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 2q8c_1_A DATA FIRST_RESID 3 DATA SEQUENCE SESETLNPSA RIMTFYPTME EFRNFSRYIA YIESQGAHRA GLAKVVPPKE DATA SEQUENCE WKPRASYDDI DDLVIPAPIQ QLVTGQSGLF TQYNIQKKAM TVREFRKIAN DATA SEQUENCE SDKYCTPRYS EFEELERKYW KNLTFNPPIY GADVNGTLYE KHVDEWNIGR DATA SEQUENCE LRTILDLVEK ESGITIEGVN TPYLYFGMWK TSFAWHTEDM DLYSINYLHF DATA SEQUENCE GEPKSWYSVP PEHGKRLERL AKGFFPGSAQ SCEAFLRHKM TLISPLMLKK DATA SEQUENCE YGIPFDKVTQ EAGEFMITFP YGYHAGFNHG FNCAESTNFA TRRWIEYGKQ DATA SEQUENCE AVLCSCRKDM VKISMDVFVR KFQPERYKLW KAGKDNTVID HTLPT 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 0.000 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 E N 2.732 122.933 120.200 0.001 0.000 2.072 4 E HA -0.112 4.239 4.350 0.001 0.000 0.191 4 E C 1.814 178.416 176.600 0.003 0.000 0.985 4 E CA 1.969 58.370 56.400 0.002 0.000 0.801 4 E CB -0.094 29.608 29.700 0.002 0.000 0.750 4 E HN 0.751 nan 8.360 nan 0.000 0.452 5 S N 0.103 115.809 115.700 0.009 0.000 2.402 5 S HA -0.165 4.305 4.470 0.001 0.000 0.229 5 S C 1.764 176.366 174.600 0.004 0.000 1.021 5 S CA 1.212 59.423 58.200 0.020 0.000 0.974 5 S CB -0.246 62.980 63.200 0.043 0.000 0.800 5 S HN 0.284 nan 8.310 nan 0.000 0.484 6 E N 0.932 121.132 120.200 0.000 0.000 2.208 6 E HA -0.034 4.317 4.350 0.001 0.000 0.193 6 E C 1.802 178.395 176.600 -0.012 0.000 0.988 6 E CA 1.408 57.803 56.400 -0.007 0.000 0.828 6 E CB -0.257 29.442 29.700 -0.002 0.000 0.763 6 E HN 0.652 nan 8.360 nan 0.000 0.478 7 T N 0.772 115.321 114.554 -0.009 0.000 2.951 7 T HA 0.014 4.365 4.350 0.001 0.000 0.268 7 T C 0.712 175.402 174.700 -0.016 0.000 1.073 7 T CA 0.420 62.515 62.100 -0.009 0.000 1.134 7 T CB 0.039 68.904 68.868 -0.005 0.000 0.884 7 T HN -0.004 nan 8.240 nan 0.000 0.479 8 L N 2.577 123.787 121.223 -0.022 0.000 2.331 8 L HA 0.312 4.653 4.340 0.001 0.000 0.278 8 L C 0.567 177.405 176.870 -0.053 0.000 1.106 8 L CA -0.574 54.248 54.840 -0.030 0.000 0.824 8 L CB 0.021 42.064 42.059 -0.026 0.000 1.142 8 L HN 0.112 nan 8.230 nan 0.000 0.443 9 N N 2.953 121.624 118.700 -0.048 0.000 2.669 9 N HA -0.144 4.597 4.740 0.001 0.000 0.266 9 N C -1.725 173.753 175.510 -0.053 0.000 1.024 9 N CA 0.313 53.329 53.050 -0.057 0.000 0.766 9 N CB -0.084 38.352 38.487 -0.084 0.000 0.898 9 N HN 0.410 nan 8.380 nan 0.000 0.548 10 P HA -0.059 nan 4.420 nan 0.000 0.225 10 P C 0.902 178.198 177.300 -0.007 0.000 1.156 10 P CA 1.144 64.233 63.100 -0.019 0.000 0.787 10 P CB -0.144 31.549 31.700 -0.011 0.000 0.802 11 S N -0.816 114.878 115.700 -0.010 0.000 2.593 11 S HA 0.383 4.854 4.470 0.001 0.000 0.217 11 S C 1.278 175.881 174.600 0.005 0.000 0.966 11 S CA 0.283 58.482 58.200 -0.001 0.000 0.914 11 S CB -1.025 62.168 63.200 -0.012 0.000 0.776 11 S HN 0.231 nan 8.310 nan 0.000 0.523 12 A N 0.394 123.208 122.820 -0.010 0.000 2.745 12 A HA -0.232 4.089 4.320 0.001 0.000 0.296 12 A C 0.464 178.051 177.584 0.004 0.000 1.500 12 A CA 1.035 53.063 52.037 -0.014 0.000 0.766 12 A CB -2.195 16.821 19.000 0.026 0.000 1.030 12 A HN 0.619 nan 8.150 nan 0.000 0.489 13 R N -0.814 119.681 120.500 -0.010 0.000 2.490 13 R HA 0.616 4.957 4.340 0.001 0.000 0.278 13 R C 0.514 176.818 176.300 0.006 0.000 1.069 13 R CA -0.420 55.679 56.100 -0.001 0.000 1.080 13 R CB 0.351 30.640 30.300 -0.017 0.000 1.030 13 R HN 0.506 nan 8.270 nan 0.000 0.491 14 I N 4.559 125.147 120.570 0.030 0.000 2.662 14 I HA -0.046 4.124 4.170 0.001 0.000 0.285 14 I C 0.409 176.525 176.117 -0.001 0.000 1.161 14 I CA 0.921 62.247 61.300 0.042 0.000 1.415 14 I CB 0.358 38.389 38.000 0.050 0.000 1.385 14 I HN 0.411 nan 8.210 nan 0.000 0.552 15 M N 5.383 124.985 119.600 0.004 0.000 2.409 15 M HA 0.368 4.848 4.480 0.001 0.000 0.329 15 M C -0.228 175.970 176.300 -0.169 0.000 1.180 15 M CA -0.289 54.926 55.300 -0.141 0.000 1.053 15 M CB 1.759 34.234 32.600 -0.208 0.000 1.586 15 M HN 0.448 nan 8.290 nan 0.000 0.461 16 T N 2.314 116.678 114.554 -0.318 0.000 2.824 16 T HA 0.666 5.017 4.350 0.001 0.000 0.282 16 T C -1.124 173.383 174.700 -0.321 0.000 0.993 16 T CA -0.404 61.584 62.100 -0.187 0.000 0.967 16 T CB 0.620 69.458 68.868 -0.051 0.000 0.960 16 T HN 0.269 nan 8.240 nan 0.000 0.441 17 F N 1.574 121.581 119.950 0.096 0.000 2.522 17 F HA 0.549 5.077 4.527 0.002 0.000 0.324 17 F C -0.558 175.261 175.800 0.031 0.000 1.077 17 F CA -1.103 57.031 58.000 0.223 0.000 0.944 17 F CB 1.520 40.746 39.000 0.376 0.000 1.175 17 F HN 0.499 nan 8.300 nan 0.000 0.468 18 Y N 2.576 123.044 120.300 0.280 0.000 2.787 18 Y HA 0.334 4.885 4.550 0.002 0.000 0.352 18 Y C -2.264 173.671 175.900 0.058 0.000 1.027 18 Y CA -2.641 55.515 58.100 0.092 0.000 1.219 18 Y CB 0.091 38.576 38.460 0.041 0.000 1.110 18 Y HN 0.272 nan 8.280 nan 0.000 0.614 19 P HA 0.088 nan 4.420 nan 0.000 0.271 19 P C 0.247 177.471 177.300 -0.127 0.000 1.218 19 P CA -0.116 62.911 63.100 -0.121 0.000 0.780 19 P CB 1.187 32.510 31.700 -0.628 0.000 0.901 20 T N -0.847 113.671 114.554 -0.061 0.000 2.766 20 T HA 0.100 4.451 4.350 0.001 0.000 0.295 20 T C 1.312 175.962 174.700 -0.084 0.000 1.024 20 T CA -0.553 61.511 62.100 -0.060 0.000 1.018 20 T CB 0.278 69.136 68.868 -0.016 0.000 1.002 20 T HN 0.240 nan 8.240 nan 0.000 0.532 21 M N 0.487 120.056 119.600 -0.052 0.000 2.149 21 M HA -0.050 4.431 4.480 0.001 0.000 0.261 21 M C 2.090 178.420 176.300 0.050 0.000 1.064 21 M CA 1.711 57.014 55.300 0.004 0.000 1.102 21 M CB -1.106 31.515 32.600 0.035 0.000 1.369 21 M HN 0.890 nan 8.290 nan 0.000 0.408 22 E N 0.168 120.383 120.200 0.024 0.000 2.051 22 E HA -0.194 4.157 4.350 0.001 0.000 0.192 22 E C 1.772 178.384 176.600 0.021 0.000 0.991 22 E CA 2.035 58.450 56.400 0.025 0.000 0.799 22 E CB -0.272 29.437 29.700 0.015 0.000 0.748 22 E HN 0.683 nan 8.360 nan 0.000 0.449 23 E N -0.987 119.215 120.200 0.003 0.000 2.150 23 E HA -0.123 4.228 4.350 0.001 0.000 0.193 23 E C 1.632 178.207 176.600 -0.042 0.000 0.985 23 E CA 0.889 57.293 56.400 0.007 0.000 0.814 23 E CB -0.256 29.450 29.700 0.010 0.000 0.752 23 E HN 0.280 nan 8.360 nan 0.000 0.466 24 F N 1.359 121.132 119.950 -0.295 0.000 2.325 24 F HA -0.015 4.513 4.527 0.001 0.000 0.299 24 F C 1.930 177.688 175.800 -0.069 0.000 1.090 24 F CA 1.026 58.790 58.000 -0.394 0.000 1.392 24 F CB 0.137 38.792 39.000 -0.575 0.000 1.053 24 F HN -0.201 nan 8.300 nan 0.000 0.521 25 R N -0.085 120.405 120.500 -0.016 0.000 2.120 25 R HA -0.164 4.177 4.340 0.001 0.000 0.234 25 R C 0.565 176.843 176.300 -0.038 0.000 1.123 25 R CA 1.242 57.328 56.100 -0.022 0.000 0.975 25 R CB -0.591 29.727 30.300 0.030 0.000 0.866 25 R HN 0.261 nan 8.270 nan 0.000 0.446 26 N N 0.430 119.119 118.700 -0.017 0.000 2.527 26 N HA 0.008 4.749 4.740 0.001 0.000 0.236 26 N C 0.110 175.576 175.510 -0.073 0.000 0.999 26 N CA -0.341 52.685 53.050 -0.040 0.000 0.935 26 N CB 0.494 38.967 38.487 -0.024 0.000 1.132 26 N HN -0.034 nan 8.380 nan 0.000 0.511 27 F N 3.444 123.163 119.950 -0.384 0.000 2.060 27 F HA -0.173 4.355 4.527 0.002 0.000 0.295 27 F C 2.564 178.035 175.800 -0.550 0.000 1.120 27 F CA 1.991 59.551 58.000 -0.733 0.000 1.205 27 F CB -0.463 37.875 39.000 -1.103 0.000 0.986 27 F HN 0.524 nan 8.300 nan 0.000 0.470 28 S N 0.644 116.065 115.700 -0.465 0.000 2.383 28 S HA -0.262 4.209 4.470 0.001 0.000 0.229 28 S C 2.333 176.725 174.600 -0.347 0.000 1.030 28 S CA 1.231 59.151 58.200 -0.466 0.000 1.002 28 S CB -0.903 62.160 63.200 -0.228 0.000 0.829 28 S HN 0.550 nan 8.310 nan 0.000 0.467 29 R N -0.500 119.875 120.500 -0.209 0.000 2.073 29 R HA -0.111 4.230 4.340 0.001 0.000 0.234 29 R C 2.264 178.511 176.300 -0.088 0.000 1.134 29 R CA 1.600 57.634 56.100 -0.110 0.000 0.952 29 R CB -0.549 29.726 30.300 -0.042 0.000 0.850 29 R HN 0.571 nan 8.270 nan 0.000 0.433 30 Y N 0.849 121.016 120.300 -0.220 0.000 2.242 30 Y HA -0.157 4.393 4.550 0.001 0.000 0.291 30 Y C 2.059 177.838 175.900 -0.202 0.000 1.137 30 Y CA 1.109 59.135 58.100 -0.123 0.000 1.181 30 Y CB 0.030 38.498 38.460 0.014 0.000 0.989 30 Y HN 0.033 nan 8.280 nan 0.000 0.527 31 I N -0.013 120.308 120.570 -0.416 0.000 2.179 31 I HA -0.305 3.866 4.170 0.001 0.000 0.242 31 I C 2.638 178.606 176.117 -0.247 0.000 1.088 31 I CA 1.536 62.587 61.300 -0.415 0.000 1.357 31 I CB -1.953 35.648 38.000 -0.666 0.000 1.051 31 I HN 0.273 nan 8.210 nan 0.000 0.409 32 A N 0.110 122.792 122.820 -0.230 0.000 1.908 32 A HA -0.296 4.025 4.320 0.001 0.000 0.218 32 A C 2.392 179.881 177.584 -0.158 0.000 1.181 32 A CA 1.787 53.732 52.037 -0.155 0.000 0.627 32 A CB -1.193 17.737 19.000 -0.117 0.000 0.818 32 A HN 0.500 nan 8.150 nan 0.000 0.445 33 Y N 1.430 121.541 120.300 -0.314 0.000 2.145 33 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 33 Y C 2.086 177.733 175.900 -0.423 0.000 1.145 33 Y CA 1.913 59.795 58.100 -0.364 0.000 1.148 33 Y CB -0.366 37.801 38.460 -0.488 0.000 0.981 33 Y HN 0.437 nan 8.280 nan 0.000 0.507 34 I N -1.723 118.400 120.570 -0.746 0.000 2.394 34 I HA -0.168 4.003 4.170 0.001 0.000 0.251 34 I C 1.824 177.726 176.117 -0.359 0.000 1.136 34 I CA 1.785 62.560 61.300 -0.875 0.000 1.425 34 I CB -0.616 36.747 38.000 -1.063 0.000 1.079 34 I HN 0.218 nan 8.210 nan 0.000 0.425 35 E N 1.837 121.908 120.200 -0.214 0.000 2.106 35 E HA -0.184 4.167 4.350 0.001 0.000 0.192 35 E C 2.424 178.969 176.600 -0.092 0.000 0.984 35 E CA 1.673 58.009 56.400 -0.108 0.000 0.806 35 E CB -0.123 29.427 29.700 -0.249 0.000 0.750 35 E HN 0.747 nan 8.360 nan 0.000 0.458 36 S N 0.869 116.450 115.700 -0.199 0.000 2.419 36 S HA -0.160 4.310 4.470 0.001 0.000 0.235 36 S C 1.733 176.234 174.600 -0.165 0.000 1.019 36 S CA 0.837 58.939 58.200 -0.164 0.000 0.982 36 S CB -0.014 63.083 63.200 -0.172 0.000 0.789 36 S HN 0.128 nan 8.310 nan 0.000 0.490 37 Q N 0.504 120.158 119.800 -0.243 0.000 2.360 37 Q HA 0.284 4.625 4.340 0.001 0.000 0.202 37 Q C 1.424 177.411 176.000 -0.022 0.000 0.915 37 Q CA 0.653 56.385 55.803 -0.119 0.000 0.943 37 Q CB 0.063 28.756 28.738 -0.076 0.000 1.064 37 Q HN 0.826 nan 8.270 nan 0.000 0.511 38 G N 0.544 109.338 108.800 -0.010 0.000 2.132 38 G HA2 -0.327 3.634 3.960 0.001 0.000 0.234 38 G HA3 -0.327 3.634 3.960 0.001 0.000 0.234 38 G C 0.969 175.739 174.900 -0.218 0.000 0.989 38 G CA 0.515 45.550 45.100 -0.108 0.000 0.676 38 G HN 0.464 nan 8.290 nan 0.000 0.522 39 A N 0.713 123.498 122.820 -0.058 0.000 1.933 39 A HA -0.014 4.307 4.320 0.001 0.000 0.218 39 A C 2.061 179.339 177.584 -0.511 0.000 1.175 39 A CA 2.184 54.189 52.037 -0.053 0.000 0.628 39 A CB -0.739 18.422 19.000 0.268 0.000 0.814 39 A HN 1.273 nan 8.150 nan 0.000 0.444 40 H N -0.403 118.069 119.070 -0.997 0.000 2.489 40 H HA -0.042 4.516 4.556 0.002 0.000 0.293 40 H C 1.752 176.734 175.328 -0.576 0.000 1.066 40 H CA 1.315 56.457 56.048 -1.509 0.000 1.305 40 H CB -0.528 28.609 29.762 -1.041 0.000 1.386 40 H HN 0.526 nan 8.280 nan 0.000 0.551 41 R N 0.701 120.724 120.500 -0.795 0.000 2.120 41 R HA 0.009 4.350 4.340 0.001 0.000 0.234 41 R C 2.567 178.761 176.300 -0.175 0.000 1.123 41 R CA 1.126 56.973 56.100 -0.422 0.000 0.975 41 R CB -0.164 29.917 30.300 -0.365 0.000 0.866 41 R HN 0.429 nan 8.270 nan 0.000 0.446 42 A N -0.075 122.666 122.820 -0.131 0.000 2.014 42 A HA 0.078 4.399 4.320 0.001 0.000 0.218 42 A C 1.819 179.470 177.584 0.112 0.000 1.163 42 A CA 1.388 53.440 52.037 0.024 0.000 0.652 42 A CB -0.306 18.730 19.000 0.060 0.000 0.808 42 A HN 0.474 nan 8.150 nan 0.000 0.449 43 G N -2.245 106.626 108.800 0.119 0.000 2.253 43 G HA2 -0.198 3.763 3.960 0.001 0.000 0.251 43 G HA3 -0.198 3.763 3.960 0.001 0.000 0.251 43 G C 0.083 175.224 174.900 0.402 0.000 0.998 43 G CA 0.390 45.647 45.100 0.261 0.000 0.621 43 G HN 0.776 nan 8.290 nan 0.000 0.524 44 L N 0.078 121.528 121.223 0.378 0.000 2.482 44 L HA 0.739 5.080 4.340 0.001 0.000 0.263 44 L C -0.594 176.456 176.870 0.299 0.000 0.957 44 L CA -0.319 54.656 54.840 0.224 0.000 0.836 44 L CB 2.115 44.222 42.059 0.081 0.000 1.324 44 L HN 0.686 nan 8.230 nan 0.000 0.406 45 A N 3.479 126.452 122.820 0.255 0.000 2.515 45 A HA 0.609 4.930 4.320 0.001 0.000 0.298 45 A C -1.563 176.093 177.584 0.120 0.000 1.059 45 A CA -0.672 51.539 52.037 0.291 0.000 0.698 45 A CB 2.231 21.593 19.000 0.604 0.000 1.289 45 A HN 0.609 nan 8.150 nan 0.000 0.404 46 K N 1.389 121.858 120.400 0.114 0.000 2.185 46 K HA 0.642 4.963 4.320 0.001 0.000 0.269 46 K C -1.526 175.180 176.600 0.178 0.000 0.987 46 K CA -0.352 55.961 56.287 0.044 0.000 0.865 46 K CB 1.313 33.774 32.500 -0.065 0.000 1.090 46 K HN 0.428 nan 8.250 nan 0.000 0.450 47 V N 4.830 124.847 119.914 0.172 0.000 2.407 47 V HA 0.233 4.354 4.120 0.001 0.000 0.291 47 V C -0.559 175.516 176.094 -0.032 0.000 1.018 47 V CA -1.012 61.371 62.300 0.137 0.000 0.842 47 V CB 1.557 33.485 31.823 0.175 0.000 0.996 47 V HN 0.531 nan 8.190 nan 0.000 0.426 48 V N 8.331 128.081 119.914 -0.273 0.000 2.385 48 V HA 0.337 4.458 4.120 0.001 0.000 0.269 48 V C -1.781 174.087 176.094 -0.377 0.000 1.043 48 V CA -1.484 60.600 62.300 -0.361 0.000 0.906 48 V CB 1.380 32.770 31.823 -0.721 0.000 0.995 48 V HN 0.704 nan 8.190 nan 0.000 0.467 49 P HA 0.332 nan 4.420 nan 0.000 0.276 49 P C -2.774 174.207 177.300 -0.532 0.000 1.252 49 P CA -2.049 60.544 63.100 -0.846 0.000 0.802 49 P CB -0.010 31.158 31.700 -0.886 0.000 1.035 50 P HA 0.044 nan 4.420 nan 0.000 0.266 50 P C 1.085 178.334 177.300 -0.085 0.000 1.195 50 P CA 0.412 63.352 63.100 -0.265 0.000 0.768 50 P CB -0.086 31.463 31.700 -0.252 0.000 0.838 51 K N 2.809 123.198 120.400 -0.018 0.000 2.211 51 K HA -0.205 4.115 4.320 0.001 0.000 0.204 51 K C 1.407 178.035 176.600 0.047 0.000 1.047 51 K CA 2.173 58.477 56.287 0.027 0.000 0.935 51 K CB -1.368 31.148 32.500 0.027 0.000 0.728 51 K HN 0.790 nan 8.250 nan 0.000 0.452 52 E N -2.038 118.190 120.200 0.046 0.000 2.511 52 E HA 0.029 4.380 4.350 0.001 0.000 0.196 52 E C 0.485 177.149 176.600 0.106 0.000 1.066 52 E CA -0.239 56.196 56.400 0.058 0.000 0.871 52 E CB -0.263 29.467 29.700 0.050 0.000 0.863 52 E HN 0.693 nan 8.360 nan 0.000 0.520 53 W N 1.464 122.714 121.300 -0.083 0.000 2.417 53 W HA 0.533 5.194 4.660 0.002 0.000 0.317 53 W C -0.590 175.909 176.519 -0.033 0.000 1.121 53 W CA -0.376 56.931 57.345 -0.063 0.000 1.208 53 W CB 0.887 30.256 29.460 -0.152 0.000 1.253 53 W HN -0.156 nan 8.180 nan 0.000 0.533 54 K N 6.132 125.992 120.400 -0.901 0.000 2.535 54 K HA 0.409 4.730 4.320 0.001 0.000 0.251 54 K C -2.680 173.159 176.600 -1.268 0.000 0.942 54 K CA -1.052 54.698 56.287 -0.895 0.000 0.798 54 K CB 1.400 33.681 32.500 -0.366 0.000 1.267 54 K HN 0.448 nan 8.250 nan 0.000 0.434 55 P HA 0.092 nan 4.420 nan 0.000 0.245 55 P C -0.154 176.831 177.300 -0.525 0.000 1.203 55 P CA 0.385 62.898 63.100 -0.979 0.000 0.792 55 P CB 0.495 31.428 31.700 -1.278 0.000 0.997 56 R N -1.244 119.003 120.500 -0.422 0.000 2.594 56 R HA 0.563 4.904 4.340 0.001 0.000 0.265 56 R C 0.552 176.646 176.300 -0.344 0.000 1.070 56 R CA -0.218 55.656 56.100 -0.376 0.000 0.909 56 R CB 0.986 30.939 30.300 -0.579 0.000 1.243 56 R HN -0.216 nan 8.270 nan 0.000 0.455 57 A N 2.071 124.745 122.820 -0.243 0.000 1.858 57 A HA 0.000 4.321 4.320 0.001 0.000 0.216 57 A C 0.561 178.030 177.584 -0.192 0.000 1.190 57 A CA 1.798 53.731 52.037 -0.172 0.000 0.617 57 A CB -0.289 18.643 19.000 -0.112 0.000 0.827 57 A HN 0.804 nan 8.150 nan 0.000 0.443 58 S N -3.806 111.731 115.700 -0.272 0.000 2.565 58 S HA 0.573 5.044 4.470 0.001 0.000 0.269 58 S C -0.792 173.607 174.600 -0.334 0.000 1.153 58 S CA -0.565 57.502 58.200 -0.221 0.000 0.835 58 S CB 0.383 63.536 63.200 -0.077 0.000 1.122 58 S HN 0.262 nan 8.310 nan 0.000 0.462 59 Y N 0.694 120.965 120.300 -0.049 0.000 2.756 59 Y HA 0.342 4.893 4.550 0.002 0.000 0.300 59 Y C 0.597 176.439 175.900 -0.096 0.000 1.113 59 Y CA -0.570 57.490 58.100 -0.067 0.000 1.291 59 Y CB 0.167 38.530 38.460 -0.161 0.000 1.175 59 Y HN 0.604 nan 8.280 nan 0.000 0.534 60 D N -0.206 120.210 120.400 0.027 0.000 2.339 60 D HA -0.063 4.578 4.640 0.001 0.000 0.217 60 D C 0.773 177.082 176.300 0.016 0.000 1.050 60 D CA 0.698 54.705 54.000 0.011 0.000 0.856 60 D CB 0.075 40.874 40.800 -0.002 0.000 0.922 60 D HN 0.489 nan 8.370 nan 0.000 0.518 61 D N 0.110 120.523 120.400 0.022 0.000 2.424 61 D HA 0.015 4.656 4.640 0.001 0.000 0.220 61 D C 1.412 177.740 176.300 0.047 0.000 1.150 61 D CA -0.160 53.853 54.000 0.022 0.000 0.831 61 D CB -0.683 40.119 40.800 0.004 0.000 0.981 61 D HN 0.382 nan 8.370 nan 0.000 0.500 62 I N -4.202 116.416 120.570 0.079 0.000 4.082 62 I HA 0.316 4.487 4.170 0.001 0.000 0.337 62 I C 0.557 176.723 176.117 0.081 0.000 1.352 62 I CA -0.264 61.103 61.300 0.111 0.000 1.097 62 I CB 0.431 38.560 38.000 0.215 0.000 1.048 62 I HN -0.391 nan 8.210 nan 0.000 0.393 63 D N 2.349 122.783 120.400 0.057 0.000 2.190 63 D HA -0.194 4.447 4.640 0.001 0.000 0.200 63 D C 1.349 177.653 176.300 0.006 0.000 0.992 63 D CA 1.528 55.548 54.000 0.033 0.000 0.854 63 D CB -0.062 40.751 40.800 0.021 0.000 0.936 63 D HN 0.421 nan 8.370 nan 0.000 0.462 64 D N -0.551 119.854 120.400 0.008 0.000 2.349 64 D HA 0.012 4.653 4.640 0.001 0.000 0.215 64 D C 0.378 176.671 176.300 -0.011 0.000 1.016 64 D CA -0.200 53.799 54.000 -0.003 0.000 0.870 64 D CB -0.088 40.714 40.800 0.003 0.000 0.917 64 D HN 0.125 nan 8.370 nan 0.000 0.524 65 L N 1.491 122.709 121.223 -0.009 0.000 2.559 65 L HA -0.009 4.332 4.340 0.001 0.000 0.274 65 L C -0.295 176.530 176.870 -0.075 0.000 1.205 65 L CA 0.146 54.975 54.840 -0.017 0.000 0.907 65 L CB 0.579 42.653 42.059 0.025 0.000 1.153 65 L HN -0.255 nan 8.230 nan 0.000 0.490 66 V N 7.205 127.087 119.914 -0.053 0.000 2.530 66 V HA 0.218 4.339 4.120 0.001 0.000 0.282 66 V C 0.485 176.521 176.094 -0.096 0.000 1.048 66 V CA -0.280 61.979 62.300 -0.067 0.000 0.997 66 V CB 1.014 32.815 31.823 -0.037 0.000 0.987 66 V HN 0.554 nan 8.190 nan 0.000 0.477 67 I N 7.680 128.170 120.570 -0.133 0.000 2.310 67 I HA 0.269 4.440 4.170 0.001 0.000 0.287 67 I C -1.427 174.637 176.117 -0.089 0.000 1.073 67 I CA -1.605 59.611 61.300 -0.140 0.000 1.216 67 I CB 1.655 39.521 38.000 -0.222 0.000 1.415 67 I HN 0.494 nan 8.210 nan 0.000 0.480 68 P HA -0.038 nan 4.420 nan 0.000 0.225 68 P C 0.449 177.720 177.300 -0.049 0.000 1.156 68 P CA 0.680 63.748 63.100 -0.054 0.000 0.787 68 P CB 0.464 32.134 31.700 -0.050 0.000 0.802 69 A N -0.578 122.201 122.820 -0.068 0.000 3.410 69 A HA 0.499 4.820 4.320 0.001 0.000 0.276 69 A C -2.759 174.794 177.584 -0.051 0.000 0.995 69 A CA -1.223 50.781 52.037 -0.055 0.000 0.934 69 A CB -0.006 18.951 19.000 -0.071 0.000 1.191 69 A HN -0.018 nan 8.150 nan 0.000 0.511 70 P HA 0.401 nan 4.420 nan 0.000 0.269 70 P C -0.334 176.997 177.300 0.052 0.000 1.215 70 P CA 0.156 63.272 63.100 0.027 0.000 0.780 70 P CB 0.621 32.377 31.700 0.093 0.000 0.898 71 I N -1.572 119.052 120.570 0.090 0.000 2.436 71 I HA 0.496 4.667 4.170 0.001 0.000 0.289 71 I C -0.298 175.897 176.117 0.131 0.000 1.010 71 I CA -1.225 60.134 61.300 0.098 0.000 1.098 71 I CB 1.965 40.018 38.000 0.088 0.000 1.266 71 I HN 0.183 nan 8.210 nan 0.000 0.434 72 Q N 5.112 124.972 119.800 0.100 0.000 2.279 72 Q HA 0.291 4.632 4.340 0.001 0.000 0.256 72 Q C -0.912 175.145 176.000 0.095 0.000 0.937 72 Q CA -0.404 55.453 55.803 0.090 0.000 0.933 72 Q CB 1.114 29.897 28.738 0.074 0.000 1.189 72 Q HN 0.681 nan 8.270 nan 0.000 0.417 73 Q N 4.178 124.028 119.800 0.083 0.000 2.421 73 Q HA 0.273 4.614 4.340 0.001 0.000 0.242 73 Q C -0.865 175.167 176.000 0.053 0.000 1.024 73 Q CA -0.381 55.465 55.803 0.071 0.000 0.891 73 Q CB 0.903 29.667 28.738 0.042 0.000 1.222 73 Q HN 0.489 nan 8.270 nan 0.000 0.483 74 L N 3.848 125.130 121.223 0.098 0.000 2.265 74 L HA 0.403 4.744 4.340 0.001 0.000 0.288 74 L C -0.309 176.644 176.870 0.138 0.000 1.058 74 L CA -0.290 54.611 54.840 0.101 0.000 0.809 74 L CB 1.330 43.456 42.059 0.113 0.000 1.179 74 L HN 0.344 nan 8.230 nan 0.000 0.429 75 V N 2.926 122.876 119.914 0.059 0.000 2.459 75 V HA 0.473 4.594 4.120 0.001 0.000 0.295 75 V C 0.241 176.407 176.094 0.121 0.000 1.029 75 V CA -0.551 61.788 62.300 0.065 0.000 0.874 75 V CB 2.011 33.756 31.823 -0.130 0.000 0.985 75 V HN 0.811 nan 8.190 nan 0.000 0.438 76 T N 2.958 117.663 114.554 0.251 0.000 2.824 76 T HA 0.843 5.194 4.350 0.001 0.000 0.282 76 T C -0.135 174.745 174.700 0.300 0.000 0.993 76 T CA 0.519 62.763 62.100 0.240 0.000 0.967 76 T CB 1.089 70.090 68.868 0.223 0.000 0.960 76 T HN 1.496 nan 8.240 nan 0.000 0.441 77 G N 3.153 112.087 108.800 0.223 0.000 2.356 77 G HA2 0.476 4.437 3.960 0.001 0.000 0.288 77 G HA3 0.476 4.437 3.960 0.001 0.000 0.288 77 G C -1.860 172.951 174.900 -0.149 0.000 1.302 77 G CA -0.136 44.952 45.100 -0.020 0.000 0.887 77 G HN 1.041 nan 8.290 nan 0.000 0.521 78 Q N -2.221 117.267 119.800 -0.521 0.000 2.687 78 Q HA 0.576 4.917 4.340 0.001 0.000 0.295 78 Q C 0.132 175.821 176.000 -0.518 0.000 0.920 78 Q CA 0.116 55.696 55.803 -0.371 0.000 0.766 78 Q CB 1.268 29.926 28.738 -0.134 0.000 1.467 78 Q HN 2.558 nan 8.270 nan 0.000 0.415 79 S N -1.063 114.476 115.700 -0.268 0.000 3.698 79 S HA -0.177 4.294 4.470 0.001 0.000 0.338 79 S C 0.976 175.389 174.600 -0.313 0.000 1.089 79 S CA 1.748 59.813 58.200 -0.225 0.000 0.991 79 S CB -2.354 60.719 63.200 -0.212 0.000 0.909 79 S HN 2.553 nan 8.310 nan 0.000 0.485 80 G N -0.617 108.004 108.800 -0.298 0.000 2.184 80 G HA2 -0.247 3.714 3.960 0.001 0.000 0.264 80 G HA3 -0.247 3.714 3.960 0.001 0.000 0.264 80 G C -0.076 174.596 174.900 -0.380 0.000 0.975 80 G CA 0.413 45.376 45.100 -0.228 0.000 0.642 80 G HN 1.442 nan 8.290 nan 0.000 0.536 81 L N -0.364 120.373 121.223 -0.811 0.000 2.376 81 L HA 0.806 5.147 4.340 0.001 0.000 0.275 81 L C -0.612 175.830 176.870 -0.714 0.000 0.987 81 L CA -0.994 53.502 54.840 -0.573 0.000 0.828 81 L CB 1.484 43.159 42.059 -0.640 0.000 1.249 81 L HN 0.030 nan 8.230 nan 0.000 0.409 82 F N -0.059 120.011 119.950 0.201 0.000 2.601 82 F HA 0.568 5.096 4.527 0.001 0.000 0.309 82 F C 0.056 175.962 175.800 0.176 0.000 1.089 82 F CA -0.714 57.386 58.000 0.166 0.000 0.940 82 F CB 2.562 41.621 39.000 0.098 0.000 1.273 82 F HN 0.157 nan 8.300 nan 0.000 0.450 83 T N 1.509 116.248 114.554 0.307 0.000 2.792 83 T HA 0.300 4.651 4.350 0.001 0.000 0.280 83 T C -0.968 173.774 174.700 0.070 0.000 0.990 83 T CA -0.669 61.489 62.100 0.097 0.000 0.960 83 T CB 1.489 70.377 68.868 0.034 0.000 0.939 83 T HN 0.554 nan 8.240 nan 0.000 0.439 84 Q N 2.842 122.611 119.800 -0.052 0.000 2.314 84 Q HA 0.391 4.732 4.340 0.001 0.000 0.259 84 Q C -1.521 174.386 176.000 -0.155 0.000 0.951 84 Q CA -0.617 55.176 55.803 -0.016 0.000 0.909 84 Q CB 0.639 29.383 28.738 0.009 0.000 1.236 84 Q HN 0.629 nan 8.270 nan 0.000 0.444 85 Y N 2.336 122.667 120.300 0.051 0.000 2.360 85 Y HA 0.310 4.861 4.550 0.001 0.000 0.337 85 Y C -0.194 175.734 175.900 0.047 0.000 1.039 85 Y CA -0.633 57.495 58.100 0.047 0.000 1.109 85 Y CB 1.553 40.038 38.460 0.042 0.000 1.201 85 Y HN 0.585 nan 8.280 nan 0.000 0.458 86 N N 4.100 122.903 118.700 0.170 0.000 2.457 86 N HA 0.455 5.196 4.740 0.001 0.000 0.250 86 N C -1.289 174.288 175.510 0.113 0.000 0.982 86 N CA -0.389 52.733 53.050 0.121 0.000 0.941 86 N CB 0.997 39.536 38.487 0.086 0.000 1.120 86 N HN 0.446 nan 8.380 nan 0.000 0.505 87 I N 2.063 122.694 120.570 0.101 0.000 2.307 87 I HA 0.118 4.289 4.170 0.001 0.000 0.289 87 I C 0.323 176.478 176.117 0.065 0.000 1.021 87 I CA -0.516 60.831 61.300 0.079 0.000 1.224 87 I CB 1.146 39.189 38.000 0.072 0.000 1.376 87 I HN 0.414 nan 8.210 nan 0.000 0.470 88 Q N 6.925 126.756 119.800 0.051 0.000 2.304 88 Q HA 0.221 4.562 4.340 0.001 0.000 0.260 88 Q C -0.745 175.277 176.000 0.036 0.000 0.965 88 Q CA -0.162 55.664 55.803 0.038 0.000 0.898 88 Q CB 1.014 29.767 28.738 0.024 0.000 1.196 88 Q HN 0.482 nan 8.270 nan 0.000 0.402 89 K N 1.664 122.087 120.400 0.037 0.000 2.245 89 K HA 0.335 4.656 4.320 0.001 0.000 0.234 89 K C -0.508 176.108 176.600 0.026 0.000 1.021 89 K CA -0.766 55.543 56.287 0.036 0.000 0.898 89 K CB 1.293 33.822 32.500 0.047 0.000 1.163 89 K HN 0.295 nan 8.250 nan 0.000 0.459 90 K N 0.549 120.963 120.400 0.024 0.000 2.319 90 K HA 0.219 4.539 4.320 0.001 0.000 0.265 90 K C 0.135 176.744 176.600 0.014 0.000 1.000 90 K CA -0.221 56.076 56.287 0.016 0.000 0.943 90 K CB 0.719 33.229 32.500 0.016 0.000 0.950 90 K HN 0.750 nan 8.250 nan 0.000 0.485 91 A N 2.603 125.425 122.820 0.003 0.000 2.587 91 A HA 0.292 4.613 4.320 0.001 0.000 0.233 91 A C 0.455 178.039 177.584 0.001 0.000 1.049 91 A CA 0.692 52.725 52.037 -0.006 0.000 0.754 91 A CB -0.556 18.436 19.000 -0.013 0.000 0.977 91 A HN 0.876 nan 8.150 nan 0.000 0.509 92 M N 1.349 120.946 119.600 -0.004 0.000 2.569 92 M HA 0.651 5.132 4.480 0.001 0.000 0.279 92 M C -0.320 175.963 176.300 -0.027 0.000 1.253 92 M CA -0.330 54.973 55.300 0.005 0.000 0.867 92 M CB 1.793 34.422 32.600 0.049 0.000 1.727 92 M HN 0.747 nan 8.290 nan 0.000 0.467 93 T N -0.759 113.782 114.554 -0.022 0.000 2.899 93 T HA 0.406 4.757 4.350 0.001 0.000 0.284 93 T C 1.054 175.712 174.700 -0.069 0.000 1.004 93 T CA -0.749 61.319 62.100 -0.054 0.000 1.043 93 T CB 1.422 70.273 68.868 -0.028 0.000 1.013 93 T HN 0.526 nan 8.240 nan 0.000 0.518 94 V N 2.010 121.834 119.914 -0.149 0.000 2.380 94 V HA -0.193 3.928 4.120 0.001 0.000 0.251 94 V C 3.506 179.613 176.094 0.020 0.000 1.063 94 V CA 2.689 64.897 62.300 -0.153 0.000 1.055 94 V CB -1.748 29.962 31.823 -0.188 0.000 0.657 94 V HN 1.034 nan 8.190 nan 0.000 0.455 95 R N 0.007 120.507 120.500 -0.000 0.000 2.073 95 R HA -0.211 4.130 4.340 0.001 0.000 0.234 95 R C 2.092 178.385 176.300 -0.013 0.000 1.134 95 R CA 1.936 58.031 56.100 -0.008 0.000 0.952 95 R CB -1.104 nan 30.300 nan 0.000 0.850 95 R HN 0.693 nan 8.270 nan 0.000 0.433 96 E N -0.917 119.288 120.200 0.008 0.000 2.110 96 E HA -0.098 4.253 4.350 0.001 0.000 0.193 96 E C 1.796 178.410 176.600 0.024 0.000 0.988 96 E CA 1.329 57.736 56.400 0.011 0.000 0.804 96 E CB -0.216 29.497 29.700 0.021 0.000 0.745 96 E HN 0.636 nan 8.360 nan 0.000 0.458 97 F N 1.315 121.217 119.950 -0.080 0.000 2.128 97 F HA -0.062 4.465 4.527 0.001 0.000 0.295 97 F C 2.431 178.174 175.800 -0.094 0.000 1.100 97 F CA 1.295 59.262 58.000 -0.055 0.000 1.260 97 F CB 0.079 39.065 39.000 -0.024 0.000 1.009 97 F HN -0.236 nan 8.300 nan 0.000 0.476 98 R N 0.712 121.161 120.500 -0.086 0.000 2.096 98 R HA -0.203 4.138 4.340 0.001 0.000 0.235 98 R C 2.368 178.435 176.300 -0.388 0.000 1.127 98 R CA 1.777 57.541 56.100 -0.560 0.000 0.968 98 R CB -0.326 29.537 30.300 -0.727 0.000 0.861 98 R HN 0.273 nan 8.270 nan 0.000 0.440 99 K N 0.500 120.769 120.400 -0.217 0.000 2.009 99 K HA -0.145 4.176 4.320 0.001 0.000 0.210 99 K C 2.069 178.599 176.600 -0.117 0.000 1.049 99 K CA 1.976 58.182 56.287 -0.134 0.000 0.929 99 K CB -0.168 32.285 32.500 -0.077 0.000 0.714 99 K HN 0.172 nan 8.250 nan 0.000 0.440 100 I N 0.927 121.406 120.570 -0.151 0.000 2.151 100 I HA -0.335 3.836 4.170 0.001 0.000 0.243 100 I C 2.489 178.523 176.117 -0.139 0.000 1.080 100 I CA 1.426 62.644 61.300 -0.136 0.000 1.339 100 I CB -0.510 37.328 38.000 -0.269 0.000 1.039 100 I HN 0.292 nan 8.210 nan 0.000 0.409 101 A N 0.952 123.573 122.820 -0.332 0.000 1.917 101 A HA -0.219 4.102 4.320 0.001 0.000 0.219 101 A C 1.948 179.549 177.584 0.029 0.000 1.182 101 A CA 2.149 54.078 52.037 -0.181 0.000 0.633 101 A CB -0.611 18.294 19.000 -0.158 0.000 0.819 101 A HN 0.474 nan 8.150 nan 0.000 0.448 102 N N 0.181 118.863 118.700 -0.031 0.000 2.353 102 N HA 0.015 4.756 4.740 0.001 0.000 0.185 102 N C 0.676 176.210 175.510 0.040 0.000 1.098 102 N CA 0.739 53.802 53.050 0.022 0.000 0.872 102 N CB -0.161 38.310 38.487 -0.027 0.000 0.970 102 N HN 0.589 nan 8.380 nan 0.000 0.467 103 S N -0.021 115.713 115.700 0.056 0.000 2.573 103 S HA 0.126 4.597 4.470 0.001 0.000 0.277 103 S C 1.323 175.952 174.600 0.047 0.000 1.346 103 S CA 0.235 58.468 58.200 0.055 0.000 1.034 103 S CB 0.559 63.813 63.200 0.090 0.000 0.879 103 S HN 0.378 nan 8.310 nan 0.000 0.528 104 D N 1.393 121.798 120.400 0.008 0.000 2.172 104 D HA -0.201 4.440 4.640 0.001 0.000 0.196 104 D C 1.808 178.081 176.300 -0.044 0.000 0.999 104 D CA 1.924 55.916 54.000 -0.014 0.000 0.856 104 D CB -0.648 40.136 40.800 -0.026 0.000 0.934 104 D HN 0.783 nan 8.370 nan 0.000 0.453 105 K N -1.766 118.570 120.400 -0.107 0.000 2.097 105 K HA -0.048 4.272 4.320 0.001 0.000 0.205 105 K C 1.151 177.551 176.600 -0.333 0.000 1.050 105 K CA 1.206 57.313 56.287 -0.299 0.000 0.938 105 K CB -0.116 32.074 32.500 -0.518 0.000 0.718 105 K HN 0.633 nan 8.250 nan 0.000 0.442 106 Y N -0.395 119.946 120.300 0.069 0.000 2.453 106 Y HA 0.134 4.684 4.550 0.001 0.000 0.247 106 Y C 0.878 176.902 175.900 0.208 0.000 1.124 106 Y CA -0.944 57.231 58.100 0.125 0.000 1.243 106 Y CB 0.279 38.770 38.460 0.052 0.000 1.213 106 Y HN 0.140 nan 8.280 nan 0.000 0.523 107 C N 0.628 120.070 119.300 0.238 0.000 2.656 107 C HA 0.358 4.819 4.460 0.001 0.000 0.391 107 C C 1.059 176.065 174.990 0.027 0.000 1.300 107 C CA -0.832 58.289 59.018 0.171 0.000 2.302 107 C CB 0.062 27.856 27.740 0.090 0.000 2.655 107 C HN 0.310 nan 8.230 nan 0.000 0.656 108 T N 4.649 119.162 114.554 -0.068 0.000 2.866 108 T HA 0.221 4.571 4.350 0.001 0.000 0.293 108 T C -1.682 172.763 174.700 -0.425 0.000 1.005 108 T CA 0.182 61.996 62.100 -0.476 0.000 1.162 108 T CB -0.412 68.356 68.868 -0.167 0.000 0.968 108 T HN 0.771 nan 8.240 nan 0.000 0.530 109 P HA 0.152 nan 4.420 nan 0.000 0.270 109 P C 0.130 177.372 177.300 -0.097 0.000 1.223 109 P CA -0.449 62.471 63.100 -0.300 0.000 0.785 109 P CB 0.677 32.189 31.700 -0.313 0.000 0.923 110 R N 1.270 121.752 120.500 -0.029 0.000 2.590 110 R HA 0.281 4.622 4.340 0.001 0.000 0.274 110 R C -0.216 176.148 176.300 0.107 0.000 1.061 110 R CA 0.435 56.544 56.100 0.014 0.000 1.081 110 R CB -0.004 30.278 30.300 -0.029 0.000 0.984 110 R HN 0.627 nan 8.270 nan 0.000 0.448 111 Y N -2.160 118.097 120.300 -0.071 0.000 2.624 111 Y HA 0.299 4.850 4.550 0.001 0.000 0.334 111 Y C -0.014 175.883 175.900 -0.005 0.000 1.155 111 Y CA -0.998 57.074 58.100 -0.047 0.000 1.046 111 Y CB 1.239 39.655 38.460 -0.073 0.000 1.316 111 Y HN 0.446 nan 8.280 nan 0.000 0.457 112 S N 0.446 116.166 115.700 0.032 0.000 2.297 112 S HA 0.088 4.559 4.470 0.001 0.000 0.200 112 S C 0.180 174.824 174.600 0.074 0.000 1.011 112 S CA 0.733 58.924 58.200 -0.016 0.000 0.938 112 S CB -0.509 62.716 63.200 0.041 0.000 0.924 112 S HN 0.799 nan 8.310 nan 0.000 0.504 113 E N -0.029 120.306 120.200 0.225 0.000 2.232 113 E HA 0.219 4.570 4.350 0.001 0.000 0.265 113 E C 0.558 177.430 176.600 0.453 0.000 1.001 113 E CA -0.677 55.907 56.400 0.306 0.000 0.870 113 E CB 0.470 30.304 29.700 0.223 0.000 1.175 113 E HN 0.402 nan 8.360 nan 0.000 0.407 114 F N 1.111 121.251 119.950 0.318 0.000 2.154 114 F HA -0.214 4.313 4.527 0.001 0.000 0.301 114 F C 2.076 177.988 175.800 0.186 0.000 1.087 114 F CA 2.126 60.268 58.000 0.238 0.000 1.274 114 F CB 0.078 39.218 39.000 0.233 0.000 1.009 114 F HN 0.689 nan 8.300 nan 0.000 0.485 115 E N 0.168 120.412 120.200 0.074 0.000 2.097 115 E HA -0.317 4.034 4.350 0.001 0.000 0.196 115 E C 2.231 178.797 176.600 -0.057 0.000 1.000 115 E CA 1.662 58.060 56.400 -0.004 0.000 0.804 115 E CB -0.278 29.517 29.700 0.158 0.000 0.740 115 E HN 0.672 nan 8.360 nan 0.000 0.454 116 E N -0.054 120.157 120.200 0.019 0.000 2.072 116 E HA -0.198 4.153 4.350 0.001 0.000 0.191 116 E C 2.171 178.728 176.600 -0.071 0.000 0.985 116 E CA 0.738 57.157 56.400 0.032 0.000 0.801 116 E CB -0.006 29.770 29.700 0.126 0.000 0.750 116 E HN 0.170 nan 8.360 nan 0.000 0.452 117 L N 1.367 122.444 121.223 -0.243 0.000 2.141 117 L HA -0.134 4.207 4.340 0.001 0.000 0.209 117 L C 2.175 178.882 176.870 -0.271 0.000 1.094 117 L CA 1.760 56.327 54.840 -0.456 0.000 0.763 117 L CB -0.261 41.187 42.059 -1.018 0.000 0.908 117 L HN 0.144 nan 8.230 nan 0.000 0.437 118 E N -0.676 119.290 120.200 -0.390 0.000 2.072 118 E HA -0.234 4.117 4.350 0.001 0.000 0.191 118 E C 2.301 178.959 176.600 0.098 0.000 0.985 118 E CA 0.875 57.175 56.400 -0.166 0.000 0.801 118 E CB -0.026 29.495 29.700 -0.297 0.000 0.750 118 E HN 0.466 nan 8.360 nan 0.000 0.452 119 R N 0.394 120.935 120.500 0.069 0.000 2.081 119 R HA -0.122 4.219 4.340 0.001 0.000 0.235 119 R C 2.466 178.822 176.300 0.094 0.000 1.131 119 R CA 1.619 57.795 56.100 0.127 0.000 0.960 119 R CB -0.116 30.235 30.300 0.085 0.000 0.856 119 R HN 0.090 nan 8.270 nan 0.000 0.436 120 K N -0.448 119.984 120.400 0.054 0.000 2.097 120 K HA -0.202 4.119 4.320 0.001 0.000 0.206 120 K C 1.972 178.620 176.600 0.080 0.000 1.049 120 K CA 1.445 57.784 56.287 0.086 0.000 0.933 120 K CB -0.286 32.258 32.500 0.074 0.000 0.717 120 K HN 0.171 nan 8.250 nan 0.000 0.442 121 Y N 0.044 120.256 120.300 -0.147 0.000 2.097 121 Y HA -0.274 4.277 4.550 0.001 0.000 0.282 121 Y C 1.583 177.063 175.900 -0.700 0.000 1.152 121 Y CA 1.657 59.355 58.100 -0.669 0.000 1.136 121 Y CB -0.452 37.124 38.460 -1.472 0.000 0.975 121 Y HN 0.097 nan 8.280 nan 0.000 0.498 122 W N 0.844 121.904 121.300 -0.401 0.000 2.519 122 W HA -0.032 4.629 4.660 0.002 0.000 0.266 122 W C 2.532 178.851 176.519 -0.334 0.000 1.253 122 W CA 1.097 58.186 57.345 -0.426 0.000 1.274 122 W CB -0.064 29.320 29.460 -0.127 0.000 1.114 122 W HN -0.002 nan 8.180 nan 0.000 0.596 123 K N 0.188 120.557 120.400 -0.050 0.000 2.186 123 K HA -0.051 4.270 4.320 0.001 0.000 0.202 123 K C 1.136 177.679 176.600 -0.095 0.000 1.052 123 K CA 1.049 57.335 56.287 -0.002 0.000 0.965 123 K CB -0.053 32.494 32.500 0.078 0.000 0.746 123 K HN 0.039 nan 8.250 nan 0.000 0.457 124 N N 1.148 119.724 118.700 -0.206 0.000 2.184 124 N HA 0.019 4.760 4.740 0.001 0.000 0.206 124 N C 1.484 176.701 175.510 -0.488 0.000 1.151 124 N CA 0.110 53.074 53.050 -0.143 0.000 0.878 124 N CB 0.616 39.164 38.487 0.102 0.000 1.014 124 N HN 0.280 nan 8.380 nan 0.000 0.512 125 L N -0.246 120.496 121.223 -0.803 0.000 2.275 125 L HA 0.067 4.408 4.340 0.001 0.000 0.215 125 L C 1.867 178.316 176.870 -0.702 0.000 1.119 125 L CA 1.377 55.657 54.840 -0.934 0.000 0.790 125 L CB -0.980 40.202 42.059 -1.462 0.000 0.919 125 L HN -0.056 nan 8.230 nan 0.000 0.443 126 T N -3.034 111.055 114.554 -0.775 0.000 3.129 126 T HA 0.221 4.572 4.350 0.001 0.000 0.251 126 T C 0.348 174.801 174.700 -0.411 0.000 1.117 126 T CA -0.283 61.480 62.100 -0.562 0.000 1.034 126 T CB -0.645 67.934 68.868 -0.481 0.000 0.968 126 T HN 0.310 nan 8.240 nan 0.000 0.526 127 F N 1.141 121.025 119.950 -0.109 0.000 2.507 127 F HA 0.495 5.023 4.527 0.001 0.000 0.327 127 F C 0.744 176.513 175.800 -0.053 0.000 1.068 127 F CA -1.413 56.551 58.000 -0.060 0.000 0.965 127 F CB 0.843 39.815 39.000 -0.047 0.000 1.192 127 F HN -0.050 nan 8.300 nan 0.000 0.476 128 N N 1.813 120.625 118.700 0.186 0.000 2.642 128 N HA -0.137 4.603 4.740 0.001 0.000 0.269 128 N C -2.684 172.911 175.510 0.142 0.000 1.073 128 N CA -0.293 52.825 53.050 0.114 0.000 0.748 128 N CB -0.638 37.893 38.487 0.073 0.000 0.894 128 N HN 0.133 nan 8.380 nan 0.000 0.548 129 P HA 0.113 nan 4.420 nan 0.000 0.262 129 P C -2.489 174.908 177.300 0.161 0.000 1.199 129 P CA -0.568 62.589 63.100 0.096 0.000 0.763 129 P CB 0.407 32.157 31.700 0.083 0.000 0.790 130 P HA 0.343 nan 4.420 nan 0.000 0.279 130 P C -0.329 176.949 177.300 -0.038 0.000 1.276 130 P CA -0.429 62.669 63.100 -0.003 0.000 0.801 130 P CB 1.121 32.790 31.700 -0.052 0.000 1.127 131 I N 0.581 121.087 120.570 -0.106 0.000 2.378 131 I HA 0.255 4.426 4.170 0.001 0.000 0.291 131 I C -0.361 175.967 176.117 0.352 0.000 0.992 131 I CA -0.861 60.484 61.300 0.075 0.000 1.154 131 I CB 1.092 39.086 38.000 -0.011 0.000 1.315 131 I HN 0.254 nan 8.210 nan 0.000 0.448 132 Y N 4.458 124.891 120.300 0.221 0.000 2.331 132 Y HA 0.499 5.050 4.550 0.002 0.000 0.338 132 Y C 0.678 176.669 175.900 0.153 0.000 0.976 132 Y CA -1.966 56.281 58.100 0.244 0.000 1.137 132 Y CB 1.900 40.448 38.460 0.148 0.000 1.172 132 Y HN 0.604 nan 8.280 nan 0.000 0.478 133 G N 4.983 113.872 108.800 0.149 0.000 3.316 133 G HA2 0.451 4.412 3.960 0.001 0.000 0.255 133 G HA3 0.451 4.412 3.960 0.001 0.000 0.255 133 G C -0.055 174.659 174.900 -0.310 0.000 0.880 133 G CA 0.068 45.030 45.100 -0.230 0.000 1.956 133 G HN 0.774 nan 8.290 nan 0.000 0.634 134 A N 0.967 123.508 122.820 -0.465 0.000 2.279 134 A HA 0.596 4.917 4.320 0.001 0.000 0.303 134 A C 0.703 177.836 177.584 -0.752 0.000 1.108 134 A CA -0.324 51.272 52.037 -0.735 0.000 0.830 134 A CB 0.447 19.035 19.000 -0.686 0.000 1.106 134 A HN 0.483 nan 8.150 nan 0.000 0.493 135 D N -0.771 118.888 120.400 -1.234 0.000 2.800 135 D HA -0.126 4.515 4.640 0.001 0.000 0.232 135 D C -0.333 175.261 176.300 -1.177 0.000 1.137 135 D CA 1.180 54.259 54.000 -1.534 0.000 0.718 135 D CB -2.064 38.133 40.800 -1.005 0.000 1.084 135 D HN 0.321 nan 8.370 nan 0.000 0.432 136 V N 1.033 120.476 119.914 -0.786 0.000 2.432 136 V HA 0.113 4.234 4.120 0.001 0.000 0.271 136 V C 0.987 176.963 176.094 -0.196 0.000 1.046 136 V CA -0.789 61.297 62.300 -0.357 0.000 0.945 136 V CB 1.160 32.913 31.823 -0.117 0.000 0.992 136 V HN 0.123 nan 8.190 nan 0.000 0.471 137 N N 4.339 123.003 118.700 -0.061 0.000 2.440 137 N HA 0.440 5.181 4.740 0.001 0.000 0.265 137 N C 0.429 175.985 175.510 0.077 0.000 1.239 137 N CA 0.986 54.101 53.050 0.107 0.000 0.909 137 N CB 1.298 39.842 38.487 0.095 0.000 1.066 137 N HN 1.075 nan 8.380 nan 0.000 0.474 138 G N 0.800 109.660 108.800 0.101 0.000 2.356 138 G HA2 0.174 4.135 3.960 0.001 0.000 0.300 138 G HA3 0.174 4.135 3.960 0.001 0.000 0.300 138 G C -1.492 173.471 174.900 0.105 0.000 1.331 138 G CA -0.795 44.357 45.100 0.086 0.000 0.905 138 G HN 0.396 nan 8.290 nan 0.000 0.587 139 T N 0.004 114.627 114.554 0.115 0.000 2.906 139 T HA 0.619 4.970 4.350 0.001 0.000 0.295 139 T C 0.780 175.578 174.700 0.163 0.000 1.061 139 T CA -0.662 61.543 62.100 0.176 0.000 1.000 139 T CB 1.993 70.960 68.868 0.165 0.000 1.103 139 T HN 0.527 nan 8.240 nan 0.000 0.486 140 L N 0.075 121.408 121.223 0.183 0.000 2.693 140 L HA 0.334 4.675 4.340 0.001 0.000 0.235 140 L C -0.336 176.596 176.870 0.102 0.000 1.127 140 L CA -0.302 54.562 54.840 0.040 0.000 0.914 140 L CB -0.035 41.887 42.059 -0.228 0.000 1.193 140 L HN 0.590 nan 8.230 nan 0.000 0.502 141 Y N 1.814 122.172 120.300 0.097 0.000 2.511 141 Y HA 0.030 4.581 4.550 0.001 0.000 0.332 141 Y C 1.027 176.918 175.900 -0.014 0.000 1.177 141 Y CA -0.269 57.865 58.100 0.058 0.000 1.422 141 Y CB 0.247 38.752 38.460 0.074 0.000 1.271 141 Y HN 0.089 nan 8.280 nan 0.000 0.550 142 E N 1.751 121.975 120.200 0.040 0.000 2.383 142 E HA 0.115 4.466 4.350 0.001 0.000 0.264 142 E C 1.133 177.758 176.600 0.042 0.000 1.050 142 E CA 0.265 56.691 56.400 0.044 0.000 0.896 142 E CB 0.668 30.421 29.700 0.087 0.000 0.982 142 E HN 0.758 nan 8.360 nan 0.000 0.424 143 K N 2.823 123.293 120.400 0.116 0.000 2.103 143 K HA -0.184 4.137 4.320 0.001 0.000 0.207 143 K C 1.692 178.339 176.600 0.080 0.000 1.048 143 K CA 2.169 58.511 56.287 0.093 0.000 0.930 143 K CB -1.083 31.474 32.500 0.095 0.000 0.716 143 K HN 0.729 nan 8.250 nan 0.000 0.444 144 H N -0.892 118.202 119.070 0.040 0.000 2.547 144 H HA 0.122 4.679 4.556 0.001 0.000 0.272 144 H C 0.219 175.588 175.328 0.070 0.000 0.989 144 H CA 0.456 56.528 56.048 0.039 0.000 1.214 144 H CB -0.982 28.793 29.762 0.022 0.000 1.389 144 H HN 0.099 nan 8.280 nan 0.000 0.577 145 V N 3.907 123.542 119.914 -0.464 0.000 2.425 145 V HA -0.072 4.049 4.120 0.001 0.000 0.276 145 V C 0.563 176.687 176.094 0.051 0.000 1.017 145 V CA 0.432 62.605 62.300 -0.210 0.000 1.062 145 V CB 0.801 32.563 31.823 -0.101 0.000 0.997 145 V HN 0.360 nan 8.190 nan 0.000 0.476 146 D N 2.947 123.407 120.400 0.100 0.000 2.346 146 D HA 0.051 4.691 4.640 0.001 0.000 0.206 146 D C 0.519 176.868 176.300 0.081 0.000 1.001 146 D CA 0.398 54.442 54.000 0.074 0.000 0.871 146 D CB 0.534 41.373 40.800 0.065 0.000 0.943 146 D HN 0.642 nan 8.370 nan 0.000 0.518 147 E N -0.208 120.123 120.200 0.220 0.000 2.156 147 E HA 0.205 4.556 4.350 0.001 0.000 0.279 147 E C -0.523 176.169 176.600 0.154 0.000 0.965 147 E CA -0.629 55.843 56.400 0.121 0.000 0.789 147 E CB 0.507 30.280 29.700 0.122 0.000 1.098 147 E HN -0.038 nan 8.360 nan 0.000 0.397 148 W N 1.451 122.436 121.300 -0.524 0.000 5.538 148 W HA -0.261 4.400 4.660 0.001 0.000 0.377 148 W C 0.027 176.358 176.519 -0.314 0.000 1.406 148 W CA 0.276 57.240 57.345 -0.635 0.000 0.940 148 W CB -1.596 27.274 29.460 -0.984 0.000 2.536 148 W HN 0.455 nan 8.180 nan 0.000 1.504 149 N N 1.658 120.232 118.700 -0.211 0.000 2.399 149 N HA 0.140 4.881 4.740 0.001 0.000 0.259 149 N C 1.209 176.328 175.510 -0.652 0.000 1.160 149 N CA 0.181 52.934 53.050 -0.495 0.000 0.946 149 N CB 0.221 38.555 38.487 -0.255 0.000 1.156 149 N HN 0.254 nan 8.380 nan 0.000 0.489 150 I N 1.878 121.951 120.570 -0.828 0.000 2.423 150 I HA -0.198 3.972 4.170 0.001 0.000 0.254 150 I C 1.929 177.837 176.117 -0.349 0.000 1.151 150 I CA 1.115 62.140 61.300 -0.459 0.000 1.421 150 I CB -0.075 37.805 38.000 -0.201 0.000 1.079 150 I HN 0.560 nan 8.210 nan 0.000 0.431 151 G N 1.256 109.839 108.800 -0.362 0.000 2.813 151 G HA2 -0.045 3.916 3.960 0.001 0.000 0.209 151 G HA3 -0.045 3.916 3.960 0.001 0.000 0.209 151 G C 0.762 175.541 174.900 -0.202 0.000 1.150 151 G CA -0.186 44.786 45.100 -0.214 0.000 0.785 151 G HN 0.536 nan 8.290 nan 0.000 0.535 152 R N -0.609 119.731 120.500 -0.266 0.000 2.994 152 R HA 0.314 4.655 4.340 0.001 0.000 0.219 152 R C -0.104 176.008 176.300 -0.313 0.000 1.645 152 R CA -0.471 55.491 56.100 -0.230 0.000 1.362 152 R CB -0.683 29.522 30.300 -0.158 0.000 1.572 152 R HN 0.064 nan 8.270 nan 0.000 0.659 153 L N 0.825 121.805 121.223 -0.405 0.000 2.418 153 L HA 0.209 4.550 4.340 0.001 0.000 0.218 153 L C 0.587 177.222 176.870 -0.392 0.000 1.125 153 L CA 0.139 54.618 54.840 -0.601 0.000 0.835 153 L CB -0.165 41.320 42.059 -0.957 0.000 0.953 153 L HN 0.579 nan 8.230 nan 0.000 0.454 154 R N -0.284 120.069 120.500 -0.245 0.000 3.776 154 R HA -0.147 4.194 4.340 0.001 0.000 0.312 154 R C 0.519 176.757 176.300 -0.104 0.000 1.181 154 R CA 0.727 56.740 56.100 -0.145 0.000 0.836 154 R CB -2.542 27.682 30.300 -0.126 0.000 1.324 154 R HN 0.528 nan 8.270 nan 0.000 0.501 155 T N -2.047 112.441 114.554 -0.109 0.000 2.770 155 T HA 0.423 4.774 4.350 0.001 0.000 0.281 155 T C 1.706 176.417 174.700 0.018 0.000 0.981 155 T CA -0.245 61.826 62.100 -0.048 0.000 0.955 155 T CB 0.808 69.661 68.868 -0.025 0.000 1.060 155 T HN 0.337 nan 8.240 nan 0.000 0.531 156 I N -0.866 119.741 120.570 0.062 0.000 2.916 156 I HA 0.064 4.235 4.170 0.001 0.000 0.267 156 I C 2.161 178.460 176.117 0.303 0.000 1.263 156 I CA 0.708 62.126 61.300 0.197 0.000 1.471 156 I CB -0.528 37.600 38.000 0.213 0.000 1.089 156 I HN 0.499 nan 8.210 nan 0.000 0.468 157 L N 1.520 122.823 121.223 0.134 0.000 2.187 157 L HA -0.215 4.126 4.340 0.001 0.000 0.213 157 L C 1.650 178.594 176.870 0.124 0.000 1.100 157 L CA 1.719 56.618 54.840 0.098 0.000 0.765 157 L CB -0.596 41.408 42.059 -0.091 0.000 0.904 157 L HN 0.341 nan 8.230 nan 0.000 0.437 158 D N -0.013 120.431 120.400 0.073 0.000 2.265 158 D HA -0.198 4.443 4.640 0.001 0.000 0.208 158 D C 2.210 178.536 176.300 0.044 0.000 0.977 158 D CA 0.828 54.850 54.000 0.036 0.000 0.871 158 D CB -0.128 40.675 40.800 0.005 0.000 0.925 158 D HN 0.367 nan 8.370 nan 0.000 0.485 159 L N -0.040 121.226 121.223 0.073 0.000 2.265 159 L HA -0.136 4.205 4.340 0.001 0.000 0.215 159 L C 2.231 179.066 176.870 -0.057 0.000 1.117 159 L CA 0.306 55.121 54.840 -0.041 0.000 0.782 159 L CB -0.212 41.724 42.059 -0.204 0.000 0.914 159 L HN -0.009 nan 8.230 nan 0.000 0.441 160 V N -0.367 119.579 119.914 0.053 0.000 2.223 160 V HA -0.281 3.840 4.120 0.001 0.000 0.244 160 V C 2.583 178.698 176.094 0.034 0.000 1.045 160 V CA 1.991 64.339 62.300 0.079 0.000 1.000 160 V CB -0.502 31.416 31.823 0.159 0.000 0.635 160 V HN 0.462 nan 8.190 nan 0.000 0.445 161 E N 0.476 120.692 120.200 0.026 0.000 2.058 161 E HA -0.292 4.059 4.350 0.001 0.000 0.194 161 E C 2.258 178.856 176.600 -0.002 0.000 0.997 161 E CA 1.942 58.348 56.400 0.009 0.000 0.801 161 E CB -0.160 29.540 29.700 0.000 0.000 0.746 161 E HN 0.484 nan 8.360 nan 0.000 0.450 162 K N 0.457 120.851 120.400 -0.010 0.000 2.034 162 K HA -0.185 4.136 4.320 0.001 0.000 0.214 162 K C 2.072 178.657 176.600 -0.026 0.000 1.051 162 K CA 1.985 58.260 56.287 -0.020 0.000 0.931 162 K CB 0.032 32.515 32.500 -0.027 0.000 0.715 162 K HN 0.078 nan 8.250 nan 0.000 0.446 163 E N -0.906 119.273 120.200 -0.034 0.000 2.170 163 E HA -0.046 4.305 4.350 0.001 0.000 0.191 163 E C 1.781 178.373 176.600 -0.014 0.000 0.981 163 E CA 1.385 57.763 56.400 -0.037 0.000 0.830 163 E CB 0.414 30.077 29.700 -0.062 0.000 0.775 163 E HN 0.465 nan 8.360 nan 0.000 0.470 164 S N -1.910 113.790 115.700 -0.000 0.000 2.589 164 S HA 0.312 4.783 4.470 0.001 0.000 0.235 164 S C 1.574 176.183 174.600 0.014 0.000 1.051 164 S CA 0.605 58.813 58.200 0.014 0.000 0.978 164 S CB 1.130 64.349 63.200 0.032 0.000 0.929 164 S HN 0.242 nan 8.310 nan 0.000 0.523 165 G N 1.564 110.370 108.800 0.010 0.000 2.176 165 G HA2 -0.221 3.740 3.960 0.001 0.000 0.253 165 G HA3 -0.221 3.740 3.960 0.001 0.000 0.253 165 G C 0.013 174.920 174.900 0.013 0.000 0.979 165 G CA 0.166 45.271 45.100 0.008 0.000 0.641 165 G HN 0.592 nan 8.290 nan 0.000 0.530 166 I N 2.150 122.733 120.570 0.021 0.000 2.452 166 I HA 0.275 4.446 4.170 0.001 0.000 0.287 166 I C 0.539 176.667 176.117 0.018 0.000 1.079 166 I CA 0.348 61.663 61.300 0.026 0.000 1.387 166 I CB 1.050 39.074 38.000 0.041 0.000 1.404 166 I HN 0.006 nan 8.210 nan 0.000 0.522 167 T N 7.811 122.371 114.554 0.012 0.000 2.795 167 T HA 0.584 4.934 4.350 0.001 0.000 0.282 167 T C -0.101 174.599 174.700 -0.001 0.000 0.980 167 T CA -0.297 61.803 62.100 -0.001 0.000 1.012 167 T CB 0.751 69.617 68.868 -0.003 0.000 0.936 167 T HN 0.277 nan 8.240 nan 0.000 0.457 168 I N 3.266 123.824 120.570 -0.019 0.000 2.437 168 I HA 0.254 4.425 4.170 0.001 0.000 0.279 168 I C 0.387 176.454 176.117 -0.084 0.000 1.028 168 I CA -0.707 60.577 61.300 -0.027 0.000 1.142 168 I CB 1.425 39.416 38.000 -0.015 0.000 1.266 168 I HN 0.525 nan 8.210 nan 0.000 0.461 169 E N 4.582 124.740 120.200 -0.071 0.000 2.480 169 E HA 0.145 4.496 4.350 0.001 0.000 0.258 169 E C 1.191 177.490 176.600 -0.502 0.000 0.984 169 E CA 1.001 57.315 56.400 -0.143 0.000 0.930 169 E CB 0.477 30.217 29.700 0.066 0.000 0.936 169 E HN 0.948 nan 8.360 nan 0.000 0.466 170 G N 1.860 110.131 108.800 -0.883 0.000 2.234 170 G HA2 -0.321 3.640 3.960 0.001 0.000 0.260 170 G HA3 -0.321 3.640 3.960 0.001 0.000 0.260 170 G C 0.826 175.429 174.900 -0.495 0.000 0.987 170 G CA 0.383 44.704 45.100 -1.298 0.000 0.625 170 G HN 0.436 nan 8.290 nan 0.000 0.532 171 V N 1.227 120.956 119.914 -0.308 0.000 2.599 171 V HA 0.127 4.248 4.120 0.001 0.000 0.237 171 V C 1.847 177.855 176.094 -0.143 0.000 1.081 171 V CA 1.945 64.141 62.300 -0.173 0.000 1.107 171 V CB -0.001 31.754 31.823 -0.114 0.000 0.808 171 V HN 0.636 nan 8.190 nan 0.000 0.486 172 N N 0.931 119.558 118.700 -0.122 0.000 2.238 172 N HA 0.064 4.805 4.740 0.001 0.000 0.222 172 N C 0.115 175.564 175.510 -0.102 0.000 1.133 172 N CA 0.472 53.464 53.050 -0.097 0.000 0.854 172 N CB 0.151 38.603 38.487 -0.059 0.000 1.041 172 N HN 0.590 nan 8.380 nan 0.000 0.510 173 T N -3.388 111.084 114.554 -0.137 0.000 2.883 173 T HA 0.649 5.000 4.350 0.001 0.000 0.296 173 T C -3.386 171.226 174.700 -0.146 0.000 1.117 173 T CA -1.914 60.116 62.100 -0.118 0.000 1.006 173 T CB 2.669 71.486 68.868 -0.085 0.000 1.191 173 T HN -0.191 nan 8.240 nan 0.000 0.508 174 P HA 0.391 nan 4.420 nan 0.000 0.282 174 P C -1.333 176.031 177.300 0.107 0.000 1.249 174 P CA -0.617 62.481 63.100 -0.004 0.000 0.806 174 P CB 0.477 32.197 31.700 0.033 0.000 0.984 175 Y N 0.727 121.023 120.300 -0.008 0.000 2.468 175 Y HA 0.468 5.018 4.550 0.001 0.000 0.342 175 Y C 0.277 176.094 175.900 -0.139 0.000 1.021 175 Y CA -1.321 56.699 58.100 -0.134 0.000 1.079 175 Y CB 1.865 40.191 38.460 -0.223 0.000 1.226 175 Y HN 0.026 nan 8.280 nan 0.000 0.460 176 L N 3.164 124.289 121.223 -0.164 0.000 2.331 176 L HA 0.443 4.783 4.340 0.001 0.000 0.275 176 L C -1.562 174.944 176.870 -0.607 0.000 1.022 176 L CA -0.946 53.732 54.840 -0.271 0.000 0.812 176 L CB 1.371 43.284 42.059 -0.244 0.000 1.257 176 L HN 0.538 nan 8.230 nan 0.000 0.435 177 Y N 1.392 121.384 120.300 -0.514 0.000 2.322 177 Y HA 0.410 4.961 4.550 0.002 0.000 0.324 177 Y C -0.766 174.798 175.900 -0.560 0.000 1.027 177 Y CA -0.530 57.280 58.100 -0.483 0.000 1.179 177 Y CB 1.291 39.541 38.460 -0.350 0.000 1.136 177 Y HN 0.251 nan 8.280 nan 0.000 0.449 178 F N 2.193 122.050 119.950 -0.156 0.000 2.371 178 F HA 0.625 5.153 4.527 0.002 0.000 0.363 178 F C 0.944 176.847 175.800 0.172 0.000 1.122 178 F CA -0.747 57.148 58.000 -0.175 0.000 1.129 178 F CB 1.108 39.782 39.000 -0.544 0.000 1.173 178 F HN 0.562 nan 8.300 nan 0.000 0.489 179 G N 3.794 112.873 108.800 0.466 0.000 2.461 179 G HA2 0.728 4.689 3.960 0.001 0.000 0.329 179 G HA3 0.728 4.689 3.960 0.001 0.000 0.329 179 G C -0.826 174.437 174.900 0.604 0.000 1.170 179 G CA -0.903 44.506 45.100 0.514 0.000 0.935 179 G HN 0.649 nan 8.290 nan 0.000 0.492 180 M N -0.142 119.700 119.600 0.403 0.000 2.719 180 M HA 0.532 5.013 4.480 0.001 0.000 0.291 180 M C -0.416 176.041 176.300 0.262 0.000 1.264 180 M CA -1.212 54.288 55.300 0.334 0.000 0.811 180 M CB 2.261 34.947 32.600 0.144 0.000 1.756 180 M HN 0.651 nan 8.290 nan 0.000 0.464 181 W N 2.777 124.162 121.300 0.142 0.000 2.409 181 W HA 0.015 4.675 4.660 0.001 0.000 0.338 181 W C 0.103 176.666 176.519 0.073 0.000 1.273 181 W CA 1.003 58.417 57.345 0.115 0.000 1.299 181 W CB 0.446 29.975 29.460 0.115 0.000 1.192 181 W HN 1.037 nan 8.180 nan 0.000 0.565 182 K N 1.721 121.639 120.400 -0.803 0.000 3.553 182 K HA -0.218 4.103 4.320 0.001 0.000 0.303 182 K C 0.388 176.714 176.600 -0.457 0.000 1.327 182 K CA 1.426 57.095 56.287 -1.031 0.000 0.983 182 K CB -1.641 30.009 32.500 -1.416 0.000 1.275 182 K HN 0.688 nan 8.250 nan 0.000 0.453 183 T N -0.884 113.463 114.554 -0.345 0.000 2.919 183 T HA 0.477 4.828 4.350 0.001 0.000 0.302 183 T C 0.175 174.625 174.700 -0.416 0.000 1.031 183 T CA -0.304 61.541 62.100 -0.426 0.000 1.127 183 T CB 1.709 70.145 68.868 -0.720 0.000 0.952 183 T HN 0.144 nan 8.240 nan 0.000 0.540 184 S N 1.411 116.925 115.700 -0.310 0.000 2.570 184 S HA 0.740 5.211 4.470 0.001 0.000 0.286 184 S C -0.892 173.722 174.600 0.022 0.000 1.099 184 S CA -1.019 57.071 58.200 -0.183 0.000 0.913 184 S CB 1.004 64.129 63.200 -0.125 0.000 1.085 184 S HN 0.805 nan 8.310 nan 0.000 0.480 185 F N 0.160 120.047 119.950 -0.104 0.000 2.477 185 F HA 0.904 5.432 4.527 0.001 0.000 0.335 185 F C 0.093 175.865 175.800 -0.047 0.000 1.130 185 F CA -1.305 56.669 58.000 -0.044 0.000 0.948 185 F CB 0.429 39.388 39.000 -0.068 0.000 1.154 185 F HN 0.641 nan 8.300 nan 0.000 0.439 186 A N 2.940 125.816 122.820 0.094 0.000 2.366 186 A HA 0.257 4.578 4.320 0.001 0.000 0.250 186 A C -0.762 176.921 177.584 0.165 0.000 1.099 186 A CA -0.595 51.487 52.037 0.075 0.000 0.794 186 A CB 0.212 19.288 19.000 0.127 0.000 1.056 186 A HN 0.892 nan 8.150 nan 0.000 0.499 187 W N 2.087 123.500 121.300 0.188 0.000 2.417 187 W HA 0.323 4.984 4.660 0.001 0.000 0.332 187 W C 0.874 177.550 176.519 0.262 0.000 1.413 187 W CA 1.469 58.925 57.345 0.185 0.000 1.299 187 W CB 0.171 29.684 29.460 0.088 0.000 1.304 187 W HN 0.764 nan 8.180 nan 0.000 0.565 188 H N 0.526 119.774 119.070 0.297 0.000 3.014 188 H HA 0.488 5.045 4.556 0.002 0.000 0.337 188 H C -0.555 174.622 175.328 -0.252 0.000 1.320 188 H CA -0.904 55.202 56.048 0.097 0.000 1.128 188 H CB 0.727 30.482 29.762 -0.012 0.000 1.862 188 H HN 0.231 nan 8.280 nan 0.000 0.536 189 T N -0.822 113.459 114.554 -0.455 0.000 2.923 189 T HA 0.328 4.679 4.350 0.001 0.000 0.281 189 T C 0.141 174.833 174.700 -0.013 0.000 0.995 189 T CA -0.947 60.893 62.100 -0.434 0.000 0.985 189 T CB 1.697 70.232 68.868 -0.555 0.000 1.114 189 T HN 0.515 nan 8.240 nan 0.000 0.548 190 E N 1.236 121.471 120.200 0.060 0.000 2.392 190 E HA 0.136 4.487 4.350 0.001 0.000 0.259 190 E C -0.139 176.519 176.600 0.096 0.000 1.108 190 E CA -0.354 56.124 56.400 0.129 0.000 0.916 190 E CB 0.262 29.993 29.700 0.052 0.000 0.989 190 E HN 0.605 nan 8.360 nan 0.000 0.432 191 D N 2.289 122.742 120.400 0.088 0.000 2.533 191 D HA -0.107 4.534 4.640 0.001 0.000 0.236 191 D C 1.017 177.382 176.300 0.109 0.000 1.137 191 D CA 0.596 54.647 54.000 0.086 0.000 0.867 191 D CB 0.348 41.184 40.800 0.060 0.000 1.170 191 D HN 0.287 nan 8.370 nan 0.000 0.474 192 M N 1.217 120.917 119.600 0.166 0.000 2.811 192 M HA -0.261 4.219 4.480 0.001 0.000 0.183 192 M C -0.238 176.302 176.300 0.400 0.000 0.618 192 M CA 0.699 56.166 55.300 0.279 0.000 0.633 192 M CB -1.768 31.044 32.600 0.353 0.000 2.305 192 M HN 0.514 nan 8.290 nan 0.000 0.472 193 D N -0.143 120.411 120.400 0.256 0.000 2.751 193 D HA -0.186 4.455 4.640 0.001 0.000 0.233 193 D C 0.282 176.726 176.300 0.239 0.000 1.149 193 D CA 0.812 54.953 54.000 0.234 0.000 0.682 193 D CB -1.259 39.721 40.800 0.300 0.000 1.068 193 D HN 0.526 nan 8.370 nan 0.000 0.429 194 L N -0.635 120.608 121.223 0.034 0.000 2.468 194 L HA 0.132 4.473 4.340 0.001 0.000 0.253 194 L C 1.203 177.869 176.870 -0.340 0.000 1.237 194 L CA -0.271 54.348 54.840 -0.367 0.000 0.823 194 L CB 0.173 41.921 42.059 -0.518 0.000 1.124 194 L HN -0.046 nan 8.230 nan 0.000 0.504 195 Y N -0.428 119.463 120.300 -0.682 0.000 2.314 195 Y HA 0.268 4.818 4.550 0.001 0.000 0.334 195 Y C 0.688 176.156 175.900 -0.719 0.000 1.266 195 Y CA -0.287 57.298 58.100 -0.859 0.000 1.391 195 Y CB 1.047 38.421 38.460 -1.811 0.000 1.306 195 Y HN 0.535 nan 8.280 nan 0.000 0.558 196 S N 1.896 117.408 115.700 -0.313 0.000 2.634 196 S HA 0.761 5.232 4.470 0.001 0.000 0.296 196 S C -1.172 173.486 174.600 0.097 0.000 1.104 196 S CA -0.925 57.221 58.200 -0.090 0.000 0.920 196 S CB 1.975 65.175 63.200 -0.000 0.000 1.111 196 S HN 0.669 nan 8.310 nan 0.000 0.493 197 I N 1.632 122.340 120.570 0.230 0.000 2.545 197 I HA 0.553 4.724 4.170 0.001 0.000 0.292 197 I C -1.532 174.733 176.117 0.247 0.000 1.040 197 I CA -0.594 60.875 61.300 0.282 0.000 1.068 197 I CB 1.727 39.889 38.000 0.270 0.000 1.251 197 I HN 0.820 nan 8.210 nan 0.000 0.424 198 N N 6.585 125.446 118.700 0.269 0.000 2.461 198 N HA 0.220 4.961 4.740 0.001 0.000 0.284 198 N C -2.185 173.453 175.510 0.213 0.000 1.049 198 N CA -0.299 52.883 53.050 0.220 0.000 0.889 198 N CB 1.632 40.255 38.487 0.227 0.000 1.365 198 N HN 0.586 nan 8.380 nan 0.000 0.499 199 Y N 3.832 124.119 120.300 -0.022 0.000 2.331 199 Y HA 0.481 5.032 4.550 0.001 0.000 0.338 199 Y C -0.908 174.769 175.900 -0.372 0.000 0.992 199 Y CA -0.991 56.889 58.100 -0.367 0.000 1.121 199 Y CB 0.993 39.128 38.460 -0.542 0.000 1.184 199 Y HN 0.452 nan 8.280 nan 0.000 0.469 200 L N 7.462 128.112 121.223 -0.955 0.000 2.282 200 L HA 0.239 4.580 4.340 0.001 0.000 0.287 200 L C 1.009 177.245 176.870 -1.057 0.000 1.075 200 L CA 0.324 54.706 54.840 -0.764 0.000 0.839 200 L CB -0.292 41.474 42.059 -0.487 0.000 1.219 200 L HN 0.824 nan 8.230 nan 0.000 0.434 201 H N 4.968 123.593 119.070 -0.741 0.000 2.290 201 H HA -0.074 4.483 4.556 0.002 0.000 0.298 201 H C -0.048 174.943 175.328 -0.561 0.000 1.087 201 H CA 2.175 57.890 56.048 -0.554 0.000 1.291 201 H CB 0.038 29.514 29.762 -0.476 0.000 1.369 201 H HN 0.594 nan 8.280 nan 0.000 0.492 202 F N -3.266 116.433 119.950 -0.419 0.000 2.741 202 F HA 0.533 5.061 4.527 0.001 0.000 0.311 202 F C 0.345 175.975 175.800 -0.283 0.000 1.149 202 F CA -0.426 57.354 58.000 -0.367 0.000 0.930 202 F CB 0.906 39.633 39.000 -0.455 0.000 1.312 202 F HN 0.378 nan 8.300 nan 0.000 0.450 203 G N 0.754 109.630 108.800 0.127 0.000 2.500 203 G HA2 0.125 4.086 3.960 0.001 0.000 0.209 203 G HA3 0.125 4.086 3.960 0.001 0.000 0.209 203 G C -1.228 173.684 174.900 0.019 0.000 1.283 203 G CA -0.546 44.609 45.100 0.092 0.000 0.960 203 G HN 0.877 nan 8.290 nan 0.000 0.528 204 E N 1.187 121.420 120.200 0.054 0.000 2.392 204 E HA 0.431 4.782 4.350 0.001 0.000 0.259 204 E C -1.961 174.598 176.600 -0.069 0.000 1.108 204 E CA -1.234 55.205 56.400 0.065 0.000 0.916 204 E CB 0.097 29.918 29.700 0.201 0.000 0.989 204 E HN 0.289 nan 8.360 nan 0.000 0.432 205 P HA 0.076 nan 4.420 nan 0.000 0.271 205 P C -0.495 176.530 177.300 -0.459 0.000 1.233 205 P CA 0.072 62.906 63.100 -0.444 0.000 0.789 205 P CB 0.487 31.747 31.700 -0.734 0.000 0.951 206 K N 1.013 121.221 120.400 -0.320 0.000 2.413 206 K HA 0.436 4.757 4.320 0.001 0.000 0.257 206 K C -0.912 175.545 176.600 -0.238 0.000 0.946 206 K CA -0.364 55.781 56.287 -0.237 0.000 0.823 206 K CB 0.730 33.164 32.500 -0.109 0.000 1.109 206 K HN 0.296 nan 8.250 nan 0.000 0.427 207 S N 3.057 118.470 115.700 -0.478 0.000 2.541 207 S HA 0.470 4.941 4.470 0.001 0.000 0.283 207 S C -1.368 172.906 174.600 -0.544 0.000 1.196 207 S CA -0.579 57.342 58.200 -0.466 0.000 1.062 207 S CB 0.378 63.204 63.200 -0.623 0.000 1.009 207 S HN 0.452 nan 8.310 nan 0.000 0.502 208 W N 1.691 122.731 121.300 -0.434 0.000 2.761 208 W HA 0.594 5.255 4.660 0.001 0.000 0.340 208 W C -1.108 175.170 176.519 -0.401 0.000 1.072 208 W CA -0.672 56.506 57.345 -0.279 0.000 1.215 208 W CB 0.676 30.112 29.460 -0.039 0.000 1.420 208 W HN 0.546 nan 8.180 nan 0.000 0.519 209 Y N 1.336 121.776 120.300 0.233 0.000 2.468 209 Y HA 0.649 5.200 4.550 0.001 0.000 0.342 209 Y C 0.423 176.563 175.900 0.401 0.000 1.021 209 Y CA -1.015 57.280 58.100 0.326 0.000 1.079 209 Y CB 2.318 40.922 38.460 0.240 0.000 1.226 209 Y HN 0.307 nan 8.280 nan 0.000 0.460 210 S N 0.339 116.494 115.700 0.758 0.000 2.541 210 S HA 0.820 5.291 4.470 0.001 0.000 0.271 210 S C -1.816 173.185 174.600 0.668 0.000 1.133 210 S CA -0.810 57.798 58.200 0.680 0.000 0.876 210 S CB 1.512 64.984 63.200 0.453 0.000 1.105 210 S HN 0.378 nan 8.310 nan 0.000 0.470 211 V N 2.728 122.980 119.914 0.564 0.000 2.495 211 V HA 0.529 4.650 4.120 0.001 0.000 0.298 211 V C -2.516 173.739 176.094 0.269 0.000 1.031 211 V CA -2.203 60.313 62.300 0.361 0.000 0.871 211 V CB 1.636 33.566 31.823 0.179 0.000 0.988 211 V HN 0.792 nan 8.190 nan 0.000 0.432 212 P HA 0.090 nan 4.420 nan 0.000 0.264 212 P C -2.087 175.249 177.300 0.059 0.000 1.183 212 P CA -0.777 62.410 63.100 0.146 0.000 0.763 212 P CB 0.169 31.986 31.700 0.196 0.000 0.807 213 P HA -0.214 nan 4.420 nan 0.000 0.217 213 P C 1.106 178.207 177.300 -0.333 0.000 1.148 213 P CA 1.558 64.595 63.100 -0.105 0.000 0.834 213 P CB -0.131 31.539 31.700 -0.050 0.000 0.783 214 E N -1.887 118.110 120.200 -0.338 0.000 2.209 214 E HA -0.192 4.159 4.350 0.001 0.000 0.196 214 E C 1.154 177.501 176.600 -0.422 0.000 0.993 214 E CA 0.863 57.040 56.400 -0.371 0.000 0.819 214 E CB -0.281 29.163 29.700 -0.427 0.000 0.745 214 E HN 0.524 nan 8.360 nan 0.000 0.477 215 H N -1.861 117.220 119.070 0.018 0.000 2.672 215 H HA 0.200 4.757 4.556 0.001 0.000 0.277 215 H C 1.797 177.143 175.328 0.030 0.000 1.074 215 H CA 0.509 56.576 56.048 0.033 0.000 1.173 215 H CB 0.604 30.380 29.762 0.024 0.000 1.558 215 H HN 0.183 nan 8.280 nan 0.000 0.539 216 G N 1.668 110.550 108.800 0.136 0.000 2.469 216 G HA2 -0.309 3.652 3.960 0.001 0.000 0.219 216 G HA3 -0.309 3.652 3.960 0.001 0.000 0.219 216 G C 1.826 176.810 174.900 0.141 0.000 1.150 216 G CA 0.699 45.856 45.100 0.096 0.000 0.763 216 G HN 0.189 nan 8.290 nan 0.000 0.561 217 K N 0.060 120.631 120.400 0.285 0.000 2.152 217 K HA -0.013 4.308 4.320 0.001 0.000 0.206 217 K C 2.441 179.074 176.600 0.056 0.000 1.048 217 K CA 1.096 57.498 56.287 0.193 0.000 0.933 217 K CB -0.207 32.397 32.500 0.174 0.000 0.721 217 K HN 0.358 nan 8.250 nan 0.000 0.447 218 R N 0.001 120.527 120.500 0.043 0.000 2.075 218 R HA -0.075 4.266 4.340 0.001 0.000 0.232 218 R C 2.044 178.273 176.300 -0.118 0.000 1.126 218 R CA 1.071 57.164 56.100 -0.013 0.000 0.963 218 R CB -0.384 29.940 30.300 0.039 0.000 0.858 218 R HN 0.147 nan 8.270 nan 0.000 0.435 219 L N 1.470 122.578 121.223 -0.191 0.000 2.012 219 L HA -0.160 4.180 4.340 0.001 0.000 0.210 219 L C 1.747 178.396 176.870 -0.367 0.000 1.073 219 L CA 1.953 56.572 54.840 -0.368 0.000 0.748 219 L CB -0.418 41.279 42.059 -0.604 0.000 0.891 219 L HN 0.274 nan 8.230 nan 0.000 0.431 220 E N -0.709 119.302 120.200 -0.316 0.000 2.058 220 E HA -0.305 4.046 4.350 0.001 0.000 0.194 220 E C 2.338 178.875 176.600 -0.105 0.000 0.997 220 E CA 1.447 57.727 56.400 -0.199 0.000 0.801 220 E CB -0.322 29.349 29.700 -0.049 0.000 0.746 220 E HN 0.437 nan 8.360 nan 0.000 0.450 221 R N 0.695 121.136 120.500 -0.098 0.000 2.091 221 R HA -0.191 4.150 4.340 0.001 0.000 0.238 221 R C 2.435 178.610 176.300 -0.208 0.000 1.136 221 R CA 1.105 57.143 56.100 -0.104 0.000 0.959 221 R CB -0.251 29.998 30.300 -0.085 0.000 0.856 221 R HN 0.130 nan 8.270 nan 0.000 0.437 222 L N 0.601 121.642 121.223 -0.305 0.000 2.017 222 L HA -0.080 4.261 4.340 0.001 0.000 0.208 222 L C 2.338 178.847 176.870 -0.601 0.000 1.073 222 L CA 2.174 56.661 54.840 -0.588 0.000 0.745 222 L CB -0.740 40.988 42.059 -0.552 0.000 0.894 222 L HN 0.239 nan 8.230 nan 0.000 0.432 223 A N -0.653 122.052 122.820 -0.190 0.000 1.883 223 A HA -0.263 4.058 4.320 0.001 0.000 0.217 223 A C 2.323 180.164 177.584 0.428 0.000 1.186 223 A CA 2.092 54.267 52.037 0.230 0.000 0.624 223 A CB -0.583 18.494 19.000 0.128 0.000 0.822 223 A HN 0.494 nan 8.150 nan 0.000 0.444 224 K N -0.897 119.670 120.400 0.278 0.000 2.152 224 K HA -0.119 4.201 4.320 0.001 0.000 0.206 224 K C 2.038 178.657 176.600 0.033 0.000 1.048 224 K CA 1.065 57.500 56.287 0.247 0.000 0.933 224 K CB -0.379 32.221 32.500 0.167 0.000 0.721 224 K HN 0.504 nan 8.250 nan 0.000 0.447 225 G N 0.248 108.966 108.800 -0.136 0.000 2.403 225 G HA2 -0.172 3.789 3.960 0.001 0.000 0.216 225 G HA3 -0.172 3.789 3.960 0.001 0.000 0.216 225 G C 1.268 176.032 174.900 -0.227 0.000 1.154 225 G CA 0.219 45.172 45.100 -0.245 0.000 0.784 225 G HN 0.199 nan 8.290 nan 0.000 0.538 226 F N -0.793 119.019 119.950 -0.230 0.000 2.407 226 F HA 0.253 4.781 4.527 0.001 0.000 0.299 226 F C 0.347 175.661 175.800 -0.811 0.000 1.097 226 F CA 0.064 57.748 58.000 -0.527 0.000 1.422 226 F CB 0.233 38.852 39.000 -0.635 0.000 1.067 226 F HN -0.017 nan 8.300 nan 0.000 0.539 227 F N -0.657 119.333 119.950 0.066 0.000 2.794 227 F HA 0.305 4.833 4.527 0.001 0.000 0.353 227 F C -2.155 173.506 175.800 -0.231 0.000 1.371 227 F CA -1.914 56.019 58.000 -0.112 0.000 1.173 227 F CB 0.354 39.218 39.000 -0.227 0.000 1.693 227 F HN -0.248 nan 8.300 nan 0.000 0.606 228 P HA -0.069 nan 4.420 nan 0.000 0.219 228 P C 1.873 179.134 177.300 -0.064 0.000 1.150 228 P CA 1.203 64.273 63.100 -0.050 0.000 0.814 228 P CB 0.340 32.016 31.700 -0.040 0.000 0.787 229 G N -0.338 108.432 108.800 -0.050 0.000 2.404 229 G HA2 -0.213 3.748 3.960 0.001 0.000 0.215 229 G HA3 -0.213 3.748 3.960 0.001 0.000 0.215 229 G C 1.659 176.505 174.900 -0.089 0.000 1.174 229 G CA 0.854 45.929 45.100 -0.041 0.000 0.780 229 G HN 0.192 nan 8.290 nan 0.000 0.537 230 S N 1.222 116.799 115.700 -0.205 0.000 2.382 230 S HA -0.018 4.453 4.470 0.001 0.000 0.228 230 S C 2.759 177.145 174.600 -0.357 0.000 1.027 230 S CA 1.167 59.152 58.200 -0.360 0.000 0.991 230 S CB -0.366 62.357 63.200 -0.796 0.000 0.823 230 S HN 0.585 nan 8.310 nan 0.000 0.469 231 A N 1.294 123.876 122.820 -0.397 0.000 1.902 231 A HA -0.122 4.198 4.320 0.001 0.000 0.217 231 A C 2.366 179.969 177.584 0.031 0.000 1.181 231 A CA 2.067 54.071 52.037 -0.055 0.000 0.623 231 A CB -1.376 17.631 19.000 0.012 0.000 0.818 231 A HN 0.588 nan 8.150 nan 0.000 0.443 232 Q N -0.992 118.805 119.800 -0.004 0.000 2.167 232 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 232 Q C 2.236 178.260 176.000 0.041 0.000 0.970 232 Q CA 2.019 57.834 55.803 0.021 0.000 0.855 232 Q CB -1.059 nan 28.738 nan 0.000 0.911 232 Q HN 0.664 nan 8.270 nan 0.000 0.438 233 S N -1.622 114.104 115.700 0.043 0.000 2.446 233 S HA 0.199 4.669 4.470 0.001 0.000 0.225 233 S C 0.588 175.258 174.600 0.117 0.000 1.016 233 S CA 0.507 58.751 58.200 0.072 0.000 0.943 233 S CB -0.120 63.123 63.200 0.072 0.000 0.786 233 S HN 0.817 nan 8.310 nan 0.000 0.508 234 C N 0.435 119.822 119.300 0.145 0.000 2.880 234 C HA 0.658 5.119 4.460 0.001 0.000 0.320 234 C C 0.987 176.077 174.990 0.167 0.000 1.176 234 C CA -0.031 59.093 59.018 0.177 0.000 1.390 234 C CB 0.967 28.865 27.740 0.263 0.000 1.846 234 C HN 0.425 nan 8.230 nan 0.000 0.478 235 E N 1.546 121.826 120.200 0.132 0.000 2.358 235 E HA 0.397 4.748 4.350 0.001 0.000 0.195 235 E C 0.827 177.497 176.600 0.118 0.000 1.010 235 E CA 1.174 57.645 56.400 0.119 0.000 0.856 235 E CB 0.145 29.900 29.700 0.091 0.000 0.795 235 E HN 1.715 nan 8.360 nan 0.000 0.504 236 A N -0.079 122.795 122.820 0.091 0.000 3.453 236 A HA 0.521 4.842 4.320 0.001 0.000 0.262 236 A C 0.808 178.315 177.584 -0.127 0.000 1.026 236 A CA 0.002 52.050 52.037 0.018 0.000 0.938 236 A CB -1.045 17.981 19.000 0.044 0.000 1.246 236 A HN 0.618 nan 8.150 nan 0.000 0.546 237 F N -0.560 119.281 119.950 -0.181 0.000 2.269 237 F HA -0.079 4.449 4.527 0.001 0.000 0.301 237 F C 1.139 176.712 175.800 -0.378 0.000 1.082 237 F CA 1.233 58.964 58.000 -0.448 0.000 1.360 237 F CB -0.526 38.374 39.000 -0.167 0.000 1.041 237 F HN 0.289 nan 8.300 nan 0.000 0.512 238 L N 0.501 121.249 121.223 -0.791 0.000 2.261 238 L HA -0.124 4.217 4.340 0.001 0.000 0.216 238 L C 2.518 179.331 176.870 -0.096 0.000 1.114 238 L CA 1.022 55.621 54.840 -0.402 0.000 0.777 238 L CB -0.643 41.271 42.059 -0.243 0.000 0.910 238 L HN 0.192 nan 8.230 nan 0.000 0.440 239 R N -0.827 119.597 120.500 -0.127 0.000 2.237 239 R HA -0.103 4.238 4.340 0.001 0.000 0.219 239 R C 1.770 178.113 176.300 0.072 0.000 1.080 239 R CA 0.706 56.805 56.100 -0.001 0.000 0.995 239 R CB -0.368 29.943 30.300 0.018 0.000 0.875 239 R HN 0.589 nan 8.270 nan 0.000 0.462 240 H N 0.778 119.889 119.070 0.069 0.000 2.545 240 H HA 0.015 4.572 4.556 0.002 0.000 0.282 240 H C 0.181 175.524 175.328 0.026 0.000 1.020 240 H CA 0.133 56.213 56.048 0.053 0.000 1.243 240 H CB 0.049 29.849 29.762 0.065 0.000 1.377 240 H HN -0.033 nan 8.280 nan 0.000 0.581 241 K N -0.448 120.028 120.400 0.127 0.000 3.148 241 K HA -0.241 4.080 4.320 0.001 0.000 0.267 241 K C 0.123 176.766 176.600 0.073 0.000 0.996 241 K CA 0.565 56.901 56.287 0.083 0.000 0.737 241 K CB -1.006 31.492 32.500 -0.004 0.000 1.308 241 K HN 0.465 nan 8.250 nan 0.000 0.470 242 M N -0.915 118.724 119.600 0.065 0.000 2.308 242 M HA 0.015 4.496 4.480 0.001 0.000 0.269 242 M C -0.069 176.226 176.300 -0.009 0.000 1.040 242 M CA 0.315 55.606 55.300 -0.015 0.000 1.024 242 M CB 1.132 33.672 32.600 -0.100 0.000 1.465 242 M HN 0.007 nan 8.290 nan 0.000 0.517 243 T N 2.586 117.172 114.554 0.053 0.000 2.743 243 T HA 0.575 4.925 4.350 0.001 0.000 0.292 243 T C -0.395 174.477 174.700 0.287 0.000 0.972 243 T CA -0.239 61.903 62.100 0.071 0.000 0.967 243 T CB 1.012 69.880 68.868 -0.000 0.000 0.926 243 T HN 0.103 nan 8.240 nan 0.000 0.459 244 L N 4.692 126.129 121.223 0.356 0.000 2.322 244 L HA 0.674 5.015 4.340 0.001 0.000 0.281 244 L C -0.485 176.752 176.870 0.612 0.000 1.014 244 L CA -0.929 54.215 54.840 0.507 0.000 0.815 244 L CB 1.441 43.755 42.059 0.424 0.000 1.247 244 L HN 0.525 nan 8.230 nan 0.000 0.421 245 I N 1.764 122.741 120.570 0.679 0.000 2.512 245 I HA 0.220 4.391 4.170 0.001 0.000 0.287 245 I C 0.218 176.344 176.117 0.014 0.000 1.069 245 I CA -0.441 61.044 61.300 0.307 0.000 1.056 245 I CB 2.283 40.334 38.000 0.085 0.000 1.229 245 I HN 0.640 nan 8.210 nan 0.000 0.429 246 S N 6.268 121.649 115.700 -0.531 0.000 2.584 246 S HA 0.315 4.786 4.470 0.001 0.000 0.270 246 S C -1.597 172.487 174.600 -0.861 0.000 1.346 246 S CA -0.852 56.509 58.200 -1.400 0.000 1.018 246 S CB 0.714 63.095 63.200 -1.364 0.000 0.899 246 S HN 0.491 nan 8.310 nan 0.000 0.542 247 P HA -0.093 nan 4.420 nan 0.000 0.217 247 P C 1.581 178.655 177.300 -0.376 0.000 1.150 247 P CA 1.000 63.649 63.100 -0.750 0.000 0.832 247 P CB -0.118 31.387 31.700 -0.325 0.000 0.787 248 L N -1.928 119.113 121.223 -0.303 0.000 2.083 248 L HA -0.159 4.182 4.340 0.001 0.000 0.209 248 L C 2.740 179.536 176.870 -0.124 0.000 1.083 248 L CA 1.306 56.058 54.840 -0.146 0.000 0.752 248 L CB -0.775 41.201 42.059 -0.138 0.000 0.899 248 L HN -0.017 nan 8.230 nan 0.000 0.433 249 M N -0.047 119.441 119.600 -0.186 0.000 2.086 249 M HA -0.167 4.314 4.480 0.001 0.000 0.261 249 M C 2.111 178.441 176.300 0.049 0.000 1.067 249 M CA 1.821 57.087 55.300 -0.056 0.000 1.116 249 M CB -0.377 32.133 32.600 -0.149 0.000 1.348 249 M HN 0.060 nan 8.290 nan 0.000 0.407 250 L N -0.796 120.353 121.223 -0.124 0.000 2.042 250 L HA -0.275 4.066 4.340 0.001 0.000 0.210 250 L C 2.320 179.241 176.870 0.084 0.000 1.076 250 L CA 1.405 56.190 54.840 -0.093 0.000 0.749 250 L CB -0.929 40.886 42.059 -0.407 0.000 0.893 250 L HN 0.283 nan 8.230 nan 0.000 0.432 251 K N 0.375 120.847 120.400 0.121 0.000 2.026 251 K HA -0.224 4.097 4.320 0.001 0.000 0.208 251 K C 2.198 178.814 176.600 0.028 0.000 1.048 251 K CA 1.367 57.749 56.287 0.157 0.000 0.929 251 K CB -0.157 32.440 32.500 0.162 0.000 0.713 251 K HN 0.160 nan 8.250 nan 0.000 0.439 252 K N 0.230 120.606 120.400 -0.040 0.000 2.103 252 K HA -0.176 4.145 4.320 0.001 0.000 0.207 252 K C 0.931 177.283 176.600 -0.413 0.000 1.048 252 K CA 1.526 57.677 56.287 -0.226 0.000 0.930 252 K CB 0.023 32.360 32.500 -0.271 0.000 0.716 252 K HN 0.189 nan 8.250 nan 0.000 0.444 253 Y N -0.477 119.825 120.300 0.004 0.000 2.607 253 Y HA 0.238 4.789 4.550 0.002 0.000 0.266 253 Y C 0.949 176.831 175.900 -0.031 0.000 1.178 253 Y CA 0.104 58.194 58.100 -0.017 0.000 1.226 253 Y CB 1.082 39.527 38.460 -0.025 0.000 1.144 253 Y HN 0.253 nan 8.280 nan 0.000 0.528 254 G N 1.396 110.229 108.800 0.056 0.000 2.249 254 G HA2 -0.320 3.641 3.960 0.001 0.000 0.273 254 G HA3 -0.320 3.641 3.960 0.001 0.000 0.273 254 G C -0.034 174.873 174.900 0.012 0.000 1.036 254 G CA 0.065 45.179 45.100 0.024 0.000 0.824 254 G HN 0.400 nan 8.290 nan 0.000 0.504 255 I N 1.295 121.895 120.570 0.049 0.000 2.352 255 I HA 0.259 4.430 4.170 0.001 0.000 0.290 255 I C -1.781 174.397 176.117 0.102 0.000 1.036 255 I CA -2.243 59.066 61.300 0.015 0.000 1.336 255 I CB 1.221 39.204 38.000 -0.027 0.000 1.407 255 I HN -0.099 nan 8.210 nan 0.000 0.497 256 P HA 0.273 nan 4.420 nan 0.000 0.275 256 P C -0.989 176.432 177.300 0.203 0.000 1.227 256 P CA 0.010 63.094 63.100 -0.028 0.000 0.781 256 P CB 0.451 31.990 31.700 -0.269 0.000 0.906 257 F N -0.460 119.534 119.950 0.073 0.000 2.741 257 F HA 0.775 5.304 4.527 0.002 0.000 0.313 257 F C -1.702 174.221 175.800 0.205 0.000 1.153 257 F CA -1.003 57.106 58.000 0.181 0.000 0.931 257 F CB 1.342 40.486 39.000 0.241 0.000 1.335 257 F HN 0.111 nan 8.300 nan 0.000 0.460 258 D N 0.208 120.803 120.400 0.325 0.000 2.559 258 D HA 0.549 5.190 4.640 0.001 0.000 0.250 258 D C -1.783 174.780 176.300 0.439 0.000 1.135 258 D CA -0.558 53.548 54.000 0.178 0.000 0.955 258 D CB 2.723 43.593 40.800 0.116 0.000 1.442 258 D HN 0.754 nan 8.370 nan 0.000 0.471 259 K N -0.256 120.325 120.400 0.302 0.000 2.435 259 K HA 0.811 5.131 4.320 0.001 0.000 0.251 259 K C -1.381 175.258 176.600 0.065 0.000 0.954 259 K CA -1.128 55.303 56.287 0.240 0.000 0.820 259 K CB 2.894 35.571 32.500 0.294 0.000 1.292 259 K HN 0.140 nan 8.250 nan 0.000 0.436 260 V N 0.524 120.429 119.914 -0.015 0.000 3.048 260 V HA 0.409 4.530 4.120 0.001 0.000 0.303 260 V C -1.647 174.370 176.094 -0.130 0.000 1.214 260 V CA -0.305 61.943 62.300 -0.087 0.000 0.984 260 V CB 2.684 34.461 31.823 -0.076 0.000 1.054 260 V HN 0.918 nan 8.190 nan 0.000 0.430 261 T N 5.255 119.682 114.554 -0.213 0.000 2.758 261 T HA 0.383 4.734 4.350 0.001 0.000 0.285 261 T C -0.589 174.026 174.700 -0.142 0.000 0.981 261 T CA -0.068 61.900 62.100 -0.220 0.000 0.965 261 T CB 1.145 69.791 68.868 -0.370 0.000 0.927 261 T HN 0.777 nan 8.240 nan 0.000 0.448 262 Q N 3.355 123.120 119.800 -0.058 0.000 2.274 262 Q HA 0.217 4.558 4.340 0.001 0.000 0.256 262 Q C -0.441 175.470 176.000 -0.148 0.000 0.927 262 Q CA -0.444 55.308 55.803 -0.086 0.000 0.939 262 Q CB 0.708 29.473 28.738 0.044 0.000 1.201 262 Q HN 0.556 nan 8.270 nan 0.000 0.426 263 E N 1.720 121.826 120.200 -0.157 0.000 2.227 263 E HA 0.413 4.764 4.350 0.001 0.000 0.268 263 E C -0.683 175.798 176.600 -0.200 0.000 0.990 263 E CA -0.668 55.638 56.400 -0.158 0.000 0.856 263 E CB 1.369 31.006 29.700 -0.106 0.000 1.159 263 E HN 0.785 nan 8.360 nan 0.000 0.401 264 A N 0.328 123.035 122.820 -0.188 0.000 2.565 264 A HA 0.322 4.643 4.320 0.001 0.000 0.237 264 A C 1.206 178.648 177.584 -0.236 0.000 1.053 264 A CA 1.120 53.012 52.037 -0.241 0.000 0.755 264 A CB -0.599 18.321 19.000 -0.134 0.000 0.980 264 A HN 0.838 nan 8.150 nan 0.000 0.506 265 G N 1.460 110.025 108.800 -0.393 0.000 2.176 265 G HA2 -0.193 3.768 3.960 0.001 0.000 0.253 265 G HA3 -0.193 3.768 3.960 0.001 0.000 0.253 265 G C -0.058 174.740 174.900 -0.171 0.000 0.979 265 G CA 0.560 45.539 45.100 -0.201 0.000 0.641 265 G HN 0.918 nan 8.290 nan 0.000 0.530 266 E N -0.643 119.348 120.200 -0.349 0.000 2.207 266 E HA 0.654 5.005 4.350 0.001 0.000 0.270 266 E C -0.745 175.717 176.600 -0.231 0.000 0.927 266 E CA -0.917 55.366 56.400 -0.195 0.000 0.799 266 E CB 1.209 30.812 29.700 -0.161 0.000 1.172 266 E HN 0.134 nan 8.360 nan 0.000 0.404 267 F N 1.870 121.855 119.950 0.059 0.000 2.399 267 F HA 0.345 4.873 4.527 0.001 0.000 0.334 267 F C 0.337 176.124 175.800 -0.022 0.000 1.097 267 F CA -0.649 57.432 58.000 0.135 0.000 1.076 267 F CB 0.854 40.024 39.000 0.282 0.000 1.162 267 F HN 0.127 nan 8.300 nan 0.000 0.495 268 M N 4.703 124.352 119.600 0.082 0.000 2.364 268 M HA 0.451 4.932 4.480 0.001 0.000 0.334 268 M C -0.818 175.427 176.300 -0.091 0.000 1.107 268 M CA -0.611 54.551 55.300 -0.229 0.000 0.988 268 M CB 1.950 34.007 32.600 -0.905 0.000 1.673 268 M HN 0.297 nan 8.290 nan 0.000 0.441 269 I N 2.484 122.975 120.570 -0.132 0.000 2.406 269 I HA 0.380 4.551 4.170 0.001 0.000 0.290 269 I C 0.439 176.294 176.117 -0.436 0.000 0.999 269 I CA -0.369 60.822 61.300 -0.183 0.000 1.124 269 I CB 1.814 39.706 38.000 -0.180 0.000 1.289 269 I HN 0.682 nan 8.210 nan 0.000 0.441 270 T N 3.221 117.514 114.554 -0.435 0.000 2.895 270 T HA 0.718 5.069 4.350 0.001 0.000 0.283 270 T C -0.621 173.753 174.700 -0.543 0.000 1.014 270 T CA -0.397 61.444 62.100 -0.431 0.000 1.037 270 T CB 1.303 69.888 68.868 -0.471 0.000 1.006 270 T HN 0.158 nan 8.240 nan 0.000 0.468 271 F N 1.621 121.434 119.950 -0.228 0.000 2.483 271 F HA 0.545 5.073 4.527 0.002 0.000 0.329 271 F C -2.178 173.292 175.800 -0.549 0.000 1.064 271 F CA -2.800 54.912 58.000 -0.480 0.000 0.986 271 F CB 1.291 40.136 39.000 -0.258 0.000 1.218 271 F HN 0.373 nan 8.300 nan 0.000 0.484 272 P HA -0.114 nan 4.420 nan 0.000 0.260 272 P C -0.503 176.584 177.300 -0.355 0.000 1.172 272 P CA 0.943 63.669 63.100 -0.623 0.000 0.760 272 P CB -0.128 30.883 31.700 -1.149 0.000 0.773 273 Y N 1.637 121.789 120.300 -0.247 0.000 4.490 273 Y HA -0.227 4.324 4.550 0.001 0.000 0.233 273 Y C 0.625 176.470 175.900 -0.091 0.000 1.101 273 Y CA 1.307 59.342 58.100 -0.108 0.000 2.010 273 Y CB -1.673 36.877 38.460 0.149 0.000 1.622 273 Y HN 0.470 nan 8.280 nan 0.000 0.675 274 G N 1.078 109.801 108.800 -0.129 0.000 2.393 274 G HA2 0.378 4.339 3.960 0.001 0.000 0.311 274 G HA3 0.378 4.339 3.960 0.001 0.000 0.311 274 G C -0.739 174.188 174.900 0.046 0.000 1.067 274 G CA -0.379 44.724 45.100 0.005 0.000 1.000 274 G HN 0.306 nan 8.290 nan 0.000 0.422 275 Y N 3.619 123.943 120.300 0.040 0.000 2.526 275 Y HA 0.216 4.766 4.550 0.001 0.000 0.330 275 Y C 1.349 177.529 175.900 0.467 0.000 1.156 275 Y CA 0.380 58.569 58.100 0.148 0.000 1.419 275 Y CB 0.590 39.112 38.460 0.103 0.000 1.250 275 Y HN 0.654 nan 8.280 nan 0.000 0.540 276 H N 0.988 120.281 119.070 0.373 0.000 2.980 276 H HA 0.931 5.488 4.556 0.001 0.000 0.367 276 H C -1.577 173.639 175.328 -0.186 0.000 1.206 276 H CA -1.358 54.811 56.048 0.201 0.000 1.126 276 H CB 1.438 31.405 29.762 0.342 0.000 1.838 276 H HN 0.663 nan 8.280 nan 0.000 0.552 277 A N 0.244 122.766 122.820 -0.496 0.000 2.599 277 A HA 0.869 5.190 4.320 0.001 0.000 0.290 277 A C -0.520 176.406 177.584 -1.095 0.000 1.101 277 A CA -0.260 51.218 52.037 -0.931 0.000 0.674 277 A CB 1.745 19.720 19.000 -1.708 0.000 1.277 277 A HN 1.449 nan 8.150 nan 0.000 0.419 278 G N -1.465 106.343 108.800 -1.654 0.000 2.321 278 G HA2 0.705 4.666 3.960 0.001 0.000 0.296 278 G HA3 0.705 4.666 3.960 0.001 0.000 0.296 278 G C -1.329 172.900 174.900 -1.117 0.000 1.287 278 G CA 0.221 44.466 45.100 -1.426 0.000 0.846 278 G HN 2.167 nan 8.290 nan 0.000 0.508 279 F N -1.244 118.190 119.950 -0.860 0.000 2.693 279 F HA 0.730 5.258 4.527 0.001 0.000 0.309 279 F C -1.038 174.564 175.800 -0.330 0.000 1.129 279 F CA -1.549 56.035 58.000 -0.694 0.000 0.948 279 F CB 1.202 39.433 39.000 -1.281 0.000 1.315 279 F HN 0.401 nan 8.300 nan 0.000 0.447 280 N N 0.930 119.586 118.700 -0.074 0.000 2.498 280 N HA 0.177 4.918 4.740 0.001 0.000 0.287 280 N C 0.035 175.778 175.510 0.389 0.000 1.097 280 N CA -0.446 52.643 53.050 0.064 0.000 0.973 280 N CB 1.103 39.593 38.487 0.004 0.000 1.153 280 N HN 0.761 nan 8.380 nan 0.000 0.472 281 H N 0.232 119.428 119.070 0.210 0.000 2.482 281 H HA 0.231 4.788 4.556 0.001 0.000 0.286 281 H C 1.275 176.867 175.328 0.440 0.000 1.017 281 H CA 0.702 56.987 56.048 0.396 0.000 1.322 281 H CB 0.306 30.196 29.762 0.214 0.000 1.426 281 H HN 0.767 nan 8.280 nan 0.000 0.546 282 G N -1.465 107.610 108.800 0.458 0.000 0.000 282 G HA2 0.164 4.125 3.960 0.001 0.000 0.000 282 G HA3 0.164 4.125 3.960 0.001 0.000 0.000 282 G C -1.491 173.633 174.900 0.373 0.000 0.000 282 G CA -0.930 44.419 45.100 0.415 0.000 0.000 282 G HN 0.068 nan 8.290 nan 0.000 0.000 283 F N 2.897 123.005 119.950 0.263 0.000 2.590 283 F HA 0.431 4.959 4.527 0.002 0.000 0.389 283 F C 0.385 176.356 175.800 0.286 0.000 1.049 283 F CA -0.253 57.930 58.000 0.304 0.000 1.199 283 F CB -0.128 39.043 39.000 0.285 0.000 1.058 283 F HN 0.783 nan 8.300 nan 0.000 0.556 284 N N 4.738 123.190 118.700 -0.413 0.000 3.039 284 N HA 0.468 5.209 4.740 0.001 0.000 0.257 284 N C -1.950 173.132 175.510 -0.713 0.000 1.497 284 N CA -0.899 51.836 53.050 -0.525 0.000 0.861 284 N CB 1.478 39.809 38.487 -0.260 0.000 1.479 284 N HN 0.644 nan 8.380 nan 0.000 0.547 285 C N 0.414 119.120 119.300 -0.991 0.000 2.551 285 C HA 0.932 5.393 4.460 0.001 0.000 0.332 285 C C -0.943 173.631 174.990 -0.693 0.000 1.139 285 C CA -0.053 58.350 59.018 -1.026 0.000 1.328 285 C CB -0.102 26.727 27.740 -1.518 0.000 1.903 285 C HN 0.988 nan 8.230 nan 0.000 0.459 286 A N 4.263 126.837 122.820 -0.410 0.000 2.356 286 A HA 0.865 5.186 4.320 0.001 0.000 0.323 286 A C -0.946 176.664 177.584 0.044 0.000 1.119 286 A CA -0.402 51.529 52.037 -0.177 0.000 0.790 286 A CB 1.231 20.140 19.000 -0.151 0.000 1.273 286 A HN 0.936 nan 8.150 nan 0.000 0.452 287 E N 0.568 120.871 120.200 0.171 0.000 2.210 287 E HA 0.628 4.979 4.350 0.001 0.000 0.266 287 E C -0.697 176.069 176.600 0.277 0.000 0.883 287 E CA -0.400 56.180 56.400 0.300 0.000 0.761 287 E CB 1.426 31.437 29.700 0.518 0.000 1.156 287 E HN 0.840 nan 8.360 nan 0.000 0.412 288 S N 2.385 118.263 115.700 0.297 0.000 2.607 288 S HA 0.743 5.214 4.470 0.001 0.000 0.273 288 S C -0.709 173.987 174.600 0.159 0.000 1.148 288 S CA -0.672 57.667 58.200 0.231 0.000 0.833 288 S CB 2.161 65.478 63.200 0.194 0.000 1.130 288 S HN 0.460 nan 8.310 nan 0.000 0.470 289 T N 0.162 114.772 114.554 0.092 0.000 2.739 289 T HA 0.511 4.862 4.350 0.001 0.000 0.303 289 T C -1.585 173.125 174.700 0.016 0.000 1.389 289 T CA -0.697 61.405 62.100 0.003 0.000 1.001 289 T CB 1.213 70.051 68.868 -0.051 0.000 1.436 289 T HN 0.814 nan 8.240 nan 0.000 0.500 290 N N -0.036 118.637 118.700 -0.046 0.000 2.476 290 N HA 0.817 5.558 4.740 0.001 0.000 0.276 290 N C -1.007 174.489 175.510 -0.023 0.000 1.204 290 N CA -0.577 52.423 53.050 -0.084 0.000 0.974 290 N CB 0.996 39.386 38.487 -0.162 0.000 1.204 290 N HN 0.544 nan 8.380 nan 0.000 0.543 291 F N -1.774 118.048 119.950 -0.213 0.000 2.779 291 F HA 0.875 5.403 4.527 0.001 0.000 0.316 291 F C -1.712 173.875 175.800 -0.357 0.000 1.164 291 F CA -1.224 56.611 58.000 -0.275 0.000 0.924 291 F CB 0.779 39.629 39.000 -0.250 0.000 1.348 291 F HN 0.469 nan 8.300 nan 0.000 0.467 292 A N 0.609 123.332 122.820 -0.162 0.000 2.469 292 A HA 0.931 5.252 4.320 0.001 0.000 0.299 292 A C -0.696 176.815 177.584 -0.122 0.000 1.098 292 A CA -0.194 51.657 52.037 -0.309 0.000 0.737 292 A CB 1.508 20.198 19.000 -0.517 0.000 1.312 292 A HN 1.564 nan 8.150 nan 0.000 0.414 293 T N -2.103 112.432 114.554 -0.033 0.000 2.812 293 T HA 0.506 4.857 4.350 0.001 0.000 0.294 293 T C 0.688 175.412 174.700 0.040 0.000 1.159 293 T CA -0.678 61.394 62.100 -0.046 0.000 1.008 293 T CB 1.264 70.066 68.868 -0.110 0.000 1.289 293 T HN 0.551 nan 8.240 nan 0.000 0.514 294 R N -0.248 120.193 120.500 -0.099 0.000 2.105 294 R HA -0.001 4.340 4.340 0.001 0.000 0.239 294 R C 2.616 178.897 176.300 -0.032 0.000 1.135 294 R CA 1.403 57.397 56.100 -0.178 0.000 0.967 294 R CB -0.276 29.899 30.300 -0.209 0.000 0.861 294 R HN 0.585 nan 8.270 nan 0.000 0.442 295 R N -0.055 120.483 120.500 0.065 0.000 2.152 295 R HA -0.191 4.150 4.340 0.001 0.000 0.232 295 R C 1.847 178.295 176.300 0.247 0.000 1.117 295 R CA 1.412 57.587 56.100 0.125 0.000 0.981 295 R CB -0.230 30.153 30.300 0.139 0.000 0.870 295 R HN 0.363 nan 8.270 nan 0.000 0.451 296 W N 1.038 122.416 121.300 0.130 0.000 2.392 296 W HA -0.124 4.537 4.660 0.001 0.000 0.279 296 W C 1.249 177.790 176.519 0.037 0.000 1.225 296 W CA 1.052 58.456 57.345 0.099 0.000 1.233 296 W CB -0.149 29.343 29.460 0.054 0.000 1.122 296 W HN 0.021 nan 8.180 nan 0.000 0.561 297 I N 0.789 121.130 120.570 -0.383 0.000 2.151 297 I HA -0.347 3.824 4.170 0.001 0.000 0.243 297 I C 2.438 178.138 176.117 -0.695 0.000 1.080 297 I CA 2.103 62.959 61.300 -0.739 0.000 1.339 297 I CB -0.733 37.060 38.000 -0.344 0.000 1.039 297 I HN -0.049 nan 8.210 nan 0.000 0.409 298 E N 0.416 120.360 120.200 -0.428 0.000 2.110 298 E HA -0.221 4.130 4.350 0.001 0.000 0.193 298 E C 2.031 178.358 176.600 -0.455 0.000 0.988 298 E CA 1.629 57.781 56.400 -0.414 0.000 0.804 298 E CB -0.328 29.148 29.700 -0.373 0.000 0.745 298 E HN 0.494 nan 8.360 nan 0.000 0.458 299 Y N -0.495 119.539 120.300 -0.443 0.000 2.128 299 Y HA -0.111 4.440 4.550 0.001 0.000 0.284 299 Y C 2.389 178.031 175.900 -0.430 0.000 1.154 299 Y CA 1.447 59.336 58.100 -0.351 0.000 1.149 299 Y CB -0.811 37.527 38.460 -0.204 0.000 0.976 299 Y HN 0.197 nan 8.280 nan 0.000 0.505 300 G N -0.118 108.220 108.800 -0.771 0.000 2.440 300 G HA2 -0.262 3.699 3.960 0.001 0.000 0.218 300 G HA3 -0.262 3.699 3.960 0.001 0.000 0.218 300 G C 1.602 176.324 174.900 -0.297 0.000 1.154 300 G CA 1.057 45.768 45.100 -0.648 0.000 0.767 300 G HN 0.324 nan 8.290 nan 0.000 0.552 301 K N -0.124 120.061 120.400 -0.358 0.000 2.147 301 K HA -0.043 4.278 4.320 0.001 0.000 0.205 301 K C 2.374 178.965 176.600 -0.016 0.000 1.049 301 K CA 1.187 57.395 56.287 -0.132 0.000 0.936 301 K CB -0.038 32.323 32.500 -0.232 0.000 0.722 301 K HN 0.344 nan 8.250 nan 0.000 0.446 302 Q N -0.214 119.529 119.800 -0.095 0.000 2.282 302 Q HA 0.226 4.567 4.340 0.001 0.000 0.206 302 Q C -0.399 175.584 176.000 -0.028 0.000 0.878 302 Q CA -0.465 55.300 55.803 -0.064 0.000 0.944 302 Q CB 1.144 29.796 28.738 -0.144 0.000 1.100 302 Q HN 0.168 nan 8.270 nan 0.000 0.509 303 A N 0.978 123.805 122.820 0.012 0.000 2.520 303 A HA 0.239 4.559 4.320 0.001 0.000 0.245 303 A C 0.069 177.700 177.584 0.078 0.000 1.072 303 A CA -0.107 51.974 52.037 0.073 0.000 0.761 303 A CB 0.383 19.464 19.000 0.134 0.000 1.004 303 A HN 0.106 nan 8.150 nan 0.000 0.499 304 V N 4.949 124.915 119.914 0.088 0.000 2.406 304 V HA 0.260 4.381 4.120 0.001 0.000 0.272 304 V C 0.283 176.436 176.094 0.099 0.000 1.043 304 V CA -0.063 62.289 62.300 0.086 0.000 0.915 304 V CB 0.553 32.427 31.823 0.085 0.000 0.988 304 V HN 0.707 nan 8.190 nan 0.000 0.466 305 L N 3.867 125.145 121.223 0.092 0.000 2.344 305 L HA 0.482 4.823 4.340 0.001 0.000 0.272 305 L C 0.459 177.385 176.870 0.092 0.000 1.035 305 L CA -0.508 54.390 54.840 0.097 0.000 0.807 305 L CB 1.645 43.766 42.059 0.102 0.000 1.237 305 L HN 0.702 nan 8.230 nan 0.000 0.442 306 C N 1.498 120.856 119.300 0.097 0.000 2.633 306 C HA 0.094 4.555 4.460 0.001 0.000 0.415 306 C C 1.590 176.656 174.990 0.127 0.000 1.393 306 C CA -0.049 59.038 59.018 0.115 0.000 1.700 306 C CB -0.334 27.499 27.740 0.156 0.000 2.541 306 C HN 0.916 nan 8.230 nan 0.000 0.603 307 S N 2.497 118.277 115.700 0.132 0.000 2.554 307 S HA 0.061 4.532 4.470 0.001 0.000 0.226 307 S C 0.839 175.507 174.600 0.113 0.000 0.980 307 S CA 0.294 58.560 58.200 0.110 0.000 0.939 307 S CB -0.579 62.677 63.200 0.094 0.000 0.832 307 S HN 1.118 nan 8.310 nan 0.000 0.486 308 C N 0.398 119.786 119.300 0.147 0.000 3.336 308 C HA 0.548 5.009 4.460 0.001 0.000 0.291 308 C C 0.539 175.588 174.990 0.098 0.000 1.363 308 C CA -0.909 58.184 59.018 0.124 0.000 1.737 308 C CB -0.865 26.966 27.740 0.152 0.000 2.274 308 C HN 0.337 nan 8.230 nan 0.000 0.663 309 R N 0.574 121.140 120.500 0.110 0.000 2.561 309 R HA 0.585 4.926 4.340 0.001 0.000 0.297 309 R C 0.263 176.610 176.300 0.078 0.000 0.969 309 R CA 0.203 56.352 56.100 0.081 0.000 0.879 309 R CB 1.361 31.713 30.300 0.086 0.000 1.178 309 R HN 0.165 nan 8.270 nan 0.000 0.445 310 K N 2.037 122.474 120.400 0.061 0.000 2.551 310 K HA 0.006 4.327 4.320 0.001 0.000 0.204 310 K C 0.325 176.959 176.600 0.057 0.000 1.033 310 K CA 0.711 57.032 56.287 0.058 0.000 1.187 310 K CB -0.431 nan 32.500 nan 0.000 0.900 310 K HN 0.818 nan 8.250 nan 0.000 0.499 311 D N -1.783 118.655 120.400 0.063 0.000 2.525 311 D HA 0.077 4.718 4.640 0.001 0.000 0.231 311 D C 0.268 176.611 176.300 0.072 0.000 1.216 311 D CA -0.430 53.606 54.000 0.061 0.000 0.813 311 D CB 0.028 40.861 40.800 0.053 0.000 1.108 311 D HN 0.164 nan 8.370 nan 0.000 0.524 312 M N 1.433 121.083 119.600 0.084 0.000 2.198 312 M HA 0.179 4.660 4.480 0.001 0.000 0.315 312 M C 0.361 176.714 176.300 0.088 0.000 1.134 312 M CA -0.384 54.972 55.300 0.095 0.000 1.171 312 M CB 1.739 34.407 32.600 0.113 0.000 1.413 312 M HN -0.252 nan 8.290 nan 0.000 0.467 313 V N 2.829 122.796 119.914 0.089 0.000 2.455 313 V HA 0.199 4.319 4.120 0.001 0.000 0.273 313 V C 0.458 176.614 176.094 0.104 0.000 1.045 313 V CA -0.197 62.155 62.300 0.086 0.000 0.976 313 V CB 0.509 32.375 31.823 0.071 0.000 0.993 313 V HN 0.549 nan 8.190 nan 0.000 0.475 314 K N 5.998 126.463 120.400 0.109 0.000 2.579 314 K HA 0.525 4.846 4.320 0.001 0.000 0.250 314 K C -1.221 175.468 176.600 0.150 0.000 0.952 314 K CA -0.439 55.926 56.287 0.130 0.000 0.857 314 K CB 1.684 34.252 32.500 0.114 0.000 1.123 314 K HN 0.572 nan 8.250 nan 0.000 0.433 315 I N 1.921 122.608 120.570 0.194 0.000 2.359 315 I HA 0.098 4.269 4.170 0.001 0.000 0.294 315 I C 0.774 177.062 176.117 0.285 0.000 0.987 315 I CA -0.564 60.882 61.300 0.243 0.000 1.225 315 I CB 1.817 39.996 38.000 0.298 0.000 1.366 315 I HN 0.446 nan 8.210 nan 0.000 0.466 316 S N 6.321 122.185 115.700 0.273 0.000 2.515 316 S HA 0.097 4.568 4.470 0.001 0.000 0.285 316 S C 1.140 175.984 174.600 0.406 0.000 1.265 316 S CA -0.438 57.938 58.200 0.294 0.000 1.079 316 S CB 0.430 63.768 63.200 0.229 0.000 0.877 316 S HN 0.508 nan 8.310 nan 0.000 0.493 317 M N 3.410 123.268 119.600 0.430 0.000 2.558 317 M HA 0.015 4.496 4.480 0.001 0.000 0.255 317 M C 1.790 178.302 176.300 0.354 0.000 1.113 317 M CA 0.500 56.046 55.300 0.411 0.000 1.097 317 M CB -1.253 31.466 32.600 0.198 0.000 1.426 317 M HN 0.765 nan 8.290 nan 0.000 0.488 318 D N 0.343 121.024 120.400 0.468 0.000 2.149 318 D HA -0.174 4.467 4.640 0.001 0.000 0.194 318 D C 1.938 178.400 176.300 0.270 0.000 1.001 318 D CA 1.327 55.632 54.000 0.509 0.000 0.849 318 D CB 0.374 41.466 40.800 0.488 0.000 0.939 318 D HN 0.192 nan 8.370 nan 0.000 0.449 319 V N -0.152 119.832 119.914 0.116 0.000 2.427 319 V HA -0.218 3.903 4.120 0.001 0.000 0.248 319 V C 2.043 178.058 176.094 -0.132 0.000 1.051 319 V CA 1.464 63.704 62.300 -0.099 0.000 1.048 319 V CB -0.544 31.127 31.823 -0.253 0.000 0.666 319 V HN 0.141 nan 8.190 nan 0.000 0.456 320 F N -0.599 119.441 119.950 0.151 0.000 2.163 320 F HA -0.055 4.473 4.527 0.002 0.000 0.297 320 F C 2.295 178.185 175.800 0.151 0.000 1.094 320 F CA 1.749 59.904 58.000 0.259 0.000 1.290 320 F CB -0.617 38.508 39.000 0.209 0.000 1.017 320 F HN 0.007 nan 8.300 nan 0.000 0.483 321 V N 0.417 120.409 119.914 0.131 0.000 2.358 321 V HA -0.249 3.872 4.120 0.001 0.000 0.246 321 V C 2.480 178.624 176.094 0.084 0.000 1.047 321 V CA 1.926 64.210 62.300 -0.027 0.000 1.035 321 V CB -0.700 30.861 31.823 -0.437 0.000 0.658 321 V HN 0.269 nan 8.190 nan 0.000 0.452 322 R N 0.754 121.274 120.500 0.034 0.000 2.070 322 R HA -0.233 4.108 4.340 0.001 0.000 0.233 322 R C 2.401 178.585 176.300 -0.193 0.000 1.137 322 R CA 2.315 58.286 56.100 -0.214 0.000 0.945 322 R CB -0.264 29.800 30.300 -0.393 0.000 0.845 322 R HN 0.481 nan 8.270 nan 0.000 0.430 323 K N -0.696 119.564 120.400 -0.233 0.000 2.031 323 K HA -0.091 4.230 4.320 0.001 0.000 0.205 323 K C 1.318 177.617 176.600 -0.501 0.000 1.049 323 K CA 1.612 57.620 56.287 -0.466 0.000 0.939 323 K CB 0.020 32.081 32.500 -0.732 0.000 0.717 323 K HN 0.213 nan 8.250 nan 0.000 0.438 324 F N -0.150 119.806 119.950 0.010 0.000 2.704 324 F HA 0.257 4.785 4.527 0.002 0.000 0.304 324 F C 0.363 176.160 175.800 -0.004 0.000 1.094 324 F CA -0.306 57.706 58.000 0.020 0.000 1.275 324 F CB 0.802 39.840 39.000 0.064 0.000 1.073 324 F HN -0.099 nan 8.300 nan 0.000 0.586 325 Q N 0.069 119.942 119.800 0.122 0.000 2.563 325 Q HA 0.180 4.520 4.340 0.001 0.000 0.367 325 Q C -2.111 173.926 176.000 0.061 0.000 0.845 325 Q CA -1.309 54.532 55.803 0.064 0.000 1.077 325 Q CB 0.816 29.561 28.738 0.011 0.000 1.409 325 Q HN 0.057 nan 8.270 nan 0.000 0.396 326 P HA -0.214 nan 4.420 nan 0.000 0.218 326 P C 0.530 177.877 177.300 0.079 0.000 1.148 326 P CA 1.393 64.514 63.100 0.034 0.000 0.822 326 P CB 0.373 32.064 31.700 -0.015 0.000 0.784 327 E N -0.315 119.921 120.200 0.059 0.000 2.110 327 E HA -0.151 4.200 4.350 0.001 0.000 0.193 327 E C 1.800 178.451 176.600 0.084 0.000 0.988 327 E CA 1.170 57.605 56.400 0.058 0.000 0.804 327 E CB -0.623 29.098 29.700 0.036 0.000 0.745 327 E HN 0.272 nan 8.360 nan 0.000 0.458 328 R N -1.132 119.426 120.500 0.097 0.000 2.334 328 R HA 0.135 4.475 4.340 0.001 0.000 0.212 328 R C 1.461 177.870 176.300 0.182 0.000 0.897 328 R CA -0.059 56.103 56.100 0.103 0.000 1.056 328 R CB -0.078 30.251 30.300 0.048 0.000 1.046 328 R HN 0.167 nan 8.270 nan 0.000 0.513 329 Y N 2.180 122.542 120.300 0.103 0.000 2.097 329 Y HA -0.313 4.238 4.550 0.001 0.000 0.282 329 Y C 2.249 178.290 175.900 0.235 0.000 1.152 329 Y CA 1.815 60.033 58.100 0.196 0.000 1.136 329 Y CB 0.077 38.617 38.460 0.132 0.000 0.975 329 Y HN -0.140 nan 8.280 nan 0.000 0.498 330 K N -0.255 120.254 120.400 0.181 0.000 2.057 330 K HA -0.211 4.110 4.320 0.001 0.000 0.207 330 K C 2.124 178.726 176.600 0.004 0.000 1.049 330 K CA 1.559 57.883 56.287 0.061 0.000 0.931 330 K CB -0.467 32.096 32.500 0.104 0.000 0.714 330 K HN 0.391 nan 8.250 nan 0.000 0.440 331 L N 0.358 121.614 121.223 0.054 0.000 2.042 331 L HA -0.166 4.175 4.340 0.001 0.000 0.210 331 L C 2.084 178.986 176.870 0.053 0.000 1.076 331 L CA 1.793 56.660 54.840 0.045 0.000 0.749 331 L CB -0.484 41.612 42.059 0.062 0.000 0.893 331 L HN 0.426 nan 8.230 nan 0.000 0.432 332 W N 0.286 121.512 121.300 -0.124 0.000 2.407 332 W HA -0.187 4.474 4.660 0.002 0.000 0.305 332 W C 2.515 178.924 176.519 -0.184 0.000 1.196 332 W CA 1.532 58.792 57.345 -0.142 0.000 1.311 332 W CB -0.188 29.189 29.460 -0.138 0.000 1.135 332 W HN -0.069 nan 8.180 nan 0.000 0.514 333 K N 0.810 120.978 120.400 -0.386 0.000 2.152 333 K HA -0.067 4.254 4.320 0.001 0.000 0.206 333 K C 1.937 178.312 176.600 -0.375 0.000 1.048 333 K CA 1.725 57.662 56.287 -0.584 0.000 0.933 333 K CB -0.798 31.398 32.500 -0.506 0.000 0.721 333 K HN 0.128 nan 8.250 nan 0.000 0.447 334 A N -0.797 121.886 122.820 -0.228 0.000 2.259 334 A HA 0.306 4.627 4.320 0.001 0.000 0.208 334 A C 1.187 178.683 177.584 -0.146 0.000 1.201 334 A CA 0.658 52.603 52.037 -0.153 0.000 0.824 334 A CB -0.651 18.297 19.000 -0.087 0.000 0.838 334 A HN 0.405 nan 8.150 nan 0.000 0.485 335 G N -2.427 106.252 108.800 -0.202 0.000 2.153 335 G HA2 -0.136 3.825 3.960 0.001 0.000 0.252 335 G HA3 -0.136 3.825 3.960 0.001 0.000 0.252 335 G C 0.698 175.550 174.900 -0.079 0.000 0.994 335 G CA 1.107 46.110 45.100 -0.161 0.000 0.698 335 G HN 1.413 nan 8.290 nan 0.000 0.521 336 K N -0.268 120.103 120.400 -0.049 0.000 2.414 336 K HA 0.501 4.822 4.320 0.001 0.000 0.204 336 K C 0.468 177.075 176.600 0.011 0.000 1.026 336 K CA 0.682 56.958 56.287 -0.018 0.000 1.108 336 K CB 0.319 32.807 32.500 -0.019 0.000 0.855 336 K HN 0.403 nan 8.250 nan 0.000 0.517 337 D N 1.203 121.631 120.400 0.046 0.000 2.422 337 D HA 0.093 4.734 4.640 0.001 0.000 0.227 337 D C -0.420 175.900 176.300 0.034 0.000 1.190 337 D CA -0.410 53.632 54.000 0.069 0.000 0.905 337 D CB 0.351 41.251 40.800 0.167 0.000 1.034 337 D HN 0.174 nan 8.370 nan 0.000 0.507 338 N N 2.392 121.093 118.700 0.002 0.000 2.322 338 N HA 0.010 4.751 4.740 0.001 0.000 0.216 338 N C -0.260 175.225 175.510 -0.042 0.000 1.144 338 N CA 0.002 53.040 53.050 -0.020 0.000 0.830 338 N CB 0.309 38.783 38.487 -0.021 0.000 1.034 338 N HN 0.329 nan 8.380 nan 0.000 0.484 339 T N 0.723 115.246 114.554 -0.050 0.000 2.933 339 T HA 0.047 4.398 4.350 0.001 0.000 0.306 339 T C 0.568 175.195 174.700 -0.122 0.000 1.045 339 T CA 0.235 62.283 62.100 -0.086 0.000 1.143 339 T CB 1.136 69.942 68.868 -0.104 0.000 1.003 339 T HN -0.173 nan 8.240 nan 0.000 0.540 340 V N 5.170 125.004 119.914 -0.134 0.000 2.398 340 V HA 0.336 4.456 4.120 0.001 0.000 0.286 340 V C 0.516 176.468 176.094 -0.236 0.000 1.026 340 V CA -0.836 61.364 62.300 -0.165 0.000 0.868 340 V CB 1.323 33.073 31.823 -0.121 0.000 0.982 340 V HN 0.760 nan 8.190 nan 0.000 0.443 341 I N 4.182 124.543 120.570 -0.347 0.000 2.533 341 I HA 0.123 4.294 4.170 0.001 0.000 0.284 341 I C 0.290 176.116 176.117 -0.485 0.000 1.109 341 I CA 0.256 61.249 61.300 -0.511 0.000 1.412 341 I CB 0.464 37.968 38.000 -0.826 0.000 1.396 341 I HN 0.580 nan 8.210 nan 0.000 0.543 342 D N 6.608 126.803 120.400 -0.342 0.000 2.396 342 D HA 0.086 4.727 4.640 0.001 0.000 0.225 342 D C 1.024 177.230 176.300 -0.158 0.000 1.121 342 D CA -0.228 53.642 54.000 -0.217 0.000 0.853 342 D CB 0.641 41.380 40.800 -0.102 0.000 1.043 342 D HN 0.440 nan 8.370 nan 0.000 0.500 343 H N 1.957 121.055 119.070 0.045 0.000 2.546 343 H HA -0.068 4.488 4.556 0.001 0.000 0.277 343 H C 1.755 177.171 175.328 0.147 0.000 1.004 343 H CA 1.440 57.578 56.048 0.150 0.000 1.231 343 H CB 0.162 30.001 29.762 0.129 0.000 1.382 343 H HN 0.503 nan 8.280 nan 0.000 0.580 344 T N -1.414 113.243 114.554 0.172 0.000 3.009 344 T HA -0.007 4.344 4.350 0.001 0.000 0.258 344 T C 1.073 175.940 174.700 0.278 0.000 1.063 344 T CA -0.209 61.967 62.100 0.127 0.000 1.139 344 T CB -0.419 68.473 68.868 0.041 0.000 0.890 344 T HN -0.042 nan 8.240 nan 0.000 0.471 345 L N 4.560 125.883 121.223 0.167 0.000 2.455 345 L HA 0.374 4.715 4.340 0.001 0.000 0.272 345 L C -2.038 174.850 176.870 0.031 0.000 1.174 345 L CA -1.874 53.019 54.840 0.088 0.000 0.869 345 L CB 0.514 42.583 42.059 0.017 0.000 1.130 345 L HN 0.082 nan 8.230 nan 0.000 0.474 346 P HA 0.286 nan 4.420 nan 0.000 0.289 346 P C -0.571 176.681 177.300 -0.080 0.000 1.299 346 P CA -0.198 62.814 63.100 -0.147 0.000 0.766 346 P CB 0.178 31.812 31.700 -0.111 0.000 1.226 347 T N 0.000 114.508 114.554 -0.077 0.000 3.816 347 T HA 0.000 4.351 4.350 0.001 0.000 0.228 347 T CA 0.000 62.074 62.100 -0.044 0.000 1.349 347 T CB 0.000 68.849 68.868 -0.031 0.000 0.612 347 T HN 0.000 nan 8.240 nan 0.000 0.658