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 1du4_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVSQDLFNQF NLFAQYSAAA YcGKNNDAPA GTNITcTGNA cPEVEKADAT DATA SEQUENCE FLYSFEDSGV GDVTGFLALD NTNKLIVLSF RGSRSIENWI GNLNFDLKEI DATA SEQUENCE NDICSGCRGH DGFTSSWRSV ADTLRQKVED AVREHPDYRV VFTGHSLGGA DATA SEQUENCE LATVAGADLR GNGYDIDVFS YGAPRVGNRA FAEFLTVQTG GTLYRITHTN DATA SEQUENCE DIVPRLPPRE FGYSHSSPEY WIKSGTLVPV TRNDIVKIEG IDATGGNNQP DATA SEQUENCE NIPDIPAHLW YFGLIGTcL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.688 176.600 0.146 0.000 1.382 1 E CA 0.000 56.464 56.400 0.107 0.000 0.976 1 E CB 0.000 29.779 29.700 0.132 0.000 0.812 2 V N 1.072 121.078 119.914 0.154 0.000 2.919 2 V HA 0.798 4.918 4.120 0.000 0.000 0.316 2 V C 0.414 176.550 176.094 0.071 0.000 1.077 2 V CA -0.378 62.014 62.300 0.153 0.000 0.977 2 V CB 1.750 33.693 31.823 0.201 0.000 1.039 2 V HN 0.244 nan 8.190 nan 0.000 0.441 3 S N 1.246 116.968 115.700 0.035 0.000 2.600 3 S HA 0.203 4.673 4.470 0.000 0.000 0.265 3 S C 0.884 175.489 174.600 0.008 0.000 1.325 3 S CA 0.541 58.746 58.200 0.008 0.000 1.002 3 S CB 1.174 64.374 63.200 0.001 0.000 0.921 3 S HN 1.000 nan 8.310 nan 0.000 0.554 4 Q N 0.603 120.402 119.800 -0.002 0.000 2.135 4 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 4 Q C 1.477 177.492 176.000 0.024 0.000 0.981 4 Q CA 2.289 58.108 55.803 0.026 0.000 0.856 4 Q CB -0.577 28.154 28.738 -0.011 0.000 0.902 4 Q HN 0.906 nan 8.270 nan 0.000 0.425 5 D N -1.055 119.328 120.400 -0.028 0.000 2.097 5 D HA -0.143 4.497 4.640 0.000 0.000 0.197 5 D C 1.634 177.848 176.300 -0.144 0.000 0.984 5 D CA 0.835 54.795 54.000 -0.065 0.000 0.826 5 D CB -0.161 40.609 40.800 -0.050 0.000 0.973 5 D HN 0.311 nan 8.370 nan 0.000 0.460 6 L N -0.285 120.823 121.223 -0.193 0.000 2.017 6 L HA -0.047 4.293 4.340 0.000 0.000 0.208 6 L C 2.103 178.558 176.870 -0.692 0.000 1.073 6 L CA 1.453 56.013 54.840 -0.465 0.000 0.745 6 L CB -1.013 40.763 42.059 -0.473 0.000 0.894 6 L HN 0.088 nan 8.230 nan 0.000 0.432 7 F N 0.720 120.374 119.950 -0.492 0.000 2.087 7 F HA -0.344 4.183 4.527 0.000 0.000 0.299 7 F C 2.313 177.945 175.800 -0.280 0.000 1.100 7 F CA 2.200 60.019 58.000 -0.303 0.000 1.226 7 F CB -0.461 38.476 39.000 -0.105 0.000 0.983 7 F HN 0.287 nan 8.300 nan 0.000 0.479 8 N N 0.299 118.859 118.700 -0.233 0.000 2.166 8 N HA -0.185 4.555 4.740 0.000 0.000 0.186 8 N C 1.809 177.038 175.510 -0.468 0.000 1.019 8 N CA 1.528 54.387 53.050 -0.317 0.000 0.856 8 N CB -0.596 37.795 38.487 -0.161 0.000 0.993 8 N HN 0.558 nan 8.380 nan 0.000 0.426 9 Q N -0.446 119.106 119.800 -0.413 0.000 2.079 9 Q HA -0.044 4.296 4.340 0.000 0.000 0.200 9 Q C 1.581 177.387 176.000 -0.323 0.000 0.974 9 Q CA 0.884 56.431 55.803 -0.426 0.000 0.840 9 Q CB -0.154 28.508 28.738 -0.127 0.000 0.898 9 Q HN 0.284 nan 8.270 nan 0.000 0.430 10 F N 1.203 120.925 119.950 -0.380 0.000 2.134 10 F HA -0.178 4.349 4.527 0.000 0.000 0.299 10 F C 2.148 177.480 175.800 -0.780 0.000 1.097 10 F CA 1.265 59.110 58.000 -0.258 0.000 1.264 10 F CB -1.137 37.834 39.000 -0.048 0.000 1.001 10 F HN 0.173 nan 8.300 nan 0.000 0.479 11 N N 0.416 118.427 118.700 -1.149 0.000 2.188 11 N HA -0.153 4.587 4.740 0.000 0.000 0.184 11 N C 1.770 176.810 175.510 -0.785 0.000 1.018 11 N CA 0.651 52.879 53.050 -1.371 0.000 0.858 11 N CB -0.247 37.499 38.487 -1.234 0.000 0.989 11 N HN 0.135 nan 8.380 nan 0.000 0.426 12 L N -0.590 120.209 121.223 -0.706 0.000 2.056 12 L HA 0.076 4.416 4.340 0.000 0.000 0.207 12 L C 1.203 177.729 176.870 -0.573 0.000 1.078 12 L CA 1.621 56.052 54.840 -0.682 0.000 0.749 12 L CB -0.703 40.853 42.059 -0.838 0.000 0.901 12 L HN 0.138 nan 8.230 nan 0.000 0.433 13 F N -0.586 119.221 119.950 -0.238 0.000 2.615 13 F HA 0.187 4.714 4.527 0.000 0.000 0.297 13 F C 2.378 178.054 175.800 -0.205 0.000 1.124 13 F CA 0.524 58.473 58.000 -0.086 0.000 1.451 13 F CB -1.312 37.553 39.000 -0.225 0.000 1.103 13 F HN 0.140 nan 8.300 nan 0.000 0.569 14 A N -0.106 122.456 122.820 -0.429 0.000 1.930 14 A HA -0.195 4.125 4.320 0.000 0.000 0.217 14 A C 2.198 179.515 177.584 -0.444 0.000 1.175 14 A CA 1.435 52.935 52.037 -0.895 0.000 0.627 14 A CB -0.577 18.016 19.000 -0.679 0.000 0.815 14 A HN 0.404 nan 8.150 nan 0.000 0.443 15 Q N -1.818 117.776 119.800 -0.344 0.000 2.083 15 Q HA -0.151 4.189 4.340 0.000 0.000 0.198 15 Q C 1.925 177.816 176.000 -0.183 0.000 0.969 15 Q CA 1.468 57.099 55.803 -0.287 0.000 0.838 15 Q CB -0.308 28.210 28.738 -0.367 0.000 0.900 15 Q HN 0.778 nan 8.270 nan 0.000 0.436 16 Y N 0.918 121.174 120.300 -0.073 0.000 2.151 16 Y HA -0.258 4.292 4.550 0.000 0.000 0.284 16 Y C 2.692 178.617 175.900 0.041 0.000 1.166 16 Y CA 1.524 59.669 58.100 0.074 0.000 1.163 16 Y CB -0.319 38.219 38.460 0.130 0.000 0.974 16 Y HN 0.036 nan 8.280 nan 0.000 0.511 17 S N -0.539 115.239 115.700 0.129 0.000 2.382 17 S HA -0.193 4.277 4.470 0.000 0.000 0.228 17 S C 2.299 176.950 174.600 0.086 0.000 1.027 17 S CA 0.945 59.184 58.200 0.065 0.000 0.991 17 S CB -0.609 62.622 63.200 0.052 0.000 0.823 17 S HN 0.517 nan 8.310 nan 0.000 0.469 18 A N 1.517 124.353 122.820 0.027 0.000 1.930 18 A HA 0.218 4.538 4.320 0.000 0.000 0.217 18 A C 2.341 180.020 177.584 0.159 0.000 1.175 18 A CA 1.464 53.553 52.037 0.087 0.000 0.627 18 A CB -0.993 17.948 19.000 -0.100 0.000 0.815 18 A HN 0.494 nan 8.150 nan 0.000 0.443 19 A N 0.112 123.004 122.820 0.121 0.000 1.940 19 A HA 0.092 4.412 4.320 0.000 0.000 0.219 19 A C 2.458 180.214 177.584 0.286 0.000 1.176 19 A CA 2.083 54.217 52.037 0.162 0.000 0.631 19 A CB -0.975 18.113 19.000 0.148 0.000 0.814 19 A HN 1.099 nan 8.150 nan 0.000 0.446 20 A N -1.378 121.628 122.820 0.310 0.000 1.940 20 A HA -0.135 4.185 4.320 0.000 0.000 0.219 20 A C 2.027 179.594 177.584 -0.028 0.000 1.176 20 A CA 1.661 53.774 52.037 0.126 0.000 0.631 20 A CB -0.811 18.067 19.000 -0.204 0.000 0.814 20 A HN 0.606 nan 8.150 nan 0.000 0.446 21 Y N -0.124 120.210 120.300 0.056 0.000 2.224 21 Y HA -0.145 4.405 4.550 0.000 0.000 0.289 21 Y C 1.565 177.479 175.900 0.023 0.000 1.146 21 Y CA 0.151 58.267 58.100 0.027 0.000 1.182 21 Y CB -1.020 37.445 38.460 0.008 0.000 0.983 21 Y HN 0.241 nan 8.280 nan 0.000 0.524 22 c N 1.539 120.237 118.600 0.164 0.000 2.648 22 c HA 0.098 4.668 4.570 0.000 0.000 0.406 22 c C 2.300 176.422 174.090 0.053 0.000 1.406 22 c CA -0.050 56.331 56.329 0.087 0.000 1.610 22 c CB -0.276 42.265 42.510 0.052 0.000 2.451 22 c HN 0.758 nan 8.230 nan 0.000 0.608 23 G N 3.284 112.106 108.800 0.037 0.000 2.503 23 G HA2 -0.306 3.654 3.960 0.000 0.000 0.221 23 G HA3 -0.306 3.654 3.960 0.000 0.000 0.221 23 G C 1.644 176.526 174.900 -0.030 0.000 1.131 23 G CA 1.305 46.409 45.100 0.005 0.000 0.756 23 G HN 0.811 nan 8.290 nan 0.000 0.572 24 K N 1.086 121.468 120.400 -0.029 0.000 2.280 24 K HA -0.039 4.281 4.320 0.000 0.000 0.202 24 K C 1.519 178.055 176.600 -0.105 0.000 1.047 24 K CA 1.355 57.605 56.287 -0.062 0.000 0.942 24 K CB -0.194 32.285 32.500 -0.036 0.000 0.739 24 K HN 0.239 nan 8.250 nan 0.000 0.457 25 N N 0.456 119.132 118.700 -0.039 0.000 2.322 25 N HA 0.029 4.769 4.740 0.000 0.000 0.194 25 N C -0.087 175.382 175.510 -0.069 0.000 1.126 25 N CA 0.441 53.501 53.050 0.016 0.000 0.845 25 N CB 0.178 38.728 38.487 0.106 0.000 0.976 25 N HN 0.484 nan 8.380 nan 0.000 0.475 26 N N 0.380 118.999 118.700 -0.136 0.000 2.254 26 N HA -0.018 4.722 4.740 0.000 0.000 0.190 26 N C -0.439 174.936 175.510 -0.225 0.000 1.107 26 N CA 0.188 53.133 53.050 -0.174 0.000 0.869 26 N CB 0.510 38.923 38.487 -0.123 0.000 0.983 26 N HN 0.150 nan 8.380 nan 0.000 0.487 27 D N 0.291 120.532 120.400 -0.264 0.000 3.216 27 D HA 0.139 4.779 4.640 0.000 0.000 0.348 27 D C -0.889 175.228 176.300 -0.306 0.000 1.407 27 D CA -0.402 53.453 54.000 -0.243 0.000 0.744 27 D CB -0.394 40.324 40.800 -0.138 0.000 1.264 27 D HN -0.004 nan 8.370 nan 0.000 0.543 28 A N 1.125 123.620 122.820 -0.541 0.000 2.295 28 A HA 0.737 5.057 4.320 0.000 0.000 0.318 28 A C -2.517 174.780 177.584 -0.477 0.000 1.134 28 A CA -1.284 50.380 52.037 -0.623 0.000 0.827 28 A CB 0.496 18.749 19.000 -1.245 0.000 1.136 28 A HN 0.158 nan 8.150 nan 0.000 0.493 29 P HA 0.352 nan 4.420 nan 0.000 0.271 29 P C -0.083 177.193 177.300 -0.041 0.000 1.216 29 P CA 0.014 63.046 63.100 -0.114 0.000 0.776 29 P CB 0.685 32.352 31.700 -0.055 0.000 0.881 30 A N 2.469 125.315 122.820 0.044 0.000 2.520 30 A HA 0.412 4.732 4.320 0.000 0.000 0.235 30 A C 1.574 179.236 177.584 0.132 0.000 1.065 30 A CA 0.928 53.049 52.037 0.140 0.000 0.764 30 A CB -1.251 17.834 19.000 0.142 0.000 1.002 30 A HN 0.878 nan 8.150 nan 0.000 0.502 31 G N 1.021 109.921 108.800 0.166 0.000 2.317 31 G HA2 -0.229 3.732 3.960 0.000 0.000 0.227 31 G HA3 -0.229 3.732 3.960 0.000 0.000 0.227 31 G C 0.733 175.707 174.900 0.124 0.000 1.042 31 G CA 0.558 45.731 45.100 0.120 0.000 0.623 31 G HN 1.225 nan 8.290 nan 0.000 0.509 32 T N 2.752 117.408 114.554 0.169 0.000 2.855 32 T HA 0.343 4.693 4.350 0.000 0.000 0.322 32 T C 0.569 175.390 174.700 0.201 0.000 1.088 32 T CA 0.395 62.606 62.100 0.186 0.000 1.104 32 T CB 0.225 69.197 68.868 0.174 0.000 0.996 32 T HN 0.464 nan 8.240 nan 0.000 0.549 33 N N 1.927 120.687 118.700 0.100 0.000 2.499 33 N HA 0.242 4.982 4.740 0.000 0.000 0.281 33 N C -0.414 175.050 175.510 -0.077 0.000 1.098 33 N CA -0.383 52.650 53.050 -0.029 0.000 0.979 33 N CB 1.206 39.669 38.487 -0.040 0.000 1.121 33 N HN 0.468 nan 8.380 nan 0.000 0.466 34 I N 2.038 122.385 120.570 -0.370 0.000 2.421 34 I HA 0.009 4.179 4.170 0.000 0.000 0.291 34 I C 0.864 176.822 176.117 -0.265 0.000 1.089 34 I CA 0.066 61.054 61.300 -0.519 0.000 1.354 34 I CB -0.003 37.483 38.000 -0.857 0.000 1.413 34 I HN 0.509 nan 8.210 nan 0.000 0.513 35 T N 2.392 116.862 114.554 -0.140 0.000 2.924 35 T HA 0.657 5.007 4.350 0.000 0.000 0.291 35 T C -0.636 174.007 174.700 -0.094 0.000 1.045 35 T CA -0.754 61.280 62.100 -0.111 0.000 1.015 35 T CB 1.744 70.574 68.868 -0.064 0.000 1.103 35 T HN 0.505 nan 8.240 nan 0.000 0.496 36 c N 2.458 121.004 118.600 -0.091 0.000 2.441 36 c HA 0.758 5.328 4.570 0.000 0.000 0.318 36 c C 0.980 175.039 174.090 -0.052 0.000 1.222 36 c CA -0.830 55.459 56.329 -0.067 0.000 1.474 36 c CB 0.958 43.421 42.510 -0.080 0.000 2.125 36 c HN 1.164 nan 8.230 nan 0.000 0.479 37 T N -0.633 113.902 114.554 -0.032 0.000 2.813 37 T HA 0.496 4.846 4.350 0.000 0.000 0.297 37 T C 1.219 175.901 174.700 -0.030 0.000 1.036 37 T CA 0.626 62.710 62.100 -0.026 0.000 1.044 37 T CB 0.645 69.505 68.868 -0.014 0.000 0.993 37 T HN 2.107 nan 8.240 nan 0.000 0.535 38 G N 1.299 110.084 108.800 -0.025 0.000 2.153 38 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 38 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 38 G C 0.320 175.200 174.900 -0.033 0.000 0.994 38 G CA 0.140 45.227 45.100 -0.023 0.000 0.698 38 G HN 1.211 nan 8.290 nan 0.000 0.521 39 N N -2.482 116.192 118.700 -0.044 0.000 2.740 39 N HA -0.174 4.566 4.740 0.000 0.000 0.248 39 N C 1.131 176.595 175.510 -0.076 0.000 1.062 39 N CA 1.927 54.943 53.050 -0.056 0.000 0.704 39 N CB -1.359 37.104 38.487 -0.040 0.000 0.968 39 N HN 1.617 nan 8.380 nan 0.000 0.547 40 A N -1.041 121.726 122.820 -0.089 0.000 2.348 40 A HA 0.385 4.705 4.320 0.000 0.000 0.224 40 A C 1.113 178.606 177.584 -0.152 0.000 1.227 40 A CA 0.716 52.683 52.037 -0.117 0.000 0.885 40 A CB 0.067 19.008 19.000 -0.098 0.000 0.933 40 A HN 0.995 nan 8.150 nan 0.000 0.506 41 c N -3.232 115.272 118.600 -0.159 0.000 3.235 41 c HA 0.462 5.033 4.570 0.000 0.000 0.198 41 c C -1.753 172.203 174.090 -0.223 0.000 1.527 41 c CA -1.173 55.027 56.329 -0.215 0.000 1.167 41 c CB 0.227 42.600 42.510 -0.228 0.000 1.938 41 c HN 0.221 nan 8.230 nan 0.000 0.593 42 P HA -0.091 nan 4.420 nan 0.000 0.218 42 P C 1.447 178.629 177.300 -0.197 0.000 1.149 42 P CA 1.792 64.790 63.100 -0.169 0.000 0.817 42 P CB 0.268 31.890 31.700 -0.130 0.000 0.785 43 E N -0.294 119.760 120.200 -0.243 0.000 2.274 43 E HA -0.038 4.312 4.350 0.000 0.000 0.194 43 E C 2.120 178.529 176.600 -0.319 0.000 0.996 43 E CA 0.561 56.802 56.400 -0.266 0.000 0.840 43 E CB -0.702 28.818 29.700 -0.300 0.000 0.772 43 E HN 0.158 nan 8.360 nan 0.000 0.491 44 V N 1.567 121.237 119.914 -0.405 0.000 2.323 44 V HA -0.195 3.925 4.120 0.000 0.000 0.244 44 V C 2.160 178.069 176.094 -0.308 0.000 1.041 44 V CA 1.571 63.573 62.300 -0.497 0.000 1.025 44 V CB -0.360 31.064 31.823 -0.666 0.000 0.656 44 V HN 0.212 nan 8.190 nan 0.000 0.451 45 E N 0.095 120.145 120.200 -0.249 0.000 2.106 45 E HA -0.274 4.076 4.350 0.000 0.000 0.192 45 E C 2.202 178.717 176.600 -0.143 0.000 0.984 45 E CA 1.248 57.540 56.400 -0.179 0.000 0.806 45 E CB -0.122 29.487 29.700 -0.152 0.000 0.750 45 E HN 0.487 nan 8.360 nan 0.000 0.458 46 K N 0.989 121.302 120.400 -0.145 0.000 2.209 46 K HA -0.061 4.259 4.320 0.000 0.000 0.204 46 K C 0.674 177.209 176.600 -0.108 0.000 1.048 46 K CA 0.770 56.987 56.287 -0.118 0.000 0.940 46 K CB 0.069 32.497 32.500 -0.121 0.000 0.729 46 K HN 0.035 nan 8.250 nan 0.000 0.451 47 A N 0.773 123.518 122.820 -0.125 0.000 2.259 47 A HA 0.100 4.420 4.320 0.000 0.000 0.278 47 A C -0.411 177.125 177.584 -0.079 0.000 1.107 47 A CA -0.356 51.622 52.037 -0.099 0.000 0.828 47 A CB 0.422 19.362 19.000 -0.101 0.000 1.111 47 A HN 0.279 nan 8.150 nan 0.000 0.498 48 D N 0.627 120.994 120.400 -0.055 0.000 2.688 48 D HA 0.406 5.046 4.640 0.000 0.000 0.228 48 D C -0.045 176.232 176.300 -0.038 0.000 1.116 48 D CA 0.367 54.345 54.000 -0.037 0.000 1.023 48 D CB -0.552 40.241 40.800 -0.011 0.000 1.100 48 D HN 0.619 nan 8.370 nan 0.000 0.487 49 A N 2.015 124.791 122.820 -0.072 0.000 2.260 49 A HA 0.562 4.882 4.320 0.000 0.000 0.312 49 A C 0.407 177.892 177.584 -0.165 0.000 1.321 49 A CA -0.559 51.428 52.037 -0.084 0.000 0.928 49 A CB 0.243 19.194 19.000 -0.082 0.000 1.158 49 A HN 0.367 nan 8.150 nan 0.000 0.542 50 T N -0.678 113.799 114.554 -0.127 0.000 2.924 50 T HA 0.705 5.055 4.350 0.000 0.000 0.291 50 T C -0.406 174.200 174.700 -0.157 0.000 1.045 50 T CA -0.616 61.404 62.100 -0.134 0.000 1.015 50 T CB 0.774 69.641 68.868 -0.001 0.000 1.103 50 T HN 0.199 nan 8.240 nan 0.000 0.496 51 F N 1.218 121.163 119.950 -0.009 0.000 2.495 51 F HA 0.371 4.898 4.527 0.000 0.000 0.365 51 F C 1.226 177.076 175.800 0.084 0.000 1.090 51 F CA -0.701 57.311 58.000 0.020 0.000 1.235 51 F CB 0.479 39.461 39.000 -0.029 0.000 1.119 51 F HN 0.461 nan 8.300 nan 0.000 0.562 52 L N 2.332 123.753 121.223 0.330 0.000 2.433 52 L HA 0.144 4.484 4.340 0.000 0.000 0.200 52 L C -0.865 176.227 176.870 0.371 0.000 1.059 52 L CA 0.147 55.156 54.840 0.282 0.000 0.835 52 L CB 0.346 42.542 42.059 0.229 0.000 1.076 52 L HN 0.518 nan 8.230 nan 0.000 0.481 53 Y N -0.591 119.871 120.300 0.270 0.000 2.441 53 Y HA 0.486 5.036 4.550 0.000 0.000 0.334 53 Y C -0.903 175.218 175.900 0.368 0.000 1.061 53 Y CA -1.202 57.053 58.100 0.259 0.000 1.032 53 Y CB 1.979 40.565 38.460 0.211 0.000 1.266 53 Y HN -0.278 nan 8.280 nan 0.000 0.441 54 S N 6.172 121.661 115.700 -0.351 0.000 2.503 54 S HA 0.895 5.365 4.470 0.000 0.000 0.301 54 S C -1.563 172.747 174.600 -0.484 0.000 1.087 54 S CA -0.400 57.590 58.200 -0.348 0.000 1.042 54 S CB 0.412 63.368 63.200 -0.406 0.000 1.043 54 S HN 0.557 nan 8.310 nan 0.000 0.489 55 F N 1.139 120.855 119.950 -0.390 0.000 2.654 55 F HA 0.767 5.294 4.527 0.000 0.000 0.308 55 F C -0.916 174.814 175.800 -0.116 0.000 1.108 55 F CA -0.865 56.958 58.000 -0.294 0.000 0.957 55 F CB 1.307 40.145 39.000 -0.270 0.000 1.309 55 F HN 0.525 nan 8.300 nan 0.000 0.446 56 E N 1.489 121.761 120.200 0.120 0.000 2.321 56 E HA 0.266 4.616 4.350 0.000 0.000 0.278 56 E C -1.500 175.168 176.600 0.112 0.000 0.902 56 E CA -0.671 55.770 56.400 0.068 0.000 0.758 56 E CB 1.862 31.558 29.700 -0.007 0.000 1.213 56 E HN 0.751 nan 8.360 nan 0.000 0.426 57 D N 1.346 121.814 120.400 0.113 0.000 2.697 57 D HA -0.176 4.464 4.640 0.000 0.000 0.235 57 D C -0.697 175.673 176.300 0.116 0.000 1.167 57 D CA 1.407 55.471 54.000 0.106 0.000 0.656 57 D CB -1.176 39.669 40.800 0.075 0.000 1.025 57 D HN 0.365 nan 8.370 nan 0.000 0.419 58 S N -1.109 114.684 115.700 0.154 0.000 2.654 58 S HA 0.677 5.147 4.470 0.000 0.000 0.283 58 S C 1.160 175.819 174.600 0.097 0.000 1.180 58 S CA 0.713 58.989 58.200 0.126 0.000 1.021 58 S CB 1.788 65.079 63.200 0.151 0.000 1.018 58 S HN 0.884 nan 8.310 nan 0.000 0.532 59 G N 2.104 110.938 108.800 0.056 0.000 2.581 59 G HA2 -0.246 3.714 3.960 0.000 0.000 0.291 59 G HA3 -0.246 3.714 3.960 0.000 0.000 0.291 59 G C 0.796 175.731 174.900 0.058 0.000 1.277 59 G CA 0.191 45.314 45.100 0.039 0.000 0.959 59 G HN 1.195 nan 8.290 nan 0.000 0.554 60 V N 0.960 120.911 119.914 0.061 0.000 2.446 60 V HA 0.231 4.351 4.120 0.000 0.000 0.244 60 V C 2.742 178.897 176.094 0.102 0.000 1.039 60 V CA 2.673 65.015 62.300 0.071 0.000 1.045 60 V CB -0.327 31.532 31.823 0.061 0.000 0.681 60 V HN 1.456 nan 8.190 nan 0.000 0.459 61 G N -0.709 108.171 108.800 0.134 0.000 3.518 61 G HA2 0.160 4.120 3.960 0.000 0.000 0.273 61 G HA3 0.160 4.120 3.960 0.000 0.000 0.273 61 G C -0.159 174.833 174.900 0.153 0.000 1.199 61 G CA -0.012 45.186 45.100 0.164 0.000 0.899 61 G HN 0.505 nan 8.290 nan 0.000 0.533 62 D N -0.334 120.146 120.400 0.132 0.000 2.697 62 D HA -0.159 4.482 4.640 0.000 0.000 0.238 62 D C 0.623 177.014 176.300 0.152 0.000 1.152 62 D CA 0.472 54.547 54.000 0.126 0.000 0.666 62 D CB -1.711 39.152 40.800 0.105 0.000 1.037 62 D HN 0.226 nan 8.370 nan 0.000 0.423 63 V N 0.597 120.632 119.914 0.202 0.000 2.450 63 V HA 0.190 4.310 4.120 0.000 0.000 0.281 63 V C 1.154 177.482 176.094 0.389 0.000 1.019 63 V CA 0.619 63.103 62.300 0.306 0.000 1.062 63 V CB 1.020 33.058 31.823 0.358 0.000 0.979 63 V HN 0.240 nan 8.190 nan 0.000 0.477 64 T N 3.583 118.296 114.554 0.265 0.000 2.907 64 T HA 0.868 5.218 4.350 0.000 0.000 0.292 64 T C 0.331 174.852 174.700 -0.299 0.000 1.043 64 T CA 0.210 62.318 62.100 0.012 0.000 1.003 64 T CB 1.976 70.823 68.868 -0.035 0.000 1.084 64 T HN 1.205 nan 8.240 nan 0.000 0.483 65 G N 1.269 109.584 108.800 -0.809 0.000 2.332 65 G HA2 0.423 4.383 3.960 0.000 0.000 0.265 65 G HA3 0.423 4.383 3.960 0.000 0.000 0.265 65 G C -2.116 172.076 174.900 -1.180 0.000 1.329 65 G CA -0.389 44.195 45.100 -0.860 0.000 0.949 65 G HN 1.026 nan 8.290 nan 0.000 0.476 66 F N -1.937 117.530 119.950 -0.805 0.000 2.711 66 F HA 0.873 5.400 4.527 0.000 0.000 0.313 66 F C -1.451 174.329 175.800 -0.033 0.000 1.141 66 F CA -1.524 56.266 58.000 -0.351 0.000 0.941 66 F CB 1.766 40.797 39.000 0.052 0.000 1.349 66 F HN 0.782 nan 8.300 nan 0.000 0.464 67 L N 2.471 123.934 121.223 0.399 0.000 2.319 67 L HA 0.927 5.267 4.340 0.000 0.000 0.281 67 L C -0.885 176.198 176.870 0.357 0.000 1.005 67 L CA -0.576 54.436 54.840 0.286 0.000 0.828 67 L CB 0.931 43.176 42.059 0.310 0.000 1.227 67 L HN 1.070 nan 8.230 nan 0.000 0.415 68 A N 4.540 127.522 122.820 0.270 0.000 2.356 68 A HA 0.787 5.107 4.320 0.000 0.000 0.323 68 A C -1.538 176.096 177.584 0.083 0.000 1.119 68 A CA -0.629 51.514 52.037 0.177 0.000 0.790 68 A CB 1.386 20.544 19.000 0.264 0.000 1.273 68 A HN 0.721 nan 8.150 nan 0.000 0.452 69 L N 1.267 122.518 121.223 0.046 0.000 2.296 69 L HA 0.610 4.950 4.340 0.000 0.000 0.286 69 L C -1.091 175.791 176.870 0.020 0.000 1.023 69 L CA -0.069 54.783 54.840 0.019 0.000 0.812 69 L CB 1.492 43.548 42.059 -0.005 0.000 1.223 69 L HN 0.657 nan 8.230 nan 0.000 0.421 70 D N 3.232 123.637 120.400 0.008 0.000 2.446 70 D HA 0.251 4.891 4.640 0.000 0.000 0.251 70 D C 0.297 176.533 176.300 -0.108 0.000 1.137 70 D CA -0.224 53.766 54.000 -0.016 0.000 0.890 70 D CB 0.705 41.527 40.800 0.037 0.000 1.071 70 D HN 0.501 nan 8.370 nan 0.000 0.528 71 N N 1.516 120.202 118.700 -0.024 0.000 2.188 71 N HA -0.115 4.625 4.740 0.000 0.000 0.184 71 N C 1.330 176.778 175.510 -0.104 0.000 1.018 71 N CA 1.090 54.141 53.050 0.001 0.000 0.858 71 N CB 0.063 38.618 38.487 0.113 0.000 0.989 71 N HN 0.421 nan 8.380 nan 0.000 0.426 72 T N 1.660 116.164 114.554 -0.084 0.000 2.708 72 T HA -0.034 4.316 4.350 0.000 0.000 0.266 72 T C 1.371 175.994 174.700 -0.128 0.000 1.037 72 T CA 0.979 63.026 62.100 -0.088 0.000 1.146 72 T CB -0.086 68.738 68.868 -0.073 0.000 0.865 72 T HN 0.290 nan 8.240 nan 0.000 0.435 73 N N 0.737 119.345 118.700 -0.153 0.000 2.336 73 N HA 0.080 4.820 4.740 0.000 0.000 0.189 73 N C -0.248 175.114 175.510 -0.246 0.000 1.113 73 N CA 0.152 53.108 53.050 -0.156 0.000 0.858 73 N CB 0.187 38.608 38.487 -0.110 0.000 0.970 73 N HN 0.437 nan 8.380 nan 0.000 0.471 74 K N 0.711 120.824 120.400 -0.479 0.000 3.393 74 K HA -0.156 4.164 4.320 0.000 0.000 0.272 74 K C -0.926 175.260 176.600 -0.689 0.000 1.004 74 K CA 0.523 56.181 56.287 -1.049 0.000 0.764 74 K CB -1.577 30.512 32.500 -0.685 0.000 1.373 74 K HN 0.254 nan 8.250 nan 0.000 0.458 75 L N 0.695 121.662 121.223 -0.427 0.000 2.354 75 L HA 0.644 4.984 4.340 0.000 0.000 0.264 75 L C 0.091 176.982 176.870 0.035 0.000 1.008 75 L CA -1.226 53.562 54.840 -0.087 0.000 0.819 75 L CB 1.861 43.910 42.059 -0.016 0.000 1.339 75 L HN 0.057 nan 8.230 nan 0.000 0.420 76 I N 2.231 122.854 120.570 0.088 0.000 2.382 76 I HA 0.349 4.519 4.170 0.000 0.000 0.285 76 I C -0.779 175.368 176.117 0.049 0.000 1.007 76 I CA -0.614 60.739 61.300 0.088 0.000 1.142 76 I CB 1.901 39.974 38.000 0.123 0.000 1.289 76 I HN 0.149 nan 8.210 nan 0.000 0.453 77 V N 7.082 126.974 119.914 -0.037 0.000 2.357 77 V HA 0.306 4.426 4.120 0.000 0.000 0.284 77 V C -0.278 175.744 176.094 -0.120 0.000 1.018 77 V CA -0.647 61.563 62.300 -0.149 0.000 0.841 77 V CB 1.685 33.177 31.823 -0.552 0.000 0.991 77 V HN 0.422 nan 8.190 nan 0.000 0.437 78 L N 5.031 126.213 121.223 -0.068 0.000 2.270 78 L HA 0.544 4.884 4.340 0.000 0.000 0.286 78 L C 0.282 176.888 176.870 -0.440 0.000 1.059 78 L CA 0.651 55.312 54.840 -0.299 0.000 0.839 78 L CB 1.189 42.925 42.059 -0.537 0.000 1.221 78 L HN 0.626 nan 8.230 nan 0.000 0.431 79 S N 5.112 120.420 115.700 -0.652 0.000 2.438 79 S HA 0.597 5.067 4.470 0.000 0.000 0.316 79 S C -0.654 173.555 174.600 -0.652 0.000 1.084 79 S CA -0.430 57.387 58.200 -0.638 0.000 1.107 79 S CB 0.022 62.654 63.200 -0.946 0.000 0.981 79 S HN 0.389 nan 8.310 nan 0.000 0.466 80 F N 3.833 123.634 119.950 -0.249 0.000 2.404 80 F HA 0.523 5.050 4.527 0.000 0.000 0.339 80 F C 0.946 176.593 175.800 -0.255 0.000 1.105 80 F CA -0.807 57.085 58.000 -0.180 0.000 1.087 80 F CB 0.871 39.819 39.000 -0.088 0.000 1.143 80 F HN 0.341 nan 8.300 nan 0.000 0.491 81 R N 1.460 121.894 120.500 -0.111 0.000 2.500 81 R HA 0.544 4.884 4.340 0.000 0.000 0.277 81 R C 0.286 176.391 176.300 -0.325 0.000 1.026 81 R CA -0.190 55.688 56.100 -0.369 0.000 1.058 81 R CB 1.238 31.284 30.300 -0.424 0.000 1.078 81 R HN 0.861 nan 8.270 nan 0.000 0.509 82 G N 0.518 109.018 108.800 -0.500 0.000 2.504 82 G HA2 0.018 3.978 3.960 0.000 0.000 0.257 82 G HA3 0.018 3.978 3.960 0.000 0.000 0.257 82 G C -0.611 174.183 174.900 -0.176 0.000 1.451 82 G CA -0.421 44.533 45.100 -0.243 0.000 1.059 82 G HN 0.557 nan 8.290 nan 0.000 0.550 83 S N -1.081 114.510 115.700 -0.183 0.000 2.565 83 S HA 0.194 4.664 4.470 0.000 0.000 0.276 83 S C 1.646 176.336 174.600 0.150 0.000 1.326 83 S CA -0.464 57.681 58.200 -0.091 0.000 1.045 83 S CB 1.158 64.214 63.200 -0.240 0.000 0.918 83 S HN 0.459 nan 8.310 nan 0.000 0.505 84 R N 2.261 122.844 120.500 0.138 0.000 2.120 84 R HA -0.006 4.334 4.340 0.000 0.000 0.234 84 R C 0.720 177.119 176.300 0.165 0.000 1.123 84 R CA 1.069 57.271 56.100 0.170 0.000 0.975 84 R CB -0.955 29.418 30.300 0.121 0.000 0.866 84 R HN 0.590 nan 8.270 nan 0.000 0.446 85 S N 0.921 116.721 115.700 0.167 0.000 2.406 85 S HA 0.265 4.735 4.470 0.000 0.000 0.224 85 S C 1.419 176.159 174.600 0.234 0.000 1.426 85 S CA -0.752 57.552 58.200 0.174 0.000 1.179 85 S CB -0.047 63.245 63.200 0.154 0.000 1.042 85 S HN 0.053 nan 8.310 nan 0.000 0.479 86 I N 3.744 124.460 120.570 0.243 0.000 2.091 86 I HA -0.230 3.940 4.170 0.000 0.000 0.239 86 I C 2.645 178.977 176.117 0.359 0.000 1.061 86 I CA 2.214 63.712 61.300 0.330 0.000 1.317 86 I CB -1.427 36.778 38.000 0.342 0.000 1.031 86 I HN 0.822 nan 8.210 nan 0.000 0.401 87 E N 1.027 121.376 120.200 0.248 0.000 2.130 87 E HA -0.262 4.088 4.350 0.000 0.000 0.196 87 E C 1.942 178.646 176.600 0.173 0.000 0.998 87 E CA 1.895 58.408 56.400 0.188 0.000 0.806 87 E CB -0.596 29.189 29.700 0.141 0.000 0.738 87 E HN 0.509 nan 8.360 nan 0.000 0.459 88 N N -0.651 118.166 118.700 0.194 0.000 2.216 88 N HA -0.124 4.616 4.740 0.000 0.000 0.183 88 N C 1.443 177.068 175.510 0.191 0.000 1.017 88 N CA 1.186 54.333 53.050 0.161 0.000 0.861 88 N CB -0.180 38.398 38.487 0.151 0.000 0.986 88 N HN 0.401 nan 8.380 nan 0.000 0.428 89 W N 2.038 123.385 121.300 0.078 0.000 2.436 89 W HA 0.066 4.726 4.660 0.000 0.000 0.284 89 W C 1.752 178.318 176.519 0.079 0.000 1.225 89 W CA 0.692 58.089 57.345 0.088 0.000 1.271 89 W CB -0.209 29.320 29.460 0.115 0.000 1.114 89 W HN -0.059 nan 8.180 nan 0.000 0.559 90 I N 0.620 121.222 120.570 0.054 0.000 2.202 90 I HA -0.158 4.012 4.170 0.000 0.000 0.242 90 I C 2.587 178.595 176.117 -0.182 0.000 1.091 90 I CA 1.605 62.781 61.300 -0.207 0.000 1.368 90 I CB -1.334 36.658 38.000 -0.012 0.000 1.058 90 I HN 0.167 nan 8.210 nan 0.000 0.410 91 G N 0.662 109.422 108.800 -0.067 0.000 2.509 91 G HA2 -0.166 3.795 3.960 0.000 0.000 0.218 91 G HA3 -0.166 3.795 3.960 0.000 0.000 0.218 91 G C 1.129 175.962 174.900 -0.112 0.000 1.124 91 G CA 0.520 45.583 45.100 -0.061 0.000 0.776 91 G HN 0.316 nan 8.290 nan 0.000 0.547 92 N N -0.425 118.189 118.700 -0.143 0.000 2.200 92 N HA 0.147 4.887 4.740 0.000 0.000 0.224 92 N C -0.097 175.244 175.510 -0.283 0.000 1.179 92 N CA -0.425 52.520 53.050 -0.174 0.000 0.877 92 N CB 0.834 39.274 38.487 -0.078 0.000 1.072 92 N HN 0.215 nan 8.380 nan 0.000 0.519 93 L N 1.959 122.940 121.223 -0.404 0.000 2.462 93 L HA 0.138 4.478 4.340 0.000 0.000 0.272 93 L C 0.521 177.049 176.870 -0.570 0.000 1.166 93 L CA 0.058 54.624 54.840 -0.456 0.000 0.880 93 L CB 0.213 41.961 42.059 -0.518 0.000 1.142 93 L HN 0.112 nan 8.230 nan 0.000 0.473 94 N N 3.872 122.336 118.700 -0.394 0.000 2.518 94 N HA 0.080 4.820 4.740 0.000 0.000 0.283 94 N C -0.463 174.858 175.510 -0.315 0.000 1.119 94 N CA -0.344 52.413 53.050 -0.488 0.000 0.983 94 N CB 0.747 39.060 38.487 -0.291 0.000 1.139 94 N HN 0.513 nan 8.380 nan 0.000 0.465 95 F N 0.790 120.587 119.950 -0.256 0.000 2.730 95 F HA 0.293 4.820 4.527 0.000 0.000 0.295 95 F C 0.069 175.838 175.800 -0.052 0.000 1.143 95 F CA -0.934 56.941 58.000 -0.209 0.000 1.367 95 F CB -0.527 38.190 39.000 -0.472 0.000 0.970 95 F HN 0.229 nan 8.300 nan 0.000 0.514 96 D N 1.434 121.798 120.400 -0.059 0.000 2.390 96 D HA 0.223 4.863 4.640 0.000 0.000 0.249 96 D C 0.434 176.686 176.300 -0.081 0.000 1.144 96 D CA 0.323 54.287 54.000 -0.060 0.000 0.880 96 D CB 1.492 42.215 40.800 -0.128 0.000 1.182 96 D HN 0.110 nan 8.370 nan 0.000 0.451 97 L N 2.089 123.307 121.223 -0.009 0.000 2.387 97 L HA 0.517 4.857 4.340 0.000 0.000 0.266 97 L C 0.427 177.247 176.870 -0.082 0.000 1.059 97 L CA -0.644 54.159 54.840 -0.061 0.000 0.801 97 L CB 0.926 42.918 42.059 -0.112 0.000 1.223 97 L HN 0.400 nan 8.230 nan 0.000 0.456 98 K N 0.046 120.391 120.400 -0.093 0.000 2.569 98 K HA 0.328 4.648 4.320 0.000 0.000 0.259 98 K C -1.270 175.268 176.600 -0.105 0.000 0.932 98 K CA -0.981 55.254 56.287 -0.086 0.000 0.833 98 K CB 1.692 34.146 32.500 -0.076 0.000 1.340 98 K HN 0.462 nan 8.250 nan 0.000 0.429 99 E N 3.390 123.531 120.200 -0.098 0.000 2.452 99 E HA 0.051 4.401 4.350 0.000 0.000 0.261 99 E C 0.032 176.553 176.600 -0.132 0.000 0.987 99 E CA 0.055 56.385 56.400 -0.117 0.000 0.926 99 E CB 0.178 29.823 29.700 -0.092 0.000 0.934 99 E HN 0.643 nan 8.360 nan 0.000 0.452 100 I N -0.000 120.457 120.570 -0.188 0.000 2.944 100 I HA 0.331 4.501 4.170 0.000 0.000 0.334 100 I C 0.481 176.467 176.117 -0.218 0.000 1.420 100 I CA -0.764 60.409 61.300 -0.211 0.000 0.856 100 I CB 0.263 38.074 38.000 -0.315 0.000 2.091 100 I HN 0.408 nan 8.210 nan 0.000 0.571 101 N N 3.202 121.807 118.700 -0.158 0.000 2.091 101 N HA -0.247 4.493 4.740 0.000 0.000 0.193 101 N C 1.269 176.702 175.510 -0.129 0.000 1.021 101 N CA 2.407 55.375 53.050 -0.137 0.000 0.862 101 N CB -0.011 38.420 38.487 -0.093 0.000 1.018 101 N HN 0.701 nan 8.380 nan 0.000 0.429 102 D N 1.060 121.400 120.400 -0.101 0.000 2.230 102 D HA -0.236 4.404 4.640 0.000 0.000 0.189 102 D C 2.099 178.340 176.300 -0.098 0.000 1.006 102 D CA 1.319 55.277 54.000 -0.070 0.000 0.853 102 D CB -0.965 39.812 40.800 -0.039 0.000 0.959 102 D HN 0.360 nan 8.370 nan 0.000 0.449 103 I N 0.612 121.090 120.570 -0.154 0.000 2.142 103 I HA -0.158 4.012 4.170 0.000 0.000 0.240 103 I C 1.231 177.075 176.117 -0.455 0.000 1.078 103 I CA 1.258 62.423 61.300 -0.224 0.000 1.343 103 I CB -0.058 37.795 38.000 -0.245 0.000 1.046 103 I HN 0.318 nan 8.210 nan 0.000 0.405 104 C N -2.782 116.226 119.300 -0.487 0.000 3.311 104 C HA 0.531 4.991 4.460 0.000 0.000 0.325 104 C C -0.012 174.821 174.990 -0.262 0.000 1.352 104 C CA -1.355 57.368 59.018 -0.491 0.000 1.308 104 C CB 1.100 28.314 27.740 -0.877 0.000 1.619 104 C HN 0.193 nan 8.230 nan 0.000 0.469 105 S N 0.087 115.693 115.700 -0.157 0.000 2.474 105 S HA 0.490 4.960 4.470 0.000 0.000 0.276 105 S C 1.243 175.798 174.600 -0.075 0.000 1.227 105 S CA 1.321 59.466 58.200 -0.093 0.000 1.050 105 S CB -0.314 62.857 63.200 -0.047 0.000 0.939 105 S HN 2.870 nan 8.310 nan 0.000 0.490 106 G N 3.413 112.166 108.800 -0.078 0.000 2.176 106 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 106 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 106 G C 0.302 175.158 174.900 -0.074 0.000 0.979 106 G CA 0.025 45.089 45.100 -0.060 0.000 0.641 106 G HN 0.884 nan 8.290 nan 0.000 0.530 107 C N 1.477 120.702 119.300 -0.124 0.000 2.452 107 C HA 0.770 5.230 4.460 0.000 0.000 0.379 107 C C 0.821 175.683 174.990 -0.213 0.000 1.275 107 C CA -0.608 58.312 59.018 -0.163 0.000 2.056 107 C CB 0.423 27.988 27.740 -0.291 0.000 2.506 107 C HN 0.524 nan 8.230 nan 0.000 0.560 108 R N 1.621 122.007 120.500 -0.190 0.000 2.686 108 R HA 0.716 5.056 4.340 0.000 0.000 0.286 108 R C -0.266 175.909 176.300 -0.208 0.000 0.969 108 R CA -0.332 55.651 56.100 -0.196 0.000 0.898 108 R CB 1.930 32.141 30.300 -0.149 0.000 1.183 108 R HN 0.881 nan 8.270 nan 0.000 0.456 109 G N 0.391 109.082 108.800 -0.183 0.000 2.519 109 G HA2 0.168 4.128 3.960 0.000 0.000 0.307 109 G HA3 0.168 4.128 3.960 0.000 0.000 0.307 109 G C -1.080 173.870 174.900 0.083 0.000 1.266 109 G CA -0.506 44.577 45.100 -0.029 0.000 0.970 109 G HN 0.621 nan 8.290 nan 0.000 0.481 110 H N 1.401 120.567 119.070 0.159 0.000 3.094 110 H HA -0.053 4.503 4.556 0.000 0.000 0.320 110 H C 0.844 176.154 175.328 -0.030 0.000 1.000 110 H CA 0.553 56.653 56.048 0.086 0.000 1.413 110 H CB 1.032 30.745 29.762 -0.082 0.000 1.405 110 H HN 0.617 nan 8.280 nan 0.000 0.586 111 D N 3.835 124.007 120.400 -0.380 0.000 2.103 111 D HA -0.145 4.495 4.640 0.000 0.000 0.190 111 D C 2.063 178.284 176.300 -0.132 0.000 0.997 111 D CA 1.868 55.726 54.000 -0.237 0.000 0.833 111 D CB -0.471 40.180 40.800 -0.249 0.000 0.961 111 D HN 0.872 nan 8.370 nan 0.000 0.447 112 G N -0.449 108.209 108.800 -0.238 0.000 2.421 112 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 112 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 112 G C 1.574 176.680 174.900 0.344 0.000 1.171 112 G CA 0.745 45.897 45.100 0.085 0.000 0.775 112 G HN 0.217 nan 8.290 nan 0.000 0.543 113 F N 1.125 121.406 119.950 0.552 0.000 2.102 113 F HA -0.008 4.519 4.527 0.000 0.000 0.298 113 F C 3.023 178.986 175.800 0.272 0.000 1.105 113 F CA 1.215 59.421 58.000 0.343 0.000 1.239 113 F CB -1.433 37.734 39.000 0.278 0.000 0.991 113 F HN 0.047 nan 8.300 nan 0.000 0.474 114 T N -0.564 114.243 114.554 0.423 0.000 2.746 114 T HA -0.128 4.222 4.350 0.000 0.000 0.267 114 T C 2.225 177.065 174.700 0.234 0.000 1.039 114 T CA 1.753 64.031 62.100 0.297 0.000 1.142 114 T CB -0.282 68.693 68.868 0.178 0.000 0.866 114 T HN 0.200 nan 8.240 nan 0.000 0.444 115 S N 0.628 116.429 115.700 0.169 0.000 2.387 115 S HA -0.034 4.436 4.470 0.000 0.000 0.226 115 S C 2.305 176.978 174.600 0.123 0.000 1.026 115 S CA 0.849 59.112 58.200 0.105 0.000 0.972 115 S CB -0.375 62.864 63.200 0.064 0.000 0.814 115 S HN 0.426 nan 8.310 nan 0.000 0.477 116 S N 0.734 116.554 115.700 0.199 0.000 2.356 116 S HA -0.132 4.338 4.470 0.000 0.000 0.223 116 S C 1.494 176.218 174.600 0.206 0.000 1.032 116 S CA 1.213 59.535 58.200 0.203 0.000 1.005 116 S CB -0.455 62.907 63.200 0.269 0.000 0.867 116 S HN 0.804 nan 8.310 nan 0.000 0.449 117 W N 1.851 123.199 121.300 0.080 0.000 2.355 117 W HA -0.197 4.463 4.660 0.000 0.000 0.309 117 W C 2.250 178.803 176.519 0.056 0.000 1.206 117 W CA 1.529 58.902 57.345 0.047 0.000 1.284 117 W CB -0.407 29.075 29.460 0.036 0.000 1.145 117 W HN 0.273 nan 8.180 nan 0.000 0.502 118 R N 1.134 121.482 120.500 -0.253 0.000 2.105 118 R HA -0.154 4.186 4.340 0.000 0.000 0.239 118 R C 2.536 178.652 176.300 -0.308 0.000 1.135 118 R CA 2.305 58.201 56.100 -0.341 0.000 0.967 118 R CB -0.870 29.375 30.300 -0.091 0.000 0.861 118 R HN 0.001 nan 8.270 nan 0.000 0.442 119 S N -0.737 114.855 115.700 -0.179 0.000 2.374 119 S HA -0.142 4.328 4.470 0.000 0.000 0.227 119 S C 1.584 176.066 174.600 -0.197 0.000 1.037 119 S CA 1.575 59.696 58.200 -0.132 0.000 1.024 119 S CB -0.128 63.048 63.200 -0.039 0.000 0.861 119 S HN 0.437 nan 8.310 nan 0.000 0.456 120 V N -1.655 118.082 119.914 -0.295 0.000 3.578 120 V HA 0.565 4.685 4.120 0.000 0.000 0.290 120 V C 1.799 177.564 176.094 -0.549 0.000 1.376 120 V CA 0.469 62.585 62.300 -0.307 0.000 1.083 120 V CB -0.532 31.197 31.823 -0.158 0.000 0.911 120 V HN 0.312 nan 8.190 nan 0.000 0.433 121 A N 1.738 123.992 122.820 -0.943 0.000 1.859 121 A HA -0.266 4.054 4.320 0.000 0.000 0.218 121 A C 1.906 179.248 177.584 -0.404 0.000 1.209 121 A CA 2.665 54.047 52.037 -1.093 0.000 0.639 121 A CB -0.980 17.383 19.000 -1.062 0.000 0.835 121 A HN 0.555 nan 8.150 nan 0.000 0.450 122 D N -0.700 119.540 120.400 -0.266 0.000 2.104 122 D HA -0.113 4.527 4.640 0.000 0.000 0.194 122 D C 2.089 178.314 176.300 -0.126 0.000 0.994 122 D CA 1.946 55.864 54.000 -0.136 0.000 0.830 122 D CB -1.021 39.713 40.800 -0.109 0.000 0.959 122 D HN 0.452 nan 8.370 nan 0.000 0.452 123 T N 1.346 115.799 114.554 -0.168 0.000 2.652 123 T HA -0.111 4.239 4.350 0.000 0.000 0.267 123 T C 2.218 176.800 174.700 -0.197 0.000 1.039 123 T CA 0.752 62.740 62.100 -0.187 0.000 1.153 123 T CB -0.406 68.343 68.868 -0.198 0.000 0.863 123 T HN 0.125 nan 8.240 nan 0.000 0.428 124 L N 0.653 121.774 121.223 -0.171 0.000 2.141 124 L HA -0.027 4.313 4.340 0.000 0.000 0.209 124 L C 2.787 179.695 176.870 0.063 0.000 1.094 124 L CA 1.174 55.967 54.840 -0.078 0.000 0.763 124 L CB -0.448 41.603 42.059 -0.012 0.000 0.908 124 L HN 0.255 nan 8.230 nan 0.000 0.437 125 R N 0.291 120.854 120.500 0.106 0.000 2.075 125 R HA -0.202 4.138 4.340 0.000 0.000 0.232 125 R C 2.326 178.690 176.300 0.107 0.000 1.126 125 R CA 1.407 57.626 56.100 0.197 0.000 0.963 125 R CB -0.465 29.972 30.300 0.229 0.000 0.858 125 R HN 0.285 nan 8.270 nan 0.000 0.435 126 Q N 1.249 121.062 119.800 0.022 0.000 2.084 126 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 126 Q C 1.497 177.480 176.000 -0.029 0.000 0.978 126 Q CA 1.959 57.755 55.803 -0.011 0.000 0.844 126 Q CB -0.033 28.675 28.738 -0.050 0.000 0.898 126 Q HN 0.454 nan 8.270 nan 0.000 0.426 127 K N -0.289 120.074 120.400 -0.061 0.000 2.097 127 K HA -0.061 4.260 4.320 0.000 0.000 0.205 127 K C 2.175 178.782 176.600 0.013 0.000 1.050 127 K CA 1.235 57.489 56.287 -0.055 0.000 0.938 127 K CB 0.055 32.483 32.500 -0.121 0.000 0.718 127 K HN 0.027 nan 8.250 nan 0.000 0.442 128 V N 1.150 121.094 119.914 0.048 0.000 2.358 128 V HA -0.232 3.888 4.120 0.000 0.000 0.246 128 V C 1.887 177.947 176.094 -0.057 0.000 1.047 128 V CA 1.780 64.121 62.300 0.069 0.000 1.035 128 V CB -0.304 31.652 31.823 0.222 0.000 0.658 128 V HN 0.323 nan 8.190 nan 0.000 0.452 129 E N -0.381 119.786 120.200 -0.055 0.000 2.204 129 E HA -0.194 4.156 4.350 0.000 0.000 0.194 129 E C 1.855 178.407 176.600 -0.080 0.000 0.989 129 E CA 1.043 57.373 56.400 -0.116 0.000 0.824 129 E CB -0.035 29.657 29.700 -0.013 0.000 0.756 129 E HN 0.589 nan 8.360 nan 0.000 0.477 130 D N -0.104 120.272 120.400 -0.040 0.000 2.149 130 D HA -0.083 4.557 4.640 0.000 0.000 0.201 130 D C 1.778 178.069 176.300 -0.014 0.000 0.972 130 D CA 1.063 55.047 54.000 -0.026 0.000 0.835 130 D CB -0.073 40.718 40.800 -0.015 0.000 0.966 130 D HN 0.170 nan 8.370 nan 0.000 0.476 131 A N 0.581 123.407 122.820 0.009 0.000 1.968 131 A HA -0.074 4.246 4.320 0.000 0.000 0.217 131 A C 2.461 180.066 177.584 0.036 0.000 1.169 131 A CA 0.762 52.843 52.037 0.072 0.000 0.638 131 A CB -0.502 18.553 19.000 0.092 0.000 0.812 131 A HN 0.121 nan 8.150 nan 0.000 0.446 132 V N 1.141 121.011 119.914 -0.073 0.000 2.427 132 V HA -0.260 3.860 4.120 0.000 0.000 0.248 132 V C 2.706 178.755 176.094 -0.075 0.000 1.051 132 V CA 2.202 64.432 62.300 -0.117 0.000 1.048 132 V CB -0.898 30.718 31.823 -0.345 0.000 0.666 132 V HN 0.823 nan 8.190 nan 0.000 0.456 133 R N 0.637 121.092 120.500 -0.075 0.000 2.115 133 R HA -0.146 4.194 4.340 0.000 0.000 0.226 133 R C 1.998 178.238 176.300 -0.099 0.000 1.100 133 R CA 1.880 57.941 56.100 -0.065 0.000 0.980 133 R CB -0.283 29.987 30.300 -0.049 0.000 0.875 133 R HN 0.490 nan 8.270 nan 0.000 0.445 134 E N 0.317 120.446 120.200 -0.118 0.000 2.158 134 E HA -0.056 4.294 4.350 0.000 0.000 0.191 134 E C -0.141 176.146 176.600 -0.522 0.000 0.982 134 E CA 0.807 57.050 56.400 -0.263 0.000 0.823 134 E CB 0.387 29.966 29.700 -0.201 0.000 0.766 134 E HN 0.461 nan 8.360 nan 0.000 0.468 135 H N -0.790 118.132 119.070 -0.247 0.000 2.429 135 H HA 0.152 4.708 4.556 0.000 0.000 0.231 135 H C -2.067 173.102 175.328 -0.264 0.000 1.416 135 H CA -1.473 54.301 56.048 -0.457 0.000 1.443 135 H CB 1.242 30.422 29.762 -0.970 0.000 1.591 135 H HN 0.172 nan 8.280 nan 0.000 0.507 136 P HA -0.123 nan 4.420 nan 0.000 0.225 136 P C 0.832 178.177 177.300 0.075 0.000 1.148 136 P CA 1.070 64.173 63.100 0.006 0.000 0.779 136 P CB 0.402 32.098 31.700 -0.007 0.000 0.780 137 D N -2.921 117.551 120.400 0.119 0.000 2.379 137 D HA -0.047 4.593 4.640 0.000 0.000 0.208 137 D C 0.370 176.881 176.300 0.352 0.000 1.065 137 D CA -0.185 53.935 54.000 0.201 0.000 0.848 137 D CB -0.682 40.235 40.800 0.194 0.000 0.949 137 D HN 0.063 nan 8.370 nan 0.000 0.509 138 Y N 2.316 122.665 120.300 0.083 0.000 2.304 138 Y HA 0.246 4.796 4.550 0.000 0.000 0.327 138 Y C 1.370 177.308 175.900 0.063 0.000 1.209 138 Y CA -1.559 56.579 58.100 0.063 0.000 1.299 138 Y CB 0.654 39.138 38.460 0.040 0.000 1.249 138 Y HN -0.047 nan 8.280 nan 0.000 0.519 139 R N 1.350 121.956 120.500 0.178 0.000 2.349 139 R HA 0.630 4.970 4.340 0.000 0.000 0.299 139 R C -1.567 174.808 176.300 0.125 0.000 1.027 139 R CA -0.687 55.496 56.100 0.139 0.000 0.958 139 R CB 0.715 31.081 30.300 0.111 0.000 1.047 139 R HN 0.357 nan 8.270 nan 0.000 0.468 140 V N 3.944 123.931 119.914 0.122 0.000 2.488 140 V HA 0.213 4.333 4.120 0.000 0.000 0.277 140 V C -0.089 176.013 176.094 0.014 0.000 1.046 140 V CA -0.472 61.890 62.300 0.104 0.000 0.986 140 V CB 1.261 33.179 31.823 0.158 0.000 0.989 140 V HN 0.560 nan 8.190 nan 0.000 0.475 141 V N 5.765 125.698 119.914 0.031 0.000 2.483 141 V HA 0.512 4.632 4.120 0.000 0.000 0.297 141 V C -0.767 175.420 176.094 0.155 0.000 1.027 141 V CA -0.546 61.724 62.300 -0.051 0.000 0.855 141 V CB 1.676 33.287 31.823 -0.353 0.000 0.995 141 V HN 0.595 nan 8.190 nan 0.000 0.424 142 F N 2.437 122.357 119.950 -0.050 0.000 2.436 142 F HA 0.793 5.320 4.527 0.000 0.000 0.340 142 F C 0.481 176.296 175.800 0.025 0.000 1.113 142 F CA -0.839 57.164 58.000 0.005 0.000 1.022 142 F CB 1.941 40.983 39.000 0.069 0.000 1.128 142 F HN 0.468 nan 8.300 nan 0.000 0.466 143 T N 0.981 115.669 114.554 0.224 0.000 2.864 143 T HA 0.863 5.213 4.350 0.000 0.000 0.299 143 T C -0.780 174.052 174.700 0.220 0.000 1.166 143 T CA -0.488 61.743 62.100 0.218 0.000 1.007 143 T CB 1.968 70.960 68.868 0.207 0.000 1.219 143 T HN 0.987 nan 8.240 nan 0.000 0.506 144 G N 1.529 110.479 108.800 0.251 0.000 2.442 144 G HA2 0.399 4.359 3.960 0.000 0.000 0.296 144 G HA3 0.399 4.359 3.960 0.000 0.000 0.296 144 G C -1.980 173.069 174.900 0.249 0.000 1.564 144 G CA -0.694 44.521 45.100 0.192 0.000 0.828 144 G HN 0.929 nan 8.290 nan 0.000 0.571 145 H N 1.077 120.198 119.070 0.086 0.000 2.463 145 H HA 0.651 5.207 4.556 0.000 0.000 0.332 145 H C 1.006 176.355 175.328 0.035 0.000 1.127 145 H CA 0.739 56.831 56.048 0.073 0.000 1.238 145 H CB 1.823 31.651 29.762 0.111 0.000 1.478 145 H HN 0.971 nan 8.280 nan 0.000 0.499 146 S N 2.169 117.536 115.700 -0.555 0.000 4.139 146 S HA -0.346 4.124 4.470 0.000 0.000 0.603 146 S C 1.536 175.928 174.600 -0.347 0.000 1.897 146 S CA 1.547 59.531 58.200 -0.361 0.000 4.241 146 S CB -1.303 61.656 63.200 -0.401 0.000 0.221 146 S HN 0.664 nan 8.310 nan 0.000 0.488 147 L N 2.871 123.731 121.223 -0.606 0.000 2.191 147 L HA 0.209 4.549 4.340 0.000 0.000 0.212 147 L C 2.315 178.942 176.870 -0.405 0.000 1.103 147 L CA 2.915 57.354 54.840 -0.668 0.000 0.769 147 L CB -1.349 40.144 42.059 -0.943 0.000 0.908 147 L HN 0.658 nan 8.230 nan 0.000 0.438 148 G N -1.136 107.506 108.800 -0.264 0.000 2.421 148 G HA2 -0.127 3.834 3.960 0.000 0.000 0.217 148 G HA3 -0.127 3.834 3.960 0.000 0.000 0.217 148 G C 1.489 176.314 174.900 -0.126 0.000 1.143 148 G CA 0.459 45.487 45.100 -0.119 0.000 0.784 148 G HN 0.575 nan 8.290 nan 0.000 0.541 149 G N 1.217 109.936 108.800 -0.135 0.000 2.421 149 G HA2 0.033 3.993 3.960 0.000 0.000 0.216 149 G HA3 0.033 3.993 3.960 0.000 0.000 0.216 149 G C 2.044 176.832 174.900 -0.186 0.000 1.171 149 G CA 1.548 46.584 45.100 -0.106 0.000 0.775 149 G HN 0.583 nan 8.290 nan 0.000 0.543 150 A N 0.617 123.258 122.820 -0.299 0.000 1.877 150 A HA 0.093 4.413 4.320 0.000 0.000 0.216 150 A C 2.464 179.856 177.584 -0.320 0.000 1.186 150 A CA 1.318 53.143 52.037 -0.354 0.000 0.620 150 A CB -0.507 18.000 19.000 -0.821 0.000 0.822 150 A HN 0.340 nan 8.150 nan 0.000 0.443 151 L N -0.759 120.210 121.223 -0.424 0.000 2.013 151 L HA -0.262 4.078 4.340 0.000 0.000 0.212 151 L C 3.102 179.445 176.870 -0.879 0.000 1.073 151 L CA 1.347 55.802 54.840 -0.642 0.000 0.753 151 L CB -0.582 40.987 42.059 -0.816 0.000 0.890 151 L HN 0.467 nan 8.230 nan 0.000 0.432 152 A N -0.759 121.699 122.820 -0.602 0.000 1.930 152 A HA -0.161 4.159 4.320 0.000 0.000 0.217 152 A C 2.333 179.832 177.584 -0.142 0.000 1.175 152 A CA 2.074 53.963 52.037 -0.248 0.000 0.627 152 A CB -0.777 18.300 19.000 0.128 0.000 0.815 152 A HN 0.395 nan 8.150 nan 0.000 0.443 153 T N -0.414 114.045 114.554 -0.158 0.000 2.708 153 T HA -0.113 4.237 4.350 0.000 0.000 0.266 153 T C 1.848 176.487 174.700 -0.102 0.000 1.037 153 T CA 1.638 63.670 62.100 -0.114 0.000 1.146 153 T CB -0.359 68.446 68.868 -0.106 0.000 0.865 153 T HN 0.141 nan 8.240 nan 0.000 0.435 154 V N 1.445 121.282 119.914 -0.129 0.000 2.453 154 V HA -0.072 4.048 4.120 0.000 0.000 0.247 154 V C 2.820 178.710 176.094 -0.340 0.000 1.048 154 V CA 1.474 63.748 62.300 -0.042 0.000 1.049 154 V CB -1.025 30.826 31.823 0.047 0.000 0.672 154 V HN 0.515 nan 8.190 nan 0.000 0.457 155 A N 0.379 122.737 122.820 -0.769 0.000 1.930 155 A HA -0.041 4.279 4.320 0.000 0.000 0.217 155 A C 2.370 179.851 177.584 -0.171 0.000 1.175 155 A CA 1.793 53.102 52.037 -1.213 0.000 0.627 155 A CB -0.990 16.952 19.000 -1.764 0.000 0.815 155 A HN 0.513 nan 8.150 nan 0.000 0.443 156 G N -0.483 108.340 108.800 0.039 0.000 2.394 156 G HA2 0.060 4.020 3.960 0.000 0.000 0.214 156 G HA3 0.060 4.020 3.960 0.000 0.000 0.214 156 G C 1.776 176.669 174.900 -0.012 0.000 1.176 156 G CA 1.300 46.389 45.100 -0.018 0.000 0.786 156 G HN 0.755 nan 8.290 nan 0.000 0.533 157 A N 1.005 123.856 122.820 0.052 0.000 1.903 157 A HA -0.189 4.131 4.320 0.000 0.000 0.219 157 A C 2.108 179.853 177.584 0.268 0.000 1.191 157 A CA 2.482 54.657 52.037 0.229 0.000 0.638 157 A CB -0.644 18.617 19.000 0.435 0.000 0.823 157 A HN 0.364 nan 8.150 nan 0.000 0.451 158 D N -0.494 120.036 120.400 0.216 0.000 2.123 158 D HA -0.036 4.604 4.640 0.000 0.000 0.200 158 D C 1.755 178.202 176.300 0.245 0.000 0.976 158 D CA 1.007 55.166 54.000 0.266 0.000 0.831 158 D CB -0.154 40.898 40.800 0.420 0.000 0.974 158 D HN 0.411 nan 8.370 nan 0.000 0.469 159 L N -0.237 121.128 121.223 0.237 0.000 2.509 159 L HA 0.156 4.496 4.340 0.000 0.000 0.222 159 L C 1.342 178.204 176.870 -0.013 0.000 1.123 159 L CA -0.030 54.936 54.840 0.210 0.000 0.856 159 L CB -0.072 42.225 42.059 0.397 0.000 0.985 159 L HN -0.093 nan 8.230 nan 0.000 0.456 160 R N 0.138 120.603 120.500 -0.059 0.000 2.863 160 R HA 0.164 4.504 4.340 0.000 0.000 0.273 160 R C 1.142 177.361 176.300 -0.136 0.000 1.057 160 R CA 0.808 56.803 56.100 -0.175 0.000 1.191 160 R CB -0.016 30.206 30.300 -0.130 0.000 1.104 160 R HN 0.235 nan 8.270 nan 0.000 0.519 161 G N 0.640 109.339 108.800 -0.168 0.000 2.153 161 G HA2 -0.324 3.636 3.960 0.000 0.000 0.252 161 G HA3 -0.324 3.636 3.960 0.000 0.000 0.252 161 G C -0.022 174.823 174.900 -0.092 0.000 0.994 161 G CA 0.626 45.667 45.100 -0.099 0.000 0.698 161 G HN 0.782 nan 8.290 nan 0.000 0.521 162 N N -0.156 118.435 118.700 -0.183 0.000 2.328 162 N HA 0.448 5.188 4.740 0.000 0.000 0.247 162 N C 1.544 177.047 175.510 -0.012 0.000 1.165 162 N CA 0.525 53.529 53.050 -0.076 0.000 0.873 162 N CB 0.527 39.016 38.487 0.004 0.000 1.125 162 N HN 1.036 nan 8.380 nan 0.000 0.513 163 G N 0.746 109.516 108.800 -0.050 0.000 2.254 163 G HA2 -0.273 3.688 3.960 0.000 0.000 0.225 163 G HA3 -0.273 3.688 3.960 0.000 0.000 0.225 163 G C -0.310 174.666 174.900 0.126 0.000 1.003 163 G CA 0.230 45.370 45.100 0.067 0.000 0.622 163 G HN 0.426 nan 8.290 nan 0.000 0.507 164 Y N 1.014 121.323 120.300 0.016 0.000 2.409 164 Y HA 0.799 5.349 4.550 0.000 0.000 0.343 164 Y C -0.593 175.295 175.900 -0.021 0.000 0.973 164 Y CA -2.616 55.490 58.100 0.010 0.000 1.064 164 Y CB 1.019 39.494 38.460 0.025 0.000 1.207 164 Y HN -0.045 nan 8.280 nan 0.000 0.452 165 D N 3.456 123.860 120.400 0.007 0.000 2.345 165 D HA 0.373 5.013 4.640 0.000 0.000 0.247 165 D C -0.435 175.831 176.300 -0.057 0.000 1.108 165 D CA 0.325 54.280 54.000 -0.076 0.000 0.894 165 D CB 1.343 42.127 40.800 -0.026 0.000 1.203 165 D HN 0.634 nan 8.370 nan 0.000 0.430 166 I N 2.081 122.536 120.570 -0.193 0.000 2.439 166 I HA 0.151 4.321 4.170 0.000 0.000 0.283 166 I C -0.395 175.561 176.117 -0.268 0.000 1.023 166 I CA -0.873 60.245 61.300 -0.304 0.000 1.100 166 I CB 1.621 39.262 38.000 -0.598 0.000 1.238 166 I HN -0.022 nan 8.210 nan 0.000 0.445 167 D N 5.721 126.016 120.400 -0.175 0.000 2.225 167 D HA 0.492 5.132 4.640 0.000 0.000 0.249 167 D C -0.408 175.803 176.300 -0.148 0.000 1.052 167 D CA -0.162 53.753 54.000 -0.142 0.000 0.909 167 D CB 2.778 43.603 40.800 0.042 0.000 1.186 167 D HN 0.051 nan 8.370 nan 0.000 0.431 168 V N 2.029 121.811 119.914 -0.220 0.000 2.604 168 V HA 0.458 4.578 4.120 0.000 0.000 0.305 168 V C -0.824 175.137 176.094 -0.222 0.000 1.043 168 V CA -0.788 61.444 62.300 -0.113 0.000 0.888 168 V CB 1.382 33.134 31.823 -0.119 0.000 0.995 168 V HN 0.331 nan 8.190 nan 0.000 0.429 169 F N 2.546 122.453 119.950 -0.072 0.000 2.499 169 F HA 0.636 5.163 4.527 0.000 0.000 0.333 169 F C 0.298 175.993 175.800 -0.175 0.000 1.138 169 F CA -0.455 57.477 58.000 -0.113 0.000 0.945 169 F CB 2.241 41.231 39.000 -0.017 0.000 1.181 169 F HN 0.471 nan 8.300 nan 0.000 0.435 170 S N 2.556 118.111 115.700 -0.242 0.000 2.502 170 S HA 0.719 5.189 4.470 0.000 0.000 0.304 170 S C -1.570 172.734 174.600 -0.493 0.000 1.097 170 S CA -0.654 57.419 58.200 -0.212 0.000 1.045 170 S CB 0.902 64.029 63.200 -0.121 0.000 1.019 170 S HN 0.418 nan 8.310 nan 0.000 0.481 171 Y N 1.346 121.589 120.300 -0.096 0.000 2.345 171 Y HA 0.594 5.144 4.550 0.000 0.000 0.331 171 Y C 1.196 176.840 175.900 -0.427 0.000 0.959 171 Y CA -0.140 57.743 58.100 -0.361 0.000 1.204 171 Y CB 1.519 39.731 38.460 -0.412 0.000 1.135 171 Y HN 1.246 nan 8.280 nan 0.000 0.477 172 G N 1.942 110.628 108.800 -0.190 0.000 2.246 172 G HA2 -0.113 3.848 3.960 0.000 0.000 0.273 172 G HA3 -0.113 3.848 3.960 0.000 0.000 0.273 172 G C 0.080 175.069 174.900 0.147 0.000 1.055 172 G CA 0.043 45.246 45.100 0.172 0.000 0.851 172 G HN 0.961 nan 8.290 nan 0.000 0.500 173 A N 0.606 123.464 122.820 0.063 0.000 2.327 173 A HA 0.832 5.152 4.320 0.000 0.000 0.283 173 A C -1.055 176.624 177.584 0.158 0.000 1.127 173 A CA -1.100 50.965 52.037 0.047 0.000 0.810 173 A CB 0.993 19.982 19.000 -0.020 0.000 1.066 173 A HN 0.289 nan 8.150 nan 0.000 0.492 174 P HA 0.165 nan 4.420 nan 0.000 0.274 174 P C -0.479 176.878 177.300 0.096 0.000 1.237 174 P CA -0.392 62.784 63.100 0.127 0.000 0.793 174 P CB 0.568 32.353 31.700 0.142 0.000 0.977 175 R N 0.382 120.804 120.500 -0.130 0.000 2.697 175 R HA 0.092 4.432 4.340 0.000 0.000 0.265 175 R C 0.816 177.239 176.300 0.205 0.000 1.009 175 R CA -0.004 55.944 56.100 -0.253 0.000 1.099 175 R CB 0.037 30.150 30.300 -0.311 0.000 0.965 175 R HN 0.303 nan 8.270 nan 0.000 0.428 176 V N 1.404 121.492 119.914 0.291 0.000 3.477 176 V HA 0.271 4.391 4.120 0.000 0.000 0.297 176 V C 0.527 176.989 176.094 0.614 0.000 1.433 176 V CA 1.155 63.760 62.300 0.509 0.000 1.052 176 V CB 0.823 32.836 31.823 0.316 0.000 0.895 176 V HN 1.050 nan 8.190 nan 0.000 0.438 177 G N 0.492 109.572 108.800 0.466 0.000 2.450 177 G HA2 0.187 4.147 3.960 0.000 0.000 0.273 177 G HA3 0.187 4.147 3.960 0.000 0.000 0.273 177 G C -1.081 173.768 174.900 -0.085 0.000 1.221 177 G CA -0.041 45.171 45.100 0.187 0.000 0.900 177 G HN 0.267 nan 8.290 nan 0.000 0.483 178 N N -0.577 118.086 118.700 -0.061 0.000 2.418 178 N HA 0.349 5.089 4.740 0.000 0.000 0.283 178 N C 1.218 176.750 175.510 0.037 0.000 1.267 178 N CA -0.386 52.615 53.050 -0.081 0.000 0.975 178 N CB 0.906 39.332 38.487 -0.102 0.000 1.167 178 N HN 0.556 nan 8.380 nan 0.000 0.581 179 R N -0.248 120.264 120.500 0.020 0.000 2.081 179 R HA 0.043 4.383 4.340 0.000 0.000 0.235 179 R C 1.908 178.251 176.300 0.072 0.000 1.131 179 R CA 2.012 58.136 56.100 0.040 0.000 0.960 179 R CB -1.225 29.087 30.300 0.021 0.000 0.856 179 R HN 0.716 nan 8.270 nan 0.000 0.436 180 A N -0.181 122.684 122.820 0.074 0.000 1.908 180 A HA -0.166 4.154 4.320 0.000 0.000 0.218 180 A C 2.133 179.847 177.584 0.216 0.000 1.181 180 A CA 1.526 53.626 52.037 0.105 0.000 0.627 180 A CB -0.882 18.152 19.000 0.057 0.000 0.818 180 A HN 0.472 nan 8.150 nan 0.000 0.445 181 F N 0.815 120.775 119.950 0.018 0.000 2.186 181 F HA 0.015 4.542 4.527 0.000 0.000 0.299 181 F C 2.553 178.427 175.800 0.123 0.000 1.090 181 F CA 0.431 58.468 58.000 0.061 0.000 1.307 181 F CB -0.806 38.208 39.000 0.022 0.000 1.019 181 F HN 0.265 nan 8.300 nan 0.000 0.489 182 A N -0.048 122.817 122.820 0.075 0.000 1.883 182 A HA -0.222 4.098 4.320 0.000 0.000 0.217 182 A C 2.185 179.767 177.584 -0.003 0.000 1.186 182 A CA 1.918 53.941 52.037 -0.023 0.000 0.624 182 A CB -0.875 18.139 19.000 0.023 0.000 0.822 182 A HN 0.479 nan 8.150 nan 0.000 0.444 183 E N -1.526 118.712 120.200 0.064 0.000 2.077 183 E HA -0.157 4.193 4.350 0.000 0.000 0.193 183 E C 1.738 178.381 176.600 0.071 0.000 0.989 183 E CA 1.254 57.688 56.400 0.056 0.000 0.800 183 E CB -0.264 29.483 29.700 0.077 0.000 0.746 183 E HN 0.676 nan 8.360 nan 0.000 0.452 184 F N 1.129 121.081 119.950 0.004 0.000 2.171 184 F HA -0.154 4.373 4.527 0.000 0.000 0.300 184 F C 1.754 177.516 175.800 -0.063 0.000 1.090 184 F CA 1.197 59.207 58.000 0.016 0.000 1.293 184 F CB -0.014 39.070 39.000 0.139 0.000 1.013 184 F HN -0.066 nan 8.300 nan 0.000 0.486 185 L N -0.684 120.481 121.223 -0.096 0.000 2.362 185 L HA -0.160 4.180 4.340 0.000 0.000 0.219 185 L C 2.028 178.753 176.870 -0.240 0.000 1.134 185 L CA 1.358 56.047 54.840 -0.253 0.000 0.807 185 L CB -0.778 41.096 42.059 -0.307 0.000 0.927 185 L HN 0.123 nan 8.230 nan 0.000 0.447 186 T N -2.139 112.308 114.554 -0.179 0.000 3.035 186 T HA -0.005 4.345 4.350 0.000 0.000 0.259 186 T C 1.311 175.911 174.700 -0.167 0.000 1.078 186 T CA 0.683 62.693 62.100 -0.150 0.000 1.132 186 T CB 0.519 69.332 68.868 -0.092 0.000 0.900 186 T HN 0.089 nan 8.240 nan 0.000 0.480 187 V N 0.888 120.683 119.914 -0.198 0.000 3.199 187 V HA 0.335 4.456 4.120 0.000 0.000 0.331 187 V C -0.102 175.842 176.094 -0.250 0.000 1.446 187 V CA -0.365 61.829 62.300 -0.177 0.000 1.120 187 V CB 0.457 32.215 31.823 -0.108 0.000 1.051 187 V HN 0.311 nan 8.190 nan 0.000 0.495 188 Q N 1.360 120.935 119.800 -0.376 0.000 2.288 188 Q HA 0.347 4.687 4.340 0.000 0.000 0.254 188 Q C 0.277 176.104 176.000 -0.288 0.000 0.932 188 Q CA 0.077 55.605 55.803 -0.457 0.000 0.902 188 Q CB 1.277 29.597 28.738 -0.696 0.000 1.203 188 Q HN 0.654 nan 8.270 nan 0.000 0.415 189 T N -0.372 114.052 114.554 -0.217 0.000 2.884 189 T HA 0.653 5.003 4.350 0.000 0.000 0.277 189 T C 0.702 175.308 174.700 -0.158 0.000 0.976 189 T CA -0.100 61.905 62.100 -0.159 0.000 0.956 189 T CB 1.330 70.133 68.868 -0.109 0.000 1.113 189 T HN 0.912 nan 8.240 nan 0.000 0.554 190 G N -0.997 107.724 108.800 -0.130 0.000 2.165 190 G HA2 0.405 4.365 3.960 0.000 0.000 0.226 190 G HA3 0.405 4.365 3.960 0.000 0.000 0.226 190 G C 0.508 175.309 174.900 -0.164 0.000 1.035 190 G CA -0.071 44.945 45.100 -0.139 0.000 0.744 190 G HN 2.266 nan 8.290 nan 0.000 0.501 191 G N -2.319 106.391 108.800 -0.150 0.000 2.335 191 G HA2 0.541 4.501 3.960 0.000 0.000 0.592 191 G HA3 0.541 4.501 3.960 0.000 0.000 0.592 191 G C -0.582 174.186 174.900 -0.221 0.000 1.442 191 G CA 0.176 45.175 45.100 -0.168 0.000 0.976 191 G HN 1.324 nan 8.290 nan 0.000 0.652 192 T N 0.619 115.011 114.554 -0.269 0.000 2.855 192 T HA 0.617 4.967 4.350 0.000 0.000 0.281 192 T C -0.431 173.896 174.700 -0.622 0.000 1.007 192 T CA -0.489 61.334 62.100 -0.460 0.000 1.009 192 T CB 1.781 70.297 68.868 -0.586 0.000 0.983 192 T HN 1.129 nan 8.240 nan 0.000 0.455 193 L N 3.489 124.340 121.223 -0.620 0.000 2.272 193 L HA 0.522 4.862 4.340 0.000 0.000 0.289 193 L C -1.722 174.766 176.870 -0.637 0.000 1.032 193 L CA -0.757 53.767 54.840 -0.526 0.000 0.810 193 L CB 0.048 41.908 42.059 -0.331 0.000 1.205 193 L HN 0.604 nan 8.230 nan 0.000 0.422 194 Y N 4.808 124.860 120.300 -0.413 0.000 2.575 194 Y HA 0.473 5.023 4.550 0.000 0.000 0.326 194 Y C 0.276 175.969 175.900 -0.346 0.000 0.979 194 Y CA -0.525 57.356 58.100 -0.366 0.000 1.286 194 Y CB 0.764 38.812 38.460 -0.687 0.000 1.093 194 Y HN 0.488 nan 8.280 nan 0.000 0.501 195 R N 4.139 124.621 120.500 -0.030 0.000 2.296 195 R HA 0.444 4.784 4.340 0.000 0.000 0.327 195 R C -0.951 175.328 176.300 -0.035 0.000 1.137 195 R CA -0.241 55.805 56.100 -0.091 0.000 1.020 195 R CB 0.047 30.290 30.300 -0.095 0.000 1.110 195 R HN 0.658 nan 8.270 nan 0.000 0.499 196 I N 3.400 123.869 120.570 -0.168 0.000 2.365 196 I HA 0.198 4.368 4.170 0.000 0.000 0.291 196 I C 0.609 176.847 176.117 0.201 0.000 1.004 196 I CA -0.171 61.107 61.300 -0.038 0.000 1.311 196 I CB 1.758 39.563 38.000 -0.325 0.000 1.401 196 I HN 0.542 nan 8.210 nan 0.000 0.491 197 T N 1.563 116.357 114.554 0.400 0.000 2.916 197 T HA 0.434 4.784 4.350 0.000 0.000 0.292 197 T C -0.941 174.144 174.700 0.641 0.000 1.055 197 T CA -0.771 61.661 62.100 0.555 0.000 1.009 197 T CB 1.921 71.015 68.868 0.377 0.000 1.118 197 T HN 0.630 nan 8.240 nan 0.000 0.497 198 H N 1.309 120.624 119.070 0.409 0.000 2.609 198 H HA 0.352 4.908 4.556 0.000 0.000 0.344 198 H C 1.191 176.648 175.328 0.215 0.000 1.040 198 H CA -0.069 56.005 56.048 0.043 0.000 1.216 198 H CB 1.585 31.042 29.762 -0.508 0.000 1.529 198 H HN 1.215 nan 8.280 nan 0.000 0.519 199 T N 2.701 117.094 114.554 -0.268 0.000 1.863 199 T HA -0.419 3.931 4.350 0.000 0.000 0.084 199 T C 1.065 175.966 174.700 0.335 0.000 1.787 199 T CA 1.997 64.057 62.100 -0.066 0.000 0.730 199 T CB -1.112 67.452 68.868 -0.506 0.000 0.778 199 T HN 0.808 nan 8.240 nan 0.000 0.392 200 N N 2.042 120.795 118.700 0.089 0.000 2.328 200 N HA 0.206 4.946 4.740 0.000 0.000 0.247 200 N C -0.472 175.113 175.510 0.125 0.000 1.165 200 N CA 0.216 53.344 53.050 0.129 0.000 0.873 200 N CB -0.189 38.349 38.487 0.085 0.000 1.125 200 N HN 0.766 nan 8.380 nan 0.000 0.513 201 D N 1.161 121.664 120.400 0.170 0.000 2.648 201 D HA -0.137 4.503 4.640 0.000 0.000 0.229 201 D C 1.158 177.572 176.300 0.190 0.000 1.119 201 D CA 0.079 54.231 54.000 0.252 0.000 0.850 201 D CB 0.617 41.680 40.800 0.437 0.000 1.169 201 D HN 0.323 nan 8.370 nan 0.000 0.489 202 I N 3.800 124.454 120.570 0.139 0.000 2.439 202 I HA -0.224 3.946 4.170 0.000 0.000 0.251 202 I C 1.747 177.897 176.117 0.055 0.000 1.139 202 I CA 0.486 61.833 61.300 0.078 0.000 1.438 202 I CB 0.255 38.285 38.000 0.049 0.000 1.085 202 I HN 0.345 nan 8.210 nan 0.000 0.427 203 V N 2.339 122.270 119.914 0.029 0.000 2.287 203 V HA -0.164 3.956 4.120 0.000 0.000 0.248 203 V C -0.552 175.612 176.094 0.116 0.000 1.053 203 V CA 1.936 64.246 62.300 0.017 0.000 1.027 203 V CB -2.270 29.444 31.823 -0.182 0.000 0.646 203 V HN 0.384 nan 8.190 nan 0.000 0.447 204 P HA -0.055 nan 4.420 nan 0.000 0.239 204 P C 1.311 178.775 177.300 0.274 0.000 1.184 204 P CA 0.955 64.235 63.100 0.300 0.000 0.760 204 P CB -0.104 31.741 31.700 0.242 0.000 0.884 205 R N -1.447 119.121 120.500 0.114 0.000 2.317 205 R HA 0.258 4.598 4.340 0.000 0.000 0.208 205 R C 0.390 176.649 176.300 -0.069 0.000 0.914 205 R CA 0.199 56.321 56.100 0.036 0.000 1.060 205 R CB -0.049 30.268 30.300 0.029 0.000 1.015 205 R HN 0.195 nan 8.270 nan 0.000 0.498 206 L N 0.375 121.539 121.223 -0.099 0.000 2.354 206 L HA 0.542 4.882 4.340 0.000 0.000 0.269 206 L C -2.386 174.283 176.870 -0.335 0.000 1.005 206 L CA -2.705 51.974 54.840 -0.267 0.000 0.819 206 L CB 2.164 44.100 42.059 -0.205 0.000 1.311 206 L HN -0.220 nan 8.230 nan 0.000 0.423 207 P HA 0.221 nan 4.420 nan 0.000 0.274 207 P C -2.577 174.328 177.300 -0.658 0.000 1.246 207 P CA -1.363 61.083 63.100 -1.090 0.000 0.795 207 P CB -0.173 30.602 31.700 -1.543 0.000 1.006 208 P HA 0.063 nan 4.420 nan 0.000 0.269 208 P C 0.989 178.274 177.300 -0.024 0.000 1.217 208 P CA 0.168 63.191 63.100 -0.128 0.000 0.783 208 P CB 0.349 32.077 31.700 0.045 0.000 0.898 209 R N 1.282 121.779 120.500 -0.004 0.000 2.152 209 R HA -0.139 4.201 4.340 0.000 0.000 0.232 209 R C 1.276 177.577 176.300 0.002 0.000 1.117 209 R CA 1.343 57.465 56.100 0.036 0.000 0.981 209 R CB -0.489 29.814 30.300 0.006 0.000 0.870 209 R HN 0.527 nan 8.270 nan 0.000 0.451 210 E N -0.062 120.076 120.200 -0.104 0.000 2.472 210 E HA -0.089 4.261 4.350 0.000 0.000 0.200 210 E C 0.536 176.849 176.600 -0.479 0.000 1.046 210 E CA 0.774 56.998 56.400 -0.293 0.000 0.871 210 E CB -0.130 29.294 29.700 -0.459 0.000 0.806 210 E HN 0.303 nan 8.360 nan 0.000 0.533 211 F N -0.759 119.234 119.950 0.071 0.000 2.641 211 F HA 0.320 4.847 4.527 0.000 0.000 0.302 211 F C 1.297 177.247 175.800 0.250 0.000 1.098 211 F CA 0.073 58.173 58.000 0.166 0.000 1.318 211 F CB 0.839 39.936 39.000 0.162 0.000 1.035 211 F HN 0.035 nan 8.300 nan 0.000 0.551 212 G N -0.219 108.714 108.800 0.222 0.000 2.165 212 G HA2 -0.289 3.671 3.960 0.000 0.000 0.226 212 G HA3 -0.289 3.671 3.960 0.000 0.000 0.226 212 G C -0.434 174.474 174.900 0.013 0.000 1.035 212 G CA -0.550 44.595 45.100 0.075 0.000 0.744 212 G HN 0.265 nan 8.290 nan 0.000 0.501 213 Y N 0.241 120.551 120.300 0.017 0.000 2.496 213 Y HA 0.772 5.322 4.550 0.000 0.000 0.331 213 Y C 0.809 176.691 175.900 -0.031 0.000 1.140 213 Y CA -0.728 57.372 58.100 0.001 0.000 1.166 213 Y CB 2.219 40.663 38.460 -0.027 0.000 1.249 213 Y HN 0.166 nan 8.280 nan 0.000 0.479 214 S N -0.024 115.740 115.700 0.106 0.000 2.595 214 S HA 0.395 4.865 4.470 0.000 0.000 0.281 214 S C -1.715 172.894 174.600 0.016 0.000 1.117 214 S CA -0.838 57.391 58.200 0.049 0.000 0.873 214 S CB 1.368 64.594 63.200 0.044 0.000 1.108 214 S HN 0.502 nan 8.310 nan 0.000 0.477 215 H N 1.545 120.635 119.070 0.033 0.000 2.457 215 H HA 0.472 5.028 4.556 0.000 0.000 0.335 215 H C 0.356 175.664 175.328 -0.033 0.000 1.115 215 H CA -0.338 55.712 56.048 0.004 0.000 1.219 215 H CB 1.614 31.371 29.762 -0.009 0.000 1.471 215 H HN 0.759 nan 8.280 nan 0.000 0.491 216 S N 2.110 117.878 115.700 0.113 0.000 2.596 216 S HA 0.184 4.654 4.470 0.000 0.000 0.260 216 S C 0.577 175.160 174.600 -0.028 0.000 1.336 216 S CA -0.650 57.545 58.200 -0.009 0.000 0.993 216 S CB 1.171 64.321 63.200 -0.084 0.000 0.923 216 S HN 0.540 nan 8.310 nan 0.000 0.567 217 S N 1.149 116.811 115.700 -0.063 0.000 2.566 217 S HA 0.764 5.234 4.470 0.000 0.000 0.298 217 S C -2.723 171.814 174.600 -0.104 0.000 1.083 217 S CA -1.639 56.512 58.200 -0.082 0.000 0.978 217 S CB 1.378 64.538 63.200 -0.067 0.000 1.073 217 S HN 0.754 nan 8.310 nan 0.000 0.491 218 P HA 0.422 nan 4.420 nan 0.000 0.321 218 P C -1.274 175.923 177.300 -0.172 0.000 1.304 218 P CA -0.468 62.536 63.100 -0.159 0.000 0.759 218 P CB 0.651 32.211 31.700 -0.233 0.000 1.385 219 E N -0.843 119.224 120.200 -0.221 0.000 2.248 219 E HA 0.329 4.679 4.350 0.000 0.000 0.267 219 E C -1.581 174.914 176.600 -0.176 0.000 0.877 219 E CA -0.660 55.653 56.400 -0.146 0.000 0.759 219 E CB 1.101 30.723 29.700 -0.131 0.000 1.182 219 E HN 0.290 nan 8.360 nan 0.000 0.418 220 Y N 3.482 123.850 120.300 0.114 0.000 2.587 220 Y HA 0.260 4.810 4.550 0.000 0.000 0.328 220 Y C -0.875 175.200 175.900 0.292 0.000 0.980 220 Y CA -0.693 57.540 58.100 0.221 0.000 1.272 220 Y CB 0.649 39.209 38.460 0.168 0.000 1.094 220 Y HN 0.485 nan 8.280 nan 0.000 0.503 221 W N 6.354 127.773 121.300 0.197 0.000 2.349 221 W HA 0.586 5.246 4.660 0.000 0.000 0.309 221 W C -1.088 175.544 176.519 0.188 0.000 1.083 221 W CA -1.771 55.671 57.345 0.162 0.000 1.224 221 W CB 0.592 30.105 29.460 0.089 0.000 1.256 221 W HN 0.349 nan 8.180 nan 0.000 0.461 222 I N 8.428 128.981 120.570 -0.027 0.000 2.308 222 I HA 0.045 4.215 4.170 0.000 0.000 0.293 222 I C 1.236 177.063 176.117 -0.483 0.000 1.078 222 I CA -0.086 61.126 61.300 -0.147 0.000 1.292 222 I CB 0.833 38.788 38.000 -0.074 0.000 1.423 222 I HN 0.471 nan 8.210 nan 0.000 0.493 223 K N 3.268 123.337 120.400 -0.552 0.000 2.217 223 K HA -0.011 4.309 4.320 0.000 0.000 0.202 223 K C 0.954 177.380 176.600 -0.290 0.000 1.051 223 K CA 0.396 56.296 56.287 -0.645 0.000 0.952 223 K CB -0.080 32.137 32.500 -0.471 0.000 0.736 223 K HN 0.717 nan 8.250 nan 0.000 0.453 224 S N 1.037 116.660 115.700 -0.129 0.000 2.560 224 S HA 0.204 4.674 4.470 0.000 0.000 0.284 224 S C 0.698 175.346 174.600 0.081 0.000 1.327 224 S CA -0.702 57.479 58.200 -0.031 0.000 1.055 224 S CB 1.092 64.291 63.200 -0.001 0.000 0.868 224 S HN 0.253 nan 8.310 nan 0.000 0.506 225 G N 1.280 110.099 108.800 0.030 0.000 2.651 225 G HA2 0.411 4.371 3.960 0.000 0.000 0.260 225 G HA3 0.411 4.371 3.960 0.000 0.000 0.260 225 G C -0.109 174.829 174.900 0.062 0.000 1.216 225 G CA -0.745 44.375 45.100 0.033 0.000 0.913 225 G HN 0.809 nan 8.290 nan 0.000 0.535 226 T N 0.985 115.553 114.554 0.022 0.000 2.928 226 T HA 0.172 4.522 4.350 0.000 0.000 0.305 226 T C 1.293 175.593 174.700 -0.667 0.000 1.035 226 T CA 0.591 62.603 62.100 -0.146 0.000 1.145 226 T CB 0.099 68.944 68.868 -0.038 0.000 0.963 226 T HN 0.657 nan 8.240 nan 0.000 0.545 227 L N 0.788 120.946 121.223 -1.775 0.000 4.759 227 L HA -0.161 4.179 4.340 0.000 0.000 0.419 227 L C -0.049 176.261 176.870 -0.934 0.000 1.093 227 L CA 0.031 53.691 54.840 -1.967 0.000 1.037 227 L CB -1.995 39.489 42.059 -0.958 0.000 2.095 227 L HN 0.401 nan 8.230 nan 0.000 0.739 228 V N 0.029 119.651 119.914 -0.486 0.000 2.398 228 V HA 0.419 4.539 4.120 0.000 0.000 0.286 228 V C -1.760 174.485 176.094 0.251 0.000 1.026 228 V CA -1.532 60.740 62.300 -0.048 0.000 0.868 228 V CB 1.516 33.313 31.823 -0.043 0.000 0.982 228 V HN -0.132 nan 8.190 nan 0.000 0.443 229 P HA 0.036 nan 4.420 nan 0.000 0.264 229 P C -0.467 176.951 177.300 0.197 0.000 1.183 229 P CA 0.160 63.411 63.100 0.252 0.000 0.763 229 P CB 0.309 32.111 31.700 0.170 0.000 0.807 230 V N 3.259 123.318 119.914 0.242 0.000 2.509 230 V HA 0.425 4.545 4.120 0.000 0.000 0.284 230 V C 0.900 177.188 176.094 0.324 0.000 1.047 230 V CA -0.071 62.375 62.300 0.244 0.000 0.952 230 V CB 1.055 32.979 31.823 0.170 0.000 0.988 230 V HN 0.744 nan 8.190 nan 0.000 0.469 231 T N 1.329 115.943 114.554 0.100 0.000 2.940 231 T HA 0.444 4.794 4.350 0.000 0.000 0.288 231 T C 0.992 175.485 174.700 -0.345 0.000 1.045 231 T CA -0.831 61.117 62.100 -0.253 0.000 1.018 231 T CB 1.611 70.364 68.868 -0.192 0.000 1.151 231 T HN 0.669 nan 8.240 nan 0.000 0.529 232 R N 1.105 121.155 120.500 -0.751 0.000 2.193 232 R HA -0.075 4.265 4.340 0.000 0.000 0.229 232 R C 1.171 177.444 176.300 -0.046 0.000 1.110 232 R CA 1.745 57.650 56.100 -0.325 0.000 0.988 232 R CB -0.929 29.175 30.300 -0.327 0.000 0.871 232 R HN 0.661 nan 8.270 nan 0.000 0.458 233 N N 0.652 119.308 118.700 -0.074 0.000 2.494 233 N HA -0.052 4.688 4.740 0.000 0.000 0.182 233 N C 0.456 175.980 175.510 0.024 0.000 1.076 233 N CA 0.749 53.793 53.050 -0.009 0.000 0.908 233 N CB 0.184 38.655 38.487 -0.027 0.000 0.967 233 N HN 0.244 nan 8.380 nan 0.000 0.449 234 D N 0.344 120.765 120.400 0.035 0.000 2.349 234 D HA 0.091 4.732 4.640 0.000 0.000 0.215 234 D C 0.067 176.402 176.300 0.059 0.000 1.016 234 D CA 0.412 54.427 54.000 0.025 0.000 0.870 234 D CB 0.672 41.481 40.800 0.014 0.000 0.917 234 D HN 0.315 nan 8.370 nan 0.000 0.524 235 I N 1.623 122.299 120.570 0.178 0.000 2.312 235 I HA 0.160 4.330 4.170 0.000 0.000 0.290 235 I C -0.192 176.101 176.117 0.292 0.000 1.008 235 I CA -0.584 60.889 61.300 0.288 0.000 1.226 235 I CB 2.006 40.309 38.000 0.505 0.000 1.371 235 I HN -0.400 nan 8.210 nan 0.000 0.468 236 V N 6.570 126.654 119.914 0.284 0.000 2.547 236 V HA 0.303 4.423 4.120 0.000 0.000 0.299 236 V C 0.136 176.378 176.094 0.247 0.000 1.040 236 V CA -0.857 61.598 62.300 0.257 0.000 0.913 236 V CB 2.065 34.044 31.823 0.259 0.000 0.992 236 V HN 0.627 nan 8.190 nan 0.000 0.449 237 K N 4.480 124.958 120.400 0.130 0.000 2.253 237 K HA 0.534 4.854 4.320 0.000 0.000 0.277 237 K C -1.179 175.378 176.600 -0.072 0.000 1.053 237 K CA -0.437 55.788 56.287 -0.103 0.000 0.892 237 K CB 0.581 32.986 32.500 -0.157 0.000 1.102 237 K HN 0.577 nan 8.250 nan 0.000 0.469 238 I N 4.498 125.007 120.570 -0.100 0.000 2.307 238 I HA 0.142 4.312 4.170 0.000 0.000 0.289 238 I C 0.221 176.269 176.117 -0.114 0.000 1.021 238 I CA -0.412 60.843 61.300 -0.074 0.000 1.224 238 I CB 1.350 39.310 38.000 -0.067 0.000 1.376 238 I HN 0.448 nan 8.210 nan 0.000 0.470 239 E N 4.705 124.855 120.200 -0.083 0.000 2.266 239 E HA 0.681 5.031 4.350 0.000 0.000 0.277 239 E C 0.047 176.609 176.600 -0.063 0.000 1.018 239 E CA -0.249 56.104 56.400 -0.079 0.000 0.840 239 E CB 1.900 31.565 29.700 -0.058 0.000 1.082 239 E HN 0.823 nan 8.360 nan 0.000 0.395 240 G N 2.317 111.081 108.800 -0.059 0.000 3.014 240 G HA2 -0.129 3.831 3.960 0.000 0.000 0.683 240 G HA3 -0.129 3.831 3.960 0.000 0.000 0.683 240 G C -0.548 174.330 174.900 -0.037 0.000 1.271 240 G CA -1.005 44.069 45.100 -0.043 0.000 0.843 240 G HN 0.433 nan 8.290 nan 0.000 0.612 241 I N 2.575 123.131 120.570 -0.023 0.000 2.587 241 I HA 0.135 4.305 4.170 0.000 0.000 0.284 241 I C 0.716 176.835 176.117 0.004 0.000 1.134 241 I CA 0.673 61.970 61.300 -0.005 0.000 1.410 241 I CB 0.503 38.504 38.000 0.002 0.000 1.392 241 I HN 0.689 nan 8.210 nan 0.000 0.545 242 D N 3.713 124.128 120.400 0.026 0.000 3.041 242 D HA -0.162 4.478 4.640 0.000 0.000 0.220 242 D C 0.321 176.615 176.300 -0.010 0.000 1.157 242 D CA 0.956 54.973 54.000 0.028 0.000 0.876 242 D CB -1.071 39.742 40.800 0.021 0.000 1.107 242 D HN 0.654 nan 8.370 nan 0.000 0.422 243 A N 0.217 123.017 122.820 -0.034 0.000 2.520 243 A HA 0.341 4.661 4.320 0.000 0.000 0.235 243 A C 1.624 179.155 177.584 -0.088 0.000 1.065 243 A CA 1.131 53.131 52.037 -0.061 0.000 0.764 243 A CB 0.333 19.286 19.000 -0.077 0.000 1.002 243 A HN 0.361 nan 8.150 nan 0.000 0.502 244 T N -1.011 113.486 114.554 -0.094 0.000 3.069 244 T HA 0.233 4.583 4.350 0.000 0.000 0.252 244 T C 1.316 175.909 174.700 -0.179 0.000 1.053 244 T CA 0.766 62.793 62.100 -0.122 0.000 0.964 244 T CB 0.172 68.992 68.868 -0.081 0.000 1.005 244 T HN 0.884 nan 8.240 nan 0.000 0.532 245 G N 0.540 109.229 108.800 -0.186 0.000 2.920 245 G HA2 0.464 4.424 3.960 0.000 0.000 0.208 245 G HA3 0.464 4.424 3.960 0.000 0.000 0.208 245 G C 0.803 175.406 174.900 -0.495 0.000 1.159 245 G CA 0.201 45.173 45.100 -0.212 0.000 0.784 245 G HN 0.660 nan 8.290 nan 0.000 0.535 246 G N 0.240 108.612 108.800 -0.712 0.000 3.441 246 G HA2 0.044 4.004 3.960 0.000 0.000 0.195 246 G HA3 0.044 4.004 3.960 0.000 0.000 0.195 246 G C 1.165 175.018 174.900 -1.745 0.000 1.633 246 G CA 0.389 44.534 45.100 -1.591 0.000 0.895 246 G HN 0.150 nan 8.290 nan 0.000 0.654 247 N N 0.695 118.677 118.700 -1.197 0.000 2.331 247 N HA -0.100 4.640 4.740 0.000 0.000 0.180 247 N C 0.577 175.933 175.510 -0.257 0.000 1.019 247 N CA 0.453 53.215 53.050 -0.481 0.000 0.881 247 N CB -0.162 38.261 38.487 -0.107 0.000 0.972 247 N HN 0.262 nan 8.380 nan 0.000 0.435 248 N N 1.603 120.155 118.700 -0.247 0.000 3.103 248 N HA 0.019 4.759 4.740 0.000 0.000 0.305 248 N C -1.153 174.279 175.510 -0.129 0.000 1.232 248 N CA 0.110 53.087 53.050 -0.121 0.000 1.190 248 N CB -0.124 38.323 38.487 -0.067 0.000 1.461 248 N HN 0.282 nan 8.380 nan 0.000 0.538 249 Q N 0.659 120.388 119.800 -0.118 0.000 2.345 249 Q HA 0.401 4.741 4.340 0.000 0.000 0.268 249 Q C -2.213 173.765 176.000 -0.038 0.000 1.054 249 Q CA -2.047 53.705 55.803 -0.085 0.000 0.835 249 Q CB 1.763 30.446 28.738 -0.092 0.000 1.339 249 Q HN 0.323 nan 8.270 nan 0.000 0.447 250 P HA 0.038 nan 4.420 nan 0.000 0.220 250 P C -1.432 175.868 177.300 0.000 0.000 1.806 250 P CA 0.049 63.143 63.100 -0.011 0.000 0.976 250 P CB -0.329 31.363 31.700 -0.012 0.000 1.952 251 N N 0.685 119.389 118.700 0.007 0.000 2.890 251 N HA 0.456 5.196 4.740 0.000 0.000 0.317 251 N C -0.194 175.330 175.510 0.022 0.000 1.355 251 N CA -1.447 51.613 53.050 0.017 0.000 0.803 251 N CB 0.224 38.726 38.487 0.026 0.000 1.465 251 N HN 0.029 nan 8.380 nan 0.000 0.591 252 I N -2.086 118.499 120.570 0.026 0.000 2.575 252 I HA 0.509 4.679 4.170 0.000 0.000 0.285 252 I C -2.514 173.626 176.117 0.037 0.000 1.085 252 I CA -1.468 59.849 61.300 0.029 0.000 1.403 252 I CB 0.532 38.548 38.000 0.027 0.000 1.409 252 I HN 0.448 nan 8.210 nan 0.000 0.557 253 P HA 0.459 nan 4.420 nan 0.000 0.281 253 P C -1.428 175.908 177.300 0.060 0.000 1.281 253 P CA -0.240 62.893 63.100 0.055 0.000 0.811 253 P CB 1.010 32.742 31.700 0.055 0.000 1.154 254 D N -1.142 119.305 120.400 0.078 0.000 2.661 254 D HA 0.375 5.015 4.640 0.000 0.000 0.228 254 D C 0.805 177.182 176.300 0.129 0.000 1.183 254 D CA -0.620 53.432 54.000 0.087 0.000 0.844 254 D CB 1.873 42.717 40.800 0.073 0.000 1.555 254 D HN 0.098 nan 8.370 nan 0.000 0.453 255 I N 1.783 122.434 120.570 0.135 0.000 2.585 255 I HA 0.035 4.205 4.170 0.000 0.000 0.254 255 I C -1.010 175.255 176.117 0.247 0.000 1.129 255 I CA -0.080 61.333 61.300 0.188 0.000 1.455 255 I CB -0.373 37.719 38.000 0.154 0.000 1.111 255 I HN 0.326 nan 8.210 nan 0.000 0.433 256 P HA -0.170 nan 4.420 nan 0.000 0.218 256 P C 1.438 178.883 177.300 0.242 0.000 1.148 256 P CA 1.552 64.763 63.100 0.184 0.000 0.822 256 P CB -0.049 31.716 31.700 0.108 0.000 0.784 257 A N -0.767 122.195 122.820 0.236 0.000 2.019 257 A HA -0.249 4.071 4.320 0.000 0.000 0.219 257 A C 2.192 180.059 177.584 0.471 0.000 1.164 257 A CA 1.780 54.000 52.037 0.306 0.000 0.644 257 A CB -1.740 17.308 19.000 0.081 0.000 0.805 257 A HN 0.206 nan 8.150 nan 0.000 0.449 258 H N -0.210 119.083 119.070 0.372 0.000 2.491 258 H HA 0.093 4.649 4.556 0.000 0.000 0.290 258 H C 1.145 176.847 175.328 0.624 0.000 1.050 258 H CA 1.404 57.770 56.048 0.531 0.000 1.309 258 H CB -0.119 29.883 29.762 0.401 0.000 1.392 258 H HN 0.399 nan 8.280 nan 0.000 0.554 259 L N -0.978 120.455 121.223 0.350 0.000 2.700 259 L HA 0.129 4.469 4.340 0.000 0.000 0.234 259 L C -0.084 176.907 176.870 0.201 0.000 1.156 259 L CA -0.206 54.742 54.840 0.180 0.000 0.946 259 L CB 0.271 42.432 42.059 0.169 0.000 1.216 259 L HN 0.331 nan 8.230 nan 0.000 0.493 260 W N 0.465 121.737 121.300 -0.048 0.000 2.481 260 W HA 0.301 4.961 4.660 0.000 0.000 0.285 260 W C -1.850 174.308 176.519 -0.602 0.000 1.017 260 W CA -0.469 56.739 57.345 -0.228 0.000 1.499 260 W CB 1.195 30.532 29.460 -0.205 0.000 1.381 260 W HN -0.057 nan 8.180 nan 0.000 0.390 261 Y N 6.308 126.311 120.300 -0.495 0.000 2.805 261 Y HA 0.201 4.751 4.550 0.000 0.000 0.339 261 Y C 0.252 175.907 175.900 -0.408 0.000 1.012 261 Y CA -0.220 57.646 58.100 -0.391 0.000 1.262 261 Y CB -0.017 38.384 38.460 -0.099 0.000 1.100 261 Y HN 0.358 nan 8.280 nan 0.000 0.559 262 F N -0.647 119.018 119.950 -0.476 0.000 2.498 262 F HA -0.252 4.275 4.527 0.000 0.000 0.563 262 F C 0.985 176.358 175.800 -0.712 0.000 0.514 262 F CA 1.102 58.860 58.000 -0.403 0.000 1.189 262 F CB -1.409 37.418 39.000 -0.288 0.000 1.924 262 F HN 0.576 nan 8.300 nan 0.000 0.261 263 G N -0.797 107.268 108.800 -1.226 0.000 2.328 263 G HA2 0.484 4.444 3.960 0.000 0.000 0.295 263 G HA3 0.484 4.444 3.960 0.000 0.000 0.295 263 G C -1.743 172.251 174.900 -1.509 0.000 1.413 263 G CA -0.785 43.275 45.100 -1.733 0.000 0.817 263 G HN 0.193 nan 8.290 nan 0.000 0.546 264 L N 0.443 121.013 121.223 -1.089 0.000 2.525 264 L HA 0.627 4.967 4.340 0.000 0.000 0.278 264 L C 0.356 177.021 176.870 -0.342 0.000 1.218 264 L CA 0.188 54.812 54.840 -0.359 0.000 0.878 264 L CB 0.703 42.742 42.059 -0.032 0.000 1.127 264 L HN 0.578 nan 8.230 nan 0.000 0.492 265 I N 2.376 122.755 120.570 -0.318 0.000 2.692 265 I HA 0.556 4.726 4.170 0.000 0.000 0.293 265 I C 0.608 176.342 176.117 -0.639 0.000 1.200 265 I CA 0.337 61.355 61.300 -0.471 0.000 1.036 265 I CB 1.819 39.465 38.000 -0.590 0.000 1.258 265 I HN 0.639 nan 8.210 nan 0.000 0.421 266 G N 3.393 111.626 108.800 -0.946 0.000 2.175 266 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 266 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 266 G C 0.500 174.933 174.900 -0.779 0.000 0.982 266 G CA 0.584 44.753 45.100 -1.552 0.000 0.641 266 G HN 0.925 nan 8.290 nan 0.000 0.527 267 T N -3.186 111.125 114.554 -0.406 0.000 3.010 267 T HA 0.400 4.750 4.350 0.000 0.000 0.257 267 T C 1.350 176.000 174.700 -0.084 0.000 1.020 267 T CA 0.576 62.575 62.100 -0.169 0.000 0.938 267 T CB 0.285 69.098 68.868 -0.091 0.000 1.049 267 T HN 0.948 nan 8.240 nan 0.000 0.522 268 c N 3.759 122.316 118.600 -0.072 0.000 2.653 268 c HA 0.492 5.062 4.570 0.000 0.000 0.421 268 c C 0.626 174.750 174.090 0.057 0.000 1.334 268 c CA -0.801 55.536 56.329 0.013 0.000 1.885 268 c CB -1.314 41.228 42.510 0.053 0.000 2.645 268 c HN 0.398 nan 8.230 nan 0.000 0.601 269 L N 0.000 121.248 121.223 0.042 0.000 2.949 269 L HA 0.000 4.340 4.340 0.000 0.000 0.249 269 L CA 0.000 54.869 54.840 0.048 0.000 0.813 269 L CB 0.000 42.077 42.059 0.030 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502