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 2ixl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MTENFFGKTL AARPVEAIPG MLEFDIPVHG DNRGWFKENF QKEKMLPLGF DATA SEQUENCE PESFFAEGKL QNNVSFSRKN VLRGLHAEPW DKYISVADGG KVLGTWVDLR DATA SEQUENCE EGETFGNTYQ TVIDASKSIF VPRGVANGFQ VLSDFVAYSY LVNDYWALEL DATA SEQUENCE KPKYAFVNYA DPSLDIKWEN LEEAEVSEAD ENHPFLKDVK PLRKEDL 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 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.612 32.600 0.021 0.000 1.302 2 T N 1.897 116.469 114.554 0.031 0.000 2.867 2 T HA 0.201 4.551 4.350 -0.000 0.000 0.297 2 T C -0.306 174.421 174.700 0.045 0.000 0.989 2 T CA 0.226 62.349 62.100 0.039 0.000 1.159 2 T CB -0.053 68.835 68.868 0.033 0.000 0.928 2 T HN 0.479 nan 8.240 nan 0.000 0.538 3 E N 2.188 122.426 120.200 0.062 0.000 2.250 3 E HA 0.273 4.623 4.350 -0.000 0.000 0.269 3 E C 0.299 176.944 176.600 0.075 0.000 1.018 3 E CA -0.848 55.595 56.400 0.072 0.000 0.873 3 E CB 0.688 30.447 29.700 0.098 0.000 1.134 3 E HN 0.485 nan 8.360 nan 0.000 0.403 4 N N 1.238 119.979 118.700 0.068 0.000 2.351 4 N HA 0.099 4.839 4.740 -0.000 0.000 0.254 4 N C -0.373 175.154 175.510 0.028 0.000 1.241 4 N CA 0.052 53.126 53.050 0.041 0.000 0.883 4 N CB 0.459 38.961 38.487 0.026 0.000 1.202 4 N HN 0.399 nan 8.380 nan 0.000 0.512 5 F N 0.326 120.187 119.950 -0.148 0.000 2.387 5 F HA 0.399 4.926 4.527 -0.000 0.000 0.278 5 F C 0.223 175.783 175.800 -0.399 0.000 1.010 5 F CA 0.040 57.832 58.000 -0.347 0.000 1.236 5 F CB 0.147 38.824 39.000 -0.539 0.000 1.137 5 F HN -0.244 nan 8.300 nan 0.000 0.604 6 F N 0.809 120.779 119.950 0.034 0.000 2.389 6 F HA 0.427 4.954 4.527 0.000 0.000 0.337 6 F C 1.396 177.139 175.800 -0.096 0.000 1.112 6 F CA 0.310 58.266 58.000 -0.074 0.000 1.192 6 F CB 0.828 39.881 39.000 0.088 0.000 1.185 6 F HN 0.306 nan 8.300 nan 0.000 0.552 7 G N 1.583 110.424 108.800 0.067 0.000 2.153 7 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 7 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 7 G C 0.110 175.008 174.900 -0.004 0.000 0.994 7 G CA -0.274 44.849 45.100 0.039 0.000 0.698 7 G HN 0.577 nan 8.290 nan 0.000 0.521 8 K N 0.548 120.909 120.400 -0.065 0.000 2.380 8 K HA 0.382 4.702 4.320 -0.000 0.000 0.267 8 K C 0.734 177.315 176.600 -0.032 0.000 0.990 8 K CA 0.423 56.680 56.287 -0.051 0.000 0.946 8 K CB 0.373 32.821 32.500 -0.087 0.000 0.937 8 K HN 0.127 nan 8.250 nan 0.000 0.491 9 T N 2.403 116.953 114.554 -0.006 0.000 2.869 9 T HA 0.108 4.458 4.350 -0.000 0.000 0.295 9 T C -0.179 174.529 174.700 0.014 0.000 0.987 9 T CA -0.652 61.454 62.100 0.010 0.000 1.109 9 T CB 0.489 69.366 68.868 0.015 0.000 0.932 9 T HN 0.269 nan 8.240 nan 0.000 0.518 10 L N 3.754 124.993 121.223 0.027 0.000 2.584 10 L HA 0.432 4.772 4.340 -0.000 0.000 0.272 10 L C 0.021 176.935 176.870 0.074 0.000 1.195 10 L CA 0.583 55.456 54.840 0.055 0.000 0.920 10 L CB -0.916 41.171 42.059 0.047 0.000 1.173 10 L HN 0.826 nan 8.230 nan 0.000 0.489 11 A N 4.309 127.194 122.820 0.110 0.000 2.594 11 A HA 0.937 5.257 4.320 -0.000 0.000 0.295 11 A C -1.354 176.253 177.584 0.039 0.000 1.071 11 A CA -0.169 51.906 52.037 0.064 0.000 0.685 11 A CB 1.286 20.294 19.000 0.013 0.000 1.285 11 A HN 1.172 nan 8.150 nan 0.000 0.405 12 A N 0.914 123.670 122.820 -0.107 0.000 2.401 12 A HA 0.931 5.251 4.320 -0.000 0.000 0.310 12 A C -0.320 177.090 177.584 -0.289 0.000 1.075 12 A CA -0.652 51.134 52.037 -0.420 0.000 0.746 12 A CB 1.273 19.901 19.000 -0.621 0.000 1.277 12 A HN 0.853 nan 8.150 nan 0.000 0.425 13 R N 1.248 121.551 120.500 -0.329 0.000 2.740 13 R HA 0.604 4.944 4.340 -0.000 0.000 0.273 13 R C -2.905 173.243 176.300 -0.254 0.000 0.998 13 R CA -1.717 54.248 56.100 -0.226 0.000 0.900 13 R CB 2.466 32.667 30.300 -0.164 0.000 1.223 13 R HN 0.578 nan 8.270 nan 0.000 0.466 14 P HA 0.186 nan 4.420 nan 0.000 0.278 14 P C -0.729 176.410 177.300 -0.268 0.000 1.266 14 P CA -0.466 62.505 63.100 -0.215 0.000 0.807 14 P CB 0.881 32.484 31.700 -0.162 0.000 1.094 15 V N 1.976 121.705 119.914 -0.309 0.000 2.313 15 V HA 0.109 4.229 4.120 -0.000 0.000 0.278 15 V C 1.716 177.644 176.094 -0.278 0.000 1.017 15 V CA -0.108 61.932 62.300 -0.432 0.000 0.823 15 V CB 0.396 31.845 31.823 -0.623 0.000 1.010 15 V HN 0.607 nan 8.190 nan 0.000 0.443 16 E N 3.527 123.595 120.200 -0.220 0.000 2.114 16 E HA -0.282 4.068 4.350 -0.000 0.000 0.199 16 E C 2.113 178.649 176.600 -0.107 0.000 1.008 16 E CA 1.769 58.088 56.400 -0.134 0.000 0.810 16 E CB 0.130 29.770 29.700 -0.100 0.000 0.739 16 E HN 0.856 nan 8.360 nan 0.000 0.456 17 A N 0.410 123.162 122.820 -0.113 0.000 2.066 17 A HA -0.014 4.306 4.320 -0.000 0.000 0.218 17 A C 1.240 178.789 177.584 -0.059 0.000 1.157 17 A CA 0.574 52.574 52.037 -0.063 0.000 0.670 17 A CB 0.109 19.092 19.000 -0.028 0.000 0.804 17 A HN 0.129 nan 8.150 nan 0.000 0.453 18 I N 0.622 121.134 120.570 -0.096 0.000 2.623 18 I HA 0.233 4.403 4.170 -0.000 0.000 0.275 18 I C -2.855 173.209 176.117 -0.087 0.000 1.108 18 I CA -2.105 59.149 61.300 -0.077 0.000 1.120 18 I CB 1.749 39.708 38.000 -0.068 0.000 1.249 18 I HN -0.079 nan 8.210 nan 0.000 0.500 19 P HA 0.060 nan 4.420 nan 0.000 0.264 19 P C 1.069 178.348 177.300 -0.035 0.000 1.183 19 P CA 0.943 64.013 63.100 -0.049 0.000 0.763 19 P CB 0.707 32.390 31.700 -0.028 0.000 0.807 20 G N 1.901 110.682 108.800 -0.031 0.000 2.241 20 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.244 20 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.244 20 G C 0.267 175.198 174.900 0.053 0.000 0.998 20 G CA 0.155 45.264 45.100 0.016 0.000 0.621 20 G HN 0.604 nan 8.290 nan 0.000 0.519 21 M N 1.094 120.673 119.600 -0.035 0.000 2.243 21 M HA 0.645 5.125 4.480 -0.000 0.000 0.341 21 M C -0.249 175.994 176.300 -0.094 0.000 1.130 21 M CA 0.235 55.491 55.300 -0.073 0.000 1.162 21 M CB 0.399 32.859 32.600 -0.233 0.000 1.497 21 M HN 0.192 nan 8.290 nan 0.000 0.456 22 L N 3.597 124.792 121.223 -0.048 0.000 2.408 22 L HA 0.493 4.833 4.340 -0.000 0.000 0.268 22 L C -0.883 175.865 176.870 -0.204 0.000 0.986 22 L CA -0.614 54.108 54.840 -0.197 0.000 0.820 22 L CB 2.166 44.075 42.059 -0.251 0.000 1.303 22 L HN 0.672 nan 8.230 nan 0.000 0.411 23 E N 2.401 122.411 120.200 -0.316 0.000 2.158 23 E HA 0.523 4.873 4.350 -0.000 0.000 0.271 23 E C -1.670 174.776 176.600 -0.257 0.000 0.911 23 E CA -0.554 55.746 56.400 -0.167 0.000 0.767 23 E CB 1.158 30.791 29.700 -0.112 0.000 1.120 23 E HN 0.302 nan 8.360 nan 0.000 0.405 24 F N 2.236 122.217 119.950 0.052 0.000 2.480 24 F HA 0.314 4.841 4.527 -0.000 0.000 0.329 24 F C 0.210 176.020 175.800 0.016 0.000 1.091 24 F CA -0.864 57.173 58.000 0.062 0.000 0.972 24 F CB 1.411 40.501 39.000 0.149 0.000 1.150 24 F HN 0.317 nan 8.300 nan 0.000 0.467 25 D N 3.433 123.932 120.400 0.165 0.000 2.249 25 D HA 0.328 4.968 4.640 -0.000 0.000 0.246 25 D C -0.292 176.041 176.300 0.055 0.000 1.114 25 D CA 0.020 54.056 54.000 0.060 0.000 0.854 25 D CB 1.510 42.318 40.800 0.012 0.000 1.132 25 D HN 0.130 nan 8.370 nan 0.000 0.461 26 I N 3.750 124.297 120.570 -0.039 0.000 2.354 26 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 26 I C -2.264 173.737 176.117 -0.194 0.000 0.989 26 I CA -2.645 58.606 61.300 -0.083 0.000 1.188 26 I CB 1.320 39.257 38.000 -0.106 0.000 1.342 26 I HN -0.090 nan 8.210 nan 0.000 0.457 27 P HA 0.096 nan 4.420 nan 0.000 0.266 27 P C -0.539 176.484 177.300 -0.461 0.000 1.215 27 P CA 0.080 63.007 63.100 -0.290 0.000 0.763 27 P CB 0.487 32.078 31.700 -0.181 0.000 0.806 28 V N 5.265 124.859 119.914 -0.534 0.000 2.409 28 V HA 0.242 4.361 4.120 -0.000 0.000 0.291 28 V C -0.108 175.866 176.094 -0.199 0.000 1.020 28 V CA -0.542 61.475 62.300 -0.470 0.000 0.848 28 V CB 0.855 32.152 31.823 -0.876 0.000 0.990 28 V HN 0.527 nan 8.190 nan 0.000 0.430 29 H N 2.589 121.826 119.070 0.278 0.000 2.597 29 H HA 0.615 5.171 4.556 -0.000 0.000 0.303 29 H C 0.589 176.138 175.328 0.369 0.000 1.057 29 H CA 0.004 56.223 56.048 0.286 0.000 1.261 29 H CB 1.455 31.349 29.762 0.219 0.000 1.397 29 H HN 0.837 nan 8.280 nan 0.000 0.461 30 G N 2.414 111.398 108.800 0.307 0.000 2.367 30 G HA2 0.448 4.408 3.960 -0.000 0.000 0.314 30 G HA3 0.448 4.408 3.960 -0.000 0.000 0.314 30 G C -0.723 174.220 174.900 0.072 0.000 1.130 30 G CA -0.411 44.791 45.100 0.170 0.000 0.864 30 G HN 0.742 nan 8.290 nan 0.000 0.486 31 D N -1.183 119.287 120.400 0.117 0.000 2.921 31 D HA 0.095 4.735 4.640 -0.000 0.000 0.329 31 D C 1.112 177.449 176.300 0.061 0.000 1.293 31 D CA -0.620 53.417 54.000 0.061 0.000 0.964 31 D CB -0.017 40.824 40.800 0.068 0.000 1.435 31 D HN 0.332 nan 8.370 nan 0.000 0.548 32 N N 0.156 118.881 118.700 0.042 0.000 2.430 32 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 32 N C 1.028 176.565 175.510 0.045 0.000 1.032 32 N CA 0.909 53.981 53.050 0.037 0.000 0.893 32 N CB -0.169 38.333 38.487 0.024 0.000 0.957 32 N HN 0.378 nan 8.380 nan 0.000 0.442 33 R N -0.497 120.037 120.500 0.057 0.000 2.223 33 R HA 0.257 4.597 4.340 -0.000 0.000 0.198 33 R C 1.149 177.473 176.300 0.040 0.000 0.984 33 R CA 0.541 56.669 56.100 0.047 0.000 1.018 33 R CB 0.464 30.795 30.300 0.051 0.000 0.945 33 R HN 0.409 nan 8.270 nan 0.000 0.479 34 G N 0.413 109.264 108.800 0.084 0.000 2.113 34 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.082 34 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.082 34 G C -1.603 173.461 174.900 0.273 0.000 1.155 34 G CA -0.303 44.840 45.100 0.071 0.000 1.241 34 G HN 0.231 nan 8.290 nan 0.000 0.453 35 W N -1.412 120.041 121.300 0.255 0.000 3.025 35 W HA 0.787 5.447 4.660 -0.000 0.000 0.343 35 W C -2.184 174.527 176.519 0.319 0.000 1.246 35 W CA -1.549 55.990 57.345 0.323 0.000 1.178 35 W CB 1.150 30.877 29.460 0.445 0.000 1.463 35 W HN 0.759 nan 8.180 nan 0.000 0.578 36 F N 2.824 123.181 119.950 0.678 0.000 2.569 36 F HA 0.543 5.070 4.527 -0.000 0.000 0.312 36 F C -0.939 175.132 175.800 0.451 0.000 1.109 36 F CA -0.758 57.544 58.000 0.503 0.000 0.919 36 F CB 1.875 41.063 39.000 0.314 0.000 1.211 36 F HN 0.372 nan 8.300 nan 0.000 0.446 37 K N 3.402 123.833 120.400 0.051 0.000 2.469 37 K HA 0.455 4.775 4.320 -0.000 0.000 0.254 37 K C -1.630 174.930 176.600 -0.066 0.000 0.939 37 K CA -0.945 55.389 56.287 0.079 0.000 0.812 37 K CB 2.088 34.554 32.500 -0.058 0.000 1.301 37 K HN 0.580 nan 8.250 nan 0.000 0.433 38 E N 2.329 122.615 120.200 0.144 0.000 1.814 38 E HA -0.018 4.332 4.350 -0.000 0.000 0.264 38 E C 0.126 176.745 176.600 0.032 0.000 1.179 38 E CA -0.205 56.252 56.400 0.095 0.000 0.972 38 E CB 0.416 30.188 29.700 0.120 0.000 1.077 38 E HN 0.624 nan 8.360 nan 0.000 0.417 39 N N 2.991 121.717 118.700 0.043 0.000 2.104 39 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 39 N C -0.142 175.504 175.510 0.227 0.000 1.024 39 N CA 1.035 54.152 53.050 0.112 0.000 0.853 39 N CB 0.224 38.788 38.487 0.128 0.000 1.008 39 N HN 0.301 nan 8.380 nan 0.000 0.424 40 F N 0.651 120.590 119.950 -0.018 0.000 2.561 40 F HA 0.405 4.932 4.527 -0.000 0.000 0.313 40 F C -1.317 174.367 175.800 -0.194 0.000 1.126 40 F CA -0.792 57.088 58.000 -0.201 0.000 0.918 40 F CB 1.659 40.495 39.000 -0.273 0.000 1.199 40 F HN -0.178 nan 8.300 nan 0.000 0.444 41 Q N 6.611 125.717 119.800 -1.156 0.000 2.350 41 Q HA 0.167 4.507 4.340 -0.000 0.000 0.255 41 Q C 0.041 175.388 176.000 -1.087 0.000 0.951 41 Q CA -0.294 55.015 55.803 -0.823 0.000 0.751 41 Q CB 2.191 30.703 28.738 -0.378 0.000 1.296 41 Q HN 1.059 nan 8.270 nan 0.000 0.453 42 K N 2.603 122.392 120.400 -1.018 0.000 2.057 42 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 42 K C 1.337 177.653 176.600 -0.474 0.000 1.049 42 K CA 1.790 57.603 56.287 -0.790 0.000 0.931 42 K CB 0.315 32.555 32.500 -0.434 0.000 0.714 42 K HN 0.602 nan 8.250 nan 0.000 0.440 43 E N 0.410 120.404 120.200 -0.345 0.000 2.150 43 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 43 E C 1.431 177.915 176.600 -0.193 0.000 0.985 43 E CA 1.168 57.435 56.400 -0.222 0.000 0.814 43 E CB 0.241 29.844 29.700 -0.162 0.000 0.752 43 E HN 0.244 nan 8.360 nan 0.000 0.466 44 K N -0.622 119.637 120.400 -0.236 0.000 2.305 44 K HA 0.048 4.368 4.320 -0.000 0.000 0.199 44 K C 1.903 178.406 176.600 -0.161 0.000 1.047 44 K CA 0.717 56.901 56.287 -0.171 0.000 0.976 44 K CB 0.174 32.581 32.500 -0.155 0.000 0.765 44 K HN 0.185 nan 8.250 nan 0.000 0.474 45 M N 0.265 119.697 119.600 -0.279 0.000 2.466 45 M HA 0.049 4.529 4.480 -0.000 0.000 0.265 45 M C 1.752 178.048 176.300 -0.006 0.000 1.122 45 M CA 0.662 55.846 55.300 -0.194 0.000 1.157 45 M CB 0.141 32.427 32.600 -0.523 0.000 1.352 45 M HN 0.032 nan 8.290 nan 0.000 0.464 46 L N 0.408 121.596 121.223 -0.059 0.000 2.013 46 L HA -0.189 4.151 4.340 -0.000 0.000 0.212 46 L C -0.509 176.395 176.870 0.055 0.000 1.073 46 L CA 1.571 56.442 54.840 0.052 0.000 0.753 46 L CB -2.165 39.895 42.059 0.003 0.000 0.890 46 L HN 0.181 nan 8.230 nan 0.000 0.432 47 P HA -0.144 nan 4.420 nan 0.000 0.221 47 P C 1.542 178.866 177.300 0.040 0.000 1.145 47 P CA 1.237 64.348 63.100 0.018 0.000 0.795 47 P CB 0.066 31.765 31.700 -0.002 0.000 0.775 48 L N -2.701 118.571 121.223 0.082 0.000 2.592 48 L HA 0.290 4.630 4.340 -0.000 0.000 0.227 48 L C 1.437 178.363 176.870 0.093 0.000 1.127 48 L CA 0.620 55.522 54.840 0.103 0.000 0.884 48 L CB -0.653 41.529 42.059 0.205 0.000 1.065 48 L HN 0.133 nan 8.230 nan 0.000 0.457 49 G N -0.240 108.620 108.800 0.100 0.000 2.179 49 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.220 49 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.220 49 G C 0.190 175.118 174.900 0.047 0.000 0.990 49 G CA -0.579 44.547 45.100 0.044 0.000 0.646 49 G HN 0.195 nan 8.290 nan 0.000 0.517 50 F N 4.275 124.242 119.950 0.028 0.000 2.569 50 F HA 0.397 4.924 4.527 0.000 0.000 0.395 50 F C -0.986 174.742 175.800 -0.120 0.000 1.028 50 F CA -0.922 57.022 58.000 -0.093 0.000 1.158 50 F CB 0.618 39.607 39.000 -0.017 0.000 1.023 50 F HN 0.034 nan 8.300 nan 0.000 0.547 51 P HA 0.007 nan 4.420 nan 0.000 0.271 51 P C -0.119 177.315 177.300 0.224 0.000 1.220 51 P CA 0.100 63.140 63.100 -0.100 0.000 0.768 51 P CB 0.857 32.411 31.700 -0.243 0.000 0.848 52 E N 1.505 121.865 120.200 0.268 0.000 2.204 52 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 52 E C 1.849 178.661 176.600 0.353 0.000 0.990 52 E CA 1.532 58.168 56.400 0.393 0.000 0.821 52 E CB -0.151 29.692 29.700 0.237 0.000 0.750 52 E HN 0.570 nan 8.360 nan 0.000 0.477 53 S N 0.677 116.502 115.700 0.208 0.000 2.419 53 S HA -0.212 4.258 4.470 -0.000 0.000 0.235 53 S C 1.790 176.471 174.600 0.134 0.000 1.019 53 S CA 0.612 58.902 58.200 0.149 0.000 0.982 53 S CB -0.536 62.725 63.200 0.101 0.000 0.789 53 S HN 0.322 nan 8.310 nan 0.000 0.490 54 F N 1.802 121.734 119.950 -0.031 0.000 2.154 54 F HA -0.010 4.517 4.527 -0.000 0.000 0.301 54 F C 1.301 176.897 175.800 -0.339 0.000 1.087 54 F CA 1.318 59.184 58.000 -0.223 0.000 1.274 54 F CB -0.258 38.521 39.000 -0.369 0.000 1.009 54 F HN 0.226 nan 8.300 nan 0.000 0.485 55 F N -1.052 119.063 119.950 0.276 0.000 2.695 55 F HA 0.319 4.846 4.527 -0.000 0.000 0.303 55 F C 2.080 177.920 175.800 0.067 0.000 1.091 55 F CA 0.357 58.455 58.000 0.163 0.000 1.300 55 F CB -0.829 38.300 39.000 0.215 0.000 1.071 55 F HN -0.023 nan 8.300 nan 0.000 0.578 56 A N 0.382 123.307 122.820 0.175 0.000 1.978 56 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 56 A C 1.919 179.547 177.584 0.072 0.000 1.170 56 A CA 1.687 53.796 52.037 0.120 0.000 0.636 56 A CB -0.414 18.636 19.000 0.084 0.000 0.810 56 A HN 0.436 nan 8.150 nan 0.000 0.448 57 E N -1.895 118.321 120.200 0.027 0.000 2.498 57 E HA 0.296 4.646 4.350 -0.000 0.000 0.203 57 E C 0.912 177.523 176.600 0.017 0.000 1.013 57 E CA 0.182 56.587 56.400 0.008 0.000 0.927 57 E CB 0.171 29.852 29.700 -0.031 0.000 1.012 57 E HN 0.687 nan 8.360 nan 0.000 0.482 58 G N 2.656 111.484 108.800 0.046 0.000 2.179 58 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.257 58 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.257 58 G C -0.009 174.917 174.900 0.043 0.000 1.010 58 G CA 0.431 45.577 45.100 0.077 0.000 0.736 58 G HN 0.134 nan 8.290 nan 0.000 0.513 59 K N -0.630 119.723 120.400 -0.079 0.000 2.201 59 K HA 0.696 5.016 4.320 -0.000 0.000 0.278 59 K C -0.537 175.931 176.600 -0.221 0.000 1.027 59 K CA -0.753 55.419 56.287 -0.193 0.000 0.909 59 K CB 1.840 34.015 32.500 -0.542 0.000 1.062 59 K HN 0.176 nan 8.250 nan 0.000 0.465 60 L N 2.506 123.708 121.223 -0.035 0.000 2.505 60 L HA 0.292 4.632 4.340 -0.000 0.000 0.266 60 L C -1.640 175.300 176.870 0.116 0.000 0.954 60 L CA -0.102 54.747 54.840 0.015 0.000 0.852 60 L CB 2.077 44.197 42.059 0.101 0.000 1.282 60 L HN 0.733 nan 8.230 nan 0.000 0.403 61 Q N 3.314 123.132 119.800 0.031 0.000 2.315 61 Q HA 0.480 4.820 4.340 -0.000 0.000 0.273 61 Q C -1.799 174.191 176.000 -0.018 0.000 1.053 61 Q CA -0.708 55.118 55.803 0.039 0.000 0.817 61 Q CB 1.987 30.744 28.738 0.032 0.000 1.326 61 Q HN 0.682 nan 8.270 nan 0.000 0.423 62 N N 2.803 121.484 118.700 -0.032 0.000 2.407 62 N HA 0.372 5.112 4.740 -0.000 0.000 0.277 62 N C -1.612 173.810 175.510 -0.148 0.000 0.995 62 N CA -0.334 52.670 53.050 -0.077 0.000 0.903 62 N CB 0.997 39.473 38.487 -0.019 0.000 1.218 62 N HN 0.536 nan 8.380 nan 0.000 0.487 63 N N 1.718 120.211 118.700 -0.345 0.000 2.430 63 N HA 0.498 5.238 4.740 -0.000 0.000 0.298 63 N C -1.211 174.168 175.510 -0.219 0.000 1.130 63 N CA -0.390 52.446 53.050 -0.357 0.000 0.894 63 N CB 2.030 40.131 38.487 -0.644 0.000 1.209 63 N HN 0.191 nan 8.380 nan 0.000 0.503 64 V N 0.604 120.515 119.914 -0.005 0.000 2.638 64 V HA 0.462 4.582 4.120 -0.000 0.000 0.306 64 V C -0.322 175.924 176.094 0.252 0.000 1.052 64 V CA -0.838 61.550 62.300 0.148 0.000 0.885 64 V CB 1.670 33.564 31.823 0.119 0.000 0.999 64 V HN 0.818 nan 8.190 nan 0.000 0.424 65 S N 4.313 120.247 115.700 0.389 0.000 2.454 65 S HA 0.778 5.248 4.470 -0.000 0.000 0.306 65 S C -1.095 173.736 174.600 0.386 0.000 1.100 65 S CA -0.513 57.909 58.200 0.370 0.000 1.087 65 S CB 1.561 65.004 63.200 0.405 0.000 1.019 65 S HN 0.538 nan 8.310 nan 0.000 0.480 66 F N 2.507 122.557 119.950 0.167 0.000 2.427 66 F HA 0.691 5.218 4.527 -0.000 0.000 0.346 66 F C -0.317 175.569 175.800 0.144 0.000 1.120 66 F CA -0.194 57.892 58.000 0.143 0.000 1.033 66 F CB 1.620 40.669 39.000 0.080 0.000 1.126 66 F HN 0.720 nan 8.300 nan 0.000 0.462 67 S N 5.268 120.770 115.700 -0.330 0.000 2.536 67 S HA 0.608 5.078 4.470 -0.000 0.000 0.287 67 S C -0.546 173.911 174.600 -0.240 0.000 1.101 67 S CA -0.923 57.183 58.200 -0.157 0.000 0.950 67 S CB 1.967 65.202 63.200 0.058 0.000 1.056 67 S HN 0.616 nan 8.310 nan 0.000 0.481 68 R N 1.017 121.449 120.500 -0.113 0.000 2.543 68 R HA 0.343 4.683 4.340 -0.000 0.000 0.268 68 R C 0.154 176.435 176.300 -0.031 0.000 1.067 68 R CA -0.781 55.294 56.100 -0.040 0.000 1.142 68 R CB 0.583 30.882 30.300 -0.000 0.000 1.110 68 R HN 0.505 nan 8.270 nan 0.000 0.549 69 K N 1.468 121.860 120.400 -0.013 0.000 2.524 69 K HA -0.192 4.128 4.320 -0.000 0.000 0.279 69 K C -0.131 176.442 176.600 -0.046 0.000 0.993 69 K CA 0.498 56.765 56.287 -0.033 0.000 1.030 69 K CB 0.230 32.709 32.500 -0.034 0.000 0.891 69 K HN 0.608 nan 8.250 nan 0.000 0.488 70 N N 0.066 118.732 118.700 -0.057 0.000 2.980 70 N HA -0.189 4.551 4.740 -0.000 0.000 0.219 70 N C -0.606 174.817 175.510 -0.144 0.000 0.883 70 N CA 0.888 53.887 53.050 -0.085 0.000 1.018 70 N CB -1.240 37.204 38.487 -0.071 0.000 1.041 70 N HN 0.278 nan 8.380 nan 0.000 0.592 71 V N 2.018 121.849 119.914 -0.138 0.000 2.599 71 V HA 0.134 4.254 4.120 -0.000 0.000 0.300 71 V C 0.779 176.673 176.094 -0.333 0.000 1.034 71 V CA 0.363 62.536 62.300 -0.210 0.000 1.115 71 V CB 1.002 32.732 31.823 -0.154 0.000 0.934 71 V HN 0.239 nan 8.190 nan 0.000 0.485 72 L N 6.998 127.924 121.223 -0.495 0.000 2.376 72 L HA 0.625 4.965 4.340 -0.000 0.000 0.275 72 L C -0.330 176.065 176.870 -0.792 0.000 0.987 72 L CA -0.533 53.871 54.840 -0.726 0.000 0.828 72 L CB 1.229 42.748 42.059 -0.900 0.000 1.249 72 L HN 0.602 nan 8.230 nan 0.000 0.409 73 R N 3.922 123.847 120.500 -0.959 0.000 2.562 73 R HA 0.888 5.228 4.340 -0.000 0.000 0.298 73 R C -0.427 175.434 176.300 -0.732 0.000 0.961 73 R CA -0.495 55.125 56.100 -0.801 0.000 0.881 73 R CB 2.009 31.767 30.300 -0.902 0.000 1.159 73 R HN 0.865 nan 8.270 nan 0.000 0.450 74 G N 1.576 110.005 108.800 -0.618 0.000 2.359 74 G HA2 0.045 4.005 3.960 -0.000 0.000 0.303 74 G HA3 0.045 4.005 3.960 -0.000 0.000 0.303 74 G C -1.790 173.011 174.900 -0.165 0.000 1.293 74 G CA -1.132 43.565 45.100 -0.672 0.000 0.964 74 G HN 0.338 nan 8.290 nan 0.000 0.531 75 L N 1.084 122.332 121.223 0.042 0.000 2.287 75 L HA 0.599 4.938 4.340 -0.000 0.000 0.287 75 L C -0.129 176.804 176.870 0.105 0.000 1.022 75 L CA -0.701 54.104 54.840 -0.058 0.000 0.814 75 L CB 1.524 43.617 42.059 0.058 0.000 1.217 75 L HN 0.634 nan 8.230 nan 0.000 0.420 76 H N 2.292 121.386 119.070 0.040 0.000 2.609 76 H HA 0.585 5.140 4.556 -0.000 0.000 0.344 76 H C -0.498 174.723 175.328 -0.180 0.000 1.040 76 H CA -0.991 55.039 56.048 -0.029 0.000 1.216 76 H CB 1.893 31.744 29.762 0.150 0.000 1.529 76 H HN 0.682 nan 8.280 nan 0.000 0.519 77 A N 3.896 126.568 122.820 -0.245 0.000 2.582 77 A HA 0.197 4.517 4.320 -0.000 0.000 0.336 77 A C 0.039 177.280 177.584 -0.572 0.000 1.445 77 A CA -0.690 51.160 52.037 -0.312 0.000 0.997 77 A CB -0.161 18.694 19.000 -0.241 0.000 1.148 77 A HN 0.767 nan 8.150 nan 0.000 0.514 78 E N 2.882 122.661 120.200 -0.701 0.000 2.349 78 E HA 0.224 4.574 4.350 -0.000 0.000 0.262 78 E C -2.039 173.800 176.600 -1.268 0.000 1.088 78 E CA -1.905 53.683 56.400 -1.353 0.000 0.899 78 E CB 0.880 29.659 29.700 -1.535 0.000 1.044 78 E HN 0.398 nan 8.360 nan 0.000 0.420 79 P HA 0.071 nan 4.420 nan 0.000 0.220 79 P C -1.586 175.520 177.300 -0.323 0.000 1.778 79 P CA 0.031 62.731 63.100 -0.667 0.000 0.912 79 P CB -0.742 30.707 31.700 -0.418 0.000 1.861 80 W N -1.286 119.918 121.300 -0.161 0.000 3.005 80 W HA 0.462 5.122 4.660 -0.000 0.000 0.343 80 W C -1.055 175.407 176.519 -0.096 0.000 1.243 80 W CA -0.923 56.346 57.345 -0.127 0.000 1.186 80 W CB -0.092 29.291 29.460 -0.127 0.000 1.453 80 W HN -0.309 nan 8.180 nan 0.000 0.575 81 D N 1.413 121.943 120.400 0.218 0.000 2.329 81 D HA 0.395 5.035 4.640 -0.000 0.000 0.246 81 D C -0.642 175.824 176.300 0.277 0.000 1.111 81 D CA -0.197 53.874 54.000 0.119 0.000 0.941 81 D CB 1.281 42.225 40.800 0.240 0.000 1.169 81 D HN 0.311 nan 8.370 nan 0.000 0.441 82 K N 0.598 121.004 120.400 0.010 0.000 2.468 82 K HA 0.288 4.608 4.320 -0.000 0.000 0.252 82 K C -1.392 175.226 176.600 0.029 0.000 0.932 82 K CA -0.880 55.511 56.287 0.173 0.000 0.794 82 K CB 2.360 34.951 32.500 0.151 0.000 1.241 82 K HN 0.368 nan 8.250 nan 0.000 0.428 83 Y N 3.695 124.054 120.300 0.099 0.000 2.338 83 Y HA 0.479 5.029 4.550 -0.000 0.000 0.328 83 Y C -1.241 174.729 175.900 0.117 0.000 0.965 83 Y CA -0.834 57.329 58.100 0.106 0.000 1.208 83 Y CB 0.624 39.167 38.460 0.139 0.000 1.132 83 Y HN 0.476 nan 8.280 nan 0.000 0.469 84 I N 5.795 126.141 120.570 -0.374 0.000 2.493 84 I HA 0.662 4.832 4.170 -0.000 0.000 0.298 84 I C -0.415 175.403 176.117 -0.498 0.000 0.998 84 I CA -0.420 60.659 61.300 -0.368 0.000 1.137 84 I CB 1.947 39.792 38.000 -0.257 0.000 1.310 84 I HN 0.709 nan 8.210 nan 0.000 0.445 85 S N 3.752 119.183 115.700 -0.448 0.000 2.643 85 S HA 0.695 5.165 4.470 -0.000 0.000 0.270 85 S C -1.240 173.209 174.600 -0.253 0.000 1.166 85 S CA -0.855 57.162 58.200 -0.305 0.000 0.815 85 S CB 1.744 64.810 63.200 -0.222 0.000 1.139 85 S HN 0.225 nan 8.310 nan 0.000 0.472 86 V N 1.298 121.152 119.914 -0.099 0.000 2.435 86 V HA 0.736 4.856 4.120 -0.000 0.000 0.290 86 V C 0.961 177.126 176.094 0.118 0.000 1.030 86 V CA -0.016 62.294 62.300 0.017 0.000 0.881 86 V CB 1.266 33.126 31.823 0.063 0.000 0.983 86 V HN 1.247 nan 8.190 nan 0.000 0.445 87 A N 3.092 126.022 122.820 0.184 0.000 2.252 87 A HA 0.249 4.569 4.320 -0.000 0.000 0.213 87 A C 0.718 178.514 177.584 0.354 0.000 1.188 87 A CA 0.492 52.680 52.037 0.252 0.000 0.863 87 A CB -0.145 18.958 19.000 0.171 0.000 0.893 87 A HN 0.869 nan 8.150 nan 0.000 0.495 88 D N -2.531 118.086 120.400 0.362 0.000 2.726 88 D HA 0.389 5.029 4.640 -0.000 0.000 0.241 88 D C 1.155 177.746 176.300 0.483 0.000 1.150 88 D CA 0.266 54.484 54.000 0.363 0.000 1.089 88 D CB -0.119 40.873 40.800 0.320 0.000 1.260 88 D HN -0.101 nan 8.370 nan 0.000 0.637 89 G N -1.294 107.721 108.800 0.358 0.000 3.026 89 G HA2 0.360 4.320 3.960 -0.000 0.000 0.208 89 G HA3 0.360 4.320 3.960 -0.000 0.000 0.208 89 G C 0.750 175.734 174.900 0.140 0.000 1.169 89 G CA 0.216 45.491 45.100 0.290 0.000 0.788 89 G HN 0.580 nan 8.290 nan 0.000 0.533 90 G N -0.285 108.603 108.800 0.147 0.000 2.563 90 G HA2 0.566 4.526 3.960 -0.000 0.000 0.283 90 G HA3 0.566 4.526 3.960 -0.000 0.000 0.283 90 G C -0.472 174.458 174.900 0.049 0.000 1.309 90 G CA -0.593 44.539 45.100 0.052 0.000 1.022 90 G HN 0.215 nan 8.290 nan 0.000 0.501 91 K N -1.211 119.200 120.400 0.018 0.000 2.523 91 K HA 0.506 4.826 4.320 -0.000 0.000 0.257 91 K C -1.060 175.559 176.600 0.033 0.000 0.932 91 K CA -0.722 55.581 56.287 0.027 0.000 0.812 91 K CB 2.673 35.176 32.500 0.005 0.000 1.326 91 K HN 0.533 nan 8.250 nan 0.000 0.433 92 V N -0.572 119.372 119.914 0.050 0.000 3.001 92 V HA 0.590 4.710 4.120 -0.000 0.000 0.314 92 V C -1.124 175.019 176.094 0.081 0.000 1.099 92 V CA -1.190 61.159 62.300 0.082 0.000 0.989 92 V CB 1.819 33.682 31.823 0.068 0.000 1.040 92 V HN 0.648 nan 8.190 nan 0.000 0.434 93 L N 3.789 125.074 121.223 0.105 0.000 2.282 93 L HA 0.787 5.127 4.340 -0.000 0.000 0.287 93 L C 0.697 177.572 176.870 0.009 0.000 1.075 93 L CA 0.462 55.330 54.840 0.048 0.000 0.839 93 L CB 0.135 42.231 42.059 0.061 0.000 1.219 93 L HN 1.085 nan 8.230 nan 0.000 0.434 94 G N 3.241 111.978 108.800 -0.105 0.000 2.432 94 G HA2 0.502 4.462 3.960 -0.000 0.000 0.257 94 G HA3 0.502 4.462 3.960 -0.000 0.000 0.257 94 G C -0.679 173.624 174.900 -0.996 0.000 1.238 94 G CA -0.175 44.645 45.100 -0.466 0.000 0.838 94 G HN 0.583 nan 8.290 nan 0.000 0.547 95 T N 2.248 115.993 114.554 -1.347 0.000 2.971 95 T HA 0.461 4.811 4.350 -0.000 0.000 0.304 95 T C -1.186 172.871 174.700 -1.070 0.000 1.038 95 T CA -0.379 61.127 62.100 -0.989 0.000 1.007 95 T CB 1.145 69.605 68.868 -0.679 0.000 1.055 95 T HN 0.538 nan 8.240 nan 0.000 0.451 96 W N 1.983 123.260 121.300 -0.039 0.000 2.915 96 W HA 0.677 5.337 4.660 -0.000 0.000 0.337 96 W C -1.202 175.293 176.519 -0.040 0.000 1.102 96 W CA -0.873 56.469 57.345 -0.005 0.000 1.224 96 W CB 1.892 31.380 29.460 0.047 0.000 1.416 96 W HN 0.298 nan 8.180 nan 0.000 0.503 97 V N 2.057 122.045 119.914 0.123 0.000 2.525 97 V HA 0.073 4.193 4.120 -0.000 0.000 0.299 97 V C -0.297 175.780 176.094 -0.028 0.000 1.034 97 V CA -0.640 61.660 62.300 0.001 0.000 0.863 97 V CB 1.896 33.676 31.823 -0.071 0.000 0.999 97 V HN 0.375 nan 8.190 nan 0.000 0.423 98 D N 4.102 124.463 120.400 -0.066 0.000 2.371 98 D HA 0.238 4.878 4.640 -0.000 0.000 0.256 98 D C 0.433 176.639 176.300 -0.156 0.000 1.193 98 D CA 0.207 54.167 54.000 -0.066 0.000 0.881 98 D CB 1.309 42.083 40.800 -0.043 0.000 1.143 98 D HN 0.504 nan 8.370 nan 0.000 0.473 99 L N 3.680 124.876 121.223 -0.045 0.000 2.910 99 L HA 0.250 4.590 4.340 -0.000 0.000 0.252 99 L C 0.919 177.959 176.870 0.283 0.000 1.195 99 L CA -0.279 54.605 54.840 0.074 0.000 1.003 99 L CB 0.153 42.249 42.059 0.061 0.000 1.328 99 L HN 0.061 nan 8.230 nan 0.000 0.540 100 R N 1.374 121.994 120.500 0.201 0.000 2.441 100 R HA 0.140 4.480 4.340 -0.000 0.000 0.284 100 R C 0.360 176.788 176.300 0.213 0.000 1.070 100 R CA -0.362 55.833 56.100 0.158 0.000 1.047 100 R CB 0.962 31.308 30.300 0.076 0.000 1.016 100 R HN 0.086 nan 8.270 nan 0.000 0.477 101 E N 1.351 121.602 120.200 0.086 0.000 2.465 101 E HA 0.158 4.508 4.350 -0.000 0.000 0.260 101 E C 0.084 176.708 176.600 0.041 0.000 0.980 101 E CA 0.650 57.056 56.400 0.010 0.000 0.927 101 E CB 0.422 30.102 29.700 -0.033 0.000 0.934 101 E HN 0.758 nan 8.360 nan 0.000 0.459 102 G N 3.403 112.226 108.800 0.039 0.000 2.325 102 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.285 102 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.285 102 G C 0.147 175.090 174.900 0.072 0.000 1.303 102 G CA -0.085 45.041 45.100 0.044 0.000 0.970 102 G HN 0.632 nan 8.290 nan 0.000 0.490 103 E N -1.153 119.079 120.200 0.052 0.000 2.478 103 E HA -0.035 4.314 4.350 -0.000 0.000 0.198 103 E C 1.593 178.233 176.600 0.066 0.000 1.046 103 E CA 1.748 58.180 56.400 0.052 0.000 0.870 103 E CB -0.166 29.551 29.700 0.029 0.000 0.818 103 E HN 0.777 nan 8.360 nan 0.000 0.527 104 T N -1.979 112.621 114.554 0.077 0.000 3.092 104 T HA 0.121 4.471 4.350 -0.000 0.000 0.258 104 T C 0.158 174.906 174.700 0.079 0.000 1.031 104 T CA -0.759 61.376 62.100 0.058 0.000 0.925 104 T CB -0.571 68.311 68.868 0.024 0.000 1.036 104 T HN 0.165 nan 8.240 nan 0.000 0.544 105 F N 2.999 122.950 119.950 0.001 0.000 2.593 105 F HA 0.390 4.917 4.527 0.001 0.000 0.393 105 F C 1.491 177.295 175.800 0.008 0.000 1.037 105 F CA 1.230 59.233 58.000 0.004 0.000 1.195 105 F CB -0.225 38.777 39.000 0.004 0.000 1.034 105 F HN 0.429 nan 8.300 nan 0.000 0.552 106 G N 3.242 111.618 108.800 -0.707 0.000 2.195 106 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 106 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 106 G C 0.218 174.989 174.900 -0.216 0.000 0.984 106 G CA -0.017 44.780 45.100 -0.506 0.000 0.633 106 G HN 0.716 nan 8.290 nan 0.000 0.525 107 N N 1.464 120.086 118.700 -0.130 0.000 2.416 107 N HA 0.502 5.242 4.740 -0.000 0.000 0.246 107 N C 0.685 176.174 175.510 -0.035 0.000 1.260 107 N CA 1.188 54.205 53.050 -0.056 0.000 0.897 107 N CB 1.005 39.477 38.487 -0.025 0.000 1.110 107 N HN 0.762 nan 8.380 nan 0.000 0.439 108 T N -2.089 112.469 114.554 0.008 0.000 2.901 108 T HA 0.635 4.985 4.350 -0.000 0.000 0.293 108 T C -1.380 173.430 174.700 0.184 0.000 1.084 108 T CA -0.709 61.424 62.100 0.056 0.000 1.008 108 T CB 1.625 70.479 68.868 -0.024 0.000 1.170 108 T HN 0.373 nan 8.240 nan 0.000 0.509 109 Y N -0.112 120.242 120.300 0.089 0.000 2.519 109 Y HA 0.560 5.110 4.550 0.000 0.000 0.336 109 Y C -1.608 174.426 175.900 0.223 0.000 1.089 109 Y CA -0.855 57.334 58.100 0.149 0.000 1.025 109 Y CB 2.117 40.678 38.460 0.168 0.000 1.318 109 Y HN 0.950 nan 8.280 nan 0.000 0.452 110 Q N 2.880 122.380 119.800 -0.500 0.000 2.359 110 Q HA 0.688 5.028 4.340 -0.000 0.000 0.274 110 Q C -1.508 174.121 176.000 -0.618 0.000 1.074 110 Q CA -1.078 54.444 55.803 -0.467 0.000 0.810 110 Q CB 3.078 31.588 28.738 -0.381 0.000 1.342 110 Q HN 0.758 nan 8.270 nan 0.000 0.427 111 T N 0.004 114.381 114.554 -0.295 0.000 2.830 111 T HA 0.331 4.681 4.350 -0.000 0.000 0.322 111 T C -1.409 173.285 174.700 -0.011 0.000 1.501 111 T CA -0.433 61.573 62.100 -0.156 0.000 1.036 111 T CB 1.530 70.329 68.868 -0.115 0.000 1.379 111 T HN 0.281 nan 8.240 nan 0.000 0.493 112 V N 4.394 124.311 119.914 0.005 0.000 2.555 112 V HA 0.419 4.539 4.120 -0.000 0.000 0.286 112 V C 0.132 176.269 176.094 0.072 0.000 1.044 112 V CA -0.099 62.221 62.300 0.033 0.000 1.026 112 V CB 0.606 32.441 31.823 0.019 0.000 0.981 112 V HN 0.609 nan 8.190 nan 0.000 0.480 113 I N 5.516 126.137 120.570 0.086 0.000 2.362 113 I HA 0.460 4.630 4.170 -0.000 0.000 0.289 113 I C -0.312 175.842 176.117 0.062 0.000 0.994 113 I CA -0.454 60.899 61.300 0.088 0.000 1.158 113 I CB 1.577 39.647 38.000 0.117 0.000 1.315 113 I HN 0.768 nan 8.210 nan 0.000 0.451 114 D N 4.862 125.297 120.400 0.059 0.000 2.689 114 D HA 0.464 5.104 4.640 -0.000 0.000 0.255 114 D C 0.845 177.171 176.300 0.043 0.000 1.113 114 D CA -0.708 53.346 54.000 0.089 0.000 1.115 114 D CB 0.925 41.818 40.800 0.154 0.000 1.334 114 D HN 0.363 nan 8.370 nan 0.000 0.621 115 A N -0.472 122.394 122.820 0.076 0.000 2.125 115 A HA -0.057 4.263 4.320 -0.000 0.000 0.219 115 A C 1.786 179.132 177.584 -0.397 0.000 1.156 115 A CA 1.934 53.883 52.037 -0.146 0.000 0.671 115 A CB -1.052 17.780 19.000 -0.279 0.000 0.794 115 A HN 0.593 nan 8.150 nan 0.000 0.459 116 S N -1.762 113.650 115.700 -0.480 0.000 2.593 116 S HA 0.223 4.693 4.470 -0.000 0.000 0.217 116 S C 0.407 174.865 174.600 -0.236 0.000 0.966 116 S CA 0.060 57.932 58.200 -0.547 0.000 0.914 116 S CB -0.115 62.608 63.200 -0.793 0.000 0.776 116 S HN 0.485 nan 8.310 nan 0.000 0.523 117 K N 1.245 121.569 120.400 -0.126 0.000 2.422 117 K HA 0.542 4.862 4.320 -0.000 0.000 0.251 117 K C -1.147 175.443 176.600 -0.017 0.000 0.933 117 K CA -0.404 55.868 56.287 -0.025 0.000 0.798 117 K CB 1.988 34.497 32.500 0.015 0.000 1.238 117 K HN 0.301 nan 8.250 nan 0.000 0.428 118 S N 3.325 119.054 115.700 0.049 0.000 2.627 118 S HA 0.675 5.145 4.470 -0.000 0.000 0.283 118 S C -0.851 173.805 174.600 0.093 0.000 1.127 118 S CA -0.947 57.224 58.200 -0.047 0.000 0.863 118 S CB 1.305 64.386 63.200 -0.198 0.000 1.121 118 S HN 0.409 nan 8.310 nan 0.000 0.479 119 I N 1.730 122.275 120.570 -0.041 0.000 2.569 119 I HA 0.423 4.593 4.170 -0.000 0.000 0.290 119 I C -1.404 174.785 176.117 0.121 0.000 1.088 119 I CA -0.488 60.838 61.300 0.043 0.000 1.047 119 I CB 1.728 39.649 38.000 -0.132 0.000 1.237 119 I HN 0.851 nan 8.210 nan 0.000 0.421 120 F N 6.916 126.961 119.950 0.158 0.000 2.411 120 F HA 0.515 5.041 4.527 -0.001 0.000 0.355 120 F C -0.377 175.382 175.800 -0.068 0.000 1.117 120 F CA -0.378 57.688 58.000 0.109 0.000 1.139 120 F CB 1.068 40.119 39.000 0.086 0.000 1.120 120 F HN 0.118 nan 8.300 nan 0.000 0.493 121 V N 8.494 127.987 119.914 -0.700 0.000 2.326 121 V HA 0.353 4.473 4.120 -0.000 0.000 0.281 121 V C -2.147 173.585 176.094 -0.604 0.000 1.015 121 V CA -1.871 60.140 62.300 -0.481 0.000 0.823 121 V CB 0.969 32.671 31.823 -0.201 0.000 1.009 121 V HN 0.612 nan 8.190 nan 0.000 0.436 122 P HA 0.171 nan 4.420 nan 0.000 0.272 122 P C -0.116 177.107 177.300 -0.129 0.000 1.223 122 P CA -0.603 62.396 63.100 -0.169 0.000 0.784 122 P CB 0.717 32.429 31.700 0.021 0.000 0.923 123 R N 1.185 121.632 120.500 -0.088 0.000 2.537 123 R HA 0.189 4.529 4.340 -0.000 0.000 0.281 123 R C 1.153 177.395 176.300 -0.097 0.000 0.988 123 R CA 1.605 57.637 56.100 -0.113 0.000 1.077 123 R CB -0.948 29.303 30.300 -0.082 0.000 0.932 123 R HN 0.868 nan 8.270 nan 0.000 0.409 124 G N 2.250 110.972 108.800 -0.130 0.000 2.218 124 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 124 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 124 G C -0.393 174.473 174.900 -0.058 0.000 0.994 124 G CA -0.065 44.983 45.100 -0.086 0.000 0.637 124 G HN 0.543 nan 8.290 nan 0.000 0.505 125 V N 2.098 121.979 119.914 -0.056 0.000 2.370 125 V HA 0.744 4.864 4.120 -0.000 0.000 0.279 125 V C 0.909 177.016 176.094 0.022 0.000 1.029 125 V CA -0.299 61.998 62.300 -0.005 0.000 0.870 125 V CB 1.149 32.977 31.823 0.008 0.000 0.984 125 V HN 1.071 nan 8.190 nan 0.000 0.451 126 A N 4.527 127.362 122.820 0.026 0.000 2.477 126 A HA 0.466 4.786 4.320 -0.000 0.000 0.246 126 A C 0.099 177.742 177.584 0.097 0.000 1.078 126 A CA -0.017 52.032 52.037 0.020 0.000 0.770 126 A CB -0.056 18.941 19.000 -0.005 0.000 1.011 126 A HN 0.895 nan 8.150 nan 0.000 0.494 127 N N 0.257 118.988 118.700 0.052 0.000 2.314 127 N HA 0.697 5.437 4.740 -0.000 0.000 0.304 127 N C -0.329 175.103 175.510 -0.130 0.000 1.073 127 N CA 0.434 53.503 53.050 0.031 0.000 0.822 127 N CB 1.866 40.453 38.487 0.166 0.000 1.280 127 N HN 0.921 nan 8.380 nan 0.000 0.489 128 G N 0.658 109.321 108.800 -0.227 0.000 2.660 128 G HA2 0.653 4.613 3.960 -0.000 0.000 0.290 128 G HA3 0.653 4.613 3.960 -0.000 0.000 0.290 128 G C -1.849 173.012 174.900 -0.066 0.000 1.432 128 G CA -0.752 44.230 45.100 -0.195 0.000 0.807 128 G HN 0.610 nan 8.290 nan 0.000 0.485 129 F N -1.828 118.005 119.950 -0.195 0.000 2.693 129 F HA 0.812 5.339 4.527 -0.000 0.000 0.309 129 F C -1.125 174.595 175.800 -0.133 0.000 1.129 129 F CA -1.243 56.683 58.000 -0.124 0.000 0.948 129 F CB 2.049 40.926 39.000 -0.204 0.000 1.315 129 F HN 0.647 nan 8.300 nan 0.000 0.447 130 Q N 2.291 122.219 119.800 0.214 0.000 2.340 130 Q HA 0.658 4.998 4.340 -0.000 0.000 0.268 130 Q C -1.793 174.302 176.000 0.158 0.000 1.031 130 Q CA -1.018 54.808 55.803 0.038 0.000 0.804 130 Q CB 2.485 31.285 28.738 0.103 0.000 1.286 130 Q HN 0.797 nan 8.270 nan 0.000 0.448 131 V N 6.334 126.307 119.914 0.099 0.000 2.508 131 V HA 0.044 4.164 4.120 -0.000 0.000 0.281 131 V C 0.968 177.079 176.094 0.028 0.000 1.041 131 V CA 0.298 62.653 62.300 0.091 0.000 1.016 131 V CB 0.773 32.629 31.823 0.054 0.000 0.984 131 V HN 0.890 nan 8.190 nan 0.000 0.478 132 L N 3.316 124.552 121.223 0.022 0.000 2.470 132 L HA 0.115 4.455 4.340 -0.000 0.000 0.219 132 L C 1.455 178.302 176.870 -0.039 0.000 1.071 132 L CA 0.315 55.153 54.840 -0.002 0.000 0.850 132 L CB 0.070 42.133 42.059 0.008 0.000 1.040 132 L HN 0.790 nan 8.230 nan 0.000 0.475 133 S N -1.323 114.340 115.700 -0.062 0.000 2.686 133 S HA 0.147 4.617 4.470 -0.000 0.000 0.270 133 S C 0.578 175.073 174.600 -0.176 0.000 1.194 133 S CA -0.681 57.441 58.200 -0.129 0.000 0.990 133 S CB 1.001 64.109 63.200 -0.153 0.000 1.029 133 S HN -0.004 nan 8.310 nan 0.000 0.560 134 D N 0.141 120.354 120.400 -0.312 0.000 2.178 134 D HA 0.157 4.797 4.640 -0.000 0.000 0.202 134 D C 0.251 176.415 176.300 -0.228 0.000 0.974 134 D CA 1.308 55.124 54.000 -0.306 0.000 0.841 134 D CB -0.244 40.319 40.800 -0.395 0.000 0.953 134 D HN 0.589 nan 8.370 nan 0.000 0.478 135 F N -2.546 117.359 119.950 -0.074 0.000 2.711 135 F HA 0.622 5.149 4.527 -0.000 0.000 0.313 135 F C -0.884 174.806 175.800 -0.183 0.000 1.141 135 F CA -1.470 56.395 58.000 -0.225 0.000 0.941 135 F CB 1.513 40.307 39.000 -0.342 0.000 1.349 135 F HN -0.314 nan 8.300 nan 0.000 0.464 136 V N 0.519 120.390 119.914 -0.073 0.000 3.048 136 V HA 0.843 4.962 4.120 -0.000 0.000 0.303 136 V C -1.544 174.606 176.094 0.092 0.000 1.214 136 V CA -0.613 61.721 62.300 0.057 0.000 0.984 136 V CB 1.966 33.810 31.823 0.035 0.000 1.054 136 V HN 1.480 nan 8.190 nan 0.000 0.430 137 A N 5.306 128.315 122.820 0.316 0.000 2.256 137 A HA 0.704 5.024 4.320 -0.000 0.000 0.317 137 A C -1.332 176.423 177.584 0.285 0.000 1.318 137 A CA -0.307 51.975 52.037 0.409 0.000 0.894 137 A CB 0.277 19.526 19.000 0.415 0.000 1.165 137 A HN 1.224 nan 8.150 nan 0.000 0.525 138 Y N 2.966 123.333 120.300 0.110 0.000 2.369 138 Y HA 0.534 5.083 4.550 -0.000 0.000 0.337 138 Y C 0.208 176.210 175.900 0.170 0.000 0.961 138 Y CA -0.109 58.002 58.100 0.020 0.000 1.186 138 Y CB 1.231 39.564 38.460 -0.213 0.000 1.139 138 Y HN 0.553 nan 8.280 nan 0.000 0.494 139 S N 6.923 122.634 115.700 0.017 0.000 2.473 139 S HA 0.654 5.124 4.470 -0.000 0.000 0.307 139 S C -1.510 173.135 174.600 0.076 0.000 1.094 139 S CA -0.376 57.874 58.200 0.084 0.000 1.070 139 S CB 0.279 63.519 63.200 0.067 0.000 1.019 139 S HN 0.691 nan 8.310 nan 0.000 0.480 140 Y N 2.248 122.545 120.300 -0.006 0.000 2.562 140 Y HA 0.760 5.310 4.550 -0.000 0.000 0.345 140 Y C -1.660 174.307 175.900 0.111 0.000 1.045 140 Y CA -1.455 56.654 58.100 0.016 0.000 1.028 140 Y CB 0.928 39.394 38.460 0.010 0.000 1.297 140 Y HN 0.424 nan 8.280 nan 0.000 0.463 141 L N 4.328 125.719 121.223 0.281 0.000 2.317 141 L HA 0.826 5.166 4.340 -0.000 0.000 0.281 141 L C -0.390 176.725 176.870 0.408 0.000 1.024 141 L CA -1.296 53.685 54.840 0.235 0.000 0.810 141 L CB 1.800 43.954 42.059 0.158 0.000 1.240 141 L HN 0.758 nan 8.230 nan 0.000 0.427 142 V N -0.262 119.807 119.914 0.260 0.000 3.102 142 V HA 0.586 4.705 4.120 -0.000 0.000 0.312 142 V C -0.406 175.559 176.094 -0.215 0.000 1.135 142 V CA -0.734 61.657 62.300 0.151 0.000 1.022 142 V CB 2.110 33.887 31.823 -0.077 0.000 1.056 142 V HN 0.865 nan 8.190 nan 0.000 0.436 143 N N -0.072 118.325 118.700 -0.504 0.000 2.338 143 N HA 0.353 5.093 4.740 -0.000 0.000 0.251 143 N C -0.665 174.479 175.510 -0.610 0.000 1.199 143 N CA -0.118 52.464 53.050 -0.779 0.000 0.879 143 N CB 0.438 38.107 38.487 -1.363 0.000 1.159 143 N HN 0.829 nan 8.380 nan 0.000 0.514 144 D N -0.276 119.715 120.400 -0.682 0.000 2.615 144 D HA 0.341 4.981 4.640 -0.000 0.000 0.267 144 D C -1.377 174.375 176.300 -0.914 0.000 1.236 144 D CA -0.407 53.152 54.000 -0.735 0.000 0.839 144 D CB 1.453 42.111 40.800 -0.237 0.000 1.380 144 D HN 0.007 nan 8.370 nan 0.000 0.433 145 Y N -0.125 119.991 120.300 -0.307 0.000 2.387 145 Y HA 0.341 4.891 4.550 0.000 0.000 0.336 145 Y C 0.050 175.875 175.900 -0.125 0.000 1.067 145 Y CA -1.288 56.674 58.100 -0.230 0.000 1.114 145 Y CB 1.217 39.633 38.460 -0.073 0.000 1.208 145 Y HN 0.338 nan 8.280 nan 0.000 0.458 146 W N 3.165 124.454 121.300 -0.019 0.000 2.295 146 W HA 0.388 5.049 4.660 0.001 0.000 0.335 146 W C -0.664 175.980 176.519 0.210 0.000 1.351 146 W CA 0.300 57.749 57.345 0.174 0.000 1.273 146 W CB 0.229 29.809 29.460 0.200 0.000 1.214 146 W HN 0.530 nan 8.180 nan 0.000 0.563 147 A N 6.118 128.670 122.820 -0.446 0.000 2.547 147 A HA 0.329 4.649 4.320 -0.000 0.000 0.297 147 A C -0.031 177.098 177.584 -0.757 0.000 1.056 147 A CA -0.754 51.023 52.037 -0.434 0.000 0.688 147 A CB 1.057 20.012 19.000 -0.076 0.000 1.282 147 A HN 0.747 nan 8.150 nan 0.000 0.400 148 L N 0.951 121.833 121.223 -0.568 0.000 2.079 148 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 148 L C 2.669 179.422 176.870 -0.195 0.000 1.081 148 L CA 2.121 56.745 54.840 -0.359 0.000 0.752 148 L CB -0.191 41.802 42.059 -0.111 0.000 0.896 148 L HN 1.013 nan 8.230 nan 0.000 0.433 149 E N 0.392 120.518 120.200 -0.123 0.000 2.338 149 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 149 E C 1.954 178.536 176.600 -0.029 0.000 1.007 149 E CA 0.942 57.310 56.400 -0.052 0.000 0.849 149 E CB -0.176 29.513 29.700 -0.019 0.000 0.774 149 E HN 0.563 nan 8.360 nan 0.000 0.506 150 L N 0.237 121.439 121.223 -0.036 0.000 2.529 150 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 150 L C 2.187 179.140 176.870 0.138 0.000 1.113 150 L CA -0.013 54.864 54.840 0.061 0.000 0.861 150 L CB -0.017 42.133 42.059 0.151 0.000 1.012 150 L HN -0.055 nan 8.230 nan 0.000 0.461 151 K N 0.698 121.093 120.400 -0.009 0.000 2.103 151 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 151 K C -0.449 176.159 176.600 0.013 0.000 1.048 151 K CA 1.381 57.590 56.287 -0.130 0.000 0.930 151 K CB -1.421 30.932 32.500 -0.245 0.000 0.716 151 K HN 0.279 nan 8.250 nan 0.000 0.444 152 P HA -0.057 nan 4.420 nan 0.000 0.234 152 P C 0.366 177.701 177.300 0.060 0.000 1.167 152 P CA 1.082 64.206 63.100 0.040 0.000 0.763 152 P CB 0.023 31.735 31.700 0.020 0.000 0.835 153 K N -2.425 118.029 120.400 0.091 0.000 2.374 153 K HA 0.094 4.414 4.320 -0.000 0.000 0.196 153 K C 0.069 176.655 176.600 -0.023 0.000 1.023 153 K CA -0.123 56.177 56.287 0.022 0.000 1.103 153 K CB 0.046 32.534 32.500 -0.020 0.000 0.848 153 K HN 0.134 nan 8.250 nan 0.000 0.528 154 Y N 1.173 121.343 120.300 -0.217 0.000 2.314 154 Y HA 0.354 4.904 4.550 -0.000 0.000 0.334 154 Y C 0.518 176.176 175.900 -0.403 0.000 1.266 154 Y CA -1.083 56.777 58.100 -0.400 0.000 1.391 154 Y CB 0.822 39.011 38.460 -0.452 0.000 1.306 154 Y HN -0.045 nan 8.280 nan 0.000 0.558 155 A N 2.264 124.815 122.820 -0.448 0.000 2.498 155 A HA 0.880 5.199 4.320 -0.000 0.000 0.298 155 A C -1.812 175.365 177.584 -0.677 0.000 1.075 155 A CA -0.617 51.209 52.037 -0.353 0.000 0.714 155 A CB 0.948 19.878 19.000 -0.116 0.000 1.299 155 A HN 0.528 nan 8.150 nan 0.000 0.407 156 F N -0.143 119.793 119.950 -0.024 0.000 2.599 156 F HA 0.738 5.265 4.527 0.000 0.000 0.311 156 F C -0.151 175.620 175.800 -0.049 0.000 1.076 156 F CA -0.918 56.992 58.000 -0.149 0.000 0.937 156 F CB 2.385 41.019 39.000 -0.610 0.000 1.282 156 F HN 0.493 nan 8.300 nan 0.000 0.460 157 V N 2.017 122.035 119.914 0.173 0.000 2.888 157 V HA 0.411 4.531 4.120 -0.000 0.000 0.309 157 V C -1.023 175.208 176.094 0.229 0.000 1.114 157 V CA -0.755 61.655 62.300 0.183 0.000 0.940 157 V CB 2.017 33.897 31.823 0.095 0.000 1.021 157 V HN 0.826 nan 8.190 nan 0.000 0.426 158 N N 3.949 122.796 118.700 0.246 0.000 2.447 158 N HA 0.004 4.744 4.740 -0.000 0.000 0.263 158 N C 0.968 176.525 175.510 0.078 0.000 1.226 158 N CA 0.741 53.926 53.050 0.225 0.000 0.906 158 N CB 0.786 39.407 38.487 0.224 0.000 1.060 158 N HN 0.871 nan 8.380 nan 0.000 0.468 159 Y N 2.925 123.276 120.300 0.086 0.000 2.315 159 Y HA -0.047 4.503 4.550 -0.000 0.000 0.288 159 Y C 1.474 177.462 175.900 0.147 0.000 1.154 159 Y CA 1.301 59.469 58.100 0.114 0.000 1.229 159 Y CB -0.144 38.227 38.460 -0.147 0.000 0.980 159 Y HN 0.474 nan 8.280 nan 0.000 0.540 160 A N -0.004 122.319 122.820 -0.829 0.000 2.423 160 A HA 0.100 4.420 4.320 -0.000 0.000 0.246 160 A C 0.084 177.362 177.584 -0.509 0.000 1.278 160 A CA 0.011 51.629 52.037 -0.699 0.000 0.903 160 A CB -0.408 18.010 19.000 -0.971 0.000 0.997 160 A HN 0.387 nan 8.150 nan 0.000 0.510 161 D N 1.606 121.595 120.400 -0.684 0.000 2.368 161 D HA 0.073 4.713 4.640 -0.000 0.000 0.268 161 D C -1.300 174.720 176.300 -0.466 0.000 1.298 161 D CA -1.595 51.776 54.000 -1.047 0.000 0.938 161 D CB 1.092 41.265 40.800 -1.045 0.000 1.101 161 D HN 0.172 nan 8.370 nan 0.000 0.509 162 P HA -0.095 nan 4.420 nan 0.000 0.233 162 P C 0.992 178.223 177.300 -0.115 0.000 1.167 162 P CA 0.475 63.487 63.100 -0.147 0.000 0.770 162 P CB 0.083 31.739 31.700 -0.072 0.000 0.837 163 S N -1.030 114.591 115.700 -0.132 0.000 2.522 163 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 163 S C 0.982 175.526 174.600 -0.093 0.000 0.986 163 S CA -0.133 58.019 58.200 -0.080 0.000 0.929 163 S CB -1.116 62.061 63.200 -0.039 0.000 0.769 163 S HN 0.051 nan 8.310 nan 0.000 0.529 164 L N 2.401 123.543 121.223 -0.134 0.000 2.453 164 L HA 0.204 4.544 4.340 -0.000 0.000 0.272 164 L C 0.490 177.286 176.870 -0.122 0.000 1.182 164 L CA -0.221 54.542 54.840 -0.129 0.000 0.858 164 L CB 0.257 42.231 42.059 -0.142 0.000 1.120 164 L HN 0.140 nan 8.230 nan 0.000 0.474 165 D N 4.781 125.113 120.400 -0.112 0.000 2.801 165 D HA 0.271 4.911 4.640 -0.000 0.000 0.232 165 D C -0.407 175.805 176.300 -0.147 0.000 1.128 165 D CA -0.011 53.926 54.000 -0.105 0.000 1.003 165 D CB -0.342 40.415 40.800 -0.072 0.000 1.110 165 D HN 0.344 nan 8.370 nan 0.000 0.477 166 I N -2.750 117.698 120.570 -0.203 0.000 3.095 166 I HA 0.610 4.780 4.170 -0.000 0.000 0.310 166 I C -1.195 174.718 176.117 -0.340 0.000 1.196 166 I CA -1.070 60.032 61.300 -0.330 0.000 0.985 166 I CB 2.315 40.017 38.000 -0.497 0.000 1.250 166 I HN -0.392 nan 8.210 nan 0.000 0.446 167 K N 3.522 123.673 120.400 -0.416 0.000 2.507 167 K HA 0.387 4.707 4.320 -0.000 0.000 0.251 167 K C -2.000 174.387 176.600 -0.355 0.000 0.943 167 K CA -0.193 55.919 56.287 -0.291 0.000 0.794 167 K CB 1.979 34.390 32.500 -0.147 0.000 1.188 167 K HN 0.709 nan 8.250 nan 0.000 0.428 168 W N 1.648 122.921 121.300 -0.045 0.000 2.381 168 W HA 0.302 4.962 4.660 -0.000 0.000 0.329 168 W C 1.616 178.115 176.519 -0.035 0.000 1.157 168 W CA -0.529 56.792 57.345 -0.040 0.000 1.240 168 W CB 0.925 30.378 29.460 -0.012 0.000 1.199 168 W HN 0.603 nan 8.180 nan 0.000 0.579 169 E N 0.795 121.139 120.200 0.239 0.000 2.107 169 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 169 E C 0.341 176.996 176.600 0.092 0.000 0.982 169 E CA 1.133 57.602 56.400 0.115 0.000 0.809 169 E CB 0.096 29.845 29.700 0.081 0.000 0.756 169 E HN 0.534 nan 8.360 nan 0.000 0.459 170 N N -0.236 118.522 118.700 0.097 0.000 2.377 170 N HA 0.120 4.860 4.740 -0.000 0.000 0.259 170 N C 0.876 176.408 175.510 0.036 0.000 1.332 170 N CA -0.148 52.930 53.050 0.046 0.000 0.877 170 N CB 0.727 39.222 38.487 0.013 0.000 1.299 170 N HN -0.039 nan 8.380 nan 0.000 0.501 171 L N 1.118 122.389 121.223 0.079 0.000 2.119 171 L HA -0.383 3.957 4.340 -0.000 0.000 0.226 171 L C 2.243 179.133 176.870 0.033 0.000 1.093 171 L CA 1.924 56.805 54.840 0.069 0.000 0.806 171 L CB -0.073 42.065 42.059 0.131 0.000 0.902 171 L HN 0.388 nan 8.230 nan 0.000 0.444 172 E N -0.523 119.694 120.200 0.028 0.000 2.097 172 E HA -0.268 4.082 4.350 -0.000 0.000 0.196 172 E C 1.540 178.138 176.600 -0.003 0.000 1.000 172 E CA 1.847 58.256 56.400 0.014 0.000 0.804 172 E CB -0.032 29.676 29.700 0.012 0.000 0.740 172 E HN 0.661 nan 8.360 nan 0.000 0.454 173 E N -0.230 119.961 120.200 -0.014 0.000 2.463 173 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 173 E C -0.310 176.252 176.600 -0.064 0.000 1.041 173 E CA -0.204 56.178 56.400 -0.031 0.000 0.879 173 E CB 0.831 30.515 29.700 -0.025 0.000 0.997 173 E HN 0.190 nan 8.360 nan 0.000 0.478 174 A N 2.086 124.854 122.820 -0.087 0.000 2.546 174 A HA -0.018 4.302 4.320 -0.000 0.000 0.243 174 A C 0.254 177.729 177.584 -0.182 0.000 1.063 174 A CA 0.245 52.177 52.037 -0.175 0.000 0.757 174 A CB 0.242 19.084 19.000 -0.262 0.000 0.991 174 A HN 0.015 nan 8.150 nan 0.000 0.503 175 E N 2.080 122.155 120.200 -0.208 0.000 2.055 175 E HA 0.418 4.768 4.350 -0.000 0.000 0.274 175 E C -0.991 175.451 176.600 -0.263 0.000 0.949 175 E CA -0.143 56.145 56.400 -0.186 0.000 0.775 175 E CB 1.252 30.870 29.700 -0.137 0.000 1.097 175 E HN 0.335 nan 8.360 nan 0.000 0.404 176 V N 1.962 121.720 119.914 -0.260 0.000 2.735 176 V HA 0.252 4.372 4.120 -0.000 0.000 0.310 176 V C 0.507 176.479 176.094 -0.202 0.000 1.061 176 V CA -0.988 61.114 62.300 -0.331 0.000 0.913 176 V CB 2.097 33.623 31.823 -0.496 0.000 1.005 176 V HN 0.708 nan 8.190 nan 0.000 0.428 177 S N 2.087 117.676 115.700 -0.185 0.000 2.576 177 S HA 0.141 4.611 4.470 -0.000 0.000 0.272 177 S C 0.851 175.385 174.600 -0.109 0.000 1.352 177 S CA 0.049 58.176 58.200 -0.121 0.000 1.021 177 S CB 0.697 63.840 63.200 -0.094 0.000 0.887 177 S HN 0.766 nan 8.310 nan 0.000 0.542 178 E N 1.322 121.467 120.200 -0.092 0.000 2.077 178 E HA -0.097 4.253 4.350 -0.000 0.000 0.193 178 E C 2.388 178.908 176.600 -0.133 0.000 0.989 178 E CA 1.225 57.571 56.400 -0.090 0.000 0.800 178 E CB -0.494 29.162 29.700 -0.074 0.000 0.746 178 E HN 0.816 nan 8.360 nan 0.000 0.452 179 A N 1.602 124.323 122.820 -0.165 0.000 1.883 179 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 179 A C 1.708 179.003 177.584 -0.483 0.000 1.186 179 A CA 1.944 53.807 52.037 -0.289 0.000 0.624 179 A CB -0.473 18.383 19.000 -0.240 0.000 0.822 179 A HN 0.114 nan 8.150 nan 0.000 0.444 180 D N -0.360 119.880 120.400 -0.266 0.000 2.219 180 D HA -0.085 4.555 4.640 -0.000 0.000 0.205 180 D C 1.808 178.114 176.300 0.010 0.000 0.970 180 D CA 0.788 54.715 54.000 -0.121 0.000 0.851 180 D CB -0.216 40.584 40.800 -0.001 0.000 0.943 180 D HN 0.441 nan 8.370 nan 0.000 0.488 181 E N 0.352 120.545 120.200 -0.010 0.000 2.204 181 E HA -0.049 4.301 4.350 -0.000 0.000 0.194 181 E C 1.231 177.850 176.600 0.032 0.000 0.989 181 E CA 0.451 56.909 56.400 0.097 0.000 0.824 181 E CB -0.077 29.648 29.700 0.040 0.000 0.756 181 E HN 0.430 nan 8.360 nan 0.000 0.477 182 N N 0.199 118.837 118.700 -0.104 0.000 2.236 182 N HA -0.028 4.712 4.740 -0.000 0.000 0.196 182 N C 0.023 175.507 175.510 -0.044 0.000 1.114 182 N CA -0.048 52.946 53.050 -0.093 0.000 0.859 182 N CB 0.438 38.842 38.487 -0.138 0.000 0.982 182 N HN 0.144 nan 8.380 nan 0.000 0.493 183 H N 1.729 120.845 119.070 0.076 0.000 2.852 183 H HA 0.136 4.692 4.556 0.000 0.000 0.362 183 H C -1.929 173.509 175.328 0.184 0.000 1.122 183 H CA -1.081 55.032 56.048 0.108 0.000 1.419 183 H CB -0.007 29.863 29.762 0.180 0.000 1.401 183 H HN 0.054 nan 8.280 nan 0.000 0.609 184 P HA 0.000 nan 4.420 nan 0.000 0.272 184 P C -0.043 177.514 177.300 0.428 0.000 1.223 184 P CA -0.115 63.161 63.100 0.293 0.000 0.784 184 P CB 0.385 32.222 31.700 0.229 0.000 0.923 185 F N 0.938 120.940 119.950 0.087 0.000 2.440 185 F HA 0.072 4.599 4.527 -0.000 0.000 0.323 185 F C 1.852 177.706 175.800 0.090 0.000 1.192 185 F CA -0.460 57.582 58.000 0.070 0.000 1.252 185 F CB -0.511 38.514 39.000 0.043 0.000 1.214 185 F HN 0.193 nan 8.300 nan 0.000 0.578 186 L N 2.204 123.552 121.223 0.208 0.000 2.079 186 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 186 L C 2.467 179.480 176.870 0.238 0.000 1.081 186 L CA 1.820 56.762 54.840 0.170 0.000 0.752 186 L CB -0.857 41.237 42.059 0.059 0.000 0.896 186 L HN 0.718 nan 8.230 nan 0.000 0.433 187 K N -1.016 119.514 120.400 0.216 0.000 2.218 187 K HA -0.220 4.100 4.320 -0.000 0.000 0.205 187 K C 0.791 177.483 176.600 0.152 0.000 1.046 187 K CA 1.940 58.334 56.287 0.179 0.000 0.933 187 K CB -0.248 32.344 32.500 0.154 0.000 0.728 187 K HN 0.432 nan 8.250 nan 0.000 0.454 188 D N 0.742 121.244 120.400 0.169 0.000 2.369 188 D HA 0.058 4.698 4.640 -0.000 0.000 0.211 188 D C -0.383 176.002 176.300 0.141 0.000 1.077 188 D CA 0.066 54.144 54.000 0.130 0.000 0.842 188 D CB 0.733 41.601 40.800 0.114 0.000 0.947 188 D HN -0.035 nan 8.370 nan 0.000 0.509 189 V N 1.616 121.641 119.914 0.186 0.000 2.432 189 V HA 0.086 4.206 4.120 -0.000 0.000 0.275 189 V C 0.527 176.700 176.094 0.133 0.000 1.043 189 V CA -0.782 61.635 62.300 0.196 0.000 0.925 189 V CB 1.772 33.760 31.823 0.276 0.000 0.985 189 V HN -0.119 nan 8.190 nan 0.000 0.466 190 K N 6.695 127.139 120.400 0.073 0.000 2.312 190 K HA 0.323 4.643 4.320 -0.000 0.000 0.287 190 K C -2.400 174.187 176.600 -0.022 0.000 1.062 190 K CA -1.463 54.818 56.287 -0.010 0.000 0.934 190 K CB 0.785 33.284 32.500 -0.001 0.000 1.027 190 K HN 0.396 nan 8.250 nan 0.000 0.478 191 P HA -0.048 nan 4.420 nan 0.000 0.266 191 P C -0.877 176.406 177.300 -0.028 0.000 1.195 191 P CA 0.110 63.128 63.100 -0.136 0.000 0.768 191 P CB 0.428 31.867 31.700 -0.435 0.000 0.838 192 L N 3.736 124.982 121.223 0.038 0.000 2.331 192 L HA 0.269 4.609 4.340 -0.000 0.000 0.278 192 L C 1.294 178.164 176.870 -0.001 0.000 1.106 192 L CA -0.394 54.450 54.840 0.007 0.000 0.824 192 L CB 0.231 42.288 42.059 -0.003 0.000 1.142 192 L HN 0.259 nan 8.230 nan 0.000 0.443 193 R N 2.225 122.716 120.500 -0.014 0.000 2.539 193 R HA 0.069 4.409 4.340 -0.000 0.000 0.275 193 R C 0.910 177.205 176.300 -0.009 0.000 1.077 193 R CA -0.607 55.486 56.100 -0.013 0.000 1.097 193 R CB 0.836 31.127 30.300 -0.016 0.000 1.018 193 R HN 0.522 nan 8.270 nan 0.000 0.483 194 K N 1.181 121.578 120.400 -0.004 0.000 2.442 194 K HA -0.138 4.182 4.320 -0.000 0.000 0.198 194 K C 1.348 177.946 176.600 -0.003 0.000 1.042 194 K CA 1.398 57.684 56.287 -0.002 0.000 0.958 194 K CB 0.054 32.556 32.500 0.004 0.000 0.766 194 K HN 0.641 nan 8.250 nan 0.000 0.474 195 E N 0.570 120.767 120.200 -0.005 0.000 2.033 195 E HA -0.158 4.192 4.350 -0.000 0.000 0.189 195 E C 0.186 176.781 176.600 -0.008 0.000 0.979 195 E CA 1.195 57.593 56.400 -0.004 0.000 0.802 195 E CB -0.329 29.369 29.700 -0.004 0.000 0.763 195 E HN 0.302 nan 8.360 nan 0.000 0.449 196 D N 1.156 121.548 120.400 -0.013 0.000 2.795 196 D HA 0.239 4.879 4.640 -0.000 0.000 0.335 196 D C -0.101 176.179 176.300 -0.034 0.000 1.262 196 D CA -0.299 53.689 54.000 -0.020 0.000 0.885 196 D CB 0.141 40.933 40.800 -0.014 0.000 1.047 196 D HN 0.247 nan 8.370 nan 0.000 0.500 197 L N 0.000 121.198 121.223 -0.042 0.000 2.949 197 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 197 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 197 L CB 0.000 42.036 42.059 -0.039 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502