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 2iq9_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSLSGFSLR TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDKNYN PSLKSQLTIS KDTSRNQVFL KVDTADTATY YcVRRAHNVF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVCXX TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSGLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.001 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.757 28.738 0.032 0.000 1.108 2 V N 2.633 122.516 119.914 -0.053 0.000 2.348 2 V HA 0.832 4.961 4.120 0.017 0.000 0.270 2 V C 0.030 176.109 176.094 -0.026 0.000 1.037 2 V CA 0.893 63.137 62.300 -0.094 0.000 0.872 2 V CB 0.662 32.213 31.823 -0.453 0.000 1.002 2 V HN 1.591 nan 8.190 nan 0.000 0.464 3 T N 5.342 119.931 114.554 0.058 0.000 2.863 3 T HA 0.778 5.138 4.350 0.017 0.000 0.285 3 T C -0.849 173.914 174.700 0.105 0.000 1.009 3 T CA -0.780 61.368 62.100 0.079 0.000 0.989 3 T CB 1.641 70.548 68.868 0.064 0.000 1.004 3 T HN 0.503 nan 8.240 nan 0.000 0.455 4 L N 1.998 123.280 121.223 0.098 0.000 2.341 4 L HA 0.653 5.003 4.340 0.017 0.000 0.278 4 L C -0.126 176.775 176.870 0.051 0.000 1.005 4 L CA -0.855 54.027 54.840 0.069 0.000 0.818 4 L CB 1.907 43.993 42.059 0.046 0.000 1.259 4 L HN 0.623 nan 8.230 nan 0.000 0.418 5 K N 2.425 122.842 120.400 0.028 0.000 2.579 5 K HA 0.457 4.787 4.320 0.017 0.000 0.250 5 K C -1.197 175.433 176.600 0.049 0.000 0.952 5 K CA -0.713 55.600 56.287 0.043 0.000 0.857 5 K CB 1.991 34.515 32.500 0.040 0.000 1.123 5 K HN 0.414 nan 8.250 nan 0.000 0.433 6 E N 1.323 121.571 120.200 0.081 0.000 2.259 6 E HA 0.190 4.550 4.350 0.017 0.000 0.281 6 E C -0.702 175.977 176.600 0.132 0.000 1.027 6 E CA -0.364 56.127 56.400 0.152 0.000 0.838 6 E CB 1.212 31.037 29.700 0.209 0.000 1.066 6 E HN 0.474 nan 8.360 nan 0.000 0.401 7 S N 0.939 116.723 115.700 0.139 0.000 2.500 7 S HA 0.897 5.377 4.470 0.017 0.000 0.301 7 S C 0.030 174.669 174.600 0.065 0.000 1.092 7 S CA -0.852 57.401 58.200 0.089 0.000 1.030 7 S CB 1.975 65.218 63.200 0.071 0.000 1.031 7 S HN 0.549 nan 8.310 nan 0.000 0.483 8 G N 0.771 109.586 108.800 0.025 0.000 2.866 8 G HA2 0.706 4.676 3.960 0.017 0.000 0.289 8 G HA3 0.706 4.676 3.960 0.017 0.000 0.289 8 G C -2.259 172.629 174.900 -0.021 0.000 1.396 8 G CA -1.291 43.793 45.100 -0.027 0.000 0.848 8 G HN 0.543 nan 8.290 nan 0.000 0.515 9 P HA 0.147 nan 4.420 nan 0.000 0.235 9 P C 1.433 178.728 177.300 -0.007 0.000 1.177 9 P CA 1.431 64.517 63.100 -0.023 0.000 0.785 9 P CB 0.702 32.380 31.700 -0.037 0.000 0.885 10 G N 1.050 109.846 108.800 -0.007 0.000 3.329 10 G HA2 -0.294 3.676 3.960 0.017 0.000 0.220 10 G HA3 -0.294 3.676 3.960 0.017 0.000 0.220 10 G C 0.031 174.950 174.900 0.032 0.000 1.358 10 G CA 0.226 45.333 45.100 0.012 0.000 0.856 10 G HN 0.527 nan 8.290 nan 0.000 0.551 11 I N 1.358 121.952 120.570 0.039 0.000 2.534 11 I HA 0.601 4.781 4.170 0.017 0.000 0.288 11 I C -0.945 175.206 176.117 0.058 0.000 1.077 11 I CA -1.232 60.117 61.300 0.081 0.000 1.051 11 I CB 1.393 39.466 38.000 0.123 0.000 1.234 11 I HN 0.491 nan 8.210 nan 0.000 0.425 12 L N 5.209 126.464 121.223 0.054 0.000 2.341 12 L HA 0.676 5.026 4.340 0.017 0.000 0.254 12 L C -0.906 175.980 176.870 0.027 0.000 1.040 12 L CA -0.925 53.930 54.840 0.026 0.000 0.837 12 L CB 1.037 43.089 42.059 -0.012 0.000 1.425 12 L HN 0.350 nan 8.230 nan 0.000 0.414 13 K N 0.246 120.648 120.400 0.003 0.000 2.087 13 K HA 0.609 4.939 4.320 0.017 0.000 0.255 13 K C -2.451 174.136 176.600 -0.022 0.000 0.988 13 K CA -1.570 54.708 56.287 -0.016 0.000 0.915 13 K CB 0.720 33.206 32.500 -0.025 0.000 1.043 13 K HN 0.395 nan 8.250 nan 0.000 0.457 14 P HA -0.004 nan 4.420 nan 0.000 0.268 14 P C -0.300 176.983 177.300 -0.029 0.000 1.208 14 P CA 0.378 63.461 63.100 -0.028 0.000 0.777 14 P CB 0.711 32.390 31.700 -0.034 0.000 0.875 15 S N -2.067 113.617 115.700 -0.027 0.000 2.061 15 S HA -0.211 4.269 4.470 0.017 0.000 0.236 15 S C 0.551 175.131 174.600 -0.032 0.000 1.096 15 S CA 1.055 59.237 58.200 -0.029 0.000 1.537 15 S CB -1.608 61.575 63.200 -0.028 0.000 1.961 15 S HN 0.652 nan 8.310 nan 0.000 0.571 16 Q N 0.833 120.614 119.800 -0.033 0.000 2.535 16 Q HA 0.325 4.675 4.340 0.017 0.000 0.228 16 Q C -0.095 175.876 176.000 -0.049 0.000 1.062 16 Q CA 0.540 56.320 55.803 -0.038 0.000 0.967 16 Q CB 0.322 29.040 28.738 -0.033 0.000 1.273 16 Q HN 0.279 nan 8.270 nan 0.000 0.554 17 T N 2.165 116.685 114.554 -0.057 0.000 2.781 17 T HA 0.263 4.623 4.350 0.017 0.000 0.305 17 T C -0.608 174.036 174.700 -0.092 0.000 1.001 17 T CA -0.507 61.550 62.100 -0.072 0.000 0.950 17 T CB 0.080 68.907 68.868 -0.068 0.000 0.955 17 T HN 0.244 nan 8.240 nan 0.000 0.471 18 L N 4.120 125.271 121.223 -0.120 0.000 2.410 18 L HA 0.401 4.751 4.340 0.017 0.000 0.273 18 L C -0.017 176.739 176.870 -0.190 0.000 1.152 18 L CA 0.628 55.365 54.840 -0.171 0.000 0.855 18 L CB 0.609 42.521 42.059 -0.244 0.000 1.129 18 L HN 0.421 nan 8.230 nan 0.000 0.463 19 S N 6.182 121.777 115.700 -0.174 0.000 2.640 19 S HA 0.599 5.079 4.470 0.017 0.000 0.320 19 S C -0.481 174.019 174.600 -0.167 0.000 1.097 19 S CA -0.509 57.599 58.200 -0.154 0.000 1.092 19 S CB 0.600 63.744 63.200 -0.094 0.000 0.988 19 S HN 0.543 nan 8.310 nan 0.000 0.470 20 L N 2.653 123.715 121.223 -0.267 0.000 2.334 20 L HA 0.633 4.983 4.340 0.017 0.000 0.275 20 L C 0.177 177.027 176.870 -0.032 0.000 1.036 20 L CA -0.393 54.279 54.840 -0.280 0.000 0.807 20 L CB 1.815 43.425 42.059 -0.749 0.000 1.231 20 L HN 0.439 nan 8.230 nan 0.000 0.438 21 T N 0.575 115.217 114.554 0.146 0.000 2.861 21 T HA 0.304 4.664 4.350 0.017 0.000 0.287 21 T C -1.216 173.633 174.700 0.248 0.000 1.003 21 T CA -0.390 61.823 62.100 0.188 0.000 0.977 21 T CB 1.618 70.597 68.868 0.184 0.000 0.996 21 T HN 0.615 nan 8.240 nan 0.000 0.448 22 c N 3.251 121.913 118.600 0.103 0.000 2.322 22 c HA 0.692 5.272 4.570 0.017 0.000 0.324 22 c C 0.128 174.143 174.090 -0.126 0.000 1.249 22 c CA -0.399 55.926 56.329 -0.007 0.000 1.453 22 c CB -0.641 41.761 42.510 -0.180 0.000 2.145 22 c HN 0.868 nan 8.230 nan 0.000 0.466 23 S N 6.000 121.658 115.700 -0.069 0.000 2.438 23 S HA 0.618 5.098 4.470 0.017 0.000 0.293 23 S C -0.440 174.121 174.600 -0.066 0.000 1.141 23 S CA -0.295 57.859 58.200 -0.077 0.000 1.080 23 S CB 0.543 63.726 63.200 -0.029 0.000 0.978 23 S HN 0.697 nan 8.310 nan 0.000 0.479 24 L N 3.110 124.265 121.223 -0.112 0.000 2.331 24 L HA 0.744 5.094 4.340 0.017 0.000 0.275 24 L C 0.225 177.021 176.870 -0.124 0.000 1.022 24 L CA -0.449 54.318 54.840 -0.122 0.000 0.812 24 L CB 1.756 43.616 42.059 -0.332 0.000 1.257 24 L HN 0.711 nan 8.230 nan 0.000 0.435 25 S N -0.253 115.423 115.700 -0.040 0.000 2.556 25 S HA 0.725 5.205 4.470 0.017 0.000 0.271 25 S C 0.189 174.831 174.600 0.070 0.000 1.135 25 S CA -0.034 58.150 58.200 -0.028 0.000 0.858 25 S CB 1.909 65.107 63.200 -0.004 0.000 1.114 25 S HN 1.167 nan 8.310 nan 0.000 0.468 26 G N 0.745 109.572 108.800 0.045 0.000 2.143 26 G HA2 -0.051 3.919 3.960 0.017 0.000 0.249 26 G HA3 -0.051 3.919 3.960 0.017 0.000 0.249 26 G C -0.125 174.903 174.900 0.212 0.000 0.981 26 G CA 0.662 45.816 45.100 0.090 0.000 0.665 26 G HN 2.189 nan 8.290 nan 0.000 0.528 27 F N -1.666 118.238 119.950 -0.077 0.000 2.829 27 F HA 0.657 5.194 4.527 0.016 0.000 0.319 27 F C -0.436 175.339 175.800 -0.042 0.000 1.153 27 F CA -0.670 57.289 58.000 -0.067 0.000 0.912 27 F CB 0.423 39.364 39.000 -0.098 0.000 1.292 27 F HN 0.727 nan 8.300 nan 0.000 0.447 28 S N 1.258 116.819 115.700 -0.233 0.000 2.578 28 S HA 0.615 5.095 4.470 0.017 0.000 0.301 28 S C -0.193 174.279 174.600 -0.213 0.000 1.091 28 S CA -0.896 57.132 58.200 -0.288 0.000 1.032 28 S CB 1.796 64.946 63.200 -0.083 0.000 1.064 28 S HN 0.887 nan 8.310 nan 0.000 0.508 29 L N 0.986 122.096 121.223 -0.187 0.000 2.693 29 L HA 0.259 4.609 4.340 0.017 0.000 0.242 29 L C 2.088 179.033 176.870 0.124 0.000 1.157 29 L CA 0.271 55.112 54.840 0.002 0.000 0.929 29 L CB -0.542 41.502 42.059 -0.025 0.000 1.103 29 L HN 0.710 nan 8.230 nan 0.000 0.430 30 R N -1.316 119.241 120.500 0.095 0.000 2.419 30 R HA 0.075 4.425 4.340 0.017 0.000 0.235 30 R C 0.978 177.342 176.300 0.107 0.000 0.899 30 R CA 0.113 56.284 56.100 0.117 0.000 1.048 30 R CB 0.611 30.945 30.300 0.056 0.000 1.182 30 R HN 0.287 nan 8.270 nan 0.000 0.544 31 T N -1.569 113.024 114.554 0.066 0.000 2.860 31 T HA 0.133 4.493 4.350 0.017 0.000 0.299 31 T C 0.448 174.995 174.700 -0.255 0.000 1.045 31 T CA -0.430 61.645 62.100 -0.041 0.000 1.071 31 T CB 1.685 70.532 68.868 -0.035 0.000 0.985 31 T HN -0.063 nan 8.240 nan 0.000 0.537 32 S N 1.153 116.580 115.700 -0.456 0.000 2.549 32 S HA 0.457 4.937 4.470 0.017 0.000 0.283 32 S C 1.354 175.275 174.600 -1.132 0.000 1.320 32 S CA 0.535 58.063 58.200 -1.120 0.000 1.058 32 S CB -0.865 61.999 63.200 -0.559 0.000 0.882 32 S HN 2.139 nan 8.310 nan 0.000 0.498 33 G N 3.222 110.798 108.800 -2.040 0.000 2.256 33 G HA2 -0.206 3.764 3.960 0.017 0.000 0.272 33 G HA3 -0.206 3.764 3.960 0.017 0.000 0.272 33 G C -0.523 174.302 174.900 -0.126 0.000 1.076 33 G CA 0.521 45.073 45.100 -0.912 0.000 0.882 33 G HN 0.823 nan 8.290 nan 0.000 0.497 34 M N 0.047 119.769 119.600 0.203 0.000 2.530 34 M HA 0.835 5.325 4.480 0.017 0.000 0.307 34 M C 0.236 176.966 176.300 0.716 0.000 1.161 34 M CA -0.106 55.464 55.300 0.451 0.000 0.903 34 M CB 2.033 34.825 32.600 0.319 0.000 1.711 34 M HN 1.189 nan 8.290 nan 0.000 0.451 35 G N 1.766 110.538 108.800 -0.046 0.000 2.548 35 G HA2 0.604 4.574 3.960 0.017 0.000 0.301 35 G HA3 0.604 4.574 3.960 0.017 0.000 0.301 35 G C -2.633 172.013 174.900 -0.424 0.000 1.349 35 G CA -0.704 44.411 45.100 0.026 0.000 0.792 35 G HN 0.676 nan 8.290 nan 0.000 0.481 36 W N -0.128 121.077 121.300 -0.159 0.000 2.781 36 W HA 0.754 5.424 4.660 0.016 0.000 0.333 36 W C -0.321 176.068 176.519 -0.216 0.000 1.047 36 W CA -0.568 56.683 57.345 -0.157 0.000 1.236 36 W CB 2.074 31.483 29.460 -0.086 0.000 1.394 36 W HN 0.297 nan 8.180 nan 0.000 0.466 37 I N 3.881 124.471 120.570 0.034 0.000 2.689 37 I HA 0.590 4.770 4.170 0.017 0.000 0.299 37 I C -0.118 176.098 176.117 0.165 0.000 1.059 37 I CA -1.432 59.891 61.300 0.039 0.000 1.055 37 I CB 2.243 40.167 38.000 -0.126 0.000 1.243 37 I HN 0.438 nan 8.210 nan 0.000 0.425 38 R N 4.164 124.693 120.500 0.048 0.000 2.867 38 R HA 0.709 5.059 4.340 0.017 0.000 0.268 38 R C -1.447 174.841 176.300 -0.020 0.000 1.014 38 R CA -0.866 55.127 56.100 -0.178 0.000 0.946 38 R CB 2.346 32.196 30.300 -0.751 0.000 1.208 38 R HN 0.664 nan 8.270 nan 0.000 0.477 39 Q N 2.087 121.853 119.800 -0.057 0.000 2.374 39 Q HA 0.397 4.747 4.340 0.017 0.000 0.250 39 Q C -2.659 173.342 176.000 0.001 0.000 0.918 39 Q CA -2.052 53.782 55.803 0.051 0.000 0.778 39 Q CB 2.631 31.496 28.738 0.212 0.000 1.328 39 Q HN 0.470 nan 8.270 nan 0.000 0.445 40 P HA 0.008 nan 4.420 nan 0.000 0.272 40 P C -0.654 176.677 177.300 0.052 0.000 1.223 40 P CA -0.144 62.974 63.100 0.030 0.000 0.784 40 P CB 1.026 32.746 31.700 0.034 0.000 0.923 41 S N 1.309 117.047 115.700 0.064 0.000 2.533 41 S HA 0.352 4.832 4.470 0.017 0.000 0.282 41 S C 1.339 175.977 174.600 0.063 0.000 1.304 41 S CA 0.834 59.075 58.200 0.068 0.000 1.063 41 S CB -1.320 61.928 63.200 0.079 0.000 0.881 41 S HN 0.873 nan 8.310 nan 0.000 0.493 42 G N 3.728 112.562 108.800 0.058 0.000 2.225 42 G HA2 -0.225 3.744 3.960 0.017 0.000 0.267 42 G HA3 -0.225 3.744 3.960 0.017 0.000 0.267 42 G C 0.022 174.950 174.900 0.046 0.000 1.024 42 G CA 0.743 45.874 45.100 0.050 0.000 0.784 42 G HN 0.682 nan 8.290 nan 0.000 0.507 43 K N -1.147 119.282 120.400 0.048 0.000 2.372 43 K HA 0.667 4.997 4.320 0.017 0.000 0.251 43 K C 0.916 177.546 176.600 0.050 0.000 1.055 43 K CA -0.491 55.824 56.287 0.045 0.000 0.879 43 K CB 1.442 33.968 32.500 0.044 0.000 1.384 43 K HN 0.221 nan 8.250 nan 0.000 0.465 44 G N 0.311 109.142 108.800 0.052 0.000 2.525 44 G HA2 0.459 4.429 3.960 0.017 0.000 0.287 44 G HA3 0.459 4.429 3.960 0.017 0.000 0.287 44 G C -0.580 174.369 174.900 0.081 0.000 1.350 44 G CA -0.727 44.409 45.100 0.060 0.000 1.039 44 G HN 0.297 nan 8.290 nan 0.000 0.513 45 L N -0.211 121.073 121.223 0.101 0.000 2.325 45 L HA 0.481 4.831 4.340 0.017 0.000 0.279 45 L C 0.170 177.128 176.870 0.146 0.000 1.054 45 L CA -0.332 54.595 54.840 0.145 0.000 0.804 45 L CB 1.613 43.785 42.059 0.189 0.000 1.200 45 L HN 0.514 nan 8.230 nan 0.000 0.436 46 E N 1.683 121.968 120.200 0.143 0.000 2.234 46 E HA 0.186 4.546 4.350 0.017 0.000 0.266 46 E C -1.687 175.034 176.600 0.202 0.000 0.877 46 E CA -0.798 55.697 56.400 0.158 0.000 0.758 46 E CB 1.712 31.468 29.700 0.093 0.000 1.170 46 E HN 0.476 nan 8.360 nan 0.000 0.415 47 W N 6.105 127.450 121.300 0.075 0.000 2.272 47 W HA 0.290 4.960 4.660 0.016 0.000 0.318 47 W C -0.621 175.959 176.519 0.101 0.000 1.255 47 W CA -0.213 57.176 57.345 0.072 0.000 1.200 47 W CB 0.600 30.117 29.460 0.095 0.000 1.170 47 W HN 0.630 nan 8.180 nan 0.000 0.549 48 L N 4.224 124.975 121.223 -0.787 0.000 2.519 48 L HA 0.576 4.926 4.340 0.017 0.000 0.194 48 L C 0.731 177.000 176.870 -1.002 0.000 1.072 48 L CA 0.294 54.761 54.840 -0.621 0.000 0.845 48 L CB -0.405 41.537 42.059 -0.194 0.000 1.138 48 L HN 0.533 nan 8.230 nan 0.000 0.487 49 A N -1.800 120.388 122.820 -1.052 0.000 2.608 49 A HA 0.568 4.898 4.320 0.017 0.000 0.292 49 A C -1.815 175.628 177.584 -0.234 0.000 1.066 49 A CA -0.408 51.206 52.037 -0.706 0.000 0.676 49 A CB 1.166 19.936 19.000 -0.383 0.000 1.277 49 A HN 0.196 nan 8.150 nan 0.000 0.413 50 H N 0.505 119.475 119.070 -0.167 0.000 2.895 50 H HA 0.773 5.339 4.556 0.016 0.000 0.373 50 H C -1.848 173.307 175.328 -0.289 0.000 1.174 50 H CA -0.452 55.533 56.048 -0.105 0.000 1.144 50 H CB 1.856 31.667 29.762 0.082 0.000 1.793 50 H HN 0.781 nan 8.280 nan 0.000 0.551 51 I N 3.125 123.121 120.570 -0.958 0.000 2.686 51 I HA 0.283 4.463 4.170 0.017 0.000 0.295 51 I C -1.606 174.054 176.117 -0.762 0.000 1.114 51 I CA -0.579 60.343 61.300 -0.629 0.000 1.038 51 I CB 2.013 39.860 38.000 -0.255 0.000 1.238 51 I HN 0.539 nan 8.210 nan 0.000 0.420 52 W N 5.193 126.432 121.300 -0.101 0.000 2.655 52 W HA 0.339 5.010 4.660 0.017 0.000 0.358 52 W C 0.469 177.026 176.519 0.064 0.000 1.100 52 W CA -0.544 56.836 57.345 0.060 0.000 1.195 52 W CB 0.718 30.182 29.460 0.006 0.000 1.403 52 W HN 0.711 nan 8.180 nan 0.000 0.589 53 W N 1.137 122.647 121.300 0.351 0.000 2.313 53 W HA -0.275 4.395 4.660 0.016 0.000 0.293 53 W C 1.076 177.691 176.519 0.158 0.000 1.216 53 W CA 1.859 59.325 57.345 0.202 0.000 1.223 53 W CB -0.460 29.109 29.460 0.182 0.000 1.138 53 W HN 0.267 nan 8.180 nan 0.000 0.535 54 D N -0.342 119.491 120.400 -0.945 0.000 2.395 54 D HA -0.022 4.628 4.640 0.017 0.000 0.226 54 D C 0.306 176.418 176.300 -0.313 0.000 1.146 54 D CA 0.465 53.998 54.000 -0.779 0.000 0.830 54 D CB -1.072 39.024 40.800 -1.173 0.000 0.958 54 D HN 0.231 nan 8.370 nan 0.000 0.501 55 D N -0.442 119.879 120.400 -0.132 0.000 3.077 55 D HA -0.220 4.430 4.640 0.017 0.000 0.217 55 D C -0.404 175.903 176.300 0.012 0.000 1.162 55 D CA 1.174 55.157 54.000 -0.027 0.000 0.943 55 D CB -1.531 39.258 40.800 -0.019 0.000 1.122 55 D HN 0.493 nan 8.370 nan 0.000 0.413 56 D N 0.687 121.112 120.400 0.041 0.000 2.345 56 D HA 0.331 4.981 4.640 0.017 0.000 0.247 56 D C -0.178 176.273 176.300 0.251 0.000 1.108 56 D CA 0.172 54.267 54.000 0.158 0.000 0.894 56 D CB 0.632 41.525 40.800 0.155 0.000 1.203 56 D HN -0.003 nan 8.370 nan 0.000 0.430 57 K N 2.912 123.419 120.400 0.177 0.000 2.378 57 K HA 0.457 4.787 4.320 0.017 0.000 0.252 57 K C -0.806 175.837 176.600 0.072 0.000 0.931 57 K CA -1.057 55.245 56.287 0.024 0.000 0.794 57 K CB 1.647 34.119 32.500 -0.046 0.000 1.181 57 K HN 0.369 nan 8.250 nan 0.000 0.425 58 N N 1.764 120.479 118.700 0.024 0.000 2.370 58 N HA 0.444 5.194 4.740 0.017 0.000 0.303 58 N C -1.251 174.255 175.510 -0.007 0.000 1.103 58 N CA -0.376 52.813 53.050 0.231 0.000 0.848 58 N CB 1.352 40.141 38.487 0.503 0.000 1.235 58 N HN 0.440 nan 8.380 nan 0.000 0.496 59 Y N -0.361 120.145 120.300 0.342 0.000 2.553 59 Y HA 0.246 4.806 4.550 0.016 0.000 0.347 59 Y C 0.324 176.321 175.900 0.162 0.000 1.019 59 Y CA -1.066 57.076 58.100 0.070 0.000 1.032 59 Y CB 1.589 40.079 38.460 0.050 0.000 1.284 59 Y HN 0.381 nan 8.280 nan 0.000 0.466 60 N N 3.483 122.235 118.700 0.087 0.000 2.405 60 N HA 0.114 4.864 4.740 0.017 0.000 0.260 60 N C -2.092 173.541 175.510 0.205 0.000 1.152 60 N CA -1.619 51.575 53.050 0.241 0.000 0.948 60 N CB 1.292 39.831 38.487 0.088 0.000 1.111 60 N HN 0.339 nan 8.380 nan 0.000 0.485 61 P HA -0.120 nan 4.420 nan 0.000 0.216 61 P C 1.183 178.537 177.300 0.091 0.000 1.150 61 P CA 1.231 64.416 63.100 0.143 0.000 0.843 61 P CB 0.278 32.062 31.700 0.139 0.000 0.787 62 S N -0.669 115.088 115.700 0.096 0.000 2.392 62 S HA -0.145 4.334 4.470 0.017 0.000 0.232 62 S C 1.274 175.899 174.600 0.041 0.000 1.041 62 S CA 1.324 59.564 58.200 0.066 0.000 1.026 62 S CB -0.809 62.435 63.200 0.074 0.000 0.845 62 S HN 0.199 nan 8.310 nan 0.000 0.465 63 L N -0.413 120.832 121.223 0.038 0.000 3.289 63 L HA 0.357 4.707 4.340 0.017 0.000 0.291 63 L C 1.257 178.109 176.870 -0.030 0.000 1.279 63 L CA -0.246 54.599 54.840 0.008 0.000 1.025 63 L CB 0.111 42.180 42.059 0.016 0.000 1.413 63 L HN -0.065 nan 8.230 nan 0.000 0.593 64 K N 1.036 121.412 120.400 -0.040 0.000 2.097 64 K HA -0.134 4.196 4.320 0.017 0.000 0.206 64 K C 2.248 178.725 176.600 -0.204 0.000 1.049 64 K CA 1.775 57.969 56.287 -0.156 0.000 0.933 64 K CB 0.015 32.452 32.500 -0.105 0.000 0.717 64 K HN 0.513 nan 8.250 nan 0.000 0.442 65 S N 0.672 116.303 115.700 -0.114 0.000 2.453 65 S HA -0.123 4.357 4.470 0.017 0.000 0.231 65 S C 1.680 176.220 174.600 -0.100 0.000 1.005 65 S CA 0.753 58.892 58.200 -0.102 0.000 0.949 65 S CB -0.031 63.133 63.200 -0.061 0.000 0.774 65 S HN 0.330 nan 8.310 nan 0.000 0.510 66 Q N -0.047 119.699 119.800 -0.090 0.000 2.384 66 Q HA 0.410 4.759 4.340 0.017 0.000 0.207 66 Q C -0.170 175.776 176.000 -0.089 0.000 0.904 66 Q CA 0.055 55.813 55.803 -0.075 0.000 0.933 66 Q CB 0.347 29.057 28.738 -0.047 0.000 1.077 66 Q HN 0.481 nan 8.270 nan 0.000 0.522 67 L N 1.178 122.324 121.223 -0.128 0.000 2.307 67 L HA 0.419 4.769 4.340 0.017 0.000 0.284 67 L C -0.649 176.147 176.870 -0.122 0.000 1.023 67 L CA -0.267 54.518 54.840 -0.092 0.000 0.810 67 L CB 1.946 44.002 42.059 -0.006 0.000 1.231 67 L HN -0.089 nan 8.230 nan 0.000 0.423 68 T N 4.337 118.905 114.554 0.024 0.000 2.928 68 T HA 0.513 4.873 4.350 0.017 0.000 0.296 68 T C -0.807 173.990 174.700 0.161 0.000 1.000 68 T CA -0.353 61.812 62.100 0.108 0.000 0.989 68 T CB 2.055 70.930 68.868 0.012 0.000 1.005 68 T HN 0.404 nan 8.240 nan 0.000 0.442 69 I N 2.816 123.543 120.570 0.261 0.000 2.569 69 I HA 0.794 4.974 4.170 0.017 0.000 0.296 69 I C -0.407 175.795 176.117 0.141 0.000 1.028 69 I CA -0.176 61.206 61.300 0.137 0.000 1.082 69 I CB 1.508 39.527 38.000 0.032 0.000 1.264 69 I HN 0.866 nan 8.210 nan 0.000 0.429 70 S N 5.592 121.399 115.700 0.179 0.000 2.752 70 S HA 0.766 5.246 4.470 0.017 0.000 0.284 70 S C -1.295 173.464 174.600 0.266 0.000 1.189 70 S CA -0.852 57.465 58.200 0.194 0.000 0.835 70 S CB 2.087 65.391 63.200 0.173 0.000 1.192 70 S HN 0.820 nan 8.310 nan 0.000 0.506 71 K N -0.542 120.011 120.400 0.256 0.000 2.548 71 K HA 0.721 5.051 4.320 0.017 0.000 0.282 71 K C -2.304 174.446 176.600 0.250 0.000 1.006 71 K CA -0.799 55.615 56.287 0.213 0.000 0.892 71 K CB 1.615 34.161 32.500 0.077 0.000 1.499 71 K HN 0.476 nan 8.250 nan 0.000 0.433 72 D N 0.637 121.153 120.400 0.194 0.000 2.402 72 D HA 0.283 4.933 4.640 0.017 0.000 0.252 72 D C 0.282 176.618 176.300 0.060 0.000 1.294 72 D CA -0.176 53.923 54.000 0.164 0.000 0.948 72 D CB 1.672 42.635 40.800 0.272 0.000 1.202 72 D HN 0.822 nan 8.370 nan 0.000 0.561 73 T N 0.672 115.252 114.554 0.044 0.000 2.995 73 T HA -0.108 4.252 4.350 0.017 0.000 0.269 73 T C 1.644 176.340 174.700 -0.006 0.000 1.091 73 T CA 1.940 64.046 62.100 0.010 0.000 1.128 73 T CB 0.023 68.912 68.868 0.035 0.000 0.891 73 T HN 0.361 nan 8.240 nan 0.000 0.492 74 S N 1.289 116.998 115.700 0.014 0.000 2.335 74 S HA -0.102 4.378 4.470 0.017 0.000 0.216 74 S C 2.125 176.721 174.600 -0.007 0.000 1.032 74 S CA 0.982 59.187 58.200 0.007 0.000 1.000 74 S CB -0.334 62.879 63.200 0.022 0.000 0.928 74 S HN 0.635 nan 8.310 nan 0.000 0.434 75 R N 1.764 122.269 120.500 0.007 0.000 2.328 75 R HA 0.184 4.534 4.340 0.017 0.000 0.207 75 R C -0.181 176.087 176.300 -0.053 0.000 1.056 75 R CA 0.422 56.520 56.100 -0.003 0.000 1.016 75 R CB -0.878 29.445 30.300 0.039 0.000 0.872 75 R HN 0.602 nan 8.270 nan 0.000 0.471 76 N N 1.835 120.486 118.700 -0.082 0.000 2.607 76 N HA -0.213 4.537 4.740 0.017 0.000 0.285 76 N C -1.097 174.309 175.510 -0.173 0.000 1.151 76 N CA 0.385 53.339 53.050 -0.161 0.000 0.749 76 N CB -0.301 38.043 38.487 -0.239 0.000 0.923 76 N HN 0.347 nan 8.380 nan 0.000 0.552 77 Q N 0.112 119.807 119.800 -0.175 0.000 2.456 77 Q HA 0.747 5.097 4.340 0.017 0.000 0.283 77 Q C -0.989 174.756 176.000 -0.424 0.000 1.084 77 Q CA -0.872 54.736 55.803 -0.326 0.000 0.801 77 Q CB 2.954 31.461 28.738 -0.385 0.000 1.434 77 Q HN 0.081 nan 8.270 nan 0.000 0.419 78 V N 1.500 121.086 119.914 -0.547 0.000 2.925 78 V HA 0.610 4.740 4.120 0.017 0.000 0.311 78 V C -1.388 174.449 176.094 -0.428 0.000 1.104 78 V CA -0.659 61.427 62.300 -0.357 0.000 0.954 78 V CB 1.732 33.510 31.823 -0.076 0.000 1.022 78 V HN 0.585 nan 8.190 nan 0.000 0.427 79 F N 3.506 123.592 119.950 0.227 0.000 2.577 79 F HA 0.823 5.360 4.527 0.016 0.000 0.318 79 F C -0.506 175.260 175.800 -0.056 0.000 1.065 79 F CA -0.899 57.163 58.000 0.103 0.000 0.929 79 F CB 1.932 40.940 39.000 0.014 0.000 1.237 79 F HN 0.286 nan 8.300 nan 0.000 0.468 80 L N 2.616 123.701 121.223 -0.230 0.000 2.410 80 L HA 0.566 4.916 4.340 0.017 0.000 0.270 80 L C -1.058 175.622 176.870 -0.317 0.000 0.983 80 L CA -0.544 54.021 54.840 -0.459 0.000 0.822 80 L CB 1.763 43.124 42.059 -1.163 0.000 1.285 80 L HN 0.656 nan 8.230 nan 0.000 0.409 81 K N 4.210 124.499 120.400 -0.186 0.000 2.259 81 K HA 0.919 5.249 4.320 0.017 0.000 0.249 81 K C -1.507 175.008 176.600 -0.142 0.000 0.942 81 K CA -0.564 55.630 56.287 -0.156 0.000 0.816 81 K CB 1.964 34.403 32.500 -0.101 0.000 1.155 81 K HN 0.653 nan 8.250 nan 0.000 0.428 82 V N -0.983 118.913 119.914 -0.030 0.000 3.218 82 V HA 0.531 4.661 4.120 0.017 0.000 0.266 82 V C -2.379 173.709 176.094 -0.010 0.000 1.831 82 V CA -0.900 61.389 62.300 -0.018 0.000 0.997 82 V CB 1.551 33.358 31.823 -0.026 0.000 1.324 82 V HN 1.042 nan 8.190 nan 0.000 0.469 83 D N -1.411 118.991 120.400 0.004 0.000 2.677 83 D HA 0.528 5.178 4.640 0.017 0.000 0.298 83 D C 0.924 177.232 176.300 0.014 0.000 1.250 83 D CA 0.232 54.233 54.000 0.001 0.000 0.888 83 D CB 1.069 41.867 40.800 -0.003 0.000 1.397 83 D HN 1.169 nan 8.370 nan 0.000 0.461 84 T N -3.045 111.511 114.554 0.003 0.000 2.849 84 T HA -0.138 4.222 4.350 0.017 0.000 0.270 84 T C 1.839 176.557 174.700 0.029 0.000 1.066 84 T CA 1.380 63.486 62.100 0.011 0.000 1.130 84 T CB -0.722 68.135 68.868 -0.019 0.000 0.864 84 T HN 0.582 nan 8.240 nan 0.000 0.481 85 A N 1.898 124.734 122.820 0.026 0.000 2.067 85 A HA -0.018 4.312 4.320 0.017 0.000 0.219 85 A C 1.893 179.512 177.584 0.057 0.000 1.158 85 A CA 1.324 53.381 52.037 0.035 0.000 0.661 85 A CB -0.389 18.626 19.000 0.026 0.000 0.801 85 A HN 0.577 nan 8.150 nan 0.000 0.452 86 D N -0.116 120.329 120.400 0.075 0.000 2.328 86 D HA 0.039 4.689 4.640 0.017 0.000 0.221 86 D C -0.092 176.324 176.300 0.193 0.000 1.072 86 D CA 0.319 54.399 54.000 0.133 0.000 0.850 86 D CB -0.253 40.619 40.800 0.121 0.000 0.922 86 D HN 0.167 nan 8.370 nan 0.000 0.516 87 T N 1.738 116.374 114.554 0.137 0.000 2.758 87 T HA 0.369 4.729 4.350 0.017 0.000 0.281 87 T C 0.282 175.067 174.700 0.141 0.000 0.963 87 T CA 0.154 62.346 62.100 0.153 0.000 1.201 87 T CB 0.417 69.359 68.868 0.123 0.000 0.906 87 T HN 0.192 nan 8.240 nan 0.000 0.528 88 A N 3.459 126.394 122.820 0.192 0.000 2.515 88 A HA 0.656 4.986 4.320 0.017 0.000 0.292 88 A C -0.292 177.338 177.584 0.077 0.000 1.065 88 A CA -1.055 51.010 52.037 0.047 0.000 0.641 88 A CB 0.876 19.756 19.000 -0.200 0.000 1.306 88 A HN 0.514 nan 8.150 nan 0.000 0.441 89 T N 1.365 115.884 114.554 -0.059 0.000 2.780 89 T HA 0.543 4.903 4.350 0.017 0.000 0.294 89 T C -1.272 173.244 174.700 -0.307 0.000 0.949 89 T CA 0.638 62.663 62.100 -0.126 0.000 1.074 89 T CB -0.114 68.622 68.868 -0.220 0.000 0.910 89 T HN 0.321 nan 8.240 nan 0.000 0.501 90 Y N 2.381 122.564 120.300 -0.195 0.000 2.342 90 Y HA 0.423 4.983 4.550 0.016 0.000 0.338 90 Y C -0.390 175.500 175.900 -0.017 0.000 0.965 90 Y CA -1.158 56.939 58.100 -0.005 0.000 1.159 90 Y CB 0.651 39.174 38.460 0.106 0.000 1.157 90 Y HN 0.579 nan 8.280 nan 0.000 0.486 91 Y N 1.641 122.121 120.300 0.300 0.000 2.330 91 Y HA 0.381 4.940 4.550 0.016 0.000 0.336 91 Y C 0.189 175.959 175.900 -0.216 0.000 1.036 91 Y CA -1.040 57.131 58.100 0.118 0.000 1.125 91 Y CB 1.214 39.775 38.460 0.168 0.000 1.194 91 Y HN 0.599 nan 8.280 nan 0.000 0.469 92 c N 6.345 124.747 118.600 -0.331 0.000 2.394 92 c HA 0.775 5.355 4.570 0.017 0.000 0.362 92 c C -0.082 173.702 174.090 -0.510 0.000 1.268 92 c CA -0.499 55.324 56.329 -0.843 0.000 1.828 92 c CB -1.741 40.286 42.510 -0.804 0.000 2.442 92 c HN 0.706 nan 8.230 nan 0.000 0.549 93 V N 5.247 124.783 119.914 -0.631 0.000 2.823 93 V HA 0.679 4.809 4.120 0.017 0.000 0.312 93 V C -0.499 175.421 176.094 -0.289 0.000 1.072 93 V CA -0.928 61.005 62.300 -0.613 0.000 0.937 93 V CB 1.576 32.629 31.823 -1.285 0.000 1.013 93 V HN 0.997 nan 8.190 nan 0.000 0.430 94 R N 2.998 123.436 120.500 -0.102 0.000 2.407 94 R HA 0.727 5.077 4.340 0.017 0.000 0.303 94 R C -0.589 175.812 176.300 0.168 0.000 0.981 94 R CA -0.730 55.389 56.100 0.031 0.000 0.905 94 R CB 1.285 31.531 30.300 -0.090 0.000 1.099 94 R HN 0.996 nan 8.270 nan 0.000 0.459 95 R N 2.878 123.505 120.500 0.212 0.000 2.508 95 R HA 0.415 4.765 4.340 0.017 0.000 0.283 95 R C -1.911 174.561 176.300 0.286 0.000 1.120 95 R CA -0.419 55.769 56.100 0.146 0.000 0.958 95 R CB 1.964 32.226 30.300 -0.062 0.000 1.215 95 R HN 0.748 nan 8.270 nan 0.000 0.427 96 A N 2.395 125.400 122.820 0.308 0.000 2.306 96 A HA 0.309 4.639 4.320 0.017 0.000 0.330 96 A C 0.151 178.038 177.584 0.504 0.000 1.146 96 A CA -0.560 51.779 52.037 0.504 0.000 0.827 96 A CB 0.955 20.099 19.000 0.241 0.000 1.178 96 A HN 0.924 nan 8.150 nan 0.000 0.490 97 H N 1.071 120.354 119.070 0.355 0.000 2.502 97 H HA 0.070 4.636 4.556 0.017 0.000 0.283 97 H C 0.120 175.410 175.328 -0.064 0.000 1.015 97 H CA 0.998 56.983 56.048 -0.103 0.000 1.298 97 H CB 0.334 29.799 29.762 -0.495 0.000 1.411 97 H HN 0.596 nan 8.280 nan 0.000 0.556 98 N N 0.106 118.860 118.700 0.091 0.000 2.489 98 N HA 0.056 4.806 4.740 0.017 0.000 0.284 98 N C -0.617 174.903 175.510 0.016 0.000 1.158 98 N CA -0.419 52.638 53.050 0.012 0.000 0.965 98 N CB 2.396 40.842 38.487 -0.068 0.000 1.195 98 N HN -0.188 nan 8.380 nan 0.000 0.506 99 V N 2.941 122.853 119.914 -0.003 0.000 2.400 99 V HA -0.003 4.127 4.120 0.017 0.000 0.263 99 V C 0.067 176.157 176.094 -0.006 0.000 1.026 99 V CA 0.284 62.580 62.300 -0.007 0.000 1.077 99 V CB -1.395 30.420 31.823 -0.013 0.000 1.054 99 V HN 0.452 nan 8.190 nan 0.000 0.477 100 F N 4.312 124.235 119.950 -0.045 0.000 2.685 100 F HA 0.190 4.728 4.527 0.017 0.000 0.349 100 F C 1.515 177.334 175.800 0.030 0.000 1.294 100 F CA -0.155 57.801 58.000 -0.073 0.000 1.201 100 F CB 0.089 39.016 39.000 -0.121 0.000 1.615 100 F HN 0.625 nan 8.300 nan 0.000 0.674 101 A N 1.880 124.733 122.820 0.055 0.000 1.930 101 A HA -0.014 4.316 4.320 0.017 0.000 0.215 101 A C 0.038 177.373 177.584 -0.415 0.000 1.176 101 A CA 0.767 52.646 52.037 -0.263 0.000 0.632 101 A CB -0.181 18.486 19.000 -0.555 0.000 0.819 101 A HN 0.538 nan 8.150 nan 0.000 0.445 102 Y N -1.560 118.807 120.300 0.112 0.000 2.345 102 Y HA 0.455 5.015 4.550 0.016 0.000 0.331 102 Y C -1.092 174.846 175.900 0.063 0.000 0.959 102 Y CA -0.976 57.174 58.100 0.083 0.000 1.204 102 Y CB 0.730 39.157 38.460 -0.056 0.000 1.135 102 Y HN 0.264 nan 8.280 nan 0.000 0.477 103 W N 1.978 123.296 121.300 0.030 0.000 2.478 103 W HA 0.658 5.328 4.660 0.017 0.000 0.318 103 W C 0.626 177.173 176.519 0.047 0.000 1.062 103 W CA -1.052 56.281 57.345 -0.019 0.000 1.210 103 W CB 1.472 30.857 29.460 -0.125 0.000 1.325 103 W HN 0.674 nan 8.180 nan 0.000 0.496 104 G N 1.226 110.177 108.800 0.252 0.000 2.683 104 G HA2 0.137 4.107 3.960 0.017 0.000 0.260 104 G HA3 0.137 4.107 3.960 0.017 0.000 0.260 104 G C 0.640 175.742 174.900 0.336 0.000 1.238 104 G CA -0.374 44.862 45.100 0.226 0.000 0.934 104 G HN 0.673 nan 8.290 nan 0.000 0.534 105 Q N -1.053 118.894 119.800 0.245 0.000 2.435 105 Q HA 0.339 4.689 4.340 0.017 0.000 0.207 105 Q C 1.037 177.196 176.000 0.265 0.000 0.956 105 Q CA 0.458 56.410 55.803 0.248 0.000 0.917 105 Q CB -0.051 28.773 28.738 0.143 0.000 0.997 105 Q HN 1.475 nan 8.270 nan 0.000 0.497 106 G N 0.204 109.114 108.800 0.184 0.000 2.777 106 G HA2 -0.180 3.790 3.960 0.017 0.000 0.686 106 G HA3 -0.180 3.790 3.960 0.017 0.000 0.686 106 G C -0.799 174.078 174.900 -0.039 0.000 1.177 106 G CA -0.209 44.808 45.100 -0.139 0.000 0.775 106 G HN 0.240 nan 8.290 nan 0.000 0.613 107 T N 2.130 116.684 114.554 -0.000 0.000 2.779 107 T HA 0.592 4.952 4.350 0.017 0.000 0.280 107 T C 0.613 175.347 174.700 0.057 0.000 0.987 107 T CA -0.629 61.498 62.100 0.046 0.000 0.966 107 T CB 0.785 69.704 68.868 0.084 0.000 0.933 107 T HN 0.800 nan 8.240 nan 0.000 0.442 108 L N 5.747 126.995 121.223 0.043 0.000 2.367 108 L HA 0.517 4.866 4.340 0.017 0.000 0.275 108 L C -0.774 176.145 176.870 0.083 0.000 1.129 108 L CA -0.405 54.475 54.840 0.068 0.000 0.839 108 L CB 0.948 43.033 42.059 0.043 0.000 1.133 108 L HN 0.437 nan 8.230 nan 0.000 0.453 109 V N 3.573 123.572 119.914 0.142 0.000 2.407 109 V HA 0.288 4.418 4.120 0.017 0.000 0.291 109 V C -0.139 176.034 176.094 0.133 0.000 1.018 109 V CA -0.522 61.833 62.300 0.091 0.000 0.842 109 V CB 1.895 33.706 31.823 -0.020 0.000 0.996 109 V HN 0.766 nan 8.190 nan 0.000 0.426 110 T N 4.571 119.194 114.554 0.115 0.000 2.743 110 T HA 0.446 4.806 4.350 0.017 0.000 0.292 110 T C -0.152 174.640 174.700 0.153 0.000 0.972 110 T CA -0.366 61.831 62.100 0.163 0.000 0.967 110 T CB 1.343 70.331 68.868 0.200 0.000 0.926 110 T HN 0.290 nan 8.240 nan 0.000 0.459 111 V N 3.606 123.598 119.914 0.129 0.000 2.348 111 V HA 0.604 4.734 4.120 0.017 0.000 0.270 111 V C 0.262 176.399 176.094 0.071 0.000 1.037 111 V CA -0.204 62.145 62.300 0.082 0.000 0.872 111 V CB 0.976 32.828 31.823 0.048 0.000 1.002 111 V HN 0.922 nan 8.190 nan 0.000 0.464 112 S N 2.918 118.646 115.700 0.047 0.000 2.533 112 S HA 0.651 5.131 4.470 0.017 0.000 0.271 112 S C 0.682 175.181 174.600 -0.168 0.000 1.143 112 S CA 0.198 58.340 58.200 -0.096 0.000 0.891 112 S CB 2.015 65.103 63.200 -0.187 0.000 1.105 112 S HN 0.848 nan 8.310 nan 0.000 0.468 113 A N 2.589 125.283 122.820 -0.211 0.000 2.119 113 A HA 0.578 4.908 4.320 0.017 0.000 0.216 113 A C 1.142 178.578 177.584 -0.248 0.000 1.152 113 A CA 0.850 52.781 52.037 -0.177 0.000 0.708 113 A CB -0.654 18.264 19.000 -0.137 0.000 0.805 113 A HN 1.186 nan 8.150 nan 0.000 0.460 114 A N 0.716 123.247 122.820 -0.481 0.000 2.483 114 A HA 0.438 4.768 4.320 0.017 0.000 0.238 114 A C 0.336 177.727 177.584 -0.321 0.000 1.070 114 A CA -0.096 51.613 52.037 -0.547 0.000 0.770 114 A CB 0.238 18.596 19.000 -1.070 0.000 1.008 114 A HN 0.282 nan 8.150 nan 0.000 0.497 115 K N 0.820 121.155 120.400 -0.108 0.000 2.109 115 K HA 0.368 4.698 4.320 0.017 0.000 0.243 115 K C 0.237 176.971 176.600 0.224 0.000 1.006 115 K CA -0.350 55.971 56.287 0.058 0.000 0.917 115 K CB 0.243 32.770 32.500 0.044 0.000 1.081 115 K HN 0.680 nan 8.250 nan 0.000 0.468 116 T N 1.986 116.704 114.554 0.273 0.000 2.934 116 T HA 0.119 4.479 4.350 0.017 0.000 0.306 116 T C -0.194 174.662 174.700 0.259 0.000 1.042 116 T CA 0.500 62.792 62.100 0.319 0.000 1.145 116 T CB 0.029 69.019 68.868 0.203 0.000 0.982 116 T HN 0.388 nan 8.240 nan 0.000 0.544 117 T N 2.266 117.013 114.554 0.321 0.000 3.071 117 T HA 0.585 4.945 4.350 0.017 0.000 0.311 117 T C -0.113 174.710 174.700 0.205 0.000 1.042 117 T CA -0.777 61.453 62.100 0.217 0.000 1.028 117 T CB 1.471 70.443 68.868 0.173 0.000 1.068 117 T HN 0.763 nan 8.240 nan 0.000 0.451 118 A N 4.894 127.808 122.820 0.157 0.000 2.407 118 A HA 0.707 5.037 4.320 0.017 0.000 0.248 118 A C -2.102 175.486 177.584 0.007 0.000 1.082 118 A CA -1.190 50.914 52.037 0.112 0.000 0.785 118 A CB -0.244 18.820 19.000 0.106 0.000 1.020 118 A HN 0.543 nan 8.150 nan 0.000 0.489 119 P HA 0.250 nan 4.420 nan 0.000 0.276 119 P C -0.571 176.669 177.300 -0.100 0.000 1.261 119 P CA -0.281 62.789 63.100 -0.049 0.000 0.800 119 P CB 0.824 32.448 31.700 -0.127 0.000 1.066 120 S N -0.275 115.320 115.700 -0.174 0.000 2.489 120 S HA 0.389 4.869 4.470 0.017 0.000 0.291 120 S C -0.156 174.070 174.600 -0.622 0.000 1.151 120 S CA -0.649 57.314 58.200 -0.396 0.000 1.082 120 S CB 0.928 63.850 63.200 -0.463 0.000 1.019 120 S HN 0.200 nan 8.310 nan 0.000 0.492 121 V N 4.327 123.907 119.914 -0.556 0.000 2.293 121 V HA 0.329 4.459 4.120 0.017 0.000 0.275 121 V C -1.409 174.489 176.094 -0.326 0.000 1.021 121 V CA -0.629 61.440 62.300 -0.386 0.000 0.815 121 V CB -0.159 31.538 31.823 -0.211 0.000 1.025 121 V HN 0.761 nan 8.190 nan 0.000 0.448 122 Y N 6.593 126.903 120.300 0.016 0.000 2.330 122 Y HA 0.543 5.087 4.550 -0.009 0.000 0.336 122 Y C -1.954 173.971 175.900 0.041 0.000 1.036 122 Y CA -3.383 54.734 58.100 0.030 0.000 1.125 122 Y CB 1.146 39.626 38.460 0.034 0.000 1.194 122 Y HN 0.397 nan 8.280 nan 0.000 0.469 123 P HA 0.286 nan 4.420 nan 0.000 0.277 123 P C -0.977 176.419 177.300 0.159 0.000 1.240 123 P CA -0.324 62.880 63.100 0.173 0.000 0.798 123 P CB 1.546 33.341 31.700 0.158 0.000 0.979 124 L N 1.619 122.926 121.223 0.141 0.000 2.366 124 L HA 0.527 4.877 4.340 0.017 0.000 0.266 124 L C 0.412 177.299 176.870 0.028 0.000 1.010 124 L CA -0.797 54.096 54.840 0.088 0.000 0.879 124 L CB 1.241 43.355 42.059 0.092 0.000 1.228 124 L HN 0.356 nan 8.230 nan 0.000 0.439 125 A N 4.291 127.134 122.820 0.039 0.000 2.327 125 A HA 0.751 5.081 4.320 0.017 0.000 0.283 125 A C -2.262 175.333 177.584 0.018 0.000 1.127 125 A CA -1.299 50.751 52.037 0.022 0.000 0.810 125 A CB 0.027 19.114 19.000 0.145 0.000 1.066 125 A HN 0.397 nan 8.150 nan 0.000 0.492 126 P HA 0.150 nan 4.420 nan 0.000 0.266 126 P C 0.179 177.522 177.300 0.071 0.000 1.186 126 P CA -0.042 63.075 63.100 0.028 0.000 0.767 126 P CB 0.205 31.938 31.700 0.056 0.000 0.820 127 V N 0.836 120.779 119.914 0.048 0.000 3.096 127 V HA 0.093 4.223 4.120 0.017 0.000 0.306 127 V C 0.544 176.673 176.094 0.059 0.000 1.088 127 V CA -0.682 61.646 62.300 0.047 0.000 1.129 127 V CB -0.381 31.460 31.823 0.029 0.000 1.014 127 V HN 0.620 nan 8.190 nan 0.000 0.486 132 T N 0.542 115.111 114.554 0.024 0.000 2.791 132 T HA 0.870 5.230 4.350 0.017 0.000 0.288 132 T C 0.337 175.049 174.700 0.021 0.000 0.999 132 T CA -0.287 61.826 62.100 0.022 0.000 0.952 132 T CB 0.870 69.748 68.868 0.016 0.000 0.938 132 T HN 1.515 nan 8.240 nan 0.000 0.444 133 G N 0.499 109.313 108.800 0.024 0.000 2.523 133 G HA2 0.499 4.469 3.960 0.017 0.000 0.291 133 G HA3 0.499 4.469 3.960 0.017 0.000 0.291 133 G C 0.794 175.707 174.900 0.022 0.000 1.450 133 G CA 0.401 45.513 45.100 0.021 0.000 0.790 133 G HN 0.842 nan 8.290 nan 0.000 0.496 134 S N -0.552 115.158 115.700 0.018 0.000 2.357 134 S HA 0.144 4.624 4.470 0.017 0.000 0.221 134 S C 1.221 175.832 174.600 0.018 0.000 1.031 134 S CA 1.154 59.363 58.200 0.016 0.000 0.982 134 S CB -0.099 63.108 63.200 0.011 0.000 0.853 134 S HN 0.578 nan 8.310 nan 0.000 0.458 135 S N 0.532 116.241 115.700 0.014 0.000 2.565 135 S HA 0.685 5.165 4.470 0.017 0.000 0.290 135 S C -0.864 173.742 174.600 0.011 0.000 1.150 135 S CA -0.635 57.569 58.200 0.007 0.000 1.058 135 S CB 1.982 65.179 63.200 -0.004 0.000 1.032 135 S HN 0.318 nan 8.310 nan 0.000 0.510 136 V N 3.000 122.915 119.914 0.002 0.000 2.604 136 V HA 0.621 4.751 4.120 0.017 0.000 0.305 136 V C -0.647 175.386 176.094 -0.102 0.000 1.043 136 V CA -0.190 62.102 62.300 -0.013 0.000 0.888 136 V CB 2.113 33.977 31.823 0.068 0.000 0.995 136 V HN 0.905 nan 8.190 nan 0.000 0.429 137 T N 8.049 122.530 114.554 -0.122 0.000 2.794 137 T HA 0.614 4.974 4.350 0.017 0.000 0.280 137 T C -0.464 174.084 174.700 -0.253 0.000 0.987 137 T CA -0.247 61.753 62.100 -0.165 0.000 0.993 137 T CB 0.887 69.710 68.868 -0.076 0.000 0.939 137 T HN 0.519 nan 8.240 nan 0.000 0.449 138 L N 1.990 122.989 121.223 -0.374 0.000 2.322 138 L HA 0.901 5.251 4.340 0.017 0.000 0.269 138 L C 0.662 177.401 176.870 -0.218 0.000 1.012 138 L CA -1.055 53.540 54.840 -0.409 0.000 0.815 138 L CB 1.844 43.499 42.059 -0.673 0.000 1.295 138 L HN 0.737 nan 8.230 nan 0.000 0.438 139 G N -0.470 108.329 108.800 -0.001 0.000 2.605 139 G HA2 0.574 4.544 3.960 0.017 0.000 0.296 139 G HA3 0.574 4.544 3.960 0.017 0.000 0.296 139 G C -2.019 173.121 174.900 0.399 0.000 1.304 139 G CA -0.390 44.843 45.100 0.220 0.000 0.941 139 G HN 0.655 nan 8.290 nan 0.000 0.475 140 c N 0.924 119.759 118.600 0.393 0.000 2.608 140 c HA 0.780 5.359 4.570 0.017 0.000 0.325 140 c C -1.211 172.967 174.090 0.148 0.000 1.147 140 c CA -0.713 55.742 56.329 0.210 0.000 1.359 140 c CB 0.524 43.014 42.510 -0.033 0.000 1.912 140 c HN 0.805 nan 8.230 nan 0.000 0.466 141 L N 6.410 127.711 121.223 0.130 0.000 2.333 141 L HA 0.801 5.151 4.340 0.017 0.000 0.280 141 L C -0.879 176.026 176.870 0.057 0.000 1.004 141 L CA -0.071 54.851 54.840 0.137 0.000 0.820 141 L CB 1.853 44.041 42.059 0.215 0.000 1.247 141 L HN 0.551 nan 8.230 nan 0.000 0.416 142 V N 5.172 125.119 119.914 0.056 0.000 2.350 142 V HA 0.529 4.659 4.120 0.017 0.000 0.285 142 V C -0.297 175.879 176.094 0.138 0.000 1.014 142 V CA -0.681 61.626 62.300 0.012 0.000 0.831 142 V CB 1.206 33.015 31.823 -0.022 0.000 1.000 142 V HN 0.750 nan 8.190 nan 0.000 0.433 143 K N 3.252 123.699 120.400 0.078 0.000 2.378 143 K HA 0.655 4.985 4.320 0.017 0.000 0.252 143 K C 0.411 177.075 176.600 0.107 0.000 0.931 143 K CA 0.101 56.462 56.287 0.124 0.000 0.794 143 K CB 1.840 34.439 32.500 0.165 0.000 1.181 143 K HN 1.011 nan 8.250 nan 0.000 0.425 144 G N 3.576 112.421 108.800 0.076 0.000 2.341 144 G HA2 -0.257 3.713 3.960 0.017 0.000 0.278 144 G HA3 -0.257 3.713 3.960 0.017 0.000 0.278 144 G C -0.906 174.042 174.900 0.081 0.000 1.111 144 G CA 0.696 45.821 45.100 0.041 0.000 0.982 144 G HN 0.655 nan 8.290 nan 0.000 0.502 145 Y N -1.826 118.487 120.300 0.020 0.000 2.587 145 Y HA 0.903 5.456 4.550 0.005 0.000 0.337 145 Y C -0.504 175.521 175.900 0.209 0.000 1.065 145 Y CA -2.978 55.079 58.100 -0.073 0.000 1.126 145 Y CB 1.672 39.877 38.460 -0.424 0.000 1.279 145 Y HN 0.571 nan 8.280 nan 0.000 0.489 146 F N 2.660 122.722 119.950 0.188 0.000 2.680 146 F HA 0.477 5.012 4.527 0.013 0.000 0.315 146 F C -2.935 173.100 175.800 0.392 0.000 1.099 146 F CA -1.798 56.380 58.000 0.297 0.000 1.033 146 F CB 1.887 40.998 39.000 0.184 0.000 1.285 146 F HN 0.463 nan 8.300 nan 0.000 0.457 147 P HA 0.186 nan 4.420 nan 0.000 0.297 147 P C -0.934 176.245 177.300 -0.202 0.000 1.303 147 P CA -0.127 62.406 63.100 -0.945 0.000 0.753 147 P CB 0.877 32.114 31.700 -0.772 0.000 1.281 148 E N 0.031 120.000 120.200 -0.386 0.000 2.373 148 E HA 0.278 4.638 4.350 0.017 0.000 0.263 148 E C -1.711 174.819 176.600 -0.116 0.000 1.073 148 E CA -1.170 55.109 56.400 -0.202 0.000 0.894 148 E CB -0.123 29.336 29.700 -0.402 0.000 1.008 148 E HN 0.458 nan 8.360 nan 0.000 0.420 149 P HA 0.258 nan 4.420 nan 0.000 0.288 149 P C -0.947 176.320 177.300 -0.056 0.000 1.300 149 P CA -0.648 62.428 63.100 -0.041 0.000 0.910 149 P CB 1.239 32.898 31.700 -0.068 0.000 1.256 150 V N -2.261 117.529 119.914 -0.206 0.000 2.732 150 V HA 0.835 4.965 4.120 0.017 0.000 0.310 150 V C 0.010 176.004 176.094 -0.167 0.000 1.053 150 V CA -0.501 61.631 62.300 -0.280 0.000 0.957 150 V CB 0.998 32.475 31.823 -0.575 0.000 1.018 150 V HN 0.822 nan 8.190 nan 0.000 0.452 151 T N 2.266 116.732 114.554 -0.146 0.000 2.888 151 T HA 0.765 5.125 4.350 0.017 0.000 0.284 151 T C -0.739 173.875 174.700 -0.144 0.000 1.017 151 T CA -0.644 61.386 62.100 -0.117 0.000 1.022 151 T CB 1.646 70.458 68.868 -0.094 0.000 1.013 151 T HN 1.053 nan 8.240 nan 0.000 0.465 152 L N 2.490 123.628 121.223 -0.140 0.000 2.431 152 L HA 0.771 5.121 4.340 0.017 0.000 0.266 152 L C -0.573 176.173 176.870 -0.206 0.000 0.978 152 L CA -0.414 54.301 54.840 -0.208 0.000 0.822 152 L CB 2.229 44.156 42.059 -0.220 0.000 1.310 152 L HN 1.204 nan 8.230 nan 0.000 0.409 153 T N -0.835 113.554 114.554 -0.275 0.000 2.896 153 T HA 0.538 4.897 4.350 0.017 0.000 0.297 153 T C -1.516 172.992 174.700 -0.320 0.000 1.108 153 T CA -0.577 61.408 62.100 -0.191 0.000 1.004 153 T CB 1.278 70.096 68.868 -0.084 0.000 1.159 153 T HN 0.524 nan 8.240 nan 0.000 0.499 154 W N 1.642 122.929 121.300 -0.021 0.000 2.376 154 W HA 0.534 5.174 4.660 -0.033 0.000 0.312 154 W C 0.116 176.630 176.519 -0.008 0.000 1.060 154 W CA -0.334 57.001 57.345 -0.017 0.000 1.221 154 W CB 0.832 30.277 29.460 -0.025 0.000 1.281 154 W HN 0.811 nan 8.180 nan 0.000 0.456 155 N N 2.570 121.405 118.700 0.224 0.000 2.714 155 N HA -0.234 4.516 4.740 0.017 0.000 0.253 155 N C 0.154 175.709 175.510 0.076 0.000 1.024 155 N CA 1.614 54.745 53.050 0.136 0.000 0.726 155 N CB -1.614 36.959 38.487 0.144 0.000 0.908 155 N HN 0.571 nan 8.380 nan 0.000 0.542 156 S N -2.599 113.120 115.700 0.032 0.000 3.521 156 S HA -0.191 4.289 4.470 0.017 0.000 0.328 156 S C 1.423 176.032 174.600 0.014 0.000 1.165 156 S CA 1.910 60.114 58.200 0.007 0.000 0.941 156 S CB -1.522 61.684 63.200 0.009 0.000 0.951 156 S HN 1.641 nan 8.310 nan 0.000 0.539 157 G N -0.190 108.630 108.800 0.034 0.000 2.225 157 G HA2 -0.362 3.608 3.960 0.017 0.000 0.254 157 G HA3 -0.362 3.608 3.960 0.017 0.000 0.254 157 G C 0.952 175.882 174.900 0.050 0.000 0.988 157 G CA 0.946 46.069 45.100 0.038 0.000 0.625 157 G HN 1.719 nan 8.290 nan 0.000 0.527 158 S N -0.998 114.734 115.700 0.054 0.000 2.507 158 S HA 0.363 4.843 4.470 0.017 0.000 0.235 158 S C 0.887 175.521 174.600 0.055 0.000 0.988 158 S CA 1.265 59.494 58.200 0.047 0.000 0.944 158 S CB 0.263 63.489 63.200 0.044 0.000 0.762 158 S HN 1.152 nan 8.310 nan 0.000 0.526 159 L N 1.751 123.026 121.223 0.087 0.000 2.295 159 L HA 0.585 4.935 4.340 0.017 0.000 0.281 159 L C 0.154 177.075 176.870 0.085 0.000 1.018 159 L CA 0.025 54.910 54.840 0.076 0.000 0.841 159 L CB 1.412 43.528 42.059 0.095 0.000 1.218 159 L HN 0.102 nan 8.230 nan 0.000 0.424 160 S N 0.597 116.318 115.700 0.035 0.000 2.589 160 S HA 0.229 4.709 4.470 0.017 0.000 0.235 160 S C 0.566 175.156 174.600 -0.018 0.000 1.051 160 S CA -0.108 58.108 58.200 0.027 0.000 0.978 160 S CB 0.400 63.609 63.200 0.016 0.000 0.929 160 S HN 0.567 nan 8.310 nan 0.000 0.523 161 S N -0.022 115.652 115.700 -0.043 0.000 2.690 161 S HA 0.559 5.039 4.470 0.017 0.000 0.291 161 S C 1.103 175.630 174.600 -0.122 0.000 1.138 161 S CA 0.369 58.522 58.200 -0.079 0.000 1.013 161 S CB 0.947 64.110 63.200 -0.061 0.000 1.053 161 S HN 0.763 nan 8.310 nan 0.000 0.539 162 G N 0.491 109.195 108.800 -0.160 0.000 2.175 162 G HA2 -0.206 3.764 3.960 0.017 0.000 0.265 162 G HA3 -0.206 3.764 3.960 0.017 0.000 0.265 162 G C 0.038 174.772 174.900 -0.276 0.000 0.979 162 G CA 0.474 45.455 45.100 -0.198 0.000 0.663 162 G HN 0.872 nan 8.290 nan 0.000 0.533 163 V N 1.503 121.249 119.914 -0.280 0.000 2.567 163 V HA 0.603 4.733 4.120 0.017 0.000 0.289 163 V C 0.149 176.008 176.094 -0.392 0.000 1.049 163 V CA -0.736 61.439 62.300 -0.209 0.000 0.969 163 V CB 1.649 33.471 31.823 -0.000 0.000 0.995 163 V HN 0.352 nan 8.190 nan 0.000 0.471 164 H N 1.762 120.805 119.070 -0.045 0.000 2.823 164 H HA 0.409 4.970 4.556 0.009 0.000 0.332 164 H C -0.736 174.424 175.328 -0.279 0.000 0.980 164 H CA -0.375 55.522 56.048 -0.253 0.000 1.286 164 H CB 2.042 31.582 29.762 -0.369 0.000 1.541 164 H HN 0.571 nan 8.280 nan 0.000 0.521 165 T N 5.001 119.447 114.554 -0.180 0.000 2.772 165 T HA 0.342 4.701 4.350 0.017 0.000 0.288 165 T C 0.080 174.682 174.700 -0.163 0.000 0.994 165 T CA -0.514 61.551 62.100 -0.059 0.000 0.951 165 T CB 0.227 69.109 68.868 0.023 0.000 0.933 165 T HN 0.166 nan 8.240 nan 0.000 0.447 166 F N 3.367 123.384 119.950 0.110 0.000 2.379 166 F HA 0.443 5.015 4.527 0.074 0.000 0.332 166 F C -1.737 174.113 175.800 0.083 0.000 1.096 166 F CA -2.569 55.484 58.000 0.089 0.000 1.105 166 F CB 0.117 39.164 39.000 0.079 0.000 1.189 166 F HN 0.321 nan 8.300 nan 0.000 0.515 167 P HA 0.092 nan 4.420 nan 0.000 0.266 167 P C -0.813 176.603 177.300 0.193 0.000 1.195 167 P CA -0.245 62.958 63.100 0.171 0.000 0.768 167 P CB 0.331 32.116 31.700 0.141 0.000 0.838 168 A N 2.876 125.805 122.820 0.182 0.000 2.540 168 A HA 0.382 4.712 4.320 0.017 0.000 0.239 168 A C 0.440 178.163 177.584 0.231 0.000 1.061 168 A CA 0.042 52.213 52.037 0.224 0.000 0.758 168 A CB -0.431 18.693 19.000 0.207 0.000 0.991 168 A HN 0.480 nan 8.150 nan 0.000 0.502 169 V N 0.877 120.906 119.914 0.193 0.000 3.113 169 V HA 0.784 4.914 4.120 0.017 0.000 0.316 169 V C -0.271 175.823 176.094 0.000 0.000 1.125 169 V CA -1.133 61.233 62.300 0.110 0.000 1.026 169 V CB 1.592 33.449 31.823 0.057 0.000 1.080 169 V HN 0.729 nan 8.190 nan 0.000 0.444 170 L N 2.006 123.170 121.223 -0.099 0.000 2.282 170 L HA 0.630 4.980 4.340 0.017 0.000 0.288 170 L C -0.128 176.649 176.870 -0.155 0.000 1.033 170 L CA 0.051 54.740 54.840 -0.251 0.000 0.807 170 L CB 1.367 43.261 42.059 -0.276 0.000 1.209 170 L HN 0.824 nan 8.230 nan 0.000 0.423 171 Q N 2.859 122.558 119.800 -0.169 0.000 2.295 171 Q HA 0.441 4.791 4.340 0.017 0.000 0.259 171 Q C -0.805 175.123 176.000 -0.120 0.000 0.966 171 Q CA -0.143 55.596 55.803 -0.107 0.000 0.763 171 Q CB 1.713 30.413 28.738 -0.063 0.000 1.283 171 Q HN 0.897 nan 8.270 nan 0.000 0.445 172 S N 1.119 116.754 115.700 -0.108 0.000 3.702 172 S HA -0.203 4.276 4.470 0.017 0.000 0.632 172 S C 0.799 175.300 174.600 -0.164 0.000 2.310 172 S CA 0.798 58.924 58.200 -0.124 0.000 2.959 172 S CB -1.510 61.616 63.200 -0.122 0.000 0.308 172 S HN 1.454 nan 8.310 nan 0.000 1.426 173 G N 0.157 108.834 108.800 -0.206 0.000 3.206 173 G HA2 -0.258 3.712 3.960 0.017 0.000 0.217 173 G HA3 -0.258 3.712 3.960 0.017 0.000 0.217 173 G C -0.186 174.533 174.900 -0.301 0.000 1.350 173 G CA 0.485 45.440 45.100 -0.241 0.000 0.836 173 G HN 1.209 nan 8.290 nan 0.000 0.548 174 L N -0.512 120.549 121.223 -0.270 0.000 2.350 174 L HA 0.697 5.047 4.340 0.017 0.000 0.260 174 L C -0.485 176.163 176.870 -0.372 0.000 1.015 174 L CA -1.383 53.323 54.840 -0.222 0.000 0.821 174 L CB 1.884 43.886 42.059 -0.095 0.000 1.370 174 L HN 0.217 nan 8.230 nan 0.000 0.416 175 Y N -0.252 119.839 120.300 -0.348 0.000 2.335 175 Y HA 0.504 5.060 4.550 0.010 0.000 0.323 175 Y C 0.362 175.958 175.900 -0.506 0.000 1.224 175 Y CA -0.173 57.600 58.100 -0.544 0.000 1.241 175 Y CB 1.849 39.712 38.460 -0.994 0.000 1.235 175 Y HN 0.375 nan 8.280 nan 0.000 0.492 176 T N 4.105 118.628 114.554 -0.052 0.000 2.912 176 T HA 0.615 4.975 4.350 0.017 0.000 0.299 176 T C -1.511 173.305 174.700 0.193 0.000 1.052 176 T CA -0.725 61.431 62.100 0.094 0.000 0.996 176 T CB 1.359 70.267 68.868 0.066 0.000 1.070 176 T HN 0.577 nan 8.240 nan 0.000 0.465 177 L N 2.011 123.393 121.223 0.266 0.000 2.376 177 L HA 0.914 5.264 4.340 0.017 0.000 0.258 177 L C -1.041 175.945 176.870 0.193 0.000 1.013 177 L CA -0.479 54.507 54.840 0.244 0.000 0.822 177 L CB 2.126 44.356 42.059 0.286 0.000 1.388 177 L HN 0.820 nan 8.230 nan 0.000 0.413 178 S N 1.296 117.129 115.700 0.221 0.000 2.588 178 S HA 0.801 5.281 4.470 0.017 0.000 0.275 178 S C -1.015 173.818 174.600 0.388 0.000 1.130 178 S CA -0.628 57.708 58.200 0.226 0.000 0.855 178 S CB 1.778 65.054 63.200 0.127 0.000 1.116 178 S HN 0.780 nan 8.310 nan 0.000 0.472 179 S N 0.720 116.641 115.700 0.368 0.000 2.549 179 S HA 0.818 5.298 4.470 0.017 0.000 0.280 179 S C -0.921 174.002 174.600 0.538 0.000 1.109 179 S CA -0.334 58.146 58.200 0.468 0.000 0.905 179 S CB 1.419 64.828 63.200 0.349 0.000 1.081 179 S HN 1.558 nan 8.310 nan 0.000 0.477 180 S N 2.140 118.135 115.700 0.491 0.000 2.536 180 S HA 0.833 5.313 4.470 0.017 0.000 0.298 180 S C -1.129 173.485 174.600 0.023 0.000 1.083 180 S CA -0.739 57.627 58.200 0.276 0.000 0.995 180 S CB 1.567 64.934 63.200 0.280 0.000 1.058 180 S HN 1.030 nan 8.310 nan 0.000 0.488 181 V N 2.196 121.894 119.914 -0.360 0.000 2.525 181 V HA 0.655 4.785 4.120 0.017 0.000 0.299 181 V C -0.994 174.852 176.094 -0.414 0.000 1.034 181 V CA -0.095 61.849 62.300 -0.593 0.000 0.863 181 V CB 1.987 32.973 31.823 -1.395 0.000 0.999 181 V HN 1.124 nan 8.190 nan 0.000 0.423 182 T N 6.745 121.145 114.554 -0.257 0.000 2.756 182 T HA 0.629 4.989 4.350 0.017 0.000 0.290 182 T C -0.390 174.219 174.700 -0.152 0.000 0.985 182 T CA -0.274 61.724 62.100 -0.169 0.000 0.955 182 T CB 1.170 69.992 68.868 -0.077 0.000 0.930 182 T HN 0.985 nan 8.240 nan 0.000 0.451 183 V N 0.914 120.747 119.914 -0.134 0.000 3.001 183 V HA 0.838 4.968 4.120 0.017 0.000 0.314 183 V C 0.395 176.474 176.094 -0.025 0.000 1.099 183 V CA -1.302 60.950 62.300 -0.079 0.000 0.989 183 V CB 1.393 33.170 31.823 -0.075 0.000 1.040 183 V HN 0.877 nan 8.190 nan 0.000 0.434 184 T N 0.213 114.765 114.554 -0.004 0.000 2.934 184 T HA 0.105 4.465 4.350 0.017 0.000 0.306 184 T C 1.160 175.887 174.700 0.045 0.000 1.042 184 T CA 0.598 62.708 62.100 0.016 0.000 1.145 184 T CB 0.687 69.562 68.868 0.013 0.000 0.982 184 T HN 0.883 nan 8.240 nan 0.000 0.544 185 S N 2.264 117.993 115.700 0.049 0.000 2.419 185 S HA -0.121 4.359 4.470 0.017 0.000 0.233 185 S C 2.316 176.961 174.600 0.075 0.000 1.016 185 S CA 1.214 59.461 58.200 0.079 0.000 0.974 185 S CB -0.484 62.753 63.200 0.061 0.000 0.786 185 S HN 0.917 nan 8.310 nan 0.000 0.492 186 S N 1.230 116.958 115.700 0.047 0.000 2.423 186 S HA -0.085 4.395 4.470 0.017 0.000 0.231 186 S C 1.898 176.521 174.600 0.039 0.000 1.014 186 S CA 1.215 59.434 58.200 0.031 0.000 0.965 186 S CB -0.790 62.421 63.200 0.018 0.000 0.785 186 S HN 0.516 nan 8.310 nan 0.000 0.495 187 T N 0.328 114.923 114.554 0.068 0.000 2.643 187 T HA -0.089 4.270 4.350 0.017 0.000 0.264 187 T C 0.259 175.041 174.700 0.136 0.000 1.045 187 T CA 1.042 63.196 62.100 0.090 0.000 1.155 187 T CB -0.207 68.720 68.868 0.098 0.000 0.863 187 T HN 0.661 nan 8.240 nan 0.000 0.420 188 W N 2.731 124.019 121.300 -0.020 0.000 2.573 188 W HA 0.446 5.133 4.660 0.045 0.000 0.326 188 W C -2.397 174.116 176.519 -0.009 0.000 1.049 188 W CA -2.405 54.931 57.345 -0.015 0.000 1.220 188 W CB 1.512 30.955 29.460 -0.028 0.000 1.373 188 W HN -0.054 nan 8.180 nan 0.000 0.507 189 P HA -0.013 nan 4.420 nan 0.000 0.255 189 P C 1.144 178.145 177.300 -0.499 0.000 1.248 189 P CA 0.768 63.083 63.100 -1.308 0.000 0.807 189 P CB 0.351 31.279 31.700 -1.287 0.000 1.150 190 S N 0.057 115.602 115.700 -0.258 0.000 2.378 190 S HA -0.201 4.279 4.470 0.017 0.000 0.221 190 S C 0.995 175.558 174.600 -0.063 0.000 1.037 190 S CA 0.981 59.106 58.200 -0.125 0.000 1.069 190 S CB -1.411 61.748 63.200 -0.067 0.000 1.006 190 S HN 0.237 nan 8.310 nan 0.000 0.423 191 Q N 2.377 122.176 119.800 -0.002 0.000 2.288 191 Q HA 0.440 4.790 4.340 0.017 0.000 0.258 191 Q C 0.202 176.275 176.000 0.122 0.000 0.957 191 Q CA -0.362 55.472 55.803 0.053 0.000 0.919 191 Q CB 1.079 29.858 28.738 0.068 0.000 1.185 191 Q HN 0.599 nan 8.270 nan 0.000 0.408 192 S N 3.078 118.850 115.700 0.120 0.000 2.589 192 S HA 0.438 4.918 4.470 0.017 0.000 0.265 192 S C -0.001 174.760 174.600 0.268 0.000 1.342 192 S CA -0.394 57.925 58.200 0.198 0.000 1.005 192 S CB 0.545 63.827 63.200 0.136 0.000 0.909 192 S HN 0.551 nan 8.310 nan 0.000 0.555 193 I N 0.993 121.764 120.570 0.336 0.000 2.656 193 I HA 0.383 4.563 4.170 0.017 0.000 0.292 193 I C -0.935 175.367 176.117 0.307 0.000 1.144 193 I CA -0.523 60.941 61.300 0.274 0.000 1.038 193 I CB 2.718 40.798 38.000 0.132 0.000 1.244 193 I HN 0.689 nan 8.210 nan 0.000 0.420 194 T N 3.408 118.167 114.554 0.343 0.000 2.991 194 T HA 0.284 4.644 4.350 0.017 0.000 0.303 194 T C -0.500 174.286 174.700 0.142 0.000 1.015 194 T CA -0.529 61.712 62.100 0.236 0.000 1.007 194 T CB 1.287 70.230 68.868 0.125 0.000 1.034 194 T HN 0.740 nan 8.240 nan 0.000 0.446 195 c N 2.755 121.239 118.600 -0.193 0.000 2.452 195 c HA 0.720 5.300 4.570 0.017 0.000 0.379 195 c C 0.067 173.931 174.090 -0.377 0.000 1.275 195 c CA -0.989 54.882 56.329 -0.764 0.000 2.056 195 c CB -1.130 40.601 42.510 -1.298 0.000 2.506 195 c HN 0.894 nan 8.230 nan 0.000 0.560 196 N N 1.736 120.220 118.700 -0.361 0.000 2.518 196 N HA 0.545 5.295 4.740 0.017 0.000 0.254 196 N C -1.205 174.171 175.510 -0.223 0.000 0.979 196 N CA -0.398 52.525 53.050 -0.213 0.000 0.930 196 N CB 1.766 40.170 38.487 -0.138 0.000 1.152 196 N HN 0.634 nan 8.380 nan 0.000 0.505 197 V N 1.546 121.344 119.914 -0.194 0.000 2.357 197 V HA 0.748 4.878 4.120 0.017 0.000 0.284 197 V C -0.194 175.813 176.094 -0.144 0.000 1.018 197 V CA -0.718 61.468 62.300 -0.191 0.000 0.841 197 V CB 1.150 32.850 31.823 -0.205 0.000 0.991 197 V HN 0.737 nan 8.190 nan 0.000 0.437 198 A N 3.663 126.402 122.820 -0.136 0.000 2.317 198 A HA 0.681 5.011 4.320 0.017 0.000 0.327 198 A C -0.463 177.067 177.584 -0.090 0.000 1.178 198 A CA -0.482 51.494 52.037 -0.102 0.000 0.817 198 A CB 0.672 19.615 19.000 -0.095 0.000 1.189 198 A HN 0.972 nan 8.150 nan 0.000 0.489 199 H N 4.301 123.263 119.070 -0.181 0.000 2.675 199 H HA 0.283 4.852 4.556 0.020 0.000 0.258 199 H C -2.311 172.947 175.328 -0.117 0.000 1.271 199 H CA -1.808 54.123 56.048 -0.195 0.000 1.462 199 H CB 1.507 31.139 29.762 -0.215 0.000 1.467 199 H HN 0.365 nan 8.280 nan 0.000 0.501 200 P HA -0.184 nan 4.420 nan 0.000 0.216 200 P C 1.296 178.393 177.300 -0.337 0.000 1.154 200 P CA 2.036 64.976 63.100 -0.266 0.000 0.865 200 P CB 0.192 31.772 31.700 -0.200 0.000 0.789 201 A N -0.669 121.809 122.820 -0.570 0.000 2.119 201 A HA -0.070 4.259 4.320 0.017 0.000 0.217 201 A C 2.027 179.449 177.584 -0.270 0.000 1.153 201 A CA 1.740 53.543 52.037 -0.391 0.000 0.692 201 A CB -1.006 17.782 19.000 -0.353 0.000 0.799 201 A HN 0.343 nan 8.150 nan 0.000 0.458 202 S N -2.599 112.907 115.700 -0.323 0.000 2.559 202 S HA 0.272 4.752 4.470 0.017 0.000 0.226 202 S C 0.575 175.156 174.600 -0.032 0.000 1.000 202 S CA 0.787 58.967 58.200 -0.033 0.000 0.948 202 S CB -0.210 63.111 63.200 0.200 0.000 0.870 202 S HN 0.730 nan 8.310 nan 0.000 0.497 203 S N 0.487 116.131 115.700 -0.093 0.000 3.490 203 S HA -0.140 4.340 4.470 0.017 0.000 0.301 203 S C 0.241 174.819 174.600 -0.037 0.000 1.233 203 S CA 1.025 59.188 58.200 -0.062 0.000 0.914 203 S CB -2.455 60.721 63.200 -0.039 0.000 1.047 203 S HN 0.742 nan 8.310 nan 0.000 0.602 204 T N 2.399 116.940 114.554 -0.022 0.000 2.869 204 T HA 0.441 4.801 4.350 0.017 0.000 0.295 204 T C 0.080 174.762 174.700 -0.029 0.000 0.987 204 T CA 0.076 62.176 62.100 -0.000 0.000 1.109 204 T CB 0.795 69.695 68.868 0.054 0.000 0.932 204 T HN 0.176 nan 8.240 nan 0.000 0.518 205 K N 2.907 123.285 120.400 -0.036 0.000 2.652 205 K HA 0.503 4.832 4.320 0.017 0.000 0.249 205 K C -1.726 174.844 176.600 -0.050 0.000 0.986 205 K CA -0.492 55.765 56.287 -0.050 0.000 0.867 205 K CB 1.788 34.260 32.500 -0.046 0.000 1.201 205 K HN 0.325 nan 8.250 nan 0.000 0.450 206 V N 3.438 123.311 119.914 -0.068 0.000 2.483 206 V HA 0.293 4.423 4.120 0.017 0.000 0.297 206 V C -0.837 175.211 176.094 -0.077 0.000 1.027 206 V CA -0.902 61.359 62.300 -0.066 0.000 0.855 206 V CB 1.871 33.645 31.823 -0.080 0.000 0.995 206 V HN 0.647 nan 8.190 nan 0.000 0.424 207 D N 4.439 124.808 120.400 -0.052 0.000 2.349 207 D HA 0.392 5.041 4.640 0.017 0.000 0.232 207 D C -0.411 175.876 176.300 -0.021 0.000 1.071 207 D CA -0.576 53.396 54.000 -0.046 0.000 0.832 207 D CB 2.449 43.235 40.800 -0.022 0.000 1.086 207 D HN 0.291 nan 8.370 nan 0.000 0.504 208 K N 2.283 122.667 120.400 -0.027 0.000 2.507 208 K HA 0.166 4.496 4.320 0.017 0.000 0.253 208 K C -0.686 175.956 176.600 0.070 0.000 0.969 208 K CA -0.664 55.632 56.287 0.014 0.000 0.908 208 K CB 0.928 33.422 32.500 -0.009 0.000 1.127 208 K HN 0.095 nan 8.250 nan 0.000 0.437 209 K N 5.238 125.698 120.400 0.100 0.000 2.339 209 K HA 0.201 4.531 4.320 0.017 0.000 0.286 209 K C -0.225 176.491 176.600 0.194 0.000 1.050 209 K CA -0.632 55.747 56.287 0.154 0.000 0.956 209 K CB 0.466 33.048 32.500 0.136 0.000 0.990 209 K HN 0.513 nan 8.250 nan 0.000 0.475 210 I N 5.014 125.735 120.570 0.252 0.000 2.494 210 I HA 0.040 4.220 4.170 0.017 0.000 0.289 210 I C 0.461 176.818 176.117 0.400 0.000 1.106 210 I CA 0.328 61.782 61.300 0.257 0.000 1.369 210 I CB 0.150 38.214 38.000 0.107 0.000 1.410 210 I HN 0.532 nan 8.210 nan 0.000 0.523 211 E N 8.484 128.874 120.200 0.317 0.000 2.175 211 E HA 0.411 4.771 4.350 0.017 0.000 0.278 211 E C -2.144 174.671 176.600 0.358 0.000 0.969 211 E CA -1.718 54.857 56.400 0.292 0.000 0.796 211 E CB 1.380 31.180 29.700 0.168 0.000 1.104 211 E HN 0.327 nan 8.360 nan 0.000 0.395 212 P HA 0.190 nan 4.420 nan 0.000 0.275 212 P C -0.084 177.299 177.300 0.139 0.000 1.228 212 P CA -0.194 63.054 63.100 0.248 0.000 0.786 212 P CB 1.215 32.833 31.700 -0.137 0.000 0.927 213 R N 0.000 120.588 120.500 0.146 0.000 2.786 213 R HA 0.000 4.350 4.340 0.017 0.000 0.208 213 R CA 0.000 56.154 56.100 0.089 0.000 0.921 213 R CB 0.000 30.353 30.300 0.088 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535