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 3d8p_1_A DATA FIRST_RESID 2 DATA SEQUENCE AINIIEYNRS YKEELIEFIL SIQKNEFNIK IDRDDQPDLE NIEHNYLNSG DATA SEQUENCE GQFWLAINNH QNIVGTIGLI RLDNNXSALK KXFVDKGYRN LKIGKKLLDK DATA SEQUENCE VIXTCKEQNI DGIYLGTIDK FISAQYFYSN NGFREIKRGD LPSSFPKLXX DATA SEQUENCE DNRFYYRNLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.621 177.584 0.062 0.000 1.274 2 A CA 0.000 52.069 52.037 0.053 0.000 0.836 2 A CB 0.000 19.046 19.000 0.076 0.000 0.831 3 I N 2.342 122.940 120.570 0.046 0.000 2.545 3 I HA 0.498 4.666 4.170 -0.003 0.000 0.292 3 I C -1.420 174.698 176.117 0.001 0.000 1.040 3 I CA -0.770 60.547 61.300 0.028 0.000 1.068 3 I CB 1.596 39.620 38.000 0.040 0.000 1.251 3 I HN 0.285 nan 8.210 nan 0.000 0.424 4 N N 5.748 124.441 118.700 -0.012 0.000 2.240 4 N HA 0.545 5.284 4.740 -0.003 0.000 0.302 4 N C -0.965 174.529 175.510 -0.026 0.000 1.106 4 N CA -0.567 52.473 53.050 -0.017 0.000 0.778 4 N CB 2.908 41.393 38.487 -0.004 0.000 1.431 4 N HN 0.282 nan 8.380 nan 0.000 0.479 5 I N 2.425 122.976 120.570 -0.032 0.000 2.354 5 I HA 0.470 4.638 4.170 -0.003 0.000 0.292 5 I C 0.498 176.645 176.117 0.049 0.000 0.989 5 I CA -0.614 60.672 61.300 -0.024 0.000 1.188 5 I CB 0.664 38.592 38.000 -0.120 0.000 1.342 5 I HN 0.514 nan 8.210 nan 0.000 0.457 6 I N 1.576 122.230 120.570 0.140 0.000 3.002 6 I HA 0.613 4.781 4.170 -0.003 0.000 0.310 6 I C -0.105 176.261 176.117 0.415 0.000 1.087 6 I CA -0.998 60.440 61.300 0.230 0.000 1.017 6 I CB 2.286 40.352 38.000 0.111 0.000 1.226 6 I HN 0.493 nan 8.210 nan 0.000 0.443 7 E N 1.941 122.365 120.200 0.372 0.000 2.366 7 E HA 0.100 4.449 4.350 -0.003 0.000 0.266 7 E C -1.180 175.467 176.600 0.079 0.000 1.051 7 E CA -0.564 55.895 56.400 0.098 0.000 0.884 7 E CB 0.780 30.432 29.700 -0.080 0.000 1.006 7 E HN 0.570 nan 8.360 nan 0.000 0.417 8 Y N 4.291 124.558 120.300 -0.056 0.000 2.712 8 Y HA -0.038 4.511 4.550 -0.003 0.000 0.333 8 Y C -0.361 175.540 175.900 0.003 0.000 1.225 8 Y CA 0.431 58.503 58.100 -0.046 0.000 1.499 8 Y CB 0.308 38.705 38.460 -0.105 0.000 1.288 8 Y HN 0.603 nan 8.280 nan 0.000 0.575 9 N N 2.963 121.299 118.700 -0.606 0.000 2.380 9 N HA 0.387 5.125 4.740 -0.003 0.000 0.290 9 N C -0.150 174.831 175.510 -0.883 0.000 1.236 9 N CA -1.004 51.744 53.050 -0.503 0.000 0.780 9 N CB 1.262 39.661 38.487 -0.147 0.000 1.438 9 N HN 0.596 nan 8.380 nan 0.000 0.491 10 R N -0.289 119.957 120.500 -0.423 0.000 2.200 10 R HA -0.122 4.216 4.340 -0.003 0.000 0.234 10 R C 1.331 177.521 176.300 -0.185 0.000 1.127 10 R CA 1.594 57.565 56.100 -0.216 0.000 0.989 10 R CB -0.496 29.778 30.300 -0.045 0.000 0.869 10 R HN 0.834 nan 8.270 nan 0.000 0.459 11 S N -0.225 115.334 115.700 -0.235 0.000 2.419 11 S HA -0.159 4.309 4.470 -0.003 0.000 0.233 11 S C 1.416 175.849 174.600 -0.278 0.000 1.016 11 S CA 0.866 58.913 58.200 -0.256 0.000 0.974 11 S CB -0.308 62.688 63.200 -0.340 0.000 0.786 11 S HN 0.354 nan 8.310 nan 0.000 0.492 12 Y N 1.882 122.040 120.300 -0.238 0.000 2.490 12 Y HA 0.340 4.888 4.550 -0.003 0.000 0.281 12 Y C 2.125 178.037 175.900 0.019 0.000 1.174 12 Y CA -0.266 57.755 58.100 -0.133 0.000 1.295 12 Y CB -0.188 38.162 38.460 -0.184 0.000 1.062 12 Y HN 0.260 nan 8.280 nan 0.000 0.522 13 K N 0.656 121.159 120.400 0.173 0.000 2.015 13 K HA -0.255 4.063 4.320 -0.003 0.000 0.216 13 K C 1.711 178.388 176.600 0.129 0.000 1.052 13 K CA 2.156 58.571 56.287 0.213 0.000 0.937 13 K CB 0.065 32.651 32.500 0.143 0.000 0.719 13 K HN 0.158 nan 8.250 nan 0.000 0.446 14 E N 0.377 120.625 120.200 0.080 0.000 2.107 14 E HA -0.183 4.166 4.350 -0.003 0.000 0.191 14 E C 1.968 178.616 176.600 0.080 0.000 0.982 14 E CA 0.948 57.384 56.400 0.061 0.000 0.809 14 E CB -0.100 29.619 29.700 0.032 0.000 0.756 14 E HN 0.489 nan 8.360 nan 0.000 0.459 15 E N 0.566 120.826 120.200 0.100 0.000 2.077 15 E HA -0.192 4.157 4.350 -0.003 0.000 0.193 15 E C 2.166 178.861 176.600 0.158 0.000 0.989 15 E CA 0.696 57.173 56.400 0.129 0.000 0.800 15 E CB -0.019 29.776 29.700 0.159 0.000 0.746 15 E HN 0.058 nan 8.360 nan 0.000 0.452 16 L N 1.132 122.454 121.223 0.165 0.000 1.994 16 L HA -0.175 4.163 4.340 -0.003 0.000 0.208 16 L C 2.151 179.107 176.870 0.143 0.000 1.071 16 L CA 1.649 56.578 54.840 0.148 0.000 0.745 16 L CB -0.465 41.669 42.059 0.123 0.000 0.892 16 L HN 0.226 nan 8.230 nan 0.000 0.431 17 I N -0.678 119.945 120.570 0.089 0.000 2.163 17 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 17 I C 2.715 178.862 176.117 0.049 0.000 1.085 17 I CA 1.722 63.053 61.300 0.051 0.000 1.347 17 I CB -0.583 37.438 38.000 0.035 0.000 1.044 17 I HN 0.351 nan 8.210 nan 0.000 0.408 18 E N 0.785 121.028 120.200 0.072 0.000 2.110 18 E HA -0.264 4.084 4.350 -0.003 0.000 0.193 18 E C 1.962 178.603 176.600 0.068 0.000 0.988 18 E CA 1.310 57.745 56.400 0.060 0.000 0.804 18 E CB -0.586 29.155 29.700 0.069 0.000 0.745 18 E HN 0.541 nan 8.360 nan 0.000 0.458 19 F N 0.713 120.642 119.950 -0.034 0.000 2.075 19 F HA -0.013 4.512 4.527 -0.003 0.000 0.297 19 F C 2.187 177.894 175.800 -0.155 0.000 1.113 19 F CA 2.133 60.099 58.000 -0.057 0.000 1.218 19 F CB -0.385 38.598 39.000 -0.027 0.000 0.984 19 F HN 0.150 nan 8.300 nan 0.000 0.472 20 I N 0.122 120.603 120.570 -0.149 0.000 2.142 20 I HA -0.337 3.832 4.170 -0.003 0.000 0.240 20 I C 2.448 178.289 176.117 -0.460 0.000 1.078 20 I CA 1.469 62.434 61.300 -0.559 0.000 1.343 20 I CB -0.670 37.126 38.000 -0.340 0.000 1.046 20 I HN 0.211 nan 8.210 nan 0.000 0.405 21 L N 0.534 121.634 121.223 -0.205 0.000 2.079 21 L HA -0.228 4.110 4.340 -0.003 0.000 0.210 21 L C 2.857 179.666 176.870 -0.102 0.000 1.081 21 L CA 1.774 56.546 54.840 -0.114 0.000 0.752 21 L CB -0.646 41.386 42.059 -0.046 0.000 0.896 21 L HN 0.406 nan 8.230 nan 0.000 0.433 22 S N 0.043 115.667 115.700 -0.126 0.000 2.368 22 S HA -0.162 4.306 4.470 -0.003 0.000 0.224 22 S C 1.909 176.451 174.600 -0.097 0.000 1.029 22 S CA 0.966 59.109 58.200 -0.096 0.000 0.988 22 S CB -0.648 62.499 63.200 -0.088 0.000 0.838 22 S HN 0.353 nan 8.310 nan 0.000 0.462 23 I N 1.837 122.294 120.570 -0.188 0.000 2.142 23 I HA -0.224 3.944 4.170 -0.003 0.000 0.240 23 I C 3.139 179.381 176.117 0.208 0.000 1.078 23 I CA 1.705 62.987 61.300 -0.031 0.000 1.343 23 I CB -0.590 37.316 38.000 -0.156 0.000 1.046 23 I HN 0.369 nan 8.210 nan 0.000 0.405 24 Q N 0.723 120.588 119.800 0.108 0.000 2.030 24 Q HA -0.244 4.094 4.340 -0.003 0.000 0.204 24 Q C 2.227 178.325 176.000 0.162 0.000 0.986 24 Q CA 1.819 57.762 55.803 0.234 0.000 0.843 24 Q CB -0.033 28.781 28.738 0.126 0.000 0.904 24 Q HN 0.488 nan 8.270 nan 0.000 0.420 25 K N -0.492 119.950 120.400 0.070 0.000 2.128 25 K HA 0.042 4.361 4.320 -0.003 0.000 0.202 25 K C 1.737 178.352 176.600 0.024 0.000 1.050 25 K CA 0.687 56.998 56.287 0.041 0.000 0.966 25 K CB 0.146 32.655 32.500 0.016 0.000 0.759 25 K HN 0.106 nan 8.250 nan 0.000 0.454 26 N N 1.164 119.869 118.700 0.009 0.000 2.220 26 N HA -0.129 4.610 4.740 -0.003 0.000 0.182 26 N C 1.724 177.210 175.510 -0.042 0.000 1.023 26 N CA 1.086 54.126 53.050 -0.016 0.000 0.856 26 N CB 0.098 38.570 38.487 -0.025 0.000 0.997 26 N HN 0.294 nan 8.380 nan 0.000 0.429 27 E N -0.479 119.695 120.200 -0.044 0.000 2.086 27 E HA 0.019 4.368 4.350 -0.003 0.000 0.190 27 E C 0.645 177.037 176.600 -0.346 0.000 0.975 27 E CA 0.600 56.888 56.400 -0.188 0.000 0.813 27 E CB 0.053 29.632 29.700 -0.202 0.000 0.768 27 E HN 0.173 nan 8.360 nan 0.000 0.457 28 F N 0.772 120.715 119.950 -0.011 0.000 2.727 28 F HA 0.220 4.746 4.527 -0.002 0.000 0.302 28 F C 0.648 176.388 175.800 -0.101 0.000 1.097 28 F CA 0.035 57.986 58.000 -0.083 0.000 1.330 28 F CB 0.208 39.098 39.000 -0.183 0.000 1.084 28 F HN -0.024 nan 8.300 nan 0.000 0.578 29 N N 1.640 120.371 118.700 0.051 0.000 2.716 29 N HA -0.254 4.484 4.740 -0.003 0.000 0.250 29 N C -0.366 175.157 175.510 0.022 0.000 1.033 29 N CA 0.290 53.353 53.050 0.020 0.000 0.727 29 N CB -1.360 37.123 38.487 -0.006 0.000 0.950 29 N HN 0.305 nan 8.380 nan 0.000 0.541 30 I N 0.302 120.895 120.570 0.039 0.000 2.441 30 I HA -0.020 4.149 4.170 -0.003 0.000 0.287 30 I C 0.729 176.863 176.117 0.028 0.000 1.049 30 I CA -0.426 60.883 61.300 0.015 0.000 1.381 30 I CB 0.781 38.794 38.000 0.021 0.000 1.409 30 I HN -0.104 nan 8.210 nan 0.000 0.523 31 K N 7.315 127.727 120.400 0.019 0.000 2.127 31 K HA 0.470 4.788 4.320 -0.003 0.000 0.261 31 K C -0.398 176.222 176.600 0.033 0.000 1.129 31 K CA -0.002 56.298 56.287 0.022 0.000 0.993 31 K CB -0.596 31.914 32.500 0.016 0.000 1.410 31 K HN 0.487 nan 8.250 nan 0.000 0.380 32 I N 1.333 121.926 120.570 0.039 0.000 2.842 32 I HA 0.376 4.545 4.170 -0.003 0.000 0.297 32 I C -1.753 174.387 176.117 0.039 0.000 1.380 32 I CA -0.488 60.840 61.300 0.048 0.000 1.018 32 I CB 2.276 40.320 38.000 0.073 0.000 1.311 32 I HN 0.694 nan 8.210 nan 0.000 0.439 33 D N 4.363 124.784 120.400 0.035 0.000 2.867 33 D HA 0.309 4.948 4.640 -0.003 0.000 0.308 33 D C 0.481 176.797 176.300 0.026 0.000 1.202 33 D CA -0.693 53.323 54.000 0.026 0.000 1.035 33 D CB 0.739 41.551 40.800 0.019 0.000 1.427 33 D HN 0.444 nan 8.370 nan 0.000 0.570 34 R N -0.316 120.196 120.500 0.020 0.000 2.081 34 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 34 R C 0.821 177.134 176.300 0.023 0.000 1.131 34 R CA 2.183 58.295 56.100 0.020 0.000 0.960 34 R CB -0.416 29.893 30.300 0.015 0.000 0.856 34 R HN 0.600 nan 8.270 nan 0.000 0.436 35 D N -0.580 119.832 120.400 0.020 0.000 2.363 35 D HA -0.112 4.526 4.640 -0.003 0.000 0.226 35 D C 0.474 176.788 176.300 0.023 0.000 1.020 35 D CA 0.562 54.573 54.000 0.019 0.000 0.892 35 D CB -0.087 40.721 40.800 0.014 0.000 0.900 35 D HN 0.217 nan 8.370 nan 0.000 0.531 36 D N 0.139 120.557 120.400 0.030 0.000 2.349 36 D HA -0.016 4.622 4.640 -0.003 0.000 0.215 36 D C 0.324 176.650 176.300 0.045 0.000 1.016 36 D CA 0.399 54.420 54.000 0.037 0.000 0.870 36 D CB 0.202 41.028 40.800 0.043 0.000 0.917 36 D HN 0.453 nan 8.370 nan 0.000 0.524 37 Q N 0.595 120.422 119.800 0.045 0.000 2.719 37 Q HA 0.151 4.490 4.340 -0.003 0.000 0.376 37 Q C -1.889 174.139 176.000 0.047 0.000 0.856 37 Q CA -1.225 54.613 55.803 0.057 0.000 1.038 37 Q CB 1.587 30.367 28.738 0.070 0.000 1.418 37 Q HN 0.039 nan 8.270 nan 0.000 0.395 38 P HA -0.238 nan 4.420 nan 0.000 0.219 38 P C 0.768 178.088 177.300 0.034 0.000 1.146 38 P CA 1.382 64.498 63.100 0.027 0.000 0.808 38 P CB 0.198 31.908 31.700 0.017 0.000 0.779 39 D N 0.747 121.176 120.400 0.048 0.000 2.182 39 D HA -0.177 4.462 4.640 -0.003 0.000 0.201 39 D C 1.951 178.310 176.300 0.097 0.000 0.986 39 D CA 0.959 54.999 54.000 0.067 0.000 0.847 39 D CB -1.133 39.712 40.800 0.075 0.000 0.942 39 D HN 0.253 nan 8.370 nan 0.000 0.467 40 L N 0.194 121.457 121.223 0.067 0.000 2.362 40 L HA -0.072 4.267 4.340 -0.003 0.000 0.219 40 L C 2.322 179.171 176.870 -0.035 0.000 1.134 40 L CA 0.740 55.569 54.840 -0.017 0.000 0.807 40 L CB -0.312 41.744 42.059 -0.005 0.000 0.927 40 L HN -0.092 nan 8.230 nan 0.000 0.447 41 E N 0.640 120.841 120.200 0.002 0.000 2.274 41 E HA -0.064 4.285 4.350 -0.003 0.000 0.194 41 E C 0.059 176.666 176.600 0.011 0.000 0.996 41 E CA 0.678 57.082 56.400 0.007 0.000 0.840 41 E CB -0.101 29.604 29.700 0.009 0.000 0.772 41 E HN 0.551 nan 8.360 nan 0.000 0.491 42 N N 0.244 118.954 118.700 0.016 0.000 2.711 42 N HA 0.150 4.888 4.740 -0.003 0.000 0.263 42 N C 0.508 176.047 175.510 0.048 0.000 1.667 42 N CA -0.088 52.990 53.050 0.047 0.000 0.785 42 N CB 0.965 39.490 38.487 0.063 0.000 1.231 42 N HN -0.124 nan 8.380 nan 0.000 0.503 43 I N 0.495 121.017 120.570 -0.080 0.000 2.252 43 I HA -0.181 3.987 4.170 -0.003 0.000 0.245 43 I C 1.954 178.062 176.117 -0.015 0.000 1.102 43 I CA 1.452 62.630 61.300 -0.203 0.000 1.385 43 I CB -0.349 36.947 38.000 -1.173 0.000 1.064 43 I HN 0.501 nan 8.210 nan 0.000 0.414 44 E N -0.265 119.973 120.200 0.064 0.000 2.058 44 E HA -0.285 4.063 4.350 -0.003 0.000 0.194 44 E C 2.213 178.873 176.600 0.099 0.000 0.997 44 E CA 1.407 57.880 56.400 0.122 0.000 0.801 44 E CB -0.375 29.416 29.700 0.151 0.000 0.746 44 E HN 0.573 nan 8.360 nan 0.000 0.450 45 H N 1.044 120.127 119.070 0.021 0.000 2.326 45 H HA -0.043 4.512 4.556 -0.003 0.000 0.301 45 H C 1.488 176.794 175.328 -0.038 0.000 1.081 45 H CA 1.799 57.844 56.048 -0.005 0.000 1.334 45 H CB 0.133 29.888 29.762 -0.012 0.000 1.385 45 H HN 0.137 nan 8.280 nan 0.000 0.504 46 N N -1.147 117.491 118.700 -0.102 0.000 2.331 46 N HA -0.091 4.648 4.740 -0.003 0.000 0.180 46 N C 0.852 176.097 175.510 -0.440 0.000 1.019 46 N CA 1.151 54.017 53.050 -0.306 0.000 0.881 46 N CB 0.155 38.476 38.487 -0.276 0.000 0.972 46 N HN 0.338 nan 8.380 nan 0.000 0.435 47 Y N -0.256 119.989 120.300 -0.092 0.000 2.569 47 Y HA 0.285 4.834 4.550 -0.002 0.000 0.278 47 Y C 1.808 177.672 175.900 -0.060 0.000 1.130 47 Y CA -0.099 57.974 58.100 -0.045 0.000 1.280 47 Y CB -0.052 38.427 38.460 0.031 0.000 1.379 47 Y HN -0.130 nan 8.280 nan 0.000 0.508 48 L N 0.027 121.315 121.223 0.109 0.000 2.072 48 L HA -0.127 4.212 4.340 -0.003 0.000 0.205 48 L C 1.289 178.161 176.870 0.004 0.000 1.079 48 L CA 1.191 56.053 54.840 0.037 0.000 0.752 48 L CB -0.463 41.619 42.059 0.039 0.000 0.906 48 L HN 0.238 nan 8.230 nan 0.000 0.436 49 N N -0.251 118.437 118.700 -0.018 0.000 2.463 49 N HA -0.075 4.663 4.740 -0.003 0.000 0.181 49 N C 1.718 177.184 175.510 -0.074 0.000 1.078 49 N CA 1.057 54.086 53.050 -0.035 0.000 0.902 49 N CB 0.049 38.522 38.487 -0.023 0.000 0.970 49 N HN 0.296 nan 8.380 nan 0.000 0.451 50 S N -1.395 114.240 115.700 -0.108 0.000 2.577 50 S HA 0.330 4.798 4.470 -0.003 0.000 0.219 50 S C 1.293 175.858 174.600 -0.059 0.000 0.962 50 S CA 0.209 58.336 58.200 -0.122 0.000 0.921 50 S CB 0.203 63.286 63.200 -0.196 0.000 0.789 50 S HN 0.309 nan 8.310 nan 0.000 0.497 51 G N -0.045 108.740 108.800 -0.025 0.000 2.141 51 G HA2 -0.071 3.888 3.960 -0.003 0.000 0.231 51 G HA3 -0.071 3.888 3.960 -0.003 0.000 0.231 51 G C 0.416 175.331 174.900 0.026 0.000 0.984 51 G CA -0.160 44.943 45.100 0.005 0.000 0.660 51 G HN 1.024 nan 8.290 nan 0.000 0.525 52 G N -1.232 107.586 108.800 0.029 0.000 2.736 52 G HA2 0.705 4.664 3.960 -0.003 0.000 0.229 52 G HA3 0.705 4.664 3.960 -0.003 0.000 0.229 52 G C -0.313 174.627 174.900 0.066 0.000 1.380 52 G CA -0.274 44.873 45.100 0.077 0.000 1.040 52 G HN 0.540 nan 8.290 nan 0.000 0.568 53 Q N -1.593 118.256 119.800 0.082 0.000 2.416 53 Q HA 0.567 4.906 4.340 -0.003 0.000 0.281 53 Q C -2.157 173.738 176.000 -0.176 0.000 1.067 53 Q CA -0.551 55.173 55.803 -0.132 0.000 0.809 53 Q CB 3.273 31.986 28.738 -0.042 0.000 1.418 53 Q HN 0.360 nan 8.270 nan 0.000 0.411 54 F N 1.225 120.805 119.950 -0.616 0.000 2.689 54 F HA 0.477 5.002 4.527 -0.003 0.000 0.332 54 F C -2.059 173.408 175.800 -0.556 0.000 1.209 54 F CA -0.488 57.199 58.000 -0.523 0.000 1.028 54 F CB 1.108 39.780 39.000 -0.548 0.000 1.291 54 F HN 0.518 nan 8.300 nan 0.000 0.500 55 W N 6.796 128.049 121.300 -0.080 0.000 2.689 55 W HA 0.793 5.452 4.660 -0.003 0.000 0.340 55 W C -1.305 175.195 176.519 -0.032 0.000 1.060 55 W CA -0.901 56.434 57.345 -0.017 0.000 1.218 55 W CB 1.707 31.121 29.460 -0.077 0.000 1.410 55 W HN 0.229 nan 8.180 nan 0.000 0.528 56 L N 2.926 124.274 121.223 0.209 0.000 2.362 56 L HA 0.755 5.093 4.340 -0.003 0.000 0.275 56 L C 0.076 176.920 176.870 -0.044 0.000 0.998 56 L CA -1.269 53.569 54.840 -0.003 0.000 0.820 56 L CB 1.518 43.449 42.059 -0.214 0.000 1.270 56 L HN 0.537 nan 8.230 nan 0.000 0.415 57 A N 4.922 127.680 122.820 -0.103 0.000 2.289 57 A HA 0.770 5.088 4.320 -0.003 0.000 0.298 57 A C -0.416 177.061 177.584 -0.178 0.000 1.208 57 A CA -0.381 51.589 52.037 -0.111 0.000 0.845 57 A CB 0.301 19.240 19.000 -0.101 0.000 1.125 57 A HN 0.721 nan 8.150 nan 0.000 0.517 58 I N 0.455 120.948 120.570 -0.128 0.000 2.785 58 I HA 0.636 4.804 4.170 -0.003 0.000 0.302 58 I C -0.244 175.834 176.117 -0.064 0.000 1.069 58 I CA -1.189 60.040 61.300 -0.119 0.000 1.045 58 I CB 2.206 40.162 38.000 -0.073 0.000 1.236 58 I HN 0.659 nan 8.210 nan 0.000 0.429 59 N N 3.065 121.738 118.700 -0.044 0.000 2.514 59 N HA 0.150 4.889 4.740 -0.003 0.000 0.299 59 N C 0.607 176.135 175.510 0.029 0.000 1.292 59 N CA -0.232 52.834 53.050 0.026 0.000 0.963 59 N CB -0.197 38.343 38.487 0.088 0.000 1.124 59 N HN 0.814 nan 8.380 nan 0.000 0.580 60 N N -0.925 117.780 118.700 0.007 0.000 2.289 60 N HA -0.211 4.528 4.740 -0.003 0.000 0.184 60 N C 0.483 175.875 175.510 -0.196 0.000 1.016 60 N CA 1.313 54.297 53.050 -0.111 0.000 0.872 60 N CB -0.649 37.728 38.487 -0.184 0.000 0.973 60 N HN 0.555 nan 8.380 nan 0.000 0.433 61 H N 0.388 119.486 119.070 0.047 0.000 2.539 61 H HA 0.158 4.712 4.556 -0.003 0.000 0.267 61 H C 0.286 175.641 175.328 0.045 0.000 0.982 61 H CA 0.258 56.331 56.048 0.041 0.000 1.146 61 H CB 0.223 30.012 29.762 0.045 0.000 1.382 61 H HN 0.366 nan 8.280 nan 0.000 0.577 62 Q N -0.239 119.635 119.800 0.123 0.000 2.489 62 Q HA -0.198 4.140 4.340 -0.003 0.000 0.259 62 Q C -0.595 175.523 176.000 0.198 0.000 0.934 62 Q CA 0.388 56.274 55.803 0.138 0.000 1.131 62 Q CB -1.926 26.892 28.738 0.133 0.000 1.472 62 Q HN 0.569 nan 8.270 nan 0.000 0.560 63 N N 0.353 119.135 118.700 0.136 0.000 2.508 63 N HA 0.476 5.215 4.740 -0.003 0.000 0.285 63 N C -0.075 175.407 175.510 -0.047 0.000 1.144 63 N CA -0.576 52.536 53.050 0.104 0.000 0.978 63 N CB 0.848 39.381 38.487 0.076 0.000 1.180 63 N HN 0.105 nan 8.380 nan 0.000 0.484 64 I N 1.945 122.434 120.570 -0.136 0.000 2.587 64 I HA -0.056 4.112 4.170 -0.003 0.000 0.284 64 I C 1.192 176.979 176.117 -0.550 0.000 1.134 64 I CA -0.006 61.040 61.300 -0.423 0.000 1.410 64 I CB 0.404 38.048 38.000 -0.593 0.000 1.392 64 I HN 0.484 nan 8.210 nan 0.000 0.545 65 V N 2.611 122.211 119.914 -0.523 0.000 3.556 65 V HA 0.605 4.724 4.120 -0.003 0.000 0.287 65 V C 0.509 176.450 176.094 -0.254 0.000 1.422 65 V CA 0.296 62.311 62.300 -0.474 0.000 1.038 65 V CB 0.186 31.496 31.823 -0.856 0.000 0.850 65 V HN 0.792 nan 8.190 nan 0.000 0.437 66 G N 0.131 108.732 108.800 -0.332 0.000 2.673 66 G HA2 0.615 4.574 3.960 -0.003 0.000 0.292 66 G HA3 0.615 4.574 3.960 -0.003 0.000 0.292 66 G C -0.890 173.947 174.900 -0.106 0.000 1.450 66 G CA 0.176 45.225 45.100 -0.084 0.000 0.837 66 G HN 0.719 nan 8.290 nan 0.000 0.505 67 T N -1.808 112.783 114.554 0.062 0.000 2.883 67 T HA 0.817 5.166 4.350 -0.003 0.000 0.301 67 T C -0.972 173.665 174.700 -0.104 0.000 1.158 67 T CA -0.800 61.323 62.100 0.039 0.000 1.007 67 T CB 2.136 71.165 68.868 0.269 0.000 1.186 67 T HN 1.171 nan 8.240 nan 0.000 0.499 68 I N 0.586 120.919 120.570 -0.395 0.000 2.731 68 I HA 0.604 4.772 4.170 -0.003 0.000 0.289 68 I C -0.519 175.049 176.117 -0.915 0.000 1.399 68 I CA -0.449 60.590 61.300 -0.435 0.000 1.048 68 I CB 1.638 39.556 38.000 -0.136 0.000 1.345 68 I HN 1.120 nan 8.210 nan 0.000 0.425 69 G N 6.044 114.366 108.800 -0.798 0.000 2.473 69 G HA2 0.760 4.719 3.960 -0.003 0.000 0.321 69 G HA3 0.760 4.719 3.960 -0.003 0.000 0.321 69 G C -2.168 172.681 174.900 -0.084 0.000 1.200 69 G CA -0.572 44.105 45.100 -0.704 0.000 0.963 69 G HN 0.501 nan 8.290 nan 0.000 0.483 70 L N 1.074 122.373 121.223 0.127 0.000 2.464 70 L HA 0.676 5.014 4.340 -0.003 0.000 0.266 70 L C -0.493 176.528 176.870 0.252 0.000 0.965 70 L CA -0.824 54.132 54.840 0.193 0.000 0.833 70 L CB 1.957 44.109 42.059 0.156 0.000 1.296 70 L HN 0.661 nan 8.230 nan 0.000 0.405 71 I N 0.789 121.458 120.570 0.166 0.000 2.525 71 I HA 0.639 4.808 4.170 -0.003 0.000 0.301 71 I C -0.353 175.805 176.117 0.067 0.000 0.992 71 I CA -0.851 60.481 61.300 0.053 0.000 1.162 71 I CB 1.623 39.577 38.000 -0.077 0.000 1.332 71 I HN 0.723 nan 8.210 nan 0.000 0.458 72 R N 5.430 125.952 120.500 0.037 0.000 2.265 72 R HA 0.614 4.953 4.340 -0.003 0.000 0.314 72 R C -1.065 175.258 176.300 0.038 0.000 1.053 72 R CA -0.375 55.757 56.100 0.053 0.000 0.931 72 R CB 0.748 31.071 30.300 0.038 0.000 1.024 72 R HN 0.772 nan 8.270 nan 0.000 0.457 73 L N 1.493 122.761 121.223 0.075 0.000 2.492 73 L HA 0.401 4.740 4.340 -0.003 0.000 0.263 73 L C 0.361 177.263 176.870 0.054 0.000 1.062 73 L CA -1.136 53.742 54.840 0.063 0.000 0.817 73 L CB 0.679 42.806 42.059 0.112 0.000 1.441 73 L HN 0.628 nan 8.230 nan 0.000 0.493 74 D N 0.031 120.454 120.400 0.039 0.000 2.371 74 D HA 0.007 4.646 4.640 -0.003 0.000 0.242 74 D C 0.422 176.753 176.300 0.052 0.000 1.218 74 D CA 0.358 54.378 54.000 0.033 0.000 0.945 74 D CB 0.436 41.245 40.800 0.016 0.000 1.137 74 D HN 0.594 nan 8.370 nan 0.000 0.464 75 N N 1.746 120.472 118.700 0.044 0.000 2.747 75 N HA -0.247 4.491 4.740 -0.003 0.000 0.249 75 N C -0.935 174.620 175.510 0.074 0.000 1.107 75 N CA 1.088 54.168 53.050 0.050 0.000 0.707 75 N CB -1.158 37.356 38.487 0.045 0.000 1.054 75 N HN 0.573 nan 8.380 nan 0.000 0.555 79 A N 0.867 123.856 122.820 0.282 0.000 2.343 79 A HA 0.791 5.110 4.320 -0.003 0.000 0.308 79 A C -0.954 176.764 177.584 0.223 0.000 1.092 79 A CA -0.647 51.585 52.037 0.325 0.000 0.751 79 A CB 1.126 20.254 19.000 0.214 0.000 1.203 79 A HN 1.138 nan 8.150 nan 0.000 0.452 80 L N 2.322 123.676 121.223 0.218 0.000 2.349 80 L HA 0.459 4.798 4.340 -0.003 0.000 0.275 80 L C -0.025 176.893 176.870 0.081 0.000 1.115 80 L CA 0.773 55.685 54.840 0.119 0.000 0.820 80 L CB 0.547 42.641 42.059 0.059 0.000 1.135 80 L HN 0.681 nan 8.230 nan 0.000 0.445 81 K N 4.723 125.160 120.400 0.062 0.000 2.477 81 K HA 0.482 4.800 4.320 -0.003 0.000 0.255 81 K C -0.846 175.748 176.600 -0.009 0.000 0.952 81 K CA -1.113 55.224 56.287 0.083 0.000 0.826 81 K CB 1.935 34.597 32.500 0.270 0.000 1.331 81 K HN 0.422 nan 8.250 nan 0.000 0.437 85 V N 1.706 121.770 119.914 0.250 0.000 2.686 85 V HA 0.297 4.416 4.120 -0.003 0.000 0.306 85 V C -0.757 175.500 176.094 0.272 0.000 1.065 85 V CA -0.963 61.474 62.300 0.229 0.000 0.894 85 V CB 2.037 33.882 31.823 0.036 0.000 1.004 85 V HN 0.761 nan 8.190 nan 0.000 0.424 86 D N 3.539 124.158 120.400 0.365 0.000 2.525 86 D HA 0.072 4.710 4.640 -0.003 0.000 0.235 86 D C 1.219 177.675 176.300 0.260 0.000 1.137 86 D CA 0.923 55.111 54.000 0.313 0.000 0.868 86 D CB 1.647 42.647 40.800 0.334 0.000 1.180 86 D HN 0.752 nan 8.370 nan 0.000 0.465 87 K N 3.261 123.772 120.400 0.185 0.000 2.063 87 K HA -0.120 4.198 4.320 -0.003 0.000 0.208 87 K C 1.977 178.664 176.600 0.145 0.000 1.048 87 K CA 1.644 58.013 56.287 0.137 0.000 0.928 87 K CB -1.130 31.416 32.500 0.077 0.000 0.713 87 K HN 0.631 nan 8.250 nan 0.000 0.442 88 G N -1.690 107.226 108.800 0.194 0.000 2.776 88 G HA2 0.112 4.070 3.960 -0.003 0.000 0.209 88 G HA3 0.112 4.070 3.960 -0.003 0.000 0.209 88 G C 0.659 175.557 174.900 -0.002 0.000 1.145 88 G CA 0.704 45.864 45.100 0.100 0.000 0.791 88 G HN 0.608 nan 8.290 nan 0.000 0.530 89 Y N -1.165 119.171 120.300 0.060 0.000 2.738 89 Y HA 0.327 4.877 4.550 0.001 0.000 0.249 89 Y C 1.999 177.920 175.900 0.035 0.000 1.157 89 Y CA -0.911 57.219 58.100 0.050 0.000 1.189 89 Y CB 0.476 38.974 38.460 0.063 0.000 1.262 89 Y HN 0.027 nan 8.280 nan 0.000 0.554 90 R N -0.499 120.090 120.500 0.149 0.000 2.307 90 R HA 0.040 4.378 4.340 -0.003 0.000 0.199 90 R C 0.137 176.470 176.300 0.055 0.000 1.000 90 R CA 0.532 56.683 56.100 0.085 0.000 1.023 90 R CB -0.051 30.291 30.300 0.069 0.000 0.908 90 R HN 0.081 nan 8.270 nan 0.000 0.473 91 N N 0.598 119.328 118.700 0.050 0.000 2.598 91 N HA 0.166 4.905 4.740 -0.003 0.000 0.309 91 N C -0.441 175.090 175.510 0.035 0.000 1.645 91 N CA -0.091 52.982 53.050 0.038 0.000 0.936 91 N CB 0.784 39.287 38.487 0.025 0.000 1.323 91 N HN -0.012 nan 8.380 nan 0.000 0.497 92 L N -0.016 121.239 121.223 0.054 0.000 3.069 92 L HA 0.420 4.759 4.340 -0.003 0.000 0.271 92 L C 0.783 177.687 176.870 0.056 0.000 1.201 92 L CA 0.161 55.035 54.840 0.056 0.000 1.015 92 L CB -0.176 41.934 42.059 0.085 0.000 1.371 92 L HN 0.141 nan 8.230 nan 0.000 0.574 93 K N -0.589 119.844 120.400 0.055 0.000 3.069 93 K HA -0.242 4.076 4.320 -0.003 0.000 0.267 93 K C 1.230 177.859 176.600 0.049 0.000 1.082 93 K CA 0.590 56.914 56.287 0.061 0.000 0.782 93 K CB -1.687 30.846 32.500 0.055 0.000 1.230 93 K HN 0.331 nan 8.250 nan 0.000 0.488 94 I N -0.495 120.097 120.570 0.036 0.000 2.286 94 I HA -0.179 3.989 4.170 -0.003 0.000 0.245 94 I C 2.623 178.722 176.117 -0.031 0.000 1.104 94 I CA 1.671 62.977 61.300 0.011 0.000 1.397 94 I CB -0.316 37.701 38.000 0.029 0.000 1.072 94 I HN 0.507 nan 8.210 nan 0.000 0.417 95 G N 1.109 109.849 108.800 -0.101 0.000 2.446 95 G HA2 -0.353 3.606 3.960 -0.003 0.000 0.217 95 G HA3 -0.353 3.606 3.960 -0.003 0.000 0.217 95 G C 1.647 176.588 174.900 0.069 0.000 1.168 95 G CA 1.248 46.199 45.100 -0.248 0.000 0.771 95 G HN 0.219 nan 8.290 nan 0.000 0.551 96 K N 0.691 121.225 120.400 0.225 0.000 2.032 96 K HA -0.084 4.234 4.320 -0.003 0.000 0.209 96 K C 2.721 179.384 176.600 0.105 0.000 1.048 96 K CA 1.750 58.185 56.287 0.247 0.000 0.927 96 K CB -0.385 32.218 32.500 0.172 0.000 0.712 96 K HN 0.171 nan 8.250 nan 0.000 0.441 97 K N 0.372 120.798 120.400 0.043 0.000 2.057 97 K HA -0.037 4.281 4.320 -0.003 0.000 0.207 97 K C 2.249 178.818 176.600 -0.052 0.000 1.049 97 K CA 1.566 57.844 56.287 -0.015 0.000 0.931 97 K CB -0.807 31.677 32.500 -0.025 0.000 0.714 97 K HN 0.287 nan 8.250 nan 0.000 0.440 98 L N -0.072 121.130 121.223 -0.034 0.000 1.994 98 L HA -0.154 4.184 4.340 -0.003 0.000 0.208 98 L C 2.483 179.339 176.870 -0.024 0.000 1.071 98 L CA 1.181 55.990 54.840 -0.052 0.000 0.745 98 L CB -0.556 41.480 42.059 -0.038 0.000 0.892 98 L HN 0.177 nan 8.230 nan 0.000 0.431 99 L N -0.006 121.259 121.223 0.069 0.000 2.012 99 L HA -0.257 4.081 4.340 -0.003 0.000 0.210 99 L C 2.098 178.994 176.870 0.043 0.000 1.073 99 L CA 1.914 56.828 54.840 0.123 0.000 0.748 99 L CB -0.806 41.412 42.059 0.264 0.000 0.891 99 L HN 0.226 nan 8.230 nan 0.000 0.431 100 D N -0.473 119.932 120.400 0.007 0.000 2.158 100 D HA -0.238 4.401 4.640 -0.003 0.000 0.197 100 D C 2.159 178.395 176.300 -0.107 0.000 0.995 100 D CA 1.302 55.277 54.000 -0.043 0.000 0.846 100 D CB -0.039 40.733 40.800 -0.047 0.000 0.941 100 D HN 0.214 nan 8.370 nan 0.000 0.456 101 K N 0.731 121.016 120.400 -0.192 0.000 2.057 101 K HA -0.071 4.248 4.320 -0.003 0.000 0.207 101 K C 1.949 178.371 176.600 -0.298 0.000 1.049 101 K CA 0.730 56.785 56.287 -0.388 0.000 0.931 101 K CB -0.535 31.545 32.500 -0.700 0.000 0.714 101 K HN -0.032 nan 8.250 nan 0.000 0.440 102 V N 1.117 120.955 119.914 -0.127 0.000 2.261 102 V HA -0.166 3.952 4.120 -0.003 0.000 0.246 102 V C 1.741 177.866 176.094 0.052 0.000 1.047 102 V CA 1.423 63.772 62.300 0.081 0.000 1.015 102 V CB -0.339 31.571 31.823 0.144 0.000 0.642 102 V HN 0.236 nan 8.190 nan 0.000 0.446 106 C N 2.388 121.740 119.300 0.086 0.000 2.425 106 C HA 0.033 4.491 4.460 -0.003 0.000 0.277 106 C C 2.623 177.639 174.990 0.044 0.000 1.280 106 C CA 1.111 60.171 59.018 0.069 0.000 1.744 106 C CB -0.782 26.988 27.740 0.050 0.000 1.989 106 C HN 0.553 nan 8.230 nan 0.000 0.491 107 K N 0.753 121.168 120.400 0.025 0.000 2.057 107 K HA -0.163 4.156 4.320 -0.003 0.000 0.207 107 K C 1.868 178.483 176.600 0.025 0.000 1.049 107 K CA 1.450 57.746 56.287 0.015 0.000 0.931 107 K CB -0.244 32.256 32.500 -0.001 0.000 0.714 107 K HN 0.597 nan 8.250 nan 0.000 0.440 108 E N 0.822 121.043 120.200 0.034 0.000 2.153 108 E HA -0.196 4.153 4.350 -0.003 0.000 0.194 108 E C 1.458 178.085 176.600 0.045 0.000 0.988 108 E CA 1.019 57.442 56.400 0.039 0.000 0.811 108 E CB 0.077 29.808 29.700 0.051 0.000 0.746 108 E HN 0.328 nan 8.360 nan 0.000 0.466 109 Q N 0.225 120.058 119.800 0.055 0.000 2.246 109 Q HA 0.089 4.427 4.340 -0.003 0.000 0.202 109 Q C -0.465 175.563 176.000 0.048 0.000 0.883 109 Q CA -0.252 55.584 55.803 0.055 0.000 0.952 109 Q CB 0.440 29.221 28.738 0.071 0.000 1.078 109 Q HN 0.189 nan 8.270 nan 0.000 0.493 110 N N 0.662 119.386 118.700 0.040 0.000 2.735 110 N HA -0.195 4.544 4.740 -0.003 0.000 0.248 110 N C -0.911 174.625 175.510 0.044 0.000 1.083 110 N CA 0.874 53.946 53.050 0.036 0.000 0.703 110 N CB -1.368 37.139 38.487 0.033 0.000 1.005 110 N HN 0.367 nan 8.380 nan 0.000 0.550 111 I N 0.631 121.230 120.570 0.048 0.000 2.342 111 I HA 0.095 4.263 4.170 -0.003 0.000 0.291 111 I C 1.225 177.369 176.117 0.046 0.000 1.010 111 I CA -0.426 60.910 61.300 0.060 0.000 1.308 111 I CB 1.008 39.050 38.000 0.071 0.000 1.400 111 I HN -0.119 nan 8.210 nan 0.000 0.488 112 D N 4.558 124.996 120.400 0.064 0.000 2.323 112 D HA 0.150 4.788 4.640 -0.003 0.000 0.209 112 D C 0.714 177.044 176.300 0.049 0.000 0.973 112 D CA 0.564 54.600 54.000 0.060 0.000 0.874 112 D CB 0.699 41.552 40.800 0.087 0.000 0.930 112 D HN 0.740 nan 8.370 nan 0.000 0.521 113 G N -0.354 108.478 108.800 0.053 0.000 2.523 113 G HA2 0.538 4.496 3.960 -0.003 0.000 0.291 113 G HA3 0.538 4.496 3.960 -0.003 0.000 0.291 113 G C -1.741 173.121 174.900 -0.064 0.000 1.450 113 G CA -0.757 44.288 45.100 -0.093 0.000 0.790 113 G HN 0.002 nan 8.290 nan 0.000 0.496 114 I N 0.698 121.065 120.570 -0.338 0.000 2.468 114 I HA 0.347 4.516 4.170 -0.003 0.000 0.285 114 I C -1.125 174.989 176.117 -0.004 0.000 1.039 114 I CA -0.655 60.616 61.300 -0.048 0.000 1.074 114 I CB 1.868 39.871 38.000 0.004 0.000 1.228 114 I HN 0.408 nan 8.210 nan 0.000 0.436 115 Y N 6.391 126.892 120.300 0.335 0.000 2.403 115 Y HA 0.737 5.286 4.550 -0.003 0.000 0.323 115 Y C -0.070 176.064 175.900 0.390 0.000 1.226 115 Y CA -0.658 57.671 58.100 0.383 0.000 1.235 115 Y CB 1.755 40.392 38.460 0.295 0.000 1.248 115 Y HN 0.424 nan 8.280 nan 0.000 0.489 116 L N -0.497 121.020 121.223 0.490 0.000 2.582 116 L HA 1.005 5.344 4.340 -0.003 0.000 0.257 116 L C -0.833 176.277 176.870 0.399 0.000 0.974 116 L CA -0.758 54.302 54.840 0.367 0.000 0.851 116 L CB 1.868 43.871 42.059 -0.094 0.000 1.424 116 L HN 0.604 nan 8.230 nan 0.000 0.412 117 G N -0.554 108.503 108.800 0.429 0.000 2.448 117 G HA2 0.705 4.663 3.960 -0.003 0.000 0.324 117 G HA3 0.705 4.663 3.960 -0.003 0.000 0.324 117 G C -1.268 173.632 174.900 0.001 0.000 1.203 117 G CA -0.337 44.869 45.100 0.177 0.000 0.954 117 G HN 0.872 nan 8.290 nan 0.000 0.480 118 T N -0.122 114.364 114.554 -0.114 0.000 2.816 118 T HA 0.580 4.929 4.350 -0.003 0.000 0.299 118 T C -0.639 174.060 174.700 -0.002 0.000 1.230 118 T CA -0.601 61.497 62.100 -0.003 0.000 1.007 118 T CB 1.252 70.139 68.868 0.032 0.000 1.289 118 T HN 0.855 nan 8.240 nan 0.000 0.508 119 I N 0.830 121.477 120.570 0.128 0.000 2.488 119 I HA 0.572 4.740 4.170 -0.003 0.000 0.299 119 I C 0.880 177.011 176.117 0.023 0.000 0.984 119 I CA -0.778 60.542 61.300 0.034 0.000 1.250 119 I CB 1.513 39.508 38.000 -0.008 0.000 1.389 119 I HN 0.609 nan 8.210 nan 0.000 0.488 120 D N 2.308 122.690 120.400 -0.031 0.000 2.312 120 D HA -0.132 4.506 4.640 -0.003 0.000 0.211 120 D C 1.570 177.834 176.300 -0.061 0.000 0.964 120 D CA 0.631 54.614 54.000 -0.028 0.000 0.877 120 D CB -0.397 40.389 40.800 -0.024 0.000 0.924 120 D HN 0.465 nan 8.370 nan 0.000 0.515 121 K N -0.200 120.114 120.400 -0.144 0.000 2.211 121 K HA -0.057 4.261 4.320 -0.003 0.000 0.204 121 K C 0.614 177.067 176.600 -0.246 0.000 1.047 121 K CA 0.472 56.646 56.287 -0.189 0.000 0.935 121 K CB -0.985 31.337 32.500 -0.298 0.000 0.728 121 K HN 0.361 nan 8.250 nan 0.000 0.452 122 F N 0.714 120.551 119.950 -0.189 0.000 2.661 122 F HA 0.308 4.833 4.527 -0.003 0.000 0.356 122 F C 1.319 177.026 175.800 -0.157 0.000 1.244 122 F CA -1.075 56.716 58.000 -0.348 0.000 1.290 122 F CB -1.064 37.663 39.000 -0.455 0.000 1.677 122 F HN -0.056 nan 8.300 nan 0.000 0.649 123 I N -0.142 120.485 120.570 0.096 0.000 2.127 123 I HA -0.334 3.834 4.170 -0.003 0.000 0.241 123 I C 2.632 178.700 176.117 -0.081 0.000 1.075 123 I CA 1.646 62.940 61.300 -0.009 0.000 1.334 123 I CB -0.364 37.692 38.000 0.093 0.000 1.040 123 I HN 0.487 nan 8.210 nan 0.000 0.405 124 S N 0.551 116.320 115.700 0.114 0.000 2.382 124 S HA -0.170 4.298 4.470 -0.003 0.000 0.228 124 S C 2.211 176.810 174.600 -0.000 0.000 1.027 124 S CA 1.315 59.610 58.200 0.158 0.000 0.991 124 S CB -0.280 63.030 63.200 0.183 0.000 0.823 124 S HN 0.451 nan 8.310 nan 0.000 0.469 125 A N 1.380 124.121 122.820 -0.132 0.000 1.978 125 A HA -0.125 4.193 4.320 -0.003 0.000 0.220 125 A C 2.239 179.545 177.584 -0.463 0.000 1.170 125 A CA 1.556 53.347 52.037 -0.411 0.000 0.636 125 A CB -0.602 18.128 19.000 -0.450 0.000 0.810 125 A HN 0.638 nan 8.150 nan 0.000 0.448 126 Q N -0.907 118.750 119.800 -0.238 0.000 2.020 126 Q HA -0.191 4.148 4.340 -0.003 0.000 0.202 126 Q C 1.956 177.854 176.000 -0.170 0.000 0.982 126 Q CA 1.705 57.387 55.803 -0.201 0.000 0.838 126 Q CB -0.763 27.843 28.738 -0.220 0.000 0.899 126 Q HN 0.799 nan 8.270 nan 0.000 0.423 127 Y N 0.131 120.421 120.300 -0.016 0.000 2.207 127 Y HA -0.193 4.355 4.550 -0.002 0.000 0.287 127 Y C 2.169 178.036 175.900 -0.055 0.000 1.156 127 Y CA 0.638 58.735 58.100 -0.006 0.000 1.182 127 Y CB -0.960 37.513 38.460 0.021 0.000 0.979 127 Y HN 0.109 nan 8.280 nan 0.000 0.521 128 F N -0.350 119.529 119.950 -0.119 0.000 2.095 128 F HA -0.297 4.229 4.527 -0.003 0.000 0.298 128 F C 1.927 177.579 175.800 -0.248 0.000 1.104 128 F CA 1.446 59.299 58.000 -0.246 0.000 1.232 128 F CB -0.816 37.911 39.000 -0.455 0.000 0.987 128 F HN -0.011 nan 8.300 nan 0.000 0.475 129 Y N 0.276 120.431 120.300 -0.243 0.000 2.181 129 Y HA -0.166 4.383 4.550 -0.001 0.000 0.288 129 Y C 2.871 178.660 175.900 -0.184 0.000 1.146 129 Y CA 1.392 59.222 58.100 -0.451 0.000 1.164 129 Y CB -1.502 36.424 38.460 -0.891 0.000 0.982 129 Y HN 0.018 nan 8.280 nan 0.000 0.515 130 S N 0.079 115.790 115.700 0.018 0.000 2.399 130 S HA -0.158 4.311 4.470 -0.003 0.000 0.231 130 S C 1.568 176.201 174.600 0.055 0.000 1.022 130 S CA 1.309 59.580 58.200 0.119 0.000 0.983 130 S CB -0.289 63.018 63.200 0.179 0.000 0.803 130 S HN 0.495 nan 8.310 nan 0.000 0.480 131 N N 1.538 120.216 118.700 -0.037 0.000 2.412 131 N HA 0.102 4.841 4.740 -0.003 0.000 0.184 131 N C 0.031 175.449 175.510 -0.153 0.000 1.101 131 N CA 0.319 53.321 53.050 -0.079 0.000 0.881 131 N CB 0.017 38.454 38.487 -0.083 0.000 0.969 131 N HN 0.332 nan 8.380 nan 0.000 0.459 132 N N -0.086 118.499 118.700 -0.192 0.000 2.541 132 N HA 0.174 4.913 4.740 -0.003 0.000 0.297 132 N C 0.420 175.918 175.510 -0.020 0.000 1.503 132 N CA 0.100 53.041 53.050 -0.183 0.000 0.919 132 N CB 1.204 39.399 38.487 -0.487 0.000 1.305 132 N HN 0.162 nan 8.380 nan 0.000 0.501 133 G N 0.461 109.237 108.800 -0.040 0.000 2.157 133 G HA2 -0.269 3.690 3.960 -0.003 0.000 0.248 133 G HA3 -0.269 3.690 3.960 -0.003 0.000 0.248 133 G C -0.227 174.531 174.900 -0.235 0.000 0.979 133 G CA -0.252 44.758 45.100 -0.149 0.000 0.650 133 G HN 0.289 nan 8.290 nan 0.000 0.529 134 F N 1.561 121.480 119.950 -0.052 0.000 2.408 134 F HA 0.638 5.164 4.527 -0.003 0.000 0.344 134 F C 1.088 176.971 175.800 0.139 0.000 1.112 134 F CA -0.710 57.296 58.000 0.011 0.000 1.096 134 F CB 1.125 40.123 39.000 -0.004 0.000 1.129 134 F HN 0.300 nan 8.300 nan 0.000 0.486 135 R N 1.747 122.435 120.500 0.314 0.000 2.604 135 R HA 0.490 4.829 4.340 -0.003 0.000 0.287 135 R C -0.808 175.678 176.300 0.309 0.000 0.970 135 R CA -0.905 55.360 56.100 0.275 0.000 0.946 135 R CB 1.495 31.887 30.300 0.154 0.000 1.127 135 R HN 0.650 nan 8.270 nan 0.000 0.473 136 E N 3.288 123.574 120.200 0.143 0.000 2.289 136 E HA 0.226 4.574 4.350 -0.003 0.000 0.278 136 E C -0.288 176.266 176.600 -0.076 0.000 1.032 136 E CA -0.611 55.667 56.400 -0.203 0.000 0.854 136 E CB 0.759 30.276 29.700 -0.305 0.000 1.046 136 E HN 0.558 nan 8.360 nan 0.000 0.409 137 I N 0.106 120.630 120.570 -0.076 0.000 3.067 137 I HA 0.532 4.701 4.170 -0.003 0.000 0.312 137 I C -0.685 175.432 176.117 -0.000 0.000 1.073 137 I CA -1.243 60.054 61.300 -0.005 0.000 1.016 137 I CB 1.838 39.866 38.000 0.047 0.000 1.227 137 I HN 0.231 nan 8.210 nan 0.000 0.456 138 K N 1.619 122.003 120.400 -0.027 0.000 2.098 138 K HA 0.374 4.693 4.320 -0.003 0.000 0.261 138 K C 0.625 177.137 176.600 -0.148 0.000 0.987 138 K CA -0.629 55.638 56.287 -0.034 0.000 0.916 138 K CB 1.763 34.238 32.500 -0.042 0.000 1.039 138 K HN 0.561 nan 8.250 nan 0.000 0.455 139 R N 1.138 121.530 120.500 -0.181 0.000 2.103 139 R HA -0.165 4.174 4.340 -0.003 0.000 0.242 139 R C 1.907 178.001 176.300 -0.344 0.000 1.142 139 R CA 2.038 57.861 56.100 -0.462 0.000 0.960 139 R CB -0.541 29.616 30.300 -0.239 0.000 0.858 139 R HN 0.934 nan 8.270 nan 0.000 0.439 140 G N -0.347 108.338 108.800 -0.192 0.000 2.559 140 G HA2 -0.180 3.778 3.960 -0.003 0.000 0.216 140 G HA3 -0.180 3.778 3.960 -0.003 0.000 0.216 140 G C 0.587 175.394 174.900 -0.155 0.000 1.126 140 G CA 0.592 45.602 45.100 -0.149 0.000 0.778 140 G HN 0.321 nan 8.290 nan 0.000 0.543 141 D N 0.036 120.332 120.400 -0.174 0.000 2.348 141 D HA 0.084 4.722 4.640 -0.003 0.000 0.211 141 D C 1.209 177.379 176.300 -0.216 0.000 0.998 141 D CA -0.054 53.856 54.000 -0.150 0.000 0.873 141 D CB 0.260 41.000 40.800 -0.100 0.000 0.925 141 D HN 0.243 nan 8.370 nan 0.000 0.524 142 L N 2.796 123.808 121.223 -0.351 0.000 2.426 142 L HA 0.178 4.516 4.340 -0.003 0.000 0.271 142 L C -1.701 174.931 176.870 -0.397 0.000 1.169 142 L CA -1.414 53.101 54.840 -0.543 0.000 0.836 142 L CB 0.039 41.663 42.059 -0.725 0.000 1.112 142 L HN -0.124 nan 8.230 nan 0.000 0.465 143 P HA 0.074 nan 4.420 nan 0.000 0.274 143 P C 0.403 177.625 177.300 -0.130 0.000 1.246 143 P CA -0.524 62.427 63.100 -0.249 0.000 0.795 143 P CB 0.950 32.495 31.700 -0.258 0.000 1.006 144 S N -0.001 115.652 115.700 -0.079 0.000 2.419 144 S HA -0.146 4.323 4.470 -0.003 0.000 0.233 144 S C 1.592 176.182 174.600 -0.017 0.000 1.016 144 S CA 1.361 59.536 58.200 -0.043 0.000 0.974 144 S CB -1.310 61.867 63.200 -0.038 0.000 0.786 144 S HN 0.597 nan 8.310 nan 0.000 0.492 145 S N 0.007 115.700 115.700 -0.011 0.000 2.593 145 S HA 0.269 4.738 4.470 -0.003 0.000 0.217 145 S C 0.118 174.722 174.600 0.007 0.000 0.966 145 S CA -0.749 57.448 58.200 -0.006 0.000 0.914 145 S CB -0.776 62.420 63.200 -0.005 0.000 0.776 145 S HN 0.480 nan 8.310 nan 0.000 0.523 146 F N 4.773 124.647 119.950 -0.128 0.000 2.472 146 F HA 0.439 4.965 4.527 -0.003 0.000 0.364 146 F C -2.640 173.117 175.800 -0.072 0.000 1.090 146 F CA -2.674 55.256 58.000 -0.117 0.000 1.188 146 F CB 0.398 39.261 39.000 -0.229 0.000 1.105 146 F HN -0.010 nan 8.300 nan 0.000 0.536 147 P HA 0.123 nan 4.420 nan 0.000 0.276 147 P C -1.299 175.855 177.300 -0.243 0.000 1.264 147 P CA -0.156 62.755 63.100 -0.314 0.000 0.769 147 P CB 0.484 32.003 31.700 -0.302 0.000 0.840 148 K N 2.108 122.520 120.400 0.020 0.000 2.234 148 K HA 0.415 4.733 4.320 -0.003 0.000 0.282 148 K C -0.050 176.625 176.600 0.126 0.000 1.039 148 K CA -0.535 55.855 56.287 0.171 0.000 0.928 148 K CB 0.712 33.298 32.500 0.143 0.000 1.039 148 K HN 0.206 nan 8.250 nan 0.000 0.470 153 N N -0.715 117.842 118.700 -0.239 0.000 2.082 153 N HA 0.103 4.842 4.740 -0.003 0.000 0.228 153 N C -0.295 175.007 175.510 -0.346 0.000 1.341 153 N CA -0.232 52.707 53.050 -0.184 0.000 0.873 153 N CB 0.953 39.410 38.487 -0.049 0.000 1.137 153 N HN 0.030 nan 8.380 nan 0.000 0.505 154 R N 0.511 120.648 120.500 -0.606 0.000 2.575 154 R HA 0.446 4.784 4.340 -0.003 0.000 0.293 154 R C -1.521 174.302 176.300 -0.795 0.000 0.983 154 R CA -0.362 55.444 56.100 -0.491 0.000 0.887 154 R CB 1.179 31.411 30.300 -0.114 0.000 1.184 154 R HN 0.015 nan 8.270 nan 0.000 0.445 155 F N 1.805 121.625 119.950 -0.216 0.000 2.551 155 F HA 0.569 5.095 4.527 -0.002 0.000 0.316 155 F C -0.418 175.178 175.800 -0.339 0.000 1.089 155 F CA -0.731 57.180 58.000 -0.147 0.000 0.915 155 F CB 1.545 40.459 39.000 -0.143 0.000 1.186 155 F HN 0.329 nan 8.300 nan 0.000 0.456 156 Y N 0.616 121.035 120.300 0.198 0.000 2.615 156 Y HA 0.560 5.108 4.550 -0.002 0.000 0.341 156 Y C -1.458 174.634 175.900 0.320 0.000 1.089 156 Y CA -1.475 56.749 58.100 0.207 0.000 1.049 156 Y CB 2.254 40.757 38.460 0.072 0.000 1.296 156 Y HN 0.543 nan 8.280 nan 0.000 0.470 157 Y N 1.316 121.805 120.300 0.315 0.000 2.479 157 Y HA 0.630 5.179 4.550 -0.002 0.000 0.338 157 Y C -1.370 174.419 175.900 -0.186 0.000 1.055 157 Y CA -1.247 56.825 58.100 -0.047 0.000 1.023 157 Y CB 1.695 39.929 38.460 -0.377 0.000 1.287 157 Y HN 0.678 nan 8.280 nan 0.000 0.447 158 R N 4.779 124.491 120.500 -1.315 0.000 2.439 158 R HA 0.411 4.749 4.340 -0.003 0.000 0.310 158 R C -1.568 173.879 176.300 -1.423 0.000 0.955 158 R CA -0.708 54.575 56.100 -1.363 0.000 0.853 158 R CB 0.831 30.024 30.300 -1.845 0.000 1.171 158 R HN 0.804 nan 8.270 nan 0.000 0.449 159 N N 3.665 121.846 118.700 -0.865 0.000 2.488 159 N HA 0.147 4.885 4.740 -0.003 0.000 0.274 159 N C 0.397 175.731 175.510 -0.293 0.000 1.111 159 N CA -0.147 52.657 53.050 -0.410 0.000 0.974 159 N CB 0.969 39.440 38.487 -0.027 0.000 1.089 159 N HN 0.646 nan 8.380 nan 0.000 0.465 160 L N 2.251 123.354 121.223 -0.199 0.000 2.362 160 L HA 0.181 4.519 4.340 -0.003 0.000 0.204 160 L C 1.055 177.883 176.870 -0.069 0.000 1.060 160 L CA 0.081 54.839 54.840 -0.136 0.000 0.827 160 L CB -0.433 41.560 42.059 -0.110 0.000 1.027 160 L HN 0.544 nan 8.230 nan 0.000 0.474 161 K N 0.000 120.381 120.400 -0.032 0.000 2.780 161 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 161 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 161 K CB 0.000 32.509 32.500 0.015 0.000 1.064 161 K HN 0.000 nan 8.250 nan 0.000 0.543