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 3it1_1_B DATA FIRST_RESID 6 DATA SEQUENCE SKLIFVSMIT RHGDRAPFAN IENANYSWGT ELSELTPIGM NQEYNLGLQL DATA SEQUENCE RKRYIDKFGL LPEHYVDQSI YVLSSHTNRT VVSAQSLLMG LYPAGTGPLI DATA SEQUENCE GDGDPAIKDR FQPIPIMTLS ADSRLIQFPY EQYLAVLKKY VYNSPEWQNK DATA SEQUENCE TKEAAPNFAK WQQILGNRIS GLNDVITVGD VLIVAQAHGK PLPKGLSQED DATA SEQUENCE ADQIIALTDW GLAQQFKSQK VSYIMGGKLT NRMIEDLNNA VNGKSKYKMT DATA SEQUENCE YYSGHDLTLL EVMGTLGVPL DTAPGYASNL EMELYKDGDI YTVKLRYNGK DATA SEQUENCE YVKLPIMDKN NSCSLDALNK YMQSINEKF 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 6 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.710 174.600 0.184 0.000 1.055 6 S CA 0.000 58.250 58.200 0.083 0.000 1.107 6 S CB 0.000 63.224 63.200 0.040 0.000 0.593 7 K N 2.170 122.701 120.400 0.220 0.000 2.378 7 K HA 0.816 5.136 4.320 0.001 0.000 0.252 7 K C -0.811 175.940 176.600 0.251 0.000 0.931 7 K CA -0.729 55.708 56.287 0.250 0.000 0.794 7 K CB 1.460 34.050 32.500 0.151 0.000 1.181 7 K HN 0.866 nan 8.250 nan 0.000 0.425 8 L N 3.393 124.727 121.223 0.185 0.000 2.410 8 L HA 0.380 4.721 4.340 0.001 0.000 0.273 8 L C 0.949 177.771 176.870 -0.081 0.000 1.144 8 L CA 0.045 54.737 54.840 -0.246 0.000 0.863 8 L CB 0.165 41.973 42.059 -0.419 0.000 1.140 8 L HN 0.823 nan 8.230 nan 0.000 0.463 9 I N 1.978 122.505 120.570 -0.072 0.000 4.323 9 I HA 0.466 4.636 4.170 0.001 0.000 0.328 9 I C -0.231 175.972 176.117 0.143 0.000 1.310 9 I CA -0.265 61.075 61.300 0.067 0.000 1.186 9 I CB 0.379 38.460 38.000 0.135 0.000 1.130 9 I HN 0.458 nan 8.210 nan 0.000 0.411 10 F N 0.999 120.870 119.950 -0.132 0.000 2.688 10 F HA 0.696 5.223 4.527 0.001 0.000 0.308 10 F C -1.961 173.722 175.800 -0.194 0.000 1.117 10 F CA -0.779 57.154 58.000 -0.113 0.000 0.976 10 F CB 1.823 40.796 39.000 -0.044 0.000 1.291 10 F HN -0.303 nan 8.300 nan 0.000 0.439 11 V N 3.477 122.742 119.914 -1.083 0.000 2.686 11 V HA 0.604 4.724 4.120 0.001 0.000 0.306 11 V C -0.821 174.703 176.094 -0.950 0.000 1.065 11 V CA -0.796 61.011 62.300 -0.822 0.000 0.894 11 V CB 1.829 33.136 31.823 -0.859 0.000 1.004 11 V HN 0.790 nan 8.190 nan 0.000 0.424 12 S N 5.188 120.682 115.700 -0.343 0.000 2.454 12 S HA 0.823 5.293 4.470 0.001 0.000 0.306 12 S C -0.717 173.888 174.600 0.008 0.000 1.100 12 S CA -0.523 57.640 58.200 -0.062 0.000 1.087 12 S CB 0.959 64.332 63.200 0.288 0.000 1.019 12 S HN 0.758 nan 8.310 nan 0.000 0.480 13 M N 5.595 125.235 119.600 0.065 0.000 2.464 13 M HA 0.617 5.098 4.480 0.001 0.000 0.308 13 M C -1.950 174.521 176.300 0.285 0.000 1.127 13 M CA -0.644 54.707 55.300 0.084 0.000 0.913 13 M CB 1.392 33.935 32.600 -0.095 0.000 1.689 13 M HN 0.627 nan 8.290 nan 0.000 0.445 14 I N 2.729 123.437 120.570 0.231 0.000 2.509 14 I HA 0.508 4.679 4.170 0.001 0.000 0.293 14 I C -0.257 175.982 176.117 0.204 0.000 1.020 14 I CA -0.665 60.799 61.300 0.273 0.000 1.088 14 I CB 2.503 40.613 38.000 0.183 0.000 1.267 14 I HN 0.721 nan 8.210 nan 0.000 0.430 15 T N 2.262 116.977 114.554 0.268 0.000 2.885 15 T HA 0.514 4.864 4.350 0.001 0.000 0.285 15 T C -0.388 174.361 174.700 0.081 0.000 1.019 15 T CA -0.945 61.247 62.100 0.153 0.000 1.010 15 T CB 2.059 71.040 68.868 0.189 0.000 1.022 15 T HN 0.601 nan 8.240 nan 0.000 0.466 16 R N 1.321 121.829 120.500 0.013 0.000 2.441 16 R HA 0.311 4.651 4.340 0.001 0.000 0.284 16 R C 0.436 176.692 176.300 -0.074 0.000 1.070 16 R CA -0.491 55.554 56.100 -0.092 0.000 1.047 16 R CB 0.343 30.571 30.300 -0.120 0.000 1.016 16 R HN 0.990 nan 8.270 nan 0.000 0.477 17 H N 1.124 120.199 119.070 0.008 0.000 2.703 17 H HA 0.320 4.876 4.556 0.001 0.000 0.377 17 H C 0.531 175.904 175.328 0.075 0.000 1.392 17 H CA -0.129 55.921 56.048 0.004 0.000 1.458 17 H CB 0.084 29.806 29.762 -0.067 0.000 1.529 17 H HN 0.707 nan 8.280 nan 0.000 0.619 18 G N -1.135 107.805 108.800 0.233 0.000 2.543 18 G HA2 0.075 4.036 3.960 0.001 0.000 0.290 18 G HA3 0.075 4.036 3.960 0.001 0.000 0.290 18 G C -0.511 174.210 174.900 -0.298 0.000 1.310 18 G CA -0.385 44.736 45.100 0.035 0.000 1.025 18 G HN 0.918 nan 8.290 nan 0.000 0.502 19 D N -0.022 119.866 120.400 -0.853 0.000 2.648 19 D HA 0.025 4.666 4.640 0.001 0.000 0.229 19 D C 0.477 176.412 176.300 -0.608 0.000 1.119 19 D CA 0.650 53.839 54.000 -1.352 0.000 0.850 19 D CB 0.444 40.830 40.800 -0.690 0.000 1.169 19 D HN 0.496 nan 8.370 nan 0.000 0.489 20 R N 1.516 121.715 120.500 -0.501 0.000 2.867 20 R HA 0.742 5.083 4.340 0.001 0.000 0.268 20 R C -0.688 175.373 176.300 -0.397 0.000 1.014 20 R CA -1.132 54.765 56.100 -0.338 0.000 0.946 20 R CB 0.879 30.987 30.300 -0.319 0.000 1.208 20 R HN 0.244 nan 8.270 nan 0.000 0.477 21 A N 1.447 123.971 122.820 -0.492 0.000 2.366 21 A HA 0.467 4.788 4.320 0.001 0.000 0.250 21 A C -2.115 174.997 177.584 -0.787 0.000 1.099 21 A CA -1.159 50.431 52.037 -0.746 0.000 0.794 21 A CB -0.416 18.244 19.000 -0.566 0.000 1.056 21 A HN 0.624 nan 8.150 nan 0.000 0.499 22 P HA 0.362 nan 4.420 nan 0.000 0.279 22 P C -0.031 176.914 177.300 -0.591 0.000 1.282 22 P CA -0.190 62.545 63.100 -0.608 0.000 0.788 22 P CB 0.243 31.715 31.700 -0.380 0.000 1.139 23 F N -0.987 118.921 119.950 -0.070 0.000 2.656 23 F HA 0.384 4.912 4.527 0.001 0.000 0.291 23 F C 1.332 177.134 175.800 0.002 0.000 1.122 23 F CA 0.503 58.480 58.000 -0.039 0.000 1.427 23 F CB -0.193 38.779 39.000 -0.046 0.000 1.125 23 F HN 0.216 nan 8.300 nan 0.000 0.583 24 A N -0.571 122.363 122.820 0.190 0.000 2.437 24 A HA 0.701 5.021 4.320 0.001 0.000 0.292 24 A C -0.868 176.826 177.584 0.184 0.000 1.173 24 A CA -0.672 51.466 52.037 0.168 0.000 0.785 24 A CB 1.004 20.101 19.000 0.162 0.000 1.351 24 A HN 0.001 nan 8.150 nan 0.000 0.431 25 N N -0.326 118.482 118.700 0.180 0.000 2.335 25 N HA 0.503 5.244 4.740 0.001 0.000 0.304 25 N C -1.093 174.522 175.510 0.175 0.000 1.135 25 N CA -0.405 52.778 53.050 0.221 0.000 0.817 25 N CB 1.530 40.137 38.487 0.201 0.000 1.294 25 N HN 0.566 nan 8.380 nan 0.000 0.497 26 I N 2.100 122.790 120.570 0.201 0.000 2.452 26 I HA 0.005 4.175 4.170 0.001 0.000 0.287 26 I C 1.651 177.805 176.117 0.061 0.000 1.079 26 I CA -0.167 61.212 61.300 0.132 0.000 1.387 26 I CB 0.775 38.872 38.000 0.161 0.000 1.404 26 I HN 0.345 nan 8.210 nan 0.000 0.522 27 E N 4.065 124.295 120.200 0.050 0.000 2.118 27 E HA -0.187 4.164 4.350 0.001 0.000 0.195 27 E C 0.919 177.515 176.600 -0.007 0.000 0.992 27 E CA 1.444 57.860 56.400 0.027 0.000 0.804 27 E CB -0.023 29.697 29.700 0.033 0.000 0.741 27 E HN 0.565 nan 8.360 nan 0.000 0.458 28 N N -0.135 118.556 118.700 -0.015 0.000 2.268 28 N HA 0.132 4.872 4.740 0.001 0.000 0.204 28 N C -0.285 175.162 175.510 -0.105 0.000 1.124 28 N CA 0.151 53.177 53.050 -0.040 0.000 0.838 28 N CB 0.734 39.213 38.487 -0.012 0.000 0.994 28 N HN 0.005 nan 8.380 nan 0.000 0.489 29 A N 0.136 122.857 122.820 -0.166 0.000 2.322 29 A HA 0.600 4.920 4.320 0.001 0.000 0.327 29 A C -0.056 177.316 177.584 -0.353 0.000 1.134 29 A CA -0.645 51.168 52.037 -0.374 0.000 0.831 29 A CB 0.977 19.557 19.000 -0.701 0.000 1.288 29 A HN 0.066 nan 8.150 nan 0.000 0.472 30 N N 0.798 119.236 118.700 -0.437 0.000 2.735 30 N HA 0.212 4.952 4.740 0.001 0.000 0.312 30 N C -1.593 173.716 175.510 -0.336 0.000 1.843 30 N CA 0.077 52.949 53.050 -0.297 0.000 0.945 30 N CB 0.294 38.667 38.487 -0.190 0.000 1.299 30 N HN 0.549 nan 8.380 nan 0.000 0.489 31 Y N 1.278 121.384 120.300 -0.324 0.000 2.425 31 Y HA 0.072 4.622 4.550 0.001 0.000 0.331 31 Y C 1.357 176.793 175.900 -0.773 0.000 1.157 31 Y CA -0.760 56.945 58.100 -0.659 0.000 1.372 31 Y CB 0.611 38.445 38.460 -1.043 0.000 1.253 31 Y HN 0.079 nan 8.280 nan 0.000 0.536 32 S N 2.386 117.760 115.700 -0.543 0.000 2.552 32 S HA 0.287 4.758 4.470 0.001 0.000 0.314 32 S C -0.211 174.111 174.600 -0.464 0.000 1.099 32 S CA -0.997 56.929 58.200 -0.457 0.000 1.070 32 S CB 0.295 63.374 63.200 -0.202 0.000 0.998 32 S HN 0.771 nan 8.310 nan 0.000 0.474 33 W N 2.870 124.137 121.300 -0.055 0.000 2.576 33 W HA 0.320 4.980 4.660 0.000 0.000 0.270 33 W C 2.037 178.480 176.519 -0.128 0.000 1.255 33 W CA 0.070 57.325 57.345 -0.150 0.000 1.314 33 W CB -0.065 29.271 29.460 -0.206 0.000 1.101 33 W HN 1.113 nan 8.180 nan 0.000 0.595 34 G N 0.399 109.258 108.800 0.099 0.000 2.205 34 G HA2 -0.317 3.644 3.960 0.001 0.000 0.261 34 G HA3 -0.317 3.644 3.960 0.001 0.000 0.261 34 G C 0.302 175.232 174.900 0.050 0.000 0.980 34 G CA 0.884 46.019 45.100 0.057 0.000 0.632 34 G HN 0.362 nan 8.290 nan 0.000 0.533 35 T N -1.450 113.146 114.554 0.069 0.000 2.903 35 T HA 0.600 4.950 4.350 0.001 0.000 0.299 35 T C -0.396 174.318 174.700 0.023 0.000 1.093 35 T CA -0.336 61.772 62.100 0.014 0.000 1.002 35 T CB 2.277 71.121 68.868 -0.039 0.000 1.127 35 T HN 0.112 nan 8.240 nan 0.000 0.488 36 E N 1.984 122.178 120.200 -0.010 0.000 2.415 36 E HA 0.171 4.522 4.350 0.001 0.000 0.262 36 E C 0.353 176.920 176.600 -0.056 0.000 1.038 36 E CA -0.115 56.281 56.400 -0.007 0.000 0.921 36 E CB 0.424 30.114 29.700 -0.017 0.000 0.950 36 E HN 0.604 nan 8.360 nan 0.000 0.438 37 L N 2.026 123.231 121.223 -0.029 0.000 2.543 37 L HA -0.212 4.128 4.340 0.001 0.000 0.285 37 L C 1.497 178.261 176.870 -0.177 0.000 1.236 37 L CA 1.166 55.936 54.840 -0.116 0.000 0.871 37 L CB -0.193 41.854 42.059 -0.019 0.000 1.121 37 L HN 0.938 nan 8.230 nan 0.000 0.501 38 S N -0.423 115.035 115.700 -0.405 0.000 2.361 38 S HA -0.190 4.281 4.470 0.001 0.000 0.247 38 S C 0.299 174.710 174.600 -0.315 0.000 1.218 38 S CA 1.023 58.945 58.200 -0.464 0.000 1.502 38 S CB -1.180 62.012 63.200 -0.013 0.000 1.893 38 S HN 0.736 nan 8.310 nan 0.000 0.610 39 E N 1.262 121.313 120.200 -0.248 0.000 2.349 39 E HA 0.561 4.911 4.350 0.001 0.000 0.265 39 E C 0.163 176.624 176.600 -0.233 0.000 1.064 39 E CA -0.681 55.603 56.400 -0.193 0.000 0.886 39 E CB 0.964 30.588 29.700 -0.128 0.000 1.036 39 E HN 0.468 nan 8.360 nan 0.000 0.413 40 L N 2.042 123.141 121.223 -0.207 0.000 2.453 40 L HA 0.034 4.375 4.340 0.001 0.000 0.272 40 L C 0.616 177.396 176.870 -0.149 0.000 1.182 40 L CA 0.425 55.145 54.840 -0.199 0.000 0.858 40 L CB 0.513 42.474 42.059 -0.163 0.000 1.120 40 L HN 0.574 nan 8.230 nan 0.000 0.474 41 T N 1.649 116.118 114.554 -0.140 0.000 2.881 41 T HA 0.421 4.772 4.350 0.001 0.000 0.278 41 T C -1.883 172.783 174.700 -0.058 0.000 0.982 41 T CA -1.566 60.492 62.100 -0.069 0.000 0.989 41 T CB 0.902 69.781 68.868 0.019 0.000 1.058 41 T HN 0.465 nan 8.240 nan 0.000 0.529 42 P HA -0.007 nan 4.420 nan 0.000 0.216 42 P C 1.605 178.879 177.300 -0.043 0.000 1.150 42 P CA 0.905 63.984 63.100 -0.036 0.000 0.837 42 P CB -0.137 31.552 31.700 -0.019 0.000 0.786 43 I N -0.917 119.628 120.570 -0.041 0.000 2.208 43 I HA -0.205 3.965 4.170 0.001 0.000 0.245 43 I C 2.458 178.518 176.117 -0.095 0.000 1.097 43 I CA 1.850 63.104 61.300 -0.077 0.000 1.363 43 I CB -1.127 36.790 38.000 -0.138 0.000 1.051 43 I HN 0.025 nan 8.210 nan 0.000 0.413 44 G N 0.497 109.220 108.800 -0.130 0.000 2.418 44 G HA2 -0.231 3.730 3.960 0.001 0.000 0.217 44 G HA3 -0.231 3.730 3.960 0.001 0.000 0.217 44 G C 1.719 176.579 174.900 -0.067 0.000 1.158 44 G CA 0.505 45.517 45.100 -0.146 0.000 0.771 44 G HN 0.233 nan 8.290 nan 0.000 0.545 45 M N 0.449 120.015 119.600 -0.056 0.000 2.117 45 M HA -0.083 4.397 4.480 0.001 0.000 0.262 45 M C 2.433 178.745 176.300 0.020 0.000 1.065 45 M CA 1.297 56.579 55.300 -0.030 0.000 1.114 45 M CB -0.463 32.103 32.600 -0.056 0.000 1.361 45 M HN 0.290 nan 8.290 nan 0.000 0.408 46 N N 0.345 119.052 118.700 0.012 0.000 2.120 46 N HA -0.198 4.543 4.740 0.001 0.000 0.188 46 N C 1.659 177.227 175.510 0.097 0.000 1.024 46 N CA 1.484 54.580 53.050 0.076 0.000 0.852 46 N CB 0.012 38.517 38.487 0.030 0.000 1.003 46 N HN 0.513 nan 8.380 nan 0.000 0.424 47 Q N 0.081 119.898 119.800 0.028 0.000 2.084 47 Q HA -0.104 4.237 4.340 0.001 0.000 0.202 47 Q C 1.770 177.777 176.000 0.013 0.000 0.978 47 Q CA 1.133 56.943 55.803 0.012 0.000 0.844 47 Q CB 0.075 28.812 28.738 -0.002 0.000 0.898 47 Q HN 0.380 nan 8.270 nan 0.000 0.426 48 E N -0.124 120.093 120.200 0.029 0.000 2.072 48 E HA -0.169 4.181 4.350 0.001 0.000 0.190 48 E C 1.779 178.395 176.600 0.027 0.000 0.982 48 E CA 0.744 57.157 56.400 0.023 0.000 0.803 48 E CB -0.312 29.412 29.700 0.039 0.000 0.755 48 E HN 0.409 nan 8.360 nan 0.000 0.453 49 Y N 2.868 123.138 120.300 -0.050 0.000 2.128 49 Y HA -0.215 4.335 4.550 0.001 0.000 0.284 49 Y C 1.854 177.721 175.900 -0.055 0.000 1.154 49 Y CA 1.740 59.808 58.100 -0.053 0.000 1.149 49 Y CB -0.386 38.044 38.460 -0.050 0.000 0.976 49 Y HN -0.019 nan 8.280 nan 0.000 0.505 50 N N 0.403 118.976 118.700 -0.212 0.000 2.244 50 N HA -0.158 4.583 4.740 0.001 0.000 0.183 50 N C 1.873 177.236 175.510 -0.245 0.000 1.016 50 N CA 1.363 54.233 53.050 -0.301 0.000 0.866 50 N CB -0.454 37.965 38.487 -0.113 0.000 0.980 50 N HN 0.429 nan 8.380 nan 0.000 0.430 51 L N 1.276 122.401 121.223 -0.165 0.000 2.046 51 L HA 0.009 4.349 4.340 0.001 0.000 0.208 51 L C 2.126 178.884 176.870 -0.186 0.000 1.077 51 L CA 1.756 56.504 54.840 -0.152 0.000 0.747 51 L CB -1.177 40.814 42.059 -0.114 0.000 0.896 51 L HN 0.073 nan 8.230 nan 0.000 0.432 52 G N -0.219 108.458 108.800 -0.204 0.000 2.446 52 G HA2 -0.260 3.700 3.960 0.001 0.000 0.217 52 G HA3 -0.260 3.700 3.960 0.001 0.000 0.217 52 G C 1.630 176.379 174.900 -0.251 0.000 1.168 52 G CA 1.145 46.120 45.100 -0.208 0.000 0.771 52 G HN 0.449 nan 8.290 nan 0.000 0.551 53 L N -0.210 120.799 121.223 -0.356 0.000 2.042 53 L HA -0.186 4.154 4.340 0.001 0.000 0.210 53 L C 3.183 179.916 176.870 -0.229 0.000 1.076 53 L CA 1.521 56.167 54.840 -0.323 0.000 0.749 53 L CB -0.488 41.326 42.059 -0.408 0.000 0.893 53 L HN 0.305 nan 8.230 nan 0.000 0.432 54 Q N -0.274 119.400 119.800 -0.211 0.000 2.119 54 Q HA -0.168 4.172 4.340 0.001 0.000 0.201 54 Q C 2.341 178.238 176.000 -0.172 0.000 0.972 54 Q CA 1.237 56.935 55.803 -0.175 0.000 0.847 54 Q CB -0.114 28.528 28.738 -0.160 0.000 0.903 54 Q HN 0.495 nan 8.270 nan 0.000 0.433 55 L N 0.106 121.237 121.223 -0.153 0.000 2.141 55 L HA -0.157 4.184 4.340 0.001 0.000 0.209 55 L C 2.581 179.400 176.870 -0.086 0.000 1.094 55 L CA 1.012 55.798 54.840 -0.090 0.000 0.763 55 L CB -0.331 41.709 42.059 -0.031 0.000 0.908 55 L HN 0.175 nan 8.230 nan 0.000 0.437 56 R N 0.876 121.286 120.500 -0.149 0.000 2.081 56 R HA -0.181 4.160 4.340 0.001 0.000 0.235 56 R C 2.234 178.452 176.300 -0.137 0.000 1.131 56 R CA 1.501 57.497 56.100 -0.173 0.000 0.960 56 R CB -0.022 30.140 30.300 -0.229 0.000 0.856 56 R HN 0.231 nan 8.270 nan 0.000 0.436 57 K N -0.285 120.026 120.400 -0.148 0.000 2.147 57 K HA -0.172 4.149 4.320 0.001 0.000 0.205 57 K C 2.279 178.789 176.600 -0.149 0.000 1.049 57 K CA 1.498 57.703 56.287 -0.137 0.000 0.936 57 K CB -0.087 32.331 32.500 -0.137 0.000 0.722 57 K HN 0.181 nan 8.250 nan 0.000 0.446 58 R N -0.196 120.182 120.500 -0.203 0.000 2.052 58 R HA -0.062 4.279 4.340 0.001 0.000 0.224 58 R C 1.571 177.782 176.300 -0.148 0.000 1.149 58 R CA 1.185 57.116 56.100 -0.281 0.000 0.962 58 R CB -0.058 29.901 30.300 -0.567 0.000 0.856 58 R HN 0.115 nan 8.270 nan 0.000 0.433 59 Y N -0.226 120.135 120.300 0.103 0.000 2.517 59 Y HA 0.173 4.723 4.550 0.000 0.000 0.281 59 Y C 1.664 177.606 175.900 0.071 0.000 1.125 59 Y CA 0.304 58.469 58.100 0.108 0.000 1.283 59 Y CB 0.258 38.708 38.460 -0.017 0.000 1.042 59 Y HN 0.088 nan 8.280 nan 0.000 0.547 60 I N -1.010 119.625 120.570 0.109 0.000 2.962 60 I HA -0.096 4.074 4.170 0.001 0.000 0.246 60 I C 1.593 177.727 176.117 0.028 0.000 1.091 60 I CA 0.517 61.848 61.300 0.051 0.000 1.469 60 I CB -0.018 37.952 38.000 -0.050 0.000 1.324 60 I HN -0.084 nan 8.210 nan 0.000 0.461 61 D N 1.285 121.669 120.400 -0.026 0.000 2.097 61 D HA -0.191 4.450 4.640 0.001 0.000 0.197 61 D C 1.956 178.221 176.300 -0.058 0.000 0.984 61 D CA 1.422 55.395 54.000 -0.045 0.000 0.826 61 D CB -0.070 40.686 40.800 -0.073 0.000 0.973 61 D HN 0.210 nan 8.370 nan 0.000 0.460 62 K N -0.638 119.703 120.400 -0.098 0.000 2.044 62 K HA -0.013 4.307 4.320 0.001 0.000 0.204 62 K C 1.832 178.286 176.600 -0.243 0.000 1.045 62 K CA 0.595 56.745 56.287 -0.228 0.000 0.951 62 K CB -0.025 32.248 32.500 -0.378 0.000 0.738 62 K HN -0.017 nan 8.250 nan 0.000 0.443 63 F N 0.213 120.173 119.950 0.017 0.000 2.619 63 F HA 0.255 4.783 4.527 0.000 0.000 0.293 63 F C 1.356 177.203 175.800 0.078 0.000 1.119 63 F CA 0.703 58.749 58.000 0.077 0.000 1.445 63 F CB 0.406 39.489 39.000 0.138 0.000 1.119 63 F HN 0.342 nan 8.300 nan 0.000 0.573 64 G N 1.224 110.155 108.800 0.217 0.000 2.258 64 G HA2 -0.351 3.610 3.960 0.001 0.000 0.274 64 G HA3 -0.351 3.610 3.960 0.001 0.000 0.274 64 G C 1.164 176.164 174.900 0.166 0.000 1.021 64 G CA 0.641 45.833 45.100 0.154 0.000 0.798 64 G HN 0.427 nan 8.290 nan 0.000 0.507 65 L N -0.869 120.479 121.223 0.207 0.000 2.017 65 L HA 0.315 4.656 4.340 0.001 0.000 0.208 65 L C 1.412 178.352 176.870 0.117 0.000 1.073 65 L CA 1.761 56.684 54.840 0.138 0.000 0.745 65 L CB -0.111 42.004 42.059 0.093 0.000 0.894 65 L HN 0.391 nan 8.230 nan 0.000 0.432 66 L N 0.767 122.074 121.223 0.140 0.000 2.331 66 L HA 0.451 4.791 4.340 0.001 0.000 0.275 66 L C -2.123 174.846 176.870 0.166 0.000 1.022 66 L CA -2.123 52.814 54.840 0.162 0.000 0.812 66 L CB 1.315 43.496 42.059 0.202 0.000 1.257 66 L HN -0.003 nan 8.230 nan 0.000 0.435 67 P HA 0.157 nan 4.420 nan 0.000 0.276 67 P C -0.285 177.157 177.300 0.238 0.000 1.252 67 P CA -0.415 62.794 63.100 0.182 0.000 0.802 67 P CB 1.005 32.801 31.700 0.160 0.000 1.035 68 E N -0.778 119.500 120.200 0.130 0.000 2.204 68 E HA -0.125 4.225 4.350 0.001 0.000 0.194 68 E C -0.054 176.542 176.600 -0.008 0.000 0.989 68 E CA 1.074 57.460 56.400 -0.023 0.000 0.824 68 E CB -0.266 29.321 29.700 -0.187 0.000 0.756 68 E HN 0.595 nan 8.360 nan 0.000 0.477 69 H N -1.278 117.975 119.070 0.305 0.000 2.466 69 H HA 0.168 4.724 4.556 0.000 0.000 0.338 69 H C -1.084 174.291 175.328 0.078 0.000 1.091 69 H CA -0.935 55.256 56.048 0.239 0.000 1.207 69 H CB 0.660 30.495 29.762 0.121 0.000 1.466 69 H HN 0.010 nan 8.280 nan 0.000 0.493 70 Y N 2.980 123.133 120.300 -0.245 0.000 2.620 70 Y HA 0.169 4.719 4.550 -0.000 0.000 0.330 70 Y C -0.547 175.226 175.900 -0.211 0.000 1.186 70 Y CA -0.104 57.609 58.100 -0.645 0.000 1.467 70 Y CB 0.349 38.298 38.460 -0.852 0.000 1.262 70 Y HN 0.395 nan 8.280 nan 0.000 0.550 71 V N 7.135 126.469 119.914 -0.967 0.000 2.394 71 V HA 0.125 4.245 4.120 0.001 0.000 0.282 71 V C -0.295 175.239 176.094 -0.934 0.000 1.031 71 V CA -1.086 60.826 62.300 -0.647 0.000 0.881 71 V CB 1.193 32.814 31.823 -0.336 0.000 0.982 71 V HN 0.709 nan 8.190 nan 0.000 0.451 72 D N 4.242 124.382 120.400 -0.433 0.000 2.455 72 D HA 0.100 4.740 4.640 0.001 0.000 0.241 72 D C 0.860 177.099 176.300 -0.102 0.000 1.138 72 D CA 0.553 54.453 54.000 -0.166 0.000 0.877 72 D CB 0.581 41.383 40.800 0.003 0.000 1.187 72 D HN 0.683 nan 8.370 nan 0.000 0.451 73 Q N -0.119 119.731 119.800 0.082 0.000 2.460 73 Q HA -0.240 4.100 4.340 0.001 0.000 0.248 73 Q C 1.001 177.106 176.000 0.175 0.000 0.847 73 Q CA 0.994 56.900 55.803 0.172 0.000 1.214 73 Q CB -1.904 26.846 28.738 0.021 0.000 1.523 73 Q HN 0.584 nan 8.270 nan 0.000 0.602 74 S N -0.775 114.978 115.700 0.089 0.000 2.458 74 S HA 0.209 4.679 4.470 0.001 0.000 0.223 74 S C 0.774 175.594 174.600 0.367 0.000 1.019 74 S CA 0.202 58.481 58.200 0.131 0.000 0.937 74 S CB 0.416 63.553 63.200 -0.105 0.000 0.788 74 S HN 0.385 nan 8.310 nan 0.000 0.511 75 I N 1.102 121.934 120.570 0.437 0.000 2.533 75 I HA 0.401 4.571 4.170 0.001 0.000 0.290 75 I C -1.477 174.708 176.117 0.114 0.000 1.056 75 I CA -1.014 60.457 61.300 0.286 0.000 1.057 75 I CB 1.971 40.145 38.000 0.289 0.000 1.240 75 I HN 0.124 nan 8.210 nan 0.000 0.423 76 Y N 6.912 126.963 120.300 -0.415 0.000 2.328 76 Y HA 0.619 5.170 4.550 0.001 0.000 0.337 76 Y C -0.875 174.800 175.900 -0.376 0.000 1.008 76 Y CA -0.579 57.174 58.100 -0.580 0.000 1.129 76 Y CB 1.227 39.014 38.460 -1.122 0.000 1.185 76 Y HN 0.234 nan 8.280 nan 0.000 0.476 77 V N 8.014 127.437 119.914 -0.818 0.000 2.487 77 V HA 0.455 4.575 4.120 0.001 0.000 0.298 77 V C -1.159 174.407 176.094 -0.880 0.000 1.028 77 V CA -0.831 61.044 62.300 -0.709 0.000 0.860 77 V CB 1.450 33.024 31.823 -0.416 0.000 0.991 77 V HN 0.635 nan 8.190 nan 0.000 0.427 78 L N 4.169 124.952 121.223 -0.734 0.000 2.409 78 L HA 0.828 5.169 4.340 0.001 0.000 0.272 78 L C -0.335 176.363 176.870 -0.286 0.000 0.980 78 L CA 0.328 54.911 54.840 -0.428 0.000 0.826 78 L CB 2.166 44.133 42.059 -0.153 0.000 1.268 78 L HN 0.692 nan 8.230 nan 0.000 0.407 79 S N 2.021 117.605 115.700 -0.193 0.000 2.566 79 S HA 0.795 5.265 4.470 0.001 0.000 0.298 79 S C -0.308 174.285 174.600 -0.011 0.000 1.083 79 S CA -0.133 57.984 58.200 -0.139 0.000 0.978 79 S CB 1.223 64.314 63.200 -0.180 0.000 1.073 79 S HN 0.940 nan 8.310 nan 0.000 0.491 80 S N 1.858 117.592 115.700 0.056 0.000 2.587 80 S HA 0.136 4.607 4.470 0.001 0.000 0.260 80 S C 0.093 174.766 174.600 0.122 0.000 1.353 80 S CA -0.030 58.259 58.200 0.149 0.000 0.995 80 S CB -0.108 63.286 63.200 0.324 0.000 0.912 80 S HN 0.876 nan 8.310 nan 0.000 0.568 81 H N 1.129 120.236 119.070 0.061 0.000 2.768 81 H HA 0.375 4.932 4.556 0.001 0.000 0.219 81 H C 0.230 175.584 175.328 0.043 0.000 1.898 81 H CA 0.499 56.565 56.048 0.031 0.000 1.313 81 H CB -0.825 28.948 29.762 0.017 0.000 1.701 81 H HN 0.822 nan 8.280 nan 0.000 0.534 82 T N -1.089 113.473 114.554 0.014 0.000 2.903 82 T HA 0.178 4.528 4.350 0.001 0.000 0.299 82 T C 0.902 175.562 174.700 -0.066 0.000 1.093 82 T CA -1.103 61.010 62.100 0.022 0.000 1.002 82 T CB 1.415 70.362 68.868 0.132 0.000 1.127 82 T HN 0.226 nan 8.240 nan 0.000 0.488 83 N N 1.285 119.945 118.700 -0.067 0.000 2.120 83 N HA -0.116 4.624 4.740 0.001 0.000 0.188 83 N C 2.146 177.590 175.510 -0.110 0.000 1.024 83 N CA 1.714 54.708 53.050 -0.094 0.000 0.852 83 N CB -0.436 38.004 38.487 -0.078 0.000 1.003 83 N HN 0.802 nan 8.380 nan 0.000 0.424 84 R N 0.426 120.847 120.500 -0.132 0.000 2.096 84 R HA -0.045 4.296 4.340 0.001 0.000 0.235 84 R C 1.839 178.036 176.300 -0.170 0.000 1.127 84 R CA 1.850 57.821 56.100 -0.214 0.000 0.968 84 R CB -1.144 28.907 30.300 -0.415 0.000 0.861 84 R HN 0.285 nan 8.270 nan 0.000 0.440 85 T N -1.226 113.246 114.554 -0.136 0.000 2.942 85 T HA 0.070 4.421 4.350 0.001 0.000 0.265 85 T C 2.090 176.728 174.700 -0.103 0.000 1.062 85 T CA 0.731 62.767 62.100 -0.107 0.000 1.139 85 T CB -0.241 68.537 68.868 -0.149 0.000 0.883 85 T HN 0.051 nan 8.240 nan 0.000 0.468 86 V N 1.413 121.259 119.914 -0.113 0.000 2.307 86 V HA -0.094 4.026 4.120 0.001 0.000 0.245 86 V C 2.902 178.935 176.094 -0.100 0.000 1.045 86 V CA 1.242 63.468 62.300 -0.124 0.000 1.024 86 V CB -0.570 31.172 31.823 -0.136 0.000 0.651 86 V HN 0.369 nan 8.190 nan 0.000 0.449 87 V N -0.358 119.500 119.914 -0.094 0.000 2.427 87 V HA -0.210 3.911 4.120 0.001 0.000 0.248 87 V C 2.558 178.620 176.094 -0.053 0.000 1.051 87 V CA 2.116 64.367 62.300 -0.081 0.000 1.048 87 V CB -0.511 31.258 31.823 -0.090 0.000 0.666 87 V HN 0.532 nan 8.190 nan 0.000 0.456 88 S N 0.287 115.966 115.700 -0.036 0.000 2.356 88 S HA -0.197 4.273 4.470 0.001 0.000 0.223 88 S C 2.250 176.882 174.600 0.054 0.000 1.032 88 S CA 1.529 59.739 58.200 0.017 0.000 1.005 88 S CB -0.482 62.755 63.200 0.061 0.000 0.867 88 S HN 0.660 nan 8.310 nan 0.000 0.449 89 A N 1.080 123.922 122.820 0.037 0.000 1.877 89 A HA -0.202 4.119 4.320 0.001 0.000 0.216 89 A C 2.101 179.721 177.584 0.061 0.000 1.186 89 A CA 1.777 53.874 52.037 0.100 0.000 0.620 89 A CB -0.770 18.170 19.000 -0.100 0.000 0.822 89 A HN 0.557 nan 8.150 nan 0.000 0.443 90 Q N -0.253 119.535 119.800 -0.021 0.000 2.084 90 Q HA -0.155 4.185 4.340 0.001 0.000 0.202 90 Q C 2.265 178.248 176.000 -0.027 0.000 0.978 90 Q CA 1.879 57.654 55.803 -0.047 0.000 0.844 90 Q CB -0.128 28.559 28.738 -0.085 0.000 0.898 90 Q HN 0.637 nan 8.270 nan 0.000 0.426 91 S N 0.963 116.657 115.700 -0.009 0.000 2.356 91 S HA -0.150 4.320 4.470 0.001 0.000 0.223 91 S C 1.835 176.483 174.600 0.080 0.000 1.032 91 S CA 1.104 59.318 58.200 0.023 0.000 1.005 91 S CB -0.347 62.866 63.200 0.022 0.000 0.867 91 S HN 0.459 nan 8.310 nan 0.000 0.449 92 L N 1.391 122.648 121.223 0.057 0.000 2.042 92 L HA -0.086 4.254 4.340 0.001 0.000 0.210 92 L C 1.943 178.817 176.870 0.007 0.000 1.076 92 L CA 1.416 56.265 54.840 0.015 0.000 0.749 92 L CB -0.266 41.789 42.059 -0.007 0.000 0.893 92 L HN 0.282 nan 8.230 nan 0.000 0.432 93 L N -0.931 120.313 121.223 0.036 0.000 2.201 93 L HA -0.188 4.153 4.340 0.001 0.000 0.212 93 L C 2.480 179.385 176.870 0.057 0.000 1.105 93 L CA 0.597 55.460 54.840 0.039 0.000 0.775 93 L CB -0.418 41.651 42.059 0.017 0.000 0.913 93 L HN 0.360 nan 8.230 nan 0.000 0.440 94 M N -0.625 119.011 119.600 0.061 0.000 2.476 94 M HA -0.040 4.441 4.480 0.001 0.000 0.262 94 M C 2.080 178.520 176.300 0.234 0.000 1.079 94 M CA 1.251 56.614 55.300 0.106 0.000 1.104 94 M CB -0.962 31.657 32.600 0.031 0.000 1.409 94 M HN 0.310 nan 8.290 nan 0.000 0.467 95 G N -0.532 108.345 108.800 0.128 0.000 2.510 95 G HA2 -0.043 3.917 3.960 0.001 0.000 0.212 95 G HA3 -0.043 3.917 3.960 0.001 0.000 0.212 95 G C 1.396 176.208 174.900 -0.146 0.000 1.151 95 G CA -0.047 44.976 45.100 -0.128 0.000 0.817 95 G HN 0.344 nan 8.290 nan 0.000 0.534 96 L N -0.545 120.603 121.223 -0.125 0.000 2.056 96 L HA 0.222 4.562 4.340 0.001 0.000 0.207 96 L C 0.128 176.733 176.870 -0.442 0.000 1.078 96 L CA 1.032 55.727 54.840 -0.242 0.000 0.749 96 L CB -0.240 41.727 42.059 -0.152 0.000 0.901 96 L HN 0.206 nan 8.230 nan 0.000 0.433 97 Y N 0.342 120.647 120.300 0.009 0.000 2.787 97 Y HA 0.430 4.980 4.550 0.001 0.000 0.352 97 Y C -2.238 173.702 175.900 0.067 0.000 1.027 97 Y CA -3.102 55.020 58.100 0.038 0.000 1.219 97 Y CB 0.241 38.728 38.460 0.045 0.000 1.110 97 Y HN 0.106 nan 8.280 nan 0.000 0.614 98 P HA 0.206 nan 4.420 nan 0.000 0.276 98 P C -0.204 177.242 177.300 0.243 0.000 1.252 98 P CA -0.495 62.723 63.100 0.198 0.000 0.802 98 P CB 0.791 32.581 31.700 0.150 0.000 1.035 99 A N 0.795 123.804 122.820 0.315 0.000 2.603 99 A HA 0.340 4.661 4.320 0.001 0.000 0.235 99 A C 1.491 179.170 177.584 0.158 0.000 1.035 99 A CA 1.188 53.409 52.037 0.307 0.000 0.755 99 A CB -1.714 17.469 19.000 0.304 0.000 0.954 99 A HN 0.904 nan 8.150 nan 0.000 0.511 100 G N 0.822 109.689 108.800 0.110 0.000 2.238 100 G HA2 -0.228 3.733 3.960 0.001 0.000 0.217 100 G HA3 -0.228 3.733 3.960 0.001 0.000 0.217 100 G C 0.984 175.971 174.900 0.146 0.000 0.996 100 G CA 0.973 46.128 45.100 0.092 0.000 0.632 100 G HN 2.097 nan 8.290 nan 0.000 0.503 101 T N -0.621 114.045 114.554 0.188 0.000 3.040 101 T HA 0.536 4.887 4.350 0.001 0.000 0.250 101 T C 1.518 176.410 174.700 0.320 0.000 1.058 101 T CA 1.261 63.525 62.100 0.272 0.000 0.988 101 T CB 0.606 69.598 68.868 0.207 0.000 0.993 101 T HN 1.391 nan 8.240 nan 0.000 0.519 102 G N 2.763 111.698 108.800 0.225 0.000 2.667 102 G HA2 0.495 4.455 3.960 0.001 0.000 0.250 102 G HA3 0.495 4.455 3.960 0.001 0.000 0.250 102 G C -2.725 172.257 174.900 0.135 0.000 1.212 102 G CA -1.193 44.014 45.100 0.180 0.000 0.874 102 G HN 0.228 nan 8.290 nan 0.000 0.561 103 P HA 0.266 nan 4.420 nan 0.000 0.274 103 P C -0.262 177.058 177.300 0.035 0.000 1.231 103 P CA -0.258 62.877 63.100 0.058 0.000 0.790 103 P CB 0.827 32.558 31.700 0.053 0.000 0.951 104 L N 2.178 123.407 121.223 0.011 0.000 2.352 104 L HA 0.595 4.935 4.340 0.001 0.000 0.269 104 L C 0.790 177.661 176.870 0.001 0.000 1.034 104 L CA -0.959 53.883 54.840 0.003 0.000 0.806 104 L CB 0.788 42.842 42.059 -0.009 0.000 1.244 104 L HN 0.345 nan 8.230 nan 0.000 0.447 105 I N -2.138 118.432 120.570 0.000 0.000 3.264 105 I HA 0.839 5.010 4.170 0.001 0.000 0.309 105 I C 0.970 177.085 176.117 -0.004 0.000 1.099 105 I CA -0.529 60.771 61.300 -0.000 0.000 0.989 105 I CB 1.392 39.394 38.000 0.003 0.000 1.250 105 I HN 0.702 nan 8.210 nan 0.000 0.478 106 G N 1.261 110.059 108.800 -0.003 0.000 2.684 106 G HA2 -0.402 3.559 3.960 0.001 0.000 0.332 106 G HA3 -0.402 3.559 3.960 0.001 0.000 0.332 106 G C 0.277 175.174 174.900 -0.006 0.000 1.306 106 G CA 0.965 46.063 45.100 -0.004 0.000 1.002 106 G HN 1.360 nan 8.290 nan 0.000 0.545 107 D N 0.445 120.841 120.400 -0.006 0.000 2.767 107 D HA 0.614 5.255 4.640 0.001 0.000 0.241 107 D C 1.710 178.006 176.300 -0.007 0.000 1.187 107 D CA 1.063 55.059 54.000 -0.007 0.000 0.999 107 D CB -0.794 40.003 40.800 -0.006 0.000 1.042 107 D HN 2.337 nan 8.370 nan 0.000 0.510 108 G N 0.921 109.716 108.800 -0.009 0.000 2.153 108 G HA2 -0.197 3.763 3.960 0.001 0.000 0.252 108 G HA3 -0.197 3.763 3.960 0.001 0.000 0.252 108 G C -0.053 174.842 174.900 -0.008 0.000 0.994 108 G CA 0.112 45.206 45.100 -0.009 0.000 0.698 108 G HN 0.613 nan 8.290 nan 0.000 0.521 109 D N 1.115 121.511 120.400 -0.008 0.000 2.264 109 D HA 0.440 5.080 4.640 0.001 0.000 0.250 109 D C -2.170 174.125 176.300 -0.008 0.000 1.113 109 D CA -1.226 52.769 54.000 -0.009 0.000 0.871 109 D CB 1.428 42.223 40.800 -0.009 0.000 1.167 109 D HN 0.093 nan 8.370 nan 0.000 0.447 110 P HA 0.078 nan 4.420 nan 0.000 0.271 110 P C 0.148 177.445 177.300 -0.005 0.000 1.216 110 P CA -0.207 62.886 63.100 -0.012 0.000 0.771 110 P CB 0.835 32.513 31.700 -0.035 0.000 0.864 111 A N 4.141 126.967 122.820 0.010 0.000 1.933 111 A HA -0.034 4.286 4.320 0.001 0.000 0.218 111 A C 0.929 178.524 177.584 0.019 0.000 1.175 111 A CA 1.378 53.425 52.037 0.018 0.000 0.628 111 A CB -0.682 18.337 19.000 0.032 0.000 0.814 111 A HN 0.560 nan 8.150 nan 0.000 0.444 112 I N -1.312 119.269 120.570 0.018 0.000 2.582 112 I HA 0.228 4.398 4.170 0.001 0.000 0.292 112 I C -0.181 175.892 176.117 -0.074 0.000 1.066 112 I CA -0.928 60.381 61.300 0.015 0.000 1.053 112 I CB 2.098 40.157 38.000 0.100 0.000 1.241 112 I HN 0.055 nan 8.210 nan 0.000 0.421 113 K N 4.793 125.130 120.400 -0.106 0.000 2.550 113 K HA -0.102 4.218 4.320 0.001 0.000 0.280 113 K C -0.004 176.337 176.600 -0.431 0.000 0.987 113 K CA 0.943 57.114 56.287 -0.194 0.000 1.048 113 K CB 0.199 32.609 32.500 -0.151 0.000 0.879 113 K HN 0.691 nan 8.250 nan 0.000 0.491 114 D N 2.751 122.939 120.400 -0.353 0.000 3.079 114 D HA -0.208 4.433 4.640 0.001 0.000 0.214 114 D C -0.659 175.433 176.300 -0.346 0.000 1.145 114 D CA 1.125 54.869 54.000 -0.426 0.000 0.958 114 D CB -0.714 39.652 40.800 -0.722 0.000 1.117 114 D HN 0.856 nan 8.370 nan 0.000 0.416 115 R N -1.191 119.187 120.500 -0.204 0.000 3.333 115 R HA -0.220 4.121 4.340 0.001 0.000 0.256 115 R C 0.023 176.367 176.300 0.073 0.000 1.010 115 R CA 0.537 56.615 56.100 -0.036 0.000 0.680 115 R CB -1.779 28.535 30.300 0.023 0.000 1.102 115 R HN 0.107 nan 8.270 nan 0.000 0.440 116 F N 0.563 120.536 119.950 0.039 0.000 2.553 116 F HA 0.065 4.592 4.527 -0.000 0.000 0.356 116 F C 1.227 177.051 175.800 0.041 0.000 1.142 116 F CA -0.063 57.959 58.000 0.037 0.000 1.322 116 F CB 0.437 39.446 39.000 0.015 0.000 1.126 116 F HN 0.105 nan 8.300 nan 0.000 0.599 117 Q N 4.811 124.761 119.800 0.250 0.000 2.425 117 Q HA 0.409 4.750 4.340 0.001 0.000 0.254 117 Q C -2.785 173.220 176.000 0.009 0.000 1.032 117 Q CA -2.282 53.591 55.803 0.117 0.000 0.798 117 Q CB 1.361 30.168 28.738 0.115 0.000 1.210 117 Q HN 0.106 nan 8.270 nan 0.000 0.491 118 P HA 0.239 nan 4.420 nan 0.000 0.276 118 P C -0.813 176.384 177.300 -0.171 0.000 1.230 118 P CA 0.135 63.195 63.100 -0.066 0.000 0.776 118 P CB 0.744 32.431 31.700 -0.022 0.000 0.888 119 I N 4.313 124.746 120.570 -0.228 0.000 2.512 119 I HA 0.299 4.470 4.170 0.001 0.000 0.287 119 I C -2.180 173.816 176.117 -0.201 0.000 1.069 119 I CA -2.509 58.574 61.300 -0.362 0.000 1.056 119 I CB 2.469 40.132 38.000 -0.562 0.000 1.229 119 I HN 0.185 nan 8.210 nan 0.000 0.429 120 P HA 0.345 nan 4.420 nan 0.000 0.271 120 P C -0.896 176.306 177.300 -0.163 0.000 1.216 120 P CA 0.032 63.071 63.100 -0.103 0.000 0.776 120 P CB 1.257 32.935 31.700 -0.037 0.000 0.881 121 I N 3.297 123.766 120.570 -0.169 0.000 2.418 121 I HA 0.288 4.458 4.170 0.001 0.000 0.287 121 I C 0.469 176.463 176.117 -0.204 0.000 1.008 121 I CA -0.779 60.383 61.300 -0.230 0.000 1.104 121 I CB 1.577 39.457 38.000 -0.200 0.000 1.264 121 I HN 0.095 nan 8.210 nan 0.000 0.438 122 M N 4.438 123.879 119.600 -0.265 0.000 2.342 122 M HA 0.400 4.881 4.480 0.001 0.000 0.332 122 M C 0.159 176.378 176.300 -0.136 0.000 1.166 122 M CA -0.444 54.758 55.300 -0.163 0.000 1.086 122 M CB 1.429 33.945 32.600 -0.140 0.000 1.541 122 M HN 0.593 nan 8.290 nan 0.000 0.462 123 T N 0.315 114.834 114.554 -0.057 0.000 2.856 123 T HA 0.734 5.085 4.350 0.001 0.000 0.283 123 T C 0.056 174.800 174.700 0.073 0.000 1.008 123 T CA -0.919 61.172 62.100 -0.015 0.000 0.997 123 T CB 1.190 70.030 68.868 -0.047 0.000 0.992 123 T HN 0.507 nan 8.240 nan 0.000 0.454 124 L N 2.572 123.853 121.223 0.096 0.000 2.474 124 L HA 0.339 4.680 4.340 0.001 0.000 0.259 124 L C 1.443 178.409 176.870 0.160 0.000 1.232 124 L CA -0.681 54.226 54.840 0.112 0.000 0.821 124 L CB 0.349 42.466 42.059 0.098 0.000 1.108 124 L HN 1.002 nan 8.230 nan 0.000 0.495 125 S N 0.294 116.031 115.700 0.060 0.000 2.593 125 S HA 0.260 4.730 4.470 0.001 0.000 0.269 125 S C 1.014 175.534 174.600 -0.133 0.000 1.334 125 S CA -0.243 57.917 58.200 -0.067 0.000 1.015 125 S CB 1.396 64.548 63.200 -0.079 0.000 0.912 125 S HN 0.683 nan 8.310 nan 0.000 0.541 126 A N 1.313 123.897 122.820 -0.393 0.000 2.024 126 A HA -0.113 4.207 4.320 0.001 0.000 0.220 126 A C 1.473 178.987 177.584 -0.117 0.000 1.164 126 A CA 1.754 53.650 52.037 -0.235 0.000 0.643 126 A CB -1.083 17.735 19.000 -0.303 0.000 0.806 126 A HN 0.981 nan 8.150 nan 0.000 0.451 127 D N -1.021 119.305 120.400 -0.123 0.000 2.340 127 D HA 0.162 4.803 4.640 0.001 0.000 0.217 127 D C 0.696 176.933 176.300 -0.106 0.000 1.081 127 D CA 0.440 54.376 54.000 -0.107 0.000 0.842 127 D CB -0.537 40.202 40.800 -0.100 0.000 0.934 127 D HN 0.174 nan 8.370 nan 0.000 0.511 128 S N -0.445 115.211 115.700 -0.073 0.000 2.562 128 S HA 0.397 4.868 4.470 0.001 0.000 0.281 128 S C 1.312 175.862 174.600 -0.082 0.000 1.333 128 S CA 0.071 58.238 58.200 -0.055 0.000 1.052 128 S CB 0.781 63.979 63.200 -0.004 0.000 0.884 128 S HN 0.440 nan 8.310 nan 0.000 0.506 129 R N 3.254 123.695 120.500 -0.098 0.000 2.334 129 R HA 0.311 4.651 4.340 0.001 0.000 0.216 129 R C 1.655 177.987 176.300 0.053 0.000 0.905 129 R CA 0.734 56.769 56.100 -0.109 0.000 1.064 129 R CB -1.152 29.016 30.300 -0.221 0.000 1.046 129 R HN 0.735 nan 8.270 nan 0.000 0.508 130 L N -0.163 121.076 121.223 0.026 0.000 2.005 130 L HA 0.100 4.440 4.340 0.001 0.000 0.207 130 L C 2.006 178.891 176.870 0.025 0.000 1.072 130 L CA 2.157 57.008 54.840 0.018 0.000 0.744 130 L CB -0.009 42.057 42.059 0.012 0.000 0.895 130 L HN 0.392 nan 8.230 nan 0.000 0.433 131 I N -2.298 118.308 120.570 0.060 0.000 3.300 131 I HA 0.059 4.229 4.170 0.001 0.000 0.279 131 I C 0.722 176.908 176.117 0.115 0.000 1.172 131 I CA 0.066 61.419 61.300 0.088 0.000 1.431 131 I CB 0.384 38.465 38.000 0.136 0.000 1.240 131 I HN 0.195 nan 8.210 nan 0.000 0.453 132 Q N 1.199 121.050 119.800 0.085 0.000 2.339 132 Q HA 0.279 4.619 4.340 0.001 0.000 0.268 132 Q C -1.273 174.747 176.000 0.033 0.000 1.027 132 Q CA -0.771 55.016 55.803 -0.028 0.000 0.759 132 Q CB 1.539 30.157 28.738 -0.199 0.000 1.244 132 Q HN 0.042 nan 8.270 nan 0.000 0.464 133 F N 5.479 125.361 119.950 -0.113 0.000 2.538 133 F HA 0.228 4.755 4.527 0.001 0.000 0.371 133 F C -1.803 173.975 175.800 -0.036 0.000 1.087 133 F CA -1.427 56.537 58.000 -0.059 0.000 1.250 133 F CB 0.617 39.596 39.000 -0.035 0.000 1.110 133 F HN 0.483 nan 8.300 nan 0.000 0.570 134 P HA -0.110 nan 4.420 nan 0.000 0.264 134 P C 0.220 177.575 177.300 0.093 0.000 1.183 134 P CA 0.538 63.595 63.100 -0.072 0.000 0.763 134 P CB 0.247 31.840 31.700 -0.178 0.000 0.807 135 Y N 3.209 123.518 120.300 0.016 0.000 2.128 135 Y HA -0.329 4.221 4.550 0.001 0.000 0.284 135 Y C 2.581 178.565 175.900 0.141 0.000 1.154 135 Y CA 2.652 60.815 58.100 0.104 0.000 1.149 135 Y CB -0.377 38.100 38.460 0.029 0.000 0.976 135 Y HN 0.446 nan 8.280 nan 0.000 0.505 136 E N 0.294 120.527 120.200 0.055 0.000 2.106 136 E HA -0.241 4.109 4.350 0.001 0.000 0.192 136 E C 1.811 178.377 176.600 -0.056 0.000 0.984 136 E CA 1.625 57.998 56.400 -0.045 0.000 0.806 136 E CB -0.762 28.948 29.700 0.016 0.000 0.750 136 E HN 0.791 nan 8.360 nan 0.000 0.458 137 Q N -1.593 118.210 119.800 0.006 0.000 2.119 137 Q HA -0.079 4.261 4.340 0.001 0.000 0.201 137 Q C 2.208 178.344 176.000 0.226 0.000 0.972 137 Q CA 1.410 57.252 55.803 0.066 0.000 0.847 137 Q CB -0.305 28.398 28.738 -0.059 0.000 0.903 137 Q HN 0.758 nan 8.270 nan 0.000 0.433 138 Y N 1.542 121.924 120.300 0.137 0.000 2.145 138 Y HA -0.212 4.339 4.550 0.001 0.000 0.286 138 Y C 1.741 177.530 175.900 -0.185 0.000 1.145 138 Y CA 1.353 59.487 58.100 0.057 0.000 1.148 138 Y CB -0.374 38.102 38.460 0.026 0.000 0.981 138 Y HN -0.004 nan 8.280 nan 0.000 0.507 139 L N -0.103 120.824 121.223 -0.494 0.000 2.083 139 L HA -0.221 4.119 4.340 0.001 0.000 0.209 139 L C 2.787 179.397 176.870 -0.434 0.000 1.083 139 L CA 1.159 55.634 54.840 -0.608 0.000 0.752 139 L CB -1.096 40.679 42.059 -0.473 0.000 0.899 139 L HN 0.382 nan 8.230 nan 0.000 0.433 140 A N -0.222 122.446 122.820 -0.254 0.000 1.902 140 A HA -0.150 4.170 4.320 0.001 0.000 0.217 140 A C 2.343 179.794 177.584 -0.221 0.000 1.181 140 A CA 1.733 53.657 52.037 -0.187 0.000 0.623 140 A CB -0.771 18.179 19.000 -0.084 0.000 0.818 140 A HN 0.194 nan 8.150 nan 0.000 0.443 141 V N 0.293 120.101 119.914 -0.176 0.000 2.295 141 V HA -0.267 3.853 4.120 0.001 0.000 0.246 141 V C 2.581 178.482 176.094 -0.321 0.000 1.049 141 V CA 1.960 64.187 62.300 -0.121 0.000 1.024 141 V CB -0.764 30.985 31.823 -0.123 0.000 0.648 141 V HN 0.573 nan 8.190 nan 0.000 0.447 142 L N -0.262 120.578 121.223 -0.638 0.000 2.017 142 L HA -0.216 4.125 4.340 0.001 0.000 0.208 142 L C 2.809 178.973 176.870 -1.176 0.000 1.073 142 L CA 1.835 56.050 54.840 -1.042 0.000 0.745 142 L CB -0.853 40.351 42.059 -1.425 0.000 0.894 142 L HN 0.228 nan 8.230 nan 0.000 0.432 143 K N -0.150 119.716 120.400 -0.891 0.000 2.097 143 K HA -0.208 4.112 4.320 0.001 0.000 0.206 143 K C 1.995 178.370 176.600 -0.375 0.000 1.049 143 K CA 1.419 57.402 56.287 -0.508 0.000 0.933 143 K CB -0.335 32.031 32.500 -0.224 0.000 0.717 143 K HN 0.386 nan 8.250 nan 0.000 0.442 144 K N -1.314 118.835 120.400 -0.419 0.000 2.098 144 K HA -0.026 4.294 4.320 0.001 0.000 0.203 144 K C 1.597 177.842 176.600 -0.591 0.000 1.051 144 K CA 1.479 57.460 56.287 -0.511 0.000 0.957 144 K CB 0.015 32.124 32.500 -0.652 0.000 0.738 144 K HN 0.379 nan 8.250 nan 0.000 0.447 145 Y N -1.117 119.011 120.300 -0.287 0.000 2.498 145 Y HA 0.105 4.655 4.550 0.001 0.000 0.259 145 Y C 1.685 177.416 175.900 -0.282 0.000 1.086 145 Y CA -0.129 57.824 58.100 -0.245 0.000 1.287 145 Y CB 0.832 39.144 38.460 -0.247 0.000 1.146 145 Y HN -0.165 nan 8.280 nan 0.000 0.523 146 V N -2.057 117.665 119.914 -0.321 0.000 2.743 146 V HA -0.099 4.021 4.120 0.001 0.000 0.237 146 V C 1.527 177.353 176.094 -0.447 0.000 1.113 146 V CA 0.768 62.802 62.300 -0.444 0.000 1.141 146 V CB -0.522 30.846 31.823 -0.758 0.000 0.873 146 V HN 0.134 nan 8.190 nan 0.000 0.486 147 Y N 1.416 121.346 120.300 -0.618 0.000 2.333 147 Y HA -0.044 4.506 4.550 0.001 0.000 0.290 147 Y C 2.143 177.982 175.900 -0.102 0.000 1.144 147 Y CA 0.699 58.434 58.100 -0.608 0.000 1.228 147 Y CB -0.616 37.625 38.460 -0.365 0.000 0.985 147 Y HN 0.353 nan 8.280 nan 0.000 0.542 148 N N -0.159 118.585 118.700 0.073 0.000 2.236 148 N HA 0.013 4.753 4.740 0.001 0.000 0.196 148 N C 0.374 175.951 175.510 0.113 0.000 1.114 148 N CA 0.350 53.462 53.050 0.103 0.000 0.859 148 N CB 0.087 38.597 38.487 0.037 0.000 0.982 148 N HN 0.186 nan 8.380 nan 0.000 0.493 149 S N 0.938 116.715 115.700 0.128 0.000 2.579 149 S HA 0.218 4.688 4.470 0.001 0.000 0.275 149 S C -1.599 173.130 174.600 0.216 0.000 1.345 149 S CA -0.836 57.454 58.200 0.150 0.000 1.031 149 S CB 1.609 64.894 63.200 0.141 0.000 0.892 149 S HN -0.128 nan 8.310 nan 0.000 0.529 150 P HA -0.041 nan 4.420 nan 0.000 0.216 150 P C 1.097 178.521 177.300 0.207 0.000 1.153 150 P CA 1.156 64.351 63.100 0.159 0.000 0.848 150 P CB -0.010 31.760 31.700 0.116 0.000 0.787 151 E N -1.215 119.137 120.200 0.252 0.000 2.085 151 E HA -0.191 4.159 4.350 0.001 0.000 0.194 151 E C 1.867 178.741 176.600 0.457 0.000 0.994 151 E CA 1.044 57.645 56.400 0.335 0.000 0.801 151 E CB -0.898 29.019 29.700 0.362 0.000 0.743 151 E HN 0.339 nan 8.360 nan 0.000 0.453 152 W N 1.461 122.940 121.300 0.297 0.000 2.379 152 W HA -0.194 4.467 4.660 0.001 0.000 0.307 152 W C 1.825 178.473 176.519 0.216 0.000 1.200 152 W CA 1.569 59.117 57.345 0.339 0.000 1.297 152 W CB -0.152 29.470 29.460 0.271 0.000 1.140 152 W HN 0.187 nan 8.180 nan 0.000 0.507 153 Q N -0.203 119.817 119.800 0.367 0.000 2.084 153 Q HA -0.220 4.121 4.340 0.001 0.000 0.202 153 Q C 1.819 177.870 176.000 0.086 0.000 0.978 153 Q CA 1.542 57.470 55.803 0.209 0.000 0.844 153 Q CB -0.477 28.366 28.738 0.174 0.000 0.898 153 Q HN 0.213 nan 8.270 nan 0.000 0.426 154 N N 0.812 119.559 118.700 0.079 0.000 2.120 154 N HA -0.154 4.586 4.740 0.001 0.000 0.188 154 N C 1.599 177.056 175.510 -0.089 0.000 1.024 154 N CA 1.151 54.204 53.050 0.006 0.000 0.852 154 N CB -0.162 38.344 38.487 0.032 0.000 1.003 154 N HN 0.056 nan 8.380 nan 0.000 0.424 155 K N 0.727 121.035 120.400 -0.154 0.000 2.103 155 K HA 0.063 4.383 4.320 0.001 0.000 0.204 155 K C 1.802 178.224 176.600 -0.298 0.000 1.052 155 K CA 1.207 57.261 56.287 -0.389 0.000 0.945 155 K CB -0.675 31.309 32.500 -0.861 0.000 0.722 155 K HN 0.002 nan 8.250 nan 0.000 0.443 156 T N 1.050 115.487 114.554 -0.194 0.000 2.684 156 T HA -0.116 4.235 4.350 0.001 0.000 0.267 156 T C 1.535 176.155 174.700 -0.133 0.000 1.036 156 T CA 1.680 63.733 62.100 -0.078 0.000 1.148 156 T CB -0.133 68.761 68.868 0.043 0.000 0.863 156 T HN 0.311 nan 8.240 nan 0.000 0.436 157 K N 0.712 121.039 120.400 -0.121 0.000 2.097 157 K HA -0.103 4.217 4.320 0.001 0.000 0.206 157 K C 2.402 178.875 176.600 -0.211 0.000 1.049 157 K CA 1.110 57.305 56.287 -0.153 0.000 0.933 157 K CB -0.133 32.311 32.500 -0.093 0.000 0.717 157 K HN 0.473 nan 8.250 nan 0.000 0.442 158 E N 0.665 120.744 120.200 -0.201 0.000 2.110 158 E HA -0.177 4.173 4.350 0.001 0.000 0.193 158 E C 1.704 178.151 176.600 -0.255 0.000 0.988 158 E CA 1.145 57.420 56.400 -0.207 0.000 0.804 158 E CB 0.045 29.623 29.700 -0.204 0.000 0.745 158 E HN 0.316 nan 8.360 nan 0.000 0.458 159 A N 0.498 123.142 122.820 -0.293 0.000 2.095 159 A HA 0.297 4.617 4.320 0.001 0.000 0.212 159 A C 2.237 179.318 177.584 -0.838 0.000 1.162 159 A CA 0.850 52.697 52.037 -0.317 0.000 0.753 159 A CB -0.190 18.813 19.000 0.005 0.000 0.840 159 A HN 0.351 nan 8.150 nan 0.000 0.468 160 A N 1.118 123.295 122.820 -1.072 0.000 1.948 160 A HA -0.103 4.217 4.320 0.001 0.000 0.220 160 A C 0.033 176.994 177.584 -1.038 0.000 1.177 160 A CA 2.030 53.100 52.037 -1.612 0.000 0.636 160 A CB -1.654 16.894 19.000 -0.753 0.000 0.815 160 A HN 0.441 nan 8.150 nan 0.000 0.449 161 P HA -0.079 nan 4.420 nan 0.000 0.225 161 P C 0.747 177.760 177.300 -0.479 0.000 1.148 161 P CA 0.952 63.794 63.100 -0.431 0.000 0.779 161 P CB -0.064 31.447 31.700 -0.316 0.000 0.780 162 N N -1.917 116.355 118.700 -0.713 0.000 2.373 162 N HA 0.050 4.790 4.740 0.001 0.000 0.181 162 N C 1.204 176.206 175.510 -0.845 0.000 1.082 162 N CA 0.393 52.851 53.050 -0.987 0.000 0.885 162 N CB -0.273 37.204 38.487 -1.684 0.000 0.977 162 N HN 0.082 nan 8.380 nan 0.000 0.462 163 F N 2.094 121.723 119.950 -0.536 0.000 2.102 163 F HA -0.037 4.490 4.527 0.001 0.000 0.298 163 F C 2.535 178.275 175.800 -0.101 0.000 1.105 163 F CA 0.234 58.111 58.000 -0.205 0.000 1.239 163 F CB -1.282 37.672 39.000 -0.077 0.000 0.991 163 F HN -0.008 nan 8.300 nan 0.000 0.474 164 A N 0.007 122.865 122.820 0.063 0.000 1.883 164 A HA -0.265 4.056 4.320 0.001 0.000 0.217 164 A C 2.362 179.969 177.584 0.038 0.000 1.186 164 A CA 2.089 54.151 52.037 0.043 0.000 0.624 164 A CB -0.882 18.116 19.000 -0.003 0.000 0.822 164 A HN 0.359 nan 8.150 nan 0.000 0.444 165 K N -1.436 118.942 120.400 -0.036 0.000 2.009 165 K HA -0.216 4.104 4.320 0.001 0.000 0.210 165 K C 1.879 178.584 176.600 0.175 0.000 1.049 165 K CA 1.866 58.159 56.287 0.011 0.000 0.929 165 K CB -0.339 32.111 32.500 -0.084 0.000 0.714 165 K HN 0.602 nan 8.250 nan 0.000 0.440 166 W N 1.687 123.040 121.300 0.087 0.000 2.338 166 W HA -0.167 4.494 4.660 0.001 0.000 0.304 166 W C 2.341 178.895 176.519 0.059 0.000 1.212 166 W CA 1.087 58.479 57.345 0.078 0.000 1.264 166 W CB -1.120 28.401 29.460 0.101 0.000 1.142 166 W HN 0.440 nan 8.180 nan 0.000 0.512 167 Q N 0.319 120.285 119.800 0.277 0.000 2.050 167 Q HA -0.280 4.060 4.340 0.001 0.000 0.202 167 Q C 2.285 178.358 176.000 0.122 0.000 0.980 167 Q CA 2.166 58.068 55.803 0.164 0.000 0.840 167 Q CB -0.284 28.527 28.738 0.122 0.000 0.898 167 Q HN 0.133 nan 8.270 nan 0.000 0.424 168 Q N 0.410 120.276 119.800 0.110 0.000 2.119 168 Q HA -0.106 4.234 4.340 0.001 0.000 0.201 168 Q C 1.721 177.772 176.000 0.085 0.000 0.972 168 Q CA 1.608 57.459 55.803 0.080 0.000 0.847 168 Q CB -0.147 28.629 28.738 0.063 0.000 0.903 168 Q HN 0.570 nan 8.270 nan 0.000 0.433 169 I N -0.595 120.046 120.570 0.119 0.000 2.202 169 I HA -0.236 3.934 4.170 0.001 0.000 0.242 169 I C 1.838 178.005 176.117 0.083 0.000 1.091 169 I CA 0.998 62.362 61.300 0.107 0.000 1.368 169 I CB -0.130 37.960 38.000 0.150 0.000 1.058 169 I HN 0.201 nan 8.210 nan 0.000 0.410 170 L N -0.381 120.901 121.223 0.099 0.000 2.307 170 L HA 0.186 4.526 4.340 0.001 0.000 0.211 170 L C 1.924 178.829 176.870 0.059 0.000 1.099 170 L CA 0.842 55.726 54.840 0.073 0.000 0.816 170 L CB -0.494 41.614 42.059 0.082 0.000 0.952 170 L HN 0.513 nan 8.230 nan 0.000 0.455 171 G N -0.142 108.697 108.800 0.065 0.000 2.284 171 G HA2 -0.284 3.676 3.960 0.001 0.000 0.247 171 G HA3 -0.284 3.676 3.960 0.001 0.000 0.247 171 G C 0.149 175.082 174.900 0.055 0.000 1.012 171 G CA 0.198 45.329 45.100 0.051 0.000 0.618 171 G HN 0.419 nan 8.290 nan 0.000 0.521 172 N N 0.536 119.274 118.700 0.063 0.000 2.525 172 N HA 0.455 5.196 4.740 0.001 0.000 0.271 172 N C 0.473 176.018 175.510 0.058 0.000 1.194 172 N CA -0.328 52.759 53.050 0.061 0.000 0.964 172 N CB 0.501 39.028 38.487 0.068 0.000 1.126 172 N HN 0.514 nan 8.380 nan 0.000 0.452 173 R N 2.068 122.595 120.500 0.045 0.000 2.522 173 R HA 0.082 4.423 4.340 0.001 0.000 0.284 173 R C -0.845 175.463 176.300 0.012 0.000 1.032 173 R CA 0.301 56.420 56.100 0.032 0.000 1.049 173 R CB 0.104 30.419 30.300 0.025 0.000 0.956 173 R HN 0.510 nan 8.270 nan 0.000 0.422 174 I N 5.114 125.683 120.570 -0.002 0.000 2.521 174 I HA 0.068 4.238 4.170 0.001 0.000 0.277 174 I C 0.264 176.271 176.117 -0.183 0.000 1.054 174 I CA -0.184 61.054 61.300 -0.102 0.000 1.117 174 I CB 1.365 39.354 38.000 -0.017 0.000 1.217 174 I HN 0.750 nan 8.210 nan 0.000 0.469 175 S N 2.376 117.948 115.700 -0.214 0.000 2.780 175 S HA 0.631 5.101 4.470 0.001 0.000 0.248 175 S C 0.434 174.957 174.600 -0.129 0.000 1.036 175 S CA -0.113 58.028 58.200 -0.097 0.000 1.061 175 S CB 1.268 64.465 63.200 -0.005 0.000 1.037 175 S HN 0.748 nan 8.310 nan 0.000 0.584 176 G N 0.281 108.837 108.800 -0.406 0.000 2.441 176 G HA2 0.430 4.390 3.960 0.001 0.000 0.294 176 G HA3 0.430 4.390 3.960 0.001 0.000 0.294 176 G C -0.063 174.670 174.900 -0.279 0.000 1.393 176 G CA -0.756 44.216 45.100 -0.213 0.000 0.796 176 G HN 0.127 nan 8.290 nan 0.000 0.494 177 L N 0.646 121.866 121.223 -0.006 0.000 2.131 177 L HA -0.120 4.221 4.340 0.001 0.000 0.210 177 L C 2.955 179.902 176.870 0.129 0.000 1.092 177 L CA 1.795 56.660 54.840 0.041 0.000 0.759 177 L CB -0.387 41.606 42.059 -0.109 0.000 0.903 177 L HN 0.757 nan 8.230 nan 0.000 0.435 178 N N -0.394 118.374 118.700 0.114 0.000 2.104 178 N HA -0.240 4.501 4.740 0.001 0.000 0.190 178 N C 1.213 176.771 175.510 0.079 0.000 1.024 178 N CA 1.846 54.965 53.050 0.114 0.000 0.853 178 N CB -0.703 37.729 38.487 -0.092 0.000 1.008 178 N HN 0.274 nan 8.380 nan 0.000 0.424 179 D N 0.430 120.819 120.400 -0.017 0.000 2.178 179 D HA -0.020 4.620 4.640 0.001 0.000 0.202 179 D C 2.125 178.418 176.300 -0.010 0.000 0.974 179 D CA 0.505 54.492 54.000 -0.022 0.000 0.841 179 D CB -0.160 40.584 40.800 -0.094 0.000 0.953 179 D HN 0.145 nan 8.370 nan 0.000 0.478 180 V N 1.244 121.136 119.914 -0.038 0.000 2.295 180 V HA -0.213 3.907 4.120 0.001 0.000 0.246 180 V C 2.518 178.639 176.094 0.045 0.000 1.049 180 V CA 1.099 63.398 62.300 -0.001 0.000 1.024 180 V CB -0.365 31.489 31.823 0.052 0.000 0.648 180 V HN 0.176 nan 8.190 nan 0.000 0.447 181 I N -0.048 120.589 120.570 0.112 0.000 2.208 181 I HA -0.261 3.909 4.170 0.001 0.000 0.245 181 I C 2.544 178.751 176.117 0.149 0.000 1.097 181 I CA 1.853 63.249 61.300 0.162 0.000 1.363 181 I CB -0.663 37.491 38.000 0.256 0.000 1.051 181 I HN 0.330 nan 8.210 nan 0.000 0.413 182 T N 0.647 115.285 114.554 0.140 0.000 2.652 182 T HA -0.175 4.176 4.350 0.001 0.000 0.267 182 T C 1.950 176.721 174.700 0.117 0.000 1.039 182 T CA 2.021 64.206 62.100 0.142 0.000 1.153 182 T CB -0.450 68.495 68.868 0.128 0.000 0.863 182 T HN 0.397 nan 8.240 nan 0.000 0.428 183 V N 0.363 120.324 119.914 0.079 0.000 2.667 183 V HA 0.184 4.304 4.120 0.001 0.000 0.252 183 V C 2.546 178.670 176.094 0.050 0.000 1.065 183 V CA 1.616 63.957 62.300 0.068 0.000 1.083 183 V CB -1.507 30.340 31.823 0.040 0.000 0.692 183 V HN 0.454 nan 8.190 nan 0.000 0.468 184 G N 0.478 109.297 108.800 0.031 0.000 2.442 184 G HA2 -0.346 3.614 3.960 0.001 0.000 0.219 184 G HA3 -0.346 3.614 3.960 0.001 0.000 0.219 184 G C 1.222 176.151 174.900 0.049 0.000 1.141 184 G CA 1.158 46.268 45.100 0.016 0.000 0.763 184 G HN 0.617 nan 8.290 nan 0.000 0.554 185 D N -0.208 120.243 120.400 0.085 0.000 2.144 185 D HA -0.102 4.538 4.640 0.001 0.000 0.199 185 D C 2.581 178.910 176.300 0.049 0.000 0.984 185 D CA 0.965 55.018 54.000 0.088 0.000 0.834 185 D CB -0.007 40.885 40.800 0.153 0.000 0.955 185 D HN 0.170 nan 8.370 nan 0.000 0.465 186 V N 0.434 120.391 119.914 0.072 0.000 2.427 186 V HA -0.185 3.935 4.120 0.001 0.000 0.248 186 V C 2.558 178.699 176.094 0.079 0.000 1.051 186 V CA 1.095 63.444 62.300 0.081 0.000 1.048 186 V CB -0.487 31.453 31.823 0.195 0.000 0.666 186 V HN 0.329 nan 8.190 nan 0.000 0.456 187 L N -0.699 120.570 121.223 0.077 0.000 2.093 187 L HA -0.146 4.195 4.340 0.001 0.000 0.208 187 L C 2.376 179.266 176.870 0.034 0.000 1.085 187 L CA 1.546 56.422 54.840 0.061 0.000 0.755 187 L CB -0.465 41.610 42.059 0.027 0.000 0.904 187 L HN 0.274 nan 8.230 nan 0.000 0.435 188 I N -0.851 119.734 120.570 0.025 0.000 2.179 188 I HA -0.263 3.907 4.170 0.001 0.000 0.242 188 I C 2.464 178.609 176.117 0.047 0.000 1.088 188 I CA 1.081 62.396 61.300 0.025 0.000 1.357 188 I CB -0.252 37.755 38.000 0.010 0.000 1.051 188 I HN 0.004 nan 8.210 nan 0.000 0.409 189 V N 1.099 121.013 119.914 0.000 0.000 2.295 189 V HA -0.323 3.797 4.120 0.001 0.000 0.246 189 V C 2.753 178.875 176.094 0.046 0.000 1.049 189 V CA 2.043 64.308 62.300 -0.058 0.000 1.024 189 V CB -1.153 30.387 31.823 -0.472 0.000 0.648 189 V HN 0.507 nan 8.190 nan 0.000 0.447 190 A N -0.366 122.474 122.820 0.034 0.000 1.892 190 A HA -0.326 3.994 4.320 0.001 0.000 0.218 190 A C 2.383 180.015 177.584 0.079 0.000 1.188 190 A CA 3.123 55.187 52.037 0.045 0.000 0.631 190 A CB -1.003 17.853 19.000 -0.240 0.000 0.822 190 A HN 0.653 nan 8.150 nan 0.000 0.447 191 Q N -1.166 118.672 119.800 0.063 0.000 2.084 191 Q HA 0.109 4.449 4.340 0.001 0.000 0.202 191 Q C 2.447 178.487 176.000 0.067 0.000 0.978 191 Q CA 2.499 58.337 55.803 0.060 0.000 0.844 191 Q CB -1.349 27.416 28.738 0.044 0.000 0.898 191 Q HN 1.278 nan 8.270 nan 0.000 0.426 192 A N -0.127 122.747 122.820 0.090 0.000 2.070 192 A HA -0.086 4.235 4.320 0.001 0.000 0.220 192 A C 1.719 179.242 177.584 -0.102 0.000 1.159 192 A CA 1.627 53.686 52.037 0.036 0.000 0.656 192 A CB -0.358 18.714 19.000 0.120 0.000 0.800 192 A HN 0.774 nan 8.150 nan 0.000 0.453 193 H N -1.832 117.273 119.070 0.058 0.000 2.594 193 H HA 0.385 4.941 4.556 0.000 0.000 0.279 193 H C 1.367 176.731 175.328 0.060 0.000 1.042 193 H CA 0.271 56.366 56.048 0.078 0.000 1.177 193 H CB 0.299 30.164 29.762 0.171 0.000 1.524 193 H HN 0.524 nan 8.280 nan 0.000 0.537 194 G N 1.232 110.095 108.800 0.105 0.000 2.198 194 G HA2 -0.303 3.658 3.960 0.001 0.000 0.260 194 G HA3 -0.303 3.658 3.960 0.001 0.000 0.260 194 G C 0.079 175.025 174.900 0.077 0.000 1.025 194 G CA -0.052 45.091 45.100 0.071 0.000 0.769 194 G HN 0.142 nan 8.290 nan 0.000 0.507 195 K N 0.201 120.647 120.400 0.076 0.000 2.168 195 K HA 0.437 4.758 4.320 0.001 0.000 0.258 195 K C -1.837 174.835 176.600 0.119 0.000 1.010 195 K CA -1.584 54.743 56.287 0.067 0.000 0.929 195 K CB 0.302 32.730 32.500 -0.120 0.000 0.998 195 K HN 0.136 nan 8.250 nan 0.000 0.479 196 P HA 0.200 nan 4.420 nan 0.000 0.274 196 P C -0.153 177.282 177.300 0.226 0.000 1.246 196 P CA -0.442 62.752 63.100 0.156 0.000 0.795 196 P CB 0.420 32.188 31.700 0.114 0.000 1.006 197 L N 2.087 123.400 121.223 0.151 0.000 2.452 197 L HA 0.227 4.568 4.340 0.001 0.000 0.267 197 L C -1.801 175.145 176.870 0.128 0.000 1.188 197 L CA -1.651 53.281 54.840 0.154 0.000 0.821 197 L CB -0.523 41.591 42.059 0.092 0.000 1.102 197 L HN 0.281 nan 8.230 nan 0.000 0.470 198 P HA 0.023 nan 4.420 nan 0.000 0.267 198 P C -1.004 176.307 177.300 0.018 0.000 1.200 198 P CA -0.177 62.933 63.100 0.016 0.000 0.772 198 P CB 0.325 32.044 31.700 0.031 0.000 0.855 199 K N 1.746 122.140 120.400 -0.010 0.000 2.472 199 K HA 0.228 4.548 4.320 0.001 0.000 0.280 199 K C 1.346 177.961 176.600 0.025 0.000 1.028 199 K CA 1.033 57.323 56.287 0.005 0.000 1.045 199 K CB -0.500 31.994 32.500 -0.009 0.000 0.902 199 K HN 0.820 nan 8.250 nan 0.000 0.478 200 G N 2.145 110.967 108.800 0.036 0.000 2.199 200 G HA2 -0.265 3.695 3.960 0.001 0.000 0.254 200 G HA3 -0.265 3.695 3.960 0.001 0.000 0.254 200 G C -0.307 174.637 174.900 0.073 0.000 0.982 200 G CA -0.154 44.976 45.100 0.051 0.000 0.632 200 G HN 0.466 nan 8.290 nan 0.000 0.529 201 L N 3.066 124.331 121.223 0.069 0.000 2.259 201 L HA 0.688 5.029 4.340 0.001 0.000 0.288 201 L C 1.043 177.954 176.870 0.069 0.000 1.051 201 L CA -0.065 54.822 54.840 0.078 0.000 0.824 201 L CB 0.902 42.995 42.059 0.055 0.000 1.206 201 L HN 0.540 nan 8.230 nan 0.000 0.429 202 S N 2.623 118.372 115.700 0.081 0.000 2.600 202 S HA 0.091 4.562 4.470 0.001 0.000 0.265 202 S C 0.917 175.551 174.600 0.057 0.000 1.325 202 S CA -0.143 58.097 58.200 0.068 0.000 1.002 202 S CB 0.980 64.226 63.200 0.075 0.000 0.921 202 S HN 0.707 nan 8.310 nan 0.000 0.554 203 Q N 0.632 120.461 119.800 0.049 0.000 2.135 203 Q HA -0.166 4.174 4.340 0.001 0.000 0.204 203 Q C 2.031 178.055 176.000 0.040 0.000 0.981 203 Q CA 2.291 58.118 55.803 0.041 0.000 0.856 203 Q CB -0.473 28.287 28.738 0.037 0.000 0.902 203 Q HN 0.935 nan 8.270 nan 0.000 0.425 204 E N -0.559 119.674 120.200 0.054 0.000 2.077 204 E HA -0.227 4.124 4.350 0.001 0.000 0.193 204 E C 1.157 177.808 176.600 0.085 0.000 0.989 204 E CA 1.436 57.875 56.400 0.065 0.000 0.800 204 E CB -0.068 29.675 29.700 0.071 0.000 0.746 204 E HN 0.420 nan 8.360 nan 0.000 0.452 205 D N 0.159 120.625 120.400 0.110 0.000 2.097 205 D HA -0.132 4.509 4.640 0.001 0.000 0.195 205 D C 1.880 178.136 176.300 -0.074 0.000 0.989 205 D CA 1.396 55.479 54.000 0.140 0.000 0.827 205 D CB -0.362 40.576 40.800 0.231 0.000 0.966 205 D HN 0.297 nan 8.370 nan 0.000 0.456 206 A N 1.342 124.125 122.820 -0.062 0.000 1.883 206 A HA -0.223 4.097 4.320 0.001 0.000 0.217 206 A C 1.861 179.397 177.584 -0.079 0.000 1.186 206 A CA 1.972 53.952 52.037 -0.096 0.000 0.624 206 A CB -0.514 18.472 19.000 -0.023 0.000 0.822 206 A HN 0.066 nan 8.150 nan 0.000 0.444 207 D N -0.520 119.866 120.400 -0.023 0.000 2.117 207 D HA -0.154 4.487 4.640 0.001 0.000 0.197 207 D C 2.224 178.518 176.300 -0.009 0.000 0.987 207 D CA 1.520 55.518 54.000 -0.004 0.000 0.829 207 D CB -0.434 40.378 40.800 0.020 0.000 0.961 207 D HN 0.650 nan 8.370 nan 0.000 0.460 208 Q N -0.033 119.768 119.800 0.001 0.000 2.050 208 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 208 Q C 2.498 178.456 176.000 -0.070 0.000 0.980 208 Q CA 0.809 56.633 55.803 0.035 0.000 0.840 208 Q CB -0.048 28.812 28.738 0.204 0.000 0.898 208 Q HN 0.348 nan 8.270 nan 0.000 0.424 209 I N 0.464 120.858 120.570 -0.294 0.000 2.179 209 I HA -0.300 3.870 4.170 0.001 0.000 0.242 209 I C 2.192 178.227 176.117 -0.137 0.000 1.088 209 I CA 1.208 62.275 61.300 -0.388 0.000 1.357 209 I CB -0.255 37.395 38.000 -0.583 0.000 1.051 209 I HN 0.208 nan 8.210 nan 0.000 0.409 210 I N 0.671 121.188 120.570 -0.088 0.000 2.286 210 I HA -0.262 3.908 4.170 0.001 0.000 0.248 210 I C 2.751 178.884 176.117 0.026 0.000 1.115 210 I CA 1.248 62.537 61.300 -0.018 0.000 1.392 210 I CB -0.446 37.548 38.000 -0.011 0.000 1.065 210 I HN 0.182 nan 8.210 nan 0.000 0.418 211 A N 0.723 123.560 122.820 0.028 0.000 1.930 211 A HA -0.116 4.205 4.320 0.001 0.000 0.217 211 A C 2.285 179.938 177.584 0.115 0.000 1.175 211 A CA 1.213 53.291 52.037 0.068 0.000 0.627 211 A CB -0.693 18.337 19.000 0.051 0.000 0.815 211 A HN 0.375 nan 8.150 nan 0.000 0.443 212 L N -0.786 120.485 121.223 0.081 0.000 2.141 212 L HA -0.132 4.209 4.340 0.001 0.000 0.209 212 L C 2.721 179.712 176.870 0.200 0.000 1.094 212 L CA 1.581 56.491 54.840 0.116 0.000 0.763 212 L CB -0.578 41.527 42.059 0.077 0.000 0.908 212 L HN 0.351 nan 8.230 nan 0.000 0.437 213 T N -1.312 113.326 114.554 0.140 0.000 2.737 213 T HA -0.209 4.141 4.350 0.001 0.000 0.265 213 T C 1.609 176.418 174.700 0.182 0.000 1.038 213 T CA 1.433 63.627 62.100 0.156 0.000 1.144 213 T CB -0.214 68.713 68.868 0.098 0.000 0.866 213 T HN 0.346 nan 8.240 nan 0.000 0.434 214 D N -0.158 120.334 120.400 0.153 0.000 2.104 214 D HA -0.149 4.492 4.640 0.001 0.000 0.194 214 D C 1.904 178.318 176.300 0.190 0.000 0.994 214 D CA 1.157 55.242 54.000 0.142 0.000 0.830 214 D CB -0.254 40.615 40.800 0.116 0.000 0.959 214 D HN 0.520 nan 8.370 nan 0.000 0.452 215 W N 1.419 122.752 121.300 0.054 0.000 2.335 215 W HA -0.093 4.568 4.660 0.001 0.000 0.311 215 W C 2.363 178.938 176.519 0.093 0.000 1.213 215 W CA 2.730 60.107 57.345 0.053 0.000 1.274 215 W CB -0.698 28.767 29.460 0.008 0.000 1.148 215 W HN 0.035 nan 8.180 nan 0.000 0.498 216 G N 0.655 109.665 108.800 0.350 0.000 2.421 216 G HA2 -0.284 3.676 3.960 0.001 0.000 0.216 216 G HA3 -0.284 3.676 3.960 0.001 0.000 0.216 216 G C 1.521 176.599 174.900 0.296 0.000 1.171 216 G CA 1.365 46.639 45.100 0.290 0.000 0.775 216 G HN 0.333 nan 8.290 nan 0.000 0.543 217 L N 0.629 122.006 121.223 0.256 0.000 2.017 217 L HA -0.075 4.265 4.340 0.001 0.000 0.208 217 L C 3.411 180.419 176.870 0.229 0.000 1.073 217 L CA 1.169 56.171 54.840 0.270 0.000 0.745 217 L CB -0.411 41.779 42.059 0.219 0.000 0.894 217 L HN 0.316 nan 8.230 nan 0.000 0.432 218 A N -0.673 122.197 122.820 0.083 0.000 1.930 218 A HA -0.245 4.075 4.320 0.001 0.000 0.217 218 A C 2.194 179.745 177.584 -0.054 0.000 1.175 218 A CA 1.552 53.606 52.037 0.029 0.000 0.627 218 A CB -0.453 18.522 19.000 -0.043 0.000 0.815 218 A HN 0.388 nan 8.150 nan 0.000 0.443 219 Q N 0.188 119.821 119.800 -0.278 0.000 2.124 219 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 219 Q C 2.017 177.933 176.000 -0.139 0.000 0.977 219 Q CA 2.156 57.730 55.803 -0.381 0.000 0.850 219 Q CB -0.515 27.669 28.738 -0.924 0.000 0.901 219 Q HN 0.758 nan 8.270 nan 0.000 0.429 220 Q N -1.283 118.464 119.800 -0.089 0.000 2.181 220 Q HA -0.149 4.191 4.340 0.001 0.000 0.205 220 Q C 0.922 176.592 176.000 -0.549 0.000 0.980 220 Q CA 1.427 57.013 55.803 -0.362 0.000 0.862 220 Q CB -0.059 28.373 28.738 -0.510 0.000 0.905 220 Q HN 0.430 nan 8.270 nan 0.000 0.429 221 F N -0.284 119.610 119.950 -0.092 0.000 2.695 221 F HA 0.149 4.676 4.527 0.001 0.000 0.303 221 F C 1.512 177.253 175.800 -0.099 0.000 1.091 221 F CA -0.057 57.878 58.000 -0.108 0.000 1.300 221 F CB 0.463 39.401 39.000 -0.103 0.000 1.071 221 F HN -0.190 nan 8.300 nan 0.000 0.578 222 K N 0.207 120.611 120.400 0.007 0.000 2.362 222 K HA -0.024 4.297 4.320 0.001 0.000 0.200 222 K C 0.954 177.545 176.600 -0.016 0.000 1.046 222 K CA 0.349 56.633 56.287 -0.005 0.000 0.952 222 K CB -0.262 32.221 32.500 -0.028 0.000 0.753 222 K HN 0.131 nan 8.250 nan 0.000 0.466 223 S N 1.313 116.974 115.700 -0.065 0.000 2.448 223 S HA 0.043 4.514 4.470 0.001 0.000 0.279 223 S C 1.077 175.615 174.600 -0.103 0.000 1.195 223 S CA -0.370 57.780 58.200 -0.084 0.000 1.051 223 S CB 1.239 64.350 63.200 -0.149 0.000 0.948 223 S HN 0.242 nan 8.310 nan 0.000 0.493 224 Q N 4.063 123.832 119.800 -0.053 0.000 2.224 224 Q HA -0.113 4.227 4.340 0.001 0.000 0.203 224 Q C 2.297 178.058 176.000 -0.399 0.000 0.970 224 Q CA 1.665 57.413 55.803 -0.091 0.000 0.865 224 Q CB -0.283 28.508 28.738 0.089 0.000 0.922 224 Q HN 0.868 nan 8.270 nan 0.000 0.445 225 K N -0.270 119.887 120.400 -0.405 0.000 2.025 225 K HA -0.066 4.254 4.320 0.001 0.000 0.207 225 K C 1.890 178.137 176.600 -0.588 0.000 1.049 225 K CA 1.435 57.325 56.287 -0.660 0.000 0.933 225 K CB -1.144 31.162 32.500 -0.323 0.000 0.714 225 K HN 0.159 nan 8.250 nan 0.000 0.438 226 V N 1.687 121.302 119.914 -0.498 0.000 2.343 226 V HA -0.266 3.855 4.120 0.001 0.000 0.247 226 V C 2.705 178.592 176.094 -0.345 0.000 1.051 226 V CA 2.375 64.378 62.300 -0.494 0.000 1.036 226 V CB -0.440 31.084 31.823 -0.499 0.000 0.654 226 V HN 0.617 nan 8.190 nan 0.000 0.451 227 S N -1.277 114.303 115.700 -0.199 0.000 2.359 227 S HA -0.259 4.211 4.470 0.001 0.000 0.224 227 S C 1.854 176.366 174.600 -0.148 0.000 1.035 227 S CA 2.060 60.259 58.200 -0.003 0.000 1.018 227 S CB -0.488 62.738 63.200 0.043 0.000 0.876 227 S HN 0.691 nan 8.310 nan 0.000 0.448 228 Y N 1.923 121.975 120.300 -0.414 0.000 2.200 228 Y HA -0.062 4.489 4.550 0.001 0.000 0.290 228 Y C 1.962 177.666 175.900 -0.327 0.000 1.137 228 Y CA 1.108 58.953 58.100 -0.425 0.000 1.163 228 Y CB -0.325 37.666 38.460 -0.782 0.000 0.988 228 Y HN 0.158 nan 8.280 nan 0.000 0.518 229 I N -0.254 120.182 120.570 -0.224 0.000 2.151 229 I HA -0.412 3.759 4.170 0.001 0.000 0.243 229 I C 2.226 178.145 176.117 -0.330 0.000 1.080 229 I CA 1.977 63.146 61.300 -0.218 0.000 1.339 229 I CB -0.343 37.483 38.000 -0.289 0.000 1.039 229 I HN 0.340 nan 8.210 nan 0.000 0.409 230 M N -0.739 118.573 119.600 -0.481 0.000 2.394 230 M HA 0.062 4.542 4.480 0.001 0.000 0.266 230 M C 1.916 178.071 176.300 -0.243 0.000 1.098 230 M CA 1.368 56.295 55.300 -0.622 0.000 1.149 230 M CB -0.098 32.130 32.600 -0.619 0.000 1.369 230 M HN 0.297 nan 8.290 nan 0.000 0.450 231 G N -1.056 107.594 108.800 -0.250 0.000 2.944 231 G HA2 0.181 4.141 3.960 0.001 0.000 0.223 231 G HA3 0.181 4.141 3.960 0.001 0.000 0.223 231 G C 1.352 176.065 174.900 -0.313 0.000 1.071 231 G CA 0.386 45.354 45.100 -0.220 0.000 0.806 231 G HN 0.474 nan 8.290 nan 0.000 0.538 232 G N 1.245 109.704 108.800 -0.567 0.000 2.442 232 G HA2 -0.229 3.731 3.960 0.001 0.000 0.219 232 G HA3 -0.229 3.731 3.960 0.001 0.000 0.219 232 G C 1.585 176.207 174.900 -0.463 0.000 1.141 232 G CA 1.324 45.906 45.100 -0.863 0.000 0.763 232 G HN 0.479 nan 8.290 nan 0.000 0.554 233 K N -0.472 119.733 120.400 -0.325 0.000 2.026 233 K HA -0.020 4.300 4.320 0.001 0.000 0.208 233 K C 2.386 178.887 176.600 -0.164 0.000 1.048 233 K CA 1.136 57.315 56.287 -0.180 0.000 0.929 233 K CB -0.250 32.188 32.500 -0.103 0.000 0.713 233 K HN 0.255 nan 8.250 nan 0.000 0.439 234 L N 1.108 122.220 121.223 -0.185 0.000 2.109 234 L HA -0.096 4.245 4.340 0.001 0.000 0.207 234 L C 1.953 178.697 176.870 -0.209 0.000 1.086 234 L CA 1.880 56.577 54.840 -0.239 0.000 0.760 234 L CB -0.712 41.200 42.059 -0.245 0.000 0.910 234 L HN 0.183 nan 8.230 nan 0.000 0.437 235 T N -0.072 114.384 114.554 -0.163 0.000 2.684 235 T HA -0.163 4.188 4.350 0.001 0.000 0.267 235 T C 1.785 176.449 174.700 -0.060 0.000 1.036 235 T CA 1.615 63.658 62.100 -0.095 0.000 1.148 235 T CB -0.376 68.447 68.868 -0.075 0.000 0.863 235 T HN 0.377 nan 8.240 nan 0.000 0.436 236 N N 0.784 119.439 118.700 -0.074 0.000 2.104 236 N HA -0.090 4.650 4.740 0.001 0.000 0.190 236 N C 2.088 177.580 175.510 -0.029 0.000 1.024 236 N CA 0.988 54.019 53.050 -0.032 0.000 0.853 236 N CB -0.242 38.226 38.487 -0.032 0.000 1.008 236 N HN 0.378 nan 8.380 nan 0.000 0.424 237 R N 0.736 121.196 120.500 -0.066 0.000 2.081 237 R HA 0.005 4.346 4.340 0.001 0.000 0.235 237 R C 2.314 178.619 176.300 0.009 0.000 1.131 237 R CA 1.132 57.204 56.100 -0.046 0.000 0.960 237 R CB -0.052 30.185 30.300 -0.105 0.000 0.856 237 R HN 0.167 nan 8.270 nan 0.000 0.436 238 M N -0.046 119.544 119.600 -0.017 0.000 2.117 238 M HA -0.158 4.323 4.480 0.001 0.000 0.262 238 M C 2.192 178.564 176.300 0.120 0.000 1.065 238 M CA 1.599 56.963 55.300 0.106 0.000 1.114 238 M CB -0.176 32.471 32.600 0.079 0.000 1.361 238 M HN 0.196 nan 8.290 nan 0.000 0.408 239 I N 0.432 121.042 120.570 0.066 0.000 2.315 239 I HA -0.209 3.961 4.170 0.001 0.000 0.248 239 I C 3.024 179.155 176.117 0.023 0.000 1.117 239 I CA 1.589 62.925 61.300 0.060 0.000 1.404 239 I CB -0.826 37.209 38.000 0.059 0.000 1.071 239 I HN 0.396 nan 8.210 nan 0.000 0.419 240 E N 0.743 120.950 120.200 0.012 0.000 2.110 240 E HA -0.279 4.071 4.350 0.001 0.000 0.193 240 E C 1.702 178.273 176.600 -0.050 0.000 0.988 240 E CA 1.846 58.236 56.400 -0.017 0.000 0.804 240 E CB -0.745 28.950 29.700 -0.009 0.000 0.745 240 E HN 0.487 nan 8.360 nan 0.000 0.458 241 D N 0.037 120.434 120.400 -0.004 0.000 2.117 241 D HA -0.103 4.537 4.640 0.001 0.000 0.197 241 D C 1.938 177.990 176.300 -0.414 0.000 0.987 241 D CA 0.966 54.920 54.000 -0.077 0.000 0.829 241 D CB -0.246 40.693 40.800 0.232 0.000 0.961 241 D HN 0.306 nan 8.370 nan 0.000 0.460 242 L N 1.356 122.459 121.223 -0.200 0.000 2.042 242 L HA -0.145 4.195 4.340 0.001 0.000 0.210 242 L C 1.981 178.682 176.870 -0.282 0.000 1.076 242 L CA 1.405 56.105 54.840 -0.233 0.000 0.749 242 L CB -0.965 41.098 42.059 0.007 0.000 0.893 242 L HN 0.064 nan 8.230 nan 0.000 0.432 243 N N -0.346 118.239 118.700 -0.191 0.000 2.188 243 N HA -0.141 4.599 4.740 0.001 0.000 0.184 243 N C 1.451 176.831 175.510 -0.218 0.000 1.018 243 N CA 0.955 53.895 53.050 -0.184 0.000 0.858 243 N CB -0.313 38.106 38.487 -0.113 0.000 0.989 243 N HN 0.396 nan 8.380 nan 0.000 0.426 244 N N 1.108 119.670 118.700 -0.230 0.000 2.381 244 N HA -0.025 4.716 4.740 0.001 0.000 0.182 244 N C 1.403 176.760 175.510 -0.255 0.000 1.025 244 N CA 0.445 53.372 53.050 -0.206 0.000 0.888 244 N CB -0.137 38.254 38.487 -0.159 0.000 0.965 244 N HN 0.218 nan 8.380 nan 0.000 0.438 245 A N -0.144 122.440 122.820 -0.394 0.000 2.119 245 A HA 0.071 4.391 4.320 0.001 0.000 0.216 245 A C 2.168 179.627 177.584 -0.207 0.000 1.152 245 A CA 0.642 52.473 52.037 -0.344 0.000 0.708 245 A CB 0.060 18.725 19.000 -0.558 0.000 0.805 245 A HN 0.100 nan 8.150 nan 0.000 0.460 246 V N 1.045 120.801 119.914 -0.263 0.000 2.922 246 V HA -0.069 4.052 4.120 0.001 0.000 0.242 246 V C 1.888 177.854 176.094 -0.213 0.000 1.094 246 V CA 1.444 63.552 62.300 -0.319 0.000 1.106 246 V CB -0.498 30.965 31.823 -0.600 0.000 0.799 246 V HN 0.814 nan 8.190 nan 0.000 0.474 247 N N 1.069 119.661 118.700 -0.181 0.000 2.398 247 N HA 0.141 4.882 4.740 0.001 0.000 0.188 247 N C 1.399 176.856 175.510 -0.088 0.000 1.122 247 N CA 0.987 53.964 53.050 -0.122 0.000 0.866 247 N CB 0.327 38.747 38.487 -0.111 0.000 0.970 247 N HN 0.437 nan 8.380 nan 0.000 0.462 248 G N -1.232 107.512 108.800 -0.092 0.000 2.159 248 G HA2 -0.378 3.582 3.960 0.001 0.000 0.256 248 G HA3 -0.378 3.582 3.960 0.001 0.000 0.256 248 G C 1.113 175.968 174.900 -0.075 0.000 0.977 248 G CA 0.775 45.833 45.100 -0.070 0.000 0.652 248 G HN 0.819 nan 8.290 nan 0.000 0.531 249 K N -0.729 119.619 120.400 -0.086 0.000 2.296 249 K HA 0.653 4.974 4.320 0.001 0.000 0.200 249 K C 1.271 177.816 176.600 -0.091 0.000 1.048 249 K CA 1.969 58.209 56.287 -0.079 0.000 0.966 249 K CB 0.152 32.608 32.500 -0.073 0.000 0.754 249 K HN 1.661 nan 8.250 nan 0.000 0.466 250 S N -1.936 113.699 115.700 -0.108 0.000 2.540 250 S HA 0.537 5.008 4.470 0.001 0.000 0.275 250 S C 0.365 174.884 174.600 -0.136 0.000 1.123 250 S CA 0.259 58.381 58.200 -0.129 0.000 0.907 250 S CB 1.860 65.029 63.200 -0.051 0.000 1.081 250 S HN 0.502 nan 8.310 nan 0.000 0.476 251 K N 2.655 122.920 120.400 -0.225 0.000 2.358 251 K HA 0.328 4.648 4.320 0.001 0.000 0.197 251 K C -0.101 176.455 176.600 -0.074 0.000 1.025 251 K CA 0.094 56.292 56.287 -0.149 0.000 1.104 251 K CB -0.508 31.893 32.500 -0.165 0.000 0.855 251 K HN 0.675 nan 8.250 nan 0.000 0.531 252 Y N 1.693 122.059 120.300 0.109 0.000 2.597 252 Y HA 0.070 4.620 4.550 -0.000 0.000 0.336 252 Y C 1.532 177.622 175.900 0.317 0.000 1.216 252 Y CA -0.230 57.994 58.100 0.206 0.000 1.463 252 Y CB 1.046 39.675 38.460 0.282 0.000 1.303 252 Y HN -0.016 nan 8.280 nan 0.000 0.576 253 K N 2.060 122.682 120.400 0.370 0.000 2.262 253 K HA 0.112 4.432 4.320 0.001 0.000 0.200 253 K C 0.155 176.681 176.600 -0.123 0.000 1.049 253 K CA 0.645 57.062 56.287 0.215 0.000 0.979 253 K CB 0.321 32.885 32.500 0.105 0.000 0.773 253 K HN 0.776 nan 8.250 nan 0.000 0.474 254 M N 0.674 120.208 119.600 -0.110 0.000 2.413 254 M HA 0.157 4.637 4.480 0.001 0.000 0.287 254 M C -1.616 174.571 176.300 -0.187 0.000 1.186 254 M CA -0.339 54.682 55.300 -0.464 0.000 0.927 254 M CB 2.409 34.820 32.600 -0.316 0.000 1.715 254 M HN 0.009 nan 8.290 nan 0.000 0.478 255 T N 0.999 115.419 114.554 -0.223 0.000 2.823 255 T HA 0.602 4.953 4.350 0.001 0.000 0.279 255 T C -1.374 173.223 174.700 -0.172 0.000 0.998 255 T CA -0.515 61.515 62.100 -0.117 0.000 0.994 255 T CB 1.547 70.457 68.868 0.071 0.000 0.960 255 T HN 0.599 nan 8.240 nan 0.000 0.448 256 Y N 2.981 122.994 120.300 -0.478 0.000 2.346 256 Y HA 0.552 5.102 4.550 0.000 0.000 0.332 256 Y C -2.299 173.295 175.900 -0.509 0.000 0.985 256 Y CA -2.756 55.124 58.100 -0.367 0.000 1.112 256 Y CB 1.029 39.346 38.460 -0.238 0.000 1.170 256 Y HN 0.743 nan 8.280 nan 0.000 0.447 257 Y N 3.707 124.019 120.300 0.020 0.000 2.385 257 Y HA 0.408 4.959 4.550 0.001 0.000 0.341 257 Y C 0.544 176.302 175.900 -0.236 0.000 0.965 257 Y CA -0.529 57.479 58.100 -0.154 0.000 1.180 257 Y CB 1.690 40.150 38.460 0.000 0.000 1.139 257 Y HN 0.607 nan 8.280 nan 0.000 0.502 258 S N 2.860 118.329 115.700 -0.385 0.000 2.416 258 S HA 0.722 5.193 4.470 0.001 0.000 0.287 258 S C 0.303 174.855 174.600 -0.080 0.000 1.139 258 S CA 0.022 58.062 58.200 -0.266 0.000 1.058 258 S CB -0.179 62.774 63.200 -0.412 0.000 0.967 258 S HN 0.970 nan 8.310 nan 0.000 0.495 259 G N 3.460 112.244 108.800 -0.027 0.000 3.107 259 G HA2 0.512 4.472 3.960 0.001 0.000 0.233 259 G HA3 0.512 4.472 3.960 0.001 0.000 0.233 259 G C -1.159 173.595 174.900 -0.243 0.000 1.168 259 G CA -0.498 44.569 45.100 -0.055 0.000 0.801 259 G HN 0.718 nan 8.290 nan 0.000 0.605 260 H N -0.607 118.479 119.070 0.027 0.000 2.864 260 H HA 0.237 4.793 4.556 0.001 0.000 0.354 260 H C 0.561 175.828 175.328 -0.103 0.000 1.208 260 H CA 0.139 56.167 56.048 -0.033 0.000 1.191 260 H CB 2.205 31.995 29.762 0.047 0.000 1.889 260 H HN 0.586 nan 8.280 nan 0.000 0.574 261 D N 0.479 120.881 120.400 0.003 0.000 2.104 261 D HA -0.169 4.471 4.640 0.001 0.000 0.194 261 D C 1.842 178.071 176.300 -0.119 0.000 0.994 261 D CA 1.124 55.092 54.000 -0.053 0.000 0.830 261 D CB -0.465 40.310 40.800 -0.040 0.000 0.959 261 D HN 0.391 nan 8.370 nan 0.000 0.452 262 L N 0.175 121.328 121.223 -0.117 0.000 2.127 262 L HA -0.135 4.205 4.340 0.001 0.000 0.211 262 L C 2.471 179.136 176.870 -0.341 0.000 1.089 262 L CA 1.669 56.327 54.840 -0.302 0.000 0.757 262 L CB -1.019 40.921 42.059 -0.198 0.000 0.899 262 L HN 0.146 nan 8.230 nan 0.000 0.434 263 T N 0.483 114.960 114.554 -0.128 0.000 2.708 263 T HA -0.162 4.189 4.350 0.001 0.000 0.266 263 T C 2.015 176.629 174.700 -0.143 0.000 1.037 263 T CA 1.236 63.282 62.100 -0.090 0.000 1.146 263 T CB -0.282 68.608 68.868 0.038 0.000 0.865 263 T HN 0.200 nan 8.240 nan 0.000 0.435 264 L N 0.224 121.375 121.223 -0.120 0.000 2.027 264 L HA -0.021 4.319 4.340 0.001 0.000 0.206 264 L C 2.540 179.257 176.870 -0.256 0.000 1.074 264 L CA 1.084 55.861 54.840 -0.104 0.000 0.745 264 L CB -0.640 41.427 42.059 0.013 0.000 0.898 264 L HN 0.217 nan 8.230 nan 0.000 0.433 265 L N -0.083 120.885 121.223 -0.424 0.000 2.042 265 L HA -0.226 4.114 4.340 0.001 0.000 0.210 265 L C 2.771 179.219 176.870 -0.703 0.000 1.076 265 L CA 1.715 56.167 54.840 -0.646 0.000 0.749 265 L CB -0.614 40.820 42.059 -1.041 0.000 0.893 265 L HN 0.419 nan 8.230 nan 0.000 0.432 266 E N -0.481 119.266 120.200 -0.754 0.000 2.152 266 E HA -0.133 4.217 4.350 0.001 0.000 0.192 266 E C 2.105 178.593 176.600 -0.186 0.000 0.983 266 E CA 1.243 57.420 56.400 -0.372 0.000 0.818 266 E CB -0.317 29.239 29.700 -0.240 0.000 0.758 266 E HN 0.285 nan 8.360 nan 0.000 0.467 267 V N 1.483 121.287 119.914 -0.184 0.000 2.323 267 V HA -0.222 3.898 4.120 0.001 0.000 0.244 267 V C 2.545 178.593 176.094 -0.077 0.000 1.041 267 V CA 1.626 63.860 62.300 -0.110 0.000 1.025 267 V CB -0.377 31.397 31.823 -0.082 0.000 0.656 267 V HN 0.316 nan 8.190 nan 0.000 0.451 268 M N 0.540 120.071 119.600 -0.115 0.000 2.108 268 M HA -0.119 4.362 4.480 0.001 0.000 0.261 268 M C 2.325 178.592 176.300 -0.055 0.000 1.066 268 M CA 2.182 57.419 55.300 -0.104 0.000 1.107 268 M CB -1.785 30.685 32.600 -0.216 0.000 1.356 268 M HN 0.466 nan 8.290 nan 0.000 0.406 269 G N -0.665 108.099 108.800 -0.060 0.000 2.408 269 G HA2 -0.172 3.788 3.960 0.001 0.000 0.217 269 G HA3 -0.172 3.788 3.960 0.001 0.000 0.217 269 G C 1.552 176.463 174.900 0.019 0.000 1.150 269 G CA 1.368 46.473 45.100 0.009 0.000 0.776 269 G HN 0.406 nan 8.290 nan 0.000 0.542 270 T N 1.247 115.800 114.554 -0.001 0.000 2.788 270 T HA -0.005 4.345 4.350 0.001 0.000 0.268 270 T C 2.199 176.944 174.700 0.075 0.000 1.044 270 T CA 0.605 62.720 62.100 0.024 0.000 1.139 270 T CB -0.160 68.697 68.868 -0.019 0.000 0.867 270 T HN 0.138 nan 8.240 nan 0.000 0.454 271 L N 0.415 121.689 121.223 0.086 0.000 2.610 271 L HA 0.201 4.541 4.340 0.001 0.000 0.232 271 L C 1.840 178.854 176.870 0.241 0.000 1.149 271 L CA 0.367 55.316 54.840 0.183 0.000 0.872 271 L CB -0.474 41.689 42.059 0.174 0.000 0.992 271 L HN 0.499 nan 8.230 nan 0.000 0.447 272 G N 0.554 109.443 108.800 0.149 0.000 2.136 272 G HA2 -0.253 3.708 3.960 0.001 0.000 0.242 272 G HA3 -0.253 3.708 3.960 0.001 0.000 0.242 272 G C 0.383 175.350 174.900 0.111 0.000 0.989 272 G CA 0.230 45.421 45.100 0.151 0.000 0.682 272 G HN 0.323 nan 8.290 nan 0.000 0.522 273 V N -2.164 117.792 119.914 0.071 0.000 2.454 273 V HA 0.546 4.667 4.120 0.001 0.000 0.255 273 V C -1.650 174.430 176.094 -0.024 0.000 1.009 273 V CA -1.872 60.444 62.300 0.027 0.000 1.149 273 V CB 0.950 32.787 31.823 0.024 0.000 1.418 273 V HN 0.188 nan 8.190 nan 0.000 0.567 274 P HA 0.208 nan 4.420 nan 0.000 0.269 274 P C 0.115 177.371 177.300 -0.073 0.000 1.209 274 P CA 0.034 63.112 63.100 -0.036 0.000 0.776 274 P CB 1.402 33.108 31.700 0.010 0.000 0.876 275 L N 2.579 123.725 121.223 -0.127 0.000 2.456 275 L HA 0.062 4.402 4.340 0.001 0.000 0.272 275 L C 1.594 178.428 176.870 -0.059 0.000 1.189 275 L CA 0.088 54.842 54.840 -0.143 0.000 0.846 275 L CB -0.020 41.913 42.059 -0.209 0.000 1.111 275 L HN 0.322 nan 8.230 nan 0.000 0.475 276 D N -0.008 120.374 120.400 -0.030 0.000 2.249 276 D HA -0.013 4.627 4.640 0.001 0.000 0.205 276 D C 0.788 177.097 176.300 0.016 0.000 0.962 276 D CA 0.810 54.811 54.000 0.002 0.000 0.860 276 D CB 0.377 41.193 40.800 0.028 0.000 0.955 276 D HN 0.695 nan 8.370 nan 0.000 0.505 277 T N -1.950 112.617 114.554 0.021 0.000 2.876 277 T HA 0.699 5.050 4.350 0.001 0.000 0.289 277 T C -0.158 174.560 174.700 0.031 0.000 1.014 277 T CA -1.031 61.094 62.100 0.041 0.000 0.986 277 T CB 2.550 71.452 68.868 0.058 0.000 1.021 277 T HN -0.005 nan 8.240 nan 0.000 0.458 278 A N 3.687 126.529 122.820 0.036 0.000 2.511 278 A HA 0.539 4.859 4.320 0.001 0.000 0.242 278 A C -2.214 175.380 177.584 0.016 0.000 1.069 278 A CA -1.065 50.987 52.037 0.024 0.000 0.763 278 A CB -0.942 18.080 19.000 0.038 0.000 1.001 278 A HN 0.731 nan 8.150 nan 0.000 0.498 279 P HA 0.218 nan 4.420 nan 0.000 0.267 279 P C 0.649 177.913 177.300 -0.061 0.000 1.205 279 P CA 0.514 63.643 63.100 0.047 0.000 0.765 279 P CB 0.649 32.385 31.700 0.060 0.000 0.828 280 G N 2.285 111.042 108.800 -0.071 0.000 2.621 280 G HA2 0.191 4.151 3.960 0.001 0.000 0.271 280 G HA3 0.191 4.151 3.960 0.001 0.000 0.271 280 G C -0.835 173.976 174.900 -0.149 0.000 1.236 280 G CA -0.386 44.614 45.100 -0.167 0.000 0.958 280 G HN 0.300 nan 8.290 nan 0.000 0.512 281 Y N -0.183 120.095 120.300 -0.037 0.000 2.712 281 Y HA 0.237 4.788 4.550 0.001 0.000 0.333 281 Y C 1.412 177.278 175.900 -0.058 0.000 1.225 281 Y CA 0.867 58.938 58.100 -0.049 0.000 1.499 281 Y CB 0.495 38.946 38.460 -0.016 0.000 1.288 281 Y HN 1.012 nan 8.280 nan 0.000 0.575 282 A N 1.860 124.751 122.820 0.118 0.000 2.847 282 A HA -0.245 4.075 4.320 0.001 0.000 0.263 282 A C 0.832 178.397 177.584 -0.032 0.000 1.391 282 A CA 0.727 52.783 52.037 0.032 0.000 0.866 282 A CB -2.136 16.879 19.000 0.025 0.000 1.057 282 A HN 0.532 nan 8.150 nan 0.000 0.673 283 S N 1.284 116.956 115.700 -0.047 0.000 2.576 283 S HA 0.467 4.938 4.470 0.001 0.000 0.272 283 S C 0.438 174.979 174.600 -0.098 0.000 1.352 283 S CA 0.365 58.492 58.200 -0.121 0.000 1.021 283 S CB 0.326 63.486 63.200 -0.067 0.000 0.887 283 S HN 1.066 nan 8.310 nan 0.000 0.542 284 N N 0.234 118.820 118.700 -0.190 0.000 2.598 284 N HA 0.515 5.256 4.740 0.001 0.000 0.263 284 N C -1.861 173.619 175.510 -0.049 0.000 1.254 284 N CA -0.839 52.164 53.050 -0.077 0.000 0.863 284 N CB 1.218 39.649 38.487 -0.093 0.000 1.586 284 N HN 0.432 nan 8.380 nan 0.000 0.491 285 L N -2.137 119.134 121.223 0.080 0.000 2.388 285 L HA 0.832 5.173 4.340 0.001 0.000 0.264 285 L C -1.071 175.858 176.870 0.097 0.000 0.998 285 L CA -0.619 54.310 54.840 0.148 0.000 0.817 285 L CB 1.895 44.108 42.059 0.256 0.000 1.338 285 L HN 0.540 nan 8.230 nan 0.000 0.414 286 E N 2.900 123.160 120.200 0.100 0.000 2.275 286 E HA 0.643 4.993 4.350 0.001 0.000 0.270 286 E C -1.243 175.419 176.600 0.103 0.000 0.882 286 E CA -0.414 56.026 56.400 0.066 0.000 0.758 286 E CB 2.262 32.000 29.700 0.063 0.000 1.195 286 E HN 0.684 nan 8.360 nan 0.000 0.419 287 M N 2.344 121.993 119.600 0.081 0.000 2.080 287 M HA 0.311 4.792 4.480 0.001 0.000 0.350 287 M C -0.496 175.841 176.300 0.063 0.000 1.173 287 M CA -0.162 55.206 55.300 0.113 0.000 1.052 287 M CB 0.995 33.678 32.600 0.139 0.000 1.577 287 M HN 0.342 nan 8.290 nan 0.000 0.455 288 E N 2.766 123.019 120.200 0.088 0.000 2.166 288 E HA 0.475 4.826 4.350 0.001 0.000 0.275 288 E C -1.401 175.187 176.600 -0.020 0.000 0.941 288 E CA -0.818 55.553 56.400 -0.047 0.000 0.784 288 E CB 2.376 32.060 29.700 -0.026 0.000 1.115 288 E HN 0.382 nan 8.360 nan 0.000 0.399 289 L N 4.068 125.230 121.223 -0.102 0.000 2.296 289 L HA 0.401 4.741 4.340 0.001 0.000 0.286 289 L C -1.739 175.045 176.870 -0.144 0.000 1.023 289 L CA -0.371 54.487 54.840 0.029 0.000 0.812 289 L CB 0.339 42.498 42.059 0.166 0.000 1.223 289 L HN 0.442 nan 8.230 nan 0.000 0.421 290 Y N 3.674 124.048 120.300 0.122 0.000 2.468 290 Y HA 0.565 5.116 4.550 0.001 0.000 0.342 290 Y C -0.145 175.802 175.900 0.079 0.000 1.021 290 Y CA -0.618 57.535 58.100 0.087 0.000 1.079 290 Y CB 1.807 40.294 38.460 0.045 0.000 1.226 290 Y HN 0.464 nan 8.280 nan 0.000 0.460 291 K N 2.090 122.587 120.400 0.161 0.000 2.376 291 K HA 0.282 4.603 4.320 0.001 0.000 0.257 291 K C -1.910 174.645 176.600 -0.074 0.000 0.939 291 K CA -0.576 55.656 56.287 -0.092 0.000 0.809 291 K CB 1.176 33.617 32.500 -0.099 0.000 1.121 291 K HN 0.663 nan 8.250 nan 0.000 0.425 292 D N 3.640 123.946 120.400 -0.157 0.000 2.420 292 D HA 0.307 4.947 4.640 0.001 0.000 0.255 292 D C 0.496 176.710 176.300 -0.143 0.000 1.185 292 D CA 0.796 54.738 54.000 -0.097 0.000 0.904 292 D CB 1.080 41.848 40.800 -0.052 0.000 1.102 292 D HN 0.887 nan 8.370 nan 0.000 0.534 293 G N 3.319 112.043 108.800 -0.128 0.000 2.561 293 G HA2 -0.414 3.547 3.960 0.001 0.000 0.289 293 G HA3 -0.414 3.547 3.960 0.001 0.000 0.289 293 G C 0.843 175.627 174.900 -0.194 0.000 1.169 293 G CA 0.719 45.751 45.100 -0.113 0.000 0.980 293 G HN 0.564 nan 8.290 nan 0.000 0.550 294 D N -0.207 120.112 120.400 -0.135 0.000 2.340 294 D HA 0.627 5.267 4.640 0.001 0.000 0.220 294 D C 1.529 177.727 176.300 -0.169 0.000 1.039 294 D CA 1.519 55.459 54.000 -0.101 0.000 0.866 294 D CB -0.315 40.490 40.800 0.010 0.000 0.913 294 D HN 1.856 nan 8.370 nan 0.000 0.523 295 I N 0.187 120.604 120.570 -0.256 0.000 2.331 295 I HA 0.698 4.869 4.170 0.001 0.000 0.292 295 I C -0.742 175.178 176.117 -0.328 0.000 0.998 295 I CA -1.037 60.163 61.300 -0.167 0.000 1.267 295 I CB -0.062 37.890 38.000 -0.081 0.000 1.386 295 I HN 0.263 nan 8.210 nan 0.000 0.476 296 Y N 4.292 124.620 120.300 0.047 0.000 2.341 296 Y HA 0.658 5.208 4.550 0.001 0.000 0.338 296 Y C 0.782 176.725 175.900 0.072 0.000 0.965 296 Y CA -0.620 57.519 58.100 0.066 0.000 1.108 296 Y CB 2.253 40.743 38.460 0.050 0.000 1.180 296 Y HN 0.819 nan 8.280 nan 0.000 0.458 297 T N -0.146 114.547 114.554 0.233 0.000 2.893 297 T HA 0.843 5.193 4.350 0.001 0.000 0.291 297 T C -1.146 173.699 174.700 0.242 0.000 1.028 297 T CA -0.804 61.400 62.100 0.175 0.000 0.995 297 T CB 1.461 70.378 68.868 0.082 0.000 1.051 297 T HN 0.302 nan 8.240 nan 0.000 0.470 298 V N 2.277 122.294 119.914 0.172 0.000 2.628 298 V HA 0.646 4.766 4.120 0.001 0.000 0.306 298 V C -0.206 175.973 176.094 0.141 0.000 1.045 298 V CA -0.921 61.490 62.300 0.185 0.000 0.905 298 V CB 1.914 33.819 31.823 0.138 0.000 0.997 298 V HN 0.933 nan 8.190 nan 0.000 0.436 299 K N 3.353 123.869 120.400 0.193 0.000 2.385 299 K HA 0.672 4.992 4.320 0.001 0.000 0.248 299 K C -1.567 175.173 176.600 0.233 0.000 0.955 299 K CA -0.818 55.545 56.287 0.126 0.000 0.816 299 K CB 2.898 35.390 32.500 -0.014 0.000 1.250 299 K HN 0.411 nan 8.250 nan 0.000 0.434 300 L N 2.466 123.852 121.223 0.271 0.000 2.349 300 L HA 0.466 4.806 4.340 0.001 0.000 0.278 300 L C -1.124 175.959 176.870 0.355 0.000 0.996 300 L CA -0.657 54.342 54.840 0.264 0.000 0.825 300 L CB 1.495 43.659 42.059 0.175 0.000 1.243 300 L HN 0.632 nan 8.230 nan 0.000 0.412 301 R N 3.944 124.603 120.500 0.264 0.000 2.494 301 R HA 0.397 4.737 4.340 0.001 0.000 0.305 301 R C -2.049 174.334 176.300 0.139 0.000 0.959 301 R CA -0.491 55.680 56.100 0.119 0.000 0.864 301 R CB 1.732 32.015 30.300 -0.028 0.000 1.159 301 R HN 0.554 nan 8.270 nan 0.000 0.446 302 Y N 5.050 125.341 120.300 -0.016 0.000 2.346 302 Y HA 0.242 4.792 4.550 0.001 0.000 0.332 302 Y C -0.748 175.129 175.900 -0.038 0.000 0.985 302 Y CA -0.937 57.154 58.100 -0.015 0.000 1.112 302 Y CB 1.221 39.683 38.460 0.002 0.000 1.170 302 Y HN 0.853 nan 8.280 nan 0.000 0.447 303 N N 4.382 122.638 118.700 -0.740 0.000 2.714 303 N HA -0.198 4.542 4.740 0.001 0.000 0.252 303 N C 0.883 176.226 175.510 -0.278 0.000 1.014 303 N CA 1.869 54.584 53.050 -0.558 0.000 0.735 303 N CB -1.144 36.917 38.487 -0.711 0.000 0.924 303 N HN 1.409 nan 8.380 nan 0.000 0.540 304 G N -3.528 105.137 108.800 -0.224 0.000 2.176 304 G HA2 -0.080 3.881 3.960 0.001 0.000 0.253 304 G HA3 -0.080 3.881 3.960 0.001 0.000 0.253 304 G C 0.086 174.867 174.900 -0.199 0.000 0.979 304 G CA 1.177 46.163 45.100 -0.191 0.000 0.641 304 G HN 1.063 nan 8.290 nan 0.000 0.530 305 K N -0.537 119.762 120.400 -0.167 0.000 2.427 305 K HA 0.759 5.079 4.320 0.001 0.000 0.252 305 K C -0.343 176.200 176.600 -0.096 0.000 0.931 305 K CA -0.956 55.255 56.287 -0.125 0.000 0.793 305 K CB 1.052 33.544 32.500 -0.014 0.000 1.211 305 K HN 0.511 nan 8.250 nan 0.000 0.426 306 Y N 0.439 120.782 120.300 0.071 0.000 2.480 306 Y HA 0.344 4.894 4.550 0.001 0.000 0.338 306 Y C 0.757 176.703 175.900 0.076 0.000 1.220 306 Y CA -0.304 57.843 58.100 0.079 0.000 1.430 306 Y CB 1.207 39.707 38.460 0.066 0.000 1.311 306 Y HN 0.318 nan 8.280 nan 0.000 0.575 307 V N 2.265 122.345 119.914 0.278 0.000 2.555 307 V HA 0.639 4.760 4.120 0.001 0.000 0.302 307 V C -0.131 176.033 176.094 0.117 0.000 1.038 307 V CA -1.403 60.995 62.300 0.164 0.000 0.887 307 V CB 1.257 33.163 31.823 0.138 0.000 0.991 307 V HN 0.652 nan 8.190 nan 0.000 0.434 308 K N 5.146 125.589 120.400 0.071 0.000 2.292 308 K HA 0.678 4.999 4.320 0.001 0.000 0.270 308 K C -0.491 176.108 176.600 -0.002 0.000 1.062 308 K CA -0.387 55.917 56.287 0.028 0.000 0.916 308 K CB 0.291 32.803 32.500 0.020 0.000 1.166 308 K HN 0.691 nan 8.250 nan 0.000 0.458 309 L N 2.620 123.821 121.223 -0.036 0.000 2.482 309 L HA 0.125 4.465 4.340 0.001 0.000 0.273 309 L C -1.072 175.712 176.870 -0.142 0.000 1.228 309 L CA -1.684 53.091 54.840 -0.109 0.000 0.827 309 L CB 1.023 42.948 42.059 -0.223 0.000 1.099 309 L HN 0.478 nan 8.230 nan 0.000 0.494 310 P HA -0.170 nan 4.420 nan 0.000 0.218 310 P C 1.293 178.498 177.300 -0.158 0.000 1.146 310 P CA 1.323 64.354 63.100 -0.115 0.000 0.813 310 P CB 0.037 31.708 31.700 -0.048 0.000 0.778 311 I N -6.934 113.457 120.570 -0.298 0.000 3.793 311 I HA 0.177 4.348 4.170 0.001 0.000 0.315 311 I C 0.893 176.929 176.117 -0.136 0.000 1.275 311 I CA 0.174 61.342 61.300 -0.220 0.000 1.214 311 I CB -0.483 37.331 38.000 -0.309 0.000 1.018 311 I HN -0.192 nan 8.210 nan 0.000 0.439 312 M N 2.297 121.824 119.600 -0.122 0.000 2.283 312 M HA 0.241 4.722 4.480 0.001 0.000 0.314 312 M C -0.045 176.221 176.300 -0.056 0.000 1.153 312 M CA -0.599 54.654 55.300 -0.078 0.000 1.084 312 M CB 0.906 33.465 32.600 -0.069 0.000 1.468 312 M HN 0.186 nan 8.290 nan 0.000 0.474 313 D N 0.926 121.297 120.400 -0.049 0.000 2.511 313 D HA 0.312 4.952 4.640 0.001 0.000 0.276 313 D C 0.961 177.239 176.300 -0.037 0.000 1.220 313 D CA -0.339 53.637 54.000 -0.039 0.000 1.077 313 D CB 0.129 40.906 40.800 -0.039 0.000 1.126 313 D HN 0.509 nan 8.370 nan 0.000 0.583 314 K N -0.353 120.029 120.400 -0.030 0.000 2.218 314 K HA -0.188 4.133 4.320 0.001 0.000 0.205 314 K C 1.487 178.069 176.600 -0.031 0.000 1.046 314 K CA 1.904 58.177 56.287 -0.023 0.000 0.933 314 K CB -1.448 31.041 32.500 -0.019 0.000 0.728 314 K HN 0.649 nan 8.250 nan 0.000 0.454 315 N N 0.641 119.309 118.700 -0.053 0.000 2.295 315 N HA 0.043 4.784 4.740 0.001 0.000 0.221 315 N C -0.731 174.705 175.510 -0.124 0.000 1.129 315 N CA -0.118 52.883 53.050 -0.081 0.000 0.836 315 N CB 0.403 38.831 38.487 -0.099 0.000 1.040 315 N HN 0.337 nan 8.380 nan 0.000 0.494 316 N N 0.736 119.385 118.700 -0.084 0.000 2.727 316 N HA -0.159 4.582 4.740 0.001 0.000 0.249 316 N C -1.032 174.398 175.510 -0.133 0.000 1.048 316 N CA 1.254 54.252 53.050 -0.087 0.000 0.714 316 N CB -1.481 36.964 38.487 -0.069 0.000 0.959 316 N HN 0.473 nan 8.380 nan 0.000 0.544 317 S N -1.650 113.986 115.700 -0.107 0.000 2.595 317 S HA 0.853 5.324 4.470 0.001 0.000 0.281 317 S C 0.020 174.589 174.600 -0.052 0.000 1.117 317 S CA -0.340 57.805 58.200 -0.092 0.000 0.873 317 S CB 3.165 66.288 63.200 -0.129 0.000 1.108 317 S HN 0.658 nan 8.310 nan 0.000 0.477 318 C N 0.095 119.382 119.300 -0.021 0.000 3.241 318 C HA 0.915 5.375 4.460 0.001 0.000 0.312 318 C C 0.307 175.315 174.990 0.030 0.000 1.350 318 C CA -0.369 58.644 59.018 -0.008 0.000 1.415 318 C CB 0.796 28.520 27.740 -0.027 0.000 1.770 318 C HN 1.340 nan 8.230 nan 0.000 0.466 319 S N 0.939 116.661 115.700 0.037 0.000 2.584 319 S HA 0.262 4.733 4.470 0.001 0.000 0.270 319 S C 0.727 175.377 174.600 0.084 0.000 1.346 319 S CA -0.072 58.170 58.200 0.071 0.000 1.018 319 S CB 0.596 63.835 63.200 0.064 0.000 0.899 319 S HN 1.454 nan 8.310 nan 0.000 0.542 320 L N 1.200 122.492 121.223 0.114 0.000 2.046 320 L HA -0.026 4.314 4.340 0.001 0.000 0.208 320 L C 1.801 178.710 176.870 0.064 0.000 1.077 320 L CA 1.969 56.862 54.840 0.089 0.000 0.747 320 L CB -1.190 40.915 42.059 0.076 0.000 0.896 320 L HN 0.778 nan 8.230 nan 0.000 0.432 321 D N 0.135 120.574 120.400 0.064 0.000 2.116 321 D HA -0.233 4.408 4.640 0.001 0.000 0.193 321 D C 2.183 178.518 176.300 0.059 0.000 0.998 321 D CA 1.719 55.749 54.000 0.051 0.000 0.836 321 D CB -0.289 40.541 40.800 0.051 0.000 0.951 321 D HN 0.517 nan 8.370 nan 0.000 0.449 322 A N 0.939 123.795 122.820 0.060 0.000 1.902 322 A HA -0.112 4.209 4.320 0.001 0.000 0.217 322 A C 2.313 179.954 177.584 0.095 0.000 1.181 322 A CA 0.815 52.889 52.037 0.061 0.000 0.623 322 A CB -0.808 18.212 19.000 0.033 0.000 0.818 322 A HN 0.261 nan 8.150 nan 0.000 0.443 323 L N -0.310 120.968 121.223 0.090 0.000 2.046 323 L HA -0.220 4.121 4.340 0.001 0.000 0.208 323 L C 2.236 179.203 176.870 0.161 0.000 1.077 323 L CA 1.686 56.607 54.840 0.135 0.000 0.747 323 L CB -0.515 41.609 42.059 0.109 0.000 0.896 323 L HN 0.413 nan 8.230 nan 0.000 0.432 324 N N 0.671 119.433 118.700 0.103 0.000 2.069 324 N HA -0.231 4.509 4.740 0.001 0.000 0.191 324 N C 1.962 177.523 175.510 0.085 0.000 1.031 324 N CA 2.263 55.359 53.050 0.078 0.000 0.852 324 N CB -0.348 38.165 38.487 0.044 0.000 1.018 324 N HN 0.382 nan 8.380 nan 0.000 0.423 325 K N 0.751 121.207 120.400 0.093 0.000 2.057 325 K HA -0.154 4.166 4.320 0.001 0.000 0.207 325 K C 2.036 178.706 176.600 0.117 0.000 1.049 325 K CA 1.389 57.727 56.287 0.085 0.000 0.931 325 K CB -1.449 31.098 32.500 0.078 0.000 0.714 325 K HN 0.326 nan 8.250 nan 0.000 0.440 326 Y N 0.229 120.545 120.300 0.027 0.000 2.128 326 Y HA -0.186 4.364 4.550 0.001 0.000 0.284 326 Y C 2.439 178.366 175.900 0.045 0.000 1.154 326 Y CA 2.526 60.645 58.100 0.032 0.000 1.149 326 Y CB -0.267 38.215 38.460 0.037 0.000 0.976 326 Y HN 0.276 nan 8.280 nan 0.000 0.505 327 M N 0.716 120.348 119.600 0.055 0.000 2.117 327 M HA -0.141 4.339 4.480 0.001 0.000 0.262 327 M C 2.343 178.634 176.300 -0.014 0.000 1.065 327 M CA 2.495 57.789 55.300 -0.010 0.000 1.114 327 M CB -1.084 31.559 32.600 0.072 0.000 1.361 327 M HN 0.415 nan 8.290 nan 0.000 0.408 328 Q N -0.424 119.381 119.800 0.007 0.000 2.096 328 Q HA -0.178 4.163 4.340 0.001 0.000 0.204 328 Q C 2.228 178.204 176.000 -0.040 0.000 0.982 328 Q CA 2.717 58.520 55.803 0.000 0.000 0.850 328 Q CB -1.956 26.788 28.738 0.009 0.000 0.901 328 Q HN 0.875 nan 8.270 nan 0.000 0.422 329 S N -0.160 115.498 115.700 -0.070 0.000 2.368 329 S HA -0.082 4.388 4.470 0.001 0.000 0.224 329 S C 2.115 176.609 174.600 -0.176 0.000 1.029 329 S CA 1.221 59.353 58.200 -0.113 0.000 0.988 329 S CB -0.471 62.670 63.200 -0.098 0.000 0.838 329 S HN 0.644 nan 8.310 nan 0.000 0.462 330 I N 2.673 123.127 120.570 -0.194 0.000 2.163 330 I HA -0.221 3.949 4.170 0.001 0.000 0.243 330 I C 2.515 178.570 176.117 -0.104 0.000 1.085 330 I CA 1.380 62.598 61.300 -0.137 0.000 1.347 330 I CB -0.636 37.325 38.000 -0.065 0.000 1.044 330 I HN 0.309 nan 8.210 nan 0.000 0.408 331 N N 0.871 119.562 118.700 -0.013 0.000 2.069 331 N HA -0.210 4.530 4.740 0.001 0.000 0.191 331 N C 1.744 177.190 175.510 -0.107 0.000 1.031 331 N CA 1.507 54.565 53.050 0.014 0.000 0.852 331 N CB -0.341 38.205 38.487 0.097 0.000 1.018 331 N HN 0.473 nan 8.380 nan 0.000 0.423 332 E N 0.693 120.820 120.200 -0.123 0.000 2.106 332 E HA -0.129 4.222 4.350 0.001 0.000 0.192 332 E C 1.854 178.299 176.600 -0.257 0.000 0.984 332 E CA 0.713 57.026 56.400 -0.145 0.000 0.806 332 E CB -0.014 29.618 29.700 -0.113 0.000 0.750 332 E HN 0.331 nan 8.360 nan 0.000 0.458 333 K N -0.143 120.017 120.400 -0.400 0.000 2.152 333 K HA -0.111 4.210 4.320 0.001 0.000 0.206 333 K C -0.062 175.953 176.600 -0.976 0.000 1.048 333 K CA 0.942 56.800 56.287 -0.715 0.000 0.933 333 K CB 0.152 32.085 32.500 -0.945 0.000 0.721 333 K HN -0.086 nan 8.250 nan 0.000 0.447 334 F N 0.000 119.698 119.950 -0.421 0.000 2.286 334 F HA 0.000 4.528 4.527 0.001 0.000 0.279 334 F CA 0.000 57.707 58.000 -0.489 0.000 1.383 334 F CB 0.000 38.421 39.000 -0.965 0.000 1.145 334 F HN 0.000 nan 8.300 nan 0.000 0.574