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 2v29_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIWATTDA 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 0.000 176.297 176.300 -0.004 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 1 M CB 0.000 32.557 32.600 -0.071 0.000 1.302 2 Q N 0.975 120.785 119.800 0.017 0.000 2.756 2 Q HA 0.401 4.741 4.340 -0.000 0.000 0.295 2 Q C -1.821 174.240 176.000 0.103 0.000 0.903 2 Q CA -0.958 54.873 55.803 0.047 0.000 0.768 2 Q CB 1.452 30.220 28.738 0.049 0.000 1.472 2 Q HN 0.688 nan 8.270 nan 0.000 0.416 3 N N 0.525 119.248 118.700 0.038 0.000 2.467 3 N HA 0.106 4.845 4.740 -0.000 0.000 0.262 3 N C 0.614 176.029 175.510 -0.158 0.000 1.234 3 N CA -0.035 53.017 53.050 0.004 0.000 0.952 3 N CB 1.017 39.486 38.487 -0.030 0.000 1.158 3 N HN 0.816 nan 8.380 nan 0.000 0.463 4 I N 1.762 122.087 120.570 -0.407 0.000 2.423 4 I HA -0.297 3.873 4.170 -0.000 0.000 0.254 4 I C 2.080 177.658 176.117 -0.898 0.000 1.151 4 I CA 1.536 62.168 61.300 -1.113 0.000 1.421 4 I CB -0.152 37.151 38.000 -1.163 0.000 1.079 4 I HN 0.752 nan 8.210 nan 0.000 0.431 5 T N -1.989 112.267 114.554 -0.496 0.000 2.929 5 T HA -0.160 4.190 4.350 -0.000 0.000 0.271 5 T C 1.582 176.044 174.700 -0.395 0.000 1.085 5 T CA 0.826 62.704 62.100 -0.369 0.000 1.125 5 T CB -0.179 68.610 68.868 -0.133 0.000 0.874 5 T HN 0.350 nan 8.240 nan 0.000 0.494 6 Q N 1.784 121.364 119.800 -0.366 0.000 2.319 6 Q HA 0.245 4.585 4.340 -0.000 0.000 0.202 6 Q C 1.138 176.933 176.000 -0.343 0.000 0.896 6 Q CA 0.121 55.751 55.803 -0.287 0.000 0.942 6 Q CB 0.290 28.939 28.738 -0.147 0.000 1.083 6 Q HN 0.810 nan 8.270 nan 0.000 0.510 7 S N 0.553 115.889 115.700 -0.606 0.000 2.569 7 S HA -0.018 4.452 4.470 -0.000 0.000 0.274 7 S C 1.254 175.481 174.600 -0.623 0.000 1.353 7 S CA -0.522 57.238 58.200 -0.733 0.000 1.023 7 S CB 0.325 62.526 63.200 -1.665 0.000 0.876 7 S HN 0.564 nan 8.310 nan 0.000 0.540 8 W N 2.671 123.775 121.300 -0.328 0.000 2.342 8 W HA -0.191 4.469 4.660 -0.000 0.000 0.297 8 W C 1.404 177.843 176.519 -0.133 0.000 1.213 8 W CA 1.134 58.405 57.345 -0.123 0.000 1.251 8 W CB -1.210 28.291 29.460 0.067 0.000 1.136 8 W HN 0.830 nan 8.180 nan 0.000 0.526 9 F N 0.749 120.032 119.950 -1.111 0.000 2.234 9 F HA 0.048 4.574 4.527 -0.000 0.000 0.296 9 F C 2.218 177.687 175.800 -0.552 0.000 1.089 9 F CA 0.974 58.301 58.000 -1.120 0.000 1.343 9 F CB -1.611 36.456 39.000 -1.553 0.000 1.040 9 F HN -0.249 nan 8.300 nan 0.000 0.498 10 V N 0.796 120.182 119.914 -0.880 0.000 2.358 10 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 10 V C 2.619 178.429 176.094 -0.473 0.000 1.047 10 V CA 1.819 63.785 62.300 -0.557 0.000 1.035 10 V CB -0.777 30.639 31.823 -0.678 0.000 0.658 10 V HN 0.354 nan 8.190 nan 0.000 0.452 11 Q N 0.316 119.766 119.800 -0.582 0.000 2.124 11 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 11 Q C 2.391 177.921 176.000 -0.783 0.000 0.977 11 Q CA 1.847 57.167 55.803 -0.804 0.000 0.850 11 Q CB -0.813 27.384 28.738 -0.902 0.000 0.901 11 Q HN 0.690 nan 8.270 nan 0.000 0.429 12 G N 0.646 109.285 108.800 -0.268 0.000 2.404 12 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.215 12 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.215 12 G C 1.464 176.403 174.900 0.065 0.000 1.174 12 G CA 0.674 45.857 45.100 0.139 0.000 0.780 12 G HN 0.167 nan 8.290 nan 0.000 0.537 13 M N 0.402 119.975 119.600 -0.045 0.000 2.108 13 M HA 0.018 4.498 4.480 -0.000 0.000 0.261 13 M C 2.668 178.908 176.300 -0.099 0.000 1.066 13 M CA 0.999 56.271 55.300 -0.046 0.000 1.107 13 M CB -1.045 31.524 32.600 -0.052 0.000 1.356 13 M HN 0.235 nan 8.290 nan 0.000 0.406 14 I N -1.037 119.423 120.570 -0.184 0.000 2.118 14 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 14 I C 2.429 178.500 176.117 -0.076 0.000 1.070 14 I CA 1.400 62.581 61.300 -0.197 0.000 1.327 14 I CB -0.493 37.304 38.000 -0.338 0.000 1.034 14 I HN 0.344 nan 8.210 nan 0.000 0.405 15 W N 0.835 122.104 121.300 -0.052 0.000 2.358 15 W HA -0.121 4.539 4.660 -0.000 0.000 0.303 15 W C 2.827 179.291 176.519 -0.091 0.000 1.208 15 W CA 1.290 58.594 57.345 -0.068 0.000 1.274 15 W CB -1.116 28.299 29.460 -0.074 0.000 1.138 15 W HN 0.179 nan 8.180 nan 0.000 0.515 16 A N 0.635 123.556 122.820 0.168 0.000 1.873 16 A HA -0.204 4.116 4.320 -0.000 0.000 0.215 16 A C 2.057 179.741 177.584 0.167 0.000 1.186 16 A CA 3.087 55.209 52.037 0.141 0.000 0.616 16 A CB -1.323 17.799 19.000 0.203 0.000 0.823 16 A HN 0.302 nan 8.150 nan 0.000 0.442 17 T N -3.120 111.402 114.554 -0.053 0.000 2.821 17 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 17 T C 1.814 176.590 174.700 0.127 0.000 1.046 17 T CA 1.993 63.921 62.100 -0.286 0.000 1.139 17 T CB -1.001 67.463 68.868 -0.673 0.000 0.871 17 T HN 0.319 nan 8.240 nan 0.000 0.454 18 T N 2.064 116.699 114.554 0.136 0.000 2.708 18 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 18 T C 1.721 176.586 174.700 0.274 0.000 1.037 18 T CA 1.521 63.766 62.100 0.241 0.000 1.146 18 T CB -0.588 68.387 68.868 0.179 0.000 0.865 18 T HN 0.401 nan 8.240 nan 0.000 0.435 19 D N 1.322 121.825 120.400 0.171 0.000 2.117 19 D HA 0.002 4.642 4.640 -0.000 0.000 0.197 19 D C 2.374 178.786 176.300 0.187 0.000 0.987 19 D CA 1.224 55.270 54.000 0.077 0.000 0.829 19 D CB -0.532 40.128 40.800 -0.234 0.000 0.961 19 D HN 0.387 nan 8.370 nan 0.000 0.460 20 A N 1.305 124.395 122.820 0.450 0.000 1.877 20 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 20 A C 2.165 179.862 177.584 0.189 0.000 1.186 20 A CA 1.460 53.695 52.037 0.330 0.000 0.620 20 A CB -1.312 18.118 19.000 0.717 0.000 0.822 20 A HN 0.531 nan 8.150 nan 0.000 0.443 21 W N 0.813 122.237 121.300 0.207 0.000 2.318 21 W HA -0.218 4.442 4.660 -0.000 0.000 0.313 21 W C 1.516 178.033 176.519 -0.004 0.000 1.221 21 W CA 1.896 59.311 57.345 0.117 0.000 1.266 21 W CB -0.490 29.071 29.460 0.168 0.000 1.150 21 W HN 0.303 nan 8.180 nan 0.000 0.496 22 L N 1.128 122.220 121.223 -0.218 0.000 2.191 22 L HA -0.207 4.133 4.340 -0.000 0.000 0.212 22 L C 2.572 179.204 176.870 -0.396 0.000 1.103 22 L CA 1.129 55.754 54.840 -0.357 0.000 0.769 22 L CB -0.740 41.249 42.059 -0.117 0.000 0.908 22 L HN -0.166 nan 8.230 nan 0.000 0.438 23 K N 0.162 120.270 120.400 -0.487 0.000 2.365 23 K HA 0.042 4.362 4.320 -0.000 0.000 0.199 23 K C 1.339 177.618 176.600 -0.535 0.000 1.045 23 K CA 0.916 56.790 56.287 -0.687 0.000 0.962 23 K CB 0.025 31.544 32.500 -1.635 0.000 0.759 23 K HN 0.413 nan 8.250 nan 0.000 0.469 24 G N 0.563 109.104 108.800 -0.432 0.000 2.132 24 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.234 24 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.234 24 G C 0.201 175.144 174.900 0.072 0.000 0.989 24 G CA 0.004 44.972 45.100 -0.220 0.000 0.676 24 G HN 0.211 nan 8.290 nan 0.000 0.522 25 W N 0.692 121.943 121.300 -0.082 0.000 3.211 25 W HA 0.404 5.064 4.660 -0.000 0.000 0.292 25 W C 0.348 176.776 176.519 -0.151 0.000 1.268 25 W CA -0.054 57.240 57.345 -0.084 0.000 1.702 25 W CB 0.229 29.627 29.460 -0.103 0.000 1.092 25 W HN 0.274 nan 8.180 nan 0.000 0.643 26 D N 1.430 121.882 120.400 0.086 0.000 2.945 26 D HA -0.026 4.614 4.640 -0.000 0.000 0.340 26 D C 0.219 176.556 176.300 0.061 0.000 1.240 26 D CA 0.061 53.993 54.000 -0.113 0.000 0.749 26 D CB 0.860 41.486 40.800 -0.290 0.000 1.217 26 D HN 0.063 nan 8.370 nan 0.000 0.514 27 E N 1.243 121.472 120.200 0.049 0.000 2.437 27 E HA -0.010 4.340 4.350 -0.000 0.000 0.263 27 E C 0.846 177.339 176.600 -0.179 0.000 1.030 27 E CA 0.013 56.449 56.400 0.059 0.000 0.934 27 E CB 1.768 31.499 29.700 0.052 0.000 0.943 27 E HN 0.303 nan 8.360 nan 0.000 0.444 28 R N 2.003 122.245 120.500 -0.431 0.000 3.772 28 R HA -0.316 4.024 4.340 -0.000 0.000 0.480 28 R C 0.933 176.625 176.300 -1.013 0.000 0.241 28 R CA 2.293 57.760 56.100 -1.055 0.000 1.508 28 R CB -1.363 28.681 30.300 -0.426 0.000 0.956 28 R HN 0.931 nan 8.270 nan 0.000 0.583 29 N N 0.991 119.429 118.700 -0.438 0.000 2.276 29 N HA 0.087 4.827 4.740 -0.000 0.000 0.212 29 N C 0.125 175.536 175.510 -0.166 0.000 1.127 29 N CA 0.683 53.676 53.050 -0.095 0.000 0.834 29 N CB 0.403 38.979 38.487 0.149 0.000 1.014 29 N HN 0.570 nan 8.380 nan 0.000 0.491 30 G N -0.093 108.531 108.800 -0.294 0.000 2.299 30 G HA2 0.440 4.399 3.960 -0.000 0.000 0.256 30 G HA3 0.440 4.399 3.960 -0.000 0.000 0.256 30 G C 0.479 174.858 174.900 -0.868 0.000 1.259 30 G CA 0.395 45.176 45.100 -0.532 0.000 0.943 30 G HN 0.588 nan 8.290 nan 0.000 0.479 31 G N 1.818 110.177 108.800 -0.735 0.000 2.617 31 G HA2 0.335 4.295 3.960 -0.000 0.000 0.686 31 G HA3 0.335 4.295 3.960 -0.000 0.000 0.686 31 G C -0.816 173.948 174.900 -0.226 0.000 1.214 31 G CA -0.368 44.261 45.100 -0.786 0.000 0.796 31 G HN 1.707 nan 8.290 nan 0.000 0.654 32 N N -1.260 117.525 118.700 0.142 0.000 2.710 32 N HA 0.766 5.506 4.740 -0.000 0.000 0.257 32 N C -1.483 174.276 175.510 0.414 0.000 1.327 32 N CA -1.010 52.256 53.050 0.360 0.000 0.861 32 N CB 2.196 40.785 38.487 0.170 0.000 1.532 32 N HN 1.256 nan 8.380 nan 0.000 0.499 33 L N 0.180 121.574 121.223 0.286 0.000 2.505 33 L HA 0.809 5.149 4.340 -0.000 0.000 0.266 33 L C -1.379 175.609 176.870 0.196 0.000 0.954 33 L CA 0.028 55.035 54.840 0.279 0.000 0.852 33 L CB 2.042 44.197 42.059 0.160 0.000 1.282 33 L HN 0.953 nan 8.230 nan 0.000 0.403 34 T N 2.556 117.322 114.554 0.353 0.000 2.886 34 T HA 0.722 5.072 4.350 -0.000 0.000 0.292 34 T C -1.215 173.782 174.700 0.496 0.000 1.012 34 T CA -0.617 61.710 62.100 0.379 0.000 0.982 34 T CB 1.587 70.713 68.868 0.429 0.000 1.018 34 T HN 0.673 nan 8.240 nan 0.000 0.451 35 L N 2.256 123.713 121.223 0.390 0.000 2.376 35 L HA 0.639 4.979 4.340 -0.000 0.000 0.275 35 L C 0.009 176.983 176.870 0.173 0.000 0.987 35 L CA -0.892 54.134 54.840 0.311 0.000 0.828 35 L CB 1.765 43.949 42.059 0.207 0.000 1.249 35 L HN 0.882 nan 8.230 nan 0.000 0.409 36 R N 4.933 125.448 120.500 0.024 0.000 2.316 36 R HA 0.529 4.869 4.340 -0.000 0.000 0.314 36 R C -1.150 174.967 176.300 -0.304 0.000 1.069 36 R CA -0.176 55.604 56.100 -0.533 0.000 0.959 36 R CB 0.326 30.326 30.300 -0.500 0.000 0.987 36 R HN 0.820 nan 8.270 nan 0.000 0.446 37 L N 2.519 123.491 121.223 -0.419 0.000 2.335 37 L HA 0.460 4.800 4.340 -0.000 0.000 0.268 37 L C -0.171 176.574 176.870 -0.208 0.000 1.016 37 L CA -1.146 53.541 54.840 -0.256 0.000 0.805 37 L CB 1.519 43.336 42.059 -0.403 0.000 1.311 37 L HN 0.630 nan 8.230 nan 0.000 0.456 38 D N -0.856 119.485 120.400 -0.099 0.000 2.326 38 D HA 0.142 4.782 4.640 -0.000 0.000 0.248 38 D C 0.173 176.442 176.300 -0.052 0.000 1.001 38 D CA -0.452 53.511 54.000 -0.062 0.000 0.961 38 D CB 1.455 42.257 40.800 0.004 0.000 1.183 38 D HN 0.369 nan 8.370 nan 0.000 0.502 39 D N 0.482 120.869 120.400 -0.021 0.000 2.144 39 D HA -0.117 4.522 4.640 -0.000 0.000 0.199 39 D C 1.728 178.055 176.300 0.045 0.000 0.984 39 D CA 1.003 55.012 54.000 0.015 0.000 0.834 39 D CB -0.061 40.753 40.800 0.023 0.000 0.955 39 D HN 0.432 nan 8.370 nan 0.000 0.465 40 A N 0.987 123.836 122.820 0.048 0.000 2.019 40 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 40 A C 1.762 179.426 177.584 0.133 0.000 1.164 40 A CA 1.481 53.564 52.037 0.078 0.000 0.644 40 A CB -0.235 18.807 19.000 0.070 0.000 0.805 40 A HN 0.080 nan 8.150 nan 0.000 0.449 41 D N 0.206 120.680 120.400 0.123 0.000 2.097 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 41 D C 1.904 178.339 176.300 0.224 0.000 0.984 41 D CA 1.862 55.974 54.000 0.188 0.000 0.826 41 D CB -0.304 40.454 40.800 -0.070 0.000 0.973 41 D HN 0.757 nan 8.370 nan 0.000 0.460 42 I N -2.122 118.509 120.570 0.102 0.000 3.427 42 I HA 0.243 4.413 4.170 -0.000 0.000 0.288 42 I C 2.240 178.588 176.117 0.385 0.000 1.249 42 I CA 0.141 61.629 61.300 0.313 0.000 1.421 42 I CB -0.032 38.091 38.000 0.205 0.000 1.086 42 I HN -0.224 nan 8.210 nan 0.000 0.448 43 A N 2.851 125.802 122.820 0.219 0.000 1.884 43 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 43 A C 0.285 177.916 177.584 0.078 0.000 1.197 43 A CA 2.303 54.427 52.037 0.144 0.000 0.637 43 A CB -2.205 16.844 19.000 0.082 0.000 0.827 43 A HN 0.424 nan 8.150 nan 0.000 0.450 44 P HA -0.120 nan 4.420 nan 0.000 0.221 44 P C 0.260 177.231 177.300 -0.548 0.000 1.145 44 P CA 1.085 63.956 63.100 -0.382 0.000 0.795 44 P CB -0.164 31.120 31.700 -0.693 0.000 0.775 45 Y N -2.254 117.941 120.300 -0.175 0.000 2.507 45 Y HA 0.061 4.611 4.550 -0.000 0.000 0.254 45 Y C 2.481 177.932 175.900 -0.747 0.000 1.171 45 Y CA -0.372 57.538 58.100 -0.318 0.000 1.238 45 Y CB -0.987 37.394 38.460 -0.131 0.000 1.148 45 Y HN 0.213 nan 8.280 nan 0.000 0.525 46 H N -1.017 117.578 119.070 -0.791 0.000 2.426 46 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 46 H C 0.324 175.156 175.328 -0.827 0.000 1.107 46 H CA 1.608 56.758 56.048 -1.497 0.000 1.298 46 H CB -0.190 29.165 29.762 -0.679 0.000 1.377 46 H HN 0.306 nan 8.280 nan 0.000 0.519 47 D N 0.813 120.757 120.400 -0.760 0.000 2.363 47 D HA -0.049 4.591 4.640 -0.000 0.000 0.226 47 D C 1.017 177.239 176.300 -0.130 0.000 1.020 47 D CA 0.167 53.978 54.000 -0.315 0.000 0.892 47 D CB -0.109 40.509 40.800 -0.303 0.000 0.900 47 D HN 0.419 nan 8.370 nan 0.000 0.531 48 N N 0.080 118.708 118.700 -0.120 0.000 2.412 48 N HA -0.029 4.711 4.740 -0.000 0.000 0.184 48 N C 0.269 175.987 175.510 0.346 0.000 1.101 48 N CA 0.050 53.167 53.050 0.112 0.000 0.881 48 N CB 0.143 38.711 38.487 0.135 0.000 0.969 48 N HN 0.050 nan 8.380 nan 0.000 0.459 49 F N 1.424 121.464 119.950 0.150 0.000 2.450 49 F HA 0.127 4.654 4.527 -0.000 0.000 0.339 49 F C 1.368 177.226 175.800 0.096 0.000 1.146 49 F CA -1.312 56.784 58.000 0.161 0.000 1.267 49 F CB -0.460 38.651 39.000 0.185 0.000 1.178 49 F HN 0.002 nan 8.300 nan 0.000 0.585 50 H N 1.012 120.287 119.070 0.342 0.000 3.115 50 H HA -0.082 4.474 4.556 -0.000 0.000 0.324 50 H C 1.301 176.744 175.328 0.192 0.000 1.007 50 H CA 0.562 56.721 56.048 0.185 0.000 1.385 50 H CB 0.555 30.382 29.762 0.109 0.000 1.351 50 H HN 0.574 nan 8.280 nan 0.000 0.592 51 Q N 2.174 122.132 119.800 0.263 0.000 2.084 51 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 51 Q C 0.433 176.524 176.000 0.152 0.000 0.978 51 Q CA 1.465 57.374 55.803 0.177 0.000 0.844 51 Q CB 0.272 29.085 28.738 0.125 0.000 0.898 51 Q HN 0.658 nan 8.270 nan 0.000 0.426 52 Q N 1.011 120.895 119.800 0.141 0.000 2.798 52 Q HA 0.331 4.671 4.340 -0.000 0.000 0.250 52 Q C -2.537 173.532 176.000 0.115 0.000 1.006 52 Q CA -2.097 53.767 55.803 0.102 0.000 0.759 52 Q CB 1.585 30.364 28.738 0.067 0.000 1.201 52 Q HN 0.018 nan 8.270 nan 0.000 0.486 53 P HA -0.001 nan 4.420 nan 0.000 0.260 53 P C -0.750 176.681 177.300 0.219 0.000 1.185 53 P CA 0.170 63.382 63.100 0.187 0.000 0.763 53 P CB 0.457 32.265 31.700 0.181 0.000 0.776 54 R N 2.457 123.032 120.500 0.125 0.000 2.585 54 R HA 0.094 4.433 4.340 -0.000 0.000 0.275 54 R C -0.122 176.269 176.300 0.152 0.000 1.018 54 R CA 0.311 56.470 56.100 0.098 0.000 1.072 54 R CB -0.008 30.284 30.300 -0.012 0.000 0.953 54 R HN 0.481 nan 8.270 nan 0.000 0.419 55 Y N 3.396 123.669 120.300 -0.046 0.000 2.341 55 Y HA 0.463 5.013 4.550 -0.000 0.000 0.337 55 Y C -0.621 175.095 175.900 -0.307 0.000 1.014 55 Y CA -0.845 57.107 58.100 -0.246 0.000 1.111 55 Y CB 0.891 39.184 38.460 -0.278 0.000 1.194 55 Y HN 0.417 nan 8.280 nan 0.000 0.462 56 I N 8.764 128.702 120.570 -1.054 0.000 2.418 56 I HA 0.367 4.537 4.170 -0.000 0.000 0.287 56 I C -2.461 172.981 176.117 -1.124 0.000 1.008 56 I CA -2.417 58.334 61.300 -0.915 0.000 1.104 56 I CB 1.947 39.438 38.000 -0.849 0.000 1.264 56 I HN 0.501 nan 8.210 nan 0.000 0.438 57 P HA 0.174 nan 4.420 nan 0.000 0.269 57 P C -0.892 176.298 177.300 -0.184 0.000 1.209 57 P CA -0.077 62.846 63.100 -0.296 0.000 0.776 57 P CB 0.565 32.231 31.700 -0.056 0.000 0.876 58 L N 1.595 122.785 121.223 -0.056 0.000 2.309 58 L HA 0.214 4.554 4.340 -0.000 0.000 0.282 58 L C 1.758 178.651 176.870 0.039 0.000 1.036 58 L CA -0.139 54.732 54.840 0.051 0.000 0.806 58 L CB 1.282 43.420 42.059 0.132 0.000 1.220 58 L HN 0.434 nan 8.230 nan 0.000 0.429 59 S N 1.767 117.492 115.700 0.041 0.000 2.359 59 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 59 S C 0.639 175.260 174.600 0.035 0.000 1.035 59 S CA 0.685 58.903 58.200 0.029 0.000 1.018 59 S CB -0.338 62.875 63.200 0.023 0.000 0.876 59 S HN 0.729 nan 8.310 nan 0.000 0.448 60 Q N 2.051 121.879 119.800 0.048 0.000 2.325 60 Q HA 0.612 4.952 4.340 -0.000 0.000 0.262 60 Q C -3.228 172.807 176.000 0.059 0.000 0.968 60 Q CA -2.559 53.272 55.803 0.047 0.000 0.877 60 Q CB 1.263 30.025 28.738 0.040 0.000 1.253 60 Q HN 0.095 nan 8.270 nan 0.000 0.448 61 P HA 0.052 nan 4.420 nan 0.000 0.269 61 P C -1.001 176.322 177.300 0.038 0.000 1.209 61 P CA 0.143 63.271 63.100 0.046 0.000 0.776 61 P CB 0.487 32.211 31.700 0.040 0.000 0.876 62 M N 4.381 123.995 119.600 0.023 0.000 1.986 62 M HA 0.219 4.699 4.480 -0.000 0.000 0.247 62 M C -1.723 174.572 176.300 -0.008 0.000 0.851 62 M CA -1.629 53.673 55.300 0.004 0.000 0.785 62 M CB 2.168 34.758 32.600 -0.017 0.000 1.554 62 M HN 0.225 nan 8.290 nan 0.000 0.361 63 P HA -0.176 nan 4.420 nan 0.000 0.219 63 P C 1.321 178.626 177.300 0.009 0.000 1.146 63 P CA 0.968 64.075 63.100 0.012 0.000 0.808 63 P CB 0.272 31.983 31.700 0.018 0.000 0.779 64 L N -0.891 120.339 121.223 0.011 0.000 2.353 64 L HA -0.062 4.278 4.340 -0.000 0.000 0.220 64 L C 1.935 178.810 176.870 0.008 0.000 1.133 64 L CA 1.592 56.441 54.840 0.016 0.000 0.798 64 L CB -0.955 41.121 42.059 0.030 0.000 0.922 64 L HN -0.110 nan 8.230 nan 0.000 0.445 65 L N -0.576 120.637 121.223 -0.017 0.000 2.667 65 L HA 0.356 4.696 4.340 -0.000 0.000 0.232 65 L C 1.060 177.917 176.870 -0.023 0.000 1.138 65 L CA -0.235 54.585 54.840 -0.034 0.000 0.921 65 L CB -0.561 41.407 42.059 -0.151 0.000 1.180 65 L HN 0.147 nan 8.230 nan 0.000 0.487 66 A N 0.929 123.746 122.820 -0.005 0.000 2.567 66 A HA 0.036 4.356 4.320 -0.000 0.000 0.240 66 A C 0.979 178.576 177.584 0.023 0.000 1.053 66 A CA 0.321 52.368 52.037 0.018 0.000 0.755 66 A CB -0.114 18.900 19.000 0.024 0.000 0.978 66 A HN 0.664 nan 8.150 nan 0.000 0.507 67 N N -0.281 118.447 118.700 0.047 0.000 2.909 67 N HA -0.141 4.599 4.740 -0.000 0.000 0.242 67 N C -0.171 175.353 175.510 0.024 0.000 0.975 67 N CA 1.734 54.814 53.050 0.049 0.000 0.921 67 N CB -1.872 36.636 38.487 0.035 0.000 1.112 67 N HN 0.728 nan 8.380 nan 0.000 0.581 68 T N 2.896 117.455 114.554 0.010 0.000 2.743 68 T HA 0.402 4.752 4.350 -0.000 0.000 0.293 68 T C -2.234 172.436 174.700 -0.049 0.000 0.945 68 T CA -0.879 61.175 62.100 -0.076 0.000 1.030 68 T CB 2.322 71.113 68.868 -0.127 0.000 0.912 68 T HN 0.033 nan 8.240 nan 0.000 0.483 69 P HA 0.609 nan 4.420 nan 0.000 0.284 69 P C -1.202 175.921 177.300 -0.295 0.000 1.258 69 P CA -0.682 62.364 63.100 -0.090 0.000 0.824 69 P CB 0.783 32.416 31.700 -0.112 0.000 1.038 70 F N 0.534 120.439 119.950 -0.076 0.000 2.588 70 F HA 0.501 5.028 4.527 -0.000 0.000 0.310 70 F C 0.163 175.926 175.800 -0.061 0.000 1.082 70 F CA -0.951 57.013 58.000 -0.060 0.000 0.929 70 F CB 1.900 40.914 39.000 0.022 0.000 1.254 70 F HN 0.141 nan 8.300 nan 0.000 0.455 71 I N 4.091 124.734 120.570 0.120 0.000 2.412 71 I HA 0.753 4.923 4.170 -0.000 0.000 0.296 71 I C -1.235 174.961 176.117 0.131 0.000 0.987 71 I CA -0.782 60.582 61.300 0.107 0.000 1.180 71 I CB 1.021 39.064 38.000 0.071 0.000 1.340 71 I HN 0.487 nan 8.210 nan 0.000 0.455 72 V N 2.720 122.688 119.914 0.090 0.000 3.007 72 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 72 V C -0.164 175.937 176.094 0.012 0.000 1.120 72 V CA -0.459 61.853 62.300 0.021 0.000 0.980 72 V CB 1.453 33.227 31.823 -0.082 0.000 1.033 72 V HN 0.797 nan 8.190 nan 0.000 0.429 73 T N 0.849 115.399 114.554 -0.006 0.000 2.910 73 T HA 0.690 5.040 4.350 -0.000 0.000 0.293 73 T C 0.587 175.294 174.700 0.012 0.000 1.015 73 T CA 0.188 62.300 62.100 0.021 0.000 1.094 73 T CB 1.048 69.972 68.868 0.092 0.000 0.968 73 T HN 1.653 nan 8.240 nan 0.000 0.521 74 G N 0.662 109.480 108.800 0.030 0.000 2.507 74 G HA2 0.419 4.379 3.960 -0.000 0.000 0.271 74 G HA3 0.419 4.379 3.960 -0.000 0.000 0.271 74 G C -0.033 174.893 174.900 0.044 0.000 1.189 74 G CA -0.763 44.348 45.100 0.018 0.000 0.859 74 G HN 0.913 nan 8.290 nan 0.000 0.542 75 S N -0.396 115.320 115.700 0.027 0.000 2.533 75 S HA 0.421 4.891 4.470 -0.000 0.000 0.282 75 S C 1.598 176.236 174.600 0.064 0.000 1.304 75 S CA 0.930 59.157 58.200 0.045 0.000 1.063 75 S CB 0.098 63.314 63.200 0.027 0.000 0.881 75 S HN 2.190 nan 8.310 nan 0.000 0.493 76 G N 3.863 112.723 108.800 0.100 0.000 2.189 76 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.267 76 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.267 76 G C 0.029 175.042 174.900 0.189 0.000 0.975 76 G CA 0.354 45.535 45.100 0.135 0.000 0.644 76 G HN 0.660 nan 8.290 nan 0.000 0.537 77 K N -0.150 120.356 120.400 0.176 0.000 2.154 77 K HA 0.585 4.905 4.320 -0.000 0.000 0.264 77 K C -0.073 176.781 176.600 0.423 0.000 1.008 77 K CA -0.697 55.710 56.287 0.200 0.000 0.937 77 K CB 0.487 33.056 32.500 0.114 0.000 1.002 77 K HN 0.019 nan 8.250 nan 0.000 0.469 78 F N 1.741 121.715 119.950 0.039 0.000 2.408 78 F HA 0.187 4.714 4.527 -0.000 0.000 0.344 78 F C 1.463 177.342 175.800 0.131 0.000 1.112 78 F CA -1.484 56.537 58.000 0.035 0.000 1.096 78 F CB 0.170 39.114 39.000 -0.093 0.000 1.129 78 F HN 0.369 nan 8.300 nan 0.000 0.486 79 F N 1.589 121.581 119.950 0.070 0.000 2.120 79 F HA -0.201 4.326 4.527 -0.000 0.000 0.300 79 F C 2.525 178.279 175.800 -0.077 0.000 1.095 79 F CA 1.302 59.332 58.000 0.050 0.000 1.249 79 F CB -0.494 38.588 39.000 0.137 0.000 0.995 79 F HN 0.474 nan 8.300 nan 0.000 0.480 80 R N 0.729 121.124 120.500 -0.176 0.000 2.154 80 R HA -0.200 4.140 4.340 -0.000 0.000 0.248 80 R C 1.436 177.537 176.300 -0.332 0.000 1.155 80 R CA 1.611 57.244 56.100 -0.777 0.000 0.979 80 R CB -0.582 28.885 30.300 -1.389 0.000 0.869 80 R HN 0.266 nan 8.270 nan 0.000 0.452 81 N N -0.212 118.412 118.700 -0.127 0.000 2.373 81 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 81 N C 1.646 177.113 175.510 -0.073 0.000 1.082 81 N CA 0.335 53.327 53.050 -0.097 0.000 0.885 81 N CB 0.150 38.582 38.487 -0.092 0.000 0.977 81 N HN -0.007 nan 8.380 nan 0.000 0.462 82 V N 2.316 122.196 119.914 -0.057 0.000 2.287 82 V HA -0.287 3.833 4.120 -0.000 0.000 0.248 82 V C 2.571 178.622 176.094 -0.072 0.000 1.053 82 V CA 1.965 64.227 62.300 -0.064 0.000 1.027 82 V CB -0.719 31.048 31.823 -0.095 0.000 0.646 82 V HN 0.490 nan 8.190 nan 0.000 0.447 83 Q N 0.040 119.798 119.800 -0.070 0.000 2.226 83 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 83 Q C 2.096 178.061 176.000 -0.059 0.000 0.975 83 Q CA 1.881 57.645 55.803 -0.066 0.000 0.866 83 Q CB -0.432 28.287 28.738 -0.031 0.000 0.915 83 Q HN 0.579 nan 8.270 nan 0.000 0.440 84 L N -0.034 121.153 121.223 -0.059 0.000 2.131 84 L HA 0.075 4.415 4.340 -0.000 0.000 0.206 84 L C 0.601 177.439 176.870 -0.053 0.000 1.087 84 L CA 0.640 55.447 54.840 -0.054 0.000 0.767 84 L CB 0.209 42.231 42.059 -0.062 0.000 0.917 84 L HN 0.212 nan 8.230 nan 0.000 0.441 85 D N -1.178 119.187 120.400 -0.058 0.000 2.527 85 D HA 0.124 4.764 4.640 -0.000 0.000 0.242 85 D C -1.983 174.286 176.300 -0.051 0.000 1.285 85 D CA -1.465 52.502 54.000 -0.055 0.000 0.886 85 D CB 1.135 41.894 40.800 -0.068 0.000 1.402 85 D HN -0.188 nan 8.370 nan 0.000 0.528 86 P HA -0.138 nan 4.420 nan 0.000 0.216 86 P C 1.239 178.542 177.300 0.006 0.000 1.150 86 P CA 1.009 64.126 63.100 0.027 0.000 0.837 86 P CB 0.311 32.058 31.700 0.079 0.000 0.786 87 A N 0.301 123.070 122.820 -0.085 0.000 1.969 87 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 87 A C 2.444 179.806 177.584 -0.370 0.000 1.169 87 A CA 1.881 53.629 52.037 -0.481 0.000 0.635 87 A CB -1.396 17.344 19.000 -0.434 0.000 0.810 87 A HN 0.233 nan 8.150 nan 0.000 0.445 88 A N -0.229 122.473 122.820 -0.197 0.000 1.968 88 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 88 A C 1.804 179.319 177.584 -0.116 0.000 1.169 88 A CA 1.483 53.431 52.037 -0.147 0.000 0.638 88 A CB -0.293 18.639 19.000 -0.113 0.000 0.812 88 A HN 0.559 nan 8.150 nan 0.000 0.446 89 N N -1.194 117.451 118.700 -0.092 0.000 2.250 89 N HA 0.256 4.996 4.740 -0.000 0.000 0.190 89 N C -0.213 175.285 175.510 -0.020 0.000 1.116 89 N CA 0.215 53.239 53.050 -0.044 0.000 0.881 89 N CB 0.653 39.123 38.487 -0.027 0.000 1.006 89 N HN 0.341 nan 8.380 nan 0.000 0.491 90 L N -0.151 121.057 121.223 -0.024 0.000 2.341 90 L HA 0.724 5.064 4.340 -0.000 0.000 0.267 90 L C 0.160 177.053 176.870 0.039 0.000 1.009 90 L CA -1.016 53.853 54.840 0.048 0.000 0.819 90 L CB 2.313 44.465 42.059 0.154 0.000 1.323 90 L HN -0.136 nan 8.230 nan 0.000 0.425 91 G N 1.330 110.199 108.800 0.115 0.000 2.620 91 G HA2 0.709 4.669 3.960 -0.000 0.000 0.301 91 G HA3 0.709 4.669 3.960 -0.000 0.000 0.301 91 G C -1.345 173.698 174.900 0.239 0.000 1.347 91 G CA -0.493 44.700 45.100 0.155 0.000 0.971 91 G HN 0.397 nan 8.290 nan 0.000 0.488 92 I N 1.612 122.367 120.570 0.309 0.000 2.321 92 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 92 I C 0.290 176.477 176.117 0.118 0.000 0.998 92 I CA -0.882 60.521 61.300 0.171 0.000 1.227 92 I CB 1.621 39.684 38.000 0.105 0.000 1.368 92 I HN 0.361 nan 8.210 nan 0.000 0.466 93 V N 3.362 123.349 119.914 0.120 0.000 2.815 93 V HA 0.643 4.763 4.120 -0.000 0.000 0.314 93 V C -0.638 175.571 176.094 0.191 0.000 1.064 93 V CA -0.831 61.568 62.300 0.165 0.000 0.952 93 V CB 1.937 33.795 31.823 0.058 0.000 1.020 93 V HN 0.769 nan 8.190 nan 0.000 0.439 94 K N 2.661 123.205 120.400 0.241 0.000 2.545 94 K HA 0.634 4.953 4.320 -0.000 0.000 0.252 94 K C -1.296 175.467 176.600 0.272 0.000 0.948 94 K CA -0.640 55.779 56.287 0.220 0.000 0.827 94 K CB 2.137 34.738 32.500 0.168 0.000 1.128 94 K HN 0.759 nan 8.250 nan 0.000 0.429 95 V N 4.306 124.345 119.914 0.209 0.000 2.655 95 V HA -0.048 4.071 4.120 -0.000 0.000 0.300 95 V C 0.586 176.779 176.094 0.165 0.000 1.044 95 V CA -0.166 62.225 62.300 0.153 0.000 1.095 95 V CB 0.571 32.392 31.823 -0.004 0.000 0.952 95 V HN 0.909 nan 8.190 nan 0.000 0.485 96 D N 3.463 123.976 120.400 0.189 0.000 2.414 96 D HA 0.064 4.704 4.640 -0.000 0.000 0.259 96 D C 1.405 177.784 176.300 0.132 0.000 1.269 96 D CA 0.103 54.230 54.000 0.212 0.000 1.028 96 D CB 0.362 41.332 40.800 0.283 0.000 1.093 96 D HN 0.484 nan 8.370 nan 0.000 0.545 97 S N -1.168 114.601 115.700 0.115 0.000 2.442 97 S HA -0.189 4.281 4.470 -0.000 0.000 0.236 97 S C 0.666 175.300 174.600 0.057 0.000 1.007 97 S CA 1.107 59.352 58.200 0.074 0.000 0.965 97 S CB -0.576 62.661 63.200 0.061 0.000 0.773 97 S HN 0.642 nan 8.310 nan 0.000 0.504 98 D N -0.561 119.877 120.400 0.064 0.000 2.479 98 D HA 0.323 4.963 4.640 -0.000 0.000 0.218 98 D C 1.135 177.465 176.300 0.049 0.000 1.177 98 D CA 0.148 54.178 54.000 0.049 0.000 0.830 98 D CB -0.554 40.272 40.800 0.043 0.000 1.014 98 D HN 0.435 nan 8.370 nan 0.000 0.503 99 G N 0.245 109.078 108.800 0.054 0.000 2.249 99 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.273 99 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.273 99 G C 1.007 175.940 174.900 0.055 0.000 1.036 99 G CA 0.379 45.501 45.100 0.037 0.000 0.824 99 G HN 0.753 nan 8.290 nan 0.000 0.504 100 A N -1.258 121.615 122.820 0.089 0.000 2.132 100 A HA 0.680 5.000 4.320 -0.000 0.000 0.213 100 A C 1.584 179.218 177.584 0.084 0.000 1.154 100 A CA 1.585 53.682 52.037 0.099 0.000 0.753 100 A CB 0.254 19.327 19.000 0.120 0.000 0.826 100 A HN 2.165 nan 8.150 nan 0.000 0.469 101 G N -2.014 106.816 108.800 0.050 0.000 2.428 101 G HA2 0.495 4.455 3.960 -0.000 0.000 0.304 101 G HA3 0.495 4.455 3.960 -0.000 0.000 0.304 101 G C -1.338 173.443 174.900 -0.198 0.000 1.303 101 G CA -0.069 44.868 45.100 -0.272 0.000 0.825 101 G HN 0.794 nan 8.290 nan 0.000 0.484 102 Y N -1.527 118.455 120.300 -0.531 0.000 2.562 102 Y HA 0.817 5.367 4.550 -0.000 0.000 0.345 102 Y C -0.695 175.014 175.900 -0.318 0.000 1.045 102 Y CA -1.458 56.497 58.100 -0.241 0.000 1.028 102 Y CB 0.959 39.409 38.460 -0.017 0.000 1.297 102 Y HN 0.648 nan 8.280 nan 0.000 0.463 103 H N 2.128 121.322 119.070 0.206 0.000 2.467 103 H HA 0.523 5.079 4.556 -0.000 0.000 0.331 103 H C -0.639 174.822 175.328 0.223 0.000 1.120 103 H CA -0.602 55.559 56.048 0.188 0.000 1.270 103 H CB 1.533 31.420 29.762 0.209 0.000 1.466 103 H HN 0.668 nan 8.280 nan 0.000 0.504 104 I N 4.527 125.275 120.570 0.297 0.000 2.269 104 I HA -0.016 4.154 4.170 -0.000 0.000 0.293 104 I C 0.708 176.974 176.117 0.248 0.000 1.106 104 I CA 0.117 61.567 61.300 0.251 0.000 1.248 104 I CB 0.436 38.543 38.000 0.178 0.000 1.444 104 I HN 0.564 nan 8.210 nan 0.000 0.497 105 L N 5.075 126.369 121.223 0.119 0.000 2.156 105 L HA 0.036 4.375 4.340 -0.000 0.000 0.208 105 L C 0.314 177.173 176.870 -0.018 0.000 1.095 105 L CA 0.894 55.664 54.840 -0.116 0.000 0.770 105 L CB -0.095 41.568 42.059 -0.660 0.000 0.914 105 L HN 0.594 nan 8.230 nan 0.000 0.439 106 W N -0.788 120.431 121.300 -0.134 0.000 3.296 106 W HA 0.483 5.143 4.660 -0.000 0.000 0.314 106 W C 0.176 176.670 176.519 -0.042 0.000 1.238 106 W CA 0.234 57.444 57.345 -0.224 0.000 1.193 106 W CB 0.904 30.273 29.460 -0.152 0.000 1.383 106 W HN 0.136 nan 8.180 nan 0.000 0.545 107 G N 2.467 110.565 108.800 -1.171 0.000 2.598 107 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 107 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 107 G C 0.099 174.848 174.900 -0.252 0.000 1.302 107 G CA -0.137 44.344 45.100 -1.033 0.000 0.903 107 G HN 1.726 nan 8.290 nan 0.000 0.575 108 L N -0.465 120.627 121.223 -0.219 0.000 3.854 108 L HA -0.217 4.123 4.340 -0.000 0.000 0.460 108 L C 1.748 178.564 176.870 -0.090 0.000 1.228 108 L CA 0.869 55.648 54.840 -0.101 0.000 0.760 108 L CB -2.541 39.498 42.059 -0.035 0.000 1.597 108 L HN 1.466 nan 8.230 nan 0.000 0.852 109 T N -3.028 111.454 114.554 -0.119 0.000 2.724 109 T HA 0.098 4.448 4.350 -0.000 0.000 0.324 109 T C 1.192 175.844 174.700 -0.079 0.000 1.071 109 T CA 0.153 62.204 62.100 -0.083 0.000 1.061 109 T CB 0.598 69.406 68.868 -0.100 0.000 0.990 109 T HN 0.458 nan 8.240 nan 0.000 0.543 110 N N 1.340 119.998 118.700 -0.069 0.000 2.727 110 N HA -0.181 4.558 4.740 -0.000 0.000 0.249 110 N C -0.031 175.442 175.510 -0.061 0.000 1.048 110 N CA 1.189 54.202 53.050 -0.061 0.000 0.714 110 N CB -0.970 37.482 38.487 -0.058 0.000 0.959 110 N HN 0.865 nan 8.380 nan 0.000 0.544 111 E N -4.330 115.826 120.200 -0.073 0.000 2.971 111 E HA -0.255 4.095 4.350 -0.000 0.000 0.278 111 E C 0.455 177.024 176.600 -0.051 0.000 1.009 111 E CA 1.232 57.593 56.400 -0.065 0.000 0.862 111 E CB -1.775 27.894 29.700 -0.051 0.000 1.436 111 E HN 0.723 nan 8.360 nan 0.000 0.434 112 A N 0.460 123.248 122.820 -0.053 0.000 2.466 112 A HA 0.428 4.748 4.320 -0.000 0.000 0.238 112 A C 0.844 178.414 177.584 -0.023 0.000 1.074 112 A CA 0.283 52.298 52.037 -0.038 0.000 0.774 112 A CB 0.630 19.603 19.000 -0.045 0.000 1.015 112 A HN 0.469 nan 8.150 nan 0.000 0.498 113 V N -1.465 118.445 119.914 -0.007 0.000 2.960 113 V HA 0.746 4.866 4.120 -0.000 0.000 0.315 113 V C -2.946 173.154 176.094 0.009 0.000 1.087 113 V CA -2.757 59.551 62.300 0.013 0.000 0.982 113 V CB 1.404 33.236 31.823 0.015 0.000 1.039 113 V HN 0.691 nan 8.190 nan 0.000 0.437 114 P HA 0.124 nan 4.420 nan 0.000 0.270 114 P C 0.237 177.497 177.300 -0.067 0.000 1.227 114 P CA 0.257 63.321 63.100 -0.060 0.000 0.788 114 P CB 0.101 31.708 31.700 -0.156 0.000 0.926 115 T N 0.604 115.099 114.554 -0.099 0.000 2.830 115 T HA -0.066 4.284 4.350 -0.000 0.000 0.282 115 T C 1.456 176.115 174.700 -0.068 0.000 1.024 115 T CA 0.861 62.917 62.100 -0.073 0.000 1.144 115 T CB -0.263 68.527 68.868 -0.130 0.000 1.035 115 T HN 0.482 nan 8.240 nan 0.000 0.507 116 S N 3.289 118.988 115.700 -0.003 0.000 2.440 116 S HA -0.107 4.363 4.470 -0.000 0.000 0.240 116 S C 1.246 175.848 174.600 0.003 0.000 1.014 116 S CA 1.149 59.355 58.200 0.008 0.000 0.980 116 S CB -0.224 62.999 63.200 0.038 0.000 0.775 116 S HN 0.895 nan 8.310 nan 0.000 0.499 117 E N 0.473 120.683 120.200 0.017 0.000 2.403 117 E HA 0.190 4.539 4.350 -0.000 0.000 0.187 117 E C 1.220 177.805 176.600 -0.026 0.000 1.073 117 E CA -0.223 56.221 56.400 0.074 0.000 0.888 117 E CB -0.049 29.799 29.700 0.247 0.000 1.035 117 E HN 0.384 nan 8.360 nan 0.000 0.471 118 L N 2.041 123.134 121.223 -0.216 0.000 1.994 118 L HA -0.091 4.248 4.340 -0.000 0.000 0.208 118 L C -0.934 175.641 176.870 -0.492 0.000 1.071 118 L CA 2.108 56.642 54.840 -0.510 0.000 0.745 118 L CB -0.942 40.721 42.059 -0.660 0.000 0.892 118 L HN 0.022 nan 8.230 nan 0.000 0.431 119 P HA -0.139 nan 4.420 nan 0.000 0.218 119 P C 1.435 178.763 177.300 0.046 0.000 1.148 119 P CA 1.862 64.944 63.100 -0.030 0.000 0.822 119 P CB -0.202 31.522 31.700 0.040 0.000 0.784 120 A N -0.997 121.847 122.820 0.040 0.000 1.898 120 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 120 A C 2.170 179.829 177.584 0.125 0.000 1.181 120 A CA 1.295 53.376 52.037 0.074 0.000 0.620 120 A CB -1.746 17.301 19.000 0.077 0.000 0.819 120 A HN 0.220 nan 8.150 nan 0.000 0.442 121 H N -1.632 117.447 119.070 0.015 0.000 2.319 121 H HA -0.156 4.400 4.556 -0.000 0.000 0.299 121 H C 2.030 177.500 175.328 0.237 0.000 1.092 121 H CA 1.977 58.076 56.048 0.085 0.000 1.302 121 H CB -0.313 29.460 29.762 0.019 0.000 1.373 121 H HN 0.639 nan 8.280 nan 0.000 0.497 122 F N 0.760 120.815 119.950 0.176 0.000 2.126 122 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 122 F C 2.697 178.565 175.800 0.113 0.000 1.096 122 F CA 0.230 58.279 58.000 0.081 0.000 1.255 122 F CB -0.167 38.789 39.000 -0.073 0.000 0.997 122 F HN 0.075 nan 8.300 nan 0.000 0.479 123 L N -0.860 120.519 121.223 0.259 0.000 2.046 123 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 123 L C 2.489 179.425 176.870 0.111 0.000 1.077 123 L CA 1.164 56.091 54.840 0.144 0.000 0.747 123 L CB -0.627 41.478 42.059 0.076 0.000 0.896 123 L HN 0.058 nan 8.230 nan 0.000 0.432 124 S N -1.790 113.958 115.700 0.080 0.000 2.371 124 S HA -0.144 4.326 4.470 -0.000 0.000 0.224 124 S C 1.856 176.487 174.600 0.051 0.000 1.029 124 S CA 0.512 58.718 58.200 0.011 0.000 0.978 124 S CB -0.319 62.830 63.200 -0.085 0.000 0.833 124 S HN 0.434 nan 8.310 nan 0.000 0.466 125 H N 0.539 119.705 119.070 0.159 0.000 2.319 125 H HA -0.136 4.420 4.556 -0.000 0.000 0.297 125 H C 2.503 177.919 175.328 0.146 0.000 1.097 125 H CA 1.581 57.750 56.048 0.203 0.000 1.285 125 H CB -0.750 29.215 29.762 0.340 0.000 1.368 125 H HN 0.405 nan 8.280 nan 0.000 0.495 126 C N 1.153 120.602 119.300 0.248 0.000 2.413 126 C HA -0.110 4.350 4.460 -0.000 0.000 0.277 126 C C 2.727 177.779 174.990 0.102 0.000 1.228 126 C CA 0.790 59.896 59.018 0.147 0.000 1.731 126 C CB -0.492 27.313 27.740 0.108 0.000 2.042 126 C HN 0.575 nan 8.230 nan 0.000 0.468 127 E N 0.607 120.855 120.200 0.080 0.000 2.110 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 127 E C 2.355 178.984 176.600 0.050 0.000 0.988 127 E CA 0.970 57.398 56.400 0.048 0.000 0.804 127 E CB -0.416 29.299 29.700 0.025 0.000 0.745 127 E HN 0.557 nan 8.360 nan 0.000 0.458 128 R N 0.327 120.865 120.500 0.064 0.000 2.090 128 R HA 0.056 4.396 4.340 -0.000 0.000 0.228 128 R C 2.545 178.895 176.300 0.083 0.000 1.110 128 R CA 0.355 56.494 56.100 0.065 0.000 0.973 128 R CB -0.741 29.594 30.300 0.058 0.000 0.869 128 R HN 0.265 nan 8.270 nan 0.000 0.440 129 I N 1.245 121.881 120.570 0.110 0.000 2.127 129 I HA -0.329 3.840 4.170 -0.000 0.000 0.241 129 I C 2.271 178.427 176.117 0.064 0.000 1.075 129 I CA 1.633 62.991 61.300 0.095 0.000 1.334 129 I CB -0.223 37.841 38.000 0.106 0.000 1.040 129 I HN 0.130 nan 8.210 nan 0.000 0.405 130 K N 0.693 121.127 120.400 0.056 0.000 2.026 130 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 130 K C 2.211 178.831 176.600 0.033 0.000 1.048 130 K CA 1.566 57.877 56.287 0.040 0.000 0.929 130 K CB -0.331 32.189 32.500 0.034 0.000 0.713 130 K HN 0.322 nan 8.250 nan 0.000 0.439 131 A N 1.150 123.990 122.820 0.033 0.000 2.067 131 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 131 A C 1.915 179.518 177.584 0.031 0.000 1.158 131 A CA 1.881 53.933 52.037 0.025 0.000 0.661 131 A CB -0.450 18.561 19.000 0.018 0.000 0.801 131 A HN 0.467 nan 8.150 nan 0.000 0.452 132 T N -4.941 109.638 114.554 0.041 0.000 3.200 132 T HA 0.226 4.576 4.350 -0.000 0.000 0.284 132 T C 0.346 175.071 174.700 0.042 0.000 1.009 132 T CA 0.274 62.400 62.100 0.044 0.000 0.907 132 T CB -0.393 68.508 68.868 0.055 0.000 1.120 132 T HN 0.327 nan 8.240 nan 0.000 0.534 133 N N 1.494 120.216 118.700 0.037 0.000 2.714 133 N HA -0.187 4.553 4.740 -0.000 0.000 0.252 133 N C 1.154 176.686 175.510 0.037 0.000 1.014 133 N CA 1.461 54.531 53.050 0.033 0.000 0.735 133 N CB -1.595 36.908 38.487 0.027 0.000 0.924 133 N HN 1.242 nan 8.380 nan 0.000 0.540 134 G N -1.059 107.769 108.800 0.046 0.000 2.184 134 G HA2 -0.399 3.561 3.960 -0.000 0.000 0.264 134 G HA3 -0.399 3.561 3.960 -0.000 0.000 0.264 134 G C 1.079 176.012 174.900 0.055 0.000 0.975 134 G CA 0.945 46.075 45.100 0.049 0.000 0.642 134 G HN 0.618 nan 8.290 nan 0.000 0.536 135 K N -0.075 120.359 120.400 0.056 0.000 2.057 135 K HA 0.006 4.326 4.320 -0.000 0.000 0.206 135 K C 0.535 177.184 176.600 0.081 0.000 1.050 135 K CA 0.962 57.285 56.287 0.059 0.000 0.935 135 K CB -0.092 32.440 32.500 0.054 0.000 0.715 135 K HN 0.367 nan 8.250 nan 0.000 0.439 136 D N 0.463 120.920 120.400 0.095 0.000 2.424 136 D HA 0.059 4.698 4.640 -0.000 0.000 0.244 136 D C 0.566 176.971 176.300 0.174 0.000 1.134 136 D CA 0.494 54.568 54.000 0.123 0.000 0.881 136 D CB 0.936 41.803 40.800 0.110 0.000 1.191 136 D HN 0.024 nan 8.370 nan 0.000 0.445 137 R N 0.592 121.216 120.500 0.206 0.000 2.541 137 R HA 0.217 4.557 4.340 -0.000 0.000 0.332 137 R C -0.700 175.848 176.300 0.413 0.000 0.951 137 R CA -0.099 56.158 56.100 0.262 0.000 1.136 137 R CB 1.098 31.502 30.300 0.173 0.000 1.449 137 R HN 0.156 nan 8.270 nan 0.000 0.531 138 V N 2.088 122.207 119.914 0.342 0.000 2.709 138 V HA 0.453 4.573 4.120 -0.000 0.000 0.308 138 V C -0.722 175.448 176.094 0.126 0.000 1.062 138 V CA -0.823 61.674 62.300 0.328 0.000 0.901 138 V CB 2.745 34.713 31.823 0.243 0.000 1.003 138 V HN 0.021 nan 8.190 nan 0.000 0.425 139 I N 4.871 125.493 120.570 0.088 0.000 2.418 139 I HA 0.527 4.697 4.170 -0.000 0.000 0.287 139 I C -0.402 175.722 176.117 0.012 0.000 1.008 139 I CA -0.357 60.877 61.300 -0.109 0.000 1.104 139 I CB 1.670 39.438 38.000 -0.387 0.000 1.264 139 I HN 0.688 nan 8.210 nan 0.000 0.438 140 M N 6.869 126.417 119.600 -0.086 0.000 2.253 140 M HA 0.412 4.892 4.480 -0.000 0.000 0.314 140 M C -1.633 174.431 176.300 -0.393 0.000 1.019 140 M CA -0.494 54.763 55.300 -0.070 0.000 0.932 140 M CB 1.911 34.528 32.600 0.028 0.000 1.606 140 M HN 0.637 nan 8.290 nan 0.000 0.430 141 H N 4.946 123.683 119.070 -0.555 0.000 2.489 141 H HA 0.744 5.300 4.556 -0.000 0.000 0.343 141 H C -1.408 173.650 175.328 -0.451 0.000 1.086 141 H CA -0.557 54.926 56.048 -0.941 0.000 1.198 141 H CB 1.245 30.163 29.762 -1.407 0.000 1.490 141 H HN 0.953 nan 8.280 nan 0.000 0.504 142 C N 2.917 121.677 119.300 -0.900 0.000 3.318 142 C HA 0.440 4.900 4.460 -0.000 0.000 0.322 142 C C -0.545 174.149 174.990 -0.492 0.000 1.398 142 C CA -0.971 57.613 59.018 -0.723 0.000 1.339 142 C CB 1.088 28.656 27.740 -0.286 0.000 1.668 142 C HN 1.028 nan 8.230 nan 0.000 0.462 143 H N 1.113 119.956 119.070 -0.378 0.000 2.652 143 H HA 0.508 5.064 4.556 -0.000 0.000 0.233 143 H C 0.693 175.909 175.328 -0.186 0.000 1.762 143 H CA 0.024 55.959 56.048 -0.188 0.000 1.285 143 H CB 0.359 30.088 29.762 -0.055 0.000 1.668 143 H HN 0.918 nan 8.280 nan 0.000 0.550 144 A N 1.907 124.541 122.820 -0.310 0.000 2.444 144 A HA 0.039 4.359 4.320 -0.000 0.000 0.273 144 A C 1.498 178.958 177.584 -0.206 0.000 1.136 144 A CA -0.369 51.288 52.037 -0.635 0.000 0.799 144 A CB 0.112 18.553 19.000 -0.932 0.000 1.081 144 A HN 0.633 nan 8.150 nan 0.000 0.509 145 T N 2.501 117.043 114.554 -0.020 0.000 2.635 145 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 145 T C 1.753 176.499 174.700 0.077 0.000 1.040 145 T CA 1.987 64.137 62.100 0.084 0.000 1.156 145 T CB -0.268 68.687 68.868 0.146 0.000 0.863 145 T HN 0.759 nan 8.240 nan 0.000 0.430 146 N N 1.069 119.807 118.700 0.063 0.000 2.216 146 N HA 0.074 4.814 4.740 -0.000 0.000 0.183 146 N C 2.028 177.598 175.510 0.100 0.000 1.017 146 N CA 0.708 53.805 53.050 0.078 0.000 0.861 146 N CB -0.341 38.184 38.487 0.063 0.000 0.986 146 N HN 0.322 nan 8.380 nan 0.000 0.428 147 L N 1.183 122.436 121.223 0.049 0.000 2.012 147 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 147 L C 2.300 179.259 176.870 0.149 0.000 1.073 147 L CA 1.006 55.903 54.840 0.095 0.000 0.748 147 L CB -0.457 41.564 42.059 -0.063 0.000 0.891 147 L HN 0.080 nan 8.230 nan 0.000 0.431 148 I N -0.115 120.521 120.570 0.110 0.000 2.118 148 I HA -0.355 3.815 4.170 -0.000 0.000 0.241 148 I C 2.831 179.178 176.117 0.384 0.000 1.070 148 I CA 1.426 62.852 61.300 0.209 0.000 1.327 148 I CB -0.569 37.556 38.000 0.209 0.000 1.034 148 I HN 0.233 nan 8.210 nan 0.000 0.405 149 A N 0.813 123.827 122.820 0.324 0.000 1.917 149 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 149 A C 2.305 180.139 177.584 0.416 0.000 1.182 149 A CA 1.630 53.877 52.037 0.350 0.000 0.633 149 A CB -0.998 18.107 19.000 0.174 0.000 0.819 149 A HN 0.441 nan 8.150 nan 0.000 0.448 150 L N 0.016 121.441 121.223 0.337 0.000 2.191 150 L HA -0.149 4.191 4.340 -0.000 0.000 0.212 150 L C 2.813 179.921 176.870 0.396 0.000 1.103 150 L CA 1.657 56.685 54.840 0.314 0.000 0.769 150 L CB -0.867 41.323 42.059 0.218 0.000 0.908 150 L HN 0.685 nan 8.230 nan 0.000 0.438 151 T N -4.061 110.734 114.554 0.401 0.000 3.051 151 T HA -0.171 4.178 4.350 -0.000 0.000 0.269 151 T C 1.335 176.126 174.700 0.152 0.000 1.127 151 T CA 0.809 63.023 62.100 0.191 0.000 1.107 151 T CB -0.392 68.367 68.868 -0.182 0.000 0.898 151 T HN 0.308 nan 8.240 nan 0.000 0.517 152 Y N 0.968 121.476 120.300 0.347 0.000 2.500 152 Y HA 0.351 4.901 4.550 -0.000 0.000 0.270 152 Y C 2.379 178.377 175.900 0.162 0.000 1.134 152 Y CA 0.041 58.319 58.100 0.296 0.000 1.293 152 Y CB 0.378 38.948 38.460 0.183 0.000 1.063 152 Y HN 0.344 nan 8.280 nan 0.000 0.534 153 V N -4.204 115.863 119.914 0.255 0.000 3.431 153 V HA 0.322 4.442 4.120 -0.000 0.000 0.255 153 V C 0.262 176.361 176.094 0.008 0.000 1.403 153 V CA -0.185 62.179 62.300 0.107 0.000 1.101 153 V CB -0.050 31.812 31.823 0.065 0.000 0.891 153 V HN -0.014 nan 8.190 nan 0.000 0.446 154 L N 1.697 122.937 121.223 0.028 0.000 2.375 154 L HA 0.514 4.854 4.340 -0.000 0.000 0.268 154 L C 0.381 177.289 176.870 0.063 0.000 1.058 154 L CA -0.390 54.419 54.840 -0.051 0.000 0.803 154 L CB 1.519 43.421 42.059 -0.262 0.000 1.212 154 L HN 0.281 nan 8.230 nan 0.000 0.451 155 E N 1.241 121.461 120.200 0.034 0.000 2.415 155 E HA -0.053 4.297 4.350 -0.000 0.000 0.263 155 E C -0.361 176.326 176.600 0.145 0.000 0.995 155 E CA -0.005 56.434 56.400 0.065 0.000 0.915 155 E CB 0.331 30.048 29.700 0.028 0.000 0.951 155 E HN 0.462 nan 8.360 nan 0.000 0.449 156 N N 4.603 123.357 118.700 0.089 0.000 3.178 156 N HA 0.012 4.752 4.740 -0.000 0.000 0.300 156 N C -1.132 174.365 175.510 -0.023 0.000 1.242 156 N CA 0.047 53.111 53.050 0.024 0.000 1.192 156 N CB 0.261 38.688 38.487 -0.101 0.000 1.463 156 N HN 0.372 nan 8.380 nan 0.000 0.539 157 D N -0.222 120.195 120.400 0.027 0.000 2.787 157 D HA 0.132 4.772 4.640 -0.000 0.000 0.246 157 D C 0.641 176.928 176.300 -0.020 0.000 1.150 157 D CA -0.435 53.559 54.000 -0.010 0.000 0.864 157 D CB 1.629 42.433 40.800 0.007 0.000 1.481 157 D HN 0.044 nan 8.370 nan 0.000 0.509 158 T N 2.418 116.925 114.554 -0.080 0.000 2.624 158 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 158 T C 1.807 176.446 174.700 -0.101 0.000 1.041 158 T CA 2.188 64.209 62.100 -0.132 0.000 1.159 158 T CB -0.177 68.601 68.868 -0.149 0.000 0.863 158 T HN 0.613 nan 8.240 nan 0.000 0.434 159 A N 0.629 123.410 122.820 -0.066 0.000 1.877 159 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 159 A C 2.637 180.167 177.584 -0.090 0.000 1.186 159 A CA 1.542 53.530 52.037 -0.082 0.000 0.620 159 A CB -0.997 17.984 19.000 -0.031 0.000 0.822 159 A HN 0.358 nan 8.150 nan 0.000 0.443 160 V N -1.602 118.293 119.914 -0.032 0.000 2.307 160 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 160 V C 2.279 178.364 176.094 -0.016 0.000 1.045 160 V CA 2.070 64.357 62.300 -0.021 0.000 1.024 160 V CB -0.863 30.960 31.823 0.001 0.000 0.651 160 V HN 0.568 nan 8.190 nan 0.000 0.449 161 F N 1.041 120.919 119.950 -0.121 0.000 2.146 161 F HA -0.167 4.360 4.527 -0.000 0.000 0.298 161 F C 2.546 178.248 175.800 -0.164 0.000 1.096 161 F CA 2.100 60.033 58.000 -0.112 0.000 1.275 161 F CB -0.548 38.377 39.000 -0.126 0.000 1.008 161 F HN 0.080 nan 8.300 nan 0.000 0.480 162 T N -0.064 114.479 114.554 -0.017 0.000 2.665 162 T HA -0.281 4.069 4.350 -0.000 0.000 0.268 162 T C 1.989 176.347 174.700 -0.570 0.000 1.035 162 T CA 1.806 63.715 62.100 -0.319 0.000 1.151 162 T CB -0.315 68.235 68.868 -0.530 0.000 0.862 162 T HN 0.054 nan 8.240 nan 0.000 0.438 163 R N 1.216 121.453 120.500 -0.437 0.000 2.091 163 R HA -0.059 4.281 4.340 -0.000 0.000 0.238 163 R C 2.432 178.726 176.300 -0.010 0.000 1.136 163 R CA 1.489 57.462 56.100 -0.211 0.000 0.959 163 R CB -0.609 29.647 30.300 -0.072 0.000 0.856 163 R HN 0.298 nan 8.270 nan 0.000 0.437 164 Q N 0.241 120.014 119.800 -0.046 0.000 2.084 164 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 164 Q C 2.262 178.285 176.000 0.039 0.000 0.978 164 Q CA 1.521 57.323 55.803 -0.003 0.000 0.844 164 Q CB -0.267 28.428 28.738 -0.071 0.000 0.898 164 Q HN 0.414 nan 8.270 nan 0.000 0.426 165 L N -1.149 120.105 121.223 0.051 0.000 2.046 165 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 165 L C 2.311 179.364 176.870 0.304 0.000 1.077 165 L CA 0.879 55.839 54.840 0.199 0.000 0.747 165 L CB -0.511 41.747 42.059 0.332 0.000 0.896 165 L HN 0.275 nan 8.230 nan 0.000 0.432 166 W N 0.963 122.319 121.300 0.093 0.000 2.338 166 W HA -0.166 4.494 4.660 -0.000 0.000 0.304 166 W C 2.548 179.045 176.519 -0.037 0.000 1.212 166 W CA 0.915 58.238 57.345 -0.036 0.000 1.264 166 W CB -0.795 28.648 29.460 -0.027 0.000 1.142 166 W HN 0.263 nan 8.180 nan 0.000 0.512 167 E N -1.130 119.218 120.200 0.247 0.000 2.153 167 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 167 E C 2.353 178.995 176.600 0.070 0.000 0.988 167 E CA 1.185 57.661 56.400 0.127 0.000 0.811 167 E CB -0.671 29.094 29.700 0.108 0.000 0.746 167 E HN 0.227 nan 8.360 nan 0.000 0.466 168 G N -0.095 108.747 108.800 0.069 0.000 2.679 168 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.212 168 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.212 168 G C 0.253 175.169 174.900 0.026 0.000 1.137 168 G CA 0.138 45.251 45.100 0.021 0.000 0.787 168 G HN 0.031 nan 8.290 nan 0.000 0.534 169 S N -2.095 113.626 115.700 0.035 0.000 2.570 169 S HA 0.263 4.733 4.470 -0.000 0.000 0.286 169 S C 0.740 175.321 174.600 -0.032 0.000 1.143 169 S CA -0.543 57.661 58.200 0.007 0.000 0.921 169 S CB 1.306 64.519 63.200 0.021 0.000 1.108 169 S HN 0.047 nan 8.310 nan 0.000 0.456 170 T N 2.280 116.802 114.554 -0.053 0.000 2.699 170 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 170 T C 1.902 176.489 174.700 -0.188 0.000 1.036 170 T CA 2.036 64.077 62.100 -0.099 0.000 1.147 170 T CB -0.287 68.536 68.868 -0.074 0.000 0.862 170 T HN 0.841 nan 8.240 nan 0.000 0.446 171 E N 0.471 120.561 120.200 -0.182 0.000 2.268 171 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 171 E C 2.131 178.534 176.600 -0.328 0.000 0.995 171 E CA 1.036 57.279 56.400 -0.262 0.000 0.836 171 E CB -0.811 28.789 29.700 -0.168 0.000 0.763 171 E HN 0.491 nan 8.360 nan 0.000 0.491 172 C N 1.152 120.265 119.300 -0.312 0.000 2.413 172 C HA -0.118 4.342 4.460 -0.000 0.000 0.276 172 C C 2.645 177.128 174.990 -0.844 0.000 1.248 172 C CA 0.784 59.446 59.018 -0.593 0.000 1.742 172 C CB -1.209 26.327 27.740 -0.341 0.000 2.017 172 C HN 0.557 nan 8.230 nan 0.000 0.481 173 L N 0.620 121.396 121.223 -0.745 0.000 2.079 173 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 173 L C 2.386 178.893 176.870 -0.604 0.000 1.081 173 L CA 1.598 55.795 54.840 -1.072 0.000 0.752 173 L CB -0.193 41.130 42.059 -1.226 0.000 0.896 173 L HN 0.210 nan 8.230 nan 0.000 0.433 174 V N -1.247 118.360 119.914 -0.512 0.000 2.453 174 V HA -0.192 3.927 4.120 -0.000 0.000 0.247 174 V C 2.307 178.256 176.094 -0.241 0.000 1.048 174 V CA 1.415 63.478 62.300 -0.395 0.000 1.049 174 V CB 0.191 31.638 31.823 -0.627 0.000 0.672 174 V HN 0.301 nan 8.190 nan 0.000 0.457 175 V N -0.105 119.653 119.914 -0.261 0.000 2.407 175 V HA -0.037 4.083 4.120 -0.000 0.000 0.245 175 V C 1.064 177.218 176.094 0.102 0.000 1.041 175 V CA 1.486 63.743 62.300 -0.071 0.000 1.040 175 V CB -0.439 31.375 31.823 -0.014 0.000 0.671 175 V HN 0.695 nan 8.190 nan 0.000 0.455 176 F N -0.847 119.174 119.950 0.118 0.000 2.622 176 F HA 0.549 5.076 4.527 -0.000 0.000 0.338 176 F C -1.918 174.079 175.800 0.327 0.000 1.334 176 F CA -2.754 55.361 58.000 0.192 0.000 1.179 176 F CB 0.058 39.169 39.000 0.184 0.000 1.471 176 F HN -0.038 nan 8.300 nan 0.000 0.576 177 P HA -0.142 nan 4.420 nan 0.000 0.222 177 P C 0.477 178.048 177.300 0.451 0.000 1.147 177 P CA 1.298 64.537 63.100 0.232 0.000 0.790 177 P CB 0.384 32.114 31.700 0.050 0.000 0.780 178 D N -0.389 120.240 120.400 0.382 0.000 2.363 178 D HA 0.132 4.772 4.640 -0.000 0.000 0.220 178 D C 1.436 178.019 176.300 0.473 0.000 0.994 178 D CA 1.034 55.242 54.000 0.346 0.000 0.890 178 D CB 0.033 40.961 40.800 0.213 0.000 0.906 178 D HN 0.197 nan 8.370 nan 0.000 0.530 179 G N -0.014 109.100 108.800 0.522 0.000 2.728 179 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.294 179 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.294 179 G C -0.632 174.314 174.900 0.077 0.000 1.342 179 G CA -0.494 44.790 45.100 0.308 0.000 0.866 179 G HN 0.124 nan 8.290 nan 0.000 0.534 180 V N 1.215 120.994 119.914 -0.224 0.000 2.378 180 V HA 0.687 4.806 4.120 -0.000 0.000 0.288 180 V C 1.145 176.873 176.094 -0.611 0.000 1.016 180 V CA 0.172 62.226 62.300 -0.410 0.000 0.840 180 V CB 1.211 32.794 31.823 -0.399 0.000 0.994 180 V HN 1.670 nan 8.190 nan 0.000 0.431 181 G N 5.634 113.951 108.800 -0.805 0.000 2.370 181 G HA2 0.579 4.539 3.960 -0.000 0.000 0.272 181 G HA3 0.579 4.539 3.960 -0.000 0.000 0.272 181 G C -0.522 174.152 174.900 -0.377 0.000 1.208 181 G CA -0.341 44.342 45.100 -0.696 0.000 0.856 181 G HN 0.494 nan 8.290 nan 0.000 0.500 182 I N 2.970 123.359 120.570 -0.301 0.000 2.389 182 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 182 I C 0.274 176.281 176.117 -0.184 0.000 0.999 182 I CA -0.552 60.581 61.300 -0.279 0.000 1.129 182 I CB 1.296 39.102 38.000 -0.323 0.000 1.288 182 I HN 0.233 nan 8.210 nan 0.000 0.444 183 L N 7.222 128.355 121.223 -0.152 0.000 2.439 183 L HA 0.435 4.775 4.340 -0.000 0.000 0.259 183 L C -1.837 174.934 176.870 -0.165 0.000 1.129 183 L CA -1.586 53.167 54.840 -0.146 0.000 0.803 183 L CB 0.701 42.660 42.059 -0.166 0.000 1.161 183 L HN 0.346 nan 8.230 nan 0.000 0.462 184 P HA -0.092 nan 4.420 nan 0.000 0.272 184 P C -0.933 176.298 177.300 -0.114 0.000 1.240 184 P CA -0.486 62.558 63.100 -0.093 0.000 0.791 184 P CB 0.374 32.047 31.700 -0.045 0.000 0.978 185 W N 2.544 123.724 121.300 -0.200 0.000 2.257 185 W HA 0.191 4.851 4.660 -0.000 0.000 0.337 185 W C -0.493 175.927 176.519 -0.165 0.000 1.321 185 W CA 0.634 57.879 57.345 -0.166 0.000 1.267 185 W CB 0.063 29.536 29.460 0.021 0.000 1.187 185 W HN 0.212 nan 8.180 nan 0.000 0.565 186 M N 5.317 124.293 119.600 -1.039 0.000 2.550 186 M HA 0.237 4.717 4.480 -0.000 0.000 0.292 186 M C -0.753 174.622 176.300 -1.541 0.000 1.221 186 M CA -1.311 53.404 55.300 -0.974 0.000 0.873 186 M CB 1.803 33.978 32.600 -0.708 0.000 1.727 186 M HN -0.059 nan 8.290 nan 0.000 0.459 187 V N 3.298 122.640 119.914 -0.954 0.000 2.493 187 V HA 0.113 4.233 4.120 -0.000 0.000 0.292 187 V C -2.065 173.717 176.094 -0.520 0.000 1.016 187 V CA -0.805 61.117 62.300 -0.630 0.000 1.097 187 V CB -0.375 31.326 31.823 -0.203 0.000 0.947 187 V HN 0.588 nan 8.190 nan 0.000 0.479 188 P HA 0.302 nan 4.420 nan 0.000 0.274 188 P C 0.944 178.166 177.300 -0.129 0.000 1.246 188 P CA 0.642 63.580 63.100 -0.269 0.000 0.795 188 P CB 0.703 32.431 31.700 0.047 0.000 1.006 189 G N -0.367 108.391 108.800 -0.070 0.000 2.168 189 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.263 189 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.263 189 G C 0.357 175.223 174.900 -0.058 0.000 0.977 189 G CA 0.712 45.804 45.100 -0.014 0.000 0.659 189 G HN 0.894 nan 8.290 nan 0.000 0.533 190 T N -2.656 111.821 114.554 -0.128 0.000 2.874 190 T HA 0.572 4.922 4.350 -0.000 0.000 0.281 190 T C 0.939 175.573 174.700 -0.110 0.000 0.994 190 T CA 0.197 62.227 62.100 -0.117 0.000 1.015 190 T CB 1.669 70.446 68.868 -0.152 0.000 1.028 190 T HN -0.107 nan 8.240 nan 0.000 0.523 191 D N 0.727 121.079 120.400 -0.080 0.000 2.144 191 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 191 D C 1.933 178.175 176.300 -0.096 0.000 0.984 191 D CA 1.285 55.245 54.000 -0.067 0.000 0.834 191 D CB -0.071 40.702 40.800 -0.044 0.000 0.955 191 D HN 0.737 nan 8.370 nan 0.000 0.465 192 E N 0.630 120.758 120.200 -0.120 0.000 2.077 192 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 192 E C 2.207 178.683 176.600 -0.206 0.000 0.989 192 E CA 0.295 56.611 56.400 -0.142 0.000 0.800 192 E CB -0.177 29.439 29.700 -0.140 0.000 0.746 192 E HN 0.296 nan 8.360 nan 0.000 0.452 193 I N 0.417 120.812 120.570 -0.291 0.000 2.315 193 I HA -0.151 4.018 4.170 -0.000 0.000 0.248 193 I C 2.095 178.029 176.117 -0.305 0.000 1.117 193 I CA 1.277 62.315 61.300 -0.437 0.000 1.404 193 I CB -0.266 37.288 38.000 -0.743 0.000 1.071 193 I HN 0.208 nan 8.210 nan 0.000 0.419 194 G N -0.014 108.670 108.800 -0.194 0.000 2.446 194 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 194 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 194 G C 1.484 176.323 174.900 -0.101 0.000 1.168 194 G CA 0.427 45.459 45.100 -0.112 0.000 0.771 194 G HN 0.356 nan 8.290 nan 0.000 0.551 195 Q N 0.466 120.208 119.800 -0.096 0.000 2.046 195 Q HA -0.020 4.320 4.340 -0.000 0.000 0.200 195 Q C 3.036 178.985 176.000 -0.084 0.000 0.975 195 Q CA 1.456 57.215 55.803 -0.073 0.000 0.836 195 Q CB -0.742 27.957 28.738 -0.065 0.000 0.896 195 Q HN 0.444 nan 8.270 nan 0.000 0.428 196 A N 0.650 123.399 122.820 -0.118 0.000 1.933 196 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 196 A C 2.349 179.872 177.584 -0.102 0.000 1.175 196 A CA 1.997 53.964 52.037 -0.118 0.000 0.628 196 A CB -0.780 18.120 19.000 -0.167 0.000 0.814 196 A HN 0.380 nan 8.150 nan 0.000 0.444 197 T N 0.178 114.660 114.554 -0.120 0.000 2.737 197 T HA 0.032 4.381 4.350 -0.000 0.000 0.265 197 T C 2.270 176.905 174.700 -0.109 0.000 1.038 197 T CA 1.474 63.505 62.100 -0.114 0.000 1.144 197 T CB -0.472 68.274 68.868 -0.203 0.000 0.866 197 T HN 0.595 nan 8.240 nan 0.000 0.434 198 A N 1.555 124.319 122.820 -0.094 0.000 1.908 198 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 198 A C 2.284 179.849 177.584 -0.032 0.000 1.181 198 A CA 1.703 53.708 52.037 -0.052 0.000 0.627 198 A CB -0.703 18.280 19.000 -0.028 0.000 0.818 198 A HN 0.568 nan 8.150 nan 0.000 0.445 199 Q N -0.866 118.913 119.800 -0.035 0.000 2.084 199 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 199 Q C 1.955 177.950 176.000 -0.008 0.000 0.978 199 Q CA 1.346 57.136 55.803 -0.022 0.000 0.844 199 Q CB -0.186 28.535 28.738 -0.028 0.000 0.898 199 Q HN 0.607 nan 8.270 nan 0.000 0.426 200 E N 0.239 120.440 120.200 0.003 0.000 2.150 200 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 200 E C 1.875 178.524 176.600 0.081 0.000 0.985 200 E CA 0.777 57.223 56.400 0.076 0.000 0.814 200 E CB -0.024 29.710 29.700 0.057 0.000 0.752 200 E HN 0.390 nan 8.360 nan 0.000 0.466 201 M N 0.549 120.159 119.600 0.015 0.000 2.460 201 M HA -0.113 4.366 4.480 -0.000 0.000 0.263 201 M C 1.903 178.199 176.300 -0.007 0.000 1.071 201 M CA 1.063 56.367 55.300 0.007 0.000 1.096 201 M CB -0.605 31.983 32.600 -0.019 0.000 1.408 201 M HN 0.124 nan 8.290 nan 0.000 0.463 202 Q N 0.021 119.809 119.800 -0.021 0.000 2.181 202 Q HA -0.155 4.185 4.340 -0.000 0.000 0.205 202 Q C 1.428 177.378 176.000 -0.083 0.000 0.980 202 Q CA 1.013 56.794 55.803 -0.036 0.000 0.862 202 Q CB 0.059 28.777 28.738 -0.032 0.000 0.905 202 Q HN 0.315 nan 8.270 nan 0.000 0.429 203 K N -0.915 119.380 120.400 -0.175 0.000 2.412 203 K HA 0.198 4.518 4.320 -0.000 0.000 0.202 203 K C -0.099 176.154 176.600 -0.580 0.000 1.102 203 K CA 0.333 56.385 56.287 -0.392 0.000 1.027 203 K CB 1.066 33.237 32.500 -0.548 0.000 0.931 203 K HN 0.189 nan 8.250 nan 0.000 0.557 204 H N -0.872 118.204 119.070 0.011 0.000 2.930 204 H HA 0.144 4.700 4.556 -0.000 0.000 0.371 204 H C 0.483 175.811 175.328 0.000 0.000 1.169 204 H CA -0.348 55.707 56.048 0.012 0.000 1.157 204 H CB 2.060 31.808 29.762 -0.024 0.000 1.789 204 H HN -0.092 nan 8.280 nan 0.000 0.547 205 S N 1.572 117.354 115.700 0.138 0.000 2.558 205 S HA 0.198 4.668 4.470 -0.000 0.000 0.217 205 S C 0.543 175.147 174.600 0.006 0.000 0.975 205 S CA -0.028 58.214 58.200 0.070 0.000 0.912 205 S CB 0.202 63.456 63.200 0.090 0.000 0.776 205 S HN 0.347 nan 8.310 nan 0.000 0.526 206 L N 1.485 122.689 121.223 -0.030 0.000 2.408 206 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 206 L C -1.402 175.360 176.870 -0.180 0.000 0.986 206 L CA -0.801 53.945 54.840 -0.157 0.000 0.820 206 L CB 2.448 44.316 42.059 -0.318 0.000 1.303 206 L HN -0.044 nan 8.230 nan 0.000 0.411 207 V N 4.171 123.968 119.914 -0.194 0.000 2.638 207 V HA 0.476 4.596 4.120 -0.000 0.000 0.306 207 V C -0.339 175.592 176.094 -0.272 0.000 1.052 207 V CA -0.465 61.707 62.300 -0.213 0.000 0.885 207 V CB 2.377 34.107 31.823 -0.155 0.000 0.999 207 V HN 0.514 nan 8.190 nan 0.000 0.424 208 L N 3.341 124.393 121.223 -0.284 0.000 2.325 208 L HA 0.541 4.881 4.340 -0.000 0.000 0.278 208 L C -1.230 175.613 176.870 -0.045 0.000 1.023 208 L CA -0.429 54.242 54.840 -0.282 0.000 0.811 208 L CB 1.923 43.696 42.059 -0.476 0.000 1.249 208 L HN 0.587 nan 8.230 nan 0.000 0.431 209 W N 3.403 124.527 121.300 -0.293 0.000 2.299 209 W HA 0.397 5.057 4.660 -0.000 0.000 0.319 209 W C -2.201 174.146 176.519 -0.288 0.000 1.008 209 W CA -3.129 54.032 57.345 -0.307 0.000 1.384 209 W CB 0.415 29.670 29.460 -0.342 0.000 1.220 209 W HN 0.149 nan 8.180 nan 0.000 0.402 210 P HA -0.051 nan 4.420 nan 0.000 0.265 210 P C 0.002 177.026 177.300 -0.459 0.000 1.187 210 P CA 0.695 63.424 63.100 -0.618 0.000 0.766 210 P CB 0.129 31.204 31.700 -1.042 0.000 0.820 211 F N -1.696 118.232 119.950 -0.038 0.000 3.006 211 F HA -0.313 4.214 4.527 -0.000 0.000 0.289 211 F C 1.058 177.010 175.800 0.253 0.000 0.772 211 F CA 0.990 59.005 58.000 0.026 0.000 1.162 211 F CB -2.149 36.861 39.000 0.018 0.000 1.382 211 F HN 0.612 nan 8.300 nan 0.000 0.406 212 H N -1.472 117.711 119.070 0.188 0.000 1.997 212 H HA 0.558 5.114 4.556 -0.000 0.000 0.148 212 H C 1.196 176.520 175.328 -0.006 0.000 1.058 212 H CA 0.426 56.543 56.048 0.115 0.000 1.092 212 H CB 1.331 31.240 29.762 0.246 0.000 0.873 212 H HN 0.235 nan 8.280 nan 0.000 0.301 213 G N 0.810 109.750 108.800 0.233 0.000 2.335 213 G HA2 0.338 4.298 3.960 -0.000 0.000 0.291 213 G HA3 0.338 4.298 3.960 -0.000 0.000 0.291 213 G C -2.036 172.797 174.900 -0.112 0.000 1.261 213 G CA 0.027 45.168 45.100 0.068 0.000 0.871 213 G HN 0.365 nan 8.290 nan 0.000 0.491 214 V N -0.600 119.179 119.914 -0.224 0.000 2.914 214 V HA 0.902 5.022 4.120 -0.000 0.000 0.314 214 V C -1.597 174.282 176.094 -0.358 0.000 1.084 214 V CA -0.992 61.117 62.300 -0.320 0.000 0.963 214 V CB 1.880 33.481 31.823 -0.371 0.000 1.025 214 V HN 0.700 nan 8.190 nan 0.000 0.432 215 F N 2.982 122.630 119.950 -0.503 0.000 2.518 215 F HA 0.837 5.364 4.527 -0.000 0.000 0.323 215 F C 0.554 176.159 175.800 -0.326 0.000 1.129 215 F CA -0.124 57.606 58.000 -0.450 0.000 0.920 215 F CB 2.318 40.956 39.000 -0.605 0.000 1.160 215 F HN 0.675 nan 8.300 nan 0.000 0.440 216 G N 1.021 109.724 108.800 -0.161 0.000 2.519 216 G HA2 0.559 4.519 3.960 -0.000 0.000 0.307 216 G HA3 0.559 4.519 3.960 -0.000 0.000 0.307 216 G C -1.653 173.215 174.900 -0.053 0.000 1.266 216 G CA -0.765 44.273 45.100 -0.104 0.000 0.970 216 G HN 0.592 nan 8.290 nan 0.000 0.481 217 S N -0.936 114.755 115.700 -0.015 0.000 2.568 217 S HA 0.932 5.402 4.470 -0.000 0.000 0.293 217 S C -0.023 174.610 174.600 0.054 0.000 1.089 217 S CA 0.174 58.379 58.200 0.009 0.000 0.945 217 S CB 1.724 64.924 63.200 0.000 0.000 1.077 217 S HN 1.818 nan 8.310 nan 0.000 0.485 218 G N 2.146 110.996 108.800 0.084 0.000 2.523 218 G HA2 0.488 4.448 3.960 -0.000 0.000 0.291 218 G HA3 0.488 4.448 3.960 -0.000 0.000 0.291 218 G C -2.913 172.063 174.900 0.127 0.000 1.450 218 G CA -0.815 44.348 45.100 0.106 0.000 0.790 218 G HN 0.408 nan 8.290 nan 0.000 0.496 219 P HA 0.096 nan 4.420 nan 0.000 0.224 219 P C 0.823 178.202 177.300 0.133 0.000 1.157 219 P CA 1.283 64.451 63.100 0.115 0.000 0.799 219 P CB 0.356 32.108 31.700 0.086 0.000 0.809 220 T N -4.507 110.134 114.554 0.145 0.000 2.883 220 T HA 0.421 4.771 4.350 -0.000 0.000 0.296 220 T C 1.100 175.925 174.700 0.207 0.000 1.117 220 T CA -0.823 61.379 62.100 0.171 0.000 1.006 220 T CB 1.027 69.971 68.868 0.126 0.000 1.191 220 T HN -0.222 nan 8.240 nan 0.000 0.508 221 L N 0.411 121.785 121.223 0.251 0.000 2.013 221 L HA -0.103 4.237 4.340 -0.000 0.000 0.212 221 L C 2.336 179.358 176.870 0.253 0.000 1.073 221 L CA 1.748 56.747 54.840 0.264 0.000 0.753 221 L CB -0.606 41.624 42.059 0.285 0.000 0.890 221 L HN 0.711 nan 8.230 nan 0.000 0.432 222 D N -0.090 120.428 120.400 0.196 0.000 2.104 222 D HA -0.182 4.458 4.640 -0.000 0.000 0.194 222 D C 2.191 178.608 176.300 0.194 0.000 0.994 222 D CA 1.255 55.347 54.000 0.154 0.000 0.830 222 D CB -0.086 40.766 40.800 0.085 0.000 0.959 222 D HN 0.375 nan 8.370 nan 0.000 0.452 223 E N -0.320 119.979 120.200 0.165 0.000 2.106 223 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 223 E C 2.004 178.710 176.600 0.178 0.000 0.984 223 E CA 1.213 57.705 56.400 0.154 0.000 0.806 223 E CB 0.013 29.785 29.700 0.120 0.000 0.750 223 E HN 0.227 nan 8.360 nan 0.000 0.458 224 T N 0.850 115.520 114.554 0.192 0.000 2.737 224 T HA -0.137 4.213 4.350 -0.000 0.000 0.265 224 T C 1.537 176.360 174.700 0.205 0.000 1.038 224 T CA 0.834 63.037 62.100 0.172 0.000 1.144 224 T CB -0.440 68.526 68.868 0.165 0.000 0.866 224 T HN 0.154 nan 8.240 nan 0.000 0.434 225 F N 2.008 122.041 119.950 0.139 0.000 2.091 225 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 225 F C 2.487 178.398 175.800 0.184 0.000 1.103 225 F CA 1.482 59.594 58.000 0.186 0.000 1.228 225 F CB -0.656 38.458 39.000 0.190 0.000 0.984 225 F HN 0.211 nan 8.300 nan 0.000 0.477 226 G N 0.290 109.357 108.800 0.445 0.000 2.440 226 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.218 226 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.218 226 G C 1.521 176.549 174.900 0.213 0.000 1.154 226 G CA 1.031 46.322 45.100 0.318 0.000 0.767 226 G HN 0.427 nan 8.290 nan 0.000 0.552 227 L N 0.701 122.025 121.223 0.168 0.000 1.994 227 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 227 L C 2.685 179.582 176.870 0.045 0.000 1.071 227 L CA 1.523 56.444 54.840 0.136 0.000 0.745 227 L CB -0.502 41.620 42.059 0.104 0.000 0.892 227 L HN 0.264 nan 8.230 nan 0.000 0.431 228 I N -0.318 120.218 120.570 -0.057 0.000 2.226 228 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 228 I C 2.190 178.181 176.117 -0.210 0.000 1.100 228 I CA 1.539 62.698 61.300 -0.235 0.000 1.374 228 I CB -0.491 37.276 38.000 -0.389 0.000 1.057 228 I HN 0.363 nan 8.210 nan 0.000 0.413 229 D N 0.497 120.888 120.400 -0.015 0.000 2.144 229 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 229 D C 2.105 178.507 176.300 0.170 0.000 0.984 229 D CA 1.511 55.638 54.000 0.212 0.000 0.834 229 D CB 0.035 41.073 40.800 0.397 0.000 0.955 229 D HN 0.194 nan 8.370 nan 0.000 0.465 230 T N -0.277 114.378 114.554 0.168 0.000 2.674 230 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 230 T C 1.956 176.802 174.700 0.244 0.000 1.039 230 T CA 1.748 63.974 62.100 0.211 0.000 1.150 230 T CB -0.546 68.481 68.868 0.264 0.000 0.864 230 T HN 0.240 nan 8.240 nan 0.000 0.427 231 A N 1.387 124.324 122.820 0.196 0.000 1.933 231 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 231 A C 2.209 179.810 177.584 0.029 0.000 1.175 231 A CA 2.046 54.134 52.037 0.085 0.000 0.628 231 A CB -0.565 18.255 19.000 -0.299 0.000 0.814 231 A HN 0.491 nan 8.150 nan 0.000 0.444 232 E N 0.230 120.402 120.200 -0.047 0.000 2.107 232 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 232 E C 1.909 178.548 176.600 0.066 0.000 0.982 232 E CA 1.676 58.042 56.400 -0.056 0.000 0.809 232 E CB -0.163 29.409 29.700 -0.214 0.000 0.756 232 E HN 0.459 nan 8.360 nan 0.000 0.459 233 K N 0.127 120.595 120.400 0.112 0.000 2.026 233 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 233 K C 2.238 178.886 176.600 0.079 0.000 1.048 233 K CA 1.749 58.104 56.287 0.112 0.000 0.929 233 K CB -0.989 31.585 32.500 0.124 0.000 0.713 233 K HN 0.090 nan 8.250 nan 0.000 0.439 234 S N -0.345 115.414 115.700 0.098 0.000 2.359 234 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 234 S C 1.989 176.608 174.600 0.032 0.000 1.035 234 S CA 1.545 59.794 58.200 0.081 0.000 1.018 234 S CB -0.719 62.578 63.200 0.161 0.000 0.876 234 S HN 0.489 nan 8.310 nan 0.000 0.448 235 A N 0.805 123.653 122.820 0.047 0.000 1.908 235 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 235 A C 2.173 179.752 177.584 -0.009 0.000 1.181 235 A CA 1.990 54.038 52.037 0.019 0.000 0.627 235 A CB -0.992 18.040 19.000 0.054 0.000 0.818 235 A HN 0.751 nan 8.150 nan 0.000 0.445 236 Q N -0.357 119.454 119.800 0.018 0.000 2.061 236 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 236 Q C 2.024 178.007 176.000 -0.028 0.000 0.984 236 Q CA 2.070 57.882 55.803 0.016 0.000 0.846 236 Q CB -0.233 28.535 28.738 0.050 0.000 0.902 236 Q HN 0.428 nan 8.270 nan 0.000 0.421 237 V N 1.117 121.009 119.914 -0.037 0.000 2.295 237 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 237 V C 2.368 178.361 176.094 -0.169 0.000 1.049 237 V CA 1.689 63.946 62.300 -0.071 0.000 1.024 237 V CB -0.557 31.238 31.823 -0.046 0.000 0.648 237 V HN 0.400 nan 8.190 nan 0.000 0.447 238 L N -0.506 120.568 121.223 -0.248 0.000 2.042 238 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 238 L C 2.486 178.949 176.870 -0.679 0.000 1.076 238 L CA 1.190 55.678 54.840 -0.587 0.000 0.749 238 L CB -0.774 40.946 42.059 -0.566 0.000 0.893 238 L HN 0.200 nan 8.230 nan 0.000 0.432 239 V N -0.004 119.741 119.914 -0.281 0.000 2.332 239 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 239 V C 2.515 178.565 176.094 -0.073 0.000 1.055 239 V CA 1.879 64.121 62.300 -0.097 0.000 1.038 239 V CB -0.552 31.273 31.823 0.004 0.000 0.651 239 V HN 0.429 nan 8.190 nan 0.000 0.450 240 K N -0.372 119.976 120.400 -0.087 0.000 2.026 240 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 240 K C 2.069 178.636 176.600 -0.055 0.000 1.048 240 K CA 1.505 57.762 56.287 -0.050 0.000 0.929 240 K CB -0.458 32.017 32.500 -0.042 0.000 0.713 240 K HN 0.330 nan 8.250 nan 0.000 0.439 241 V N 0.872 120.707 119.914 -0.131 0.000 2.255 241 V HA -0.288 3.831 4.120 -0.000 0.000 0.247 241 V C 2.028 178.138 176.094 0.027 0.000 1.051 241 V CA 1.768 64.009 62.300 -0.098 0.000 1.018 241 V CB -0.721 30.998 31.823 -0.172 0.000 0.641 241 V HN 0.324 nan 8.190 nan 0.000 0.445 242 Y N 0.299 120.597 120.300 -0.003 0.000 2.207 242 Y HA -0.230 4.320 4.550 -0.000 0.000 0.287 242 Y C 2.864 178.764 175.900 0.000 0.000 1.156 242 Y CA 0.938 59.035 58.100 -0.005 0.000 1.182 242 Y CB -0.360 38.095 38.460 -0.009 0.000 0.979 242 Y HN 0.213 nan 8.280 nan 0.000 0.521 243 S N 0.154 115.940 115.700 0.142 0.000 2.399 243 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 243 S C 1.589 176.223 174.600 0.056 0.000 1.022 243 S CA 1.160 59.407 58.200 0.079 0.000 0.983 243 S CB -0.257 62.972 63.200 0.048 0.000 0.803 243 S HN 0.427 nan 8.310 nan 0.000 0.480 244 M N 0.351 119.982 119.600 0.052 0.000 2.563 244 M HA 0.199 4.679 4.480 -0.000 0.000 0.231 244 M C 1.327 177.655 176.300 0.046 0.000 1.136 244 M CA 0.352 55.674 55.300 0.038 0.000 1.026 244 M CB 0.315 32.930 32.600 0.024 0.000 1.597 244 M HN 0.462 nan 8.290 nan 0.000 0.495 245 G N 0.390 109.230 108.800 0.066 0.000 2.163 245 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.213 245 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.213 245 G C 0.351 175.296 174.900 0.074 0.000 0.991 245 G CA -0.232 44.903 45.100 0.057 0.000 0.653 245 G HN 0.912 nan 8.290 nan 0.000 0.518 246 G N -1.090 107.785 108.800 0.125 0.000 2.603 246 G HA2 0.222 4.182 3.960 -0.000 0.000 0.686 246 G HA3 0.222 4.182 3.960 -0.000 0.000 0.686 246 G C -0.076 174.894 174.900 0.118 0.000 1.286 246 G CA -0.128 45.074 45.100 0.171 0.000 0.871 246 G HN 1.071 nan 8.290 nan 0.000 0.568 247 M N 1.224 120.901 119.600 0.128 0.000 2.227 247 M HA 0.208 4.688 4.480 -0.000 0.000 0.349 247 M C 1.621 177.953 176.300 0.053 0.000 1.443 247 M CA -0.157 55.191 55.300 0.079 0.000 1.110 247 M CB 0.932 33.584 32.600 0.088 0.000 1.773 247 M HN 0.523 nan 8.290 nan 0.000 0.463 248 K N 1.942 122.365 120.400 0.038 0.000 2.186 248 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 248 K C 0.613 177.229 176.600 0.026 0.000 1.052 248 K CA 0.932 57.236 56.287 0.028 0.000 0.965 248 K CB 0.245 32.758 32.500 0.022 0.000 0.746 248 K HN 0.718 nan 8.250 nan 0.000 0.457 249 Q N -0.540 119.276 119.800 0.027 0.000 2.565 249 Q HA 0.454 4.794 4.340 -0.000 0.000 0.294 249 Q C -0.813 175.204 176.000 0.029 0.000 1.005 249 Q CA -0.625 55.193 55.803 0.025 0.000 0.771 249 Q CB 2.333 31.083 28.738 0.019 0.000 1.486 249 Q HN -0.092 nan 8.270 nan 0.000 0.422 250 T N -0.662 113.910 114.554 0.030 0.000 2.693 250 T HA 0.488 4.838 4.350 -0.000 0.000 0.304 250 T C -1.093 173.627 174.700 0.032 0.000 1.471 250 T CA -0.738 61.383 62.100 0.034 0.000 0.993 250 T CB 1.027 69.924 68.868 0.048 0.000 1.554 250 T HN 0.543 nan 8.240 nan 0.000 0.496 251 I N 3.558 124.150 120.570 0.037 0.000 2.517 251 I HA 0.230 4.400 4.170 -0.000 0.000 0.285 251 I C 1.221 177.365 176.117 0.045 0.000 1.106 251 I CA -0.257 61.063 61.300 0.033 0.000 1.402 251 I CB 0.779 38.796 38.000 0.029 0.000 1.399 251 I HN 0.645 nan 8.210 nan 0.000 0.535 252 S N 6.369 122.090 115.700 0.034 0.000 2.645 252 S HA 0.242 4.712 4.470 -0.000 0.000 0.266 252 S C 1.174 175.800 174.600 0.045 0.000 1.258 252 S CA -0.663 57.560 58.200 0.039 0.000 0.990 252 S CB 1.591 64.808 63.200 0.028 0.000 0.967 252 S HN 0.756 nan 8.310 nan 0.000 0.556 253 R N 0.687 121.219 120.500 0.053 0.000 2.091 253 R HA -0.172 4.168 4.340 -0.000 0.000 0.238 253 R C 1.807 178.126 176.300 0.031 0.000 1.136 253 R CA 2.168 58.303 56.100 0.058 0.000 0.959 253 R CB -0.621 29.716 30.300 0.062 0.000 0.856 253 R HN 0.853 nan 8.270 nan 0.000 0.437 254 E N 0.559 120.774 120.200 0.024 0.000 2.058 254 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 254 E C 1.908 178.510 176.600 0.003 0.000 0.997 254 E CA 1.974 58.381 56.400 0.013 0.000 0.801 254 E CB -0.144 29.564 29.700 0.013 0.000 0.746 254 E HN 0.517 nan 8.360 nan 0.000 0.450 255 E N 0.467 120.670 120.200 0.004 0.000 2.051 255 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 255 E C 2.170 178.753 176.600 -0.029 0.000 0.991 255 E CA 1.003 57.400 56.400 -0.006 0.000 0.799 255 E CB -0.227 29.473 29.700 -0.001 0.000 0.748 255 E HN 0.202 nan 8.360 nan 0.000 0.449 256 L N 0.704 121.904 121.223 -0.039 0.000 2.042 256 L HA -0.214 4.126 4.340 -0.000 0.000 0.210 256 L C 2.468 179.269 176.870 -0.114 0.000 1.076 256 L CA 0.967 55.742 54.840 -0.107 0.000 0.749 256 L CB -0.414 41.590 42.059 -0.092 0.000 0.893 256 L HN 0.171 nan 8.230 nan 0.000 0.432 257 I N -0.115 120.422 120.570 -0.054 0.000 2.163 257 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 257 I C 2.825 178.922 176.117 -0.033 0.000 1.085 257 I CA 1.321 62.598 61.300 -0.040 0.000 1.347 257 I CB -0.492 37.502 38.000 -0.009 0.000 1.044 257 I HN 0.217 nan 8.210 nan 0.000 0.408 258 A N 0.562 123.369 122.820 -0.021 0.000 1.908 258 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 258 A C 2.261 179.849 177.584 0.006 0.000 1.181 258 A CA 1.630 53.662 52.037 -0.009 0.000 0.627 258 A CB -0.858 18.139 19.000 -0.004 0.000 0.818 258 A HN 0.390 nan 8.150 nan 0.000 0.445 259 L N 0.088 121.312 121.223 0.001 0.000 2.012 259 L HA -0.072 4.268 4.340 -0.000 0.000 0.210 259 L C 2.435 179.349 176.870 0.074 0.000 1.073 259 L CA 2.441 57.310 54.840 0.048 0.000 0.748 259 L CB -1.021 41.003 42.059 -0.058 0.000 0.891 259 L HN 0.311 nan 8.230 nan 0.000 0.431 260 G N -1.051 107.723 108.800 -0.043 0.000 2.422 260 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.218 260 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.218 260 G C 1.663 176.570 174.900 0.013 0.000 1.146 260 G CA 0.821 45.894 45.100 -0.046 0.000 0.769 260 G HN 0.408 nan 8.290 nan 0.000 0.547 261 K N -0.038 120.362 120.400 -0.000 0.000 2.009 261 K HA -0.121 4.199 4.320 -0.000 0.000 0.210 261 K C 2.579 179.167 176.600 -0.021 0.000 1.049 261 K CA 1.355 57.637 56.287 -0.008 0.000 0.929 261 K CB -0.156 32.335 32.500 -0.015 0.000 0.714 261 K HN 0.113 nan 8.250 nan 0.000 0.440 262 R N 0.815 121.298 120.500 -0.028 0.000 2.091 262 R HA -0.115 4.225 4.340 -0.000 0.000 0.238 262 R C 1.585 177.713 176.300 -0.286 0.000 1.136 262 R CA 1.633 57.640 56.100 -0.155 0.000 0.959 262 R CB -0.493 29.700 30.300 -0.178 0.000 0.856 262 R HN 0.130 nan 8.270 nan 0.000 0.437 263 F N -0.377 119.537 119.950 -0.059 0.000 2.797 263 F HA 0.304 4.831 4.527 -0.000 0.000 0.302 263 F C 1.373 177.145 175.800 -0.046 0.000 1.130 263 F CA 0.626 58.592 58.000 -0.056 0.000 1.387 263 F CB 0.356 39.311 39.000 -0.074 0.000 1.107 263 F HN 0.314 nan 8.300 nan 0.000 0.577 264 G N 1.505 110.341 108.800 0.060 0.000 2.246 264 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.273 264 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.273 264 G C -0.140 174.785 174.900 0.042 0.000 1.055 264 G CA 0.256 45.375 45.100 0.031 0.000 0.851 264 G HN 0.512 nan 8.290 nan 0.000 0.500 265 V N -3.661 116.276 119.914 0.039 0.000 2.864 265 V HA 0.939 5.059 4.120 -0.000 0.000 0.314 265 V C 0.204 176.298 176.094 -0.000 0.000 1.073 265 V CA -0.557 61.754 62.300 0.018 0.000 0.956 265 V CB 2.244 34.065 31.823 -0.003 0.000 1.023 265 V HN 0.362 nan 8.190 nan 0.000 0.435 266 T N 4.558 119.121 114.554 0.015 0.000 2.801 266 T HA 0.523 4.873 4.350 -0.000 0.000 0.306 266 T C -2.583 172.144 174.700 0.046 0.000 1.020 266 T CA -0.714 61.401 62.100 0.025 0.000 0.948 266 T CB 0.859 69.751 68.868 0.040 0.000 0.962 266 T HN 0.736 nan 8.240 nan 0.000 0.465 267 P HA 0.198 nan 4.420 nan 0.000 0.275 267 P C -0.086 177.383 177.300 0.282 0.000 1.227 267 P CA -0.923 62.211 63.100 0.057 0.000 0.781 267 P CB 0.443 32.024 31.700 -0.198 0.000 0.906 268 L N 2.789 124.313 121.223 0.502 0.000 2.667 268 L HA 0.002 4.342 4.340 -0.000 0.000 0.278 268 L C 1.392 178.443 176.870 0.301 0.000 1.217 268 L CA 0.572 55.627 54.840 0.359 0.000 0.935 268 L CB -0.429 41.822 42.059 0.321 0.000 1.193 268 L HN 0.565 nan 8.230 nan 0.000 0.493 269 A N 3.348 126.277 122.820 0.182 0.000 1.902 269 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 269 A C 2.176 179.836 177.584 0.128 0.000 1.181 269 A CA 1.881 54.003 52.037 0.142 0.000 0.623 269 A CB -0.912 18.144 19.000 0.094 0.000 0.818 269 A HN 0.998 nan 8.150 nan 0.000 0.443 270 S N 0.248 116.008 115.700 0.100 0.000 2.382 270 S HA 0.020 4.490 4.470 -0.000 0.000 0.228 270 S C 2.085 176.717 174.600 0.055 0.000 1.027 270 S CA 1.346 59.585 58.200 0.066 0.000 0.991 270 S CB -0.700 62.528 63.200 0.046 0.000 0.823 270 S HN 0.899 nan 8.310 nan 0.000 0.469 271 A N 1.360 124.203 122.820 0.038 0.000 1.930 271 A HA 0.202 4.522 4.320 -0.000 0.000 0.217 271 A C 2.187 179.856 177.584 0.143 0.000 1.175 271 A CA 1.279 53.285 52.037 -0.052 0.000 0.627 271 A CB -0.721 18.007 19.000 -0.454 0.000 0.815 271 A HN 0.486 nan 8.150 nan 0.000 0.443 272 L N -0.632 120.775 121.223 0.307 0.000 2.217 272 L HA 0.101 4.441 4.340 -0.000 0.000 0.211 272 L C 2.527 179.500 176.870 0.171 0.000 1.107 272 L CA 1.606 56.642 54.840 0.327 0.000 0.783 272 L CB -0.408 41.828 42.059 0.296 0.000 0.919 272 L HN 0.315 nan 8.230 nan 0.000 0.442 273 A N -0.844 122.049 122.820 0.123 0.000 2.119 273 A HA 0.067 4.386 4.320 -0.000 0.000 0.217 273 A C 1.306 178.930 177.584 0.067 0.000 1.153 273 A CA 0.324 52.410 52.037 0.081 0.000 0.692 273 A CB -0.643 18.395 19.000 0.065 0.000 0.799 273 A HN 0.375 nan 8.150 nan 0.000 0.458 274 L N 0.000 121.265 121.223 0.069 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.871 54.840 0.051 0.000 0.813 274 L CB 0.000 42.083 42.059 0.040 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502