901 62 Q HN 0.843 nan 8.270 nan 0.000 0.422 63 Y N 0.162 120.450 120.300 -0.020 0.000 2.184 63 Y HA -0.068 4.485 4.550 0.005 0.000 0.290 63 Y C -0.548 175.353 175.900 0.002 0.000 1.129 63 Y CA 0.742 58.834 58.100 -0.014 0.000 1.144 63 Y CB -1.623 36.827 38.460 -0.016 0.000 0.995 63 Y HN 0.181 nan 8.280 nan 0.000 0.513 64 P HA -0.171 nan 4.420 nan 0.000 0.218 64 P C 1.691 179.034 177.300 0.072 0.000 1.149 64 P CA 1.397 64.552 63.100 0.092 0.000 0.817 64 P CB 0.158 31.901 31.700 0.072 0.000 0.785 65 I N 0.076 120.688 120.570 0.070 0.000 2.353 65 I HA -0.116 4.057 4.170 0.005 0.000 0.248 65 I C 2.221 178.416 176.117 0.129 0.000 1.119 65 I CA 1.130 62.489 61.300 0.097 0.000 1.417 65 I CB -1.163 36.915 38.000 0.129 0.000 1.078 65 I HN -0.123 nan 8.210 nan 0.000 0.421 66 A N 0.393 123.261 122.820 0.079 0.000 1.933 66 A HA -0.218 4.105 4.320 0.005 0.000 0.218 66 A C 1.876 179.502 177.584 0.071 0.000 1.175 66 A CA 1.955 54.031 52.037 0.064 0.000 0.628 66 A CB -0.547 18.439 19.000 -0.023 0.000 0.814 66 A HN 0.389 nan 8.150 nan 0.000 0.444 67 D N -0.519 119.920 120.400 0.065 0.000 2.123 67 D HA -0.090 4.553 4.640 0.005 0.000 0.200 67 D C 1.818 178.145 176.300 0.045 0.000 0.976 67 D CA 1.000 55.032 54.000 0.053 0.000 0.831 67 D CB -0.450 40.382 40.800 0.053 0.000 0.974 67 D HN 0.335 nan 8.370 nan 0.000 0.469 68 L N 0.592 121.843 121.223 0.047 0.000 2.012 68 L HA -0.163 4.180 4.340 0.005 0.000 0.210 68 L C 2.174 179.058 176.870 0.023 0.000 1.073 68 L CA 1.310 56.168 54.840 0.031 0.000 0.748 68 L CB -0.330 41.746 42.059 0.028 0.000 0.891 68 L HN -0.110 nan 8.230 nan 0.000 0.431 69 V N -0.251 119.689 119.914 0.044 0.000 2.295 69 V HA -0.329 3.794 4.120 0.005 0.000 0.246 69 V C 2.627 178.740 176.094 0.031 0.000 1.049 69 V CA 2.168 64.488 62.300 0.033 0.000 1.024 69 V CB -0.708 31.185 31.823 0.117 0.000 0.648 69 V HN 0.512 nan 8.190 nan 0.000 0.447 70 K N -0.417 120.009 120.400 0.043 0.000 2.032 70 K HA -0.203 4.120 4.320 0.005 0.000 0.209 70 K C 2.239 178.850 176.600 0.019 0.000 1.048 70 K CA 1.937 58.243 56.287 0.032 0.000 0.927 70 K CB -0.202 32.318 32.500 0.033 0.000 0.712 70 K HN 0.363 nan 8.250 nan 0.000 0.441 71 M N 0.615 120.225 119.600 0.017 0.000 2.117 71 M HA -0.184 4.299 4.480 0.005 0.000 0.262 71 M C 2.155 178.457 176.300 0.003 0.000 1.065 71 M CA 1.505 56.811 55.300 0.010 0.000 1.114 71 M CB -0.257 32.349 32.600 0.010 0.000 1.361 71 M HN 0.169 nan 8.290 nan 0.000 0.408 72 L N -0.770 120.452 121.223 -0.002 0.000 2.093 72 L HA -0.162 4.181 4.340 0.005 0.000 0.208 72 L C 2.458 179.320 176.870 -0.013 0.000 1.085 72 L CA 1.143 55.976 54.840 -0.012 0.000 0.755 72 L CB -0.989 41.055 42.059 -0.024 0.000 0.904 72 L HN 0.324 nan 8.230 nan 0.000 0.435 73 T N -0.800 113.749 114.554 -0.008 0.000 2.777 73 T HA -0.179 4.174 4.350 0.005 0.000 0.266 73 T C 1.698 176.397 174.700 -0.002 0.000 1.040 73 T CA 1.254 63.351 62.100 -0.006 0.000 1.141 73 T CB -0.165 68.706 68.868 0.004 0.000 0.868 73 T HN 0.387 nan 8.240 nan 0.000 0.444 74 E N 1.129 121.330 120.200 0.002 0.000 2.153 74 E HA -0.133 4.220 4.350 0.005 0.000 0.194 74 E C 2.236 178.835 176.600 -0.001 0.000 0.988 74 E CA 0.812 57.213 56.400 0.002 0.000 0.811 74 E CB -0.116 29.587 29.700 0.005 0.000 0.746 74 E HN 0.562 nan 8.360 nan 0.000 0.466 75 Q N -0.855 118.943 119.800 -0.003 0.000 2.472 75 Q HA 0.013 4.356 4.340 0.005 0.000 0.208 75 Q C 0.973 176.969 176.000 -0.007 0.000 0.958 75 Q CA 0.535 56.335 55.803 -0.005 0.000 0.932 75 Q CB 0.624 29.358 28.738 -0.006 0.000 1.007 75 Q HN 0.424 nan 8.270 nan 0.000 0.508 76 G N 1.121 109.916 108.800 -0.008 0.000 2.159 76 G HA2 -0.236 3.727 3.960 0.005 0.000 0.227 76 G HA3 -0.236 3.727 3.960 0.005 0.000 0.227 76 G C -0.212 174.679 174.900 -0.016 0.000 0.986 76 G CA -0.378 44.716 45.100 -0.010 0.000 0.651 76 G HN 0.177 nan 8.290 nan 0.000 0.523 77 K N 0.565 120.953 120.400 -0.019 0.000 2.249 77 K HA 0.366 4.689 4.320 0.005 0.000 0.280 77 K C 0.375 176.954 176.600 -0.035 0.000 1.033 77 K CA -0.471 55.799 56.287 -0.028 0.000 0.946 77 K CB 1.184 33.665 32.500 -0.032 0.000 1.005 77 K HN 0.132 nan 8.250 nan 0.000 0.469 78 K N 3.446 123.821 120.400 -0.043 0.000 2.220 78 K HA 0.112 4.435 4.320 0.005 0.000 0.283 78 K C -1.114 175.441 176.600 -0.075 0.000 1.098 78 K CA -0.267 55.989 56.287 -0.052 0.000 0.928 78 K CB 0.250 32.718 32.500 -0.054 0.000 1.214 78 K HN 0.280 nan 8.250 nan 0.000 0.442 79 V N 5.747 125.614 119.914 -0.078 0.000 2.384 79 V HA 0.459 4.582 4.120 0.005 0.000 0.287 79 V C -0.155 175.859 176.094 -0.133 0.000 1.020 79 V CA -0.799 61.425 62.300 -0.126 0.000 0.850 79 V CB 1.340 33.087 31.823 -0.127 0.000 0.987 79 V HN 0.748 nan 8.190 nan 0.000 0.436 80 R N 3.163 123.548 120.500 -0.193 0.000 2.837 80 R HA 0.665 5.008 4.340 0.005 0.000 0.271 80 R C -1.647 174.504 176.300 -0.248 0.000 0.993 80 R CA -0.720 55.300 56.100 -0.132 0.000 0.931 80 R CB 2.468 32.713 30.300 -0.091 0.000 1.206 80 R HN 0.499 nan 8.270 nan 0.000 0.474 81 F N -0.031 119.892 119.950 -0.044 0.000 2.420 81 F HA 0.446 4.980 4.527 0.010 0.000 0.342 81 F C 0.976 176.765 175.800 -0.019 0.000 1.113 81 F CA -0.387 57.598 58.000 -0.024 0.000 1.059 81 F CB 2.045 41.027 39.000 -0.029 0.000 1.128 81 F HN 0.561 nan 8.300 nan 0.000 0.475 82 G N 5.065 113.967 108.800 0.170 0.000 2.468 82 G HA2 0.604 4.567 3.960 0.005 0.000 0.320 82 G HA3 0.604 4.567 3.960 0.005 0.000 0.320 82 G C -0.832 174.182 174.900 0.190 0.000 1.137 82 G CA -0.431 44.756 45.100 0.144 0.000 0.984 82 G HN 0.577 nan 8.290 nan 0.000 0.462 83 I N 2.997 123.657 120.570 0.149 0.000 2.339 83 I HA 0.201 4.374 4.170 0.005 0.000 0.290 83 I C 0.149 176.349 176.117 0.138 0.000 0.994 83 I CA -0.950 60.436 61.300 0.144 0.000 1.191 83 I CB 1.456 39.513 38.000 0.095 0.000 1.343 83 I HN 0.435 nan 8.210 nan 0.000 0.458 84 H N 8.517 127.636 119.070 0.081 0.000 2.732 84 H HA 0.132 4.691 4.556 0.004 0.000 0.351 84 H C -1.779 173.577 175.328 0.047 0.000 1.090 84 H CA -1.227 54.861 56.048 0.067 0.000 1.431 84 H CB 1.819 31.620 29.762 0.067 0.000 1.447 84 H HN 0.351 nan 8.280 nan 0.000 0.582 85 P HA -0.185 nan 4.420 nan 0.000 0.217 85 P C 0.913 178.310 177.300 0.162 0.000 1.151 85 P CA 1.670 64.796 63.100 0.043 0.000 0.849 85 P CB 0.172 31.840 31.700 -0.054 0.000 0.787 86 V N -5.505 114.630 119.914 0.369 0.000 3.006 86 V HA 0.638 4.761 4.120 0.005 0.000 0.357 86 V C 0.499 176.637 176.094 0.074 0.000 1.377 86 V CA -0.885 61.513 62.300 0.164 0.000 1.198 86 V CB -0.773 31.107 31.823 0.095 0.000 1.216 86 V HN -0.037 nan 8.190 nan 0.000 0.520 87 A N 0.850 123.747 122.820 0.127 0.000 2.462 87 A HA 0.675 4.998 4.320 0.005 0.000 0.243 87 A C 1.305 178.922 177.584 0.055 0.000 1.076 87 A CA 0.999 53.078 52.037 0.071 0.000 0.773 87 A CB -0.462 18.610 19.000 0.120 0.000 1.010 87 A HN 2.217 nan 8.150 nan 0.000 0.493 88 G N 1.452 110.298 108.800 0.077 0.000 2.553 88 G HA2 -0.188 3.776 3.960 0.005 0.000 0.242 88 G HA3 -0.188 3.776 3.960 0.005 0.000 0.242 88 G C 0.495 175.399 174.900 0.007 0.000 1.277 88 G CA 0.269 45.446 45.100 0.129 0.000 0.910 88 G HN 0.863 nan 8.290 nan 0.000 0.576 89 R N -0.668 119.838 120.500 0.010 0.000 2.446 89 R HA 0.391 4.734 4.340 0.005 0.000 0.254 89 R C 0.871 177.124 176.300 -0.078 0.000 0.918 89 R CA 0.452 56.479 56.100 -0.122 0.000 1.069 89 R CB 0.444 30.664 30.300 -0.134 0.000 1.194 89 R HN 0.563 nan 8.270 nan 0.000 0.534 90 M N 0.574 120.161 119.600 -0.021 0.000 2.572 90 M HA 0.396 4.880 4.480 0.005 0.000 0.299 90 M C -2.521 173.778 176.300 -0.002 0.000 1.205 90 M CA -2.085 53.207 55.300 -0.013 0.000 0.876 90 M CB 2.750 35.353 32.600 0.005 0.000 1.728 90 M HN -0.332 nan 8.290 nan 0.000 0.458 91 P HA 0.111 nan 4.420 nan 0.000 0.261 91 P C 0.552 177.860 177.300 0.013 0.000 1.203 91 P CA 0.909 64.014 63.100 0.008 0.000 0.767 91 P CB 0.123 31.826 31.700 0.006 0.000 0.785 92 G N 2.972 111.783 108.800 0.019 0.000 2.179 92 G HA2 -0.359 3.604 3.960 0.005 0.000 0.257 92 G HA3 -0.359 3.604 3.960 0.005 0.000 0.257 92 G C 1.018 175.923 174.900 0.008 0.000 1.010 92 G CA 0.506 45.617 45.100 0.017 0.000 0.736 92 G HN 0.576 nan 8.290 nan 0.000 0.513 93 Q N -0.973 118.833 119.800 0.011 0.000 2.061 93 Q HA -0.063 4.280 4.340 0.005 0.000 0.204 93 Q C 2.509 178.498 176.000 -0.019 0.000 0.984 93 Q CA 1.386 57.192 55.803 0.005 0.000 0.846 93 Q CB -0.165 28.588 28.738 0.026 0.000 0.902 93 Q HN 0.492 nan 8.270 nan 0.000 0.421 94 L N 1.041 122.254 121.223 -0.017 0.000 2.093 94 L HA -0.132 4.211 4.340 0.005 0.000 0.208 94 L C 1.845 178.648 176.870 -0.112 0.000 1.085 94 L CA 1.645 56.452 54.840 -0.056 0.000 0.755 94 L CB -1.494 40.555 42.059 -0.017 0.000 0.904 94 L HN 0.333 nan 8.230 nan 0.000 0.435 95 N N -0.576 118.080 118.700 -0.073 0.000 2.104 95 N HA -0.163 4.580 4.740 0.005 0.000 0.190 95 N C 1.910 177.353 175.510 -0.112 0.000 1.024 95 N CA 1.179 54.176 53.050 -0.089 0.000 0.853 95 N CB -0.355 38.127 38.487 -0.010 0.000 1.008 95 N HN 0.071 nan 8.380 nan 0.000 0.424 96 V N 0.869 120.743 119.914 -0.067 0.000 2.307 96 V HA -0.119 4.004 4.120 0.005 0.000 0.245 96 V C 2.137 178.163 176.094 -0.113 0.000 1.045 96 V CA 1.282 63.549 62.300 -0.056 0.000 1.024 96 V CB -0.580 31.232 31.823 -0.018 0.000 0.651 96 V HN 0.294 nan 8.190 nan 0.000 0.449 97 L N -0.761 120.382 121.223 -0.134 0.000 2.093 97 L HA -0.144 4.199 4.340 0.005 0.000 0.208 97 L C 2.387 179.075 176.870 -0.304 0.000 1.085 97 L CA 1.340 56.067 54.840 -0.189 0.000 0.755 97 L CB -0.477 41.486 42.059 -0.160 0.000 0.904 97 L HN 0.319 nan 8.230 nan 0.000 0.435 98 L N -0.408 120.616 121.223 -0.331 0.000 2.056 98 L HA -0.145 4.199 4.340 0.005 0.000 0.207 98 L C 2.891 179.510 176.870 -0.419 0.000 1.078 98 L CA 1.090 55.662 54.840 -0.447 0.000 0.749 98 L CB -0.664 41.031 42.059 -0.607 0.000 0.901 98 L HN 0.209 nan 8.230 nan 0.000 0.433 99 A N -0.239 122.341 122.820 -0.401 0.000 1.933 99 A HA -0.263 4.060 4.320 0.005 0.000 0.218 99 A C 2.257 179.708 177.584 -0.222 0.000 1.175 99 A CA 1.874 53.658 52.037 -0.422 0.000 0.628 99 A CB -0.503 18.235 19.000 -0.438 0.000 0.814 99 A HN 0.481 nan 8.150 nan 0.000 0.444 100 E N -0.189 119.909 120.200 -0.170 0.000 2.150 100 E HA -0.075 4.278 4.350 0.005 0.000 0.193 100 E C 1.918 178.464 176.600 -0.090 0.000 0.985 100 E CA 0.846 57.196 56.400 -0.083 0.000 0.814 100 E CB -0.207 29.461 29.700 -0.053 0.000 0.752 100 E HN 0.544 nan 8.360 nan 0.000 0.466 101 A N -0.070 122.578 122.820 -0.287 0.000 2.168 101 A HA 0.144 4.467 4.320 0.005 0.000 0.215 101 A C 1.752 179.273 177.584 -0.105 0.000 1.152 101 A CA 1.149 52.983 52.037 -0.340 0.000 0.716 101 A CB -0.299 18.332 19.000 -0.614 0.000 0.794 101 A HN 0.495 nan 8.150 nan 0.000 0.465 102 G N -2.046 106.679 108.800 -0.125 0.000 2.154 102 G HA2 -0.148 3.815 3.960 0.005 0.000 0.186 102 G HA3 -0.148 3.815 3.960 0.005 0.000 0.186 102 G C 0.074 174.907 174.900 -0.112 0.000 1.000 102 G CA -0.091 44.963 45.100 -0.076 0.000 0.664 102 G HN 0.721 nan 8.290 nan 0.000 0.513 103 V N 2.278 122.069 119.914 -0.205 0.000 2.485 103 V HA 0.313 4.436 4.120 0.005 0.000 0.287 103 V C -1.179 174.766 176.094 -0.247 0.000 1.022 103 V CA -0.817 61.355 62.300 -0.214 0.000 1.067 103 V CB 0.848 32.435 31.823 -0.393 0.000 0.967 103 V HN 0.191 nan 8.190 nan 0.000 0.479 104 P HA 0.084 nan 4.420 nan 0.000 0.266 104 P C 0.065 177.322 177.300 -0.073 0.000 1.195 104 P CA 0.090 63.161 63.100 -0.049 0.000 0.768 104 P CB 0.316 32.033 31.700 0.028 0.000 0.838 105 Y N 1.410 121.701 120.300 -0.014 0.000 2.293 105 Y HA -0.212 4.342 4.550 0.006 0.000 0.291 105 Y C 2.157 178.058 175.900 0.002 0.000 1.137 105 Y CA 1.712 59.802 58.100 -0.017 0.000 1.202 105 Y CB -0.613 37.836 38.460 -0.018 0.000 0.990 105 Y HN 0.422 nan 8.280 nan 0.000 0.537 106 D N 0.700 121.193 120.400 0.155 0.000 2.264 106 D HA -0.174 4.469 4.640 0.005 0.000 0.208 106 D C 1.339 177.682 176.300 0.072 0.000 0.966 106 D CA 1.343 55.400 54.000 0.095 0.000 0.864 106 D CB -0.930 39.911 40.800 0.070 0.000 0.933 106 D HN 0.634 nan 8.370 nan 0.000 0.499 107 I N -2.452 118.166 120.570 0.081 0.000 3.928 107 I HA 0.232 4.405 4.170 0.005 0.000 0.335 107 I C -0.353 175.854 176.117 0.150 0.000 1.325 107 I CA -0.516 60.842 61.300 0.096 0.000 1.107 107 I CB 0.553 38.619 38.000 0.111 0.000 1.014 107 I HN -0.301 nan 8.210 nan 0.000 0.400 108 V N 3.478 123.454 119.914 0.102 0.000 2.304 108 V HA 0.418 4.541 4.120 0.005 0.000 0.269 108 V C -0.263 175.877 176.094 0.076 0.000 1.036 108 V CA -0.278 62.073 62.300 0.086 0.000 0.840 108 V CB 0.929 32.724 31.823 -0.045 0.000 1.036 108 V HN 0.183 nan 8.190 nan 0.000 0.466 109 L N 4.840 126.110 121.223 0.078 0.000 2.346 109 L HA 0.534 4.877 4.340 0.005 0.000 0.274 109 L C 0.452 177.349 176.870 0.046 0.000 1.007 109 L CA -0.378 54.490 54.840 0.046 0.000 0.818 109 L CB 1.916 43.981 42.059 0.010 0.000 1.284 109 L HN 0.761 nan 8.230 nan 0.000 0.424 110 E N 2.490 122.710 120.200 0.035 0.000 2.374 110 E HA 0.114 4.467 4.350 0.005 0.000 0.260 110 E C 1.016 177.629 176.600 0.022 0.000 1.101 110 E CA -0.502 55.914 56.400 0.028 0.000 0.907 110 E CB 0.864 30.573 29.700 0.014 0.000 1.014 110 E HN 0.709 nan 8.360 nan 0.000 0.427 111 M N 1.463 121.070 119.600 0.012 0.000 2.110 111 M HA -0.260 4.223 4.480 0.005 0.000 0.257 111 M C 0.826 177.144 176.300 0.030 0.000 1.071 111 M CA 2.293 57.606 55.300 0.023 0.000 1.096 111 M CB -0.277 32.281 32.600 -0.069 0.000 1.300 111 M HN 0.601 nan 8.290 nan 0.000 0.411 112 D N 0.216 120.621 120.400 0.008 0.000 2.265 112 D HA -0.189 4.454 4.640 0.005 0.000 0.208 112 D C 1.678 178.019 176.300 0.069 0.000 0.977 112 D CA 1.760 55.778 54.000 0.030 0.000 0.871 112 D CB -0.293 40.510 40.800 0.005 0.000 0.925 112 D HN 0.776 nan 8.370 nan 0.000 0.485 113 E N -0.746 119.490 120.200 0.061 0.000 2.472 113 E HA 0.011 4.364 4.350 0.005 0.000 0.196 113 E C 1.575 178.221 176.600 0.076 0.000 1.033 113 E CA 0.044 56.501 56.400 0.095 0.000 0.886 113 E CB 0.382 30.114 29.700 0.053 0.000 0.944 113 E HN 0.080 nan 8.360 nan 0.000 0.492 114 I N 0.725 121.278 120.570 -0.028 0.000 4.323 114 I HA 0.083 4.256 4.170 0.005 0.000 0.328 114 I C 1.345 177.243 176.117 -0.366 0.000 1.310 114 I CA 0.143 61.299 61.300 -0.239 0.000 1.186 114 I CB 0.121 37.997 38.000 -0.206 0.000 1.130 114 I HN 0.070 nan 8.210 nan 0.000 0.411 115 N N 1.643 120.303 118.700 -0.067 0.000 2.149 115 N HA -0.227 4.516 4.740 0.005 0.000 0.188 115 N C 1.885 177.433 175.510 0.062 0.000 1.019 115 N CA 1.606 54.727 53.050 0.119 0.000 0.857 115 N CB -0.300 38.291 38.487 0.174 0.000 0.997 115 N HN 0.505 nan 8.380 nan 0.000 0.426 116 H N -1.768 117.290 119.070 -0.020 0.000 2.545 116 H HA 0.034 4.594 4.556 0.007 0.000 0.282 116 H C 0.208 175.499 175.328 -0.061 0.000 1.020 116 H CA 0.840 56.873 56.048 -0.024 0.000 1.243 116 H CB -0.099 29.646 29.762 -0.027 0.000 1.377 116 H HN 0.112 nan 8.280 nan 0.000 0.581 117 D N 0.324 120.378 120.400 -0.577 0.000 2.348 117 D HA 0.041 4.684 4.640 0.005 0.000 0.211 117 D C 1.667 177.778 176.300 -0.315 0.000 0.998 117 D CA 0.070 53.787 54.000 -0.471 0.000 0.873 117 D CB -0.467 39.981 40.800 -0.586 0.000 0.925 117 D HN 0.308 nan 8.370 nan 0.000 0.524 118 F N 0.915 120.753 119.950 -0.187 0.000 2.126 118 F HA -0.108 4.419 4.527 0.001 0.000 0.299 118 F C -0.508 175.209 175.800 -0.139 0.000 1.096 118 F CA 0.893 58.790 58.000 -0.172 0.000 1.255 118 F CB -1.304 37.557 39.000 -0.232 0.000 0.997 118 F HN 0.088 nan 8.300 nan 0.000 0.479 119 P HA -0.142 nan 4.420 nan 0.000 0.221 119 P C 0.502 177.804 177.300 0.004 0.000 1.145 119 P CA 1.528 64.639 63.100 0.018 0.000 0.795 119 P CB 0.005 31.713 31.700 0.013 0.000 0.775 120 D N -1.964 118.422 120.400 -0.023 0.000 2.363 120 D HA 0.070 4.713 4.640 0.005 0.000 0.214 120 D C 0.058 176.331 176.300 -0.046 0.000 1.093 120 D CA 0.530 54.509 54.000 -0.034 0.000 0.837 120 D CB 0.191 40.962 40.800 -0.049 0.000 0.948 120 D HN 0.130 nan 8.370 nan 0.000 0.507 121 T N 0.727 115.260 114.554 -0.035 0.000 2.829 121 T HA 0.129 4.482 4.350 0.005 0.000 0.282 121 T C 0.797 175.497 174.700 0.000 0.000 0.990 121 T CA -0.670 61.408 62.100 -0.036 0.000 1.028 121 T CB 2.323 71.161 68.868 -0.049 0.000 0.951 121 T HN -0.171 nan 8.240 nan 0.000 0.460 122 D N 1.114 121.508 120.400 -0.010 0.000 2.103 122 D HA 0.056 4.699 4.640 0.005 0.000 0.199 122 D C 0.336 176.643 176.300 0.011 0.000 0.978 122 D CA 0.893 54.893 54.000 -0.000 0.000 0.829 122 D CB 0.170 40.964 40.800 -0.010 0.000 0.981 122 D HN 0.219 nan 8.370 nan 0.000 0.464 123 L N 0.235 121.461 121.223 0.006 0.000 2.431 123 L HA 0.411 4.754 4.340 0.005 0.000 0.266 123 L C -1.479 175.406 176.870 0.026 0.000 0.978 123 L CA -0.770 54.079 54.840 0.014 0.000 0.822 123 L CB 2.426 44.483 42.059 -0.003 0.000 1.310 123 L HN -0.310 nan 8.230 nan 0.000 0.409 124 V N 5.893 125.837 119.914 0.050 0.000 2.448 124 V HA 0.469 4.592 4.120 0.005 0.000 0.295 124 V C -0.298 175.820 176.094 0.041 0.000 1.025 124 V CA -0.531 61.813 62.300 0.073 0.000 0.859 124 V CB 1.682 33.583 31.823 0.130 0.000 0.988 124 V HN 0.584 nan 8.190 nan 0.000 0.431 125 L N 5.475 126.708 121.223 0.017 0.000 2.264 125 L HA 0.476 4.819 4.340 0.005 0.000 0.287 125 L C -0.396 176.495 176.870 0.035 0.000 1.039 125 L CA -0.585 54.261 54.840 0.011 0.000 0.829 125 L CB 1.466 43.510 42.059 -0.026 0.000 1.211 125 L HN 0.374 nan 8.230 nan 0.000 0.427 126 V N 5.715 125.661 119.914 0.053 0.000 2.353 126 V HA 0.288 4.411 4.120 0.005 0.000 0.264 126 V C 0.291 176.423 176.094 0.063 0.000 1.049 126 V CA -0.021 62.323 62.300 0.073 0.000 0.896 126 V CB 0.788 32.669 31.823 0.095 0.000 1.025 126 V HN 0.512 nan 8.190 nan 0.000 0.475 127 I N 4.292 124.902 120.570 0.067 0.000 2.371 127 I HA 0.527 4.700 4.170 0.005 0.000 0.282 127 I C 1.213 177.363 176.117 0.055 0.000 1.031 127 I CA -0.284 61.048 61.300 0.053 0.000 1.180 127 I CB 1.216 39.250 38.000 0.056 0.000 1.336 127 I HN 0.764 nan 8.210 nan 0.000 0.467 128 G N 4.404 113.230 108.800 0.044 0.000 2.168 128 G HA2 -0.207 3.756 3.960 0.005 0.000 0.257 128 G HA3 -0.207 3.756 3.960 0.005 0.000 0.257 128 G C 0.211 175.163 174.900 0.086 0.000 0.997 128 G CA 0.272 45.399 45.100 0.045 0.000 0.708 128 G HN 0.872 nan 8.290 nan 0.000 0.520 129 A N -0.910 121.969 122.820 0.098 0.000 2.325 129 A HA 0.863 5.186 4.320 0.005 0.000 0.333 129 A C 0.548 178.207 177.584 0.125 0.000 1.155 129 A CA 0.355 52.456 52.037 0.106 0.000 0.814 129 A CB 1.454 20.513 19.000 0.098 0.000 1.206 129 A HN 0.435 nan 8.150 nan 0.000 0.482 130 N N -0.301 118.461 118.700 0.104 0.000 3.132 130 N HA -0.036 4.707 4.740 0.005 0.000 0.292 130 N C 0.490 176.014 175.510 0.023 0.000 0.904 130 N CA 0.643 53.758 53.050 0.109 0.000 1.334 130 N CB -0.148 38.439 38.487 0.167 0.000 1.159 130 N HN 0.481 nan 8.380 nan 0.000 1.241 131 D N 0.457 120.865 120.400 0.013 0.000 2.158 131 D HA -0.113 4.530 4.640 0.005 0.000 0.197 131 D C 1.472 177.718 176.300 -0.089 0.000 0.995 131 D CA 2.145 56.126 54.000 -0.031 0.000 0.846 131 D CB -0.600 40.190 40.800 -0.016 0.000 0.941 131 D HN 0.647 nan 8.370 nan 0.000 0.456 132 T N -1.719 112.750 114.554 -0.142 0.000 3.072 132 T HA -0.024 4.329 4.350 0.005 0.000 0.266 132 T C 1.537 176.238 174.700 0.002 0.000 1.127 132 T CA 0.832 62.773 62.100 -0.265 0.000 1.107 132 T CB -0.139 68.542 68.868 -0.312 0.000 0.910 132 T HN 0.130 nan 8.240 nan 0.000 0.513 133 V N -2.142 117.792 119.914 0.034 0.000 3.078 133 V HA 0.462 4.585 4.120 0.005 0.000 0.344 133 V C -0.027 176.132 176.094 0.108 0.000 1.409 133 V CA -1.120 61.239 62.300 0.099 0.000 1.146 133 V CB -0.569 31.297 31.823 0.072 0.000 1.126 133 V HN 0.217 nan 8.190 nan 0.000 0.513 134 N N 2.234 120.948 118.700 0.024 0.000 2.406 134 N HA 0.170 4.913 4.740 0.005 0.000 0.251 134 N C 1.343 176.772 175.510 -0.136 0.000 1.069 134 N CA 0.900 53.890 53.050 -0.101 0.000 0.947 134 N CB 1.885 40.303 38.487 -0.114 0.000 1.111 134 N HN 0.587 nan 8.380 nan 0.000 0.497 135 S N 2.551 118.002 115.700 -0.414 0.000 2.515 135 S HA -0.058 4.415 4.470 0.005 0.000 0.231 135 S C 1.782 176.130 174.600 -0.419 0.000 0.987 135 S CA 0.527 58.250 58.200 -0.794 0.000 0.936 135 S CB -0.113 62.131 63.200 -1.593 0.000 0.766 135 S HN 0.545 nan 8.310 nan 0.000 0.528 136 A N 1.784 124.440 122.820 -0.274 0.000 2.076 136 A HA 0.265 4.588 4.320 0.005 0.000 0.220 136 A C 2.431 179.954 177.584 -0.101 0.000 1.160 136 A CA 1.391 53.326 52.037 -0.170 0.000 0.653 136 A CB -1.274 17.646 19.000 -0.133 0.000 0.801 136 A HN 0.852 nan 8.150 nan 0.000 0.455 137 A N -1.026 121.752 122.820 -0.071 0.000 2.024 137 A HA -0.188 4.135 4.320 0.005 0.000 0.220 137 A C 2.072 179.660 177.584 0.008 0.000 1.164 137 A CA 1.726 53.758 52.037 -0.007 0.000 0.643 137 A CB -0.292 18.733 19.000 0.042 0.000 0.806 137 A HN 0.692 nan 8.150 nan 0.000 0.451 138 Q N -1.802 117.990 119.800 -0.015 0.000 2.442 138 Q HA 0.042 4.385 4.340 0.005 0.000 0.228 138 Q C 1.534 177.515 176.000 -0.031 0.000 0.902 138 Q CA 0.693 56.504 55.803 0.014 0.000 0.933 138 Q CB 0.238 29.031 28.738 0.092 0.000 1.071 138 Q HN 0.741 nan 8.270 nan 0.000 0.562 139 E N 0.676 120.817 120.200 -0.099 0.000 2.385 139 E HA -0.041 4.312 4.350 0.005 0.000 0.194 139 E C -0.287 176.268 176.600 -0.075 0.000 1.013 139 E CA 0.295 56.633 56.400 -0.104 0.000 0.866 139 E CB 0.425 30.017 29.700 -0.179 0.000 0.832 139 E HN 0.025 nan 8.360 nan 0.000 0.500 140 D N 0.082 120.441 120.400 -0.067 0.000 2.462 140 D HA 0.093 4.736 4.640 0.005 0.000 0.245 140 D C -1.889 174.393 176.300 -0.031 0.000 1.122 140 D CA -2.504 51.466 54.000 -0.050 0.000 0.864 140 D CB 1.456 42.221 40.800 -0.058 0.000 1.098 140 D HN -0.207 nan 8.370 nan 0.000 0.541 141 P HA -0.014 nan 4.420 nan 0.000 0.229 141 P C 0.247 177.541 177.300 -0.010 0.000 1.160 141 P CA 0.695 63.788 63.100 -0.011 0.000 0.777 141 P CB 0.408 32.102 31.700 -0.008 0.000 0.814 142 N N -0.802 117.889 118.700 -0.015 0.000 2.353 142 N HA 0.007 4.750 4.740 0.005 0.000 0.185 142 N C 0.755 176.256 175.510 -0.015 0.000 1.098 142 N CA -0.176 52.866 53.050 -0.014 0.000 0.872 142 N CB 0.016 38.493 38.487 -0.015 0.000 0.970 142 N HN 0.005 nan 8.380 nan 0.000 0.467 143 S N 0.889 116.577 115.700 -0.019 0.000 2.566 143 S HA 0.044 4.517 4.470 0.005 0.000 0.280 143 S C 1.470 176.063 174.600 -0.011 0.000 1.343 143 S CA -0.498 57.690 58.200 -0.020 0.000 1.036 143 S CB 0.397 63.580 63.200 -0.029 0.000 0.866 143 S HN 0.295 nan 8.310 nan 0.000 0.526 144 I N 2.997 123.561 120.570 -0.010 0.000 2.830 144 I HA 0.033 4.206 4.170 0.005 0.000 0.263 144 I C 1.416 177.538 176.117 0.007 0.000 1.230 144 I CA 1.157 62.456 61.300 -0.001 0.000 1.480 144 I CB -0.483 37.515 38.000 -0.003 0.000 1.095 144 I HN 0.711 nan 8.210 nan 0.000 0.455 145 I N -0.683 119.890 120.570 0.004 0.000 3.928 145 I HA 0.498 4.671 4.170 0.005 0.000 0.335 145 I C 1.134 177.262 176.117 0.018 0.000 1.325 145 I CA -0.667 60.642 61.300 0.015 0.000 1.107 145 I CB -0.329 37.677 38.000 0.009 0.000 1.014 145 I HN 0.059 nan 8.210 nan 0.000 0.400 146 A N 1.787 124.613 122.820 0.009 0.000 2.546 146 A HA 0.413 4.736 4.320 0.005 0.000 0.243 146 A C 1.568 179.167 177.584 0.025 0.000 1.063 146 A CA 0.878 52.921 52.037 0.012 0.000 0.757 146 A CB -0.544 18.458 19.000 0.003 0.000 0.991 146 A HN 1.084 nan 8.150 nan 0.000 0.503 147 G N 1.481 110.302 108.800 0.034 0.000 2.253 147 G HA2 -0.256 3.707 3.960 0.005 0.000 0.251 147 G HA3 -0.256 3.707 3.960 0.005 0.000 0.251 147 G C 0.357 175.291 174.900 0.056 0.000 0.998 147 G CA 0.471 45.597 45.100 0.042 0.000 0.621 147 G HN 0.795 nan 8.290 nan 0.000 0.524 148 M N 3.080 122.718 119.600 0.062 0.000 2.219 148 M HA 0.327 4.810 4.480 0.005 0.000 0.353 148 M C -1.760 174.610 176.300 0.117 0.000 1.304 148 M CA -1.308 54.043 55.300 0.085 0.000 1.115 148 M CB 0.434 33.084 32.600 0.084 0.000 1.664 148 M HN 0.059 nan 8.290 nan 0.000 0.459 149 P HA 0.228 nan 4.420 nan 0.000 0.271 149 P C -0.999 176.451 177.300 0.251 0.000 1.216 149 P CA -0.274 62.908 63.100 0.137 0.000 0.776 149 P CB 0.620 32.359 31.700 0.066 0.000 0.881 150 V N 0.365 120.415 119.914 0.225 0.000 3.160 150 V HA 0.498 4.622 4.120 0.005 0.000 0.310 150 V C -0.319 175.877 176.094 0.172 0.000 1.181 150 V CA -1.443 61.027 62.300 0.284 0.000 1.047 150 V CB 1.551 33.527 31.823 0.255 0.000 1.068 150 V HN 0.235 nan 8.190 nan 0.000 0.441 151 L N 1.537 122.858 121.223 0.162 0.000 2.369 151 L HA 0.363 4.706 4.340 0.005 0.000 0.279 151 L C 0.754 177.343 176.870 -0.469 0.000 1.108 151 L CA 0.274 55.088 54.840 -0.043 0.000 0.852 151 L CB 0.396 42.494 42.059 0.064 0.000 1.169 151 L HN 0.753 nan 8.230 nan 0.000 0.452 152 E N 2.991 122.688 120.200 -0.839 0.000 2.515 152 E HA -0.021 4.332 4.350 0.005 0.000 0.315 152 E C 1.387 176.960 176.600 -1.712 0.000 1.523 152 E CA -0.204 55.291 56.400 -1.509 0.000 1.704 152 E CB 0.257 29.313 29.700 -1.074 0.000 1.395 152 E HN 0.693 nan 8.360 nan 0.000 0.490 153 V N -1.578 117.532 119.914 -1.341 0.000 2.594 153 V HA -0.217 3.906 4.120 0.005 0.000 0.253 153 V C 1.850 177.711 176.094 -0.388 0.000 1.069 153 V CA 1.222 62.956 62.300 -0.942 0.000 1.082 153 V CB -0.968 30.617 31.823 -0.398 0.000 0.680 153 V HN 0.706 nan 8.190 nan 0.000 0.469 154 W N 1.243 122.411 121.300 -0.220 0.000 2.465 154 W HA 0.152 4.813 4.660 0.002 0.000 0.268 154 W C 1.872 178.360 176.519 -0.051 0.000 1.242 154 W CA 0.721 58.005 57.345 -0.100 0.000 1.248 154 W CB -0.691 28.719 29.460 -0.084 0.000 1.118 154 W HN 0.070 nan 8.180 nan 0.000 0.587 155 K N 1.144 121.257 120.400 -0.477 0.000 2.442 155 K HA 0.012 4.335 4.320 0.005 0.000 0.198 155 K C 0.852 177.424 176.600 -0.048 0.000 1.042 155 K CA 0.675 56.826 56.287 -0.225 0.000 0.958 155 K CB -0.133 32.171 32.500 -0.327 0.000 0.766 155 K HN 0.034 nan 8.250 nan 0.000 0.474 156 S N 0.628 116.316 115.700 -0.020 0.000 2.634 156 S HA 0.091 4.564 4.470 0.005 0.000 0.261 156 S C 1.000 175.628 174.600 0.047 0.000 1.271 156 S CA -0.501 57.728 58.200 0.049 0.000 0.985 156 S CB 1.130 64.392 63.200 0.102 0.000 0.968 156 S HN 0.002 nan 8.310 nan 0.000 0.568 157 K N 0.482 120.908 120.400 0.042 0.000 2.026 157 K HA 0.004 4.327 4.320 0.005 0.000 0.208 157 K C 0.706 177.331 176.600 0.043 0.000 1.048 157 K CA 1.226 57.536 56.287 0.038 0.000 0.929 157 K CB 0.007 32.523 32.500 0.026 0.000 0.713 157 K HN 0.439 nan 8.250 nan 0.000 0.439 158 Q N -0.596 119.229 119.800 0.042 0.000 2.331 158 Q HA 0.448 4.791 4.340 0.005 0.000 0.272 158 Q C -1.886 174.143 176.000 0.048 0.000 1.062 158 Q CA -0.629 55.200 55.803 0.043 0.000 0.806 158 Q CB 2.197 30.953 28.738 0.030 0.000 1.312 158 Q HN -0.107 nan 8.270 nan 0.000 0.431 159 V N 5.109 125.056 119.914 0.055 0.000 2.540 159 V HA 0.573 4.696 4.120 0.005 0.000 0.302 159 V C -0.498 175.627 176.094 0.051 0.000 1.035 159 V CA -0.578 61.757 62.300 0.059 0.000 0.873 159 V CB 1.757 33.628 31.823 0.079 0.000 0.992 159 V HN 0.784 nan 8.190 nan 0.000 0.428 160 I N 4.783 125.378 120.570 0.042 0.000 2.355 160 I HA 0.428 4.601 4.170 0.005 0.000 0.288 160 I C -0.556 175.581 176.117 0.035 0.000 0.999 160 I CA -0.743 60.575 61.300 0.030 0.000 1.163 160 I CB 1.931 39.940 38.000 0.015 0.000 1.316 160 I HN 0.272 nan 8.210 nan 0.000 0.454 161 V N 7.501 127.434 119.914 0.030 0.000 2.370 161 V HA 0.370 4.493 4.120 0.005 0.000 0.279 161 V C 0.218 176.296 176.094 -0.026 0.000 1.029 161 V CA -0.342 61.975 62.300 0.029 0.000 0.870 161 V CB 1.348 33.214 31.823 0.072 0.000 0.984 161 V HN 0.649 nan 8.190 nan 0.000 0.451 162 M N 7.564 127.159 119.600 -0.009 0.000 2.055 162 M HA 0.525 5.008 4.480 0.005 0.000 0.346 162 M C -0.244 176.036 176.300 -0.033 0.000 1.074 162 M CA -0.272 55.013 55.300 -0.025 0.000 1.009 162 M CB 0.738 33.335 32.600 -0.005 0.000 1.423 162 M HN 0.754 nan 8.290 nan 0.000 0.410 163 K N 1.544 121.900 120.400 -0.073 0.000 2.556 163 K HA 0.571 4.894 4.320 0.005 0.000 0.289 163 K C -0.362 176.184 176.600 -0.090 0.000 1.040 163 K CA -1.055 55.188 56.287 -0.073 0.000 0.894 163 K CB 1.730 34.180 32.500 -0.084 0.000 1.547 163 K HN 0.390 nan 8.250 nan 0.000 0.417 164 R N 0.119 120.576 120.500 -0.072 0.000 2.161 164 R HA 0.056 4.399 4.340 0.005 0.000 0.213 164 R C 0.653 176.899 176.300 -0.090 0.000 1.055 164 R CA 1.317 57.378 56.100 -0.064 0.000 0.996 164 R CB 0.150 30.429 30.300 -0.036 0.000 0.901 164 R HN 0.763 nan 8.270 nan 0.000 0.456 165 S N -1.597 114.025 115.700 -0.130 0.000 2.790 165 S HA 0.249 4.722 4.470 0.005 0.000 0.292 165 S C -0.164 174.262 174.600 -0.289 0.000 1.197 165 S CA -0.844 57.261 58.200 -0.158 0.000 0.851 165 S CB 0.790 63.937 63.200 -0.087 0.000 1.217 165 S HN -0.074 nan 8.310 nan 0.000 0.526 166 L N 1.487 122.552 121.223 -0.263 0.000 2.629 166 L HA 0.420 4.763 4.340 0.005 0.000 0.230 166 L C 1.377 178.225 176.870 -0.037 0.000 1.151 166 L CA 0.599 55.241 54.840 -0.330 0.000 0.924 166 L CB -0.810 41.109 42.059 -0.233 0.000 1.137 166 L HN 0.878 nan 8.230 nan 0.000 0.457 167 G N -0.743 108.048 108.800 -0.015 0.000 2.588 167 G HA2 0.437 4.400 3.960 0.005 0.000 0.278 167 G HA3 0.437 4.400 3.960 0.005 0.000 0.278 167 G C 0.047 175.038 174.900 0.153 0.000 1.307 167 G CA 0.026 45.170 45.100 0.075 0.000 1.016 167 G HN 0.026 nan 8.290 nan 0.000 0.503 168 V N -1.788 118.193 119.914 0.111 0.000 3.441 168 V HA 0.864 4.987 4.120 0.005 0.000 0.300 168 V C 0.929 177.086 176.094 0.105 0.000 1.062 168 V CA 0.109 62.472 62.300 0.106 0.000 1.064 168 V CB 0.801 32.655 31.823 0.052 0.000 1.197 168 V HN 1.032 nan 8.190 nan 0.000 0.451 169 G N -1.514 107.342 108.800 0.093 0.000 2.990 169 G HA2 0.347 4.310 3.960 0.005 0.000 0.208 169 G HA3 0.347 4.310 3.960 0.005 0.000 0.208 169 G C 0.008 174.959 174.900 0.085 0.000 1.334 169 G CA -0.041 45.125 45.100 0.110 0.000 1.024 169 G HN 0.856 nan 8.290 nan 0.000 0.574 170 Y N 0.775 121.060 120.300 -0.025 0.000 2.165 170 Y HA -0.115 4.438 4.550 0.005 0.000 0.286 170 Y C 2.892 178.769 175.900 -0.039 0.000 1.155 170 Y CA 2.685 60.751 58.100 -0.057 0.000 1.164 170 Y CB -0.179 38.224 38.460 -0.096 0.000 0.978 170 Y HN 0.325 nan 8.280 nan 0.000 0.513 171 A N 0.250 123.131 122.820 0.103 0.000 2.121 171 A HA 0.218 4.541 4.320 0.005 0.000 0.218 171 A C 1.593 179.154 177.584 -0.039 0.000 1.154 171 A CA 1.085 53.140 52.037 0.030 0.000 0.679 171 A CB -1.378 17.654 19.000 0.053 0.000 0.795 171 A HN 1.169 nan 8.150 nan 0.000 0.458 172 A N -1.981 120.816 122.820 -0.038 0.000 2.846 172 A HA -0.007 4.317 4.320 0.005 0.000 0.287 172 A C 0.409 177.981 177.584 -0.020 0.000 1.469 172 A CA 0.805 52.819 52.037 -0.039 0.000 0.757 172 A CB -2.657 16.297 19.000 -0.077 0.000 1.033 172 A HN 1.808 nan 8.150 nan 0.000 0.516 173 V N -2.550 117.359 119.914 -0.009 0.000 2.823 173 V HA 0.806 4.929 4.120 0.005 0.000 0.312 173 V C 0.135 176.221 176.094 -0.013 0.000 1.072 173 V CA -0.739 61.552 62.300 -0.015 0.000 0.937 173 V CB 1.832 33.639 31.823 -0.027 0.000 1.013 173 V HN 0.519 nan 8.190 nan 0.000 0.430 174 D N 2.592 122.987 120.400 -0.008 0.000 2.423 174 D HA 0.080 4.723 4.640 0.005 0.000 0.238 174 D C -0.248 175.986 176.300 -0.110 0.000 1.142 174 D CA 0.569 54.570 54.000 0.002 0.000 0.884 174 D CB 0.722 41.545 40.800 0.040 0.000 1.199 174 D HN 0.768 nan 8.370 nan 0.000 0.438 175 N N 3.150 121.690 118.700 -0.267 0.000 2.511 175 N HA 0.267 5.010 4.740 0.005 0.000 0.249 175 N C -2.156 173.021 175.510 -0.555 0.000 0.971 175 N CA -2.054 50.648 53.050 -0.580 0.000 0.938 175 N CB 1.644 39.468 38.487 -1.105 0.000 1.131 175 N HN 0.129 nan 8.380 nan 0.000 0.505 176 P HA -0.137 nan 4.420 nan 0.000 0.218 176 P C 1.486 178.678 177.300 -0.180 0.000 1.146 176 P CA 1.010 64.028 63.100 -0.136 0.000 0.813 176 P CB 0.039 31.615 31.700 -0.206 0.000 0.778 177 I N -4.809 115.548 120.570 -0.354 0.000 2.454 177 I HA -0.211 3.962 4.170 0.005 0.000 0.254 177 I C 1.831 177.896 176.117 -0.087 0.000 1.156 177 I CA 1.501 62.675 61.300 -0.210 0.000 1.433 177 I CB -1.164 36.757 38.000 -0.132 0.000 1.082 177 I HN -0.148 nan 8.210 nan 0.000 0.432 178 F N 0.347 120.135 119.950 -0.269 0.000 2.333 178 F HA -0.144 4.385 4.527 0.002 0.000 0.300 178 F C 1.232 176.666 175.800 -0.610 0.000 1.083 178 F CA 0.675 58.362 58.000 -0.521 0.000 1.395 178 F CB -0.279 38.218 39.000 -0.838 0.000 1.056 178 F HN 0.136 nan 8.300 nan 0.000 0.529 179 Y N -0.412 119.990 120.300 0.170 0.000 2.612 179 Y HA 0.234 4.787 4.550 0.005 0.000 0.250 179 Y C 0.407 176.345 175.900 0.063 0.000 1.175 179 Y CA -0.717 57.457 58.100 0.123 0.000 1.205 179 Y CB -0.044 38.471 38.460 0.091 0.000 1.201 179 Y HN -0.253 nan 8.280 nan 0.000 0.532 180 K N 2.498 122.971 120.400 0.121 0.000 2.237 180 K HA 0.102 4.426 4.320 0.005 0.000 0.270 180 K C -1.630 175.023 176.600 0.088 0.000 1.015 180 K CA -1.576 54.761 56.287 0.083 0.000 0.949 180 K CB 0.608 33.140 32.500 0.053 0.000 0.976 180 K HN -0.084 nan 8.250 nan 0.000 0.472 181 P HA -0.169 nan 4.420 nan 0.000 0.221 181 P C 0.129 177.467 177.300 0.063 0.000 1.145 181 P CA 1.386 64.525 63.100 0.065 0.000 0.795 181 P CB 0.106 31.839 31.700 0.055 0.000 0.775 182 N N -0.979 117.765 118.700 0.073 0.000 2.279 182 N HA 0.036 4.779 4.740 0.005 0.000 0.226 182 N C -0.567 174.988 175.510 0.074 0.000 1.126 182 N CA -0.011 53.081 53.050 0.070 0.000 0.846 182 N CB -0.444 38.089 38.487 0.077 0.000 1.050 182 N HN -0.124 nan 8.380 nan 0.000 0.502 183 T N 0.581 115.181 114.554 0.076 0.000 2.797 183 T HA 0.701 5.054 4.350 0.005 0.000 0.279 183 T C -0.575 174.162 174.700 0.062 0.000 0.991 183 T CA -0.589 61.558 62.100 0.078 0.000 0.979 183 T CB 1.735 70.661 68.868 0.096 0.000 0.943 183 T HN 0.345 nan 8.240 nan 0.000 0.444 184 A N 4.329 127.178 122.820 0.048 0.000 2.342 184 A HA 0.783 5.106 4.320 0.005 0.000 0.323 184 A C -0.188 177.404 177.584 0.013 0.000 1.125 184 A CA -0.881 51.175 52.037 0.032 0.000 0.785 184 A CB 0.713 19.728 19.000 0.024 0.000 1.221 184 A HN 0.691 nan 8.150 nan 0.000 0.463 185 M N 2.902 122.501 119.600 -0.001 0.000 2.108 185 M HA 0.297 4.780 4.480 0.005 0.000 0.354 185 M C -0.721 175.557 176.300 -0.037 0.000 1.229 185 M CA -0.020 55.247 55.300 -0.054 0.000 1.081 185 M CB 0.560 33.105 32.600 -0.092 0.000 1.606 185 M HN 0.621 nan 8.290 nan 0.000 0.467 186 L N 5.734 126.930 121.223 -0.046 0.000 2.335 186 L HA 0.439 4.782 4.340 0.005 0.000 0.268 186 L C -0.917 175.924 176.870 -0.050 0.000 1.037 186 L CA -0.381 54.439 54.840 -0.033 0.000 0.895 186 L CB 0.416 42.464 42.059 -0.019 0.000 1.266 186 L HN 0.636 nan 8.230 nan 0.000 0.439 187 L N 3.925 125.117 121.223 -0.053 0.000 2.371 187 L HA 0.760 5.103 4.340 0.005 0.000 0.272 187 L C 0.674 177.517 176.870 -0.044 0.000 1.124 187 L CA -0.196 54.605 54.840 -0.066 0.000 0.816 187 L CB 1.226 43.242 42.059 -0.072 0.000 1.129 187 L HN 0.696 nan 8.230 nan 0.000 0.448 188 G N 1.886 110.658 108.800 -0.046 0.000 2.351 188 G HA2 -0.058 3.905 3.960 0.005 0.000 0.353 188 G HA3 -0.058 3.905 3.960 0.005 0.000 0.353 188 G C -1.621 173.262 174.900 -0.029 0.000 1.358 188 G CA -0.974 44.107 45.100 -0.031 0.000 0.995 188 G HN 0.646 nan 8.290 nan 0.000 0.611 189 D N 0.018 120.405 120.400 -0.022 0.000 2.472 189 D HA 0.478 5.121 4.640 0.005 0.000 0.237 189 D C 1.586 177.876 176.300 -0.018 0.000 1.141 189 D CA 1.127 55.115 54.000 -0.021 0.000 0.875 189 D CB 1.211 42.001 40.800 -0.016 0.000 1.192 189 D HN 0.937 nan 8.370 nan 0.000 0.450 190 A N 4.343 127.150 122.820 -0.021 0.000 1.902 190 A HA -0.192 4.131 4.320 0.005 0.000 0.217 190 A C 1.998 179.580 177.584 -0.003 0.000 1.181 190 A CA 1.512 53.541 52.037 -0.014 0.000 0.623 190 A CB -0.482 18.505 19.000 -0.021 0.000 0.818 190 A HN 0.720 nan 8.150 nan 0.000 0.443 191 K N -0.131 120.267 120.400 -0.003 0.000 2.025 191 K HA -0.141 4.182 4.320 0.005 0.000 0.207 191 K C 2.039 178.646 176.600 0.010 0.000 1.049 191 K CA 1.592 57.886 56.287 0.011 0.000 0.933 191 K CB -0.193 32.316 32.500 0.014 0.000 0.714 191 K HN 0.425 nan 8.250 nan 0.000 0.438 192 K N -0.237 120.164 120.400 0.002 0.000 2.063 192 K HA -0.118 4.205 4.320 0.005 0.000 0.208 192 K C 2.092 178.694 176.600 0.002 0.000 1.048 192 K CA 2.020 58.307 56.287 0.001 0.000 0.928 192 K CB -0.135 32.363 32.500 -0.003 0.000 0.713 192 K HN 0.217 nan 8.250 nan 0.000 0.442 193 T N 0.563 115.117 114.554 -0.000 0.000 2.770 193 T HA -0.132 4.221 4.350 0.005 0.000 0.263 193 T C 2.124 176.828 174.700 0.006 0.000 1.039 193 T CA 1.103 63.203 62.100 -0.000 0.000 1.142 193 T CB -0.352 68.513 68.868 -0.005 0.000 0.868 193 T HN 0.294 nan 8.240 nan 0.000 0.435 194 C N 1.676 120.983 119.300 0.012 0.000 2.435 194 C HA -0.039 4.425 4.460 0.005 0.000 0.279 194 C C 2.584 177.588 174.990 0.024 0.000 1.321 194 C CA 0.183 59.214 59.018 0.021 0.000 1.752 194 C CB -0.965 26.793 27.740 0.030 0.000 1.959 194 C HN 0.532 nan 8.230 nan 0.000 0.500 195 D N 1.007 121.420 120.400 0.022 0.000 2.117 195 D HA -0.072 4.571 4.640 0.005 0.000 0.197 195 D C 2.298 178.606 176.300 0.014 0.000 0.987 195 D CA 1.685 55.697 54.000 0.021 0.000 0.829 195 D CB -0.384 40.426 40.800 0.017 0.000 0.961 195 D HN 0.495 nan 8.370 nan 0.000 0.460 196 A N 0.482 123.308 122.820 0.010 0.000 1.897 196 A HA -0.067 4.256 4.320 0.005 0.000 0.215 196 A C 2.393 179.981 177.584 0.007 0.000 1.181 196 A CA 0.709 52.750 52.037 0.006 0.000 0.620 196 A CB -0.701 18.301 19.000 0.003 0.000 0.821 196 A HN 0.184 nan 8.150 nan 0.000 0.443 197 L N -0.638 120.590 121.223 0.007 0.000 2.083 197 L HA -0.241 4.102 4.340 0.005 0.000 0.209 197 L C 2.879 179.755 176.870 0.009 0.000 1.083 197 L CA 1.745 56.589 54.840 0.006 0.000 0.752 197 L CB -0.475 41.588 42.059 0.006 0.000 0.899 197 L HN 0.593 nan 8.230 nan 0.000 0.433 198 Q N 0.238 120.047 119.800 0.014 0.000 2.050 198 Q HA -0.253 4.090 4.340 0.005 0.000 0.202 198 Q C 2.284 178.292 176.000 0.013 0.000 0.980 198 Q CA 1.992 57.805 55.803 0.018 0.000 0.840 198 Q CB -0.090 28.664 28.738 0.026 0.000 0.898 198 Q HN 0.521 nan 8.270 nan 0.000 0.424 199 A N 0.899 123.725 122.820 0.011 0.000 1.930 199 A HA -0.167 4.156 4.320 0.005 0.000 0.217 199 A C 1.968 179.556 177.584 0.006 0.000 1.175 199 A CA 1.565 53.606 52.037 0.008 0.000 0.627 199 A CB -0.276 18.728 19.000 0.006 0.000 0.815 199 A HN 0.329 nan 8.150 nan 0.000 0.443 200 K N -0.618 119.785 120.400 0.005 0.000 2.116 200 K HA 0.034 4.357 4.320 0.005 0.000 0.203 200 K C 1.686 178.288 176.600 0.003 0.000 1.052 200 K CA 1.125 57.414 56.287 0.003 0.000 0.952 200 K CB -0.156 32.346 32.500 0.002 0.000 0.729 200 K HN 0.281 nan 8.250 nan 0.000 0.446 201 V N 1.276 121.192 119.914 0.004 0.000 2.809 201 V HA -0.147 3.976 4.120 0.005 0.000 0.256 201 V C 2.192 178.289 176.094 0.004 0.000 1.080 201 V CA 1.258 63.560 62.300 0.003 0.000 1.102 201 V CB -0.383 31.442 31.823 0.002 0.000 0.705 201 V HN 0.193 nan 8.190 nan 0.000 0.475 202 R N 1.465 121.969 120.500 0.006 0.000 2.066 202 R HA -0.071 4.272 4.340 0.005 0.000 0.232 202 R C 1.515 177.818 176.300 0.005 0.000 1.131 202 R CA 1.335 57.439 56.100 0.007 0.000 0.955 202 R CB -0.237 30.067 30.300 0.008 0.000 0.851 202 R HN 0.538 nan 8.270 nan 0.000 0.432 203 E N 0.578 120.781 120.200 0.004 0.000 2.452 203 E HA 0.155 4.508 4.350 0.005 0.000 0.293 203 E C -0.764 175.838 176.600 0.002 0.000 1.535 203 E CA -0.191 56.211 56.400 0.003 0.000 1.816 203 E CB 0.365 30.066 29.700 0.002 0.000 1.494 203 E HN 0.162 nan 8.360 nan 0.000 0.464 204 S N 0.000 115.701 115.700 0.002 0.000 2.498 204 S HA 0.000 4.473 4.470 0.005 0.000 0.327 204 S CA 0.000 58.201 58.200 0.001 0.000 1.107 204 S CB 0.000 63.200 63.200 0.001 0.000 0.593 204 S HN 0.000 nan 8.310 nan 0.000 0.517