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 1vs7_1_C DATA FIRST_RESID 1 DATA SEQUENCE GQKVHPNGIR LGIVKPWNST WFANTKEFAD NLDSDFKVRQ YLTKELAKAS DATA SEQUENCE VSRIVIERPA KSIRVTIHTA RPGIVIGKKG EDVEKLRKVV ADIAGVPAQI DATA SEQUENCE NIAEVRKPEL DAKLVADSIT SQLERRVMFR RAMKRAVQNA MRLGAKGIKV DATA SEQUENCE EVSGRLGGAE IARTEWYREG RVPLHTLRAD IDYNTSEAHT TYGVIGVKVW DATA SEQUENCE IFKGEI 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.891 174.900 -0.015 0.000 0.946 1 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 2 Q N 0.307 120.091 119.800 -0.026 0.000 2.885 2 Q HA 0.792 5.132 4.340 -0.000 0.000 0.353 2 Q C -0.728 175.240 176.000 -0.053 0.000 0.784 2 Q CA -1.120 54.661 55.803 -0.036 0.000 0.840 2 Q CB 0.476 29.188 28.738 -0.043 0.000 1.306 2 Q HN 0.725 nan 8.270 nan 0.000 0.510 3 K N -0.306 120.048 120.400 -0.076 0.000 6.357 3 K HA -0.079 4.241 4.320 -0.000 0.000 0.664 3 K C -0.620 175.932 176.600 -0.080 0.000 1.803 3 K CA 0.253 56.471 56.287 -0.116 0.000 1.595 3 K CB -0.964 31.441 32.500 -0.159 0.000 1.816 3 K HN 0.442 nan 8.250 nan 0.000 0.323 4 V N 3.435 123.303 119.914 -0.076 0.000 3.139 4 V HA -0.032 4.088 4.120 -0.000 0.000 0.307 4 V C 0.691 176.789 176.094 0.007 0.000 1.095 4 V CA 0.071 62.357 62.300 -0.022 0.000 1.160 4 V CB 0.750 32.560 31.823 -0.022 0.000 1.003 4 V HN 0.643 nan 8.190 nan 0.000 0.489 5 H N 7.612 126.646 119.070 -0.060 0.000 3.187 5 H HA 0.077 4.633 4.556 -0.000 0.000 0.286 5 H C -1.386 173.874 175.328 -0.113 0.000 0.944 5 H CA -0.907 55.089 56.048 -0.087 0.000 1.429 5 H CB 0.943 30.710 29.762 0.008 0.000 1.483 5 H HN 0.558 nan 8.280 nan 0.000 0.555 6 P HA -0.127 nan 4.420 nan 0.000 0.236 6 P C 0.249 177.582 177.300 0.055 0.000 1.172 6 P CA 1.052 64.161 63.100 0.016 0.000 0.759 6 P CB 0.382 32.077 31.700 -0.008 0.000 0.843 7 N N -0.018 118.688 118.700 0.010 0.000 2.646 7 N HA 0.056 4.796 4.740 -0.000 0.000 0.214 7 N C 2.064 177.470 175.510 -0.173 0.000 1.042 7 N CA 0.902 53.892 53.050 -0.098 0.000 0.925 7 N CB -0.820 37.597 38.487 -0.117 0.000 1.383 7 N HN -0.101 nan 8.380 nan 0.000 0.439 8 G N 0.379 108.966 108.800 -0.355 0.000 2.527 8 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 8 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 8 G C 1.309 176.193 174.900 -0.025 0.000 1.117 8 G CA 0.868 45.882 45.100 -0.143 0.000 0.759 8 G HN 0.388 nan 8.290 nan 0.000 0.556 9 I N -0.421 120.129 120.570 -0.034 0.000 2.585 9 I HA 0.184 4.354 4.170 -0.000 0.000 0.254 9 I C 1.970 178.081 176.117 -0.010 0.000 1.129 9 I CA 0.321 61.615 61.300 -0.010 0.000 1.455 9 I CB 0.070 38.056 38.000 -0.022 0.000 1.111 9 I HN -0.099 nan 8.210 nan 0.000 0.433 10 R N 0.692 121.179 120.500 -0.022 0.000 2.313 10 R HA 0.194 4.534 4.340 -0.000 0.000 0.199 10 R C 1.959 178.218 176.300 -0.069 0.000 0.958 10 R CA 0.151 56.231 56.100 -0.033 0.000 1.047 10 R CB -0.811 29.475 30.300 -0.023 0.000 0.955 10 R HN 0.413 nan 8.270 nan 0.000 0.481 11 L N -0.306 120.900 121.223 -0.029 0.000 2.171 11 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 11 L C 1.984 178.691 176.870 -0.271 0.000 1.084 11 L CA 1.925 56.746 54.840 -0.032 0.000 0.771 11 L CB -0.520 41.724 42.059 0.307 0.000 0.890 11 L HN 0.320 nan 8.230 nan 0.000 0.437 12 G N -1.342 107.374 108.800 -0.141 0.000 2.784 12 G HA2 0.182 4.142 3.960 -0.000 0.000 0.208 12 G HA3 0.182 4.142 3.960 -0.000 0.000 0.208 12 G C 0.661 175.470 174.900 -0.153 0.000 1.120 12 G CA -0.267 44.724 45.100 -0.182 0.000 0.774 12 G HN 0.085 nan 8.290 nan 0.000 0.528 13 I N 2.413 122.920 120.570 -0.105 0.000 2.321 13 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 13 I C 1.312 177.383 176.117 -0.076 0.000 0.998 13 I CA -1.344 59.912 61.300 -0.072 0.000 1.227 13 I CB 0.522 38.502 38.000 -0.035 0.000 1.368 13 I HN 0.244 nan 8.210 nan 0.000 0.466 14 V N 2.736 122.607 119.914 -0.071 0.000 5.176 14 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 14 V C -0.093 175.958 176.094 -0.072 0.000 0.665 14 V CA 1.134 63.400 62.300 -0.057 0.000 0.654 14 V CB -2.214 29.601 31.823 -0.013 0.000 0.440 14 V HN 1.068 nan 8.190 nan 0.000 0.806 15 K N 1.908 122.225 120.400 -0.139 0.000 2.610 15 K HA 0.600 4.920 4.320 -0.000 0.000 0.274 15 K C -2.273 174.140 176.600 -0.311 0.000 1.049 15 K CA -0.714 55.477 56.287 -0.161 0.000 0.945 15 K CB 2.328 34.755 32.500 -0.120 0.000 1.313 15 K HN 0.355 nan 8.250 nan 0.000 0.463 16 P HA 0.316 nan 4.420 nan 0.000 0.307 16 P C -0.716 176.400 177.300 -0.308 0.000 1.306 16 P CA -0.379 62.529 63.100 -0.320 0.000 0.742 16 P CB 0.511 32.142 31.700 -0.115 0.000 1.349 17 W N -0.053 121.244 121.300 -0.005 0.000 2.656 17 W HA 0.204 4.864 4.660 0.000 0.000 0.327 17 W C 0.643 177.161 176.519 -0.001 0.000 1.041 17 W CA -0.405 56.932 57.345 -0.013 0.000 1.229 17 W CB 0.796 30.241 29.460 -0.025 0.000 1.397 17 W HN 0.293 nan 8.180 nan 0.000 0.479 18 N N 1.257 120.089 118.700 0.220 0.000 2.666 18 N HA -0.105 4.635 4.740 -0.000 0.000 0.194 18 N C -0.025 175.571 175.510 0.143 0.000 1.220 18 N CA 0.683 53.799 53.050 0.109 0.000 0.928 18 N CB 0.211 38.721 38.487 0.038 0.000 0.997 18 N HN 0.092 nan 8.380 nan 0.000 0.447 19 S N -0.803 115.025 115.700 0.214 0.000 2.382 19 S HA 0.106 4.576 4.470 -0.000 0.000 0.228 19 S C -1.147 173.581 174.600 0.212 0.000 0.996 19 S CA -0.697 57.674 58.200 0.285 0.000 1.094 19 S CB 0.578 63.992 63.200 0.356 0.000 1.209 19 S HN 0.098 nan 8.310 nan 0.000 0.420 20 T N 6.487 121.215 114.554 0.290 0.000 2.788 20 T HA 0.762 5.112 4.350 -0.000 0.000 0.296 20 T C -0.813 174.062 174.700 0.292 0.000 1.009 20 T CA -0.251 61.959 62.100 0.184 0.000 0.949 20 T CB 0.092 69.108 68.868 0.246 0.000 0.946 20 T HN 0.684 nan 8.240 nan 0.000 0.453 21 W N 3.574 124.929 121.300 0.091 0.000 2.895 21 W HA 0.624 5.284 4.660 -0.000 0.000 0.377 21 W C -2.573 174.049 176.519 0.171 0.000 1.191 21 W CA -1.701 55.710 57.345 0.109 0.000 1.179 21 W CB 0.612 30.094 29.460 0.035 0.000 1.469 21 W HN 0.500 nan 8.180 nan 0.000 0.577 22 F N 1.449 121.618 119.950 0.365 0.000 2.551 22 F HA 0.759 5.286 4.527 -0.000 0.000 0.316 22 F C -0.444 175.605 175.800 0.416 0.000 1.089 22 F CA -0.421 57.730 58.000 0.251 0.000 0.915 22 F CB 1.802 40.896 39.000 0.156 0.000 1.186 22 F HN 0.654 nan 8.300 nan 0.000 0.456 23 A N 3.779 126.692 122.820 0.155 0.000 2.594 23 A HA 0.570 4.890 4.320 -0.000 0.000 0.295 23 A C -1.876 175.792 177.584 0.141 0.000 1.071 23 A CA -0.812 51.442 52.037 0.362 0.000 0.685 23 A CB 1.552 20.926 19.000 0.623 0.000 1.285 23 A HN 0.663 nan 8.150 nan 0.000 0.405 24 N N 0.942 119.758 118.700 0.192 0.000 2.706 24 N HA 0.488 5.228 4.740 -0.000 0.000 0.240 24 N C 0.700 176.252 175.510 0.069 0.000 1.039 24 N CA 0.977 54.084 53.050 0.095 0.000 0.888 24 N CB 0.424 39.006 38.487 0.158 0.000 1.128 24 N HN 0.790 nan 8.380 nan 0.000 0.512 25 T N 0.764 115.323 114.554 0.007 0.000 13.199 25 T HA -0.453 3.897 4.350 -0.000 0.000 0.419 25 T C 1.331 176.081 174.700 0.083 0.000 1.441 25 T CA 2.219 64.325 62.100 0.011 0.000 2.362 25 T CB -1.065 67.793 68.868 -0.017 0.000 2.811 25 T HN 0.719 nan 8.240 nan 0.000 0.634 26 K N 3.116 123.554 120.400 0.064 0.000 2.520 26 K HA -0.093 4.227 4.320 -0.000 0.000 0.197 26 K C 1.728 178.376 176.600 0.079 0.000 1.044 26 K CA 2.117 58.440 56.287 0.060 0.000 0.938 26 K CB -0.186 32.341 32.500 0.046 0.000 0.767 26 K HN 0.724 nan 8.250 nan 0.000 0.481 27 E N -0.355 119.922 120.200 0.128 0.000 2.332 27 E HA 0.058 4.408 4.350 -0.000 0.000 0.202 27 E C 1.380 178.085 176.600 0.176 0.000 0.877 27 E CA -0.202 56.276 56.400 0.130 0.000 0.979 27 E CB -0.178 29.617 29.700 0.157 0.000 0.969 27 E HN 0.098 nan 8.360 nan 0.000 0.495 28 F N 2.494 122.499 119.950 0.091 0.000 2.015 28 F HA -0.315 4.212 4.527 -0.000 0.000 0.297 28 F C 2.464 178.314 175.800 0.083 0.000 1.141 28 F CA 1.997 60.090 58.000 0.154 0.000 1.192 28 F CB -0.599 38.420 39.000 0.031 0.000 0.957 28 F HN 0.012 nan 8.300 nan 0.000 0.491 29 A N -0.117 122.834 122.820 0.217 0.000 1.927 29 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 29 A C 1.756 179.323 177.584 -0.029 0.000 1.185 29 A CA 2.521 54.599 52.037 0.068 0.000 0.639 29 A CB -1.253 17.777 19.000 0.050 0.000 0.820 29 A HN 0.570 nan 8.150 nan 0.000 0.451 30 D N -0.584 119.802 120.400 -0.024 0.000 2.103 30 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 30 D C 1.732 177.944 176.300 -0.147 0.000 0.978 30 D CA 1.213 55.170 54.000 -0.071 0.000 0.829 30 D CB -0.415 40.358 40.800 -0.045 0.000 0.981 30 D HN 0.421 nan 8.370 nan 0.000 0.464 31 N N 0.222 118.799 118.700 -0.206 0.000 2.104 31 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 31 N C 1.725 176.989 175.510 -0.410 0.000 1.024 31 N CA 0.595 53.384 53.050 -0.436 0.000 0.853 31 N CB -0.272 37.726 38.487 -0.814 0.000 1.008 31 N HN 0.141 nan 8.380 nan 0.000 0.424 32 L N 0.562 121.615 121.223 -0.283 0.000 2.013 32 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 32 L C 2.187 178.855 176.870 -0.337 0.000 1.073 32 L CA 1.523 56.199 54.840 -0.274 0.000 0.753 32 L CB -0.591 41.248 42.059 -0.367 0.000 0.890 32 L HN 0.368 nan 8.230 nan 0.000 0.432 33 D N -0.081 120.143 120.400 -0.293 0.000 2.106 33 D HA -0.219 4.421 4.640 -0.000 0.000 0.191 33 D C 2.188 178.432 176.300 -0.093 0.000 0.997 33 D CA 2.162 56.042 54.000 -0.200 0.000 0.834 33 D CB 0.160 40.880 40.800 -0.134 0.000 0.956 33 D HN 0.405 nan 8.370 nan 0.000 0.448 34 S N 0.363 115.994 115.700 -0.116 0.000 2.356 34 S HA -0.236 4.233 4.470 -0.000 0.000 0.223 34 S C 1.820 176.360 174.600 -0.101 0.000 1.032 34 S CA 1.663 59.803 58.200 -0.101 0.000 1.005 34 S CB -0.595 62.525 63.200 -0.134 0.000 0.867 34 S HN 0.252 nan 8.310 nan 0.000 0.449 35 D N 0.859 121.188 120.400 -0.117 0.000 2.133 35 D HA -0.157 4.483 4.640 -0.000 0.000 0.192 35 D C 1.527 177.886 176.300 0.099 0.000 1.001 35 D CA 1.401 55.375 54.000 -0.044 0.000 0.844 35 D CB -0.461 40.340 40.800 0.002 0.000 0.944 35 D HN 0.399 nan 8.370 nan 0.000 0.447 36 F N 1.053 120.904 119.950 -0.166 0.000 2.074 36 F HA 0.064 4.591 4.527 -0.000 0.000 0.293 36 F C 2.504 178.127 175.800 -0.295 0.000 1.116 36 F CA 0.848 58.748 58.000 -0.168 0.000 1.212 36 F CB -0.721 38.211 39.000 -0.113 0.000 0.998 36 F HN -0.059 nan 8.300 nan 0.000 0.471 37 K N 0.412 120.734 120.400 -0.130 0.000 2.015 37 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 37 K C 2.045 177.882 176.600 -1.272 0.000 1.052 37 K CA 2.430 58.364 56.287 -0.588 0.000 0.937 37 K CB -1.104 31.269 32.500 -0.211 0.000 0.719 37 K HN 0.314 nan 8.250 nan 0.000 0.446 38 V N -0.227 119.327 119.914 -0.600 0.000 2.453 38 V HA -0.292 3.828 4.120 -0.000 0.000 0.252 38 V C 2.141 178.043 176.094 -0.321 0.000 1.068 38 V CA 1.648 63.728 62.300 -0.366 0.000 1.070 38 V CB -0.736 31.016 31.823 -0.119 0.000 0.664 38 V HN 0.245 nan 8.190 nan 0.000 0.461 39 R N 0.775 121.090 120.500 -0.309 0.000 2.075 39 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 39 R C 2.635 178.820 176.300 -0.192 0.000 1.140 39 R CA 1.980 57.952 56.100 -0.214 0.000 0.928 39 R CB -0.659 29.500 30.300 -0.235 0.000 0.834 39 R HN 0.706 nan 8.270 nan 0.000 0.429 40 Q N 0.461 120.106 119.800 -0.258 0.000 2.152 40 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 40 Q C 2.039 178.092 176.000 0.088 0.000 0.985 40 Q CA 1.835 57.580 55.803 -0.097 0.000 0.863 40 Q CB -0.724 27.979 28.738 -0.058 0.000 0.904 40 Q HN 0.637 nan 8.270 nan 0.000 0.422 41 Y N 0.300 120.594 120.300 -0.010 0.000 2.263 41 Y HA -0.055 4.495 4.550 -0.000 0.000 0.292 41 Y C 2.428 178.321 175.900 -0.011 0.000 1.130 41 Y CA -0.270 57.825 58.100 -0.008 0.000 1.179 41 Y CB -0.048 38.409 38.460 -0.005 0.000 0.998 41 Y HN 0.018 nan 8.280 nan 0.000 0.532 42 L N 0.739 122.027 121.223 0.107 0.000 2.353 42 L HA -0.149 4.191 4.340 -0.000 0.000 0.220 42 L C 2.348 179.236 176.870 0.031 0.000 1.133 42 L CA 2.234 57.104 54.840 0.051 0.000 0.798 42 L CB -1.276 40.787 42.059 0.007 0.000 0.922 42 L HN 0.476 nan 8.230 nan 0.000 0.445 43 T N -3.952 110.618 114.554 0.026 0.000 2.953 43 T HA -0.132 4.218 4.350 -0.000 0.000 0.247 43 T C 1.944 176.657 174.700 0.022 0.000 1.029 43 T CA 0.487 62.592 62.100 0.009 0.000 1.144 43 T CB 0.003 68.863 68.868 -0.013 0.000 0.870 43 T HN 0.070 nan 8.240 nan 0.000 0.446 44 K N 1.201 121.628 120.400 0.045 0.000 2.025 44 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 44 K C 2.338 178.957 176.600 0.032 0.000 1.049 44 K CA 1.354 57.664 56.287 0.039 0.000 0.933 44 K CB -0.143 32.391 32.500 0.056 0.000 0.714 44 K HN 0.431 nan 8.250 nan 0.000 0.438 45 E N 0.140 120.366 120.200 0.044 0.000 2.331 45 E HA -0.141 4.209 4.350 -0.000 0.000 0.199 45 E C -0.086 176.527 176.600 0.021 0.000 1.008 45 E CA 1.013 57.431 56.400 0.030 0.000 0.843 45 E CB -0.058 29.667 29.700 0.042 0.000 0.761 45 E HN 0.369 nan 8.360 nan 0.000 0.507 46 L N -5.367 115.868 121.223 0.020 0.000 2.409 46 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 46 L C 0.091 176.966 176.870 0.008 0.000 1.346 46 L CA -0.577 54.271 54.840 0.013 0.000 0.848 46 L CB 0.668 42.735 42.059 0.014 0.000 1.006 46 L HN -0.234 nan 8.230 nan 0.000 0.505 47 A N 0.892 123.714 122.820 0.004 0.000 2.115 47 A HA 0.190 4.510 4.320 -0.000 0.000 0.211 47 A C 1.991 179.571 177.584 -0.005 0.000 1.169 47 A CA 0.422 52.457 52.037 -0.003 0.000 0.787 47 A CB 0.109 19.105 19.000 -0.006 0.000 0.858 47 A HN 0.655 nan 8.150 nan 0.000 0.474 48 K N 0.433 120.832 120.400 -0.002 0.000 1.991 48 K HA -0.135 4.185 4.320 -0.000 0.000 0.212 48 K C 2.256 178.854 176.600 -0.003 0.000 1.049 48 K CA 1.481 57.766 56.287 -0.003 0.000 0.932 48 K CB -0.370 32.130 32.500 -0.000 0.000 0.717 48 K HN 0.379 nan 8.250 nan 0.000 0.441 49 A N 1.043 123.863 122.820 -0.000 0.000 1.933 49 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 49 A C 0.405 177.989 177.584 -0.001 0.000 1.175 49 A CA 0.969 53.007 52.037 0.001 0.000 0.628 49 A CB -0.291 18.711 19.000 0.004 0.000 0.814 49 A HN 0.278 nan 8.150 nan 0.000 0.444 50 S N -1.694 114.004 115.700 -0.003 0.000 3.024 50 S HA -0.059 4.411 4.470 -0.000 0.000 0.819 50 S C -0.177 174.422 174.600 -0.002 0.000 0.863 50 S CA 0.176 58.371 58.200 -0.008 0.000 1.423 50 S CB -1.777 61.415 63.200 -0.013 0.000 1.032 50 S HN 1.818 nan 8.310 nan 0.000 0.510 51 V N 1.596 121.508 119.914 -0.002 0.000 2.785 51 V HA 0.808 4.928 4.120 -0.000 0.000 0.300 51 V C 1.241 177.336 176.094 0.002 0.000 1.062 51 V CA 0.248 62.556 62.300 0.013 0.000 1.029 51 V CB 1.868 33.700 31.823 0.014 0.000 1.024 51 V HN 1.304 nan 8.190 nan 0.000 0.477 52 S N 1.895 117.613 115.700 0.030 0.000 2.548 52 S HA 0.417 4.887 4.470 -0.000 0.000 0.215 52 S C 0.614 175.178 174.600 -0.059 0.000 0.976 52 S CA -0.158 58.045 58.200 0.006 0.000 0.908 52 S CB -0.189 63.046 63.200 0.058 0.000 0.781 52 S HN 0.913 nan 8.310 nan 0.000 0.519 53 R N -1.057 119.388 120.500 -0.090 0.000 3.067 53 R HA 0.491 4.831 4.340 -0.000 0.000 0.276 53 R C -2.334 173.871 176.300 -0.159 0.000 0.940 53 R CA -0.435 55.546 56.100 -0.197 0.000 0.816 53 R CB 0.565 30.618 30.300 -0.412 0.000 1.501 53 R HN 0.277 nan 8.270 nan 0.000 0.478 54 I N 1.645 122.111 120.570 -0.173 0.000 2.672 54 I HA 0.204 4.374 4.170 -0.000 0.000 0.274 54 I C -1.590 174.495 176.117 -0.053 0.000 1.349 54 I CA -0.661 60.593 61.300 -0.076 0.000 1.149 54 I CB 1.189 39.155 38.000 -0.056 0.000 1.435 54 I HN 0.400 nan 8.210 nan 0.000 0.444 55 V N 4.811 124.719 119.914 -0.009 0.000 2.481 55 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 55 V C -0.251 175.888 176.094 0.074 0.000 1.042 55 V CA -0.373 61.955 62.300 0.047 0.000 0.928 55 V CB 1.502 33.372 31.823 0.078 0.000 0.986 55 V HN 0.515 nan 8.190 nan 0.000 0.462 56 I N 3.755 124.385 120.570 0.100 0.000 2.388 56 I HA 0.451 4.621 4.170 -0.000 0.000 0.281 56 I C 0.129 176.335 176.117 0.149 0.000 1.046 56 I CA 0.033 61.378 61.300 0.076 0.000 1.187 56 I CB 1.064 39.071 38.000 0.012 0.000 1.351 56 I HN 0.851 nan 8.210 nan 0.000 0.472 57 E N 6.859 127.134 120.200 0.125 0.000 2.073 57 E HA 0.417 4.767 4.350 -0.000 0.000 0.269 57 E C -0.539 176.119 176.600 0.096 0.000 0.917 57 E CA -0.808 55.695 56.400 0.172 0.000 0.757 57 E CB 0.654 30.448 29.700 0.155 0.000 1.111 57 E HN 0.475 nan 8.360 nan 0.000 0.410 58 R N 4.980 125.529 120.500 0.082 0.000 2.275 58 R HA 0.452 4.792 4.340 -0.000 0.000 0.326 58 R C -2.441 173.908 176.300 0.081 0.000 0.973 58 R CA -1.611 54.495 56.100 0.009 0.000 0.854 58 R CB 1.302 31.506 30.300 -0.159 0.000 1.156 58 R HN 0.295 nan 8.270 nan 0.000 0.487 59 P HA 0.104 nan 4.420 nan 0.000 0.343 59 P C -0.323 177.014 177.300 0.062 0.000 1.358 59 P CA -0.498 62.651 63.100 0.082 0.000 0.802 59 P CB 0.296 32.034 31.700 0.064 0.000 1.886 60 A N 0.010 122.861 122.820 0.052 0.000 2.526 60 A HA -0.003 4.317 4.320 -0.000 0.000 0.287 60 A C 0.707 178.306 177.584 0.025 0.000 1.232 60 A CA 0.265 52.326 52.037 0.040 0.000 0.900 60 A CB -1.623 17.396 19.000 0.032 0.000 1.077 60 A HN 0.485 nan 8.150 nan 0.000 0.535 61 K N 0.768 121.180 120.400 0.020 0.000 2.971 61 K HA -0.197 4.122 4.320 -0.000 0.000 0.265 61 K C 0.365 176.960 176.600 -0.007 0.000 1.052 61 K CA 1.223 57.511 56.287 0.002 0.000 0.780 61 K CB -1.740 30.763 32.500 0.005 0.000 1.214 61 K HN 0.684 nan 8.250 nan 0.000 0.478 62 S N -0.277 115.421 115.700 -0.004 0.000 2.837 62 S HA 0.834 5.304 4.470 -0.000 0.000 0.314 62 S C -0.374 174.213 174.600 -0.021 0.000 1.098 62 S CA -0.737 57.459 58.200 -0.006 0.000 0.903 62 S CB 2.195 65.400 63.200 0.008 0.000 1.310 62 S HN 0.347 nan 8.310 nan 0.000 0.581 63 I N 0.733 121.294 120.570 -0.014 0.000 2.763 63 I HA 0.210 4.380 4.170 -0.000 0.000 0.279 63 I C 0.321 176.436 176.117 -0.003 0.000 1.495 63 I CA -0.324 60.962 61.300 -0.024 0.000 1.125 63 I CB 0.773 38.735 38.000 -0.064 0.000 1.467 63 I HN 0.535 nan 8.210 nan 0.000 0.423 64 R N 4.038 124.548 120.500 0.017 0.000 2.092 64 R HA 0.039 4.379 4.340 -0.000 0.000 0.226 64 R C 0.572 176.885 176.300 0.023 0.000 1.140 64 R CA 1.907 58.023 56.100 0.027 0.000 0.910 64 R CB -0.132 30.196 30.300 0.047 0.000 0.822 64 R HN 0.626 nan 8.270 nan 0.000 0.433 65 V N 0.946 120.877 119.914 0.028 0.000 6.548 65 V HA -0.180 3.940 4.120 -0.000 0.000 0.355 65 V C -0.578 175.544 176.094 0.046 0.000 0.393 65 V CA 0.923 63.238 62.300 0.025 0.000 0.714 65 V CB -2.489 29.340 31.823 0.010 0.000 0.276 65 V HN 0.449 nan 8.190 nan 0.000 1.300 66 T N 2.713 117.309 114.554 0.070 0.000 2.759 66 T HA 0.395 4.745 4.350 -0.000 0.000 0.273 66 T C 0.019 174.814 174.700 0.158 0.000 0.938 66 T CA 0.430 62.590 62.100 0.101 0.000 1.197 66 T CB 0.536 69.477 68.868 0.122 0.000 0.887 66 T HN 0.497 nan 8.240 nan 0.000 0.540 67 I N 4.030 124.679 120.570 0.132 0.000 2.385 67 I HA 0.282 4.452 4.170 -0.000 0.000 0.294 67 I C 0.229 176.482 176.117 0.228 0.000 0.988 67 I CA -0.549 60.843 61.300 0.154 0.000 1.265 67 I CB 0.795 38.838 38.000 0.072 0.000 1.388 67 I HN 0.612 nan 8.210 nan 0.000 0.480 68 H N 4.798 123.867 119.070 -0.003 0.000 2.496 68 H HA 0.642 5.198 4.556 -0.000 0.000 0.342 68 H C -0.710 174.613 175.328 -0.007 0.000 1.170 68 H CA -0.908 55.137 56.048 -0.004 0.000 1.274 68 H CB 1.479 31.239 29.762 -0.004 0.000 1.538 68 H HN 0.519 nan 8.280 nan 0.000 0.542 69 T N 0.258 114.868 114.554 0.093 0.000 2.942 69 T HA 0.260 4.610 4.350 -0.000 0.000 0.327 69 T C 0.380 175.096 174.700 0.026 0.000 1.360 69 T CA -0.499 61.629 62.100 0.046 0.000 1.055 69 T CB 1.675 70.557 68.868 0.024 0.000 1.261 69 T HN 0.694 nan 8.240 nan 0.000 0.485 70 A N 1.935 124.766 122.820 0.019 0.000 2.275 70 A HA 0.361 4.681 4.320 -0.000 0.000 0.212 70 A C 0.771 178.357 177.584 0.003 0.000 1.201 70 A CA 0.060 52.102 52.037 0.010 0.000 0.843 70 A CB -0.218 18.787 19.000 0.008 0.000 0.873 70 A HN 0.685 nan 8.150 nan 0.000 0.492 71 R N -1.392 119.110 120.500 0.002 0.000 3.146 71 R HA 0.146 4.486 4.340 -0.000 0.000 0.235 71 R C -3.048 173.251 176.300 -0.001 0.000 1.624 71 R CA -0.762 55.337 56.100 -0.001 0.000 0.995 71 R CB -0.356 29.944 30.300 -0.000 0.000 1.490 71 R HN 0.009 nan 8.270 nan 0.000 0.434 72 P HA -0.041 nan 4.420 nan 0.000 0.244 72 P C 1.134 178.433 177.300 -0.003 0.000 1.211 72 P CA 0.979 64.076 63.100 -0.004 0.000 0.760 72 P CB 0.357 32.051 31.700 -0.010 0.000 0.961 73 G N 1.714 110.512 108.800 -0.002 0.000 2.587 73 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 73 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 73 G C 1.437 176.337 174.900 -0.001 0.000 1.240 73 G CA 0.618 45.717 45.100 -0.002 0.000 0.794 73 G HN 0.360 nan 8.290 nan 0.000 0.580 74 I N 0.676 121.246 120.570 0.000 0.000 2.286 74 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 74 I C 2.675 178.794 176.117 0.003 0.000 1.115 74 I CA 0.966 62.266 61.300 0.001 0.000 1.392 74 I CB -0.057 37.944 38.000 0.002 0.000 1.065 74 I HN 0.099 nan 8.210 nan 0.000 0.418 75 V N 1.658 121.574 119.914 0.003 0.000 2.233 75 V HA -0.313 3.807 4.120 -0.000 0.000 0.247 75 V C 2.474 178.570 176.094 0.004 0.000 1.050 75 V CA 1.842 64.145 62.300 0.005 0.000 1.010 75 V CB -0.820 31.006 31.823 0.006 0.000 0.637 75 V HN 0.339 nan 8.190 nan 0.000 0.444 76 I N 0.108 120.679 120.570 0.001 0.000 2.060 76 I HA 0.138 4.307 4.170 -0.000 0.000 0.233 76 I C 1.386 177.503 176.117 0.001 0.000 1.054 76 I CA 2.090 63.390 61.300 0.000 0.000 1.318 76 I CB -1.822 36.177 38.000 -0.002 0.000 1.054 76 I HN 0.598 nan 8.210 nan 0.000 0.395 77 G N 0.908 109.708 108.800 -0.000 0.000 2.712 77 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.683 77 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.683 77 G C -0.266 174.634 174.900 -0.001 0.000 1.320 77 G CA -0.688 44.412 45.100 -0.000 0.000 0.847 77 G HN 0.315 nan 8.290 nan 0.000 0.553 78 K N 1.190 121.590 120.400 -0.001 0.000 2.402 78 K HA 0.170 4.490 4.320 -0.000 0.000 0.279 78 K C 0.804 177.403 176.600 -0.001 0.000 1.082 78 K CA 0.993 57.280 56.287 -0.001 0.000 1.080 78 K CB 0.037 32.537 32.500 -0.001 0.000 0.899 78 K HN 0.725 nan 8.250 nan 0.000 0.469 79 K N 1.141 121.540 120.400 -0.001 0.000 3.160 79 K HA -0.217 4.103 4.320 -0.000 0.000 0.280 79 K C 0.479 177.078 176.600 -0.001 0.000 1.154 79 K CA 0.516 56.802 56.287 -0.001 0.000 0.822 79 K CB -2.064 30.436 32.500 -0.001 0.000 1.239 79 K HN 1.138 nan 8.250 nan 0.000 0.489 80 G N 0.924 109.724 108.800 -0.001 0.000 2.350 80 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.298 80 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.298 80 G C 0.336 175.237 174.900 0.001 0.000 1.037 80 G CA 0.767 45.867 45.100 0.000 0.000 1.074 80 G HN 0.682 nan 8.290 nan 0.000 0.511 81 E N -0.972 119.229 120.200 0.001 0.000 2.364 81 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 81 E C 1.282 177.883 176.600 0.002 0.000 0.990 81 E CA 0.492 56.893 56.400 0.001 0.000 0.886 81 E CB 0.179 29.879 29.700 0.000 0.000 0.866 81 E HN 0.412 nan 8.360 nan 0.000 0.493 82 D N 0.136 120.537 120.400 0.002 0.000 2.349 82 D HA -0.037 4.603 4.640 -0.000 0.000 0.215 82 D C 1.562 177.865 176.300 0.005 0.000 1.016 82 D CA 0.298 54.299 54.000 0.003 0.000 0.870 82 D CB 0.805 41.607 40.800 0.003 0.000 0.917 82 D HN 0.112 nan 8.370 nan 0.000 0.524 83 V N 0.630 120.547 119.914 0.005 0.000 3.052 83 V HA -0.094 4.026 4.120 -0.000 0.000 0.254 83 V C 2.338 178.437 176.094 0.008 0.000 1.100 83 V CA 0.697 63.001 62.300 0.007 0.000 1.112 83 V CB 0.014 31.841 31.823 0.006 0.000 0.738 83 V HN 0.017 nan 8.190 nan 0.000 0.469 84 E N 2.584 122.787 120.200 0.005 0.000 2.012 84 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 84 E C 2.153 178.756 176.600 0.006 0.000 1.007 84 E CA 2.326 58.729 56.400 0.005 0.000 0.816 84 E CB -0.455 29.247 29.700 0.003 0.000 0.762 84 E HN 0.686 nan 8.360 nan 0.000 0.451 85 K N 0.564 120.967 120.400 0.005 0.000 2.127 85 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 85 K C 2.141 178.748 176.600 0.010 0.000 1.047 85 K CA 2.036 58.326 56.287 0.005 0.000 0.927 85 K CB -0.647 31.854 32.500 0.002 0.000 0.716 85 K HN 0.253 nan 8.250 nan 0.000 0.450 86 L N 0.768 122.000 121.223 0.014 0.000 1.937 86 L HA -0.121 4.219 4.340 -0.000 0.000 0.213 86 L C 3.001 179.884 176.870 0.022 0.000 1.077 86 L CA 1.507 56.360 54.840 0.022 0.000 0.758 86 L CB -0.994 41.078 42.059 0.021 0.000 0.888 86 L HN 0.266 nan 8.230 nan 0.000 0.433 87 R N 0.898 121.407 120.500 0.016 0.000 2.154 87 R HA -0.224 4.116 4.340 -0.000 0.000 0.248 87 R C 2.191 178.498 176.300 0.013 0.000 1.155 87 R CA 1.727 57.835 56.100 0.014 0.000 0.979 87 R CB -0.312 29.994 30.300 0.010 0.000 0.869 87 R HN 0.278 nan 8.270 nan 0.000 0.452 88 K N 0.730 121.136 120.400 0.011 0.000 1.980 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 88 K C 2.233 178.840 176.600 0.012 0.000 1.043 88 K CA 1.703 57.995 56.287 0.008 0.000 0.938 88 K CB -0.809 31.693 32.500 0.004 0.000 0.724 88 K HN 0.192 nan 8.250 nan 0.000 0.438 89 V N -0.377 119.547 119.914 0.015 0.000 2.252 89 V HA -0.223 3.897 4.120 -0.000 0.000 0.249 89 V C 2.473 178.595 176.094 0.047 0.000 1.056 89 V CA 2.074 64.386 62.300 0.021 0.000 1.022 89 V CB -1.259 30.576 31.823 0.020 0.000 0.641 89 V HN 0.018 nan 8.190 nan 0.000 0.445 90 V N 1.349 121.297 119.914 0.056 0.000 2.231 90 V HA -0.318 3.802 4.120 -0.000 0.000 0.250 90 V C 3.132 179.246 176.094 0.035 0.000 1.058 90 V CA 2.957 65.292 62.300 0.059 0.000 1.022 90 V CB -1.547 30.297 31.823 0.034 0.000 0.640 90 V HN 0.744 nan 8.190 nan 0.000 0.445 91 A N -0.782 122.048 122.820 0.018 0.000 2.015 91 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 91 A C 1.980 179.570 177.584 0.009 0.000 1.163 91 A CA 1.943 53.983 52.037 0.006 0.000 0.646 91 A CB -0.625 18.376 19.000 0.002 0.000 0.806 91 A HN 0.594 nan 8.150 nan 0.000 0.448 92 D N -0.511 119.898 120.400 0.014 0.000 2.144 92 D HA -0.089 4.551 4.640 -0.000 0.000 0.200 92 D C 1.592 177.902 176.300 0.016 0.000 0.978 92 D CA 1.013 55.019 54.000 0.009 0.000 0.833 92 D CB -0.089 40.713 40.800 0.004 0.000 0.961 92 D HN 0.360 nan 8.370 nan 0.000 0.470 93 I N 0.633 121.227 120.570 0.040 0.000 2.193 93 I HA -0.006 4.164 4.170 -0.000 0.000 0.240 93 I C 1.132 177.271 176.117 0.038 0.000 1.084 93 I CA 0.630 61.970 61.300 0.066 0.000 1.365 93 I CB -0.430 37.673 38.000 0.172 0.000 1.064 93 I HN -0.080 nan 8.210 nan 0.000 0.410 94 A N 0.939 123.771 122.820 0.020 0.000 2.506 94 A HA 0.561 4.881 4.320 -0.000 0.000 0.320 94 A C 0.868 178.441 177.584 -0.017 0.000 1.424 94 A CA -0.248 51.781 52.037 -0.015 0.000 1.044 94 A CB -0.919 18.054 19.000 -0.044 0.000 1.140 94 A HN 0.358 nan 8.150 nan 0.000 0.538 95 G N 2.099 110.890 108.800 -0.014 0.000 2.513 95 G HA2 0.415 4.375 3.960 -0.000 0.000 0.290 95 G HA3 0.415 4.375 3.960 -0.000 0.000 0.290 95 G C 0.110 175.000 174.900 -0.017 0.000 0.708 95 G CA 1.031 46.124 45.100 -0.013 0.000 2.012 95 G HN 1.832 nan 8.290 nan 0.000 0.493 96 V N -1.207 118.697 119.914 -0.016 0.000 3.121 96 V HA 0.439 4.559 4.120 -0.000 0.000 0.263 96 V C -2.728 173.358 176.094 -0.013 0.000 1.795 96 V CA -2.234 60.056 62.300 -0.016 0.000 0.979 96 V CB 1.691 33.498 31.823 -0.026 0.000 1.335 96 V HN 0.287 nan 8.190 nan 0.000 0.462 97 P HA 0.408 nan 4.420 nan 0.000 0.267 97 P C -0.435 176.861 177.300 -0.007 0.000 1.209 97 P CA 0.635 63.733 63.100 -0.004 0.000 0.763 97 P CB 1.143 32.843 31.700 -0.001 0.000 0.816 98 A N 4.153 126.971 122.820 -0.004 0.000 2.285 98 A HA 0.337 4.657 4.320 -0.000 0.000 0.310 98 A C 0.560 178.146 177.584 0.003 0.000 1.266 98 A CA -0.655 51.380 52.037 -0.004 0.000 0.832 98 A CB 0.712 19.710 19.000 -0.004 0.000 1.163 98 A HN 0.532 nan 8.150 nan 0.000 0.499 99 Q N 0.296 120.100 119.800 0.006 0.000 2.319 99 Q HA 0.648 4.988 4.340 -0.000 0.000 0.173 99 Q C -0.760 175.247 176.000 0.012 0.000 1.112 99 Q CA -0.264 55.545 55.803 0.010 0.000 1.144 99 Q CB 0.465 29.212 28.738 0.014 0.000 1.765 99 Q HN 0.752 nan 8.270 nan 0.000 0.594 100 I N -0.402 120.177 120.570 0.015 0.000 2.661 100 I HA 0.210 4.380 4.170 -0.000 0.000 0.290 100 I C -2.209 173.917 176.117 0.016 0.000 1.734 100 I CA -0.225 61.086 61.300 0.017 0.000 1.018 100 I CB 1.776 39.785 38.000 0.015 0.000 1.532 100 I HN 0.585 nan 8.210 nan 0.000 0.488 101 N N 5.343 124.056 118.700 0.020 0.000 2.697 101 N HA 0.766 5.506 4.740 -0.000 0.000 0.272 101 N C -1.708 173.806 175.510 0.006 0.000 1.381 101 N CA -0.463 52.593 53.050 0.010 0.000 0.797 101 N CB 2.290 40.784 38.487 0.012 0.000 1.523 101 N HN 0.568 nan 8.380 nan 0.000 0.518 102 I N -0.108 120.449 120.570 -0.021 0.000 2.802 102 I HA 0.707 4.877 4.170 -0.000 0.000 0.298 102 I C -0.473 175.578 176.117 -0.110 0.000 1.176 102 I CA -0.583 60.694 61.300 -0.038 0.000 1.025 102 I CB 1.670 39.656 38.000 -0.023 0.000 1.243 102 I HN 0.697 nan 8.210 nan 0.000 0.424 103 A N 4.530 127.245 122.820 -0.175 0.000 2.710 103 A HA 0.771 5.091 4.320 -0.000 0.000 0.253 103 A C -0.181 177.316 177.584 -0.145 0.000 1.658 103 A CA 0.032 51.891 52.037 -0.297 0.000 0.851 103 A CB 0.240 18.896 19.000 -0.574 0.000 1.658 103 A HN 0.689 nan 8.150 nan 0.000 0.585 104 E N -1.458 118.667 120.200 -0.126 0.000 2.410 104 E HA 0.442 4.792 4.350 -0.000 0.000 0.269 104 E C -1.427 175.153 176.600 -0.034 0.000 0.937 104 E CA -0.627 55.735 56.400 -0.063 0.000 0.793 104 E CB 2.113 31.779 29.700 -0.056 0.000 1.314 104 E HN 0.219 nan 8.360 nan 0.000 0.447 105 V N 4.290 124.192 119.914 -0.019 0.000 2.157 105 V HA 0.083 4.203 4.120 -0.000 0.000 0.241 105 V C 0.926 177.017 176.094 -0.005 0.000 1.349 105 V CA 0.027 62.322 62.300 -0.007 0.000 1.319 105 V CB -0.876 30.943 31.823 -0.006 0.000 1.421 105 V HN 0.276 nan 8.190 nan 0.000 0.501 106 R N 3.330 123.830 120.500 0.001 0.000 4.160 106 R HA 0.107 4.447 4.340 -0.000 0.000 0.216 106 R C 0.321 176.624 176.300 0.005 0.000 2.009 106 R CA -0.208 55.894 56.100 0.003 0.000 1.664 106 R CB -1.076 29.232 30.300 0.014 0.000 1.216 106 R HN 0.666 nan 8.270 nan 0.000 0.648 107 K N 0.250 120.651 120.400 0.002 0.000 6.098 107 K HA -0.111 4.209 4.320 -0.000 0.000 0.538 107 K C -1.865 174.737 176.600 0.004 0.000 1.338 107 K CA 0.222 56.510 56.287 0.001 0.000 1.473 107 K CB -0.298 32.202 32.500 -0.001 0.000 1.815 107 K HN 0.199 nan 8.250 nan 0.000 0.359 108 P HA -0.158 nan 4.420 nan 0.000 0.230 108 P C 0.243 177.545 177.300 0.002 0.000 1.158 108 P CA 0.927 64.029 63.100 0.004 0.000 0.769 108 P CB 0.305 32.006 31.700 0.002 0.000 0.807 109 E N 0.548 120.749 120.200 0.003 0.000 2.520 109 E HA 0.011 4.361 4.350 -0.000 0.000 0.201 109 E C 0.895 177.499 176.600 0.007 0.000 1.122 109 E CA 0.498 56.901 56.400 0.005 0.000 0.896 109 E CB -0.282 29.420 29.700 0.004 0.000 0.891 109 E HN 0.493 nan 8.360 nan 0.000 0.533 110 L N -2.976 118.250 121.223 0.006 0.000 2.376 110 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 110 L C -0.295 176.580 176.870 0.009 0.000 1.418 110 L CA -0.308 54.538 54.840 0.010 0.000 0.658 110 L CB 0.208 42.270 42.059 0.006 0.000 0.914 110 L HN -0.262 nan 8.230 nan 0.000 0.522 111 D N 0.487 120.889 120.400 0.003 0.000 2.489 111 D HA 0.479 5.119 4.640 -0.000 0.000 0.231 111 D C 1.524 177.812 176.300 -0.021 0.000 1.114 111 D CA 1.146 55.145 54.000 -0.002 0.000 0.842 111 D CB 1.104 41.904 40.800 -0.000 0.000 1.133 111 D HN 0.581 nan 8.370 nan 0.000 0.506 112 A N 1.199 124.000 122.820 -0.032 0.000 1.260 112 A HA -0.506 3.814 4.320 -0.000 0.000 0.276 112 A C 1.734 179.250 177.584 -0.114 0.000 1.132 112 A CA 2.286 54.277 52.037 -0.076 0.000 1.094 112 A CB -2.045 16.904 19.000 -0.084 0.000 1.471 112 A HN 0.327 nan 8.150 nan 0.000 0.723 113 K N 0.037 120.369 120.400 -0.113 0.000 2.228 113 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 113 K C 1.875 178.419 176.600 -0.093 0.000 1.045 113 K CA 2.154 58.367 56.287 -0.122 0.000 0.931 113 K CB -0.298 32.143 32.500 -0.099 0.000 0.727 113 K HN 0.694 nan 8.250 nan 0.000 0.458 114 L N -0.788 120.397 121.223 -0.064 0.000 2.262 114 L HA -0.057 4.283 4.340 -0.000 0.000 0.197 114 L C 2.173 179.016 176.870 -0.045 0.000 1.073 114 L CA 0.161 54.974 54.840 -0.045 0.000 0.800 114 L CB -0.181 41.864 42.059 -0.023 0.000 0.987 114 L HN -0.053 nan 8.230 nan 0.000 0.470 115 V N 0.780 120.670 119.914 -0.040 0.000 2.317 115 V HA -0.382 3.738 4.120 -0.000 0.000 0.251 115 V C 2.797 178.865 176.094 -0.042 0.000 1.065 115 V CA 2.050 64.332 62.300 -0.030 0.000 1.049 115 V CB -1.196 30.614 31.823 -0.022 0.000 0.651 115 V HN 0.509 nan 8.190 nan 0.000 0.450 116 A N 0.202 122.976 122.820 -0.077 0.000 1.883 116 A HA -0.334 3.986 4.320 -0.000 0.000 0.217 116 A C 2.148 179.689 177.584 -0.072 0.000 1.186 116 A CA 2.213 54.193 52.037 -0.096 0.000 0.624 116 A CB -0.807 18.097 19.000 -0.161 0.000 0.822 116 A HN 0.591 nan 8.150 nan 0.000 0.444 117 D N -0.377 119.981 120.400 -0.070 0.000 2.116 117 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 117 D C 2.194 178.471 176.300 -0.037 0.000 0.998 117 D CA 1.833 55.798 54.000 -0.057 0.000 0.836 117 D CB -0.331 40.438 40.800 -0.052 0.000 0.951 117 D HN 0.356 nan 8.370 nan 0.000 0.449 118 S N -0.739 114.944 115.700 -0.027 0.000 2.361 118 S HA -0.190 4.280 4.470 -0.000 0.000 0.214 118 S C 2.154 176.751 174.600 -0.004 0.000 1.034 118 S CA 1.565 59.757 58.200 -0.013 0.000 1.025 118 S CB -0.870 62.326 63.200 -0.007 0.000 0.996 118 S HN 0.326 nan 8.310 nan 0.000 0.422 119 I N 1.589 122.161 120.570 0.004 0.000 2.229 119 I HA -0.206 3.964 4.170 -0.000 0.000 0.250 119 I C 2.213 178.344 176.117 0.024 0.000 1.096 119 I CA 2.397 63.712 61.300 0.025 0.000 1.358 119 I CB -1.006 37.015 38.000 0.035 0.000 1.047 119 I HN 0.397 nan 8.210 nan 0.000 0.422 120 T N -1.000 113.553 114.554 -0.002 0.000 2.732 120 T HA -0.129 4.221 4.350 -0.000 0.000 0.261 120 T C 2.023 176.717 174.700 -0.009 0.000 1.040 120 T CA 1.585 63.679 62.100 -0.010 0.000 1.145 120 T CB -0.415 68.429 68.868 -0.040 0.000 0.866 120 T HN 0.430 nan 8.240 nan 0.000 0.427 121 S N 0.680 116.370 115.700 -0.017 0.000 2.419 121 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 121 S C 2.109 176.707 174.600 -0.002 0.000 1.019 121 S CA 1.166 59.357 58.200 -0.015 0.000 0.982 121 S CB -0.350 62.839 63.200 -0.018 0.000 0.789 121 S HN 0.471 nan 8.310 nan 0.000 0.490 122 Q N -0.236 119.568 119.800 0.007 0.000 2.124 122 Q HA -0.083 4.256 4.340 -0.000 0.000 0.202 122 Q C 1.999 178.010 176.000 0.019 0.000 0.977 122 Q CA 1.281 57.093 55.803 0.015 0.000 0.850 122 Q CB -0.218 28.534 28.738 0.024 0.000 0.901 122 Q HN 0.417 nan 8.270 nan 0.000 0.429 123 L N 1.060 122.298 121.223 0.024 0.000 2.012 123 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 123 L C 2.026 178.897 176.870 0.002 0.000 1.073 123 L CA 1.826 56.679 54.840 0.022 0.000 0.748 123 L CB -0.626 41.445 42.059 0.019 0.000 0.891 123 L HN 0.196 nan 8.230 nan 0.000 0.431 124 E N -0.592 119.610 120.200 0.002 0.000 2.160 124 E HA -0.215 4.135 4.350 -0.000 0.000 0.195 124 E C 1.993 178.592 176.600 -0.002 0.000 0.991 124 E CA 0.952 57.353 56.400 0.001 0.000 0.810 124 E CB -0.144 29.561 29.700 0.007 0.000 0.742 124 E HN 0.468 nan 8.360 nan 0.000 0.466 125 R N 0.670 121.170 120.500 0.000 0.000 2.323 125 R HA 0.087 4.427 4.340 -0.000 0.000 0.198 125 R C -0.333 175.966 176.300 -0.003 0.000 0.988 125 R CA -0.019 56.081 56.100 -0.000 0.000 1.041 125 R CB 0.104 30.405 30.300 0.002 0.000 0.926 125 R HN -0.033 nan 8.270 nan 0.000 0.476 126 R N -0.177 120.319 120.500 -0.007 0.000 2.983 126 R HA -0.115 4.225 4.340 -0.000 0.000 0.272 126 R C 0.576 176.877 176.300 0.001 0.000 0.926 126 R CA 0.733 56.826 56.100 -0.012 0.000 0.667 126 R CB -2.724 27.565 30.300 -0.019 0.000 1.540 126 R HN 0.273 nan 8.270 nan 0.000 0.467 127 V N -0.750 119.173 119.914 0.016 0.000 2.913 127 V HA 0.375 4.495 4.120 -0.000 0.000 0.193 127 V C 1.485 177.594 176.094 0.026 0.000 1.208 127 V CA 1.095 63.407 62.300 0.020 0.000 1.335 127 V CB -0.225 31.614 31.823 0.028 0.000 1.011 127 V HN 0.548 nan 8.190 nan 0.000 0.493 128 M N -1.224 118.407 119.600 0.051 0.000 2.525 128 M HA 0.356 4.836 4.480 -0.000 0.000 0.467 128 M C 0.915 177.248 176.300 0.055 0.000 1.139 128 M CA -0.099 55.226 55.300 0.041 0.000 1.056 128 M CB -0.872 31.698 32.600 -0.050 0.000 2.277 128 M HN 0.950 nan 8.290 nan 0.000 0.788 129 F N 0.829 120.778 119.950 -0.001 0.000 2.606 129 F HA -0.497 4.030 4.527 0.000 0.000 0.630 129 F C 1.592 177.402 175.800 0.017 0.000 0.491 129 F CA 2.998 61.006 58.000 0.013 0.000 0.689 129 F CB -1.555 37.456 39.000 0.018 0.000 1.599 129 F HN 0.290 nan 8.300 nan 0.000 0.256 130 R N 0.994 120.636 120.500 -1.429 0.000 2.096 130 R HA -0.048 4.292 4.340 -0.000 0.000 0.240 130 R C 2.314 178.349 176.300 -0.441 0.000 1.139 130 R CA 2.611 58.033 56.100 -1.131 0.000 0.952 130 R CB -0.547 29.213 30.300 -0.900 0.000 0.854 130 R HN 0.725 nan 8.270 nan 0.000 0.436 131 R N -1.041 119.285 120.500 -0.291 0.000 2.161 131 R HA 0.172 4.512 4.340 -0.000 0.000 0.213 131 R C 2.165 178.423 176.300 -0.071 0.000 1.055 131 R CA 0.783 56.794 56.100 -0.149 0.000 0.996 131 R CB -0.172 30.062 30.300 -0.111 0.000 0.901 131 R HN 0.231 nan 8.270 nan 0.000 0.456 132 A N 1.432 124.221 122.820 -0.051 0.000 1.883 132 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 132 A C 2.164 179.781 177.584 0.055 0.000 1.186 132 A CA 1.484 53.533 52.037 0.021 0.000 0.624 132 A CB -0.435 18.606 19.000 0.068 0.000 0.822 132 A HN 0.163 nan 8.150 nan 0.000 0.444 133 M N -0.856 118.793 119.600 0.083 0.000 2.086 133 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 133 M C 2.361 178.746 176.300 0.140 0.000 1.067 133 M CA 1.895 57.279 55.300 0.141 0.000 1.116 133 M CB -0.453 32.272 32.600 0.208 0.000 1.348 133 M HN 0.356 nan 8.290 nan 0.000 0.407 134 K N 1.016 121.487 120.400 0.118 0.000 2.015 134 K HA -0.233 4.087 4.320 -0.000 0.000 0.216 134 K C 2.020 178.679 176.600 0.098 0.000 1.052 134 K CA 1.986 58.360 56.287 0.145 0.000 0.937 134 K CB -0.346 32.165 32.500 0.018 0.000 0.719 134 K HN 0.073 nan 8.250 nan 0.000 0.446 135 R N 0.288 120.818 120.500 0.049 0.000 2.091 135 R HA -0.032 4.308 4.340 -0.000 0.000 0.238 135 R C 2.178 178.503 176.300 0.042 0.000 1.136 135 R CA 1.769 57.890 56.100 0.035 0.000 0.959 135 R CB -0.909 29.402 30.300 0.018 0.000 0.856 135 R HN 0.393 nan 8.270 nan 0.000 0.437 136 A N -0.836 122.014 122.820 0.050 0.000 2.178 136 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 136 A C 1.957 179.571 177.584 0.049 0.000 1.157 136 A CA 1.341 53.406 52.037 0.047 0.000 0.689 136 A CB -0.118 18.915 19.000 0.055 0.000 0.787 136 A HN 0.175 nan 8.150 nan 0.000 0.465 137 V N -1.746 118.202 119.914 0.057 0.000 2.627 137 V HA -0.093 4.027 4.120 -0.000 0.000 0.239 137 V C 2.396 178.508 176.094 0.031 0.000 1.077 137 V CA 1.396 63.716 62.300 0.033 0.000 1.103 137 V CB -0.531 31.289 31.823 -0.005 0.000 0.802 137 V HN 0.485 nan 8.190 nan 0.000 0.482 138 Q N 1.745 121.575 119.800 0.050 0.000 2.173 138 Q HA -0.251 4.089 4.340 -0.000 0.000 0.208 138 Q C 2.068 178.083 176.000 0.026 0.000 0.989 138 Q CA 2.416 58.244 55.803 0.041 0.000 0.872 138 Q CB -0.463 28.301 28.738 0.043 0.000 0.909 138 Q HN 0.872 nan 8.270 nan 0.000 0.420 139 N N -0.456 118.259 118.700 0.024 0.000 2.080 139 N HA -0.163 4.577 4.740 -0.000 0.000 0.189 139 N C 1.673 177.192 175.510 0.015 0.000 1.036 139 N CA 1.778 54.838 53.050 0.017 0.000 0.846 139 N CB -1.057 37.439 38.487 0.016 0.000 1.015 139 N HN 0.239 nan 8.380 nan 0.000 0.423 140 A N 1.334 124.166 122.820 0.020 0.000 1.927 140 A HA -0.128 4.192 4.320 -0.000 0.000 0.220 140 A C 2.316 179.908 177.584 0.014 0.000 1.185 140 A CA 2.390 54.439 52.037 0.020 0.000 0.639 140 A CB -0.495 18.526 19.000 0.035 0.000 0.820 140 A HN 0.295 nan 8.150 nan 0.000 0.451 141 M N -1.729 117.880 119.600 0.016 0.000 2.419 141 M HA 0.061 4.541 4.480 -0.000 0.000 0.264 141 M C 1.948 178.253 176.300 0.009 0.000 1.082 141 M CA 1.062 56.370 55.300 0.013 0.000 1.119 141 M CB -1.171 31.439 32.600 0.017 0.000 1.398 141 M HN 0.433 nan 8.290 nan 0.000 0.453 142 R N 1.481 121.987 120.500 0.010 0.000 2.082 142 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 142 R C 1.549 177.850 176.300 0.001 0.000 1.136 142 R CA 1.404 57.508 56.100 0.007 0.000 0.935 142 R CB -0.409 29.896 30.300 0.008 0.000 0.842 142 R HN 0.350 nan 8.270 nan 0.000 0.430 143 L N -2.839 118.383 121.223 -0.002 0.000 2.664 143 L HA 0.528 4.868 4.340 -0.000 0.000 0.166 143 L C 1.601 178.462 176.870 -0.015 0.000 1.824 143 L CA 0.325 55.161 54.840 -0.008 0.000 3.021 143 L CB -1.566 40.489 42.059 -0.007 0.000 2.992 143 L HN 0.242 nan 8.230 nan 0.000 0.755 144 G N -1.040 107.746 108.800 -0.023 0.000 2.522 144 G HA2 0.302 4.262 3.960 -0.000 0.000 0.223 144 G HA3 0.302 4.262 3.960 -0.000 0.000 0.223 144 G C 0.018 174.887 174.900 -0.053 0.000 1.565 144 G CA 0.723 45.798 45.100 -0.042 0.000 1.053 144 G HN 1.458 nan 8.290 nan 0.000 0.547 145 A N -2.359 120.408 122.820 -0.088 0.000 1.524 145 A HA -0.097 4.223 4.320 -0.000 0.000 0.196 145 A C 1.001 178.509 177.584 -0.126 0.000 1.263 145 A CA 1.106 53.076 52.037 -0.112 0.000 0.624 145 A CB -1.160 17.821 19.000 -0.031 0.000 1.151 145 A HN 0.643 nan 8.150 nan 0.000 0.179 146 K N 0.556 120.778 120.400 -0.297 0.000 2.585 146 K HA 0.290 4.610 4.320 -0.000 0.000 0.194 146 K C 1.170 177.827 176.600 0.094 0.000 1.037 146 K CA 1.462 57.629 56.287 -0.199 0.000 0.964 146 K CB -0.132 32.093 32.500 -0.460 0.000 0.787 146 K HN 1.900 nan 8.250 nan 0.000 0.488 147 G N -0.683 108.197 108.800 0.134 0.000 2.355 147 G HA2 0.412 4.372 3.960 -0.000 0.000 0.296 147 G HA3 0.412 4.372 3.960 -0.000 0.000 0.296 147 G C -1.931 173.102 174.900 0.221 0.000 1.507 147 G CA -0.753 44.495 45.100 0.247 0.000 0.823 147 G HN 0.063 nan 8.290 nan 0.000 0.569 148 I N -0.427 120.248 120.570 0.175 0.000 2.775 148 I HA 0.766 4.936 4.170 -0.000 0.000 0.295 148 I C -1.691 174.538 176.117 0.187 0.000 1.287 148 I CA -1.057 60.350 61.300 0.178 0.000 1.029 148 I CB 2.257 40.320 38.000 0.105 0.000 1.282 148 I HN 0.584 nan 8.210 nan 0.000 0.426 149 K N 7.186 127.777 120.400 0.318 0.000 2.664 149 K HA 0.514 4.834 4.320 -0.000 0.000 0.234 149 K C -2.118 174.836 176.600 0.590 0.000 0.980 149 K CA -0.480 56.083 56.287 0.460 0.000 0.996 149 K CB 1.533 34.347 32.500 0.524 0.000 1.190 149 K HN 0.448 nan 8.250 nan 0.000 0.479 150 V N 3.126 123.280 119.914 0.399 0.000 2.509 150 V HA 0.364 4.484 4.120 -0.000 0.000 0.284 150 V C -0.222 176.187 176.094 0.525 0.000 1.047 150 V CA -0.406 62.108 62.300 0.357 0.000 0.952 150 V CB 1.402 33.346 31.823 0.201 0.000 0.988 150 V HN 0.775 nan 8.190 nan 0.000 0.469 151 E N 3.518 124.001 120.200 0.472 0.000 2.274 151 E HA 0.539 4.889 4.350 -0.000 0.000 0.269 151 E C -1.938 174.836 176.600 0.290 0.000 0.891 151 E CA -0.454 56.247 56.400 0.501 0.000 0.784 151 E CB 2.262 32.346 29.700 0.639 0.000 1.225 151 E HN 0.452 nan 8.360 nan 0.000 0.412 152 V N 3.335 123.401 119.914 0.253 0.000 2.547 152 V HA 0.273 4.393 4.120 -0.000 0.000 0.299 152 V C 0.973 177.113 176.094 0.077 0.000 1.040 152 V CA -0.446 61.932 62.300 0.131 0.000 0.913 152 V CB 1.347 33.233 31.823 0.105 0.000 0.992 152 V HN 0.883 nan 8.190 nan 0.000 0.449 153 S N 4.018 119.738 115.700 0.033 0.000 2.534 153 S HA 0.356 4.826 4.470 -0.000 0.000 0.241 153 S C 0.680 175.259 174.600 -0.035 0.000 1.334 153 S CA 0.215 58.426 58.200 0.019 0.000 0.978 153 S CB -0.096 63.115 63.200 0.018 0.000 0.925 153 S HN 1.142 nan 8.310 nan 0.000 0.522 154 G N -2.049 106.735 108.800 -0.026 0.000 2.537 154 G HA2 0.498 4.458 3.960 -0.000 0.000 0.297 154 G HA3 0.498 4.458 3.960 -0.000 0.000 0.297 154 G C -0.266 174.597 174.900 -0.061 0.000 1.310 154 G CA -1.039 44.035 45.100 -0.044 0.000 1.027 154 G HN 0.709 nan 8.290 nan 0.000 0.505 155 R N -1.857 118.617 120.500 -0.043 0.000 3.770 155 R HA -0.141 4.199 4.340 -0.000 0.000 0.305 155 R C -0.067 176.191 176.300 -0.070 0.000 1.184 155 R CA 0.234 56.325 56.100 -0.015 0.000 0.823 155 R CB -2.132 28.187 30.300 0.031 0.000 1.285 155 R HN 0.410 nan 8.270 nan 0.000 0.499 156 L N 0.592 121.703 121.223 -0.186 0.000 2.453 156 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 156 L C 1.652 178.442 176.870 -0.133 0.000 1.182 156 L CA 1.180 55.802 54.840 -0.364 0.000 0.858 156 L CB 0.640 42.152 42.059 -0.911 0.000 1.120 156 L HN 0.468 nan 8.230 nan 0.000 0.474 157 G N 2.236 111.010 108.800 -0.044 0.000 2.273 157 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.280 157 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.280 157 G C 0.896 175.810 174.900 0.023 0.000 1.047 157 G CA 0.529 45.658 45.100 0.049 0.000 0.869 157 G HN 1.451 nan 8.290 nan 0.000 0.502 158 G N -1.557 107.234 108.800 -0.015 0.000 2.258 158 G HA2 0.122 4.082 3.960 -0.000 0.000 0.274 158 G HA3 0.122 4.082 3.960 -0.000 0.000 0.274 158 G C 0.886 175.920 174.900 0.224 0.000 1.021 158 G CA 1.205 46.392 45.100 0.145 0.000 0.798 158 G HN 2.354 nan 8.290 nan 0.000 0.507 159 A N -0.829 122.059 122.820 0.112 0.000 2.425 159 A HA 0.613 4.933 4.320 -0.000 0.000 0.242 159 A C 1.193 178.825 177.584 0.079 0.000 1.077 159 A CA 0.959 53.046 52.037 0.083 0.000 0.781 159 A CB 0.367 19.395 19.000 0.046 0.000 1.020 159 A HN 0.520 nan 8.150 nan 0.000 0.494 160 E N 0.890 121.123 120.200 0.054 0.000 2.021 160 E HA -0.029 4.321 4.350 -0.000 0.000 0.189 160 E C -0.136 176.478 176.600 0.024 0.000 0.980 160 E CA 0.728 57.147 56.400 0.031 0.000 0.803 160 E CB -0.118 29.593 29.700 0.018 0.000 0.766 160 E HN 0.723 nan 8.360 nan 0.000 0.449 161 I N 2.165 122.749 120.570 0.023 0.000 2.379 161 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 161 I C 0.344 176.472 176.117 0.018 0.000 1.063 161 I CA -0.766 60.546 61.300 0.019 0.000 1.351 161 I CB 0.881 38.893 38.000 0.020 0.000 1.410 161 I HN 0.040 nan 8.210 nan 0.000 0.505 162 A N 8.389 131.218 122.820 0.015 0.000 2.583 162 A HA 0.244 4.564 4.320 -0.000 0.000 0.231 162 A C 0.562 178.153 177.584 0.011 0.000 1.065 162 A CA 0.351 52.393 52.037 0.010 0.000 0.760 162 A CB 0.263 19.270 19.000 0.011 0.000 1.001 162 A HN 0.935 nan 8.150 nan 0.000 0.509 163 R N -0.795 119.706 120.500 0.001 0.000 3.176 163 R HA 0.818 5.158 4.340 -0.000 0.000 0.247 163 R C -1.229 175.084 176.300 0.021 0.000 1.382 163 R CA -0.120 55.989 56.100 0.014 0.000 1.040 163 R CB 0.839 31.143 30.300 0.006 0.000 1.426 163 R HN 0.765 nan 8.270 nan 0.000 0.485 164 T N -1.506 113.080 114.554 0.053 0.000 4.481 164 T HA 0.155 4.505 4.350 -0.000 0.000 0.211 164 T C -0.970 173.840 174.700 0.183 0.000 0.923 164 T CA -0.689 61.467 62.100 0.093 0.000 1.441 164 T CB 0.342 69.266 68.868 0.093 0.000 0.771 164 T HN 0.489 nan 8.240 nan 0.000 0.586 165 E N 0.945 121.254 120.200 0.181 0.000 2.438 165 E HA 0.426 4.776 4.350 -0.000 0.000 0.261 165 E C 0.193 177.050 176.600 0.429 0.000 1.103 165 E CA 0.330 56.919 56.400 0.316 0.000 0.959 165 E CB 0.607 30.573 29.700 0.445 0.000 0.958 165 E HN 0.705 nan 8.360 nan 0.000 0.447 166 W N 3.017 124.460 121.300 0.239 0.000 4.754 166 W HA 0.153 4.813 4.660 -0.000 0.000 0.168 166 W C -1.092 175.612 176.519 0.309 0.000 3.340 166 W CA 0.446 57.938 57.345 0.245 0.000 1.592 166 W CB 0.011 29.583 29.460 0.186 0.000 1.796 166 W HN 0.502 nan 8.180 nan 0.000 0.674 167 Y N 3.584 123.120 120.300 -1.273 0.000 2.557 167 Y HA -0.027 4.523 4.550 -0.000 0.000 0.028 167 Y C -0.396 174.946 175.900 -0.931 0.000 1.751 167 Y CA 0.500 57.867 58.100 -1.220 0.000 1.382 167 Y CB -0.477 37.710 38.460 -0.455 0.000 2.030 167 Y HN 0.610 nan 8.280 nan 0.000 0.262 168 R N 5.115 124.902 120.500 -1.188 0.000 2.808 168 R HA 0.734 5.074 4.340 -0.000 0.000 0.272 168 R C -1.604 174.375 176.300 -0.535 0.000 0.995 168 R CA -0.291 55.502 56.100 -0.511 0.000 0.917 168 R CB 2.421 32.901 30.300 0.299 0.000 1.217 168 R HN 0.849 nan 8.270 nan 0.000 0.471 169 E N 1.169 121.193 120.200 -0.293 0.000 2.278 169 E HA 0.499 4.849 4.350 -0.000 0.000 0.272 169 E C -0.549 176.042 176.600 -0.014 0.000 0.890 169 E CA 0.065 56.366 56.400 -0.166 0.000 0.770 169 E CB 1.367 30.950 29.700 -0.196 0.000 1.212 169 E HN 0.940 nan 8.360 nan 0.000 0.415 170 G N 3.927 112.745 108.800 0.029 0.000 2.594 170 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 170 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 170 G C -0.815 174.148 174.900 0.104 0.000 1.163 170 G CA -0.481 44.669 45.100 0.083 0.000 1.074 170 G HN 0.566 nan 8.290 nan 0.000 0.589 171 R N -0.573 120.029 120.500 0.169 0.000 2.803 171 R HA 0.641 4.981 4.340 -0.000 0.000 0.276 171 R C -0.514 175.783 176.300 -0.004 0.000 0.978 171 R CA -0.196 55.955 56.100 0.085 0.000 0.939 171 R CB 2.397 32.759 30.300 0.103 0.000 1.179 171 R HN 1.219 nan 8.270 nan 0.000 0.472 172 V N -0.854 118.969 119.914 -0.152 0.000 2.570 172 V HA 0.275 4.395 4.120 -0.000 0.000 0.271 172 V C -2.342 173.582 176.094 -0.283 0.000 1.005 172 V CA -1.310 60.873 62.300 -0.195 0.000 1.111 172 V CB 0.815 32.586 31.823 -0.087 0.000 1.259 172 V HN 0.721 nan 8.190 nan 0.000 0.571 173 P HA 0.249 nan 4.420 nan 0.000 0.235 173 P C 0.711 177.878 177.300 -0.221 0.000 1.765 173 P CA -0.085 62.818 63.100 -0.328 0.000 1.034 173 P CB 1.110 32.554 31.700 -0.428 0.000 1.984 174 L N 0.472 121.598 121.223 -0.162 0.000 2.093 174 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 174 L C 2.238 179.035 176.870 -0.121 0.000 1.085 174 L CA 1.679 56.438 54.840 -0.135 0.000 0.755 174 L CB -1.418 40.521 42.059 -0.200 0.000 0.904 174 L HN 0.286 nan 8.230 nan 0.000 0.435 175 H N -1.100 117.901 119.070 -0.116 0.000 2.568 175 H HA -0.032 4.524 4.556 -0.000 0.000 0.281 175 H C 0.511 175.800 175.328 -0.065 0.000 1.028 175 H CA 0.828 56.825 56.048 -0.086 0.000 1.199 175 H CB -0.227 29.482 29.762 -0.087 0.000 1.352 175 H HN 0.301 nan 8.280 nan 0.000 0.605 176 T N -2.026 112.538 114.554 0.016 0.000 2.771 176 T HA 0.142 4.492 4.350 -0.000 0.000 0.281 176 T C 1.131 175.831 174.700 -0.000 0.000 0.982 176 T CA -0.863 61.241 62.100 0.007 0.000 0.978 176 T CB 1.054 69.916 68.868 -0.009 0.000 0.930 176 T HN -0.012 nan 8.240 nan 0.000 0.447 177 L N 1.839 123.065 121.223 0.005 0.000 2.275 177 L HA 0.129 4.469 4.340 -0.000 0.000 0.215 177 L C 1.792 178.671 176.870 0.014 0.000 1.119 177 L CA 1.294 56.135 54.840 0.003 0.000 0.790 177 L CB -1.066 40.993 42.059 -0.000 0.000 0.919 177 L HN 0.770 nan 8.230 nan 0.000 0.443 178 R N 0.254 120.768 120.500 0.023 0.000 2.522 178 R HA 0.434 4.774 4.340 -0.000 0.000 0.290 178 R C 0.185 176.529 176.300 0.074 0.000 1.216 178 R CA 0.528 56.652 56.100 0.040 0.000 1.250 178 R CB 0.341 30.661 30.300 0.034 0.000 1.143 178 R HN 0.108 nan 8.270 nan 0.000 0.553 179 A N 2.743 125.628 122.820 0.108 0.000 2.692 179 A HA 0.063 4.383 4.320 -0.000 0.000 0.175 179 A C -0.183 177.589 177.584 0.312 0.000 1.537 179 A CA 0.239 52.408 52.037 0.220 0.000 1.134 179 A CB 0.230 19.274 19.000 0.072 0.000 1.419 179 A HN 0.690 nan 8.150 nan 0.000 0.514 180 D N -0.124 120.381 120.400 0.175 0.000 3.205 180 D HA -0.168 4.472 4.640 -0.000 0.000 0.227 180 D C -0.841 175.593 176.300 0.223 0.000 1.171 180 D CA 0.606 54.694 54.000 0.148 0.000 0.929 180 D CB -1.368 39.491 40.800 0.099 0.000 0.900 180 D HN 0.296 nan 8.370 nan 0.000 0.404 181 I N 2.733 123.426 120.570 0.205 0.000 2.331 181 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 181 I C 0.312 176.556 176.117 0.211 0.000 0.998 181 I CA -0.495 60.958 61.300 0.255 0.000 1.267 181 I CB 1.528 39.673 38.000 0.243 0.000 1.386 181 I HN 0.129 nan 8.210 nan 0.000 0.476 182 D N 6.447 126.971 120.400 0.206 0.000 2.428 182 D HA 0.147 4.787 4.640 -0.000 0.000 0.221 182 D C -1.322 175.074 176.300 0.161 0.000 1.123 182 D CA 0.098 54.183 54.000 0.143 0.000 0.869 182 D CB 0.140 40.995 40.800 0.091 0.000 1.032 182 D HN 0.293 nan 8.370 nan 0.000 0.506 183 Y N 3.468 123.768 120.300 -0.001 0.000 2.562 183 Y HA 0.618 5.168 4.550 -0.000 0.000 0.343 183 Y C -0.729 175.107 175.900 -0.105 0.000 1.025 183 Y CA -0.778 57.253 58.100 -0.115 0.000 1.082 183 Y CB 1.596 40.012 38.460 -0.073 0.000 1.264 183 Y HN 0.414 nan 8.280 nan 0.000 0.478 184 N N -0.025 117.914 118.700 -1.267 0.000 3.501 184 N HA 0.428 5.168 4.740 -0.000 0.000 0.235 184 N C -1.827 173.088 175.510 -0.991 0.000 1.442 184 N CA 0.062 52.561 53.050 -0.919 0.000 0.872 184 N CB 1.308 39.553 38.487 -0.404 0.000 1.414 184 N HN 0.829 nan 8.380 nan 0.000 0.485 185 T N -1.796 112.418 114.554 -0.566 0.000 2.888 185 T HA 0.875 5.225 4.350 -0.000 0.000 0.288 185 T C -1.223 173.334 174.700 -0.239 0.000 1.063 185 T CA -0.503 61.361 62.100 -0.392 0.000 1.010 185 T CB 1.221 69.918 68.868 -0.285 0.000 1.214 185 T HN 1.055 nan 8.240 nan 0.000 0.533 186 S N -0.622 114.975 115.700 -0.172 0.000 2.428 186 S HA 0.348 4.818 4.470 -0.000 0.000 0.269 186 S C -1.218 173.324 174.600 -0.096 0.000 1.026 186 S CA -0.956 57.167 58.200 -0.128 0.000 1.019 186 S CB 0.324 63.453 63.200 -0.119 0.000 1.191 186 S HN 0.843 nan 8.310 nan 0.000 0.429 187 E N 1.776 121.917 120.200 -0.098 0.000 2.331 187 E HA 0.584 4.934 4.350 -0.000 0.000 0.272 187 E C -0.149 176.394 176.600 -0.093 0.000 1.036 187 E CA -0.540 55.818 56.400 -0.070 0.000 0.864 187 E CB 1.332 31.000 29.700 -0.054 0.000 1.035 187 E HN 0.836 nan 8.360 nan 0.000 0.408 188 A N 3.838 126.651 122.820 -0.012 0.000 2.328 188 A HA 0.227 4.547 4.320 -0.000 0.000 0.318 188 A C -0.977 176.681 177.584 0.125 0.000 1.347 188 A CA -0.504 51.537 52.037 0.008 0.000 0.842 188 A CB 0.016 19.022 19.000 0.010 0.000 1.148 188 A HN 0.724 nan 8.150 nan 0.000 0.499 189 H N 2.543 121.613 119.070 0.001 0.000 3.224 189 H HA 0.169 4.725 4.556 -0.000 0.000 0.265 189 H C 0.213 175.549 175.328 0.014 0.000 1.461 189 H CA -0.106 55.948 56.048 0.010 0.000 1.509 189 H CB 0.305 30.073 29.762 0.011 0.000 1.686 189 H HN 0.611 nan 8.280 nan 0.000 0.514 190 T N 1.179 115.807 114.554 0.124 0.000 2.881 190 T HA 0.004 4.354 4.350 -0.000 0.000 0.278 190 T C 1.637 176.395 174.700 0.096 0.000 0.982 190 T CA -0.723 61.418 62.100 0.068 0.000 0.989 190 T CB 1.388 70.261 68.868 0.009 0.000 1.058 190 T HN 0.478 nan 8.240 nan 0.000 0.529 191 T N 0.497 115.112 114.554 0.101 0.000 2.946 191 T HA -0.078 4.272 4.350 -0.000 0.000 0.271 191 T C 0.946 175.884 174.700 0.396 0.000 1.104 191 T CA 1.432 63.654 62.100 0.203 0.000 1.114 191 T CB -0.399 68.600 68.868 0.218 0.000 0.867 191 T HN 0.603 nan 8.240 nan 0.000 0.513 192 Y N 0.417 120.718 120.300 0.002 0.000 2.458 192 Y HA 0.436 4.986 4.550 -0.000 0.000 0.256 192 Y C 1.514 177.407 175.900 -0.012 0.000 1.159 192 Y CA -0.658 57.440 58.100 -0.004 0.000 1.261 192 Y CB 0.859 39.318 38.460 -0.002 0.000 1.119 192 Y HN 0.343 nan 8.280 nan 0.000 0.524 193 G N 0.093 108.978 108.800 0.142 0.000 2.347 193 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.477 193 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.477 193 G C -1.239 173.700 174.900 0.066 0.000 1.349 193 G CA -1.158 43.978 45.100 0.060 0.000 1.000 193 G HN -0.128 nan 8.290 nan 0.000 0.605 194 V N 0.160 120.106 119.914 0.054 0.000 3.096 194 V HA 0.480 4.600 4.120 -0.000 0.000 0.306 194 V C 0.949 177.088 176.094 0.076 0.000 1.088 194 V CA 0.243 62.619 62.300 0.127 0.000 1.129 194 V CB 1.113 33.024 31.823 0.146 0.000 1.014 194 V HN 0.647 nan 8.190 nan 0.000 0.486 195 I N 2.371 122.982 120.570 0.067 0.000 2.595 195 I HA 0.325 4.495 4.170 -0.000 0.000 0.276 195 I C 0.788 176.915 176.117 0.016 0.000 1.109 195 I CA -0.331 60.982 61.300 0.023 0.000 1.084 195 I CB 1.273 39.270 38.000 -0.004 0.000 1.206 195 I HN 0.789 nan 8.210 nan 0.000 0.486 196 G N 4.553 113.364 108.800 0.019 0.000 2.474 196 G HA2 0.344 4.304 3.960 -0.000 0.000 0.233 196 G HA3 0.344 4.304 3.960 -0.000 0.000 0.233 196 G C -0.371 174.532 174.900 0.004 0.000 1.278 196 G CA 0.150 45.256 45.100 0.009 0.000 0.861 196 G HN 0.326 nan 8.290 nan 0.000 0.567 197 V N 2.285 122.184 119.914 -0.026 0.000 2.760 197 V HA 0.580 4.700 4.120 -0.000 0.000 0.309 197 V C -0.221 175.801 176.094 -0.120 0.000 1.077 197 V CA -0.858 61.422 62.300 -0.034 0.000 0.910 197 V CB 2.183 33.983 31.823 -0.039 0.000 1.008 197 V HN 0.896 nan 8.190 nan 0.000 0.424 198 K N 2.615 122.935 120.400 -0.134 0.000 2.477 198 K HA 0.908 5.228 4.320 -0.000 0.000 0.255 198 K C -1.611 174.732 176.600 -0.429 0.000 0.952 198 K CA -0.979 55.061 56.287 -0.412 0.000 0.826 198 K CB 2.982 35.191 32.500 -0.484 0.000 1.331 198 K HN 0.574 nan 8.250 nan 0.000 0.437 199 V N -1.920 117.592 119.914 -0.671 0.000 2.655 199 V HA 0.470 4.590 4.120 -0.000 0.000 0.301 199 V C -1.402 174.529 176.094 -0.270 0.000 1.082 199 V CA -0.817 61.303 62.300 -0.299 0.000 0.899 199 V CB 1.237 32.971 31.823 -0.150 0.000 1.014 199 V HN 0.861 nan 8.190 nan 0.000 0.429 200 W N 4.891 126.327 121.300 0.227 0.000 1.967 200 W HA 0.537 5.197 4.660 -0.000 0.000 0.296 200 W C -0.181 176.451 176.519 0.189 0.000 0.817 200 W CA -0.868 56.617 57.345 0.234 0.000 1.981 200 W CB 1.104 30.665 29.460 0.168 0.000 2.207 200 W HN 0.571 nan 8.180 nan 0.000 0.374 201 I N 2.053 122.795 120.570 0.286 0.000 2.598 201 I HA -0.028 4.142 4.170 -0.000 0.000 0.284 201 I C -0.030 176.266 176.117 0.298 0.000 1.140 201 I CA 0.190 61.630 61.300 0.234 0.000 1.420 201 I CB 0.127 38.203 38.000 0.126 0.000 1.387 201 I HN -0.021 nan 8.210 nan 0.000 0.553 202 F N 7.862 127.882 119.950 0.117 0.000 2.388 202 F HA 0.385 4.912 4.527 -0.000 0.000 0.358 202 F C 0.478 176.315 175.800 0.062 0.000 1.122 202 F CA -0.837 57.219 58.000 0.093 0.000 1.056 202 F CB 1.006 40.060 39.000 0.089 0.000 1.155 202 F HN 0.295 nan 8.300 nan 0.000 0.461 203 K N 3.574 123.775 120.400 -0.331 0.000 2.056 203 K HA 0.539 4.859 4.320 -0.000 0.000 0.205 203 K C 0.514 176.643 176.600 -0.785 0.000 1.035 203 K CA 0.839 56.871 56.287 -0.426 0.000 0.955 203 K CB -0.264 32.141 32.500 -0.160 0.000 0.769 203 K HN 0.762 nan 8.250 nan 0.000 0.447 204 G N -0.614 107.803 108.800 -0.639 0.000 2.616 204 G HA2 0.150 4.110 3.960 -0.000 0.000 0.294 204 G HA3 0.150 4.110 3.960 -0.000 0.000 0.294 204 G C -0.608 174.370 174.900 0.130 0.000 1.489 204 G CA -0.617 44.243 45.100 -0.400 0.000 0.836 204 G HN 0.022 nan 8.290 nan 0.000 0.527 205 E N -0.216 120.158 120.200 0.289 0.000 2.118 205 E HA -0.107 4.243 4.350 -0.000 0.000 0.195 205 E C 1.649 178.324 176.600 0.125 0.000 0.992 205 E CA 0.416 56.969 56.400 0.254 0.000 0.804 205 E CB 0.176 29.992 29.700 0.193 0.000 0.741 205 E HN 0.411 nan 8.360 nan 0.000 0.458 206 I N 0.000 120.615 120.570 0.074 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.323 61.300 0.039 0.000 1.566 206 I CB 0.000 38.010 38.000 0.016 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494