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 1z8t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVLVTGFEP FGGEKINPTE RIAKDLDGIK IGDAQVFGRV LPVVFGKAKE DATA SEQUENCE VLEKTLEEIK PDIAIHVGLA PGRSAISIER IAVNAIDARI PDNEGKKIED DATA SEQUENCE EPIVPGAPTA YFSTLPIKKI MKKLHERGIP AYISNSAGLY LSNYVMYLSL DATA SEQUENCE HHSATKGYPK MSGFIHVPYI PEQIIDKIGK GQVPPSMSYE MQLEAVKVAI DATA SEQUENCE EVALEELL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 K N 1.860 122.289 120.400 0.049 0.000 2.443 2 K HA 0.858 5.177 4.320 -0.002 0.000 0.252 2 K C -1.223 175.419 176.600 0.070 0.000 0.933 2 K CA -0.823 55.535 56.287 0.119 0.000 0.792 2 K CB 3.275 35.800 32.500 0.043 0.000 1.185 2 K HN 0.453 nan 8.250 nan 0.000 0.425 3 V N 3.756 123.759 119.914 0.147 0.000 2.604 3 V HA 0.395 4.513 4.120 -0.002 0.000 0.305 3 V C -0.644 175.514 176.094 0.105 0.000 1.043 3 V CA -0.989 61.351 62.300 0.066 0.000 0.888 3 V CB 2.032 33.873 31.823 0.030 0.000 0.995 3 V HN 0.611 nan 8.190 nan 0.000 0.429 4 L N 5.901 127.111 121.223 -0.022 0.000 2.305 4 L HA 0.717 5.056 4.340 -0.002 0.000 0.284 4 L C -1.199 175.598 176.870 -0.121 0.000 1.013 4 L CA -0.329 54.486 54.840 -0.041 0.000 0.819 4 L CB 1.807 43.797 42.059 -0.114 0.000 1.227 4 L HN 0.479 nan 8.230 nan 0.000 0.417 5 V N 3.816 123.685 119.914 -0.076 0.000 2.448 5 V HA 0.542 4.661 4.120 -0.002 0.000 0.295 5 V C 0.284 176.312 176.094 -0.110 0.000 1.025 5 V CA -0.441 61.780 62.300 -0.132 0.000 0.859 5 V CB 2.102 33.872 31.823 -0.089 0.000 0.988 5 V HN 0.904 nan 8.190 nan 0.000 0.431 6 T N 1.467 115.931 114.554 -0.150 0.000 2.924 6 T HA 0.921 5.269 4.350 -0.002 0.000 0.291 6 T C -0.038 174.536 174.700 -0.209 0.000 1.045 6 T CA -0.310 61.705 62.100 -0.141 0.000 1.015 6 T CB 2.169 70.983 68.868 -0.090 0.000 1.103 6 T HN 0.985 nan 8.240 nan 0.000 0.496 7 G N 0.094 108.756 108.800 -0.230 0.000 2.798 7 G HA2 0.725 4.684 3.960 -0.002 0.000 0.286 7 G HA3 0.725 4.684 3.960 -0.002 0.000 0.286 7 G C -1.892 172.838 174.900 -0.284 0.000 1.389 7 G CA -1.058 43.944 45.100 -0.163 0.000 0.894 7 G HN 0.634 nan 8.290 nan 0.000 0.488 8 F N 0.070 120.070 119.950 0.084 0.000 2.561 8 F HA 0.408 4.934 4.527 -0.002 0.000 0.321 8 F C 0.760 176.638 175.800 0.129 0.000 1.065 8 F CA -0.793 57.259 58.000 0.087 0.000 0.934 8 F CB 2.241 41.287 39.000 0.076 0.000 1.215 8 F HN 0.689 nan 8.300 nan 0.000 0.471 9 E N 1.766 122.170 120.200 0.340 0.000 2.376 9 E HA 0.357 4.706 4.350 -0.002 0.000 0.254 9 E C -2.720 174.078 176.600 0.330 0.000 1.213 9 E CA -1.874 54.676 56.400 0.250 0.000 0.945 9 E CB -0.169 29.640 29.700 0.181 0.000 1.057 9 E HN 0.148 nan 8.360 nan 0.000 0.479 10 P HA 0.097 nan 4.420 nan 0.000 0.270 10 P C -1.065 176.430 177.300 0.325 0.000 1.223 10 P CA 0.162 63.402 63.100 0.233 0.000 0.785 10 P CB 0.164 31.933 31.700 0.116 0.000 0.923 11 F N -3.026 116.979 119.950 0.092 0.000 2.741 11 F HA 0.618 5.145 4.527 -0.001 0.000 0.311 11 F C 0.642 176.488 175.800 0.076 0.000 1.149 11 F CA -0.524 57.526 58.000 0.083 0.000 0.930 11 F CB 0.484 39.541 39.000 0.095 0.000 1.312 11 F HN 0.546 nan 8.300 nan 0.000 0.450 12 G N 0.432 109.299 108.800 0.112 0.000 2.225 12 G HA2 0.224 4.183 3.960 -0.002 0.000 0.267 12 G HA3 0.224 4.183 3.960 -0.002 0.000 0.267 12 G C 1.276 176.128 174.900 -0.079 0.000 1.024 12 G CA 1.258 46.349 45.100 -0.015 0.000 0.784 12 G HN 2.783 nan 8.290 nan 0.000 0.507 13 G N -1.651 107.122 108.800 -0.046 0.000 2.258 13 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.233 13 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.233 13 G C 0.249 175.111 174.900 -0.062 0.000 1.006 13 G CA 0.637 45.713 45.100 -0.041 0.000 0.620 13 G HN 0.959 nan 8.290 nan 0.000 0.511 14 E N 0.736 120.863 120.200 -0.123 0.000 2.452 14 E HA 0.297 4.646 4.350 -0.002 0.000 0.261 14 E C 1.107 177.681 176.600 -0.043 0.000 0.987 14 E CA 0.099 56.440 56.400 -0.099 0.000 0.926 14 E CB 0.966 30.568 29.700 -0.162 0.000 0.934 14 E HN 0.268 nan 8.360 nan 0.000 0.452 15 K N 1.466 121.852 120.400 -0.023 0.000 2.365 15 K HA 0.152 4.471 4.320 -0.002 0.000 0.197 15 K C 0.824 177.435 176.600 0.018 0.000 1.042 15 K CA 0.391 56.677 56.287 -0.002 0.000 0.987 15 K CB -0.014 32.480 32.500 -0.009 0.000 0.779 15 K HN 0.563 nan 8.250 nan 0.000 0.484 16 I N -3.471 117.114 120.570 0.026 0.000 3.074 16 I HA 0.497 4.666 4.170 -0.002 0.000 0.310 16 I C -1.414 174.763 176.117 0.099 0.000 1.153 16 I CA -1.105 60.228 61.300 0.056 0.000 0.993 16 I CB 2.382 40.405 38.000 0.039 0.000 1.237 16 I HN -0.291 nan 8.210 nan 0.000 0.443 17 N N 4.533 123.318 118.700 0.141 0.000 2.549 17 N HA 0.391 5.130 4.740 -0.002 0.000 0.281 17 N C -2.148 173.485 175.510 0.204 0.000 1.084 17 N CA -2.096 51.083 53.050 0.215 0.000 0.862 17 N CB 2.394 41.061 38.487 0.300 0.000 1.333 17 N HN 0.457 nan 8.380 nan 0.000 0.523 18 P HA -0.179 nan 4.420 nan 0.000 0.218 18 P C 1.080 178.548 177.300 0.279 0.000 1.146 18 P CA 1.544 64.800 63.100 0.261 0.000 0.820 18 P CB 0.014 31.895 31.700 0.301 0.000 0.778 19 T N -2.861 111.839 114.554 0.244 0.000 2.962 19 T HA -0.133 4.216 4.350 -0.002 0.000 0.270 19 T C 1.888 176.680 174.700 0.153 0.000 1.088 19 T CA 1.029 63.246 62.100 0.194 0.000 1.127 19 T CB -0.680 68.314 68.868 0.210 0.000 0.883 19 T HN 0.240 nan 8.240 nan 0.000 0.493 20 E N 1.224 121.521 120.200 0.162 0.000 2.047 20 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 20 E C 2.546 179.202 176.600 0.093 0.000 0.987 20 E CA 0.766 57.232 56.400 0.111 0.000 0.799 20 E CB -0.062 29.705 29.700 0.111 0.000 0.752 20 E HN 0.503 nan 8.360 nan 0.000 0.449 21 R N 0.263 120.826 120.500 0.104 0.000 2.081 21 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 21 R C 2.563 178.985 176.300 0.202 0.000 1.131 21 R CA 1.585 57.734 56.100 0.082 0.000 0.960 21 R CB -0.399 29.837 30.300 -0.106 0.000 0.856 21 R HN 0.320 nan 8.270 nan 0.000 0.436 22 I N 0.720 121.466 120.570 0.292 0.000 2.118 22 I HA -0.338 3.831 4.170 -0.002 0.000 0.241 22 I C 2.664 178.833 176.117 0.087 0.000 1.070 22 I CA 1.539 62.956 61.300 0.196 0.000 1.327 22 I CB -0.568 37.494 38.000 0.103 0.000 1.034 22 I HN 0.237 nan 8.210 nan 0.000 0.405 23 A N 0.844 123.697 122.820 0.055 0.000 1.883 23 A HA -0.242 4.076 4.320 -0.002 0.000 0.217 23 A C 2.326 179.923 177.584 0.021 0.000 1.186 23 A CA 1.841 53.886 52.037 0.013 0.000 0.624 23 A CB -0.525 18.471 19.000 -0.008 0.000 0.822 23 A HN 0.357 nan 8.150 nan 0.000 0.444 24 K N -0.666 119.755 120.400 0.036 0.000 2.097 24 K HA -0.141 4.178 4.320 -0.002 0.000 0.206 24 K C 1.491 178.107 176.600 0.027 0.000 1.049 24 K CA 1.418 57.720 56.287 0.025 0.000 0.933 24 K CB -0.248 32.267 32.500 0.024 0.000 0.717 24 K HN 0.366 nan 8.250 nan 0.000 0.442 25 D N 0.858 121.292 120.400 0.058 0.000 2.178 25 D HA -0.081 4.558 4.640 -0.002 0.000 0.202 25 D C 1.685 178.000 176.300 0.026 0.000 0.974 25 D CA 0.946 54.984 54.000 0.063 0.000 0.841 25 D CB 0.058 40.943 40.800 0.141 0.000 0.953 25 D HN 0.127 nan 8.370 nan 0.000 0.478 26 L N 0.075 121.306 121.223 0.013 0.000 2.509 26 L HA 0.062 4.401 4.340 -0.002 0.000 0.222 26 L C 0.537 177.384 176.870 -0.038 0.000 1.123 26 L CA -0.186 54.644 54.840 -0.016 0.000 0.856 26 L CB -0.024 42.022 42.059 -0.022 0.000 0.985 26 L HN -0.145 nan 8.230 nan 0.000 0.456 27 D N 0.623 121.004 120.400 -0.032 0.000 2.450 27 D HA 0.245 4.884 4.640 -0.002 0.000 0.247 27 D C 1.238 177.475 176.300 -0.106 0.000 1.162 27 D CA 1.341 55.305 54.000 -0.060 0.000 0.879 27 D CB 0.915 41.697 40.800 -0.030 0.000 1.163 27 D HN 0.271 nan 8.370 nan 0.000 0.472 28 G N 3.089 111.770 108.800 -0.198 0.000 2.225 28 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.254 28 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.254 28 G C 0.771 175.566 174.900 -0.174 0.000 0.988 28 G CA 0.331 45.299 45.100 -0.220 0.000 0.625 28 G HN 0.814 nan 8.290 nan 0.000 0.527 29 I N -1.424 119.068 120.570 -0.130 0.000 2.945 29 I HA 0.725 4.894 4.170 -0.002 0.000 0.292 29 I C 0.088 176.142 176.117 -0.104 0.000 1.093 29 I CA -0.602 60.641 61.300 -0.095 0.000 1.336 29 I CB 0.775 38.737 38.000 -0.062 0.000 1.435 29 I HN -0.010 nan 8.210 nan 0.000 0.593 30 K N 4.988 125.343 120.400 -0.076 0.000 2.324 30 K HA 0.623 4.942 4.320 -0.002 0.000 0.253 30 K C -1.183 175.390 176.600 -0.044 0.000 0.932 30 K CA -0.570 55.678 56.287 -0.065 0.000 0.799 30 K CB 2.498 34.962 32.500 -0.060 0.000 1.154 30 K HN 0.559 nan 8.250 nan 0.000 0.425 31 I N 3.067 123.616 120.570 -0.036 0.000 2.464 31 I HA 0.242 4.411 4.170 -0.002 0.000 0.277 31 I C 0.668 176.771 176.117 -0.022 0.000 1.040 31 I CA -0.060 61.223 61.300 -0.028 0.000 1.153 31 I CB 0.997 38.981 38.000 -0.027 0.000 1.274 31 I HN 0.998 nan 8.210 nan 0.000 0.469 32 G N 5.757 114.544 108.800 -0.021 0.000 2.509 32 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.259 32 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.259 32 G C 0.200 175.090 174.900 -0.018 0.000 1.169 32 G CA 0.011 45.101 45.100 -0.017 0.000 0.953 32 G HN 0.568 nan 8.290 nan 0.000 0.563 33 D N 2.103 122.495 120.400 -0.014 0.000 2.358 33 D HA 0.461 5.100 4.640 -0.002 0.000 0.224 33 D C 1.026 177.322 176.300 -0.007 0.000 1.123 33 D CA 0.876 54.869 54.000 -0.012 0.000 0.833 33 D CB 0.169 40.964 40.800 -0.009 0.000 0.946 33 D HN 0.815 nan 8.370 nan 0.000 0.505 34 A N 0.945 123.760 122.820 -0.008 0.000 2.274 34 A HA 0.364 4.682 4.320 -0.002 0.000 0.309 34 A C 0.080 177.661 177.584 -0.005 0.000 1.226 34 A CA -0.475 51.564 52.037 0.003 0.000 0.853 34 A CB 1.122 20.123 19.000 0.002 0.000 1.146 34 A HN -0.062 nan 8.150 nan 0.000 0.518 35 Q N 2.084 121.897 119.800 0.022 0.000 2.274 35 Q HA 0.515 4.854 4.340 -0.002 0.000 0.256 35 Q C -1.047 174.949 176.000 -0.007 0.000 0.927 35 Q CA -0.048 55.727 55.803 -0.048 0.000 0.939 35 Q CB 1.222 29.930 28.738 -0.050 0.000 1.201 35 Q HN 0.483 nan 8.270 nan 0.000 0.426 36 V N 5.468 125.301 119.914 -0.136 0.000 2.472 36 V HA 0.509 4.627 4.120 -0.002 0.000 0.290 36 V C -0.703 175.277 176.094 -0.189 0.000 1.037 36 V CA -0.511 61.766 62.300 -0.039 0.000 0.908 36 V CB 0.765 32.559 31.823 -0.048 0.000 0.985 36 V HN 0.644 nan 8.190 nan 0.000 0.454 37 F N 2.084 122.001 119.950 -0.055 0.000 2.467 37 F HA 0.737 5.263 4.527 -0.002 0.000 0.336 37 F C 0.711 176.476 175.800 -0.058 0.000 1.123 37 F CA -0.779 57.191 58.000 -0.050 0.000 0.964 37 F CB 1.983 40.953 39.000 -0.050 0.000 1.136 37 F HN 0.544 nan 8.300 nan 0.000 0.447 38 G N 3.685 112.538 108.800 0.088 0.000 2.422 38 G HA2 0.686 4.645 3.960 -0.002 0.000 0.317 38 G HA3 0.686 4.645 3.960 -0.002 0.000 0.317 38 G C -0.820 174.099 174.900 0.030 0.000 1.210 38 G CA -0.726 44.394 45.100 0.034 0.000 0.930 38 G HN 0.359 nan 8.290 nan 0.000 0.468 39 R N 1.720 122.221 120.500 0.002 0.000 2.628 39 R HA 0.434 4.773 4.340 -0.002 0.000 0.288 39 R C -1.070 175.197 176.300 -0.054 0.000 0.980 39 R CA -0.825 55.267 56.100 -0.013 0.000 0.891 39 R CB 2.248 32.542 30.300 -0.011 0.000 1.188 39 R HN 0.329 nan 8.270 nan 0.000 0.450 40 V N 4.887 124.776 119.914 -0.041 0.000 2.383 40 V HA 0.380 4.499 4.120 -0.002 0.000 0.275 40 V C 0.504 176.552 176.094 -0.077 0.000 1.036 40 V CA -0.621 61.645 62.300 -0.057 0.000 0.889 40 V CB 1.187 33.010 31.823 0.000 0.000 0.985 40 V HN 0.467 nan 8.190 nan 0.000 0.459 41 L N 7.646 128.761 121.223 -0.180 0.000 2.343 41 L HA 0.549 4.888 4.340 -0.002 0.000 0.275 41 L C -2.156 174.732 176.870 0.031 0.000 1.056 41 L CA -1.812 52.940 54.840 -0.148 0.000 0.804 41 L CB 1.832 43.672 42.059 -0.366 0.000 1.203 41 L HN 0.409 nan 8.230 nan 0.000 0.440 42 P HA 0.085 nan 4.420 nan 0.000 0.282 42 P C -0.421 176.962 177.300 0.138 0.000 1.249 42 P CA -0.361 62.805 63.100 0.111 0.000 0.806 42 P CB 1.609 33.343 31.700 0.055 0.000 0.984 43 V N 3.741 123.696 119.914 0.069 0.000 1.973 43 V HA 0.085 4.204 4.120 -0.002 0.000 0.255 43 V C 0.424 176.332 176.094 -0.311 0.000 1.605 43 V CA 0.226 62.406 62.300 -0.201 0.000 1.542 43 V CB -0.501 31.176 31.823 -0.243 0.000 1.504 43 V HN 0.278 nan 8.190 nan 0.000 0.505 44 V N 2.651 122.388 119.914 -0.294 0.000 2.612 44 V HA 0.448 4.567 4.120 -0.002 0.000 0.301 44 V C -0.267 175.635 176.094 -0.321 0.000 1.059 44 V CA -0.870 61.264 62.300 -0.277 0.000 0.886 44 V CB 2.021 33.799 31.823 -0.075 0.000 1.007 44 V HN 0.452 nan 8.190 nan 0.000 0.426 45 F N 3.265 123.048 119.950 -0.278 0.000 2.553 45 F HA 0.466 4.992 4.527 -0.002 0.000 0.356 45 F C 1.647 177.374 175.800 -0.122 0.000 1.142 45 F CA 2.116 59.868 58.000 -0.413 0.000 1.322 45 F CB 0.810 39.537 39.000 -0.454 0.000 1.126 45 F HN 0.833 nan 8.300 nan 0.000 0.599 46 G N 1.917 110.867 108.800 0.250 0.000 5.155 46 G HA2 -0.457 3.502 3.960 -0.002 0.000 0.239 46 G HA3 -0.457 3.502 3.960 -0.002 0.000 0.239 46 G C 1.375 176.386 174.900 0.185 0.000 1.409 46 G CA 0.551 45.791 45.100 0.233 0.000 0.927 46 G HN 0.672 nan 8.290 nan 0.000 0.710 47 K N 1.406 121.876 120.400 0.117 0.000 2.074 47 K HA 0.095 4.414 4.320 -0.002 0.000 0.209 47 K C 2.899 179.560 176.600 0.102 0.000 1.048 47 K CA 2.407 58.746 56.287 0.086 0.000 0.926 47 K CB -0.485 32.047 32.500 0.054 0.000 0.713 47 K HN 0.861 nan 8.250 nan 0.000 0.444 48 A N 1.319 124.220 122.820 0.134 0.000 1.933 48 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 48 A C 2.028 179.712 177.584 0.166 0.000 1.175 48 A CA 1.869 54.001 52.037 0.158 0.000 0.628 48 A CB -0.468 18.664 19.000 0.219 0.000 0.814 48 A HN 0.434 nan 8.150 nan 0.000 0.444 49 K N -0.116 120.432 120.400 0.248 0.000 2.057 49 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 49 K C 1.892 178.526 176.600 0.055 0.000 1.050 49 K CA 1.650 57.998 56.287 0.101 0.000 0.935 49 K CB -0.184 32.396 32.500 0.133 0.000 0.715 49 K HN 0.619 nan 8.250 nan 0.000 0.439 50 E N 0.011 120.258 120.200 0.077 0.000 2.031 50 E HA -0.183 4.166 4.350 -0.002 0.000 0.193 50 E C 1.991 178.608 176.600 0.028 0.000 0.994 50 E CA 1.617 58.047 56.400 0.051 0.000 0.800 50 E CB -0.039 29.694 29.700 0.055 0.000 0.752 50 E HN 0.087 nan 8.360 nan 0.000 0.447 51 V N 1.884 121.814 119.914 0.026 0.000 2.332 51 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 51 V C 2.327 178.409 176.094 -0.019 0.000 1.055 51 V CA 1.459 63.763 62.300 0.005 0.000 1.038 51 V CB -0.489 31.337 31.823 0.004 0.000 0.651 51 V HN 0.333 nan 8.190 nan 0.000 0.450 52 L N -0.187 121.018 121.223 -0.031 0.000 1.994 52 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 52 L C 2.893 179.711 176.870 -0.088 0.000 1.071 52 L CA 1.876 56.673 54.840 -0.072 0.000 0.745 52 L CB -0.452 41.545 42.059 -0.105 0.000 0.892 52 L HN 0.380 nan 8.230 nan 0.000 0.431 53 E N 0.328 120.495 120.200 -0.055 0.000 2.058 53 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 53 E C 2.076 178.666 176.600 -0.017 0.000 0.997 53 E CA 1.352 57.733 56.400 -0.033 0.000 0.801 53 E CB -0.203 29.521 29.700 0.039 0.000 0.746 53 E HN 0.544 nan 8.360 nan 0.000 0.450 54 K N 0.190 120.587 120.400 -0.005 0.000 2.026 54 K HA -0.070 4.249 4.320 -0.002 0.000 0.208 54 K C 2.349 178.935 176.600 -0.023 0.000 1.048 54 K CA 1.583 57.871 56.287 0.001 0.000 0.929 54 K CB -0.244 32.260 32.500 0.005 0.000 0.713 54 K HN 0.047 nan 8.250 nan 0.000 0.439 55 T N 2.129 116.657 114.554 -0.043 0.000 2.708 55 T HA -0.117 4.232 4.350 -0.002 0.000 0.266 55 T C 1.898 176.539 174.700 -0.098 0.000 1.037 55 T CA 1.133 63.194 62.100 -0.066 0.000 1.146 55 T CB -0.229 68.603 68.868 -0.060 0.000 0.865 55 T HN 0.102 nan 8.240 nan 0.000 0.435 56 L N 0.616 121.768 121.223 -0.119 0.000 2.046 56 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 56 L C 2.790 179.681 176.870 0.036 0.000 1.077 56 L CA 1.550 56.309 54.840 -0.134 0.000 0.747 56 L CB -0.488 41.299 42.059 -0.452 0.000 0.896 56 L HN 0.370 nan 8.230 nan 0.000 0.432 57 E N 0.226 120.459 120.200 0.054 0.000 2.106 57 E HA -0.266 4.083 4.350 -0.002 0.000 0.192 57 E C 2.092 178.705 176.600 0.020 0.000 0.984 57 E CA 1.162 57.652 56.400 0.149 0.000 0.806 57 E CB 0.106 29.889 29.700 0.139 0.000 0.750 57 E HN 0.479 nan 8.360 nan 0.000 0.458 58 E N 0.174 120.354 120.200 -0.033 0.000 2.076 58 E HA -0.125 4.224 4.350 -0.002 0.000 0.190 58 E C 2.010 178.523 176.600 -0.146 0.000 0.979 58 E CA 0.948 57.307 56.400 -0.069 0.000 0.807 58 E CB 0.048 29.716 29.700 -0.053 0.000 0.761 58 E HN 0.378 nan 8.360 nan 0.000 0.454 59 I N 0.397 120.834 120.570 -0.222 0.000 2.867 59 I HA -0.047 4.122 4.170 -0.002 0.000 0.265 59 I C 0.357 176.255 176.117 -0.365 0.000 1.162 59 I CA 0.225 61.281 61.300 -0.406 0.000 1.471 59 I CB 0.108 37.726 38.000 -0.637 0.000 1.123 59 I HN -0.050 nan 8.210 nan 0.000 0.440 60 K N 0.510 120.743 120.400 -0.279 0.000 3.419 60 K HA -0.155 4.164 4.320 -0.002 0.000 0.272 60 K C -2.356 174.057 176.600 -0.310 0.000 0.973 60 K CA -0.274 55.756 56.287 -0.429 0.000 0.749 60 K CB -1.637 30.478 32.500 -0.643 0.000 1.403 60 K HN 0.240 nan 8.250 nan 0.000 0.456 61 P HA 0.013 nan 4.420 nan 0.000 0.272 61 P C 0.349 177.625 177.300 -0.041 0.000 1.223 61 P CA -0.222 62.797 63.100 -0.135 0.000 0.784 61 P CB 0.574 32.197 31.700 -0.128 0.000 0.923 62 D N 0.685 121.061 120.400 -0.040 0.000 2.240 62 D HA 0.094 4.733 4.640 -0.002 0.000 0.206 62 D C 0.661 176.956 176.300 -0.007 0.000 0.963 62 D CA 1.220 55.214 54.000 -0.010 0.000 0.863 62 D CB 0.425 41.215 40.800 -0.016 0.000 0.973 62 D HN 0.313 nan 8.370 nan 0.000 0.501 63 I N 0.369 120.922 120.570 -0.029 0.000 2.582 63 I HA 0.438 4.607 4.170 -0.002 0.000 0.292 63 I C -0.951 175.110 176.117 -0.094 0.000 1.066 63 I CA -0.918 60.352 61.300 -0.051 0.000 1.053 63 I CB 2.498 40.469 38.000 -0.048 0.000 1.241 63 I HN -0.252 nan 8.210 nan 0.000 0.421 64 A N 7.446 130.181 122.820 -0.143 0.000 2.357 64 A HA 0.798 5.117 4.320 -0.002 0.000 0.295 64 A C -0.902 176.415 177.584 -0.445 0.000 1.121 64 A CA -0.323 51.540 52.037 -0.290 0.000 0.742 64 A CB 0.690 19.551 19.000 -0.232 0.000 1.181 64 A HN 0.653 nan 8.150 nan 0.000 0.454 65 I N 4.389 124.659 120.570 -0.500 0.000 2.382 65 I HA 0.286 4.455 4.170 -0.002 0.000 0.285 65 I C -0.656 175.098 176.117 -0.604 0.000 1.007 65 I CA -0.519 60.511 61.300 -0.450 0.000 1.142 65 I CB 1.161 39.009 38.000 -0.253 0.000 1.289 65 I HN 0.617 nan 8.210 nan 0.000 0.453 66 H N 5.934 124.796 119.070 -0.346 0.000 2.488 66 H HA 0.471 5.026 4.556 -0.002 0.000 0.322 66 H C -0.498 174.138 175.328 -1.154 0.000 1.078 66 H CA -0.540 55.155 56.048 -0.589 0.000 1.260 66 H CB 1.989 31.509 29.762 -0.404 0.000 1.425 66 H HN 0.190 nan 8.280 nan 0.000 0.471 67 V N 2.236 121.725 119.914 -0.710 0.000 2.581 67 V HA 0.716 4.835 4.120 -0.002 0.000 0.303 67 V C 0.695 176.657 176.094 -0.220 0.000 1.041 67 V CA -0.734 61.212 62.300 -0.589 0.000 0.907 67 V CB 1.988 33.675 31.823 -0.227 0.000 0.994 67 V HN 0.960 nan 8.190 nan 0.000 0.442 68 G N 1.995 110.839 108.800 0.074 0.000 2.690 68 G HA2 0.616 4.575 3.960 -0.002 0.000 0.291 68 G HA3 0.616 4.575 3.960 -0.002 0.000 0.291 68 G C -1.742 173.469 174.900 0.519 0.000 1.403 68 G CA -0.788 44.630 45.100 0.531 0.000 0.864 68 G HN 0.688 nan 8.290 nan 0.000 0.480 69 L N 0.916 122.453 121.223 0.524 0.000 2.305 69 L HA 0.647 4.986 4.340 -0.002 0.000 0.281 69 L C 0.270 177.368 176.870 0.379 0.000 1.085 69 L CA -0.739 54.351 54.840 0.416 0.000 0.813 69 L CB 1.364 43.666 42.059 0.404 0.000 1.157 69 L HN 0.612 nan 8.230 nan 0.000 0.436 70 A N 6.842 129.756 122.820 0.158 0.000 2.802 70 A HA 0.544 4.863 4.320 -0.002 0.000 0.344 70 A C -2.462 174.989 177.584 -0.222 0.000 1.215 70 A CA -1.455 50.519 52.037 -0.106 0.000 0.821 70 A CB 0.124 18.971 19.000 -0.254 0.000 1.099 70 A HN 0.506 nan 8.150 nan 0.000 0.479 71 P HA 0.223 nan 4.420 nan 0.000 0.258 71 P C 1.237 178.334 177.300 -0.339 0.000 1.172 71 P CA 2.190 64.837 63.100 -0.756 0.000 0.762 71 P CB 0.702 32.092 31.700 -0.517 0.000 0.764 72 G N 2.658 111.314 108.800 -0.239 0.000 2.279 72 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.223 72 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.223 72 G C 0.394 175.303 174.900 0.015 0.000 1.015 72 G CA -0.488 44.606 45.100 -0.011 0.000 0.621 72 G HN 0.542 nan 8.290 nan 0.000 0.506 73 R N 1.215 121.711 120.500 -0.007 0.000 2.491 73 R HA 0.464 4.803 4.340 -0.002 0.000 0.283 73 R C 1.893 178.258 176.300 0.108 0.000 1.072 73 R CA 0.720 56.866 56.100 0.077 0.000 1.048 73 R CB 0.804 31.160 30.300 0.094 0.000 0.983 73 R HN 0.436 nan 8.270 nan 0.000 0.450 74 S N 0.937 116.721 115.700 0.140 0.000 2.524 74 S HA 0.275 4.744 4.470 -0.002 0.000 0.216 74 S C 0.515 175.209 174.600 0.156 0.000 0.987 74 S CA 0.138 58.413 58.200 0.127 0.000 0.909 74 S CB 0.556 63.806 63.200 0.084 0.000 0.781 74 S HN 0.604 nan 8.310 nan 0.000 0.521 75 A N 0.729 123.689 122.820 0.234 0.000 2.567 75 A HA 0.679 4.998 4.320 -0.002 0.000 0.289 75 A C -0.789 176.899 177.584 0.173 0.000 1.177 75 A CA -0.892 51.277 52.037 0.220 0.000 0.694 75 A CB 0.419 19.592 19.000 0.289 0.000 1.292 75 A HN 0.197 nan 8.150 nan 0.000 0.425 76 I N 2.317 122.952 120.570 0.109 0.000 2.618 76 I HA 0.218 4.387 4.170 -0.002 0.000 0.284 76 I C 0.619 176.658 176.117 -0.129 0.000 1.146 76 I CA 0.774 62.092 61.300 0.029 0.000 1.425 76 I CB 0.269 38.286 38.000 0.029 0.000 1.383 76 I HN 0.660 nan 8.210 nan 0.000 0.562 77 S N 7.120 122.712 115.700 -0.179 0.000 2.519 77 S HA 0.692 5.161 4.470 -0.002 0.000 0.309 77 S C -0.653 173.868 174.600 -0.132 0.000 1.100 77 S CA -0.852 57.086 58.200 -0.436 0.000 1.059 77 S CB 1.593 64.463 63.200 -0.549 0.000 1.008 77 S HN 0.381 nan 8.310 nan 0.000 0.478 78 I N 2.994 123.482 120.570 -0.137 0.000 2.312 78 I HA 0.295 4.463 4.170 -0.002 0.000 0.290 78 I C 0.085 176.229 176.117 0.046 0.000 1.008 78 I CA -0.602 60.693 61.300 -0.007 0.000 1.226 78 I CB 1.029 39.017 38.000 -0.020 0.000 1.371 78 I HN 0.573 nan 8.210 nan 0.000 0.468 79 E N 6.130 126.412 120.200 0.137 0.000 2.344 79 E HA 0.066 4.415 4.350 -0.002 0.000 0.270 79 E C 0.677 177.374 176.600 0.161 0.000 1.021 79 E CA -0.012 56.487 56.400 0.165 0.000 0.887 79 E CB 1.442 31.272 29.700 0.216 0.000 0.997 79 E HN 0.518 nan 8.360 nan 0.000 0.429 80 R N 3.241 123.842 120.500 0.168 0.000 2.189 80 R HA 0.225 4.564 4.340 -0.002 0.000 0.203 80 R C 0.538 177.030 176.300 0.320 0.000 1.012 80 R CA 0.367 56.591 56.100 0.206 0.000 1.015 80 R CB 0.537 30.946 30.300 0.182 0.000 0.938 80 R HN 0.591 nan 8.270 nan 0.000 0.472 81 I N 0.220 120.943 120.570 0.254 0.000 2.752 81 I HA 0.463 4.631 4.170 -0.002 0.000 0.295 81 I C -1.890 174.327 176.117 0.167 0.000 1.219 81 I CA -0.967 60.468 61.300 0.224 0.000 1.030 81 I CB 2.256 40.359 38.000 0.172 0.000 1.259 81 I HN 0.061 nan 8.210 nan 0.000 0.423 82 A N 6.880 129.814 122.820 0.190 0.000 2.318 82 A HA 0.716 5.035 4.320 -0.002 0.000 0.324 82 A C -0.903 176.837 177.584 0.261 0.000 1.170 82 A CA -0.498 51.683 52.037 0.240 0.000 0.810 82 A CB 1.374 20.571 19.000 0.328 0.000 1.198 82 A HN 0.817 nan 8.150 nan 0.000 0.484 83 V N 0.857 120.853 119.914 0.137 0.000 2.630 83 V HA 0.542 4.661 4.120 -0.002 0.000 0.305 83 V C 0.119 176.052 176.094 -0.268 0.000 1.046 83 V CA -0.943 61.352 62.300 -0.009 0.000 0.934 83 V CB 1.754 33.551 31.823 -0.042 0.000 1.003 83 V HN 0.772 nan 8.190 nan 0.000 0.451 84 N N 3.172 121.575 118.700 -0.495 0.000 3.103 84 N HA 0.562 5.301 4.740 -0.002 0.000 0.305 84 N C -0.334 174.928 175.510 -0.414 0.000 1.232 84 N CA 0.772 53.308 53.050 -0.857 0.000 1.190 84 N CB -0.371 37.706 38.487 -0.683 0.000 1.461 84 N HN 1.250 nan 8.380 nan 0.000 0.538 85 A N 1.614 124.259 122.820 -0.292 0.000 2.605 85 A HA 0.629 4.948 4.320 -0.002 0.000 0.294 85 A C -1.311 176.219 177.584 -0.091 0.000 1.062 85 A CA -0.667 51.272 52.037 -0.163 0.000 0.682 85 A CB 0.956 19.882 19.000 -0.123 0.000 1.278 85 A HN 0.271 nan 8.150 nan 0.000 0.410 86 I N 1.197 121.706 120.570 -0.101 0.000 2.466 86 I HA 0.498 4.667 4.170 -0.002 0.000 0.289 86 I C -1.296 174.758 176.117 -0.105 0.000 1.026 86 I CA -0.285 60.949 61.300 -0.110 0.000 1.078 86 I CB 2.335 40.158 38.000 -0.295 0.000 1.249 86 I HN 0.619 nan 8.210 nan 0.000 0.429 87 D N 5.443 125.821 120.400 -0.036 0.000 2.668 87 D HA 0.359 4.998 4.640 -0.002 0.000 0.247 87 D C -0.448 175.875 176.300 0.039 0.000 1.268 87 D CA -0.154 53.831 54.000 -0.025 0.000 0.842 87 D CB 1.258 42.044 40.800 -0.023 0.000 1.399 87 D HN 0.585 nan 8.370 nan 0.000 0.530 88 A N 2.452 125.319 122.820 0.079 0.000 2.454 88 A HA 0.256 4.575 4.320 -0.002 0.000 0.260 88 A C 1.473 179.097 177.584 0.066 0.000 1.106 88 A CA -0.215 51.941 52.037 0.199 0.000 0.780 88 A CB 0.604 19.841 19.000 0.395 0.000 1.044 88 A HN 0.535 nan 8.150 nan 0.000 0.498 89 R N 1.699 122.190 120.500 -0.014 0.000 2.119 89 R HA 0.072 4.411 4.340 -0.002 0.000 0.222 89 R C 0.517 176.794 176.300 -0.039 0.000 1.088 89 R CA 1.319 57.392 56.100 -0.045 0.000 0.984 89 R CB -0.194 30.054 30.300 -0.086 0.000 0.884 89 R HN 0.873 nan 8.270 nan 0.000 0.447 90 I N -2.468 118.065 120.570 -0.061 0.000 3.002 90 I HA 0.591 4.760 4.170 -0.002 0.000 0.310 90 I C -2.725 173.476 176.117 0.140 0.000 1.087 90 I CA -3.135 58.163 61.300 -0.002 0.000 1.017 90 I CB 2.402 40.368 38.000 -0.057 0.000 1.226 90 I HN -0.205 nan 8.210 nan 0.000 0.443 91 P HA 0.166 nan 4.420 nan 0.000 0.276 91 P C -1.247 176.230 177.300 0.296 0.000 1.261 91 P CA -0.040 63.191 63.100 0.218 0.000 0.800 91 P CB 0.732 32.511 31.700 0.132 0.000 1.066 92 D N -0.570 119.971 120.400 0.235 0.000 2.440 92 D HA 0.018 4.657 4.640 -0.002 0.000 0.269 92 D C 0.649 176.996 176.300 0.077 0.000 1.249 92 D CA -0.412 53.625 54.000 0.062 0.000 1.055 92 D CB -0.795 39.875 40.800 -0.217 0.000 1.104 92 D HN 0.313 nan 8.370 nan 0.000 0.561 93 N N -0.979 117.733 118.700 0.021 0.000 2.571 93 N HA -0.069 4.670 4.740 -0.002 0.000 0.189 93 N C 0.416 175.955 175.510 0.048 0.000 1.154 93 N CA 0.207 53.292 53.050 0.059 0.000 0.907 93 N CB 0.249 38.772 38.487 0.060 0.000 0.977 93 N HN 0.349 nan 8.380 nan 0.000 0.449 94 E N -0.663 119.561 120.200 0.040 0.000 2.498 94 E HA 0.105 4.454 4.350 -0.002 0.000 0.203 94 E C 1.166 177.798 176.600 0.054 0.000 1.013 94 E CA 0.008 56.434 56.400 0.044 0.000 0.927 94 E CB 0.927 30.650 29.700 0.039 0.000 1.012 94 E HN 0.372 nan 8.360 nan 0.000 0.482 95 G N 2.573 111.414 108.800 0.068 0.000 2.175 95 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.244 95 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.244 95 G C 0.212 175.158 174.900 0.077 0.000 0.982 95 G CA 0.410 45.552 45.100 0.069 0.000 0.641 95 G HN 0.307 nan 8.290 nan 0.000 0.527 96 K N 0.112 120.569 120.400 0.096 0.000 2.205 96 K HA 0.658 4.977 4.320 -0.002 0.000 0.279 96 K C -0.373 176.309 176.600 0.137 0.000 1.027 96 K CA -0.687 55.657 56.287 0.095 0.000 0.932 96 K CB 1.850 34.400 32.500 0.084 0.000 1.032 96 K HN 0.109 nan 8.250 nan 0.000 0.466 97 K N 4.453 124.897 120.400 0.073 0.000 2.527 97 K HA 0.268 4.587 4.320 -0.002 0.000 0.240 97 K C -1.031 175.548 176.600 -0.035 0.000 0.989 97 K CA -0.432 55.897 56.287 0.069 0.000 0.985 97 K CB 0.604 33.139 32.500 0.059 0.000 1.221 97 K HN 0.642 nan 8.250 nan 0.000 0.458 98 I N 3.554 124.030 120.570 -0.157 0.000 2.395 98 I HA 0.159 4.328 4.170 -0.002 0.000 0.289 98 I C -0.009 175.995 176.117 -0.189 0.000 1.023 98 I CA -0.233 60.905 61.300 -0.270 0.000 1.350 98 I CB 1.171 38.816 38.000 -0.591 0.000 1.409 98 I HN 0.477 nan 8.210 nan 0.000 0.507 99 E N 5.233 125.353 120.200 -0.133 0.000 2.210 99 E HA 0.218 4.567 4.350 -0.002 0.000 0.266 99 E C -1.270 175.275 176.600 -0.092 0.000 0.883 99 E CA -0.884 55.461 56.400 -0.091 0.000 0.761 99 E CB 1.482 31.149 29.700 -0.056 0.000 1.156 99 E HN 0.464 nan 8.360 nan 0.000 0.412 100 D N 2.524 122.874 120.400 -0.083 0.000 2.980 100 D HA -0.210 4.429 4.640 -0.002 0.000 0.218 100 D C -0.594 175.652 176.300 -0.090 0.000 1.225 100 D CA 1.380 55.334 54.000 -0.078 0.000 0.804 100 D CB -0.516 40.248 40.800 -0.059 0.000 0.906 100 D HN 0.497 nan 8.370 nan 0.000 0.396 101 E N 0.198 120.330 120.200 -0.113 0.000 2.331 101 E HA 0.423 4.772 4.350 -0.002 0.000 0.275 101 E C -2.587 173.939 176.600 -0.122 0.000 0.895 101 E CA -1.859 54.472 56.400 -0.116 0.000 0.753 101 E CB 2.549 32.165 29.700 -0.139 0.000 1.216 101 E HN -0.105 nan 8.360 nan 0.000 0.434 102 P HA 0.148 nan 4.420 nan 0.000 0.276 102 P C 0.245 177.473 177.300 -0.119 0.000 1.244 102 P CA -0.000 63.018 63.100 -0.137 0.000 0.801 102 P CB 1.255 32.884 31.700 -0.119 0.000 1.006 103 I N 0.264 120.732 120.570 -0.170 0.000 2.429 103 I HA -0.018 4.151 4.170 -0.002 0.000 0.247 103 I C 0.661 176.751 176.117 -0.045 0.000 1.099 103 I CA 1.106 62.365 61.300 -0.067 0.000 1.422 103 I CB 0.092 38.006 38.000 -0.143 0.000 1.112 103 I HN 0.025 nan 8.210 nan 0.000 0.430 104 V N 2.636 122.488 119.914 -0.102 0.000 2.357 104 V HA 0.301 4.420 4.120 -0.002 0.000 0.281 104 V C -2.467 173.583 176.094 -0.073 0.000 1.015 104 V CA -1.565 60.696 62.300 -0.064 0.000 0.827 104 V CB 0.958 32.706 31.823 -0.126 0.000 1.018 104 V HN -0.003 nan 8.190 nan 0.000 0.432 105 P HA 0.188 nan 4.420 nan 0.000 0.264 105 P C 1.152 178.436 177.300 -0.027 0.000 1.183 105 P CA 1.566 64.641 63.100 -0.042 0.000 0.763 105 P CB 0.687 32.371 31.700 -0.027 0.000 0.807 106 G N 1.621 110.403 108.800 -0.031 0.000 2.234 106 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 106 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 106 G C 0.542 175.440 174.900 -0.003 0.000 0.987 106 G CA 0.153 45.245 45.100 -0.014 0.000 0.625 106 G HN 0.861 nan 8.290 nan 0.000 0.532 107 A N 0.690 123.503 122.820 -0.011 0.000 2.296 107 A HA 0.711 5.030 4.320 -0.002 0.000 0.264 107 A C -1.433 176.145 177.584 -0.011 0.000 1.097 107 A CA -0.578 51.470 52.037 0.019 0.000 0.811 107 A CB 0.053 19.023 19.000 -0.050 0.000 1.072 107 A HN 0.214 nan 8.150 nan 0.000 0.495 108 P HA 0.099 nan 4.420 nan 0.000 0.266 108 P C 0.789 177.997 177.300 -0.153 0.000 1.195 108 P CA 0.266 63.261 63.100 -0.176 0.000 0.768 108 P CB 0.370 31.811 31.700 -0.431 0.000 0.838 109 T N 0.444 114.905 114.554 -0.156 0.000 2.737 109 T HA 0.013 4.362 4.350 -0.002 0.000 0.269 109 T C 0.749 175.367 174.700 -0.137 0.000 1.040 109 T CA 1.781 63.794 62.100 -0.145 0.000 1.142 109 T CB -0.152 68.642 68.868 -0.124 0.000 0.861 109 T HN 0.663 nan 8.240 nan 0.000 0.456 110 A N -0.769 121.940 122.820 -0.186 0.000 2.610 110 A HA 0.714 5.033 4.320 -0.002 0.000 0.291 110 A C -2.148 175.236 177.584 -0.332 0.000 1.086 110 A CA -0.881 51.077 52.037 -0.130 0.000 0.677 110 A CB 0.996 19.900 19.000 -0.159 0.000 1.278 110 A HN 0.255 nan 8.150 nan 0.000 0.414 111 Y N -0.748 119.534 120.300 -0.029 0.000 2.442 111 Y HA 0.586 5.134 4.550 -0.002 0.000 0.344 111 Y C -0.483 175.377 175.900 -0.066 0.000 0.976 111 Y CA -0.398 57.650 58.100 -0.086 0.000 1.040 111 Y CB 2.184 40.596 38.460 -0.080 0.000 1.228 111 Y HN 0.644 nan 8.280 nan 0.000 0.451 112 F N 1.229 121.312 119.950 0.221 0.000 2.375 112 F HA 0.244 4.770 4.527 -0.002 0.000 0.333 112 F C 0.915 176.789 175.800 0.123 0.000 1.104 112 F CA -0.514 57.571 58.000 0.141 0.000 1.149 112 F CB 1.217 40.278 39.000 0.101 0.000 1.190 112 F HN 0.367 nan 8.300 nan 0.000 0.533 113 S N 0.863 116.762 115.700 0.332 0.000 2.560 113 S HA 0.018 4.487 4.470 -0.002 0.000 0.284 113 S C 0.958 175.644 174.600 0.144 0.000 1.327 113 S CA -0.214 58.103 58.200 0.195 0.000 1.055 113 S CB 0.583 63.881 63.200 0.163 0.000 0.868 113 S HN 0.794 nan 8.310 nan 0.000 0.506 114 T N 3.238 117.845 114.554 0.089 0.000 3.069 114 T HA 0.313 4.662 4.350 -0.002 0.000 0.252 114 T C 0.615 175.331 174.700 0.027 0.000 1.053 114 T CA -0.265 61.868 62.100 0.055 0.000 0.964 114 T CB -0.406 68.482 68.868 0.034 0.000 1.005 114 T HN 0.473 nan 8.240 nan 0.000 0.532 115 L N 2.621 123.860 121.223 0.027 0.000 2.436 115 L HA 0.332 4.671 4.340 -0.002 0.000 0.265 115 L C -1.782 175.089 176.870 0.000 0.000 1.168 115 L CA -2.297 52.546 54.840 0.004 0.000 0.815 115 L CB 0.300 42.359 42.059 0.001 0.000 1.109 115 L HN -0.041 nan 8.230 nan 0.000 0.462 116 P HA 0.061 nan 4.420 nan 0.000 0.231 116 P C 1.022 178.308 177.300 -0.024 0.000 1.811 116 P CA -0.102 62.987 63.100 -0.019 0.000 1.051 116 P CB -0.251 31.436 31.700 -0.022 0.000 1.951 117 I N -0.801 119.759 120.570 -0.017 0.000 2.248 117 I HA -0.261 3.908 4.170 -0.002 0.000 0.248 117 I C 1.524 177.620 176.117 -0.035 0.000 1.107 117 I CA 1.514 62.803 61.300 -0.018 0.000 1.373 117 I CB -0.748 37.255 38.000 0.003 0.000 1.055 117 I HN -0.073 nan 8.210 nan 0.000 0.418 118 K N 1.816 122.194 120.400 -0.036 0.000 2.057 118 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 118 K C 2.070 178.633 176.600 -0.063 0.000 1.050 118 K CA 1.440 57.700 56.287 -0.045 0.000 0.935 118 K CB -0.339 32.141 32.500 -0.033 0.000 0.715 118 K HN 0.520 nan 8.250 nan 0.000 0.439 119 K N 0.532 120.902 120.400 -0.050 0.000 2.097 119 K HA 0.015 4.334 4.320 -0.002 0.000 0.205 119 K C 2.273 178.833 176.600 -0.066 0.000 1.050 119 K CA 0.844 57.100 56.287 -0.051 0.000 0.938 119 K CB -0.142 32.336 32.500 -0.036 0.000 0.718 119 K HN 0.057 nan 8.250 nan 0.000 0.442 120 I N 1.329 121.861 120.570 -0.064 0.000 2.163 120 I HA -0.326 3.843 4.170 -0.002 0.000 0.243 120 I C 2.726 178.779 176.117 -0.106 0.000 1.085 120 I CA 1.282 62.542 61.300 -0.068 0.000 1.347 120 I CB -0.227 37.740 38.000 -0.054 0.000 1.044 120 I HN 0.243 nan 8.210 nan 0.000 0.408 121 M N 0.777 120.291 119.600 -0.143 0.000 2.080 121 M HA -0.258 4.221 4.480 -0.002 0.000 0.260 121 M C 2.422 178.425 176.300 -0.494 0.000 1.068 121 M CA 1.858 56.994 55.300 -0.274 0.000 1.109 121 M CB -0.242 32.217 32.600 -0.236 0.000 1.342 121 M HN 0.036 nan 8.290 nan 0.000 0.405 122 K N 0.615 120.823 120.400 -0.320 0.000 2.097 122 K HA -0.228 4.090 4.320 -0.002 0.000 0.206 122 K C 1.906 178.439 176.600 -0.112 0.000 1.049 122 K CA 1.700 57.849 56.287 -0.229 0.000 0.933 122 K CB -0.194 32.250 32.500 -0.094 0.000 0.717 122 K HN 0.228 nan 8.250 nan 0.000 0.442 123 K N 1.008 121.355 120.400 -0.089 0.000 2.103 123 K HA 0.013 4.331 4.320 -0.002 0.000 0.204 123 K C 2.147 178.740 176.600 -0.013 0.000 1.052 123 K CA 0.855 57.120 56.287 -0.036 0.000 0.945 123 K CB -0.166 32.313 32.500 -0.036 0.000 0.722 123 K HN 0.135 nan 8.250 nan 0.000 0.443 124 L N -0.412 120.790 121.223 -0.035 0.000 2.056 124 L HA -0.171 4.168 4.340 -0.002 0.000 0.207 124 L C 2.209 179.159 176.870 0.133 0.000 1.078 124 L CA 1.470 56.327 54.840 0.028 0.000 0.749 124 L CB -0.515 41.557 42.059 0.022 0.000 0.901 124 L HN 0.408 nan 8.230 nan 0.000 0.433 125 H N -0.254 118.828 119.070 0.020 0.000 2.352 125 H HA -0.177 4.378 4.556 -0.002 0.000 0.299 125 H C 2.090 177.428 175.328 0.016 0.000 1.097 125 H CA 1.202 57.264 56.048 0.023 0.000 1.311 125 H CB 0.176 29.954 29.762 0.027 0.000 1.377 125 H HN 0.421 nan 8.280 nan 0.000 0.504 126 E N 0.521 120.805 120.200 0.141 0.000 2.153 126 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 126 E C 1.875 178.508 176.600 0.055 0.000 0.988 126 E CA 0.387 56.833 56.400 0.076 0.000 0.811 126 E CB 0.162 29.890 29.700 0.047 0.000 0.746 126 E HN 0.281 nan 8.360 nan 0.000 0.466 127 R N -0.298 120.236 120.500 0.055 0.000 2.313 127 R HA 0.042 4.381 4.340 -0.002 0.000 0.199 127 R C 0.967 177.292 176.300 0.042 0.000 0.958 127 R CA 0.712 56.835 56.100 0.038 0.000 1.047 127 R CB 0.350 30.666 30.300 0.027 0.000 0.955 127 R HN 0.296 nan 8.270 nan 0.000 0.481 128 G N 1.672 110.507 108.800 0.058 0.000 2.160 128 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.244 128 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.244 128 G C 0.074 175.005 174.900 0.052 0.000 1.022 128 G CA -0.083 45.043 45.100 0.044 0.000 0.741 128 G HN 0.290 nan 8.290 nan 0.000 0.508 129 I N 2.131 122.751 120.570 0.084 0.000 2.328 129 I HA 0.260 4.429 4.170 -0.002 0.000 0.287 129 I C -1.761 174.442 176.117 0.143 0.000 1.012 129 I CA -2.383 58.970 61.300 0.089 0.000 1.195 129 I CB 1.584 39.626 38.000 0.070 0.000 1.350 129 I HN -0.088 nan 8.210 nan 0.000 0.464 130 P HA 0.156 nan 4.420 nan 0.000 0.264 130 P C -0.751 176.676 177.300 0.213 0.000 1.193 130 P CA 0.154 63.332 63.100 0.131 0.000 0.763 130 P CB 1.110 32.867 31.700 0.094 0.000 0.810 131 A N 3.647 126.668 122.820 0.334 0.000 2.604 131 A HA 0.771 5.089 4.320 -0.002 0.000 0.295 131 A C -1.610 176.225 177.584 0.419 0.000 1.067 131 A CA -0.620 51.587 52.037 0.283 0.000 0.683 131 A CB 1.320 20.406 19.000 0.144 0.000 1.281 131 A HN 0.628 nan 8.150 nan 0.000 0.407 132 Y N -1.058 119.329 120.300 0.145 0.000 2.705 132 Y HA 0.817 5.366 4.550 -0.002 0.000 0.332 132 Y C -1.444 174.510 175.900 0.091 0.000 1.221 132 Y CA -1.540 56.634 58.100 0.124 0.000 1.059 132 Y CB 0.602 39.129 38.460 0.111 0.000 1.298 132 Y HN 0.425 nan 8.280 nan 0.000 0.459 133 I N 2.287 122.979 120.570 0.203 0.000 2.325 133 I HA 0.382 4.551 4.170 -0.002 0.000 0.291 133 I C 0.162 176.388 176.117 0.183 0.000 1.019 133 I CA 0.066 61.425 61.300 0.098 0.000 1.302 133 I CB 1.294 39.358 38.000 0.105 0.000 1.401 133 I HN 0.649 nan 8.210 nan 0.000 0.485 134 S N 4.668 120.406 115.700 0.063 0.000 2.525 134 S HA 0.385 4.853 4.470 -0.002 0.000 0.278 134 S C 0.561 175.248 174.600 0.145 0.000 1.234 134 S CA -0.449 57.838 58.200 0.146 0.000 1.058 134 S CB 0.282 63.531 63.200 0.081 0.000 0.983 134 S HN 0.677 nan 8.310 nan 0.000 0.495 135 N N 1.997 120.787 118.700 0.151 0.000 2.214 135 N HA 0.197 4.936 4.740 -0.002 0.000 0.214 135 N C -1.015 174.564 175.510 0.115 0.000 1.132 135 N CA -0.221 52.911 53.050 0.138 0.000 0.856 135 N CB 0.805 39.370 38.487 0.130 0.000 1.020 135 N HN 0.400 nan 8.380 nan 0.000 0.509 136 S N -0.202 115.560 115.700 0.104 0.000 2.605 136 S HA 0.497 4.966 4.470 -0.002 0.000 0.279 136 S C -0.681 173.957 174.600 0.064 0.000 1.166 136 S CA -0.629 57.615 58.200 0.074 0.000 0.975 136 S CB 1.011 64.243 63.200 0.053 0.000 1.111 136 S HN 0.136 nan 8.310 nan 0.000 0.465 137 A N 3.155 126.009 122.820 0.056 0.000 2.415 137 A HA 0.702 5.021 4.320 -0.002 0.000 0.248 137 A C 1.329 178.925 177.584 0.020 0.000 1.299 137 A CA 0.448 52.519 52.037 0.056 0.000 0.899 137 A CB -1.174 17.802 19.000 -0.041 0.000 0.997 137 A HN 2.266 nan 8.150 nan 0.000 0.506 138 G N -1.007 107.798 108.800 0.007 0.000 2.760 138 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.246 138 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.246 138 G C -0.082 174.842 174.900 0.040 0.000 1.359 138 G CA -0.198 44.907 45.100 0.010 0.000 0.861 138 G HN 0.656 nan 8.290 nan 0.000 0.541 139 L N 0.105 121.370 121.223 0.071 0.000 3.288 139 L HA 0.367 4.706 4.340 -0.002 0.000 0.293 139 L C 0.533 177.527 176.870 0.206 0.000 1.294 139 L CA -0.424 54.472 54.840 0.094 0.000 1.006 139 L CB 0.060 42.147 42.059 0.046 0.000 1.407 139 L HN 0.553 nan 8.230 nan 0.000 0.592 140 Y N -0.127 120.190 120.300 0.029 0.000 2.956 140 Y HA 0.294 4.844 4.550 -0.001 0.000 0.381 140 Y C 1.362 177.244 175.900 -0.029 0.000 1.244 140 Y CA -0.210 57.909 58.100 0.032 0.000 1.291 140 Y CB 0.399 38.794 38.460 -0.109 0.000 1.454 140 Y HN -0.114 nan 8.280 nan 0.000 0.797 141 L N -0.253 120.535 121.223 -0.725 0.000 2.141 141 L HA -0.150 4.189 4.340 -0.002 0.000 0.209 141 L C 2.242 178.972 176.870 -0.233 0.000 1.094 141 L CA 1.470 55.911 54.840 -0.665 0.000 0.763 141 L CB -0.538 40.808 42.059 -1.189 0.000 0.908 141 L HN 0.489 nan 8.230 nan 0.000 0.437 142 S N -0.104 115.412 115.700 -0.307 0.000 2.353 142 S HA -0.238 4.231 4.470 -0.002 0.000 0.222 142 S C 1.761 176.172 174.600 -0.315 0.000 1.035 142 S CA 1.901 59.918 58.200 -0.305 0.000 1.025 142 S CB -0.476 62.420 63.200 -0.507 0.000 0.902 142 S HN 0.487 nan 8.310 nan 0.000 0.440 143 N N 0.210 118.816 118.700 -0.157 0.000 2.166 143 N HA -0.161 4.578 4.740 -0.002 0.000 0.186 143 N C 1.573 177.171 175.510 0.146 0.000 1.019 143 N CA 1.258 54.296 53.050 -0.020 0.000 0.856 143 N CB -0.398 38.114 38.487 0.042 0.000 0.993 143 N HN 0.433 nan 8.380 nan 0.000 0.426 144 Y N 1.070 121.397 120.300 0.045 0.000 2.030 144 Y HA -0.272 4.277 4.550 -0.001 0.000 0.274 144 Y C 2.403 178.383 175.900 0.133 0.000 1.153 144 Y CA 2.457 60.626 58.100 0.115 0.000 1.115 144 Y CB -0.978 37.557 38.460 0.124 0.000 0.969 144 Y HN 0.081 nan 8.280 nan 0.000 0.488 145 V N -0.621 119.400 119.914 0.179 0.000 2.407 145 V HA -0.302 3.817 4.120 -0.002 0.000 0.248 145 V C 2.340 178.390 176.094 -0.074 0.000 1.055 145 V CA 2.199 64.487 62.300 -0.020 0.000 1.049 145 V CB -1.014 30.840 31.823 0.051 0.000 0.662 145 V HN 0.650 nan 8.190 nan 0.000 0.455 146 M N -0.814 118.855 119.600 0.115 0.000 2.108 146 M HA -0.181 4.298 4.480 -0.002 0.000 0.261 146 M C 2.255 178.626 176.300 0.119 0.000 1.066 146 M CA 2.553 57.968 55.300 0.191 0.000 1.107 146 M CB -0.402 32.328 32.600 0.217 0.000 1.356 146 M HN 0.548 nan 8.290 nan 0.000 0.406 147 Y N 1.025 121.344 120.300 0.032 0.000 2.133 147 Y HA -0.184 4.365 4.550 -0.002 0.000 0.287 147 Y C 1.865 177.771 175.900 0.011 0.000 1.134 147 Y CA 1.959 60.097 58.100 0.064 0.000 1.133 147 Y CB -0.403 38.088 38.460 0.052 0.000 0.987 147 Y HN 0.192 nan 8.280 nan 0.000 0.502 148 L N -0.975 120.244 121.223 -0.008 0.000 2.079 148 L HA -0.264 4.075 4.340 -0.002 0.000 0.210 148 L C 2.791 179.593 176.870 -0.114 0.000 1.081 148 L CA 1.667 56.458 54.840 -0.081 0.000 0.752 148 L CB -0.845 41.099 42.059 -0.192 0.000 0.896 148 L HN 0.219 nan 8.230 nan 0.000 0.433 149 S N 0.026 115.643 115.700 -0.140 0.000 2.355 149 S HA -0.110 4.359 4.470 -0.002 0.000 0.222 149 S C 1.963 176.479 174.600 -0.140 0.000 1.031 149 S CA 1.110 59.256 58.200 -0.089 0.000 0.993 149 S CB -0.160 63.076 63.200 0.059 0.000 0.859 149 S HN 0.303 nan 8.310 nan 0.000 0.453 150 L N 0.357 121.436 121.223 -0.240 0.000 2.201 150 L HA -0.047 4.292 4.340 -0.002 0.000 0.212 150 L C 2.483 178.858 176.870 -0.825 0.000 1.105 150 L CA 1.439 56.005 54.840 -0.458 0.000 0.775 150 L CB -0.481 41.307 42.059 -0.451 0.000 0.913 150 L HN 0.448 nan 8.230 nan 0.000 0.440 151 H N -1.082 117.474 119.070 -0.856 0.000 2.395 151 H HA -0.202 4.353 4.556 -0.002 0.000 0.299 151 H C 2.276 177.380 175.328 -0.373 0.000 1.070 151 H CA 1.921 57.549 56.048 -0.700 0.000 1.356 151 H CB 0.026 29.549 29.762 -0.398 0.000 1.401 151 H HN 0.328 nan 8.280 nan 0.000 0.524 152 H N -1.001 117.828 119.070 -0.401 0.000 2.387 152 H HA -0.092 4.463 4.556 -0.002 0.000 0.299 152 H C 2.519 177.563 175.328 -0.474 0.000 1.090 152 H CA 1.665 57.463 56.048 -0.416 0.000 1.332 152 H CB -0.071 29.500 29.762 -0.318 0.000 1.386 152 H HN 0.310 nan 8.280 nan 0.000 0.516 153 S N -0.618 114.930 115.700 -0.254 0.000 2.356 153 S HA -0.132 4.337 4.470 -0.002 0.000 0.223 153 S C 2.330 176.763 174.600 -0.279 0.000 1.032 153 S CA 1.042 59.096 58.200 -0.242 0.000 1.005 153 S CB -0.617 62.468 63.200 -0.192 0.000 0.867 153 S HN 0.604 nan 8.310 nan 0.000 0.449 154 A N -0.112 122.496 122.820 -0.353 0.000 2.014 154 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 154 A C 2.277 179.707 177.584 -0.256 0.000 1.163 154 A CA 1.911 53.801 52.037 -0.245 0.000 0.652 154 A CB -1.021 17.872 19.000 -0.178 0.000 0.808 154 A HN 0.572 nan 8.150 nan 0.000 0.449 155 T N -0.632 113.673 114.554 -0.414 0.000 2.901 155 T HA 0.011 4.360 4.350 -0.002 0.000 0.252 155 T C 1.694 176.174 174.700 -0.367 0.000 1.035 155 T CA 1.112 62.962 62.100 -0.417 0.000 1.142 155 T CB -0.010 68.491 68.868 -0.612 0.000 0.869 155 T HN 0.292 nan 8.240 nan 0.000 0.442 156 K N 0.245 120.344 120.400 -0.501 0.000 2.361 156 K HA 0.325 4.644 4.320 -0.002 0.000 0.194 156 K C 1.518 177.984 176.600 -0.224 0.000 1.032 156 K CA 0.635 56.658 56.287 -0.440 0.000 1.048 156 K CB 0.585 32.585 32.500 -0.833 0.000 0.842 156 K HN 0.449 nan 8.250 nan 0.000 0.526 157 G N 1.713 110.393 108.800 -0.200 0.000 2.175 157 G HA2 -0.285 3.674 3.960 -0.002 0.000 0.244 157 G HA3 -0.285 3.674 3.960 -0.002 0.000 0.244 157 G C -0.174 174.763 174.900 0.061 0.000 0.982 157 G CA 0.678 45.751 45.100 -0.045 0.000 0.641 157 G HN 0.397 nan 8.290 nan 0.000 0.527 158 Y N -1.499 118.790 120.300 -0.018 0.000 2.552 158 Y HA 0.783 5.332 4.550 -0.002 0.000 0.337 158 Y C -2.940 173.007 175.900 0.079 0.000 1.094 158 Y CA -2.727 55.379 58.100 0.011 0.000 1.028 158 Y CB 0.978 39.441 38.460 0.004 0.000 1.321 158 Y HN 0.084 nan 8.280 nan 0.000 0.456 159 P HA 0.183 nan 4.420 nan 0.000 0.274 159 P C -0.479 176.856 177.300 0.060 0.000 1.246 159 P CA -0.247 62.939 63.100 0.143 0.000 0.795 159 P CB 1.824 33.556 31.700 0.055 0.000 1.006 160 K N 0.316 120.745 120.400 0.049 0.000 2.148 160 K HA 0.036 4.355 4.320 -0.002 0.000 0.204 160 K C 0.948 177.550 176.600 0.002 0.000 1.050 160 K CA 1.339 57.639 56.287 0.021 0.000 0.942 160 K CB -0.145 32.365 32.500 0.017 0.000 0.724 160 K HN 0.490 nan 8.250 nan 0.000 0.446 161 M N 0.115 119.713 119.600 -0.005 0.000 2.395 161 M HA 0.239 4.718 4.480 -0.002 0.000 0.307 161 M C -1.031 175.254 176.300 -0.026 0.000 1.091 161 M CA -0.508 54.784 55.300 -0.013 0.000 0.919 161 M CB 2.560 35.150 32.600 -0.017 0.000 1.662 161 M HN -0.189 nan 8.290 nan 0.000 0.440 162 S N 1.340 117.031 115.700 -0.015 0.000 2.546 162 S HA 0.945 5.414 4.470 -0.002 0.000 0.272 162 S C -0.963 173.662 174.600 0.041 0.000 1.140 162 S CA -0.351 57.845 58.200 -0.007 0.000 0.920 162 S CB 1.907 65.113 63.200 0.010 0.000 1.083 162 S HN 1.002 nan 8.310 nan 0.000 0.476 163 G N 1.994 110.827 108.800 0.055 0.000 2.600 163 G HA2 0.675 4.634 3.960 -0.002 0.000 0.293 163 G HA3 0.675 4.634 3.960 -0.002 0.000 0.293 163 G C -2.348 172.663 174.900 0.186 0.000 1.408 163 G CA -0.524 44.651 45.100 0.125 0.000 0.782 163 G HN 0.631 nan 8.290 nan 0.000 0.482 164 F N -0.217 119.770 119.950 0.062 0.000 2.565 164 F HA 0.812 5.338 4.527 -0.002 0.000 0.313 164 F C -0.746 175.045 175.800 -0.015 0.000 1.091 164 F CA -1.125 56.900 58.000 0.042 0.000 0.915 164 F CB 2.019 41.052 39.000 0.055 0.000 1.208 164 F HN 0.333 nan 8.300 nan 0.000 0.453 165 I N 4.570 125.089 120.570 -0.085 0.000 2.466 165 I HA 0.288 4.457 4.170 -0.002 0.000 0.289 165 I C -1.133 175.029 176.117 0.076 0.000 1.026 165 I CA -0.603 60.714 61.300 0.029 0.000 1.078 165 I CB 2.060 40.012 38.000 -0.079 0.000 1.249 165 I HN 0.588 nan 8.210 nan 0.000 0.429 166 H N 4.201 123.421 119.070 0.249 0.000 2.458 166 H HA 0.610 5.165 4.556 -0.002 0.000 0.330 166 H C -0.547 174.848 175.328 0.112 0.000 1.111 166 H CA -0.504 55.692 56.048 0.246 0.000 1.245 166 H CB 1.872 31.754 29.762 0.200 0.000 1.456 166 H HN 0.383 nan 8.280 nan 0.000 0.488 167 V N 1.938 122.012 119.914 0.267 0.000 2.815 167 V HA 0.653 4.772 4.120 -0.002 0.000 0.314 167 V C -2.811 173.370 176.094 0.145 0.000 1.064 167 V CA -2.705 59.692 62.300 0.162 0.000 0.952 167 V CB 2.008 33.909 31.823 0.130 0.000 1.020 167 V HN 0.579 nan 8.190 nan 0.000 0.439 168 P HA 0.345 nan 4.420 nan 0.000 0.279 168 P C -1.089 176.287 177.300 0.126 0.000 1.282 168 P CA -0.284 62.866 63.100 0.084 0.000 0.788 168 P CB 0.178 31.949 31.700 0.118 0.000 1.139 169 Y N -0.245 120.114 120.300 0.098 0.000 2.457 169 Y HA 0.091 4.641 4.550 -0.001 0.000 0.341 169 Y C 1.168 177.121 175.900 0.090 0.000 1.240 169 Y CA 0.132 58.282 58.100 0.084 0.000 1.437 169 Y CB -0.499 37.993 38.460 0.053 0.000 1.328 169 Y HN 0.126 nan 8.280 nan 0.000 0.588 170 I N 0.736 121.476 120.570 0.282 0.000 2.677 170 I HA 0.342 4.511 4.170 -0.002 0.000 0.305 170 I C -2.091 174.106 176.117 0.133 0.000 0.988 170 I CA -2.374 59.043 61.300 0.196 0.000 1.260 170 I CB 1.043 39.164 38.000 0.201 0.000 1.410 170 I HN 0.329 nan 8.210 nan 0.000 0.523 171 P HA -0.278 nan 4.420 nan 0.000 0.217 171 P C 1.242 178.549 177.300 0.013 0.000 1.162 171 P CA 2.256 65.388 63.100 0.052 0.000 0.901 171 P CB -0.107 31.625 31.700 0.053 0.000 0.793 172 E N -0.058 120.152 120.200 0.017 0.000 2.219 172 E HA -0.264 4.085 4.350 -0.002 0.000 0.198 172 E C 1.792 178.364 176.600 -0.046 0.000 0.998 172 E CA 1.082 57.475 56.400 -0.011 0.000 0.818 172 E CB -0.988 28.710 29.700 -0.003 0.000 0.741 172 E HN 0.405 nan 8.360 nan 0.000 0.477 173 Q N -0.107 119.657 119.800 -0.060 0.000 2.378 173 Q HA -0.016 4.323 4.340 -0.002 0.000 0.205 173 Q C 1.899 177.728 176.000 -0.286 0.000 0.954 173 Q CA 0.418 56.128 55.803 -0.156 0.000 0.901 173 Q CB 0.189 28.840 28.738 -0.144 0.000 0.981 173 Q HN 0.412 nan 8.270 nan 0.000 0.483 174 I N 0.439 120.883 120.570 -0.211 0.000 2.617 174 I HA -0.173 3.996 4.170 -0.002 0.000 0.256 174 I C 2.015 178.050 176.117 -0.137 0.000 1.167 174 I CA 0.629 61.803 61.300 -0.209 0.000 1.469 174 I CB -0.773 37.162 38.000 -0.108 0.000 1.098 174 I HN 0.189 nan 8.210 nan 0.000 0.436 175 I N 2.379 122.891 120.570 -0.097 0.000 2.087 175 I HA -0.326 3.843 4.170 -0.002 0.000 0.240 175 I C 2.144 178.219 176.117 -0.070 0.000 1.054 175 I CA 2.242 63.502 61.300 -0.067 0.000 1.311 175 I CB -1.714 36.256 38.000 -0.050 0.000 1.024 175 I HN 0.350 nan 8.210 nan 0.000 0.402 176 D N 0.281 120.631 120.400 -0.082 0.000 2.371 176 D HA -0.136 4.503 4.640 -0.002 0.000 0.221 176 D C 1.696 177.949 176.300 -0.079 0.000 0.986 176 D CA 0.653 54.610 54.000 -0.071 0.000 0.899 176 D CB -0.160 40.600 40.800 -0.067 0.000 0.902 176 D HN 0.234 nan 8.370 nan 0.000 0.530 177 K N 0.527 120.863 120.400 -0.106 0.000 2.116 177 K HA 0.078 4.397 4.320 -0.002 0.000 0.203 177 K C 2.165 178.728 176.600 -0.063 0.000 1.052 177 K CA 0.350 56.577 56.287 -0.101 0.000 0.952 177 K CB -0.204 32.205 32.500 -0.152 0.000 0.729 177 K HN 0.331 nan 8.250 nan 0.000 0.446 178 I N 1.148 121.684 120.570 -0.058 0.000 2.194 178 I HA -0.249 3.920 4.170 -0.002 0.000 0.246 178 I C 2.446 178.546 176.117 -0.029 0.000 1.093 178 I CA 1.582 62.859 61.300 -0.037 0.000 1.355 178 I CB -0.825 37.155 38.000 -0.033 0.000 1.046 178 I HN 0.223 nan 8.210 nan 0.000 0.413 179 G N 1.301 110.082 108.800 -0.032 0.000 2.440 179 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 179 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 179 G C 1.393 176.280 174.900 -0.022 0.000 1.154 179 G CA 0.412 45.498 45.100 -0.025 0.000 0.767 179 G HN 0.221 nan 8.290 nan 0.000 0.552 180 K N 1.232 121.617 120.400 -0.026 0.000 2.668 180 K HA 0.114 4.433 4.320 -0.002 0.000 0.204 180 K C 1.269 177.859 176.600 -0.016 0.000 1.016 180 K CA 0.286 56.560 56.287 -0.021 0.000 1.131 180 K CB -0.922 31.563 32.500 -0.025 0.000 0.891 180 K HN 0.431 nan 8.250 nan 0.000 0.499 181 G N 1.731 110.522 108.800 -0.015 0.000 2.359 181 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.298 181 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.298 181 G C -0.442 174.454 174.900 -0.008 0.000 1.030 181 G CA 0.123 45.216 45.100 -0.011 0.000 1.149 181 G HN 0.305 nan 8.290 nan 0.000 0.512 182 Q N -1.693 118.101 119.800 -0.010 0.000 2.766 182 Q HA 0.400 4.739 4.340 -0.002 0.000 0.240 182 Q C -1.304 174.691 176.000 -0.008 0.000 0.993 182 Q CA -0.335 55.466 55.803 -0.003 0.000 1.006 182 Q CB 1.586 30.326 28.738 0.003 0.000 1.804 182 Q HN 1.072 nan 8.270 nan 0.000 0.464 183 V N 5.849 125.765 119.914 0.002 0.000 2.340 183 V HA 0.648 4.767 4.120 -0.002 0.000 0.277 183 V C -2.260 173.851 176.094 0.029 0.000 1.017 183 V CA -1.411 60.891 62.300 0.002 0.000 0.820 183 V CB 1.414 33.237 31.823 -0.000 0.000 1.028 183 V HN 0.603 nan 8.190 nan 0.000 0.436 184 P HA 0.461 nan 4.420 nan 0.000 0.274 184 P C -2.834 174.544 177.300 0.129 0.000 1.256 184 P CA -1.497 61.675 63.100 0.120 0.000 0.795 184 P CB 0.196 32.039 31.700 0.238 0.000 1.038 185 P HA 0.182 nan 4.420 nan 0.000 0.272 185 P C -0.331 177.075 177.300 0.177 0.000 1.230 185 P CA 0.084 63.260 63.100 0.126 0.000 0.788 185 P CB 0.408 32.170 31.700 0.104 0.000 0.949 186 S N 0.704 116.488 115.700 0.140 0.000 2.638 186 S HA 0.827 5.295 4.470 -0.002 0.000 0.274 186 S C -1.144 173.529 174.600 0.122 0.000 1.157 186 S CA -0.831 57.464 58.200 0.158 0.000 0.826 186 S CB 1.499 64.779 63.200 0.134 0.000 1.139 186 S HN 0.463 nan 8.310 nan 0.000 0.474 187 M N 2.619 122.295 119.600 0.126 0.000 2.322 187 M HA 0.444 4.923 4.480 -0.002 0.000 0.286 187 M C -0.465 175.897 176.300 0.104 0.000 1.111 187 M CA -0.353 55.007 55.300 0.100 0.000 0.941 187 M CB 2.197 34.853 32.600 0.093 0.000 1.671 187 M HN 1.089 nan 8.290 nan 0.000 0.470 188 S N 3.302 119.054 115.700 0.086 0.000 2.558 188 S HA -0.047 4.422 4.470 -0.002 0.000 0.291 188 S C 0.721 175.386 174.600 0.108 0.000 1.306 188 S CA -0.012 58.250 58.200 0.102 0.000 1.056 188 S CB 0.343 63.590 63.200 0.078 0.000 0.836 188 S HN 0.836 nan 8.310 nan 0.000 0.504 189 Y N 2.909 123.239 120.300 0.050 0.000 2.151 189 Y HA -0.186 4.363 4.550 -0.002 0.000 0.284 189 Y C 1.972 177.896 175.900 0.038 0.000 1.166 189 Y CA 2.471 60.600 58.100 0.049 0.000 1.163 189 Y CB -0.582 37.904 38.460 0.043 0.000 0.974 189 Y HN 0.847 nan 8.280 nan 0.000 0.511 190 E N -0.052 120.134 120.200 -0.025 0.000 2.058 190 E HA -0.274 4.075 4.350 -0.002 0.000 0.194 190 E C 2.369 178.888 176.600 -0.137 0.000 0.997 190 E CA 1.889 58.236 56.400 -0.088 0.000 0.801 190 E CB -0.528 29.189 29.700 0.028 0.000 0.746 190 E HN 0.641 nan 8.360 nan 0.000 0.450 191 M N 0.121 119.677 119.600 -0.073 0.000 2.229 191 M HA -0.231 4.248 4.480 -0.002 0.000 0.264 191 M C 1.917 178.163 176.300 -0.091 0.000 1.063 191 M CA 1.529 56.797 55.300 -0.054 0.000 1.114 191 M CB 0.108 32.705 32.600 -0.005 0.000 1.387 191 M HN 0.076 nan 8.290 nan 0.000 0.420 192 Q N -0.090 119.624 119.800 -0.144 0.000 2.046 192 Q HA -0.195 4.144 4.340 -0.002 0.000 0.200 192 Q C 2.050 177.915 176.000 -0.225 0.000 0.975 192 Q CA 1.521 57.233 55.803 -0.153 0.000 0.836 192 Q CB -0.284 28.371 28.738 -0.138 0.000 0.896 192 Q HN 0.471 nan 8.270 nan 0.000 0.428 193 L N 1.324 122.301 121.223 -0.410 0.000 2.017 193 L HA -0.218 4.121 4.340 -0.002 0.000 0.208 193 L C 2.239 179.005 176.870 -0.173 0.000 1.073 193 L CA 2.199 56.835 54.840 -0.339 0.000 0.745 193 L CB -0.571 41.212 42.059 -0.459 0.000 0.894 193 L HN 0.159 nan 8.230 nan 0.000 0.432 194 E N 0.080 120.192 120.200 -0.147 0.000 2.070 194 E HA -0.243 4.106 4.350 -0.002 0.000 0.197 194 E C 2.071 178.632 176.600 -0.066 0.000 1.004 194 E CA 1.876 58.226 56.400 -0.082 0.000 0.805 194 E CB -0.541 29.123 29.700 -0.060 0.000 0.744 194 E HN 0.531 nan 8.360 nan 0.000 0.451 195 A N 0.172 122.953 122.820 -0.066 0.000 1.908 195 A HA -0.165 4.154 4.320 -0.002 0.000 0.218 195 A C 2.526 180.076 177.584 -0.056 0.000 1.181 195 A CA 1.860 53.869 52.037 -0.046 0.000 0.627 195 A CB -0.805 18.175 19.000 -0.034 0.000 0.818 195 A HN 0.227 nan 8.150 nan 0.000 0.445 196 V N -0.039 119.830 119.914 -0.074 0.000 2.358 196 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 196 V C 2.399 178.451 176.094 -0.069 0.000 1.047 196 V CA 2.239 64.492 62.300 -0.078 0.000 1.035 196 V CB -0.687 31.082 31.823 -0.089 0.000 0.658 196 V HN 0.533 nan 8.190 nan 0.000 0.452 197 K N -0.085 120.277 120.400 -0.064 0.000 2.057 197 K HA -0.127 4.191 4.320 -0.002 0.000 0.207 197 K C 2.131 178.704 176.600 -0.045 0.000 1.049 197 K CA 1.401 57.657 56.287 -0.052 0.000 0.931 197 K CB -0.455 32.017 32.500 -0.046 0.000 0.714 197 K HN 0.318 nan 8.250 nan 0.000 0.440 198 V N 1.614 121.502 119.914 -0.042 0.000 2.255 198 V HA -0.312 3.807 4.120 -0.002 0.000 0.247 198 V C 2.413 178.483 176.094 -0.040 0.000 1.051 198 V CA 2.150 64.429 62.300 -0.035 0.000 1.018 198 V CB -0.807 30.998 31.823 -0.030 0.000 0.641 198 V HN 0.393 nan 8.190 nan 0.000 0.445 199 A N -0.146 122.646 122.820 -0.047 0.000 1.892 199 A HA -0.235 4.084 4.320 -0.002 0.000 0.218 199 A C 2.179 179.732 177.584 -0.052 0.000 1.188 199 A CA 2.286 54.292 52.037 -0.052 0.000 0.631 199 A CB -0.628 18.334 19.000 -0.062 0.000 0.822 199 A HN 0.535 nan 8.150 nan 0.000 0.447 200 I N -0.569 119.969 120.570 -0.055 0.000 2.179 200 I HA -0.285 3.884 4.170 -0.002 0.000 0.242 200 I C 2.550 178.644 176.117 -0.038 0.000 1.088 200 I CA 1.785 63.055 61.300 -0.050 0.000 1.357 200 I CB -0.573 37.397 38.000 -0.049 0.000 1.051 200 I HN 0.455 nan 8.210 nan 0.000 0.409 201 E N 0.441 120.621 120.200 -0.035 0.000 2.038 201 E HA -0.200 4.149 4.350 -0.002 0.000 0.195 201 E C 2.306 178.890 176.600 -0.026 0.000 1.000 201 E CA 1.557 57.940 56.400 -0.028 0.000 0.803 201 E CB -0.195 29.489 29.700 -0.026 0.000 0.750 201 E HN 0.274 nan 8.360 nan 0.000 0.448 202 V N 1.419 121.315 119.914 -0.029 0.000 2.407 202 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 202 V C 2.304 178.382 176.094 -0.027 0.000 1.055 202 V CA 1.808 64.091 62.300 -0.028 0.000 1.049 202 V CB -0.757 31.047 31.823 -0.033 0.000 0.662 202 V HN 0.336 nan 8.190 nan 0.000 0.455 203 A N -0.279 122.523 122.820 -0.031 0.000 1.902 203 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 203 A C 2.225 179.795 177.584 -0.024 0.000 1.181 203 A CA 1.734 53.753 52.037 -0.030 0.000 0.623 203 A CB -0.493 18.484 19.000 -0.039 0.000 0.818 203 A HN 0.495 nan 8.150 nan 0.000 0.443 204 L N -0.764 120.445 121.223 -0.023 0.000 2.046 204 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 204 L C 2.629 179.490 176.870 -0.015 0.000 1.077 204 L CA 1.687 56.517 54.840 -0.018 0.000 0.747 204 L CB -0.618 41.431 42.059 -0.017 0.000 0.896 204 L HN 0.477 nan 8.230 nan 0.000 0.432 205 E N -0.324 119.866 120.200 -0.016 0.000 2.085 205 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 205 E C 2.054 178.646 176.600 -0.013 0.000 0.994 205 E CA 1.311 57.703 56.400 -0.014 0.000 0.801 205 E CB 0.056 29.747 29.700 -0.015 0.000 0.743 205 E HN 0.340 nan 8.360 nan 0.000 0.453 206 E N 0.667 120.858 120.200 -0.015 0.000 2.016 206 E HA -0.043 4.306 4.350 -0.002 0.000 0.190 206 E C 0.512 177.105 176.600 -0.011 0.000 0.985 206 E CA 0.119 56.511 56.400 -0.013 0.000 0.802 206 E CB -0.064 29.627 29.700 -0.015 0.000 0.762 206 E HN 0.017 nan 8.360 nan 0.000 0.448 207 L N 2.869 124.085 121.223 -0.011 0.000 2.791 207 L HA -0.000 4.339 4.340 -0.002 0.000 0.276 207 L C -0.070 176.795 176.870 -0.008 0.000 1.136 207 L CA 0.475 55.309 54.840 -0.009 0.000 1.008 207 L CB -1.345 40.708 42.059 -0.010 0.000 1.348 207 L HN 0.339 nan 8.230 nan 0.000 0.476 208 L N 0.000 121.220 121.223 -0.006 0.000 2.949 208 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 208 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 208 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502