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 2uyu_1_E 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 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.215 55.300 -0.141 0.000 0.988 1 M CB 0.000 32.505 32.600 -0.158 0.000 1.302 2 Q N 0.456 120.265 119.800 0.014 0.000 2.173 2 Q HA 0.575 4.915 4.340 0.000 0.000 0.186 2 Q C -0.592 175.467 176.000 0.099 0.000 1.018 2 Q CA -0.285 55.547 55.803 0.049 0.000 1.064 2 Q CB 0.441 29.190 28.738 0.019 0.000 1.130 2 Q HN 0.831 nan 8.270 nan 0.000 0.553 3 N N -0.893 117.831 118.700 0.039 0.000 2.754 3 N HA -0.213 4.527 4.740 0.000 0.000 0.248 3 N C 0.207 175.649 175.510 -0.113 0.000 1.093 3 N CA 0.878 53.928 53.050 0.000 0.000 0.699 3 N CB -1.602 36.901 38.487 0.027 0.000 1.016 3 N HN 0.769 nan 8.380 nan 0.000 0.552 4 I N -0.456 119.947 120.570 -0.279 0.000 2.454 4 I HA -0.220 3.950 4.170 0.000 0.000 0.254 4 I C 1.659 177.363 176.117 -0.688 0.000 1.156 4 I CA 1.375 62.174 61.300 -0.836 0.000 1.433 4 I CB 0.052 37.481 38.000 -0.952 0.000 1.082 4 I HN 0.211 nan 8.210 nan 0.000 0.432 5 T N 0.230 114.586 114.554 -0.331 0.000 2.962 5 T HA -0.162 4.188 4.350 0.000 0.000 0.270 5 T C 1.437 175.988 174.700 -0.249 0.000 1.088 5 T CA 1.096 63.068 62.100 -0.214 0.000 1.127 5 T CB -0.054 68.797 68.868 -0.029 0.000 0.883 5 T HN 0.352 nan 8.240 nan 0.000 0.493 6 Q N 1.235 120.894 119.800 -0.236 0.000 2.280 6 Q HA 0.219 4.559 4.340 0.000 0.000 0.201 6 Q C 0.880 176.745 176.000 -0.225 0.000 0.890 6 Q CA -0.214 55.487 55.803 -0.169 0.000 0.947 6 Q CB 0.225 28.917 28.738 -0.077 0.000 1.081 6 Q HN 0.516 nan 8.270 nan 0.000 0.502 7 S N -0.096 115.323 115.700 -0.468 0.000 2.573 7 S HA -0.057 4.413 4.470 0.000 0.000 0.277 7 S C 1.066 175.360 174.600 -0.510 0.000 1.346 7 S CA -0.513 57.334 58.200 -0.588 0.000 1.034 7 S CB 0.239 62.620 63.200 -1.365 0.000 0.879 7 S HN 0.609 nan 8.310 nan 0.000 0.528 8 W N 2.618 123.778 121.300 -0.234 0.000 2.364 8 W HA -0.180 4.480 4.660 0.000 0.000 0.281 8 W C 1.240 177.715 176.519 -0.073 0.000 1.219 8 W CA 1.004 58.294 57.345 -0.091 0.000 1.220 8 W CB -1.143 28.343 29.460 0.043 0.000 1.127 8 W HN 0.832 nan 8.180 nan 0.000 0.556 9 F N 0.376 119.770 119.950 -0.925 0.000 2.270 9 F HA 0.102 4.629 4.527 0.000 0.000 0.295 9 F C 2.234 177.792 175.800 -0.402 0.000 1.087 9 F CA 0.703 58.142 58.000 -0.934 0.000 1.365 9 F CB -1.591 36.518 39.000 -1.484 0.000 1.056 9 F HN -0.261 nan 8.300 nan 0.000 0.506 10 V N 0.899 120.373 119.914 -0.733 0.000 2.295 10 V HA -0.244 3.876 4.120 0.000 0.000 0.246 10 V C 2.637 178.610 176.094 -0.202 0.000 1.049 10 V CA 1.893 63.971 62.300 -0.369 0.000 1.024 10 V CB -0.826 30.708 31.823 -0.482 0.000 0.648 10 V HN 0.352 nan 8.190 nan 0.000 0.447 11 Q N 0.381 120.052 119.800 -0.215 0.000 2.135 11 Q HA -0.164 4.176 4.340 0.000 0.000 0.204 11 Q C 2.422 178.407 176.000 -0.025 0.000 0.981 11 Q CA 1.999 57.748 55.803 -0.090 0.000 0.856 11 Q CB -0.929 27.774 28.738 -0.058 0.000 0.902 11 Q HN 0.695 nan 8.270 nan 0.000 0.425 12 G N 0.525 109.341 108.800 0.026 0.000 2.418 12 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 12 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 12 G C 1.461 176.382 174.900 0.036 0.000 1.158 12 G CA 0.724 45.875 45.100 0.085 0.000 0.771 12 G HN 0.181 nan 8.290 nan 0.000 0.545 13 M N 0.283 119.892 119.600 0.014 0.000 2.117 13 M HA 0.051 4.531 4.480 0.000 0.000 0.262 13 M C 2.655 178.920 176.300 -0.059 0.000 1.065 13 M CA 0.969 56.261 55.300 -0.013 0.000 1.114 13 M CB -0.881 31.717 32.600 -0.002 0.000 1.361 13 M HN 0.239 nan 8.290 nan 0.000 0.408 14 I N -0.031 120.509 120.570 -0.049 0.000 2.179 14 I HA -0.336 3.834 4.170 0.000 0.000 0.242 14 I C 2.631 178.718 176.117 -0.050 0.000 1.088 14 I CA 1.336 62.606 61.300 -0.050 0.000 1.357 14 I CB -0.503 37.475 38.000 -0.036 0.000 1.051 14 I HN 0.328 nan 8.210 nan 0.000 0.409 15 K N 1.266 121.639 120.400 -0.046 0.000 2.009 15 K HA -0.234 4.086 4.320 0.000 0.000 0.210 15 K C 2.223 178.765 176.600 -0.097 0.000 1.049 15 K CA 1.834 58.081 56.287 -0.066 0.000 0.929 15 K CB -0.189 32.272 32.500 -0.064 0.000 0.714 15 K HN 0.301 nan 8.250 nan 0.000 0.440 16 A N 0.608 123.382 122.820 -0.077 0.000 1.902 16 A HA -0.156 4.164 4.320 0.000 0.000 0.217 16 A C 2.191 179.792 177.584 0.029 0.000 1.181 16 A CA 2.343 54.355 52.037 -0.043 0.000 0.623 16 A CB -1.119 17.919 19.000 0.064 0.000 0.818 16 A HN 0.670 nan 8.150 nan 0.000 0.443 17 T N -3.143 111.339 114.554 -0.121 0.000 2.812 17 T HA -0.115 4.235 4.350 0.000 0.000 0.264 17 T C 1.845 176.600 174.700 0.092 0.000 1.042 17 T CA 1.914 63.851 62.100 -0.270 0.000 1.140 17 T CB -1.000 67.468 68.868 -0.667 0.000 0.870 17 T HN 0.317 nan 8.240 nan 0.000 0.445 18 T N 2.179 116.765 114.554 0.053 0.000 2.674 18 T HA -0.119 4.231 4.350 0.000 0.000 0.265 18 T C 1.748 176.551 174.700 0.171 0.000 1.039 18 T CA 1.611 63.801 62.100 0.150 0.000 1.150 18 T CB -0.717 68.194 68.868 0.072 0.000 0.864 18 T HN 0.380 nan 8.240 nan 0.000 0.427 19 D N 1.311 121.737 120.400 0.043 0.000 2.133 19 D HA -0.080 4.560 4.640 0.000 0.000 0.195 19 D C 2.310 178.653 176.300 0.072 0.000 0.997 19 D CA 1.401 55.385 54.000 -0.028 0.000 0.840 19 D CB -0.515 40.083 40.800 -0.337 0.000 0.947 19 D HN 0.420 nan 8.370 nan 0.000 0.452 20 A N 0.780 123.775 122.820 0.292 0.000 1.898 20 A HA -0.159 4.161 4.320 0.000 0.000 0.216 20 A C 2.161 179.826 177.584 0.134 0.000 1.181 20 A CA 1.264 53.448 52.037 0.245 0.000 0.620 20 A CB -1.205 18.195 19.000 0.667 0.000 0.819 20 A HN 0.531 nan 8.150 nan 0.000 0.442 21 W N 0.689 122.077 121.300 0.147 0.000 2.338 21 W HA -0.180 4.480 4.660 0.000 0.000 0.304 21 W C 1.394 177.899 176.519 -0.024 0.000 1.212 21 W CA 1.685 59.083 57.345 0.088 0.000 1.264 21 W CB -0.303 29.236 29.460 0.133 0.000 1.142 21 W HN 0.297 nan 8.180 nan 0.000 0.512 22 L N 1.093 122.163 121.223 -0.256 0.000 2.217 22 L HA -0.172 4.168 4.340 0.000 0.000 0.211 22 L C 2.612 179.217 176.870 -0.442 0.000 1.107 22 L CA 0.925 55.521 54.840 -0.408 0.000 0.783 22 L CB -0.757 41.212 42.059 -0.150 0.000 0.919 22 L HN -0.244 nan 8.230 nan 0.000 0.442 23 K N 0.355 120.445 120.400 -0.517 0.000 2.280 23 K HA -0.022 4.298 4.320 0.000 0.000 0.202 23 K C 1.389 177.643 176.600 -0.577 0.000 1.047 23 K CA 0.994 56.845 56.287 -0.726 0.000 0.942 23 K CB -0.310 31.187 32.500 -1.672 0.000 0.739 23 K HN 0.426 nan 8.250 nan 0.000 0.457 24 G N 0.075 108.582 108.800 -0.489 0.000 2.130 24 G HA2 -0.148 3.812 3.960 0.000 0.000 0.216 24 G HA3 -0.148 3.812 3.960 0.000 0.000 0.216 24 G C 0.183 175.093 174.900 0.017 0.000 0.999 24 G CA 0.053 44.980 45.100 -0.287 0.000 0.686 24 G HN 0.197 nan 8.290 nan 0.000 0.515 25 W N 0.836 122.088 121.300 -0.081 0.000 3.278 25 W HA 0.407 5.067 4.660 0.000 0.000 0.308 25 W C 0.272 176.730 176.519 -0.103 0.000 1.253 25 W CA -0.128 57.184 57.345 -0.055 0.000 1.759 25 W CB 0.221 29.648 29.460 -0.056 0.000 1.093 25 W HN 0.284 nan 8.180 nan 0.000 0.648 26 D N 1.532 121.996 120.400 0.108 0.000 2.968 26 D HA -0.038 4.602 4.640 0.000 0.000 0.301 26 D C 0.232 176.569 176.300 0.063 0.000 1.226 26 D CA 0.024 53.968 54.000 -0.093 0.000 0.746 26 D CB 0.903 41.522 40.800 -0.303 0.000 1.278 26 D HN 0.030 nan 8.370 nan 0.000 0.544 27 E N 1.521 121.759 120.200 0.063 0.000 2.604 27 E HA -0.124 4.226 4.350 0.000 0.000 0.267 27 E C 0.826 177.309 176.600 -0.195 0.000 0.970 27 E CA 0.286 56.724 56.400 0.064 0.000 0.956 27 E CB 1.575 31.311 29.700 0.060 0.000 0.939 27 E HN 0.368 nan 8.360 nan 0.000 0.465 28 R N 2.160 122.400 120.500 -0.433 0.000 3.772 28 R HA -0.316 4.024 4.340 0.000 0.000 0.480 28 R C 0.874 176.477 176.300 -1.162 0.000 0.241 28 R CA 2.281 57.729 56.100 -1.087 0.000 1.508 28 R CB -1.416 28.627 30.300 -0.428 0.000 0.956 28 R HN 0.930 nan 8.270 nan 0.000 0.583 29 N N 1.003 119.372 118.700 -0.552 0.000 2.279 29 N HA 0.103 4.843 4.740 0.000 0.000 0.226 29 N C -0.085 175.324 175.510 -0.169 0.000 1.126 29 N CA 0.687 53.642 53.050 -0.158 0.000 0.846 29 N CB 0.568 39.145 38.487 0.150 0.000 1.050 29 N HN 0.561 nan 8.380 nan 0.000 0.502 30 G N -0.186 108.419 108.800 -0.326 0.000 2.389 30 G HA2 0.484 4.444 3.960 0.000 0.000 0.287 30 G HA3 0.484 4.444 3.960 0.000 0.000 0.287 30 G C 0.296 174.718 174.900 -0.796 0.000 1.126 30 G CA 0.224 45.003 45.100 -0.536 0.000 1.073 30 G HN 0.573 nan 8.290 nan 0.000 0.429 31 G N 1.648 110.169 108.800 -0.464 0.000 2.348 31 G HA2 0.212 4.172 3.960 0.000 0.000 0.606 31 G HA3 0.212 4.172 3.960 0.000 0.000 0.606 31 G C -1.159 173.729 174.900 -0.021 0.000 1.466 31 G CA -1.051 43.728 45.100 -0.535 0.000 0.950 31 G HN 0.886 nan 8.290 nan 0.000 0.657 32 N N -1.107 117.774 118.700 0.302 0.000 2.396 32 N HA 0.740 5.480 4.740 0.000 0.000 0.275 32 N C -1.479 174.272 175.510 0.402 0.000 1.218 32 N CA -0.766 52.512 53.050 0.380 0.000 0.812 32 N CB 2.711 41.364 38.487 0.276 0.000 1.592 32 N HN 0.793 nan 8.380 nan 0.000 0.480 33 L N 1.064 122.436 121.223 0.249 0.000 2.505 33 L HA 0.700 5.040 4.340 0.000 0.000 0.266 33 L C -1.277 175.665 176.870 0.120 0.000 0.954 33 L CA -0.153 54.803 54.840 0.193 0.000 0.852 33 L CB 1.848 43.981 42.059 0.123 0.000 1.282 33 L HN 0.767 nan 8.230 nan 0.000 0.403 34 T N 2.469 117.158 114.554 0.224 0.000 2.876 34 T HA 0.765 5.115 4.350 0.000 0.000 0.289 34 T C -1.139 173.802 174.700 0.401 0.000 1.014 34 T CA -0.672 61.595 62.100 0.278 0.000 0.986 34 T CB 1.735 70.800 68.868 0.329 0.000 1.021 34 T HN 0.667 nan 8.240 nan 0.000 0.458 35 L N 1.776 123.206 121.223 0.345 0.000 2.409 35 L HA 0.626 4.966 4.340 0.000 0.000 0.272 35 L C -0.115 176.832 176.870 0.128 0.000 0.980 35 L CA -0.900 54.103 54.840 0.271 0.000 0.826 35 L CB 1.935 44.098 42.059 0.173 0.000 1.268 35 L HN 0.885 nan 8.230 nan 0.000 0.407 36 R N 5.071 125.541 120.500 -0.050 0.000 2.267 36 R HA 0.558 4.898 4.340 0.000 0.000 0.319 36 R C -1.183 174.897 176.300 -0.366 0.000 1.067 36 R CA -0.276 55.435 56.100 -0.649 0.000 0.936 36 R CB 0.376 30.290 30.300 -0.644 0.000 1.006 36 R HN 0.816 nan 8.270 nan 0.000 0.452 37 L N 2.504 123.450 121.223 -0.461 0.000 2.335 37 L HA 0.455 4.795 4.340 0.000 0.000 0.268 37 L C -0.190 176.539 176.870 -0.234 0.000 1.016 37 L CA -1.118 53.553 54.840 -0.282 0.000 0.805 37 L CB 1.521 43.327 42.059 -0.423 0.000 1.311 37 L HN 0.630 nan 8.230 nan 0.000 0.456 38 D N -0.776 119.553 120.400 -0.118 0.000 2.272 38 D HA 0.141 4.781 4.640 0.000 0.000 0.247 38 D C 0.143 176.404 176.300 -0.064 0.000 0.990 38 D CA -0.466 53.489 54.000 -0.076 0.000 0.931 38 D CB 1.668 42.464 40.800 -0.008 0.000 1.195 38 D HN 0.370 nan 8.370 nan 0.000 0.477 39 D N 0.849 121.225 120.400 -0.041 0.000 2.158 39 D HA -0.156 4.484 4.640 0.000 0.000 0.197 39 D C 1.722 178.040 176.300 0.030 0.000 0.995 39 D CA 1.170 55.164 54.000 -0.010 0.000 0.846 39 D CB -0.040 40.760 40.800 0.001 0.000 0.941 39 D HN 0.462 nan 8.370 nan 0.000 0.456 40 A N 1.016 123.860 122.820 0.039 0.000 2.019 40 A HA -0.179 4.141 4.320 0.000 0.000 0.219 40 A C 1.746 179.406 177.584 0.127 0.000 1.164 40 A CA 1.431 53.511 52.037 0.072 0.000 0.644 40 A CB -0.214 18.825 19.000 0.065 0.000 0.805 40 A HN 0.049 nan 8.150 nan 0.000 0.449 41 D N 0.315 120.790 120.400 0.125 0.000 2.117 41 D HA -0.149 4.491 4.640 0.000 0.000 0.197 41 D C 1.844 178.273 176.300 0.216 0.000 0.987 41 D CA 1.883 55.994 54.000 0.184 0.000 0.829 41 D CB -0.321 40.461 40.800 -0.029 0.000 0.961 41 D HN 0.764 nan 8.370 nan 0.000 0.460 42 I N -2.470 118.168 120.570 0.114 0.000 3.783 42 I HA 0.286 4.456 4.170 0.000 0.000 0.310 42 I C 2.120 178.471 176.117 0.390 0.000 1.274 42 I CA 0.075 61.566 61.300 0.319 0.000 1.294 42 I CB 0.051 38.161 38.000 0.184 0.000 1.051 42 I HN -0.217 nan 8.210 nan 0.000 0.435 43 A N 2.684 125.639 122.820 0.225 0.000 1.908 43 A HA -0.034 4.286 4.320 0.000 0.000 0.218 43 A C 0.126 177.800 177.584 0.151 0.000 1.181 43 A CA 1.665 53.807 52.037 0.176 0.000 0.627 43 A CB -2.001 17.048 19.000 0.082 0.000 0.818 43 A HN 0.413 nan 8.150 nan 0.000 0.445 44 P HA -0.084 nan 4.420 nan 0.000 0.231 44 P C 0.042 177.091 177.300 -0.418 0.000 1.158 44 P CA 0.997 63.952 63.100 -0.243 0.000 0.763 44 P CB -0.189 31.181 31.700 -0.550 0.000 0.805 45 Y N -2.847 117.419 120.300 -0.056 0.000 2.584 45 Y HA 0.096 4.646 4.550 0.000 0.000 0.254 45 Y C 2.179 177.578 175.900 -0.835 0.000 1.177 45 Y CA -0.427 57.450 58.100 -0.372 0.000 1.216 45 Y CB -0.807 37.484 38.460 -0.281 0.000 1.172 45 Y HN 0.173 nan 8.280 nan 0.000 0.529 46 H N -1.592 117.249 119.070 -0.382 0.000 2.353 46 H HA -0.214 4.342 4.556 0.000 0.000 0.298 46 H C 1.674 176.797 175.328 -0.343 0.000 1.103 46 H CA 1.746 57.585 56.048 -0.348 0.000 1.293 46 H CB -0.363 29.380 29.762 -0.032 0.000 1.372 46 H HN 0.092 nan 8.280 nan 0.000 0.501 47 D N 0.939 120.753 120.400 -0.975 0.000 2.339 47 D HA -0.252 4.388 4.640 0.000 0.000 0.189 47 D C 1.280 177.407 176.300 -0.289 0.000 1.022 47 D CA 2.003 55.659 54.000 -0.573 0.000 0.884 47 D CB -0.525 39.911 40.800 -0.606 0.000 0.916 47 D HN 0.631 nan 8.370 nan 0.000 0.453 48 N N -1.621 116.832 118.700 -0.412 0.000 2.412 48 N HA 0.052 4.792 4.740 0.000 0.000 0.184 48 N C -0.376 175.256 175.510 0.204 0.000 1.101 48 N CA -0.033 52.943 53.050 -0.124 0.000 0.881 48 N CB 0.186 38.582 38.487 -0.152 0.000 0.969 48 N HN 0.066 nan 8.380 nan 0.000 0.459 49 F N 0.880 120.979 119.950 0.249 0.000 2.385 49 F HA 0.263 4.790 4.527 0.000 0.000 0.336 49 F C 1.015 177.013 175.800 0.329 0.000 1.100 49 F CA -1.647 56.545 58.000 0.320 0.000 1.116 49 F CB 0.072 39.205 39.000 0.222 0.000 1.166 49 F HN 0.010 nan 8.300 nan 0.000 0.511 50 H N 2.723 121.994 119.070 0.336 0.000 3.094 50 H HA -0.036 4.520 4.556 0.000 0.000 0.320 50 H C 0.995 176.422 175.328 0.165 0.000 1.000 50 H CA 0.066 56.231 56.048 0.196 0.000 1.413 50 H CB 0.838 30.693 29.762 0.154 0.000 1.405 50 H HN 0.678 nan 8.280 nan 0.000 0.586 51 Q N 2.688 122.622 119.800 0.223 0.000 2.224 51 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 51 Q C 0.152 176.230 176.000 0.130 0.000 0.970 51 Q CA 1.210 57.104 55.803 0.150 0.000 0.865 51 Q CB 0.186 28.984 28.738 0.099 0.000 0.922 51 Q HN 0.665 nan 8.270 nan 0.000 0.445 52 Q N 1.987 121.881 119.800 0.156 0.000 2.907 52 Q HA 0.349 4.689 4.340 0.000 0.000 0.262 52 Q C -2.418 173.698 176.000 0.194 0.000 0.997 52 Q CA -1.867 54.018 55.803 0.137 0.000 0.797 52 Q CB 1.619 30.415 28.738 0.098 0.000 1.228 52 Q HN 0.269 nan 8.270 nan 0.000 0.466 53 P HA 0.081 nan 4.420 nan 0.000 0.275 53 P C -0.521 176.915 177.300 0.225 0.000 1.228 53 P CA -0.304 62.911 63.100 0.192 0.000 0.786 53 P CB 0.857 32.635 31.700 0.130 0.000 0.927 54 R N 1.297 121.884 120.500 0.146 0.000 2.583 54 R HA 0.046 4.386 4.340 0.000 0.000 0.274 54 R C -0.205 176.144 176.300 0.083 0.000 0.998 54 R CA 0.314 56.472 56.100 0.097 0.000 1.081 54 R CB -0.304 30.011 30.300 0.025 0.000 0.940 54 R HN 0.508 nan 8.270 nan 0.000 0.413 55 Y N 4.056 124.273 120.300 -0.138 0.000 2.335 55 Y HA 0.347 4.897 4.550 0.000 0.000 0.338 55 Y C -0.700 174.979 175.900 -0.368 0.000 0.977 55 Y CA -1.201 56.679 58.100 -0.368 0.000 1.114 55 Y CB 1.011 39.260 38.460 -0.353 0.000 1.182 55 Y HN 0.376 nan 8.280 nan 0.000 0.463 56 I N 8.759 128.629 120.570 -1.167 0.000 2.410 56 I HA 0.340 4.510 4.170 0.000 0.000 0.286 56 I C -2.668 172.683 176.117 -1.276 0.000 1.009 56 I CA -2.464 58.208 61.300 -1.047 0.000 1.111 56 I CB 1.477 38.871 38.000 -1.010 0.000 1.262 56 I HN 0.457 nan 8.210 nan 0.000 0.443 57 P HA 0.354 nan 4.420 nan 0.000 0.278 57 P C -0.692 176.469 177.300 -0.232 0.000 1.238 57 P CA -0.389 62.443 63.100 -0.448 0.000 0.794 57 P CB 1.445 33.067 31.700 -0.129 0.000 0.955 58 L N 1.460 122.633 121.223 -0.083 0.000 2.343 58 L HA 0.234 4.574 4.340 0.000 0.000 0.275 58 L C 1.807 178.693 176.870 0.028 0.000 1.056 58 L CA -0.358 54.503 54.840 0.036 0.000 0.804 58 L CB 0.908 43.042 42.059 0.125 0.000 1.203 58 L HN 0.345 nan 8.230 nan 0.000 0.440 59 S N 0.259 115.979 115.700 0.034 0.000 2.371 59 S HA -0.120 4.350 4.470 0.000 0.000 0.224 59 S C 0.467 175.086 174.600 0.032 0.000 1.029 59 S CA 0.823 59.038 58.200 0.024 0.000 0.978 59 S CB -0.122 63.087 63.200 0.016 0.000 0.833 59 S HN 0.715 nan 8.310 nan 0.000 0.466 60 Q N 1.438 121.265 119.800 0.045 0.000 2.368 60 Q HA 0.491 4.831 4.340 0.000 0.000 0.263 60 Q C -3.221 172.815 176.000 0.059 0.000 1.009 60 Q CA -2.271 53.558 55.803 0.045 0.000 0.818 60 Q CB 1.175 29.936 28.738 0.038 0.000 1.239 60 Q HN -0.037 nan 8.270 nan 0.000 0.464 61 P HA -0.023 nan 4.420 nan 0.000 0.267 61 P C -0.964 176.362 177.300 0.043 0.000 1.201 61 P CA 0.292 63.423 63.100 0.051 0.000 0.775 61 P CB 0.456 32.182 31.700 0.045 0.000 0.854 62 M N 3.845 123.461 119.600 0.028 0.000 2.126 62 M HA 0.208 4.688 4.480 0.000 0.000 0.217 62 M C -1.759 174.535 176.300 -0.009 0.000 0.873 62 M CA -1.464 53.841 55.300 0.008 0.000 0.707 62 M CB 2.201 34.795 32.600 -0.010 0.000 1.515 62 M HN 0.231 nan 8.290 nan 0.000 0.369 63 P HA -0.155 nan 4.420 nan 0.000 0.222 63 P C 1.306 178.607 177.300 0.002 0.000 1.147 63 P CA 0.882 63.986 63.100 0.008 0.000 0.790 63 P CB 0.329 32.039 31.700 0.015 0.000 0.780 64 L N -0.585 120.641 121.223 0.004 0.000 2.191 64 L HA -0.065 4.275 4.340 0.000 0.000 0.212 64 L C 2.038 178.905 176.870 -0.005 0.000 1.103 64 L CA 1.607 56.451 54.840 0.007 0.000 0.769 64 L CB -0.958 41.114 42.059 0.022 0.000 0.908 64 L HN -0.124 nan 8.230 nan 0.000 0.438 65 L N -0.275 120.928 121.223 -0.034 0.000 2.611 65 L HA 0.286 4.626 4.340 0.000 0.000 0.229 65 L C 1.057 177.897 176.870 -0.051 0.000 1.137 65 L CA -0.185 54.617 54.840 -0.064 0.000 0.901 65 L CB -0.792 41.141 42.059 -0.210 0.000 1.098 65 L HN 0.198 nan 8.230 nan 0.000 0.456 66 A N 0.761 123.567 122.820 -0.022 0.000 2.565 66 A HA 0.020 4.340 4.320 0.000 0.000 0.237 66 A C 0.992 178.580 177.584 0.007 0.000 1.053 66 A CA 0.132 52.171 52.037 0.002 0.000 0.755 66 A CB -0.121 18.886 19.000 0.012 0.000 0.980 66 A HN 0.654 nan 8.150 nan 0.000 0.506 67 N N 0.094 118.812 118.700 0.030 0.000 2.708 67 N HA -0.141 4.599 4.740 0.000 0.000 0.251 67 N C -0.327 175.185 175.510 0.003 0.000 1.123 67 N CA 1.693 54.760 53.050 0.028 0.000 0.739 67 N CB -1.673 36.823 38.487 0.015 0.000 1.113 67 N HN 0.720 nan 8.380 nan 0.000 0.561 68 T N 2.011 116.566 114.554 0.003 0.000 2.795 68 T HA 0.429 4.779 4.350 0.000 0.000 0.282 68 T C -2.213 172.476 174.700 -0.018 0.000 0.980 68 T CA -1.046 61.016 62.100 -0.064 0.000 1.012 68 T CB 2.734 71.539 68.868 -0.105 0.000 0.936 68 T HN 0.009 nan 8.240 nan 0.000 0.457 69 P HA 0.619 nan 4.420 nan 0.000 0.286 69 P C -1.306 175.845 177.300 -0.248 0.000 1.261 69 P CA -0.615 62.434 63.100 -0.085 0.000 0.821 69 P CB 0.894 32.505 31.700 -0.150 0.000 1.013 70 F N 0.583 120.466 119.950 -0.111 0.000 2.626 70 F HA 0.532 5.059 4.527 0.000 0.000 0.311 70 F C 0.121 175.858 175.800 -0.106 0.000 1.088 70 F CA -1.005 56.934 58.000 -0.102 0.000 0.949 70 F CB 1.777 40.758 39.000 -0.033 0.000 1.322 70 F HN 0.140 nan 8.300 nan 0.000 0.461 71 I N 3.233 123.867 120.570 0.108 0.000 2.441 71 I HA 0.792 4.962 4.170 0.000 0.000 0.295 71 I C -1.362 174.824 176.117 0.116 0.000 0.994 71 I CA -0.799 60.558 61.300 0.094 0.000 1.144 71 I CB 1.239 39.285 38.000 0.077 0.000 1.314 71 I HN 0.493 nan 8.210 nan 0.000 0.445 72 V N 2.462 122.421 119.914 0.075 0.000 3.049 72 V HA 0.653 4.773 4.120 0.000 0.000 0.309 72 V C -0.222 175.880 176.094 0.013 0.000 1.148 72 V CA -0.429 61.881 62.300 0.016 0.000 0.990 72 V CB 1.455 33.227 31.823 -0.085 0.000 1.039 72 V HN 0.804 nan 8.190 nan 0.000 0.430 73 T N 0.789 115.346 114.554 0.004 0.000 2.897 73 T HA 0.647 4.997 4.350 0.000 0.000 0.294 73 T C 0.646 175.359 174.700 0.021 0.000 1.004 73 T CA 0.251 62.374 62.100 0.038 0.000 1.106 73 T CB 0.859 69.795 68.868 0.113 0.000 0.949 73 T HN 1.720 nan 8.240 nan 0.000 0.520 74 G N 1.874 110.690 108.800 0.027 0.000 2.569 74 G HA2 0.439 4.399 3.960 0.000 0.000 0.249 74 G HA3 0.439 4.399 3.960 0.000 0.000 0.249 74 G C 0.227 175.149 174.900 0.037 0.000 1.216 74 G CA -0.726 44.371 45.100 -0.005 0.000 0.845 74 G HN 1.107 nan 8.290 nan 0.000 0.568 75 S N -0.294 115.413 115.700 0.013 0.000 2.572 75 S HA 0.453 4.924 4.470 0.000 0.000 0.279 75 S C 1.445 176.092 174.600 0.078 0.000 1.341 75 S CA 0.308 58.536 58.200 0.047 0.000 1.043 75 S CB 1.241 64.455 63.200 0.024 0.000 0.887 75 S HN 2.287 nan 8.310 nan 0.000 0.516 76 G N 0.951 109.826 108.800 0.126 0.000 2.184 76 G HA2 -0.226 3.734 3.960 0.000 0.000 0.264 76 G HA3 -0.226 3.734 3.960 0.000 0.000 0.264 76 G C -0.028 175.022 174.900 0.250 0.000 0.975 76 G CA 0.255 45.456 45.100 0.169 0.000 0.642 76 G HN 0.699 nan 8.290 nan 0.000 0.536 77 K N -0.108 120.442 120.400 0.251 0.000 2.098 77 K HA 0.627 4.947 4.320 0.000 0.000 0.261 77 K C -0.448 176.456 176.600 0.507 0.000 0.987 77 K CA -0.784 55.695 56.287 0.320 0.000 0.916 77 K CB 0.889 33.525 32.500 0.227 0.000 1.039 77 K HN 0.002 nan 8.250 nan 0.000 0.455 78 F N 1.734 121.762 119.950 0.129 0.000 2.410 78 F HA 0.179 4.706 4.527 0.000 0.000 0.349 78 F C 1.426 177.347 175.800 0.202 0.000 1.117 78 F CA -1.390 56.668 58.000 0.097 0.000 1.104 78 F CB 0.136 39.113 39.000 -0.039 0.000 1.122 78 F HN 0.400 nan 8.300 nan 0.000 0.483 79 F N 1.630 121.637 119.950 0.095 0.000 2.147 79 F HA -0.218 4.309 4.527 0.000 0.000 0.301 79 F C 2.515 178.292 175.800 -0.039 0.000 1.084 79 F CA 1.324 59.371 58.000 0.077 0.000 1.268 79 F CB -0.507 38.587 39.000 0.156 0.000 1.009 79 F HN 0.467 nan 8.300 nan 0.000 0.486 80 R N 0.653 121.087 120.500 -0.109 0.000 2.159 80 R HA -0.159 4.182 4.340 0.000 0.000 0.237 80 R C 1.341 177.464 176.300 -0.294 0.000 1.131 80 R CA 1.298 57.002 56.100 -0.659 0.000 0.982 80 R CB -0.453 28.919 30.300 -1.547 0.000 0.868 80 R HN 0.246 nan 8.270 nan 0.000 0.453 81 N N -0.230 118.414 118.700 -0.093 0.000 2.373 81 N HA -0.021 4.719 4.740 0.000 0.000 0.181 81 N C 1.626 177.120 175.510 -0.027 0.000 1.082 81 N CA 0.288 53.292 53.050 -0.075 0.000 0.885 81 N CB 0.203 38.657 38.487 -0.056 0.000 0.977 81 N HN -0.041 nan 8.380 nan 0.000 0.462 82 V N 2.406 122.325 119.914 0.007 0.000 2.324 82 V HA -0.284 3.836 4.120 0.000 0.000 0.250 82 V C 2.495 178.586 176.094 -0.005 0.000 1.060 82 V CA 1.953 64.260 62.300 0.011 0.000 1.042 82 V CB -0.662 31.145 31.823 -0.028 0.000 0.650 82 V HN 0.520 nan 8.190 nan 0.000 0.450 83 Q N -0.168 119.619 119.800 -0.020 0.000 2.291 83 Q HA -0.116 4.224 4.340 0.000 0.000 0.205 83 Q C 2.024 178.011 176.000 -0.020 0.000 0.970 83 Q CA 1.598 57.391 55.803 -0.017 0.000 0.876 83 Q CB -0.345 28.386 28.738 -0.011 0.000 0.935 83 Q HN 0.577 nan 8.270 nan 0.000 0.455 84 L N -0.025 121.176 121.223 -0.036 0.000 2.270 84 L HA 0.119 4.459 4.340 0.000 0.000 0.210 84 L C 0.621 177.464 176.870 -0.045 0.000 1.104 84 L CA 0.470 55.279 54.840 -0.051 0.000 0.804 84 L CB 0.324 42.333 42.059 -0.084 0.000 0.937 84 L HN 0.169 nan 8.230 nan 0.000 0.450 85 D N -1.571 118.814 120.400 -0.023 0.000 2.934 85 D HA 0.144 4.784 4.640 0.000 0.000 0.249 85 D C -2.062 174.280 176.300 0.069 0.000 1.293 85 D CA -1.250 52.753 54.000 0.005 0.000 0.812 85 D CB 0.995 41.767 40.800 -0.048 0.000 1.439 85 D HN -0.207 nan 8.370 nan 0.000 0.555 86 P HA -0.145 nan 4.420 nan 0.000 0.216 86 P C 1.240 178.629 177.300 0.148 0.000 1.154 86 P CA 1.650 64.823 63.100 0.120 0.000 0.865 86 P CB 0.370 32.154 31.700 0.140 0.000 0.789 87 A N -1.849 121.028 122.820 0.095 0.000 1.969 87 A HA -0.155 4.165 4.320 0.000 0.000 0.218 87 A C 2.080 179.534 177.584 -0.218 0.000 1.169 87 A CA 1.052 52.931 52.037 -0.263 0.000 0.635 87 A CB -1.742 17.026 19.000 -0.385 0.000 0.810 87 A HN 0.158 nan 8.150 nan 0.000 0.445 88 F N 0.981 120.828 119.950 -0.171 0.000 2.186 88 F HA -0.101 4.426 4.527 0.000 0.000 0.299 88 F C 1.958 177.700 175.800 -0.096 0.000 1.090 88 F CA 1.815 59.733 58.000 -0.137 0.000 1.307 88 F CB 0.073 39.013 39.000 -0.101 0.000 1.019 88 F HN 0.236 nan 8.300 nan 0.000 0.489 89 N N -0.010 118.786 118.700 0.160 0.000 2.356 89 N HA 0.148 4.888 4.740 0.000 0.000 0.178 89 N C -0.031 175.509 175.510 0.051 0.000 1.075 89 N CA 0.305 53.428 53.050 0.121 0.000 0.889 89 N CB 0.803 39.394 38.487 0.174 0.000 0.999 89 N HN 0.228 nan 8.380 nan 0.000 0.464 90 L N -0.281 120.975 121.223 0.056 0.000 2.322 90 L HA 0.685 5.025 4.340 0.000 0.000 0.269 90 L C 0.326 177.263 176.870 0.112 0.000 1.012 90 L CA -1.012 53.894 54.840 0.109 0.000 0.815 90 L CB 2.099 44.288 42.059 0.216 0.000 1.295 90 L HN -0.149 nan 8.230 nan 0.000 0.438 91 G N 1.214 110.102 108.800 0.146 0.000 2.662 91 G HA2 0.699 4.659 3.960 0.000 0.000 0.302 91 G HA3 0.699 4.659 3.960 0.000 0.000 0.302 91 G C -1.269 173.755 174.900 0.207 0.000 1.389 91 G CA -0.438 44.754 45.100 0.153 0.000 0.998 91 G HN 0.390 nan 8.290 nan 0.000 0.502 92 I N 1.994 122.726 120.570 0.271 0.000 2.321 92 I HA 0.460 4.630 4.170 0.000 0.000 0.291 92 I C 0.349 176.484 176.117 0.030 0.000 0.998 92 I CA -0.911 60.454 61.300 0.109 0.000 1.227 92 I CB 1.632 39.651 38.000 0.032 0.000 1.368 92 I HN 0.382 nan 8.210 nan 0.000 0.466 93 V N 3.110 123.057 119.914 0.056 0.000 3.046 93 V HA 0.688 4.808 4.120 0.000 0.000 0.316 93 V C -0.754 175.427 176.094 0.146 0.000 1.104 93 V CA -0.845 61.524 62.300 0.115 0.000 1.006 93 V CB 2.086 33.988 31.823 0.132 0.000 1.058 93 V HN 0.777 nan 8.190 nan 0.000 0.440 94 K N 1.822 122.346 120.400 0.206 0.000 2.565 94 K HA 0.645 4.965 4.320 0.000 0.000 0.249 94 K C -1.478 175.285 176.600 0.271 0.000 0.958 94 K CA -0.617 55.785 56.287 0.192 0.000 0.806 94 K CB 2.316 34.873 32.500 0.094 0.000 1.194 94 K HN 0.758 nan 8.250 nan 0.000 0.434 95 V N 4.106 124.146 119.914 0.210 0.000 2.637 95 V HA -0.034 4.087 4.120 0.000 0.000 0.296 95 V C 0.557 176.762 176.094 0.185 0.000 1.046 95 V CA -0.166 62.233 62.300 0.164 0.000 1.066 95 V CB 0.723 32.523 31.823 -0.039 0.000 0.968 95 V HN 0.931 nan 8.190 nan 0.000 0.483 96 D N 3.442 123.984 120.400 0.237 0.000 2.380 96 D HA 0.033 4.673 4.640 0.000 0.000 0.254 96 D C 1.407 177.786 176.300 0.131 0.000 1.288 96 D CA 0.211 54.355 54.000 0.240 0.000 1.008 96 D CB 0.371 41.370 40.800 0.332 0.000 1.099 96 D HN 0.482 nan 8.370 nan 0.000 0.537 97 S N -0.889 114.874 115.700 0.104 0.000 2.419 97 S HA -0.214 4.256 4.470 0.000 0.000 0.233 97 S C 0.644 175.273 174.600 0.049 0.000 1.016 97 S CA 1.249 59.485 58.200 0.060 0.000 0.974 97 S CB -0.674 62.552 63.200 0.044 0.000 0.786 97 S HN 0.672 nan 8.310 nan 0.000 0.492 98 D N -0.286 120.149 120.400 0.059 0.000 2.462 98 D HA 0.429 5.069 4.640 0.000 0.000 0.221 98 D C 1.081 177.410 176.300 0.050 0.000 1.173 98 D CA 0.154 54.182 54.000 0.047 0.000 0.831 98 D CB -0.321 40.504 40.800 0.040 0.000 1.001 98 D HN 0.412 nan 8.370 nan 0.000 0.499 99 G N 0.319 109.154 108.800 0.057 0.000 2.225 99 G HA2 -0.280 3.680 3.960 0.000 0.000 0.267 99 G HA3 -0.280 3.680 3.960 0.000 0.000 0.267 99 G C 1.015 175.955 174.900 0.067 0.000 1.024 99 G CA 0.287 45.412 45.100 0.041 0.000 0.784 99 G HN 0.685 nan 8.290 nan 0.000 0.507 100 A N -1.081 121.803 122.820 0.106 0.000 2.218 100 A HA 0.669 4.989 4.320 0.000 0.000 0.209 100 A C 1.525 179.178 177.584 0.116 0.000 1.168 100 A CA 1.472 53.579 52.037 0.116 0.000 0.804 100 A CB 0.225 19.304 19.000 0.132 0.000 0.834 100 A HN 2.190 nan 8.150 nan 0.000 0.482 101 G N -1.871 106.997 108.800 0.114 0.000 2.441 101 G HA2 0.484 4.444 3.960 0.000 0.000 0.294 101 G HA3 0.484 4.444 3.960 0.000 0.000 0.294 101 G C -1.262 173.618 174.900 -0.033 0.000 1.393 101 G CA -0.156 44.835 45.100 -0.182 0.000 0.796 101 G HN 0.765 nan 8.290 nan 0.000 0.494 102 Y N -1.344 118.765 120.300 -0.319 0.000 2.545 102 Y HA 0.850 5.400 4.550 0.000 0.000 0.348 102 Y C -0.657 175.125 175.900 -0.196 0.000 1.002 102 Y CA -1.499 56.553 58.100 -0.080 0.000 1.039 102 Y CB 1.251 39.756 38.460 0.075 0.000 1.271 102 Y HN 0.634 nan 8.280 nan 0.000 0.467 103 H N 1.998 121.195 119.070 0.211 0.000 2.472 103 H HA 0.557 5.113 4.556 0.000 0.000 0.338 103 H C -0.692 174.709 175.328 0.121 0.000 1.133 103 H CA -0.842 55.289 56.048 0.139 0.000 1.216 103 H CB 1.760 31.607 29.762 0.141 0.000 1.497 103 H HN 0.684 nan 8.280 nan 0.000 0.500 104 I N 4.400 125.062 120.570 0.154 0.000 2.287 104 I HA 0.022 4.192 4.170 0.000 0.000 0.290 104 I C 0.640 176.688 176.117 -0.115 0.000 1.069 104 I CA 0.058 61.381 61.300 0.039 0.000 1.237 104 I CB 0.672 38.673 38.000 0.002 0.000 1.418 104 I HN 0.558 nan 8.210 nan 0.000 0.481 105 L N 5.320 126.472 121.223 -0.118 0.000 2.270 105 L HA 0.119 4.459 4.340 0.000 0.000 0.210 105 L C 0.204 177.053 176.870 -0.034 0.000 1.104 105 L CA 0.639 55.355 54.840 -0.207 0.000 0.804 105 L CB -0.029 41.684 42.059 -0.576 0.000 0.937 105 L HN 0.597 nan 8.230 nan 0.000 0.450 106 W N -0.611 120.578 121.300 -0.184 0.000 3.363 106 W HA 0.489 5.149 4.660 0.000 0.000 0.306 106 W C -0.148 176.392 176.519 0.036 0.000 1.253 106 W CA 0.247 57.637 57.345 0.076 0.000 1.195 106 W CB 1.021 30.645 29.460 0.273 0.000 1.366 106 W HN 0.115 nan 8.180 nan 0.000 0.551 107 G N 2.948 111.367 108.800 -0.635 0.000 2.757 107 G HA2 0.278 4.238 3.960 0.000 0.000 0.638 107 G HA3 0.278 4.238 3.960 0.000 0.000 0.638 107 G C -0.880 173.811 174.900 -0.349 0.000 1.344 107 G CA -0.494 44.151 45.100 -0.758 0.000 0.855 107 G HN 1.828 nan 8.290 nan 0.000 0.537 108 L N -2.296 118.723 121.223 -0.341 0.000 1.535 108 L HA -0.015 4.325 4.340 0.000 0.000 0.352 108 L C 1.406 178.064 176.870 -0.354 0.000 1.047 108 L CA 2.011 56.661 54.840 -0.317 0.000 1.223 108 L CB -1.688 40.255 42.059 -0.193 0.000 0.517 108 L HN 2.452 nan 8.230 nan 0.000 0.233 109 T N -1.725 112.606 114.554 -0.371 0.000 2.919 109 T HA 0.642 4.992 4.350 0.000 0.000 0.282 109 T C 0.643 175.240 174.700 -0.173 0.000 1.020 109 T CA -0.069 61.826 62.100 -0.341 0.000 0.994 109 T CB 1.224 69.793 68.868 -0.499 0.000 1.180 109 T HN 0.742 nan 8.240 nan 0.000 0.566 110 N N -0.108 118.523 118.700 -0.114 0.000 2.313 110 N HA 0.017 4.757 4.740 0.000 0.000 0.207 110 N C 0.379 175.862 175.510 -0.045 0.000 1.141 110 N CA -0.512 52.504 53.050 -0.057 0.000 0.830 110 N CB -0.262 38.206 38.487 -0.033 0.000 1.008 110 N HN 0.827 nan 8.380 nan 0.000 0.481 111 E N 0.121 120.285 120.200 -0.059 0.000 2.376 111 E HA 0.326 4.676 4.350 0.000 0.000 0.254 111 E C -0.618 175.961 176.600 -0.034 0.000 1.213 111 E CA -0.799 55.577 56.400 -0.041 0.000 0.945 111 E CB 0.697 30.373 29.700 -0.041 0.000 1.057 111 E HN 0.102 nan 8.360 nan 0.000 0.479 112 A N 0.812 123.617 122.820 -0.026 0.000 2.404 112 A HA 0.377 4.697 4.320 0.000 0.000 0.273 112 A C 0.164 177.733 177.584 -0.025 0.000 1.144 112 A CA -0.294 51.727 52.037 -0.025 0.000 0.806 112 A CB -0.298 18.691 19.000 -0.019 0.000 1.080 112 A HN 0.835 nan 8.150 nan 0.000 0.509 113 V N 3.287 123.183 119.914 -0.030 0.000 6.244 113 V HA -0.145 3.975 4.120 0.000 0.000 0.295 113 V C -1.444 174.638 176.094 -0.021 0.000 0.550 113 V CA 0.631 62.918 62.300 -0.021 0.000 0.756 113 V CB -1.581 30.233 31.823 -0.015 0.000 0.665 113 V HN 0.950 nan 8.190 nan 0.000 0.592 114 P HA 0.014 nan 4.420 nan 0.000 0.236 114 P C 0.742 178.021 177.300 -0.035 0.000 1.177 114 P CA 1.683 64.758 63.100 -0.043 0.000 0.773 114 P CB 0.170 31.834 31.700 -0.061 0.000 0.878 115 T N -3.462 111.081 114.554 -0.019 0.000 3.630 115 T HA 0.246 4.596 4.350 0.000 0.000 0.238 115 T C 1.085 175.743 174.700 -0.069 0.000 1.195 115 T CA -0.051 62.011 62.100 -0.063 0.000 1.433 115 T CB -0.363 68.446 68.868 -0.098 0.000 0.940 115 T HN 0.007 nan 8.240 nan 0.000 0.641 116 S N 1.137 116.814 115.700 -0.039 0.000 2.400 116 S HA -0.144 4.326 4.470 0.000 0.000 0.232 116 S C 1.407 175.980 174.600 -0.046 0.000 1.025 116 S CA 0.740 58.925 58.200 -0.025 0.000 0.993 116 S CB -0.296 62.904 63.200 -0.001 0.000 0.808 116 S HN 0.495 nan 8.310 nan 0.000 0.478 117 E N 0.417 120.574 120.200 -0.071 0.000 2.465 117 E HA 0.254 4.604 4.350 0.000 0.000 0.191 117 E C 1.386 177.902 176.600 -0.140 0.000 1.053 117 E CA -0.109 56.269 56.400 -0.038 0.000 0.869 117 E CB 0.119 29.839 29.700 0.033 0.000 0.977 117 E HN 0.467 nan 8.360 nan 0.000 0.483 118 L N 1.474 122.502 121.223 -0.325 0.000 2.072 118 L HA 0.032 4.372 4.340 0.000 0.000 0.205 118 L C -1.019 175.407 176.870 -0.740 0.000 1.079 118 L CA 1.588 56.016 54.840 -0.687 0.000 0.752 118 L CB -0.982 40.489 42.059 -0.981 0.000 0.906 118 L HN -0.024 nan 8.230 nan 0.000 0.436 119 P HA -0.215 nan 4.420 nan 0.000 0.215 119 P C 1.568 178.879 177.300 0.018 0.000 1.157 119 P CA 2.177 65.224 63.100 -0.089 0.000 0.874 119 P CB -0.180 31.523 31.700 0.006 0.000 0.790 120 A N -1.127 121.715 122.820 0.037 0.000 1.933 120 A HA -0.258 4.062 4.320 0.000 0.000 0.218 120 A C 2.179 179.874 177.584 0.186 0.000 1.175 120 A CA 1.533 53.631 52.037 0.101 0.000 0.628 120 A CB -1.702 17.366 19.000 0.114 0.000 0.814 120 A HN 0.284 nan 8.150 nan 0.000 0.444 121 H N -2.015 117.086 119.070 0.051 0.000 2.357 121 H HA -0.056 4.500 4.556 0.000 0.000 0.301 121 H C 2.011 177.535 175.328 0.327 0.000 1.082 121 H CA 1.569 57.711 56.048 0.157 0.000 1.342 121 H CB -0.243 29.534 29.762 0.025 0.000 1.389 121 H HN 0.643 nan 8.280 nan 0.000 0.511 122 F N 0.953 121.019 119.950 0.193 0.000 2.095 122 F HA -0.247 4.280 4.527 0.000 0.000 0.298 122 F C 2.656 178.540 175.800 0.139 0.000 1.104 122 F CA 0.258 58.316 58.000 0.096 0.000 1.232 122 F CB -0.201 38.759 39.000 -0.068 0.000 0.987 122 F HN 0.060 nan 8.300 nan 0.000 0.475 123 L N -0.698 120.703 121.223 0.296 0.000 2.013 123 L HA -0.291 4.049 4.340 0.000 0.000 0.212 123 L C 2.530 179.490 176.870 0.150 0.000 1.073 123 L CA 1.362 56.306 54.840 0.173 0.000 0.753 123 L CB -0.687 41.434 42.059 0.105 0.000 0.890 123 L HN 0.058 nan 8.230 nan 0.000 0.432 124 S N -1.907 113.884 115.700 0.150 0.000 2.402 124 S HA -0.148 4.322 4.470 0.000 0.000 0.229 124 S C 1.851 176.515 174.600 0.106 0.000 1.021 124 S CA 0.562 58.828 58.200 0.110 0.000 0.974 124 S CB -0.303 62.984 63.200 0.145 0.000 0.800 124 S HN 0.436 nan 8.310 nan 0.000 0.484 125 H N 0.094 119.277 119.070 0.188 0.000 2.353 125 H HA -0.062 4.494 4.556 0.000 0.000 0.300 125 H C 2.456 177.876 175.328 0.152 0.000 1.090 125 H CA 1.406 57.578 56.048 0.207 0.000 1.327 125 H CB -0.526 29.439 29.762 0.338 0.000 1.383 125 H HN 0.409 nan 8.280 nan 0.000 0.508 126 C N 1.178 120.635 119.300 0.262 0.000 2.413 126 C HA -0.104 4.356 4.460 0.000 0.000 0.276 126 C C 2.667 177.723 174.990 0.109 0.000 1.236 126 C CA 0.759 59.870 59.018 0.154 0.000 1.735 126 C CB -0.432 27.379 27.740 0.119 0.000 2.031 126 C HN 0.580 nan 8.230 nan 0.000 0.474 127 E N 0.550 120.807 120.200 0.095 0.000 2.150 127 E HA -0.114 4.236 4.350 0.000 0.000 0.193 127 E C 2.340 178.975 176.600 0.060 0.000 0.985 127 E CA 0.872 57.310 56.400 0.064 0.000 0.814 127 E CB -0.403 29.327 29.700 0.049 0.000 0.752 127 E HN 0.556 nan 8.360 nan 0.000 0.466 128 R N 0.391 120.935 120.500 0.072 0.000 2.119 128 R HA 0.081 4.421 4.340 0.000 0.000 0.222 128 R C 2.491 178.834 176.300 0.072 0.000 1.088 128 R CA 0.318 56.455 56.100 0.061 0.000 0.984 128 R CB -0.634 29.694 30.300 0.045 0.000 0.884 128 R HN 0.259 nan 8.270 nan 0.000 0.447 129 I N 1.018 121.645 120.570 0.097 0.000 2.142 129 I HA -0.301 3.869 4.170 0.000 0.000 0.240 129 I C 2.151 178.302 176.117 0.057 0.000 1.078 129 I CA 1.545 62.895 61.300 0.085 0.000 1.343 129 I CB -0.199 37.859 38.000 0.097 0.000 1.046 129 I HN 0.093 nan 8.210 nan 0.000 0.405 130 K N 0.734 121.166 120.400 0.053 0.000 2.057 130 K HA -0.133 4.187 4.320 0.000 0.000 0.207 130 K C 2.149 178.767 176.600 0.031 0.000 1.049 130 K CA 1.548 57.857 56.287 0.038 0.000 0.931 130 K CB -0.290 32.231 32.500 0.035 0.000 0.714 130 K HN 0.325 nan 8.250 nan 0.000 0.440 131 A N 0.825 123.664 122.820 0.032 0.000 2.066 131 A HA -0.085 4.235 4.320 0.000 0.000 0.218 131 A C 1.852 179.451 177.584 0.024 0.000 1.157 131 A CA 1.700 53.751 52.037 0.023 0.000 0.670 131 A CB -0.355 18.656 19.000 0.018 0.000 0.804 131 A HN 0.433 nan 8.150 nan 0.000 0.453 132 T N -4.921 109.653 114.554 0.032 0.000 3.145 132 T HA 0.217 4.567 4.350 0.000 0.000 0.281 132 T C 0.290 175.008 174.700 0.030 0.000 1.003 132 T CA 0.388 62.508 62.100 0.032 0.000 0.901 132 T CB -0.845 68.046 68.868 0.039 0.000 1.112 132 T HN 0.570 nan 8.240 nan 0.000 0.535 133 N N 0.962 119.679 118.700 0.028 0.000 2.735 133 N HA -0.239 4.501 4.740 0.000 0.000 0.248 133 N C 0.999 176.524 175.510 0.026 0.000 1.083 133 N CA 0.471 53.535 53.050 0.024 0.000 0.703 133 N CB -1.377 37.121 38.487 0.019 0.000 1.005 133 N HN 1.059 nan 8.380 nan 0.000 0.550 134 G N -0.677 108.144 108.800 0.034 0.000 2.159 134 G HA2 -0.338 3.622 3.960 0.000 0.000 0.256 134 G HA3 -0.338 3.622 3.960 0.000 0.000 0.256 134 G C 0.777 175.700 174.900 0.037 0.000 0.977 134 G CA 0.781 45.902 45.100 0.036 0.000 0.652 134 G HN 0.559 nan 8.290 nan 0.000 0.531 135 K N -0.108 120.316 120.400 0.039 0.000 2.031 135 K HA 0.009 4.329 4.320 0.000 0.000 0.205 135 K C 0.524 177.157 176.600 0.056 0.000 1.049 135 K CA 0.967 57.278 56.287 0.040 0.000 0.939 135 K CB -0.102 32.420 32.500 0.036 0.000 0.717 135 K HN 0.360 nan 8.250 nan 0.000 0.438 136 D N 0.499 120.939 120.400 0.067 0.000 2.424 136 D HA 0.053 4.693 4.640 0.000 0.000 0.244 136 D C 0.618 176.995 176.300 0.129 0.000 1.134 136 D CA 0.492 54.543 54.000 0.085 0.000 0.881 136 D CB 0.911 41.753 40.800 0.070 0.000 1.191 136 D HN 0.041 nan 8.370 nan 0.000 0.445 137 R N 0.517 121.107 120.500 0.152 0.000 2.541 137 R HA 0.211 4.551 4.340 0.000 0.000 0.332 137 R C -0.633 175.864 176.300 0.328 0.000 0.951 137 R CA -0.120 56.107 56.100 0.212 0.000 1.136 137 R CB 1.058 31.435 30.300 0.129 0.000 1.449 137 R HN 0.148 nan 8.270 nan 0.000 0.531 138 V N 2.048 122.096 119.914 0.223 0.000 2.656 138 V HA 0.468 4.588 4.120 0.000 0.000 0.307 138 V C -0.597 175.500 176.094 0.004 0.000 1.051 138 V CA -0.816 61.605 62.300 0.201 0.000 0.893 138 V CB 2.756 34.666 31.823 0.145 0.000 0.999 138 V HN 0.024 nan 8.190 nan 0.000 0.426 139 I N 4.741 125.285 120.570 -0.043 0.000 2.466 139 I HA 0.536 4.706 4.170 0.000 0.000 0.289 139 I C -0.488 175.509 176.117 -0.200 0.000 1.026 139 I CA -0.369 60.743 61.300 -0.313 0.000 1.078 139 I CB 1.767 39.454 38.000 -0.523 0.000 1.249 139 I HN 0.702 nan 8.210 nan 0.000 0.429 140 M N 6.905 126.296 119.600 -0.350 0.000 2.259 140 M HA 0.399 4.879 4.480 0.000 0.000 0.304 140 M C -1.733 174.355 176.300 -0.352 0.000 1.019 140 M CA -0.521 54.678 55.300 -0.168 0.000 0.922 140 M CB 1.927 34.513 32.600 -0.024 0.000 1.600 140 M HN 0.644 nan 8.290 nan 0.000 0.433 141 H N 4.996 123.901 119.070 -0.275 0.000 2.466 141 H HA 0.745 5.301 4.556 0.000 0.000 0.338 141 H C -1.323 173.954 175.328 -0.085 0.000 1.091 141 H CA -0.484 55.397 56.048 -0.278 0.000 1.207 141 H CB 1.203 30.884 29.762 -0.134 0.000 1.466 141 H HN 0.946 nan 8.280 nan 0.000 0.493 142 C N 3.095 122.009 119.300 -0.643 0.000 3.291 142 C HA 0.459 4.919 4.460 0.000 0.000 0.316 142 C C -0.602 174.184 174.990 -0.340 0.000 1.391 142 C CA -0.946 57.770 59.018 -0.504 0.000 1.394 142 C CB 1.141 28.802 27.740 -0.131 0.000 1.744 142 C HN 1.024 nan 8.230 nan 0.000 0.461 143 H N 1.098 120.008 119.070 -0.267 0.000 2.565 143 H HA 0.510 5.066 4.556 0.000 0.000 0.231 143 H C 0.700 175.944 175.328 -0.140 0.000 1.692 143 H CA -0.044 55.929 56.048 -0.126 0.000 1.269 143 H CB 0.434 30.199 29.762 0.004 0.000 1.615 143 H HN 0.936 nan 8.280 nan 0.000 0.554 144 A N 1.974 124.624 122.820 -0.282 0.000 2.505 144 A HA -0.003 4.317 4.320 0.000 0.000 0.271 144 A C 1.532 178.990 177.584 -0.211 0.000 1.112 144 A CA -0.193 51.464 52.037 -0.633 0.000 0.781 144 A CB -0.048 18.393 19.000 -0.931 0.000 1.059 144 A HN 0.658 nan 8.150 nan 0.000 0.508 145 T N 2.559 117.109 114.554 -0.007 0.000 2.607 145 T HA -0.189 4.161 4.350 0.000 0.000 0.267 145 T C 1.732 176.476 174.700 0.073 0.000 1.049 145 T CA 2.005 64.159 62.100 0.089 0.000 1.162 145 T CB -0.286 68.673 68.868 0.151 0.000 0.863 145 T HN 0.770 nan 8.240 nan 0.000 0.424 146 N N 0.788 119.520 118.700 0.054 0.000 2.270 146 N HA 0.018 4.758 4.740 0.000 0.000 0.181 146 N C 1.698 177.254 175.510 0.077 0.000 1.016 146 N CA 0.529 53.617 53.050 0.064 0.000 0.870 146 N CB -0.232 38.283 38.487 0.047 0.000 0.979 146 N HN 0.152 nan 8.380 nan 0.000 0.431 147 L N 1.733 122.971 121.223 0.025 0.000 2.093 147 L HA 0.022 4.362 4.340 0.000 0.000 0.208 147 L C 2.184 179.125 176.870 0.119 0.000 1.085 147 L CA 0.944 55.822 54.840 0.063 0.000 0.755 147 L CB -0.950 41.058 42.059 -0.085 0.000 0.904 147 L HN 0.092 nan 8.230 nan 0.000 0.435 148 I N -0.618 120.009 120.570 0.095 0.000 2.163 148 I HA -0.323 3.847 4.170 0.000 0.000 0.243 148 I C 2.568 178.901 176.117 0.361 0.000 1.085 148 I CA 1.316 62.731 61.300 0.191 0.000 1.347 148 I CB -0.558 37.565 38.000 0.205 0.000 1.044 148 I HN 0.206 nan 8.210 nan 0.000 0.408 149 A N 0.764 123.769 122.820 0.309 0.000 1.978 149 A HA -0.149 4.171 4.320 0.000 0.000 0.220 149 A C 2.305 180.132 177.584 0.405 0.000 1.170 149 A CA 1.382 53.630 52.037 0.352 0.000 0.636 149 A CB -0.786 18.320 19.000 0.176 0.000 0.810 149 A HN 0.420 nan 8.150 nan 0.000 0.448 150 L N 0.033 121.445 121.223 0.316 0.000 2.217 150 L HA -0.112 4.228 4.340 0.000 0.000 0.211 150 L C 2.775 179.853 176.870 0.347 0.000 1.107 150 L CA 1.568 56.578 54.840 0.284 0.000 0.783 150 L CB -0.711 41.475 42.059 0.212 0.000 0.919 150 L HN 0.666 nan 8.230 nan 0.000 0.442 151 T N -4.001 110.771 114.554 0.363 0.000 3.098 151 T HA -0.180 4.170 4.350 0.000 0.000 0.266 151 T C 1.300 176.092 174.700 0.153 0.000 1.145 151 T CA 0.852 63.069 62.100 0.195 0.000 1.092 151 T CB -0.393 68.380 68.868 -0.158 0.000 0.908 151 T HN 0.299 nan 8.240 nan 0.000 0.526 152 Y N 0.930 121.433 120.300 0.338 0.000 2.500 152 Y HA 0.357 4.907 4.550 0.000 0.000 0.270 152 Y C 2.338 178.338 175.900 0.168 0.000 1.134 152 Y CA -0.040 58.240 58.100 0.301 0.000 1.293 152 Y CB 0.431 39.007 38.460 0.194 0.000 1.063 152 Y HN 0.342 nan 8.280 nan 0.000 0.534 153 V N -4.252 115.815 119.914 0.255 0.000 3.480 153 V HA 0.325 4.445 4.120 0.000 0.000 0.263 153 V C 0.225 176.330 176.094 0.017 0.000 1.442 153 V CA -0.194 62.176 62.300 0.116 0.000 1.053 153 V CB -0.036 31.841 31.823 0.091 0.000 0.846 153 V HN -0.017 nan 8.190 nan 0.000 0.440 154 L N 1.527 122.761 121.223 0.019 0.000 2.360 154 L HA 0.521 4.861 4.340 0.000 0.000 0.271 154 L C 0.366 177.250 176.870 0.024 0.000 1.057 154 L CA -0.390 54.399 54.840 -0.084 0.000 0.803 154 L CB 1.634 43.486 42.059 -0.346 0.000 1.207 154 L HN 0.235 nan 8.230 nan 0.000 0.445 155 E N 1.485 121.684 120.200 -0.001 0.000 2.417 155 E HA -0.046 4.304 4.350 0.000 0.000 0.261 155 E C -0.329 176.347 176.600 0.127 0.000 1.000 155 E CA 0.033 56.461 56.400 0.047 0.000 0.919 155 E CB 0.317 30.026 29.700 0.014 0.000 0.955 155 E HN 0.472 nan 8.360 nan 0.000 0.455 156 N N 4.358 123.121 118.700 0.106 0.000 3.178 156 N HA 0.014 4.754 4.740 0.000 0.000 0.300 156 N C -1.251 174.278 175.510 0.032 0.000 1.242 156 N CA -0.069 53.033 53.050 0.086 0.000 1.192 156 N CB 0.250 38.730 38.487 -0.012 0.000 1.463 156 N HN 0.359 nan 8.380 nan 0.000 0.539 157 D N -1.140 119.304 120.400 0.074 0.000 2.787 157 D HA 0.203 4.843 4.640 0.000 0.000 0.246 157 D C 0.866 177.176 176.300 0.017 0.000 1.150 157 D CA -0.611 53.403 54.000 0.024 0.000 0.864 157 D CB 1.355 42.169 40.800 0.023 0.000 1.481 157 D HN -0.078 nan 8.370 nan 0.000 0.509 158 T N 1.869 116.396 114.554 -0.045 0.000 2.699 158 T HA -0.177 4.173 4.350 0.000 0.000 0.268 158 T C 1.727 176.388 174.700 -0.063 0.000 1.036 158 T CA 1.724 63.770 62.100 -0.089 0.000 1.147 158 T CB -0.174 68.631 68.868 -0.105 0.000 0.862 158 T HN 0.545 nan 8.240 nan 0.000 0.446 159 A N 0.688 123.484 122.820 -0.041 0.000 1.872 159 A HA 0.036 4.356 4.320 0.000 0.000 0.214 159 A C 2.603 180.138 177.584 -0.081 0.000 1.187 159 A CA 1.076 53.072 52.037 -0.068 0.000 0.614 159 A CB -0.930 18.053 19.000 -0.028 0.000 0.826 159 A HN 0.329 nan 8.150 nan 0.000 0.442 160 V N -1.329 118.569 119.914 -0.028 0.000 2.295 160 V HA -0.239 3.881 4.120 0.000 0.000 0.246 160 V C 2.294 178.365 176.094 -0.038 0.000 1.049 160 V CA 2.237 64.518 62.300 -0.032 0.000 1.024 160 V CB -0.845 30.969 31.823 -0.015 0.000 0.648 160 V HN 0.560 nan 8.190 nan 0.000 0.447 161 F N 0.930 120.811 119.950 -0.116 0.000 2.113 161 F HA -0.160 4.367 4.527 0.000 0.000 0.297 161 F C 2.576 178.273 175.800 -0.171 0.000 1.103 161 F CA 2.098 60.032 58.000 -0.111 0.000 1.248 161 F CB -0.683 38.245 39.000 -0.121 0.000 0.999 161 F HN 0.097 nan 8.300 nan 0.000 0.475 162 T N -0.099 114.435 114.554 -0.033 0.000 2.665 162 T HA -0.296 4.054 4.350 0.000 0.000 0.268 162 T C 2.010 176.347 174.700 -0.604 0.000 1.035 162 T CA 1.828 63.708 62.100 -0.367 0.000 1.151 162 T CB -0.341 68.178 68.868 -0.583 0.000 0.862 162 T HN 0.012 nan 8.240 nan 0.000 0.438 163 R N 1.209 121.440 120.500 -0.448 0.000 2.091 163 R HA -0.052 4.288 4.340 0.000 0.000 0.238 163 R C 2.465 178.739 176.300 -0.043 0.000 1.136 163 R CA 1.503 57.464 56.100 -0.232 0.000 0.959 163 R CB -0.730 29.512 30.300 -0.097 0.000 0.856 163 R HN 0.301 nan 8.270 nan 0.000 0.437 164 Q N 0.256 120.022 119.800 -0.056 0.000 2.050 164 Q HA -0.089 4.251 4.340 0.000 0.000 0.202 164 Q C 2.283 178.308 176.000 0.041 0.000 0.980 164 Q CA 1.595 57.399 55.803 0.001 0.000 0.840 164 Q CB -0.334 28.376 28.738 -0.046 0.000 0.898 164 Q HN 0.402 nan 8.270 nan 0.000 0.424 165 L N -1.083 120.171 121.223 0.052 0.000 2.046 165 L HA -0.195 4.145 4.340 0.000 0.000 0.208 165 L C 2.345 179.375 176.870 0.266 0.000 1.077 165 L CA 0.998 55.951 54.840 0.187 0.000 0.747 165 L CB -0.589 41.671 42.059 0.335 0.000 0.896 165 L HN 0.287 nan 8.230 nan 0.000 0.432 166 W N 0.928 122.254 121.300 0.045 0.000 2.338 166 W HA -0.169 4.491 4.660 0.000 0.000 0.304 166 W C 2.544 179.034 176.519 -0.050 0.000 1.212 166 W CA 0.911 58.207 57.345 -0.081 0.000 1.264 166 W CB -0.824 28.586 29.460 -0.083 0.000 1.142 166 W HN 0.282 nan 8.180 nan 0.000 0.512 167 E N -1.068 119.272 120.200 0.234 0.000 2.150 167 E HA -0.083 4.267 4.350 0.000 0.000 0.193 167 E C 2.413 179.059 176.600 0.077 0.000 0.985 167 E CA 1.095 57.574 56.400 0.131 0.000 0.814 167 E CB -0.654 29.113 29.700 0.111 0.000 0.752 167 E HN 0.230 nan 8.360 nan 0.000 0.466 168 G N 0.174 109.017 108.800 0.072 0.000 2.509 168 G HA2 -0.099 3.861 3.960 0.000 0.000 0.218 168 G HA3 -0.099 3.861 3.960 0.000 0.000 0.218 168 G C 0.448 175.367 174.900 0.033 0.000 1.124 168 G CA 0.270 45.387 45.100 0.029 0.000 0.776 168 G HN 0.043 nan 8.290 nan 0.000 0.547 169 S N -1.863 113.866 115.700 0.048 0.000 2.562 169 S HA 0.324 4.794 4.470 0.000 0.000 0.274 169 S C 0.776 175.369 174.600 -0.011 0.000 1.160 169 S CA -0.543 57.671 58.200 0.023 0.000 0.933 169 S CB 1.636 64.860 63.200 0.040 0.000 1.100 169 S HN 0.060 nan 8.310 nan 0.000 0.468 170 T N 2.234 116.768 114.554 -0.034 0.000 2.685 170 T HA -0.164 4.186 4.350 0.000 0.000 0.268 170 T C 1.288 175.891 174.700 -0.162 0.000 1.034 170 T CA 1.697 63.750 62.100 -0.080 0.000 1.149 170 T CB -0.173 68.657 68.868 -0.063 0.000 0.860 170 T HN 0.644 nan 8.240 nan 0.000 0.449 171 E N -0.324 119.783 120.200 -0.155 0.000 2.481 171 E HA 0.027 4.377 4.350 0.000 0.000 0.195 171 E C 2.149 178.580 176.600 -0.282 0.000 1.047 171 E CA -0.070 56.185 56.400 -0.242 0.000 0.867 171 E CB -0.185 29.400 29.700 -0.192 0.000 0.858 171 E HN 0.471 nan 8.360 nan 0.000 0.513 172 C N 0.580 119.727 119.300 -0.255 0.000 2.429 172 C HA -0.140 4.320 4.460 0.000 0.000 0.277 172 C C 2.563 177.051 174.990 -0.836 0.000 1.262 172 C CA 0.525 59.267 59.018 -0.460 0.000 1.733 172 C CB -0.803 26.782 27.740 -0.258 0.000 2.010 172 C HN 0.522 nan 8.230 nan 0.000 0.483 173 L N 0.576 121.329 121.223 -0.785 0.000 2.079 173 L HA -0.143 4.197 4.340 0.000 0.000 0.210 173 L C 2.349 178.806 176.870 -0.688 0.000 1.081 173 L CA 1.747 55.869 54.840 -1.196 0.000 0.752 173 L CB -0.206 41.063 42.059 -1.317 0.000 0.896 173 L HN 0.208 nan 8.230 nan 0.000 0.433 174 V N -1.232 118.367 119.914 -0.526 0.000 2.548 174 V HA -0.181 3.939 4.120 0.000 0.000 0.249 174 V C 2.345 178.306 176.094 -0.223 0.000 1.055 174 V CA 1.336 63.410 62.300 -0.377 0.000 1.065 174 V CB 0.130 31.622 31.823 -0.552 0.000 0.681 174 V HN 0.318 nan 8.190 nan 0.000 0.462 175 V N 0.051 119.836 119.914 -0.215 0.000 2.379 175 V HA -0.078 4.042 4.120 0.000 0.000 0.245 175 V C 1.100 177.307 176.094 0.189 0.000 1.044 175 V CA 1.593 63.904 62.300 0.018 0.000 1.036 175 V CB -0.543 31.364 31.823 0.140 0.000 0.664 175 V HN 0.705 nan 8.190 nan 0.000 0.453 176 F N -0.825 119.182 119.950 0.096 0.000 2.622 176 F HA 0.552 5.079 4.527 0.000 0.000 0.338 176 F C -1.922 174.062 175.800 0.306 0.000 1.334 176 F CA -3.013 55.096 58.000 0.181 0.000 1.179 176 F CB -0.026 39.087 39.000 0.188 0.000 1.471 176 F HN -0.043 nan 8.300 nan 0.000 0.576 177 P HA -0.132 nan 4.420 nan 0.000 0.221 177 P C 0.433 177.957 177.300 0.374 0.000 1.150 177 P CA 1.274 64.456 63.100 0.137 0.000 0.800 177 P CB 0.413 32.111 31.700 -0.003 0.000 0.787 178 D N -0.229 120.367 120.400 0.326 0.000 2.349 178 D HA 0.136 4.776 4.640 0.000 0.000 0.224 178 D C 1.407 177.960 176.300 0.422 0.000 1.029 178 D CA 0.937 55.104 54.000 0.279 0.000 0.879 178 D CB -0.086 40.794 40.800 0.133 0.000 0.906 178 D HN 0.190 nan 8.370 nan 0.000 0.528 179 G N 0.667 109.802 108.800 0.559 0.000 2.796 179 G HA2 -0.206 3.754 3.960 0.000 0.000 0.226 179 G HA3 -0.206 3.754 3.960 0.000 0.000 0.226 179 G C -0.065 175.024 174.900 0.316 0.000 1.381 179 G CA -0.280 45.082 45.100 0.437 0.000 0.867 179 G HN 0.470 nan 8.290 nan 0.000 0.552 180 V N -1.184 118.706 119.914 -0.040 0.000 2.472 180 V HA 0.896 5.016 4.120 0.000 0.000 0.290 180 V C 0.976 176.673 176.094 -0.662 0.000 1.037 180 V CA 0.344 62.460 62.300 -0.306 0.000 0.908 180 V CB 1.243 32.869 31.823 -0.329 0.000 0.985 180 V HN 2.214 nan 8.190 nan 0.000 0.454 181 G N 4.084 112.356 108.800 -0.880 0.000 2.448 181 G HA2 0.691 4.651 3.960 0.000 0.000 0.285 181 G HA3 0.691 4.651 3.960 0.000 0.000 0.285 181 G C -0.708 173.921 174.900 -0.451 0.000 1.176 181 G CA -0.746 43.844 45.100 -0.851 0.000 0.852 181 G HN 0.865 nan 8.290 nan 0.000 0.530 182 I N 0.265 120.638 120.570 -0.329 0.000 2.769 182 I HA 0.436 4.606 4.170 0.000 0.000 0.298 182 I C -0.556 175.456 176.117 -0.175 0.000 1.128 182 I CA -0.664 60.468 61.300 -0.280 0.000 1.031 182 I CB 2.388 40.201 38.000 -0.311 0.000 1.235 182 I HN 0.160 nan 8.210 nan 0.000 0.423 183 L N 4.728 125.864 121.223 -0.145 0.000 2.301 183 L HA 0.629 4.969 4.340 0.000 0.000 0.264 183 L C -2.385 174.403 176.870 -0.137 0.000 1.016 183 L CA -1.796 52.969 54.840 -0.125 0.000 0.821 183 L CB 2.463 44.445 42.059 -0.128 0.000 1.346 183 L HN 0.309 nan 8.230 nan 0.000 0.429 184 P HA -0.045 nan 4.420 nan 0.000 0.274 184 P C -0.884 176.384 177.300 -0.054 0.000 1.246 184 P CA -0.466 62.604 63.100 -0.049 0.000 0.795 184 P CB 0.484 32.185 31.700 0.003 0.000 1.006 185 W N 2.670 123.868 121.300 -0.171 0.000 2.377 185 W HA 0.068 4.728 4.660 0.000 0.000 0.341 185 W C -0.457 175.976 176.519 -0.143 0.000 1.240 185 W CA 0.851 58.119 57.345 -0.129 0.000 1.311 185 W CB 0.031 29.548 29.460 0.095 0.000 1.175 185 W HN 0.224 nan 8.180 nan 0.000 0.571 186 M N 5.193 124.254 119.600 -0.898 0.000 2.569 186 M HA 0.216 4.696 4.480 0.000 0.000 0.279 186 M C -0.887 174.476 176.300 -1.563 0.000 1.253 186 M CA -1.334 53.434 55.300 -0.887 0.000 0.867 186 M CB 1.613 33.844 32.600 -0.614 0.000 1.727 186 M HN -0.065 nan 8.290 nan 0.000 0.467 187 V N 2.924 122.242 119.914 -0.993 0.000 2.485 187 V HA 0.129 4.249 4.120 0.000 0.000 0.287 187 V C -2.117 173.645 176.094 -0.553 0.000 1.022 187 V CA -0.844 61.038 62.300 -0.697 0.000 1.067 187 V CB -0.060 31.647 31.823 -0.193 0.000 0.967 187 V HN 0.579 nan 8.190 nan 0.000 0.479 188 P HA 0.299 nan 4.420 nan 0.000 0.271 188 P C 0.836 178.010 177.300 -0.210 0.000 1.218 188 P CA 0.837 63.726 63.100 -0.352 0.000 0.780 188 P CB 0.738 32.369 31.700 -0.115 0.000 0.901 189 G N 0.540 109.225 108.800 -0.191 0.000 2.143 189 G HA2 -0.187 3.773 3.960 0.000 0.000 0.249 189 G HA3 -0.187 3.773 3.960 0.000 0.000 0.249 189 G C 0.237 175.071 174.900 -0.110 0.000 0.981 189 G CA 0.323 45.365 45.100 -0.097 0.000 0.665 189 G HN 0.836 nan 8.290 nan 0.000 0.528 190 T N -2.774 111.678 114.554 -0.171 0.000 2.943 190 T HA 0.605 4.955 4.350 0.000 0.000 0.284 190 T C 0.914 175.533 174.700 -0.135 0.000 1.015 190 T CA 0.214 62.229 62.100 -0.142 0.000 1.042 190 T CB 1.848 70.616 68.868 -0.167 0.000 1.055 190 T HN -0.142 nan 8.240 nan 0.000 0.500 191 D N 1.124 121.466 120.400 -0.096 0.000 2.133 191 D HA -0.083 4.557 4.640 0.000 0.000 0.195 191 D C 2.286 178.520 176.300 -0.111 0.000 0.997 191 D CA 1.854 55.805 54.000 -0.081 0.000 0.840 191 D CB -0.682 40.085 40.800 -0.055 0.000 0.947 191 D HN 0.753 nan 8.370 nan 0.000 0.452 192 A N 0.740 123.481 122.820 -0.131 0.000 1.877 192 A HA -0.134 4.186 4.320 0.000 0.000 0.216 192 A C 2.328 179.790 177.584 -0.204 0.000 1.186 192 A CA 0.930 52.880 52.037 -0.144 0.000 0.620 192 A CB -0.820 18.096 19.000 -0.141 0.000 0.822 192 A HN 0.285 nan 8.150 nan 0.000 0.443 193 I N -0.528 119.867 120.570 -0.292 0.000 2.361 193 I HA -0.173 3.997 4.170 0.000 0.000 0.251 193 I C 2.304 178.220 176.117 -0.335 0.000 1.133 193 I CA 1.255 62.297 61.300 -0.430 0.000 1.413 193 I CB -0.330 37.251 38.000 -0.699 0.000 1.073 193 I HN 0.378 nan 8.210 nan 0.000 0.424 194 G N -0.209 108.451 108.800 -0.232 0.000 2.404 194 G HA2 -0.217 3.743 3.960 0.000 0.000 0.215 194 G HA3 -0.217 3.743 3.960 0.000 0.000 0.215 194 G C 1.464 176.291 174.900 -0.122 0.000 1.174 194 G CA 0.205 45.212 45.100 -0.155 0.000 0.780 194 G HN 0.338 nan 8.290 nan 0.000 0.537 195 Q N 0.549 120.287 119.800 -0.103 0.000 2.079 195 Q HA 0.023 4.363 4.340 0.000 0.000 0.200 195 Q C 2.973 178.923 176.000 -0.084 0.000 0.974 195 Q CA 1.338 57.098 55.803 -0.072 0.000 0.840 195 Q CB -0.636 28.067 28.738 -0.059 0.000 0.898 195 Q HN 0.437 nan 8.270 nan 0.000 0.430 196 A N 0.777 123.526 122.820 -0.119 0.000 1.902 196 A HA -0.151 4.169 4.320 0.000 0.000 0.217 196 A C 2.357 179.878 177.584 -0.105 0.000 1.181 196 A CA 1.977 53.945 52.037 -0.115 0.000 0.623 196 A CB -0.818 18.087 19.000 -0.158 0.000 0.818 196 A HN 0.364 nan 8.150 nan 0.000 0.443 197 T N 0.204 114.673 114.554 -0.141 0.000 2.777 197 T HA 0.017 4.367 4.350 0.000 0.000 0.266 197 T C 2.237 176.864 174.700 -0.121 0.000 1.040 197 T CA 1.496 63.505 62.100 -0.151 0.000 1.141 197 T CB -0.436 68.250 68.868 -0.304 0.000 0.868 197 T HN 0.589 nan 8.240 nan 0.000 0.444 198 A N 1.281 124.042 122.820 -0.098 0.000 1.933 198 A HA -0.169 4.151 4.320 0.000 0.000 0.218 198 A C 2.285 179.863 177.584 -0.010 0.000 1.175 198 A CA 1.482 53.500 52.037 -0.032 0.000 0.628 198 A CB -0.651 18.344 19.000 -0.009 0.000 0.814 198 A HN 0.503 nan 8.150 nan 0.000 0.444 199 Q N -0.891 118.897 119.800 -0.020 0.000 2.124 199 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 199 Q C 1.869 177.878 176.000 0.015 0.000 0.977 199 Q CA 1.358 57.158 55.803 -0.005 0.000 0.850 199 Q CB -0.116 28.613 28.738 -0.014 0.000 0.901 199 Q HN 0.595 nan 8.270 nan 0.000 0.429 200 E N 0.036 120.246 120.200 0.017 0.000 2.204 200 E HA -0.108 4.242 4.350 0.000 0.000 0.194 200 E C 1.781 178.452 176.600 0.119 0.000 0.989 200 E CA 0.764 57.214 56.400 0.084 0.000 0.824 200 E CB -0.003 29.715 29.700 0.030 0.000 0.756 200 E HN 0.426 nan 8.360 nan 0.000 0.477 201 M N 0.313 119.946 119.600 0.055 0.000 2.476 201 M HA -0.080 4.400 4.480 0.000 0.000 0.262 201 M C 1.848 178.168 176.300 0.033 0.000 1.079 201 M CA 0.822 56.155 55.300 0.056 0.000 1.104 201 M CB -0.298 32.331 32.600 0.049 0.000 1.409 201 M HN 0.097 nan 8.290 nan 0.000 0.467 202 Q N 0.254 120.066 119.800 0.020 0.000 2.226 202 Q HA -0.128 4.212 4.340 0.000 0.000 0.204 202 Q C 1.368 177.342 176.000 -0.043 0.000 0.975 202 Q CA 0.964 56.766 55.803 -0.002 0.000 0.866 202 Q CB 0.146 28.883 28.738 -0.001 0.000 0.915 202 Q HN 0.393 nan 8.270 nan 0.000 0.440 203 K N -0.916 119.425 120.400 -0.098 0.000 2.440 203 K HA 0.181 4.501 4.320 0.000 0.000 0.207 203 K C -0.198 176.064 176.600 -0.562 0.000 1.112 203 K CA 0.201 56.310 56.287 -0.296 0.000 1.036 203 K CB 1.244 33.533 32.500 -0.353 0.000 0.935 203 K HN 0.168 nan 8.250 nan 0.000 0.564 204 H N -0.344 118.736 119.070 0.017 0.000 2.806 204 H HA 0.131 4.687 4.556 0.000 0.000 0.367 204 H C 0.613 175.942 175.328 0.002 0.000 1.136 204 H CA -0.329 55.728 56.048 0.014 0.000 1.178 204 H CB 2.199 31.950 29.762 -0.019 0.000 1.718 204 H HN -0.074 nan 8.280 nan 0.000 0.540 205 S N 1.690 117.462 115.700 0.121 0.000 2.527 205 S HA 0.069 4.539 4.470 0.000 0.000 0.222 205 S C 0.558 175.152 174.600 -0.010 0.000 0.985 205 S CA 0.083 58.314 58.200 0.052 0.000 0.921 205 S CB 0.247 63.482 63.200 0.059 0.000 0.772 205 S HN 0.258 nan 8.310 nan 0.000 0.529 206 L N 1.354 122.559 121.223 -0.031 0.000 2.436 206 L HA 0.690 5.030 4.340 0.000 0.000 0.268 206 L C -1.479 175.272 176.870 -0.198 0.000 0.974 206 L CA -0.645 54.094 54.840 -0.168 0.000 0.826 206 L CB 2.293 44.161 42.059 -0.317 0.000 1.291 206 L HN 0.018 nan 8.230 nan 0.000 0.406 207 V N 5.687 125.461 119.914 -0.234 0.000 2.577 207 V HA 0.487 4.607 4.120 0.000 0.000 0.303 207 V C -0.385 175.480 176.094 -0.383 0.000 1.042 207 V CA -0.580 61.553 62.300 -0.279 0.000 0.872 207 V CB 1.983 33.686 31.823 -0.201 0.000 0.998 207 V HN 0.579 nan 8.190 nan 0.000 0.423 208 L N 4.111 125.099 121.223 -0.393 0.000 2.307 208 L HA 0.491 4.831 4.340 0.000 0.000 0.282 208 L C -1.033 175.723 176.870 -0.191 0.000 1.051 208 L CA -0.216 54.383 54.840 -0.401 0.000 0.804 208 L CB 1.260 42.974 42.059 -0.576 0.000 1.197 208 L HN 0.559 nan 8.230 nan 0.000 0.431 209 W N 4.057 125.149 121.300 -0.346 0.000 2.296 209 W HA 0.392 5.052 4.660 0.000 0.000 0.316 209 W C -2.221 174.092 176.519 -0.343 0.000 1.022 209 W CA -3.273 53.857 57.345 -0.358 0.000 1.324 209 W CB 0.434 29.652 29.460 -0.403 0.000 1.227 209 W HN 0.179 nan 8.180 nan 0.000 0.409 210 P HA 0.006 nan 4.420 nan 0.000 0.266 210 P C -0.128 176.815 177.300 -0.596 0.000 1.195 210 P CA 0.456 63.105 63.100 -0.751 0.000 0.768 210 P CB 0.146 31.059 31.700 -1.313 0.000 0.838 211 F N -1.361 118.566 119.950 -0.039 0.000 3.034 211 F HA -0.298 4.229 4.527 0.000 0.000 0.286 211 F C 0.990 176.942 175.800 0.254 0.000 0.804 211 F CA 1.027 59.052 58.000 0.042 0.000 1.161 211 F CB -2.336 36.685 39.000 0.035 0.000 1.317 211 F HN 0.606 nan 8.300 nan 0.000 0.453 212 H N -1.626 117.540 119.070 0.161 0.000 1.997 212 H HA 0.558 5.114 4.556 0.000 0.000 0.148 212 H C 1.281 176.593 175.328 -0.026 0.000 1.058 212 H CA 0.432 56.534 56.048 0.090 0.000 1.092 212 H CB 1.210 31.080 29.762 0.181 0.000 0.873 212 H HN 0.256 nan 8.280 nan 0.000 0.301 213 G N 0.912 109.864 108.800 0.253 0.000 2.452 213 G HA2 0.327 4.287 3.960 0.000 0.000 0.224 213 G HA3 0.327 4.287 3.960 0.000 0.000 0.224 213 G C -1.900 172.895 174.900 -0.175 0.000 1.208 213 G CA 0.083 45.211 45.100 0.047 0.000 0.946 213 G HN 0.436 nan 8.290 nan 0.000 0.481 214 V N -0.364 119.379 119.914 -0.285 0.000 3.078 214 V HA 0.879 4.999 4.120 0.000 0.000 0.311 214 V C -1.915 173.962 176.094 -0.361 0.000 1.138 214 V CA -0.948 61.109 62.300 -0.405 0.000 1.007 214 V CB 2.103 33.689 31.823 -0.395 0.000 1.045 214 V HN 1.086 nan 8.190 nan 0.000 0.432 215 F N 3.500 123.073 119.950 -0.627 0.000 2.612 215 F HA 0.833 5.360 4.527 0.000 0.000 0.332 215 F C 0.202 175.773 175.800 -0.382 0.000 1.167 215 F CA 0.143 57.812 58.000 -0.553 0.000 0.970 215 F CB 1.703 40.191 39.000 -0.853 0.000 1.234 215 F HN 0.714 nan 8.300 nan 0.000 0.453 216 G N 1.957 110.546 108.800 -0.352 0.000 2.685 216 G HA2 0.618 4.578 3.960 0.000 0.000 0.298 216 G HA3 0.618 4.578 3.960 0.000 0.000 0.298 216 G C -1.638 173.138 174.900 -0.206 0.000 1.277 216 G CA -0.844 44.119 45.100 -0.228 0.000 0.986 216 G HN 0.649 nan 8.290 nan 0.000 0.487 217 S N -1.898 113.737 115.700 -0.108 0.000 2.588 217 S HA 0.896 5.366 4.470 0.000 0.000 0.275 217 S C -0.262 174.332 174.600 -0.010 0.000 1.130 217 S CA 0.221 58.377 58.200 -0.074 0.000 0.855 217 S CB 1.706 64.876 63.200 -0.050 0.000 1.116 217 S HN 1.900 nan 8.310 nan 0.000 0.472 218 G N 1.753 110.566 108.800 0.022 0.000 2.506 218 G HA2 0.515 4.475 3.960 0.000 0.000 0.292 218 G HA3 0.515 4.475 3.960 0.000 0.000 0.292 218 G C -2.956 171.988 174.900 0.074 0.000 1.425 218 G CA -0.793 44.339 45.100 0.054 0.000 0.788 218 G HN 0.415 nan 8.290 nan 0.000 0.490 219 P HA 0.117 nan 4.420 nan 0.000 0.227 219 P C 0.825 178.176 177.300 0.084 0.000 1.161 219 P CA 1.256 64.399 63.100 0.072 0.000 0.788 219 P CB 0.401 32.134 31.700 0.054 0.000 0.822 220 T N -4.511 110.099 114.554 0.093 0.000 2.864 220 T HA 0.430 4.780 4.350 0.000 0.000 0.299 220 T C 0.956 175.737 174.700 0.135 0.000 1.166 220 T CA -0.797 61.369 62.100 0.110 0.000 1.007 220 T CB 0.931 69.844 68.868 0.074 0.000 1.219 220 T HN -0.217 nan 8.240 nan 0.000 0.506 221 L N 0.414 121.733 121.223 0.159 0.000 2.017 221 L HA -0.005 4.335 4.340 0.000 0.000 0.208 221 L C 2.361 179.335 176.870 0.173 0.000 1.073 221 L CA 1.518 56.460 54.840 0.170 0.000 0.745 221 L CB -0.548 41.612 42.059 0.168 0.000 0.894 221 L HN 0.706 nan 8.230 nan 0.000 0.432 222 D N -0.082 120.396 120.400 0.130 0.000 2.104 222 D HA -0.191 4.449 4.640 0.000 0.000 0.194 222 D C 2.196 178.601 176.300 0.176 0.000 0.994 222 D CA 1.186 55.262 54.000 0.126 0.000 0.830 222 D CB -0.105 40.738 40.800 0.073 0.000 0.959 222 D HN 0.326 nan 8.370 nan 0.000 0.452 223 E N 0.043 120.325 120.200 0.136 0.000 2.077 223 E HA -0.122 4.228 4.350 0.000 0.000 0.193 223 E C 2.136 178.818 176.600 0.138 0.000 0.989 223 E CA 1.098 57.574 56.400 0.126 0.000 0.800 223 E CB -0.394 29.363 29.700 0.094 0.000 0.746 223 E HN 0.301 nan 8.360 nan 0.000 0.452 224 T N 1.315 115.954 114.554 0.141 0.000 2.701 224 T HA -0.134 4.216 4.350 0.000 0.000 0.263 224 T C 1.622 176.411 174.700 0.149 0.000 1.040 224 T CA 1.124 63.291 62.100 0.112 0.000 1.147 224 T CB -0.505 68.422 68.868 0.099 0.000 0.865 224 T HN 0.192 nan 8.240 nan 0.000 0.426 225 F N 1.812 121.817 119.950 0.091 0.000 2.134 225 F HA -0.003 4.524 4.527 0.000 0.000 0.299 225 F C 2.373 178.265 175.800 0.153 0.000 1.097 225 F CA 1.354 59.443 58.000 0.148 0.000 1.264 225 F CB -0.511 38.586 39.000 0.162 0.000 1.001 225 F HN 0.191 nan 8.300 nan 0.000 0.479 226 G N 0.491 109.533 108.800 0.403 0.000 2.408 226 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 226 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 226 G C 1.501 176.488 174.900 0.145 0.000 1.150 226 G CA 0.829 46.102 45.100 0.289 0.000 0.776 226 G HN 0.416 nan 8.290 nan 0.000 0.542 227 L N 0.915 122.198 121.223 0.100 0.000 1.989 227 L HA -0.029 4.311 4.340 0.000 0.000 0.211 227 L C 2.667 179.487 176.870 -0.084 0.000 1.071 227 L CA 1.621 56.487 54.840 0.043 0.000 0.749 227 L CB -0.547 41.519 42.059 0.012 0.000 0.890 227 L HN 0.259 nan 8.230 nan 0.000 0.431 228 I N -0.433 120.035 120.570 -0.170 0.000 2.286 228 I HA -0.262 3.908 4.170 0.000 0.000 0.248 228 I C 2.119 178.028 176.117 -0.346 0.000 1.115 228 I CA 1.558 62.647 61.300 -0.351 0.000 1.392 228 I CB -0.440 37.278 38.000 -0.471 0.000 1.065 228 I HN 0.373 nan 8.210 nan 0.000 0.418 229 D N 0.213 120.505 120.400 -0.181 0.000 2.178 229 D HA -0.135 4.505 4.640 0.000 0.000 0.202 229 D C 2.093 178.441 176.300 0.081 0.000 0.974 229 D CA 1.253 55.286 54.000 0.056 0.000 0.841 229 D CB 0.126 41.044 40.800 0.197 0.000 0.953 229 D HN 0.166 nan 8.370 nan 0.000 0.478 230 T N -0.592 114.011 114.554 0.082 0.000 2.770 230 T HA -0.003 4.347 4.350 0.000 0.000 0.263 230 T C 1.919 176.718 174.700 0.166 0.000 1.039 230 T CA 1.338 63.529 62.100 0.152 0.000 1.142 230 T CB -0.351 68.655 68.868 0.229 0.000 0.868 230 T HN 0.208 nan 8.240 nan 0.000 0.435 231 A N 1.333 124.192 122.820 0.065 0.000 1.969 231 A HA -0.074 4.246 4.320 0.000 0.000 0.218 231 A C 2.168 179.741 177.584 -0.018 0.000 1.169 231 A CA 1.839 53.879 52.037 0.006 0.000 0.635 231 A CB -0.440 18.333 19.000 -0.379 0.000 0.810 231 A HN 0.461 nan 8.150 nan 0.000 0.445 232 E N 0.240 120.384 120.200 -0.093 0.000 2.158 232 E HA -0.124 4.226 4.350 0.000 0.000 0.191 232 E C 1.881 178.501 176.600 0.034 0.000 0.982 232 E CA 1.473 57.818 56.400 -0.091 0.000 0.823 232 E CB -0.145 29.406 29.700 -0.248 0.000 0.766 232 E HN 0.405 nan 8.360 nan 0.000 0.468 233 K N 0.208 120.656 120.400 0.079 0.000 2.032 233 K HA -0.070 4.250 4.320 0.000 0.000 0.209 233 K C 2.240 178.877 176.600 0.061 0.000 1.048 233 K CA 1.815 58.155 56.287 0.089 0.000 0.927 233 K CB -1.036 31.526 32.500 0.103 0.000 0.712 233 K HN 0.092 nan 8.250 nan 0.000 0.441 234 S N -0.429 115.317 115.700 0.078 0.000 2.359 234 S HA -0.208 4.262 4.470 0.000 0.000 0.223 234 S C 1.938 176.546 174.600 0.013 0.000 1.039 234 S CA 1.671 59.910 58.200 0.065 0.000 1.042 234 S CB -0.755 62.531 63.200 0.143 0.000 0.915 234 S HN 0.521 nan 8.310 nan 0.000 0.439 235 A N 0.732 123.566 122.820 0.024 0.000 1.908 235 A HA -0.222 4.098 4.320 0.000 0.000 0.218 235 A C 2.142 179.703 177.584 -0.038 0.000 1.181 235 A CA 2.052 54.086 52.037 -0.005 0.000 0.627 235 A CB -0.917 18.099 19.000 0.027 0.000 0.818 235 A HN 0.747 nan 8.150 nan 0.000 0.445 236 Q N -0.281 119.516 119.800 -0.005 0.000 2.079 236 Q HA -0.124 4.216 4.340 0.000 0.000 0.200 236 Q C 1.991 177.967 176.000 -0.040 0.000 0.974 236 Q CA 1.928 57.730 55.803 -0.001 0.000 0.840 236 Q CB -0.236 28.526 28.738 0.039 0.000 0.898 236 Q HN 0.397 nan 8.270 nan 0.000 0.430 237 V N 1.430 121.317 119.914 -0.044 0.000 2.255 237 V HA -0.319 3.801 4.120 0.000 0.000 0.247 237 V C 2.450 178.442 176.094 -0.169 0.000 1.051 237 V CA 1.820 64.076 62.300 -0.073 0.000 1.018 237 V CB -0.627 31.169 31.823 -0.045 0.000 0.641 237 V HN 0.408 nan 8.190 nan 0.000 0.445 238 L N -0.508 120.552 121.223 -0.271 0.000 2.012 238 L HA -0.194 4.146 4.340 0.000 0.000 0.210 238 L C 2.499 178.925 176.870 -0.740 0.000 1.073 238 L CA 1.344 55.793 54.840 -0.652 0.000 0.748 238 L CB -0.796 40.854 42.059 -0.681 0.000 0.891 238 L HN 0.205 nan 8.230 nan 0.000 0.431 239 V N -0.058 119.649 119.914 -0.345 0.000 2.332 239 V HA -0.329 3.792 4.120 0.000 0.000 0.248 239 V C 2.522 178.562 176.094 -0.090 0.000 1.055 239 V CA 1.882 64.095 62.300 -0.145 0.000 1.038 239 V CB -0.551 31.253 31.823 -0.031 0.000 0.651 239 V HN 0.429 nan 8.190 nan 0.000 0.450 240 K N -0.514 119.828 120.400 -0.098 0.000 2.026 240 K HA -0.126 4.194 4.320 0.000 0.000 0.208 240 K C 2.071 178.649 176.600 -0.037 0.000 1.048 240 K CA 1.438 57.697 56.287 -0.046 0.000 0.929 240 K CB -0.382 32.094 32.500 -0.039 0.000 0.713 240 K HN 0.325 nan 8.250 nan 0.000 0.439 241 V N 0.757 120.613 119.914 -0.097 0.000 2.307 241 V HA -0.261 3.859 4.120 0.000 0.000 0.245 241 V C 1.987 178.141 176.094 0.099 0.000 1.045 241 V CA 1.635 63.913 62.300 -0.037 0.000 1.024 241 V CB -0.629 31.135 31.823 -0.099 0.000 0.651 241 V HN 0.329 nan 8.190 nan 0.000 0.449 242 Y N 0.232 120.531 120.300 -0.002 0.000 2.165 242 Y HA -0.253 4.298 4.550 0.000 0.000 0.286 242 Y C 2.871 178.771 175.900 -0.000 0.000 1.155 242 Y CA 1.027 59.124 58.100 -0.005 0.000 1.164 242 Y CB -0.351 38.104 38.460 -0.009 0.000 0.978 242 Y HN 0.219 nan 8.280 nan 0.000 0.513 243 S N 0.010 115.807 115.700 0.162 0.000 2.442 243 S HA -0.144 4.326 4.470 0.000 0.000 0.236 243 S C 1.614 176.252 174.600 0.063 0.000 1.007 243 S CA 1.054 59.308 58.200 0.090 0.000 0.965 243 S CB -0.228 63.005 63.200 0.056 0.000 0.773 243 S HN 0.420 nan 8.310 nan 0.000 0.504 244 M N 0.031 119.668 119.600 0.062 0.000 2.495 244 M HA 0.191 4.671 4.480 0.000 0.000 0.237 244 M C 1.374 177.704 176.300 0.049 0.000 1.131 244 M CA 0.420 55.747 55.300 0.045 0.000 1.032 244 M CB 0.518 33.139 32.600 0.034 0.000 1.513 244 M HN 0.468 nan 8.290 nan 0.000 0.488 245 G N 0.260 109.100 108.800 0.067 0.000 2.192 245 G HA2 0.027 3.987 3.960 0.000 0.000 0.193 245 G HA3 0.027 3.987 3.960 0.000 0.000 0.193 245 G C 0.338 175.275 174.900 0.062 0.000 0.999 245 G CA -0.341 44.790 45.100 0.052 0.000 0.659 245 G HN 0.862 nan 8.290 nan 0.000 0.503 246 G N -0.824 108.043 108.800 0.112 0.000 2.603 246 G HA2 0.236 4.196 3.960 0.000 0.000 0.686 246 G HA3 0.236 4.196 3.960 0.000 0.000 0.686 246 G C -0.061 174.906 174.900 0.111 0.000 1.286 246 G CA -0.144 45.042 45.100 0.144 0.000 0.871 246 G HN 1.052 nan 8.290 nan 0.000 0.568 247 M N 0.578 120.251 119.600 0.121 0.000 2.217 247 M HA 0.254 4.734 4.480 0.000 0.000 0.352 247 M C 1.339 177.670 176.300 0.052 0.000 1.376 247 M CA -0.102 55.248 55.300 0.083 0.000 1.107 247 M CB 1.002 33.656 32.600 0.090 0.000 1.723 247 M HN 0.494 nan 8.290 nan 0.000 0.461 248 K N 1.537 121.962 120.400 0.040 0.000 2.186 248 K HA 0.003 4.323 4.320 0.000 0.000 0.202 248 K C 0.416 177.032 176.600 0.028 0.000 1.052 248 K CA 1.005 57.310 56.287 0.029 0.000 0.965 248 K CB 0.336 32.850 32.500 0.024 0.000 0.746 248 K HN 0.690 nan 8.250 nan 0.000 0.457 249 Q N -1.735 118.083 119.800 0.030 0.000 2.511 249 Q HA 0.474 4.814 4.340 0.000 0.000 0.289 249 Q C -0.770 175.250 176.000 0.033 0.000 1.021 249 Q CA -0.747 55.073 55.803 0.029 0.000 0.785 249 Q CB 1.908 30.659 28.738 0.023 0.000 1.472 249 Q HN -0.048 nan 8.270 nan 0.000 0.411 250 T N -0.591 113.983 114.554 0.034 0.000 2.665 250 T HA 0.543 4.893 4.350 0.000 0.000 0.303 250 T C -1.037 173.685 174.700 0.037 0.000 1.334 250 T CA -0.712 61.411 62.100 0.039 0.000 1.011 250 T CB 1.040 69.939 68.868 0.052 0.000 1.573 250 T HN 0.543 nan 8.240 nan 0.000 0.492 251 I N 3.307 123.902 120.570 0.042 0.000 2.533 251 I HA 0.277 4.447 4.170 0.000 0.000 0.284 251 I C 1.076 177.222 176.117 0.048 0.000 1.109 251 I CA -0.290 61.033 61.300 0.039 0.000 1.412 251 I CB 1.047 39.069 38.000 0.037 0.000 1.396 251 I HN 0.634 nan 8.210 nan 0.000 0.543 252 S N 6.031 121.754 115.700 0.037 0.000 2.652 252 S HA 0.306 4.776 4.470 0.000 0.000 0.270 252 S C 1.108 175.735 174.600 0.046 0.000 1.243 252 S CA -0.705 57.519 58.200 0.040 0.000 0.999 252 S CB 1.731 64.949 63.200 0.030 0.000 0.973 252 S HN 0.743 nan 8.310 nan 0.000 0.544 253 R N 1.225 121.757 120.500 0.053 0.000 2.096 253 R HA -0.207 4.133 4.340 0.000 0.000 0.240 253 R C 2.332 178.655 176.300 0.038 0.000 1.139 253 R CA 2.331 58.468 56.100 0.061 0.000 0.952 253 R CB -0.618 29.717 30.300 0.058 0.000 0.854 253 R HN 0.965 nan 8.270 nan 0.000 0.436 254 E N -0.146 120.071 120.200 0.028 0.000 2.153 254 E HA -0.228 4.122 4.350 0.000 0.000 0.194 254 E C 1.612 178.217 176.600 0.008 0.000 0.988 254 E CA 1.421 57.831 56.400 0.017 0.000 0.811 254 E CB -0.212 29.497 29.700 0.015 0.000 0.746 254 E HN 0.541 nan 8.360 nan 0.000 0.466 255 E N 0.925 121.131 120.200 0.010 0.000 2.072 255 E HA -0.086 4.264 4.350 0.000 0.000 0.191 255 E C 2.236 178.826 176.600 -0.017 0.000 0.985 255 E CA 0.887 57.288 56.400 0.002 0.000 0.801 255 E CB -0.053 29.651 29.700 0.007 0.000 0.750 255 E HN 0.277 nan 8.360 nan 0.000 0.452 256 L N 0.651 121.863 121.223 -0.018 0.000 2.083 256 L HA -0.185 4.155 4.340 0.000 0.000 0.209 256 L C 2.339 179.151 176.870 -0.096 0.000 1.083 256 L CA 0.888 55.684 54.840 -0.074 0.000 0.752 256 L CB -0.325 41.714 42.059 -0.033 0.000 0.899 256 L HN 0.174 nan 8.230 nan 0.000 0.433 257 I N -0.192 120.354 120.570 -0.041 0.000 2.202 257 I HA -0.264 3.906 4.170 0.000 0.000 0.242 257 I C 2.801 178.899 176.117 -0.033 0.000 1.091 257 I CA 1.175 62.455 61.300 -0.034 0.000 1.368 257 I CB -0.490 37.508 38.000 -0.004 0.000 1.058 257 I HN 0.185 nan 8.210 nan 0.000 0.410 258 A N 0.685 123.494 122.820 -0.019 0.000 1.933 258 A HA -0.206 4.114 4.320 0.000 0.000 0.218 258 A C 2.263 179.849 177.584 0.004 0.000 1.175 258 A CA 1.429 53.461 52.037 -0.009 0.000 0.628 258 A CB -0.778 18.220 19.000 -0.003 0.000 0.814 258 A HN 0.379 nan 8.150 nan 0.000 0.444 259 L N 0.117 121.338 121.223 -0.004 0.000 2.012 259 L HA -0.076 4.264 4.340 0.000 0.000 0.210 259 L C 2.427 179.337 176.870 0.068 0.000 1.073 259 L CA 2.406 57.272 54.840 0.044 0.000 0.748 259 L CB -0.985 41.039 42.059 -0.059 0.000 0.891 259 L HN 0.309 nan 8.230 nan 0.000 0.431 260 G N -1.000 107.771 108.800 -0.048 0.000 2.418 260 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 260 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 260 G C 1.663 176.568 174.900 0.009 0.000 1.158 260 G CA 0.867 45.933 45.100 -0.055 0.000 0.771 260 G HN 0.417 nan 8.290 nan 0.000 0.545 261 K N -0.045 120.352 120.400 -0.005 0.000 2.063 261 K HA -0.106 4.214 4.320 0.000 0.000 0.208 261 K C 2.563 179.145 176.600 -0.031 0.000 1.048 261 K CA 1.326 57.604 56.287 -0.014 0.000 0.928 261 K CB -0.119 32.369 32.500 -0.020 0.000 0.713 261 K HN 0.141 nan 8.250 nan 0.000 0.442 262 R N 0.739 121.217 120.500 -0.037 0.000 2.081 262 R HA -0.083 4.257 4.340 0.000 0.000 0.235 262 R C 1.443 177.551 176.300 -0.321 0.000 1.131 262 R CA 1.552 57.547 56.100 -0.175 0.000 0.960 262 R CB -0.402 29.779 30.300 -0.199 0.000 0.856 262 R HN 0.104 nan 8.270 nan 0.000 0.436 263 F N -0.130 119.782 119.950 -0.063 0.000 2.797 263 F HA 0.315 4.842 4.527 0.000 0.000 0.302 263 F C 1.390 177.159 175.800 -0.052 0.000 1.130 263 F CA 0.611 58.575 58.000 -0.059 0.000 1.387 263 F CB 0.375 39.329 39.000 -0.077 0.000 1.107 263 F HN 0.322 nan 8.300 nan 0.000 0.577 264 G N 1.377 110.205 108.800 0.047 0.000 2.221 264 G HA2 -0.200 3.760 3.960 0.000 0.000 0.265 264 G HA3 -0.200 3.760 3.960 0.000 0.000 0.265 264 G C -0.041 174.878 174.900 0.032 0.000 1.041 264 G CA 0.282 45.395 45.100 0.021 0.000 0.807 264 G HN 0.490 nan 8.290 nan 0.000 0.502 265 V N -2.548 117.385 119.914 0.031 0.000 2.769 265 V HA 0.957 5.077 4.120 0.000 0.000 0.312 265 V C 0.379 176.465 176.094 -0.012 0.000 1.058 265 V CA -0.138 62.166 62.300 0.007 0.000 0.952 265 V CB 2.057 33.871 31.823 -0.014 0.000 1.019 265 V HN 1.216 nan 8.190 nan 0.000 0.445 266 T N 1.570 116.125 114.554 0.002 0.000 2.781 266 T HA 0.649 4.999 4.350 0.000 0.000 0.305 266 T C -2.422 172.294 174.700 0.027 0.000 1.001 266 T CA -1.658 60.448 62.100 0.009 0.000 0.950 266 T CB 0.755 69.637 68.868 0.023 0.000 0.955 266 T HN 0.740 nan 8.240 nan 0.000 0.471 267 P HA 0.270 nan 4.420 nan 0.000 0.275 267 P C -0.006 177.452 177.300 0.263 0.000 1.227 267 P CA -0.969 62.163 63.100 0.053 0.000 0.781 267 P CB 0.428 31.991 31.700 -0.227 0.000 0.906 268 L N 2.559 124.054 121.223 0.453 0.000 2.667 268 L HA -0.036 4.304 4.340 0.000 0.000 0.278 268 L C 1.464 178.504 176.870 0.284 0.000 1.217 268 L CA 0.590 55.626 54.840 0.327 0.000 0.935 268 L CB -0.477 41.761 42.059 0.300 0.000 1.193 268 L HN 0.583 nan 8.230 nan 0.000 0.493 269 A N 3.418 126.340 122.820 0.169 0.000 1.883 269 A HA -0.204 4.116 4.320 0.000 0.000 0.217 269 A C 2.227 179.880 177.584 0.115 0.000 1.186 269 A CA 2.002 54.118 52.037 0.132 0.000 0.624 269 A CB -1.013 18.039 19.000 0.087 0.000 0.822 269 A HN 1.023 nan 8.150 nan 0.000 0.444 270 S N 0.360 116.113 115.700 0.088 0.000 2.374 270 S HA -0.113 4.357 4.470 0.000 0.000 0.227 270 S C 2.030 176.656 174.600 0.044 0.000 1.037 270 S CA 1.717 59.951 58.200 0.057 0.000 1.024 270 S CB -0.768 62.456 63.200 0.041 0.000 0.861 270 S HN 1.015 nan 8.310 nan 0.000 0.456 271 A N 1.394 124.233 122.820 0.032 0.000 1.970 271 A HA 0.333 4.653 4.320 0.000 0.000 0.216 271 A C 2.291 179.948 177.584 0.122 0.000 1.170 271 A CA 0.845 52.850 52.037 -0.053 0.000 0.645 271 A CB -0.672 18.084 19.000 -0.407 0.000 0.816 271 A HN 0.515 nan 8.150 nan 0.000 0.447 272 L N -0.708 120.676 121.223 0.268 0.000 2.083 272 L HA -0.180 4.160 4.340 0.000 0.000 0.209 272 L C 2.865 179.821 176.870 0.145 0.000 1.083 272 L CA 1.043 56.042 54.840 0.266 0.000 0.752 272 L CB -0.326 41.864 42.059 0.220 0.000 0.899 272 L HN 0.448 nan 8.230 nan 0.000 0.433 273 A N -0.744 122.137 122.820 0.103 0.000 2.209 273 A HA 0.047 4.367 4.320 0.000 0.000 0.212 273 A C 0.978 178.595 177.584 0.055 0.000 1.158 273 A CA 0.399 52.478 52.037 0.069 0.000 0.742 273 A CB -0.276 18.757 19.000 0.055 0.000 0.790 273 A HN 0.177 nan 8.150 nan 0.000 0.472 274 L N 0.000 121.257 121.223 0.056 0.000 2.949 274 L HA 0.000 4.340 4.340 0.000 0.000 0.249 274 L CA 0.000 54.863 54.840 0.039 0.000 0.813 274 L CB 0.000 42.075 42.059 0.026 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502