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 2wdj_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKEVAVYQIP VLSPSGRREL AADLPAEINP HLLWEVVRWQ LAKRRRGTAS DATA SEQUENCE TKTRGEVAYS GRKIWPQKHT GRARHGDIGA PIFVGGGVVF GPKPRDYSYT DATA SEQUENCE LPKKVRKKGL AMAVADRARE GKLLLVEAFA GVNGKTKEFL AWAKEAGLDG DATA SEQUENCE SESVLLVTGN ELVRRAARNL PWVVTLAPEG LNVYDIVRTE RLVMDLDAWE DATA SEQUENCE VFQNRIGG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.318 55.300 0.030 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 2.053 122.469 120.400 0.027 0.000 2.441 2 K HA -0.076 4.244 4.320 -0.000 0.000 0.273 2 K C 0.524 177.143 176.600 0.033 0.000 1.090 2 K CA 0.859 57.160 56.287 0.025 0.000 1.158 2 K CB 0.584 33.096 32.500 0.021 0.000 0.847 2 K HN 0.758 nan 8.250 nan 0.000 0.483 3 E N 1.851 122.069 120.200 0.030 0.000 2.413 3 E HA -0.052 4.298 4.350 -0.000 0.000 0.203 3 E C 0.515 177.130 176.600 0.025 0.000 0.957 3 E CA -0.077 56.348 56.400 0.041 0.000 0.950 3 E CB -0.170 29.558 29.700 0.046 0.000 0.957 3 E HN 0.422 nan 8.360 nan 0.000 0.497 4 V N 1.133 121.050 119.914 0.006 0.000 2.519 4 V HA 0.256 4.376 4.120 -0.000 0.000 0.258 4 V C 0.721 176.799 176.094 -0.026 0.000 0.989 4 V CA 0.038 62.328 62.300 -0.016 0.000 1.170 4 V CB -1.015 30.797 31.823 -0.018 0.000 1.066 4 V HN 0.327 nan 8.190 nan 0.000 0.469 5 A N 5.128 127.915 122.820 -0.056 0.000 2.495 5 A HA 0.783 5.103 4.320 -0.000 0.000 0.260 5 A C 0.271 177.805 177.584 -0.083 0.000 1.608 5 A CA -0.187 51.802 52.037 -0.080 0.000 0.834 5 A CB 0.466 19.362 19.000 -0.173 0.000 1.526 5 A HN 1.220 nan 8.150 nan 0.000 0.578 6 V N -0.492 119.361 119.914 -0.101 0.000 2.409 6 V HA 0.288 4.408 4.120 -0.000 0.000 0.290 6 V C -0.568 175.514 176.094 -0.020 0.000 1.017 6 V CA -0.459 61.812 62.300 -0.047 0.000 0.841 6 V CB 0.792 32.596 31.823 -0.032 0.000 1.003 6 V HN 0.725 nan 8.190 nan 0.000 0.426 7 Y N 3.614 123.834 120.300 -0.133 0.000 2.142 7 Y HA 0.433 4.983 4.550 -0.000 0.000 0.367 7 Y C 0.497 176.344 175.900 -0.088 0.000 1.278 7 Y CA 0.121 58.151 58.100 -0.117 0.000 1.724 7 Y CB 0.643 39.051 38.460 -0.087 0.000 1.476 7 Y HN 0.652 nan 8.280 nan 0.000 0.685 8 Q N 2.201 121.756 119.800 -0.410 0.000 3.088 8 Q HA 0.271 4.611 4.340 -0.000 0.000 0.205 8 Q C -1.062 174.711 176.000 -0.377 0.000 0.782 8 Q CA -0.157 55.465 55.803 -0.302 0.000 0.897 8 Q CB -0.598 28.022 28.738 -0.197 0.000 1.495 8 Q HN 0.692 nan 8.270 nan 0.000 0.459 9 I N 5.476 125.877 120.570 -0.282 0.000 3.049 9 I HA -0.282 3.888 4.170 -0.000 0.000 0.126 9 I C -1.279 174.700 176.117 -0.229 0.000 0.920 9 I CA 0.602 61.784 61.300 -0.196 0.000 2.773 9 I CB -0.035 37.895 38.000 -0.117 0.000 0.831 9 I HN 0.568 nan 8.210 nan 0.000 0.349 10 P HA -0.011 nan 4.420 nan 0.000 0.220 10 P C 0.705 177.972 177.300 -0.055 0.000 1.152 10 P CA 1.147 64.125 63.100 -0.203 0.000 0.812 10 P CB 0.674 32.270 31.700 -0.174 0.000 0.792 11 V N -1.152 118.749 119.914 -0.022 0.000 3.426 11 V HA 0.199 4.319 4.120 -0.000 0.000 0.305 11 V C 1.381 177.478 176.094 0.003 0.000 1.350 11 V CA -0.785 61.520 62.300 0.009 0.000 1.013 11 V CB 0.494 32.337 31.823 0.033 0.000 1.191 11 V HN -0.282 nan 8.190 nan 0.000 0.479 12 L N 1.370 122.600 121.223 0.013 0.000 2.949 12 L HA 0.123 4.463 4.340 -0.000 0.000 0.263 12 L C 0.112 176.987 176.870 0.008 0.000 1.190 12 L CA 0.553 55.398 54.840 0.007 0.000 1.022 12 L CB -0.775 41.290 42.059 0.011 0.000 1.313 12 L HN 0.424 nan 8.230 nan 0.000 0.413 13 S N -0.502 115.205 115.700 0.012 0.000 2.456 13 S HA 0.431 4.901 4.470 -0.000 0.000 0.316 13 S C -2.119 172.492 174.600 0.018 0.000 1.089 13 S CA -1.204 57.013 58.200 0.029 0.000 1.101 13 S CB 1.715 64.958 63.200 0.072 0.000 0.995 13 S HN -0.061 nan 8.310 nan 0.000 0.468 14 P HA 0.013 nan 4.420 nan 0.000 0.276 14 P C -0.192 177.128 177.300 0.033 0.000 1.264 14 P CA -0.292 62.807 63.100 -0.002 0.000 0.815 14 P CB 0.220 31.918 31.700 -0.003 0.000 1.121 15 S N -1.102 114.609 115.700 0.018 0.000 2.549 15 S HA 0.337 4.807 4.470 -0.000 0.000 0.286 15 S C 0.817 175.514 174.600 0.160 0.000 1.314 15 S CA 0.065 58.307 58.200 0.070 0.000 1.062 15 S CB 0.109 63.318 63.200 0.016 0.000 0.865 15 S HN 0.590 nan 8.310 nan 0.000 0.498 16 G N 2.611 111.633 108.800 0.371 0.000 3.374 16 G HA2 0.670 4.630 3.960 -0.000 0.000 0.200 16 G HA3 0.670 4.630 3.960 -0.000 0.000 0.200 16 G C -0.172 174.738 174.900 0.017 0.000 1.801 16 G CA -0.825 44.357 45.100 0.136 0.000 0.842 16 G HN 0.754 nan 8.290 nan 0.000 0.688 17 R N -2.472 117.925 120.500 -0.171 0.000 2.741 17 R HA 0.670 5.010 4.340 -0.000 0.000 0.274 17 R C -1.420 174.761 176.300 -0.197 0.000 1.029 17 R CA -0.762 55.264 56.100 -0.124 0.000 0.880 17 R CB 2.246 32.485 30.300 -0.102 0.000 1.264 17 R HN 0.593 nan 8.270 nan 0.000 0.465 18 R N 0.482 120.895 120.500 -0.144 0.000 2.829 18 R HA 0.273 4.613 4.340 -0.000 0.000 0.283 18 R C -1.883 174.346 176.300 -0.119 0.000 1.013 18 R CA -0.424 55.581 56.100 -0.158 0.000 0.848 18 R CB 1.008 31.158 30.300 -0.250 0.000 1.291 18 R HN 0.735 nan 8.270 nan 0.000 0.496 19 E N 1.009 121.182 120.200 -0.044 0.000 2.050 19 E HA 0.450 4.800 4.350 -0.000 0.000 0.243 19 E C -1.793 174.899 176.600 0.153 0.000 1.580 19 E CA -0.478 55.949 56.400 0.046 0.000 0.976 19 E CB 0.229 29.941 29.700 0.021 0.000 1.509 19 E HN 0.456 nan 8.360 nan 0.000 0.520 20 L N -1.198 120.098 121.223 0.122 0.000 3.084 20 L HA 0.694 5.034 4.340 -0.000 0.000 0.308 20 L C -0.660 176.246 176.870 0.061 0.000 0.872 20 L CA 0.371 55.269 54.840 0.096 0.000 1.071 20 L CB 0.509 42.635 42.059 0.111 0.000 1.666 20 L HN 1.021 nan 8.230 nan 0.000 0.354 21 A N 0.337 123.179 122.820 0.036 0.000 2.404 21 A HA 0.513 4.833 4.320 -0.000 0.000 0.258 21 A C 1.501 179.109 177.584 0.040 0.000 1.644 21 A CA 0.927 52.980 52.037 0.028 0.000 0.847 21 A CB -1.194 17.814 19.000 0.012 0.000 1.473 21 A HN 1.562 nan 8.150 nan 0.000 0.602 22 A N -0.225 122.616 122.820 0.034 0.000 2.245 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 22 A C 1.383 179.004 177.584 0.062 0.000 1.171 22 A CA 1.887 53.950 52.037 0.045 0.000 0.688 22 A CB -1.013 18.009 19.000 0.037 0.000 0.781 22 A HN 0.787 nan 8.150 nan 0.000 0.479 23 D N -0.965 119.470 120.400 0.059 0.000 2.392 23 D HA -0.026 4.614 4.640 -0.000 0.000 0.228 23 D C 0.634 177.018 176.300 0.139 0.000 1.003 23 D CA 0.310 54.360 54.000 0.084 0.000 0.917 23 D CB -0.087 40.714 40.800 0.001 0.000 0.890 23 D HN 0.257 nan 8.370 nan 0.000 0.532 24 L N -0.110 121.184 121.223 0.117 0.000 2.347 24 L HA 0.337 4.677 4.340 -0.000 0.000 0.268 24 L C -2.142 174.788 176.870 0.100 0.000 1.019 24 L CA -2.340 52.576 54.840 0.127 0.000 0.806 24 L CB 0.545 42.667 42.059 0.104 0.000 1.339 24 L HN -0.354 nan 8.230 nan 0.000 0.463 25 P HA -0.045 nan 4.420 nan 0.000 0.197 25 P C -0.258 177.078 177.300 0.059 0.000 1.121 25 P CA 0.506 63.648 63.100 0.070 0.000 1.318 25 P CB 0.009 31.743 31.700 0.058 0.000 1.634 26 A N 2.916 125.773 122.820 0.062 0.000 2.666 26 A HA 0.188 4.508 4.320 -0.000 0.000 0.221 26 A C 0.509 178.121 177.584 0.048 0.000 2.097 26 A CA 0.390 52.458 52.037 0.052 0.000 0.835 26 A CB 0.283 19.315 19.000 0.053 0.000 1.409 26 A HN 0.275 nan 8.150 nan 0.000 0.531 27 E N 0.737 120.967 120.200 0.051 0.000 3.386 27 E HA 0.312 4.662 4.350 -0.000 0.000 0.236 27 E C -1.380 175.253 176.600 0.056 0.000 1.227 27 E CA -0.496 55.933 56.400 0.048 0.000 0.970 27 E CB 0.576 30.301 29.700 0.043 0.000 1.343 27 E HN 0.546 nan 8.360 nan 0.000 0.397 28 I N -0.266 120.340 120.570 0.060 0.000 2.919 28 I HA -0.054 4.116 4.170 -0.000 0.000 0.303 28 I C 0.311 176.469 176.117 0.068 0.000 1.221 28 I CA 0.226 61.566 61.300 0.066 0.000 1.444 28 I CB 0.037 38.076 38.000 0.065 0.000 1.331 28 I HN 0.141 nan 8.210 nan 0.000 0.572 29 N N 6.402 125.150 118.700 0.079 0.000 2.762 29 N HA 0.438 5.178 4.740 -0.000 0.000 0.252 29 N C -2.039 173.541 175.510 0.118 0.000 1.269 29 N CA -2.310 50.797 53.050 0.095 0.000 0.799 29 N CB 1.162 39.705 38.487 0.094 0.000 1.173 29 N HN 0.263 nan 8.380 nan 0.000 0.516 30 P HA -0.246 nan 4.420 nan 0.000 0.219 30 P C 0.948 178.369 177.300 0.203 0.000 1.158 30 P CA 1.444 64.627 63.100 0.138 0.000 0.895 30 P CB 0.078 31.840 31.700 0.104 0.000 0.792 31 H N -0.816 118.323 119.070 0.115 0.000 2.387 31 H HA -0.104 4.452 4.556 -0.000 0.000 0.299 31 H C 1.795 177.285 175.328 0.270 0.000 1.099 31 H CA 1.353 57.502 56.048 0.168 0.000 1.315 31 H CB -0.965 28.855 29.762 0.096 0.000 1.380 31 H HN 0.047 nan 8.280 nan 0.000 0.513 32 L N -0.910 120.339 121.223 0.045 0.000 2.240 32 L HA -0.026 4.314 4.340 -0.000 0.000 0.211 32 L C 1.524 178.412 176.870 0.030 0.000 1.106 32 L CA 0.556 55.381 54.840 -0.026 0.000 0.793 32 L CB -0.032 42.045 42.059 0.031 0.000 0.927 32 L HN 0.251 nan 8.230 nan 0.000 0.446 33 L N -1.425 119.859 121.223 0.101 0.000 2.179 33 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 33 L C 1.956 178.921 176.870 0.158 0.000 1.096 33 L CA 1.490 56.398 54.840 0.114 0.000 0.779 33 L CB -0.738 41.394 42.059 0.122 0.000 0.922 33 L HN 0.462 nan 8.230 nan 0.000 0.443 34 W N 0.880 122.192 121.300 0.019 0.000 2.379 34 W HA -0.164 4.496 4.660 -0.000 0.000 0.307 34 W C 2.323 178.866 176.519 0.041 0.000 1.200 34 W CA 1.602 58.974 57.345 0.046 0.000 1.297 34 W CB -0.082 29.413 29.460 0.058 0.000 1.140 34 W HN 0.122 nan 8.180 nan 0.000 0.507 35 E N -0.135 120.051 120.200 -0.024 0.000 2.130 35 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 35 E C 2.039 178.559 176.600 -0.132 0.000 0.998 35 E CA 2.126 58.390 56.400 -0.227 0.000 0.806 35 E CB -0.486 29.142 29.700 -0.120 0.000 0.738 35 E HN 0.258 nan 8.360 nan 0.000 0.459 36 V N 0.582 120.473 119.914 -0.038 0.000 2.488 36 V HA -0.157 3.963 4.120 -0.000 0.000 0.246 36 V C 2.285 178.460 176.094 0.134 0.000 1.046 36 V CA 0.976 63.316 62.300 0.067 0.000 1.053 36 V CB -0.038 31.810 31.823 0.043 0.000 0.679 36 V HN 0.098 nan 8.190 nan 0.000 0.458 37 V N 0.478 120.413 119.914 0.035 0.000 2.667 37 V HA -0.182 3.938 4.120 -0.000 0.000 0.252 37 V C 2.512 178.549 176.094 -0.095 0.000 1.065 37 V CA 2.039 64.365 62.300 0.045 0.000 1.083 37 V CB -0.841 31.061 31.823 0.133 0.000 0.692 37 V HN 0.539 nan 8.190 nan 0.000 0.468 38 R N -0.522 119.828 120.500 -0.250 0.000 2.070 38 R HA -0.249 4.091 4.340 -0.000 0.000 0.233 38 R C 2.209 178.461 176.300 -0.079 0.000 1.137 38 R CA 2.273 58.193 56.100 -0.300 0.000 0.945 38 R CB -0.550 29.375 30.300 -0.626 0.000 0.845 38 R HN 0.568 nan 8.270 nan 0.000 0.430 39 W N 1.985 123.192 121.300 -0.156 0.000 2.321 39 W HA -0.223 4.437 4.660 0.000 0.000 0.306 39 W C 2.027 178.393 176.519 -0.256 0.000 1.217 39 W CA 1.918 59.117 57.345 -0.244 0.000 1.257 39 W CB -0.225 29.030 29.460 -0.343 0.000 1.145 39 W HN 0.253 nan 8.180 nan 0.000 0.509 40 Q N -0.073 119.541 119.800 -0.310 0.000 1.942 40 Q HA -0.208 4.132 4.340 -0.000 0.000 0.203 40 Q C 2.347 178.029 176.000 -0.530 0.000 0.987 40 Q CA 2.145 57.621 55.803 -0.544 0.000 0.844 40 Q CB -0.870 27.731 28.738 -0.229 0.000 0.911 40 Q HN 0.327 nan 8.270 nan 0.000 0.423 41 L N 0.282 121.259 121.223 -0.410 0.000 2.450 41 L HA -0.174 4.166 4.340 -0.000 0.000 0.224 41 L C 2.127 178.813 176.870 -0.306 0.000 1.149 41 L CA 0.437 55.048 54.840 -0.382 0.000 0.816 41 L CB -0.470 41.394 42.059 -0.324 0.000 0.932 41 L HN 0.252 nan 8.230 nan 0.000 0.449 42 A N 1.512 124.158 122.820 -0.290 0.000 1.843 42 A HA -0.151 4.169 4.320 -0.000 0.000 0.213 42 A C 2.286 179.746 177.584 -0.206 0.000 1.239 42 A CA 1.197 53.129 52.037 -0.174 0.000 0.606 42 A CB -0.359 18.673 19.000 0.054 0.000 0.903 42 A HN 0.407 nan 8.150 nan 0.000 0.455 43 K N 0.651 120.815 120.400 -0.394 0.000 2.074 43 K HA -0.265 4.055 4.320 -0.000 0.000 0.209 43 K C 1.970 178.404 176.600 -0.277 0.000 1.048 43 K CA 1.857 57.926 56.287 -0.363 0.000 0.926 43 K CB -0.570 31.531 32.500 -0.665 0.000 0.713 43 K HN 0.519 nan 8.250 nan 0.000 0.444 44 R N 1.814 122.105 120.500 -0.349 0.000 2.200 44 R HA -0.080 4.260 4.340 -0.000 0.000 0.234 44 R C 1.070 177.256 176.300 -0.190 0.000 1.127 44 R CA 0.444 56.384 56.100 -0.268 0.000 0.989 44 R CB -0.323 29.793 30.300 -0.307 0.000 0.869 44 R HN 0.149 nan 8.270 nan 0.000 0.459 45 R N 1.207 121.598 120.500 -0.181 0.000 2.924 45 R HA -0.039 4.301 4.340 -0.000 0.000 0.272 45 R C -0.350 175.913 176.300 -0.061 0.000 1.012 45 R CA 0.449 56.457 56.100 -0.154 0.000 1.171 45 R CB 0.382 30.529 30.300 -0.255 0.000 1.086 45 R HN 0.200 nan 8.270 nan 0.000 0.489 46 R N 1.160 121.633 120.500 -0.044 0.000 2.547 46 R HA 0.210 4.550 4.340 -0.000 0.000 0.280 46 R C -0.847 175.485 176.300 0.053 0.000 1.630 46 R CA -0.202 55.899 56.100 0.002 0.000 1.470 46 R CB 0.887 31.170 30.300 -0.029 0.000 1.178 46 R HN 0.818 nan 8.270 nan 0.000 0.591 47 G N 1.833 110.716 108.800 0.138 0.000 2.472 47 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.291 47 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.291 47 G C 0.544 175.492 174.900 0.080 0.000 0.898 47 G CA 0.487 45.690 45.100 0.171 0.000 1.645 47 G HN 0.573 nan 8.290 nan 0.000 0.459 48 T N -1.203 113.390 114.554 0.064 0.000 3.604 48 T HA 0.555 4.905 4.350 -0.000 0.000 0.305 48 T C 0.354 175.073 174.700 0.032 0.000 0.978 48 T CA 0.222 62.343 62.100 0.035 0.000 0.999 48 T CB 0.481 69.359 68.868 0.017 0.000 1.204 48 T HN 0.790 nan 8.240 nan 0.000 0.476 49 A N 1.281 124.129 122.820 0.047 0.000 2.280 49 A HA 0.790 5.110 4.320 -0.000 0.000 0.320 49 A C 0.251 177.858 177.584 0.038 0.000 1.366 49 A CA -0.586 51.475 52.037 0.041 0.000 0.938 49 A CB 0.772 19.802 19.000 0.051 0.000 1.157 49 A HN 0.531 nan 8.150 nan 0.000 0.536 50 S N 1.850 117.566 115.700 0.027 0.000 2.648 50 S HA 0.910 5.380 4.470 -0.000 0.000 0.305 50 S C -0.306 174.306 174.600 0.020 0.000 1.094 50 S CA 0.218 58.431 58.200 0.023 0.000 0.983 50 S CB 1.605 64.813 63.200 0.014 0.000 1.101 50 S HN 1.480 nan 8.310 nan 0.000 0.514 51 T N 0.398 114.964 114.554 0.019 0.000 3.041 51 T HA 0.480 4.830 4.350 -0.000 0.000 0.321 51 T C -1.346 173.361 174.700 0.010 0.000 1.184 51 T CA -0.963 61.148 62.100 0.017 0.000 1.050 51 T CB 0.911 69.795 68.868 0.025 0.000 1.159 51 T HN 0.624 nan 8.240 nan 0.000 0.469 52 K N 1.920 122.323 120.400 0.004 0.000 2.412 52 K HA 0.379 4.699 4.320 -0.000 0.000 0.281 52 K C 0.904 177.505 176.600 0.001 0.000 1.027 52 K CA -0.284 56.002 56.287 -0.002 0.000 0.989 52 K CB 0.948 33.442 32.500 -0.010 0.000 0.935 52 K HN 0.714 nan 8.250 nan 0.000 0.475 53 T N 0.663 115.215 114.554 -0.005 0.000 2.889 53 T HA 0.028 4.378 4.350 -0.000 0.000 0.340 53 T C 1.480 176.174 174.700 -0.009 0.000 1.145 53 T CA -0.167 61.924 62.100 -0.015 0.000 0.986 53 T CB 0.600 69.456 68.868 -0.019 0.000 1.461 53 T HN 0.718 nan 8.240 nan 0.000 0.541 54 R N -0.886 119.602 120.500 -0.021 0.000 2.148 54 R HA 0.092 4.432 4.340 -0.000 0.000 0.223 54 R C 2.006 178.309 176.300 0.005 0.000 1.088 54 R CA 1.506 57.602 56.100 -0.006 0.000 0.985 54 R CB -0.769 29.515 30.300 -0.026 0.000 0.880 54 R HN 0.659 nan 8.270 nan 0.000 0.451 55 G N -0.123 108.673 108.800 -0.006 0.000 2.662 55 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.212 55 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.212 55 G C 0.774 175.670 174.900 -0.008 0.000 1.141 55 G CA -0.151 44.946 45.100 -0.005 0.000 0.797 55 G HN 0.372 nan 8.290 nan 0.000 0.531 56 E N -0.136 120.057 120.200 -0.011 0.000 2.481 56 E HA 0.155 4.505 4.350 -0.000 0.000 0.195 56 E C 0.477 177.056 176.600 -0.035 0.000 1.047 56 E CA -0.388 55.999 56.400 -0.021 0.000 0.867 56 E CB 0.713 30.403 29.700 -0.017 0.000 0.858 56 E HN 0.150 nan 8.360 nan 0.000 0.513 57 V N 1.302 121.204 119.914 -0.020 0.000 2.811 57 V HA 0.050 4.170 4.120 -0.000 0.000 0.302 57 V C 1.098 177.107 176.094 -0.141 0.000 1.063 57 V CA 0.398 62.671 62.300 -0.045 0.000 1.088 57 V CB 1.305 33.174 31.823 0.076 0.000 0.982 57 V HN 0.268 nan 8.190 nan 0.000 0.485 58 A N 5.082 127.690 122.820 -0.353 0.000 2.276 58 A HA 0.054 4.374 4.320 -0.000 0.000 0.205 58 A C 0.179 177.463 177.584 -0.500 0.000 1.234 58 A CA 0.730 52.505 52.037 -0.438 0.000 0.797 58 A CB -0.827 17.900 19.000 -0.456 0.000 0.769 58 A HN 0.741 nan 8.150 nan 0.000 0.491 59 Y N -2.052 118.206 120.300 -0.070 0.000 2.650 59 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 59 Y C 0.998 176.849 175.900 -0.083 0.000 1.082 59 Y CA -1.257 56.792 58.100 -0.085 0.000 1.171 59 Y CB 0.175 38.562 38.460 -0.121 0.000 1.326 59 Y HN -0.019 nan 8.280 nan 0.000 0.513 60 S N -0.532 115.238 115.700 0.117 0.000 2.589 60 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 60 S C 1.123 175.716 174.600 -0.012 0.000 1.342 60 S CA 0.105 58.320 58.200 0.025 0.000 1.005 60 S CB 0.241 63.442 63.200 0.002 0.000 0.909 60 S HN 0.958 nan 8.310 nan 0.000 0.555 61 G N 1.670 110.455 108.800 -0.025 0.000 3.233 61 G HA2 0.131 4.091 3.960 -0.000 0.000 0.234 61 G HA3 0.131 4.091 3.960 -0.000 0.000 0.234 61 G C 0.471 175.339 174.900 -0.053 0.000 1.137 61 G CA -0.408 44.669 45.100 -0.040 0.000 0.763 61 G HN 0.678 nan 8.290 nan 0.000 0.549 62 R N 1.367 121.834 120.500 -0.056 0.000 2.538 62 R HA 0.066 4.406 4.340 -0.000 0.000 0.282 62 R C 0.275 176.523 176.300 -0.087 0.000 1.009 62 R CA -0.076 55.990 56.100 -0.056 0.000 1.063 62 R CB 0.393 30.664 30.300 -0.048 0.000 0.945 62 R HN 0.129 nan 8.270 nan 0.000 0.414 63 K N 5.547 125.907 120.400 -0.066 0.000 2.363 63 K HA -0.028 4.292 4.320 -0.000 0.000 0.289 63 K C 1.312 177.850 176.600 -0.103 0.000 1.063 63 K CA -0.059 56.177 56.287 -0.085 0.000 0.967 63 K CB 0.445 32.922 32.500 -0.038 0.000 0.987 63 K HN 0.705 nan 8.250 nan 0.000 0.473 64 I N 4.812 125.246 120.570 -0.227 0.000 2.315 64 I HA -0.176 3.994 4.170 -0.000 0.000 0.251 64 I C -0.268 175.793 176.117 -0.093 0.000 1.125 64 I CA 1.119 62.249 61.300 -0.284 0.000 1.392 64 I CB 0.223 37.888 38.000 -0.559 0.000 1.065 64 I HN 0.604 nan 8.210 nan 0.000 0.424 65 W N -1.261 120.069 121.300 0.049 0.000 3.062 65 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 65 W C -2.025 174.509 176.519 0.025 0.000 1.224 65 W CA -1.987 55.383 57.345 0.041 0.000 1.159 65 W CB -0.983 28.513 29.460 0.060 0.000 1.454 65 W HN -0.380 nan 8.180 nan 0.000 0.569 66 P HA -0.226 nan 4.420 nan 0.000 0.220 66 P C 0.313 177.672 177.300 0.099 0.000 1.144 66 P CA 2.452 65.631 63.100 0.131 0.000 0.800 66 P CB 0.190 31.942 31.700 0.085 0.000 0.772 67 Q N -3.072 116.837 119.800 0.181 0.000 2.447 67 Q HA -0.245 4.095 4.340 -0.000 0.000 0.316 67 Q C -0.087 175.931 176.000 0.030 0.000 1.448 67 Q CA 1.368 57.244 55.803 0.121 0.000 0.804 67 Q CB -1.905 26.867 28.738 0.057 0.000 1.107 67 Q HN 0.179 nan 8.270 nan 0.000 0.373 68 K N -0.180 120.242 120.400 0.037 0.000 3.199 68 K HA 0.171 4.491 4.320 -0.000 0.000 0.457 68 K C -0.941 175.684 176.600 0.042 0.000 0.694 68 K CA 0.040 56.290 56.287 -0.062 0.000 0.634 68 K CB -0.330 31.965 32.500 -0.341 0.000 2.078 68 K HN 0.425 nan 8.250 nan 0.000 0.815 69 H N 1.160 120.240 119.070 0.018 0.000 4.635 69 H HA 0.039 4.595 4.556 -0.000 0.000 0.197 69 H C -0.010 175.303 175.328 -0.025 0.000 1.041 69 H CA 0.827 56.873 56.048 -0.003 0.000 1.280 69 H CB -0.364 29.398 29.762 -0.000 0.000 1.415 69 H HN 0.420 nan 8.280 nan 0.000 0.875 70 T N -4.736 109.853 114.554 0.057 0.000 2.959 70 T HA 0.210 4.560 4.350 -0.000 0.000 0.254 70 T C 1.865 176.512 174.700 -0.088 0.000 1.003 70 T CA 0.174 62.241 62.100 -0.054 0.000 0.950 70 T CB 0.664 69.443 68.868 -0.149 0.000 1.090 70 T HN 0.470 nan 8.240 nan 0.000 0.503 71 G N 2.399 111.178 108.800 -0.034 0.000 2.155 71 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.257 71 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.257 71 G C 0.094 174.943 174.900 -0.085 0.000 0.983 71 G CA -0.079 44.995 45.100 -0.043 0.000 0.676 71 G HN 0.593 nan 8.290 nan 0.000 0.528 72 R N 0.014 120.428 120.500 -0.144 0.000 2.598 72 R HA 0.737 5.077 4.340 -0.000 0.000 0.279 72 R C 0.500 176.831 176.300 0.053 0.000 0.984 72 R CA -0.141 55.832 56.100 -0.212 0.000 0.999 72 R CB 1.058 30.844 30.300 -0.857 0.000 1.114 72 R HN 0.642 nan 8.270 nan 0.000 0.493 73 A N 2.783 125.701 122.820 0.164 0.000 2.491 73 A HA 0.136 4.456 4.320 -0.000 0.000 0.261 73 A C 0.388 177.974 177.584 0.004 0.000 1.101 73 A CA -0.290 51.783 52.037 0.060 0.000 0.772 73 A CB -0.088 18.882 19.000 -0.051 0.000 1.043 73 A HN 0.705 nan 8.150 nan 0.000 0.501 74 R N 2.909 123.381 120.500 -0.047 0.000 2.500 74 R HA 0.109 4.449 4.340 -0.000 0.000 0.281 74 R C -0.759 175.340 176.300 -0.335 0.000 0.953 74 R CA 0.823 56.885 56.100 -0.063 0.000 1.108 74 R CB -0.019 30.255 30.300 -0.043 0.000 0.901 74 R HN 0.727 nan 8.270 nan 0.000 0.410 75 H N 0.663 119.689 119.070 -0.073 0.000 3.016 75 H HA 0.399 4.955 4.556 -0.000 0.000 0.362 75 H C 0.137 175.363 175.328 -0.169 0.000 1.233 75 H CA -0.318 55.616 56.048 -0.190 0.000 1.124 75 H CB 2.011 31.490 29.762 -0.472 0.000 1.850 75 H HN 0.771 nan 8.280 nan 0.000 0.549 76 G N 0.059 108.893 108.800 0.058 0.000 3.434 76 G HA2 0.116 4.076 3.960 -0.000 0.000 0.192 76 G HA3 0.116 4.076 3.960 -0.000 0.000 0.192 76 G C -0.149 174.668 174.900 -0.137 0.000 1.704 76 G CA -0.262 44.818 45.100 -0.034 0.000 0.936 76 G HN 0.674 nan 8.290 nan 0.000 0.623 77 D N 0.181 120.493 120.400 -0.147 0.000 2.387 77 D HA 0.112 4.752 4.640 -0.000 0.000 0.251 77 D C 1.113 177.135 176.300 -0.463 0.000 1.141 77 D CA -0.567 53.282 54.000 -0.252 0.000 0.987 77 D CB 1.512 42.215 40.800 -0.161 0.000 1.116 77 D HN 0.347 nan 8.370 nan 0.000 0.491 78 I N -2.536 117.617 120.570 -0.694 0.000 3.812 78 I HA 0.301 4.471 4.170 -0.000 0.000 0.319 78 I C 0.935 176.541 176.117 -0.853 0.000 1.353 78 I CA -0.281 60.273 61.300 -1.243 0.000 1.170 78 I CB -0.668 36.533 38.000 -1.332 0.000 1.057 78 I HN 0.467 nan 8.210 nan 0.000 0.411 79 G N 0.883 109.447 108.800 -0.393 0.000 2.833 79 G HA2 0.368 4.328 3.960 -0.000 0.000 0.210 79 G HA3 0.368 4.328 3.960 -0.000 0.000 0.210 79 G C 0.828 175.709 174.900 -0.031 0.000 1.139 79 G CA 0.394 45.422 45.100 -0.120 0.000 0.771 79 G HN 0.582 nan 8.290 nan 0.000 0.535 80 A N 1.812 124.630 122.820 -0.004 0.000 2.565 80 A HA 0.388 4.708 4.320 -0.000 0.000 0.237 80 A C -0.237 177.430 177.584 0.140 0.000 1.053 80 A CA -0.444 51.650 52.037 0.095 0.000 0.755 80 A CB 0.537 19.641 19.000 0.175 0.000 0.980 80 A HN 0.174 nan 8.150 nan 0.000 0.506 81 P HA -0.152 nan 4.420 nan 0.000 0.226 81 P C 0.858 178.163 177.300 0.009 0.000 1.146 81 P CA 1.126 64.241 63.100 0.025 0.000 0.773 81 P CB -0.276 31.406 31.700 -0.029 0.000 0.772 82 I N -6.261 114.291 120.570 -0.029 0.000 3.752 82 I HA 0.222 4.392 4.170 -0.000 0.000 0.313 82 I C 0.440 176.372 176.117 -0.308 0.000 1.304 82 I CA 0.034 61.244 61.300 -0.150 0.000 1.171 82 I CB -1.092 36.794 38.000 -0.190 0.000 1.038 82 I HN -0.305 nan 8.210 nan 0.000 0.427 83 F N 0.099 119.987 119.950 -0.104 0.000 2.683 83 F HA 0.310 4.837 4.527 -0.000 0.000 0.306 83 F C 1.375 177.119 175.800 -0.092 0.000 1.102 83 F CA -0.090 57.828 58.000 -0.137 0.000 1.244 83 F CB 0.610 39.475 39.000 -0.225 0.000 1.029 83 F HN -0.009 nan 8.300 nan 0.000 0.545 84 V N 0.249 120.213 119.914 0.082 0.000 0.651 84 V HA -0.468 3.652 4.120 -0.000 0.000 0.092 84 V C 2.311 178.455 176.094 0.083 0.000 1.306 84 V CA 1.868 64.209 62.300 0.068 0.000 3.223 84 V CB -1.810 30.054 31.823 0.067 0.000 0.459 84 V HN 0.384 nan 8.190 nan 0.000 0.455 85 G N 1.223 110.075 108.800 0.086 0.000 2.469 85 G HA2 0.089 4.049 3.960 -0.000 0.000 0.220 85 G HA3 0.089 4.049 3.960 -0.000 0.000 0.220 85 G C 0.850 175.825 174.900 0.126 0.000 1.136 85 G CA 1.466 46.620 45.100 0.090 0.000 0.759 85 G HN 1.478 nan 8.290 nan 0.000 0.562 86 G N -0.150 108.690 108.800 0.066 0.000 2.597 86 G HA2 0.402 4.362 3.960 -0.000 0.000 0.283 86 G HA3 0.402 4.362 3.960 -0.000 0.000 0.283 86 G C 0.691 175.655 174.900 0.108 0.000 1.319 86 G CA 0.106 45.255 45.100 0.082 0.000 1.054 86 G HN 0.565 nan 8.290 nan 0.000 0.583 87 G N -2.255 106.594 108.800 0.080 0.000 2.537 87 G HA2 0.442 4.402 3.960 -0.000 0.000 0.273 87 G HA3 0.442 4.402 3.960 -0.000 0.000 0.273 87 G C -0.229 174.681 174.900 0.016 0.000 1.189 87 G CA -0.250 44.878 45.100 0.047 0.000 0.881 87 G HN 0.771 nan 8.290 nan 0.000 0.535 88 V N 0.885 120.802 119.914 0.006 0.000 2.775 88 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 88 V C 1.099 177.162 176.094 -0.052 0.000 1.062 88 V CA -0.313 61.983 62.300 -0.006 0.000 1.063 88 V CB 1.371 33.201 31.823 0.011 0.000 0.994 88 V HN 0.538 nan 8.190 nan 0.000 0.483 89 V N 5.336 125.200 119.914 -0.083 0.000 2.403 89 V HA 0.082 4.202 4.120 -0.000 0.000 0.145 89 V C 0.693 176.652 176.094 -0.225 0.000 0.956 89 V CA 0.350 62.510 62.300 -0.234 0.000 1.390 89 V CB -0.411 31.254 31.823 -0.264 0.000 0.853 89 V HN 0.757 nan 8.190 nan 0.000 0.427 90 F N 2.044 122.004 119.950 0.016 0.000 2.625 90 F HA 0.370 4.897 4.527 0.000 0.000 0.373 90 F C 1.148 176.957 175.800 0.016 0.000 1.158 90 F CA -0.208 57.800 58.000 0.014 0.000 1.354 90 F CB -1.397 37.610 39.000 0.012 0.000 1.692 90 F HN 0.304 nan 8.300 nan 0.000 0.634 91 G N 1.534 110.413 108.800 0.131 0.000 2.616 91 G HA2 0.385 4.345 3.960 -0.000 0.000 0.268 91 G HA3 0.385 4.345 3.960 -0.000 0.000 0.268 91 G C -2.380 172.578 174.900 0.098 0.000 1.213 91 G CA -1.084 44.073 45.100 0.095 0.000 0.926 91 G HN 0.141 nan 8.290 nan 0.000 0.523 92 P HA 0.348 nan 4.420 nan 0.000 0.278 92 P C -0.955 176.377 177.300 0.054 0.000 1.238 92 P CA -0.339 62.802 63.100 0.068 0.000 0.794 92 P CB 1.606 33.346 31.700 0.068 0.000 0.955 93 K N 2.602 123.030 120.400 0.045 0.000 2.259 93 K HA 0.439 4.759 4.320 -0.000 0.000 0.249 93 K C -2.363 174.251 176.600 0.022 0.000 0.942 93 K CA -2.405 53.900 56.287 0.030 0.000 0.816 93 K CB 1.382 33.896 32.500 0.024 0.000 1.155 93 K HN 0.380 nan 8.250 nan 0.000 0.428 94 P HA -0.002 nan 4.420 nan 0.000 0.262 94 P C -0.535 176.760 177.300 -0.007 0.000 1.182 94 P CA 0.338 63.449 63.100 0.019 0.000 0.761 94 P CB 0.438 32.146 31.700 0.012 0.000 0.795 95 R N 0.749 121.240 120.500 -0.014 0.000 2.716 95 R HA 0.565 4.905 4.340 -0.000 0.000 0.271 95 R C -1.642 174.569 176.300 -0.148 0.000 1.028 95 R CA -1.034 55.001 56.100 -0.108 0.000 0.883 95 R CB 0.769 30.951 30.300 -0.198 0.000 1.250 95 R HN 0.246 nan 8.270 nan 0.000 0.465 96 D N 0.058 120.335 120.400 -0.204 0.000 2.168 96 D HA 0.253 4.893 4.640 -0.000 0.000 0.246 96 D C -0.609 175.512 176.300 -0.298 0.000 1.050 96 D CA -0.530 53.389 54.000 -0.136 0.000 0.857 96 D CB 0.920 41.688 40.800 -0.054 0.000 1.169 96 D HN 0.582 nan 8.370 nan 0.000 0.453 97 Y N 0.953 121.258 120.300 0.010 0.000 2.444 97 Y HA 0.144 4.694 4.550 -0.000 0.000 0.249 97 Y C 1.059 177.027 175.900 0.114 0.000 1.134 97 Y CA -0.319 57.808 58.100 0.045 0.000 1.261 97 Y CB 0.282 38.750 38.460 0.013 0.000 1.143 97 Y HN 0.346 nan 8.280 nan 0.000 0.523 98 S N 1.440 117.235 115.700 0.159 0.000 2.516 98 S HA 0.203 4.673 4.470 -0.000 0.000 0.282 98 S C -0.766 173.959 174.600 0.208 0.000 1.286 98 S CA -0.455 57.791 58.200 0.077 0.000 1.066 98 S CB -0.587 62.603 63.200 -0.018 0.000 0.884 98 S HN 0.304 nan 8.310 nan 0.000 0.491 99 Y N -0.494 119.888 120.300 0.137 0.000 2.406 99 Y HA 0.637 5.187 4.550 -0.000 0.000 0.340 99 Y C -0.111 175.978 175.900 0.315 0.000 0.975 99 Y CA -1.371 56.832 58.100 0.173 0.000 1.056 99 Y CB 0.327 38.873 38.460 0.144 0.000 1.210 99 Y HN 0.666 nan 8.280 nan 0.000 0.448 100 T N 2.899 117.577 114.554 0.206 0.000 2.750 100 T HA 0.318 4.668 4.350 -0.000 0.000 0.286 100 T C -0.234 174.428 174.700 -0.063 0.000 0.911 100 T CA -0.501 61.656 62.100 0.096 0.000 1.130 100 T CB 0.177 69.080 68.868 0.058 0.000 0.873 100 T HN 0.728 nan 8.240 nan 0.000 0.536 101 L N 5.407 126.362 121.223 -0.446 0.000 2.380 101 L HA 0.400 4.739 4.340 -0.000 0.000 0.273 101 L C -2.340 174.262 176.870 -0.446 0.000 1.138 101 L CA -2.126 52.360 54.840 -0.590 0.000 0.832 101 L CB 0.056 41.296 42.059 -1.366 0.000 1.124 101 L HN 0.399 nan 8.230 nan 0.000 0.454 102 P HA -0.015 nan 4.420 nan 0.000 0.255 102 P C 0.083 177.242 177.300 -0.235 0.000 1.173 102 P CA 0.374 63.366 63.100 -0.181 0.000 0.780 102 P CB 0.318 31.954 31.700 -0.107 0.000 0.758 103 K N 3.051 123.327 120.400 -0.206 0.000 2.107 103 K HA -0.261 4.059 4.320 -0.000 0.000 0.211 103 K C 1.709 178.218 176.600 -0.151 0.000 1.049 103 K CA 1.791 57.961 56.287 -0.195 0.000 0.927 103 K CB -0.093 32.334 32.500 -0.123 0.000 0.714 103 K HN 0.387 nan 8.250 nan 0.000 0.452 104 K N 0.209 120.544 120.400 -0.108 0.000 2.001 104 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 104 K C 1.964 178.514 176.600 -0.084 0.000 1.050 104 K CA 1.941 58.183 56.287 -0.074 0.000 0.934 104 K CB -0.379 32.091 32.500 -0.051 0.000 0.718 104 K HN -0.025 nan 8.250 nan 0.000 0.443 105 V N 1.781 121.632 119.914 -0.105 0.000 2.568 105 V HA -0.247 3.873 4.120 -0.000 0.000 0.253 105 V C 2.172 178.181 176.094 -0.141 0.000 1.072 105 V CA 1.606 63.843 62.300 -0.106 0.000 1.084 105 V CB -0.642 31.110 31.823 -0.118 0.000 0.676 105 V HN 0.300 nan 8.190 nan 0.000 0.469 106 R N -0.016 120.356 120.500 -0.213 0.000 2.148 106 R HA -0.079 4.261 4.340 -0.000 0.000 0.223 106 R C 2.273 178.507 176.300 -0.110 0.000 1.088 106 R CA 0.969 56.928 56.100 -0.235 0.000 0.985 106 R CB -0.179 29.906 30.300 -0.359 0.000 0.880 106 R HN 0.538 nan 8.270 nan 0.000 0.451 107 K N 0.563 120.915 120.400 -0.080 0.000 2.020 107 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 107 K C 2.002 178.605 176.600 0.004 0.000 1.038 107 K CA 0.515 56.788 56.287 -0.025 0.000 0.947 107 K CB 0.012 32.502 32.500 -0.017 0.000 0.744 107 K HN -0.106 nan 8.250 nan 0.000 0.442 108 K N 0.544 120.942 120.400 -0.003 0.000 2.071 108 K HA -0.208 4.112 4.320 -0.000 0.000 0.217 108 K C 2.243 178.861 176.600 0.029 0.000 1.054 108 K CA 2.015 58.313 56.287 0.018 0.000 0.937 108 K CB -0.945 31.560 32.500 0.009 0.000 0.719 108 K HN 0.387 nan 8.250 nan 0.000 0.454 109 G N 1.954 110.759 108.800 0.008 0.000 2.418 109 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 109 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 109 G C 1.553 176.468 174.900 0.025 0.000 1.158 109 G CA 0.371 45.483 45.100 0.019 0.000 0.771 109 G HN 0.161 nan 8.290 nan 0.000 0.545 110 L N 0.751 121.978 121.223 0.007 0.000 1.961 110 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 110 L C 3.241 180.115 176.870 0.007 0.000 1.072 110 L CA 2.201 57.027 54.840 -0.025 0.000 0.749 110 L CB -0.948 41.080 42.059 -0.052 0.000 0.889 110 L HN 0.331 nan 8.230 nan 0.000 0.432 111 A N -0.124 122.765 122.820 0.114 0.000 1.859 111 A HA -0.363 3.957 4.320 -0.000 0.000 0.217 111 A C 2.293 179.987 177.584 0.183 0.000 1.198 111 A CA 2.535 54.728 52.037 0.260 0.000 0.629 111 A CB -0.845 18.286 19.000 0.218 0.000 0.830 111 A HN 0.576 nan 8.150 nan 0.000 0.446 112 M N -0.418 119.252 119.600 0.116 0.000 2.146 112 M HA -0.263 4.217 4.480 -0.000 0.000 0.256 112 M C 2.150 178.506 176.300 0.093 0.000 1.075 112 M CA 1.975 57.333 55.300 0.097 0.000 1.082 112 M CB -0.271 32.374 32.600 0.074 0.000 1.355 112 M HN 0.492 nan 8.290 nan 0.000 0.402 113 A N -1.069 121.796 122.820 0.074 0.000 1.855 113 A HA -0.119 4.201 4.320 -0.000 0.000 0.215 113 A C 2.055 179.686 177.584 0.079 0.000 1.191 113 A CA 1.937 54.009 52.037 0.059 0.000 0.613 113 A CB -1.135 17.879 19.000 0.023 0.000 0.829 113 A HN 0.363 nan 8.150 nan 0.000 0.442 114 V N 0.057 120.031 119.914 0.100 0.000 2.295 114 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 114 V C 3.048 179.262 176.094 0.200 0.000 1.049 114 V CA 1.886 64.291 62.300 0.176 0.000 1.024 114 V CB -1.447 30.568 31.823 0.321 0.000 0.648 114 V HN 0.648 nan 8.190 nan 0.000 0.447 115 A N 0.698 123.639 122.820 0.202 0.000 1.852 115 A HA -0.415 3.905 4.320 -0.000 0.000 0.217 115 A C 2.051 179.708 177.584 0.121 0.000 1.215 115 A CA 2.763 54.898 52.037 0.165 0.000 0.641 115 A CB -1.188 17.896 19.000 0.139 0.000 0.838 115 A HN 0.652 nan 8.150 nan 0.000 0.450 116 D N -1.329 119.131 120.400 0.100 0.000 2.154 116 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 116 D C 2.064 178.411 176.300 0.077 0.000 1.003 116 D CA 2.161 56.208 54.000 0.079 0.000 0.849 116 D CB -0.124 40.719 40.800 0.071 0.000 0.942 116 D HN 0.304 nan 8.370 nan 0.000 0.446 117 R N 0.137 120.689 120.500 0.087 0.000 2.091 117 R HA -0.009 4.331 4.340 -0.000 0.000 0.238 117 R C 2.133 178.483 176.300 0.085 0.000 1.136 117 R CA 1.819 57.969 56.100 0.083 0.000 0.959 117 R CB -1.041 29.315 30.300 0.094 0.000 0.856 117 R HN 0.293 nan 8.270 nan 0.000 0.437 118 A N 0.144 123.027 122.820 0.105 0.000 1.877 118 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 118 A C 2.228 179.849 177.584 0.063 0.000 1.186 118 A CA 1.602 53.693 52.037 0.089 0.000 0.620 118 A CB -0.598 18.471 19.000 0.115 0.000 0.822 118 A HN 0.391 nan 8.150 nan 0.000 0.443 119 R N 0.042 120.582 120.500 0.066 0.000 2.103 119 R HA -0.202 4.138 4.340 -0.000 0.000 0.242 119 R C 1.923 178.246 176.300 0.039 0.000 1.142 119 R CA 1.996 58.126 56.100 0.050 0.000 0.960 119 R CB -0.314 30.018 30.300 0.052 0.000 0.858 119 R HN 0.689 nan 8.270 nan 0.000 0.439 120 E N -1.603 118.622 120.200 0.042 0.000 2.268 120 E HA -0.064 4.286 4.350 -0.000 0.000 0.195 120 E C 1.167 177.784 176.600 0.028 0.000 0.995 120 E CA 0.762 57.182 56.400 0.034 0.000 0.836 120 E CB 0.102 29.824 29.700 0.037 0.000 0.763 120 E HN 0.706 nan 8.360 nan 0.000 0.491 121 G N 0.872 109.692 108.800 0.033 0.000 2.234 121 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.235 121 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.235 121 G C 1.022 175.939 174.900 0.028 0.000 0.997 121 G CA 0.381 45.495 45.100 0.024 0.000 0.623 121 G HN 0.042 nan 8.290 nan 0.000 0.514 122 K N -0.076 120.346 120.400 0.037 0.000 2.442 122 K HA 0.098 4.418 4.320 -0.000 0.000 0.199 122 K C 1.441 178.077 176.600 0.059 0.000 1.044 122 K CA 0.555 56.869 56.287 0.044 0.000 0.941 122 K CB -0.349 32.181 32.500 0.050 0.000 0.759 122 K HN 0.598 nan 8.250 nan 0.000 0.472 123 L N 0.777 122.037 121.223 0.060 0.000 2.464 123 L HA 0.288 4.628 4.340 -0.000 0.000 0.264 123 L C -0.492 176.402 176.870 0.040 0.000 1.199 123 L CA -0.131 54.751 54.840 0.071 0.000 0.818 123 L CB 0.371 42.479 42.059 0.081 0.000 1.102 123 L HN 0.021 nan 8.230 nan 0.000 0.473 124 L N 4.106 125.353 121.223 0.040 0.000 2.705 124 L HA 0.348 4.688 4.340 -0.000 0.000 0.260 124 L C -1.914 174.958 176.870 0.004 0.000 0.921 124 L CA -0.360 54.485 54.840 0.010 0.000 0.948 124 L CB 1.646 43.727 42.059 0.036 0.000 1.427 124 L HN 0.377 nan 8.230 nan 0.000 0.432 125 L N 6.551 127.730 121.223 -0.072 0.000 2.407 125 L HA 0.421 4.761 4.340 -0.000 0.000 0.261 125 L C 0.514 177.338 176.870 -0.077 0.000 1.108 125 L CA -0.433 54.360 54.840 -0.078 0.000 0.995 125 L CB 0.406 42.332 42.059 -0.221 0.000 1.349 125 L HN 0.531 nan 8.230 nan 0.000 0.423 126 V N -0.071 119.820 119.914 -0.038 0.000 3.264 126 V HA 0.549 4.669 4.120 -0.000 0.000 0.304 126 V C 0.765 176.729 176.094 -0.216 0.000 1.086 126 V CA -0.008 62.215 62.300 -0.128 0.000 1.090 126 V CB 2.147 33.928 31.823 -0.070 0.000 1.112 126 V HN 0.666 nan 8.190 nan 0.000 0.472 127 E N 1.280 121.294 120.200 -0.309 0.000 2.662 127 E HA 0.283 4.633 4.350 -0.000 0.000 0.205 127 E C 1.352 177.808 176.600 -0.239 0.000 1.003 127 E CA 0.503 56.753 56.400 -0.249 0.000 1.685 127 E CB -0.497 29.105 29.700 -0.164 0.000 2.386 127 E HN 1.145 nan 8.360 nan 0.000 1.092 128 A N 1.525 124.268 122.820 -0.130 0.000 2.102 128 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 128 A C -0.265 177.507 177.584 0.313 0.000 1.575 128 A CA 0.089 52.177 52.037 0.084 0.000 1.666 128 A CB -1.837 17.217 19.000 0.089 0.000 0.723 128 A HN 0.191 nan 8.150 nan 0.000 0.642 129 F N 0.507 120.547 119.950 0.149 0.000 2.626 129 F HA 0.199 4.726 4.527 0.000 0.000 0.368 129 F C 1.717 177.470 175.800 -0.078 0.000 1.227 129 F CA -0.243 57.635 58.000 -0.204 0.000 1.302 129 F CB -1.103 37.731 39.000 -0.277 0.000 1.733 129 F HN 0.448 nan 8.300 nan 0.000 0.672 130 A N 1.963 124.958 122.820 0.291 0.000 1.849 130 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 130 A C 2.132 179.809 177.584 0.154 0.000 1.202 130 A CA 1.224 53.410 52.037 0.248 0.000 0.629 130 A CB -1.364 17.843 19.000 0.346 0.000 0.834 130 A HN 0.587 nan 8.150 nan 0.000 0.447 131 G N 0.074 108.967 108.800 0.155 0.000 2.317 131 G HA2 0.253 4.213 3.960 -0.000 0.000 0.286 131 G HA3 0.253 4.213 3.960 -0.000 0.000 0.286 131 G C 0.567 175.486 174.900 0.031 0.000 0.839 131 G CA 0.533 45.692 45.100 0.098 0.000 1.389 131 G HN 0.646 nan 8.290 nan 0.000 0.344 132 V N 3.934 123.870 119.914 0.037 0.000 2.747 132 V HA -0.053 4.067 4.120 -0.000 0.000 0.147 132 V C 1.311 177.395 176.094 -0.016 0.000 0.734 132 V CA 0.316 62.621 62.300 0.008 0.000 1.291 132 V CB -0.357 31.477 31.823 0.019 0.000 0.874 132 V HN 0.751 nan 8.190 nan 0.000 0.384 133 N N 1.189 119.881 118.700 -0.014 0.000 1.801 133 N HA -0.038 4.702 4.740 -0.000 0.000 0.315 133 N C 0.326 175.817 175.510 -0.032 0.000 1.326 133 N CA 1.047 54.082 53.050 -0.025 0.000 0.840 133 N CB -0.442 38.038 38.487 -0.012 0.000 1.126 133 N HN 0.881 nan 8.380 nan 0.000 0.499 134 G N 1.783 110.544 108.800 -0.064 0.000 2.451 134 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.287 134 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.287 134 G C 0.325 175.195 174.900 -0.050 0.000 0.617 134 G CA 0.119 45.169 45.100 -0.083 0.000 2.108 134 G HN 0.421 nan 8.290 nan 0.000 0.531 135 K N 1.706 122.100 120.400 -0.010 0.000 2.367 135 K HA 0.387 4.707 4.320 -0.000 0.000 0.263 135 K C 1.474 178.103 176.600 0.047 0.000 1.000 135 K CA -0.292 56.002 56.287 0.011 0.000 0.891 135 K CB 0.944 33.457 32.500 0.022 0.000 1.117 135 K HN 0.105 nan 8.250 nan 0.000 0.443 136 T N 3.329 117.906 114.554 0.038 0.000 2.602 136 T HA -0.290 4.060 4.350 -0.000 0.000 0.264 136 T C 1.323 176.108 174.700 0.141 0.000 1.085 136 T CA 2.203 64.355 62.100 0.087 0.000 1.164 136 T CB -0.134 68.763 68.868 0.048 0.000 0.860 136 T HN 0.683 nan 8.240 nan 0.000 0.442 137 K N 0.792 121.252 120.400 0.099 0.000 2.071 137 K HA -0.226 4.094 4.320 -0.000 0.000 0.217 137 K C 2.149 178.823 176.600 0.123 0.000 1.054 137 K CA 2.389 58.736 56.287 0.099 0.000 0.937 137 K CB -0.558 31.985 32.500 0.071 0.000 0.719 137 K HN 0.683 nan 8.250 nan 0.000 0.454 138 E N 0.171 120.446 120.200 0.126 0.000 1.997 138 E HA -0.211 4.139 4.350 -0.000 0.000 0.201 138 E C 1.901 178.630 176.600 0.215 0.000 1.011 138 E CA 1.393 57.883 56.400 0.150 0.000 0.847 138 E CB -0.471 29.304 29.700 0.125 0.000 0.787 138 E HN 0.240 nan 8.360 nan 0.000 0.472 139 F N 1.930 121.939 119.950 0.099 0.000 2.135 139 F HA -0.301 4.226 4.527 -0.000 0.000 0.300 139 F C 2.058 178.027 175.800 0.282 0.000 1.074 139 F CA 1.158 59.245 58.000 0.145 0.000 1.262 139 F CB -0.242 38.751 39.000 -0.013 0.000 1.013 139 F HN 0.040 nan 8.300 nan 0.000 0.489 140 L N 0.869 122.188 121.223 0.160 0.000 1.951 140 L HA -0.253 4.087 4.340 -0.000 0.000 0.222 140 L C 2.653 179.556 176.870 0.055 0.000 1.078 140 L CA 2.566 57.477 54.840 0.119 0.000 0.778 140 L CB -1.954 40.207 42.059 0.170 0.000 0.893 140 L HN 0.307 nan 8.230 nan 0.000 0.436 141 A N -1.868 121.002 122.820 0.083 0.000 2.019 141 A HA -0.282 4.038 4.320 -0.000 0.000 0.219 141 A C 2.095 179.699 177.584 0.033 0.000 1.164 141 A CA 1.393 53.461 52.037 0.053 0.000 0.644 141 A CB -1.191 17.845 19.000 0.059 0.000 0.805 141 A HN 0.732 nan 8.150 nan 0.000 0.449 142 W N 0.741 121.967 121.300 -0.123 0.000 2.358 142 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 142 W C 2.281 178.690 176.519 -0.185 0.000 1.208 142 W CA 2.104 59.376 57.345 -0.123 0.000 1.274 142 W CB -0.096 29.320 29.460 -0.075 0.000 1.138 142 W HN 0.330 nan 8.180 nan 0.000 0.515 143 A N 0.593 123.382 122.820 -0.053 0.000 1.933 143 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 143 A C 2.023 179.468 177.584 -0.232 0.000 1.175 143 A CA 1.941 53.888 52.037 -0.151 0.000 0.628 143 A CB -0.984 18.024 19.000 0.013 0.000 0.814 143 A HN 0.417 nan 8.150 nan 0.000 0.444 144 K N -0.041 120.267 120.400 -0.154 0.000 1.987 144 K HA -0.182 4.138 4.320 -0.000 0.000 0.216 144 K C 0.851 177.318 176.600 -0.222 0.000 1.051 144 K CA 1.682 57.881 56.287 -0.145 0.000 0.942 144 K CB -0.200 32.248 32.500 -0.086 0.000 0.722 144 K HN 0.298 nan 8.250 nan 0.000 0.444 145 E N -0.319 119.718 120.200 -0.272 0.000 2.357 145 E HA -0.042 4.308 4.350 -0.000 0.000 0.194 145 E C 0.302 176.614 176.600 -0.480 0.000 1.177 145 E CA 0.424 56.639 56.400 -0.308 0.000 0.998 145 E CB 0.650 30.195 29.700 -0.259 0.000 1.106 145 E HN 0.445 nan 8.360 nan 0.000 0.470 146 A N -1.103 121.397 122.820 -0.533 0.000 2.377 146 A HA 0.466 4.786 4.320 -0.000 0.000 0.209 146 A C 1.329 178.709 177.584 -0.341 0.000 1.359 146 A CA 0.437 52.096 52.037 -0.630 0.000 1.026 146 A CB 0.655 18.916 19.000 -1.232 0.000 1.224 146 A HN 0.209 nan 8.150 nan 0.000 0.528 147 G N -0.327 108.324 108.800 -0.248 0.000 2.145 147 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.176 147 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.176 147 G C -0.227 174.607 174.900 -0.111 0.000 1.013 147 G CA 0.060 45.068 45.100 -0.154 0.000 0.689 147 G HN 0.624 nan 8.290 nan 0.000 0.506 148 L N 1.809 122.964 121.223 -0.113 0.000 2.488 148 L HA 0.291 4.631 4.340 -0.000 0.000 0.250 148 L C 1.277 178.026 176.870 -0.203 0.000 1.280 148 L CA -0.530 54.268 54.840 -0.069 0.000 0.929 148 L CB 0.637 42.797 42.059 0.167 0.000 1.200 148 L HN 0.312 nan 8.230 nan 0.000 0.495 149 D N 1.150 121.378 120.400 -0.286 0.000 2.104 149 D HA -0.155 4.485 4.640 -0.000 0.000 0.194 149 D C 1.213 177.110 176.300 -0.671 0.000 0.994 149 D CA 1.446 55.245 54.000 -0.335 0.000 0.830 149 D CB 0.436 41.081 40.800 -0.259 0.000 0.959 149 D HN 0.612 nan 8.370 nan 0.000 0.452 150 G N -0.478 107.674 108.800 -1.079 0.000 2.161 150 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.140 150 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.140 150 G C 0.552 174.870 174.900 -0.971 0.000 1.040 150 G CA 0.208 44.076 45.100 -2.054 0.000 0.735 150 G HN 0.282 nan 8.290 nan 0.000 0.496 151 S N 0.185 115.568 115.700 -0.528 0.000 2.572 151 S HA 0.341 4.811 4.470 -0.000 0.000 0.228 151 S C 0.337 174.848 174.600 -0.148 0.000 0.963 151 S CA 0.130 58.174 58.200 -0.260 0.000 0.939 151 S CB 0.401 63.491 63.200 -0.183 0.000 0.804 151 S HN 0.593 nan 8.310 nan 0.000 0.480 152 E N 1.713 121.831 120.200 -0.138 0.000 2.287 152 E HA 0.213 4.563 4.350 -0.000 0.000 0.274 152 E C -0.881 175.821 176.600 0.169 0.000 0.896 152 E CA -0.442 55.966 56.400 0.013 0.000 0.788 152 E CB 1.893 31.601 29.700 0.013 0.000 1.244 152 E HN 0.278 nan 8.360 nan 0.000 0.408 153 S N 0.917 116.729 115.700 0.187 0.000 2.558 153 S HA 0.197 4.667 4.470 -0.000 0.000 0.288 153 S C 0.165 174.920 174.600 0.258 0.000 1.318 153 S CA -0.503 57.852 58.200 0.259 0.000 1.056 153 S CB 0.559 63.847 63.200 0.147 0.000 0.853 153 S HN 0.249 nan 8.310 nan 0.000 0.505 154 V N 4.115 124.213 119.914 0.306 0.000 2.443 154 V HA 0.349 4.469 4.120 -0.000 0.000 0.293 154 V C -0.388 175.798 176.094 0.153 0.000 1.021 154 V CA -0.871 61.585 62.300 0.260 0.000 0.848 154 V CB 1.316 33.384 31.823 0.407 0.000 0.998 154 V HN 0.920 nan 8.190 nan 0.000 0.424 155 L N 6.598 127.890 121.223 0.116 0.000 2.342 155 L HA 0.484 4.824 4.340 -0.000 0.000 0.285 155 L C -0.579 176.345 176.870 0.091 0.000 1.095 155 L CA 0.123 55.005 54.840 0.071 0.000 0.843 155 L CB 0.711 42.801 42.059 0.052 0.000 1.201 155 L HN 0.617 nan 8.230 nan 0.000 0.445 156 L N 6.867 128.124 121.223 0.057 0.000 2.262 156 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 156 L C -0.593 176.293 176.870 0.026 0.000 1.035 156 L CA -0.027 54.853 54.840 0.067 0.000 0.820 156 L CB 1.240 43.304 42.059 0.008 0.000 1.204 156 L HN 0.400 nan 8.230 nan 0.000 0.424 157 V N 4.414 124.377 119.914 0.081 0.000 2.644 157 V HA 0.808 4.928 4.120 -0.000 0.000 0.295 157 V C 0.269 176.404 176.094 0.069 0.000 1.053 157 V CA -0.157 62.182 62.300 0.065 0.000 0.987 157 V CB 1.612 33.499 31.823 0.107 0.000 1.006 157 V HN 0.910 nan 8.190 nan 0.000 0.472 158 T N 1.898 116.463 114.554 0.018 0.000 3.094 158 T HA 0.362 4.712 4.350 -0.000 0.000 0.373 158 T C 0.611 175.286 174.700 -0.041 0.000 1.806 158 T CA 0.144 62.241 62.100 -0.006 0.000 1.107 158 T CB 0.900 69.679 68.868 -0.147 0.000 1.632 158 T HN 0.844 nan 8.240 nan 0.000 0.488 159 G N 1.806 110.594 108.800 -0.021 0.000 2.539 159 G HA2 0.122 4.082 3.960 -0.000 0.000 0.215 159 G HA3 0.122 4.082 3.960 -0.000 0.000 0.215 159 G C 0.595 175.452 174.900 -0.070 0.000 1.141 159 G CA -0.032 45.050 45.100 -0.029 0.000 0.806 159 G HN 0.867 nan 8.290 nan 0.000 0.533 160 N N 1.152 119.786 118.700 -0.111 0.000 2.402 160 N HA 0.063 4.803 4.740 -0.000 0.000 0.259 160 N C 0.198 175.591 175.510 -0.195 0.000 1.167 160 N CA -0.095 52.866 53.050 -0.149 0.000 0.949 160 N CB 0.271 38.643 38.487 -0.192 0.000 1.212 160 N HN 0.225 nan 8.380 nan 0.000 0.493 161 E N 3.045 123.158 120.200 -0.146 0.000 2.357 161 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 161 E C 0.571 177.072 176.600 -0.165 0.000 1.177 161 E CA -0.032 56.278 56.400 -0.150 0.000 0.998 161 E CB 0.271 29.907 29.700 -0.107 0.000 1.106 161 E HN 0.610 nan 8.360 nan 0.000 0.470 162 L N -1.065 120.037 121.223 -0.201 0.000 2.624 162 L HA 0.010 4.350 4.340 -0.000 0.000 0.222 162 L C 1.768 178.471 176.870 -0.278 0.000 1.046 162 L CA 0.525 55.249 54.840 -0.192 0.000 0.872 162 L CB 0.541 42.509 42.059 -0.152 0.000 1.190 162 L HN -0.040 nan 8.230 nan 0.000 0.487 163 V N -0.239 119.434 119.914 -0.401 0.000 2.515 163 V HA -0.187 3.933 4.120 -0.000 0.000 0.250 163 V C 2.654 178.400 176.094 -0.580 0.000 1.058 163 V CA 1.449 63.380 62.300 -0.616 0.000 1.064 163 V CB -0.732 30.468 31.823 -1.039 0.000 0.675 163 V HN 0.335 nan 8.190 nan 0.000 0.461 164 R N 0.722 120.965 120.500 -0.428 0.000 2.096 164 R HA -0.088 4.252 4.340 -0.000 0.000 0.229 164 R C 2.518 178.623 176.300 -0.325 0.000 1.134 164 R CA 1.693 57.582 56.100 -0.353 0.000 0.917 164 R CB -0.625 29.529 30.300 -0.242 0.000 0.832 164 R HN 0.297 nan 8.270 nan 0.000 0.430 165 R N -0.116 120.240 120.500 -0.241 0.000 2.178 165 R HA -0.246 4.094 4.340 -0.000 0.000 0.257 165 R C 2.081 178.264 176.300 -0.196 0.000 1.163 165 R CA 1.750 57.739 56.100 -0.186 0.000 0.981 165 R CB -0.736 29.480 30.300 -0.139 0.000 0.878 165 R HN 0.377 nan 8.270 nan 0.000 0.454 166 A N 0.871 123.544 122.820 -0.245 0.000 1.845 166 A HA -0.076 4.244 4.320 -0.000 0.000 0.215 166 A C 2.410 179.830 177.584 -0.273 0.000 1.195 166 A CA 1.803 53.725 52.037 -0.191 0.000 0.616 166 A CB -0.694 18.221 19.000 -0.142 0.000 0.832 166 A HN 0.406 nan 8.150 nan 0.000 0.443 167 A N -0.883 121.558 122.820 -0.633 0.000 1.898 167 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 167 A C 2.002 179.357 177.584 -0.381 0.000 1.181 167 A CA 1.340 52.957 52.037 -0.700 0.000 0.620 167 A CB -0.527 17.804 19.000 -1.115 0.000 0.819 167 A HN 0.537 nan 8.150 nan 0.000 0.442 168 R N -0.507 119.805 120.500 -0.313 0.000 2.487 168 R HA -0.277 4.063 4.340 -0.000 0.000 0.192 168 R C 1.551 177.746 176.300 -0.175 0.000 0.995 168 R CA 1.886 57.860 56.100 -0.210 0.000 0.645 168 R CB -0.878 29.325 30.300 -0.162 0.000 0.840 168 R HN 0.610 nan 8.270 nan 0.000 0.351 169 N N 1.294 119.914 118.700 -0.132 0.000 2.786 169 N HA -0.143 4.597 4.740 -0.000 0.000 0.201 169 N C -0.772 174.672 175.510 -0.109 0.000 1.405 169 N CA 0.365 53.358 53.050 -0.096 0.000 0.959 169 N CB -0.164 38.285 38.487 -0.063 0.000 1.092 169 N HN 0.009 nan 8.380 nan 0.000 0.449 170 L N 1.123 122.235 121.223 -0.185 0.000 2.255 170 L HA 0.327 4.667 4.340 -0.000 0.000 0.289 170 L C -1.387 175.325 176.870 -0.264 0.000 1.046 170 L CA -1.930 52.745 54.840 -0.276 0.000 0.816 170 L CB 1.583 43.341 42.059 -0.503 0.000 1.197 170 L HN -0.101 nan 8.230 nan 0.000 0.427 171 P HA -0.253 nan 4.420 nan 0.000 0.216 171 P C 0.856 178.181 177.300 0.042 0.000 1.167 171 P CA 1.804 64.909 63.100 0.009 0.000 0.933 171 P CB -0.178 31.598 31.700 0.127 0.000 0.793 172 W N -1.304 120.030 121.300 0.056 0.000 3.391 172 W HA 0.294 4.954 4.660 -0.000 0.000 0.275 172 W C -0.888 175.676 176.519 0.075 0.000 1.318 172 W CA 0.000 57.381 57.345 0.060 0.000 1.665 172 W CB -1.108 28.391 29.460 0.065 0.000 1.078 172 W HN -0.244 nan 8.180 nan 0.000 0.732 173 V N 1.474 121.267 119.914 -0.201 0.000 2.823 173 V HA 0.418 4.538 4.120 -0.000 0.000 0.312 173 V C -0.275 175.751 176.094 -0.113 0.000 1.072 173 V CA -0.956 61.224 62.300 -0.200 0.000 0.937 173 V CB 2.129 33.691 31.823 -0.435 0.000 1.013 173 V HN -0.212 nan 8.190 nan 0.000 0.430 174 V N 1.939 121.812 119.914 -0.069 0.000 2.315 174 V HA 0.211 4.331 4.120 -0.000 0.000 0.265 174 V C 0.468 176.516 176.094 -0.077 0.000 1.019 174 V CA -0.300 61.967 62.300 -0.055 0.000 0.824 174 V CB 1.176 32.993 31.823 -0.011 0.000 1.072 174 V HN 0.981 nan 8.190 nan 0.000 0.448 175 T N 5.735 120.211 114.554 -0.130 0.000 2.933 175 T HA 0.334 4.684 4.350 -0.000 0.000 0.263 175 T C -0.486 174.145 174.700 -0.114 0.000 0.925 175 T CA 0.249 62.252 62.100 -0.162 0.000 1.156 175 T CB -0.553 68.179 68.868 -0.227 0.000 0.916 175 T HN 0.387 nan 8.240 nan 0.000 0.601 176 L N 5.209 126.383 121.223 -0.082 0.000 2.330 176 L HA 0.887 5.227 4.340 -0.000 0.000 0.271 176 L C 0.175 177.013 176.870 -0.053 0.000 1.013 176 L CA -0.586 54.220 54.840 -0.057 0.000 0.816 176 L CB 1.406 43.449 42.059 -0.028 0.000 1.287 176 L HN 0.594 nan 8.230 nan 0.000 0.435 177 A N 4.666 127.459 122.820 -0.045 0.000 2.267 177 A HA 0.554 4.874 4.320 -0.000 0.000 0.271 177 A C -1.957 175.621 177.584 -0.011 0.000 1.131 177 A CA -0.347 51.668 52.037 -0.036 0.000 0.818 177 A CB -0.556 18.423 19.000 -0.035 0.000 1.118 177 A HN 0.769 nan 8.150 nan 0.000 0.501 178 P HA 0.003 nan 4.420 nan 0.000 0.222 178 P C 0.561 177.870 177.300 0.014 0.000 1.157 178 P CA 1.010 64.126 63.100 0.026 0.000 0.816 178 P CB 0.212 31.940 31.700 0.046 0.000 0.813 179 E N 0.418 120.621 120.200 0.005 0.000 2.208 179 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 179 E C 2.012 178.608 176.600 -0.006 0.000 0.988 179 E CA 1.082 57.482 56.400 0.001 0.000 0.828 179 E CB -1.192 28.507 29.700 -0.001 0.000 0.763 179 E HN 0.262 nan 8.360 nan 0.000 0.478 180 G N 0.236 109.029 108.800 -0.011 0.000 3.327 180 G HA2 0.088 4.048 3.960 -0.000 0.000 0.240 180 G HA3 0.088 4.048 3.960 -0.000 0.000 0.240 180 G C 0.143 175.034 174.900 -0.016 0.000 1.222 180 G CA -0.399 44.694 45.100 -0.013 0.000 0.871 180 G HN 0.056 nan 8.290 nan 0.000 0.525 181 L N 1.551 122.754 121.223 -0.033 0.000 2.467 181 L HA 0.416 4.756 4.340 -0.000 0.000 0.270 181 L C -0.148 176.697 176.870 -0.041 0.000 1.205 181 L CA -0.051 54.750 54.840 -0.064 0.000 0.828 181 L CB 0.720 42.685 42.059 -0.156 0.000 1.101 181 L HN 0.511 nan 8.230 nan 0.000 0.479 182 N N 0.358 119.041 118.700 -0.028 0.000 2.827 182 N HA 0.196 4.936 4.740 -0.000 0.000 0.248 182 N C 0.245 175.783 175.510 0.047 0.000 1.074 182 N CA -0.343 52.722 53.050 0.026 0.000 1.042 182 N CB 0.549 39.076 38.487 0.066 0.000 1.684 182 N HN 0.307 nan 8.380 nan 0.000 0.542 183 V N -1.145 118.803 119.914 0.057 0.000 2.428 183 V HA -0.331 3.789 4.120 -0.000 0.000 0.255 183 V C 1.839 177.996 176.094 0.106 0.000 1.080 183 V CA 1.706 64.045 62.300 0.066 0.000 1.083 183 V CB -1.252 30.618 31.823 0.078 0.000 0.665 183 V HN 0.748 nan 8.190 nan 0.000 0.461 184 Y N 2.501 122.809 120.300 0.012 0.000 2.062 184 Y HA -0.169 4.381 4.550 0.000 0.000 0.272 184 Y C 2.517 178.423 175.900 0.009 0.000 1.117 184 Y CA 2.260 60.365 58.100 0.008 0.000 1.095 184 Y CB -0.811 37.641 38.460 -0.013 0.000 0.985 184 Y HN 0.262 nan 8.280 nan 0.000 0.479 185 D N 0.271 120.704 120.400 0.056 0.000 2.228 185 D HA -0.206 4.434 4.640 -0.000 0.000 0.203 185 D C 2.278 178.544 176.300 -0.058 0.000 0.988 185 D CA 1.340 55.311 54.000 -0.048 0.000 0.864 185 D CB -0.092 40.741 40.800 0.055 0.000 0.928 185 D HN 0.345 nan 8.370 nan 0.000 0.469 186 I N 0.816 121.370 120.570 -0.027 0.000 2.113 186 I HA -0.200 3.970 4.170 -0.000 0.000 0.238 186 I C 2.611 178.712 176.117 -0.028 0.000 1.070 186 I CA 0.792 62.083 61.300 -0.015 0.000 1.332 186 I CB -1.040 36.953 38.000 -0.011 0.000 1.044 186 I HN -0.080 nan 8.210 nan 0.000 0.402 187 V N 0.872 120.755 119.914 -0.051 0.000 2.453 187 V HA -0.197 3.923 4.120 -0.000 0.000 0.247 187 V C 2.680 178.699 176.094 -0.126 0.000 1.048 187 V CA 1.490 63.754 62.300 -0.061 0.000 1.049 187 V CB -0.857 30.942 31.823 -0.039 0.000 0.672 187 V HN 0.401 nan 8.190 nan 0.000 0.457 188 R N 0.996 121.335 120.500 -0.268 0.000 2.139 188 R HA -0.147 4.193 4.340 -0.000 0.000 0.243 188 R C 1.096 177.312 176.300 -0.141 0.000 1.145 188 R CA 1.729 57.626 56.100 -0.338 0.000 0.976 188 R CB -0.242 29.706 30.300 -0.587 0.000 0.866 188 R HN 0.684 nan 8.270 nan 0.000 0.449 189 T N -2.802 111.705 114.554 -0.078 0.000 2.929 189 T HA 0.239 4.589 4.350 -0.000 0.000 0.284 189 T C 0.573 175.285 174.700 0.021 0.000 1.014 189 T CA -0.937 61.160 62.100 -0.004 0.000 1.051 189 T CB 2.055 70.938 68.868 0.026 0.000 1.028 189 T HN 0.158 nan 8.240 nan 0.000 0.485 190 E N 0.785 121.015 120.200 0.049 0.000 2.014 190 E HA 0.048 4.398 4.350 -0.000 0.000 0.190 190 E C 0.879 177.519 176.600 0.066 0.000 0.980 190 E CA 0.547 56.977 56.400 0.051 0.000 0.807 190 E CB 0.167 29.900 29.700 0.055 0.000 0.770 190 E HN 0.463 nan 8.360 nan 0.000 0.451 191 R N 0.824 121.381 120.500 0.095 0.000 2.486 191 R HA 0.440 4.780 4.340 -0.000 0.000 0.286 191 R C -0.952 175.422 176.300 0.124 0.000 0.999 191 R CA -0.345 55.820 56.100 0.109 0.000 0.993 191 R CB 0.994 31.372 30.300 0.130 0.000 1.084 191 R HN 0.074 nan 8.270 nan 0.000 0.487 192 L N 4.114 125.410 121.223 0.121 0.000 2.349 192 L HA 0.552 4.892 4.340 -0.000 0.000 0.278 192 L C -1.533 175.431 176.870 0.157 0.000 0.996 192 L CA -0.818 54.101 54.840 0.131 0.000 0.825 192 L CB 1.738 43.869 42.059 0.120 0.000 1.243 192 L HN 0.380 nan 8.230 nan 0.000 0.412 193 V N 5.998 126.023 119.914 0.186 0.000 2.709 193 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 193 V C -0.286 175.948 176.094 0.233 0.000 1.062 193 V CA -0.509 61.922 62.300 0.217 0.000 0.901 193 V CB 1.939 33.937 31.823 0.292 0.000 1.003 193 V HN 0.895 nan 8.190 nan 0.000 0.425 194 M N 0.961 120.704 119.600 0.239 0.000 2.471 194 M HA 0.639 5.119 4.480 -0.000 0.000 0.284 194 M C -1.302 175.159 176.300 0.269 0.000 1.203 194 M CA -0.733 54.728 55.300 0.267 0.000 0.915 194 M CB 2.013 34.788 32.600 0.292 0.000 1.734 194 M HN 0.381 nan 8.290 nan 0.000 0.485 195 D N 2.022 122.600 120.400 0.298 0.000 2.474 195 D HA 0.069 4.709 4.640 -0.000 0.000 0.232 195 D C 1.136 177.582 176.300 0.242 0.000 1.177 195 D CA 0.317 54.482 54.000 0.275 0.000 0.876 195 D CB 1.084 42.037 40.800 0.255 0.000 1.208 195 D HN 0.720 nan 8.370 nan 0.000 0.464 196 L N 1.218 122.547 121.223 0.177 0.000 2.012 196 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 196 L C 2.093 179.126 176.870 0.272 0.000 1.073 196 L CA 1.220 56.175 54.840 0.192 0.000 0.748 196 L CB -0.545 41.589 42.059 0.124 0.000 0.891 196 L HN 0.481 nan 8.230 nan 0.000 0.431 197 D N 0.793 121.319 120.400 0.210 0.000 2.123 197 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 197 D C 2.121 178.539 176.300 0.196 0.000 0.976 197 D CA 1.279 55.388 54.000 0.182 0.000 0.831 197 D CB -0.205 40.673 40.800 0.129 0.000 0.974 197 D HN 0.264 nan 8.370 nan 0.000 0.469 198 A N 0.549 123.494 122.820 0.209 0.000 1.986 198 A HA -0.178 4.142 4.320 -0.000 0.000 0.220 198 A C 1.911 179.663 177.584 0.280 0.000 1.171 198 A CA 1.318 53.478 52.037 0.204 0.000 0.640 198 A CB -1.503 17.617 19.000 0.200 0.000 0.811 198 A HN 0.478 nan 8.150 nan 0.000 0.451 199 W N 0.208 121.606 121.300 0.164 0.000 3.077 199 W HA 0.118 4.778 4.660 -0.000 0.000 0.245 199 W C 1.721 178.297 176.519 0.095 0.000 1.316 199 W CA 0.937 58.398 57.345 0.194 0.000 1.537 199 W CB 0.222 29.776 29.460 0.155 0.000 1.131 199 W HN 0.517 nan 8.180 nan 0.000 0.695 200 E N -0.995 119.270 120.200 0.109 0.000 2.340 200 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 200 E C 2.007 178.568 176.600 -0.064 0.000 0.961 200 E CA 0.395 56.775 56.400 -0.033 0.000 0.905 200 E CB -0.007 29.737 29.700 0.073 0.000 0.884 200 E HN 0.071 nan 8.360 nan 0.000 0.491 201 V N 1.119 121.047 119.914 0.024 0.000 2.453 201 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 201 V C 1.892 178.017 176.094 0.052 0.000 1.048 201 V CA 1.551 63.871 62.300 0.033 0.000 1.049 201 V CB -0.524 31.335 31.823 0.060 0.000 0.672 201 V HN 0.396 nan 8.190 nan 0.000 0.457 202 F N 1.138 120.994 119.950 -0.157 0.000 2.039 202 F HA -0.113 4.414 4.527 0.000 0.000 0.294 202 F C 2.429 178.047 175.800 -0.303 0.000 1.130 202 F CA 2.040 59.910 58.000 -0.216 0.000 1.189 202 F CB -1.356 37.482 39.000 -0.269 0.000 0.983 202 F HN 0.171 nan 8.300 nan 0.000 0.471 203 Q N 0.696 120.002 119.800 -0.823 0.000 2.142 203 Q HA -0.314 4.026 4.340 -0.000 0.000 0.213 203 Q C 2.169 177.942 176.000 -0.378 0.000 1.004 203 Q CA 2.074 57.340 55.803 -0.896 0.000 0.883 203 Q CB -1.022 27.199 28.738 -0.861 0.000 0.939 203 Q HN 0.560 nan 8.270 nan 0.000 0.413 204 N N 0.623 119.197 118.700 -0.209 0.000 2.142 204 N HA -0.152 4.588 4.740 -0.000 0.000 0.186 204 N C 1.781 177.262 175.510 -0.047 0.000 1.023 204 N CA 0.874 53.862 53.050 -0.102 0.000 0.852 204 N CB -0.138 38.312 38.487 -0.061 0.000 0.998 204 N HN 0.219 nan 8.380 nan 0.000 0.424 205 R N 1.183 121.686 120.500 0.005 0.000 2.185 205 R HA -0.122 4.218 4.340 -0.000 0.000 0.247 205 R C 1.625 177.947 176.300 0.038 0.000 1.159 205 R CA 1.415 57.540 56.100 0.041 0.000 0.988 205 R CB -0.248 30.108 30.300 0.092 0.000 0.871 205 R HN 0.444 nan 8.270 nan 0.000 0.458 206 I N -3.286 117.303 120.570 0.033 0.000 3.816 206 I HA 0.392 4.562 4.170 -0.000 0.000 0.334 206 I C 0.342 176.438 176.117 -0.035 0.000 1.551 206 I CA -0.440 60.873 61.300 0.020 0.000 1.153 206 I CB 0.847 38.898 38.000 0.084 0.000 1.197 206 I HN -0.041 nan 8.210 nan 0.000 0.439 207 G N 1.356 110.127 108.800 -0.048 0.000 3.213 207 G HA2 0.583 4.543 3.960 -0.000 0.000 0.263 207 G HA3 0.583 4.543 3.960 -0.000 0.000 0.263 207 G C 0.116 174.996 174.900 -0.035 0.000 0.829 207 G CA 0.288 45.355 45.100 -0.055 0.000 1.983 207 G HN 0.681 nan 8.290 nan 0.000 0.616 208 G N 0.000 108.783 108.800 -0.028 0.000 5.446 208 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 208 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 208 G CA 0.000 nan 45.100 nan 0.000 0.502 208 G HN 0.000 nan 8.290 nan 0.000 0.925