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 1gt7_1_H DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAANL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DEIGQATAQE DATA SEQUENCE MQKHSLVLWP FHGVFGSGPT LDETFGLIDT AEKSAQVLVK VYSMGGMKQT DATA SEQUENCE ISREELIALG KRFGVTPLAS ALAL 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 0.000 176.298 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.560 32.600 -0.066 0.000 1.302 2 Q N 2.968 122.772 119.800 0.006 0.000 2.361 2 Q HA 0.116 4.456 4.340 -0.000 0.000 0.276 2 Q C -0.622 175.445 176.000 0.112 0.000 1.022 2 Q CA 0.129 55.963 55.803 0.052 0.000 0.898 2 Q CB 0.582 29.362 28.738 0.071 0.000 1.246 2 Q HN 0.751 nan 8.270 nan 0.000 0.410 3 N N 3.797 122.530 118.700 0.056 0.000 2.518 3 N HA -0.058 4.682 4.740 -0.000 0.000 0.266 3 N C 0.973 176.421 175.510 -0.102 0.000 1.196 3 N CA 0.155 53.215 53.050 0.017 0.000 0.947 3 N CB 0.617 39.102 38.487 -0.005 0.000 1.098 3 N HN 0.843 nan 8.380 nan 0.000 0.450 4 I N 2.607 123.015 120.570 -0.270 0.000 2.399 4 I HA -0.311 3.859 4.170 -0.000 0.000 0.254 4 I C 2.030 177.641 176.117 -0.844 0.000 1.146 4 I CA 1.491 62.266 61.300 -0.876 0.000 1.412 4 I CB -0.126 37.299 38.000 -0.958 0.000 1.076 4 I HN 0.745 nan 8.210 nan 0.000 0.432 5 T N -1.801 112.467 114.554 -0.477 0.000 2.897 5 T HA -0.184 4.166 4.350 -0.000 0.000 0.271 5 T C 1.564 176.070 174.700 -0.324 0.000 1.084 5 T CA 0.919 62.822 62.100 -0.327 0.000 1.123 5 T CB -0.216 68.602 68.868 -0.083 0.000 0.865 5 T HN 0.373 nan 8.240 nan 0.000 0.496 6 Q N 1.756 121.372 119.800 -0.306 0.000 2.319 6 Q HA 0.249 4.589 4.340 -0.000 0.000 0.202 6 Q C 1.200 177.032 176.000 -0.281 0.000 0.896 6 Q CA 0.140 55.815 55.803 -0.215 0.000 0.942 6 Q CB 0.283 28.963 28.738 -0.097 0.000 1.083 6 Q HN 0.821 nan 8.270 nan 0.000 0.510 7 S N 0.250 115.600 115.700 -0.584 0.000 2.589 7 S HA 0.043 4.513 4.470 -0.000 0.000 0.265 7 S C 1.198 175.431 174.600 -0.613 0.000 1.342 7 S CA -0.643 57.108 58.200 -0.748 0.000 1.005 7 S CB 0.392 62.543 63.200 -1.747 0.000 0.909 7 S HN 0.563 nan 8.310 nan 0.000 0.555 8 W N 1.841 122.897 121.300 -0.408 0.000 2.388 8 W HA -0.127 4.533 4.660 -0.000 0.000 0.294 8 W C 1.431 177.842 176.519 -0.179 0.000 1.212 8 W CA 0.943 58.177 57.345 -0.185 0.000 1.271 8 W CB -1.106 28.352 29.460 -0.003 0.000 1.126 8 W HN 0.810 nan 8.180 nan 0.000 0.535 9 F N 1.006 120.269 119.950 -1.146 0.000 2.163 9 F HA 0.012 4.539 4.527 -0.000 0.000 0.297 9 F C 2.220 177.728 175.800 -0.487 0.000 1.094 9 F CA 1.032 58.368 58.000 -1.106 0.000 1.290 9 F CB -1.633 36.462 39.000 -1.509 0.000 1.017 9 F HN -0.252 nan 8.300 nan 0.000 0.483 10 V N 0.763 120.198 119.914 -0.797 0.000 2.358 10 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 10 V C 2.621 178.568 176.094 -0.246 0.000 1.047 10 V CA 1.822 63.879 62.300 -0.405 0.000 1.035 10 V CB -0.773 30.753 31.823 -0.496 0.000 0.658 10 V HN 0.372 nan 8.190 nan 0.000 0.452 11 Q N 0.305 119.951 119.800 -0.258 0.000 2.124 11 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 11 Q C 2.424 178.392 176.000 -0.053 0.000 0.977 11 Q CA 1.865 57.593 55.803 -0.124 0.000 0.850 11 Q CB -0.799 27.885 28.738 -0.091 0.000 0.901 11 Q HN 0.681 nan 8.270 nan 0.000 0.429 12 G N 0.494 109.290 108.800 -0.007 0.000 2.408 12 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.217 12 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.217 12 G C 1.458 176.369 174.900 0.019 0.000 1.150 12 G CA 0.545 45.685 45.100 0.068 0.000 0.776 12 G HN 0.163 nan 8.290 nan 0.000 0.542 13 M N 0.331 119.922 119.600 -0.014 0.000 2.117 13 M HA 0.078 4.558 4.480 -0.000 0.000 0.262 13 M C 2.631 178.882 176.300 -0.082 0.000 1.065 13 M CA 0.916 56.193 55.300 -0.037 0.000 1.114 13 M CB -0.888 31.695 32.600 -0.027 0.000 1.361 13 M HN 0.230 nan 8.290 nan 0.000 0.408 14 I N -0.093 120.434 120.570 -0.072 0.000 2.226 14 I HA -0.338 3.832 4.170 -0.000 0.000 0.245 14 I C 2.636 178.711 176.117 -0.070 0.000 1.100 14 I CA 1.304 62.560 61.300 -0.073 0.000 1.374 14 I CB -0.465 37.500 38.000 -0.059 0.000 1.057 14 I HN 0.341 nan 8.210 nan 0.000 0.413 15 K N 1.243 121.605 120.400 -0.063 0.000 2.002 15 K HA -0.209 4.111 4.320 -0.000 0.000 0.209 15 K C 2.223 178.753 176.600 -0.117 0.000 1.048 15 K CA 1.678 57.917 56.287 -0.080 0.000 0.930 15 K CB -0.134 32.321 32.500 -0.074 0.000 0.714 15 K HN 0.290 nan 8.250 nan 0.000 0.438 16 A N 0.778 123.543 122.820 -0.093 0.000 1.877 16 A HA -0.157 4.162 4.320 -0.000 0.000 0.216 16 A C 2.216 179.803 177.584 0.006 0.000 1.186 16 A CA 2.391 54.396 52.037 -0.054 0.000 0.620 16 A CB -1.200 17.835 19.000 0.058 0.000 0.822 16 A HN 0.656 nan 8.150 nan 0.000 0.443 17 T N -3.078 111.378 114.554 -0.164 0.000 2.821 17 T HA -0.122 4.228 4.350 -0.000 0.000 0.267 17 T C 1.797 176.528 174.700 0.053 0.000 1.046 17 T CA 2.021 63.913 62.100 -0.347 0.000 1.139 17 T CB -0.984 67.422 68.868 -0.769 0.000 0.871 17 T HN 0.331 nan 8.240 nan 0.000 0.454 18 T N 1.938 116.515 114.554 0.038 0.000 2.777 18 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 18 T C 1.710 176.506 174.700 0.160 0.000 1.040 18 T CA 1.374 63.556 62.100 0.138 0.000 1.141 18 T CB -0.552 68.350 68.868 0.056 0.000 0.868 18 T HN 0.378 nan 8.240 nan 0.000 0.444 19 D N 1.487 121.905 120.400 0.030 0.000 2.117 19 D HA -0.018 4.622 4.640 -0.000 0.000 0.197 19 D C 2.356 178.709 176.300 0.090 0.000 0.987 19 D CA 1.283 55.254 54.000 -0.049 0.000 0.829 19 D CB -0.494 40.071 40.800 -0.392 0.000 0.961 19 D HN 0.396 nan 8.370 nan 0.000 0.460 20 A N 0.973 123.998 122.820 0.342 0.000 1.933 20 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 20 A C 2.141 179.833 177.584 0.181 0.000 1.175 20 A CA 1.252 53.488 52.037 0.331 0.000 0.628 20 A CB -1.171 18.261 19.000 0.720 0.000 0.814 20 A HN 0.527 nan 8.150 nan 0.000 0.444 21 W N 0.839 122.234 121.300 0.159 0.000 2.355 21 W HA -0.184 4.476 4.660 -0.000 0.000 0.309 21 W C 1.471 177.969 176.519 -0.034 0.000 1.206 21 W CA 1.691 59.087 57.345 0.083 0.000 1.284 21 W CB -0.472 29.064 29.460 0.127 0.000 1.145 21 W HN 0.289 nan 8.180 nan 0.000 0.502 22 L N 1.282 122.346 121.223 -0.264 0.000 2.131 22 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 22 L C 2.606 179.197 176.870 -0.466 0.000 1.092 22 L CA 1.219 55.807 54.840 -0.419 0.000 0.759 22 L CB -0.830 41.132 42.059 -0.161 0.000 0.903 22 L HN -0.170 nan 8.230 nan 0.000 0.435 23 K N 0.290 120.367 120.400 -0.539 0.000 2.362 23 K HA -0.001 4.318 4.320 -0.000 0.000 0.200 23 K C 1.351 177.569 176.600 -0.636 0.000 1.046 23 K CA 0.942 56.753 56.287 -0.793 0.000 0.952 23 K CB -0.251 31.159 32.500 -1.817 0.000 0.753 23 K HN 0.436 nan 8.250 nan 0.000 0.466 24 G N 0.492 108.988 108.800 -0.506 0.000 2.149 24 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.235 24 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.235 24 G C 0.145 175.063 174.900 0.030 0.000 1.018 24 G CA 0.076 44.998 45.100 -0.297 0.000 0.728 24 G HN 0.218 nan 8.290 nan 0.000 0.508 25 W N 0.529 121.766 121.300 -0.104 0.000 3.220 25 W HA 0.399 5.059 4.660 -0.000 0.000 0.328 25 W C 0.333 176.747 176.519 -0.176 0.000 1.205 25 W CA -0.261 57.027 57.345 -0.096 0.000 1.773 25 W CB 0.274 29.677 29.460 -0.096 0.000 1.086 25 W HN 0.286 nan 8.180 nan 0.000 0.622 26 D N 1.663 122.090 120.400 0.044 0.000 2.849 26 D HA -0.019 4.621 4.640 -0.000 0.000 0.314 26 D C 0.252 176.552 176.300 -0.000 0.000 1.210 26 D CA 0.066 53.962 54.000 -0.174 0.000 0.756 26 D CB 0.999 41.578 40.800 -0.368 0.000 1.222 26 D HN 0.064 nan 8.370 nan 0.000 0.521 27 E N 1.110 121.316 120.200 0.009 0.000 2.437 27 E HA 0.009 4.359 4.350 -0.000 0.000 0.263 27 E C 0.848 177.332 176.600 -0.194 0.000 1.030 27 E CA 0.016 56.441 56.400 0.041 0.000 0.934 27 E CB 1.774 31.495 29.700 0.035 0.000 0.943 27 E HN 0.280 nan 8.360 nan 0.000 0.444 28 R N 1.483 121.723 120.500 -0.433 0.000 3.793 28 R HA -0.311 4.029 4.340 -0.000 0.000 0.464 28 R C 1.078 176.739 176.300 -1.064 0.000 0.241 28 R CA 2.414 57.902 56.100 -1.021 0.000 1.464 28 R CB -1.369 28.657 30.300 -0.457 0.000 0.954 28 R HN 0.953 nan 8.270 nan 0.000 0.583 29 N N 1.023 119.423 118.700 -0.499 0.000 2.235 29 N HA 0.079 4.819 4.740 -0.000 0.000 0.209 29 N C 0.220 175.598 175.510 -0.221 0.000 1.122 29 N CA 0.619 53.558 53.050 -0.185 0.000 0.845 29 N CB 0.544 39.069 38.487 0.064 0.000 1.004 29 N HN 0.540 nan 8.380 nan 0.000 0.499 30 G N 0.114 108.705 108.800 -0.347 0.000 2.265 30 G HA2 0.396 4.356 3.960 -0.000 0.000 0.240 30 G HA3 0.396 4.356 3.960 -0.000 0.000 0.240 30 G C 0.618 174.958 174.900 -0.933 0.000 1.270 30 G CA 0.540 45.257 45.100 -0.638 0.000 0.901 30 G HN 0.601 nan 8.290 nan 0.000 0.507 31 G N 1.583 109.859 108.800 -0.873 0.000 2.707 31 G HA2 0.308 4.268 3.960 -0.000 0.000 0.686 31 G HA3 0.308 4.268 3.960 -0.000 0.000 0.686 31 G C -0.670 174.122 174.900 -0.181 0.000 1.315 31 G CA -0.177 44.458 45.100 -0.775 0.000 0.832 31 G HN 2.128 nan 8.290 nan 0.000 0.573 32 N N -1.310 117.483 118.700 0.155 0.000 2.815 32 N HA 0.678 5.418 4.740 -0.000 0.000 0.253 32 N C -1.287 174.397 175.510 0.291 0.000 1.202 32 N CA -0.910 52.322 53.050 0.303 0.000 0.925 32 N CB 1.663 40.246 38.487 0.161 0.000 1.622 32 N HN 0.946 nan 8.380 nan 0.000 0.497 33 L N 0.624 121.935 121.223 0.147 0.000 2.431 33 L HA 0.833 5.173 4.340 -0.000 0.000 0.266 33 L C -1.225 175.674 176.870 0.048 0.000 0.978 33 L CA -0.438 54.498 54.840 0.159 0.000 0.822 33 L CB 2.206 44.317 42.059 0.088 0.000 1.310 33 L HN 1.028 nan 8.230 nan 0.000 0.409 34 T N 1.794 116.477 114.554 0.215 0.000 2.952 34 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 34 T C -1.173 173.812 174.700 0.475 0.000 1.064 34 T CA -0.659 61.612 62.100 0.285 0.000 1.008 34 T CB 1.985 71.034 68.868 0.303 0.000 1.078 34 T HN 0.410 nan 8.240 nan 0.000 0.459 35 L N 1.934 123.388 121.223 0.386 0.000 2.381 35 L HA 0.701 5.041 4.340 -0.000 0.000 0.274 35 L C -0.073 176.933 176.870 0.226 0.000 0.988 35 L CA -0.867 54.176 54.840 0.338 0.000 0.824 35 L CB 1.975 44.166 42.059 0.219 0.000 1.263 35 L HN 0.894 nan 8.230 nan 0.000 0.410 36 R N 4.256 124.805 120.500 0.082 0.000 2.491 36 R HA 0.602 4.942 4.340 -0.000 0.000 0.283 36 R C -1.118 175.003 176.300 -0.299 0.000 1.072 36 R CA -0.132 55.681 56.100 -0.480 0.000 1.048 36 R CB 0.460 30.463 30.300 -0.496 0.000 0.983 36 R HN 0.838 nan 8.270 nan 0.000 0.450 37 L N 1.877 122.847 121.223 -0.422 0.000 2.267 37 L HA 0.519 4.859 4.340 -0.000 0.000 0.264 37 L C -0.375 176.370 176.870 -0.210 0.000 1.021 37 L CA -1.192 53.500 54.840 -0.247 0.000 0.861 37 L CB 1.643 43.467 42.059 -0.392 0.000 1.443 37 L HN 0.625 nan 8.230 nan 0.000 0.475 38 D N -1.154 119.184 120.400 -0.104 0.000 2.392 38 D HA 0.168 4.808 4.640 -0.000 0.000 0.246 38 D C 0.070 176.345 176.300 -0.043 0.000 1.013 38 D CA -0.467 53.496 54.000 -0.062 0.000 0.993 38 D CB 1.472 42.278 40.800 0.011 0.000 1.219 38 D HN 0.378 nan 8.370 nan 0.000 0.538 39 D N 0.302 120.698 120.400 -0.007 0.000 2.144 39 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 39 D C 1.700 178.047 176.300 0.078 0.000 0.984 39 D CA 1.022 55.046 54.000 0.039 0.000 0.834 39 D CB 0.061 40.889 40.800 0.047 0.000 0.955 39 D HN 0.408 nan 8.370 nan 0.000 0.465 40 A N 1.444 124.309 122.820 0.075 0.000 1.933 40 A HA -0.197 4.122 4.320 -0.000 0.000 0.218 40 A C 1.827 179.512 177.584 0.168 0.000 1.175 40 A CA 1.608 53.706 52.037 0.102 0.000 0.628 40 A CB -0.342 18.707 19.000 0.083 0.000 0.814 40 A HN 0.062 nan 8.150 nan 0.000 0.444 41 D N 0.209 120.720 120.400 0.186 0.000 2.123 41 D HA -0.174 4.466 4.640 -0.000 0.000 0.196 41 D C 1.813 178.293 176.300 0.301 0.000 0.992 41 D CA 1.963 56.138 54.000 0.293 0.000 0.833 41 D CB -0.345 40.515 40.800 0.099 0.000 0.954 41 D HN 0.772 nan 8.370 nan 0.000 0.455 42 I N -2.684 117.988 120.570 0.170 0.000 3.783 42 I HA 0.294 4.464 4.170 -0.000 0.000 0.310 42 I C 2.141 178.490 176.117 0.386 0.000 1.274 42 I CA 0.017 61.517 61.300 0.334 0.000 1.294 42 I CB 0.100 38.231 38.000 0.218 0.000 1.051 42 I HN -0.223 nan 8.210 nan 0.000 0.435 43 A N 2.822 125.804 122.820 0.270 0.000 1.892 43 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 43 A C 0.279 177.897 177.584 0.057 0.000 1.188 43 A CA 2.055 54.211 52.037 0.199 0.000 0.631 43 A CB -2.110 16.943 19.000 0.089 0.000 0.822 43 A HN 0.427 nan 8.150 nan 0.000 0.447 44 P HA -0.102 nan 4.420 nan 0.000 0.225 44 P C 0.063 177.048 177.300 -0.524 0.000 1.148 44 P CA 0.950 63.815 63.100 -0.392 0.000 0.779 44 P CB -0.151 31.151 31.700 -0.664 0.000 0.780 45 Y N -3.330 116.928 120.300 -0.071 0.000 2.658 45 Y HA 0.149 4.699 4.550 -0.000 0.000 0.276 45 Y C 1.745 177.236 175.900 -0.681 0.000 1.167 45 Y CA -0.253 57.698 58.100 -0.250 0.000 1.230 45 Y CB -0.747 37.620 38.460 -0.154 0.000 1.144 45 Y HN 0.019 nan 8.280 nan 0.000 0.529 46 H N 0.024 118.638 119.070 -0.760 0.000 2.426 46 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 46 H C 1.387 176.425 175.328 -0.483 0.000 1.107 46 H CA 1.914 57.407 56.048 -0.925 0.000 1.298 46 H CB -0.065 29.467 29.762 -0.383 0.000 1.377 46 H HN 0.305 nan 8.280 nan 0.000 0.519 47 D N -0.300 120.011 120.400 -0.148 0.000 2.265 47 D HA -0.116 4.524 4.640 -0.000 0.000 0.208 47 D C 0.962 177.258 176.300 -0.007 0.000 0.977 47 D CA 1.066 55.039 54.000 -0.045 0.000 0.871 47 D CB -0.340 40.448 40.800 -0.021 0.000 0.925 47 D HN 0.542 nan 8.370 nan 0.000 0.485 48 N N -0.935 117.737 118.700 -0.047 0.000 2.280 48 N HA 0.028 4.768 4.740 -0.000 0.000 0.192 48 N C -0.404 175.316 175.510 0.351 0.000 1.109 48 N CA -0.317 52.812 53.050 0.131 0.000 0.855 48 N CB 0.338 38.880 38.487 0.091 0.000 0.974 48 N HN -0.057 nan 8.380 nan 0.000 0.482 49 F N 1.779 121.761 119.950 0.054 0.000 2.495 49 F HA 0.133 4.660 4.527 -0.000 0.000 0.365 49 F C 1.166 176.998 175.800 0.053 0.000 1.090 49 F CA -1.190 56.826 58.000 0.027 0.000 1.235 49 F CB -0.372 38.592 39.000 -0.059 0.000 1.119 49 F HN 0.059 nan 8.300 nan 0.000 0.562 50 H N 2.753 121.993 119.070 0.284 0.000 2.948 50 H HA -0.020 4.536 4.556 -0.000 0.000 0.351 50 H C 1.175 176.588 175.328 0.142 0.000 1.079 50 H CA -0.049 56.096 56.048 0.163 0.000 1.407 50 H CB 0.866 30.686 29.762 0.096 0.000 1.373 50 H HN 0.441 nan 8.280 nan 0.000 0.605 51 Q N 1.658 121.606 119.800 0.247 0.000 2.079 51 Q HA -0.118 4.222 4.340 -0.000 0.000 0.200 51 Q C 0.557 176.632 176.000 0.126 0.000 0.974 51 Q CA 1.171 57.070 55.803 0.161 0.000 0.840 51 Q CB 0.034 28.845 28.738 0.121 0.000 0.898 51 Q HN 0.665 nan 8.270 nan 0.000 0.430 52 Q N 0.673 120.542 119.800 0.115 0.000 2.824 52 Q HA 0.348 4.688 4.340 -0.000 0.000 0.371 52 Q C -2.509 173.551 176.000 0.100 0.000 1.071 52 Q CA -2.396 53.457 55.803 0.083 0.000 1.064 52 Q CB -0.183 28.586 28.738 0.051 0.000 1.332 52 Q HN -0.075 nan 8.270 nan 0.000 0.445 53 P HA -0.073 nan 4.420 nan 0.000 0.257 53 P C -0.297 177.147 177.300 0.239 0.000 1.162 53 P CA 0.378 63.593 63.100 0.190 0.000 0.762 53 P CB 0.419 32.219 31.700 0.166 0.000 0.753 54 R N 2.411 122.998 120.500 0.144 0.000 2.570 54 R HA 0.135 4.475 4.340 -0.000 0.000 0.277 54 R C -0.040 176.324 176.300 0.107 0.000 1.039 54 R CA 0.165 56.322 56.100 0.096 0.000 1.065 54 R CB 0.031 30.336 30.300 0.008 0.000 0.964 54 R HN 0.482 nan 8.270 nan 0.000 0.428 55 Y N 3.782 124.023 120.300 -0.099 0.000 2.352 55 Y HA 0.493 5.043 4.550 -0.000 0.000 0.339 55 Y C -0.761 174.930 175.900 -0.349 0.000 0.992 55 Y CA -0.834 57.066 58.100 -0.333 0.000 1.100 55 Y CB 0.894 39.143 38.460 -0.352 0.000 1.192 55 Y HN 0.413 nan 8.280 nan 0.000 0.458 56 I N 8.956 128.754 120.570 -1.286 0.000 2.478 56 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 56 I C -2.503 172.830 176.117 -1.306 0.000 1.042 56 I CA -2.337 58.331 61.300 -1.053 0.000 1.067 56 I CB 2.393 39.889 38.000 -0.840 0.000 1.233 56 I HN 0.483 nan 8.210 nan 0.000 0.431 57 P HA 0.090 nan 4.420 nan 0.000 0.271 57 P C -0.665 176.483 177.300 -0.253 0.000 1.216 57 P CA -0.425 62.443 63.100 -0.387 0.000 0.776 57 P CB 1.091 32.731 31.700 -0.099 0.000 0.881 58 L N 2.918 124.079 121.223 -0.103 0.000 2.439 58 L HA 0.026 4.365 4.340 -0.000 0.000 0.269 58 L C 2.076 178.964 176.870 0.031 0.000 1.179 58 L CA 0.745 55.615 54.840 0.051 0.000 0.828 58 L CB 0.052 42.194 42.059 0.139 0.000 1.106 58 L HN 0.537 nan 8.230 nan 0.000 0.467 59 S N 1.980 117.703 115.700 0.039 0.000 2.392 59 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 59 S C 0.450 175.065 174.600 0.027 0.000 1.041 59 S CA 1.310 59.523 58.200 0.021 0.000 1.026 59 S CB -0.352 62.858 63.200 0.017 0.000 0.845 59 S HN 0.742 nan 8.310 nan 0.000 0.465 60 Q N -0.140 119.687 119.800 0.046 0.000 2.386 60 Q HA 0.525 4.864 4.340 -0.000 0.000 0.274 60 Q C -3.578 172.461 176.000 0.064 0.000 1.011 60 Q CA -2.214 53.616 55.803 0.045 0.000 0.867 60 Q CB 1.052 29.811 28.738 0.036 0.000 1.409 60 Q HN -0.027 nan 8.270 nan 0.000 0.395 61 P HA 0.005 nan 4.420 nan 0.000 0.263 61 P C -0.939 176.403 177.300 0.070 0.000 1.175 61 P CA 0.651 63.790 63.100 0.066 0.000 0.761 61 P CB 0.267 31.998 31.700 0.052 0.000 0.794 62 M N 5.244 124.891 119.600 0.078 0.000 2.720 62 M HA 0.179 4.659 4.480 -0.000 0.000 0.250 62 M C -1.734 174.600 176.300 0.057 0.000 1.280 62 M CA -1.330 54.013 55.300 0.071 0.000 0.579 62 M CB 2.143 34.795 32.600 0.086 0.000 1.469 62 M HN 0.226 nan 8.290 nan 0.000 0.416 63 P HA -0.170 nan 4.420 nan 0.000 0.219 63 P C 1.263 178.585 177.300 0.036 0.000 1.146 63 P CA 1.021 64.147 63.100 0.044 0.000 0.808 63 P CB 0.334 32.057 31.700 0.038 0.000 0.779 64 L N -0.997 120.247 121.223 0.035 0.000 2.362 64 L HA 0.003 4.343 4.340 -0.000 0.000 0.219 64 L C 1.916 178.800 176.870 0.023 0.000 1.134 64 L CA 1.397 56.255 54.840 0.030 0.000 0.807 64 L CB -0.775 41.306 42.059 0.036 0.000 0.927 64 L HN -0.144 nan 8.230 nan 0.000 0.447 65 L N -0.070 121.165 121.223 0.021 0.000 2.700 65 L HA 0.364 4.704 4.340 -0.000 0.000 0.234 65 L C 1.027 177.905 176.870 0.014 0.000 1.156 65 L CA -0.280 54.563 54.840 0.006 0.000 0.946 65 L CB -0.539 41.500 42.059 -0.032 0.000 1.216 65 L HN 0.193 nan 8.230 nan 0.000 0.493 66 A N 0.512 123.349 122.820 0.028 0.000 2.540 66 A HA 0.033 4.353 4.320 -0.000 0.000 0.239 66 A C 1.008 178.611 177.584 0.032 0.000 1.061 66 A CA 0.155 52.219 52.037 0.045 0.000 0.758 66 A CB -0.085 18.943 19.000 0.046 0.000 0.991 66 A HN 0.633 nan 8.150 nan 0.000 0.502 67 N N -0.154 118.579 118.700 0.055 0.000 2.713 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.251 67 N C -0.252 175.257 175.510 -0.003 0.000 1.117 67 N CA 1.765 54.840 53.050 0.043 0.000 0.770 67 N CB -1.624 36.883 38.487 0.032 0.000 1.137 67 N HN 0.740 nan 8.380 nan 0.000 0.566 68 T N 2.085 116.622 114.554 -0.029 0.000 2.799 68 T HA 0.419 4.768 4.350 -0.000 0.000 0.286 68 T C -2.217 172.395 174.700 -0.146 0.000 0.973 68 T CA -0.997 61.010 62.100 -0.156 0.000 1.035 68 T CB 2.524 71.237 68.868 -0.259 0.000 0.932 68 T HN 0.016 nan 8.240 nan 0.000 0.469 69 P HA 0.623 nan 4.420 nan 0.000 0.286 69 P C -1.264 175.833 177.300 -0.339 0.000 1.261 69 P CA -0.624 62.379 63.100 -0.161 0.000 0.821 69 P CB 0.828 32.429 31.700 -0.165 0.000 1.013 70 F N 0.560 120.428 119.950 -0.136 0.000 2.626 70 F HA 0.527 5.054 4.527 -0.000 0.000 0.311 70 F C 0.031 175.778 175.800 -0.089 0.000 1.088 70 F CA -0.984 56.945 58.000 -0.118 0.000 0.949 70 F CB 1.855 40.826 39.000 -0.048 0.000 1.322 70 F HN 0.135 nan 8.300 nan 0.000 0.461 71 I N 3.532 124.189 120.570 0.145 0.000 2.378 71 I HA 0.740 4.910 4.170 -0.000 0.000 0.291 71 I C -1.309 174.882 176.117 0.124 0.000 0.992 71 I CA -0.751 60.618 61.300 0.114 0.000 1.154 71 I CB 1.013 39.067 38.000 0.089 0.000 1.315 71 I HN 0.478 nan 8.210 nan 0.000 0.448 72 V N 2.912 122.868 119.914 0.071 0.000 3.040 72 V HA 0.702 4.822 4.120 -0.000 0.000 0.312 72 V C -0.043 176.038 176.094 -0.021 0.000 1.115 72 V CA -0.366 61.928 62.300 -0.011 0.000 0.998 72 V CB 1.543 33.294 31.823 -0.121 0.000 1.042 72 V HN 0.794 nan 8.190 nan 0.000 0.433 73 T N 0.648 115.175 114.554 -0.044 0.000 2.904 73 T HA 0.690 5.040 4.350 -0.000 0.000 0.290 73 T C 0.523 175.216 174.700 -0.012 0.000 1.018 73 T CA 0.172 62.272 62.100 -0.001 0.000 1.075 73 T CB 1.013 69.926 68.868 0.075 0.000 0.986 73 T HN 1.611 nan 8.240 nan 0.000 0.523 74 G N 0.400 109.208 108.800 0.013 0.000 2.476 74 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 74 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 74 G C -0.114 174.808 174.900 0.038 0.000 1.177 74 G CA -0.803 44.299 45.100 0.003 0.000 0.870 74 G HN 0.899 nan 8.290 nan 0.000 0.528 75 S N -0.467 115.247 115.700 0.024 0.000 2.516 75 S HA 0.418 4.888 4.470 -0.000 0.000 0.282 75 S C 1.591 176.234 174.600 0.071 0.000 1.286 75 S CA 0.972 59.200 58.200 0.047 0.000 1.066 75 S CB 0.020 63.239 63.200 0.031 0.000 0.884 75 S HN 2.190 nan 8.310 nan 0.000 0.491 76 G N 3.932 112.796 108.800 0.106 0.000 2.184 76 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.264 76 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.264 76 G C -0.026 175.005 174.900 0.219 0.000 0.975 76 G CA 0.295 45.482 45.100 0.145 0.000 0.642 76 G HN 0.656 nan 8.290 nan 0.000 0.536 77 K N 0.049 120.565 120.400 0.195 0.000 2.144 77 K HA 0.596 4.916 4.320 -0.000 0.000 0.270 77 K C 0.025 176.878 176.600 0.422 0.000 1.005 77 K CA -0.888 55.535 56.287 0.227 0.000 0.932 77 K CB 0.439 33.011 32.500 0.120 0.000 1.021 77 K HN 0.021 nan 8.250 nan 0.000 0.462 78 F N 1.997 121.971 119.950 0.039 0.000 2.410 78 F HA 0.157 4.684 4.527 -0.000 0.000 0.348 78 F C 1.525 177.415 175.800 0.151 0.000 1.106 78 F CA -1.250 56.774 58.000 0.040 0.000 1.163 78 F CB -0.000 38.953 39.000 -0.078 0.000 1.129 78 F HN 0.380 nan 8.300 nan 0.000 0.516 79 F N 1.641 121.634 119.950 0.071 0.000 2.161 79 F HA -0.164 4.363 4.527 -0.000 0.000 0.300 79 F C 2.471 178.240 175.800 -0.051 0.000 1.089 79 F CA 1.204 59.235 58.000 0.051 0.000 1.282 79 F CB -0.456 38.617 39.000 0.122 0.000 1.010 79 F HN 0.461 nan 8.300 nan 0.000 0.485 80 R N 0.702 121.157 120.500 -0.075 0.000 2.159 80 R HA -0.145 4.195 4.340 -0.000 0.000 0.237 80 R C 1.205 177.332 176.300 -0.288 0.000 1.131 80 R CA 1.219 56.957 56.100 -0.604 0.000 0.982 80 R CB -0.446 29.030 30.300 -1.374 0.000 0.868 80 R HN 0.260 nan 8.270 nan 0.000 0.453 81 N N -0.084 118.552 118.700 -0.106 0.000 2.353 81 N HA -0.023 4.717 4.740 -0.000 0.000 0.185 81 N C 1.599 177.075 175.510 -0.056 0.000 1.098 81 N CA 0.233 53.229 53.050 -0.091 0.000 0.872 81 N CB 0.302 38.729 38.487 -0.100 0.000 0.970 81 N HN -0.019 nan 8.380 nan 0.000 0.467 82 V N 2.289 122.182 119.914 -0.035 0.000 2.332 82 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 82 V C 2.604 178.675 176.094 -0.039 0.000 1.055 82 V CA 1.922 64.199 62.300 -0.040 0.000 1.038 82 V CB -0.658 31.119 31.823 -0.078 0.000 0.651 82 V HN 0.491 nan 8.190 nan 0.000 0.450 83 Q N -0.682 119.091 119.800 -0.045 0.000 2.224 83 Q HA -0.164 4.176 4.340 -0.000 0.000 0.203 83 Q C 2.018 178.000 176.000 -0.031 0.000 0.970 83 Q CA 1.439 57.221 55.803 -0.035 0.000 0.865 83 Q CB -0.284 28.438 28.738 -0.028 0.000 0.922 83 Q HN 0.461 nan 8.270 nan 0.000 0.445 84 L N 0.684 121.883 121.223 -0.041 0.000 2.270 84 L HA 0.150 4.490 4.340 -0.000 0.000 0.210 84 L C 0.131 176.982 176.870 -0.031 0.000 1.104 84 L CA 1.211 56.028 54.840 -0.040 0.000 0.804 84 L CB 0.319 42.343 42.059 -0.059 0.000 0.937 84 L HN 0.259 nan 8.230 nan 0.000 0.450 85 D N -2.183 118.200 120.400 -0.029 0.000 2.826 85 D HA 0.136 4.776 4.640 -0.000 0.000 0.239 85 D C -2.115 174.178 176.300 -0.011 0.000 1.329 85 D CA -1.083 52.904 54.000 -0.022 0.000 0.854 85 D CB 1.117 41.890 40.800 -0.046 0.000 1.494 85 D HN -0.127 nan 8.370 nan 0.000 0.540 86 P HA -0.110 nan 4.420 nan 0.000 0.215 86 P C 1.292 178.621 177.300 0.048 0.000 1.157 86 P CA 1.484 64.638 63.100 0.090 0.000 0.874 86 P CB 0.295 32.097 31.700 0.170 0.000 0.790 87 A N -0.335 122.470 122.820 -0.025 0.000 2.019 87 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 87 A C 2.254 179.637 177.584 -0.335 0.000 1.164 87 A CA 1.898 53.676 52.037 -0.431 0.000 0.644 87 A CB -1.417 17.372 19.000 -0.352 0.000 0.805 87 A HN 0.222 nan 8.150 nan 0.000 0.449 88 A N -0.601 122.118 122.820 -0.167 0.000 2.021 88 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 88 A C 1.712 179.229 177.584 -0.112 0.000 1.163 88 A CA 1.189 53.146 52.037 -0.134 0.000 0.676 88 A CB -0.174 18.768 19.000 -0.097 0.000 0.818 88 A HN 0.544 nan 8.150 nan 0.000 0.453 89 N N -1.150 117.497 118.700 -0.089 0.000 2.227 89 N HA 0.278 5.018 4.740 -0.000 0.000 0.196 89 N C -0.120 175.371 175.510 -0.032 0.000 1.142 89 N CA 0.209 53.235 53.050 -0.041 0.000 0.887 89 N CB 0.763 39.243 38.487 -0.012 0.000 1.022 89 N HN 0.335 nan 8.380 nan 0.000 0.500 90 L N -0.592 120.598 121.223 -0.054 0.000 2.279 90 L HA 0.790 5.130 4.340 -0.000 0.000 0.262 90 L C 0.105 176.944 176.870 -0.052 0.000 1.019 90 L CA -1.063 53.784 54.840 0.012 0.000 0.823 90 L CB 2.248 44.398 42.059 0.151 0.000 1.358 90 L HN -0.132 nan 8.230 nan 0.000 0.432 91 G N 0.412 109.249 108.800 0.062 0.000 2.742 91 G HA2 0.653 4.613 3.960 -0.000 0.000 0.296 91 G HA3 0.653 4.613 3.960 -0.000 0.000 0.296 91 G C -1.756 173.271 174.900 0.211 0.000 1.436 91 G CA -0.426 44.709 45.100 0.058 0.000 0.928 91 G HN 0.356 nan 8.290 nan 0.000 0.520 92 I N 1.557 122.307 120.570 0.300 0.000 2.339 92 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 92 I C 0.254 176.424 176.117 0.089 0.000 0.994 92 I CA -0.946 60.465 61.300 0.184 0.000 1.191 92 I CB 1.747 39.844 38.000 0.161 0.000 1.343 92 I HN 0.412 nan 8.210 nan 0.000 0.458 93 V N 3.434 123.391 119.914 0.071 0.000 2.715 93 V HA 0.638 4.758 4.120 -0.000 0.000 0.310 93 V C -0.678 175.496 176.094 0.134 0.000 1.054 93 V CA -0.794 61.558 62.300 0.087 0.000 0.928 93 V CB 1.905 33.661 31.823 -0.110 0.000 1.007 93 V HN 0.721 nan 8.190 nan 0.000 0.437 94 K N 2.796 123.308 120.400 0.187 0.000 2.463 94 K HA 0.654 4.974 4.320 -0.000 0.000 0.255 94 K C -1.237 175.520 176.600 0.261 0.000 0.942 94 K CA -0.688 55.704 56.287 0.174 0.000 0.814 94 K CB 2.223 34.783 32.500 0.099 0.000 1.122 94 K HN 0.761 nan 8.250 nan 0.000 0.425 95 V N 4.280 124.329 119.914 0.225 0.000 2.572 95 V HA -0.054 4.066 4.120 -0.000 0.000 0.291 95 V C 0.382 176.599 176.094 0.204 0.000 1.039 95 V CA -0.335 62.101 62.300 0.226 0.000 1.055 95 V CB 0.566 32.475 31.823 0.143 0.000 0.969 95 V HN 0.891 nan 8.190 nan 0.000 0.482 96 D N 3.513 124.056 120.400 0.238 0.000 2.363 96 D HA 0.009 4.649 4.640 -0.000 0.000 0.240 96 D C 1.397 177.787 176.300 0.150 0.000 1.236 96 D CA 0.213 54.354 54.000 0.234 0.000 0.927 96 D CB 0.408 41.384 40.800 0.293 0.000 1.150 96 D HN 0.509 nan 8.370 nan 0.000 0.458 97 S N -0.502 115.272 115.700 0.124 0.000 2.420 97 S HA -0.264 4.206 4.470 -0.000 0.000 0.237 97 S C 0.713 175.357 174.600 0.072 0.000 1.023 97 S CA 1.306 59.556 58.200 0.083 0.000 0.991 97 S CB -0.699 62.542 63.200 0.067 0.000 0.792 97 S HN 0.737 nan 8.310 nan 0.000 0.488 98 D N -0.817 119.633 120.400 0.082 0.000 2.538 98 D HA 0.429 5.069 4.640 -0.000 0.000 0.231 98 D C 1.048 177.394 176.300 0.077 0.000 1.229 98 D CA 0.064 54.105 54.000 0.068 0.000 0.828 98 D CB -0.282 40.551 40.800 0.056 0.000 1.035 98 D HN 0.378 nan 8.370 nan 0.000 0.495 99 G N -0.235 108.620 108.800 0.093 0.000 2.168 99 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 99 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 99 G C 1.122 176.088 174.900 0.110 0.000 0.997 99 G CA 0.337 45.495 45.100 0.096 0.000 0.708 99 G HN 0.760 nan 8.290 nan 0.000 0.520 100 A N -1.034 121.860 122.820 0.124 0.000 2.021 100 A HA 0.641 4.961 4.320 -0.000 0.000 0.216 100 A C 1.662 179.313 177.584 0.111 0.000 1.163 100 A CA 1.861 53.972 52.037 0.123 0.000 0.676 100 A CB 0.106 19.190 19.000 0.139 0.000 0.818 100 A HN 2.150 nan 8.150 nan 0.000 0.453 101 G N -2.461 106.404 108.800 0.108 0.000 2.489 101 G HA2 0.512 4.472 3.960 -0.000 0.000 0.305 101 G HA3 0.512 4.472 3.960 -0.000 0.000 0.305 101 G C -1.249 173.605 174.900 -0.078 0.000 1.311 101 G CA -0.065 44.931 45.100 -0.173 0.000 0.813 101 G HN 0.814 nan 8.290 nan 0.000 0.480 102 Y N -1.831 118.240 120.300 -0.382 0.000 2.597 102 Y HA 0.819 5.369 4.550 -0.000 0.000 0.340 102 Y C -0.929 174.793 175.900 -0.297 0.000 1.097 102 Y CA -1.426 56.583 58.100 -0.153 0.000 1.037 102 Y CB 1.095 39.559 38.460 0.005 0.000 1.305 102 Y HN 0.635 nan 8.280 nan 0.000 0.463 103 H N 1.674 120.893 119.070 0.248 0.000 2.458 103 H HA 0.534 5.090 4.556 -0.000 0.000 0.330 103 H C -0.725 174.736 175.328 0.222 0.000 1.111 103 H CA -0.680 55.484 56.048 0.194 0.000 1.245 103 H CB 1.686 31.548 29.762 0.166 0.000 1.456 103 H HN 0.662 nan 8.280 nan 0.000 0.488 104 I N 4.842 125.589 120.570 0.295 0.000 2.278 104 I HA -0.033 4.137 4.170 -0.000 0.000 0.296 104 I C 0.788 177.025 176.117 0.200 0.000 1.121 104 I CA 0.176 61.612 61.300 0.227 0.000 1.267 104 I CB 0.358 38.468 38.000 0.184 0.000 1.447 104 I HN 0.581 nan 8.210 nan 0.000 0.509 105 L N 5.083 126.343 121.223 0.062 0.000 2.156 105 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 105 L C 0.332 177.179 176.870 -0.038 0.000 1.095 105 L CA 0.898 55.642 54.840 -0.160 0.000 0.770 105 L CB -0.075 41.587 42.059 -0.662 0.000 0.914 105 L HN 0.613 nan 8.230 nan 0.000 0.439 106 W N -0.857 120.356 121.300 -0.145 0.000 3.213 106 W HA 0.483 5.143 4.660 -0.000 0.000 0.318 106 W C 0.117 176.614 176.519 -0.036 0.000 1.248 106 W CA 0.219 57.447 57.345 -0.195 0.000 1.187 106 W CB 0.817 30.243 29.460 -0.057 0.000 1.403 106 W HN 0.126 nan 8.180 nan 0.000 0.556 107 G N 2.619 110.582 108.800 -1.396 0.000 2.645 107 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.239 107 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.239 107 G C -0.343 174.332 174.900 -0.375 0.000 1.331 107 G CA -0.217 44.141 45.100 -1.237 0.000 0.890 107 G HN 1.823 nan 8.290 nan 0.000 0.572 108 L N -0.535 120.496 121.223 -0.320 0.000 3.660 108 L HA -0.151 4.189 4.340 -0.000 0.000 0.440 108 L C 1.985 178.783 176.870 -0.119 0.000 1.262 108 L CA 2.377 57.128 54.840 -0.149 0.000 0.837 108 L CB -2.815 39.197 42.059 -0.077 0.000 1.689 108 L HN 2.100 nan 8.230 nan 0.000 0.890 109 T N -3.680 110.786 114.554 -0.146 0.000 2.734 109 T HA 0.275 4.625 4.350 -0.000 0.000 0.314 109 T C 1.174 175.824 174.700 -0.084 0.000 1.057 109 T CA 0.266 62.308 62.100 -0.096 0.000 1.047 109 T CB 0.672 69.486 68.868 -0.090 0.000 0.991 109 T HN 0.530 nan 8.240 nan 0.000 0.540 110 N N 1.070 119.727 118.700 -0.071 0.000 2.727 110 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 110 N C -0.076 175.398 175.510 -0.060 0.000 1.048 110 N CA 1.273 54.286 53.050 -0.061 0.000 0.714 110 N CB -1.530 36.923 38.487 -0.057 0.000 0.959 110 N HN 0.824 nan 8.380 nan 0.000 0.544 111 E N -4.188 115.970 120.200 -0.071 0.000 2.791 111 E HA -0.249 4.101 4.350 -0.000 0.000 0.271 111 E C 0.286 176.858 176.600 -0.047 0.000 1.044 111 E CA 1.225 57.590 56.400 -0.060 0.000 0.814 111 E CB -2.016 27.656 29.700 -0.047 0.000 1.400 111 E HN 0.755 nan 8.360 nan 0.000 0.423 112 A N 0.431 123.220 122.820 -0.051 0.000 2.366 112 A HA 0.516 4.836 4.320 -0.000 0.000 0.249 112 A C 0.834 178.403 177.584 -0.026 0.000 1.084 112 A CA 0.166 52.180 52.037 -0.039 0.000 0.794 112 A CB 0.771 19.741 19.000 -0.050 0.000 1.034 112 A HN 0.471 nan 8.150 nan 0.000 0.491 113 V N -2.006 117.900 119.914 -0.013 0.000 3.046 113 V HA 0.741 4.861 4.120 -0.000 0.000 0.316 113 V C -2.953 173.131 176.094 -0.016 0.000 1.104 113 V CA -2.740 59.562 62.300 0.002 0.000 1.006 113 V CB 1.249 33.078 31.823 0.010 0.000 1.058 113 V HN 0.692 nan 8.190 nan 0.000 0.440 114 P HA 0.121 nan 4.420 nan 0.000 0.270 114 P C 0.224 177.469 177.300 -0.092 0.000 1.227 114 P CA 0.302 63.331 63.100 -0.117 0.000 0.788 114 P CB 0.096 31.642 31.700 -0.257 0.000 0.926 115 T N 0.191 114.677 114.554 -0.112 0.000 2.934 115 T HA -0.034 4.316 4.350 -0.000 0.000 0.321 115 T C 1.442 176.123 174.700 -0.031 0.000 1.080 115 T CA 0.750 62.820 62.100 -0.050 0.000 1.132 115 T CB -0.173 68.648 68.868 -0.078 0.000 1.039 115 T HN 0.479 nan 8.240 nan 0.000 0.543 116 S N 2.652 118.371 115.700 0.032 0.000 2.555 116 S HA 0.019 4.489 4.470 -0.000 0.000 0.230 116 S C 1.046 175.690 174.600 0.074 0.000 0.978 116 S CA 0.299 58.526 58.200 0.044 0.000 0.934 116 S CB 0.006 63.246 63.200 0.066 0.000 0.766 116 S HN 0.799 nan 8.310 nan 0.000 0.533 117 E N 0.789 121.064 120.200 0.125 0.000 2.368 117 E HA 0.216 4.566 4.350 -0.000 0.000 0.188 117 E C 1.129 177.846 176.600 0.194 0.000 1.061 117 E CA -0.215 56.318 56.400 0.221 0.000 0.933 117 E CB 0.048 29.982 29.700 0.390 0.000 1.091 117 E HN 0.390 nan 8.360 nan 0.000 0.458 118 L N 1.911 123.125 121.223 -0.015 0.000 2.013 118 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 118 L C -0.892 175.896 176.870 -0.136 0.000 1.073 118 L CA 2.200 56.907 54.840 -0.222 0.000 0.753 118 L CB -1.167 40.634 42.059 -0.430 0.000 0.890 118 L HN 0.064 nan 8.230 nan 0.000 0.432 119 P HA -0.217 nan 4.420 nan 0.000 0.214 119 P C 1.586 178.916 177.300 0.049 0.000 1.163 119 P CA 2.276 65.383 63.100 0.012 0.000 0.889 119 P CB -0.226 31.476 31.700 0.003 0.000 0.790 120 A N -1.029 121.821 122.820 0.050 0.000 1.908 120 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 120 A C 2.226 179.805 177.584 -0.008 0.000 1.181 120 A CA 1.601 53.619 52.037 -0.030 0.000 0.627 120 A CB -1.726 17.215 19.000 -0.097 0.000 0.818 120 A HN 0.247 nan 8.150 nan 0.000 0.445 121 H N -1.518 117.618 119.070 0.109 0.000 2.256 121 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 121 H C 2.127 177.660 175.328 0.342 0.000 1.071 121 H CA 1.994 58.156 56.048 0.190 0.000 1.280 121 H CB -0.545 29.289 29.762 0.120 0.000 1.370 121 H HN 0.640 nan 8.280 nan 0.000 0.490 122 F N 0.839 120.886 119.950 0.162 0.000 2.134 122 F HA -0.203 4.324 4.527 -0.000 0.000 0.299 122 F C 2.729 178.593 175.800 0.105 0.000 1.097 122 F CA 0.149 58.197 58.000 0.081 0.000 1.264 122 F CB -0.157 38.801 39.000 -0.069 0.000 1.001 122 F HN 0.030 nan 8.300 nan 0.000 0.479 123 L N -0.579 120.786 121.223 0.236 0.000 2.042 123 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 123 L C 2.461 179.388 176.870 0.095 0.000 1.076 123 L CA 1.287 56.203 54.840 0.127 0.000 0.749 123 L CB -0.799 41.296 42.059 0.060 0.000 0.893 123 L HN 0.026 nan 8.230 nan 0.000 0.432 124 S N -1.728 114.008 115.700 0.059 0.000 2.383 124 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 124 S C 1.897 176.523 174.600 0.043 0.000 1.026 124 S CA 0.711 58.912 58.200 0.001 0.000 0.981 124 S CB -0.440 62.706 63.200 -0.091 0.000 0.818 124 S HN 0.427 nan 8.310 nan 0.000 0.472 125 H N 0.080 119.236 119.070 0.144 0.000 2.319 125 H HA -0.120 4.436 4.556 -0.000 0.000 0.299 125 H C 2.648 178.047 175.328 0.119 0.000 1.092 125 H CA 1.445 57.597 56.048 0.173 0.000 1.302 125 H CB -0.708 29.215 29.762 0.269 0.000 1.373 125 H HN 0.442 nan 8.280 nan 0.000 0.497 126 C N 1.374 120.813 119.300 0.232 0.000 2.413 126 C HA -0.102 4.358 4.460 -0.000 0.000 0.276 126 C C 2.660 177.705 174.990 0.092 0.000 1.248 126 C CA 0.965 60.066 59.018 0.138 0.000 1.742 126 C CB -0.547 27.266 27.740 0.120 0.000 2.017 126 C HN 0.509 nan 8.230 nan 0.000 0.481 127 E N 0.243 120.486 120.200 0.072 0.000 2.112 127 E HA -0.056 4.294 4.350 -0.000 0.000 0.190 127 E C 2.389 179.014 176.600 0.043 0.000 0.979 127 E CA 0.698 57.123 56.400 0.043 0.000 0.814 127 E CB -0.453 29.259 29.700 0.019 0.000 0.762 127 E HN 0.585 nan 8.360 nan 0.000 0.460 128 R N 0.628 121.160 120.500 0.053 0.000 2.115 128 R HA 0.022 4.362 4.340 -0.000 0.000 0.230 128 R C 2.440 178.782 176.300 0.069 0.000 1.111 128 R CA 0.407 56.539 56.100 0.052 0.000 0.976 128 R CB -0.675 29.651 30.300 0.043 0.000 0.870 128 R HN 0.276 nan 8.270 nan 0.000 0.445 129 I N 0.991 121.615 120.570 0.090 0.000 2.179 129 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 129 I C 2.212 178.360 176.117 0.051 0.000 1.088 129 I CA 1.538 62.884 61.300 0.077 0.000 1.357 129 I CB -0.208 37.841 38.000 0.082 0.000 1.051 129 I HN 0.127 nan 8.210 nan 0.000 0.409 130 K N 0.796 121.223 120.400 0.045 0.000 2.025 130 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 130 K C 2.186 178.801 176.600 0.026 0.000 1.049 130 K CA 1.513 57.818 56.287 0.031 0.000 0.933 130 K CB -0.283 32.233 32.500 0.026 0.000 0.714 130 K HN 0.290 nan 8.250 nan 0.000 0.438 131 A N 1.021 123.856 122.820 0.026 0.000 2.121 131 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 131 A C 1.859 179.458 177.584 0.026 0.000 1.154 131 A CA 1.789 53.838 52.037 0.019 0.000 0.679 131 A CB -0.411 18.598 19.000 0.014 0.000 0.795 131 A HN 0.464 nan 8.150 nan 0.000 0.458 132 T N -4.882 109.693 114.554 0.034 0.000 3.091 132 T HA 0.167 4.517 4.350 -0.000 0.000 0.277 132 T C 0.175 174.896 174.700 0.035 0.000 0.996 132 T CA 0.187 62.309 62.100 0.037 0.000 0.897 132 T CB -0.352 68.544 68.868 0.047 0.000 1.109 132 T HN 0.395 nan 8.240 nan 0.000 0.534 133 N N 1.767 120.486 118.700 0.031 0.000 2.727 133 N HA -0.179 4.561 4.740 -0.000 0.000 0.251 133 N C 1.098 176.626 175.510 0.029 0.000 1.040 133 N CA 0.971 54.037 53.050 0.027 0.000 0.712 133 N CB -1.745 36.755 38.487 0.022 0.000 0.912 133 N HN 1.115 nan 8.380 nan 0.000 0.545 134 G N -0.743 108.080 108.800 0.037 0.000 2.166 134 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.260 134 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.260 134 G C 1.009 175.936 174.900 0.045 0.000 0.986 134 G CA 1.156 46.280 45.100 0.040 0.000 0.683 134 G HN 0.565 nan 8.290 nan 0.000 0.527 135 K N -0.244 120.184 120.400 0.048 0.000 2.155 135 K HA 0.055 4.375 4.320 -0.000 0.000 0.203 135 K C 0.591 177.233 176.600 0.070 0.000 1.052 135 K CA 0.775 57.093 56.287 0.051 0.000 0.948 135 K CB 0.026 32.554 32.500 0.045 0.000 0.728 135 K HN 0.383 nan 8.250 nan 0.000 0.448 136 D N 0.326 120.777 120.400 0.085 0.000 2.350 136 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 136 D C 0.595 176.990 176.300 0.158 0.000 1.119 136 D CA 0.314 54.380 54.000 0.111 0.000 0.886 136 D CB 0.999 41.858 40.800 0.099 0.000 1.195 136 D HN 0.033 nan 8.370 nan 0.000 0.437 137 R N 0.461 121.077 120.500 0.194 0.000 2.539 137 R HA 0.222 4.561 4.340 -0.000 0.000 0.342 137 R C -0.601 175.940 176.300 0.402 0.000 0.941 137 R CA -0.165 56.091 56.100 0.261 0.000 1.146 137 R CB 0.988 31.392 30.300 0.173 0.000 1.541 137 R HN 0.128 nan 8.270 nan 0.000 0.525 138 V N 2.333 122.438 119.914 0.318 0.000 2.735 138 V HA 0.461 4.581 4.120 -0.000 0.000 0.310 138 V C -0.660 175.518 176.094 0.140 0.000 1.061 138 V CA -0.840 61.657 62.300 0.328 0.000 0.913 138 V CB 2.817 34.787 31.823 0.244 0.000 1.005 138 V HN 0.035 nan 8.190 nan 0.000 0.428 139 I N 4.570 125.228 120.570 0.147 0.000 2.418 139 I HA 0.508 4.678 4.170 -0.000 0.000 0.287 139 I C -0.374 175.846 176.117 0.172 0.000 1.008 139 I CA -0.313 61.001 61.300 0.024 0.000 1.104 139 I CB 1.610 39.510 38.000 -0.168 0.000 1.264 139 I HN 0.661 nan 8.210 nan 0.000 0.438 140 M N 6.607 126.234 119.600 0.045 0.000 2.383 140 M HA 0.428 4.907 4.480 -0.000 0.000 0.325 140 M C -1.569 174.573 176.300 -0.264 0.000 1.092 140 M CA -0.488 54.833 55.300 0.035 0.000 0.961 140 M CB 2.026 34.670 32.600 0.074 0.000 1.672 140 M HN 0.643 nan 8.290 nan 0.000 0.438 141 H N 4.563 123.361 119.070 -0.453 0.000 2.538 141 H HA 0.737 5.293 4.556 -0.000 0.000 0.353 141 H C -1.536 173.536 175.328 -0.427 0.000 1.109 141 H CA -0.669 54.842 56.048 -0.896 0.000 1.192 141 H CB 1.392 30.246 29.762 -1.514 0.000 1.555 141 H HN 0.958 nan 8.280 nan 0.000 0.518 142 C N 2.919 121.703 119.300 -0.860 0.000 3.288 142 C HA 0.420 4.880 4.460 -0.000 0.000 0.318 142 C C -0.462 174.261 174.990 -0.445 0.000 1.356 142 C CA -0.945 57.657 59.018 -0.694 0.000 1.359 142 C CB 1.019 28.609 27.740 -0.249 0.000 1.688 142 C HN 1.040 nan 8.230 nan 0.000 0.467 143 H N 1.217 120.063 119.070 -0.372 0.000 2.640 143 H HA 0.464 5.020 4.556 -0.000 0.000 0.220 143 H C 0.960 176.175 175.328 -0.188 0.000 1.852 143 H CA 0.076 56.016 56.048 -0.179 0.000 1.275 143 H CB 0.196 29.917 29.762 -0.069 0.000 1.675 143 H HN 0.918 nan 8.280 nan 0.000 0.523 144 A N 1.677 124.306 122.820 -0.318 0.000 2.526 144 A HA -0.037 4.283 4.320 -0.000 0.000 0.267 144 A C 1.554 179.006 177.584 -0.221 0.000 1.095 144 A CA -0.060 51.587 52.037 -0.649 0.000 0.775 144 A CB -0.052 18.430 19.000 -0.864 0.000 1.036 144 A HN 0.618 nan 8.150 nan 0.000 0.510 145 T N 2.734 117.262 114.554 -0.042 0.000 2.607 145 T HA -0.187 4.163 4.350 -0.000 0.000 0.267 145 T C 1.803 176.544 174.700 0.068 0.000 1.049 145 T CA 1.970 64.114 62.100 0.073 0.000 1.162 145 T CB -0.307 68.648 68.868 0.145 0.000 0.863 145 T HN 0.783 nan 8.240 nan 0.000 0.424 146 N N 0.956 119.691 118.700 0.058 0.000 2.142 146 N HA -0.015 4.725 4.740 -0.000 0.000 0.186 146 N C 1.806 177.375 175.510 0.099 0.000 1.023 146 N CA 0.692 53.790 53.050 0.081 0.000 0.852 146 N CB -0.376 38.156 38.487 0.075 0.000 0.998 146 N HN 0.136 nan 8.380 nan 0.000 0.424 147 L N 1.853 123.099 121.223 0.037 0.000 2.042 147 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 147 L C 2.235 179.180 176.870 0.125 0.000 1.076 147 L CA 1.145 56.025 54.840 0.066 0.000 0.749 147 L CB -1.006 41.002 42.059 -0.086 0.000 0.893 147 L HN 0.129 nan 8.230 nan 0.000 0.432 148 I N -1.031 119.605 120.570 0.110 0.000 2.179 148 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 148 I C 2.578 178.928 176.117 0.388 0.000 1.088 148 I CA 1.192 62.620 61.300 0.214 0.000 1.357 148 I CB -0.524 37.602 38.000 0.210 0.000 1.051 148 I HN 0.213 nan 8.210 nan 0.000 0.409 149 A N 0.995 124.002 122.820 0.311 0.000 1.908 149 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 149 A C 2.311 180.130 177.584 0.392 0.000 1.181 149 A CA 1.568 53.801 52.037 0.326 0.000 0.627 149 A CB -0.987 18.112 19.000 0.164 0.000 0.818 149 A HN 0.410 nan 8.150 nan 0.000 0.445 150 L N 0.059 121.469 121.223 0.311 0.000 2.131 150 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 150 L C 2.815 179.895 176.870 0.351 0.000 1.092 150 L CA 1.716 56.720 54.840 0.273 0.000 0.759 150 L CB -0.937 41.254 42.059 0.221 0.000 0.903 150 L HN 0.682 nan 8.230 nan 0.000 0.435 151 T N -3.991 110.802 114.554 0.399 0.000 3.077 151 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 151 T C 1.154 175.949 174.700 0.158 0.000 1.146 151 T CA 0.874 63.106 62.100 0.220 0.000 1.091 151 T CB -0.403 68.379 68.868 -0.143 0.000 0.892 151 T HN 0.315 nan 8.240 nan 0.000 0.533 152 Y N -0.669 119.816 120.300 0.308 0.000 2.458 152 Y HA 0.559 5.108 4.550 -0.000 0.000 0.256 152 Y C 1.905 177.890 175.900 0.142 0.000 1.159 152 Y CA -0.556 57.722 58.100 0.296 0.000 1.261 152 Y CB 0.707 39.278 38.460 0.185 0.000 1.119 152 Y HN 0.179 nan 8.280 nan 0.000 0.524 153 V N -1.220 118.822 119.914 0.215 0.000 3.294 153 V HA 0.178 4.298 4.120 -0.000 0.000 0.255 153 V C 0.209 176.264 176.094 -0.065 0.000 1.528 153 V CA 0.045 62.379 62.300 0.057 0.000 1.086 153 V CB 0.700 32.552 31.823 0.048 0.000 0.906 153 V HN -0.029 nan 8.190 nan 0.000 0.433 154 L N 0.577 121.751 121.223 -0.080 0.000 2.387 154 L HA 0.472 4.812 4.340 -0.000 0.000 0.266 154 L C 0.415 177.259 176.870 -0.044 0.000 1.059 154 L CA -0.305 54.422 54.840 -0.187 0.000 0.801 154 L CB 1.206 42.972 42.059 -0.489 0.000 1.223 154 L HN 0.138 nan 8.230 nan 0.000 0.456 155 E N 1.230 121.399 120.200 -0.051 0.000 2.351 155 E HA -0.020 4.330 4.350 -0.000 0.000 0.266 155 E C -0.395 176.274 176.600 0.115 0.000 1.031 155 E CA -0.045 56.366 56.400 0.020 0.000 0.911 155 E CB 0.289 29.986 29.700 -0.006 0.000 0.986 155 E HN 0.464 nan 8.360 nan 0.000 0.446 156 N N 4.613 123.378 118.700 0.109 0.000 3.027 156 N HA -0.011 4.729 4.740 -0.000 0.000 0.309 156 N C -1.165 174.366 175.510 0.035 0.000 1.222 156 N CA 0.007 53.115 53.050 0.097 0.000 1.187 156 N CB 0.187 38.653 38.487 -0.035 0.000 1.458 156 N HN 0.375 nan 8.380 nan 0.000 0.535 157 D N -0.886 119.565 120.400 0.084 0.000 2.787 157 D HA 0.190 4.830 4.640 -0.000 0.000 0.246 157 D C 0.863 177.167 176.300 0.007 0.000 1.150 157 D CA -0.629 53.382 54.000 0.019 0.000 0.864 157 D CB 1.349 42.160 40.800 0.019 0.000 1.481 157 D HN -0.098 nan 8.370 nan 0.000 0.509 158 T N 2.074 116.590 114.554 -0.062 0.000 2.653 158 T HA -0.222 4.127 4.350 -0.000 0.000 0.268 158 T C 1.814 176.458 174.700 -0.094 0.000 1.035 158 T CA 1.965 63.991 62.100 -0.123 0.000 1.154 158 T CB -0.296 68.483 68.868 -0.148 0.000 0.862 158 T HN 0.584 nan 8.240 nan 0.000 0.441 159 A N 0.850 123.635 122.820 -0.058 0.000 1.873 159 A HA -0.009 4.310 4.320 -0.000 0.000 0.215 159 A C 2.659 180.196 177.584 -0.079 0.000 1.186 159 A CA 1.722 53.714 52.037 -0.075 0.000 0.616 159 A CB -0.967 18.014 19.000 -0.032 0.000 0.823 159 A HN 0.468 nan 8.150 nan 0.000 0.442 160 V N -2.572 117.325 119.914 -0.028 0.000 2.548 160 V HA -0.094 4.026 4.120 -0.000 0.000 0.249 160 V C 2.097 178.170 176.094 -0.035 0.000 1.055 160 V CA 2.022 64.301 62.300 -0.035 0.000 1.065 160 V CB -0.738 31.066 31.823 -0.032 0.000 0.681 160 V HN 0.364 nan 8.190 nan 0.000 0.462 161 F N 2.084 121.959 119.950 -0.126 0.000 2.102 161 F HA -0.069 4.458 4.527 -0.000 0.000 0.298 161 F C 2.608 178.299 175.800 -0.182 0.000 1.105 161 F CA 2.507 60.432 58.000 -0.125 0.000 1.239 161 F CB -0.777 38.142 39.000 -0.134 0.000 0.991 161 F HN 0.171 nan 8.300 nan 0.000 0.474 162 T N -0.235 114.276 114.554 -0.072 0.000 2.684 162 T HA -0.292 4.058 4.350 -0.000 0.000 0.267 162 T C 1.973 176.323 174.700 -0.583 0.000 1.036 162 T CA 1.887 63.753 62.100 -0.390 0.000 1.148 162 T CB -0.351 68.143 68.868 -0.623 0.000 0.863 162 T HN 0.112 nan 8.240 nan 0.000 0.436 163 R N 0.924 121.180 120.500 -0.407 0.000 2.081 163 R HA -0.063 4.277 4.340 -0.000 0.000 0.235 163 R C 2.449 178.743 176.300 -0.010 0.000 1.131 163 R CA 1.335 57.324 56.100 -0.185 0.000 0.960 163 R CB -0.462 29.818 30.300 -0.032 0.000 0.856 163 R HN 0.171 nan 8.270 nan 0.000 0.436 164 Q N 0.547 120.327 119.800 -0.033 0.000 2.061 164 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 164 Q C 2.205 178.248 176.000 0.070 0.000 0.984 164 Q CA 1.747 57.557 55.803 0.012 0.000 0.846 164 Q CB -0.360 28.337 28.738 -0.068 0.000 0.902 164 Q HN 0.433 nan 8.270 nan 0.000 0.421 165 L N -1.349 119.935 121.223 0.101 0.000 2.083 165 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 165 L C 2.202 179.264 176.870 0.321 0.000 1.083 165 L CA 0.846 55.828 54.840 0.238 0.000 0.752 165 L CB -0.506 41.763 42.059 0.351 0.000 0.899 165 L HN 0.302 nan 8.230 nan 0.000 0.433 166 W N 0.882 122.252 121.300 0.117 0.000 2.374 166 W HA -0.140 4.520 4.660 -0.000 0.000 0.288 166 W C 2.476 178.980 176.519 -0.026 0.000 1.218 166 W CA 0.831 58.161 57.345 -0.025 0.000 1.245 166 W CB -0.619 28.823 29.460 -0.029 0.000 1.126 166 W HN 0.276 nan 8.180 nan 0.000 0.545 167 E N -1.255 119.085 120.200 0.233 0.000 2.216 167 E HA -0.038 4.312 4.350 -0.000 0.000 0.192 167 E C 2.336 178.977 176.600 0.069 0.000 0.988 167 E CA 0.915 57.390 56.400 0.125 0.000 0.834 167 E CB -0.546 29.214 29.700 0.100 0.000 0.772 167 E HN 0.177 nan 8.360 nan 0.000 0.479 168 G N 0.087 108.932 108.800 0.075 0.000 2.776 168 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.209 168 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.209 168 G C 0.227 175.149 174.900 0.037 0.000 1.145 168 G CA 0.113 45.234 45.100 0.033 0.000 0.791 168 G HN 0.019 nan 8.290 nan 0.000 0.530 169 S N -1.947 113.778 115.700 0.042 0.000 2.582 169 S HA 0.223 4.693 4.470 -0.000 0.000 0.296 169 S C 0.863 175.450 174.600 -0.022 0.000 1.118 169 S CA -0.490 57.720 58.200 0.017 0.000 0.947 169 S CB 0.895 64.117 63.200 0.037 0.000 1.131 169 S HN 0.089 nan 8.310 nan 0.000 0.453 170 T N 2.565 117.095 114.554 -0.040 0.000 2.649 170 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 170 T C 1.890 176.495 174.700 -0.158 0.000 1.036 170 T CA 2.208 64.259 62.100 -0.081 0.000 1.157 170 T CB -0.328 68.501 68.868 -0.063 0.000 0.861 170 T HN 0.865 nan 8.240 nan 0.000 0.445 171 E N 0.462 120.567 120.200 -0.160 0.000 2.338 171 E HA -0.112 4.238 4.350 -0.000 0.000 0.197 171 E C 2.161 178.576 176.600 -0.308 0.000 1.007 171 E CA 1.043 57.299 56.400 -0.240 0.000 0.849 171 E CB -0.837 28.771 29.700 -0.153 0.000 0.774 171 E HN 0.517 nan 8.360 nan 0.000 0.506 172 C N 1.332 120.455 119.300 -0.296 0.000 2.413 172 C HA -0.131 4.329 4.460 -0.000 0.000 0.276 172 C C 2.501 176.985 174.990 -0.843 0.000 1.248 172 C CA 0.498 59.168 59.018 -0.579 0.000 1.742 172 C CB -1.129 26.399 27.740 -0.354 0.000 2.017 172 C HN 0.549 nan 8.230 nan 0.000 0.481 173 L N 1.214 121.990 121.223 -0.744 0.000 2.042 173 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 173 L C 2.459 178.980 176.870 -0.582 0.000 1.076 173 L CA 2.132 56.359 54.840 -1.021 0.000 0.749 173 L CB -1.134 40.333 42.059 -0.987 0.000 0.893 173 L HN 0.253 nan 8.230 nan 0.000 0.432 174 V N -0.881 118.745 119.914 -0.479 0.000 2.358 174 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 174 V C 2.682 178.643 176.094 -0.222 0.000 1.047 174 V CA 1.402 63.483 62.300 -0.365 0.000 1.035 174 V CB -0.470 31.015 31.823 -0.563 0.000 0.658 174 V HN 0.275 nan 8.190 nan 0.000 0.452 175 V N -0.033 119.742 119.914 -0.233 0.000 2.379 175 V HA -0.068 4.052 4.120 -0.000 0.000 0.245 175 V C 1.121 177.291 176.094 0.125 0.000 1.044 175 V CA 1.627 63.905 62.300 -0.037 0.000 1.036 175 V CB -0.517 31.328 31.823 0.035 0.000 0.664 175 V HN 0.719 nan 8.190 nan 0.000 0.453 176 F N -1.064 118.947 119.950 0.103 0.000 2.584 176 F HA 0.538 5.065 4.527 -0.000 0.000 0.328 176 F C -1.896 174.091 175.800 0.311 0.000 1.407 176 F CA -2.713 55.398 58.000 0.184 0.000 1.145 176 F CB -0.013 39.100 39.000 0.189 0.000 1.440 176 F HN -0.038 nan 8.300 nan 0.000 0.580 177 P HA -0.137 nan 4.420 nan 0.000 0.220 177 P C 0.404 177.956 177.300 0.419 0.000 1.148 177 P CA 1.297 64.510 63.100 0.187 0.000 0.803 177 P CB 0.383 32.100 31.700 0.028 0.000 0.782 178 D N -0.363 120.260 120.400 0.372 0.000 2.349 178 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 178 D C 1.446 178.037 176.300 0.485 0.000 1.029 178 D CA 0.890 55.097 54.000 0.345 0.000 0.879 178 D CB -0.092 40.830 40.800 0.203 0.000 0.906 178 D HN 0.178 nan 8.370 nan 0.000 0.528 179 G N 0.479 109.615 108.800 0.561 0.000 2.741 179 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.222 179 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.222 179 G C -0.417 174.554 174.900 0.118 0.000 1.364 179 G CA -0.233 45.075 45.100 0.346 0.000 0.866 179 G HN 0.549 nan 8.290 nan 0.000 0.555 180 V N 0.338 120.140 119.914 -0.187 0.000 2.487 180 V HA 0.853 4.973 4.120 -0.000 0.000 0.298 180 V C 0.751 176.487 176.094 -0.598 0.000 1.028 180 V CA 0.691 62.770 62.300 -0.367 0.000 0.860 180 V CB 1.307 32.902 31.823 -0.380 0.000 0.991 180 V HN 2.295 nan 8.190 nan 0.000 0.427 181 G N 6.888 115.239 108.800 -0.748 0.000 2.390 181 G HA2 0.575 4.535 3.960 -0.000 0.000 0.270 181 G HA3 0.575 4.535 3.960 -0.000 0.000 0.270 181 G C -0.492 174.189 174.900 -0.364 0.000 1.211 181 G CA -0.614 44.100 45.100 -0.644 0.000 0.842 181 G HN 0.783 nan 8.290 nan 0.000 0.519 182 I N 2.087 122.479 120.570 -0.296 0.000 2.404 182 I HA 0.382 4.552 4.170 -0.000 0.000 0.293 182 I C 0.143 176.151 176.117 -0.183 0.000 0.992 182 I CA -0.677 60.458 61.300 -0.274 0.000 1.149 182 I CB 1.343 39.162 38.000 -0.301 0.000 1.315 182 I HN 0.215 nan 8.210 nan 0.000 0.446 183 L N 6.445 127.567 121.223 -0.169 0.000 2.387 183 L HA 0.499 4.839 4.340 -0.000 0.000 0.266 183 L C -2.003 174.758 176.870 -0.181 0.000 1.059 183 L CA -1.689 53.048 54.840 -0.172 0.000 0.801 183 L CB 1.314 43.238 42.059 -0.225 0.000 1.223 183 L HN 0.362 nan 8.230 nan 0.000 0.456 184 P HA -0.067 nan 4.420 nan 0.000 0.274 184 P C -0.943 176.292 177.300 -0.109 0.000 1.237 184 P CA -0.478 62.566 63.100 -0.093 0.000 0.793 184 P CB 0.387 32.058 31.700 -0.048 0.000 0.977 185 W N 3.306 124.485 121.300 -0.202 0.000 2.257 185 W HA 0.143 4.803 4.660 -0.000 0.000 0.337 185 W C -0.556 175.855 176.519 -0.180 0.000 1.321 185 W CA 0.618 57.859 57.345 -0.174 0.000 1.267 185 W CB 0.029 29.500 29.460 0.020 0.000 1.187 185 W HN 0.229 nan 8.180 nan 0.000 0.565 186 M N 5.402 124.351 119.600 -1.084 0.000 2.593 186 M HA 0.274 4.754 4.480 -0.000 0.000 0.290 186 M C -0.775 174.562 176.300 -1.603 0.000 1.244 186 M CA -1.407 53.289 55.300 -1.005 0.000 0.857 186 M CB 1.567 33.752 32.600 -0.691 0.000 1.738 186 M HN -0.067 nan 8.290 nan 0.000 0.461 187 V N 3.985 123.344 119.914 -0.925 0.000 2.485 187 V HA 0.138 4.258 4.120 -0.000 0.000 0.287 187 V C -1.835 173.951 176.094 -0.513 0.000 1.022 187 V CA -0.711 61.231 62.300 -0.597 0.000 1.067 187 V CB -0.055 31.669 31.823 -0.164 0.000 0.967 187 V HN 0.597 nan 8.190 nan 0.000 0.479 188 P HA 0.287 nan 4.420 nan 0.000 0.276 188 P C 0.629 177.880 177.300 -0.082 0.000 1.244 188 P CA 0.526 63.480 63.100 -0.244 0.000 0.801 188 P CB 1.101 32.860 31.700 0.099 0.000 1.006 189 G N -0.261 108.529 108.800 -0.017 0.000 2.136 189 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 189 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 189 G C 0.226 175.113 174.900 -0.022 0.000 0.989 189 G CA 0.428 45.548 45.100 0.032 0.000 0.682 189 G HN 0.938 nan 8.290 nan 0.000 0.522 190 T N -3.623 110.881 114.554 -0.084 0.000 2.938 190 T HA 0.643 4.993 4.350 -0.000 0.000 0.285 190 T C 0.708 175.358 174.700 -0.084 0.000 1.028 190 T CA 0.320 62.368 62.100 -0.086 0.000 1.005 190 T CB 1.889 70.682 68.868 -0.126 0.000 1.157 190 T HN -0.122 nan 8.240 nan 0.000 0.550 191 D N 0.034 120.394 120.400 -0.067 0.000 2.183 191 D HA 0.013 4.653 4.640 -0.000 0.000 0.203 191 D C 1.745 177.991 176.300 -0.090 0.000 0.969 191 D CA 0.886 54.850 54.000 -0.059 0.000 0.842 191 D CB 0.080 40.858 40.800 -0.037 0.000 0.957 191 D HN 0.670 nan 8.370 nan 0.000 0.484 192 E N 0.517 120.648 120.200 -0.115 0.000 2.047 192 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 192 E C 1.999 178.476 176.600 -0.205 0.000 0.987 192 E CA 0.429 56.745 56.400 -0.140 0.000 0.799 192 E CB -0.188 29.430 29.700 -0.136 0.000 0.752 192 E HN 0.301 nan 8.360 nan 0.000 0.449 193 I N 0.438 120.835 120.570 -0.288 0.000 2.493 193 I HA -0.135 4.035 4.170 -0.000 0.000 0.254 193 I C 1.986 177.922 176.117 -0.302 0.000 1.160 193 I CA 1.119 62.154 61.300 -0.441 0.000 1.445 193 I CB -0.234 37.325 38.000 -0.734 0.000 1.086 193 I HN 0.198 nan 8.210 nan 0.000 0.433 194 G N -0.119 108.571 108.800 -0.183 0.000 2.459 194 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.217 194 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.217 194 G C 1.464 176.299 174.900 -0.108 0.000 1.183 194 G CA 0.772 45.804 45.100 -0.113 0.000 0.776 194 G HN 0.351 nan 8.290 nan 0.000 0.552 195 Q N 0.161 119.903 119.800 -0.096 0.000 2.061 195 Q HA 0.012 4.352 4.340 -0.000 0.000 0.204 195 Q C 2.886 178.830 176.000 -0.094 0.000 0.984 195 Q CA 2.006 57.763 55.803 -0.077 0.000 0.846 195 Q CB -0.435 28.262 28.738 -0.068 0.000 0.902 195 Q HN 0.446 nan 8.270 nan 0.000 0.421 196 A N -0.755 121.985 122.820 -0.133 0.000 1.933 196 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 196 A C 2.232 179.746 177.584 -0.117 0.000 1.175 196 A CA 1.952 53.909 52.037 -0.134 0.000 0.628 196 A CB -0.931 17.954 19.000 -0.191 0.000 0.814 196 A HN 0.435 nan 8.150 nan 0.000 0.444 197 T N 0.261 114.732 114.554 -0.138 0.000 2.737 197 T HA 0.001 4.351 4.350 -0.000 0.000 0.265 197 T C 2.255 176.879 174.700 -0.127 0.000 1.038 197 T CA 1.552 63.569 62.100 -0.139 0.000 1.144 197 T CB -0.477 68.242 68.868 -0.250 0.000 0.866 197 T HN 0.597 nan 8.240 nan 0.000 0.434 198 A N 1.237 123.992 122.820 -0.108 0.000 1.940 198 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 198 A C 2.333 179.893 177.584 -0.041 0.000 1.176 198 A CA 1.410 53.408 52.037 -0.064 0.000 0.631 198 A CB -0.622 18.356 19.000 -0.037 0.000 0.814 198 A HN 0.413 nan 8.150 nan 0.000 0.446 199 Q N -0.760 119.014 119.800 -0.043 0.000 2.050 199 Q HA -0.172 4.167 4.340 -0.000 0.000 0.202 199 Q C 1.925 177.915 176.000 -0.016 0.000 0.980 199 Q CA 1.490 57.275 55.803 -0.030 0.000 0.840 199 Q CB -0.185 28.530 28.738 -0.038 0.000 0.898 199 Q HN 0.654 nan 8.270 nan 0.000 0.424 200 E N -0.021 120.175 120.200 -0.008 0.000 2.153 200 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 200 E C 1.831 178.476 176.600 0.075 0.000 0.988 200 E CA 0.635 57.073 56.400 0.063 0.000 0.811 200 E CB -0.054 29.672 29.700 0.042 0.000 0.746 200 E HN 0.345 nan 8.360 nan 0.000 0.466 201 M N 0.549 120.154 119.600 0.008 0.000 2.539 201 M HA -0.122 4.357 4.480 -0.000 0.000 0.261 201 M C 1.734 178.024 176.300 -0.016 0.000 1.069 201 M CA 1.161 56.461 55.300 -0.000 0.000 1.081 201 M CB -0.595 31.990 32.600 -0.025 0.000 1.412 201 M HN 0.117 nan 8.290 nan 0.000 0.482 202 Q N -0.378 119.402 119.800 -0.033 0.000 2.297 202 Q HA -0.103 4.237 4.340 -0.000 0.000 0.204 202 Q C 1.340 177.280 176.000 -0.099 0.000 0.962 202 Q CA 0.946 56.722 55.803 -0.046 0.000 0.879 202 Q CB 0.141 28.855 28.738 -0.040 0.000 0.947 202 Q HN 0.479 nan 8.270 nan 0.000 0.462 203 K N -1.036 119.245 120.400 -0.197 0.000 2.412 203 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 203 K C -0.485 175.756 176.600 -0.598 0.000 1.102 203 K CA 0.111 56.149 56.287 -0.416 0.000 1.027 203 K CB 0.883 33.033 32.500 -0.584 0.000 0.931 203 K HN 0.148 nan 8.250 nan 0.000 0.557 204 H N -1.665 117.411 119.070 0.011 0.000 2.928 204 H HA 0.151 4.707 4.556 -0.000 0.000 0.371 204 H C 0.269 175.600 175.328 0.006 0.000 1.186 204 H CA -0.720 55.339 56.048 0.017 0.000 1.134 204 H CB 1.955 31.709 29.762 -0.014 0.000 1.824 204 H HN -0.071 nan 8.280 nan 0.000 0.554 205 S N 0.780 116.567 115.700 0.146 0.000 2.540 205 S HA 0.198 4.668 4.470 -0.000 0.000 0.218 205 S C -0.050 174.559 174.600 0.014 0.000 0.977 205 S CA -0.027 58.217 58.200 0.073 0.000 0.918 205 S CB 0.320 63.573 63.200 0.088 0.000 0.806 205 S HN 0.193 nan 8.310 nan 0.000 0.496 206 L N 2.136 123.346 121.223 -0.021 0.000 2.385 206 L HA 0.682 5.022 4.340 -0.000 0.000 0.273 206 L C -1.047 175.733 176.870 -0.151 0.000 0.990 206 L CA -0.940 53.817 54.840 -0.138 0.000 0.821 206 L CB 1.945 43.830 42.059 -0.291 0.000 1.279 206 L HN 0.081 nan 8.230 nan 0.000 0.412 207 V N 4.983 124.803 119.914 -0.157 0.000 2.638 207 V HA 0.524 4.644 4.120 -0.000 0.000 0.306 207 V C -0.202 175.768 176.094 -0.206 0.000 1.052 207 V CA -0.696 61.501 62.300 -0.171 0.000 0.885 207 V CB 2.261 34.010 31.823 -0.123 0.000 0.999 207 V HN 0.510 nan 8.190 nan 0.000 0.424 208 L N 3.296 124.377 121.223 -0.235 0.000 2.322 208 L HA 0.532 4.872 4.340 -0.000 0.000 0.279 208 L C -1.218 175.653 176.870 0.001 0.000 1.036 208 L CA -0.380 54.317 54.840 -0.237 0.000 0.807 208 L CB 1.769 43.547 42.059 -0.469 0.000 1.226 208 L HN 0.590 nan 8.230 nan 0.000 0.433 209 W N 3.402 124.542 121.300 -0.266 0.000 2.338 209 W HA 0.398 5.058 4.660 -0.000 0.000 0.315 209 W C -2.216 174.147 176.519 -0.261 0.000 1.005 209 W CA -3.147 54.029 57.345 -0.283 0.000 1.380 209 W CB 0.401 29.676 29.460 -0.309 0.000 1.235 209 W HN 0.149 nan 8.180 nan 0.000 0.409 210 P HA -0.070 nan 4.420 nan 0.000 0.264 210 P C 0.075 177.108 177.300 -0.446 0.000 1.179 210 P CA 0.730 63.453 63.100 -0.627 0.000 0.763 210 P CB 0.123 31.176 31.700 -1.079 0.000 0.806 211 F N -1.745 118.177 119.950 -0.047 0.000 3.048 211 F HA -0.320 4.207 4.527 -0.000 0.000 0.287 211 F C 1.093 177.041 175.800 0.247 0.000 0.796 211 F CA 0.961 58.982 58.000 0.035 0.000 1.111 211 F CB -2.133 36.880 39.000 0.023 0.000 1.320 211 F HN 0.613 nan 8.300 nan 0.000 0.430 212 H N -1.538 117.645 119.070 0.189 0.000 1.997 212 H HA 0.568 5.124 4.556 -0.000 0.000 0.148 212 H C 1.250 176.580 175.328 0.003 0.000 1.058 212 H CA 0.401 56.525 56.048 0.126 0.000 1.092 212 H CB 1.318 31.237 29.762 0.263 0.000 0.873 212 H HN 0.211 nan 8.280 nan 0.000 0.301 213 G N 0.736 109.698 108.800 0.270 0.000 2.356 213 G HA2 0.335 4.295 3.960 -0.000 0.000 0.281 213 G HA3 0.335 4.295 3.960 -0.000 0.000 0.281 213 G C -1.972 172.890 174.900 -0.062 0.000 1.246 213 G CA 0.056 45.219 45.100 0.104 0.000 0.889 213 G HN 0.378 nan 8.290 nan 0.000 0.486 214 V N -0.661 119.156 119.914 -0.161 0.000 3.074 214 V HA 0.921 5.041 4.120 -0.000 0.000 0.314 214 V C -1.594 174.347 176.094 -0.255 0.000 1.117 214 V CA -0.995 61.163 62.300 -0.238 0.000 1.014 214 V CB 1.941 33.578 31.823 -0.310 0.000 1.057 214 V HN 0.687 nan 8.190 nan 0.000 0.438 215 F N 2.213 121.910 119.950 -0.421 0.000 2.540 215 F HA 0.866 5.393 4.527 -0.000 0.000 0.317 215 F C 0.551 176.184 175.800 -0.278 0.000 1.104 215 F CA -0.091 57.677 58.000 -0.388 0.000 0.913 215 F CB 2.394 41.078 39.000 -0.526 0.000 1.170 215 F HN 0.694 nan 8.300 nan 0.000 0.450 216 G N 0.672 109.418 108.800 -0.090 0.000 2.574 216 G HA2 0.567 4.527 3.960 -0.000 0.000 0.299 216 G HA3 0.567 4.527 3.960 -0.000 0.000 0.299 216 G C -1.746 173.143 174.900 -0.018 0.000 1.298 216 G CA -0.805 44.257 45.100 -0.063 0.000 0.952 216 G HN 0.600 nan 8.290 nan 0.000 0.477 217 S N -1.208 114.495 115.700 0.004 0.000 2.548 217 S HA 0.921 5.391 4.470 -0.000 0.000 0.286 217 S C -0.024 174.610 174.600 0.058 0.000 1.098 217 S CA 0.179 58.391 58.200 0.021 0.000 0.930 217 S CB 1.668 64.872 63.200 0.006 0.000 1.070 217 S HN 1.800 nan 8.310 nan 0.000 0.480 218 G N 2.456 111.307 108.800 0.084 0.000 2.506 218 G HA2 0.506 4.466 3.960 -0.000 0.000 0.292 218 G HA3 0.506 4.466 3.960 -0.000 0.000 0.292 218 G C -2.880 172.090 174.900 0.115 0.000 1.425 218 G CA -0.856 44.303 45.100 0.099 0.000 0.788 218 G HN 0.405 nan 8.290 nan 0.000 0.490 219 P HA 0.074 nan 4.420 nan 0.000 0.219 219 P C 0.970 178.340 177.300 0.117 0.000 1.150 219 P CA 1.627 64.787 63.100 0.100 0.000 0.814 219 P CB 0.179 31.924 31.700 0.075 0.000 0.787 220 T N -4.949 109.680 114.554 0.125 0.000 2.865 220 T HA 0.364 4.714 4.350 -0.000 0.000 0.294 220 T C 0.750 175.555 174.700 0.175 0.000 1.119 220 T CA -0.825 61.361 62.100 0.144 0.000 1.007 220 T CB 0.747 69.676 68.868 0.102 0.000 1.225 220 T HN -0.309 nan 8.240 nan 0.000 0.515 221 L N 0.978 122.322 121.223 0.201 0.000 2.012 221 L HA -0.008 4.332 4.340 -0.000 0.000 0.210 221 L C 2.202 179.196 176.870 0.207 0.000 1.073 221 L CA 1.907 56.873 54.840 0.209 0.000 0.748 221 L CB -1.409 40.773 42.059 0.205 0.000 0.891 221 L HN 0.766 nan 8.230 nan 0.000 0.431 222 D N -0.633 119.862 120.400 0.159 0.000 2.117 222 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 222 D C 2.105 178.525 176.300 0.200 0.000 0.987 222 D CA 1.025 55.116 54.000 0.152 0.000 0.829 222 D CB 0.084 40.938 40.800 0.089 0.000 0.961 222 D HN 0.431 nan 8.370 nan 0.000 0.460 223 E N 0.124 120.421 120.200 0.163 0.000 2.107 223 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 223 E C 2.059 178.761 176.600 0.171 0.000 0.982 223 E CA 0.873 57.365 56.400 0.154 0.000 0.809 223 E CB -0.369 29.402 29.700 0.120 0.000 0.756 223 E HN 0.277 nan 8.360 nan 0.000 0.459 224 T N 1.476 116.138 114.554 0.180 0.000 2.737 224 T HA -0.123 4.227 4.350 -0.000 0.000 0.265 224 T C 1.632 176.441 174.700 0.182 0.000 1.038 224 T CA 0.957 63.151 62.100 0.155 0.000 1.144 224 T CB -0.505 68.456 68.868 0.154 0.000 0.866 224 T HN 0.144 nan 8.240 nan 0.000 0.434 225 F N 2.068 122.092 119.950 0.123 0.000 2.095 225 F HA -0.048 4.478 4.527 -0.000 0.000 0.298 225 F C 2.451 178.353 175.800 0.171 0.000 1.104 225 F CA 1.490 59.590 58.000 0.167 0.000 1.232 225 F CB -0.660 38.438 39.000 0.164 0.000 0.987 225 F HN 0.200 nan 8.300 nan 0.000 0.475 226 G N 0.280 109.318 108.800 0.397 0.000 2.432 226 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.219 226 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.219 226 G C 1.521 176.520 174.900 0.165 0.000 1.135 226 G CA 0.953 46.227 45.100 0.290 0.000 0.767 226 G HN 0.441 nan 8.290 nan 0.000 0.550 227 L N 0.635 121.933 121.223 0.125 0.000 2.027 227 L HA 0.102 4.442 4.340 -0.000 0.000 0.206 227 L C 2.638 179.505 176.870 -0.005 0.000 1.074 227 L CA 1.424 56.322 54.840 0.097 0.000 0.745 227 L CB -0.424 41.683 42.059 0.079 0.000 0.898 227 L HN 0.243 nan 8.230 nan 0.000 0.433 228 I N -0.294 120.212 120.570 -0.106 0.000 2.226 228 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 228 I C 2.174 178.138 176.117 -0.256 0.000 1.100 228 I CA 1.542 62.680 61.300 -0.271 0.000 1.374 228 I CB -0.489 37.269 38.000 -0.403 0.000 1.057 228 I HN 0.347 nan 8.210 nan 0.000 0.413 229 D N 0.545 120.875 120.400 -0.116 0.000 2.149 229 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 229 D C 2.104 178.470 176.300 0.110 0.000 0.990 229 D CA 1.516 55.578 54.000 0.103 0.000 0.839 229 D CB 0.038 40.985 40.800 0.245 0.000 0.948 229 D HN 0.194 nan 8.370 nan 0.000 0.460 230 T N -0.261 114.367 114.554 0.123 0.000 2.674 230 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 230 T C 1.962 176.788 174.700 0.211 0.000 1.039 230 T CA 1.735 63.946 62.100 0.185 0.000 1.150 230 T CB -0.554 68.466 68.868 0.253 0.000 0.864 230 T HN 0.238 nan 8.240 nan 0.000 0.427 231 A N 1.436 124.342 122.820 0.142 0.000 1.908 231 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 231 A C 2.194 179.777 177.584 -0.002 0.000 1.181 231 A CA 2.057 54.111 52.037 0.029 0.000 0.627 231 A CB -0.591 18.203 19.000 -0.342 0.000 0.818 231 A HN 0.509 nan 8.150 nan 0.000 0.445 232 E N 0.038 120.188 120.200 -0.082 0.000 2.208 232 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 232 E C 1.867 178.500 176.600 0.056 0.000 0.988 232 E CA 1.546 57.900 56.400 -0.078 0.000 0.828 232 E CB -0.108 29.435 29.700 -0.262 0.000 0.763 232 E HN 0.435 nan 8.360 nan 0.000 0.478 233 K N 0.020 120.480 120.400 0.100 0.000 2.057 233 K HA 0.015 4.335 4.320 -0.000 0.000 0.206 233 K C 2.182 178.833 176.600 0.086 0.000 1.050 233 K CA 1.632 57.985 56.287 0.110 0.000 0.935 233 K CB -0.929 31.642 32.500 0.117 0.000 0.715 233 K HN 0.085 nan 8.250 nan 0.000 0.439 234 S N -0.381 115.383 115.700 0.106 0.000 2.368 234 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 234 S C 1.939 176.579 174.600 0.067 0.000 1.030 234 S CA 1.384 59.645 58.200 0.101 0.000 0.999 234 S CB -0.595 62.712 63.200 0.179 0.000 0.844 234 S HN 0.470 nan 8.310 nan 0.000 0.459 235 A N 0.910 123.776 122.820 0.076 0.000 1.902 235 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 235 A C 2.157 179.767 177.584 0.044 0.000 1.181 235 A CA 1.921 53.998 52.037 0.067 0.000 0.623 235 A CB -1.024 18.024 19.000 0.080 0.000 0.818 235 A HN 0.732 nan 8.150 nan 0.000 0.443 236 Q N -0.192 119.639 119.800 0.051 0.000 2.061 236 Q HA -0.160 4.179 4.340 -0.000 0.000 0.204 236 Q C 1.981 177.987 176.000 0.009 0.000 0.984 236 Q CA 2.232 58.062 55.803 0.046 0.000 0.846 236 Q CB -0.276 28.503 28.738 0.069 0.000 0.902 236 Q HN 0.415 nan 8.270 nan 0.000 0.421 237 V N 1.200 121.112 119.914 -0.003 0.000 2.287 237 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 237 V C 2.404 178.425 176.094 -0.122 0.000 1.053 237 V CA 1.808 64.083 62.300 -0.042 0.000 1.027 237 V CB -0.637 31.169 31.823 -0.029 0.000 0.646 237 V HN 0.401 nan 8.190 nan 0.000 0.447 238 L N -0.355 120.773 121.223 -0.158 0.000 2.042 238 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 238 L C 2.482 179.127 176.870 -0.375 0.000 1.076 238 L CA 1.229 55.830 54.840 -0.399 0.000 0.749 238 L CB -0.841 41.036 42.059 -0.303 0.000 0.893 238 L HN 0.198 nan 8.230 nan 0.000 0.432 239 V N -0.086 119.776 119.914 -0.088 0.000 2.407 239 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 239 V C 2.487 178.575 176.094 -0.010 0.000 1.055 239 V CA 1.776 64.091 62.300 0.025 0.000 1.049 239 V CB -0.558 31.306 31.823 0.069 0.000 0.662 239 V HN 0.427 nan 8.190 nan 0.000 0.455 240 K N -0.350 120.021 120.400 -0.049 0.000 2.025 240 K HA -0.099 4.221 4.320 -0.000 0.000 0.207 240 K C 2.076 178.639 176.600 -0.061 0.000 1.049 240 K CA 1.305 57.571 56.287 -0.035 0.000 0.933 240 K CB -0.414 32.069 32.500 -0.029 0.000 0.714 240 K HN 0.304 nan 8.250 nan 0.000 0.438 241 V N 0.852 120.675 119.914 -0.151 0.000 2.287 241 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 241 V C 1.950 177.992 176.094 -0.088 0.000 1.053 241 V CA 1.750 63.950 62.300 -0.167 0.000 1.027 241 V CB -0.668 30.987 31.823 -0.281 0.000 0.646 241 V HN 0.313 nan 8.190 nan 0.000 0.447 242 Y N 0.218 120.518 120.300 0.000 0.000 2.224 242 Y HA -0.184 4.366 4.550 -0.000 0.000 0.289 242 Y C 2.759 178.659 175.900 0.001 0.000 1.146 242 Y CA 0.992 59.090 58.100 -0.003 0.000 1.182 242 Y CB -0.301 38.155 38.460 -0.007 0.000 0.983 242 Y HN 0.196 nan 8.280 nan 0.000 0.524 243 S N -0.132 115.647 115.700 0.131 0.000 2.474 243 S HA -0.098 4.372 4.470 -0.000 0.000 0.235 243 S C 1.496 176.127 174.600 0.052 0.000 0.997 243 S CA 0.919 59.164 58.200 0.076 0.000 0.949 243 S CB -0.200 63.030 63.200 0.050 0.000 0.766 243 S HN 0.438 nan 8.310 nan 0.000 0.517 244 M N 0.292 119.918 119.600 0.043 0.000 2.431 244 M HA 0.212 4.692 4.480 -0.000 0.000 0.237 244 M C 1.384 177.708 176.300 0.040 0.000 1.130 244 M CA 0.242 55.560 55.300 0.029 0.000 1.002 244 M CB 0.555 33.161 32.600 0.011 0.000 1.524 244 M HN 0.471 nan 8.290 nan 0.000 0.482 245 G N 0.162 109.000 108.800 0.064 0.000 2.201 245 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.212 245 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.212 245 G C 0.359 175.313 174.900 0.089 0.000 0.994 245 G CA -0.330 44.807 45.100 0.062 0.000 0.644 245 G HN 0.889 nan 8.290 nan 0.000 0.508 246 G N -0.823 108.052 108.800 0.125 0.000 2.555 246 G HA2 0.288 4.248 3.960 -0.000 0.000 0.686 246 G HA3 0.288 4.248 3.960 -0.000 0.000 0.686 246 G C -0.103 174.854 174.900 0.095 0.000 1.275 246 G CA -0.123 45.086 45.100 0.182 0.000 0.871 246 G HN 1.015 nan 8.290 nan 0.000 0.603 247 M N 1.022 120.682 119.600 0.101 0.000 2.269 247 M HA 0.183 4.663 4.480 -0.000 0.000 0.350 247 M C 1.627 177.952 176.300 0.041 0.000 1.429 247 M CA 0.641 55.969 55.300 0.047 0.000 1.063 247 M CB 0.849 33.482 32.600 0.054 0.000 1.841 247 M HN 0.714 nan 8.290 nan 0.000 0.455 248 K N 2.898 123.313 120.400 0.025 0.000 2.354 248 K HA 0.076 4.395 4.320 -0.000 0.000 0.194 248 K C 0.069 176.680 176.600 0.019 0.000 1.045 248 K CA 0.451 56.751 56.287 0.022 0.000 1.026 248 K CB 0.706 33.217 32.500 0.018 0.000 0.866 248 K HN 0.736 nan 8.250 nan 0.000 0.530 249 Q N -0.095 119.715 119.800 0.017 0.000 2.534 249 Q HA 0.376 4.716 4.340 -0.000 0.000 0.290 249 Q C -1.250 174.760 176.000 0.016 0.000 0.991 249 Q CA -0.740 55.073 55.803 0.017 0.000 0.783 249 Q CB 1.899 30.645 28.738 0.013 0.000 1.470 249 Q HN 0.012 nan 8.270 nan 0.000 0.406 250 T N -0.685 113.881 114.554 0.020 0.000 2.677 250 T HA 0.490 4.840 4.350 -0.000 0.000 0.305 250 T C -1.149 173.567 174.700 0.027 0.000 1.569 250 T CA -0.702 61.412 62.100 0.023 0.000 0.984 250 T CB 0.992 69.880 68.868 0.032 0.000 1.629 250 T HN 0.553 nan 8.240 nan 0.000 0.494 251 I N 3.592 124.182 120.570 0.032 0.000 2.517 251 I HA 0.252 4.422 4.170 -0.000 0.000 0.285 251 I C 1.207 177.351 176.117 0.045 0.000 1.106 251 I CA -0.182 61.137 61.300 0.032 0.000 1.402 251 I CB 0.943 38.962 38.000 0.032 0.000 1.399 251 I HN 0.670 nan 8.210 nan 0.000 0.535 252 S N 6.612 122.334 115.700 0.036 0.000 2.669 252 S HA 0.297 4.767 4.470 -0.000 0.000 0.270 252 S C 1.178 175.807 174.600 0.048 0.000 1.225 252 S CA -0.693 57.532 58.200 0.042 0.000 0.991 252 S CB 1.675 64.894 63.200 0.030 0.000 0.987 252 S HN 0.715 nan 8.310 nan 0.000 0.552 253 R N 0.510 121.043 120.500 0.056 0.000 2.091 253 R HA -0.173 4.166 4.340 -0.000 0.000 0.238 253 R C 2.212 178.535 176.300 0.037 0.000 1.136 253 R CA 2.039 58.176 56.100 0.062 0.000 0.959 253 R CB -0.630 29.708 30.300 0.064 0.000 0.856 253 R HN 0.955 nan 8.270 nan 0.000 0.437 254 E N 0.327 120.543 120.200 0.027 0.000 2.058 254 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 254 E C 1.673 178.277 176.600 0.007 0.000 0.997 254 E CA 1.624 58.033 56.400 0.016 0.000 0.801 254 E CB 0.061 29.770 29.700 0.015 0.000 0.746 254 E HN 0.463 nan 8.360 nan 0.000 0.450 255 E N 0.332 120.536 120.200 0.008 0.000 2.077 255 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 255 E C 2.301 178.889 176.600 -0.021 0.000 0.989 255 E CA 1.002 57.401 56.400 -0.001 0.000 0.800 255 E CB -0.071 29.631 29.700 0.004 0.000 0.746 255 E HN 0.303 nan 8.360 nan 0.000 0.452 256 L N 0.623 121.830 121.223 -0.027 0.000 2.042 256 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 256 L C 2.410 179.220 176.870 -0.101 0.000 1.076 256 L CA 1.034 55.821 54.840 -0.089 0.000 0.749 256 L CB -0.387 41.634 42.059 -0.064 0.000 0.893 256 L HN 0.170 nan 8.230 nan 0.000 0.432 257 I N -0.276 120.266 120.570 -0.046 0.000 2.226 257 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 257 I C 2.790 178.890 176.117 -0.029 0.000 1.100 257 I CA 1.192 62.471 61.300 -0.035 0.000 1.374 257 I CB -0.466 37.529 38.000 -0.007 0.000 1.057 257 I HN 0.188 nan 8.210 nan 0.000 0.413 258 A N 0.551 123.361 122.820 -0.017 0.000 1.933 258 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 258 A C 2.263 179.851 177.584 0.006 0.000 1.175 258 A CA 1.577 53.609 52.037 -0.008 0.000 0.628 258 A CB -0.820 18.178 19.000 -0.003 0.000 0.814 258 A HN 0.385 nan 8.150 nan 0.000 0.444 259 L N 0.044 121.270 121.223 0.006 0.000 2.017 259 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 259 L C 2.441 179.359 176.870 0.080 0.000 1.073 259 L CA 2.342 57.216 54.840 0.056 0.000 0.745 259 L CB -0.971 41.061 42.059 -0.044 0.000 0.894 259 L HN 0.311 nan 8.230 nan 0.000 0.432 260 G N -1.090 107.690 108.800 -0.034 0.000 2.418 260 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 260 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 260 G C 1.716 176.623 174.900 0.012 0.000 1.158 260 G CA 0.748 45.824 45.100 -0.040 0.000 0.771 260 G HN 0.355 nan 8.290 nan 0.000 0.545 261 K N -0.028 120.371 120.400 -0.003 0.000 2.002 261 K HA -0.091 4.229 4.320 -0.000 0.000 0.209 261 K C 2.606 179.183 176.600 -0.038 0.000 1.048 261 K CA 1.296 57.574 56.287 -0.016 0.000 0.930 261 K CB -0.118 32.368 32.500 -0.023 0.000 0.714 261 K HN 0.171 nan 8.250 nan 0.000 0.438 262 R N 0.383 120.853 120.500 -0.050 0.000 2.152 262 R HA -0.087 4.253 4.340 -0.000 0.000 0.232 262 R C 1.251 177.326 176.300 -0.376 0.000 1.117 262 R CA 1.417 57.385 56.100 -0.220 0.000 0.981 262 R CB -0.201 29.932 30.300 -0.278 0.000 0.870 262 R HN 0.068 nan 8.270 nan 0.000 0.451 263 F N -0.075 119.840 119.950 -0.058 0.000 2.660 263 F HA 0.369 4.896 4.527 -0.000 0.000 0.302 263 F C 1.215 176.988 175.800 -0.046 0.000 1.103 263 F CA 0.288 58.256 58.000 -0.054 0.000 1.340 263 F CB 0.604 39.563 39.000 -0.068 0.000 1.048 263 F HN 0.231 nan 8.300 nan 0.000 0.551 264 G N 1.635 110.465 108.800 0.050 0.000 2.338 264 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.296 264 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.296 264 G C -0.455 174.470 174.900 0.040 0.000 1.040 264 G CA 0.252 45.368 45.100 0.026 0.000 1.004 264 G HN 0.248 nan 8.290 nan 0.000 0.509 265 V N -0.091 119.845 119.914 0.036 0.000 2.735 265 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 265 V C 0.409 176.500 176.094 -0.004 0.000 1.061 265 V CA 0.081 62.391 62.300 0.017 0.000 0.913 265 V CB 2.407 34.236 31.823 0.010 0.000 1.005 265 V HN 0.848 nan 8.190 nan 0.000 0.428 266 T N 5.884 120.444 114.554 0.010 0.000 2.801 266 T HA 0.561 4.911 4.350 -0.000 0.000 0.306 266 T C -2.580 172.143 174.700 0.038 0.000 1.020 266 T CA -1.719 60.391 62.100 0.017 0.000 0.948 266 T CB 1.195 70.080 68.868 0.028 0.000 0.962 266 T HN 0.447 nan 8.240 nan 0.000 0.465 267 P HA 0.163 nan 4.420 nan 0.000 0.268 267 P C -0.018 177.445 177.300 0.272 0.000 1.205 267 P CA -0.753 62.378 63.100 0.052 0.000 0.771 267 P CB 0.314 31.926 31.700 -0.147 0.000 0.858 268 L N 2.861 124.377 121.223 0.488 0.000 2.700 268 L HA -0.012 4.328 4.340 -0.000 0.000 0.276 268 L C 1.497 178.547 176.870 0.299 0.000 1.200 268 L CA 0.513 55.568 54.840 0.359 0.000 0.951 268 L CB -0.530 41.732 42.059 0.338 0.000 1.226 268 L HN 0.569 nan 8.230 nan 0.000 0.489 269 A N 3.384 126.314 122.820 0.183 0.000 1.892 269 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 269 A C 2.196 179.853 177.584 0.123 0.000 1.188 269 A CA 2.165 54.287 52.037 0.142 0.000 0.631 269 A CB -0.989 18.068 19.000 0.095 0.000 0.822 269 A HN 0.990 nan 8.150 nan 0.000 0.447 270 S N 0.388 116.144 115.700 0.094 0.000 2.370 270 S HA -0.076 4.394 4.470 -0.000 0.000 0.226 270 S C 2.067 176.696 174.600 0.049 0.000 1.033 270 S CA 1.522 59.758 58.200 0.060 0.000 1.011 270 S CB -0.795 62.429 63.200 0.041 0.000 0.852 270 S HN 0.986 nan 8.310 nan 0.000 0.457 271 A N 1.353 124.190 122.820 0.029 0.000 1.968 271 A HA 0.283 4.603 4.320 -0.000 0.000 0.217 271 A C 2.241 179.910 177.584 0.143 0.000 1.169 271 A CA 0.827 52.833 52.037 -0.052 0.000 0.638 271 A CB -0.621 18.106 19.000 -0.455 0.000 0.812 271 A HN 0.501 nan 8.150 nan 0.000 0.446 272 L N -0.889 120.508 121.223 0.290 0.000 2.156 272 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 272 L C 2.983 179.944 176.870 0.153 0.000 1.095 272 L CA 1.102 56.113 54.840 0.285 0.000 0.770 272 L CB -0.503 41.703 42.059 0.244 0.000 0.914 272 L HN 0.468 nan 8.230 nan 0.000 0.439 273 A N -0.079 122.809 122.820 0.114 0.000 1.972 273 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 273 A C 1.263 178.886 177.584 0.065 0.000 1.169 273 A CA 0.702 52.785 52.037 0.076 0.000 0.635 273 A CB -0.411 18.625 19.000 0.059 0.000 0.810 273 A HN 0.217 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.261 121.223 0.064 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.869 54.840 0.048 0.000 0.813 274 L CB 0.000 42.081 42.059 0.037 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502