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 2vov_1_A DATA FIRST_RESID 47 DATA SEQUENCE GVAEVVETFK NPGTYSSPVI NFKIASPPGP GTPIYGPPRD FSGYNKSYSL DATA SEQUENCE AIGKTSYYDP TTGTKWNDDT ITPVSDGQDI WRGXTHTGKW SFFNGKAGDK DATA SEQUENCE ITLSVQRDAQ EASLKGAHPG FILFWRPEGG PLFWAGTQDL DEGQTALPAD DATA SEQUENCE SDTVIGHVIV QHADWTLQGL PPKADHTAPA GVDTELYPMK PDSYTMYYVD DATA SEQUENCE SGYDADKYVA SKKLIMHPTA FKGLALNDGT AGAFTKSITL PKTGYYMLYV DATA SEQUENCE ANVLEVDDWS VDADGKLTTT GEVWEVPAKG CWVNITISKP 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 47 G HA2 0.000 nan 3.960 nan 0.000 0.244 47 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 47 G C 0.000 174.898 174.900 -0.002 0.000 0.946 47 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 48 V N 0.656 120.552 119.914 -0.031 0.000 3.170 48 V HA 0.818 4.953 4.120 0.025 0.000 0.309 48 V C 0.986 177.014 176.094 -0.111 0.000 1.071 48 V CA -0.299 61.886 62.300 -0.193 0.000 1.063 48 V CB 0.837 32.425 31.823 -0.392 0.000 1.123 48 V HN 1.619 nan 8.190 nan 0.000 0.464 49 A N 1.144 123.880 122.820 -0.139 0.000 2.448 49 A HA 0.373 4.708 4.320 0.025 0.000 0.239 49 A C 0.270 177.846 177.584 -0.014 0.000 1.080 49 A CA 0.074 52.100 52.037 -0.017 0.000 0.779 49 A CB -0.034 19.035 19.000 0.116 0.000 1.026 49 A HN 1.083 nan 8.150 nan 0.000 0.499 50 E N 0.727 120.939 120.200 0.019 0.000 2.199 50 E HA 0.521 4.886 4.350 0.025 0.000 0.265 50 E C -1.700 174.903 176.600 0.005 0.000 0.882 50 E CA -0.569 55.840 56.400 0.014 0.000 0.759 50 E CB 1.516 31.234 29.700 0.029 0.000 1.148 50 E HN 0.371 nan 8.360 nan 0.000 0.412 51 V N 5.064 124.968 119.914 -0.018 0.000 2.370 51 V HA 0.278 4.413 4.120 0.025 0.000 0.279 51 V C -0.344 175.760 176.094 0.018 0.000 1.029 51 V CA -0.699 61.589 62.300 -0.019 0.000 0.870 51 V CB 1.470 33.193 31.823 -0.166 0.000 0.984 51 V HN 0.503 nan 8.190 nan 0.000 0.451 52 V N 5.393 125.275 119.914 -0.054 0.000 2.357 52 V HA 0.466 4.601 4.120 0.025 0.000 0.284 52 V C -0.006 175.968 176.094 -0.200 0.000 1.018 52 V CA -0.674 61.551 62.300 -0.124 0.000 0.841 52 V CB 1.435 33.199 31.823 -0.098 0.000 0.991 52 V HN 0.813 nan 8.190 nan 0.000 0.437 53 E N 2.338 122.347 120.200 -0.319 0.000 2.250 53 E HA 0.493 4.858 4.350 0.025 0.000 0.269 53 E C -0.390 176.036 176.600 -0.290 0.000 1.018 53 E CA -0.547 55.591 56.400 -0.436 0.000 0.873 53 E CB 1.823 31.094 29.700 -0.715 0.000 1.134 53 E HN 0.537 nan 8.360 nan 0.000 0.403 54 T N 1.933 116.363 114.554 -0.206 0.000 2.758 54 T HA 0.233 4.598 4.350 0.025 0.000 0.285 54 T C -0.124 174.558 174.700 -0.031 0.000 0.981 54 T CA -0.546 61.497 62.100 -0.096 0.000 0.965 54 T CB 0.013 68.845 68.868 -0.060 0.000 0.927 54 T HN 0.282 nan 8.240 nan 0.000 0.448 55 F N 3.871 123.717 119.950 -0.172 0.000 2.578 55 F HA 0.366 4.908 4.527 0.025 0.000 0.376 55 F C 0.443 176.193 175.800 -0.083 0.000 1.085 55 F CA 0.107 58.012 58.000 -0.158 0.000 1.260 55 F CB 0.283 39.142 39.000 -0.235 0.000 1.095 55 F HN 0.395 nan 8.300 nan 0.000 0.573 56 K N 4.901 124.746 120.400 -0.925 0.000 2.553 56 K HA 0.336 4.671 4.320 0.025 0.000 0.250 56 K C -1.981 174.079 176.600 -0.900 0.000 0.953 56 K CA -0.882 54.939 56.287 -0.776 0.000 0.800 56 K CB 1.211 33.525 32.500 -0.311 0.000 1.243 56 K HN 0.708 nan 8.250 nan 0.000 0.435 57 N N 4.020 122.264 118.700 -0.760 0.000 2.430 57 N HA 0.426 5.181 4.740 0.025 0.000 0.290 57 N C -2.599 172.796 175.510 -0.192 0.000 1.063 57 N CA -1.294 51.513 53.050 -0.404 0.000 0.883 57 N CB 1.358 39.685 38.487 -0.266 0.000 1.465 57 N HN 0.388 nan 8.380 nan 0.000 0.493 58 P HA 0.583 nan 4.420 nan 0.000 0.272 58 P C -0.105 177.102 177.300 -0.155 0.000 1.223 58 P CA -0.215 62.814 63.100 -0.118 0.000 0.784 58 P CB 0.994 32.647 31.700 -0.079 0.000 0.923 59 G N -0.552 108.167 108.800 -0.135 0.000 2.316 59 G HA2 0.212 4.187 3.960 0.025 0.000 0.296 59 G HA3 0.212 4.187 3.960 0.025 0.000 0.296 59 G C 0.377 175.210 174.900 -0.112 0.000 1.399 59 G CA -0.156 44.858 45.100 -0.143 0.000 0.833 59 G HN 0.328 nan 8.290 nan 0.000 0.565 60 T N -0.245 114.191 114.554 -0.198 0.000 2.821 60 T HA -0.018 4.347 4.350 0.025 0.000 0.267 60 T C 0.670 175.078 174.700 -0.487 0.000 1.046 60 T CA 1.706 63.599 62.100 -0.345 0.000 1.139 60 T CB -0.250 68.232 68.868 -0.642 0.000 0.871 60 T HN 0.338 nan 8.240 nan 0.000 0.454 61 Y N 1.774 122.058 120.300 -0.027 0.000 2.793 61 Y HA 0.385 4.950 4.550 0.025 0.000 0.374 61 Y C 1.295 177.098 175.900 -0.162 0.000 1.135 61 Y CA -1.256 56.777 58.100 -0.111 0.000 1.451 61 Y CB -0.163 38.221 38.460 -0.127 0.000 1.541 61 Y HN 0.118 nan 8.280 nan 0.000 0.546 62 S N -1.885 113.782 115.700 -0.056 0.000 2.568 62 S HA 0.089 4.574 4.470 0.025 0.000 0.232 62 S C 0.756 175.429 174.600 0.122 0.000 0.975 62 S CA 0.095 58.269 58.200 -0.043 0.000 0.949 62 S CB -0.003 63.161 63.200 -0.060 0.000 0.829 62 S HN 0.398 nan 8.310 nan 0.000 0.479 63 S N 3.029 118.719 115.700 -0.018 0.000 3.608 63 S HA -0.074 4.411 4.470 0.025 0.000 0.382 63 S C -2.068 172.467 174.600 -0.109 0.000 0.945 63 S CA 0.308 58.445 58.200 -0.105 0.000 1.256 63 S CB -1.140 61.993 63.200 -0.111 0.000 0.913 63 S HN 0.631 nan 8.310 nan 0.000 0.518 64 P HA 0.295 nan 4.420 nan 0.000 0.272 64 P C 0.248 177.470 177.300 -0.130 0.000 1.230 64 P CA -0.427 62.596 63.100 -0.129 0.000 0.788 64 P CB 0.707 32.265 31.700 -0.238 0.000 0.949 65 V N 2.518 122.390 119.914 -0.069 0.000 2.775 65 V HA 0.110 4.245 4.120 0.025 0.000 0.299 65 V C 0.866 176.926 176.094 -0.057 0.000 1.062 65 V CA 0.154 62.395 62.300 -0.098 0.000 1.063 65 V CB 0.396 32.185 31.823 -0.058 0.000 0.994 65 V HN 0.426 nan 8.190 nan 0.000 0.483 66 I N 1.729 122.153 120.570 -0.242 0.000 3.023 66 I HA 0.623 4.808 4.170 0.025 0.000 0.312 66 I C -0.372 175.559 176.117 -0.311 0.000 1.056 66 I CA -0.743 60.408 61.300 -0.248 0.000 1.033 66 I CB 1.646 39.245 38.000 -0.668 0.000 1.233 66 I HN 0.500 nan 8.210 nan 0.000 0.462 67 N N 1.670 120.278 118.700 -0.153 0.000 2.314 67 N HA 0.357 5.112 4.740 0.025 0.000 0.294 67 N C -0.773 174.742 175.510 0.008 0.000 1.029 67 N CA -0.440 52.561 53.050 -0.082 0.000 0.845 67 N CB 1.382 39.958 38.487 0.150 0.000 1.321 67 N HN 0.614 nan 8.380 nan 0.000 0.481 68 F N 2.198 122.309 119.950 0.269 0.000 2.797 68 F HA 0.300 4.841 4.527 0.024 0.000 0.302 68 F C 1.785 177.711 175.800 0.210 0.000 1.130 68 F CA 0.262 58.437 58.000 0.292 0.000 1.387 68 F CB 0.390 39.616 39.000 0.376 0.000 1.107 68 F HN 0.432 nan 8.300 nan 0.000 0.577 69 K N -0.459 120.165 120.400 0.375 0.000 2.350 69 K HA 0.153 4.488 4.320 0.025 0.000 0.196 69 K C 0.474 177.266 176.600 0.320 0.000 1.084 69 K CA -0.211 56.279 56.287 0.338 0.000 0.967 69 K CB 0.408 33.132 32.500 0.374 0.000 0.950 69 K HN -0.008 nan 8.250 nan 0.000 0.512 70 I N 1.027 121.776 120.570 0.299 0.000 2.752 70 I HA -0.158 4.027 4.170 0.025 0.000 0.289 70 I C 0.541 176.668 176.117 0.016 0.000 1.197 70 I CA 0.428 61.725 61.300 -0.004 0.000 1.432 70 I CB 1.106 39.096 38.000 -0.018 0.000 1.359 70 I HN 0.195 nan 8.210 nan 0.000 0.571 71 A N 4.954 127.743 122.820 -0.051 0.000 2.340 71 A HA 0.266 4.601 4.320 0.025 0.000 0.213 71 A C 0.803 178.269 177.584 -0.197 0.000 1.299 71 A CA 0.472 52.493 52.037 -0.026 0.000 0.994 71 A CB -0.498 18.608 19.000 0.177 0.000 1.132 71 A HN 0.716 nan 8.150 nan 0.000 0.519 72 S N 1.761 117.394 115.700 -0.111 0.000 2.584 72 S HA 0.453 4.938 4.470 0.025 0.000 0.270 72 S C -2.397 172.109 174.600 -0.157 0.000 1.346 72 S CA -1.025 57.131 58.200 -0.074 0.000 1.018 72 S CB 0.349 63.547 63.200 -0.003 0.000 0.899 72 S HN 0.320 nan 8.310 nan 0.000 0.542 73 P HA 0.375 nan 4.420 nan 0.000 0.274 73 P C -2.643 174.653 177.300 -0.006 0.000 1.256 73 P CA -1.439 61.608 63.100 -0.088 0.000 0.795 73 P CB -1.035 30.657 31.700 -0.014 0.000 1.038 74 P HA 0.427 nan 4.420 nan 0.000 0.272 74 P C 0.227 177.552 177.300 0.042 0.000 1.240 74 P CA 0.487 63.606 63.100 0.033 0.000 0.791 74 P CB 0.014 31.733 31.700 0.033 0.000 0.978 75 G N 0.680 109.502 108.800 0.036 0.000 2.347 75 G HA2 0.048 4.023 3.960 0.025 0.000 0.341 75 G HA3 0.048 4.023 3.960 0.025 0.000 0.341 75 G C -2.302 172.619 174.900 0.035 0.000 1.287 75 G CA -0.365 44.759 45.100 0.039 0.000 0.984 75 G HN 0.387 nan 8.290 nan 0.000 0.526 76 P HA 0.185 nan 4.420 nan 0.000 0.229 76 P C 1.240 178.561 177.300 0.035 0.000 1.160 76 P CA 1.303 64.421 63.100 0.031 0.000 0.777 76 P CB -0.119 31.599 31.700 0.029 0.000 0.814 77 G N 1.225 110.051 108.800 0.043 0.000 2.491 77 G HA2 0.273 4.248 3.960 0.025 0.000 0.242 77 G HA3 0.273 4.248 3.960 0.025 0.000 0.242 77 G C 0.251 175.176 174.900 0.043 0.000 1.266 77 G CA -0.020 45.109 45.100 0.048 0.000 0.844 77 G HN 0.294 nan 8.290 nan 0.000 0.571 78 T N 0.694 115.276 114.554 0.046 0.000 2.903 78 T HA 0.360 4.725 4.350 0.025 0.000 0.314 78 T C -1.778 172.944 174.700 0.036 0.000 1.078 78 T CA -0.969 61.161 62.100 0.049 0.000 1.114 78 T CB 1.033 69.938 68.868 0.062 0.000 0.987 78 T HN 0.460 nan 8.240 nan 0.000 0.548 79 P HA 0.441 nan 4.420 nan 0.000 0.278 79 P C -0.485 176.751 177.300 -0.106 0.000 1.238 79 P CA -0.685 62.357 63.100 -0.097 0.000 0.794 79 P CB 0.487 32.092 31.700 -0.157 0.000 0.955 80 I N -0.474 119.978 120.570 -0.197 0.000 2.509 80 I HA 0.554 4.739 4.170 0.025 0.000 0.293 80 I C -1.194 174.776 176.117 -0.245 0.000 1.020 80 I CA -1.239 60.017 61.300 -0.074 0.000 1.088 80 I CB 1.736 39.789 38.000 0.089 0.000 1.267 80 I HN 0.155 nan 8.210 nan 0.000 0.430 81 Y N 3.707 124.086 120.300 0.130 0.000 2.429 81 Y HA 0.839 5.404 4.550 0.026 0.000 0.342 81 Y C 0.731 176.715 175.900 0.140 0.000 1.004 81 Y CA -0.487 57.692 58.100 0.132 0.000 1.075 81 Y CB 2.255 40.781 38.460 0.110 0.000 1.214 81 Y HN 0.851 nan 8.280 nan 0.000 0.455 82 G N 1.241 110.216 108.800 0.292 0.000 3.217 82 G HA2 0.589 4.564 3.960 0.025 0.000 0.213 82 G HA3 0.589 4.564 3.960 0.025 0.000 0.213 82 G C -2.945 172.086 174.900 0.219 0.000 1.294 82 G CA -1.891 43.351 45.100 0.236 0.000 0.987 82 G HN 0.327 nan 8.290 nan 0.000 0.584 83 P HA 0.242 nan 4.420 nan 0.000 0.272 83 P C -2.645 174.719 177.300 0.106 0.000 1.223 83 P CA -0.992 62.213 63.100 0.175 0.000 0.784 83 P CB 0.528 32.367 31.700 0.232 0.000 0.923 84 P HA 0.144 nan 4.420 nan 0.000 0.271 84 P C -0.131 176.971 177.300 -0.330 0.000 1.216 84 P CA 0.127 63.266 63.100 0.065 0.000 0.771 84 P CB 0.456 32.278 31.700 0.203 0.000 0.864 85 R N 1.976 122.215 120.500 -0.436 0.000 3.268 85 R HA 0.142 4.497 4.340 0.025 0.000 0.217 85 R C 0.047 175.772 176.300 -0.958 0.000 1.568 85 R CA -0.090 55.341 56.100 -1.115 0.000 1.322 85 R CB -0.435 29.554 30.300 -0.518 0.000 1.280 85 R HN 0.415 nan 8.270 nan 0.000 0.667 86 D N 1.264 121.078 120.400 -0.977 0.000 2.392 86 D HA 0.062 4.717 4.640 0.025 0.000 0.228 86 D C -0.137 175.866 176.300 -0.495 0.000 1.074 86 D CA -0.660 52.721 54.000 -1.033 0.000 0.838 86 D CB 0.588 40.988 40.800 -0.667 0.000 1.067 86 D HN 0.224 nan 8.370 nan 0.000 0.511 87 F N 1.173 121.000 119.950 -0.205 0.000 2.693 87 F HA 0.162 4.703 4.527 0.024 0.000 0.303 87 F C 1.294 177.027 175.800 -0.110 0.000 1.097 87 F CA -0.302 57.692 58.000 -0.011 0.000 1.330 87 F CB 0.180 39.193 39.000 0.021 0.000 1.067 87 F HN 0.133 nan 8.300 nan 0.000 0.565 88 S N 0.392 116.098 115.700 0.010 0.000 2.558 88 S HA 0.306 4.791 4.470 0.025 0.000 0.293 88 S C 1.353 175.805 174.600 -0.246 0.000 1.292 88 S CA 0.803 58.947 58.200 -0.094 0.000 1.063 88 S CB 0.381 63.600 63.200 0.031 0.000 0.831 88 S HN 0.736 nan 8.310 nan 0.000 0.499 89 G N 1.873 110.352 108.800 -0.535 0.000 2.253 89 G HA2 -0.289 3.686 3.960 0.025 0.000 0.251 89 G HA3 -0.289 3.686 3.960 0.025 0.000 0.251 89 G C 0.064 174.772 174.900 -0.320 0.000 0.998 89 G CA 0.094 44.961 45.100 -0.389 0.000 0.621 89 G HN 0.915 nan 8.290 nan 0.000 0.524 90 Y N -1.576 118.720 120.300 -0.007 0.000 2.498 90 Y HA -0.239 4.326 4.550 0.025 0.000 0.167 90 Y C 1.069 176.956 175.900 -0.021 0.000 1.693 90 Y CA 0.532 58.609 58.100 -0.039 0.000 1.425 90 Y CB -1.495 36.901 38.460 -0.107 0.000 2.070 90 Y HN 0.988 nan 8.280 nan 0.000 0.253 91 N N -0.665 118.130 118.700 0.159 0.000 2.727 91 N HA -0.223 4.532 4.740 0.025 0.000 0.249 91 N C -1.096 174.429 175.510 0.026 0.000 1.048 91 N CA 1.109 54.192 53.050 0.056 0.000 0.714 91 N CB -0.596 37.909 38.487 0.029 0.000 0.959 91 N HN 0.443 nan 8.380 nan 0.000 0.544 92 K N -0.052 120.399 120.400 0.085 0.000 2.395 92 K HA 0.730 5.065 4.320 0.025 0.000 0.247 92 K C -0.736 175.884 176.600 0.032 0.000 0.973 92 K CA -0.736 55.525 56.287 -0.043 0.000 0.828 92 K CB 2.315 34.757 32.500 -0.096 0.000 1.272 92 K HN 0.046 nan 8.250 nan 0.000 0.439 93 S N 1.537 117.044 115.700 -0.321 0.000 2.566 93 S HA 0.593 5.078 4.470 0.025 0.000 0.273 93 S C -2.050 172.261 174.600 -0.480 0.000 1.157 93 S CA -0.618 57.502 58.200 -0.133 0.000 0.938 93 S CB 0.523 63.677 63.200 -0.077 0.000 1.087 93 S HN 0.496 nan 8.310 nan 0.000 0.474 94 Y N 1.146 121.497 120.300 0.084 0.000 2.524 94 Y HA 0.594 5.159 4.550 0.025 0.000 0.347 94 Y C 0.250 176.236 175.900 0.143 0.000 1.005 94 Y CA -0.780 57.358 58.100 0.064 0.000 1.025 94 Y CB 2.454 40.916 38.460 0.003 0.000 1.275 94 Y HN 0.561 nan 8.280 nan 0.000 0.460 95 S N 4.717 120.609 115.700 0.321 0.000 2.509 95 S HA 0.860 5.345 4.470 0.025 0.000 0.297 95 S C -1.237 173.613 174.600 0.417 0.000 1.118 95 S CA -0.666 57.740 58.200 0.344 0.000 1.074 95 S CB 0.976 64.370 63.200 0.323 0.000 1.038 95 S HN 0.505 nan 8.310 nan 0.000 0.498 96 L N -0.371 121.033 121.223 0.300 0.000 2.775 96 L HA 0.905 5.260 4.340 0.025 0.000 0.263 96 L C -1.032 175.507 176.870 -0.552 0.000 1.017 96 L CA -1.082 53.697 54.840 -0.102 0.000 0.891 96 L CB 0.809 42.864 42.059 -0.006 0.000 1.482 96 L HN 0.650 nan 8.230 nan 0.000 0.410 97 A N 1.888 124.077 122.820 -1.050 0.000 2.312 97 A HA 0.864 5.199 4.320 0.025 0.000 0.326 97 A C -0.167 177.196 177.584 -0.369 0.000 1.172 97 A CA -0.586 50.889 52.037 -0.936 0.000 0.821 97 A CB 0.812 19.024 19.000 -1.314 0.000 1.166 97 A HN 0.841 nan 8.150 nan 0.000 0.493 98 I N 0.103 120.561 120.570 -0.187 0.000 2.509 98 I HA 0.747 4.932 4.170 0.025 0.000 0.293 98 I C 0.473 176.618 176.117 0.048 0.000 1.020 98 I CA -0.977 60.293 61.300 -0.050 0.000 1.088 98 I CB 1.830 39.817 38.000 -0.022 0.000 1.267 98 I HN 0.636 nan 8.210 nan 0.000 0.430 99 G N 3.668 112.495 108.800 0.044 0.000 2.432 99 G HA2 0.044 4.019 3.960 0.025 0.000 0.239 99 G HA3 0.044 4.019 3.960 0.025 0.000 0.239 99 G C 0.590 175.502 174.900 0.021 0.000 1.291 99 G CA -0.307 44.819 45.100 0.045 0.000 0.863 99 G HN 1.012 nan 8.290 nan 0.000 0.560 100 K N 0.331 120.648 120.400 -0.138 0.000 2.090 100 K HA -0.243 4.092 4.320 0.025 0.000 0.218 100 K C 2.036 178.492 176.600 -0.240 0.000 1.055 100 K CA 2.317 58.301 56.287 -0.506 0.000 0.941 100 K CB -0.146 31.767 32.500 -0.978 0.000 0.722 100 K HN 0.632 nan 8.250 nan 0.000 0.458 101 T N -2.396 112.056 114.554 -0.170 0.000 3.182 101 T HA 0.130 4.495 4.350 0.025 0.000 0.277 101 T C 1.312 176.011 174.700 -0.001 0.000 1.013 101 T CA 0.241 62.277 62.100 -0.107 0.000 0.900 101 T CB 0.542 69.294 68.868 -0.193 0.000 1.098 101 T HN 0.256 nan 8.240 nan 0.000 0.543 102 S N 0.502 116.235 115.700 0.055 0.000 2.400 102 S HA -0.194 4.291 4.470 0.025 0.000 0.232 102 S C 1.656 176.393 174.600 0.228 0.000 1.025 102 S CA 0.621 58.895 58.200 0.123 0.000 0.993 102 S CB -0.913 62.360 63.200 0.122 0.000 0.808 102 S HN 0.588 nan 8.310 nan 0.000 0.478 103 Y N 0.955 121.336 120.300 0.135 0.000 2.286 103 Y HA 0.208 4.774 4.550 0.027 0.000 0.293 103 Y C 0.588 176.656 175.900 0.281 0.000 1.124 103 Y CA 0.523 58.757 58.100 0.223 0.000 1.178 103 Y CB 0.148 38.705 38.460 0.162 0.000 1.010 103 Y HN 0.386 nan 8.280 nan 0.000 0.536 104 Y N 1.113 121.501 120.300 0.147 0.000 2.400 104 Y HA 0.319 4.884 4.550 0.025 0.000 0.335 104 Y C -1.727 174.154 175.900 -0.032 0.000 1.066 104 Y CA -1.371 56.785 58.100 0.093 0.000 1.285 104 Y CB 0.456 38.983 38.460 0.111 0.000 1.103 104 Y HN -0.070 nan 8.280 nan 0.000 0.490 105 D N 7.771 128.000 120.400 -0.286 0.000 2.408 105 D HA 0.372 5.027 4.640 0.025 0.000 0.261 105 D C -2.285 173.731 176.300 -0.472 0.000 1.190 105 D CA -2.420 51.417 54.000 -0.273 0.000 0.910 105 D CB 2.049 42.793 40.800 -0.093 0.000 1.097 105 D HN 0.242 nan 8.370 nan 0.000 0.522 106 P HA -0.120 nan 4.420 nan 0.000 0.221 106 P C 1.317 178.181 177.300 -0.727 0.000 1.145 106 P CA 1.227 63.434 63.100 -1.489 0.000 0.795 106 P CB 0.120 31.042 31.700 -1.297 0.000 0.775 107 T N -4.318 110.004 114.554 -0.388 0.000 3.051 107 T HA -0.106 4.259 4.350 0.025 0.000 0.269 107 T C 1.597 176.237 174.700 -0.100 0.000 1.127 107 T CA 1.562 63.541 62.100 -0.201 0.000 1.107 107 T CB -1.537 67.246 68.868 -0.142 0.000 0.898 107 T HN 0.208 nan 8.240 nan 0.000 0.517 108 T N -1.706 112.806 114.554 -0.070 0.000 2.995 108 T HA 0.249 4.614 4.350 0.025 0.000 0.269 108 T C 2.093 176.859 174.700 0.110 0.000 1.091 108 T CA 0.799 62.925 62.100 0.043 0.000 1.128 108 T CB -1.066 67.862 68.868 0.099 0.000 0.891 108 T HN 0.996 nan 8.240 nan 0.000 0.492 109 G N 0.931 109.827 108.800 0.160 0.000 2.168 109 G HA2 -0.227 3.748 3.960 0.025 0.000 0.257 109 G HA3 -0.227 3.748 3.960 0.025 0.000 0.257 109 G C 0.132 175.253 174.900 0.370 0.000 0.997 109 G CA 0.497 45.776 45.100 0.298 0.000 0.708 109 G HN 0.832 nan 8.290 nan 0.000 0.520 110 T N 0.077 114.886 114.554 0.425 0.000 2.879 110 T HA 0.604 4.969 4.350 0.025 0.000 0.290 110 T C -0.242 174.593 174.700 0.225 0.000 0.993 110 T CA -0.605 61.655 62.100 0.265 0.000 0.975 110 T CB 2.056 71.057 68.868 0.222 0.000 0.981 110 T HN 0.356 nan 8.240 nan 0.000 0.439 111 K N 2.325 122.738 120.400 0.022 0.000 2.318 111 K HA 0.672 5.007 4.320 0.025 0.000 0.249 111 K C -0.723 175.928 176.600 0.085 0.000 0.942 111 K CA -1.081 55.142 56.287 -0.107 0.000 0.808 111 K CB 2.194 34.413 32.500 -0.469 0.000 1.189 111 K HN 0.622 nan 8.250 nan 0.000 0.428 112 W N 0.761 121.982 121.300 -0.130 0.000 2.850 112 W HA 0.518 5.192 4.660 0.024 0.000 0.349 112 W C -1.172 175.275 176.519 -0.119 0.000 1.133 112 W CA -0.836 56.451 57.345 -0.097 0.000 1.117 112 W CB 0.440 29.859 29.460 -0.070 0.000 1.442 112 W HN 0.331 nan 8.180 nan 0.000 0.575 113 N N 1.995 120.684 118.700 -0.017 0.000 2.399 113 N HA 0.079 4.834 4.740 0.025 0.000 0.280 113 N C -1.584 173.831 175.510 -0.158 0.000 1.008 113 N CA -0.421 52.492 53.050 -0.228 0.000 0.894 113 N CB 1.933 40.360 38.487 -0.100 0.000 1.273 113 N HN 0.327 nan 8.380 nan 0.000 0.486 114 D N 1.333 121.484 120.400 -0.414 0.000 2.411 114 D HA 0.050 4.705 4.640 0.025 0.000 0.225 114 D C 0.201 176.443 176.300 -0.098 0.000 1.156 114 D CA -0.294 53.592 54.000 -0.189 0.000 0.874 114 D CB 0.574 41.187 40.800 -0.312 0.000 1.034 114 D HN 0.452 nan 8.370 nan 0.000 0.502 115 D N 1.378 121.767 120.400 -0.017 0.000 2.328 115 D HA -0.107 4.548 4.640 0.025 0.000 0.226 115 D C 1.190 177.480 176.300 -0.017 0.000 1.066 115 D CA 0.161 54.149 54.000 -0.021 0.000 0.861 115 D CB -0.335 40.465 40.800 -0.001 0.000 0.912 115 D HN 0.340 nan 8.370 nan 0.000 0.521 116 T N -2.365 112.176 114.554 -0.020 0.000 3.086 116 T HA 0.239 4.604 4.350 0.025 0.000 0.250 116 T C 0.925 175.615 174.700 -0.017 0.000 1.074 116 T CA -0.432 61.657 62.100 -0.018 0.000 0.988 116 T CB -0.182 68.668 68.868 -0.029 0.000 0.988 116 T HN 0.077 nan 8.240 nan 0.000 0.530 117 I N 2.382 122.935 120.570 -0.029 0.000 2.396 117 I HA 0.334 4.519 4.170 0.025 0.000 0.292 117 I C -0.251 175.856 176.117 -0.018 0.000 0.999 117 I CA -0.604 60.683 61.300 -0.020 0.000 1.310 117 I CB 1.629 39.605 38.000 -0.039 0.000 1.404 117 I HN 0.068 nan 8.210 nan 0.000 0.496 118 T N 6.131 120.682 114.554 -0.005 0.000 2.812 118 T HA 0.425 4.790 4.350 0.025 0.000 0.282 118 T C -2.223 172.476 174.700 -0.001 0.000 0.990 118 T CA -1.114 60.983 62.100 -0.005 0.000 0.960 118 T CB 1.419 70.287 68.868 0.000 0.000 0.948 118 T HN 0.419 nan 8.240 nan 0.000 0.438 119 P HA 0.269 nan 4.420 nan 0.000 0.274 119 P C 1.117 178.405 177.300 -0.020 0.000 1.237 119 P CA -0.494 62.599 63.100 -0.011 0.000 0.793 119 P CB 0.823 32.516 31.700 -0.011 0.000 0.977 120 V N 1.571 121.470 119.914 -0.025 0.000 2.317 120 V HA -0.295 3.840 4.120 0.025 0.000 0.251 120 V C 2.672 178.738 176.094 -0.047 0.000 1.065 120 V CA 2.866 65.144 62.300 -0.037 0.000 1.049 120 V CB -1.532 30.272 31.823 -0.033 0.000 0.651 120 V HN 0.810 nan 8.190 nan 0.000 0.450 121 S N -0.237 115.441 115.700 -0.036 0.000 2.400 121 S HA -0.244 4.241 4.470 0.025 0.000 0.232 121 S C 1.532 176.118 174.600 -0.023 0.000 1.025 121 S CA 1.582 59.761 58.200 -0.036 0.000 0.993 121 S CB -0.564 62.618 63.200 -0.029 0.000 0.808 121 S HN 0.579 nan 8.310 nan 0.000 0.478 122 D N 1.819 122.210 120.400 -0.016 0.000 2.350 122 D HA 0.107 4.762 4.640 0.025 0.000 0.216 122 D C 1.567 177.848 176.300 -0.033 0.000 0.968 122 D CA 1.049 55.058 54.000 0.015 0.000 0.894 122 D CB -0.476 40.330 40.800 0.010 0.000 0.909 122 D HN 0.620 nan 8.370 nan 0.000 0.520 123 G N -0.597 108.131 108.800 -0.121 0.000 3.324 123 G HA2 0.061 4.036 3.960 0.025 0.000 0.251 123 G HA3 0.061 4.036 3.960 0.025 0.000 0.251 123 G C 0.419 175.099 174.900 -0.366 0.000 1.072 123 G CA -0.277 44.653 45.100 -0.284 0.000 0.787 123 G HN 0.130 nan 8.290 nan 0.000 0.537 124 Q N 0.673 120.344 119.800 -0.215 0.000 2.227 124 Q HA 0.347 4.702 4.340 0.025 0.000 0.245 124 Q C -0.527 175.368 176.000 -0.175 0.000 0.926 124 Q CA -0.683 54.999 55.803 -0.202 0.000 0.895 124 Q CB 1.226 29.893 28.738 -0.117 0.000 1.230 124 Q HN 0.161 nan 8.270 nan 0.000 0.450 125 D N 0.840 121.088 120.400 -0.253 0.000 2.716 125 D HA -0.172 4.484 4.640 0.025 0.000 0.239 125 D C -0.899 175.195 176.300 -0.343 0.000 1.125 125 D CA 0.797 54.617 54.000 -0.300 0.000 0.681 125 D CB -1.356 39.306 40.800 -0.229 0.000 1.070 125 D HN 0.438 nan 8.370 nan 0.000 0.432 126 I N 0.189 120.449 120.570 -0.516 0.000 2.337 126 I HA 0.151 4.336 4.170 0.025 0.000 0.291 126 I C 1.036 176.961 176.117 -0.320 0.000 1.046 126 I CA -0.597 60.392 61.300 -0.518 0.000 1.324 126 I CB 0.318 37.610 38.000 -1.180 0.000 1.409 126 I HN -0.064 nan 8.210 nan 0.000 0.494 127 W N 6.483 127.634 121.300 -0.249 0.000 2.223 127 W HA 0.185 4.860 4.660 0.025 0.000 0.334 127 W C 0.994 177.370 176.519 -0.238 0.000 1.334 127 W CA -0.323 56.773 57.345 -0.416 0.000 1.246 127 W CB 0.268 29.188 29.460 -0.901 0.000 1.184 127 W HN 0.380 nan 8.180 nan 0.000 0.563 128 R N 1.772 122.428 120.500 0.260 0.000 2.649 128 R HA 0.395 4.750 4.340 0.025 0.000 0.270 128 R C 0.743 177.077 176.300 0.056 0.000 1.105 128 R CA -0.222 55.989 56.100 0.186 0.000 1.193 128 R CB 0.232 30.621 30.300 0.148 0.000 1.120 128 R HN 0.666 nan 8.270 nan 0.000 0.561 132 H N 1.007 120.319 119.070 0.405 0.000 2.648 132 H HA 0.234 4.805 4.556 0.025 0.000 0.265 132 H C 2.245 177.720 175.328 0.245 0.000 0.961 132 H CA 1.385 57.632 56.048 0.331 0.000 1.185 132 H CB 0.648 30.562 29.762 0.253 0.000 1.449 132 H HN 0.391 nan 8.280 nan 0.000 0.523 133 T N -2.538 112.196 114.554 0.301 0.000 3.044 133 T HA 0.178 4.543 4.350 0.025 0.000 0.250 133 T C 1.420 176.199 174.700 0.133 0.000 1.081 133 T CA 0.156 62.364 62.100 0.181 0.000 1.040 133 T CB 0.068 69.011 68.868 0.125 0.000 0.962 133 T HN 0.228 nan 8.240 nan 0.000 0.506 134 G N 1.100 110.007 108.800 0.179 0.000 2.588 134 G HA2 0.544 4.519 3.960 0.025 0.000 0.278 134 G HA3 0.544 4.519 3.960 0.025 0.000 0.278 134 G C -0.686 174.220 174.900 0.011 0.000 1.307 134 G CA -0.666 44.398 45.100 -0.060 0.000 1.016 134 G HN 0.220 nan 8.290 nan 0.000 0.503 135 K N -0.950 119.353 120.400 -0.162 0.000 2.422 135 K HA 0.309 4.644 4.320 0.025 0.000 0.251 135 K C -1.654 174.943 176.600 -0.004 0.000 0.933 135 K CA -0.456 55.861 56.287 0.050 0.000 0.798 135 K CB 2.444 34.977 32.500 0.056 0.000 1.238 135 K HN 0.550 nan 8.250 nan 0.000 0.428 136 W N 0.378 121.855 121.300 0.296 0.000 2.627 136 W HA 0.500 5.176 4.660 0.027 0.000 0.339 136 W C 0.112 176.997 176.519 0.611 0.000 1.058 136 W CA -0.144 57.470 57.345 0.448 0.000 1.223 136 W CB 1.862 31.548 29.460 0.377 0.000 1.389 136 W HN 0.369 nan 8.180 nan 0.000 0.541 137 S N 1.309 117.537 115.700 0.879 0.000 2.685 137 S HA 0.779 5.264 4.470 0.025 0.000 0.282 137 S C -1.321 173.597 174.600 0.531 0.000 1.159 137 S CA -0.821 57.770 58.200 0.651 0.000 0.833 137 S CB 1.646 65.209 63.200 0.604 0.000 1.151 137 S HN 0.348 nan 8.310 nan 0.000 0.485 138 F N -0.087 119.883 119.950 0.032 0.000 2.685 138 F HA 0.942 5.485 4.527 0.026 0.000 0.315 138 F C -1.618 174.292 175.800 0.183 0.000 1.126 138 F CA -1.510 56.417 58.000 -0.121 0.000 0.950 138 F CB 1.021 39.666 39.000 -0.592 0.000 1.360 138 F HN 0.659 nan 8.300 nan 0.000 0.469 139 F N -0.712 119.324 119.950 0.143 0.000 2.693 139 F HA 0.557 5.100 4.527 0.025 0.000 0.309 139 F C -1.904 174.096 175.800 0.333 0.000 1.129 139 F CA -1.294 56.793 58.000 0.145 0.000 0.948 139 F CB 1.219 40.312 39.000 0.154 0.000 1.315 139 F HN 0.526 nan 8.300 nan 0.000 0.447 140 N N 0.627 119.627 118.700 0.499 0.000 2.456 140 N HA 0.708 5.463 4.740 0.025 0.000 0.288 140 N C -0.354 175.438 175.510 0.470 0.000 1.059 140 N CA -0.210 53.117 53.050 0.462 0.000 0.946 140 N CB 1.987 40.690 38.487 0.360 0.000 1.150 140 N HN 1.096 nan 8.380 nan 0.000 0.479 141 G N 0.617 109.728 108.800 0.518 0.000 2.721 141 G HA2 0.446 4.421 3.960 0.025 0.000 0.296 141 G HA3 0.446 4.421 3.960 0.025 0.000 0.296 141 G C -1.310 173.813 174.900 0.371 0.000 1.383 141 G CA -0.419 44.960 45.100 0.465 0.000 0.788 141 G HN 0.200 nan 8.290 nan 0.000 0.500 142 K N -0.044 120.532 120.400 0.295 0.000 2.316 142 K HA 0.702 5.037 4.320 0.025 0.000 0.251 142 K C 0.123 176.816 176.600 0.155 0.000 0.934 142 K CA -0.653 55.757 56.287 0.206 0.000 0.802 142 K CB 2.104 34.697 32.500 0.154 0.000 1.171 142 K HN 0.819 nan 8.250 nan 0.000 0.426 143 A N 0.560 123.447 122.820 0.111 0.000 2.567 143 A HA 0.355 4.690 4.320 0.025 0.000 0.240 143 A C 1.257 178.862 177.584 0.036 0.000 1.053 143 A CA 1.482 53.549 52.037 0.048 0.000 0.755 143 A CB -0.767 18.241 19.000 0.013 0.000 0.978 143 A HN 0.988 nan 8.150 nan 0.000 0.507 144 G N 2.011 110.817 108.800 0.010 0.000 2.217 144 G HA2 -0.209 3.766 3.960 0.025 0.000 0.246 144 G HA3 -0.209 3.766 3.960 0.025 0.000 0.246 144 G C -0.014 174.877 174.900 -0.015 0.000 0.990 144 G CA 0.288 45.386 45.100 -0.003 0.000 0.627 144 G HN 0.882 nan 8.290 nan 0.000 0.522 145 D N 1.618 122.017 120.400 -0.001 0.000 2.520 145 D HA 0.305 4.960 4.640 0.025 0.000 0.243 145 D C 0.686 176.904 176.300 -0.136 0.000 1.160 145 D CA 0.745 54.721 54.000 -0.041 0.000 0.877 145 D CB 0.513 41.322 40.800 0.015 0.000 1.150 145 D HN 0.392 nan 8.370 nan 0.000 0.494 146 K N 3.524 123.832 120.400 -0.153 0.000 2.281 146 K HA 0.442 4.777 4.320 0.025 0.000 0.272 146 K C 0.167 176.602 176.600 -0.274 0.000 1.048 146 K CA -0.479 55.702 56.287 -0.177 0.000 0.898 146 K CB 0.921 33.352 32.500 -0.115 0.000 1.128 146 K HN 0.456 nan 8.250 nan 0.000 0.460 147 I N -1.583 118.780 120.570 -0.344 0.000 3.108 147 I HA 0.566 4.751 4.170 0.025 0.000 0.312 147 I C -0.676 175.241 176.117 -0.333 0.000 1.095 147 I CA -0.843 60.180 61.300 -0.462 0.000 1.000 147 I CB 2.530 40.058 38.000 -0.786 0.000 1.229 147 I HN 0.136 nan 8.210 nan 0.000 0.454 148 T N 3.854 118.212 114.554 -0.326 0.000 2.841 148 T HA 0.520 4.885 4.350 0.025 0.000 0.285 148 T C -0.859 173.661 174.700 -0.299 0.000 0.991 148 T CA -0.300 61.646 62.100 -0.256 0.000 0.966 148 T CB 1.518 70.271 68.868 -0.191 0.000 0.962 148 T HN 0.512 nan 8.240 nan 0.000 0.438 149 L N 3.473 124.512 121.223 -0.306 0.000 2.282 149 L HA 0.746 5.101 4.340 0.025 0.000 0.288 149 L C -0.559 176.105 176.870 -0.342 0.000 1.033 149 L CA 0.230 54.848 54.840 -0.370 0.000 0.807 149 L CB 1.069 42.844 42.059 -0.472 0.000 1.209 149 L HN 0.577 nan 8.230 nan 0.000 0.423 150 S N 3.789 119.244 115.700 -0.408 0.000 2.538 150 S HA 0.823 5.309 4.470 0.025 0.000 0.288 150 S C -1.122 173.119 174.600 -0.598 0.000 1.108 150 S CA -0.631 57.266 58.200 -0.506 0.000 0.971 150 S CB 1.959 64.976 63.200 -0.305 0.000 1.041 150 S HN 0.419 nan 8.310 nan 0.000 0.483 151 V N 3.668 123.030 119.914 -0.920 0.000 2.638 151 V HA 0.672 4.807 4.120 0.025 0.000 0.306 151 V C -0.399 175.449 176.094 -0.411 0.000 1.052 151 V CA -0.706 61.237 62.300 -0.596 0.000 0.885 151 V CB 1.528 33.008 31.823 -0.573 0.000 0.999 151 V HN 0.997 nan 8.190 nan 0.000 0.424 152 Q N 3.359 123.042 119.800 -0.195 0.000 2.626 152 Q HA 0.667 5.022 4.340 0.025 0.000 0.300 152 Q C -0.958 175.023 176.000 -0.031 0.000 0.988 152 Q CA -1.273 54.467 55.803 -0.105 0.000 0.761 152 Q CB 2.088 30.767 28.738 -0.099 0.000 1.494 152 Q HN 0.540 nan 8.270 nan 0.000 0.439 153 R N 0.976 121.474 120.500 -0.003 0.000 2.570 153 R HA 0.047 4.402 4.340 0.025 0.000 0.277 153 R C -0.476 175.845 176.300 0.035 0.000 1.039 153 R CA 0.144 56.261 56.100 0.027 0.000 1.065 153 R CB 0.127 30.441 30.300 0.022 0.000 0.964 153 R HN 0.630 nan 8.270 nan 0.000 0.428 154 D N 1.310 121.760 120.400 0.083 0.000 2.400 154 D HA 0.001 4.656 4.640 0.025 0.000 0.238 154 D C 1.027 177.339 176.300 0.020 0.000 1.157 154 D CA 0.528 54.578 54.000 0.082 0.000 0.889 154 D CB 0.972 41.877 40.800 0.175 0.000 1.199 154 D HN 0.510 nan 8.370 nan 0.000 0.436 155 A N 2.646 125.462 122.820 -0.007 0.000 1.978 155 A HA -0.231 4.104 4.320 0.025 0.000 0.220 155 A C 1.929 179.482 177.584 -0.051 0.000 1.170 155 A CA 1.255 53.273 52.037 -0.031 0.000 0.636 155 A CB -0.518 18.460 19.000 -0.038 0.000 0.810 155 A HN 0.677 nan 8.150 nan 0.000 0.448 156 Q N -0.319 119.434 119.800 -0.079 0.000 2.364 156 Q HA -0.093 4.262 4.340 0.025 0.000 0.207 156 Q C 0.492 176.437 176.000 -0.092 0.000 0.970 156 Q CA 1.200 56.934 55.803 -0.116 0.000 0.888 156 Q CB -0.081 28.528 28.738 -0.215 0.000 0.951 156 Q HN 0.825 nan 8.270 nan 0.000 0.469 157 E N -0.991 119.177 120.200 -0.055 0.000 2.887 157 E HA 0.273 4.638 4.350 0.025 0.000 0.206 157 E C 0.838 177.411 176.600 -0.044 0.000 0.983 157 E CA 0.020 56.389 56.400 -0.052 0.000 1.141 157 E CB 0.652 30.337 29.700 -0.026 0.000 1.061 157 E HN 0.148 nan 8.360 nan 0.000 0.468 158 A N 0.644 123.443 122.820 -0.035 0.000 2.024 158 A HA -0.097 4.238 4.320 0.025 0.000 0.220 158 A C 1.894 179.466 177.584 -0.020 0.000 1.164 158 A CA 1.240 53.264 52.037 -0.022 0.000 0.643 158 A CB 0.094 19.081 19.000 -0.022 0.000 0.806 158 A HN 0.077 nan 8.150 nan 0.000 0.451 159 S N -0.763 114.915 115.700 -0.037 0.000 2.651 159 S HA 0.454 4.939 4.470 0.025 0.000 0.246 159 S C -0.255 174.302 174.600 -0.071 0.000 1.039 159 S CA -0.375 57.802 58.200 -0.038 0.000 1.013 159 S CB -0.084 63.097 63.200 -0.032 0.000 0.861 159 S HN 0.361 nan 8.310 nan 0.000 0.485 160 L N 2.333 123.497 121.223 -0.099 0.000 2.305 160 L HA 0.469 4.824 4.340 0.025 0.000 0.284 160 L C -0.148 176.578 176.870 -0.239 0.000 1.013 160 L CA -0.650 54.090 54.840 -0.166 0.000 0.819 160 L CB 1.432 43.384 42.059 -0.179 0.000 1.227 160 L HN -0.057 nan 8.230 nan 0.000 0.417 161 K N 1.848 122.034 120.400 -0.356 0.000 2.218 161 K HA 0.582 4.917 4.320 0.025 0.000 0.276 161 K C 0.665 176.897 176.600 -0.614 0.000 1.022 161 K CA 0.217 56.078 56.287 -0.710 0.000 0.946 161 K CB 1.571 33.445 32.500 -1.043 0.000 1.000 161 K HN 0.863 nan 8.250 nan 0.000 0.468 162 G N 0.789 109.276 108.800 -0.523 0.000 3.914 162 G HA2 -0.032 3.943 3.960 0.025 0.000 0.187 162 G HA3 -0.032 3.943 3.960 0.025 0.000 0.187 162 G C -0.305 174.671 174.900 0.127 0.000 0.927 162 G CA -0.022 44.987 45.100 -0.151 0.000 0.893 162 G HN 0.716 nan 8.290 nan 0.000 0.354 163 A N 1.204 124.054 122.820 0.051 0.000 2.477 163 A HA 0.593 4.928 4.320 0.025 0.000 0.246 163 A C -0.325 177.243 177.584 -0.026 0.000 1.078 163 A CA 0.306 52.407 52.037 0.107 0.000 0.770 163 A CB -0.061 18.982 19.000 0.071 0.000 1.011 163 A HN 0.450 nan 8.150 nan 0.000 0.494 164 H N 2.894 122.112 119.070 0.247 0.000 2.651 164 H HA 0.272 4.841 4.556 0.022 0.000 0.252 164 H C -2.849 172.578 175.328 0.165 0.000 1.365 164 H CA -1.652 54.505 56.048 0.181 0.000 1.539 164 H CB 0.854 30.723 29.762 0.178 0.000 1.621 164 H HN 0.438 nan 8.280 nan 0.000 0.526 165 P HA 0.232 nan 4.420 nan 0.000 0.271 165 P C 0.557 178.002 177.300 0.241 0.000 1.218 165 P CA -0.041 63.206 63.100 0.246 0.000 0.780 165 P CB 1.369 33.208 31.700 0.231 0.000 0.901 166 G N 1.093 109.865 108.800 -0.047 0.000 2.605 166 G HA2 0.770 4.745 3.960 0.025 0.000 0.296 166 G HA3 0.770 4.745 3.960 0.025 0.000 0.296 166 G C -1.763 173.066 174.900 -0.117 0.000 1.304 166 G CA -0.796 43.989 45.100 -0.525 0.000 0.941 166 G HN 0.498 nan 8.290 nan 0.000 0.475 167 F N -0.948 118.882 119.950 -0.200 0.000 2.626 167 F HA 0.857 5.398 4.527 0.024 0.000 0.311 167 F C -1.359 174.590 175.800 0.248 0.000 1.088 167 F CA -1.560 56.511 58.000 0.120 0.000 0.949 167 F CB 1.702 40.770 39.000 0.113 0.000 1.322 167 F HN 0.396 nan 8.300 nan 0.000 0.461 168 I N 3.156 123.834 120.570 0.180 0.000 2.582 168 I HA 0.467 4.652 4.170 0.025 0.000 0.292 168 I C -1.652 174.477 176.117 0.020 0.000 1.066 168 I CA -0.997 60.208 61.300 -0.159 0.000 1.053 168 I CB 2.112 39.999 38.000 -0.189 0.000 1.241 168 I HN 0.647 nan 8.210 nan 0.000 0.421 169 L N 6.449 127.599 121.223 -0.122 0.000 2.333 169 L HA 0.653 5.008 4.340 0.025 0.000 0.280 169 L C -1.528 175.266 176.870 -0.127 0.000 1.004 169 L CA 0.071 54.972 54.840 0.102 0.000 0.820 169 L CB 0.998 43.236 42.059 0.299 0.000 1.247 169 L HN 0.305 nan 8.230 nan 0.000 0.416 170 F N 3.311 123.464 119.950 0.338 0.000 2.538 170 F HA 0.463 5.006 4.527 0.025 0.000 0.325 170 F C -0.857 175.144 175.800 0.335 0.000 1.066 170 F CA -0.252 57.953 58.000 0.341 0.000 0.946 170 F CB 1.538 40.754 39.000 0.359 0.000 1.199 170 F HN 0.510 nan 8.300 nan 0.000 0.473 171 W N 3.833 125.288 121.300 0.259 0.000 2.478 171 W HA 0.582 5.257 4.660 0.025 0.000 0.318 171 W C -0.710 175.855 176.519 0.076 0.000 1.062 171 W CA -1.630 55.628 57.345 -0.145 0.000 1.210 171 W CB 1.170 30.486 29.460 -0.239 0.000 1.325 171 W HN 0.471 nan 8.180 nan 0.000 0.496 172 R N 8.905 129.127 120.500 -0.463 0.000 2.287 172 R HA 0.323 4.678 4.340 0.025 0.000 0.316 172 R C -1.717 174.095 176.300 -0.815 0.000 1.050 172 R CA -1.447 54.430 56.100 -0.373 0.000 0.983 172 R CB 1.224 31.550 30.300 0.044 0.000 1.140 172 R HN 0.240 nan 8.270 nan 0.000 0.528 173 P HA -0.130 nan 4.420 nan 0.000 0.225 173 P C 0.020 177.045 177.300 -0.458 0.000 1.148 173 P CA 0.940 63.290 63.100 -1.250 0.000 0.779 173 P CB 0.455 31.427 31.700 -1.214 0.000 0.780 174 E N -0.250 119.779 120.200 -0.286 0.000 2.209 174 E HA -0.033 4.332 4.350 0.025 0.000 0.196 174 E C 1.699 178.206 176.600 -0.155 0.000 0.993 174 E CA 1.582 57.890 56.400 -0.152 0.000 0.819 174 E CB -0.946 28.709 29.700 -0.074 0.000 0.745 174 E HN 0.366 nan 8.360 nan 0.000 0.477 175 G N -1.613 107.085 108.800 -0.169 0.000 2.176 175 G HA2 -0.096 3.879 3.960 0.025 0.000 0.232 175 G HA3 -0.096 3.879 3.960 0.025 0.000 0.232 175 G C 0.452 175.214 174.900 -0.228 0.000 0.986 175 G CA -0.053 44.988 45.100 -0.098 0.000 0.643 175 G HN 0.785 nan 8.290 nan 0.000 0.522 176 G N -1.349 107.121 108.800 -0.550 0.000 2.342 176 G HA2 0.640 4.615 3.960 0.025 0.000 0.297 176 G HA3 0.640 4.615 3.960 0.025 0.000 0.297 176 G C -3.262 171.020 174.900 -1.030 0.000 1.313 176 G CA -0.021 44.422 45.100 -1.096 0.000 0.830 176 G HN 0.291 nan 8.290 nan 0.000 0.506 177 P HA 0.308 nan 4.420 nan 0.000 0.265 177 P C -0.499 176.664 177.300 -0.228 0.000 1.187 177 P CA -0.126 62.760 63.100 -0.357 0.000 0.766 177 P CB 0.741 32.316 31.700 -0.208 0.000 0.820 178 L N 5.630 126.752 121.223 -0.168 0.000 2.301 178 L HA 0.450 4.806 4.340 0.025 0.000 0.278 178 L C -1.100 175.723 176.870 -0.079 0.000 1.022 178 L CA -0.800 53.943 54.840 -0.160 0.000 0.854 178 L CB -0.506 41.375 42.059 -0.296 0.000 1.226 178 L HN 0.120 nan 8.230 nan 0.000 0.429 179 F N 5.707 125.564 119.950 -0.155 0.000 2.467 179 F HA 0.374 4.916 4.527 0.025 0.000 0.362 179 F C -0.870 174.871 175.800 -0.098 0.000 1.090 179 F CA -0.056 57.876 58.000 -0.114 0.000 1.202 179 F CB 0.438 39.363 39.000 -0.126 0.000 1.113 179 F HN 0.546 nan 8.300 nan 0.000 0.541 180 W N 8.424 129.155 121.300 -0.948 0.000 2.521 180 W HA 0.596 5.271 4.660 0.025 0.000 0.310 180 W C -1.027 174.944 176.519 -0.913 0.000 1.000 180 W CA -1.295 55.578 57.345 -0.788 0.000 1.353 180 W CB 1.256 30.416 29.460 -0.501 0.000 1.276 180 W HN 0.862 nan 8.180 nan 0.000 0.417 181 A N 2.419 124.752 122.820 -0.813 0.000 2.540 181 A HA 0.462 4.797 4.320 0.025 0.000 0.239 181 A C 1.260 178.785 177.584 -0.099 0.000 1.061 181 A CA 1.565 53.345 52.037 -0.428 0.000 0.758 181 A CB 0.011 18.909 19.000 -0.171 0.000 0.991 181 A HN 1.696 nan 8.150 nan 0.000 0.502 182 G N 1.307 110.079 108.800 -0.047 0.000 2.176 182 G HA2 -0.167 3.808 3.960 0.025 0.000 0.232 182 G HA3 -0.167 3.808 3.960 0.025 0.000 0.232 182 G C 0.569 175.519 174.900 0.082 0.000 0.986 182 G CA 0.951 46.069 45.100 0.030 0.000 0.643 182 G HN 1.953 nan 8.290 nan 0.000 0.522 183 T N -2.299 112.264 114.554 0.016 0.000 2.770 183 T HA 0.536 4.901 4.350 0.025 0.000 0.281 183 T C 1.322 176.088 174.700 0.110 0.000 0.981 183 T CA 0.716 62.874 62.100 0.096 0.000 0.955 183 T CB 1.425 70.263 68.868 -0.051 0.000 1.060 183 T HN 0.285 nan 8.240 nan 0.000 0.531 184 Q N 0.090 119.959 119.800 0.115 0.000 2.096 184 Q HA -0.219 4.136 4.340 0.025 0.000 0.208 184 Q C 0.809 176.836 176.000 0.044 0.000 0.993 184 Q CA 2.203 58.047 55.803 0.069 0.000 0.862 184 Q CB -0.199 28.576 28.738 0.061 0.000 0.915 184 Q HN 0.725 nan 8.270 nan 0.000 0.416 185 D N -0.769 119.647 120.400 0.027 0.000 2.368 185 D HA 0.138 4.793 4.640 0.025 0.000 0.218 185 D C 0.098 176.419 176.300 0.035 0.000 1.112 185 D CA 0.191 54.206 54.000 0.025 0.000 0.834 185 D CB 0.639 41.447 40.800 0.014 0.000 0.953 185 D HN 0.270 nan 8.370 nan 0.000 0.505 186 L N 0.450 121.689 121.223 0.027 0.000 3.291 186 L HA 0.234 4.589 4.340 0.025 0.000 0.307 186 L C 0.435 177.326 176.870 0.036 0.000 1.303 186 L CA 0.030 54.894 54.840 0.040 0.000 0.949 186 L CB 0.963 42.983 42.059 -0.066 0.000 1.375 186 L HN -0.279 nan 8.230 nan 0.000 0.596 187 D N 0.374 120.802 120.400 0.047 0.000 2.479 187 D HA 0.069 4.724 4.640 0.025 0.000 0.218 187 D C 0.607 176.936 176.300 0.048 0.000 1.177 187 D CA 0.312 54.342 54.000 0.050 0.000 0.830 187 D CB 0.678 41.513 40.800 0.058 0.000 1.014 187 D HN 0.236 nan 8.370 nan 0.000 0.503 188 E N -0.540 119.691 120.200 0.051 0.000 3.167 188 E HA 0.360 4.725 4.350 0.025 0.000 0.210 188 E C 0.622 177.250 176.600 0.046 0.000 1.004 188 E CA -0.132 56.293 56.400 0.042 0.000 1.256 188 E CB 0.727 30.448 29.700 0.034 0.000 1.193 188 E HN 0.225 nan 8.360 nan 0.000 0.448 189 G N 1.499 110.334 108.800 0.058 0.000 2.148 189 G HA2 -0.331 3.645 3.960 0.025 0.000 0.254 189 G HA3 -0.331 3.645 3.960 0.025 0.000 0.254 189 G C 0.243 175.186 174.900 0.071 0.000 0.981 189 G CA -0.021 45.114 45.100 0.057 0.000 0.670 189 G HN 0.298 nan 8.290 nan 0.000 0.528 190 Q N 0.076 119.943 119.800 0.111 0.000 2.395 190 Q HA 0.471 4.826 4.340 0.025 0.000 0.271 190 Q C 1.709 177.792 176.000 0.139 0.000 1.026 190 Q CA 1.152 57.030 55.803 0.125 0.000 0.900 190 Q CB 0.779 29.641 28.738 0.207 0.000 1.266 190 Q HN 0.559 nan 8.270 nan 0.000 0.430 191 T N -2.224 112.263 114.554 -0.112 0.000 2.985 191 T HA 0.639 5.004 4.350 0.025 0.000 0.254 191 T C 0.293 174.380 174.700 -1.022 0.000 1.021 191 T CA 0.182 62.065 62.100 -0.362 0.000 0.957 191 T CB 0.528 69.263 68.868 -0.221 0.000 1.047 191 T HN 0.552 nan 8.240 nan 0.000 0.511 192 A N 0.591 122.892 122.820 -0.864 0.000 2.602 192 A HA 0.725 5.060 4.320 0.025 0.000 0.290 192 A C -1.055 176.378 177.584 -0.252 0.000 1.114 192 A CA -1.016 50.504 52.037 -0.861 0.000 0.683 192 A CB 0.692 19.437 19.000 -0.424 0.000 1.281 192 A HN 0.309 nan 8.150 nan 0.000 0.416 193 L N 1.892 123.105 121.223 -0.017 0.000 2.467 193 L HA 0.283 4.638 4.340 0.025 0.000 0.270 193 L C -1.539 175.342 176.870 0.018 0.000 1.205 193 L CA -1.195 53.710 54.840 0.108 0.000 0.828 193 L CB 0.153 42.262 42.059 0.083 0.000 1.101 193 L HN 0.550 nan 8.230 nan 0.000 0.479 194 P HA 0.097 nan 4.420 nan 0.000 0.270 194 P C -0.780 176.525 177.300 0.009 0.000 1.223 194 P CA -0.542 62.562 63.100 0.006 0.000 0.785 194 P CB 0.453 32.157 31.700 0.007 0.000 0.923 195 A N 1.458 124.282 122.820 0.007 0.000 2.531 195 A HA 0.048 4.383 4.320 0.025 0.000 0.236 195 A C 0.687 178.315 177.584 0.072 0.000 1.062 195 A CA 0.329 52.385 52.037 0.030 0.000 0.760 195 A CB -0.854 18.159 19.000 0.021 0.000 0.995 195 A HN 0.754 nan 8.150 nan 0.000 0.501 196 D N 0.093 120.575 120.400 0.138 0.000 2.772 196 D HA -0.128 4.527 4.640 0.025 0.000 0.233 196 D C -0.183 176.272 176.300 0.258 0.000 1.143 196 D CA 1.692 55.863 54.000 0.285 0.000 0.700 196 D CB -1.618 39.339 40.800 0.261 0.000 1.076 196 D HN 0.491 nan 8.370 nan 0.000 0.430 197 S N -0.450 115.318 115.700 0.114 0.000 2.627 197 S HA 0.692 5.177 4.470 0.025 0.000 0.283 197 S C -0.740 173.797 174.600 -0.105 0.000 1.127 197 S CA -0.839 57.287 58.200 -0.123 0.000 0.863 197 S CB 3.548 66.710 63.200 -0.065 0.000 1.121 197 S HN 0.192 nan 8.310 nan 0.000 0.479 198 D N 0.539 120.783 120.400 -0.259 0.000 2.622 198 D HA 0.428 5.083 4.640 0.025 0.000 0.255 198 D C -1.091 175.072 176.300 -0.228 0.000 1.246 198 D CA -0.244 53.672 54.000 -0.139 0.000 0.795 198 D CB 1.838 42.675 40.800 0.062 0.000 1.369 198 D HN 0.576 nan 8.370 nan 0.000 0.425 199 T N -1.066 113.366 114.554 -0.204 0.000 2.889 199 T HA 0.647 5.012 4.350 0.025 0.000 0.291 199 T C 0.622 175.131 174.700 -0.317 0.000 0.995 199 T CA -0.500 61.450 62.100 -0.249 0.000 1.092 199 T CB 1.036 69.758 68.868 -0.243 0.000 0.954 199 T HN 0.387 nan 8.240 nan 0.000 0.506 200 V N 0.324 120.025 119.914 -0.355 0.000 3.158 200 V HA 0.559 4.694 4.120 0.025 0.000 0.311 200 V C 1.063 176.934 176.094 -0.372 0.000 1.181 200 V CA -1.190 60.875 62.300 -0.393 0.000 1.054 200 V CB 1.252 32.694 31.823 -0.636 0.000 1.085 200 V HN 0.856 nan 8.190 nan 0.000 0.446 201 I N 0.914 121.073 120.570 -0.684 0.000 2.353 201 I HA 0.345 4.531 4.170 0.025 0.000 0.248 201 I C 1.254 177.048 176.117 -0.539 0.000 1.119 201 I CA 1.930 62.671 61.300 -0.932 0.000 1.417 201 I CB -0.025 36.814 38.000 -1.936 0.000 1.078 201 I HN 0.981 nan 8.210 nan 0.000 0.421 202 G N -2.121 106.482 108.800 -0.329 0.000 2.600 202 G HA2 0.235 4.210 3.960 0.025 0.000 0.293 202 G HA3 0.235 4.210 3.960 0.025 0.000 0.293 202 G C -0.273 174.624 174.900 -0.004 0.000 1.408 202 G CA -0.463 44.612 45.100 -0.041 0.000 0.782 202 G HN -0.032 nan 8.290 nan 0.000 0.482 203 H N -1.212 117.879 119.070 0.034 0.000 2.548 203 H HA 0.136 4.707 4.556 0.025 0.000 0.268 203 H C 0.897 176.292 175.328 0.111 0.000 0.975 203 H CA 1.582 57.688 56.048 0.097 0.000 1.195 203 H CB 0.533 30.324 29.762 0.048 0.000 1.397 203 H HN 0.392 nan 8.280 nan 0.000 0.572 204 V N -1.029 119.015 119.914 0.218 0.000 2.709 204 V HA 0.488 4.623 4.120 0.025 0.000 0.308 204 V C -0.424 175.744 176.094 0.124 0.000 1.062 204 V CA -1.099 61.297 62.300 0.161 0.000 0.901 204 V CB 2.755 34.661 31.823 0.139 0.000 1.003 204 V HN -0.008 nan 8.190 nan 0.000 0.425 205 I N 4.606 125.090 120.570 -0.145 0.000 2.646 205 I HA 0.786 4.971 4.170 0.025 0.000 0.299 205 I C -0.339 175.369 176.117 -0.683 0.000 1.036 205 I CA -1.142 59.779 61.300 -0.631 0.000 1.074 205 I CB 2.256 39.888 38.000 -0.613 0.000 1.258 205 I HN 0.852 nan 8.210 nan 0.000 0.430 206 V N 3.912 123.153 119.914 -1.121 0.000 2.539 206 V HA 0.473 4.608 4.120 0.025 0.000 0.292 206 V C -0.054 175.677 176.094 -0.605 0.000 1.045 206 V CA -0.258 61.401 62.300 -1.069 0.000 0.945 206 V CB 1.385 32.159 31.823 -1.749 0.000 0.993 206 V HN 0.912 nan 8.190 nan 0.000 0.464 207 Q N 0.956 120.623 119.800 -0.223 0.000 2.282 207 Q HA 0.299 4.654 4.340 0.025 0.000 0.206 207 Q C 0.649 176.594 176.000 -0.092 0.000 0.878 207 Q CA 0.562 56.258 55.803 -0.179 0.000 0.944 207 Q CB 0.208 28.765 28.738 -0.303 0.000 1.100 207 Q HN 0.991 nan 8.270 nan 0.000 0.509 208 H N -0.228 118.756 119.070 -0.144 0.000 2.823 208 H HA 0.681 5.252 4.556 0.026 0.000 0.222 208 H C -1.551 173.569 175.328 -0.346 0.000 1.414 208 H CA -0.412 55.454 56.048 -0.304 0.000 1.289 208 H CB 0.232 29.943 29.762 -0.085 0.000 1.970 208 H HN 0.151 nan 8.280 nan 0.000 0.517 209 A N 1.374 123.960 122.820 -0.390 0.000 2.594 209 A HA 0.269 4.604 4.320 0.025 0.000 0.296 209 A C -1.154 176.433 177.584 0.005 0.000 1.061 209 A CA -0.929 50.939 52.037 -0.282 0.000 0.689 209 A CB 1.357 20.113 19.000 -0.407 0.000 1.280 209 A HN 0.374 nan 8.150 nan 0.000 0.406 210 D N 0.590 121.046 120.400 0.093 0.000 2.443 210 D HA 0.249 4.904 4.640 0.025 0.000 0.239 210 D C -0.937 175.467 176.300 0.173 0.000 1.136 210 D CA 1.203 55.322 54.000 0.199 0.000 0.879 210 D CB 0.634 41.514 40.800 0.133 0.000 1.195 210 D HN 0.461 nan 8.370 nan 0.000 0.443 211 W N 1.774 123.038 121.300 -0.061 0.000 2.619 211 W HA 0.300 4.976 4.660 0.026 0.000 0.327 211 W C -0.955 175.399 176.519 -0.275 0.000 1.027 211 W CA -0.611 56.629 57.345 -0.174 0.000 1.233 211 W CB 1.139 30.506 29.460 -0.155 0.000 1.370 211 W HN 0.011 nan 8.180 nan 0.000 0.453 212 T N 6.155 120.579 114.554 -0.217 0.000 2.876 212 T HA 0.603 4.968 4.350 0.025 0.000 0.289 212 T C -1.627 172.727 174.700 -0.577 0.000 1.014 212 T CA -0.596 61.267 62.100 -0.396 0.000 0.986 212 T CB 1.746 70.477 68.868 -0.229 0.000 1.021 212 T HN 0.252 nan 8.240 nan 0.000 0.458 213 L N 4.229 125.008 121.223 -0.740 0.000 2.356 213 L HA 0.589 4.944 4.340 0.025 0.000 0.277 213 L C -0.430 176.111 176.870 -0.548 0.000 0.996 213 L CA -0.244 54.161 54.840 -0.725 0.000 0.822 213 L CB 1.466 42.895 42.059 -1.049 0.000 1.256 213 L HN 0.786 nan 8.230 nan 0.000 0.413 214 Q N 3.335 122.925 119.800 -0.351 0.000 2.552 214 Q HA 0.747 5.102 4.340 0.025 0.000 0.289 214 Q C 0.321 176.223 176.000 -0.164 0.000 1.097 214 Q CA -0.626 55.030 55.803 -0.245 0.000 0.812 214 Q CB 1.582 30.226 28.738 -0.157 0.000 1.460 214 Q HN 0.973 nan 8.270 nan 0.000 0.452 215 G N 0.283 109.016 108.800 -0.112 0.000 2.147 215 G HA2 -0.243 3.733 3.960 0.025 0.000 0.244 215 G HA3 -0.243 3.733 3.960 0.025 0.000 0.244 215 G C -0.229 174.626 174.900 -0.074 0.000 1.005 215 G CA 0.315 45.393 45.100 -0.036 0.000 0.713 215 G HN 0.425 nan 8.290 nan 0.000 0.515 216 L N 0.493 121.525 121.223 -0.318 0.000 2.464 216 L HA 0.365 4.720 4.340 0.025 0.000 0.264 216 L C -1.485 175.210 176.870 -0.292 0.000 1.199 216 L CA -1.916 52.502 54.840 -0.702 0.000 0.818 216 L CB 0.422 41.846 42.059 -1.060 0.000 1.102 216 L HN -0.092 nan 8.230 nan 0.000 0.473 217 P HA 0.064 nan 4.420 nan 0.000 0.263 217 P C -2.438 174.962 177.300 0.166 0.000 1.195 217 P CA -0.748 62.349 63.100 -0.005 0.000 0.762 217 P CB -0.056 31.639 31.700 -0.008 0.000 0.799 218 P HA 0.043 nan 4.420 nan 0.000 0.264 218 P C -0.354 176.936 177.300 -0.017 0.000 1.183 218 P CA 0.439 63.587 63.100 0.081 0.000 0.763 218 P CB 0.406 32.127 31.700 0.036 0.000 0.807 219 K N 2.280 122.618 120.400 -0.103 0.000 2.443 219 K HA 0.615 4.950 4.320 0.025 0.000 0.252 219 K C 0.235 176.702 176.600 -0.221 0.000 0.933 219 K CA -0.677 55.397 56.287 -0.355 0.000 0.792 219 K CB 1.274 33.157 32.500 -1.029 0.000 1.185 219 K HN 0.323 nan 8.250 nan 0.000 0.425 220 A N 2.940 125.652 122.820 -0.179 0.000 2.195 220 A HA 0.020 4.355 4.320 0.025 0.000 0.210 220 A C 0.175 177.694 177.584 -0.107 0.000 1.165 220 A CA 0.761 52.733 52.037 -0.108 0.000 0.806 220 A CB -0.040 18.912 19.000 -0.079 0.000 0.847 220 A HN 0.808 nan 8.150 nan 0.000 0.482 221 D N -1.544 118.763 120.400 -0.155 0.000 2.891 221 D HA 0.042 4.698 4.640 0.025 0.000 0.312 221 D C -0.148 176.078 176.300 -0.123 0.000 1.354 221 D CA -0.367 53.560 54.000 -0.122 0.000 0.838 221 D CB -1.416 39.318 40.800 -0.110 0.000 1.117 221 D HN 0.532 nan 8.370 nan 0.000 0.473 222 H N 1.253 120.167 119.070 -0.261 0.000 2.969 222 H HA 0.303 4.874 4.556 0.025 0.000 0.269 222 H C -0.509 174.757 175.328 -0.103 0.000 1.223 222 H CA 0.019 55.930 56.048 -0.227 0.000 1.400 222 H CB 0.414 30.047 29.762 -0.215 0.000 1.500 222 H HN 0.218 nan 8.280 nan 0.000 0.486 223 T N 1.777 116.262 114.554 -0.114 0.000 2.901 223 T HA 0.778 5.143 4.350 0.025 0.000 0.293 223 T C -0.688 173.930 174.700 -0.137 0.000 1.084 223 T CA -0.894 61.119 62.100 -0.146 0.000 1.008 223 T CB 2.131 70.947 68.868 -0.087 0.000 1.170 223 T HN 0.558 nan 8.240 nan 0.000 0.509 224 A N 1.218 123.972 122.820 -0.111 0.000 2.469 224 A HA 0.897 5.232 4.320 0.025 0.000 0.299 224 A C -2.878 174.683 177.584 -0.037 0.000 1.098 224 A CA -1.798 50.190 52.037 -0.082 0.000 0.737 224 A CB 0.250 19.200 19.000 -0.084 0.000 1.312 224 A HN 0.738 nan 8.150 nan 0.000 0.414 225 P HA 0.300 nan 4.420 nan 0.000 0.270 225 P C 0.993 178.312 177.300 0.031 0.000 1.227 225 P CA 0.452 63.560 63.100 0.012 0.000 0.788 225 P CB 0.599 32.320 31.700 0.035 0.000 0.926 226 A N 1.830 124.669 122.820 0.031 0.000 2.024 226 A HA -0.078 4.257 4.320 0.025 0.000 0.220 226 A C 2.118 179.736 177.584 0.058 0.000 1.164 226 A CA 1.902 53.961 52.037 0.037 0.000 0.643 226 A CB -1.615 17.402 19.000 0.029 0.000 0.806 226 A HN 0.676 nan 8.150 nan 0.000 0.451 227 G N -1.033 107.810 108.800 0.072 0.000 2.708 227 G HA2 0.264 4.239 3.960 0.025 0.000 0.210 227 G HA3 0.264 4.239 3.960 0.025 0.000 0.210 227 G C 0.323 175.300 174.900 0.129 0.000 1.141 227 G CA 0.601 45.756 45.100 0.093 0.000 0.788 227 G HN 0.278 nan 8.290 nan 0.000 0.531 228 V N 1.086 121.081 119.914 0.135 0.000 2.394 228 V HA 0.183 4.318 4.120 0.025 0.000 0.282 228 V C -0.491 175.715 176.094 0.187 0.000 1.031 228 V CA -1.161 61.257 62.300 0.197 0.000 0.881 228 V CB 1.786 33.704 31.823 0.158 0.000 0.982 228 V HN 0.126 nan 8.190 nan 0.000 0.451 229 D N 3.837 124.393 120.400 0.259 0.000 2.359 229 D HA 0.037 4.692 4.640 0.025 0.000 0.250 229 D C 1.366 177.761 176.300 0.157 0.000 1.264 229 D CA 0.026 54.129 54.000 0.172 0.000 0.911 229 D CB 1.224 42.105 40.800 0.136 0.000 1.056 229 D HN 0.725 nan 8.370 nan 0.000 0.499 230 T N 0.577 115.188 114.554 0.094 0.000 3.148 230 T HA -0.015 4.350 4.350 0.025 0.000 0.253 230 T C 1.302 176.017 174.700 0.025 0.000 1.134 230 T CA 0.094 62.236 62.100 0.070 0.000 1.051 230 T CB 0.300 69.188 68.868 0.035 0.000 0.959 230 T HN 0.186 nan 8.240 nan 0.000 0.525 231 E N 1.104 121.301 120.200 -0.005 0.000 2.122 231 E HA 0.224 4.589 4.350 0.025 0.000 0.190 231 E C 1.816 178.358 176.600 -0.096 0.000 0.977 231 E CA 0.562 56.943 56.400 -0.033 0.000 0.820 231 E CB -0.332 29.352 29.700 -0.028 0.000 0.770 231 E HN 0.507 nan 8.360 nan 0.000 0.462 232 L N -0.792 120.298 121.223 -0.222 0.000 2.209 232 L HA 0.008 4.363 4.340 0.025 0.000 0.207 232 L C 0.122 176.602 176.870 -0.651 0.000 1.094 232 L CA 0.524 55.052 54.840 -0.519 0.000 0.790 232 L CB 0.138 41.684 42.059 -0.855 0.000 0.932 232 L HN 0.113 nan 8.230 nan 0.000 0.447 233 Y N -0.463 119.873 120.300 0.059 0.000 2.863 233 Y HA 0.373 4.938 4.550 0.025 0.000 0.348 233 Y C -2.348 173.598 175.900 0.076 0.000 1.028 233 Y CA -3.666 54.472 58.100 0.064 0.000 1.213 233 Y CB -0.279 38.149 38.460 -0.055 0.000 1.120 233 Y HN -0.089 nan 8.280 nan 0.000 0.598 234 P HA 0.144 nan 4.420 nan 0.000 0.272 234 P C -0.105 177.240 177.300 0.074 0.000 1.223 234 P CA -0.059 63.104 63.100 0.105 0.000 0.784 234 P CB 0.808 32.567 31.700 0.098 0.000 0.923 235 M N 2.069 121.647 119.600 -0.036 0.000 2.268 235 M HA 0.253 4.748 4.480 0.025 0.000 0.340 235 M C -0.034 176.240 176.300 -0.043 0.000 1.099 235 M CA -0.173 54.972 55.300 -0.258 0.000 1.053 235 M CB 0.051 32.416 32.600 -0.391 0.000 1.284 235 M HN 0.218 nan 8.290 nan 0.000 0.410 236 K N 2.882 123.404 120.400 0.203 0.000 2.118 236 K HA 0.326 4.661 4.320 0.025 0.000 0.264 236 K C -1.445 175.382 176.600 0.379 0.000 1.000 236 K CA -1.456 54.974 56.287 0.239 0.000 0.929 236 K CB 1.097 33.709 32.500 0.187 0.000 1.021 236 K HN 0.199 nan 8.250 nan 0.000 0.463 237 P HA -0.145 nan 4.420 nan 0.000 0.226 237 P C -0.091 177.394 177.300 0.309 0.000 1.153 237 P CA 1.346 64.564 63.100 0.198 0.000 0.777 237 P CB 0.239 31.994 31.700 0.091 0.000 0.794 238 D N -2.140 118.420 120.400 0.266 0.000 2.582 238 D HA 0.147 4.802 4.640 0.025 0.000 0.246 238 D C -0.341 175.936 176.300 -0.038 0.000 1.334 238 D CA -0.392 53.703 54.000 0.158 0.000 0.805 238 D CB 0.157 40.989 40.800 0.053 0.000 1.087 238 D HN -0.091 nan 8.370 nan 0.000 0.499 239 S N -0.064 115.653 115.700 0.029 0.000 2.537 239 S HA 0.589 5.074 4.470 0.025 0.000 0.271 239 S C -1.963 172.620 174.600 -0.028 0.000 1.148 239 S CA -0.780 57.322 58.200 -0.163 0.000 0.868 239 S CB 1.013 64.171 63.200 -0.069 0.000 1.115 239 S HN 0.279 nan 8.310 nan 0.000 0.461 240 Y N -0.272 119.845 120.300 -0.305 0.000 2.588 240 Y HA 0.842 5.407 4.550 0.025 0.000 0.343 240 Y C -0.829 174.947 175.900 -0.207 0.000 1.065 240 Y CA -0.855 57.158 58.100 -0.144 0.000 1.038 240 Y CB 1.342 39.664 38.460 -0.230 0.000 1.297 240 Y HN 0.434 nan 8.280 nan 0.000 0.467 241 T N 4.087 118.681 114.554 0.066 0.000 2.848 241 T HA 0.472 4.837 4.350 0.025 0.000 0.285 241 T C -0.638 173.983 174.700 -0.132 0.000 0.995 241 T CA -0.652 61.319 62.100 -0.215 0.000 0.970 241 T CB 1.000 69.578 68.868 -0.484 0.000 0.976 241 T HN 0.668 nan 8.240 nan 0.000 0.441 242 M N 3.506 123.038 119.600 -0.112 0.000 2.063 242 M HA 0.375 4.870 4.480 0.025 0.000 0.348 242 M C -1.124 175.320 176.300 0.241 0.000 1.180 242 M CA -0.564 54.770 55.300 0.057 0.000 1.059 242 M CB 0.439 32.943 32.600 -0.160 0.000 1.544 242 M HN 0.558 nan 8.290 nan 0.000 0.447 243 Y N 1.931 122.500 120.300 0.447 0.000 2.336 243 Y HA 0.145 4.710 4.550 0.025 0.000 0.335 243 Y C -0.089 176.156 175.900 0.575 0.000 1.046 243 Y CA -0.312 58.089 58.100 0.501 0.000 1.198 243 Y CB 0.301 39.053 38.460 0.486 0.000 1.182 243 Y HN 0.449 nan 8.280 nan 0.000 0.502 244 Y N 3.347 123.926 120.300 0.465 0.000 2.632 244 Y HA 0.148 4.713 4.550 0.024 0.000 0.329 244 Y C 0.292 176.336 175.900 0.239 0.000 1.174 244 Y CA 0.015 58.247 58.100 0.221 0.000 1.469 244 Y CB 0.547 39.087 38.460 0.133 0.000 1.242 244 Y HN 0.541 nan 8.280 nan 0.000 0.540 245 V N 3.737 123.409 119.914 -0.403 0.000 2.743 245 V HA 0.178 4.313 4.120 0.025 0.000 0.237 245 V C -0.194 175.556 176.094 -0.573 0.000 1.113 245 V CA 1.024 63.183 62.300 -0.236 0.000 1.141 245 V CB 0.105 31.983 31.823 0.092 0.000 0.873 245 V HN 0.770 nan 8.190 nan 0.000 0.486 246 D N -1.262 118.620 120.400 -0.864 0.000 2.653 246 D HA 0.556 5.211 4.640 0.025 0.000 0.258 246 D C -1.267 174.622 176.300 -0.686 0.000 1.252 246 D CA 0.429 54.091 54.000 -0.563 0.000 0.777 246 D CB 2.313 43.111 40.800 -0.003 0.000 1.339 246 D HN 0.355 nan 8.370 nan 0.000 0.422 247 S N -0.263 115.070 115.700 -0.611 0.000 2.588 247 S HA 0.951 5.436 4.470 0.025 0.000 0.269 247 S C -0.387 173.663 174.600 -0.917 0.000 1.157 247 S CA -0.250 57.273 58.200 -1.130 0.000 0.824 247 S CB 1.712 64.668 63.200 -0.406 0.000 1.126 247 S HN 0.971 nan 8.310 nan 0.000 0.464 248 G N -0.024 108.212 108.800 -0.940 0.000 2.387 248 G HA2 0.589 4.564 3.960 0.025 0.000 0.294 248 G HA3 0.589 4.564 3.960 0.025 0.000 0.294 248 G C -1.890 172.715 174.900 -0.492 0.000 1.509 248 G CA -0.290 44.510 45.100 -0.501 0.000 0.806 248 G HN 1.892 nan 8.290 nan 0.000 0.546 249 Y N -0.950 119.046 120.300 -0.508 0.000 2.597 249 Y HA 0.732 5.296 4.550 0.023 0.000 0.340 249 Y C -0.861 174.889 175.900 -0.249 0.000 1.097 249 Y CA -1.560 56.250 58.100 -0.483 0.000 1.037 249 Y CB 1.728 39.915 38.460 -0.455 0.000 1.305 249 Y HN 0.565 nan 8.280 nan 0.000 0.463 250 D N 1.926 122.334 120.400 0.013 0.000 2.363 250 D HA 0.362 5.017 4.640 0.025 0.000 0.263 250 D C 0.361 176.676 176.300 0.025 0.000 1.258 250 D CA 0.548 54.596 54.000 0.079 0.000 0.907 250 D CB 1.268 42.240 40.800 0.287 0.000 1.107 250 D HN 0.845 nan 8.370 nan 0.000 0.495 251 A N 4.155 126.872 122.820 -0.171 0.000 2.387 251 A HA 0.100 4.435 4.320 0.025 0.000 0.234 251 A C 0.223 177.746 177.584 -0.102 0.000 1.253 251 A CA -0.359 51.600 52.037 -0.130 0.000 0.894 251 A CB 0.187 19.033 19.000 -0.256 0.000 0.963 251 A HN 0.538 nan 8.150 nan 0.000 0.508 252 D N 1.827 122.184 120.400 -0.071 0.000 2.336 252 D HA 0.169 4.824 4.640 0.025 0.000 0.249 252 D C -0.288 175.983 176.300 -0.048 0.000 1.213 252 D CA 0.302 54.270 54.000 -0.054 0.000 0.870 252 D CB 0.879 41.652 40.800 -0.044 0.000 1.076 252 D HN 0.276 nan 8.370 nan 0.000 0.483 253 K N 1.869 122.248 120.400 -0.034 0.000 2.237 253 K HA 0.084 4.419 4.320 0.025 0.000 0.270 253 K C 0.786 177.428 176.600 0.071 0.000 1.015 253 K CA -0.413 55.899 56.287 0.041 0.000 0.949 253 K CB 0.928 33.462 32.500 0.057 0.000 0.976 253 K HN 0.361 nan 8.250 nan 0.000 0.472 254 Y N 0.400 120.843 120.300 0.239 0.000 2.242 254 Y HA -0.094 4.460 4.550 0.007 0.000 0.291 254 Y C 0.870 176.829 175.900 0.098 0.000 1.137 254 Y CA 0.437 58.620 58.100 0.139 0.000 1.181 254 Y CB 0.451 38.979 38.460 0.114 0.000 0.989 254 Y HN 0.122 nan 8.280 nan 0.000 0.527 255 V N -0.421 119.649 119.914 0.261 0.000 2.483 255 V HA 0.434 4.569 4.120 0.025 0.000 0.297 255 V C 0.587 176.754 176.094 0.122 0.000 1.027 255 V CA -0.574 61.825 62.300 0.164 0.000 0.855 255 V CB 1.280 33.194 31.823 0.152 0.000 0.995 255 V HN 0.182 nan 8.190 nan 0.000 0.424 256 A N 3.446 126.319 122.820 0.088 0.000 2.019 256 A HA -0.101 4.234 4.320 0.025 0.000 0.219 256 A C 2.203 179.825 177.584 0.063 0.000 1.164 256 A CA 2.018 54.094 52.037 0.065 0.000 0.644 256 A CB -0.269 18.760 19.000 0.049 0.000 0.805 256 A HN 1.092 nan 8.150 nan 0.000 0.449 257 S N -0.643 115.098 115.700 0.067 0.000 2.522 257 S HA 0.056 4.541 4.470 0.025 0.000 0.227 257 S C 0.947 175.591 174.600 0.074 0.000 0.986 257 S CA 0.290 58.527 58.200 0.062 0.000 0.929 257 S CB -0.122 63.112 63.200 0.056 0.000 0.769 257 S HN 0.553 nan 8.310 nan 0.000 0.529 258 K N 1.439 121.895 120.400 0.093 0.000 2.318 258 K HA 0.401 4.736 4.320 0.025 0.000 0.243 258 K C -0.044 176.620 176.600 0.107 0.000 1.047 258 K CA -0.541 55.812 56.287 0.110 0.000 0.937 258 K CB 0.393 32.977 32.500 0.140 0.000 1.225 258 K HN 0.443 nan 8.250 nan 0.000 0.506 259 K N -0.338 120.139 120.400 0.128 0.000 2.509 259 K HA 0.433 4.768 4.320 0.025 0.000 0.266 259 K C -1.187 175.476 176.600 0.106 0.000 0.987 259 K CA -0.852 55.512 56.287 0.127 0.000 0.868 259 K CB 1.042 33.650 32.500 0.180 0.000 1.421 259 K HN 0.302 nan 8.250 nan 0.000 0.444 260 L N 2.110 123.366 121.223 0.055 0.000 2.325 260 L HA 0.428 4.783 4.340 0.025 0.000 0.279 260 L C 0.132 176.927 176.870 -0.124 0.000 1.054 260 L CA -1.188 53.625 54.840 -0.045 0.000 0.804 260 L CB 1.305 43.309 42.059 -0.092 0.000 1.200 260 L HN 0.554 nan 8.230 nan 0.000 0.436 261 I N 4.155 124.507 120.570 -0.364 0.000 2.460 261 I HA 0.113 4.298 4.170 0.025 0.000 0.297 261 I C -0.027 175.843 176.117 -0.411 0.000 1.139 261 I CA 0.575 61.391 61.300 -0.807 0.000 1.340 261 I CB 0.077 37.465 38.000 -1.020 0.000 1.444 261 I HN 0.536 nan 8.210 nan 0.000 0.557 262 M N 6.156 125.542 119.600 -0.356 0.000 2.490 262 M HA 0.312 4.807 4.480 0.025 0.000 0.286 262 M C -0.881 175.134 176.300 -0.475 0.000 1.185 262 M CA -0.498 54.355 55.300 -0.745 0.000 0.912 262 M CB 1.525 33.850 32.600 -0.457 0.000 1.744 262 M HN 0.316 nan 8.290 nan 0.000 0.494 263 H N 4.044 122.582 119.070 -0.886 0.000 2.897 263 H HA 0.230 4.801 4.556 0.025 0.000 0.347 263 H C -1.805 173.424 175.328 -0.164 0.000 1.068 263 H CA -0.205 55.644 56.048 -0.331 0.000 1.426 263 H CB 1.105 30.567 29.762 -0.500 0.000 1.410 263 H HN 0.496 nan 8.280 nan 0.000 0.597 264 P HA -0.098 nan 4.420 nan 0.000 0.218 264 P C 0.939 178.253 177.300 0.024 0.000 1.149 264 P CA 1.969 64.999 63.100 -0.116 0.000 0.817 264 P CB 0.418 32.007 31.700 -0.185 0.000 0.785 265 T N -6.085 108.585 114.554 0.193 0.000 3.098 265 T HA 0.374 4.739 4.350 0.025 0.000 0.256 265 T C 1.770 176.552 174.700 0.137 0.000 0.921 265 T CA 0.426 62.621 62.100 0.159 0.000 0.916 265 T CB -0.758 68.174 68.868 0.106 0.000 1.246 265 T HN -0.040 nan 8.240 nan 0.000 0.511 266 A N 0.972 123.834 122.820 0.069 0.000 2.015 266 A HA 0.279 4.614 4.320 0.025 0.000 0.219 266 A C 1.160 178.842 177.584 0.163 0.000 1.163 266 A CA 0.856 52.765 52.037 -0.213 0.000 0.646 266 A CB -0.732 17.701 19.000 -0.945 0.000 0.806 266 A HN 0.488 nan 8.150 nan 0.000 0.448 267 F N -0.300 119.651 119.950 0.002 0.000 2.708 267 F HA 0.293 4.835 4.527 0.024 0.000 0.300 267 F C 1.357 177.192 175.800 0.058 0.000 1.118 267 F CA -0.880 57.134 58.000 0.024 0.000 1.307 267 F CB -0.285 38.755 39.000 0.065 0.000 0.986 267 F HN 0.181 nan 8.300 nan 0.000 0.522 268 K N 0.123 120.648 120.400 0.209 0.000 2.152 268 K HA -0.129 4.206 4.320 0.025 0.000 0.206 268 K C 2.217 178.852 176.600 0.057 0.000 1.048 268 K CA 1.350 57.711 56.287 0.123 0.000 0.933 268 K CB -0.345 32.206 32.500 0.085 0.000 0.721 268 K HN 0.381 nan 8.250 nan 0.000 0.447 269 G N 0.625 109.448 108.800 0.038 0.000 2.598 269 G HA2 -0.110 3.865 3.960 0.025 0.000 0.215 269 G HA3 -0.110 3.865 3.960 0.025 0.000 0.215 269 G C 1.253 176.092 174.900 -0.101 0.000 1.131 269 G CA 0.153 45.239 45.100 -0.024 0.000 0.785 269 G HN 0.110 nan 8.290 nan 0.000 0.539 270 L N 0.165 121.323 121.223 -0.108 0.000 2.477 270 L HA 0.307 4.662 4.340 0.025 0.000 0.220 270 L C 1.705 178.383 176.870 -0.321 0.000 1.106 270 L CA -0.169 54.560 54.840 -0.186 0.000 0.851 270 L CB -0.188 41.772 42.059 -0.166 0.000 0.994 270 L HN 0.171 nan 8.230 nan 0.000 0.462 271 A N 1.558 124.177 122.820 -0.336 0.000 2.520 271 A HA 0.395 4.730 4.320 0.025 0.000 0.245 271 A C -0.256 177.044 177.584 -0.474 0.000 1.072 271 A CA 0.119 51.739 52.037 -0.694 0.000 0.761 271 A CB -0.105 18.693 19.000 -0.336 0.000 1.004 271 A HN 0.256 nan 8.150 nan 0.000 0.499 272 L N 3.988 124.887 121.223 -0.540 0.000 2.298 272 L HA 0.364 4.719 4.340 0.025 0.000 0.284 272 L C -0.258 176.494 176.870 -0.197 0.000 1.013 272 L CA -0.411 54.258 54.840 -0.284 0.000 0.824 272 L CB 1.345 43.260 42.059 -0.240 0.000 1.221 272 L HN 0.674 nan 8.230 nan 0.000 0.418 273 N N 2.649 121.274 118.700 -0.125 0.000 2.407 273 N HA 0.243 4.998 4.740 0.025 0.000 0.277 273 N C -0.780 174.702 175.510 -0.048 0.000 0.995 273 N CA -0.348 52.653 53.050 -0.081 0.000 0.903 273 N CB 2.341 40.783 38.487 -0.074 0.000 1.218 273 N HN 0.635 nan 8.380 nan 0.000 0.487 274 D N 0.096 120.477 120.400 -0.032 0.000 2.556 274 D HA 0.178 4.833 4.640 0.025 0.000 0.237 274 D C 1.092 177.379 176.300 -0.022 0.000 1.296 274 D CA -0.239 53.747 54.000 -0.022 0.000 0.807 274 D CB 0.099 40.892 40.800 -0.012 0.000 1.084 274 D HN 0.673 nan 8.370 nan 0.000 0.510 275 G N -0.148 108.637 108.800 -0.025 0.000 2.205 275 G HA2 -0.257 3.718 3.960 0.025 0.000 0.261 275 G HA3 -0.257 3.718 3.960 0.025 0.000 0.261 275 G C 0.271 175.156 174.900 -0.026 0.000 0.980 275 G CA 0.547 45.633 45.100 -0.022 0.000 0.632 275 G HN 0.456 nan 8.290 nan 0.000 0.533 276 T N 1.464 116.000 114.554 -0.030 0.000 2.788 276 T HA 0.693 5.058 4.350 0.025 0.000 0.296 276 T C 0.411 175.068 174.700 -0.072 0.000 1.009 276 T CA 0.435 62.511 62.100 -0.041 0.000 0.949 276 T CB 1.530 70.379 68.868 -0.031 0.000 0.946 276 T HN 1.242 nan 8.240 nan 0.000 0.453 277 A N 2.133 124.864 122.820 -0.148 0.000 2.440 277 A HA 0.619 4.954 4.320 0.025 0.000 0.251 277 A C 1.456 178.827 177.584 -0.354 0.000 1.089 277 A CA 0.344 52.166 52.037 -0.359 0.000 0.779 277 A CB -0.445 18.087 19.000 -0.781 0.000 1.022 277 A HN 1.508 nan 8.150 nan 0.000 0.492 278 G N 0.096 108.729 108.800 -0.278 0.000 2.176 278 G HA2 0.308 4.283 3.960 0.025 0.000 0.232 278 G HA3 0.308 4.283 3.960 0.025 0.000 0.232 278 G C 0.207 175.099 174.900 -0.012 0.000 0.986 278 G CA 0.344 45.389 45.100 -0.090 0.000 0.643 278 G HN 2.431 nan 8.290 nan 0.000 0.522 279 A N -0.781 122.038 122.820 -0.002 0.000 2.574 279 A HA 0.970 5.305 4.320 0.025 0.000 0.297 279 A C -0.791 176.819 177.584 0.042 0.000 1.062 279 A CA -0.120 51.894 52.037 -0.039 0.000 0.686 279 A CB 1.356 20.312 19.000 -0.073 0.000 1.285 279 A HN 1.785 nan 8.150 nan 0.000 0.403 280 F N -0.523 119.399 119.950 -0.047 0.000 2.629 280 F HA 0.937 5.478 4.527 0.023 0.000 0.316 280 F C -0.484 175.260 175.800 -0.092 0.000 1.081 280 F CA -0.705 57.255 58.000 -0.066 0.000 0.954 280 F CB 1.729 40.696 39.000 -0.055 0.000 1.337 280 F HN 0.669 nan 8.300 nan 0.000 0.474 281 T N 1.591 116.246 114.554 0.168 0.000 2.933 281 T HA 0.529 4.894 4.350 0.025 0.000 0.305 281 T C -1.937 172.839 174.700 0.125 0.000 1.092 281 T CA -0.608 61.508 62.100 0.027 0.000 1.008 281 T CB 1.329 70.152 68.868 -0.075 0.000 1.102 281 T HN 1.003 nan 8.240 nan 0.000 0.469 282 K N 2.612 123.042 120.400 0.049 0.000 2.543 282 K HA 0.555 4.890 4.320 0.025 0.000 0.255 282 K C -0.968 175.584 176.600 -0.080 0.000 0.934 282 K CA -0.593 55.697 56.287 0.004 0.000 0.810 282 K CB 1.835 34.358 32.500 0.038 0.000 1.315 282 K HN 0.609 nan 8.250 nan 0.000 0.433 283 S N 3.516 119.173 115.700 -0.071 0.000 2.528 283 S HA 0.392 4.877 4.470 0.025 0.000 0.277 283 S C -0.135 174.411 174.600 -0.090 0.000 1.297 283 S CA -0.239 57.903 58.200 -0.097 0.000 1.052 283 S CB 0.147 63.301 63.200 -0.076 0.000 0.917 283 S HN 0.383 nan 8.310 nan 0.000 0.492 284 I N 2.347 122.839 120.570 -0.130 0.000 2.533 284 I HA 0.256 4.441 4.170 0.025 0.000 0.290 284 I C -0.387 175.652 176.117 -0.129 0.000 1.056 284 I CA -0.445 60.789 61.300 -0.110 0.000 1.057 284 I CB 2.372 40.297 38.000 -0.126 0.000 1.240 284 I HN 0.412 nan 8.210 nan 0.000 0.423 285 T N 6.757 121.259 114.554 -0.085 0.000 2.743 285 T HA 0.461 4.826 4.350 0.025 0.000 0.292 285 T C 0.093 174.752 174.700 -0.069 0.000 0.972 285 T CA -0.512 61.538 62.100 -0.083 0.000 0.967 285 T CB 0.526 69.362 68.868 -0.053 0.000 0.926 285 T HN 0.271 nan 8.240 nan 0.000 0.459 286 L N 6.480 127.649 121.223 -0.089 0.000 2.513 286 L HA 0.146 4.502 4.340 0.025 0.000 0.272 286 L C -0.847 176.008 176.870 -0.024 0.000 1.187 286 L CA -1.366 53.431 54.840 -0.071 0.000 0.895 286 L CB 0.518 42.526 42.059 -0.085 0.000 1.147 286 L HN 0.444 nan 8.230 nan 0.000 0.483 287 P HA -0.010 nan 4.420 nan 0.000 0.227 287 P C -0.061 177.125 177.300 -0.190 0.000 1.161 287 P CA 1.037 64.082 63.100 -0.091 0.000 0.788 287 P CB 0.569 32.208 31.700 -0.103 0.000 0.822 288 K N -0.892 119.368 120.400 -0.234 0.000 2.508 288 K HA 0.384 4.719 4.320 0.025 0.000 0.260 288 K C -0.391 176.181 176.600 -0.047 0.000 0.949 288 K CA -0.480 55.563 56.287 -0.406 0.000 0.834 288 K CB 1.465 33.109 32.500 -1.426 0.000 1.365 288 K HN -0.278 nan 8.250 nan 0.000 0.437 289 T N 0.819 115.398 114.554 0.042 0.000 2.907 289 T HA 0.546 4.911 4.350 0.025 0.000 0.298 289 T C 0.582 175.499 174.700 0.362 0.000 1.017 289 T CA 0.901 63.130 62.100 0.214 0.000 1.118 289 T CB 0.872 69.839 68.868 0.166 0.000 0.948 289 T HN 0.805 nan 8.240 nan 0.000 0.531 290 G N 1.755 110.815 108.800 0.434 0.000 2.225 290 G HA2 -0.003 3.972 3.960 0.025 0.000 0.203 290 G HA3 -0.003 3.972 3.960 0.025 0.000 0.203 290 G C -1.790 173.391 174.900 0.469 0.000 1.335 290 G CA -0.889 44.468 45.100 0.429 0.000 1.183 290 G HN 0.665 nan 8.290 nan 0.000 0.488 291 Y N 1.105 121.496 120.300 0.152 0.000 2.331 291 Y HA 0.786 5.351 4.550 0.026 0.000 0.338 291 Y C -0.840 175.010 175.900 -0.083 0.000 0.992 291 Y CA -1.079 57.074 58.100 0.087 0.000 1.121 291 Y CB 1.016 39.479 38.460 0.005 0.000 1.184 291 Y HN 0.525 nan 8.280 nan 0.000 0.469 292 Y N 5.662 125.682 120.300 -0.467 0.000 2.468 292 Y HA 0.593 5.158 4.550 0.025 0.000 0.342 292 Y C -0.425 175.180 175.900 -0.493 0.000 1.021 292 Y CA -1.015 56.800 58.100 -0.475 0.000 1.079 292 Y CB 1.922 39.809 38.460 -0.955 0.000 1.226 292 Y HN 0.445 nan 8.280 nan 0.000 0.460 293 M N 4.448 124.120 119.600 0.120 0.000 2.243 293 M HA 0.413 4.908 4.480 0.025 0.000 0.324 293 M C -1.644 175.021 176.300 0.608 0.000 1.031 293 M CA -0.838 54.705 55.300 0.404 0.000 0.949 293 M CB 2.005 34.936 32.600 0.551 0.000 1.615 293 M HN 0.440 nan 8.290 nan 0.000 0.430 294 L N 4.289 125.866 121.223 0.590 0.000 2.333 294 L HA 0.554 4.909 4.340 0.025 0.000 0.280 294 L C -1.752 175.301 176.870 0.306 0.000 1.004 294 L CA -0.360 54.756 54.840 0.459 0.000 0.820 294 L CB 1.171 43.454 42.059 0.374 0.000 1.247 294 L HN 0.609 nan 8.230 nan 0.000 0.416 295 Y N 5.046 125.295 120.300 -0.085 0.000 2.341 295 Y HA 0.760 5.326 4.550 0.026 0.000 0.337 295 Y C -1.307 174.544 175.900 -0.082 0.000 1.014 295 Y CA -0.659 57.116 58.100 -0.542 0.000 1.111 295 Y CB 1.610 39.539 38.460 -0.885 0.000 1.194 295 Y HN 0.421 nan 8.280 nan 0.000 0.462 296 V N 5.723 125.294 119.914 -0.572 0.000 2.656 296 V HA 0.955 5.090 4.120 0.025 0.000 0.307 296 V C -0.594 175.175 176.094 -0.542 0.000 1.051 296 V CA -0.156 61.954 62.300 -0.317 0.000 0.893 296 V CB 1.183 32.977 31.823 -0.048 0.000 0.999 296 V HN 1.042 nan 8.190 nan 0.000 0.426 297 A N 3.868 126.541 122.820 -0.244 0.000 2.532 297 A HA 0.706 5.041 4.320 0.025 0.000 0.295 297 A C -1.280 176.363 177.584 0.098 0.000 1.160 297 A CA -0.713 51.267 52.037 -0.095 0.000 0.661 297 A CB 1.694 20.646 19.000 -0.080 0.000 1.293 297 A HN 0.682 nan 8.150 nan 0.000 0.444 298 N N -0.274 118.523 118.700 0.162 0.000 2.370 298 N HA 0.599 5.354 4.740 0.025 0.000 0.303 298 N C -1.584 174.052 175.510 0.210 0.000 1.103 298 N CA -0.228 52.932 53.050 0.182 0.000 0.848 298 N CB 1.882 40.490 38.487 0.202 0.000 1.235 298 N HN 0.374 nan 8.380 nan 0.000 0.496 299 V N 3.315 123.352 119.914 0.205 0.000 2.398 299 V HA 0.352 4.487 4.120 0.025 0.000 0.286 299 V C 0.008 176.228 176.094 0.211 0.000 1.026 299 V CA -0.777 61.615 62.300 0.153 0.000 0.868 299 V CB 1.392 33.244 31.823 0.049 0.000 0.982 299 V HN 0.518 nan 8.190 nan 0.000 0.443 300 L N 4.351 125.623 121.223 0.081 0.000 2.312 300 L HA 0.528 4.883 4.340 0.025 0.000 0.281 300 L C 0.069 177.008 176.870 0.115 0.000 1.070 300 L CA 0.328 55.232 54.840 0.106 0.000 0.805 300 L CB 1.306 43.316 42.059 -0.081 0.000 1.174 300 L HN 0.814 nan 8.230 nan 0.000 0.434 301 E N 4.034 124.398 120.200 0.274 0.000 2.191 301 E HA 0.651 5.016 4.350 0.025 0.000 0.278 301 E C -1.473 175.235 176.600 0.181 0.000 0.972 301 E CA -0.728 55.817 56.400 0.241 0.000 0.804 301 E CB 1.443 31.417 29.700 0.458 0.000 1.110 301 E HN 0.563 nan 8.360 nan 0.000 0.394 302 V N 0.897 120.901 119.914 0.150 0.000 3.188 302 V HA 0.327 4.462 4.120 0.025 0.000 0.305 302 V C 0.093 176.281 176.094 0.156 0.000 1.232 302 V CA -0.793 61.594 62.300 0.146 0.000 1.043 302 V CB 1.816 33.729 31.823 0.151 0.000 1.068 302 V HN 0.666 nan 8.190 nan 0.000 0.439 303 D N 0.696 121.177 120.400 0.134 0.000 2.117 303 D HA 0.104 4.759 4.640 0.025 0.000 0.198 303 D C 0.200 176.582 176.300 0.136 0.000 0.982 303 D CA 2.453 56.523 54.000 0.118 0.000 0.828 303 D CB 0.303 41.156 40.800 0.089 0.000 0.967 303 D HN 0.875 nan 8.370 nan 0.000 0.464 304 D N -1.972 118.526 120.400 0.164 0.000 2.623 304 D HA 0.272 4.927 4.640 0.025 0.000 0.241 304 D C -1.513 174.954 176.300 0.279 0.000 1.241 304 D CA -0.868 53.236 54.000 0.175 0.000 0.788 304 D CB 1.286 42.127 40.800 0.067 0.000 1.413 304 D HN -0.012 nan 8.370 nan 0.000 0.429 305 W N 1.057 122.364 121.300 0.012 0.000 3.118 305 W HA 0.764 5.438 4.660 0.024 0.000 0.328 305 W C -1.723 174.800 176.519 0.006 0.000 1.239 305 W CA -0.997 56.348 57.345 0.001 0.000 1.176 305 W CB 0.820 30.277 29.460 -0.004 0.000 1.433 305 W HN 0.443 nan 8.180 nan 0.000 0.562 306 S N 0.489 116.237 115.700 0.080 0.000 2.547 306 S HA 0.699 5.184 4.470 0.025 0.000 0.270 306 S C -2.088 172.545 174.600 0.055 0.000 1.150 306 S CA -0.436 57.705 58.200 -0.099 0.000 0.850 306 S CB 1.765 64.912 63.200 -0.089 0.000 1.118 306 S HN 0.478 nan 8.310 nan 0.000 0.461 307 V N 4.102 124.037 119.914 0.036 0.000 2.444 307 V HA 0.429 4.564 4.120 0.025 0.000 0.294 307 V C -0.393 175.741 176.094 0.067 0.000 1.022 307 V CA -0.797 61.559 62.300 0.094 0.000 0.850 307 V CB 1.578 33.530 31.823 0.216 0.000 0.992 307 V HN 0.984 nan 8.190 nan 0.000 0.426 308 D N 4.416 124.846 120.400 0.050 0.000 2.478 308 D HA 0.439 5.094 4.640 0.025 0.000 0.269 308 D C 1.274 177.604 176.300 0.050 0.000 1.232 308 D CA -0.008 54.013 54.000 0.036 0.000 1.059 308 D CB 1.227 42.040 40.800 0.020 0.000 1.104 308 D HN 0.457 nan 8.370 nan 0.000 0.566 309 A N -0.423 122.417 122.820 0.034 0.000 2.019 309 A HA -0.148 4.187 4.320 0.025 0.000 0.219 309 A C 1.373 178.982 177.584 0.042 0.000 1.164 309 A CA 1.379 53.437 52.037 0.036 0.000 0.644 309 A CB -0.582 18.430 19.000 0.020 0.000 0.805 309 A HN 0.558 nan 8.150 nan 0.000 0.449 310 D N -1.219 119.202 120.400 0.036 0.000 2.340 310 D HA 0.234 4.889 4.640 0.025 0.000 0.220 310 D C 1.343 177.671 176.300 0.046 0.000 1.039 310 D CA 1.012 55.032 54.000 0.034 0.000 0.866 310 D CB 0.058 40.871 40.800 0.021 0.000 0.913 310 D HN 0.586 nan 8.370 nan 0.000 0.523 311 G N 1.770 110.611 108.800 0.068 0.000 2.143 311 G HA2 -0.309 3.666 3.960 0.025 0.000 0.249 311 G HA3 -0.309 3.666 3.960 0.025 0.000 0.249 311 G C 0.398 175.316 174.900 0.030 0.000 0.981 311 G CA 0.060 45.213 45.100 0.088 0.000 0.665 311 G HN 0.361 nan 8.290 nan 0.000 0.528 312 K N 0.306 120.718 120.400 0.020 0.000 2.339 312 K HA 0.501 4.836 4.320 0.025 0.000 0.286 312 K C 0.191 176.788 176.600 -0.006 0.000 1.050 312 K CA -0.828 55.457 56.287 -0.003 0.000 0.956 312 K CB 0.404 32.905 32.500 0.003 0.000 0.990 312 K HN 0.212 nan 8.250 nan 0.000 0.475 313 L N 4.954 126.155 121.223 -0.036 0.000 2.290 313 L HA 0.269 4.624 4.340 0.025 0.000 0.284 313 L C -0.522 176.351 176.870 0.006 0.000 1.078 313 L CA 0.421 55.250 54.840 -0.019 0.000 0.815 313 L CB 1.041 43.044 42.059 -0.093 0.000 1.162 313 L HN 0.768 nan 8.230 nan 0.000 0.435 314 T N 0.995 115.579 114.554 0.049 0.000 2.908 314 T HA 0.888 5.253 4.350 0.025 0.000 0.290 314 T C -0.133 174.623 174.700 0.094 0.000 1.034 314 T CA -0.168 61.961 62.100 0.047 0.000 1.010 314 T CB 1.715 70.603 68.868 0.033 0.000 1.068 314 T HN 0.801 nan 8.240 nan 0.000 0.481 315 T N -1.664 112.933 114.554 0.072 0.000 2.864 315 T HA 0.759 5.124 4.350 0.025 0.000 0.299 315 T C -0.738 174.006 174.700 0.073 0.000 1.166 315 T CA -0.785 61.376 62.100 0.102 0.000 1.007 315 T CB 1.931 70.839 68.868 0.068 0.000 1.219 315 T HN 0.911 nan 8.240 nan 0.000 0.506 316 T N -0.743 113.863 114.554 0.088 0.000 2.916 316 T HA 0.592 4.957 4.350 0.025 0.000 0.305 316 T C 0.815 175.563 174.700 0.081 0.000 1.119 316 T CA 0.756 62.898 62.100 0.069 0.000 1.008 316 T CB 0.710 69.613 68.868 0.057 0.000 1.129 316 T HN 2.259 nan 8.240 nan 0.000 0.480 317 G N 3.016 111.859 108.800 0.072 0.000 2.246 317 G HA2 -0.187 3.788 3.960 0.025 0.000 0.273 317 G HA3 -0.187 3.788 3.960 0.025 0.000 0.273 317 G C -0.093 174.865 174.900 0.096 0.000 1.055 317 G CA 0.493 45.640 45.100 0.079 0.000 0.851 317 G HN 0.864 nan 8.290 nan 0.000 0.500 318 E N -0.771 119.486 120.200 0.095 0.000 2.452 318 E HA 0.251 4.616 4.350 0.025 0.000 0.261 318 E C 0.583 177.272 176.600 0.149 0.000 0.987 318 E CA -0.097 56.373 56.400 0.116 0.000 0.926 318 E CB 1.136 30.891 29.700 0.091 0.000 0.934 318 E HN 0.125 nan 8.360 nan 0.000 0.452 319 V N 5.502 125.523 119.914 0.178 0.000 2.356 319 V HA 0.079 4.214 4.120 0.025 0.000 0.258 319 V C -0.463 175.779 176.094 0.248 0.000 1.065 319 V CA -0.161 62.217 62.300 0.130 0.000 0.935 319 V CB -0.364 31.516 31.823 0.095 0.000 1.061 319 V HN 0.637 nan 8.190 nan 0.000 0.484 320 W N 5.488 126.743 121.300 -0.074 0.000 2.320 320 W HA 0.359 5.035 4.660 0.026 0.000 0.287 320 W C -0.018 176.469 176.519 -0.054 0.000 1.041 320 W CA -0.402 56.910 57.345 -0.056 0.000 1.148 320 W CB 1.533 30.983 29.460 -0.016 0.000 1.046 320 W HN 0.596 nan 8.180 nan 0.000 0.295 321 E N 1.937 121.940 120.200 -0.329 0.000 2.481 321 E HA -0.001 4.364 4.350 0.025 0.000 0.198 321 E C 1.098 177.508 176.600 -0.317 0.000 1.027 321 E CA 0.079 56.330 56.400 -0.249 0.000 0.900 321 E CB 1.002 30.574 29.700 -0.214 0.000 0.993 321 E HN 0.196 nan 8.360 nan 0.000 0.482 322 V N -1.139 118.423 119.914 -0.585 0.000 2.904 322 V HA 0.198 4.333 4.120 0.025 0.000 0.305 322 V C -1.761 174.189 176.094 -0.240 0.000 1.067 322 V CA -1.482 60.551 62.300 -0.445 0.000 1.044 322 V CB 0.946 32.405 31.823 -0.608 0.000 1.050 322 V HN -0.147 nan 8.190 nan 0.000 0.475 323 P HA 0.168 nan 4.420 nan 0.000 0.219 323 P C 0.448 177.814 177.300 0.109 0.000 1.150 323 P CA 1.520 64.633 63.100 0.022 0.000 0.814 323 P CB 0.087 31.805 31.700 0.028 0.000 0.787 324 A N -0.385 122.529 122.820 0.156 0.000 2.284 324 A HA 0.394 4.729 4.320 0.025 0.000 0.317 324 A C 0.832 178.650 177.584 0.389 0.000 1.120 324 A CA -0.528 51.647 52.037 0.230 0.000 0.900 324 A CB 0.753 19.888 19.000 0.226 0.000 1.319 324 A HN -0.152 nan 8.150 nan 0.000 0.494 325 K N -0.319 120.259 120.400 0.296 0.000 2.487 325 K HA 0.160 4.495 4.320 0.025 0.000 0.192 325 K C 0.579 177.366 176.600 0.312 0.000 1.027 325 K CA 0.660 57.107 56.287 0.266 0.000 1.054 325 K CB 0.163 32.720 32.500 0.094 0.000 0.824 325 K HN 0.654 nan 8.250 nan 0.000 0.510 326 G N 0.644 109.663 108.800 0.366 0.000 2.563 326 G HA2 0.402 4.377 3.960 0.025 0.000 0.302 326 G HA3 0.402 4.377 3.960 0.025 0.000 0.302 326 G C -0.818 174.234 174.900 0.254 0.000 1.301 326 G CA -0.785 44.502 45.100 0.312 0.000 0.965 326 G HN 0.240 nan 8.290 nan 0.000 0.480 327 C N -0.828 118.592 119.300 0.200 0.000 2.358 327 C HA 0.771 5.246 4.460 0.025 0.000 0.342 327 C C -0.401 174.557 174.990 -0.054 0.000 1.234 327 C CA -1.585 57.421 59.018 -0.020 0.000 1.969 327 C CB 0.034 27.686 27.740 -0.146 0.000 2.346 327 C HN 0.600 nan 8.230 nan 0.000 0.525 328 W N 2.674 123.958 121.300 -0.026 0.000 2.311 328 W HA 0.545 5.218 4.660 0.022 0.000 0.310 328 W C 0.334 176.852 176.519 -0.002 0.000 1.274 328 W CA -0.048 57.297 57.345 0.001 0.000 1.215 328 W CB 1.107 30.560 29.460 -0.011 0.000 1.227 328 W HN 0.836 nan 8.180 nan 0.000 0.523 329 V N 1.540 121.561 119.914 0.177 0.000 3.001 329 V HA 0.564 4.699 4.120 0.025 0.000 0.314 329 V C -0.667 175.513 176.094 0.144 0.000 1.099 329 V CA -1.266 61.104 62.300 0.117 0.000 0.989 329 V CB 2.036 33.889 31.823 0.051 0.000 1.040 329 V HN 0.585 nan 8.190 nan 0.000 0.434 330 N N 1.921 120.674 118.700 0.089 0.000 2.392 330 N HA 0.512 5.267 4.740 0.025 0.000 0.283 330 N C -1.271 174.269 175.510 0.049 0.000 1.003 330 N CA -0.513 52.595 53.050 0.096 0.000 0.892 330 N CB 1.685 40.209 38.487 0.062 0.000 1.193 330 N HN 0.818 nan 8.380 nan 0.000 0.487 331 I N 2.352 123.004 120.570 0.138 0.000 2.336 331 I HA 0.224 4.409 4.170 0.025 0.000 0.292 331 I C 0.018 176.250 176.117 0.192 0.000 0.991 331 I CA -0.321 61.041 61.300 0.104 0.000 1.227 331 I CB 1.702 39.834 38.000 0.220 0.000 1.366 331 I HN 0.290 nan 8.210 nan 0.000 0.466 332 T N 7.026 121.569 114.554 -0.018 0.000 2.848 332 T HA 0.605 4.970 4.350 0.025 0.000 0.285 332 T C -0.278 174.316 174.700 -0.176 0.000 0.995 332 T CA -0.396 61.719 62.100 0.024 0.000 0.970 332 T CB 1.570 70.414 68.868 -0.040 0.000 0.976 332 T HN 0.272 nan 8.240 nan 0.000 0.441 333 I N 3.279 123.776 120.570 -0.122 0.000 2.389 333 I HA 0.434 4.619 4.170 0.025 0.000 0.288 333 I C 0.384 176.441 176.117 -0.101 0.000 0.999 333 I CA -0.634 60.510 61.300 -0.261 0.000 1.129 333 I CB 1.659 39.382 38.000 -0.461 0.000 1.288 333 I HN 0.668 nan 8.210 nan 0.000 0.444 334 S N 5.742 121.336 115.700 -0.178 0.000 2.621 334 S HA 0.652 5.137 4.470 0.025 0.000 0.302 334 S C -0.695 173.783 174.600 -0.204 0.000 1.093 334 S CA -0.852 57.274 58.200 -0.122 0.000 1.017 334 S CB 2.525 65.657 63.200 -0.112 0.000 1.077 334 S HN 0.629 nan 8.310 nan 0.000 0.517 335 K N 1.621 121.947 120.400 -0.123 0.000 2.613 335 K HA 0.503 4.838 4.320 0.025 0.000 0.248 335 K C -2.925 173.630 176.600 -0.074 0.000 0.959 335 K CA -1.706 54.489 56.287 -0.154 0.000 0.855 335 K CB 1.291 33.718 32.500 -0.122 0.000 1.143 335 K HN 0.476 nan 8.250 nan 0.000 0.437 336 P HA 0.000 nan 4.420 nan 0.000 0.216 336 P CA 0.000 63.028 63.100 -0.120 0.000 0.800 336 P CB 0.000 31.649 31.700 -0.086 0.000 0.726