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_K 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 -0.003 0.000 1.140 1 M CA 0.000 55.280 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 2.955 122.760 119.800 0.008 0.000 2.330 2 Q HA 0.113 4.453 4.340 -0.000 0.000 0.279 2 Q C -0.609 175.457 176.000 0.109 0.000 1.024 2 Q CA 0.123 55.957 55.803 0.052 0.000 0.900 2 Q CB 0.569 29.350 28.738 0.071 0.000 1.221 2 Q HN 0.758 nan 8.270 nan 0.000 0.396 3 N N 3.793 122.525 118.700 0.052 0.000 2.492 3 N HA -0.068 4.671 4.740 -0.000 0.000 0.260 3 N C 0.954 176.401 175.510 -0.105 0.000 1.215 3 N CA 0.182 53.239 53.050 0.013 0.000 0.923 3 N CB 0.585 39.068 38.487 -0.007 0.000 1.092 3 N HN 0.834 nan 8.380 nan 0.000 0.448 4 I N 2.607 123.016 120.570 -0.269 0.000 2.530 4 I HA -0.294 3.876 4.170 -0.000 0.000 0.257 4 I C 1.977 177.583 176.117 -0.852 0.000 1.179 4 I CA 1.387 62.158 61.300 -0.883 0.000 1.440 4 I CB -0.104 37.324 38.000 -0.955 0.000 1.087 4 I HN 0.726 nan 8.210 nan 0.000 0.440 5 T N -1.916 112.354 114.554 -0.473 0.000 2.977 5 T HA -0.154 4.195 4.350 -0.000 0.000 0.271 5 T C 1.533 176.039 174.700 -0.323 0.000 1.105 5 T CA 0.786 62.690 62.100 -0.327 0.000 1.116 5 T CB -0.187 68.631 68.868 -0.083 0.000 0.878 5 T HN 0.360 nan 8.240 nan 0.000 0.509 6 Q N 1.856 121.472 119.800 -0.305 0.000 2.280 6 Q HA 0.255 4.595 4.340 -0.000 0.000 0.201 6 Q C 1.119 176.947 176.000 -0.286 0.000 0.890 6 Q CA 0.067 55.739 55.803 -0.219 0.000 0.947 6 Q CB 0.288 28.966 28.738 -0.100 0.000 1.081 6 Q HN 0.811 nan 8.270 nan 0.000 0.502 7 S N 0.111 115.452 115.700 -0.599 0.000 2.596 7 S HA 0.071 4.541 4.470 -0.000 0.000 0.260 7 S C 1.198 175.432 174.600 -0.609 0.000 1.336 7 S CA -0.703 57.047 58.200 -0.751 0.000 0.993 7 S CB 0.422 62.555 63.200 -1.780 0.000 0.923 7 S HN 0.561 nan 8.310 nan 0.000 0.567 8 W N 1.580 122.633 121.300 -0.412 0.000 2.388 8 W HA -0.124 4.535 4.660 -0.000 0.000 0.294 8 W C 1.400 177.813 176.519 -0.177 0.000 1.212 8 W CA 0.976 58.211 57.345 -0.183 0.000 1.271 8 W CB -1.098 28.361 29.460 -0.001 0.000 1.126 8 W HN 0.805 nan 8.180 nan 0.000 0.535 9 F N 0.723 119.995 119.950 -1.130 0.000 2.234 9 F HA 0.065 4.592 4.527 -0.000 0.000 0.296 9 F C 2.199 177.696 175.800 -0.504 0.000 1.089 9 F CA 0.864 58.199 58.000 -1.107 0.000 1.343 9 F CB -1.601 36.495 39.000 -1.506 0.000 1.040 9 F HN -0.256 nan 8.300 nan 0.000 0.498 10 V N 0.725 120.135 119.914 -0.841 0.000 2.427 10 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 10 V C 2.589 178.528 176.094 -0.259 0.000 1.051 10 V CA 1.695 63.745 62.300 -0.417 0.000 1.048 10 V CB -0.724 30.791 31.823 -0.513 0.000 0.666 10 V HN 0.351 nan 8.190 nan 0.000 0.456 11 Q N 0.330 119.967 119.800 -0.272 0.000 2.124 11 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 11 Q C 2.399 178.365 176.000 -0.057 0.000 0.977 11 Q CA 1.845 57.570 55.803 -0.130 0.000 0.850 11 Q CB -0.768 27.914 28.738 -0.094 0.000 0.901 11 Q HN 0.680 nan 8.270 nan 0.000 0.429 12 G N 0.296 109.089 108.800 -0.012 0.000 2.408 12 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.217 12 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.217 12 G C 1.454 176.363 174.900 0.014 0.000 1.150 12 G CA 0.434 45.574 45.100 0.067 0.000 0.776 12 G HN 0.162 nan 8.290 nan 0.000 0.542 13 M N 0.303 119.890 119.600 -0.022 0.000 2.132 13 M HA 0.102 4.582 4.480 -0.000 0.000 0.263 13 M C 2.619 178.868 176.300 -0.085 0.000 1.065 13 M CA 0.891 56.166 55.300 -0.040 0.000 1.122 13 M CB -0.840 31.742 32.600 -0.030 0.000 1.365 13 M HN 0.221 nan 8.290 nan 0.000 0.411 14 I N 0.014 120.538 120.570 -0.076 0.000 2.226 14 I HA -0.334 3.836 4.170 -0.000 0.000 0.245 14 I C 2.635 178.707 176.117 -0.075 0.000 1.100 14 I CA 1.297 62.550 61.300 -0.078 0.000 1.374 14 I CB -0.460 37.502 38.000 -0.063 0.000 1.057 14 I HN 0.339 nan 8.210 nan 0.000 0.413 15 K N 1.268 121.628 120.400 -0.067 0.000 2.026 15 K HA -0.207 4.113 4.320 -0.000 0.000 0.208 15 K C 2.196 178.721 176.600 -0.124 0.000 1.048 15 K CA 1.668 57.904 56.287 -0.085 0.000 0.929 15 K CB -0.112 32.341 32.500 -0.078 0.000 0.713 15 K HN 0.298 nan 8.250 nan 0.000 0.439 16 A N 0.688 123.448 122.820 -0.100 0.000 1.898 16 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 16 A C 2.177 179.764 177.584 0.005 0.000 1.181 16 A CA 2.176 54.174 52.037 -0.064 0.000 0.620 16 A CB -1.030 18.006 19.000 0.061 0.000 0.819 16 A HN 0.640 nan 8.150 nan 0.000 0.442 17 T N -3.169 111.285 114.554 -0.166 0.000 2.857 17 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 17 T C 1.795 176.517 174.700 0.037 0.000 1.048 17 T CA 1.942 63.823 62.100 -0.365 0.000 1.139 17 T CB -0.926 67.455 68.868 -0.810 0.000 0.874 17 T HN 0.305 nan 8.240 nan 0.000 0.455 18 T N 1.948 116.515 114.554 0.023 0.000 2.821 18 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 18 T C 1.658 176.453 174.700 0.159 0.000 1.046 18 T CA 1.335 63.517 62.100 0.137 0.000 1.139 18 T CB -0.513 68.387 68.868 0.054 0.000 0.871 18 T HN 0.379 nan 8.240 nan 0.000 0.454 19 D N 1.479 121.895 120.400 0.027 0.000 2.117 19 D HA 0.011 4.651 4.640 -0.000 0.000 0.197 19 D C 2.338 178.700 176.300 0.102 0.000 0.987 19 D CA 1.189 55.164 54.000 -0.042 0.000 0.829 19 D CB -0.452 40.114 40.800 -0.389 0.000 0.961 19 D HN 0.397 nan 8.370 nan 0.000 0.460 20 A N 0.895 123.925 122.820 0.349 0.000 1.930 20 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 20 A C 2.125 179.824 177.584 0.192 0.000 1.175 20 A CA 1.131 53.368 52.037 0.333 0.000 0.627 20 A CB -1.151 18.284 19.000 0.725 0.000 0.815 20 A HN 0.515 nan 8.150 nan 0.000 0.443 21 W N 0.822 122.222 121.300 0.167 0.000 2.355 21 W HA -0.182 4.478 4.660 -0.000 0.000 0.309 21 W C 1.435 177.935 176.519 -0.033 0.000 1.206 21 W CA 1.657 59.056 57.345 0.090 0.000 1.284 21 W CB -0.428 29.110 29.460 0.130 0.000 1.145 21 W HN 0.287 nan 8.180 nan 0.000 0.502 22 L N 1.241 122.306 121.223 -0.265 0.000 2.191 22 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 22 L C 2.569 179.157 176.870 -0.471 0.000 1.103 22 L CA 1.162 55.749 54.840 -0.421 0.000 0.769 22 L CB -0.783 41.180 42.059 -0.160 0.000 0.908 22 L HN -0.175 nan 8.230 nan 0.000 0.438 23 K N 0.240 120.312 120.400 -0.547 0.000 2.365 23 K HA 0.023 4.343 4.320 -0.000 0.000 0.199 23 K C 1.351 177.572 176.600 -0.632 0.000 1.045 23 K CA 0.913 56.720 56.287 -0.801 0.000 0.962 23 K CB -0.144 31.236 32.500 -1.867 0.000 0.759 23 K HN 0.420 nan 8.250 nan 0.000 0.469 24 G N 0.544 109.035 108.800 -0.515 0.000 2.137 24 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.237 24 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.237 24 G C 0.165 175.086 174.900 0.035 0.000 1.002 24 G CA 0.076 44.998 45.100 -0.298 0.000 0.702 24 G HN 0.223 nan 8.290 nan 0.000 0.515 25 W N 0.714 121.958 121.300 -0.093 0.000 3.278 25 W HA 0.398 5.058 4.660 -0.000 0.000 0.308 25 W C 0.312 176.736 176.519 -0.159 0.000 1.253 25 W CA -0.232 57.061 57.345 -0.086 0.000 1.759 25 W CB 0.214 29.618 29.460 -0.094 0.000 1.093 25 W HN 0.291 nan 8.180 nan 0.000 0.648 26 D N 1.531 121.968 120.400 0.062 0.000 2.968 26 D HA -0.023 4.617 4.640 -0.000 0.000 0.301 26 D C 0.269 176.591 176.300 0.035 0.000 1.226 26 D CA 0.052 53.959 54.000 -0.155 0.000 0.746 26 D CB 0.996 41.580 40.800 -0.359 0.000 1.278 26 D HN 0.072 nan 8.370 nan 0.000 0.544 27 E N 1.051 121.271 120.200 0.033 0.000 2.436 27 E HA 0.030 4.380 4.350 -0.000 0.000 0.262 27 E C 0.861 177.343 176.600 -0.197 0.000 1.063 27 E CA -0.034 56.402 56.400 0.059 0.000 0.944 27 E CB 1.795 31.524 29.700 0.047 0.000 0.950 27 E HN 0.267 nan 8.360 nan 0.000 0.444 28 R N 1.325 121.559 120.500 -0.443 0.000 3.707 28 R HA -0.313 4.027 4.340 -0.000 0.000 0.504 28 R C 1.079 176.708 176.300 -1.119 0.000 0.241 28 R CA 2.516 57.975 56.100 -1.068 0.000 1.576 28 R CB -1.311 28.719 30.300 -0.450 0.000 0.924 28 R HN 0.958 nan 8.270 nan 0.000 0.597 29 N N 0.941 119.338 118.700 -0.506 0.000 2.251 29 N HA 0.087 4.827 4.740 -0.000 0.000 0.217 29 N C 0.156 175.532 175.510 -0.222 0.000 1.124 29 N CA 0.584 53.519 53.050 -0.192 0.000 0.843 29 N CB 0.609 39.135 38.487 0.066 0.000 1.024 29 N HN 0.531 nan 8.380 nan 0.000 0.501 30 G N 0.079 108.671 108.800 -0.348 0.000 2.305 30 G HA2 0.408 4.368 3.960 -0.000 0.000 0.243 30 G HA3 0.408 4.368 3.960 -0.000 0.000 0.243 30 G C 0.588 174.921 174.900 -0.945 0.000 1.288 30 G CA 0.523 45.237 45.100 -0.644 0.000 0.901 30 G HN 0.594 nan 8.290 nan 0.000 0.516 31 G N 1.598 109.886 108.800 -0.853 0.000 2.662 31 G HA2 0.316 4.276 3.960 -0.000 0.000 0.686 31 G HA3 0.316 4.276 3.960 -0.000 0.000 0.686 31 G C -0.737 174.034 174.900 -0.215 0.000 1.271 31 G CA -0.242 44.380 45.100 -0.797 0.000 0.816 31 G HN 1.978 nan 8.290 nan 0.000 0.608 32 N N -1.140 117.632 118.700 0.121 0.000 2.745 32 N HA 0.715 5.455 4.740 -0.000 0.000 0.256 32 N C -1.243 174.444 175.510 0.295 0.000 1.268 32 N CA -0.939 52.284 53.050 0.289 0.000 0.887 32 N CB 1.797 40.372 38.487 0.146 0.000 1.575 32 N HN 0.915 nan 8.380 nan 0.000 0.496 33 L N 0.499 121.817 121.223 0.158 0.000 2.422 33 L HA 0.841 5.181 4.340 -0.000 0.000 0.264 33 L C -1.233 175.671 176.870 0.056 0.000 0.984 33 L CA -0.455 54.490 54.840 0.175 0.000 0.819 33 L CB 2.236 44.358 42.059 0.105 0.000 1.330 33 L HN 1.030 nan 8.230 nan 0.000 0.410 34 T N 1.689 116.380 114.554 0.229 0.000 2.952 34 T HA 0.599 4.949 4.350 -0.000 0.000 0.305 34 T C -1.217 173.777 174.700 0.489 0.000 1.064 34 T CA -0.656 61.618 62.100 0.291 0.000 1.008 34 T CB 1.976 71.027 68.868 0.305 0.000 1.078 34 T HN 0.418 nan 8.240 nan 0.000 0.459 35 L N 1.845 123.305 121.223 0.395 0.000 2.381 35 L HA 0.710 5.050 4.340 -0.000 0.000 0.274 35 L C -0.099 176.898 176.870 0.211 0.000 0.988 35 L CA -0.860 54.185 54.840 0.342 0.000 0.824 35 L CB 1.990 44.177 42.059 0.213 0.000 1.263 35 L HN 0.902 nan 8.230 nan 0.000 0.410 36 R N 4.365 124.904 120.500 0.065 0.000 2.438 36 R HA 0.641 4.981 4.340 -0.000 0.000 0.287 36 R C -1.196 174.912 176.300 -0.320 0.000 1.077 36 R CA -0.193 55.593 56.100 -0.524 0.000 1.034 36 R CB 0.495 30.483 30.300 -0.519 0.000 0.993 36 R HN 0.836 nan 8.270 nan 0.000 0.459 37 L N 1.892 122.852 121.223 -0.438 0.000 2.235 37 L HA 0.521 4.861 4.340 -0.000 0.000 0.260 37 L C -0.444 176.294 176.870 -0.220 0.000 1.025 37 L CA -1.216 53.468 54.840 -0.259 0.000 0.836 37 L CB 1.804 43.620 42.059 -0.405 0.000 1.395 37 L HN 0.621 nan 8.230 nan 0.000 0.443 38 D N -1.061 119.273 120.400 -0.109 0.000 2.392 38 D HA 0.168 4.808 4.640 -0.000 0.000 0.246 38 D C 0.073 176.346 176.300 -0.046 0.000 1.013 38 D CA -0.467 53.495 54.000 -0.064 0.000 0.993 38 D CB 1.514 42.319 40.800 0.009 0.000 1.219 38 D HN 0.391 nan 8.370 nan 0.000 0.538 39 D N 0.341 120.735 120.400 -0.010 0.000 2.144 39 D HA -0.119 4.521 4.640 -0.000 0.000 0.199 39 D C 1.693 178.039 176.300 0.077 0.000 0.984 39 D CA 0.969 54.992 54.000 0.038 0.000 0.834 39 D CB 0.084 40.912 40.800 0.047 0.000 0.955 39 D HN 0.409 nan 8.370 nan 0.000 0.465 40 A N 1.469 124.333 122.820 0.072 0.000 1.933 40 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 40 A C 1.827 179.512 177.584 0.169 0.000 1.175 40 A CA 1.596 53.693 52.037 0.101 0.000 0.628 40 A CB -0.329 18.720 19.000 0.082 0.000 0.814 40 A HN 0.058 nan 8.150 nan 0.000 0.444 41 D N 0.222 120.732 120.400 0.184 0.000 2.123 41 D HA -0.172 4.468 4.640 -0.000 0.000 0.196 41 D C 1.806 178.281 176.300 0.293 0.000 0.992 41 D CA 1.950 56.125 54.000 0.291 0.000 0.833 41 D CB -0.350 40.498 40.800 0.080 0.000 0.954 41 D HN 0.772 nan 8.370 nan 0.000 0.455 42 I N -2.678 117.985 120.570 0.156 0.000 3.860 42 I HA 0.297 4.467 4.170 -0.000 0.000 0.319 42 I C 2.147 178.501 176.117 0.396 0.000 1.279 42 I CA 0.002 61.507 61.300 0.341 0.000 1.220 42 I CB 0.077 38.212 38.000 0.225 0.000 1.027 42 I HN -0.224 nan 8.210 nan 0.000 0.428 43 A N 2.851 125.834 122.820 0.272 0.000 1.903 43 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 43 A C 0.284 177.901 177.584 0.056 0.000 1.191 43 A CA 2.157 54.313 52.037 0.199 0.000 0.638 43 A CB -2.144 16.907 19.000 0.086 0.000 0.823 43 A HN 0.425 nan 8.150 nan 0.000 0.451 44 P HA -0.104 nan 4.420 nan 0.000 0.225 44 P C 0.108 177.085 177.300 -0.538 0.000 1.148 44 P CA 0.958 63.816 63.100 -0.402 0.000 0.779 44 P CB -0.152 31.144 31.700 -0.673 0.000 0.780 45 Y N -3.333 116.926 120.300 -0.067 0.000 2.658 45 Y HA 0.134 4.684 4.550 -0.000 0.000 0.276 45 Y C 1.750 177.237 175.900 -0.688 0.000 1.167 45 Y CA -0.223 57.723 58.100 -0.257 0.000 1.230 45 Y CB -0.712 37.649 38.460 -0.165 0.000 1.144 45 Y HN 0.025 nan 8.280 nan 0.000 0.529 46 H N -0.018 118.604 119.070 -0.747 0.000 2.460 46 H HA -0.168 4.388 4.556 -0.000 0.000 0.297 46 H C 1.383 176.422 175.328 -0.482 0.000 1.103 46 H CA 1.807 57.309 56.048 -0.910 0.000 1.292 46 H CB -0.074 29.471 29.762 -0.361 0.000 1.376 46 H HN 0.308 nan 8.280 nan 0.000 0.531 47 D N -0.277 120.031 120.400 -0.154 0.000 2.265 47 D HA -0.113 4.527 4.640 -0.000 0.000 0.208 47 D C 0.922 177.212 176.300 -0.017 0.000 0.977 47 D CA 1.037 55.006 54.000 -0.051 0.000 0.871 47 D CB -0.328 40.456 40.800 -0.026 0.000 0.925 47 D HN 0.538 nan 8.370 nan 0.000 0.485 48 N N -0.901 117.758 118.700 -0.069 0.000 2.280 48 N HA 0.032 4.771 4.740 -0.000 0.000 0.192 48 N C -0.423 175.290 175.510 0.338 0.000 1.109 48 N CA -0.302 52.818 53.050 0.116 0.000 0.855 48 N CB 0.335 38.872 38.487 0.084 0.000 0.974 48 N HN -0.059 nan 8.380 nan 0.000 0.482 49 F N 1.658 121.638 119.950 0.050 0.000 2.456 49 F HA 0.153 4.680 4.527 -0.000 0.000 0.358 49 F C 1.158 176.985 175.800 0.045 0.000 1.095 49 F CA -1.285 56.726 58.000 0.019 0.000 1.216 49 F CB -0.303 38.658 39.000 -0.064 0.000 1.125 49 F HN 0.059 nan 8.300 nan 0.000 0.549 50 H N 2.771 122.016 119.070 0.292 0.000 2.972 50 H HA -0.021 4.535 4.556 -0.000 0.000 0.343 50 H C 1.164 176.578 175.328 0.143 0.000 1.054 50 H CA -0.063 56.084 56.048 0.166 0.000 1.412 50 H CB 0.857 30.679 29.762 0.099 0.000 1.385 50 H HN 0.442 nan 8.280 nan 0.000 0.600 51 Q N 1.768 121.719 119.800 0.251 0.000 2.084 51 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 51 Q C 0.614 176.691 176.000 0.129 0.000 0.978 51 Q CA 1.218 57.119 55.803 0.162 0.000 0.844 51 Q CB 0.018 28.829 28.738 0.122 0.000 0.898 51 Q HN 0.673 nan 8.270 nan 0.000 0.426 52 Q N 0.622 120.495 119.800 0.121 0.000 2.824 52 Q HA 0.344 4.684 4.340 -0.000 0.000 0.371 52 Q C -2.510 173.556 176.000 0.110 0.000 1.071 52 Q CA -2.374 53.483 55.803 0.090 0.000 1.064 52 Q CB -0.178 28.593 28.738 0.056 0.000 1.332 52 Q HN -0.069 nan 8.270 nan 0.000 0.445 53 P HA -0.064 nan 4.420 nan 0.000 0.257 53 P C -0.293 177.161 177.300 0.256 0.000 1.162 53 P CA 0.360 63.585 63.100 0.208 0.000 0.762 53 P CB 0.407 32.219 31.700 0.187 0.000 0.753 54 R N 2.424 123.014 120.500 0.150 0.000 2.570 54 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 54 R C 0.004 176.359 176.300 0.091 0.000 1.039 54 R CA 0.225 56.382 56.100 0.094 0.000 1.065 54 R CB -0.006 30.298 30.300 0.007 0.000 0.964 54 R HN 0.475 nan 8.270 nan 0.000 0.428 55 Y N 3.678 123.913 120.300 -0.110 0.000 2.352 55 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 55 Y C -0.734 174.948 175.900 -0.363 0.000 0.992 55 Y CA -0.877 57.009 58.100 -0.357 0.000 1.100 55 Y CB 0.913 39.155 38.460 -0.364 0.000 1.192 55 Y HN 0.412 nan 8.280 nan 0.000 0.458 56 I N 8.685 128.434 120.570 -1.368 0.000 2.534 56 I HA 0.343 4.513 4.170 -0.000 0.000 0.288 56 I C -2.535 172.791 176.117 -1.320 0.000 1.077 56 I CA -2.314 58.345 61.300 -1.069 0.000 1.051 56 I CB 2.560 40.065 38.000 -0.827 0.000 1.234 56 I HN 0.479 nan 8.210 nan 0.000 0.425 57 P HA 0.114 nan 4.420 nan 0.000 0.275 57 P C -0.744 176.404 177.300 -0.253 0.000 1.227 57 P CA -0.448 62.422 63.100 -0.383 0.000 0.781 57 P CB 1.148 32.789 31.700 -0.098 0.000 0.906 58 L N 2.873 124.036 121.223 -0.100 0.000 2.417 58 L HA 0.036 4.376 4.340 -0.000 0.000 0.268 58 L C 2.061 178.950 176.870 0.031 0.000 1.158 58 L CA 0.699 55.569 54.840 0.050 0.000 0.819 58 L CB 0.125 42.269 42.059 0.142 0.000 1.112 58 L HN 0.535 nan 8.230 nan 0.000 0.458 59 S N 2.151 117.874 115.700 0.039 0.000 2.392 59 S HA -0.197 4.273 4.470 -0.000 0.000 0.232 59 S C 0.456 175.072 174.600 0.027 0.000 1.041 59 S CA 1.364 59.576 58.200 0.021 0.000 1.026 59 S CB -0.365 62.845 63.200 0.017 0.000 0.845 59 S HN 0.746 nan 8.310 nan 0.000 0.465 60 Q N -0.126 119.702 119.800 0.047 0.000 2.386 60 Q HA 0.541 4.881 4.340 -0.000 0.000 0.274 60 Q C -3.576 172.464 176.000 0.066 0.000 1.011 60 Q CA -2.236 53.594 55.803 0.046 0.000 0.867 60 Q CB 1.116 29.876 28.738 0.036 0.000 1.409 60 Q HN -0.021 nan 8.270 nan 0.000 0.395 61 P HA 0.006 nan 4.420 nan 0.000 0.264 61 P C -0.933 176.410 177.300 0.071 0.000 1.179 61 P CA 0.585 63.725 63.100 0.067 0.000 0.763 61 P CB 0.278 32.009 31.700 0.052 0.000 0.806 62 M N 4.841 124.488 119.600 0.078 0.000 2.850 62 M HA 0.170 4.650 4.480 -0.000 0.000 0.288 62 M C -1.775 174.558 176.300 0.056 0.000 1.450 62 M CA -1.304 54.038 55.300 0.071 0.000 0.555 62 M CB 2.157 34.809 32.600 0.087 0.000 1.507 62 M HN 0.231 nan 8.290 nan 0.000 0.415 63 P HA -0.174 nan 4.420 nan 0.000 0.219 63 P C 1.267 178.589 177.300 0.036 0.000 1.146 63 P CA 1.019 64.145 63.100 0.044 0.000 0.808 63 P CB 0.312 32.035 31.700 0.039 0.000 0.779 64 L N -0.950 120.294 121.223 0.035 0.000 2.362 64 L HA -0.018 4.322 4.340 -0.000 0.000 0.219 64 L C 1.919 178.803 176.870 0.023 0.000 1.134 64 L CA 1.472 56.330 54.840 0.030 0.000 0.807 64 L CB -0.808 41.273 42.059 0.037 0.000 0.927 64 L HN -0.134 nan 8.230 nan 0.000 0.447 65 L N -0.212 121.022 121.223 0.020 0.000 2.700 65 L HA 0.372 4.712 4.340 -0.000 0.000 0.234 65 L C 1.048 177.925 176.870 0.011 0.000 1.156 65 L CA -0.262 54.579 54.840 0.003 0.000 0.946 65 L CB -0.518 41.511 42.059 -0.048 0.000 1.216 65 L HN 0.201 nan 8.230 nan 0.000 0.493 66 A N 0.204 123.039 122.820 0.026 0.000 2.483 66 A HA 0.087 4.407 4.320 -0.000 0.000 0.238 66 A C 1.046 178.649 177.584 0.032 0.000 1.070 66 A CA 0.066 52.130 52.037 0.045 0.000 0.770 66 A CB 0.002 19.032 19.000 0.049 0.000 1.008 66 A HN 0.610 nan 8.150 nan 0.000 0.497 67 N N -0.777 117.957 118.700 0.056 0.000 2.732 67 N HA -0.145 4.594 4.740 -0.000 0.000 0.250 67 N C -0.233 175.276 175.510 -0.000 0.000 1.097 67 N CA 1.788 54.863 53.050 0.043 0.000 0.812 67 N CB -1.607 36.899 38.487 0.031 0.000 1.148 67 N HN 0.718 nan 8.380 nan 0.000 0.572 68 T N 2.333 116.873 114.554 -0.025 0.000 2.767 68 T HA 0.387 4.737 4.350 -0.000 0.000 0.288 68 T C -2.194 172.420 174.700 -0.142 0.000 0.963 68 T CA -0.973 61.039 62.100 -0.147 0.000 1.019 68 T CB 2.447 71.171 68.868 -0.239 0.000 0.923 68 T HN 0.027 nan 8.240 nan 0.000 0.468 69 P HA 0.606 nan 4.420 nan 0.000 0.286 69 P C -1.231 175.870 177.300 -0.333 0.000 1.261 69 P CA -0.601 62.403 63.100 -0.160 0.000 0.821 69 P CB 0.793 32.395 31.700 -0.164 0.000 1.013 70 F N 0.626 120.493 119.950 -0.138 0.000 2.626 70 F HA 0.516 5.043 4.527 -0.000 0.000 0.311 70 F C 0.009 175.758 175.800 -0.085 0.000 1.088 70 F CA -0.966 56.963 58.000 -0.118 0.000 0.949 70 F CB 1.861 40.835 39.000 -0.043 0.000 1.322 70 F HN 0.142 nan 8.300 nan 0.000 0.461 71 I N 3.748 124.402 120.570 0.141 0.000 2.378 71 I HA 0.751 4.921 4.170 -0.000 0.000 0.291 71 I C -1.253 174.940 176.117 0.127 0.000 0.992 71 I CA -0.709 60.660 61.300 0.114 0.000 1.154 71 I CB 0.959 39.013 38.000 0.089 0.000 1.315 71 I HN 0.480 nan 8.210 nan 0.000 0.448 72 V N 2.769 122.727 119.914 0.075 0.000 3.102 72 V HA 0.716 4.836 4.120 -0.000 0.000 0.312 72 V C -0.053 176.031 176.094 -0.017 0.000 1.135 72 V CA -0.378 61.918 62.300 -0.006 0.000 1.022 72 V CB 1.516 33.267 31.823 -0.120 0.000 1.056 72 V HN 0.785 nan 8.190 nan 0.000 0.436 73 T N 0.151 114.680 114.554 -0.042 0.000 2.913 73 T HA 0.706 5.056 4.350 -0.000 0.000 0.287 73 T C 0.506 175.201 174.700 -0.009 0.000 1.008 73 T CA 0.141 62.243 62.100 0.003 0.000 1.067 73 T CB 1.039 69.956 68.868 0.081 0.000 0.996 73 T HN 1.584 nan 8.240 nan 0.000 0.513 74 G N 0.395 109.203 108.800 0.014 0.000 2.507 74 G HA2 0.431 4.391 3.960 -0.000 0.000 0.271 74 G HA3 0.431 4.391 3.960 -0.000 0.000 0.271 74 G C -0.094 174.828 174.900 0.038 0.000 1.189 74 G CA -0.776 44.326 45.100 0.003 0.000 0.859 74 G HN 0.883 nan 8.290 nan 0.000 0.542 75 S N -0.471 115.243 115.700 0.023 0.000 2.510 75 S HA 0.427 4.897 4.470 -0.000 0.000 0.279 75 S C 1.565 176.208 174.600 0.072 0.000 1.284 75 S CA 0.965 59.193 58.200 0.047 0.000 1.059 75 S CB 0.073 63.291 63.200 0.031 0.000 0.901 75 S HN 2.173 nan 8.310 nan 0.000 0.491 76 G N 3.953 112.817 108.800 0.108 0.000 2.184 76 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.264 76 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.264 76 G C -0.029 175.006 174.900 0.226 0.000 0.975 76 G CA 0.234 45.423 45.100 0.149 0.000 0.642 76 G HN 0.650 nan 8.290 nan 0.000 0.536 77 K N 0.048 120.569 120.400 0.201 0.000 2.144 77 K HA 0.610 4.930 4.320 -0.000 0.000 0.270 77 K C -0.065 176.796 176.600 0.435 0.000 1.005 77 K CA -0.872 55.560 56.287 0.242 0.000 0.932 77 K CB 0.513 33.088 32.500 0.126 0.000 1.021 77 K HN 0.020 nan 8.250 nan 0.000 0.462 78 F N 2.062 122.035 119.950 0.038 0.000 2.410 78 F HA 0.153 4.680 4.527 -0.000 0.000 0.348 78 F C 1.536 177.424 175.800 0.146 0.000 1.106 78 F CA -1.207 56.818 58.000 0.042 0.000 1.163 78 F CB 0.011 38.961 39.000 -0.082 0.000 1.129 78 F HN 0.383 nan 8.300 nan 0.000 0.516 79 F N 1.600 121.585 119.950 0.058 0.000 2.120 79 F HA -0.200 4.327 4.527 -0.000 0.000 0.300 79 F C 2.501 178.263 175.800 -0.063 0.000 1.095 79 F CA 1.295 59.319 58.000 0.041 0.000 1.249 79 F CB -0.524 38.547 39.000 0.117 0.000 0.995 79 F HN 0.470 nan 8.300 nan 0.000 0.480 80 R N 0.749 121.187 120.500 -0.104 0.000 2.139 80 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 80 R C 1.242 177.359 176.300 -0.306 0.000 1.145 80 R CA 1.382 57.094 56.100 -0.646 0.000 0.976 80 R CB -0.514 28.933 30.300 -1.422 0.000 0.866 80 R HN 0.270 nan 8.270 nan 0.000 0.449 81 N N -0.064 118.565 118.700 -0.118 0.000 2.336 81 N HA -0.022 4.718 4.740 -0.000 0.000 0.189 81 N C 1.563 177.036 175.510 -0.062 0.000 1.113 81 N CA 0.208 53.199 53.050 -0.098 0.000 0.858 81 N CB 0.294 38.719 38.487 -0.104 0.000 0.970 81 N HN -0.008 nan 8.380 nan 0.000 0.471 82 V N 2.164 122.051 119.914 -0.045 0.000 2.332 82 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 82 V C 2.580 178.648 176.094 -0.044 0.000 1.055 82 V CA 1.869 64.141 62.300 -0.047 0.000 1.038 82 V CB -0.619 31.150 31.823 -0.090 0.000 0.651 82 V HN 0.492 nan 8.190 nan 0.000 0.450 83 Q N -0.712 119.058 119.800 -0.050 0.000 2.291 83 Q HA -0.165 4.175 4.340 -0.000 0.000 0.205 83 Q C 2.017 177.997 176.000 -0.033 0.000 0.970 83 Q CA 1.416 57.196 55.803 -0.038 0.000 0.876 83 Q CB -0.284 28.435 28.738 -0.030 0.000 0.935 83 Q HN 0.455 nan 8.270 nan 0.000 0.455 84 L N 0.717 121.913 121.223 -0.044 0.000 2.209 84 L HA 0.143 4.483 4.340 -0.000 0.000 0.207 84 L C 0.188 177.039 176.870 -0.032 0.000 1.094 84 L CA 1.239 56.055 54.840 -0.041 0.000 0.790 84 L CB 0.279 42.302 42.059 -0.060 0.000 0.932 84 L HN 0.259 nan 8.230 nan 0.000 0.447 85 D N -2.147 118.234 120.400 -0.032 0.000 2.752 85 D HA 0.146 4.786 4.640 -0.000 0.000 0.242 85 D C -2.101 174.192 176.300 -0.012 0.000 1.295 85 D CA -1.188 52.798 54.000 -0.023 0.000 0.846 85 D CB 1.158 41.930 40.800 -0.047 0.000 1.454 85 D HN -0.117 nan 8.370 nan 0.000 0.535 86 P HA -0.124 nan 4.420 nan 0.000 0.215 86 P C 1.287 178.620 177.300 0.055 0.000 1.157 86 P CA 1.578 64.734 63.100 0.093 0.000 0.874 86 P CB 0.305 32.109 31.700 0.174 0.000 0.790 87 A N -0.348 122.461 122.820 -0.018 0.000 2.019 87 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 87 A C 2.245 179.629 177.584 -0.334 0.000 1.164 87 A CA 1.894 53.667 52.037 -0.440 0.000 0.644 87 A CB -1.449 17.337 19.000 -0.356 0.000 0.805 87 A HN 0.222 nan 8.150 nan 0.000 0.449 88 A N -0.834 121.887 122.820 -0.165 0.000 2.072 88 A HA 0.015 4.335 4.320 -0.000 0.000 0.216 88 A C 1.667 179.185 177.584 -0.110 0.000 1.156 88 A CA 1.152 53.109 52.037 -0.133 0.000 0.701 88 A CB -0.156 18.785 19.000 -0.097 0.000 0.816 88 A HN 0.535 nan 8.150 nan 0.000 0.458 89 N N -1.259 117.388 118.700 -0.088 0.000 2.193 89 N HA 0.284 5.024 4.740 -0.000 0.000 0.210 89 N C -0.111 175.381 175.510 -0.030 0.000 1.215 89 N CA 0.160 53.186 53.050 -0.040 0.000 0.901 89 N CB 0.786 39.265 38.487 -0.014 0.000 1.060 89 N HN 0.318 nan 8.380 nan 0.000 0.508 90 L N -0.462 120.734 121.223 -0.045 0.000 2.256 90 L HA 0.786 5.126 4.340 -0.000 0.000 0.261 90 L C 0.157 177.001 176.870 -0.044 0.000 1.022 90 L CA -1.018 53.833 54.840 0.018 0.000 0.828 90 L CB 2.152 44.305 42.059 0.156 0.000 1.374 90 L HN -0.111 nan 8.230 nan 0.000 0.436 91 G N 0.362 109.205 108.800 0.071 0.000 2.742 91 G HA2 0.636 4.596 3.960 -0.000 0.000 0.296 91 G HA3 0.636 4.596 3.960 -0.000 0.000 0.296 91 G C -1.750 173.283 174.900 0.220 0.000 1.436 91 G CA -0.431 44.708 45.100 0.066 0.000 0.928 91 G HN 0.346 nan 8.290 nan 0.000 0.520 92 I N 1.473 122.233 120.570 0.316 0.000 2.321 92 I HA 0.461 4.631 4.170 -0.000 0.000 0.291 92 I C 0.295 176.466 176.117 0.091 0.000 0.998 92 I CA -0.922 60.493 61.300 0.192 0.000 1.227 92 I CB 1.743 39.845 38.000 0.169 0.000 1.368 92 I HN 0.414 nan 8.210 nan 0.000 0.466 93 V N 3.420 123.377 119.914 0.071 0.000 2.815 93 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 93 V C -0.681 175.491 176.094 0.130 0.000 1.064 93 V CA -0.798 61.551 62.300 0.082 0.000 0.952 93 V CB 1.908 33.654 31.823 -0.129 0.000 1.020 93 V HN 0.731 nan 8.190 nan 0.000 0.439 94 K N 2.580 123.093 120.400 0.189 0.000 2.471 94 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 94 K C -1.299 175.458 176.600 0.262 0.000 0.938 94 K CA -0.696 55.694 56.287 0.171 0.000 0.796 94 K CB 2.295 34.854 32.500 0.099 0.000 1.161 94 K HN 0.756 nan 8.250 nan 0.000 0.425 95 V N 4.181 124.226 119.914 0.219 0.000 2.572 95 V HA -0.039 4.081 4.120 -0.000 0.000 0.291 95 V C 0.340 176.558 176.094 0.207 0.000 1.039 95 V CA -0.363 62.070 62.300 0.223 0.000 1.055 95 V CB 0.622 32.522 31.823 0.128 0.000 0.969 95 V HN 0.900 nan 8.190 nan 0.000 0.482 96 D N 3.468 124.017 120.400 0.248 0.000 2.363 96 D HA 0.019 4.659 4.640 -0.000 0.000 0.240 96 D C 1.379 177.771 176.300 0.153 0.000 1.236 96 D CA 0.197 54.343 54.000 0.243 0.000 0.927 96 D CB 0.461 41.444 40.800 0.305 0.000 1.150 96 D HN 0.499 nan 8.370 nan 0.000 0.458 97 S N -0.341 115.435 115.700 0.126 0.000 2.420 97 S HA -0.272 4.198 4.470 -0.000 0.000 0.237 97 S C 0.781 175.425 174.600 0.073 0.000 1.023 97 S CA 1.351 59.601 58.200 0.084 0.000 0.991 97 S CB -0.696 62.544 63.200 0.068 0.000 0.792 97 S HN 0.750 nan 8.310 nan 0.000 0.488 98 D N -0.749 119.701 120.400 0.083 0.000 2.462 98 D HA 0.408 5.048 4.640 -0.000 0.000 0.221 98 D C 1.092 177.438 176.300 0.076 0.000 1.173 98 D CA 0.133 54.174 54.000 0.068 0.000 0.831 98 D CB -0.339 40.493 40.800 0.054 0.000 1.001 98 D HN 0.393 nan 8.370 nan 0.000 0.499 99 G N -0.167 108.689 108.800 0.093 0.000 2.168 99 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 99 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 99 G C 1.081 176.048 174.900 0.111 0.000 0.997 99 G CA 0.356 45.514 45.100 0.096 0.000 0.708 99 G HN 0.761 nan 8.290 nan 0.000 0.520 100 A N -1.135 121.761 122.820 0.127 0.000 2.030 100 A HA 0.670 4.990 4.320 -0.000 0.000 0.215 100 A C 1.627 179.284 177.584 0.122 0.000 1.164 100 A CA 1.769 53.881 52.037 0.126 0.000 0.697 100 A CB 0.163 19.245 19.000 0.137 0.000 0.827 100 A HN 2.113 nan 8.150 nan 0.000 0.457 101 G N -2.276 106.601 108.800 0.128 0.000 2.561 101 G HA2 0.515 4.475 3.960 -0.000 0.000 0.310 101 G HA3 0.515 4.475 3.960 -0.000 0.000 0.310 101 G C -1.264 173.594 174.900 -0.069 0.000 1.292 101 G CA -0.045 44.961 45.100 -0.158 0.000 0.811 101 G HN 0.804 nan 8.290 nan 0.000 0.482 102 Y N -1.853 118.205 120.300 -0.403 0.000 2.597 102 Y HA 0.817 5.367 4.550 -0.000 0.000 0.340 102 Y C -0.938 174.775 175.900 -0.313 0.000 1.097 102 Y CA -1.399 56.606 58.100 -0.158 0.000 1.037 102 Y CB 1.099 39.565 38.460 0.009 0.000 1.305 102 Y HN 0.639 nan 8.280 nan 0.000 0.463 103 H N 1.652 120.879 119.070 0.262 0.000 2.463 103 H HA 0.552 5.108 4.556 -0.000 0.000 0.332 103 H C -0.755 174.712 175.328 0.232 0.000 1.127 103 H CA -0.699 55.469 56.048 0.201 0.000 1.238 103 H CB 1.754 31.617 29.762 0.169 0.000 1.478 103 H HN 0.665 nan 8.280 nan 0.000 0.499 104 I N 4.566 125.313 120.570 0.294 0.000 2.269 104 I HA -0.017 4.153 4.170 -0.000 0.000 0.293 104 I C 0.777 177.021 176.117 0.211 0.000 1.106 104 I CA 0.135 61.573 61.300 0.230 0.000 1.248 104 I CB 0.458 38.570 38.000 0.187 0.000 1.444 104 I HN 0.565 nan 8.210 nan 0.000 0.497 105 L N 5.169 126.434 121.223 0.070 0.000 2.109 105 L HA 0.010 4.350 4.340 -0.000 0.000 0.207 105 L C 0.296 177.150 176.870 -0.026 0.000 1.086 105 L CA 1.005 55.752 54.840 -0.156 0.000 0.760 105 L CB -0.054 41.611 42.059 -0.657 0.000 0.910 105 L HN 0.612 nan 8.230 nan 0.000 0.437 106 W N -0.855 120.366 121.300 -0.132 0.000 3.296 106 W HA 0.480 5.140 4.660 -0.000 0.000 0.314 106 W C 0.064 176.568 176.519 -0.024 0.000 1.238 106 W CA 0.223 57.456 57.345 -0.187 0.000 1.193 106 W CB 0.841 30.275 29.460 -0.043 0.000 1.383 106 W HN 0.144 nan 8.180 nan 0.000 0.545 107 G N 2.777 110.758 108.800 -1.364 0.000 2.642 107 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.231 107 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.231 107 G C -0.362 174.310 174.900 -0.381 0.000 1.338 107 G CA -0.271 44.079 45.100 -1.249 0.000 0.883 107 G HN 1.802 nan 8.290 nan 0.000 0.570 108 L N -0.502 120.528 121.223 -0.322 0.000 3.660 108 L HA -0.151 4.189 4.340 -0.000 0.000 0.440 108 L C 1.981 178.776 176.870 -0.124 0.000 1.262 108 L CA 2.357 57.106 54.840 -0.151 0.000 0.837 108 L CB -2.853 39.159 42.059 -0.078 0.000 1.689 108 L HN 2.081 nan 8.230 nan 0.000 0.890 109 T N -3.830 110.632 114.554 -0.154 0.000 2.680 109 T HA 0.287 4.637 4.350 -0.000 0.000 0.314 109 T C 1.186 175.832 174.700 -0.089 0.000 1.045 109 T CA 0.242 62.280 62.100 -0.103 0.000 1.025 109 T CB 0.667 69.478 68.868 -0.095 0.000 1.000 109 T HN 0.502 nan 8.240 nan 0.000 0.535 110 N N 1.045 119.699 118.700 -0.076 0.000 2.721 110 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 110 N C -0.107 175.365 175.510 -0.063 0.000 1.072 110 N CA 1.281 54.292 53.050 -0.065 0.000 0.710 110 N CB -1.520 36.931 38.487 -0.059 0.000 0.993 110 N HN 0.821 nan 8.380 nan 0.000 0.547 111 E N -4.242 115.914 120.200 -0.074 0.000 2.791 111 E HA -0.246 4.104 4.350 -0.000 0.000 0.271 111 E C 0.284 176.855 176.600 -0.048 0.000 1.044 111 E CA 1.211 57.574 56.400 -0.062 0.000 0.814 111 E CB -2.014 27.657 29.700 -0.048 0.000 1.400 111 E HN 0.742 nan 8.360 nan 0.000 0.423 112 A N 0.378 123.166 122.820 -0.053 0.000 2.346 112 A HA 0.562 4.882 4.320 -0.000 0.000 0.252 112 A C 0.814 178.381 177.584 -0.027 0.000 1.089 112 A CA 0.155 52.168 52.037 -0.039 0.000 0.797 112 A CB 0.816 19.786 19.000 -0.050 0.000 1.047 112 A HN 0.476 nan 8.150 nan 0.000 0.494 113 V N -2.587 117.319 119.914 -0.014 0.000 3.074 113 V HA 0.728 4.848 4.120 -0.000 0.000 0.314 113 V C -2.988 173.097 176.094 -0.016 0.000 1.117 113 V CA -2.721 59.580 62.300 0.002 0.000 1.014 113 V CB 1.239 33.068 31.823 0.010 0.000 1.057 113 V HN 0.690 nan 8.190 nan 0.000 0.438 114 P HA 0.120 nan 4.420 nan 0.000 0.270 114 P C 0.251 177.496 177.300 -0.092 0.000 1.227 114 P CA 0.311 63.341 63.100 -0.117 0.000 0.788 114 P CB 0.093 31.637 31.700 -0.260 0.000 0.926 115 T N 0.167 114.653 114.554 -0.114 0.000 2.923 115 T HA -0.046 4.304 4.350 -0.000 0.000 0.320 115 T C 1.436 176.114 174.700 -0.036 0.000 1.074 115 T CA 0.787 62.854 62.100 -0.055 0.000 1.131 115 T CB -0.184 68.631 68.868 -0.087 0.000 1.058 115 T HN 0.483 nan 8.240 nan 0.000 0.535 116 S N 2.621 118.338 115.700 0.029 0.000 2.555 116 S HA 0.024 4.494 4.470 -0.000 0.000 0.230 116 S C 1.049 175.691 174.600 0.070 0.000 0.978 116 S CA 0.311 58.536 58.200 0.042 0.000 0.934 116 S CB 0.017 63.257 63.200 0.067 0.000 0.766 116 S HN 0.794 nan 8.310 nan 0.000 0.533 117 E N 0.688 120.959 120.200 0.118 0.000 2.394 117 E HA 0.226 4.576 4.350 -0.000 0.000 0.191 117 E C 1.135 177.847 176.600 0.187 0.000 1.044 117 E CA -0.225 56.307 56.400 0.219 0.000 0.939 117 E CB 0.097 30.032 29.700 0.392 0.000 1.089 117 E HN 0.382 nan 8.360 nan 0.000 0.456 118 L N 1.927 123.135 121.223 -0.025 0.000 2.043 118 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 118 L C -0.918 175.860 176.870 -0.154 0.000 1.075 118 L CA 2.220 56.920 54.840 -0.234 0.000 0.752 118 L CB -1.213 40.587 42.059 -0.433 0.000 0.891 118 L HN 0.067 nan 8.230 nan 0.000 0.432 119 P HA -0.243 nan 4.420 nan 0.000 0.214 119 P C 1.590 178.919 177.300 0.048 0.000 1.169 119 P CA 2.371 65.476 63.100 0.008 0.000 0.908 119 P CB -0.238 31.462 31.700 -0.000 0.000 0.791 120 A N -1.140 121.709 122.820 0.048 0.000 1.908 120 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 120 A C 2.238 179.821 177.584 -0.002 0.000 1.181 120 A CA 1.621 53.639 52.037 -0.031 0.000 0.627 120 A CB -1.711 17.227 19.000 -0.104 0.000 0.818 120 A HN 0.253 nan 8.150 nan 0.000 0.445 121 H N -1.523 117.611 119.070 0.107 0.000 2.256 121 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 121 H C 2.121 177.668 175.328 0.365 0.000 1.071 121 H CA 1.956 58.124 56.048 0.200 0.000 1.280 121 H CB -0.523 29.312 29.762 0.122 0.000 1.370 121 H HN 0.641 nan 8.280 nan 0.000 0.490 122 F N 0.818 120.876 119.950 0.179 0.000 2.134 122 F HA -0.199 4.328 4.527 -0.000 0.000 0.299 122 F C 2.707 178.574 175.800 0.111 0.000 1.097 122 F CA 0.149 58.200 58.000 0.086 0.000 1.264 122 F CB -0.155 38.804 39.000 -0.068 0.000 1.001 122 F HN 0.033 nan 8.300 nan 0.000 0.479 123 L N -0.621 120.750 121.223 0.246 0.000 2.046 123 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 123 L C 2.430 179.362 176.870 0.103 0.000 1.077 123 L CA 1.199 56.119 54.840 0.133 0.000 0.747 123 L CB -0.726 41.370 42.059 0.061 0.000 0.896 123 L HN 0.014 nan 8.230 nan 0.000 0.432 124 S N -1.848 113.894 115.700 0.071 0.000 2.402 124 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 124 S C 1.889 176.519 174.600 0.050 0.000 1.021 124 S CA 0.550 58.756 58.200 0.009 0.000 0.974 124 S CB -0.379 62.772 63.200 -0.082 0.000 0.800 124 S HN 0.429 nan 8.310 nan 0.000 0.484 125 H N 0.135 119.298 119.070 0.154 0.000 2.319 125 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 125 H C 2.648 178.051 175.328 0.125 0.000 1.092 125 H CA 1.441 57.598 56.048 0.182 0.000 1.302 125 H CB -0.719 29.212 29.762 0.282 0.000 1.373 125 H HN 0.438 nan 8.280 nan 0.000 0.497 126 C N 1.448 120.895 119.300 0.245 0.000 2.401 126 C HA -0.119 4.341 4.460 -0.000 0.000 0.276 126 C C 2.652 177.701 174.990 0.097 0.000 1.233 126 C CA 1.096 60.200 59.018 0.143 0.000 1.753 126 C CB -0.559 27.254 27.740 0.123 0.000 2.029 126 C HN 0.514 nan 8.230 nan 0.000 0.478 127 E N 0.134 120.381 120.200 0.077 0.000 2.158 127 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 127 E C 2.383 179.011 176.600 0.046 0.000 0.982 127 E CA 0.655 57.083 56.400 0.046 0.000 0.823 127 E CB -0.445 29.268 29.700 0.022 0.000 0.766 127 E HN 0.600 nan 8.360 nan 0.000 0.468 128 R N 0.582 121.116 120.500 0.057 0.000 2.148 128 R HA 0.049 4.389 4.340 -0.000 0.000 0.223 128 R C 2.419 178.762 176.300 0.072 0.000 1.088 128 R CA 0.339 56.471 56.100 0.054 0.000 0.985 128 R CB -0.598 29.728 30.300 0.045 0.000 0.880 128 R HN 0.270 nan 8.270 nan 0.000 0.451 129 I N 1.006 121.632 120.570 0.094 0.000 2.179 129 I HA -0.300 3.870 4.170 -0.000 0.000 0.242 129 I C 2.194 178.344 176.117 0.055 0.000 1.088 129 I CA 1.523 62.872 61.300 0.082 0.000 1.357 129 I CB -0.194 37.858 38.000 0.088 0.000 1.051 129 I HN 0.120 nan 8.210 nan 0.000 0.409 130 K N 0.781 121.210 120.400 0.048 0.000 2.026 130 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 130 K C 2.184 178.801 176.600 0.028 0.000 1.048 130 K CA 1.521 57.828 56.287 0.034 0.000 0.929 130 K CB -0.279 32.238 32.500 0.028 0.000 0.713 130 K HN 0.294 nan 8.250 nan 0.000 0.439 131 A N 1.001 123.838 122.820 0.027 0.000 2.067 131 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 131 A C 1.885 179.486 177.584 0.027 0.000 1.158 131 A CA 1.809 53.858 52.037 0.021 0.000 0.661 131 A CB -0.404 18.605 19.000 0.015 0.000 0.801 131 A HN 0.462 nan 8.150 nan 0.000 0.452 132 T N -4.824 109.752 114.554 0.036 0.000 3.091 132 T HA 0.162 4.512 4.350 -0.000 0.000 0.277 132 T C 0.181 174.903 174.700 0.037 0.000 0.996 132 T CA 0.213 62.337 62.100 0.039 0.000 0.897 132 T CB -0.355 68.543 68.868 0.049 0.000 1.109 132 T HN 0.415 nan 8.240 nan 0.000 0.534 133 N N 1.751 120.471 118.700 0.034 0.000 2.738 133 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 133 N C 1.127 176.656 175.510 0.032 0.000 1.047 133 N CA 0.936 54.003 53.050 0.029 0.000 0.707 133 N CB -1.760 36.741 38.487 0.023 0.000 0.937 133 N HN 1.094 nan 8.380 nan 0.000 0.545 134 G N -0.709 108.115 108.800 0.040 0.000 2.189 134 G HA2 -0.423 3.536 3.960 -0.000 0.000 0.267 134 G HA3 -0.423 3.536 3.960 -0.000 0.000 0.267 134 G C 1.034 175.963 174.900 0.049 0.000 0.975 134 G CA 1.164 46.290 45.100 0.043 0.000 0.644 134 G HN 0.557 nan 8.290 nan 0.000 0.537 135 K N -0.074 120.357 120.400 0.050 0.000 2.097 135 K HA 0.028 4.348 4.320 -0.000 0.000 0.205 135 K C 0.609 177.253 176.600 0.073 0.000 1.050 135 K CA 0.968 57.287 56.287 0.053 0.000 0.938 135 K CB -0.031 32.497 32.500 0.048 0.000 0.718 135 K HN 0.402 nan 8.250 nan 0.000 0.442 136 D N 0.204 120.657 120.400 0.088 0.000 2.345 136 D HA 0.088 4.728 4.640 -0.000 0.000 0.247 136 D C 0.597 176.994 176.300 0.162 0.000 1.108 136 D CA 0.312 54.379 54.000 0.113 0.000 0.894 136 D CB 0.997 41.857 40.800 0.100 0.000 1.203 136 D HN 0.039 nan 8.370 nan 0.000 0.430 137 R N 0.424 121.043 120.500 0.198 0.000 2.539 137 R HA 0.228 4.568 4.340 -0.000 0.000 0.342 137 R C -0.616 175.932 176.300 0.412 0.000 0.941 137 R CA -0.170 56.091 56.100 0.268 0.000 1.146 137 R CB 1.007 31.416 30.300 0.180 0.000 1.541 137 R HN 0.126 nan 8.270 nan 0.000 0.525 138 V N 2.212 122.316 119.914 0.316 0.000 2.735 138 V HA 0.464 4.584 4.120 -0.000 0.000 0.310 138 V C -0.727 175.442 176.094 0.125 0.000 1.061 138 V CA -0.833 61.662 62.300 0.326 0.000 0.913 138 V CB 2.876 34.844 31.823 0.242 0.000 1.005 138 V HN 0.033 nan 8.190 nan 0.000 0.428 139 I N 4.532 125.189 120.570 0.145 0.000 2.447 139 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 139 I C -0.409 175.812 176.117 0.174 0.000 1.023 139 I CA -0.313 60.995 61.300 0.012 0.000 1.083 139 I CB 1.658 39.559 38.000 -0.165 0.000 1.245 139 I HN 0.672 nan 8.210 nan 0.000 0.434 140 M N 6.762 126.384 119.600 0.036 0.000 2.393 140 M HA 0.437 4.917 4.480 -0.000 0.000 0.316 140 M C -1.635 174.496 176.300 -0.280 0.000 1.087 140 M CA -0.472 54.848 55.300 0.034 0.000 0.937 140 M CB 2.048 34.694 32.600 0.077 0.000 1.668 140 M HN 0.645 nan 8.290 nan 0.000 0.438 141 H N 4.643 123.434 119.070 -0.464 0.000 2.538 141 H HA 0.751 5.307 4.556 -0.000 0.000 0.353 141 H C -1.515 173.540 175.328 -0.455 0.000 1.109 141 H CA -0.621 54.864 56.048 -0.937 0.000 1.192 141 H CB 1.389 30.204 29.762 -1.578 0.000 1.555 141 H HN 0.975 nan 8.280 nan 0.000 0.518 142 C N 2.747 121.477 119.300 -0.951 0.000 3.318 142 C HA 0.417 4.877 4.460 -0.000 0.000 0.322 142 C C -0.484 174.229 174.990 -0.462 0.000 1.398 142 C CA -0.962 57.613 59.018 -0.738 0.000 1.339 142 C CB 1.051 28.633 27.740 -0.264 0.000 1.668 142 C HN 1.031 nan 8.230 nan 0.000 0.462 143 H N 1.103 119.952 119.070 -0.369 0.000 2.588 143 H HA 0.473 5.029 4.556 -0.000 0.000 0.223 143 H C 0.851 176.065 175.328 -0.191 0.000 1.804 143 H CA 0.076 56.015 56.048 -0.181 0.000 1.269 143 H CB 0.278 29.997 29.762 -0.071 0.000 1.670 143 H HN 0.911 nan 8.280 nan 0.000 0.539 144 A N 1.814 124.444 122.820 -0.317 0.000 2.505 144 A HA -0.015 4.305 4.320 -0.000 0.000 0.271 144 A C 1.566 179.012 177.584 -0.230 0.000 1.112 144 A CA -0.168 51.478 52.037 -0.652 0.000 0.781 144 A CB -0.046 18.441 19.000 -0.855 0.000 1.059 144 A HN 0.626 nan 8.150 nan 0.000 0.508 145 T N 2.669 117.198 114.554 -0.042 0.000 2.597 145 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 145 T C 1.787 176.527 174.700 0.067 0.000 1.053 145 T CA 2.072 64.216 62.100 0.073 0.000 1.165 145 T CB -0.303 68.652 68.868 0.145 0.000 0.863 145 T HN 0.778 nan 8.240 nan 0.000 0.427 146 N N 0.837 119.570 118.700 0.055 0.000 2.171 146 N HA 0.003 4.743 4.740 -0.000 0.000 0.184 146 N C 1.817 177.386 175.510 0.098 0.000 1.021 146 N CA 0.634 53.732 53.050 0.080 0.000 0.854 146 N CB -0.379 38.152 38.487 0.073 0.000 0.994 146 N HN 0.134 nan 8.380 nan 0.000 0.426 147 L N 1.973 123.218 121.223 0.036 0.000 2.042 147 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 147 L C 2.231 179.179 176.870 0.129 0.000 1.076 147 L CA 1.119 56.001 54.840 0.070 0.000 0.749 147 L CB -1.020 40.986 42.059 -0.088 0.000 0.893 147 L HN 0.131 nan 8.230 nan 0.000 0.432 148 I N -0.964 119.672 120.570 0.109 0.000 2.163 148 I HA -0.330 3.840 4.170 -0.000 0.000 0.243 148 I C 2.570 178.924 176.117 0.395 0.000 1.085 148 I CA 1.275 62.706 61.300 0.218 0.000 1.347 148 I CB -0.529 37.597 38.000 0.210 0.000 1.044 148 I HN 0.230 nan 8.210 nan 0.000 0.408 149 A N 0.927 123.936 122.820 0.315 0.000 1.908 149 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 149 A C 2.300 180.121 177.584 0.394 0.000 1.181 149 A CA 1.483 53.717 52.037 0.327 0.000 0.627 149 A CB -0.927 18.169 19.000 0.160 0.000 0.818 149 A HN 0.413 nan 8.150 nan 0.000 0.445 150 L N 0.148 121.560 121.223 0.314 0.000 2.191 150 L HA -0.145 4.195 4.340 -0.000 0.000 0.212 150 L C 2.762 179.847 176.870 0.358 0.000 1.103 150 L CA 1.651 56.657 54.840 0.276 0.000 0.769 150 L CB -0.889 41.300 42.059 0.217 0.000 0.908 150 L HN 0.677 nan 8.230 nan 0.000 0.438 151 T N -4.142 110.662 114.554 0.416 0.000 3.098 151 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 151 T C 1.153 175.964 174.700 0.183 0.000 1.145 151 T CA 0.793 63.040 62.100 0.244 0.000 1.092 151 T CB -0.389 68.404 68.868 -0.125 0.000 0.908 151 T HN 0.300 nan 8.240 nan 0.000 0.526 152 Y N -0.571 119.919 120.300 0.316 0.000 2.458 152 Y HA 0.561 5.111 4.550 0.000 0.000 0.256 152 Y C 1.865 177.850 175.900 0.142 0.000 1.159 152 Y CA -0.590 57.687 58.100 0.295 0.000 1.261 152 Y CB 0.679 39.243 38.460 0.173 0.000 1.119 152 Y HN 0.181 nan 8.280 nan 0.000 0.524 153 V N -1.267 118.779 119.914 0.220 0.000 3.332 153 V HA 0.174 4.294 4.120 -0.000 0.000 0.263 153 V C 0.186 176.241 176.094 -0.064 0.000 1.562 153 V CA 0.020 62.355 62.300 0.059 0.000 1.040 153 V CB 0.696 32.548 31.823 0.049 0.000 0.857 153 V HN -0.029 nan 8.190 nan 0.000 0.428 154 L N 0.507 121.682 121.223 -0.079 0.000 2.358 154 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 154 L C 0.410 177.258 176.870 -0.037 0.000 1.032 154 L CA -0.356 54.373 54.840 -0.185 0.000 0.805 154 L CB 1.242 43.002 42.059 -0.498 0.000 1.253 154 L HN 0.134 nan 8.230 nan 0.000 0.452 155 E N 1.088 121.259 120.200 -0.048 0.000 2.366 155 E HA -0.021 4.329 4.350 -0.000 0.000 0.266 155 E C -0.400 176.273 176.600 0.122 0.000 1.015 155 E CA -0.033 56.383 56.400 0.026 0.000 0.906 155 E CB 0.297 29.997 29.700 -0.001 0.000 0.979 155 E HN 0.454 nan 8.360 nan 0.000 0.443 156 N N 4.592 123.360 118.700 0.112 0.000 2.892 156 N HA -0.007 4.733 4.740 -0.000 0.000 0.300 156 N C -1.193 174.341 175.510 0.040 0.000 1.211 156 N CA 0.011 53.121 53.050 0.101 0.000 1.158 156 N CB 0.200 38.673 38.487 -0.023 0.000 1.455 156 N HN 0.371 nan 8.380 nan 0.000 0.524 157 D N -0.716 119.736 120.400 0.087 0.000 2.863 157 D HA 0.184 4.824 4.640 -0.000 0.000 0.245 157 D C 0.871 177.176 176.300 0.009 0.000 1.211 157 D CA -0.619 53.394 54.000 0.022 0.000 0.888 157 D CB 1.328 42.141 40.800 0.022 0.000 1.483 157 D HN -0.078 nan 8.370 nan 0.000 0.533 158 T N 2.067 116.584 114.554 -0.062 0.000 2.653 158 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 158 T C 1.801 176.446 174.700 -0.092 0.000 1.035 158 T CA 1.997 64.023 62.100 -0.123 0.000 1.154 158 T CB -0.283 68.499 68.868 -0.145 0.000 0.862 158 T HN 0.581 nan 8.240 nan 0.000 0.441 159 A N 0.798 123.585 122.820 -0.056 0.000 1.897 159 A HA 0.013 4.333 4.320 -0.000 0.000 0.215 159 A C 2.663 180.201 177.584 -0.077 0.000 1.181 159 A CA 1.648 53.641 52.037 -0.073 0.000 0.620 159 A CB -0.926 18.055 19.000 -0.030 0.000 0.821 159 A HN 0.469 nan 8.150 nan 0.000 0.443 160 V N -2.595 117.303 119.914 -0.026 0.000 2.488 160 V HA -0.095 4.025 4.120 -0.000 0.000 0.246 160 V C 2.103 178.178 176.094 -0.032 0.000 1.046 160 V CA 2.018 64.298 62.300 -0.033 0.000 1.053 160 V CB -0.753 31.052 31.823 -0.030 0.000 0.679 160 V HN 0.360 nan 8.190 nan 0.000 0.458 161 F N 2.072 121.950 119.950 -0.121 0.000 2.102 161 F HA -0.074 4.453 4.527 -0.000 0.000 0.298 161 F C 2.617 178.310 175.800 -0.178 0.000 1.105 161 F CA 2.498 60.426 58.000 -0.120 0.000 1.239 161 F CB -0.756 38.165 39.000 -0.132 0.000 0.991 161 F HN 0.168 nan 8.300 nan 0.000 0.474 162 T N -0.303 114.214 114.554 -0.062 0.000 2.684 162 T HA -0.288 4.062 4.350 -0.000 0.000 0.267 162 T C 1.967 176.314 174.700 -0.589 0.000 1.036 162 T CA 1.849 63.722 62.100 -0.377 0.000 1.148 162 T CB -0.327 68.176 68.868 -0.609 0.000 0.863 162 T HN 0.117 nan 8.240 nan 0.000 0.436 163 R N 0.914 121.175 120.500 -0.398 0.000 2.075 163 R HA -0.042 4.297 4.340 -0.000 0.000 0.232 163 R C 2.435 178.731 176.300 -0.006 0.000 1.126 163 R CA 1.305 57.296 56.100 -0.182 0.000 0.963 163 R CB -0.447 29.834 30.300 -0.032 0.000 0.858 163 R HN 0.168 nan 8.270 nan 0.000 0.435 164 Q N 0.562 120.343 119.800 -0.031 0.000 2.050 164 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 164 Q C 2.215 178.258 176.000 0.072 0.000 0.980 164 Q CA 1.740 57.552 55.803 0.016 0.000 0.840 164 Q CB -0.348 28.354 28.738 -0.060 0.000 0.898 164 Q HN 0.428 nan 8.270 nan 0.000 0.424 165 L N -1.310 119.974 121.223 0.101 0.000 2.083 165 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 165 L C 2.227 179.291 176.870 0.323 0.000 1.083 165 L CA 0.888 55.872 54.840 0.239 0.000 0.752 165 L CB -0.540 41.737 42.059 0.364 0.000 0.899 165 L HN 0.289 nan 8.230 nan 0.000 0.433 166 W N 0.902 122.272 121.300 0.117 0.000 2.374 166 W HA -0.143 4.517 4.660 -0.000 0.000 0.288 166 W C 2.489 178.992 176.519 -0.027 0.000 1.218 166 W CA 0.861 58.189 57.345 -0.028 0.000 1.245 166 W CB -0.626 28.815 29.460 -0.032 0.000 1.126 166 W HN 0.281 nan 8.180 nan 0.000 0.545 167 E N -1.243 119.098 120.200 0.234 0.000 2.216 167 E HA -0.041 4.309 4.350 -0.000 0.000 0.192 167 E C 2.339 178.980 176.600 0.068 0.000 0.988 167 E CA 0.908 57.383 56.400 0.125 0.000 0.834 167 E CB -0.550 29.209 29.700 0.098 0.000 0.772 167 E HN 0.182 nan 8.360 nan 0.000 0.479 168 G N 0.111 108.955 108.800 0.072 0.000 2.776 168 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.209 168 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.209 168 G C 0.257 175.179 174.900 0.036 0.000 1.145 168 G CA 0.142 45.261 45.100 0.031 0.000 0.791 168 G HN 0.021 nan 8.290 nan 0.000 0.530 169 S N -1.943 113.782 115.700 0.041 0.000 2.561 169 S HA 0.219 4.689 4.470 -0.000 0.000 0.292 169 S C 0.865 175.450 174.600 -0.026 0.000 1.107 169 S CA -0.491 57.718 58.200 0.015 0.000 0.969 169 S CB 0.839 64.062 63.200 0.038 0.000 1.150 169 S HN 0.090 nan 8.310 nan 0.000 0.451 170 T N 2.501 117.030 114.554 -0.042 0.000 2.680 170 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 170 T C 1.861 176.462 174.700 -0.166 0.000 1.033 170 T CA 2.190 64.238 62.100 -0.086 0.000 1.152 170 T CB -0.286 68.541 68.868 -0.069 0.000 0.859 170 T HN 0.858 nan 8.240 nan 0.000 0.452 171 E N 0.351 120.452 120.200 -0.164 0.000 2.338 171 E HA -0.094 4.256 4.350 -0.000 0.000 0.197 171 E C 2.133 178.543 176.600 -0.317 0.000 1.007 171 E CA 0.930 57.181 56.400 -0.248 0.000 0.849 171 E CB -0.800 28.805 29.700 -0.157 0.000 0.774 171 E HN 0.510 nan 8.360 nan 0.000 0.506 172 C N 1.343 120.460 119.300 -0.305 0.000 2.413 172 C HA -0.130 4.330 4.460 -0.000 0.000 0.276 172 C C 2.487 176.958 174.990 -0.865 0.000 1.248 172 C CA 0.489 59.146 59.018 -0.602 0.000 1.742 172 C CB -1.105 26.420 27.740 -0.360 0.000 2.017 172 C HN 0.546 nan 8.230 nan 0.000 0.481 173 L N 1.218 121.983 121.223 -0.765 0.000 2.042 173 L HA -0.117 4.223 4.340 -0.000 0.000 0.210 173 L C 2.437 178.946 176.870 -0.600 0.000 1.076 173 L CA 2.121 56.327 54.840 -1.057 0.000 0.749 173 L CB -1.140 40.303 42.059 -1.027 0.000 0.893 173 L HN 0.253 nan 8.230 nan 0.000 0.432 174 V N -0.985 118.634 119.914 -0.491 0.000 2.427 174 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 174 V C 2.664 178.621 176.094 -0.228 0.000 1.051 174 V CA 1.314 63.394 62.300 -0.367 0.000 1.048 174 V CB -0.371 31.115 31.823 -0.562 0.000 0.666 174 V HN 0.270 nan 8.190 nan 0.000 0.456 175 V N -0.045 119.725 119.914 -0.239 0.000 2.407 175 V HA -0.046 4.074 4.120 -0.000 0.000 0.245 175 V C 1.097 177.267 176.094 0.127 0.000 1.041 175 V CA 1.535 63.812 62.300 -0.038 0.000 1.040 175 V CB -0.463 31.382 31.823 0.036 0.000 0.671 175 V HN 0.721 nan 8.190 nan 0.000 0.455 176 F N -0.975 119.038 119.950 0.105 0.000 2.584 176 F HA 0.540 5.067 4.527 -0.000 0.000 0.328 176 F C -1.858 174.134 175.800 0.319 0.000 1.407 176 F CA -2.700 55.413 58.000 0.188 0.000 1.145 176 F CB 0.049 39.161 39.000 0.187 0.000 1.440 176 F HN -0.045 nan 8.300 nan 0.000 0.580 177 P HA -0.145 nan 4.420 nan 0.000 0.222 177 P C 0.389 177.946 177.300 0.429 0.000 1.147 177 P CA 1.310 64.528 63.100 0.196 0.000 0.790 177 P CB 0.377 32.096 31.700 0.032 0.000 0.780 178 D N -0.436 120.195 120.400 0.385 0.000 2.349 178 D HA 0.165 4.805 4.640 -0.000 0.000 0.224 178 D C 1.450 178.050 176.300 0.499 0.000 1.029 178 D CA 0.881 55.096 54.000 0.359 0.000 0.879 178 D CB -0.033 40.896 40.800 0.215 0.000 0.906 178 D HN 0.179 nan 8.370 nan 0.000 0.528 179 G N 0.545 109.684 108.800 0.564 0.000 2.750 179 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.228 179 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.228 179 G C -0.389 174.573 174.900 0.103 0.000 1.367 179 G CA -0.222 45.080 45.100 0.336 0.000 0.871 179 G HN 0.561 nan 8.290 nan 0.000 0.560 180 V N 0.171 119.962 119.914 -0.205 0.000 2.487 180 V HA 0.867 4.987 4.120 -0.000 0.000 0.298 180 V C 0.736 176.458 176.094 -0.621 0.000 1.028 180 V CA 0.681 62.752 62.300 -0.382 0.000 0.860 180 V CB 1.375 32.966 31.823 -0.387 0.000 0.991 180 V HN 2.318 nan 8.190 nan 0.000 0.427 181 G N 6.666 115.004 108.800 -0.769 0.000 2.415 181 G HA2 0.584 4.544 3.960 -0.000 0.000 0.269 181 G HA3 0.584 4.544 3.960 -0.000 0.000 0.269 181 G C -0.511 174.171 174.900 -0.365 0.000 1.209 181 G CA -0.623 44.087 45.100 -0.650 0.000 0.835 181 G HN 0.804 nan 8.290 nan 0.000 0.534 182 I N 2.042 122.435 120.570 -0.295 0.000 2.404 182 I HA 0.381 4.551 4.170 -0.000 0.000 0.293 182 I C 0.131 176.140 176.117 -0.179 0.000 0.992 182 I CA -0.686 60.450 61.300 -0.273 0.000 1.149 182 I CB 1.315 39.133 38.000 -0.303 0.000 1.315 182 I HN 0.220 nan 8.210 nan 0.000 0.446 183 L N 6.436 127.561 121.223 -0.163 0.000 2.416 183 L HA 0.497 4.837 4.340 -0.000 0.000 0.262 183 L C -1.973 174.789 176.870 -0.179 0.000 1.093 183 L CA -1.644 53.094 54.840 -0.169 0.000 0.801 183 L CB 1.256 43.180 42.059 -0.226 0.000 1.191 183 L HN 0.362 nan 8.230 nan 0.000 0.459 184 P HA -0.052 nan 4.420 nan 0.000 0.274 184 P C -0.983 176.254 177.300 -0.105 0.000 1.237 184 P CA -0.495 62.551 63.100 -0.089 0.000 0.793 184 P CB 0.404 32.077 31.700 -0.046 0.000 0.977 185 W N 3.091 124.268 121.300 -0.205 0.000 2.231 185 W HA 0.193 4.853 4.660 0.000 0.000 0.341 185 W C -0.567 175.839 176.519 -0.189 0.000 1.298 185 W CA 0.567 57.800 57.345 -0.186 0.000 1.266 185 W CB 0.113 29.576 29.460 0.006 0.000 1.172 185 W HN 0.225 nan 8.180 nan 0.000 0.568 186 M N 5.112 124.041 119.600 -1.118 0.000 2.631 186 M HA 0.263 4.743 4.480 -0.000 0.000 0.288 186 M C -0.806 174.510 176.300 -1.641 0.000 1.260 186 M CA -1.382 53.302 55.300 -1.026 0.000 0.842 186 M CB 1.609 33.782 32.600 -0.712 0.000 1.743 186 M HN -0.054 nan 8.290 nan 0.000 0.461 187 V N 3.803 123.161 119.914 -0.926 0.000 2.529 187 V HA 0.145 4.265 4.120 -0.000 0.000 0.292 187 V C -1.860 173.910 176.094 -0.540 0.000 1.028 187 V CA -0.728 61.198 62.300 -0.623 0.000 1.074 187 V CB -0.017 31.704 31.823 -0.170 0.000 0.958 187 V HN 0.596 nan 8.190 nan 0.000 0.481 188 P HA 0.277 nan 4.420 nan 0.000 0.276 188 P C 0.652 177.898 177.300 -0.090 0.000 1.252 188 P CA 0.547 63.497 63.100 -0.251 0.000 0.802 188 P CB 0.998 32.774 31.700 0.127 0.000 1.035 189 G N -0.450 108.338 108.800 -0.020 0.000 2.143 189 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.248 189 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.248 189 G C 0.238 175.122 174.900 -0.028 0.000 0.991 189 G CA 0.476 45.594 45.100 0.030 0.000 0.689 189 G HN 0.940 nan 8.290 nan 0.000 0.522 190 T N -3.642 110.855 114.554 -0.094 0.000 2.938 190 T HA 0.640 4.990 4.350 -0.000 0.000 0.285 190 T C 0.718 175.363 174.700 -0.092 0.000 1.028 190 T CA 0.311 62.355 62.100 -0.093 0.000 1.005 190 T CB 1.869 70.657 68.868 -0.134 0.000 1.157 190 T HN -0.120 nan 8.240 nan 0.000 0.550 191 D N 0.059 120.416 120.400 -0.072 0.000 2.183 191 D HA 0.006 4.646 4.640 -0.000 0.000 0.203 191 D C 1.750 177.993 176.300 -0.095 0.000 0.969 191 D CA 0.914 54.877 54.000 -0.062 0.000 0.842 191 D CB 0.061 40.837 40.800 -0.040 0.000 0.957 191 D HN 0.665 nan 8.370 nan 0.000 0.484 192 E N 0.491 120.618 120.200 -0.121 0.000 2.047 192 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 192 E C 2.004 178.477 176.600 -0.213 0.000 0.987 192 E CA 0.412 56.725 56.400 -0.145 0.000 0.799 192 E CB -0.189 29.425 29.700 -0.143 0.000 0.752 192 E HN 0.310 nan 8.360 nan 0.000 0.449 193 I N 0.371 120.761 120.570 -0.300 0.000 2.394 193 I HA -0.142 4.028 4.170 -0.000 0.000 0.251 193 I C 1.989 177.915 176.117 -0.318 0.000 1.136 193 I CA 1.148 62.169 61.300 -0.464 0.000 1.425 193 I CB -0.262 37.266 38.000 -0.787 0.000 1.079 193 I HN 0.197 nan 8.210 nan 0.000 0.425 194 G N -0.090 108.594 108.800 -0.194 0.000 2.480 194 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.216 194 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.216 194 G C 1.460 176.293 174.900 -0.113 0.000 1.200 194 G CA 0.851 45.880 45.100 -0.118 0.000 0.782 194 G HN 0.355 nan 8.290 nan 0.000 0.554 195 Q N 0.141 119.881 119.800 -0.101 0.000 2.061 195 Q HA 0.017 4.357 4.340 -0.000 0.000 0.204 195 Q C 2.887 178.830 176.000 -0.095 0.000 0.984 195 Q CA 2.014 57.770 55.803 -0.078 0.000 0.846 195 Q CB -0.446 28.250 28.738 -0.070 0.000 0.902 195 Q HN 0.449 nan 8.270 nan 0.000 0.421 196 A N -0.786 121.953 122.820 -0.135 0.000 1.933 196 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 196 A C 2.216 179.730 177.584 -0.117 0.000 1.175 196 A CA 1.914 53.870 52.037 -0.135 0.000 0.628 196 A CB -0.868 18.019 19.000 -0.189 0.000 0.814 196 A HN 0.431 nan 8.150 nan 0.000 0.444 197 T N 0.222 114.693 114.554 -0.137 0.000 2.737 197 T HA 0.014 4.364 4.350 -0.000 0.000 0.265 197 T C 2.253 176.883 174.700 -0.116 0.000 1.038 197 T CA 1.489 63.513 62.100 -0.128 0.000 1.144 197 T CB -0.443 68.286 68.868 -0.232 0.000 0.866 197 T HN 0.590 nan 8.240 nan 0.000 0.434 198 A N 1.248 124.007 122.820 -0.101 0.000 1.940 198 A HA -0.164 4.156 4.320 -0.000 0.000 0.219 198 A C 2.330 179.892 177.584 -0.037 0.000 1.176 198 A CA 1.384 53.386 52.037 -0.058 0.000 0.631 198 A CB -0.630 18.352 19.000 -0.031 0.000 0.814 198 A HN 0.413 nan 8.150 nan 0.000 0.446 199 Q N -0.706 119.070 119.800 -0.040 0.000 2.050 199 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 199 Q C 1.928 177.920 176.000 -0.013 0.000 0.980 199 Q CA 1.585 57.371 55.803 -0.028 0.000 0.840 199 Q CB -0.187 28.529 28.738 -0.037 0.000 0.898 199 Q HN 0.658 nan 8.270 nan 0.000 0.424 200 E N -0.063 120.136 120.200 -0.003 0.000 2.153 200 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 200 E C 1.833 178.484 176.600 0.086 0.000 0.988 200 E CA 0.617 57.061 56.400 0.073 0.000 0.811 200 E CB -0.063 29.670 29.700 0.055 0.000 0.746 200 E HN 0.348 nan 8.360 nan 0.000 0.466 201 M N 0.583 120.193 119.600 0.016 0.000 2.539 201 M HA -0.130 4.349 4.480 -0.000 0.000 0.261 201 M C 1.702 177.995 176.300 -0.012 0.000 1.069 201 M CA 1.199 56.503 55.300 0.006 0.000 1.081 201 M CB -0.604 31.984 32.600 -0.020 0.000 1.412 201 M HN 0.117 nan 8.290 nan 0.000 0.482 202 Q N -0.518 119.263 119.800 -0.032 0.000 2.311 202 Q HA -0.087 4.253 4.340 -0.000 0.000 0.203 202 Q C 1.377 177.315 176.000 -0.104 0.000 0.954 202 Q CA 0.904 56.679 55.803 -0.047 0.000 0.885 202 Q CB 0.177 28.891 28.738 -0.040 0.000 0.963 202 Q HN 0.470 nan 8.270 nan 0.000 0.471 203 K N -0.988 119.286 120.400 -0.209 0.000 2.412 203 K HA 0.172 4.492 4.320 -0.000 0.000 0.202 203 K C -0.452 175.777 176.600 -0.619 0.000 1.102 203 K CA 0.127 56.149 56.287 -0.442 0.000 1.027 203 K CB 0.845 32.960 32.500 -0.641 0.000 0.931 203 K HN 0.153 nan 8.250 nan 0.000 0.557 204 H N -1.804 117.273 119.070 0.013 0.000 2.946 204 H HA 0.152 4.708 4.556 -0.000 0.000 0.365 204 H C 0.278 175.611 175.328 0.009 0.000 1.197 204 H CA -0.709 55.351 56.048 0.021 0.000 1.131 204 H CB 1.931 31.686 29.762 -0.011 0.000 1.849 204 H HN -0.076 nan 8.280 nan 0.000 0.555 205 S N 0.574 116.369 115.700 0.158 0.000 2.540 205 S HA 0.210 4.680 4.470 -0.000 0.000 0.218 205 S C -0.093 174.517 174.600 0.016 0.000 0.977 205 S CA -0.050 58.197 58.200 0.078 0.000 0.918 205 S CB 0.350 63.606 63.200 0.094 0.000 0.806 205 S HN 0.184 nan 8.310 nan 0.000 0.496 206 L N 2.086 123.298 121.223 -0.018 0.000 2.365 206 L HA 0.719 5.059 4.340 -0.000 0.000 0.273 206 L C -0.979 175.799 176.870 -0.152 0.000 1.000 206 L CA -0.994 53.761 54.840 -0.142 0.000 0.819 206 L CB 1.951 43.827 42.059 -0.305 0.000 1.284 206 L HN 0.098 nan 8.230 nan 0.000 0.418 207 V N 4.679 124.496 119.914 -0.162 0.000 2.760 207 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 207 V C -0.356 175.615 176.094 -0.205 0.000 1.077 207 V CA -0.679 61.518 62.300 -0.171 0.000 0.910 207 V CB 2.381 34.135 31.823 -0.116 0.000 1.008 207 V HN 0.515 nan 8.190 nan 0.000 0.424 208 L N 3.000 124.087 121.223 -0.227 0.000 2.331 208 L HA 0.569 4.909 4.340 -0.000 0.000 0.275 208 L C -1.336 175.539 176.870 0.009 0.000 1.022 208 L CA -0.408 54.293 54.840 -0.232 0.000 0.812 208 L CB 2.034 43.810 42.059 -0.472 0.000 1.257 208 L HN 0.597 nan 8.230 nan 0.000 0.435 209 W N 3.281 124.423 121.300 -0.263 0.000 2.338 209 W HA 0.398 5.058 4.660 -0.000 0.000 0.315 209 W C -2.234 174.131 176.519 -0.256 0.000 1.005 209 W CA -3.032 54.142 57.345 -0.285 0.000 1.380 209 W CB 0.565 29.838 29.460 -0.313 0.000 1.235 209 W HN 0.135 nan 8.180 nan 0.000 0.409 210 P HA -0.078 nan 4.420 nan 0.000 0.264 210 P C 0.099 177.116 177.300 -0.471 0.000 1.179 210 P CA 0.794 63.508 63.100 -0.644 0.000 0.763 210 P CB 0.138 31.172 31.700 -1.110 0.000 0.806 211 F N -1.759 118.160 119.950 -0.051 0.000 3.069 211 F HA -0.316 4.211 4.527 0.000 0.000 0.285 211 F C 1.062 177.013 175.800 0.251 0.000 0.827 211 F CA 0.970 58.987 58.000 0.029 0.000 1.108 211 F CB -2.190 36.813 39.000 0.006 0.000 1.252 211 F HN 0.613 nan 8.300 nan 0.000 0.483 212 H N -1.617 117.568 119.070 0.191 0.000 1.997 212 H HA 0.558 5.114 4.556 -0.000 0.000 0.148 212 H C 1.251 176.577 175.328 -0.002 0.000 1.058 212 H CA 0.400 56.524 56.048 0.126 0.000 1.092 212 H CB 1.234 31.164 29.762 0.281 0.000 0.873 212 H HN 0.217 nan 8.280 nan 0.000 0.301 213 G N 0.732 109.718 108.800 0.309 0.000 2.393 213 G HA2 0.352 4.311 3.960 -0.000 0.000 0.264 213 G HA3 0.352 4.311 3.960 -0.000 0.000 0.264 213 G C -1.929 172.939 174.900 -0.053 0.000 1.221 213 G CA 0.103 45.277 45.100 0.123 0.000 0.912 213 G HN 0.411 nan 8.290 nan 0.000 0.483 214 V N -0.671 119.144 119.914 -0.165 0.000 3.078 214 V HA 0.907 5.027 4.120 -0.000 0.000 0.311 214 V C -1.721 174.215 176.094 -0.264 0.000 1.138 214 V CA -0.982 61.171 62.300 -0.244 0.000 1.007 214 V CB 2.013 33.647 31.823 -0.316 0.000 1.045 214 V HN 0.705 nan 8.190 nan 0.000 0.432 215 F N 2.322 122.019 119.950 -0.423 0.000 2.540 215 F HA 0.884 5.411 4.527 -0.000 0.000 0.317 215 F C 0.559 176.190 175.800 -0.280 0.000 1.104 215 F CA -0.017 57.751 58.000 -0.387 0.000 0.913 215 F CB 2.434 41.121 39.000 -0.522 0.000 1.170 215 F HN 0.711 nan 8.300 nan 0.000 0.450 216 G N 0.680 109.420 108.800 -0.100 0.000 2.619 216 G HA2 0.566 4.526 3.960 -0.000 0.000 0.296 216 G HA3 0.566 4.526 3.960 -0.000 0.000 0.296 216 G C -1.779 173.107 174.900 -0.024 0.000 1.334 216 G CA -0.810 44.248 45.100 -0.070 0.000 0.934 216 G HN 0.608 nan 8.290 nan 0.000 0.476 217 S N -1.199 114.502 115.700 0.001 0.000 2.548 217 S HA 0.922 5.392 4.470 -0.000 0.000 0.286 217 S C -0.056 174.578 174.600 0.056 0.000 1.098 217 S CA 0.187 58.397 58.200 0.017 0.000 0.930 217 S CB 1.690 64.892 63.200 0.004 0.000 1.070 217 S HN 1.838 nan 8.310 nan 0.000 0.480 218 G N 2.455 111.305 108.800 0.083 0.000 2.559 218 G HA2 0.512 4.472 3.960 -0.000 0.000 0.291 218 G HA3 0.512 4.472 3.960 -0.000 0.000 0.291 218 G C -2.871 172.099 174.900 0.116 0.000 1.424 218 G CA -0.875 44.285 45.100 0.099 0.000 0.786 218 G HN 0.407 nan 8.290 nan 0.000 0.485 219 P HA 0.057 nan 4.420 nan 0.000 0.217 219 P C 1.011 178.383 177.300 0.120 0.000 1.151 219 P CA 1.655 64.816 63.100 0.102 0.000 0.828 219 P CB 0.129 31.876 31.700 0.077 0.000 0.788 220 T N -4.917 109.714 114.554 0.127 0.000 2.887 220 T HA 0.370 4.720 4.350 -0.000 0.000 0.292 220 T C 0.825 175.633 174.700 0.179 0.000 1.087 220 T CA -0.845 61.344 62.100 0.149 0.000 1.009 220 T CB 0.756 69.687 68.868 0.105 0.000 1.203 220 T HN -0.308 nan 8.240 nan 0.000 0.518 221 L N 0.995 122.342 121.223 0.207 0.000 2.013 221 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 221 L C 2.211 179.205 176.870 0.207 0.000 1.073 221 L CA 1.925 56.892 54.840 0.211 0.000 0.753 221 L CB -1.398 40.785 42.059 0.206 0.000 0.890 221 L HN 0.765 nan 8.230 nan 0.000 0.432 222 D N -0.665 119.830 120.400 0.158 0.000 2.117 222 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 222 D C 2.099 178.519 176.300 0.200 0.000 0.987 222 D CA 1.022 55.112 54.000 0.151 0.000 0.829 222 D CB 0.067 40.921 40.800 0.089 0.000 0.961 222 D HN 0.445 nan 8.370 nan 0.000 0.460 223 E N 0.073 120.371 120.200 0.163 0.000 2.152 223 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 223 E C 2.000 178.702 176.600 0.171 0.000 0.983 223 E CA 0.792 57.285 56.400 0.155 0.000 0.818 223 E CB -0.294 29.479 29.700 0.121 0.000 0.758 223 E HN 0.269 nan 8.360 nan 0.000 0.467 224 T N 1.348 116.011 114.554 0.182 0.000 2.812 224 T HA -0.102 4.248 4.350 -0.000 0.000 0.264 224 T C 1.604 176.415 174.700 0.185 0.000 1.042 224 T CA 0.833 63.026 62.100 0.156 0.000 1.140 224 T CB -0.431 68.529 68.868 0.154 0.000 0.870 224 T HN 0.158 nan 8.240 nan 0.000 0.445 225 F N 2.065 122.089 119.950 0.123 0.000 2.134 225 F HA 0.016 4.543 4.527 -0.000 0.000 0.299 225 F C 2.428 178.331 175.800 0.171 0.000 1.097 225 F CA 1.338 59.438 58.000 0.166 0.000 1.264 225 F CB -0.637 38.462 39.000 0.165 0.000 1.001 225 F HN 0.189 nan 8.300 nan 0.000 0.479 226 G N 0.593 109.641 108.800 0.414 0.000 2.442 226 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 226 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 226 G C 1.533 176.533 174.900 0.166 0.000 1.141 226 G CA 1.058 46.333 45.100 0.292 0.000 0.763 226 G HN 0.448 nan 8.290 nan 0.000 0.554 227 L N 0.563 121.862 121.223 0.126 0.000 2.027 227 L HA 0.126 4.466 4.340 -0.000 0.000 0.206 227 L C 2.636 179.501 176.870 -0.008 0.000 1.074 227 L CA 1.386 56.286 54.840 0.099 0.000 0.745 227 L CB -0.395 41.713 42.059 0.081 0.000 0.898 227 L HN 0.247 nan 8.230 nan 0.000 0.433 228 I N -0.304 120.201 120.570 -0.108 0.000 2.252 228 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 228 I C 2.135 178.092 176.117 -0.268 0.000 1.102 228 I CA 1.490 62.623 61.300 -0.279 0.000 1.385 228 I CB -0.470 37.287 38.000 -0.404 0.000 1.064 228 I HN 0.343 nan 8.210 nan 0.000 0.414 229 D N 0.547 120.872 120.400 -0.126 0.000 2.144 229 D HA -0.155 4.485 4.640 -0.000 0.000 0.199 229 D C 2.094 178.456 176.300 0.103 0.000 0.984 229 D CA 1.447 55.503 54.000 0.093 0.000 0.834 229 D CB 0.070 41.015 40.800 0.242 0.000 0.955 229 D HN 0.182 nan 8.370 nan 0.000 0.465 230 T N -0.334 114.291 114.554 0.119 0.000 2.708 230 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 230 T C 1.958 176.783 174.700 0.207 0.000 1.037 230 T CA 1.638 63.849 62.100 0.185 0.000 1.146 230 T CB -0.519 68.504 68.868 0.258 0.000 0.865 230 T HN 0.231 nan 8.240 nan 0.000 0.435 231 A N 1.454 124.354 122.820 0.134 0.000 1.940 231 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 231 A C 2.184 179.765 177.584 -0.006 0.000 1.176 231 A CA 2.057 54.107 52.037 0.022 0.000 0.631 231 A CB -0.576 18.212 19.000 -0.352 0.000 0.814 231 A HN 0.507 nan 8.150 nan 0.000 0.446 232 E N 0.026 120.172 120.200 -0.090 0.000 2.208 232 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 232 E C 1.861 178.491 176.600 0.050 0.000 0.988 232 E CA 1.529 57.874 56.400 -0.090 0.000 0.828 232 E CB -0.107 29.424 29.700 -0.282 0.000 0.763 232 E HN 0.443 nan 8.360 nan 0.000 0.478 233 K N -0.010 120.448 120.400 0.096 0.000 2.057 233 K HA 0.016 4.336 4.320 -0.000 0.000 0.206 233 K C 2.173 178.824 176.600 0.085 0.000 1.050 233 K CA 1.602 57.953 56.287 0.108 0.000 0.935 233 K CB -0.887 31.683 32.500 0.116 0.000 0.715 233 K HN 0.085 nan 8.250 nan 0.000 0.439 234 S N -0.420 115.343 115.700 0.105 0.000 2.368 234 S HA -0.079 4.391 4.470 -0.000 0.000 0.225 234 S C 1.948 176.587 174.600 0.064 0.000 1.030 234 S CA 1.329 59.589 58.200 0.100 0.000 0.999 234 S CB -0.562 62.747 63.200 0.182 0.000 0.844 234 S HN 0.464 nan 8.310 nan 0.000 0.459 235 A N 0.802 123.666 122.820 0.073 0.000 1.933 235 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 235 A C 2.142 179.750 177.584 0.040 0.000 1.175 235 A CA 1.782 53.857 52.037 0.064 0.000 0.628 235 A CB -0.877 18.169 19.000 0.077 0.000 0.814 235 A HN 0.733 nan 8.150 nan 0.000 0.444 236 Q N -0.171 119.658 119.800 0.048 0.000 2.084 236 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 236 Q C 1.936 177.940 176.000 0.007 0.000 0.978 236 Q CA 1.929 57.758 55.803 0.043 0.000 0.844 236 Q CB -0.216 28.562 28.738 0.068 0.000 0.898 236 Q HN 0.416 nan 8.270 nan 0.000 0.426 237 V N 1.217 121.128 119.914 -0.004 0.000 2.295 237 V HA -0.301 3.819 4.120 -0.000 0.000 0.246 237 V C 2.387 178.406 176.094 -0.125 0.000 1.049 237 V CA 1.691 63.964 62.300 -0.044 0.000 1.024 237 V CB -0.602 31.203 31.823 -0.031 0.000 0.648 237 V HN 0.401 nan 8.190 nan 0.000 0.447 238 L N -0.389 120.736 121.223 -0.164 0.000 2.042 238 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 238 L C 2.500 179.140 176.870 -0.384 0.000 1.076 238 L CA 1.232 55.823 54.840 -0.415 0.000 0.749 238 L CB -0.803 41.070 42.059 -0.310 0.000 0.893 238 L HN 0.198 nan 8.230 nan 0.000 0.432 239 V N -0.022 119.834 119.914 -0.096 0.000 2.392 239 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 239 V C 2.482 178.569 176.094 -0.012 0.000 1.059 239 V CA 1.825 64.136 62.300 0.019 0.000 1.051 239 V CB -0.539 31.323 31.823 0.064 0.000 0.658 239 V HN 0.430 nan 8.190 nan 0.000 0.455 240 K N -0.489 119.881 120.400 -0.050 0.000 2.062 240 K HA -0.082 4.238 4.320 -0.000 0.000 0.205 240 K C 2.055 178.620 176.600 -0.060 0.000 1.051 240 K CA 1.178 57.445 56.287 -0.033 0.000 0.941 240 K CB -0.349 32.134 32.500 -0.029 0.000 0.719 240 K HN 0.304 nan 8.250 nan 0.000 0.440 241 V N 0.783 120.606 119.914 -0.152 0.000 2.343 241 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 241 V C 1.899 177.944 176.094 -0.082 0.000 1.051 241 V CA 1.713 63.914 62.300 -0.164 0.000 1.036 241 V CB -0.620 31.034 31.823 -0.283 0.000 0.654 241 V HN 0.312 nan 8.190 nan 0.000 0.451 242 Y N 0.130 120.430 120.300 -0.001 0.000 2.242 242 Y HA -0.172 4.377 4.550 -0.000 0.000 0.291 242 Y C 2.775 178.674 175.900 -0.000 0.000 1.137 242 Y CA 0.945 59.043 58.100 -0.004 0.000 1.181 242 Y CB -0.284 38.171 38.460 -0.009 0.000 0.989 242 Y HN 0.188 nan 8.280 nan 0.000 0.527 243 S N -0.031 115.750 115.700 0.135 0.000 2.474 243 S HA -0.127 4.343 4.470 -0.000 0.000 0.235 243 S C 1.530 176.162 174.600 0.053 0.000 0.997 243 S CA 1.000 59.247 58.200 0.078 0.000 0.949 243 S CB -0.227 63.003 63.200 0.050 0.000 0.766 243 S HN 0.440 nan 8.310 nan 0.000 0.517 244 M N 0.223 119.850 119.600 0.045 0.000 2.431 244 M HA 0.203 4.683 4.480 -0.000 0.000 0.237 244 M C 1.429 177.753 176.300 0.040 0.000 1.130 244 M CA 0.305 55.623 55.300 0.030 0.000 1.002 244 M CB 0.529 33.136 32.600 0.012 0.000 1.524 244 M HN 0.484 nan 8.290 nan 0.000 0.482 245 G N 0.094 108.933 108.800 0.065 0.000 2.211 245 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.201 245 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.201 245 G C 0.356 175.310 174.900 0.090 0.000 0.997 245 G CA -0.368 44.770 45.100 0.062 0.000 0.652 245 G HN 0.874 nan 8.290 nan 0.000 0.500 246 G N -0.754 108.123 108.800 0.128 0.000 2.497 246 G HA2 0.308 4.268 3.960 -0.000 0.000 0.686 246 G HA3 0.308 4.268 3.960 -0.000 0.000 0.686 246 G C -0.137 174.823 174.900 0.101 0.000 1.288 246 G CA -0.130 45.083 45.100 0.188 0.000 0.899 246 G HN 0.978 nan 8.290 nan 0.000 0.608 247 M N 1.001 120.667 119.600 0.110 0.000 2.246 247 M HA 0.209 4.689 4.480 -0.000 0.000 0.350 247 M C 1.615 177.941 176.300 0.043 0.000 1.406 247 M CA 0.553 55.883 55.300 0.051 0.000 1.089 247 M CB 0.936 33.571 32.600 0.057 0.000 1.782 247 M HN 0.714 nan 8.290 nan 0.000 0.457 248 K N 2.838 123.254 120.400 0.026 0.000 2.354 248 K HA 0.088 4.408 4.320 -0.000 0.000 0.194 248 K C 0.002 176.614 176.600 0.020 0.000 1.045 248 K CA 0.415 56.716 56.287 0.023 0.000 1.026 248 K CB 0.726 33.237 32.500 0.019 0.000 0.866 248 K HN 0.741 nan 8.250 nan 0.000 0.530 249 Q N -0.106 119.705 119.800 0.018 0.000 2.534 249 Q HA 0.363 4.703 4.340 -0.000 0.000 0.290 249 Q C -1.284 174.727 176.000 0.017 0.000 0.991 249 Q CA -0.741 55.073 55.803 0.017 0.000 0.783 249 Q CB 1.902 30.648 28.738 0.014 0.000 1.470 249 Q HN 0.016 nan 8.270 nan 0.000 0.406 250 T N -0.665 113.901 114.554 0.021 0.000 2.677 250 T HA 0.496 4.846 4.350 -0.000 0.000 0.305 250 T C -1.164 173.552 174.700 0.027 0.000 1.569 250 T CA -0.694 61.420 62.100 0.023 0.000 0.984 250 T CB 0.996 69.883 68.868 0.033 0.000 1.629 250 T HN 0.553 nan 8.240 nan 0.000 0.494 251 I N 3.529 124.118 120.570 0.033 0.000 2.517 251 I HA 0.269 4.439 4.170 -0.000 0.000 0.285 251 I C 1.205 177.349 176.117 0.045 0.000 1.106 251 I CA -0.230 61.090 61.300 0.032 0.000 1.402 251 I CB 1.009 39.028 38.000 0.031 0.000 1.399 251 I HN 0.672 nan 8.210 nan 0.000 0.535 252 S N 6.605 122.327 115.700 0.036 0.000 2.669 252 S HA 0.299 4.769 4.470 -0.000 0.000 0.270 252 S C 1.189 175.818 174.600 0.049 0.000 1.225 252 S CA -0.668 57.557 58.200 0.043 0.000 0.991 252 S CB 1.644 64.863 63.200 0.031 0.000 0.987 252 S HN 0.716 nan 8.310 nan 0.000 0.552 253 R N 0.505 121.039 120.500 0.057 0.000 2.083 253 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 253 R C 2.233 178.556 176.300 0.038 0.000 1.137 253 R CA 2.063 58.201 56.100 0.063 0.000 0.951 253 R CB -0.684 29.656 30.300 0.065 0.000 0.851 253 R HN 0.955 nan 8.270 nan 0.000 0.434 254 E N 0.316 120.533 120.200 0.028 0.000 2.058 254 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 254 E C 1.704 178.309 176.600 0.008 0.000 0.997 254 E CA 1.714 58.124 56.400 0.017 0.000 0.801 254 E CB 0.053 29.763 29.700 0.016 0.000 0.746 254 E HN 0.464 nan 8.360 nan 0.000 0.450 255 E N 0.323 120.528 120.200 0.009 0.000 2.077 255 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 255 E C 2.312 178.899 176.600 -0.021 0.000 0.989 255 E CA 1.040 57.440 56.400 -0.001 0.000 0.800 255 E CB -0.085 29.618 29.700 0.004 0.000 0.746 255 E HN 0.307 nan 8.360 nan 0.000 0.452 256 L N 0.629 121.836 121.223 -0.026 0.000 2.042 256 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 256 L C 2.430 179.239 176.870 -0.102 0.000 1.076 256 L CA 1.044 55.830 54.840 -0.091 0.000 0.749 256 L CB -0.394 41.630 42.059 -0.059 0.000 0.893 256 L HN 0.178 nan 8.230 nan 0.000 0.432 257 I N -0.277 120.265 120.570 -0.046 0.000 2.252 257 I HA -0.268 3.902 4.170 -0.000 0.000 0.245 257 I C 2.779 178.879 176.117 -0.028 0.000 1.102 257 I CA 1.185 62.464 61.300 -0.035 0.000 1.385 257 I CB -0.439 37.557 38.000 -0.006 0.000 1.064 257 I HN 0.185 nan 8.210 nan 0.000 0.414 258 A N 0.478 123.288 122.820 -0.016 0.000 1.933 258 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 258 A C 2.248 179.836 177.584 0.007 0.000 1.175 258 A CA 1.503 53.535 52.037 -0.007 0.000 0.628 258 A CB -0.758 18.241 19.000 -0.002 0.000 0.814 258 A HN 0.384 nan 8.150 nan 0.000 0.444 259 L N 0.005 121.232 121.223 0.007 0.000 2.017 259 L HA -0.024 4.316 4.340 -0.000 0.000 0.208 259 L C 2.439 179.360 176.870 0.085 0.000 1.073 259 L CA 2.318 57.194 54.840 0.060 0.000 0.745 259 L CB -1.001 41.032 42.059 -0.044 0.000 0.894 259 L HN 0.301 nan 8.230 nan 0.000 0.432 260 G N -1.069 107.711 108.800 -0.034 0.000 2.422 260 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 260 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 260 G C 1.720 176.629 174.900 0.014 0.000 1.146 260 G CA 0.736 45.812 45.100 -0.039 0.000 0.769 260 G HN 0.353 nan 8.290 nan 0.000 0.547 261 K N -0.024 120.374 120.400 -0.002 0.000 2.002 261 K HA -0.093 4.226 4.320 -0.000 0.000 0.209 261 K C 2.608 179.183 176.600 -0.041 0.000 1.048 261 K CA 1.308 57.585 56.287 -0.017 0.000 0.930 261 K CB -0.117 32.369 32.500 -0.023 0.000 0.714 261 K HN 0.175 nan 8.250 nan 0.000 0.438 262 R N 0.431 120.899 120.500 -0.053 0.000 2.120 262 R HA -0.093 4.247 4.340 -0.000 0.000 0.234 262 R C 1.278 177.337 176.300 -0.402 0.000 1.123 262 R CA 1.454 57.417 56.100 -0.228 0.000 0.975 262 R CB -0.248 29.890 30.300 -0.271 0.000 0.866 262 R HN 0.068 nan 8.270 nan 0.000 0.446 263 F N 0.087 120.001 119.950 -0.060 0.000 2.660 263 F HA 0.367 4.894 4.527 -0.000 0.000 0.302 263 F C 1.218 176.991 175.800 -0.046 0.000 1.103 263 F CA 0.302 58.270 58.000 -0.054 0.000 1.340 263 F CB 0.491 39.449 39.000 -0.070 0.000 1.048 263 F HN 0.244 nan 8.300 nan 0.000 0.551 264 G N 1.608 110.432 108.800 0.040 0.000 2.338 264 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.296 264 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.296 264 G C -0.469 174.455 174.900 0.040 0.000 1.040 264 G CA 0.244 45.357 45.100 0.022 0.000 1.004 264 G HN 0.250 nan 8.290 nan 0.000 0.509 265 V N -0.034 119.902 119.914 0.036 0.000 2.789 265 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 265 V C 0.361 176.454 176.094 -0.003 0.000 1.073 265 V CA 0.067 62.378 62.300 0.018 0.000 0.921 265 V CB 2.445 34.274 31.823 0.011 0.000 1.009 265 V HN 0.901 nan 8.190 nan 0.000 0.426 266 T N 5.587 120.150 114.554 0.014 0.000 2.821 266 T HA 0.581 4.931 4.350 -0.000 0.000 0.307 266 T C -2.644 172.082 174.700 0.044 0.000 1.034 266 T CA -1.779 60.333 62.100 0.020 0.000 0.953 266 T CB 1.329 70.215 68.868 0.031 0.000 0.968 266 T HN 0.437 nan 8.240 nan 0.000 0.462 267 P HA 0.179 nan 4.420 nan 0.000 0.268 267 P C 0.008 177.480 177.300 0.287 0.000 1.204 267 P CA -0.752 62.389 63.100 0.068 0.000 0.768 267 P CB 0.313 31.925 31.700 -0.146 0.000 0.842 268 L N 2.936 124.460 121.223 0.502 0.000 2.700 268 L HA -0.010 4.330 4.340 -0.000 0.000 0.276 268 L C 1.480 178.530 176.870 0.300 0.000 1.200 268 L CA 0.523 55.578 54.840 0.358 0.000 0.951 268 L CB -0.412 41.847 42.059 0.334 0.000 1.226 268 L HN 0.567 nan 8.230 nan 0.000 0.489 269 A N 3.368 126.298 122.820 0.184 0.000 1.883 269 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 269 A C 2.180 179.839 177.584 0.124 0.000 1.186 269 A CA 2.066 54.188 52.037 0.143 0.000 0.624 269 A CB -0.990 18.067 19.000 0.095 0.000 0.822 269 A HN 1.002 nan 8.150 nan 0.000 0.444 270 S N 0.403 116.160 115.700 0.095 0.000 2.387 270 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 270 S C 2.043 176.672 174.600 0.049 0.000 1.035 270 S CA 1.500 59.737 58.200 0.061 0.000 1.014 270 S CB -0.748 62.477 63.200 0.043 0.000 0.836 270 S HN 0.961 nan 8.310 nan 0.000 0.466 271 A N 1.257 124.096 122.820 0.030 0.000 1.968 271 A HA 0.315 4.635 4.320 -0.000 0.000 0.217 271 A C 2.220 179.886 177.584 0.137 0.000 1.169 271 A CA 0.731 52.736 52.037 -0.052 0.000 0.638 271 A CB -0.578 18.148 19.000 -0.457 0.000 0.812 271 A HN 0.497 nan 8.150 nan 0.000 0.446 272 L N -0.891 120.499 121.223 0.279 0.000 2.156 272 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 272 L C 2.933 179.895 176.870 0.154 0.000 1.095 272 L CA 1.104 56.114 54.840 0.285 0.000 0.770 272 L CB -0.476 41.734 42.059 0.252 0.000 0.914 272 L HN 0.466 nan 8.230 nan 0.000 0.439 273 A N -0.115 122.774 122.820 0.115 0.000 1.972 273 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 273 A C 1.244 178.867 177.584 0.065 0.000 1.169 273 A CA 0.583 52.666 52.037 0.077 0.000 0.635 273 A CB -0.351 18.685 19.000 0.060 0.000 0.810 273 A HN 0.214 nan 8.150 nan 0.000 0.446 274 L N 0.000 121.260 121.223 0.062 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.868 54.840 0.047 0.000 0.813 274 L CB 0.000 42.080 42.059 0.035 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502