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 2glv_1_D DATA FIRST_RESID 9 DATA SEQUENCE QSQFFIEHIL QILPHRYPML LVDRITELQA NQKIVAYKNI TFNEDVFNGH DATA SEQUENCE FPNKPIFPGV LIVEGMAQSG GFLAFTSLWG FDPEIAKTKI VAFMTIDKVK DATA SEQUENCE FRIPVTPGDR LEYHLEVLKH KGMIWQVGGT AQVDGKVVAE AELKAMIAER DATA SEQUENCE E 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 9 Q HA 0.000 nan 4.340 nan 0.000 0.214 9 Q C 0.000 175.971 176.000 -0.048 0.000 1.003 9 Q CA 0.000 55.675 55.803 -0.214 0.000 1.022 9 Q CB 0.000 28.251 28.738 -0.811 0.000 1.108 10 S N -0.333 115.299 115.700 -0.114 0.000 2.492 10 S HA 0.115 4.486 4.470 -0.166 0.000 0.218 10 S C 0.268 174.862 174.600 -0.010 0.000 1.016 10 S CA 0.117 58.330 58.200 0.022 0.000 0.916 10 S CB 0.381 63.578 63.200 -0.005 0.000 0.791 10 S HN 0.482 nan 8.310 nan 0.000 0.513 11 Q N -0.100 119.530 119.800 -0.284 0.000 2.375 11 Q HA 0.668 4.909 4.340 -0.166 0.000 0.271 11 Q C -1.949 173.599 176.000 -0.754 0.000 1.074 11 Q CA -0.594 54.998 55.803 -0.351 0.000 0.808 11 Q CB 1.996 30.514 28.738 -0.365 0.000 1.327 11 Q HN 0.373 nan 8.270 nan 0.000 0.441 12 F N 0.804 120.373 119.950 -0.635 0.000 2.588 12 F HA 0.540 4.971 4.527 -0.160 0.000 0.310 12 F C -0.716 174.668 175.800 -0.694 0.000 1.082 12 F CA -0.663 56.930 58.000 -0.678 0.000 0.929 12 F CB 1.236 39.972 39.000 -0.440 0.000 1.254 12 F HN 0.413 nan 8.300 nan 0.000 0.455 13 F N 1.504 121.607 119.950 0.254 0.000 2.518 13 F HA 0.412 4.840 4.527 -0.165 0.000 0.338 13 F C 1.394 177.340 175.800 0.242 0.000 1.065 13 F CA -0.760 57.365 58.000 0.209 0.000 1.012 13 F CB 0.443 39.549 39.000 0.176 0.000 1.297 13 F HN 0.386 nan 8.300 nan 0.000 0.489 14 I N 1.192 121.928 120.570 0.277 0.000 2.300 14 I HA -0.264 3.807 4.170 -0.166 0.000 0.252 14 I C 2.112 178.327 176.117 0.164 0.000 1.119 14 I CA 1.621 63.011 61.300 0.151 0.000 1.384 14 I CB -0.464 37.591 38.000 0.091 0.000 1.062 14 I HN 0.504 nan 8.210 nan 0.000 0.426 15 E N -0.005 120.289 120.200 0.156 0.000 2.058 15 E HA -0.275 3.976 4.350 -0.166 0.000 0.194 15 E C 2.165 178.813 176.600 0.080 0.000 0.997 15 E CA 2.153 58.570 56.400 0.028 0.000 0.801 15 E CB -0.732 28.888 29.700 -0.133 0.000 0.746 15 E HN 0.694 nan 8.360 nan 0.000 0.450 16 H N 0.642 119.941 119.070 0.382 0.000 2.326 16 H HA 0.020 4.476 4.556 -0.167 0.000 0.301 16 H C 2.324 177.941 175.328 0.481 0.000 1.081 16 H CA 1.187 57.616 56.048 0.635 0.000 1.334 16 H CB -0.424 29.830 29.762 0.820 0.000 1.385 16 H HN 0.089 nan 8.280 nan 0.000 0.504 17 I N 0.423 121.246 120.570 0.422 0.000 2.248 17 I HA -0.272 3.799 4.170 -0.166 0.000 0.248 17 I C 1.919 178.144 176.117 0.180 0.000 1.107 17 I CA 1.240 62.692 61.300 0.254 0.000 1.373 17 I CB -0.331 37.696 38.000 0.046 0.000 1.055 17 I HN 0.209 nan 8.210 nan 0.000 0.418 18 L N -0.084 121.220 121.223 0.135 0.000 2.141 18 L HA -0.215 4.025 4.340 -0.166 0.000 0.209 18 L C 2.587 179.467 176.870 0.016 0.000 1.094 18 L CA 1.327 56.206 54.840 0.066 0.000 0.763 18 L CB -0.416 41.674 42.059 0.051 0.000 0.908 18 L HN 0.332 nan 8.230 nan 0.000 0.437 19 Q N -0.737 119.084 119.800 0.035 0.000 2.137 19 Q HA -0.101 4.139 4.340 -0.166 0.000 0.198 19 Q C 2.099 177.957 176.000 -0.237 0.000 0.960 19 Q CA 0.878 56.625 55.803 -0.094 0.000 0.847 19 Q CB 0.291 28.973 28.738 -0.095 0.000 0.915 19 Q HN 0.392 nan 8.270 nan 0.000 0.448 20 I N 0.546 121.024 120.570 -0.153 0.000 2.260 20 I HA -0.046 4.024 4.170 -0.166 0.000 0.237 20 I C 1.212 177.085 176.117 -0.406 0.000 1.075 20 I CA 0.731 61.811 61.300 -0.367 0.000 1.376 20 I CB -0.882 37.033 38.000 -0.141 0.000 1.107 20 I HN 0.135 nan 8.210 nan 0.000 0.420 21 L N 2.977 124.145 121.223 -0.092 0.000 2.456 21 L HA 0.035 4.276 4.340 -0.166 0.000 0.272 21 L C -1.084 175.738 176.870 -0.081 0.000 1.189 21 L CA -0.787 54.039 54.840 -0.023 0.000 0.846 21 L CB 0.093 42.262 42.059 0.183 0.000 1.111 21 L HN 0.080 nan 8.230 nan 0.000 0.475 22 P HA -0.026 nan 4.420 nan 0.000 0.235 22 P C 0.052 177.249 177.300 -0.171 0.000 1.177 22 P CA 0.481 63.450 63.100 -0.217 0.000 0.785 22 P CB 0.172 31.686 31.700 -0.309 0.000 0.885 23 H N 0.429 119.460 119.070 -0.066 0.000 2.771 23 H HA 0.348 4.803 4.556 -0.168 0.000 0.364 23 H C 1.084 176.401 175.328 -0.019 0.000 1.133 23 H CA 0.521 56.547 56.048 -0.038 0.000 1.423 23 H CB 0.365 30.110 29.762 -0.027 0.000 1.425 23 H HN -0.098 nan 8.280 nan 0.000 0.606 24 R N 0.260 120.834 120.500 0.123 0.000 2.810 24 R HA 0.183 4.424 4.340 -0.166 0.000 0.266 24 R C -1.157 175.215 176.300 0.120 0.000 1.061 24 R CA -1.248 54.914 56.100 0.104 0.000 0.943 24 R CB 0.725 31.067 30.300 0.070 0.000 1.237 24 R HN 0.652 nan 8.270 nan 0.000 0.459 25 Y N 3.848 124.159 120.300 0.018 0.000 2.610 25 Y HA 0.156 4.606 4.550 -0.166 0.000 0.332 25 Y C -1.173 174.728 175.900 0.002 0.000 1.201 25 Y CA -0.771 57.335 58.100 0.010 0.000 1.465 25 Y CB 0.614 39.078 38.460 0.006 0.000 1.283 25 Y HN 0.283 nan 8.280 nan 0.000 0.563 26 P HA 0.170 nan 4.420 nan 0.000 0.231 26 P C -0.581 176.511 177.300 -0.346 0.000 1.833 26 P CA 0.107 62.674 63.100 -0.887 0.000 1.023 26 P CB 0.298 31.315 31.700 -1.138 0.000 1.643 27 M N -0.064 119.451 119.600 -0.142 0.000 2.414 27 M HA 0.202 4.582 4.480 -0.166 0.000 0.357 27 M C -0.187 176.116 176.300 0.006 0.000 1.059 27 M CA -0.634 54.637 55.300 -0.048 0.000 0.959 27 M CB 0.511 33.118 32.600 0.012 0.000 1.522 27 M HN 0.011 nan 8.290 nan 0.000 0.551 28 L N 2.145 123.378 121.223 0.016 0.000 2.270 28 L HA 0.409 4.649 4.340 -0.166 0.000 0.286 28 L C -0.197 176.676 176.870 0.005 0.000 1.059 28 L CA 0.305 55.149 54.840 0.008 0.000 0.839 28 L CB 0.158 42.257 42.059 0.065 0.000 1.221 28 L HN 0.238 nan 8.230 nan 0.000 0.431 29 L N 6.026 127.237 121.223 -0.020 0.000 3.094 29 L HA 0.420 4.660 4.340 -0.166 0.000 0.254 29 L C -0.634 176.307 176.870 0.117 0.000 1.298 29 L CA -0.268 54.617 54.840 0.076 0.000 1.050 29 L CB 0.244 42.391 42.059 0.146 0.000 1.420 29 L HN 0.293 nan 8.230 nan 0.000 0.548 30 V N -0.862 119.073 119.914 0.035 0.000 2.623 30 V HA 0.275 4.296 4.120 -0.166 0.000 0.304 30 V C -0.258 175.776 176.094 -0.099 0.000 1.054 30 V CA -0.485 61.823 62.300 0.014 0.000 0.882 30 V CB 2.353 34.167 31.823 -0.015 0.000 1.002 30 V HN 0.123 nan 8.190 nan 0.000 0.424 31 D N 2.559 122.829 120.400 -0.216 0.000 2.369 31 D HA 0.158 4.699 4.640 -0.166 0.000 0.231 31 D C 0.822 176.932 176.300 -0.318 0.000 0.967 31 D CA 0.530 54.386 54.000 -0.240 0.000 0.905 31 D CB 0.897 41.540 40.800 -0.262 0.000 1.044 31 D HN 0.417 nan 8.370 nan 0.000 0.487 32 R N -0.088 120.060 120.500 -0.587 0.000 2.771 32 R HA 0.586 4.826 4.340 -0.166 0.000 0.274 32 R C -1.506 174.505 176.300 -0.481 0.000 0.987 32 R CA -0.556 55.224 56.100 -0.532 0.000 0.908 32 R CB 1.992 31.947 30.300 -0.574 0.000 1.213 32 R HN -0.164 nan 8.270 nan 0.000 0.468 33 I N 2.399 122.735 120.570 -0.390 0.000 2.406 33 I HA 0.218 4.288 4.170 -0.166 0.000 0.290 33 I C 1.015 177.022 176.117 -0.183 0.000 0.999 33 I CA -0.353 60.777 61.300 -0.284 0.000 1.124 33 I CB 2.260 40.035 38.000 -0.376 0.000 1.289 33 I HN 0.856 nan 8.210 nan 0.000 0.441 34 T N 0.843 115.349 114.554 -0.079 0.000 3.034 34 T HA 0.306 4.556 4.350 -0.166 0.000 0.248 34 T C 0.523 175.214 174.700 -0.015 0.000 1.040 34 T CA 0.091 62.166 62.100 -0.042 0.000 1.107 34 T CB 0.293 69.166 68.868 0.009 0.000 0.932 34 T HN 0.503 nan 8.240 nan 0.000 0.474 35 E N 0.092 120.296 120.200 0.006 0.000 2.331 35 E HA 0.708 4.958 4.350 -0.166 0.000 0.275 35 E C -2.021 174.621 176.600 0.070 0.000 0.895 35 E CA -0.816 55.608 56.400 0.040 0.000 0.753 35 E CB 3.016 32.741 29.700 0.042 0.000 1.216 35 E HN 0.149 nan 8.360 nan 0.000 0.434 36 L N 1.546 122.829 121.223 0.101 0.000 2.513 36 L HA 0.321 4.562 4.340 -0.166 0.000 0.261 36 L C -1.794 175.137 176.870 0.101 0.000 0.945 36 L CA -0.110 54.803 54.840 0.122 0.000 0.848 36 L CB 1.894 44.078 42.059 0.209 0.000 1.334 36 L HN 0.491 nan 8.230 nan 0.000 0.407 37 Q N 4.372 124.221 119.800 0.081 0.000 2.533 37 Q HA 0.520 4.760 4.340 -0.166 0.000 0.251 37 Q C -0.408 175.631 176.000 0.064 0.000 0.966 37 Q CA -0.709 55.136 55.803 0.070 0.000 0.714 37 Q CB 2.053 30.830 28.738 0.065 0.000 1.284 37 Q HN 0.822 nan 8.270 nan 0.000 0.478 38 A N 2.545 125.400 122.820 0.058 0.000 2.608 38 A HA -0.108 4.113 4.320 -0.166 0.000 0.239 38 A C 0.731 178.362 177.584 0.079 0.000 1.018 38 A CA 0.565 52.632 52.037 0.051 0.000 0.766 38 A CB -0.089 18.939 19.000 0.046 0.000 0.928 38 A HN 0.934 nan 8.150 nan 0.000 0.512 39 N N -0.341 118.438 118.700 0.132 0.000 2.815 39 N HA -0.180 4.460 4.740 -0.166 0.000 0.247 39 N C 0.720 176.289 175.510 0.100 0.000 1.030 39 N CA 2.029 55.146 53.050 0.111 0.000 0.881 39 N CB -0.558 37.958 38.487 0.048 0.000 1.134 39 N HN 0.839 nan 8.380 nan 0.000 0.582 40 Q N -0.293 119.573 119.800 0.110 0.000 2.898 40 Q HA 0.276 4.516 4.340 -0.166 0.000 0.212 40 Q C 0.583 176.643 176.000 0.100 0.000 1.077 40 Q CA 0.073 55.931 55.803 0.091 0.000 0.387 40 Q CB 0.316 29.095 28.738 0.068 0.000 4.985 40 Q HN 0.481 nan 8.270 nan 0.000 0.324 41 K N 0.032 120.482 120.400 0.083 0.000 2.258 41 K HA 0.695 4.915 4.320 -0.166 0.000 0.236 41 K C -0.659 175.986 176.600 0.075 0.000 1.008 41 K CA -0.675 55.662 56.287 0.083 0.000 0.869 41 K CB 2.099 34.649 32.500 0.084 0.000 1.171 41 K HN 0.305 nan 8.250 nan 0.000 0.447 42 I N 1.881 122.495 120.570 0.072 0.000 2.715 42 I HA 0.243 4.314 4.170 -0.166 0.000 0.288 42 I C -1.809 174.331 176.117 0.038 0.000 1.371 42 I CA -0.631 60.703 61.300 0.057 0.000 1.056 42 I CB 1.958 39.991 38.000 0.055 0.000 1.339 42 I HN 0.706 nan 8.210 nan 0.000 0.425 43 V N 6.492 126.407 119.914 0.000 0.000 2.715 43 V HA 1.071 5.092 4.120 -0.166 0.000 0.310 43 V C -0.507 175.533 176.094 -0.091 0.000 1.054 43 V CA 0.516 62.751 62.300 -0.108 0.000 0.928 43 V CB 1.492 33.205 31.823 -0.184 0.000 1.007 43 V HN 1.211 nan 8.190 nan 0.000 0.437 44 A N 4.051 126.813 122.820 -0.096 0.000 2.791 44 A HA 1.049 5.269 4.320 -0.166 0.000 0.309 44 A C -1.144 176.432 177.584 -0.014 0.000 1.200 44 A CA -0.085 51.927 52.037 -0.041 0.000 0.635 44 A CB 1.317 20.286 19.000 -0.051 0.000 1.393 44 A HN 2.452 nan 8.150 nan 0.000 0.557 45 Y N -1.653 118.478 120.300 -0.282 0.000 2.732 45 Y HA 0.741 5.192 4.550 -0.165 0.000 0.342 45 Y C -1.206 174.457 175.900 -0.394 0.000 1.203 45 Y CA -0.754 57.046 58.100 -0.499 0.000 1.092 45 Y CB 0.963 39.214 38.460 -0.350 0.000 1.345 45 Y HN 0.837 nan 8.280 nan 0.000 0.458 46 K N 2.390 122.596 120.400 -0.324 0.000 2.482 46 K HA 0.470 4.690 4.320 -0.166 0.000 0.251 46 K C -1.709 174.844 176.600 -0.079 0.000 0.936 46 K CA -0.785 55.379 56.287 -0.205 0.000 0.791 46 K CB 1.395 33.821 32.500 -0.124 0.000 1.213 46 K HN 0.813 nan 8.250 nan 0.000 0.428 47 N N 2.959 121.658 118.700 -0.003 0.000 2.514 47 N HA 0.272 4.912 4.740 -0.166 0.000 0.277 47 N C -0.816 174.676 175.510 -0.030 0.000 1.126 47 N CA -0.211 52.858 53.050 0.033 0.000 0.978 47 N CB 0.650 39.191 38.487 0.091 0.000 1.106 47 N HN 0.443 nan 8.380 nan 0.000 0.461 48 I N 0.688 121.235 120.570 -0.039 0.000 2.354 48 I HA 0.289 4.359 4.170 -0.166 0.000 0.292 48 I C 0.616 176.805 176.117 0.120 0.000 0.989 48 I CA -0.127 61.177 61.300 0.006 0.000 1.188 48 I CB 1.626 39.580 38.000 -0.076 0.000 1.342 48 I HN 0.301 nan 8.210 nan 0.000 0.457 49 T N 4.873 119.571 114.554 0.240 0.000 2.903 49 T HA 0.290 4.541 4.350 -0.166 0.000 0.299 49 T C 0.616 175.506 174.700 0.317 0.000 1.093 49 T CA -0.396 61.835 62.100 0.218 0.000 1.002 49 T CB 0.556 69.529 68.868 0.176 0.000 1.127 49 T HN 0.369 nan 8.240 nan 0.000 0.488 50 F N 3.482 123.453 119.950 0.035 0.000 2.269 50 F HA 0.085 4.513 4.527 -0.165 0.000 0.301 50 F C 1.712 177.643 175.800 0.219 0.000 1.082 50 F CA 1.185 59.187 58.000 0.003 0.000 1.360 50 F CB 0.070 39.025 39.000 -0.075 0.000 1.041 50 F HN 0.585 nan 8.300 nan 0.000 0.512 51 N N 1.791 120.684 118.700 0.323 0.000 2.626 51 N HA -0.050 4.590 4.740 -0.166 0.000 0.226 51 N C -1.105 174.514 175.510 0.183 0.000 1.376 51 N CA 0.294 53.483 53.050 0.232 0.000 0.894 51 N CB -0.559 38.045 38.487 0.196 0.000 1.218 51 N HN 0.420 nan 8.380 nan 0.000 0.492 52 E N -1.121 119.193 120.200 0.190 0.000 2.222 52 E HA 0.058 4.309 4.350 -0.166 0.000 0.267 52 E C -0.087 176.509 176.600 -0.007 0.000 0.884 52 E CA -0.631 55.840 56.400 0.118 0.000 0.764 52 E CB 1.569 31.332 29.700 0.105 0.000 1.169 52 E HN 0.100 nan 8.360 nan 0.000 0.413 53 D N 1.814 122.200 120.400 -0.024 0.000 2.123 53 D HA -0.180 4.360 4.640 -0.166 0.000 0.196 53 D C 1.835 178.034 176.300 -0.169 0.000 0.992 53 D CA 1.801 55.761 54.000 -0.066 0.000 0.833 53 D CB 0.165 40.946 40.800 -0.031 0.000 0.954 53 D HN 0.347 nan 8.370 nan 0.000 0.455 54 V N -1.207 118.523 119.914 -0.307 0.000 2.370 54 V HA -0.282 3.738 4.120 -0.166 0.000 0.252 54 V C 2.205 178.082 176.094 -0.362 0.000 1.068 54 V CA 1.693 63.745 62.300 -0.414 0.000 1.061 54 V CB -1.570 29.864 31.823 -0.648 0.000 0.656 54 V HN 0.175 nan 8.190 nan 0.000 0.455 55 F N 1.048 120.885 119.950 -0.188 0.000 2.583 55 F HA -0.020 4.408 4.527 -0.165 0.000 0.297 55 F C 2.421 178.092 175.800 -0.214 0.000 1.131 55 F CA 1.060 58.921 58.000 -0.232 0.000 1.467 55 F CB -0.582 38.169 39.000 -0.416 0.000 1.097 55 F HN 0.219 nan 8.300 nan 0.000 0.586 56 N N 0.151 118.828 118.700 -0.038 0.000 2.331 56 N HA -0.066 4.575 4.740 -0.166 0.000 0.180 56 N C 1.981 177.505 175.510 0.024 0.000 1.019 56 N CA 1.334 54.379 53.050 -0.008 0.000 0.881 56 N CB -0.206 38.272 38.487 -0.015 0.000 0.972 56 N HN 0.338 nan 8.380 nan 0.000 0.435 57 G N -2.092 106.705 108.800 -0.005 0.000 3.274 57 G HA2 0.012 3.873 3.960 -0.166 0.000 0.250 57 G HA3 0.012 3.873 3.960 -0.166 0.000 0.250 57 G C -0.250 174.637 174.900 -0.022 0.000 1.024 57 G CA -0.125 44.983 45.100 0.012 0.000 0.840 57 G HN 0.300 nan 8.290 nan 0.000 0.522 58 H N -0.332 118.601 119.070 -0.228 0.000 2.488 58 H HA 0.568 5.025 4.556 -0.165 0.000 0.237 58 H C -1.548 173.567 175.328 -0.354 0.000 1.395 58 H CA -0.598 55.050 56.048 -0.668 0.000 1.491 58 H CB -0.029 29.304 29.762 -0.714 0.000 1.567 58 H HN 0.001 nan 8.280 nan 0.000 0.508 59 F N 2.759 122.756 119.950 0.079 0.000 2.576 59 F HA 0.406 4.834 4.527 -0.165 0.000 0.313 59 F C -2.152 173.680 175.800 0.054 0.000 1.078 59 F CA -2.799 55.188 58.000 -0.022 0.000 0.921 59 F CB 1.689 40.614 39.000 -0.125 0.000 1.232 59 F HN 0.266 nan 8.300 nan 0.000 0.459 60 P HA -0.048 nan 4.420 nan 0.000 0.261 60 P C -0.107 177.292 177.300 0.166 0.000 1.173 60 P CA 0.769 63.974 63.100 0.176 0.000 0.760 60 P CB 0.474 32.252 31.700 0.129 0.000 0.783 61 N N 0.031 118.835 118.700 0.172 0.000 2.967 61 N HA -0.197 4.443 4.740 -0.166 0.000 0.218 61 N C 0.176 175.765 175.510 0.132 0.000 0.870 61 N CA 1.490 54.619 53.050 0.132 0.000 1.030 61 N CB -1.109 37.428 38.487 0.084 0.000 1.027 61 N HN 0.589 nan 8.380 nan 0.000 0.603 62 K N 1.033 121.538 120.400 0.175 0.000 2.827 62 K HA 0.226 4.447 4.320 -0.166 0.000 0.186 62 K C -2.858 173.882 176.600 0.233 0.000 1.093 62 K CA -1.291 55.102 56.287 0.175 0.000 0.993 62 K CB 1.516 34.108 32.500 0.154 0.000 1.199 62 K HN -0.128 nan 8.250 nan 0.000 0.598 63 P HA 0.118 nan 4.420 nan 0.000 0.271 63 P C -0.676 176.743 177.300 0.198 0.000 1.233 63 P CA 0.082 63.261 63.100 0.131 0.000 0.764 63 P CB 0.651 32.216 31.700 -0.224 0.000 0.825 64 I N 4.390 125.224 120.570 0.441 0.000 2.534 64 I HA 0.217 4.287 4.170 -0.166 0.000 0.286 64 I C 0.138 176.609 176.117 0.590 0.000 1.094 64 I CA -1.050 60.525 61.300 0.459 0.000 1.055 64 I CB 1.482 39.697 38.000 0.357 0.000 1.225 64 I HN 0.153 nan 8.210 nan 0.000 0.435 65 F N 8.834 129.039 119.950 0.424 0.000 2.590 65 F HA 0.173 4.600 4.527 -0.167 0.000 0.389 65 F C -1.837 173.899 175.800 -0.107 0.000 1.049 65 F CA -1.370 56.703 58.000 0.123 0.000 1.199 65 F CB 0.274 39.372 39.000 0.163 0.000 1.058 65 F HN 0.252 nan 8.300 nan 0.000 0.556 66 P HA 0.009 nan 4.420 nan 0.000 0.262 66 P C 0.670 177.680 177.300 -0.483 0.000 1.182 66 P CA 0.674 63.242 63.100 -0.887 0.000 0.761 66 P CB 0.693 31.747 31.700 -1.077 0.000 0.795 67 G N 2.989 111.537 108.800 -0.420 0.000 2.476 67 G HA2 -0.276 3.584 3.960 -0.166 0.000 0.218 67 G HA3 -0.276 3.584 3.960 -0.166 0.000 0.218 67 G C 1.389 176.199 174.900 -0.150 0.000 1.164 67 G CA 1.175 45.964 45.100 -0.519 0.000 0.768 67 G HN 0.489 nan 8.290 nan 0.000 0.560 68 V N -0.676 119.110 119.914 -0.214 0.000 2.469 68 V HA -0.066 3.954 4.120 -0.166 0.000 0.251 68 V C 2.607 178.657 176.094 -0.074 0.000 1.064 68 V CA 1.590 63.842 62.300 -0.081 0.000 1.066 68 V CB -0.556 31.173 31.823 -0.156 0.000 0.667 68 V HN 0.346 nan 8.190 nan 0.000 0.461 69 L N -0.692 120.406 121.223 -0.209 0.000 2.395 69 L HA 0.114 4.355 4.340 -0.166 0.000 0.218 69 L C 2.485 179.465 176.870 0.185 0.000 1.130 69 L CA 1.029 55.758 54.840 -0.186 0.000 0.826 69 L CB -0.339 41.297 42.059 -0.706 0.000 0.941 69 L HN 0.314 nan 8.230 nan 0.000 0.451 70 I N -1.014 119.736 120.570 0.301 0.000 2.406 70 I HA -0.179 3.892 4.170 -0.166 0.000 0.249 70 I C 2.377 178.628 176.117 0.223 0.000 1.122 70 I CA 0.651 62.221 61.300 0.449 0.000 1.431 70 I CB -0.118 38.180 38.000 0.497 0.000 1.087 70 I HN 0.002 nan 8.210 nan 0.000 0.424 71 V N 0.892 120.928 119.914 0.204 0.000 2.307 71 V HA -0.256 3.764 4.120 -0.166 0.000 0.245 71 V C 2.533 178.696 176.094 0.115 0.000 1.045 71 V CA 2.070 64.458 62.300 0.146 0.000 1.024 71 V CB -0.606 31.312 31.823 0.160 0.000 0.651 71 V HN 0.401 nan 8.190 nan 0.000 0.449 72 E N 1.243 121.510 120.200 0.112 0.000 2.085 72 E HA -0.172 4.079 4.350 -0.166 0.000 0.194 72 E C 2.196 178.750 176.600 -0.077 0.000 0.994 72 E CA 1.801 58.268 56.400 0.113 0.000 0.801 72 E CB -0.877 28.860 29.700 0.062 0.000 0.743 72 E HN 0.469 nan 8.360 nan 0.000 0.453 73 G N 0.076 108.786 108.800 -0.149 0.000 2.442 73 G HA2 -0.271 3.589 3.960 -0.166 0.000 0.219 73 G HA3 -0.271 3.589 3.960 -0.166 0.000 0.219 73 G C 1.574 175.811 174.900 -1.105 0.000 1.141 73 G CA 1.168 45.960 45.100 -0.513 0.000 0.763 73 G HN 0.293 nan 8.290 nan 0.000 0.554 74 M N 0.509 119.633 119.600 -0.794 0.000 2.288 74 M HA 0.172 4.552 4.480 -0.166 0.000 0.266 74 M C 2.983 179.123 176.300 -0.268 0.000 1.072 74 M CA 1.006 55.985 55.300 -0.534 0.000 1.132 74 M CB -0.003 32.471 32.600 -0.210 0.000 1.386 74 M HN 0.279 nan 8.290 nan 0.000 0.432 75 A N 0.239 122.945 122.820 -0.190 0.000 1.898 75 A HA -0.183 4.038 4.320 -0.166 0.000 0.216 75 A C 2.028 179.473 177.584 -0.231 0.000 1.181 75 A CA 1.423 53.327 52.037 -0.222 0.000 0.620 75 A CB -0.589 18.226 19.000 -0.308 0.000 0.819 75 A HN 0.514 nan 8.150 nan 0.000 0.442 76 Q N -0.222 119.426 119.800 -0.253 0.000 2.050 76 Q HA -0.125 4.116 4.340 -0.166 0.000 0.202 76 Q C 2.461 178.383 176.000 -0.130 0.000 0.980 76 Q CA 1.771 57.426 55.803 -0.246 0.000 0.840 76 Q CB -0.222 28.300 28.738 -0.359 0.000 0.898 76 Q HN 0.661 nan 8.270 nan 0.000 0.424 77 S N 0.437 116.051 115.700 -0.143 0.000 2.383 77 S HA -0.173 4.198 4.470 -0.166 0.000 0.229 77 S C 1.875 176.461 174.600 -0.022 0.000 1.030 77 S CA 1.165 59.335 58.200 -0.049 0.000 1.002 77 S CB -0.621 62.568 63.200 -0.018 0.000 0.829 77 S HN 0.631 nan 8.310 nan 0.000 0.467 78 G N 1.437 110.188 108.800 -0.081 0.000 2.414 78 G HA2 -0.022 3.839 3.960 -0.166 0.000 0.215 78 G HA3 -0.022 3.839 3.960 -0.166 0.000 0.215 78 G C 1.515 176.308 174.900 -0.179 0.000 1.188 78 G CA 0.826 45.862 45.100 -0.105 0.000 0.783 78 G HN 0.560 nan 8.290 nan 0.000 0.537 79 G N 0.456 109.169 108.800 -0.144 0.000 2.505 79 G HA2 -0.301 3.560 3.960 -0.166 0.000 0.220 79 G HA3 -0.301 3.560 3.960 -0.166 0.000 0.220 79 G C 1.668 176.509 174.900 -0.098 0.000 1.145 79 G CA 1.081 46.104 45.100 -0.129 0.000 0.761 79 G HN 0.395 nan 8.290 nan 0.000 0.571 80 F N 0.521 120.379 119.950 -0.152 0.000 2.186 80 F HA 0.065 4.501 4.527 -0.152 0.000 0.299 80 F C 2.245 177.936 175.800 -0.182 0.000 1.090 80 F CA 1.178 59.103 58.000 -0.124 0.000 1.307 80 F CB -0.065 38.852 39.000 -0.140 0.000 1.019 80 F HN 0.126 nan 8.300 nan 0.000 0.489 81 L N 0.640 121.811 121.223 -0.087 0.000 2.056 81 L HA 0.044 4.285 4.340 -0.166 0.000 0.207 81 L C 2.403 178.917 176.870 -0.593 0.000 1.078 81 L CA 1.973 56.672 54.840 -0.234 0.000 0.749 81 L CB -1.384 40.578 42.059 -0.162 0.000 0.901 81 L HN 0.132 nan 8.230 nan 0.000 0.433 82 A N -0.721 121.571 122.820 -0.881 0.000 1.845 82 A HA -0.256 3.965 4.320 -0.166 0.000 0.215 82 A C 2.287 179.482 177.584 -0.647 0.000 1.195 82 A CA 1.864 52.999 52.037 -1.502 0.000 0.616 82 A CB -1.304 16.721 19.000 -1.626 0.000 0.832 82 A HN 0.515 nan 8.150 nan 0.000 0.443 83 F N 2.108 121.807 119.950 -0.418 0.000 2.095 83 F HA -0.235 4.203 4.527 -0.148 0.000 0.298 83 F C 2.739 178.487 175.800 -0.086 0.000 1.104 83 F CA 2.641 60.572 58.000 -0.115 0.000 1.232 83 F CB -0.712 38.171 39.000 -0.195 0.000 0.987 83 F HN 0.349 nan 8.300 nan 0.000 0.475 84 T N -2.729 111.601 114.554 -0.374 0.000 2.833 84 T HA -0.153 4.097 4.350 -0.166 0.000 0.269 84 T C 2.140 176.690 174.700 -0.250 0.000 1.054 84 T CA 1.412 63.308 62.100 -0.340 0.000 1.135 84 T CB -0.858 67.763 68.868 -0.411 0.000 0.869 84 T HN 0.257 nan 8.240 nan 0.000 0.466 85 S N 1.687 117.235 115.700 -0.253 0.000 2.368 85 S HA 0.144 4.514 4.470 -0.166 0.000 0.224 85 S C 1.871 176.402 174.600 -0.114 0.000 1.029 85 S CA 0.927 59.061 58.200 -0.110 0.000 0.988 85 S CB -0.415 62.781 63.200 -0.006 0.000 0.838 85 S HN 0.436 nan 8.310 nan 0.000 0.462 86 L N -1.105 119.976 121.223 -0.237 0.000 2.341 86 L HA 0.124 4.365 4.340 -0.166 0.000 0.214 86 L C 1.553 177.937 176.870 -0.811 0.000 1.115 86 L CA 0.560 55.077 54.840 -0.538 0.000 0.820 86 L CB -0.048 41.503 42.059 -0.847 0.000 0.944 86 L HN 0.432 nan 8.230 nan 0.000 0.452 87 W N -0.625 120.400 121.300 -0.459 0.000 1.857 87 W HA 0.381 5.067 4.660 0.043 0.000 0.244 87 W C 0.878 177.234 176.519 -0.271 0.000 0.859 87 W CA 0.464 57.569 57.345 -0.400 0.000 1.112 87 W CB 0.184 29.276 29.460 -0.613 0.000 0.967 87 W HN 0.096 nan 8.180 nan 0.000 0.524 88 G N 1.925 110.690 108.800 -0.059 0.000 2.855 88 G HA2 -0.320 3.541 3.960 -0.166 0.000 0.352 88 G HA3 -0.320 3.541 3.960 -0.166 0.000 0.352 88 G C -0.892 174.101 174.900 0.155 0.000 1.415 88 G CA -0.656 44.481 45.100 0.060 0.000 0.871 88 G HN 0.011 nan 8.290 nan 0.000 0.543 89 F N 2.187 122.205 119.950 0.114 0.000 2.484 89 F HA 0.375 4.802 4.527 -0.165 0.000 0.355 89 F C 0.686 176.616 175.800 0.216 0.000 1.170 89 F CA 0.477 58.595 58.000 0.198 0.000 1.025 89 F CB 0.277 39.441 39.000 0.273 0.000 1.107 89 F HN 0.397 nan 8.300 nan 0.000 0.589 90 D N 8.247 128.675 120.400 0.047 0.000 2.363 90 D HA 0.237 4.778 4.640 -0.166 0.000 0.258 90 D C -2.168 174.073 176.300 -0.098 0.000 1.259 90 D CA -1.619 52.403 54.000 0.036 0.000 0.921 90 D CB 1.704 42.594 40.800 0.150 0.000 1.201 90 D HN 0.182 nan 8.370 nan 0.000 0.524 91 P HA -0.087 nan 4.420 nan 0.000 0.218 91 P C 1.121 178.297 177.300 -0.207 0.000 1.148 91 P CA 0.755 63.685 63.100 -0.283 0.000 0.822 91 P CB 0.512 32.070 31.700 -0.235 0.000 0.784 92 E N -1.107 119.012 120.200 -0.135 0.000 2.274 92 E HA -0.115 4.136 4.350 -0.166 0.000 0.194 92 E C 1.483 177.990 176.600 -0.154 0.000 0.996 92 E CA 0.668 56.999 56.400 -0.116 0.000 0.840 92 E CB -0.076 29.585 29.700 -0.065 0.000 0.772 92 E HN 0.134 nan 8.360 nan 0.000 0.491 93 I N 0.330 120.787 120.570 -0.188 0.000 2.385 93 I HA -0.048 4.023 4.170 -0.166 0.000 0.244 93 I C 2.518 178.401 176.117 -0.389 0.000 1.089 93 I CA 0.757 61.881 61.300 -0.294 0.000 1.410 93 I CB -1.669 36.048 38.000 -0.471 0.000 1.117 93 I HN -0.039 nan 8.210 nan 0.000 0.429 94 A N 1.233 123.720 122.820 -0.555 0.000 2.009 94 A HA -0.269 3.951 4.320 -0.166 0.000 0.222 94 A C 2.213 179.515 177.584 -0.470 0.000 1.175 94 A CA 1.982 53.520 52.037 -0.832 0.000 0.651 94 A CB -0.768 17.649 19.000 -0.970 0.000 0.815 94 A HN 0.440 nan 8.150 nan 0.000 0.459 95 K N -0.902 119.301 120.400 -0.328 0.000 2.486 95 K HA -0.028 4.192 4.320 -0.166 0.000 0.194 95 K C 1.528 178.015 176.600 -0.189 0.000 1.033 95 K CA 1.230 57.382 56.287 -0.226 0.000 1.004 95 K CB -0.078 32.319 32.500 -0.170 0.000 0.798 95 K HN 0.757 nan 8.250 nan 0.000 0.495 96 T N -1.839 112.589 114.554 -0.211 0.000 3.069 96 T HA 0.165 4.415 4.350 -0.166 0.000 0.252 96 T C 0.520 175.127 174.700 -0.156 0.000 1.053 96 T CA -0.276 61.729 62.100 -0.159 0.000 0.964 96 T CB 0.316 69.096 68.868 -0.147 0.000 1.005 96 T HN -0.198 nan 8.240 nan 0.000 0.532 97 K N 1.381 121.656 120.400 -0.208 0.000 2.346 97 K HA 0.789 5.009 4.320 -0.166 0.000 0.238 97 K C -0.261 176.233 176.600 -0.176 0.000 1.039 97 K CA -1.043 55.143 56.287 -0.169 0.000 0.861 97 K CB 2.326 34.713 32.500 -0.189 0.000 1.278 97 K HN 0.465 nan 8.250 nan 0.000 0.460 98 I N -3.340 117.151 120.570 -0.131 0.000 3.181 98 I HA 0.543 4.613 4.170 -0.166 0.000 0.311 98 I C -1.010 175.042 176.117 -0.107 0.000 1.287 98 I CA -1.242 59.960 61.300 -0.162 0.000 0.958 98 I CB 2.042 39.960 38.000 -0.137 0.000 1.294 98 I HN 0.095 nan 8.210 nan 0.000 0.467 99 V N 1.761 121.593 119.914 -0.137 0.000 2.667 99 V HA 0.891 4.912 4.120 -0.166 0.000 0.308 99 V C 0.047 176.121 176.094 -0.034 0.000 1.048 99 V CA -0.352 61.914 62.300 -0.057 0.000 0.928 99 V CB 1.536 33.349 31.823 -0.017 0.000 1.004 99 V HN 0.966 nan 8.190 nan 0.000 0.444 100 A N 3.123 125.941 122.820 -0.003 0.000 2.385 100 A HA 0.736 4.956 4.320 -0.166 0.000 0.290 100 A C -0.999 176.624 177.584 0.065 0.000 1.094 100 A CA -0.439 51.625 52.037 0.045 0.000 0.729 100 A CB 0.638 19.668 19.000 0.051 0.000 1.194 100 A HN 0.555 nan 8.150 nan 0.000 0.442 101 F N 2.574 122.551 119.950 0.044 0.000 2.563 101 F HA 0.197 4.630 4.527 -0.158 0.000 0.363 101 F C 1.531 177.356 175.800 0.042 0.000 1.123 101 F CA 0.635 58.662 58.000 0.045 0.000 1.307 101 F CB 0.725 39.745 39.000 0.033 0.000 1.115 101 F HN 0.651 nan 8.300 nan 0.000 0.592 102 M N 1.033 120.834 119.600 0.335 0.000 3.058 102 M HA 0.144 4.524 4.480 -0.166 0.000 0.242 102 M C 0.369 176.793 176.300 0.206 0.000 1.512 102 M CA 0.594 56.017 55.300 0.207 0.000 1.274 102 M CB 0.144 32.828 32.600 0.139 0.000 1.179 102 M HN 0.589 nan 8.290 nan 0.000 0.573 103 T N -0.530 114.178 114.554 0.256 0.000 2.843 103 T HA 0.752 5.003 4.350 -0.166 0.000 0.302 103 T C -1.069 173.767 174.700 0.226 0.000 1.232 103 T CA -0.779 61.425 62.100 0.174 0.000 1.009 103 T CB 2.552 71.487 68.868 0.110 0.000 1.254 103 T HN 0.158 nan 8.240 nan 0.000 0.504 104 I N 0.945 121.577 120.570 0.103 0.000 2.607 104 I HA 0.594 4.664 4.170 -0.166 0.000 0.290 104 I C -1.344 174.800 176.117 0.045 0.000 1.129 104 I CA -0.611 60.740 61.300 0.085 0.000 1.042 104 I CB 2.365 40.333 38.000 -0.054 0.000 1.242 104 I HN 0.769 nan 8.210 nan 0.000 0.421 105 D N 4.145 124.573 120.400 0.048 0.000 2.602 105 D HA 0.347 4.887 4.640 -0.166 0.000 0.236 105 D C -1.183 175.120 176.300 0.005 0.000 1.209 105 D CA -0.653 53.361 54.000 0.024 0.000 0.831 105 D CB 1.807 42.627 40.800 0.032 0.000 1.478 105 D HN 0.326 nan 8.370 nan 0.000 0.438 106 K N -0.084 120.313 120.400 -0.006 0.000 3.777 106 K HA -0.146 4.074 4.320 -0.166 0.000 0.276 106 K C -0.791 175.775 176.600 -0.056 0.000 0.877 106 K CA 0.132 56.406 56.287 -0.022 0.000 0.724 106 K CB -1.156 31.339 32.500 -0.009 0.000 1.589 106 K HN 0.168 nan 8.250 nan 0.000 0.444 107 V N 0.831 120.687 119.914 -0.096 0.000 2.384 107 V HA 0.391 4.412 4.120 -0.166 0.000 0.287 107 V C -0.488 175.398 176.094 -0.347 0.000 1.020 107 V CA -0.544 61.625 62.300 -0.219 0.000 0.850 107 V CB 1.154 32.844 31.823 -0.222 0.000 0.987 107 V HN 0.354 nan 8.190 nan 0.000 0.436 108 K N 6.303 126.464 120.400 -0.399 0.000 2.324 108 K HA 0.591 4.811 4.320 -0.166 0.000 0.253 108 K C -1.556 174.759 176.600 -0.475 0.000 0.932 108 K CA -0.325 55.757 56.287 -0.342 0.000 0.799 108 K CB 2.339 34.766 32.500 -0.121 0.000 1.154 108 K HN 0.636 nan 8.250 nan 0.000 0.425 109 F N 1.681 121.668 119.950 0.063 0.000 2.427 109 F HA 0.394 4.822 4.527 -0.166 0.000 0.346 109 F C 1.232 177.075 175.800 0.070 0.000 1.120 109 F CA -0.604 57.442 58.000 0.077 0.000 1.033 109 F CB 1.618 40.670 39.000 0.086 0.000 1.126 109 F HN 0.445 nan 8.300 nan 0.000 0.462 110 R N 1.648 122.275 120.500 0.211 0.000 2.243 110 R HA 0.433 4.673 4.340 -0.166 0.000 0.193 110 R C -0.441 175.943 176.300 0.139 0.000 0.933 110 R CA 0.292 56.479 56.100 0.144 0.000 1.105 110 R CB 0.639 30.992 30.300 0.089 0.000 1.169 110 R HN 0.475 nan 8.270 nan 0.000 0.599 111 I N 2.974 123.633 120.570 0.150 0.000 2.466 111 I HA 0.359 4.429 4.170 -0.166 0.000 0.289 111 I C -2.325 173.886 176.117 0.157 0.000 1.026 111 I CA -2.667 58.710 61.300 0.128 0.000 1.078 111 I CB 2.209 40.269 38.000 0.099 0.000 1.249 111 I HN -0.091 nan 8.210 nan 0.000 0.429 112 P HA 0.079 nan 4.420 nan 0.000 0.269 112 P C -0.641 176.759 177.300 0.166 0.000 1.209 112 P CA -0.094 63.106 63.100 0.167 0.000 0.776 112 P CB 1.140 32.931 31.700 0.152 0.000 0.876 113 V N 3.012 123.051 119.914 0.208 0.000 2.427 113 V HA 0.454 4.475 4.120 -0.166 0.000 0.286 113 V C 0.847 177.075 176.094 0.224 0.000 1.034 113 V CA -0.059 62.357 62.300 0.194 0.000 0.893 113 V CB 1.243 33.198 31.823 0.221 0.000 0.982 113 V HN 0.855 nan 8.190 nan 0.000 0.452 114 T N 3.236 117.876 114.554 0.143 0.000 2.887 114 T HA 0.636 4.887 4.350 -0.166 0.000 0.292 114 T C -3.117 171.605 174.700 0.036 0.000 1.087 114 T CA -2.643 59.519 62.100 0.104 0.000 1.009 114 T CB 2.076 70.979 68.868 0.058 0.000 1.203 114 T HN 0.320 nan 8.240 nan 0.000 0.518 115 P HA 0.323 nan 4.420 nan 0.000 0.262 115 P C 1.054 178.348 177.300 -0.010 0.000 1.182 115 P CA 1.483 64.544 63.100 -0.065 0.000 0.761 115 P CB 0.219 31.833 31.700 -0.144 0.000 0.795 116 G N 2.114 110.922 108.800 0.012 0.000 2.253 116 G HA2 -0.154 3.707 3.960 -0.166 0.000 0.209 116 G HA3 -0.154 3.707 3.960 -0.166 0.000 0.209 116 G C -0.237 174.661 174.900 -0.002 0.000 0.997 116 G CA -0.455 44.648 45.100 0.006 0.000 0.640 116 G HN 0.493 nan 8.290 nan 0.000 0.496 117 D N 0.443 120.840 120.400 -0.005 0.000 2.302 117 D HA 0.480 5.020 4.640 -0.166 0.000 0.248 117 D C 0.571 176.844 176.300 -0.046 0.000 1.094 117 D CA -0.198 53.789 54.000 -0.022 0.000 0.897 117 D CB 1.024 41.818 40.800 -0.011 0.000 1.200 117 D HN 0.325 nan 8.370 nan 0.000 0.429 118 R N 2.370 122.828 120.500 -0.070 0.000 2.287 118 R HA 0.212 4.453 4.340 -0.166 0.000 0.327 118 R C -0.804 175.417 176.300 -0.133 0.000 1.109 118 R CA -0.800 55.236 56.100 -0.108 0.000 1.013 118 R CB 0.015 30.192 30.300 -0.204 0.000 1.126 118 R HN 0.215 nan 8.270 nan 0.000 0.503 119 L N 4.877 126.009 121.223 -0.152 0.000 2.342 119 L HA 0.167 4.407 4.340 -0.166 0.000 0.285 119 L C -0.312 176.327 176.870 -0.385 0.000 1.095 119 L CA 0.514 55.217 54.840 -0.229 0.000 0.843 119 L CB 0.633 42.517 42.059 -0.292 0.000 1.201 119 L HN 0.551 nan 8.230 nan 0.000 0.445 120 E N 4.893 124.949 120.200 -0.241 0.000 2.301 120 E HA 0.194 4.444 4.350 -0.166 0.000 0.275 120 E C -1.321 175.168 176.600 -0.185 0.000 1.030 120 E CA -0.378 55.870 56.400 -0.254 0.000 0.852 120 E CB 1.060 30.699 29.700 -0.101 0.000 1.060 120 E HN 0.515 nan 8.360 nan 0.000 0.401 121 Y N 1.351 121.597 120.300 -0.089 0.000 2.335 121 Y HA 0.266 4.718 4.550 -0.164 0.000 0.338 121 Y C 0.285 176.060 175.900 -0.209 0.000 0.977 121 Y CA -0.959 57.107 58.100 -0.056 0.000 1.114 121 Y CB 1.307 39.745 38.460 -0.035 0.000 1.182 121 Y HN 0.377 nan 8.280 nan 0.000 0.463 122 H N 5.277 124.458 119.070 0.186 0.000 2.539 122 H HA 0.533 4.990 4.556 -0.166 0.000 0.332 122 H C -1.070 174.314 175.328 0.094 0.000 1.031 122 H CA -0.566 55.549 56.048 0.111 0.000 1.206 122 H CB 1.982 31.790 29.762 0.077 0.000 1.446 122 H HN 0.604 nan 8.280 nan 0.000 0.496 123 L N 2.647 123.967 121.223 0.162 0.000 2.393 123 L HA 0.347 4.588 4.340 -0.166 0.000 0.260 123 L C -0.541 176.393 176.870 0.107 0.000 1.002 123 L CA -0.748 54.163 54.840 0.118 0.000 0.818 123 L CB 2.906 45.013 42.059 0.080 0.000 1.369 123 L HN 0.666 nan 8.230 nan 0.000 0.412 124 E N 0.971 121.230 120.200 0.098 0.000 2.314 124 E HA 0.609 4.859 4.350 -0.166 0.000 0.272 124 E C -1.441 175.221 176.600 0.102 0.000 0.884 124 E CA -0.964 55.492 56.400 0.094 0.000 0.753 124 E CB 2.208 31.955 29.700 0.079 0.000 1.213 124 E HN 0.145 nan 8.360 nan 0.000 0.432 125 V N 3.591 123.578 119.914 0.123 0.000 2.811 125 V HA 0.056 4.076 4.120 -0.166 0.000 0.302 125 V C 0.775 176.917 176.094 0.080 0.000 1.063 125 V CA 0.084 62.469 62.300 0.143 0.000 1.088 125 V CB 0.701 32.632 31.823 0.179 0.000 0.982 125 V HN 0.773 nan 8.190 nan 0.000 0.485 126 L N 1.685 122.947 121.223 0.064 0.000 2.854 126 L HA 0.420 4.660 4.340 -0.166 0.000 0.249 126 L C 0.618 177.493 176.870 0.009 0.000 1.091 126 L CA 0.203 55.065 54.840 0.036 0.000 0.935 126 L CB 0.354 42.437 42.059 0.040 0.000 1.367 126 L HN 0.501 nan 8.230 nan 0.000 0.524 127 K N -0.525 119.874 120.400 -0.002 0.000 2.652 127 K HA 0.208 4.428 4.320 -0.166 0.000 0.249 127 K C 0.014 176.538 176.600 -0.126 0.000 0.986 127 K CA -0.267 55.992 56.287 -0.047 0.000 0.867 127 K CB 1.808 34.290 32.500 -0.030 0.000 1.201 127 K HN 0.018 nan 8.250 nan 0.000 0.450 128 H N 2.758 121.600 119.070 -0.381 0.000 2.306 128 H HA 0.072 4.517 4.556 -0.186 0.000 0.307 128 H C -0.252 174.632 175.328 -0.740 0.000 1.061 128 H CA 0.402 55.974 56.048 -0.794 0.000 1.359 128 H CB 0.461 29.809 29.762 -0.690 0.000 1.407 128 H HN 0.290 nan 8.280 nan 0.000 0.517 129 K N 1.806 121.964 120.400 -0.403 0.000 4.892 129 K HA -0.222 3.999 4.320 -0.166 0.000 0.344 129 K C 0.963 177.380 176.600 -0.304 0.000 0.694 129 K CA 1.058 57.133 56.287 -0.353 0.000 0.860 129 K CB -1.996 30.387 32.500 -0.196 0.000 2.037 129 K HN 0.893 nan 8.250 nan 0.000 0.334 130 G N 3.055 111.640 108.800 -0.357 0.000 2.596 130 G HA2 -0.423 3.438 3.960 -0.166 0.000 0.304 130 G HA3 -0.423 3.438 3.960 -0.166 0.000 0.304 130 G C 1.039 175.931 174.900 -0.014 0.000 1.189 130 G CA 0.428 45.419 45.100 -0.181 0.000 0.986 130 G HN 0.409 nan 8.290 nan 0.000 0.548 131 M N 0.371 120.018 119.600 0.078 0.000 2.248 131 M HA 0.275 4.656 4.480 -0.166 0.000 0.265 131 M C 1.795 178.320 176.300 0.374 0.000 1.079 131 M CA 0.693 56.144 55.300 0.252 0.000 1.150 131 M CB -0.734 31.986 32.600 0.200 0.000 1.366 131 M HN 0.413 nan 8.290 nan 0.000 0.433 132 I N 0.491 121.169 120.570 0.180 0.000 2.668 132 I HA -0.145 3.925 4.170 -0.166 0.000 0.285 132 I C -0.747 175.451 176.117 0.135 0.000 1.168 132 I CA 0.297 61.697 61.300 0.167 0.000 1.424 132 I CB 0.010 38.046 38.000 0.061 0.000 1.377 132 I HN 0.143 nan 8.210 nan 0.000 0.560 133 W N 4.826 126.147 121.300 0.036 0.000 2.882 133 W HA 0.561 5.081 4.660 -0.234 0.000 0.345 133 W C -0.404 176.121 176.519 0.010 0.000 1.125 133 W CA -0.553 56.809 57.345 0.029 0.000 1.167 133 W CB 1.312 30.771 29.460 -0.001 0.000 1.431 133 W HN 0.330 nan 8.180 nan 0.000 0.543 134 Q N 1.942 121.884 119.800 0.236 0.000 2.263 134 Q HA 0.611 4.852 4.340 -0.166 0.000 0.266 134 Q C -1.720 174.371 176.000 0.152 0.000 1.002 134 Q CA -0.639 55.252 55.803 0.147 0.000 0.790 134 Q CB 1.968 30.754 28.738 0.081 0.000 1.272 134 Q HN 0.479 nan 8.270 nan 0.000 0.435 135 V N -0.083 119.908 119.914 0.128 0.000 3.102 135 V HA 1.069 5.089 4.120 -0.166 0.000 0.312 135 V C -0.345 175.799 176.094 0.083 0.000 1.135 135 V CA -0.187 62.180 62.300 0.112 0.000 1.022 135 V CB 1.806 33.693 31.823 0.108 0.000 1.056 135 V HN 0.806 nan 8.190 nan 0.000 0.436 136 G N -1.162 107.683 108.800 0.076 0.000 2.690 136 G HA2 0.952 4.812 3.960 -0.166 0.000 0.293 136 G HA3 0.952 4.812 3.960 -0.166 0.000 0.293 136 G C -0.408 174.535 174.900 0.072 0.000 1.399 136 G CA -0.084 45.055 45.100 0.065 0.000 0.890 136 G HN 1.862 nan 8.290 nan 0.000 0.485 137 G N -1.080 107.761 108.800 0.068 0.000 2.360 137 G HA2 0.722 4.583 3.960 -0.166 0.000 0.276 137 G HA3 0.722 4.583 3.960 -0.166 0.000 0.276 137 G C -0.467 174.486 174.900 0.088 0.000 1.256 137 G CA 0.863 46.017 45.100 0.090 0.000 0.890 137 G HN 1.732 nan 8.290 nan 0.000 0.486 138 T N -2.420 112.216 114.554 0.137 0.000 2.887 138 T HA 0.889 5.140 4.350 -0.166 0.000 0.292 138 T C -0.354 174.488 174.700 0.238 0.000 1.087 138 T CA 0.158 62.340 62.100 0.137 0.000 1.009 138 T CB 1.777 70.694 68.868 0.081 0.000 1.203 138 T HN 2.162 nan 8.240 nan 0.000 0.518 139 A N 0.886 123.838 122.820 0.221 0.000 2.342 139 A HA 0.763 4.983 4.320 -0.166 0.000 0.323 139 A C -0.648 177.052 177.584 0.193 0.000 1.125 139 A CA -0.792 51.409 52.037 0.274 0.000 0.785 139 A CB 1.181 20.363 19.000 0.304 0.000 1.221 139 A HN 0.803 nan 8.150 nan 0.000 0.463 140 Q N 0.651 120.556 119.800 0.175 0.000 2.347 140 Q HA 0.594 4.834 4.340 -0.166 0.000 0.271 140 Q C -1.476 174.553 176.000 0.049 0.000 1.064 140 Q CA -0.738 55.132 55.803 0.112 0.000 0.800 140 Q CB 2.970 31.782 28.738 0.124 0.000 1.304 140 Q HN 0.491 nan 8.270 nan 0.000 0.438 141 V N 2.371 122.304 119.914 0.032 0.000 2.407 141 V HA 0.189 4.209 4.120 -0.166 0.000 0.291 141 V C -0.329 175.763 176.094 -0.003 0.000 1.018 141 V CA -0.496 61.805 62.300 0.001 0.000 0.842 141 V CB 1.478 33.310 31.823 0.015 0.000 0.996 141 V HN 0.935 nan 8.190 nan 0.000 0.426 142 D N 4.738 125.124 120.400 -0.024 0.000 2.737 142 D HA -0.161 4.379 4.640 -0.166 0.000 0.238 142 D C 1.127 177.420 176.300 -0.013 0.000 1.157 142 D CA 1.676 55.661 54.000 -0.024 0.000 0.694 142 D CB -1.011 39.778 40.800 -0.018 0.000 1.021 142 D HN 1.588 nan 8.370 nan 0.000 0.420 143 G N 0.789 109.583 108.800 -0.009 0.000 2.305 143 G HA2 -0.340 3.521 3.960 -0.166 0.000 0.287 143 G HA3 -0.340 3.521 3.960 -0.166 0.000 0.287 143 G C 0.209 175.102 174.900 -0.011 0.000 1.036 143 G CA 0.862 45.954 45.100 -0.013 0.000 0.887 143 G HN 0.728 nan 8.290 nan 0.000 0.505 144 K N -0.390 120.011 120.400 0.001 0.000 2.535 144 K HA 0.508 4.728 4.320 -0.166 0.000 0.250 144 K C 0.165 176.779 176.600 0.023 0.000 0.948 144 K CA -0.928 55.364 56.287 0.008 0.000 0.796 144 K CB 1.975 34.484 32.500 0.016 0.000 1.216 144 K HN 0.032 nan 8.250 nan 0.000 0.432 145 V N 4.876 124.801 119.914 0.018 0.000 2.450 145 V HA -0.017 4.004 4.120 -0.166 0.000 0.281 145 V C 0.980 177.110 176.094 0.060 0.000 1.019 145 V CA 0.135 62.456 62.300 0.035 0.000 1.062 145 V CB 0.976 32.809 31.823 0.017 0.000 0.979 145 V HN 0.679 nan 8.190 nan 0.000 0.477 146 V N 4.140 124.108 119.914 0.089 0.000 3.307 146 V HA 0.467 4.487 4.120 -0.166 0.000 0.253 146 V C 0.793 176.977 176.094 0.149 0.000 1.149 146 V CA 1.283 63.656 62.300 0.122 0.000 1.112 146 V CB 0.311 32.217 31.823 0.138 0.000 0.777 146 V HN 0.979 nan 8.190 nan 0.000 0.464 147 A N 0.416 123.305 122.820 0.116 0.000 2.586 147 A HA 0.757 4.978 4.320 -0.166 0.000 0.291 147 A C -1.346 176.244 177.584 0.011 0.000 1.062 147 A CA -0.521 51.549 52.037 0.054 0.000 0.666 147 A CB 1.439 20.517 19.000 0.130 0.000 1.281 147 A HN 0.317 nan 8.150 nan 0.000 0.421 148 E N -0.254 119.895 120.200 -0.085 0.000 2.392 148 E HA 0.816 5.066 4.350 -0.166 0.000 0.279 148 E C -0.721 175.819 176.600 -0.101 0.000 0.964 148 E CA -0.607 55.764 56.400 -0.048 0.000 0.777 148 E CB 2.063 31.743 29.700 -0.034 0.000 1.249 148 E HN 2.188 nan 8.360 nan 0.000 0.449 149 A N 1.538 124.335 122.820 -0.037 0.000 2.544 149 A HA 0.562 4.783 4.320 -0.166 0.000 0.291 149 A C -1.685 175.911 177.584 0.020 0.000 1.055 149 A CA -0.851 51.166 52.037 -0.033 0.000 0.651 149 A CB 1.649 20.625 19.000 -0.041 0.000 1.296 149 A HN 0.638 nan 8.150 nan 0.000 0.431 150 E N -0.648 119.573 120.200 0.035 0.000 2.266 150 E HA 0.674 4.925 4.350 -0.166 0.000 0.268 150 E C -1.387 175.273 176.600 0.100 0.000 0.879 150 E CA -0.697 55.739 56.400 0.060 0.000 0.762 150 E CB 2.548 32.276 29.700 0.047 0.000 1.199 150 E HN 0.901 nan 8.360 nan 0.000 0.422 151 L N -0.607 120.689 121.223 0.122 0.000 2.568 151 L HA 0.693 4.933 4.340 -0.166 0.000 0.257 151 L C -1.409 175.540 176.870 0.132 0.000 1.024 151 L CA -0.873 54.082 54.840 0.192 0.000 0.854 151 L CB 1.743 43.971 42.059 0.281 0.000 1.460 151 L HN 0.368 nan 8.230 nan 0.000 0.409 152 K N 1.052 121.541 120.400 0.148 0.000 2.482 152 K HA 0.946 5.167 4.320 -0.166 0.000 0.251 152 K C -1.747 174.883 176.600 0.051 0.000 0.936 152 K CA -0.243 56.106 56.287 0.102 0.000 0.791 152 K CB 2.190 34.757 32.500 0.111 0.000 1.213 152 K HN 1.190 nan 8.250 nan 0.000 0.428 153 A N 3.871 126.703 122.820 0.019 0.000 2.556 153 A HA 0.635 4.855 4.320 -0.166 0.000 0.294 153 A C -1.577 176.055 177.584 0.079 0.000 1.091 153 A CA -0.891 51.125 52.037 -0.035 0.000 0.704 153 A CB 1.747 20.593 19.000 -0.257 0.000 1.300 153 A HN 0.795 nan 8.150 nan 0.000 0.406 154 M N 2.327 121.972 119.600 0.075 0.000 2.227 154 M HA 0.583 4.964 4.480 -0.166 0.000 0.335 154 M C -1.624 174.742 176.300 0.111 0.000 1.053 154 M CA -0.531 54.841 55.300 0.121 0.000 0.973 154 M CB 0.573 33.232 32.600 0.100 0.000 1.623 154 M HN 0.594 nan 8.290 nan 0.000 0.434 155 I N 5.205 125.879 120.570 0.172 0.000 2.269 155 I HA 0.370 4.441 4.170 -0.166 0.000 0.293 155 I C -0.072 176.154 176.117 0.182 0.000 1.106 155 I CA -0.242 61.161 61.300 0.172 0.000 1.248 155 I CB 0.336 38.503 38.000 0.279 0.000 1.444 155 I HN 0.793 nan 8.210 nan 0.000 0.497 156 A N 5.736 128.619 122.820 0.106 0.000 2.386 156 A HA 0.589 4.810 4.320 -0.166 0.000 0.308 156 A C -0.094 177.519 177.584 0.048 0.000 1.128 156 A CA -0.720 51.373 52.037 0.094 0.000 0.789 156 A CB 1.006 20.050 19.000 0.073 0.000 1.325 156 A HN 0.486 nan 8.150 nan 0.000 0.437 157 E N 0.763 120.992 120.200 0.049 0.000 2.565 157 E HA -0.074 4.177 4.350 -0.166 0.000 0.268 157 E C 0.096 176.688 176.600 -0.013 0.000 1.000 157 E CA 0.587 56.996 56.400 0.015 0.000 0.964 157 E CB 0.417 30.132 29.700 0.024 0.000 0.955 157 E HN 0.557 nan 8.360 nan 0.000 0.459 158 R N 1.152 121.631 120.500 -0.035 0.000 2.700 158 R HA 0.302 4.543 4.340 -0.166 0.000 0.253 158 R C 0.294 176.575 176.300 -0.032 0.000 1.091 158 R CA -0.297 55.775 56.100 -0.046 0.000 1.104 158 R CB 0.967 31.224 30.300 -0.072 0.000 1.202 158 R HN 0.790 nan 8.270 nan 0.000 0.532 159 E N 0.000 120.181 120.200 -0.032 0.000 2.725 159 E HA 0.000 4.251 4.350 -0.166 0.000 0.291 159 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 159 E CB 0.000 29.692 29.700 -0.014 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440