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 2pk2_1_B DATA FIRST_RESID 8 DATA SEQUENCE NNKRWYFTRE QLENSPSRRF GVDPDKELSY RQQAANLLQD MGQRLNVSQL DATA SEQUENCE TINTAIVYMH RFYMIQSFTR FPGNSVAPAA LFLAAKVEEQ PKKLEHVIKV DATA SEQUENCE AHTCLHPQES LPDTRSEAYL QQVQDLVILE SIILQTLGFE LTIDHPHTHV DATA SEQUENCE VKCTQLVRAS KDLAQTSYFM ATNSLHLTTF SLQYTPPVVA CVCIHLACKW DATA SEQUENCE SNWEIPVSTD GKHWWEYVDA TVTLELLDEL THEFLQILEK TPNRLKRIWN DATA SEQUENCE WRACEA 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 8 N HA 0.000 nan 4.740 nan 0.000 0.220 8 N C 0.000 175.617 175.510 0.178 0.000 1.280 8 N CA 0.000 53.177 53.050 0.211 0.000 0.885 8 N CB 0.000 38.581 38.487 0.156 0.000 1.341 9 N N -0.073 118.722 118.700 0.157 0.000 2.260 9 N HA 0.247 4.987 4.740 -0.000 0.000 0.293 9 N C 0.343 175.788 175.510 -0.108 0.000 1.058 9 N CA -0.584 52.506 53.050 0.067 0.000 0.824 9 N CB 2.567 41.144 38.487 0.151 0.000 1.551 9 N HN 0.010 nan 8.380 nan 0.000 0.475 10 K N 1.171 121.534 120.400 -0.062 0.000 2.167 10 K HA 0.130 4.449 4.320 -0.000 0.000 0.203 10 K C 1.223 177.627 176.600 -0.327 0.000 1.052 10 K CA 0.987 57.237 56.287 -0.061 0.000 0.956 10 K CB 0.247 32.733 32.500 -0.023 0.000 0.735 10 K HN 0.354 nan 8.250 nan 0.000 0.451 11 R N -0.572 119.615 120.500 -0.521 0.000 2.339 11 R HA -0.057 4.283 4.340 -0.000 0.000 0.199 11 R C -0.034 175.576 176.300 -1.149 0.000 1.018 11 R CA 0.856 56.459 56.100 -0.829 0.000 1.036 11 R CB 0.042 29.737 30.300 -1.008 0.000 0.899 11 R HN 0.377 nan 8.270 nan 0.000 0.473 12 W N -0.931 120.034 121.300 -0.559 0.000 2.506 12 W HA 0.237 4.896 4.660 -0.000 0.000 0.394 12 W C -0.953 174.641 176.519 -1.542 0.000 0.920 12 W CA -0.773 56.102 57.345 -0.783 0.000 2.221 12 W CB 0.559 29.756 29.460 -0.439 0.000 1.197 12 W HN -0.134 nan 8.180 nan 0.000 0.627 13 Y N 1.313 120.969 120.300 -1.074 0.000 2.326 13 Y HA 0.511 5.061 4.550 -0.001 0.000 0.329 13 Y C -0.568 174.812 175.900 -0.868 0.000 0.973 13 Y CA -2.432 55.121 58.100 -0.910 0.000 1.162 13 Y CB 0.318 38.544 38.460 -0.389 0.000 1.147 13 Y HN -0.192 nan 8.280 nan 0.000 0.456 14 F N -0.237 119.777 119.950 0.107 0.000 2.578 14 F HA 0.663 5.190 4.527 -0.001 0.000 0.311 14 F C 0.519 176.320 175.800 0.001 0.000 1.094 14 F CA -1.503 56.511 58.000 0.025 0.000 0.923 14 F CB 1.207 40.212 39.000 0.008 0.000 1.230 14 F HN 0.412 nan 8.300 nan 0.000 0.450 15 T N -1.093 113.553 114.554 0.153 0.000 2.732 15 T HA 0.179 4.529 4.350 -0.000 0.000 0.365 15 T C 0.369 175.120 174.700 0.086 0.000 1.077 15 T CA -0.704 61.443 62.100 0.078 0.000 1.044 15 T CB 0.175 69.066 68.868 0.038 0.000 1.220 15 T HN 0.547 nan 8.240 nan 0.000 0.517 16 R N 1.531 122.055 120.500 0.040 0.000 3.247 16 R HA 0.257 4.597 4.340 -0.000 0.000 0.212 16 R C 0.683 176.987 176.300 0.006 0.000 1.604 16 R CA 0.056 56.171 56.100 0.025 0.000 1.279 16 R CB -1.258 29.048 30.300 0.011 0.000 1.277 16 R HN 0.740 nan 8.270 nan 0.000 0.669 17 E N -0.366 119.833 120.200 -0.001 0.000 3.680 17 E HA -0.373 3.977 4.350 -0.000 0.000 0.309 17 E C 0.913 177.535 176.600 0.036 0.000 0.793 17 E CA 0.765 57.174 56.400 0.015 0.000 1.083 17 E CB -0.447 29.320 29.700 0.113 0.000 1.548 17 E HN 0.488 nan 8.360 nan 0.000 0.456 18 Q N 0.179 119.993 119.800 0.023 0.000 2.046 18 Q HA 0.047 4.387 4.340 -0.000 0.000 0.200 18 Q C 1.156 177.183 176.000 0.044 0.000 0.975 18 Q CA 0.877 56.706 55.803 0.044 0.000 0.836 18 Q CB -0.021 28.727 28.738 0.017 0.000 0.896 18 Q HN 0.435 nan 8.270 nan 0.000 0.428 19 L N 2.295 123.517 121.223 -0.003 0.000 2.704 19 L HA -0.034 4.306 4.340 -0.000 0.000 0.279 19 L C 1.219 178.074 176.870 -0.025 0.000 1.147 19 L CA 0.462 55.282 54.840 -0.033 0.000 0.994 19 L CB -0.034 42.011 42.059 -0.024 0.000 1.332 19 L HN 0.300 nan 8.230 nan 0.000 0.471 20 E N 1.727 121.911 120.200 -0.027 0.000 2.290 20 E HA 0.013 4.363 4.350 -0.000 0.000 0.199 20 E C 0.769 177.346 176.600 -0.037 0.000 0.912 20 E CA 0.083 56.468 56.400 -0.026 0.000 0.924 20 E CB 0.630 30.320 29.700 -0.016 0.000 0.901 20 E HN 0.508 nan 8.360 nan 0.000 0.487 21 N N 1.154 119.824 118.700 -0.050 0.000 2.644 21 N HA 0.103 4.843 4.740 -0.000 0.000 0.313 21 N C -1.111 174.342 175.510 -0.094 0.000 1.863 21 N CA 0.030 53.040 53.050 -0.067 0.000 0.918 21 N CB 0.653 39.104 38.487 -0.059 0.000 1.320 21 N HN -0.127 nan 8.380 nan 0.000 0.490 22 S N 0.812 116.455 115.700 -0.094 0.000 2.608 22 S HA 0.202 4.672 4.470 -0.000 0.000 0.261 22 S C -1.371 173.138 174.600 -0.152 0.000 1.314 22 S CA -0.711 57.419 58.200 -0.116 0.000 0.992 22 S CB 0.945 64.101 63.200 -0.074 0.000 0.935 22 S HN 0.270 nan 8.310 nan 0.000 0.564 23 P HA -0.046 nan 4.420 nan 0.000 0.219 23 P C 1.059 178.133 177.300 -0.378 0.000 1.146 23 P CA 0.993 63.924 63.100 -0.281 0.000 0.808 23 P CB -0.011 31.599 31.700 -0.151 0.000 0.779 24 S N -1.078 114.566 115.700 -0.094 0.000 2.474 24 S HA -0.082 4.387 4.470 -0.000 0.000 0.235 24 S C 1.851 176.452 174.600 0.000 0.000 0.997 24 S CA 0.836 59.082 58.200 0.076 0.000 0.949 24 S CB -0.408 62.944 63.200 0.253 0.000 0.766 24 S HN 0.044 nan 8.310 nan 0.000 0.517 25 R N 1.978 122.418 120.500 -0.101 0.000 2.057 25 R HA 0.180 4.520 4.340 -0.000 0.000 0.229 25 R C 2.205 178.414 176.300 -0.151 0.000 1.136 25 R CA 0.962 57.010 56.100 -0.086 0.000 0.952 25 R CB -0.723 29.525 30.300 -0.086 0.000 0.848 25 R HN 0.354 nan 8.270 nan 0.000 0.430 26 R N -0.142 120.161 120.500 -0.328 0.000 2.185 26 R HA -0.163 4.177 4.340 -0.000 0.000 0.247 26 R C 1.921 178.065 176.300 -0.260 0.000 1.159 26 R CA 1.394 57.268 56.100 -0.377 0.000 0.988 26 R CB -0.443 29.498 30.300 -0.598 0.000 0.871 26 R HN 0.218 nan 8.270 nan 0.000 0.458 27 F N -0.754 119.216 119.950 0.033 0.000 2.274 27 F HA 0.269 4.796 4.527 -0.000 0.000 0.288 27 F C 1.480 177.299 175.800 0.031 0.000 1.069 27 F CA 0.732 58.751 58.000 0.031 0.000 1.343 27 F CB -0.172 38.852 39.000 0.041 0.000 1.089 27 F HN 0.175 nan 8.300 nan 0.000 0.517 28 G N 0.481 109.404 108.800 0.206 0.000 2.618 28 G HA2 0.275 4.235 3.960 -0.000 0.000 0.234 28 G HA3 0.275 4.235 3.960 -0.000 0.000 0.234 28 G C -1.512 173.465 174.900 0.128 0.000 2.826 28 G CA -0.611 44.566 45.100 0.128 0.000 0.836 28 G HN 0.088 nan 8.290 nan 0.000 0.498 29 V N 0.182 120.171 119.914 0.125 0.000 2.577 29 V HA 0.480 4.599 4.120 -0.000 0.000 0.303 29 V C -0.186 175.942 176.094 0.057 0.000 1.042 29 V CA -1.336 61.040 62.300 0.127 0.000 0.872 29 V CB 1.908 33.878 31.823 0.245 0.000 0.998 29 V HN 0.353 nan 8.190 nan 0.000 0.423 30 D N 6.501 126.904 120.400 0.005 0.000 2.472 30 D HA 0.096 4.736 4.640 -0.000 0.000 0.237 30 D C -1.164 175.105 176.300 -0.051 0.000 1.141 30 D CA -1.190 52.790 54.000 -0.033 0.000 0.875 30 D CB 1.894 42.657 40.800 -0.061 0.000 1.192 30 D HN 0.284 nan 8.370 nan 0.000 0.450 31 P HA -0.167 nan 4.420 nan 0.000 0.216 31 P C 0.614 177.859 177.300 -0.092 0.000 1.150 31 P CA 1.278 64.346 63.100 -0.053 0.000 0.843 31 P CB 0.340 32.014 31.700 -0.045 0.000 0.787 32 D N -0.518 119.817 120.400 -0.108 0.000 2.183 32 D HA -0.128 4.512 4.640 -0.000 0.000 0.203 32 D C 1.974 178.142 176.300 -0.220 0.000 0.969 32 D CA 0.829 54.745 54.000 -0.140 0.000 0.842 32 D CB -0.057 40.672 40.800 -0.120 0.000 0.957 32 D HN 0.094 nan 8.370 nan 0.000 0.484 33 K N 1.610 121.854 120.400 -0.260 0.000 1.984 33 K HA -0.158 4.161 4.320 -0.000 0.000 0.209 33 K C 2.030 178.246 176.600 -0.640 0.000 1.046 33 K CA 1.094 57.086 56.287 -0.492 0.000 0.934 33 K CB -0.500 31.735 32.500 -0.442 0.000 0.717 33 K HN 0.195 nan 8.250 nan 0.000 0.438 34 E N 0.674 120.694 120.200 -0.299 0.000 2.160 34 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 34 E C 2.073 178.485 176.600 -0.313 0.000 0.991 34 E CA 1.276 57.564 56.400 -0.187 0.000 0.810 34 E CB -0.236 29.505 29.700 0.067 0.000 0.742 34 E HN 0.255 nan 8.360 nan 0.000 0.466 35 L N -0.212 120.871 121.223 -0.233 0.000 2.201 35 L HA -0.047 4.293 4.340 -0.000 0.000 0.212 35 L C 2.260 178.997 176.870 -0.222 0.000 1.105 35 L CA 1.649 56.373 54.840 -0.194 0.000 0.775 35 L CB -0.298 41.673 42.059 -0.147 0.000 0.913 35 L HN 0.037 nan 8.230 nan 0.000 0.440 36 S N -1.600 113.912 115.700 -0.314 0.000 2.377 36 S HA -0.071 4.398 4.470 -0.000 0.000 0.223 36 S C 1.810 176.225 174.600 -0.308 0.000 1.030 36 S CA 0.589 58.606 58.200 -0.305 0.000 0.970 36 S CB -0.368 62.611 63.200 -0.367 0.000 0.830 36 S HN 0.564 nan 8.310 nan 0.000 0.473 37 Y N 2.254 122.258 120.300 -0.493 0.000 2.081 37 Y HA -0.117 4.433 4.550 -0.000 0.000 0.280 37 Y C 2.467 177.980 175.900 -0.644 0.000 1.163 37 Y CA 1.239 58.865 58.100 -0.790 0.000 1.135 37 Y CB -0.871 36.536 38.460 -1.755 0.000 0.970 37 Y HN 0.176 nan 8.280 nan 0.000 0.498 38 R N 0.054 120.301 120.500 -0.421 0.000 2.147 38 R HA -0.267 4.073 4.340 -0.000 0.000 0.225 38 R C 2.287 178.656 176.300 0.114 0.000 1.120 38 R CA 2.285 58.408 56.100 0.040 0.000 0.891 38 R CB -0.738 29.608 30.300 0.078 0.000 0.822 38 R HN 0.455 nan 8.270 nan 0.000 0.433 39 Q N 0.286 120.129 119.800 0.072 0.000 2.156 39 Q HA -0.289 4.051 4.340 -0.000 0.000 0.211 39 Q C 2.280 178.289 176.000 0.016 0.000 0.995 39 Q CA 1.633 57.473 55.803 0.061 0.000 0.877 39 Q CB -0.258 28.490 28.738 0.016 0.000 0.920 39 Q HN 0.431 nan 8.270 nan 0.000 0.416 40 Q N 0.028 119.818 119.800 -0.017 0.000 2.050 40 Q HA -0.152 4.187 4.340 -0.000 0.000 0.202 40 Q C 2.248 178.252 176.000 0.007 0.000 0.980 40 Q CA 1.409 57.204 55.803 -0.014 0.000 0.840 40 Q CB -0.225 28.499 28.738 -0.023 0.000 0.898 40 Q HN 0.463 nan 8.270 nan 0.000 0.424 41 A N 0.767 123.613 122.820 0.044 0.000 2.024 41 A HA -0.154 4.166 4.320 -0.000 0.000 0.220 41 A C 2.181 179.773 177.584 0.015 0.000 1.164 41 A CA 1.677 53.766 52.037 0.088 0.000 0.643 41 A CB -0.521 18.614 19.000 0.226 0.000 0.806 41 A HN 0.426 nan 8.150 nan 0.000 0.451 42 A N -0.246 122.544 122.820 -0.051 0.000 2.014 42 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 42 A C 1.935 179.392 177.584 -0.212 0.000 1.163 42 A CA 1.581 53.475 52.037 -0.237 0.000 0.652 42 A CB -0.512 18.246 19.000 -0.404 0.000 0.808 42 A HN 0.517 nan 8.150 nan 0.000 0.449 43 N N -0.340 118.304 118.700 -0.094 0.000 2.331 43 N HA -0.061 4.679 4.740 -0.000 0.000 0.180 43 N C 0.939 176.419 175.510 -0.050 0.000 1.019 43 N CA 0.681 53.698 53.050 -0.056 0.000 0.881 43 N CB -0.276 38.197 38.487 -0.023 0.000 0.972 43 N HN 0.328 nan 8.380 nan 0.000 0.435 44 L N 0.587 121.782 121.223 -0.046 0.000 2.737 44 L HA 0.329 4.668 4.340 -0.000 0.000 0.236 44 L C 0.844 177.684 176.870 -0.050 0.000 1.219 44 L CA 0.317 55.135 54.840 -0.038 0.000 1.021 44 L CB -0.152 41.894 42.059 -0.021 0.000 1.291 44 L HN 0.175 nan 8.230 nan 0.000 0.470 45 L N -2.951 118.224 121.223 -0.080 0.000 2.481 45 L HA 0.076 4.416 4.340 -0.000 0.000 0.253 45 L C 1.746 178.552 176.870 -0.107 0.000 1.071 45 L CA 0.252 55.032 54.840 -0.099 0.000 1.189 45 L CB 0.084 42.066 42.059 -0.128 0.000 2.356 45 L HN 0.232 nan 8.230 nan 0.000 0.545 46 Q N 0.635 120.349 119.800 -0.144 0.000 2.020 46 Q HA -0.148 4.192 4.340 -0.000 0.000 0.198 46 Q C 1.051 177.043 176.000 -0.013 0.000 0.974 46 Q CA 2.375 58.139 55.803 -0.064 0.000 0.829 46 Q CB -0.028 28.687 28.738 -0.039 0.000 0.894 46 Q HN 0.405 nan 8.270 nan 0.000 0.433 47 D N -1.039 119.349 120.400 -0.020 0.000 2.340 47 D HA 0.075 4.714 4.640 -0.000 0.000 0.220 47 D C 1.300 177.594 176.300 -0.009 0.000 1.039 47 D CA 0.241 54.240 54.000 -0.002 0.000 0.866 47 D CB 0.195 40.997 40.800 0.004 0.000 0.913 47 D HN 0.299 nan 8.370 nan 0.000 0.523 48 M N -0.943 118.642 119.600 -0.025 0.000 2.412 48 M HA 0.115 4.595 4.480 -0.000 0.000 0.263 48 M C 1.883 178.161 176.300 -0.038 0.000 1.122 48 M CA 0.813 56.096 55.300 -0.028 0.000 1.179 48 M CB 0.236 32.814 32.600 -0.038 0.000 1.335 48 M HN 0.033 nan 8.290 nan 0.000 0.465 49 G N -0.322 108.451 108.800 -0.044 0.000 2.559 49 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 49 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 49 G C 1.239 176.121 174.900 -0.030 0.000 1.126 49 G CA 0.200 45.271 45.100 -0.049 0.000 0.778 49 G HN 0.519 nan 8.290 nan 0.000 0.543 50 Q N -0.526 119.266 119.800 -0.013 0.000 2.369 50 Q HA 0.084 4.424 4.340 -0.000 0.000 0.206 50 Q C 2.581 178.584 176.000 0.006 0.000 0.963 50 Q CA 0.259 56.065 55.803 0.004 0.000 0.894 50 Q CB 0.032 28.779 28.738 0.016 0.000 0.965 50 Q HN 0.396 nan 8.270 nan 0.000 0.475 51 R N -0.184 120.315 120.500 -0.002 0.000 2.127 51 R HA 0.028 4.368 4.340 -0.000 0.000 0.217 51 R C 1.687 177.985 176.300 -0.003 0.000 1.074 51 R CA 0.516 56.623 56.100 0.011 0.000 0.991 51 R CB 0.167 30.479 30.300 0.020 0.000 0.895 51 R HN 0.180 nan 8.270 nan 0.000 0.450 52 L N 0.167 121.353 121.223 -0.062 0.000 2.599 52 L HA 0.075 4.415 4.340 -0.000 0.000 0.230 52 L C 0.298 177.140 176.870 -0.047 0.000 1.141 52 L CA 0.422 55.188 54.840 -0.122 0.000 0.877 52 L CB -0.368 41.568 42.059 -0.206 0.000 1.009 52 L HN 0.291 nan 8.230 nan 0.000 0.447 53 N N -1.213 117.478 118.700 -0.016 0.000 2.747 53 N HA -0.185 4.555 4.740 -0.000 0.000 0.249 53 N C -0.000 175.507 175.510 -0.006 0.000 1.107 53 N CA -0.152 52.898 53.050 0.001 0.000 0.707 53 N CB -0.416 38.080 38.487 0.015 0.000 1.054 53 N HN 0.065 nan 8.380 nan 0.000 0.555 54 V N 0.470 120.374 119.914 -0.017 0.000 2.953 54 V HA 0.228 4.348 4.120 -0.000 0.000 0.304 54 V C 0.851 176.941 176.094 -0.005 0.000 1.073 54 V CA 0.002 62.293 62.300 -0.016 0.000 1.064 54 V CB 1.713 33.519 31.823 -0.029 0.000 1.047 54 V HN 0.309 nan 8.190 nan 0.000 0.478 55 S N 2.614 118.312 115.700 -0.004 0.000 2.549 55 S HA 0.002 4.472 4.470 -0.000 0.000 0.286 55 S C 0.957 175.561 174.600 0.006 0.000 1.314 55 S CA 0.155 58.355 58.200 0.001 0.000 1.062 55 S CB 1.020 64.220 63.200 -0.001 0.000 0.865 55 S HN 0.809 nan 8.310 nan 0.000 0.498 56 Q N 3.650 123.461 119.800 0.019 0.000 2.173 56 Q HA -0.184 4.156 4.340 -0.000 0.000 0.208 56 Q C 1.808 177.816 176.000 0.014 0.000 0.989 56 Q CA 2.671 58.496 55.803 0.037 0.000 0.872 56 Q CB -0.638 28.150 28.738 0.084 0.000 0.909 56 Q HN 0.888 nan 8.270 nan 0.000 0.420 57 L N -2.458 118.767 121.223 0.004 0.000 2.313 57 L HA 0.108 4.448 4.340 -0.000 0.000 0.214 57 L C 1.848 178.721 176.870 0.006 0.000 1.119 57 L CA 1.726 56.555 54.840 -0.018 0.000 0.809 57 L CB -0.711 41.350 42.059 0.003 0.000 0.933 57 L HN -0.058 nan 8.230 nan 0.000 0.449 58 T N 0.297 114.847 114.554 -0.006 0.000 2.867 58 T HA 0.033 4.383 4.350 -0.000 0.000 0.268 58 T C 1.820 176.498 174.700 -0.036 0.000 1.057 58 T CA 1.944 64.029 62.100 -0.024 0.000 1.136 58 T CB -0.231 68.622 68.868 -0.024 0.000 0.874 58 T HN 0.332 nan 8.240 nan 0.000 0.466 59 I N 0.876 121.435 120.570 -0.017 0.000 2.494 59 I HA -0.030 4.139 4.170 -0.000 0.000 0.250 59 I C 2.285 178.404 176.117 0.003 0.000 1.112 59 I CA 0.435 61.722 61.300 -0.021 0.000 1.438 59 I CB -0.118 37.884 38.000 0.004 0.000 1.111 59 I HN 0.064 nan 8.210 nan 0.000 0.431 60 N N 0.558 119.281 118.700 0.038 0.000 2.094 60 N HA -0.175 4.565 4.740 -0.000 0.000 0.191 60 N C 1.785 177.350 175.510 0.091 0.000 1.023 60 N CA 2.077 55.157 53.050 0.050 0.000 0.857 60 N CB -0.663 37.768 38.487 -0.094 0.000 1.013 60 N HN 0.321 nan 8.380 nan 0.000 0.426 61 T N 0.800 115.457 114.554 0.171 0.000 2.833 61 T HA -0.026 4.323 4.350 -0.000 0.000 0.269 61 T C 1.987 176.592 174.700 -0.158 0.000 1.054 61 T CA 1.172 63.343 62.100 0.119 0.000 1.135 61 T CB -0.258 68.603 68.868 -0.013 0.000 0.869 61 T HN 0.339 nan 8.240 nan 0.000 0.466 62 A N 2.119 124.821 122.820 -0.196 0.000 1.877 62 A HA -0.025 4.294 4.320 -0.000 0.000 0.216 62 A C 2.256 179.778 177.584 -0.104 0.000 1.186 62 A CA 1.091 52.975 52.037 -0.254 0.000 0.620 62 A CB -0.655 18.241 19.000 -0.174 0.000 0.822 62 A HN 0.439 nan 8.150 nan 0.000 0.443 63 I N 0.412 120.939 120.570 -0.073 0.000 2.335 63 I HA -0.204 3.966 4.170 -0.000 0.000 0.251 63 I C 2.369 178.460 176.117 -0.043 0.000 1.129 63 I CA 1.269 62.511 61.300 -0.097 0.000 1.402 63 I CB -1.448 36.467 38.000 -0.142 0.000 1.069 63 I HN 0.136 nan 8.210 nan 0.000 0.424 64 V N 0.333 120.288 119.914 0.069 0.000 2.392 64 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 64 V C 2.418 178.681 176.094 0.283 0.000 1.059 64 V CA 1.791 64.206 62.300 0.192 0.000 1.051 64 V CB -0.923 31.080 31.823 0.299 0.000 0.658 64 V HN 0.240 nan 8.190 nan 0.000 0.455 65 Y N -1.504 118.784 120.300 -0.020 0.000 2.243 65 Y HA -0.049 4.501 4.550 -0.000 0.000 0.293 65 Y C 2.451 178.362 175.900 0.019 0.000 1.124 65 Y CA 0.868 58.935 58.100 -0.055 0.000 1.159 65 Y CB -0.679 37.732 38.460 -0.083 0.000 1.008 65 Y HN 0.119 nan 8.280 nan 0.000 0.527 66 M N -0.471 119.272 119.600 0.238 0.000 2.086 66 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 66 M C 1.818 178.435 176.300 0.528 0.000 1.067 66 M CA 1.985 57.471 55.300 0.310 0.000 1.116 66 M CB -0.768 32.018 32.600 0.310 0.000 1.348 66 M HN 0.277 nan 8.290 nan 0.000 0.407 67 H N -0.008 119.238 119.070 0.293 0.000 2.387 67 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 67 H C 2.140 177.600 175.328 0.221 0.000 1.099 67 H CA 1.844 58.062 56.048 0.282 0.000 1.315 67 H CB -0.181 29.716 29.762 0.224 0.000 1.380 67 H HN 0.384 nan 8.280 nan 0.000 0.513 68 R N -1.126 119.517 120.500 0.237 0.000 2.066 68 R HA 0.004 4.344 4.340 -0.000 0.000 0.224 68 R C 2.062 178.355 176.300 -0.011 0.000 1.122 68 R CA 0.758 56.890 56.100 0.053 0.000 0.974 68 R CB -0.530 29.572 30.300 -0.331 0.000 0.871 68 R HN 0.197 nan 8.270 nan 0.000 0.435 69 F N 0.477 120.301 119.950 -0.211 0.000 2.085 69 F HA -0.290 4.237 4.527 -0.000 0.000 0.299 69 F C 1.000 176.504 175.800 -0.494 0.000 1.096 69 F CA 1.627 59.389 58.000 -0.397 0.000 1.227 69 F CB -0.142 38.548 39.000 -0.517 0.000 0.983 69 F HN 0.045 nan 8.300 nan 0.000 0.482 70 Y N -0.461 119.753 120.300 -0.144 0.000 2.470 70 Y HA 0.088 4.638 4.550 -0.000 0.000 0.302 70 Y C 1.436 177.202 175.900 -0.222 0.000 1.194 70 Y CA -0.018 57.880 58.100 -0.337 0.000 1.271 70 Y CB -0.638 37.510 38.460 -0.520 0.000 1.092 70 Y HN 0.087 nan 8.280 nan 0.000 0.513 71 M N -0.763 118.775 119.600 -0.104 0.000 2.453 71 M HA 0.181 4.661 4.480 -0.000 0.000 0.239 71 M C 0.172 176.358 176.300 -0.189 0.000 1.151 71 M CA 0.814 56.024 55.300 -0.151 0.000 0.989 71 M CB 0.091 32.600 32.600 -0.151 0.000 1.548 71 M HN 0.366 nan 8.290 nan 0.000 0.479 72 I N -2.239 118.200 120.570 -0.218 0.000 5.080 72 I HA 0.010 4.179 4.170 -0.000 0.000 0.356 72 I C 0.838 176.824 176.117 -0.218 0.000 1.231 72 I CA 0.165 61.337 61.300 -0.213 0.000 1.458 72 I CB 0.466 38.334 38.000 -0.220 0.000 1.672 72 I HN 0.071 nan 8.210 nan 0.000 0.568 73 Q N -0.015 119.596 119.800 -0.316 0.000 3.018 73 Q HA 0.672 5.011 4.340 -0.000 0.000 0.209 73 Q C -0.383 175.686 176.000 0.115 0.000 1.036 73 Q CA -0.529 55.142 55.803 -0.221 0.000 0.886 73 Q CB 1.425 29.581 28.738 -0.971 0.000 2.058 73 Q HN 0.018 nan 8.270 nan 0.000 0.452 74 S N -1.682 114.249 115.700 0.385 0.000 2.579 74 S HA 0.499 4.969 4.470 -0.000 0.000 0.272 74 S C -0.547 174.267 174.600 0.357 0.000 1.141 74 S CA -0.538 57.913 58.200 0.418 0.000 0.843 74 S CB 0.618 64.191 63.200 0.621 0.000 1.122 74 S HN 0.461 nan 8.310 nan 0.000 0.468 75 F N 1.112 121.132 119.950 0.117 0.000 2.569 75 F HA 0.064 4.591 4.527 -0.000 0.000 0.295 75 F C 2.576 178.210 175.800 -0.278 0.000 1.115 75 F CA 1.105 58.937 58.000 -0.280 0.000 1.450 75 F CB -0.188 38.186 39.000 -1.044 0.000 1.107 75 F HN 0.653 nan 8.300 nan 0.000 0.563 76 T N -0.877 113.688 114.554 0.019 0.000 2.851 76 T HA -0.076 4.274 4.350 -0.000 0.000 0.262 76 T C 1.967 176.622 174.700 -0.076 0.000 1.043 76 T CA 0.844 62.929 62.100 -0.025 0.000 1.140 76 T CB -0.272 68.607 68.868 0.019 0.000 0.872 76 T HN 0.217 nan 8.240 nan 0.000 0.446 77 R N 1.133 121.554 120.500 -0.131 0.000 2.051 77 R HA 0.153 4.493 4.340 -0.000 0.000 0.225 77 R C 0.269 176.363 176.300 -0.344 0.000 1.155 77 R CA 0.667 56.546 56.100 -0.370 0.000 0.945 77 R CB -0.612 29.275 30.300 -0.689 0.000 0.840 77 R HN 0.414 nan 8.270 nan 0.000 0.432 78 F N 3.846 123.838 119.950 0.070 0.000 2.334 78 F HA 0.357 4.884 4.527 -0.000 0.000 0.365 78 F C -2.062 173.872 175.800 0.225 0.000 1.124 78 F CA -3.041 55.047 58.000 0.147 0.000 1.166 78 F CB 0.665 39.794 39.000 0.215 0.000 1.355 78 F HN -0.092 nan 8.300 nan 0.000 0.532 79 P HA 0.101 nan 4.420 nan 0.000 0.281 79 P C 0.862 178.328 177.300 0.276 0.000 1.252 79 P CA -0.024 63.200 63.100 0.208 0.000 0.778 79 P CB 1.629 33.391 31.700 0.102 0.000 0.895 80 G N 3.904 112.904 108.800 0.333 0.000 2.462 80 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.220 80 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.220 80 G C 1.318 176.306 174.900 0.147 0.000 1.121 80 G CA 0.289 45.574 45.100 0.308 0.000 0.758 80 G HN 0.435 nan 8.290 nan 0.000 0.559 81 N N 0.651 119.417 118.700 0.109 0.000 2.096 81 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 81 N C 2.201 177.734 175.510 0.039 0.000 1.017 81 N CA 1.825 54.906 53.050 0.051 0.000 0.870 81 N CB -0.260 38.252 38.487 0.041 0.000 1.024 81 N HN 0.422 nan 8.380 nan 0.000 0.434 82 S N -0.854 114.880 115.700 0.058 0.000 2.524 82 S HA 0.145 4.615 4.470 -0.000 0.000 0.222 82 S C 1.788 176.387 174.600 -0.002 0.000 1.040 82 S CA -0.202 58.017 58.200 0.033 0.000 0.915 82 S CB 0.039 63.267 63.200 0.046 0.000 0.831 82 S HN 0.004 nan 8.310 nan 0.000 0.492 83 V N 2.726 122.642 119.914 0.003 0.000 2.490 83 V HA -0.084 4.036 4.120 -0.000 0.000 0.250 83 V C 2.961 178.968 176.094 -0.145 0.000 1.061 83 V CA 1.768 63.983 62.300 -0.141 0.000 1.064 83 V CB -1.352 30.369 31.823 -0.169 0.000 0.670 83 V HN 0.602 nan 8.190 nan 0.000 0.461 84 A N 0.793 123.587 122.820 -0.043 0.000 1.865 84 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 84 A C 0.578 178.124 177.584 -0.065 0.000 1.191 84 A CA 2.094 54.105 52.037 -0.043 0.000 0.623 84 A CB -1.950 17.042 19.000 -0.014 0.000 0.826 84 A HN 0.545 nan 8.150 nan 0.000 0.444 85 P HA -0.069 nan 4.420 nan 0.000 0.220 85 P C 1.556 178.820 177.300 -0.060 0.000 1.148 85 P CA 1.627 64.689 63.100 -0.063 0.000 0.803 85 P CB -0.091 31.573 31.700 -0.061 0.000 0.782 86 A N 0.350 123.126 122.820 -0.074 0.000 1.873 86 A HA -0.064 4.256 4.320 -0.000 0.000 0.215 86 A C 2.303 179.876 177.584 -0.018 0.000 1.186 86 A CA 2.011 54.015 52.037 -0.055 0.000 0.616 86 A CB -1.543 17.370 19.000 -0.145 0.000 0.823 86 A HN 0.206 nan 8.150 nan 0.000 0.442 87 A N -1.308 121.459 122.820 -0.089 0.000 2.066 87 A HA 0.163 4.482 4.320 -0.000 0.000 0.218 87 A C 1.712 179.245 177.584 -0.086 0.000 1.157 87 A CA 1.149 53.149 52.037 -0.061 0.000 0.670 87 A CB -0.305 18.648 19.000 -0.078 0.000 0.804 87 A HN 0.468 nan 8.150 nan 0.000 0.453 88 L N -1.435 119.761 121.223 -0.046 0.000 2.627 88 L HA 0.241 4.580 4.340 -0.000 0.000 0.233 88 L C 1.138 178.059 176.870 0.084 0.000 1.144 88 L CA 0.685 55.504 54.840 -0.035 0.000 0.892 88 L CB -0.948 41.081 42.059 -0.049 0.000 1.039 88 L HN 0.415 nan 8.230 nan 0.000 0.442 89 F N -1.841 118.052 119.950 -0.095 0.000 2.557 89 F HA 0.131 4.658 4.527 -0.000 0.000 0.278 89 F C 1.793 177.562 175.800 -0.052 0.000 1.051 89 F CA 0.362 58.325 58.000 -0.060 0.000 1.357 89 F CB -0.059 38.918 39.000 -0.038 0.000 1.104 89 F HN -0.018 nan 8.300 nan 0.000 0.654 90 L N 0.506 121.736 121.223 0.012 0.000 2.056 90 L HA -0.014 4.326 4.340 -0.000 0.000 0.207 90 L C 2.633 179.438 176.870 -0.109 0.000 1.078 90 L CA 1.911 56.724 54.840 -0.047 0.000 0.749 90 L CB -1.398 40.748 42.059 0.144 0.000 0.901 90 L HN 0.142 nan 8.230 nan 0.000 0.433 91 A N -0.742 121.933 122.820 -0.243 0.000 1.873 91 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 91 A C 2.474 179.977 177.584 -0.136 0.000 1.186 91 A CA 1.721 53.578 52.037 -0.301 0.000 0.616 91 A CB -1.060 17.692 19.000 -0.413 0.000 0.823 91 A HN 0.383 nan 8.150 nan 0.000 0.442 92 A N 0.616 123.391 122.820 -0.074 0.000 1.859 92 A HA -0.314 4.006 4.320 -0.000 0.000 0.218 92 A C 2.050 179.614 177.584 -0.032 0.000 1.242 92 A CA 2.545 54.572 52.037 -0.017 0.000 0.661 92 A CB -0.908 18.140 19.000 0.081 0.000 0.842 92 A HN 0.575 nan 8.150 nan 0.000 0.455 93 K N -0.613 119.750 120.400 -0.062 0.000 2.059 93 K HA -0.141 4.178 4.320 -0.000 0.000 0.212 93 K C 1.682 178.244 176.600 -0.062 0.000 1.050 93 K CA 1.640 57.876 56.287 -0.086 0.000 0.927 93 K CB -0.798 31.591 32.500 -0.185 0.000 0.714 93 K HN 0.270 nan 8.250 nan 0.000 0.447 94 V N 2.214 122.090 119.914 -0.064 0.000 2.469 94 V HA -0.187 3.933 4.120 -0.000 0.000 0.251 94 V C 1.344 177.418 176.094 -0.034 0.000 1.064 94 V CA 1.663 63.940 62.300 -0.039 0.000 1.066 94 V CB -0.446 31.363 31.823 -0.023 0.000 0.667 94 V HN 0.337 nan 8.190 nan 0.000 0.461 95 E N -0.501 119.676 120.200 -0.039 0.000 2.349 95 E HA 0.118 4.468 4.350 -0.000 0.000 0.201 95 E C 0.632 177.220 176.600 -0.020 0.000 1.087 95 E CA -0.236 56.146 56.400 -0.030 0.000 1.128 95 E CB 0.334 30.013 29.700 -0.035 0.000 1.188 95 E HN 0.399 nan 8.360 nan 0.000 0.445 96 E N 0.785 120.974 120.200 -0.019 0.000 3.146 96 E HA -0.250 4.099 4.350 -0.000 0.000 0.277 96 E C -0.527 176.070 176.600 -0.004 0.000 1.003 96 E CA 1.467 57.860 56.400 -0.011 0.000 0.861 96 E CB -1.477 28.218 29.700 -0.008 0.000 1.436 96 E HN 0.591 nan 8.360 nan 0.000 0.455 97 Q N -1.629 118.169 119.800 -0.003 0.000 3.412 97 Q HA 0.481 4.820 4.340 -0.000 0.000 0.219 97 Q C -2.614 173.396 176.000 0.017 0.000 0.913 97 Q CA -1.446 54.362 55.803 0.008 0.000 0.722 97 Q CB 1.861 30.603 28.738 0.006 0.000 1.385 97 Q HN -0.072 nan 8.270 nan 0.000 0.461 98 P HA 0.416 nan 4.420 nan 0.000 0.302 98 P C -0.669 176.688 177.300 0.094 0.000 1.307 98 P CA -0.335 62.811 63.100 0.078 0.000 0.754 98 P CB 0.913 32.672 31.700 0.099 0.000 1.298 99 K N -1.163 119.324 120.400 0.145 0.000 2.466 99 K HA 0.353 4.673 4.320 -0.000 0.000 0.260 99 K C -0.336 176.332 176.600 0.114 0.000 1.011 99 K CA -0.891 55.449 56.287 0.088 0.000 0.871 99 K CB 1.552 34.032 32.500 -0.033 0.000 1.404 99 K HN 0.375 nan 8.250 nan 0.000 0.450 100 K N 1.324 121.775 120.400 0.084 0.000 2.382 100 K HA 0.141 4.461 4.320 -0.000 0.000 0.275 100 K C 1.176 177.704 176.600 -0.120 0.000 1.009 100 K CA -0.403 55.911 56.287 0.045 0.000 0.970 100 K CB 0.635 33.188 32.500 0.088 0.000 0.934 100 K HN 0.345 nan 8.250 nan 0.000 0.479 101 L N 2.133 123.193 121.223 -0.272 0.000 2.187 101 L HA -0.199 4.141 4.340 -0.000 0.000 0.213 101 L C 2.168 178.957 176.870 -0.134 0.000 1.100 101 L CA 1.927 56.502 54.840 -0.443 0.000 0.765 101 L CB -0.280 41.536 42.059 -0.404 0.000 0.904 101 L HN 0.904 nan 8.230 nan 0.000 0.437 102 E N -1.321 118.893 120.200 0.023 0.000 2.158 102 E HA -0.254 4.096 4.350 -0.000 0.000 0.191 102 E C 1.953 178.636 176.600 0.137 0.000 0.982 102 E CA 0.738 57.230 56.400 0.153 0.000 0.823 102 E CB -0.146 29.641 29.700 0.144 0.000 0.766 102 E HN 0.660 nan 8.360 nan 0.000 0.468 103 H N -0.555 118.504 119.070 -0.017 0.000 2.448 103 H HA 0.022 4.578 4.556 -0.000 0.000 0.292 103 H C 2.129 177.439 175.328 -0.030 0.000 1.035 103 H CA 0.649 56.687 56.048 -0.017 0.000 1.349 103 H CB 0.562 30.315 29.762 -0.015 0.000 1.425 103 H HN 0.037 nan 8.280 nan 0.000 0.539 104 V N 1.275 121.181 119.914 -0.014 0.000 2.469 104 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 104 V C 2.150 178.224 176.094 -0.034 0.000 1.064 104 V CA 1.701 63.937 62.300 -0.107 0.000 1.066 104 V CB -0.287 31.391 31.823 -0.242 0.000 0.667 104 V HN 0.475 nan 8.190 nan 0.000 0.461 105 I N -1.284 119.300 120.570 0.024 0.000 3.030 105 I HA -0.041 4.129 4.170 -0.000 0.000 0.270 105 I C 1.927 178.133 176.117 0.148 0.000 1.211 105 I CA 0.671 62.025 61.300 0.089 0.000 1.479 105 I CB -0.221 37.865 38.000 0.142 0.000 1.105 105 I HN 0.159 nan 8.210 nan 0.000 0.447 106 K N 0.510 121.011 120.400 0.168 0.000 2.476 106 K HA 0.117 4.437 4.320 -0.000 0.000 0.196 106 K C 1.225 177.957 176.600 0.219 0.000 1.025 106 K CA 0.051 56.440 56.287 0.169 0.000 1.138 106 K CB 0.466 33.025 32.500 0.097 0.000 0.860 106 K HN 0.104 nan 8.250 nan 0.000 0.515 107 V N -1.138 118.878 119.914 0.170 0.000 3.455 107 V HA 0.090 4.210 4.120 -0.000 0.000 0.250 107 V C 1.758 177.902 176.094 0.084 0.000 1.230 107 V CA 0.927 63.294 62.300 0.111 0.000 1.105 107 V CB 0.762 32.597 31.823 0.020 0.000 0.850 107 V HN 0.275 nan 8.190 nan 0.000 0.461 108 A N 0.118 122.991 122.820 0.088 0.000 1.873 108 A HA -0.271 4.048 4.320 -0.000 0.000 0.215 108 A C 1.999 179.643 177.584 0.100 0.000 1.186 108 A CA 2.400 54.477 52.037 0.068 0.000 0.616 108 A CB -0.791 18.252 19.000 0.072 0.000 0.823 108 A HN 0.691 nan 8.150 nan 0.000 0.442 109 H N 0.328 119.457 119.070 0.097 0.000 2.267 109 H HA -0.127 4.429 4.556 -0.000 0.000 0.297 109 H C 2.299 177.687 175.328 0.100 0.000 1.080 109 H CA 2.822 58.960 56.048 0.149 0.000 1.278 109 H CB -0.167 29.671 29.762 0.126 0.000 1.365 109 H HN 0.507 nan 8.280 nan 0.000 0.489 110 T N -1.990 112.712 114.554 0.246 0.000 2.977 110 T HA -0.167 4.182 4.350 -0.000 0.000 0.271 110 T C 2.278 177.015 174.700 0.061 0.000 1.105 110 T CA 1.031 63.222 62.100 0.152 0.000 1.116 110 T CB -0.786 68.156 68.868 0.123 0.000 0.878 110 T HN 0.410 nan 8.240 nan 0.000 0.509 111 C N -0.137 119.180 119.300 0.027 0.000 2.568 111 C HA 0.408 4.867 4.460 -0.000 0.000 0.284 111 C C 2.638 177.573 174.990 -0.092 0.000 1.338 111 C CA -0.204 58.802 59.018 -0.020 0.000 1.724 111 C CB -1.027 26.705 27.740 -0.014 0.000 2.131 111 C HN 0.516 nan 8.230 nan 0.000 0.513 112 L N -0.310 120.803 121.223 -0.184 0.000 2.022 112 L HA 0.001 4.341 4.340 -0.000 0.000 0.204 112 L C 0.710 177.273 176.870 -0.511 0.000 1.076 112 L CA 1.184 55.777 54.840 -0.412 0.000 0.749 112 L CB -0.497 41.179 42.059 -0.640 0.000 0.903 112 L HN 0.461 nan 8.230 nan 0.000 0.439 113 H N 0.445 119.410 119.070 -0.175 0.000 2.628 113 H HA 0.203 4.759 4.556 -0.000 0.000 0.250 113 H C -1.911 173.335 175.328 -0.137 0.000 1.442 113 H CA -2.007 53.913 56.048 -0.214 0.000 1.282 113 H CB 0.301 29.825 29.762 -0.397 0.000 1.487 113 H HN 0.199 nan 8.280 nan 0.000 0.544 114 P HA 0.041 nan 4.420 nan 0.000 0.255 114 P C 0.552 177.898 177.300 0.076 0.000 1.301 114 P CA 0.446 63.583 63.100 0.061 0.000 0.817 114 P CB 0.491 32.209 31.700 0.030 0.000 1.259 115 Q N -0.887 118.962 119.800 0.081 0.000 2.459 115 Q HA 0.135 4.474 4.340 -0.000 0.000 0.260 115 Q C 0.300 176.357 176.000 0.096 0.000 0.828 115 Q CA -0.143 55.705 55.803 0.075 0.000 0.987 115 Q CB 0.401 29.170 28.738 0.052 0.000 1.216 115 Q HN 0.355 nan 8.270 nan 0.000 0.558 116 E N 2.066 122.332 120.200 0.109 0.000 2.413 116 E HA 0.124 4.473 4.350 -0.000 0.000 0.263 116 E C -0.385 176.379 176.600 0.275 0.000 1.015 116 E CA -0.084 56.395 56.400 0.132 0.000 0.916 116 E CB 0.808 30.530 29.700 0.037 0.000 0.947 116 E HN -0.047 nan 8.360 nan 0.000 0.440 117 S N 1.474 117.268 115.700 0.156 0.000 2.549 117 S HA -0.059 4.411 4.470 -0.000 0.000 0.278 117 S C 0.178 174.777 174.600 -0.001 0.000 1.344 117 S CA -0.414 57.834 58.200 0.079 0.000 1.025 117 S CB 0.246 63.459 63.200 0.021 0.000 0.851 117 S HN 0.322 nan 8.310 nan 0.000 0.530 118 L N 5.272 126.407 121.223 -0.146 0.000 2.514 118 L HA 0.217 4.557 4.340 -0.000 0.000 0.280 118 L C -1.589 175.026 176.870 -0.424 0.000 1.223 118 L CA -1.001 53.608 54.840 -0.386 0.000 0.864 118 L CB 0.209 42.138 42.059 -0.216 0.000 1.118 118 L HN 0.501 nan 8.230 nan 0.000 0.494 119 P HA 0.119 nan 4.420 nan 0.000 0.274 119 P C -1.481 175.678 177.300 -0.235 0.000 1.260 119 P CA -0.339 62.580 63.100 -0.302 0.000 0.793 119 P CB 0.579 32.163 31.700 -0.193 0.000 1.048 120 D N -1.537 118.752 120.400 -0.186 0.000 2.646 120 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 120 D C 0.766 176.852 176.300 -0.356 0.000 1.099 120 D CA -0.474 53.400 54.000 -0.210 0.000 0.849 120 D CB 1.418 42.157 40.800 -0.101 0.000 1.448 120 D HN 0.059 nan 8.370 nan 0.000 0.489 121 T N 2.087 116.394 114.554 -0.411 0.000 2.951 121 T HA -0.054 4.295 4.350 -0.000 0.000 0.268 121 T C 0.938 175.574 174.700 -0.105 0.000 1.073 121 T CA 0.978 62.777 62.100 -0.503 0.000 1.134 121 T CB 0.082 68.759 68.868 -0.318 0.000 0.884 121 T HN 0.372 nan 8.240 nan 0.000 0.479 122 R N 1.420 121.887 120.500 -0.056 0.000 2.791 122 R HA 0.364 4.704 4.340 -0.000 0.000 0.357 122 R C -0.085 176.236 176.300 0.035 0.000 1.173 122 R CA -0.316 55.795 56.100 0.018 0.000 1.060 122 R CB 0.356 30.654 30.300 -0.004 0.000 1.406 122 R HN 0.160 nan 8.270 nan 0.000 0.580 123 S N -0.913 114.827 115.700 0.066 0.000 2.537 123 S HA 0.265 4.735 4.470 -0.000 0.000 0.301 123 S C 0.627 175.286 174.600 0.099 0.000 1.092 123 S CA -0.869 57.370 58.200 0.066 0.000 1.048 123 S CB 2.262 65.492 63.200 0.050 0.000 1.053 123 S HN 0.049 nan 8.310 nan 0.000 0.501 124 E N 2.064 122.300 120.200 0.060 0.000 2.204 124 E HA -0.018 4.331 4.350 -0.000 0.000 0.195 124 E C 1.915 178.547 176.600 0.053 0.000 0.990 124 E CA 1.502 57.931 56.400 0.049 0.000 0.821 124 E CB -0.648 29.068 29.700 0.027 0.000 0.750 124 E HN 0.852 nan 8.360 nan 0.000 0.477 125 A N -1.047 121.814 122.820 0.067 0.000 2.168 125 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 125 A C 1.863 179.520 177.584 0.121 0.000 1.152 125 A CA 1.161 53.240 52.037 0.070 0.000 0.716 125 A CB -0.428 18.607 19.000 0.060 0.000 0.794 125 A HN 0.460 nan 8.150 nan 0.000 0.465 126 Y N -0.430 119.873 120.300 0.005 0.000 2.506 126 Y HA 0.210 4.759 4.550 -0.000 0.000 0.287 126 Y C 1.657 177.559 175.900 0.004 0.000 1.147 126 Y CA 0.715 58.819 58.100 0.006 0.000 1.241 126 Y CB -0.071 38.387 38.460 -0.003 0.000 1.279 126 Y HN 0.120 nan 8.280 nan 0.000 0.527 127 L N 0.900 122.129 121.223 0.011 0.000 2.083 127 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 127 L C 2.913 179.719 176.870 -0.106 0.000 1.083 127 L CA 1.686 56.478 54.840 -0.079 0.000 0.752 127 L CB -1.660 40.422 42.059 0.038 0.000 0.899 127 L HN 0.403 nan 8.230 nan 0.000 0.433 128 Q N 1.370 121.137 119.800 -0.056 0.000 2.014 128 Q HA -0.280 4.060 4.340 -0.000 0.000 0.207 128 Q C 2.114 178.070 176.000 -0.072 0.000 0.993 128 Q CA 2.052 57.828 55.803 -0.045 0.000 0.850 128 Q CB -1.210 27.518 28.738 -0.017 0.000 0.916 128 Q HN 0.793 nan 8.270 nan 0.000 0.417 129 Q N -0.452 119.290 119.800 -0.096 0.000 2.482 129 Q HA 0.083 4.423 4.340 -0.000 0.000 0.209 129 Q C 1.850 177.742 176.000 -0.180 0.000 0.961 129 Q CA 1.028 56.769 55.803 -0.103 0.000 0.945 129 Q CB -0.118 28.579 28.738 -0.069 0.000 1.012 129 Q HN 0.405 nan 8.270 nan 0.000 0.515 130 V N 1.676 121.429 119.914 -0.269 0.000 2.270 130 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 130 V C 2.033 178.030 176.094 -0.160 0.000 1.043 130 V CA 2.391 64.490 62.300 -0.335 0.000 1.014 130 V CB -0.309 31.287 31.823 -0.378 0.000 0.645 130 V HN 0.454 nan 8.190 nan 0.000 0.447 131 Q N -0.820 118.922 119.800 -0.097 0.000 2.172 131 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 131 Q C 1.935 177.922 176.000 -0.021 0.000 0.964 131 Q CA 1.373 57.153 55.803 -0.040 0.000 0.855 131 Q CB -0.364 28.361 28.738 -0.021 0.000 0.918 131 Q HN 0.483 nan 8.270 nan 0.000 0.444 132 D N 0.623 121.004 120.400 -0.031 0.000 2.123 132 D HA -0.127 4.513 4.640 -0.000 0.000 0.196 132 D C 1.464 177.763 176.300 -0.001 0.000 0.992 132 D CA 0.871 54.867 54.000 -0.007 0.000 0.833 132 D CB 0.056 40.850 40.800 -0.011 0.000 0.954 132 D HN 0.204 nan 8.370 nan 0.000 0.455 133 L N 0.402 121.606 121.223 -0.032 0.000 2.551 133 L HA -0.057 4.283 4.340 -0.000 0.000 0.228 133 L C 1.398 178.287 176.870 0.031 0.000 1.153 133 L CA 0.578 55.402 54.840 -0.027 0.000 0.851 133 L CB 0.217 42.224 42.059 -0.088 0.000 0.959 133 L HN 0.002 nan 8.230 nan 0.000 0.451 134 V N -3.582 116.355 119.914 0.039 0.000 3.477 134 V HA 0.099 4.219 4.120 -0.000 0.000 0.297 134 V C 1.717 177.850 176.094 0.066 0.000 1.433 134 V CA 0.051 62.404 62.300 0.088 0.000 1.052 134 V CB 0.982 32.858 31.823 0.087 0.000 0.895 134 V HN 0.182 nan 8.190 nan 0.000 0.438 135 I N -0.526 120.074 120.570 0.049 0.000 2.947 135 I HA 0.120 4.290 4.170 -0.000 0.000 0.263 135 I C 2.070 178.226 176.117 0.064 0.000 1.130 135 I CA 0.835 62.166 61.300 0.051 0.000 1.448 135 I CB 0.571 38.596 38.000 0.042 0.000 1.222 135 I HN 0.246 nan 8.210 nan 0.000 0.453 136 L N 1.001 122.262 121.223 0.064 0.000 2.201 136 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 136 L C 2.352 179.248 176.870 0.044 0.000 1.105 136 L CA 1.243 56.126 54.840 0.073 0.000 0.775 136 L CB -0.228 41.865 42.059 0.057 0.000 0.913 136 L HN 0.305 nan 8.230 nan 0.000 0.440 137 E N -0.881 119.349 120.200 0.050 0.000 2.209 137 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 137 E C 2.144 178.784 176.600 0.068 0.000 0.993 137 E CA 1.524 57.966 56.400 0.071 0.000 0.819 137 E CB 0.043 29.830 29.700 0.144 0.000 0.745 137 E HN 0.310 nan 8.360 nan 0.000 0.477 138 S N -0.795 114.946 115.700 0.068 0.000 2.404 138 S HA -0.019 4.451 4.470 -0.000 0.000 0.223 138 S C 1.745 176.376 174.600 0.052 0.000 1.040 138 S CA 0.469 58.708 58.200 0.065 0.000 0.957 138 S CB -0.143 63.096 63.200 0.064 0.000 0.826 138 S HN 0.284 nan 8.310 nan 0.000 0.491 139 I N 2.058 122.667 120.570 0.065 0.000 2.315 139 I HA -0.077 4.092 4.170 -0.000 0.000 0.251 139 I C 2.020 178.190 176.117 0.088 0.000 1.125 139 I CA 0.952 62.288 61.300 0.059 0.000 1.392 139 I CB -0.528 37.533 38.000 0.102 0.000 1.065 139 I HN 0.436 nan 8.210 nan 0.000 0.424 140 I N -1.121 119.540 120.570 0.153 0.000 2.867 140 I HA -0.115 4.055 4.170 -0.000 0.000 0.265 140 I C 2.304 178.424 176.117 0.006 0.000 1.162 140 I CA 0.546 61.935 61.300 0.150 0.000 1.471 140 I CB 0.163 38.197 38.000 0.056 0.000 1.123 140 I HN 0.069 nan 8.210 nan 0.000 0.440 141 L N 0.975 122.213 121.223 0.025 0.000 2.081 141 L HA -0.283 4.056 4.340 -0.000 0.000 0.212 141 L C 2.517 179.366 176.870 -0.035 0.000 1.080 141 L CA 2.297 57.157 54.840 0.034 0.000 0.754 141 L CB -0.233 41.877 42.059 0.085 0.000 0.893 141 L HN 0.458 nan 8.230 nan 0.000 0.433 142 Q N -2.169 117.567 119.800 -0.106 0.000 2.349 142 Q HA -0.079 4.261 4.340 -0.000 0.000 0.209 142 Q C 1.800 177.606 176.000 -0.323 0.000 0.920 142 Q CA 1.410 57.003 55.803 -0.350 0.000 0.901 142 Q CB -0.270 28.305 28.738 -0.272 0.000 1.021 142 Q HN 0.128 nan 8.270 nan 0.000 0.519 143 T N 1.449 115.893 114.554 -0.182 0.000 2.778 143 T HA -0.098 4.251 4.350 -0.000 0.000 0.269 143 T C 0.984 175.670 174.700 -0.024 0.000 1.050 143 T CA 1.482 63.503 62.100 -0.132 0.000 1.137 143 T CB -0.206 68.552 68.868 -0.183 0.000 0.860 143 T HN 0.323 nan 8.240 nan 0.000 0.468 144 L N 0.559 121.668 121.223 -0.189 0.000 2.672 144 L HA 0.347 4.687 4.340 -0.000 0.000 0.236 144 L C 1.568 178.460 176.870 0.036 0.000 1.186 144 L CA -0.163 54.502 54.840 -0.293 0.000 0.977 144 L CB -0.710 40.948 42.059 -0.668 0.000 1.203 144 L HN 0.269 nan 8.230 nan 0.000 0.448 145 G N 0.483 109.252 108.800 -0.051 0.000 2.341 145 G HA2 -0.349 3.610 3.960 -0.000 0.000 0.292 145 G HA3 -0.349 3.610 3.960 -0.000 0.000 0.292 145 G C 0.403 175.194 174.900 -0.182 0.000 1.021 145 G CA 0.287 45.254 45.100 -0.220 0.000 0.905 145 G HN 0.518 nan 8.290 nan 0.000 0.508 146 F N -2.611 117.353 119.950 0.023 0.000 3.097 146 F HA -0.221 4.305 4.527 -0.001 0.000 0.278 146 F C 0.909 176.701 175.800 -0.013 0.000 0.917 146 F CA 0.842 58.836 58.000 -0.010 0.000 0.962 146 F CB -1.855 37.147 39.000 0.003 0.000 0.964 146 F HN 0.547 nan 8.300 nan 0.000 0.668 147 E N 1.466 121.710 120.200 0.073 0.000 1.861 147 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 147 E C 0.665 177.245 176.600 -0.033 0.000 1.137 147 E CA -0.343 56.091 56.400 0.057 0.000 0.944 147 E CB 0.216 29.980 29.700 0.107 0.000 1.092 147 E HN 0.438 nan 8.360 nan 0.000 0.420 148 L N 2.462 123.710 121.223 0.041 0.000 2.109 148 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 148 L C 1.164 178.078 176.870 0.073 0.000 1.086 148 L CA 1.049 55.935 54.840 0.076 0.000 0.760 148 L CB -0.570 41.541 42.059 0.087 0.000 0.910 148 L HN 0.332 nan 8.230 nan 0.000 0.437 149 T N 1.602 116.189 114.554 0.055 0.000 2.765 149 T HA 0.297 4.647 4.350 -0.000 0.000 0.284 149 T C -0.023 174.708 174.700 0.052 0.000 0.946 149 T CA 0.498 62.628 62.100 0.051 0.000 1.185 149 T CB -0.084 68.819 68.868 0.058 0.000 0.887 149 T HN -0.025 nan 8.240 nan 0.000 0.532 150 I N 2.935 123.531 120.570 0.043 0.000 2.548 150 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 150 I C -0.837 175.295 176.117 0.026 0.000 1.103 150 I CA -0.935 60.403 61.300 0.065 0.000 1.049 150 I CB 2.102 40.171 38.000 0.115 0.000 1.232 150 I HN 0.498 nan 8.210 nan 0.000 0.429 151 D N 4.585 125.062 120.400 0.129 0.000 2.348 151 D HA 0.444 5.084 4.640 -0.000 0.000 0.249 151 D C -0.677 175.847 176.300 0.373 0.000 1.110 151 D CA 0.052 54.154 54.000 0.171 0.000 0.967 151 D CB 0.611 41.527 40.800 0.194 0.000 1.139 151 D HN 0.299 nan 8.370 nan 0.000 0.466 152 H N -0.899 118.306 119.070 0.225 0.000 2.768 152 H HA 0.329 4.885 4.556 -0.000 0.000 0.371 152 H C -2.004 173.437 175.328 0.189 0.000 1.151 152 H CA -2.154 54.060 56.048 0.277 0.000 1.165 152 H CB 1.996 32.053 29.762 0.491 0.000 1.722 152 H HN 0.148 nan 8.280 nan 0.000 0.543 153 P HA 0.076 nan 4.420 nan 0.000 0.253 153 P C -0.130 177.072 177.300 -0.164 0.000 1.459 153 P CA 0.472 63.504 63.100 -0.114 0.000 0.908 153 P CB 0.287 31.850 31.700 -0.228 0.000 1.470 154 H N -1.386 117.771 119.070 0.145 0.000 2.393 154 H HA 0.048 4.604 4.556 -0.000 0.000 0.307 154 H C 1.944 177.451 175.328 0.298 0.000 1.038 154 H CA 1.476 57.606 56.048 0.137 0.000 1.351 154 H CB -1.241 28.573 29.762 0.087 0.000 1.464 154 H HN -0.070 nan 8.280 nan 0.000 0.575 155 T N 1.057 115.892 114.554 0.467 0.000 2.699 155 T HA -0.219 4.130 4.350 -0.000 0.000 0.268 155 T C 1.576 176.412 174.700 0.226 0.000 1.036 155 T CA 1.868 64.150 62.100 0.303 0.000 1.147 155 T CB -0.439 68.563 68.868 0.224 0.000 0.862 155 T HN 0.523 nan 8.240 nan 0.000 0.446 156 H N 0.141 119.320 119.070 0.182 0.000 2.357 156 H HA 0.039 4.594 4.556 -0.000 0.000 0.301 156 H C 2.613 178.036 175.328 0.158 0.000 1.082 156 H CA 1.151 57.292 56.048 0.154 0.000 1.342 156 H CB -0.475 29.375 29.762 0.148 0.000 1.389 156 H HN 0.149 nan 8.280 nan 0.000 0.511 157 V N 1.261 121.358 119.914 0.304 0.000 2.317 157 V HA -0.280 3.839 4.120 -0.000 0.000 0.251 157 V C 2.663 178.878 176.094 0.201 0.000 1.065 157 V CA 1.646 64.090 62.300 0.240 0.000 1.049 157 V CB -0.486 31.476 31.823 0.231 0.000 0.651 157 V HN 0.181 nan 8.190 nan 0.000 0.450 158 V N 0.940 120.979 119.914 0.208 0.000 2.215 158 V HA -0.345 3.775 4.120 -0.000 0.000 0.246 158 V C 2.448 178.589 176.094 0.078 0.000 1.047 158 V CA 2.607 64.987 62.300 0.133 0.000 0.999 158 V CB -1.315 30.579 31.823 0.118 0.000 0.635 158 V HN 0.601 nan 8.190 nan 0.000 0.450 159 K N 0.530 120.968 120.400 0.063 0.000 2.089 159 K HA -0.294 4.026 4.320 -0.000 0.000 0.210 159 K C 2.361 178.983 176.600 0.037 0.000 1.048 159 K CA 1.989 58.292 56.287 0.027 0.000 0.926 159 K CB -1.526 30.975 32.500 0.002 0.000 0.714 159 K HN 0.596 nan 8.250 nan 0.000 0.448 160 C N 2.397 121.755 119.300 0.098 0.000 2.413 160 C HA -0.085 4.375 4.460 -0.000 0.000 0.277 160 C C 2.837 177.858 174.990 0.051 0.000 1.265 160 C CA 1.776 60.871 59.018 0.128 0.000 1.752 160 C CB -1.254 26.629 27.740 0.239 0.000 1.998 160 C HN 0.684 nan 8.230 nan 0.000 0.489 161 T N -2.076 112.497 114.554 0.032 0.000 3.081 161 T HA 0.047 4.397 4.350 -0.000 0.000 0.255 161 T C 1.652 176.323 174.700 -0.048 0.000 1.113 161 T CA 0.642 62.720 62.100 -0.037 0.000 1.082 161 T CB -0.225 68.627 68.868 -0.026 0.000 0.939 161 T HN 0.693 nan 8.240 nan 0.000 0.506 162 Q N 0.323 120.109 119.800 -0.024 0.000 2.324 162 Q HA 0.308 4.647 4.340 -0.000 0.000 0.207 162 Q C 2.130 178.103 176.000 -0.045 0.000 0.928 162 Q CA 0.354 56.138 55.803 -0.032 0.000 0.890 162 Q CB -0.054 28.674 28.738 -0.018 0.000 1.001 162 Q HN 0.469 nan 8.270 nan 0.000 0.517 163 L N 0.795 121.988 121.223 -0.051 0.000 2.201 163 L HA -0.106 4.234 4.340 -0.000 0.000 0.212 163 L C 2.160 178.982 176.870 -0.080 0.000 1.105 163 L CA 0.782 55.575 54.840 -0.080 0.000 0.775 163 L CB -0.237 41.750 42.059 -0.120 0.000 0.913 163 L HN 0.119 nan 8.230 nan 0.000 0.440 164 V N -4.361 115.510 119.914 -0.072 0.000 3.660 164 V HA 0.250 4.370 4.120 -0.000 0.000 0.276 164 V C 1.173 177.224 176.094 -0.072 0.000 1.317 164 V CA -0.249 62.005 62.300 -0.077 0.000 1.097 164 V CB -0.188 31.563 31.823 -0.119 0.000 0.863 164 V HN 0.484 nan 8.190 nan 0.000 0.438 165 R N -0.415 120.045 120.500 -0.067 0.000 3.762 165 R HA -0.110 4.230 4.340 -0.000 0.000 0.328 165 R C 0.637 176.888 176.300 -0.082 0.000 1.164 165 R CA 0.495 56.561 56.100 -0.056 0.000 0.861 165 R CB -2.077 28.205 30.300 -0.030 0.000 1.408 165 R HN 0.950 nan 8.270 nan 0.000 0.502 166 A N 0.933 123.677 122.820 -0.127 0.000 2.492 166 A HA 0.390 4.710 4.320 -0.000 0.000 0.236 166 A C 0.984 178.459 177.584 -0.181 0.000 1.078 166 A CA 0.433 52.346 52.037 -0.207 0.000 0.773 166 A CB 0.272 19.130 19.000 -0.236 0.000 1.023 166 A HN 0.498 nan 8.150 nan 0.000 0.504 167 S N 0.470 116.014 115.700 -0.260 0.000 2.641 167 S HA 0.277 4.746 4.470 -0.000 0.000 0.261 167 S C 0.955 175.464 174.600 -0.152 0.000 1.257 167 S CA 0.329 58.415 58.200 -0.191 0.000 0.983 167 S CB 0.756 63.814 63.200 -0.235 0.000 0.990 167 S HN 0.871 nan 8.310 nan 0.000 0.572 168 K N 0.097 120.432 120.400 -0.108 0.000 2.078 168 K HA -0.011 4.308 4.320 -0.000 0.000 0.203 168 K C 1.684 178.241 176.600 -0.071 0.000 1.043 168 K CA 1.167 57.410 56.287 -0.073 0.000 0.960 168 K CB -0.685 31.784 32.500 -0.052 0.000 0.761 168 K HN 0.597 nan 8.250 nan 0.000 0.448 169 D N 0.396 120.738 120.400 -0.097 0.000 2.123 169 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 169 D C 1.853 178.082 176.300 -0.119 0.000 0.992 169 D CA 1.169 55.104 54.000 -0.109 0.000 0.833 169 D CB -0.006 40.709 40.800 -0.143 0.000 0.954 169 D HN 0.240 nan 8.370 nan 0.000 0.455 170 L N 0.902 122.016 121.223 -0.182 0.000 2.056 170 L HA -0.005 4.335 4.340 -0.000 0.000 0.207 170 L C 2.297 179.109 176.870 -0.097 0.000 1.078 170 L CA 2.089 56.807 54.840 -0.203 0.000 0.749 170 L CB -1.050 40.763 42.059 -0.411 0.000 0.901 170 L HN -0.003 nan 8.230 nan 0.000 0.433 171 A N -0.851 121.915 122.820 -0.091 0.000 1.903 171 A HA -0.358 3.961 4.320 -0.000 0.000 0.219 171 A C 2.248 179.888 177.584 0.093 0.000 1.191 171 A CA 2.197 54.228 52.037 -0.010 0.000 0.638 171 A CB -0.806 18.180 19.000 -0.023 0.000 0.823 171 A HN 0.620 nan 8.150 nan 0.000 0.451 172 Q N -0.845 119.018 119.800 0.105 0.000 2.096 172 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 172 Q C 2.209 178.385 176.000 0.295 0.000 0.993 172 Q CA 2.667 58.606 55.803 0.226 0.000 0.862 172 Q CB -0.538 28.341 28.738 0.234 0.000 0.915 172 Q HN 0.775 nan 8.270 nan 0.000 0.416 173 T N -0.404 114.280 114.554 0.217 0.000 2.849 173 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 173 T C 1.863 176.684 174.700 0.201 0.000 1.066 173 T CA 1.238 63.466 62.100 0.215 0.000 1.130 173 T CB -0.251 68.686 68.868 0.115 0.000 0.864 173 T HN 0.259 nan 8.240 nan 0.000 0.481 174 S N 0.919 116.722 115.700 0.172 0.000 2.329 174 S HA -0.061 4.408 4.470 -0.000 0.000 0.215 174 S C 1.731 176.450 174.600 0.198 0.000 1.031 174 S CA 0.672 58.972 58.200 0.167 0.000 0.985 174 S CB -0.878 62.406 63.200 0.140 0.000 0.917 174 S HN 0.475 nan 8.310 nan 0.000 0.441 175 Y N 1.437 121.812 120.300 0.125 0.000 2.070 175 Y HA -0.196 4.354 4.550 -0.000 0.000 0.280 175 Y C 2.196 178.160 175.900 0.108 0.000 1.148 175 Y CA 1.495 59.670 58.100 0.125 0.000 1.125 175 Y CB -0.732 37.807 38.460 0.131 0.000 0.975 175 Y HN 0.210 nan 8.280 nan 0.000 0.492 176 F N -0.732 119.300 119.950 0.138 0.000 2.147 176 F HA -0.364 4.162 4.527 -0.000 0.000 0.301 176 F C 2.299 178.023 175.800 -0.128 0.000 1.084 176 F CA 1.687 59.653 58.000 -0.058 0.000 1.268 176 F CB -0.229 38.620 39.000 -0.251 0.000 1.009 176 F HN 0.136 nan 8.300 nan 0.000 0.486 177 M N -0.209 119.481 119.600 0.149 0.000 2.319 177 M HA 0.014 4.494 4.480 -0.000 0.000 0.265 177 M C 2.349 178.680 176.300 0.051 0.000 1.068 177 M CA 1.354 56.702 55.300 0.080 0.000 1.118 177 M CB -1.456 31.172 32.600 0.048 0.000 1.395 177 M HN 0.188 nan 8.290 nan 0.000 0.435 178 A N -0.981 121.799 122.820 -0.067 0.000 1.902 178 A HA -0.149 4.170 4.320 -0.000 0.000 0.217 178 A C 2.101 179.547 177.584 -0.230 0.000 1.181 178 A CA 2.208 54.127 52.037 -0.197 0.000 0.623 178 A CB -1.194 17.505 19.000 -0.502 0.000 0.818 178 A HN 0.478 nan 8.150 nan 0.000 0.443 179 T N 0.555 114.930 114.554 -0.299 0.000 3.025 179 T HA -0.077 4.273 4.350 -0.000 0.000 0.270 179 T C 1.475 175.936 174.700 -0.398 0.000 1.126 179 T CA 1.253 63.106 62.100 -0.412 0.000 1.105 179 T CB -0.353 68.200 68.868 -0.525 0.000 0.884 179 T HN 0.536 nan 8.240 nan 0.000 0.522 180 N N 0.490 119.119 118.700 -0.119 0.000 2.415 180 N HA 0.008 4.748 4.740 -0.000 0.000 0.174 180 N C 2.125 177.710 175.510 0.125 0.000 1.048 180 N CA 0.724 53.797 53.050 0.037 0.000 0.895 180 N CB -0.028 38.572 38.487 0.189 0.000 1.036 180 N HN 0.430 nan 8.380 nan 0.000 0.449 181 S N 0.875 116.675 115.700 0.166 0.000 2.399 181 S HA -0.051 4.419 4.470 -0.000 0.000 0.231 181 S C 1.774 176.386 174.600 0.021 0.000 1.022 181 S CA 0.571 58.809 58.200 0.063 0.000 0.983 181 S CB -0.009 63.291 63.200 0.167 0.000 0.803 181 S HN 0.064 nan 8.310 nan 0.000 0.480 182 L N 1.441 122.675 121.223 0.018 0.000 2.115 182 L HA 0.230 4.570 4.340 -0.000 0.000 0.200 182 L C 2.389 179.310 176.870 0.085 0.000 1.094 182 L CA 2.005 56.866 54.840 0.036 0.000 0.769 182 L CB -1.785 40.295 42.059 0.034 0.000 0.931 182 L HN 0.484 nan 8.230 nan 0.000 0.455 183 H N -0.863 118.164 119.070 -0.072 0.000 2.270 183 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 183 H C 2.178 177.520 175.328 0.024 0.000 1.077 183 H CA 1.184 57.207 56.048 -0.042 0.000 1.294 183 H CB 0.210 29.948 29.762 -0.041 0.000 1.371 183 H HN 0.208 nan 8.280 nan 0.000 0.491 184 L N 0.564 121.873 121.223 0.143 0.000 1.982 184 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 184 L C 1.872 178.741 176.870 -0.001 0.000 1.078 184 L CA 1.248 56.125 54.840 0.062 0.000 0.749 184 L CB -0.727 41.364 42.059 0.053 0.000 0.894 184 L HN 0.365 nan 8.230 nan 0.000 0.436 185 T N -2.521 111.967 114.554 -0.110 0.000 2.770 185 T HA 0.103 4.453 4.350 -0.000 0.000 0.281 185 T C 0.672 175.299 174.700 -0.122 0.000 0.981 185 T CA 0.121 62.015 62.100 -0.343 0.000 0.955 185 T CB 1.338 69.583 68.868 -1.038 0.000 1.060 185 T HN 0.315 nan 8.240 nan 0.000 0.531 186 T N -0.604 113.814 114.554 -0.226 0.000 3.308 186 T HA 0.300 4.650 4.350 -0.000 0.000 0.270 186 T C 0.520 175.320 174.700 0.167 0.000 0.992 186 T CA -0.654 61.460 62.100 0.023 0.000 0.931 186 T CB -0.905 67.878 68.868 -0.140 0.000 1.142 186 T HN 0.430 nan 8.240 nan 0.000 0.525 187 F N 1.624 121.661 119.950 0.145 0.000 2.408 187 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 187 F C 2.611 178.560 175.800 0.247 0.000 1.090 187 F CA 0.359 58.470 58.000 0.185 0.000 1.427 187 F CB -0.767 38.195 39.000 -0.063 0.000 1.070 187 F HN 0.494 nan 8.300 nan 0.000 0.549 188 S N 0.080 116.027 115.700 0.413 0.000 2.399 188 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 188 S C 1.670 176.498 174.600 0.380 0.000 1.022 188 S CA 1.091 59.505 58.200 0.357 0.000 0.983 188 S CB -0.244 63.148 63.200 0.320 0.000 0.803 188 S HN 0.374 nan 8.310 nan 0.000 0.480 189 L N 0.163 121.626 121.223 0.401 0.000 2.640 189 L HA 0.412 4.752 4.340 -0.000 0.000 0.230 189 L C 2.301 179.361 176.870 0.317 0.000 1.123 189 L CA 0.089 55.172 54.840 0.405 0.000 0.900 189 L CB 0.014 42.456 42.059 0.637 0.000 1.146 189 L HN 0.241 nan 8.230 nan 0.000 0.484 190 Q N -1.345 118.616 119.800 0.268 0.000 2.422 190 Q HA 0.233 4.573 4.340 -0.000 0.000 0.255 190 Q C -0.394 175.327 176.000 -0.464 0.000 0.864 190 Q CA 0.303 56.067 55.803 -0.065 0.000 0.968 190 Q CB 0.916 29.651 28.738 -0.006 0.000 1.130 190 Q HN 0.340 nan 8.270 nan 0.000 0.556 191 Y N -0.754 119.592 120.300 0.077 0.000 2.698 191 Y HA 0.344 4.894 4.550 -0.000 0.000 0.332 191 Y C 0.169 176.024 175.900 -0.075 0.000 1.119 191 Y CA -1.175 56.864 58.100 -0.102 0.000 1.109 191 Y CB 1.279 39.646 38.460 -0.156 0.000 1.308 191 Y HN -0.214 nan 8.280 nan 0.000 0.499 192 T N -2.106 112.460 114.554 0.020 0.000 2.902 192 T HA 0.332 4.681 4.350 -0.000 0.000 0.283 192 T C -2.389 172.328 174.700 0.029 0.000 1.009 192 T CA -2.316 59.797 62.100 0.022 0.000 1.051 192 T CB 1.746 70.570 68.868 -0.073 0.000 0.999 192 T HN 0.233 nan 8.240 nan 0.000 0.474 193 P HA -0.069 nan 4.420 nan 0.000 0.216 193 P C -1.310 175.867 177.300 -0.204 0.000 1.157 193 P CA 1.485 64.562 63.100 -0.039 0.000 0.880 193 P CB -1.045 30.665 31.700 0.018 0.000 0.791 194 P HA -0.004 nan 4.420 nan 0.000 0.237 194 P C 0.847 178.091 177.300 -0.093 0.000 1.178 194 P CA 1.046 63.988 63.100 -0.262 0.000 0.766 194 P CB -0.141 31.471 31.700 -0.147 0.000 0.876 195 V N -1.443 118.422 119.914 -0.081 0.000 3.605 195 V HA 0.032 4.152 4.120 -0.000 0.000 0.284 195 V C 2.207 178.217 176.094 -0.139 0.000 1.386 195 V CA 0.425 62.678 62.300 -0.078 0.000 1.053 195 V CB 0.509 32.303 31.823 -0.048 0.000 0.857 195 V HN -0.094 nan 8.190 nan 0.000 0.436 196 V N 0.458 120.299 119.914 -0.121 0.000 2.685 196 V HA 0.088 4.207 4.120 -0.000 0.000 0.244 196 V C 2.665 178.717 176.094 -0.070 0.000 1.054 196 V CA 1.505 63.701 62.300 -0.172 0.000 1.076 196 V CB -0.472 31.286 31.823 -0.109 0.000 0.725 196 V HN 0.472 nan 8.190 nan 0.000 0.467 197 A N -0.527 122.277 122.820 -0.027 0.000 2.019 197 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 197 A C 2.126 179.787 177.584 0.129 0.000 1.164 197 A CA 2.133 54.204 52.037 0.056 0.000 0.644 197 A CB -0.987 18.067 19.000 0.091 0.000 0.805 197 A HN 0.625 nan 8.150 nan 0.000 0.449 198 C N -1.279 118.073 119.300 0.086 0.000 2.562 198 C HA 0.148 4.607 4.460 -0.000 0.000 0.266 198 C C 2.365 177.411 174.990 0.092 0.000 1.382 198 C CA 0.538 59.629 59.018 0.121 0.000 1.742 198 C CB -1.128 26.627 27.740 0.025 0.000 1.812 198 C HN 0.463 nan 8.230 nan 0.000 0.559 199 V N -0.422 119.521 119.914 0.049 0.000 2.685 199 V HA -0.089 4.030 4.120 -0.000 0.000 0.244 199 V C 2.115 178.341 176.094 0.220 0.000 1.054 199 V CA 1.467 63.821 62.300 0.089 0.000 1.076 199 V CB -0.772 31.005 31.823 -0.077 0.000 0.725 199 V HN 0.591 nan 8.190 nan 0.000 0.467 200 C N 0.329 119.773 119.300 0.240 0.000 2.491 200 C HA 0.144 4.604 4.460 -0.000 0.000 0.277 200 C C 2.319 177.400 174.990 0.152 0.000 1.455 200 C CA 0.085 59.199 59.018 0.161 0.000 1.758 200 C CB -1.203 26.646 27.740 0.181 0.000 1.745 200 C HN 0.446 nan 8.230 nan 0.000 0.558 201 I N -0.391 120.322 120.570 0.238 0.000 3.445 201 I HA 0.030 4.200 4.170 -0.000 0.000 0.288 201 I C 1.960 178.326 176.117 0.414 0.000 1.198 201 I CA 1.141 62.625 61.300 0.307 0.000 1.417 201 I CB -0.996 37.255 38.000 0.419 0.000 1.205 201 I HN 0.275 nan 8.210 nan 0.000 0.448 202 H N 0.824 120.074 119.070 0.300 0.000 2.547 202 H HA 0.149 4.705 4.556 -0.000 0.000 0.266 202 H C 1.622 177.043 175.328 0.154 0.000 0.988 202 H CA 0.624 56.833 56.048 0.268 0.000 1.147 202 H CB 0.252 30.100 29.762 0.143 0.000 1.365 202 H HN 0.168 nan 8.280 nan 0.000 0.589 203 L N -1.373 119.932 121.223 0.137 0.000 2.388 203 L HA 0.264 4.604 4.340 -0.000 0.000 0.209 203 L C 2.228 179.166 176.870 0.113 0.000 1.061 203 L CA 0.896 55.751 54.840 0.026 0.000 0.834 203 L CB -0.137 41.845 42.059 -0.128 0.000 1.029 203 L HN 0.232 nan 8.230 nan 0.000 0.473 204 A N -1.470 121.466 122.820 0.192 0.000 1.970 204 A HA -0.184 4.136 4.320 -0.000 0.000 0.216 204 A C 2.319 180.046 177.584 0.239 0.000 1.170 204 A CA 1.256 53.469 52.037 0.293 0.000 0.645 204 A CB -1.332 17.800 19.000 0.220 0.000 0.816 204 A HN 0.547 nan 8.150 nan 0.000 0.447 205 C N 0.095 119.511 119.300 0.194 0.000 2.396 205 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 205 C C 2.749 177.863 174.990 0.207 0.000 1.231 205 C CA 1.626 60.776 59.018 0.220 0.000 1.775 205 C CB -0.724 27.180 27.740 0.274 0.000 2.036 205 C HN 0.555 nan 8.230 nan 0.000 0.484 206 K N -1.269 119.211 120.400 0.134 0.000 2.067 206 K HA -0.098 4.221 4.320 -0.000 0.000 0.203 206 K C 1.886 178.609 176.600 0.205 0.000 1.048 206 K CA 0.930 57.282 56.287 0.109 0.000 0.954 206 K CB -0.949 31.559 32.500 0.013 0.000 0.737 206 K HN 0.587 nan 8.250 nan 0.000 0.444 207 W N 3.297 124.606 121.300 0.015 0.000 2.305 207 W HA -0.218 4.441 4.660 -0.000 0.000 0.308 207 W C 2.061 178.595 176.519 0.025 0.000 1.226 207 W CA 2.427 59.777 57.345 0.008 0.000 1.253 207 W CB -0.642 28.831 29.460 0.021 0.000 1.146 207 W HN 0.220 nan 8.180 nan 0.000 0.507 208 S N -1.216 114.635 115.700 0.251 0.000 2.528 208 S HA -0.011 4.458 4.470 -0.000 0.000 0.219 208 S C 0.436 175.176 174.600 0.233 0.000 0.985 208 S CA 0.581 58.878 58.200 0.161 0.000 0.914 208 S CB -0.665 62.618 63.200 0.139 0.000 0.776 208 S HN 0.204 nan 8.310 nan 0.000 0.526 209 N N 0.500 119.335 118.700 0.226 0.000 2.765 209 N HA -0.109 4.631 4.740 -0.000 0.000 0.254 209 N C -0.844 174.773 175.510 0.178 0.000 1.094 209 N CA 0.894 54.039 53.050 0.159 0.000 0.680 209 N CB -2.140 36.394 38.487 0.079 0.000 0.902 209 N HN 0.736 nan 8.380 nan 0.000 0.557 210 W N -0.220 121.106 121.300 0.044 0.000 2.958 210 W HA 0.650 5.310 4.660 -0.000 0.000 0.339 210 W C -0.394 176.175 176.519 0.083 0.000 1.174 210 W CA -0.293 57.077 57.345 0.042 0.000 1.064 210 W CB 2.102 31.575 29.460 0.022 0.000 1.471 210 W HN 0.146 nan 8.180 nan 0.000 0.599 211 E N 2.163 122.544 120.200 0.301 0.000 2.539 211 E HA 0.209 4.558 4.350 -0.000 0.000 0.332 211 E C -0.756 176.034 176.600 0.317 0.000 0.910 211 E CA -0.506 56.076 56.400 0.303 0.000 0.785 211 E CB 0.565 30.361 29.700 0.161 0.000 1.406 211 E HN 0.362 nan 8.360 nan 0.000 0.391 212 I N 3.051 123.798 120.570 0.295 0.000 2.347 212 I HA 0.347 4.516 4.170 -0.000 0.000 0.294 212 I C -2.079 174.097 176.117 0.097 0.000 1.090 212 I CA -2.126 59.243 61.300 0.116 0.000 1.314 212 I CB 0.352 38.167 38.000 -0.308 0.000 1.423 212 I HN 0.314 nan 8.210 nan 0.000 0.503 213 P HA 0.085 nan 4.420 nan 0.000 0.262 213 P C -0.012 177.323 177.300 0.059 0.000 1.182 213 P CA 0.156 63.302 63.100 0.078 0.000 0.761 213 P CB 0.837 32.569 31.700 0.054 0.000 0.795 214 V N 1.118 121.063 119.914 0.052 0.000 3.344 214 V HA 0.404 4.524 4.120 -0.000 0.000 0.301 214 V C 0.180 176.274 176.094 -0.001 0.000 1.286 214 V CA -0.972 61.357 62.300 0.047 0.000 1.028 214 V CB 0.310 32.171 31.823 0.063 0.000 1.223 214 V HN 0.465 nan 8.190 nan 0.000 0.478 215 S N 0.709 116.407 115.700 -0.003 0.000 2.571 215 S HA -0.008 4.462 4.470 -0.000 0.000 0.298 215 S C 0.763 175.342 174.600 -0.035 0.000 1.280 215 S CA 0.437 58.641 58.200 0.006 0.000 1.052 215 S CB -0.091 63.095 63.200 -0.024 0.000 0.799 215 S HN 0.904 nan 8.310 nan 0.000 0.501 216 T N -0.628 113.922 114.554 -0.005 0.000 3.206 216 T HA 0.125 4.475 4.350 -0.000 0.000 0.253 216 T C 0.612 175.303 174.700 -0.015 0.000 1.042 216 T CA 0.080 62.172 62.100 -0.014 0.000 0.931 216 T CB -0.302 68.566 68.868 -0.001 0.000 1.029 216 T HN 0.794 nan 8.240 nan 0.000 0.564 217 D N 0.721 121.108 120.400 -0.021 0.000 2.380 217 D HA 0.275 4.915 4.640 -0.000 0.000 0.212 217 D C 1.692 177.965 176.300 -0.044 0.000 1.021 217 D CA 0.765 54.752 54.000 -0.022 0.000 0.884 217 D CB -0.358 40.437 40.800 -0.010 0.000 1.001 217 D HN 0.393 nan 8.370 nan 0.000 0.506 218 G N -0.440 108.314 108.800 -0.075 0.000 2.260 218 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.179 218 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.179 218 G C 0.207 175.038 174.900 -0.115 0.000 1.002 218 G CA -0.234 44.818 45.100 -0.080 0.000 0.677 218 G HN 0.347 nan 8.290 nan 0.000 0.486 219 K N 0.150 120.456 120.400 -0.157 0.000 2.109 219 K HA 0.611 4.931 4.320 -0.000 0.000 0.243 219 K C -0.114 176.285 176.600 -0.334 0.000 1.006 219 K CA -0.773 55.390 56.287 -0.206 0.000 0.917 219 K CB 0.714 33.054 32.500 -0.266 0.000 1.081 219 K HN 0.256 nan 8.250 nan 0.000 0.468 220 H N 0.036 118.845 119.070 -0.434 0.000 2.630 220 H HA 0.116 4.672 4.556 -0.000 0.000 0.343 220 H C 0.673 175.618 175.328 -0.637 0.000 1.232 220 H CA -0.389 55.223 56.048 -0.726 0.000 1.294 220 H CB 0.967 29.834 29.762 -1.493 0.000 1.746 220 H HN 0.822 nan 8.280 nan 0.000 0.593 221 W N 0.822 121.844 121.300 -0.462 0.000 2.770 221 W HA -0.019 4.640 4.660 -0.000 0.000 0.256 221 W C 0.565 177.094 176.519 0.017 0.000 1.291 221 W CA -0.141 57.164 57.345 -0.068 0.000 1.396 221 W CB -0.822 28.648 29.460 0.017 0.000 1.114 221 W HN 0.580 nan 8.180 nan 0.000 0.637 222 W N 1.525 122.458 121.300 -0.611 0.000 3.180 222 W HA 0.319 4.979 4.660 -0.000 0.000 0.254 222 W C 1.319 177.706 176.519 -0.218 0.000 1.318 222 W CA 0.143 57.159 57.345 -0.550 0.000 1.608 222 W CB -1.155 27.746 29.460 -0.931 0.000 1.124 222 W HN -0.108 nan 8.180 nan 0.000 0.694 223 E N -0.639 119.504 120.200 -0.095 0.000 2.415 223 E HA -0.049 4.301 4.350 -0.000 0.000 0.197 223 E C 1.222 177.786 176.600 -0.060 0.000 1.007 223 E CA 0.256 56.610 56.400 -0.077 0.000 0.890 223 E CB -0.196 29.375 29.700 -0.215 0.000 0.891 223 E HN 0.410 nan 8.360 nan 0.000 0.496 224 Y N 0.582 120.923 120.300 0.067 0.000 2.130 224 Y HA -0.220 4.329 4.550 -0.000 0.000 0.287 224 Y C 2.506 178.485 175.900 0.132 0.000 1.124 224 Y CA 1.125 59.283 58.100 0.097 0.000 1.118 224 Y CB -0.081 38.450 38.460 0.118 0.000 0.994 224 Y HN -0.093 nan 8.280 nan 0.000 0.497 225 V N -1.295 118.828 119.914 0.347 0.000 2.568 225 V HA -0.192 3.928 4.120 -0.000 0.000 0.253 225 V C -0.189 176.033 176.094 0.214 0.000 1.072 225 V CA 1.661 64.148 62.300 0.313 0.000 1.084 225 V CB -0.543 31.462 31.823 0.303 0.000 0.676 225 V HN 0.308 nan 8.190 nan 0.000 0.469 226 D N -1.745 118.745 120.400 0.149 0.000 2.804 226 D HA 0.621 5.260 4.640 -0.000 0.000 0.209 226 D C 0.180 176.512 176.300 0.054 0.000 1.314 226 D CA 0.310 54.361 54.000 0.084 0.000 0.894 226 D CB 1.525 42.352 40.800 0.045 0.000 1.615 226 D HN 0.073 nan 8.370 nan 0.000 0.571 227 A N 2.347 125.186 122.820 0.031 0.000 2.259 227 A HA 0.117 4.437 4.320 -0.000 0.000 0.208 227 A C 1.640 179.228 177.584 0.005 0.000 1.201 227 A CA 1.253 53.291 52.037 0.003 0.000 0.824 227 A CB -0.390 18.604 19.000 -0.011 0.000 0.838 227 A HN 0.563 nan 8.150 nan 0.000 0.485 228 T N -3.425 111.132 114.554 0.006 0.000 3.034 228 T HA 0.144 4.494 4.350 -0.000 0.000 0.248 228 T C 0.712 175.398 174.700 -0.024 0.000 1.040 228 T CA 0.435 62.528 62.100 -0.010 0.000 1.107 228 T CB -0.676 68.182 68.868 -0.018 0.000 0.932 228 T HN -0.025 nan 8.240 nan 0.000 0.474 229 V N 3.726 123.626 119.914 -0.023 0.000 2.872 229 V HA 0.184 4.304 4.120 -0.000 0.000 0.302 229 V C 0.848 176.875 176.094 -0.113 0.000 1.166 229 V CA 0.731 62.990 62.300 -0.068 0.000 1.298 229 V CB 0.239 32.032 31.823 -0.051 0.000 0.894 229 V HN 0.778 nan 8.190 nan 0.000 0.509 230 T N 3.987 118.411 114.554 -0.216 0.000 2.910 230 T HA 0.528 4.877 4.350 -0.000 0.000 0.287 230 T C 0.450 174.818 174.700 -0.553 0.000 1.050 230 T CA -0.737 61.189 62.100 -0.289 0.000 1.011 230 T CB 1.860 70.617 68.868 -0.184 0.000 1.195 230 T HN 0.307 nan 8.240 nan 0.000 0.540 231 L N 0.409 121.273 121.223 -0.598 0.000 2.168 231 L HA 0.279 4.618 4.340 -0.000 0.000 0.203 231 L C 2.323 178.952 176.870 -0.402 0.000 1.078 231 L CA 1.614 55.992 54.840 -0.770 0.000 0.780 231 L CB -1.047 40.570 42.059 -0.736 0.000 0.939 231 L HN 0.761 nan 8.230 nan 0.000 0.451 232 E N -0.385 119.663 120.200 -0.253 0.000 2.070 232 E HA -0.296 4.054 4.350 -0.000 0.000 0.197 232 E C 2.144 178.670 176.600 -0.123 0.000 1.004 232 E CA 1.914 58.227 56.400 -0.144 0.000 0.805 232 E CB -0.390 29.251 29.700 -0.098 0.000 0.744 232 E HN 0.417 nan 8.360 nan 0.000 0.451 233 L N 0.281 121.415 121.223 -0.148 0.000 2.093 233 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 233 L C 1.963 178.743 176.870 -0.149 0.000 1.085 233 L CA 0.872 55.641 54.840 -0.119 0.000 0.755 233 L CB -0.062 41.928 42.059 -0.115 0.000 0.904 233 L HN 0.128 nan 8.230 nan 0.000 0.435 234 L N -0.088 120.995 121.223 -0.233 0.000 2.012 234 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 234 L C 2.205 179.074 176.870 -0.003 0.000 1.073 234 L CA 1.858 56.578 54.840 -0.200 0.000 0.748 234 L CB -1.153 40.609 42.059 -0.494 0.000 0.891 234 L HN 0.387 nan 8.230 nan 0.000 0.431 235 D N -1.225 119.180 120.400 0.009 0.000 2.123 235 D HA -0.195 4.444 4.640 -0.000 0.000 0.200 235 D C 1.981 178.305 176.300 0.040 0.000 0.976 235 D CA 1.002 55.027 54.000 0.041 0.000 0.831 235 D CB -0.136 40.668 40.800 0.006 0.000 0.974 235 D HN 0.483 nan 8.370 nan 0.000 0.469 236 E N 0.859 121.066 120.200 0.010 0.000 2.114 236 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 236 E C 2.058 178.703 176.600 0.074 0.000 1.008 236 E CA 0.943 57.370 56.400 0.044 0.000 0.810 236 E CB -0.104 29.602 29.700 0.010 0.000 0.739 236 E HN 0.249 nan 8.360 nan 0.000 0.456 237 L N -0.171 121.058 121.223 0.010 0.000 2.209 237 L HA -0.042 4.297 4.340 -0.000 0.000 0.207 237 L C 2.642 179.591 176.870 0.132 0.000 1.094 237 L CA 1.045 55.870 54.840 -0.026 0.000 0.790 237 L CB -0.351 41.528 42.059 -0.301 0.000 0.932 237 L HN 0.155 nan 8.230 nan 0.000 0.447 238 T N -1.539 113.102 114.554 0.145 0.000 2.803 238 T HA -0.230 4.120 4.350 -0.000 0.000 0.269 238 T C 1.862 176.708 174.700 0.244 0.000 1.052 238 T CA 1.410 63.626 62.100 0.194 0.000 1.136 238 T CB -0.213 68.712 68.868 0.094 0.000 0.864 238 T HN 0.329 nan 8.240 nan 0.000 0.467 239 H N 1.180 120.307 119.070 0.096 0.000 2.326 239 H HA 0.084 4.640 4.556 -0.000 0.000 0.301 239 H C 2.310 177.712 175.328 0.124 0.000 1.081 239 H CA 1.835 57.932 56.048 0.082 0.000 1.334 239 H CB -0.235 29.559 29.762 0.054 0.000 1.385 239 H HN 0.423 nan 8.280 nan 0.000 0.504 240 E N -0.538 119.743 120.200 0.135 0.000 2.017 240 E HA -0.187 4.162 4.350 -0.000 0.000 0.193 240 E C 2.248 178.990 176.600 0.237 0.000 0.997 240 E CA 0.950 57.412 56.400 0.104 0.000 0.804 240 E CB -0.373 29.438 29.700 0.184 0.000 0.757 240 E HN 0.449 nan 8.360 nan 0.000 0.448 241 F N 1.016 121.105 119.950 0.232 0.000 2.027 241 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 241 F C 2.362 178.225 175.800 0.105 0.000 1.129 241 F CA 1.209 59.363 58.000 0.257 0.000 1.195 241 F CB -0.130 39.030 39.000 0.268 0.000 0.960 241 F HN 0.067 nan 8.300 nan 0.000 0.485 242 L N -0.163 121.241 121.223 0.302 0.000 2.012 242 L HA -0.303 4.037 4.340 -0.000 0.000 0.210 242 L C 2.616 179.555 176.870 0.114 0.000 1.073 242 L CA 1.382 56.294 54.840 0.119 0.000 0.748 242 L CB -0.705 41.396 42.059 0.069 0.000 0.891 242 L HN 0.314 nan 8.230 nan 0.000 0.431 243 Q N -0.190 119.674 119.800 0.107 0.000 2.096 243 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 243 Q C 2.191 178.201 176.000 0.015 0.000 0.982 243 Q CA 1.337 57.158 55.803 0.029 0.000 0.850 243 Q CB -0.008 28.678 28.738 -0.085 0.000 0.901 243 Q HN 0.514 nan 8.270 nan 0.000 0.422 244 I N 0.820 121.414 120.570 0.041 0.000 2.700 244 I HA -0.234 3.936 4.170 -0.000 0.000 0.261 244 I C 1.677 177.803 176.117 0.015 0.000 1.219 244 I CA 1.055 62.355 61.300 0.001 0.000 1.463 244 I CB -0.458 37.514 38.000 -0.047 0.000 1.092 244 I HN 0.186 nan 8.210 nan 0.000 0.452 245 L N -1.056 120.199 121.223 0.053 0.000 2.701 245 L HA 0.198 4.538 4.340 -0.000 0.000 0.238 245 L C 1.836 178.686 176.870 -0.035 0.000 1.106 245 L CA 0.239 55.091 54.840 0.020 0.000 0.898 245 L CB -0.400 41.695 42.059 0.060 0.000 1.188 245 L HN -0.145 nan 8.230 nan 0.000 0.508 246 E N 0.568 120.763 120.200 -0.010 0.000 2.511 246 E HA -0.030 4.320 4.350 -0.000 0.000 0.196 246 E C 1.270 177.833 176.600 -0.061 0.000 1.066 246 E CA 0.616 57.003 56.400 -0.022 0.000 0.871 246 E CB 0.216 29.939 29.700 0.039 0.000 0.863 246 E HN 0.022 nan 8.360 nan 0.000 0.520 247 K N -1.235 119.125 120.400 -0.066 0.000 2.517 247 K HA 0.206 4.525 4.320 -0.000 0.000 0.210 247 K C -0.534 176.014 176.600 -0.087 0.000 1.166 247 K CA 0.135 56.378 56.287 -0.074 0.000 1.030 247 K CB 0.901 33.366 32.500 -0.058 0.000 0.974 247 K HN -0.156 nan 8.250 nan 0.000 0.585 248 T N 3.802 118.301 114.554 -0.092 0.000 3.364 248 T HA 0.148 4.498 4.350 -0.000 0.000 0.323 248 T C -2.091 172.534 174.700 -0.124 0.000 1.323 248 T CA -1.261 60.785 62.100 -0.090 0.000 1.073 248 T CB 1.006 69.836 68.868 -0.062 0.000 1.150 248 T HN -0.015 nan 8.240 nan 0.000 0.727 249 P HA 0.090 nan 4.420 nan 0.000 0.249 249 P C 0.265 177.493 177.300 -0.121 0.000 1.241 249 P CA 0.283 63.288 63.100 -0.157 0.000 0.781 249 P CB 0.303 31.927 31.700 -0.127 0.000 1.088 250 N N -0.020 118.627 118.700 -0.088 0.000 2.413 250 N HA 0.004 4.744 4.740 -0.000 0.000 0.193 250 N C 1.828 177.317 175.510 -0.035 0.000 1.043 250 N CA 0.303 53.321 53.050 -0.053 0.000 0.910 250 N CB -0.478 37.986 38.487 -0.039 0.000 1.111 250 N HN -0.183 nan 8.380 nan 0.000 0.452 251 R N 0.923 121.406 120.500 -0.027 0.000 2.236 251 R HA 0.172 4.512 4.340 -0.000 0.000 0.208 251 R C 1.676 177.978 176.300 0.003 0.000 1.036 251 R CA 0.360 56.465 56.100 0.009 0.000 1.001 251 R CB -0.779 29.534 30.300 0.022 0.000 0.896 251 R HN 0.296 nan 8.270 nan 0.000 0.464 252 L N 0.878 122.049 121.223 -0.086 0.000 1.961 252 L HA -0.052 4.287 4.340 -0.000 0.000 0.209 252 L C 2.187 178.931 176.870 -0.210 0.000 1.075 252 L CA 1.973 56.706 54.840 -0.177 0.000 0.749 252 L CB -0.685 41.155 42.059 -0.365 0.000 0.890 252 L HN 0.037 nan 8.230 nan 0.000 0.433 253 K N -0.442 119.768 120.400 -0.317 0.000 2.089 253 K HA -0.267 4.053 4.320 -0.000 0.000 0.210 253 K C 2.344 179.033 176.600 0.148 0.000 1.048 253 K CA 1.997 58.189 56.287 -0.159 0.000 0.926 253 K CB -0.197 32.229 32.500 -0.123 0.000 0.714 253 K HN 0.331 nan 8.250 nan 0.000 0.448 254 R N 0.134 120.707 120.500 0.121 0.000 2.159 254 R HA -0.110 4.230 4.340 -0.000 0.000 0.237 254 R C 2.254 178.745 176.300 0.318 0.000 1.131 254 R CA 1.436 57.654 56.100 0.196 0.000 0.982 254 R CB -0.222 30.164 30.300 0.144 0.000 0.868 254 R HN 0.300 nan 8.270 nan 0.000 0.453 255 I N -1.376 119.403 120.570 0.349 0.000 2.406 255 I HA -0.221 3.949 4.170 -0.000 0.000 0.249 255 I C 1.665 178.246 176.117 0.774 0.000 1.122 255 I CA 0.816 62.425 61.300 0.515 0.000 1.431 255 I CB -0.194 38.085 38.000 0.465 0.000 1.087 255 I HN 0.191 nan 8.210 nan 0.000 0.424 256 W N 1.611 123.116 121.300 0.342 0.000 2.363 256 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 256 W C 2.272 178.938 176.519 0.244 0.000 1.212 256 W CA 0.877 58.410 57.345 0.313 0.000 1.260 256 W CB -1.133 28.439 29.460 0.187 0.000 1.131 256 W HN 0.195 nan 8.180 nan 0.000 0.530 257 N N -1.659 117.305 118.700 0.440 0.000 2.409 257 N HA -0.117 4.623 4.740 -0.000 0.000 0.179 257 N C 1.230 176.878 175.510 0.230 0.000 1.032 257 N CA 1.061 54.273 53.050 0.271 0.000 0.898 257 N CB -1.198 37.420 38.487 0.218 0.000 0.971 257 N HN 0.277 nan 8.380 nan 0.000 0.441 258 W N 1.740 123.100 121.300 0.100 0.000 2.525 258 W HA 0.020 4.679 4.660 -0.000 0.000 0.259 258 W C 1.447 177.903 176.519 -0.105 0.000 1.253 258 W CA 0.558 57.894 57.345 -0.016 0.000 1.262 258 W CB 0.090 29.504 29.460 -0.077 0.000 1.122 258 W HN -0.115 nan 8.180 nan 0.000 0.607 259 R N 0.177 120.548 120.500 -0.215 0.000 2.552 259 R HA 0.314 4.654 4.340 -0.000 0.000 0.314 259 R C 1.621 177.758 176.300 -0.271 0.000 1.041 259 R CA 0.586 56.381 56.100 -0.508 0.000 1.076 259 R CB -0.177 29.908 30.300 -0.359 0.000 1.290 259 R HN 0.119 nan 8.270 nan 0.000 0.563 260 A N -0.172 122.551 122.820 -0.161 0.000 1.911 260 A HA -0.034 4.286 4.320 -0.000 0.000 0.212 260 A C 1.302 178.807 177.584 -0.132 0.000 1.189 260 A CA 0.620 52.603 52.037 -0.090 0.000 0.639 260 A CB -0.077 18.919 19.000 -0.007 0.000 0.839 260 A HN 0.570 nan 8.150 nan 0.000 0.449 261 C N -1.418 117.776 119.300 -0.176 0.000 2.438 261 C HA 0.652 5.111 4.460 -0.000 0.000 0.366 261 C C 0.728 175.555 174.990 -0.273 0.000 1.390 261 C CA -0.487 58.426 59.018 -0.175 0.000 1.725 261 C CB -1.196 26.471 27.740 -0.121 0.000 2.664 261 C HN 0.530 nan 8.230 nan 0.000 0.578 262 E N 0.728 120.733 120.200 -0.324 0.000 2.306 262 E HA 0.361 4.711 4.350 -0.000 0.000 0.201 262 E C 1.026 177.459 176.600 -0.278 0.000 0.874 262 E CA 0.579 56.733 56.400 -0.410 0.000 0.972 262 E CB 1.092 30.423 29.700 -0.616 0.000 0.957 262 E HN 0.775 nan 8.360 nan 0.000 0.492 263 A N 0.000 122.689 122.820 -0.218 0.000 2.254 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 263 A CA 0.000 51.946 52.037 -0.151 0.000 0.836 263 A CB 0.000 18.915 19.000 -0.142 0.000 0.831 263 A HN 0.000 nan 8.150 nan 0.000 0.486