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 2v9n_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQNITQSWFV QGMIKATTDA WLKGWDERNG GNLTLRLDDA DIAPYHDNFH DATA SEQUENCE QQPRYIPLSQ PMPLLANTPF IVTGSGKFFR NVQLDPAFNL GIVKVDSDGA DATA SEQUENCE GYHILWGLTN EAVPTSELPA HFLSHCERIK ATNGKDRVIM HCHATNLIAL DATA SEQUENCE TYVLENDTAV FTRQLWEGST ECLVVFPDGV GILPWMVPGT DAIGQATAQE 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 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.048 0.000 0.988 1 M CB 0.000 32.534 32.600 -0.111 0.000 1.302 2 Q N 2.928 122.752 119.800 0.040 0.000 2.479 2 Q HA 0.190 4.530 4.340 0.000 0.000 0.267 2 Q C -0.375 175.712 176.000 0.145 0.000 1.071 2 Q CA -0.147 55.703 55.803 0.078 0.000 0.935 2 Q CB 0.394 29.179 28.738 0.079 0.000 1.295 2 Q HN 0.743 nan 8.270 nan 0.000 0.476 3 N N 1.324 120.066 118.700 0.070 0.000 2.479 3 N HA -0.064 4.676 4.740 0.000 0.000 0.257 3 N C 0.704 176.142 175.510 -0.119 0.000 1.232 3 N CA 0.064 53.133 53.050 0.031 0.000 0.920 3 N CB 0.633 39.123 38.487 0.005 0.000 1.105 3 N HN 0.848 nan 8.380 nan 0.000 0.444 4 I N 2.323 122.689 120.570 -0.339 0.000 2.530 4 I HA -0.291 3.879 4.170 0.000 0.000 0.257 4 I C 2.030 177.633 176.117 -0.858 0.000 1.179 4 I CA 1.417 62.094 61.300 -1.039 0.000 1.440 4 I CB -0.127 37.226 38.000 -1.079 0.000 1.087 4 I HN 0.736 nan 8.210 nan 0.000 0.440 5 T N -1.823 112.459 114.554 -0.453 0.000 2.929 5 T HA -0.175 4.175 4.350 0.000 0.000 0.271 5 T C 1.591 176.114 174.700 -0.295 0.000 1.085 5 T CA 0.851 62.776 62.100 -0.293 0.000 1.125 5 T CB -0.241 68.594 68.868 -0.054 0.000 0.874 5 T HN 0.362 nan 8.240 nan 0.000 0.494 6 Q N 1.920 121.551 119.800 -0.281 0.000 2.360 6 Q HA 0.224 4.564 4.340 0.000 0.000 0.202 6 Q C 1.220 177.059 176.000 -0.269 0.000 0.915 6 Q CA 0.161 55.844 55.803 -0.200 0.000 0.943 6 Q CB 0.006 28.690 28.738 -0.089 0.000 1.064 6 Q HN 0.814 nan 8.270 nan 0.000 0.511 7 S N 0.536 115.900 115.700 -0.561 0.000 2.576 7 S HA 0.016 4.486 4.470 0.000 0.000 0.272 7 S C 1.234 175.470 174.600 -0.606 0.000 1.352 7 S CA -0.647 57.113 58.200 -0.733 0.000 1.021 7 S CB 0.386 62.545 63.200 -1.734 0.000 0.887 7 S HN 0.555 nan 8.310 nan 0.000 0.542 8 W N 2.488 123.573 121.300 -0.358 0.000 2.342 8 W HA -0.180 4.480 4.660 0.000 0.000 0.297 8 W C 1.346 177.778 176.519 -0.145 0.000 1.213 8 W CA 1.097 58.344 57.345 -0.163 0.000 1.251 8 W CB -1.246 28.209 29.460 -0.008 0.000 1.136 8 W HN 0.826 nan 8.180 nan 0.000 0.526 9 F N 0.649 119.985 119.950 -1.023 0.000 2.234 9 F HA 0.060 4.587 4.527 0.000 0.000 0.296 9 F C 2.242 177.771 175.800 -0.451 0.000 1.089 9 F CA 0.857 58.242 58.000 -1.025 0.000 1.343 9 F CB -1.636 36.467 39.000 -1.495 0.000 1.040 9 F HN -0.254 nan 8.300 nan 0.000 0.498 10 V N 0.768 120.281 119.914 -0.668 0.000 2.358 10 V HA -0.224 3.896 4.120 0.000 0.000 0.246 10 V C 2.638 178.612 176.094 -0.199 0.000 1.047 10 V CA 1.832 63.922 62.300 -0.348 0.000 1.035 10 V CB -0.756 30.780 31.823 -0.478 0.000 0.658 10 V HN 0.349 nan 8.190 nan 0.000 0.452 11 Q N 0.306 119.973 119.800 -0.221 0.000 2.124 11 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 11 Q C 2.407 178.391 176.000 -0.026 0.000 0.977 11 Q CA 1.926 57.672 55.803 -0.096 0.000 0.850 11 Q CB -0.868 27.827 28.738 -0.072 0.000 0.901 11 Q HN 0.687 nan 8.270 nan 0.000 0.429 12 G N 0.548 109.360 108.800 0.021 0.000 2.418 12 G HA2 -0.218 3.742 3.960 0.000 0.000 0.217 12 G HA3 -0.218 3.742 3.960 0.000 0.000 0.217 12 G C 1.460 176.387 174.900 0.045 0.000 1.158 12 G CA 0.658 45.810 45.100 0.086 0.000 0.771 12 G HN 0.172 nan 8.290 nan 0.000 0.545 13 M N 0.317 119.928 119.600 0.019 0.000 2.117 13 M HA 0.042 4.522 4.480 0.000 0.000 0.262 13 M C 2.644 178.919 176.300 -0.043 0.000 1.065 13 M CA 0.991 56.290 55.300 -0.002 0.000 1.114 13 M CB -0.916 31.687 32.600 0.005 0.000 1.361 13 M HN 0.236 nan 8.290 nan 0.000 0.408 14 I N -0.108 120.441 120.570 -0.035 0.000 2.179 14 I HA -0.331 3.839 4.170 0.000 0.000 0.242 14 I C 2.637 178.734 176.117 -0.034 0.000 1.088 14 I CA 1.330 62.608 61.300 -0.036 0.000 1.357 14 I CB -0.463 37.521 38.000 -0.025 0.000 1.051 14 I HN 0.329 nan 8.210 nan 0.000 0.409 15 K N 1.147 121.528 120.400 -0.032 0.000 2.057 15 K HA -0.189 4.131 4.320 0.000 0.000 0.207 15 K C 2.208 178.758 176.600 -0.084 0.000 1.049 15 K CA 1.538 57.793 56.287 -0.054 0.000 0.931 15 K CB -0.100 32.367 32.500 -0.056 0.000 0.714 15 K HN 0.300 nan 8.250 nan 0.000 0.440 16 A N 0.747 123.534 122.820 -0.055 0.000 1.873 16 A HA -0.148 4.172 4.320 0.000 0.000 0.215 16 A C 2.202 179.842 177.584 0.093 0.000 1.186 16 A CA 2.280 54.316 52.037 -0.003 0.000 0.616 16 A CB -1.157 17.911 19.000 0.114 0.000 0.823 16 A HN 0.626 nan 8.150 nan 0.000 0.442 17 T N -3.058 111.463 114.554 -0.055 0.000 2.821 17 T HA -0.123 4.227 4.350 0.000 0.000 0.267 17 T C 1.803 176.593 174.700 0.149 0.000 1.046 17 T CA 2.036 64.029 62.100 -0.179 0.000 1.139 17 T CB -0.985 67.521 68.868 -0.604 0.000 0.871 17 T HN 0.322 nan 8.240 nan 0.000 0.454 18 T N 1.964 116.577 114.554 0.097 0.000 2.737 18 T HA -0.074 4.276 4.350 0.000 0.000 0.265 18 T C 1.720 176.537 174.700 0.194 0.000 1.038 18 T CA 1.393 63.600 62.100 0.177 0.000 1.144 18 T CB -0.573 68.350 68.868 0.091 0.000 0.866 18 T HN 0.381 nan 8.240 nan 0.000 0.434 19 D N 1.445 121.886 120.400 0.069 0.000 2.123 19 D HA -0.023 4.617 4.640 0.000 0.000 0.196 19 D C 2.328 178.689 176.300 0.102 0.000 0.992 19 D CA 1.261 55.255 54.000 -0.009 0.000 0.833 19 D CB -0.449 40.167 40.800 -0.308 0.000 0.954 19 D HN 0.405 nan 8.370 nan 0.000 0.455 20 A N 0.949 123.971 122.820 0.337 0.000 1.898 20 A HA -0.152 4.168 4.320 0.000 0.000 0.216 20 A C 2.146 179.816 177.584 0.143 0.000 1.181 20 A CA 1.169 53.383 52.037 0.296 0.000 0.620 20 A CB -1.198 18.210 19.000 0.680 0.000 0.819 20 A HN 0.509 nan 8.150 nan 0.000 0.442 21 W N 0.907 122.303 121.300 0.161 0.000 2.318 21 W HA -0.221 4.439 4.660 0.000 0.000 0.313 21 W C 1.468 177.967 176.519 -0.034 0.000 1.221 21 W CA 1.849 59.243 57.345 0.081 0.000 1.266 21 W CB -0.455 29.084 29.460 0.132 0.000 1.150 21 W HN 0.297 nan 8.180 nan 0.000 0.496 22 L N 1.118 122.157 121.223 -0.306 0.000 2.191 22 L HA -0.221 4.119 4.340 0.000 0.000 0.212 22 L C 2.570 179.156 176.870 -0.473 0.000 1.103 22 L CA 1.148 55.728 54.840 -0.433 0.000 0.769 22 L CB -0.795 41.160 42.059 -0.172 0.000 0.908 22 L HN -0.170 nan 8.230 nan 0.000 0.438 23 K N 0.283 120.348 120.400 -0.558 0.000 2.439 23 K HA 0.009 4.329 4.320 0.000 0.000 0.197 23 K C 1.348 177.569 176.600 -0.631 0.000 1.041 23 K CA 0.908 56.715 56.287 -0.799 0.000 0.970 23 K CB -0.213 31.189 32.500 -1.831 0.000 0.773 23 K HN 0.422 nan 8.250 nan 0.000 0.479 24 G N 0.544 109.038 108.800 -0.509 0.000 2.137 24 G HA2 -0.166 3.795 3.960 0.000 0.000 0.237 24 G HA3 -0.166 3.795 3.960 0.000 0.000 0.237 24 G C 0.190 175.107 174.900 0.029 0.000 1.002 24 G CA 0.124 45.054 45.100 -0.284 0.000 0.702 24 G HN 0.228 nan 8.290 nan 0.000 0.515 25 W N 0.519 121.751 121.300 -0.113 0.000 3.278 25 W HA 0.400 5.060 4.660 0.000 0.000 0.308 25 W C 0.415 176.831 176.519 -0.172 0.000 1.253 25 W CA -0.120 57.164 57.345 -0.102 0.000 1.759 25 W CB 0.230 29.623 29.460 -0.110 0.000 1.093 25 W HN 0.299 nan 8.180 nan 0.000 0.648 26 D N 1.401 121.833 120.400 0.053 0.000 3.100 26 D HA -0.032 4.608 4.640 0.000 0.000 0.350 26 D C 0.232 176.558 176.300 0.044 0.000 1.310 26 D CA 0.067 53.982 54.000 -0.142 0.000 0.741 26 D CB 0.884 41.506 40.800 -0.297 0.000 1.248 26 D HN 0.052 nan 8.370 nan 0.000 0.527 27 E N 1.343 121.574 120.200 0.051 0.000 2.437 27 E HA 0.008 4.358 4.350 0.000 0.000 0.263 27 E C 0.835 177.337 176.600 -0.164 0.000 1.030 27 E CA 0.051 56.491 56.400 0.068 0.000 0.934 27 E CB 1.821 31.555 29.700 0.058 0.000 0.943 27 E HN 0.286 nan 8.360 nan 0.000 0.444 28 R N 1.968 122.212 120.500 -0.426 0.000 3.853 28 R HA -0.302 4.038 4.340 0.000 0.000 0.440 28 R C 0.819 176.564 176.300 -0.925 0.000 0.241 28 R CA 2.160 57.692 56.100 -0.946 0.000 1.395 28 R CB -1.497 28.600 30.300 -0.337 0.000 0.984 28 R HN 0.917 nan 8.270 nan 0.000 0.570 29 N N 1.099 119.601 118.700 -0.330 0.000 2.276 29 N HA 0.103 4.843 4.740 0.000 0.000 0.212 29 N C 0.135 175.553 175.510 -0.153 0.000 1.127 29 N CA 0.635 53.656 53.050 -0.049 0.000 0.834 29 N CB 0.473 39.055 38.487 0.157 0.000 1.014 29 N HN 0.582 nan 8.380 nan 0.000 0.491 30 G N -0.153 108.475 108.800 -0.287 0.000 2.340 30 G HA2 0.434 4.394 3.960 0.000 0.000 0.245 30 G HA3 0.434 4.394 3.960 0.000 0.000 0.245 30 G C 0.526 174.891 174.900 -0.892 0.000 1.294 30 G CA 0.414 45.173 45.100 -0.568 0.000 0.896 30 G HN 0.608 nan 8.290 nan 0.000 0.522 31 G N 1.599 109.905 108.800 -0.824 0.000 2.663 31 G HA2 0.300 4.260 3.960 0.000 0.000 0.686 31 G HA3 0.300 4.260 3.960 0.000 0.000 0.686 31 G C -0.750 174.087 174.900 -0.104 0.000 1.246 31 G CA -0.290 44.378 45.100 -0.719 0.000 0.795 31 G HN 1.788 nan 8.290 nan 0.000 0.627 32 N N -1.426 117.411 118.700 0.229 0.000 2.710 32 N HA 0.740 5.480 4.740 0.000 0.000 0.257 32 N C -1.448 174.274 175.510 0.353 0.000 1.327 32 N CA -0.954 52.307 53.050 0.352 0.000 0.861 32 N CB 2.175 40.762 38.487 0.167 0.000 1.532 32 N HN 1.272 nan 8.380 nan 0.000 0.499 33 L N 0.206 121.531 121.223 0.170 0.000 2.505 33 L HA 0.824 5.164 4.340 0.000 0.000 0.266 33 L C -1.368 175.567 176.870 0.108 0.000 0.954 33 L CA 0.021 54.987 54.840 0.210 0.000 0.852 33 L CB 2.132 44.267 42.059 0.127 0.000 1.282 33 L HN 0.940 nan 8.230 nan 0.000 0.403 34 T N 2.551 117.284 114.554 0.299 0.000 2.886 34 T HA 0.723 5.073 4.350 0.000 0.000 0.292 34 T C -1.252 173.762 174.700 0.522 0.000 1.012 34 T CA -0.618 61.711 62.100 0.382 0.000 0.982 34 T CB 1.573 70.727 68.868 0.477 0.000 1.018 34 T HN 0.674 nan 8.240 nan 0.000 0.451 35 L N 2.232 123.699 121.223 0.407 0.000 2.376 35 L HA 0.651 4.991 4.340 0.000 0.000 0.275 35 L C -0.045 176.905 176.870 0.133 0.000 0.987 35 L CA -0.900 54.123 54.840 0.305 0.000 0.828 35 L CB 1.804 43.980 42.059 0.196 0.000 1.249 35 L HN 0.893 nan 8.230 nan 0.000 0.409 36 R N 4.879 125.343 120.500 -0.060 0.000 2.347 36 R HA 0.595 4.935 4.340 0.000 0.000 0.304 36 R C -1.192 174.887 176.300 -0.369 0.000 1.072 36 R CA -0.252 55.450 56.100 -0.663 0.000 0.980 36 R CB 0.436 30.326 30.300 -0.683 0.000 0.986 36 R HN 0.828 nan 8.270 nan 0.000 0.448 37 L N 2.301 123.243 121.223 -0.468 0.000 2.298 37 L HA 0.471 4.811 4.340 0.000 0.000 0.268 37 L C -0.311 176.413 176.870 -0.245 0.000 1.010 37 L CA -1.201 53.459 54.840 -0.300 0.000 0.812 37 L CB 1.629 43.422 42.059 -0.444 0.000 1.331 37 L HN 0.620 nan 8.230 nan 0.000 0.450 38 D N -0.714 119.607 120.400 -0.132 0.000 2.272 38 D HA 0.133 4.773 4.640 0.000 0.000 0.247 38 D C 0.203 176.461 176.300 -0.070 0.000 0.990 38 D CA -0.443 53.507 54.000 -0.083 0.000 0.931 38 D CB 1.593 42.385 40.800 -0.014 0.000 1.195 38 D HN 0.376 nan 8.370 nan 0.000 0.477 39 D N 0.900 121.276 120.400 -0.039 0.000 2.133 39 D HA -0.168 4.473 4.640 0.000 0.000 0.195 39 D C 1.714 178.033 176.300 0.033 0.000 0.997 39 D CA 1.266 55.268 54.000 0.004 0.000 0.840 39 D CB -0.023 40.786 40.800 0.015 0.000 0.947 39 D HN 0.465 nan 8.370 nan 0.000 0.452 40 A N 0.859 123.698 122.820 0.032 0.000 2.070 40 A HA -0.173 4.147 4.320 0.000 0.000 0.220 40 A C 1.758 179.407 177.584 0.108 0.000 1.159 40 A CA 1.396 53.467 52.037 0.056 0.000 0.656 40 A CB -0.200 18.829 19.000 0.048 0.000 0.800 40 A HN 0.063 nan 8.150 nan 0.000 0.453 41 D N 0.205 120.671 120.400 0.109 0.000 2.117 41 D HA -0.137 4.503 4.640 0.000 0.000 0.197 41 D C 1.871 178.323 176.300 0.253 0.000 0.987 41 D CA 1.890 56.001 54.000 0.185 0.000 0.829 41 D CB -0.241 40.520 40.800 -0.064 0.000 0.961 41 D HN 0.764 nan 8.370 nan 0.000 0.460 42 I N -2.535 118.119 120.570 0.141 0.000 3.708 42 I HA 0.283 4.453 4.170 0.000 0.000 0.302 42 I C 2.193 178.544 176.117 0.390 0.000 1.255 42 I CA 0.094 61.597 61.300 0.339 0.000 1.362 42 I CB 0.032 38.158 38.000 0.209 0.000 1.100 42 I HN -0.217 nan 8.210 nan 0.000 0.434 43 A N 2.723 125.668 122.820 0.209 0.000 1.892 43 A HA -0.088 4.232 4.320 0.000 0.000 0.218 43 A C 0.218 177.785 177.584 -0.029 0.000 1.188 43 A CA 2.094 54.188 52.037 0.095 0.000 0.631 43 A CB -2.114 16.902 19.000 0.026 0.000 0.822 43 A HN 0.418 nan 8.150 nan 0.000 0.447 44 P HA -0.120 nan 4.420 nan 0.000 0.222 44 P C 0.244 177.302 177.300 -0.404 0.000 1.147 44 P CA 1.001 63.914 63.100 -0.311 0.000 0.790 44 P CB -0.181 31.230 31.700 -0.481 0.000 0.780 45 Y N -2.887 117.364 120.300 -0.081 0.000 2.532 45 Y HA 0.103 4.653 4.550 0.000 0.000 0.283 45 Y C 2.354 177.942 175.900 -0.520 0.000 1.181 45 Y CA -0.198 57.800 58.100 -0.171 0.000 1.256 45 Y CB -0.909 37.517 38.460 -0.057 0.000 1.112 45 Y HN 0.144 nan 8.280 nan 0.000 0.521 46 H N 0.676 119.319 119.070 -0.712 0.000 2.394 46 H HA -0.250 4.306 4.556 0.000 0.000 0.297 46 H C 1.385 176.270 175.328 -0.737 0.000 1.113 46 H CA 2.042 57.358 56.048 -1.221 0.000 1.277 46 H CB 0.171 29.618 29.762 -0.525 0.000 1.370 46 H HN 0.455 nan 8.280 nan 0.000 0.506 47 D N -0.253 119.970 120.400 -0.295 0.000 2.264 47 D HA -0.091 4.549 4.640 0.000 0.000 0.208 47 D C 1.428 177.681 176.300 -0.077 0.000 0.966 47 D CA 0.936 54.849 54.000 -0.145 0.000 0.864 47 D CB -0.215 40.553 40.800 -0.054 0.000 0.933 47 D HN 0.501 nan 8.370 nan 0.000 0.499 48 N N -1.063 117.607 118.700 -0.049 0.000 2.467 48 N HA -0.002 4.738 4.740 0.000 0.000 0.184 48 N C -0.267 175.443 175.510 0.334 0.000 1.106 48 N CA -0.301 52.834 53.050 0.141 0.000 0.892 48 N CB 0.163 38.752 38.487 0.170 0.000 0.969 48 N HN 0.051 nan 8.380 nan 0.000 0.454 49 F N 1.362 121.337 119.950 0.041 0.000 2.444 49 F HA 0.136 4.663 4.527 0.000 0.000 0.331 49 F C 1.261 177.045 175.800 -0.027 0.000 1.167 49 F CA -1.290 56.727 58.000 0.027 0.000 1.262 49 F CB -0.177 38.792 39.000 -0.051 0.000 1.196 49 F HN -0.008 nan 8.300 nan 0.000 0.583 50 H N 0.893 120.118 119.070 0.258 0.000 2.972 50 H HA -0.002 4.554 4.556 0.000 0.000 0.343 50 H C 1.118 176.511 175.328 0.109 0.000 1.054 50 H CA 0.449 56.577 56.048 0.133 0.000 1.412 50 H CB 0.558 30.369 29.762 0.081 0.000 1.385 50 H HN 0.532 nan 8.280 nan 0.000 0.600 51 Q N 1.481 121.403 119.800 0.203 0.000 2.124 51 Q HA -0.176 4.165 4.340 0.000 0.000 0.202 51 Q C 0.361 176.430 176.000 0.115 0.000 0.977 51 Q CA 1.204 57.081 55.803 0.124 0.000 0.850 51 Q CB 0.259 29.053 28.738 0.093 0.000 0.901 51 Q HN 0.498 nan 8.270 nan 0.000 0.429 52 Q N 0.408 120.285 119.800 0.128 0.000 2.932 52 Q HA 0.244 4.584 4.340 0.000 0.000 0.248 52 Q C -2.598 173.464 176.000 0.103 0.000 0.982 52 Q CA -1.936 53.925 55.803 0.097 0.000 0.730 52 Q CB 1.395 30.172 28.738 0.066 0.000 1.249 52 Q HN -0.086 nan 8.270 nan 0.000 0.476 53 P HA 0.043 nan 4.420 nan 0.000 0.263 53 P C -0.770 176.651 177.300 0.200 0.000 1.195 53 P CA 0.060 63.256 63.100 0.161 0.000 0.762 53 P CB 0.556 32.371 31.700 0.193 0.000 0.799 54 R N 2.305 122.848 120.500 0.072 0.000 2.543 54 R HA 0.200 4.540 4.340 0.000 0.000 0.277 54 R C -0.206 176.130 176.300 0.060 0.000 1.074 54 R CA -0.054 56.075 56.100 0.048 0.000 1.076 54 R CB 0.111 30.373 30.300 -0.063 0.000 0.993 54 R HN 0.467 nan 8.270 nan 0.000 0.459 55 Y N 3.495 123.702 120.300 -0.154 0.000 2.330 55 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 55 Y C -0.616 175.054 175.900 -0.383 0.000 1.036 55 Y CA -0.751 57.099 58.100 -0.415 0.000 1.125 55 Y CB 0.793 38.988 38.460 -0.441 0.000 1.194 55 Y HN 0.410 nan 8.280 nan 0.000 0.469 56 I N 8.516 128.338 120.570 -1.246 0.000 2.533 56 I HA 0.365 4.535 4.170 0.000 0.000 0.290 56 I C -2.530 172.771 176.117 -1.360 0.000 1.056 56 I CA -2.439 58.223 61.300 -1.063 0.000 1.057 56 I CB 2.229 39.722 38.000 -0.846 0.000 1.240 56 I HN 0.489 nan 8.210 nan 0.000 0.423 57 P HA 0.204 nan 4.420 nan 0.000 0.271 57 P C -0.472 176.638 177.300 -0.317 0.000 1.218 57 P CA -0.197 62.630 63.100 -0.455 0.000 0.780 57 P CB 0.612 32.217 31.700 -0.159 0.000 0.901 58 L N 1.305 122.447 121.223 -0.135 0.000 2.464 58 L HA 0.058 4.398 4.340 0.000 0.000 0.264 58 L C 1.937 178.809 176.870 0.003 0.000 1.199 58 L CA 0.137 54.994 54.840 0.028 0.000 0.818 58 L CB 0.276 42.413 42.059 0.131 0.000 1.102 58 L HN 0.472 nan 8.230 nan 0.000 0.473 59 S N 0.302 116.012 115.700 0.017 0.000 2.419 59 S HA -0.133 4.337 4.470 0.000 0.000 0.233 59 S C 0.373 174.981 174.600 0.012 0.000 1.016 59 S CA 0.678 58.880 58.200 0.003 0.000 0.974 59 S CB -0.277 62.922 63.200 -0.001 0.000 0.786 59 S HN 0.728 nan 8.310 nan 0.000 0.492 60 Q N -0.660 119.160 119.800 0.033 0.000 2.522 60 Q HA 0.582 4.922 4.340 0.000 0.000 0.285 60 Q C -3.579 172.454 176.000 0.055 0.000 0.982 60 Q CA -2.531 53.293 55.803 0.035 0.000 0.805 60 Q CB 0.629 29.384 28.738 0.028 0.000 1.457 60 Q HN -0.064 nan 8.270 nan 0.000 0.394 61 P HA 0.071 nan 4.420 nan 0.000 0.265 61 P C -0.942 176.400 177.300 0.069 0.000 1.193 61 P CA 0.495 63.632 63.100 0.062 0.000 0.765 61 P CB 0.275 32.004 31.700 0.049 0.000 0.823 62 M N 5.242 124.893 119.600 0.084 0.000 2.389 62 M HA 0.205 4.685 4.480 0.000 0.000 0.206 62 M C -1.774 174.568 176.300 0.070 0.000 0.976 62 M CA -1.470 53.879 55.300 0.082 0.000 0.648 62 M CB 1.996 34.661 32.600 0.107 0.000 1.474 62 M HN 0.180 nan 8.290 nan 0.000 0.398 63 P HA -0.161 nan 4.420 nan 0.000 0.219 63 P C 1.418 178.745 177.300 0.045 0.000 1.146 63 P CA 0.930 64.061 63.100 0.052 0.000 0.808 63 P CB 0.315 32.041 31.700 0.043 0.000 0.779 64 L N -0.662 120.586 121.223 0.042 0.000 2.191 64 L HA -0.072 4.268 4.340 0.000 0.000 0.212 64 L C 2.022 178.910 176.870 0.030 0.000 1.103 64 L CA 1.637 56.498 54.840 0.035 0.000 0.769 64 L CB -1.118 40.965 42.059 0.039 0.000 0.908 64 L HN -0.120 nan 8.230 nan 0.000 0.438 65 L N -0.260 120.983 121.223 0.035 0.000 2.611 65 L HA 0.268 4.608 4.340 0.000 0.000 0.229 65 L C 1.118 178.017 176.870 0.047 0.000 1.137 65 L CA -0.147 54.709 54.840 0.028 0.000 0.901 65 L CB -0.813 41.238 42.059 -0.013 0.000 1.098 65 L HN 0.202 nan 8.230 nan 0.000 0.456 66 A N 0.917 123.769 122.820 0.053 0.000 2.584 66 A HA -0.024 4.296 4.320 0.000 0.000 0.239 66 A C 0.993 178.610 177.584 0.055 0.000 1.043 66 A CA 0.283 52.360 52.037 0.066 0.000 0.756 66 A CB -0.149 18.886 19.000 0.058 0.000 0.963 66 A HN 0.666 nan 8.150 nan 0.000 0.511 67 N N -0.122 118.625 118.700 0.079 0.000 2.800 67 N HA -0.138 4.602 4.740 0.000 0.000 0.250 67 N C -0.264 175.265 175.510 0.031 0.000 1.078 67 N CA 1.729 54.819 53.050 0.066 0.000 0.804 67 N CB -1.765 36.749 38.487 0.045 0.000 1.135 67 N HN 0.733 nan 8.380 nan 0.000 0.565 68 T N 2.298 116.866 114.554 0.023 0.000 2.767 68 T HA 0.432 4.783 4.350 0.000 0.000 0.284 68 T C -2.303 172.355 174.700 -0.070 0.000 0.973 68 T CA -1.033 61.017 62.100 -0.084 0.000 0.996 68 T CB 2.653 71.433 68.868 -0.146 0.000 0.927 68 T HN -0.007 nan 8.240 nan 0.000 0.456 69 P HA 0.593 nan 4.420 nan 0.000 0.286 69 P C -1.256 175.828 177.300 -0.360 0.000 1.261 69 P CA -0.636 62.386 63.100 -0.130 0.000 0.821 69 P CB 0.808 32.426 31.700 -0.136 0.000 1.013 70 F N 0.935 120.809 119.950 -0.126 0.000 2.588 70 F HA 0.516 5.043 4.527 0.000 0.000 0.314 70 F C 0.288 176.044 175.800 -0.075 0.000 1.069 70 F CA -1.019 56.915 58.000 -0.110 0.000 0.931 70 F CB 1.967 40.951 39.000 -0.026 0.000 1.260 70 F HN 0.145 nan 8.300 nan 0.000 0.465 71 I N 3.828 124.473 120.570 0.125 0.000 2.377 71 I HA 0.732 4.902 4.170 0.000 0.000 0.293 71 I C -1.230 174.978 176.117 0.151 0.000 0.987 71 I CA -0.743 60.630 61.300 0.120 0.000 1.185 71 I CB 0.977 39.022 38.000 0.076 0.000 1.341 71 I HN 0.472 nan 8.210 nan 0.000 0.455 72 V N 2.793 122.767 119.914 0.099 0.000 3.007 72 V HA 0.660 4.780 4.120 0.000 0.000 0.311 72 V C -0.137 175.949 176.094 -0.015 0.000 1.120 72 V CA -0.425 61.883 62.300 0.015 0.000 0.980 72 V CB 1.484 33.253 31.823 -0.089 0.000 1.033 72 V HN 0.801 nan 8.190 nan 0.000 0.429 73 T N 0.930 115.455 114.554 -0.048 0.000 2.910 73 T HA 0.665 5.015 4.350 0.000 0.000 0.293 73 T C 0.568 175.236 174.700 -0.052 0.000 1.015 73 T CA 0.219 62.300 62.100 -0.031 0.000 1.094 73 T CB 0.963 69.848 68.868 0.028 0.000 0.968 73 T HN 1.659 nan 8.240 nan 0.000 0.521 74 G N 0.743 109.513 108.800 -0.051 0.000 2.507 74 G HA2 0.433 4.393 3.960 0.000 0.000 0.271 74 G HA3 0.433 4.393 3.960 0.000 0.000 0.271 74 G C -0.087 174.790 174.900 -0.040 0.000 1.189 74 G CA -0.771 44.278 45.100 -0.086 0.000 0.859 74 G HN 0.890 nan 8.290 nan 0.000 0.542 75 S N -0.335 115.333 115.700 -0.054 0.000 2.531 75 S HA 0.436 4.907 4.470 0.000 0.000 0.279 75 S C 1.573 176.177 174.600 0.007 0.000 1.305 75 S CA 0.968 59.162 58.200 -0.009 0.000 1.058 75 S CB 0.240 63.428 63.200 -0.019 0.000 0.899 75 S HN 2.152 nan 8.310 nan 0.000 0.493 76 G N 3.815 112.657 108.800 0.069 0.000 2.184 76 G HA2 -0.204 3.756 3.960 0.000 0.000 0.264 76 G HA3 -0.204 3.756 3.960 0.000 0.000 0.264 76 G C 0.002 175.011 174.900 0.182 0.000 0.975 76 G CA 0.257 45.427 45.100 0.117 0.000 0.642 76 G HN 0.650 nan 8.290 nan 0.000 0.536 77 K N 0.044 120.532 120.400 0.147 0.000 2.185 77 K HA 0.515 4.836 4.320 0.000 0.000 0.271 77 K C -0.067 176.787 176.600 0.424 0.000 1.013 77 K CA -0.623 55.773 56.287 0.182 0.000 0.943 77 K CB 0.499 33.037 32.500 0.063 0.000 0.998 77 K HN 0.025 nan 8.250 nan 0.000 0.468 78 F N 2.149 122.151 119.950 0.088 0.000 2.411 78 F HA 0.145 4.672 4.527 0.000 0.000 0.350 78 F C 1.469 177.368 175.800 0.166 0.000 1.114 78 F CA -1.373 56.674 58.000 0.078 0.000 1.135 78 F CB -0.020 38.955 39.000 -0.040 0.000 1.120 78 F HN 0.388 nan 8.300 nan 0.000 0.495 79 F N 1.702 121.710 119.950 0.097 0.000 2.154 79 F HA -0.209 4.318 4.527 0.000 0.000 0.301 79 F C 2.501 178.287 175.800 -0.024 0.000 1.087 79 F CA 1.284 59.329 58.000 0.075 0.000 1.274 79 F CB -0.490 38.597 39.000 0.145 0.000 1.009 79 F HN 0.468 nan 8.300 nan 0.000 0.485 80 R N 0.695 121.147 120.500 -0.080 0.000 2.127 80 R HA -0.166 4.174 4.340 0.000 0.000 0.238 80 R C 1.289 177.441 176.300 -0.248 0.000 1.134 80 R CA 1.391 57.131 56.100 -0.601 0.000 0.975 80 R CB -0.459 29.015 30.300 -1.375 0.000 0.865 80 R HN 0.267 nan 8.270 nan 0.000 0.447 81 N N -0.156 118.511 118.700 -0.056 0.000 2.373 81 N HA -0.026 4.714 4.740 0.000 0.000 0.181 81 N C 1.640 177.158 175.510 0.014 0.000 1.082 81 N CA 0.262 53.299 53.050 -0.022 0.000 0.885 81 N CB 0.199 38.692 38.487 0.010 0.000 0.977 81 N HN -0.027 nan 8.380 nan 0.000 0.462 82 V N 2.461 122.389 119.914 0.023 0.000 2.324 82 V HA -0.300 3.820 4.120 0.000 0.000 0.250 82 V C 2.590 178.692 176.094 0.013 0.000 1.060 82 V CA 2.031 64.341 62.300 0.016 0.000 1.042 82 V CB -0.714 31.086 31.823 -0.037 0.000 0.650 82 V HN 0.505 nan 8.190 nan 0.000 0.450 83 Q N -0.077 119.723 119.800 -0.001 0.000 2.226 83 Q HA -0.155 4.185 4.340 0.000 0.000 0.204 83 Q C 2.031 178.031 176.000 0.000 0.000 0.975 83 Q CA 1.804 57.607 55.803 0.000 0.000 0.866 83 Q CB -0.379 28.360 28.738 0.002 0.000 0.915 83 Q HN 0.589 nan 8.270 nan 0.000 0.440 84 L N -0.239 120.980 121.223 -0.007 0.000 2.307 84 L HA 0.144 4.484 4.340 0.000 0.000 0.211 84 L C 0.450 177.313 176.870 -0.011 0.000 1.099 84 L CA 0.373 55.202 54.840 -0.018 0.000 0.816 84 L CB 0.334 42.368 42.059 -0.042 0.000 0.952 84 L HN 0.178 nan 8.230 nan 0.000 0.455 85 D N -1.434 118.976 120.400 0.017 0.000 2.584 85 D HA 0.137 4.777 4.640 0.000 0.000 0.238 85 D C -2.104 174.250 176.300 0.089 0.000 1.302 85 D CA -1.237 52.788 54.000 0.041 0.000 0.884 85 D CB 1.149 41.951 40.800 0.003 0.000 1.456 85 D HN -0.226 nan 8.370 nan 0.000 0.528 86 P HA -0.112 nan 4.420 nan 0.000 0.216 86 P C 1.256 178.610 177.300 0.090 0.000 1.153 86 P CA 1.416 64.604 63.100 0.147 0.000 0.858 86 P CB 0.303 32.137 31.700 0.223 0.000 0.789 87 A N -1.631 121.191 122.820 0.004 0.000 2.015 87 A HA -0.162 4.158 4.320 0.000 0.000 0.219 87 A C 2.046 179.471 177.584 -0.265 0.000 1.163 87 A CA 1.114 52.892 52.037 -0.431 0.000 0.646 87 A CB -1.729 17.076 19.000 -0.324 0.000 0.806 87 A HN 0.155 nan 8.150 nan 0.000 0.448 88 F N 0.590 120.424 119.950 -0.194 0.000 2.367 88 F HA 0.017 4.545 4.527 0.000 0.000 0.298 88 F C 1.760 177.489 175.800 -0.120 0.000 1.094 88 F CA 1.450 59.363 58.000 -0.145 0.000 1.409 88 F CB 0.140 39.078 39.000 -0.104 0.000 1.064 88 F HN 0.215 nan 8.300 nan 0.000 0.528 89 N N -0.268 118.403 118.700 -0.048 0.000 2.294 89 N HA 0.205 4.945 4.740 0.000 0.000 0.186 89 N C -0.105 175.361 175.510 -0.075 0.000 1.107 89 N CA 0.297 53.306 53.050 -0.068 0.000 0.884 89 N CB 1.179 39.700 38.487 0.056 0.000 1.030 89 N HN 0.207 nan 8.380 nan 0.000 0.482 90 L N -0.533 120.645 121.223 -0.074 0.000 2.309 90 L HA 0.748 5.088 4.340 0.000 0.000 0.261 90 L C 0.119 176.947 176.870 -0.070 0.000 1.021 90 L CA -1.037 53.800 54.840 -0.005 0.000 0.823 90 L CB 2.318 44.471 42.059 0.158 0.000 1.366 90 L HN -0.131 nan 8.230 nan 0.000 0.423 91 G N 0.569 109.400 108.800 0.053 0.000 2.690 91 G HA2 0.704 4.664 3.960 0.000 0.000 0.293 91 G HA3 0.704 4.664 3.960 0.000 0.000 0.293 91 G C -1.574 173.475 174.900 0.248 0.000 1.399 91 G CA -0.483 44.672 45.100 0.092 0.000 0.890 91 G HN 0.373 nan 8.290 nan 0.000 0.485 92 I N 1.291 122.064 120.570 0.338 0.000 2.339 92 I HA 0.447 4.617 4.170 0.000 0.000 0.290 92 I C 0.138 176.318 176.117 0.105 0.000 0.994 92 I CA -1.014 60.402 61.300 0.194 0.000 1.191 92 I CB 1.753 39.843 38.000 0.150 0.000 1.343 92 I HN 0.379 nan 8.210 nan 0.000 0.458 93 V N 3.323 123.290 119.914 0.088 0.000 2.715 93 V HA 0.630 4.751 4.120 0.000 0.000 0.310 93 V C -0.679 175.509 176.094 0.156 0.000 1.054 93 V CA -0.825 61.538 62.300 0.104 0.000 0.928 93 V CB 1.887 33.657 31.823 -0.089 0.000 1.007 93 V HN 0.776 nan 8.190 nan 0.000 0.437 94 K N 3.123 123.650 120.400 0.212 0.000 2.463 94 K HA 0.665 4.985 4.320 0.000 0.000 0.255 94 K C -1.124 175.658 176.600 0.302 0.000 0.942 94 K CA -0.670 55.744 56.287 0.212 0.000 0.814 94 K CB 2.081 34.674 32.500 0.154 0.000 1.122 94 K HN 0.765 nan 8.250 nan 0.000 0.425 95 V N 4.224 124.304 119.914 0.277 0.000 2.655 95 V HA -0.056 4.064 4.120 0.000 0.000 0.300 95 V C 0.494 176.734 176.094 0.244 0.000 1.044 95 V CA -0.188 62.281 62.300 0.282 0.000 1.095 95 V CB 0.531 32.481 31.823 0.212 0.000 0.952 95 V HN 0.938 nan 8.190 nan 0.000 0.485 96 D N 3.286 123.848 120.400 0.270 0.000 2.414 96 D HA 0.058 4.699 4.640 0.000 0.000 0.251 96 D C 1.348 177.748 176.300 0.166 0.000 1.252 96 D CA 0.118 54.269 54.000 0.253 0.000 0.999 96 D CB 0.439 41.425 40.800 0.311 0.000 1.093 96 D HN 0.498 nan 8.370 nan 0.000 0.515 97 S N -1.233 114.547 115.700 0.133 0.000 2.474 97 S HA -0.141 4.329 4.470 0.000 0.000 0.235 97 S C 0.795 175.443 174.600 0.080 0.000 0.997 97 S CA 0.700 58.955 58.200 0.091 0.000 0.949 97 S CB -0.265 62.978 63.200 0.071 0.000 0.766 97 S HN 0.491 nan 8.310 nan 0.000 0.517 98 D N 1.053 121.508 120.400 0.091 0.000 2.367 98 D HA 0.212 4.852 4.640 0.000 0.000 0.207 98 D C 1.402 177.753 176.300 0.086 0.000 1.034 98 D CA 0.742 54.789 54.000 0.078 0.000 0.861 98 D CB 0.029 40.872 40.800 0.072 0.000 0.943 98 D HN 0.584 nan 8.370 nan 0.000 0.515 99 G N 1.256 110.121 108.800 0.108 0.000 2.198 99 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 99 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 99 G C 1.035 176.007 174.900 0.121 0.000 1.025 99 G CA 0.544 45.712 45.100 0.115 0.000 0.769 99 G HN 0.482 nan 8.290 nan 0.000 0.507 100 A N -1.284 121.617 122.820 0.135 0.000 2.095 100 A HA 0.713 5.033 4.320 0.000 0.000 0.212 100 A C 1.560 179.208 177.584 0.106 0.000 1.162 100 A CA 1.588 53.700 52.037 0.125 0.000 0.753 100 A CB 0.318 19.399 19.000 0.134 0.000 0.840 100 A HN 2.167 nan 8.150 nan 0.000 0.468 101 G N -2.048 106.818 108.800 0.110 0.000 2.489 101 G HA2 0.504 4.464 3.960 0.000 0.000 0.305 101 G HA3 0.504 4.464 3.960 0.000 0.000 0.305 101 G C -1.291 173.563 174.900 -0.077 0.000 1.311 101 G CA -0.058 44.920 45.100 -0.203 0.000 0.813 101 G HN 0.792 nan 8.290 nan 0.000 0.480 102 Y N -1.819 118.256 120.300 -0.375 0.000 2.588 102 Y HA 0.823 5.374 4.550 0.000 0.000 0.343 102 Y C -0.840 174.911 175.900 -0.248 0.000 1.065 102 Y CA -1.465 56.563 58.100 -0.119 0.000 1.038 102 Y CB 1.095 39.561 38.460 0.010 0.000 1.297 102 Y HN 0.627 nan 8.280 nan 0.000 0.467 103 H N 1.526 120.757 119.070 0.269 0.000 2.458 103 H HA 0.521 5.077 4.556 0.000 0.000 0.330 103 H C -0.699 174.761 175.328 0.220 0.000 1.111 103 H CA -0.673 55.500 56.048 0.208 0.000 1.245 103 H CB 1.583 31.462 29.762 0.196 0.000 1.456 103 H HN 0.661 nan 8.280 nan 0.000 0.488 104 I N 4.739 125.469 120.570 0.265 0.000 2.278 104 I HA -0.037 4.133 4.170 0.000 0.000 0.296 104 I C 0.773 177.006 176.117 0.195 0.000 1.121 104 I CA 0.195 61.607 61.300 0.187 0.000 1.267 104 I CB 0.312 38.362 38.000 0.083 0.000 1.447 104 I HN 0.572 nan 8.210 nan 0.000 0.509 105 L N 5.168 126.454 121.223 0.104 0.000 2.131 105 L HA 0.028 4.368 4.340 0.000 0.000 0.206 105 L C 0.359 177.269 176.870 0.067 0.000 1.087 105 L CA 0.891 55.670 54.840 -0.102 0.000 0.767 105 L CB -0.060 41.592 42.059 -0.679 0.000 0.917 105 L HN 0.604 nan 8.230 nan 0.000 0.441 106 W N -0.641 120.627 121.300 -0.053 0.000 3.217 106 W HA 0.493 5.154 4.660 0.000 0.000 0.323 106 W C 0.187 176.749 176.519 0.073 0.000 1.216 106 W CA 0.207 57.511 57.345 -0.068 0.000 1.194 106 W CB 0.993 30.427 29.460 -0.043 0.000 1.397 106 W HN 0.150 nan 8.180 nan 0.000 0.537 107 G N 2.730 110.878 108.800 -1.086 0.000 2.593 107 G HA2 -0.243 3.717 3.960 0.000 0.000 0.237 107 G HA3 -0.243 3.717 3.960 0.000 0.000 0.237 107 G C 0.126 174.851 174.900 -0.292 0.000 1.312 107 G CA -0.142 44.321 45.100 -1.063 0.000 0.896 107 G HN 1.702 nan 8.290 nan 0.000 0.574 108 L N -0.493 120.543 121.223 -0.313 0.000 3.739 108 L HA -0.215 4.125 4.340 0.000 0.000 0.442 108 L C 1.676 178.434 176.870 -0.186 0.000 1.241 108 L CA 0.885 55.587 54.840 -0.230 0.000 0.819 108 L CB -2.490 39.477 42.059 -0.154 0.000 1.679 108 L HN 1.446 nan 8.230 nan 0.000 0.889 109 T N -3.564 110.894 114.554 -0.161 0.000 2.748 109 T HA 0.234 4.584 4.350 0.000 0.000 0.304 109 T C 0.951 175.616 174.700 -0.058 0.000 1.041 109 T CA 0.325 62.404 62.100 -0.036 0.000 1.033 109 T CB 0.828 69.728 68.868 0.053 0.000 0.995 109 T HN 0.463 nan 8.240 nan 0.000 0.536 110 N N 1.461 120.165 118.700 0.007 0.000 2.725 110 N HA -0.166 4.574 4.740 0.000 0.000 0.251 110 N C -0.324 175.154 175.510 -0.054 0.000 1.031 110 N CA 0.715 53.772 53.050 0.011 0.000 0.720 110 N CB -0.853 37.703 38.487 0.115 0.000 0.930 110 N HN 0.767 nan 8.380 nan 0.000 0.543 111 E N -4.398 115.752 120.200 -0.083 0.000 2.791 111 E HA -0.269 4.081 4.350 0.000 0.000 0.271 111 E C 0.278 176.809 176.600 -0.114 0.000 1.044 111 E CA 1.140 57.484 56.400 -0.093 0.000 0.814 111 E CB -1.726 27.938 29.700 -0.061 0.000 1.400 111 E HN 0.691 nan 8.360 nan 0.000 0.423 112 A N 0.343 123.066 122.820 -0.161 0.000 2.366 112 A HA 0.522 4.843 4.320 0.000 0.000 0.249 112 A C 0.801 178.304 177.584 -0.135 0.000 1.084 112 A CA 0.189 52.113 52.037 -0.188 0.000 0.794 112 A CB 0.793 19.609 19.000 -0.306 0.000 1.034 112 A HN 0.478 nan 8.150 nan 0.000 0.491 113 V N -1.670 118.178 119.914 -0.111 0.000 3.074 113 V HA 0.758 4.878 4.120 0.000 0.000 0.314 113 V C -2.992 173.051 176.094 -0.086 0.000 1.117 113 V CA -2.713 59.544 62.300 -0.071 0.000 1.014 113 V CB 1.380 33.174 31.823 -0.049 0.000 1.057 113 V HN 0.688 nan 8.190 nan 0.000 0.438 114 P HA 0.134 nan 4.420 nan 0.000 0.271 114 P C 0.216 177.430 177.300 -0.142 0.000 1.233 114 P CA 0.249 63.249 63.100 -0.166 0.000 0.789 114 P CB 0.096 31.609 31.700 -0.312 0.000 0.951 115 T N 0.368 114.828 114.554 -0.157 0.000 2.872 115 T HA -0.068 4.282 4.350 0.000 0.000 0.292 115 T C 1.439 176.093 174.700 -0.076 0.000 1.036 115 T CA 0.915 62.955 62.100 -0.100 0.000 1.136 115 T CB -0.239 68.544 68.868 -0.142 0.000 1.052 115 T HN 0.497 nan 8.240 nan 0.000 0.512 116 S N 3.060 118.758 115.700 -0.004 0.000 2.507 116 S HA 0.004 4.475 4.470 0.000 0.000 0.235 116 S C 1.091 175.722 174.600 0.052 0.000 0.988 116 S CA 0.373 58.583 58.200 0.016 0.000 0.944 116 S CB 0.048 63.274 63.200 0.044 0.000 0.762 116 S HN 0.794 nan 8.310 nan 0.000 0.526 117 E N 0.747 121.008 120.200 0.101 0.000 2.368 117 E HA 0.236 4.586 4.350 0.000 0.000 0.188 117 E C 1.113 177.819 176.600 0.176 0.000 1.061 117 E CA -0.202 56.320 56.400 0.204 0.000 0.933 117 E CB 0.079 30.005 29.700 0.377 0.000 1.091 117 E HN 0.403 nan 8.360 nan 0.000 0.458 118 L N 1.709 122.910 121.223 -0.038 0.000 2.079 118 L HA -0.124 4.217 4.340 0.000 0.000 0.210 118 L C -0.931 175.873 176.870 -0.109 0.000 1.081 118 L CA 2.077 56.776 54.840 -0.234 0.000 0.752 118 L CB -0.995 40.790 42.059 -0.456 0.000 0.896 118 L HN 0.078 nan 8.230 nan 0.000 0.433 119 P HA -0.178 nan 4.420 nan 0.000 0.215 119 P C 1.586 178.921 177.300 0.058 0.000 1.157 119 P CA 2.042 65.154 63.100 0.020 0.000 0.868 119 P CB -0.192 31.508 31.700 0.000 0.000 0.788 120 A N -0.755 122.101 122.820 0.061 0.000 1.908 120 A HA -0.271 4.049 4.320 0.000 0.000 0.218 120 A C 2.234 179.825 177.584 0.012 0.000 1.181 120 A CA 1.646 53.664 52.037 -0.032 0.000 0.627 120 A CB -1.773 17.165 19.000 -0.103 0.000 0.818 120 A HN 0.245 nan 8.150 nan 0.000 0.445 121 H N -1.851 117.301 119.070 0.137 0.000 2.276 121 H HA -0.068 4.488 4.556 0.000 0.000 0.301 121 H C 2.119 177.684 175.328 0.395 0.000 1.073 121 H CA 1.942 58.137 56.048 0.245 0.000 1.311 121 H CB -0.462 29.427 29.762 0.211 0.000 1.379 121 H HN 0.633 nan 8.280 nan 0.000 0.494 122 F N 0.773 120.828 119.950 0.175 0.000 2.186 122 F HA -0.150 4.377 4.527 0.000 0.000 0.299 122 F C 2.631 178.494 175.800 0.104 0.000 1.090 122 F CA 0.077 58.124 58.000 0.079 0.000 1.307 122 F CB -0.014 38.925 39.000 -0.102 0.000 1.019 122 F HN 0.021 nan 8.300 nan 0.000 0.489 123 L N -0.987 120.380 121.223 0.240 0.000 2.093 123 L HA -0.206 4.134 4.340 0.000 0.000 0.208 123 L C 2.420 179.343 176.870 0.088 0.000 1.085 123 L CA 0.916 55.831 54.840 0.125 0.000 0.755 123 L CB -0.656 41.440 42.059 0.062 0.000 0.904 123 L HN 0.023 nan 8.230 nan 0.000 0.435 124 S N -1.669 114.068 115.700 0.062 0.000 2.371 124 S HA -0.139 4.331 4.470 0.000 0.000 0.224 124 S C 1.887 176.503 174.600 0.027 0.000 1.029 124 S CA 0.570 58.766 58.200 -0.007 0.000 0.978 124 S CB -0.339 62.802 63.200 -0.099 0.000 0.833 124 S HN 0.437 nan 8.310 nan 0.000 0.466 125 H N 0.438 119.582 119.070 0.123 0.000 2.319 125 H HA -0.129 4.427 4.556 0.000 0.000 0.297 125 H C 2.482 177.865 175.328 0.091 0.000 1.097 125 H CA 1.555 57.687 56.048 0.140 0.000 1.285 125 H CB -0.677 29.209 29.762 0.208 0.000 1.368 125 H HN 0.405 nan 8.280 nan 0.000 0.495 126 C N 1.093 120.512 119.300 0.199 0.000 2.413 126 C HA -0.094 4.366 4.460 0.000 0.000 0.276 126 C C 2.679 177.717 174.990 0.080 0.000 1.236 126 C CA 0.726 59.814 59.018 0.118 0.000 1.735 126 C CB -0.412 27.383 27.740 0.091 0.000 2.031 126 C HN 0.572 nan 8.230 nan 0.000 0.474 127 E N 0.554 120.791 120.200 0.061 0.000 2.150 127 E HA -0.090 4.260 4.350 0.000 0.000 0.193 127 E C 2.359 178.978 176.600 0.032 0.000 0.985 127 E CA 0.806 57.225 56.400 0.033 0.000 0.814 127 E CB -0.398 29.309 29.700 0.012 0.000 0.752 127 E HN 0.553 nan 8.360 nan 0.000 0.466 128 R N 0.424 120.949 120.500 0.041 0.000 2.115 128 R HA 0.070 4.410 4.340 0.000 0.000 0.226 128 R C 2.497 178.832 176.300 0.058 0.000 1.100 128 R CA 0.325 56.450 56.100 0.041 0.000 0.980 128 R CB -0.668 29.650 30.300 0.031 0.000 0.875 128 R HN 0.260 nan 8.270 nan 0.000 0.445 129 I N 1.170 121.787 120.570 0.080 0.000 2.163 129 I HA -0.317 3.853 4.170 0.000 0.000 0.243 129 I C 2.228 178.372 176.117 0.045 0.000 1.085 129 I CA 1.587 62.928 61.300 0.069 0.000 1.347 129 I CB -0.193 37.852 38.000 0.075 0.000 1.044 129 I HN 0.126 nan 8.210 nan 0.000 0.408 130 K N 0.666 121.089 120.400 0.039 0.000 2.057 130 K HA -0.123 4.197 4.320 0.000 0.000 0.207 130 K C 2.203 178.816 176.600 0.022 0.000 1.049 130 K CA 1.531 57.834 56.287 0.027 0.000 0.931 130 K CB -0.287 32.227 32.500 0.023 0.000 0.714 130 K HN 0.314 nan 8.250 nan 0.000 0.440 131 A N 1.080 123.913 122.820 0.021 0.000 2.015 131 A HA -0.099 4.221 4.320 0.000 0.000 0.219 131 A C 1.947 179.543 177.584 0.020 0.000 1.163 131 A CA 1.838 53.883 52.037 0.015 0.000 0.646 131 A CB -0.408 18.597 19.000 0.008 0.000 0.806 131 A HN 0.452 nan 8.150 nan 0.000 0.448 132 T N -4.949 109.622 114.554 0.028 0.000 3.132 132 T HA 0.218 4.568 4.350 0.000 0.000 0.274 132 T C 0.372 175.089 174.700 0.029 0.000 1.011 132 T CA 0.333 62.452 62.100 0.031 0.000 0.899 132 T CB -0.358 68.534 68.868 0.040 0.000 1.089 132 T HN 0.351 nan 8.240 nan 0.000 0.543 133 N N 1.398 120.113 118.700 0.025 0.000 2.725 133 N HA -0.172 4.568 4.740 0.000 0.000 0.251 133 N C 1.095 176.619 175.510 0.023 0.000 1.031 133 N CA 1.429 54.492 53.050 0.022 0.000 0.720 133 N CB -1.601 36.897 38.487 0.018 0.000 0.930 133 N HN 1.242 nan 8.380 nan 0.000 0.543 134 G N -0.772 108.046 108.800 0.030 0.000 2.162 134 G HA2 -0.387 3.573 3.960 0.000 0.000 0.260 134 G HA3 -0.387 3.573 3.960 0.000 0.000 0.260 134 G C 0.854 175.776 174.900 0.035 0.000 0.976 134 G CA 0.881 45.999 45.100 0.030 0.000 0.655 134 G HN 0.633 nan 8.290 nan 0.000 0.533 135 K N 0.437 120.860 120.400 0.039 0.000 2.076 135 K HA -0.015 4.305 4.320 0.000 0.000 0.204 135 K C 0.296 176.932 176.600 0.060 0.000 1.051 135 K CA 0.986 57.298 56.287 0.042 0.000 0.949 135 K CB -0.141 32.382 32.500 0.038 0.000 0.726 135 K HN 0.372 nan 8.250 nan 0.000 0.443 136 D N 0.636 121.079 120.400 0.072 0.000 2.389 136 D HA 0.095 4.735 4.640 0.000 0.000 0.247 136 D C 0.613 176.998 176.300 0.142 0.000 1.128 136 D CA 0.307 54.364 54.000 0.096 0.000 0.884 136 D CB 0.978 41.827 40.800 0.082 0.000 1.194 136 D HN 0.073 nan 8.370 nan 0.000 0.441 137 R N 0.510 121.116 120.500 0.176 0.000 2.539 137 R HA 0.221 4.561 4.340 0.000 0.000 0.342 137 R C -0.777 175.760 176.300 0.395 0.000 0.941 137 R CA -0.109 56.134 56.100 0.240 0.000 1.146 137 R CB 1.127 31.515 30.300 0.148 0.000 1.541 137 R HN 0.147 nan 8.270 nan 0.000 0.525 138 V N 2.301 122.402 119.914 0.312 0.000 2.638 138 V HA 0.451 4.571 4.120 0.000 0.000 0.306 138 V C -0.696 175.467 176.094 0.116 0.000 1.052 138 V CA -0.790 61.695 62.300 0.309 0.000 0.885 138 V CB 2.683 34.644 31.823 0.230 0.000 0.999 138 V HN 0.034 nan 8.190 nan 0.000 0.424 139 I N 5.076 125.715 120.570 0.114 0.000 2.436 139 I HA 0.542 4.712 4.170 0.000 0.000 0.289 139 I C -0.362 175.836 176.117 0.136 0.000 1.010 139 I CA -0.388 60.907 61.300 -0.009 0.000 1.098 139 I CB 1.705 39.585 38.000 -0.201 0.000 1.266 139 I HN 0.674 nan 8.210 nan 0.000 0.434 140 M N 6.721 126.320 119.600 -0.002 0.000 2.326 140 M HA 0.415 4.895 4.480 0.000 0.000 0.306 140 M C -1.659 174.442 176.300 -0.331 0.000 1.054 140 M CA -0.487 54.811 55.300 -0.004 0.000 0.922 140 M CB 2.069 34.701 32.600 0.053 0.000 1.632 140 M HN 0.658 nan 8.290 nan 0.000 0.436 141 H N 4.753 123.501 119.070 -0.536 0.000 2.495 141 H HA 0.762 5.318 4.556 0.000 0.000 0.348 141 H C -1.381 173.675 175.328 -0.453 0.000 1.113 141 H CA -0.502 54.971 56.048 -0.959 0.000 1.195 141 H CB 1.343 30.189 29.762 -1.526 0.000 1.521 141 H HN 0.969 nan 8.280 nan 0.000 0.509 142 C N 2.820 121.583 119.300 -0.895 0.000 3.332 142 C HA 0.439 4.899 4.460 0.000 0.000 0.329 142 C C -0.630 174.034 174.990 -0.544 0.000 1.434 142 C CA -0.950 57.624 59.018 -0.738 0.000 1.314 142 C CB 1.064 28.631 27.740 -0.288 0.000 1.664 142 C HN 1.030 nan 8.230 nan 0.000 0.457 143 H N 1.098 119.933 119.070 -0.392 0.000 2.565 143 H HA 0.511 5.067 4.556 0.000 0.000 0.231 143 H C 0.692 175.901 175.328 -0.199 0.000 1.692 143 H CA 0.028 55.954 56.048 -0.204 0.000 1.269 143 H CB 0.381 30.100 29.762 -0.072 0.000 1.615 143 H HN 0.917 nan 8.280 nan 0.000 0.554 144 A N 1.936 124.563 122.820 -0.323 0.000 2.476 144 A HA 0.024 4.344 4.320 0.000 0.000 0.275 144 A C 1.509 178.972 177.584 -0.201 0.000 1.133 144 A CA -0.308 51.355 52.037 -0.622 0.000 0.797 144 A CB 0.027 18.506 19.000 -0.868 0.000 1.081 144 A HN 0.637 nan 8.150 nan 0.000 0.510 145 T N 2.466 117.009 114.554 -0.020 0.000 2.635 145 T HA -0.175 4.175 4.350 0.000 0.000 0.267 145 T C 1.768 176.512 174.700 0.074 0.000 1.040 145 T CA 1.995 64.144 62.100 0.081 0.000 1.156 145 T CB -0.264 68.688 68.868 0.139 0.000 0.863 145 T HN 0.765 nan 8.240 nan 0.000 0.430 146 N N 1.025 119.761 118.700 0.061 0.000 2.216 146 N HA 0.077 4.817 4.740 0.000 0.000 0.183 146 N C 2.013 177.580 175.510 0.094 0.000 1.017 146 N CA 0.697 53.793 53.050 0.077 0.000 0.861 146 N CB -0.312 38.213 38.487 0.064 0.000 0.986 146 N HN 0.319 nan 8.380 nan 0.000 0.428 147 L N 1.162 122.407 121.223 0.036 0.000 2.042 147 L HA -0.138 4.202 4.340 0.000 0.000 0.210 147 L C 2.269 179.212 176.870 0.121 0.000 1.076 147 L CA 0.965 55.844 54.840 0.065 0.000 0.749 147 L CB -0.385 41.625 42.059 -0.083 0.000 0.893 147 L HN 0.090 nan 8.230 nan 0.000 0.432 148 I N -0.303 120.329 120.570 0.104 0.000 2.163 148 I HA -0.319 3.851 4.170 0.000 0.000 0.243 148 I C 2.805 179.151 176.117 0.381 0.000 1.085 148 I CA 1.301 62.724 61.300 0.205 0.000 1.347 148 I CB -0.524 37.598 38.000 0.203 0.000 1.044 148 I HN 0.213 nan 8.210 nan 0.000 0.408 149 A N 0.884 123.892 122.820 0.314 0.000 1.908 149 A HA -0.181 4.139 4.320 0.000 0.000 0.218 149 A C 2.304 180.136 177.584 0.413 0.000 1.181 149 A CA 1.499 53.742 52.037 0.345 0.000 0.627 149 A CB -0.955 18.151 19.000 0.176 0.000 0.818 149 A HN 0.414 nan 8.150 nan 0.000 0.445 150 L N 0.140 121.564 121.223 0.335 0.000 2.191 150 L HA -0.159 4.181 4.340 0.000 0.000 0.212 150 L C 2.823 179.936 176.870 0.405 0.000 1.103 150 L CA 1.683 56.720 54.840 0.328 0.000 0.769 150 L CB -0.891 41.339 42.059 0.285 0.000 0.908 150 L HN 0.685 nan 8.230 nan 0.000 0.438 151 T N -4.045 110.760 114.554 0.419 0.000 3.051 151 T HA -0.179 4.171 4.350 0.000 0.000 0.269 151 T C 1.328 176.134 174.700 0.177 0.000 1.127 151 T CA 0.844 63.079 62.100 0.224 0.000 1.107 151 T CB -0.398 68.372 68.868 -0.163 0.000 0.898 151 T HN 0.309 nan 8.240 nan 0.000 0.517 152 Y N 0.270 120.776 120.300 0.343 0.000 2.482 152 Y HA 0.406 4.956 4.550 0.000 0.000 0.270 152 Y C 2.149 178.150 175.900 0.168 0.000 1.152 152 Y CA -0.389 57.899 58.100 0.313 0.000 1.292 152 Y CB 0.380 38.961 38.460 0.200 0.000 1.070 152 Y HN 0.169 nan 8.280 nan 0.000 0.528 153 V N -1.566 118.502 119.914 0.258 0.000 3.250 153 V HA 0.135 4.255 4.120 0.000 0.000 0.240 153 V C 0.509 176.600 176.094 -0.004 0.000 1.275 153 V CA -0.045 62.317 62.300 0.103 0.000 1.206 153 V CB 0.258 32.125 31.823 0.074 0.000 0.976 153 V HN -0.039 nan 8.190 nan 0.000 0.467 154 L N 1.047 122.264 121.223 -0.010 0.000 2.379 154 L HA 0.408 4.748 4.340 0.000 0.000 0.269 154 L C 0.490 177.365 176.870 0.007 0.000 1.084 154 L CA -0.238 54.529 54.840 -0.122 0.000 0.802 154 L CB 1.235 43.046 42.059 -0.414 0.000 1.175 154 L HN 0.245 nan 8.230 nan 0.000 0.448 155 E N 1.734 121.923 120.200 -0.017 0.000 2.480 155 E HA -0.078 4.272 4.350 0.000 0.000 0.258 155 E C -0.303 176.382 176.600 0.142 0.000 0.984 155 E CA 0.066 56.492 56.400 0.042 0.000 0.930 155 E CB 0.241 29.946 29.700 0.009 0.000 0.936 155 E HN 0.474 nan 8.360 nan 0.000 0.466 156 N N 4.630 123.402 118.700 0.121 0.000 2.971 156 N HA 0.016 4.756 4.740 0.000 0.000 0.294 156 N C -1.244 174.289 175.510 0.038 0.000 1.210 156 N CA -0.045 53.062 53.050 0.096 0.000 1.157 156 N CB 0.249 38.710 38.487 -0.043 0.000 1.450 156 N HN 0.392 nan 8.380 nan 0.000 0.527 157 D N -0.863 119.593 120.400 0.094 0.000 2.896 157 D HA 0.196 4.836 4.640 0.000 0.000 0.241 157 D C 0.813 177.127 176.300 0.022 0.000 1.188 157 D CA -0.607 53.410 54.000 0.028 0.000 0.879 157 D CB 1.416 42.231 40.800 0.025 0.000 1.553 157 D HN -0.095 nan 8.370 nan 0.000 0.515 158 T N 1.886 116.411 114.554 -0.048 0.000 2.665 158 T HA -0.178 4.172 4.350 0.000 0.000 0.268 158 T C 1.841 176.488 174.700 -0.087 0.000 1.035 158 T CA 1.818 63.853 62.100 -0.109 0.000 1.151 158 T CB -0.303 68.483 68.868 -0.137 0.000 0.862 158 T HN 0.568 nan 8.240 nan 0.000 0.438 159 A N 1.417 124.204 122.820 -0.055 0.000 1.858 159 A HA -0.075 4.245 4.320 0.000 0.000 0.216 159 A C 2.704 180.234 177.584 -0.090 0.000 1.190 159 A CA 2.084 54.076 52.037 -0.075 0.000 0.617 159 A CB -1.119 17.864 19.000 -0.028 0.000 0.827 159 A HN 0.501 nan 8.150 nan 0.000 0.443 160 V N -4.022 115.869 119.914 -0.038 0.000 2.427 160 V HA -0.140 3.980 4.120 0.000 0.000 0.248 160 V C 2.253 178.308 176.094 -0.065 0.000 1.051 160 V CA 1.993 64.264 62.300 -0.048 0.000 1.048 160 V CB -1.151 30.650 31.823 -0.036 0.000 0.666 160 V HN 0.319 nan 8.190 nan 0.000 0.456 161 F N 2.005 121.881 119.950 -0.124 0.000 2.146 161 F HA -0.078 4.449 4.527 0.000 0.000 0.298 161 F C 2.644 178.335 175.800 -0.183 0.000 1.096 161 F CA 2.366 60.292 58.000 -0.123 0.000 1.275 161 F CB -0.664 38.255 39.000 -0.136 0.000 1.008 161 F HN 0.122 nan 8.300 nan 0.000 0.480 162 T N -0.444 114.058 114.554 -0.086 0.000 2.684 162 T HA -0.251 4.099 4.350 0.000 0.000 0.267 162 T C 2.011 176.323 174.700 -0.647 0.000 1.036 162 T CA 1.666 63.523 62.100 -0.406 0.000 1.148 162 T CB -0.271 68.244 68.868 -0.589 0.000 0.863 162 T HN 0.004 nan 8.240 nan 0.000 0.436 163 R N 1.231 121.453 120.500 -0.463 0.000 2.081 163 R HA -0.033 4.307 4.340 0.000 0.000 0.235 163 R C 2.443 178.725 176.300 -0.029 0.000 1.131 163 R CA 1.472 57.433 56.100 -0.231 0.000 0.960 163 R CB -0.679 29.569 30.300 -0.087 0.000 0.856 163 R HN 0.275 nan 8.270 nan 0.000 0.436 164 Q N 0.277 120.044 119.800 -0.055 0.000 2.084 164 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 164 Q C 2.275 178.306 176.000 0.052 0.000 0.978 164 Q CA 1.579 57.383 55.803 0.001 0.000 0.844 164 Q CB -0.322 28.379 28.738 -0.061 0.000 0.898 164 Q HN 0.400 nan 8.270 nan 0.000 0.426 165 L N -1.077 120.187 121.223 0.067 0.000 2.083 165 L HA -0.176 4.164 4.340 0.000 0.000 0.209 165 L C 2.309 179.363 176.870 0.306 0.000 1.083 165 L CA 0.821 55.784 54.840 0.205 0.000 0.752 165 L CB -0.506 41.738 42.059 0.309 0.000 0.899 165 L HN 0.282 nan 8.230 nan 0.000 0.433 166 W N 0.915 122.283 121.300 0.113 0.000 2.338 166 W HA -0.163 4.497 4.660 0.000 0.000 0.304 166 W C 2.498 179.005 176.519 -0.020 0.000 1.212 166 W CA 0.887 58.219 57.345 -0.022 0.000 1.264 166 W CB -0.791 28.654 29.460 -0.025 0.000 1.142 166 W HN 0.277 nan 8.180 nan 0.000 0.512 167 E N -1.185 119.161 120.200 0.244 0.000 2.204 167 E HA -0.069 4.281 4.350 0.000 0.000 0.194 167 E C 2.329 178.976 176.600 0.078 0.000 0.989 167 E CA 1.038 57.519 56.400 0.135 0.000 0.824 167 E CB -0.560 29.207 29.700 0.111 0.000 0.756 167 E HN 0.214 nan 8.360 nan 0.000 0.477 168 G N -0.036 108.810 108.800 0.077 0.000 2.920 168 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 168 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 168 G C 0.212 175.134 174.900 0.037 0.000 1.159 168 G CA -0.001 45.117 45.100 0.030 0.000 0.784 168 G HN 0.010 nan 8.290 nan 0.000 0.535 169 S N -1.850 113.879 115.700 0.049 0.000 2.582 169 S HA 0.249 4.719 4.470 0.000 0.000 0.287 169 S C 0.746 175.341 174.600 -0.008 0.000 1.146 169 S CA -0.570 57.644 58.200 0.024 0.000 0.941 169 S CB 1.285 64.507 63.200 0.037 0.000 1.115 169 S HN 0.046 nan 8.310 nan 0.000 0.458 170 T N 2.345 116.884 114.554 -0.025 0.000 2.699 170 T HA -0.197 4.153 4.350 0.000 0.000 0.268 170 T C 1.921 176.541 174.700 -0.133 0.000 1.036 170 T CA 2.046 64.111 62.100 -0.059 0.000 1.147 170 T CB -0.294 68.550 68.868 -0.039 0.000 0.862 170 T HN 0.849 nan 8.240 nan 0.000 0.446 171 E N 0.435 120.552 120.200 -0.138 0.000 2.333 171 E HA -0.132 4.219 4.350 0.000 0.000 0.198 171 E C 2.130 178.556 176.600 -0.290 0.000 1.007 171 E CA 1.054 57.324 56.400 -0.216 0.000 0.845 171 E CB -0.807 28.806 29.700 -0.146 0.000 0.766 171 E HN 0.484 nan 8.360 nan 0.000 0.507 172 C N 1.452 120.582 119.300 -0.283 0.000 2.413 172 C HA -0.114 4.346 4.460 0.000 0.000 0.276 172 C C 2.535 177.027 174.990 -0.831 0.000 1.248 172 C CA 0.629 59.306 59.018 -0.567 0.000 1.742 172 C CB -1.128 26.417 27.740 -0.326 0.000 2.017 172 C HN 0.586 nan 8.230 nan 0.000 0.481 173 L N 1.136 121.938 121.223 -0.700 0.000 2.079 173 L HA -0.118 4.222 4.340 0.000 0.000 0.210 173 L C 2.308 178.831 176.870 -0.578 0.000 1.081 173 L CA 2.175 56.411 54.840 -1.006 0.000 0.752 173 L CB -0.882 40.567 42.059 -1.017 0.000 0.896 173 L HN 0.261 nan 8.230 nan 0.000 0.433 174 V N -0.690 118.951 119.914 -0.455 0.000 2.488 174 V HA -0.161 3.959 4.120 0.000 0.000 0.246 174 V C 2.671 178.629 176.094 -0.228 0.000 1.046 174 V CA 1.172 63.266 62.300 -0.344 0.000 1.053 174 V CB -0.148 31.357 31.823 -0.531 0.000 0.679 174 V HN 0.276 nan 8.190 nan 0.000 0.458 175 V N 0.059 119.829 119.914 -0.242 0.000 2.488 175 V HA -0.048 4.072 4.120 0.000 0.000 0.246 175 V C 1.093 177.262 176.094 0.126 0.000 1.046 175 V CA 1.541 63.808 62.300 -0.054 0.000 1.053 175 V CB -0.524 31.308 31.823 0.015 0.000 0.679 175 V HN 0.725 nan 8.190 nan 0.000 0.458 176 F N -1.121 118.889 119.950 0.100 0.000 2.646 176 F HA 0.544 5.071 4.527 0.000 0.000 0.336 176 F C -1.968 174.018 175.800 0.309 0.000 1.437 176 F CA -2.566 55.543 58.000 0.181 0.000 1.142 176 F CB 0.150 39.258 39.000 0.180 0.000 1.530 176 F HN -0.066 nan 8.300 nan 0.000 0.591 177 P HA -0.139 nan 4.420 nan 0.000 0.220 177 P C 0.487 178.036 177.300 0.414 0.000 1.148 177 P CA 1.297 64.508 63.100 0.187 0.000 0.803 177 P CB 0.397 32.115 31.700 0.030 0.000 0.782 178 D N -0.278 120.340 120.400 0.364 0.000 2.348 178 D HA 0.093 4.733 4.640 0.000 0.000 0.216 178 D C 1.512 178.108 176.300 0.493 0.000 0.970 178 D CA 1.182 55.390 54.000 0.346 0.000 0.889 178 D CB -0.169 40.759 40.800 0.213 0.000 0.912 178 D HN 0.211 nan 8.370 nan 0.000 0.524 179 G N -0.130 109.007 108.800 0.562 0.000 2.681 179 G HA2 -0.218 3.742 3.960 0.000 0.000 0.220 179 G HA3 -0.218 3.742 3.960 0.000 0.000 0.220 179 G C -0.592 174.372 174.900 0.106 0.000 1.353 179 G CA -0.323 44.993 45.100 0.362 0.000 0.872 179 G HN 0.169 nan 8.290 nan 0.000 0.557 180 V N 1.139 120.928 119.914 -0.209 0.000 2.443 180 V HA 0.679 4.799 4.120 0.000 0.000 0.293 180 V C 1.053 176.788 176.094 -0.598 0.000 1.021 180 V CA 0.074 62.147 62.300 -0.379 0.000 0.848 180 V CB 1.158 32.776 31.823 -0.342 0.000 0.998 180 V HN 1.741 nan 8.190 nan 0.000 0.424 181 G N 5.566 113.911 108.800 -0.759 0.000 2.380 181 G HA2 0.549 4.509 3.960 0.000 0.000 0.262 181 G HA3 0.549 4.509 3.960 0.000 0.000 0.262 181 G C -0.459 174.230 174.900 -0.352 0.000 1.243 181 G CA -0.278 44.449 45.100 -0.621 0.000 0.865 181 G HN 0.498 nan 8.290 nan 0.000 0.513 182 I N 3.025 123.422 120.570 -0.288 0.000 2.382 182 I HA 0.300 4.470 4.170 0.000 0.000 0.286 182 I C 0.293 176.301 176.117 -0.182 0.000 1.002 182 I CA -0.540 60.595 61.300 -0.276 0.000 1.135 182 I CB 1.263 39.072 38.000 -0.319 0.000 1.288 182 I HN 0.240 nan 8.210 nan 0.000 0.448 183 L N 7.343 128.470 121.223 -0.160 0.000 2.439 183 L HA 0.442 4.782 4.340 0.000 0.000 0.259 183 L C -1.818 174.951 176.870 -0.169 0.000 1.129 183 L CA -1.552 53.197 54.840 -0.152 0.000 0.803 183 L CB 0.843 42.796 42.059 -0.176 0.000 1.161 183 L HN 0.352 nan 8.230 nan 0.000 0.462 184 P HA -0.092 nan 4.420 nan 0.000 0.274 184 P C -0.957 176.272 177.300 -0.119 0.000 1.246 184 P CA -0.514 62.530 63.100 -0.094 0.000 0.795 184 P CB 0.391 32.065 31.700 -0.043 0.000 1.006 185 W N 2.405 123.585 121.300 -0.200 0.000 2.257 185 W HA 0.182 4.842 4.660 0.000 0.000 0.337 185 W C -0.470 175.946 176.519 -0.172 0.000 1.321 185 W CA 0.620 57.865 57.345 -0.165 0.000 1.267 185 W CB 0.060 29.537 29.460 0.029 0.000 1.187 185 W HN 0.219 nan 8.180 nan 0.000 0.565 186 M N 5.056 123.994 119.600 -1.104 0.000 2.618 186 M HA 0.266 4.746 4.480 0.000 0.000 0.281 186 M C -0.802 174.503 176.300 -1.658 0.000 1.267 186 M CA -1.362 53.308 55.300 -1.051 0.000 0.845 186 M CB 1.685 33.829 32.600 -0.759 0.000 1.732 186 M HN -0.069 nan 8.290 nan 0.000 0.461 187 V N 2.658 121.992 119.914 -0.966 0.000 2.479 187 V HA 0.151 4.271 4.120 0.000 0.000 0.281 187 V C -2.161 173.625 176.094 -0.513 0.000 1.031 187 V CA -1.044 60.878 62.300 -0.630 0.000 1.038 187 V CB -0.126 31.576 31.823 -0.202 0.000 0.981 187 V HN 0.574 nan 8.190 nan 0.000 0.478 188 P HA 0.240 nan 4.420 nan 0.000 0.269 188 P C 0.880 178.125 177.300 -0.093 0.000 1.215 188 P CA 0.918 63.900 63.100 -0.197 0.000 0.780 188 P CB 0.595 32.346 31.700 0.085 0.000 0.898 189 G N 0.210 108.991 108.800 -0.031 0.000 2.143 189 G HA2 -0.186 3.774 3.960 0.000 0.000 0.248 189 G HA3 -0.186 3.774 3.960 0.000 0.000 0.248 189 G C 0.205 175.083 174.900 -0.037 0.000 0.991 189 G CA 0.396 45.504 45.100 0.012 0.000 0.689 189 G HN 0.844 nan 8.290 nan 0.000 0.522 190 T N -3.008 111.487 114.554 -0.098 0.000 2.945 190 T HA 0.607 4.957 4.350 0.000 0.000 0.286 190 T C 0.998 175.641 174.700 -0.094 0.000 1.025 190 T CA 0.115 62.155 62.100 -0.100 0.000 1.039 190 T CB 1.871 70.655 68.868 -0.140 0.000 1.068 190 T HN -0.102 nan 8.240 nan 0.000 0.497 191 D N 1.118 121.475 120.400 -0.072 0.000 2.133 191 D HA -0.153 4.487 4.640 0.000 0.000 0.195 191 D C 2.305 178.551 176.300 -0.089 0.000 0.997 191 D CA 1.778 55.741 54.000 -0.062 0.000 0.840 191 D CB -0.671 40.103 40.800 -0.045 0.000 0.947 191 D HN 0.747 nan 8.370 nan 0.000 0.452 192 A N 1.125 123.876 122.820 -0.115 0.000 1.858 192 A HA -0.142 4.178 4.320 0.000 0.000 0.216 192 A C 2.359 179.823 177.584 -0.201 0.000 1.190 192 A CA 0.992 52.945 52.037 -0.140 0.000 0.617 192 A CB -0.825 18.089 19.000 -0.143 0.000 0.827 192 A HN 0.255 nan 8.150 nan 0.000 0.443 193 I N -0.638 119.762 120.570 -0.283 0.000 2.394 193 I HA -0.126 4.044 4.170 0.000 0.000 0.251 193 I C 2.337 178.286 176.117 -0.280 0.000 1.136 193 I CA 1.187 62.230 61.300 -0.429 0.000 1.425 193 I CB -0.307 37.248 38.000 -0.742 0.000 1.079 193 I HN 0.359 nan 8.210 nan 0.000 0.425 194 G N -0.278 108.418 108.800 -0.172 0.000 2.421 194 G HA2 -0.327 3.633 3.960 0.000 0.000 0.216 194 G HA3 -0.327 3.633 3.960 0.000 0.000 0.216 194 G C 1.520 176.358 174.900 -0.103 0.000 1.171 194 G CA 0.823 45.859 45.100 -0.106 0.000 0.775 194 G HN 0.470 nan 8.290 nan 0.000 0.543 195 Q N 0.032 119.777 119.800 -0.091 0.000 2.123 195 Q HA 0.110 4.450 4.340 0.000 0.000 0.199 195 Q C 2.780 178.728 176.000 -0.086 0.000 0.966 195 Q CA 1.275 57.035 55.803 -0.070 0.000 0.845 195 Q CB -0.282 28.424 28.738 -0.054 0.000 0.907 195 Q HN 0.388 nan 8.270 nan 0.000 0.439 196 A N 0.046 122.795 122.820 -0.118 0.000 1.908 196 A HA -0.194 4.126 4.320 0.000 0.000 0.218 196 A C 2.201 179.722 177.584 -0.106 0.000 1.181 196 A CA 1.989 53.954 52.037 -0.120 0.000 0.627 196 A CB -1.003 17.894 19.000 -0.172 0.000 0.818 196 A HN 0.485 nan 8.150 nan 0.000 0.445 197 T N 0.228 114.708 114.554 -0.124 0.000 2.777 197 T HA 0.005 4.355 4.350 0.000 0.000 0.266 197 T C 2.238 176.862 174.700 -0.127 0.000 1.040 197 T CA 1.539 63.558 62.100 -0.135 0.000 1.141 197 T CB -0.461 68.240 68.868 -0.277 0.000 0.868 197 T HN 0.606 nan 8.240 nan 0.000 0.444 198 A N 1.519 124.273 122.820 -0.110 0.000 1.933 198 A HA -0.159 4.161 4.320 0.000 0.000 0.218 198 A C 2.343 179.901 177.584 -0.042 0.000 1.175 198 A CA 1.293 53.290 52.037 -0.067 0.000 0.628 198 A CB -0.547 18.430 19.000 -0.039 0.000 0.814 198 A HN 0.477 nan 8.150 nan 0.000 0.444 199 Q N -0.708 119.067 119.800 -0.042 0.000 2.119 199 Q HA -0.148 4.192 4.340 0.000 0.000 0.201 199 Q C 1.806 177.796 176.000 -0.016 0.000 0.972 199 Q CA 1.199 56.985 55.803 -0.028 0.000 0.847 199 Q CB -0.212 28.508 28.738 -0.031 0.000 0.903 199 Q HN 0.651 nan 8.270 nan 0.000 0.433 200 E N 0.345 120.543 120.200 -0.004 0.000 2.150 200 E HA -0.098 4.252 4.350 0.000 0.000 0.193 200 E C 1.862 178.504 176.600 0.070 0.000 0.985 200 E CA 0.678 57.117 56.400 0.065 0.000 0.814 200 E CB -0.012 29.721 29.700 0.054 0.000 0.752 200 E HN 0.340 nan 8.360 nan 0.000 0.466 201 M N 0.592 120.196 119.600 0.006 0.000 2.549 201 M HA -0.108 4.372 4.480 0.000 0.000 0.260 201 M C 1.841 178.128 176.300 -0.022 0.000 1.076 201 M CA 1.053 56.350 55.300 -0.005 0.000 1.090 201 M CB -0.593 31.989 32.600 -0.031 0.000 1.418 201 M HN 0.119 nan 8.290 nan 0.000 0.486 202 Q N -0.031 119.748 119.800 -0.035 0.000 2.226 202 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 202 Q C 1.460 177.401 176.000 -0.099 0.000 0.975 202 Q CA 0.932 56.706 55.803 -0.049 0.000 0.866 202 Q CB 0.155 28.869 28.738 -0.042 0.000 0.915 202 Q HN 0.369 nan 8.270 nan 0.000 0.440 203 K N -0.666 119.616 120.400 -0.196 0.000 2.412 203 K HA 0.199 4.519 4.320 0.000 0.000 0.202 203 K C -0.364 175.840 176.600 -0.660 0.000 1.102 203 K CA 0.319 56.348 56.287 -0.431 0.000 1.027 203 K CB 1.054 33.200 32.500 -0.590 0.000 0.931 203 K HN 0.239 nan 8.250 nan 0.000 0.557 204 H N -1.275 117.801 119.070 0.010 0.000 3.012 204 H HA 0.128 4.684 4.556 0.000 0.000 0.367 204 H C 0.520 175.848 175.328 -0.001 0.000 1.211 204 H CA -0.444 55.612 56.048 0.015 0.000 1.139 204 H CB 1.804 31.557 29.762 -0.015 0.000 1.838 204 H HN -0.104 nan 8.280 nan 0.000 0.550 205 S N 1.092 116.874 115.700 0.138 0.000 2.548 205 S HA 0.228 4.698 4.470 0.000 0.000 0.215 205 S C 0.195 174.795 174.600 0.001 0.000 0.976 205 S CA -0.048 58.191 58.200 0.064 0.000 0.908 205 S CB 0.179 63.427 63.200 0.080 0.000 0.781 205 S HN 0.345 nan 8.310 nan 0.000 0.519 206 L N 1.685 122.889 121.223 -0.032 0.000 2.386 206 L HA 0.701 5.042 4.340 0.000 0.000 0.271 206 L C -1.350 175.426 176.870 -0.157 0.000 0.993 206 L CA -0.856 53.894 54.840 -0.151 0.000 0.819 206 L CB 2.382 44.253 42.059 -0.313 0.000 1.294 206 L HN -0.033 nan 8.230 nan 0.000 0.414 207 V N 4.064 123.877 119.914 -0.168 0.000 2.638 207 V HA 0.460 4.581 4.120 0.000 0.000 0.306 207 V C -0.310 175.655 176.094 -0.215 0.000 1.052 207 V CA -0.495 61.699 62.300 -0.177 0.000 0.885 207 V CB 2.255 34.004 31.823 -0.123 0.000 0.999 207 V HN 0.514 nan 8.190 nan 0.000 0.424 208 L N 3.293 124.371 121.223 -0.241 0.000 2.322 208 L HA 0.519 4.859 4.340 0.000 0.000 0.279 208 L C -1.126 175.739 176.870 -0.009 0.000 1.036 208 L CA -0.332 54.364 54.840 -0.241 0.000 0.807 208 L CB 1.648 43.425 42.059 -0.469 0.000 1.226 208 L HN 0.581 nan 8.230 nan 0.000 0.433 209 W N 3.709 124.847 121.300 -0.271 0.000 2.282 209 W HA 0.395 5.055 4.660 0.000 0.000 0.322 209 W C -2.161 174.197 176.519 -0.269 0.000 1.011 209 W CA -3.076 54.098 57.345 -0.284 0.000 1.392 209 W CB 0.289 29.558 29.460 -0.318 0.000 1.215 209 W HN 0.156 nan 8.180 nan 0.000 0.394 210 P HA -0.036 nan 4.420 nan 0.000 0.265 210 P C -0.090 176.958 177.300 -0.421 0.000 1.187 210 P CA 0.511 63.249 63.100 -0.602 0.000 0.766 210 P CB 0.151 31.232 31.700 -1.033 0.000 0.820 211 F N -1.602 118.320 119.950 -0.047 0.000 3.034 211 F HA -0.302 4.225 4.527 0.000 0.000 0.286 211 F C 1.012 176.961 175.800 0.247 0.000 0.804 211 F CA 0.984 58.981 58.000 -0.004 0.000 1.161 211 F CB -2.255 36.732 39.000 -0.022 0.000 1.317 211 F HN 0.622 nan 8.300 nan 0.000 0.453 212 H N -1.772 117.413 119.070 0.192 0.000 2.102 212 H HA 0.543 5.099 4.556 0.000 0.000 0.135 212 H C 1.199 176.549 175.328 0.037 0.000 1.141 212 H CA 0.372 56.503 56.048 0.138 0.000 1.136 212 H CB 1.113 31.042 29.762 0.279 0.000 0.745 212 H HN 0.240 nan 8.280 nan 0.000 0.269 213 G N 0.862 109.823 108.800 0.269 0.000 2.392 213 G HA2 0.340 4.300 3.960 0.000 0.000 0.260 213 G HA3 0.340 4.300 3.960 0.000 0.000 0.260 213 G C -1.955 172.887 174.900 -0.096 0.000 1.226 213 G CA 0.074 45.219 45.100 0.076 0.000 0.913 213 G HN 0.444 nan 8.290 nan 0.000 0.483 214 V N -0.440 119.343 119.914 -0.219 0.000 3.007 214 V HA 0.879 4.999 4.120 0.000 0.000 0.311 214 V C -1.656 174.237 176.094 -0.335 0.000 1.120 214 V CA -0.952 61.170 62.300 -0.296 0.000 0.980 214 V CB 1.870 33.480 31.823 -0.355 0.000 1.033 214 V HN 0.691 nan 8.190 nan 0.000 0.429 215 F N 2.919 122.587 119.950 -0.471 0.000 2.520 215 F HA 0.886 5.413 4.527 0.000 0.000 0.322 215 F C 0.647 176.266 175.800 -0.303 0.000 1.103 215 F CA -0.108 57.645 58.000 -0.412 0.000 0.926 215 F CB 2.452 41.135 39.000 -0.528 0.000 1.154 215 F HN 0.678 nan 8.300 nan 0.000 0.453 216 G N 0.646 109.376 108.800 -0.118 0.000 2.563 216 G HA2 0.541 4.501 3.960 0.000 0.000 0.302 216 G HA3 0.541 4.501 3.960 0.000 0.000 0.302 216 G C -1.752 173.125 174.900 -0.039 0.000 1.301 216 G CA -0.766 44.282 45.100 -0.087 0.000 0.965 216 G HN 0.610 nan 8.290 nan 0.000 0.480 217 S N -0.739 114.953 115.700 -0.014 0.000 2.542 217 S HA 0.925 5.396 4.470 0.000 0.000 0.293 217 S C 0.020 174.644 174.600 0.041 0.000 1.089 217 S CA 0.172 58.373 58.200 0.003 0.000 0.961 217 S CB 1.658 64.850 63.200 -0.015 0.000 1.062 217 S HN 1.775 nan 8.310 nan 0.000 0.483 218 G N 2.573 111.413 108.800 0.067 0.000 2.559 218 G HA2 0.526 4.486 3.960 0.000 0.000 0.291 218 G HA3 0.526 4.486 3.960 0.000 0.000 0.291 218 G C -2.947 172.016 174.900 0.104 0.000 1.424 218 G CA -0.906 44.246 45.100 0.086 0.000 0.786 218 G HN 0.410 nan 8.290 nan 0.000 0.485 219 P HA 0.107 nan 4.420 nan 0.000 0.222 219 P C 0.905 178.270 177.300 0.109 0.000 1.153 219 P CA 1.354 64.510 63.100 0.093 0.000 0.798 219 P CB 0.220 31.960 31.700 0.067 0.000 0.796 220 T N -4.991 109.636 114.554 0.120 0.000 2.864 220 T HA 0.425 4.775 4.350 0.000 0.000 0.299 220 T C 0.956 175.759 174.700 0.171 0.000 1.166 220 T CA -0.829 61.355 62.100 0.141 0.000 1.007 220 T CB 0.816 69.742 68.868 0.097 0.000 1.219 220 T HN -0.224 nan 8.240 nan 0.000 0.506 221 L N 0.372 121.715 121.223 0.200 0.000 2.012 221 L HA -0.086 4.255 4.340 0.000 0.000 0.210 221 L C 2.376 179.373 176.870 0.210 0.000 1.073 221 L CA 1.722 56.688 54.840 0.210 0.000 0.748 221 L CB -0.539 41.643 42.059 0.204 0.000 0.891 221 L HN 0.715 nan 8.230 nan 0.000 0.431 222 D N -0.166 120.329 120.400 0.158 0.000 2.117 222 D HA -0.178 4.462 4.640 0.000 0.000 0.197 222 D C 2.180 178.596 176.300 0.194 0.000 0.987 222 D CA 1.164 55.253 54.000 0.149 0.000 0.829 222 D CB -0.045 40.806 40.800 0.085 0.000 0.961 222 D HN 0.368 nan 8.370 nan 0.000 0.460 223 E N -0.322 119.970 120.200 0.154 0.000 2.110 223 E HA -0.113 4.238 4.350 0.000 0.000 0.193 223 E C 1.975 178.671 176.600 0.160 0.000 0.988 223 E CA 1.266 57.751 56.400 0.142 0.000 0.804 223 E CB 0.048 29.812 29.700 0.107 0.000 0.745 223 E HN 0.222 nan 8.360 nan 0.000 0.458 224 T N 0.687 115.345 114.554 0.173 0.000 2.770 224 T HA -0.125 4.225 4.350 0.000 0.000 0.263 224 T C 1.524 176.326 174.700 0.171 0.000 1.039 224 T CA 0.794 62.983 62.100 0.149 0.000 1.142 224 T CB -0.420 68.534 68.868 0.144 0.000 0.868 224 T HN 0.162 nan 8.240 nan 0.000 0.435 225 F N 2.102 122.123 119.950 0.118 0.000 2.095 225 F HA -0.065 4.463 4.527 0.000 0.000 0.298 225 F C 2.436 178.335 175.800 0.166 0.000 1.104 225 F CA 1.536 59.634 58.000 0.163 0.000 1.232 225 F CB -0.635 38.465 39.000 0.166 0.000 0.987 225 F HN 0.202 nan 8.300 nan 0.000 0.475 226 G N 0.157 109.197 108.800 0.400 0.000 2.432 226 G HA2 -0.269 3.692 3.960 0.000 0.000 0.219 226 G HA3 -0.269 3.692 3.960 0.000 0.000 0.219 226 G C 1.523 176.524 174.900 0.168 0.000 1.135 226 G CA 0.887 46.164 45.100 0.294 0.000 0.767 226 G HN 0.432 nan 8.290 nan 0.000 0.550 227 L N 0.735 122.034 121.223 0.126 0.000 1.994 227 L HA 0.040 4.380 4.340 0.000 0.000 0.208 227 L C 2.674 179.540 176.870 -0.006 0.000 1.071 227 L CA 1.526 56.423 54.840 0.095 0.000 0.745 227 L CB -0.460 41.642 42.059 0.072 0.000 0.892 227 L HN 0.249 nan 8.230 nan 0.000 0.431 228 I N -0.304 120.199 120.570 -0.112 0.000 2.179 228 I HA -0.283 3.887 4.170 0.000 0.000 0.242 228 I C 2.220 178.180 176.117 -0.261 0.000 1.088 228 I CA 1.621 62.750 61.300 -0.284 0.000 1.357 228 I CB -0.529 37.213 38.000 -0.430 0.000 1.051 228 I HN 0.361 nan 8.210 nan 0.000 0.409 229 D N 0.479 120.815 120.400 -0.106 0.000 2.149 229 D HA -0.162 4.478 4.640 0.000 0.000 0.198 229 D C 2.115 178.490 176.300 0.124 0.000 0.990 229 D CA 1.536 55.617 54.000 0.134 0.000 0.839 229 D CB 0.019 40.984 40.800 0.276 0.000 0.948 229 D HN 0.205 nan 8.370 nan 0.000 0.460 230 T N -0.328 114.302 114.554 0.127 0.000 2.708 230 T HA -0.091 4.259 4.350 0.000 0.000 0.266 230 T C 1.947 176.772 174.700 0.209 0.000 1.037 230 T CA 1.678 63.889 62.100 0.184 0.000 1.146 230 T CB -0.509 68.507 68.868 0.248 0.000 0.865 230 T HN 0.236 nan 8.240 nan 0.000 0.435 231 A N 1.404 124.306 122.820 0.136 0.000 1.933 231 A HA -0.124 4.196 4.320 0.000 0.000 0.218 231 A C 2.202 179.786 177.584 -0.001 0.000 1.175 231 A CA 2.000 54.056 52.037 0.031 0.000 0.628 231 A CB -0.561 18.237 19.000 -0.337 0.000 0.814 231 A HN 0.476 nan 8.150 nan 0.000 0.444 232 E N 0.188 120.343 120.200 -0.076 0.000 2.152 232 E HA -0.166 4.184 4.350 0.000 0.000 0.192 232 E C 1.898 178.530 176.600 0.053 0.000 0.983 232 E CA 1.636 57.992 56.400 -0.073 0.000 0.818 232 E CB -0.145 29.420 29.700 -0.225 0.000 0.758 232 E HN 0.443 nan 8.360 nan 0.000 0.467 233 K N 0.080 120.538 120.400 0.097 0.000 2.025 233 K HA -0.024 4.296 4.320 0.000 0.000 0.207 233 K C 2.224 178.870 176.600 0.077 0.000 1.049 233 K CA 1.705 58.054 56.287 0.103 0.000 0.933 233 K CB -0.982 31.587 32.500 0.115 0.000 0.714 233 K HN 0.091 nan 8.250 nan 0.000 0.438 234 S N -0.372 115.386 115.700 0.096 0.000 2.370 234 S HA -0.121 4.349 4.470 0.000 0.000 0.226 234 S C 1.978 176.602 174.600 0.039 0.000 1.033 234 S CA 1.443 59.694 58.200 0.085 0.000 1.011 234 S CB -0.635 62.663 63.200 0.162 0.000 0.852 234 S HN 0.462 nan 8.310 nan 0.000 0.457 235 A N 0.935 123.785 122.820 0.050 0.000 1.908 235 A HA -0.193 4.127 4.320 0.000 0.000 0.218 235 A C 2.187 179.772 177.584 0.002 0.000 1.181 235 A CA 1.929 53.984 52.037 0.030 0.000 0.627 235 A CB -1.003 18.030 19.000 0.055 0.000 0.818 235 A HN 0.756 nan 8.150 nan 0.000 0.445 236 Q N -0.258 119.555 119.800 0.023 0.000 2.084 236 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 236 Q C 1.979 177.967 176.000 -0.021 0.000 0.978 236 Q CA 2.024 57.838 55.803 0.020 0.000 0.844 236 Q CB -0.228 28.541 28.738 0.052 0.000 0.898 236 Q HN 0.417 nan 8.270 nan 0.000 0.426 237 V N 1.171 121.068 119.914 -0.029 0.000 2.295 237 V HA -0.295 3.825 4.120 0.000 0.000 0.246 237 V C 2.392 178.393 176.094 -0.155 0.000 1.049 237 V CA 1.656 63.919 62.300 -0.062 0.000 1.024 237 V CB -0.552 31.248 31.823 -0.039 0.000 0.648 237 V HN 0.401 nan 8.190 nan 0.000 0.447 238 L N -0.492 120.594 121.223 -0.228 0.000 2.042 238 L HA -0.168 4.172 4.340 0.000 0.000 0.210 238 L C 2.484 178.980 176.870 -0.624 0.000 1.076 238 L CA 1.182 55.688 54.840 -0.557 0.000 0.749 238 L CB -0.707 41.029 42.059 -0.538 0.000 0.893 238 L HN 0.201 nan 8.230 nan 0.000 0.432 239 V N -0.027 119.738 119.914 -0.247 0.000 2.343 239 V HA -0.304 3.816 4.120 0.000 0.000 0.247 239 V C 2.485 178.547 176.094 -0.054 0.000 1.051 239 V CA 1.806 64.064 62.300 -0.070 0.000 1.036 239 V CB -0.533 31.300 31.823 0.017 0.000 0.654 239 V HN 0.435 nan 8.190 nan 0.000 0.451 240 K N -0.341 120.015 120.400 -0.074 0.000 2.026 240 K HA -0.131 4.189 4.320 0.000 0.000 0.208 240 K C 2.078 178.652 176.600 -0.044 0.000 1.048 240 K CA 1.481 57.744 56.287 -0.039 0.000 0.929 240 K CB -0.480 32.000 32.500 -0.033 0.000 0.713 240 K HN 0.317 nan 8.250 nan 0.000 0.439 241 V N 0.920 120.765 119.914 -0.115 0.000 2.287 241 V HA -0.281 3.839 4.120 0.000 0.000 0.248 241 V C 2.031 178.148 176.094 0.038 0.000 1.053 241 V CA 1.746 63.997 62.300 -0.082 0.000 1.027 241 V CB -0.685 31.040 31.823 -0.163 0.000 0.646 241 V HN 0.322 nan 8.190 nan 0.000 0.447 242 Y N 0.094 120.395 120.300 0.002 0.000 2.224 242 Y HA -0.201 4.349 4.550 0.000 0.000 0.289 242 Y C 2.810 178.712 175.900 0.003 0.000 1.146 242 Y CA 0.865 58.965 58.100 -0.001 0.000 1.182 242 Y CB -0.283 38.174 38.460 -0.005 0.000 0.983 242 Y HN 0.209 nan 8.280 nan 0.000 0.524 243 S N 0.014 115.800 115.700 0.144 0.000 2.447 243 S HA -0.118 4.352 4.470 0.000 0.000 0.233 243 S C 1.525 176.160 174.600 0.059 0.000 1.006 243 S CA 0.979 59.229 58.200 0.083 0.000 0.957 243 S CB -0.207 63.025 63.200 0.053 0.000 0.773 243 S HN 0.426 nan 8.310 nan 0.000 0.507 244 M N 0.332 119.966 119.600 0.057 0.000 2.505 244 M HA 0.209 4.689 4.480 0.000 0.000 0.230 244 M C 1.338 177.667 176.300 0.048 0.000 1.153 244 M CA 0.270 55.595 55.300 0.041 0.000 0.997 244 M CB 0.422 33.039 32.600 0.028 0.000 1.606 244 M HN 0.453 nan 8.290 nan 0.000 0.481 245 G N 0.298 109.138 108.800 0.067 0.000 2.179 245 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 245 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 245 G C 0.368 175.312 174.900 0.073 0.000 0.990 245 G CA -0.244 44.890 45.100 0.057 0.000 0.646 245 G HN 0.900 nan 8.290 nan 0.000 0.517 246 G N -1.045 107.828 108.800 0.121 0.000 2.592 246 G HA2 0.233 4.193 3.960 0.000 0.000 0.684 246 G HA3 0.233 4.193 3.960 0.000 0.000 0.684 246 G C -0.107 174.862 174.900 0.115 0.000 1.291 246 G CA -0.111 45.088 45.100 0.165 0.000 0.891 246 G HN 1.038 nan 8.290 nan 0.000 0.544 247 M N 0.819 120.492 119.600 0.121 0.000 2.200 247 M HA 0.281 4.761 4.480 0.000 0.000 0.355 247 M C 1.286 177.617 176.300 0.051 0.000 1.283 247 M CA -0.374 54.972 55.300 0.076 0.000 1.124 247 M CB 1.087 33.736 32.600 0.081 0.000 1.625 247 M HN 0.450 nan 8.290 nan 0.000 0.463 248 K N 1.598 122.021 120.400 0.038 0.000 2.323 248 K HA 0.082 4.402 4.320 0.000 0.000 0.197 248 K C 0.393 177.010 176.600 0.027 0.000 1.043 248 K CA 0.735 57.039 56.287 0.029 0.000 0.997 248 K CB 0.251 32.765 32.500 0.023 0.000 0.807 248 K HN 0.721 nan 8.250 nan 0.000 0.497 249 Q N -1.205 118.612 119.800 0.028 0.000 2.590 249 Q HA 0.482 4.822 4.340 0.000 0.000 0.295 249 Q C -0.815 175.203 176.000 0.031 0.000 0.973 249 Q CA -0.642 55.178 55.803 0.028 0.000 0.768 249 Q CB 2.004 30.755 28.738 0.022 0.000 1.479 249 Q HN -0.097 nan 8.270 nan 0.000 0.419 250 T N -0.735 113.839 114.554 0.033 0.000 2.693 250 T HA 0.519 4.870 4.350 0.000 0.000 0.304 250 T C -1.071 173.652 174.700 0.038 0.000 1.471 250 T CA -0.713 61.410 62.100 0.038 0.000 0.993 250 T CB 1.039 69.937 68.868 0.050 0.000 1.554 250 T HN 0.538 nan 8.240 nan 0.000 0.496 251 I N 3.380 123.976 120.570 0.045 0.000 2.598 251 I HA 0.245 4.415 4.170 0.000 0.000 0.284 251 I C 1.163 177.313 176.117 0.054 0.000 1.140 251 I CA -0.192 61.135 61.300 0.044 0.000 1.420 251 I CB 0.959 38.987 38.000 0.046 0.000 1.387 251 I HN 0.653 nan 8.210 nan 0.000 0.553 252 S N 6.354 122.079 115.700 0.043 0.000 2.669 252 S HA 0.299 4.769 4.470 0.000 0.000 0.270 252 S C 1.116 175.747 174.600 0.052 0.000 1.225 252 S CA -0.698 57.530 58.200 0.045 0.000 0.991 252 S CB 1.717 64.936 63.200 0.033 0.000 0.987 252 S HN 0.730 nan 8.310 nan 0.000 0.552 253 R N 0.634 121.169 120.500 0.058 0.000 2.083 253 R HA -0.147 4.193 4.340 0.000 0.000 0.237 253 R C 2.066 178.388 176.300 0.036 0.000 1.137 253 R CA 2.064 58.202 56.100 0.062 0.000 0.951 253 R CB -0.527 29.811 30.300 0.063 0.000 0.851 253 R HN 0.892 nan 8.270 nan 0.000 0.434 254 E N -0.090 120.126 120.200 0.027 0.000 2.110 254 E HA -0.206 4.144 4.350 0.000 0.000 0.193 254 E C 1.916 178.519 176.600 0.005 0.000 0.988 254 E CA 1.504 57.912 56.400 0.014 0.000 0.804 254 E CB 0.064 29.772 29.700 0.013 0.000 0.745 254 E HN 0.490 nan 8.360 nan 0.000 0.458 255 E N 0.467 120.672 120.200 0.008 0.000 2.072 255 E HA -0.167 4.183 4.350 0.000 0.000 0.191 255 E C 2.194 178.784 176.600 -0.017 0.000 0.985 255 E CA 0.720 57.120 56.400 0.001 0.000 0.801 255 E CB -0.039 29.666 29.700 0.008 0.000 0.750 255 E HN 0.212 nan 8.360 nan 0.000 0.452 256 L N 0.735 121.945 121.223 -0.021 0.000 2.042 256 L HA -0.219 4.122 4.340 0.000 0.000 0.210 256 L C 2.441 179.254 176.870 -0.096 0.000 1.076 256 L CA 1.041 55.832 54.840 -0.081 0.000 0.749 256 L CB -0.390 41.636 42.059 -0.054 0.000 0.893 256 L HN 0.173 nan 8.230 nan 0.000 0.432 257 I N -0.243 120.300 120.570 -0.045 0.000 2.179 257 I HA -0.303 3.867 4.170 0.000 0.000 0.242 257 I C 2.802 178.898 176.117 -0.036 0.000 1.088 257 I CA 1.239 62.516 61.300 -0.037 0.000 1.357 257 I CB -0.484 37.510 38.000 -0.010 0.000 1.051 257 I HN 0.214 nan 8.210 nan 0.000 0.409 258 A N 0.585 123.390 122.820 -0.026 0.000 1.902 258 A HA -0.222 4.098 4.320 0.000 0.000 0.217 258 A C 2.252 179.826 177.584 -0.017 0.000 1.181 258 A CA 1.557 53.580 52.037 -0.023 0.000 0.623 258 A CB -0.796 18.195 19.000 -0.017 0.000 0.818 258 A HN 0.381 nan 8.150 nan 0.000 0.443 259 L N 0.100 121.320 121.223 -0.006 0.000 2.017 259 L HA -0.036 4.304 4.340 0.000 0.000 0.208 259 L C 2.445 179.365 176.870 0.082 0.000 1.073 259 L CA 2.383 57.258 54.840 0.058 0.000 0.745 259 L CB -1.092 40.964 42.059 -0.006 0.000 0.894 259 L HN 0.307 nan 8.230 nan 0.000 0.432 260 G N -0.782 107.999 108.800 -0.032 0.000 2.442 260 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 260 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 260 G C 1.656 176.555 174.900 -0.002 0.000 1.141 260 G CA 0.672 45.748 45.100 -0.040 0.000 0.763 260 G HN 0.298 nan 8.290 nan 0.000 0.554 261 K N 0.383 120.769 120.400 -0.022 0.000 2.002 261 K HA -0.078 4.242 4.320 0.000 0.000 0.209 261 K C 2.538 179.091 176.600 -0.080 0.000 1.048 261 K CA 1.289 57.552 56.287 -0.039 0.000 0.930 261 K CB -0.267 32.208 32.500 -0.043 0.000 0.714 261 K HN 0.248 nan 8.250 nan 0.000 0.438 262 R N 0.771 121.206 120.500 -0.108 0.000 2.073 262 R HA -0.091 4.249 4.340 0.000 0.000 0.234 262 R C 1.785 177.852 176.300 -0.389 0.000 1.134 262 R CA 1.579 57.513 56.100 -0.277 0.000 0.952 262 R CB -0.683 29.383 30.300 -0.390 0.000 0.850 262 R HN 0.109 nan 8.270 nan 0.000 0.433 263 F N 0.114 120.030 119.950 -0.057 0.000 2.732 263 F HA 0.323 4.850 4.527 0.000 0.000 0.303 263 F C 1.248 177.020 175.800 -0.046 0.000 1.110 263 F CA 0.461 58.429 58.000 -0.053 0.000 1.355 263 F CB 0.413 39.372 39.000 -0.069 0.000 1.081 263 F HN 0.356 nan 8.300 nan 0.000 0.565 264 G N 1.456 110.288 108.800 0.054 0.000 2.295 264 G HA2 -0.226 3.735 3.960 0.000 0.000 0.287 264 G HA3 -0.226 3.735 3.960 0.000 0.000 0.287 264 G C -0.262 174.661 174.900 0.038 0.000 1.055 264 G CA 0.147 45.265 45.100 0.030 0.000 0.922 264 G HN 0.221 nan 8.290 nan 0.000 0.503 265 V N -0.658 119.274 119.914 0.031 0.000 3.096 265 V HA 0.895 5.015 4.120 0.000 0.000 0.319 265 V C 0.597 176.690 176.094 -0.002 0.000 1.103 265 V CA 0.146 62.453 62.300 0.011 0.000 1.016 265 V CB 2.302 34.114 31.823 -0.019 0.000 1.090 265 V HN 0.609 nan 8.190 nan 0.000 0.449 266 T N 4.118 118.676 114.554 0.006 0.000 2.864 266 T HA 0.519 4.869 4.350 0.000 0.000 0.310 266 T C -2.841 171.879 174.700 0.033 0.000 1.040 266 T CA -1.720 60.389 62.100 0.015 0.000 0.977 266 T CB 1.271 70.158 68.868 0.032 0.000 0.976 266 T HN 0.384 nan 8.240 nan 0.000 0.459 267 P HA 0.195 nan 4.420 nan 0.000 0.271 267 P C -0.161 177.299 177.300 0.266 0.000 1.216 267 P CA -0.770 62.354 63.100 0.039 0.000 0.776 267 P CB 0.363 31.957 31.700 -0.176 0.000 0.881 268 L N 3.116 124.630 121.223 0.485 0.000 2.667 268 L HA -0.039 4.301 4.340 0.000 0.000 0.278 268 L C 1.413 178.469 176.870 0.309 0.000 1.217 268 L CA 0.575 55.637 54.840 0.370 0.000 0.935 268 L CB -0.524 41.751 42.059 0.360 0.000 1.193 268 L HN 0.549 nan 8.230 nan 0.000 0.493 269 A N 3.361 126.293 122.820 0.188 0.000 1.908 269 A HA -0.197 4.124 4.320 0.000 0.000 0.218 269 A C 2.198 179.862 177.584 0.132 0.000 1.181 269 A CA 1.990 54.114 52.037 0.145 0.000 0.627 269 A CB -0.911 18.146 19.000 0.096 0.000 0.818 269 A HN 1.001 nan 8.150 nan 0.000 0.445 270 S N 0.220 115.984 115.700 0.107 0.000 2.368 270 S HA 0.020 4.490 4.470 0.000 0.000 0.225 270 S C 2.106 176.741 174.600 0.058 0.000 1.030 270 S CA 1.373 59.615 58.200 0.070 0.000 0.999 270 S CB -0.745 62.486 63.200 0.052 0.000 0.844 270 S HN 0.924 nan 8.310 nan 0.000 0.459 271 A N 1.475 124.319 122.820 0.040 0.000 1.930 271 A HA 0.173 4.493 4.320 0.000 0.000 0.217 271 A C 2.203 179.872 177.584 0.143 0.000 1.175 271 A CA 1.335 53.345 52.037 -0.046 0.000 0.627 271 A CB -0.787 17.945 19.000 -0.446 0.000 0.815 271 A HN 0.488 nan 8.150 nan 0.000 0.443 272 L N -0.485 120.921 121.223 0.305 0.000 2.141 272 L HA 0.030 4.370 4.340 0.000 0.000 0.209 272 L C 2.526 179.493 176.870 0.163 0.000 1.094 272 L CA 1.738 56.761 54.840 0.306 0.000 0.763 272 L CB -0.431 41.788 42.059 0.265 0.000 0.908 272 L HN 0.324 nan 8.230 nan 0.000 0.437 273 A N -1.056 121.835 122.820 0.119 0.000 2.168 273 A HA 0.093 4.413 4.320 0.000 0.000 0.215 273 A C 1.296 178.918 177.584 0.063 0.000 1.152 273 A CA 0.249 52.334 52.037 0.079 0.000 0.716 273 A CB -0.596 18.442 19.000 0.063 0.000 0.794 273 A HN 0.372 nan 8.150 nan 0.000 0.465 274 L N 0.000 121.262 121.223 0.065 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 0.046 0.000 0.813 274 L CB 0.000 42.079 42.059 0.033 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502