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 2wvj_1_F DATA FIRST_RESID 18 DATA SEQUENCE RGQIQVILGP MFSGKSTELM RRVRRFQIAQ YKCLVIKYAK DTRXXXXXXX DATA SEQUENCE XXXXXXXALP ACLLRDVAQE ALGVAVIGID EGQFFPDIVE FCEAMANAGK DATA SEQUENCE TVIVAALDGT FQRKPFGAIL NLVPLAESVV KLTAVCMECF REAAYSKRLG DATA SEQUENCE TEKEVEVIGG ADKYHSVCRL CYFK 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.293 176.300 -0.012 0.000 0.893 18 R CA 0.000 56.103 56.100 0.004 0.000 0.921 18 R CB 0.000 30.311 30.300 0.018 0.000 0.687 19 G N 1.818 110.600 108.800 -0.030 0.000 2.502 19 G HA2 0.584 4.544 3.960 -0.000 0.000 0.305 19 G HA3 0.584 4.544 3.960 -0.000 0.000 0.305 19 G C -0.898 173.972 174.900 -0.050 0.000 1.190 19 G CA -0.231 44.837 45.100 -0.054 0.000 0.933 19 G HN 0.583 nan 8.290 nan 0.000 0.503 20 Q N -1.650 118.110 119.800 -0.066 0.000 2.702 20 Q HA 0.539 4.879 4.340 -0.000 0.000 0.289 20 Q C -1.943 174.022 176.000 -0.059 0.000 0.923 20 Q CA -0.906 54.867 55.803 -0.051 0.000 0.787 20 Q CB 1.364 30.082 28.738 -0.033 0.000 1.476 20 Q HN 0.436 nan 8.270 nan 0.000 0.402 21 I N 1.392 121.939 120.570 -0.039 0.000 2.436 21 I HA 0.344 4.514 4.170 -0.000 0.000 0.289 21 I C -0.833 175.272 176.117 -0.019 0.000 1.010 21 I CA -0.638 60.643 61.300 -0.032 0.000 1.098 21 I CB 2.106 40.093 38.000 -0.023 0.000 1.266 21 I HN 0.516 nan 8.210 nan 0.000 0.434 22 Q N 5.354 125.144 119.800 -0.017 0.000 2.333 22 Q HA 0.637 4.977 4.340 -0.000 0.000 0.267 22 Q C -1.261 174.736 176.000 -0.005 0.000 1.012 22 Q CA -0.862 54.938 55.803 -0.005 0.000 0.824 22 Q CB 3.269 32.011 28.738 0.006 0.000 1.290 22 Q HN 0.397 nan 8.270 nan 0.000 0.449 23 V N 3.928 123.839 119.914 -0.005 0.000 2.409 23 V HA 0.445 4.565 4.120 -0.000 0.000 0.291 23 V C -0.380 175.708 176.094 -0.011 0.000 1.020 23 V CA -0.615 61.679 62.300 -0.010 0.000 0.848 23 V CB 1.293 33.109 31.823 -0.012 0.000 0.990 23 V HN 0.676 nan 8.190 nan 0.000 0.430 24 I N 6.295 126.857 120.570 -0.015 0.000 2.337 24 I HA 0.403 4.573 4.170 -0.000 0.000 0.285 24 I C -0.201 175.898 176.117 -0.031 0.000 1.041 24 I CA 0.001 61.291 61.300 -0.017 0.000 1.199 24 I CB 0.776 38.770 38.000 -0.011 0.000 1.370 24 I HN 0.395 nan 8.210 nan 0.000 0.470 25 L N 5.317 126.521 121.223 -0.031 0.000 2.400 25 L HA 0.959 5.299 4.340 -0.000 0.000 0.264 25 L C 0.631 177.475 176.870 -0.043 0.000 1.061 25 L CA -0.555 54.260 54.840 -0.041 0.000 0.799 25 L CB 1.640 43.680 42.059 -0.032 0.000 1.240 25 L HN 0.733 nan 8.230 nan 0.000 0.461 26 G N 0.039 108.808 108.800 -0.051 0.000 2.336 26 G HA2 0.226 4.186 3.960 -0.000 0.000 0.300 26 G HA3 0.226 4.186 3.960 -0.000 0.000 0.300 26 G C -3.265 171.600 174.900 -0.058 0.000 1.375 26 G CA -0.727 44.341 45.100 -0.054 0.000 0.885 26 G HN 0.323 nan 8.290 nan 0.000 0.599 27 P HA 0.368 nan 4.420 nan 0.000 0.289 27 P C 0.365 177.610 177.300 -0.092 0.000 1.299 27 P CA -0.456 62.620 63.100 -0.040 0.000 0.766 27 P CB 0.581 32.275 31.700 -0.011 0.000 1.226 28 M N -0.808 118.695 119.600 -0.161 0.000 2.250 28 M HA 0.102 4.582 4.480 -0.000 0.000 0.325 28 M C 0.273 176.401 176.300 -0.287 0.000 1.084 28 M CA 0.728 55.748 55.300 -0.465 0.000 1.161 28 M CB -0.828 31.259 32.600 -0.856 0.000 1.481 28 M HN 0.355 nan 8.290 nan 0.000 0.449 29 F N -1.019 118.944 119.950 0.022 0.000 2.988 29 F HA -0.285 4.242 4.527 -0.000 0.000 0.287 29 F C 1.397 177.208 175.800 0.019 0.000 0.781 29 F CA 0.465 58.483 58.000 0.031 0.000 1.221 29 F CB -2.471 36.559 39.000 0.051 0.000 1.392 29 F HN 0.719 nan 8.300 nan 0.000 0.425 30 S N -0.695 115.058 115.700 0.089 0.000 2.535 30 S HA 0.504 4.974 4.470 -0.000 0.000 0.214 30 S C 1.550 176.175 174.600 0.040 0.000 0.980 30 S CA 0.510 58.743 58.200 0.057 0.000 0.907 30 S CB 1.038 64.245 63.200 0.012 0.000 0.790 30 S HN 1.743 nan 8.310 nan 0.000 0.510 31 G N 1.990 110.815 108.800 0.041 0.000 2.171 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.238 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.238 31 G C 0.578 175.486 174.900 0.014 0.000 1.039 31 G CA 0.328 45.448 45.100 0.034 0.000 0.759 31 G HN 0.519 nan 8.290 nan 0.000 0.501 32 K N 0.169 120.566 120.400 -0.005 0.000 2.063 32 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 32 K C 2.630 179.229 176.600 -0.001 0.000 1.048 32 K CA 1.600 57.879 56.287 -0.013 0.000 0.928 32 K CB -0.228 32.249 32.500 -0.037 0.000 0.713 32 K HN 0.326 nan 8.250 nan 0.000 0.442 33 S N 0.462 116.165 115.700 0.004 0.000 2.368 33 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 33 S C 2.000 176.613 174.600 0.023 0.000 1.030 33 S CA 1.682 59.891 58.200 0.016 0.000 0.999 33 S CB -0.280 62.934 63.200 0.022 0.000 0.844 33 S HN 0.365 nan 8.310 nan 0.000 0.459 34 T N 1.285 115.854 114.554 0.024 0.000 2.777 34 T HA -0.081 4.269 4.350 -0.000 0.000 0.266 34 T C 1.859 176.572 174.700 0.022 0.000 1.040 34 T CA 1.483 63.599 62.100 0.026 0.000 1.141 34 T CB -0.310 68.575 68.868 0.028 0.000 0.868 34 T HN 0.387 nan 8.240 nan 0.000 0.444 35 E N 1.232 121.443 120.200 0.018 0.000 2.106 35 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 35 E C 2.006 178.620 176.600 0.023 0.000 0.984 35 E CA 0.694 57.104 56.400 0.017 0.000 0.806 35 E CB -0.599 29.108 29.700 0.011 0.000 0.750 35 E HN 0.376 nan 8.360 nan 0.000 0.458 36 L N -0.199 121.037 121.223 0.022 0.000 1.989 36 L HA -0.175 4.165 4.340 -0.000 0.000 0.211 36 L C 2.121 179.014 176.870 0.039 0.000 1.071 36 L CA 1.958 56.814 54.840 0.028 0.000 0.749 36 L CB -0.453 41.619 42.059 0.022 0.000 0.890 36 L HN 0.205 nan 8.230 nan 0.000 0.431 37 M N -0.772 118.849 119.600 0.035 0.000 2.229 37 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 37 M C 2.412 178.737 176.300 0.041 0.000 1.063 37 M CA 1.375 56.698 55.300 0.039 0.000 1.114 37 M CB -1.347 31.273 32.600 0.034 0.000 1.387 37 M HN 0.370 nan 8.290 nan 0.000 0.420 38 R N 0.299 120.818 120.500 0.032 0.000 2.073 38 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 38 R C 2.293 178.611 176.300 0.029 0.000 1.134 38 R CA 1.483 57.598 56.100 0.024 0.000 0.952 38 R CB 0.016 30.324 30.300 0.014 0.000 0.850 38 R HN 0.321 nan 8.270 nan 0.000 0.433 39 R N -0.301 120.228 120.500 0.050 0.000 2.066 39 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 39 R C 2.338 178.752 176.300 0.190 0.000 1.131 39 R CA 1.467 57.620 56.100 0.089 0.000 0.955 39 R CB -0.341 30.023 30.300 0.108 0.000 0.851 39 R HN 0.106 nan 8.270 nan 0.000 0.432 40 V N 1.273 121.283 119.914 0.161 0.000 2.295 40 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 40 V C 2.329 178.534 176.094 0.185 0.000 1.049 40 V CA 1.756 64.166 62.300 0.183 0.000 1.024 40 V CB -0.508 31.368 31.823 0.088 0.000 0.648 40 V HN 0.314 nan 8.190 nan 0.000 0.447 41 R N -0.361 120.203 120.500 0.106 0.000 2.120 41 R HA -0.134 4.206 4.340 -0.000 0.000 0.234 41 R C 2.507 178.838 176.300 0.053 0.000 1.123 41 R CA 1.262 57.407 56.100 0.077 0.000 0.975 41 R CB -0.364 29.963 30.300 0.046 0.000 0.866 41 R HN 0.488 nan 8.270 nan 0.000 0.446 42 R N -0.238 120.260 120.500 -0.003 0.000 2.091 42 R HA -0.147 4.193 4.340 -0.000 0.000 0.238 42 R C 1.965 178.163 176.300 -0.170 0.000 1.136 42 R CA 1.719 57.740 56.100 -0.132 0.000 0.959 42 R CB -0.289 29.846 30.300 -0.275 0.000 0.856 42 R HN 0.191 nan 8.270 nan 0.000 0.437 43 F N 0.331 120.264 119.950 -0.029 0.000 2.163 43 F HA -0.133 4.394 4.527 -0.000 0.000 0.297 43 F C 2.814 178.705 175.800 0.151 0.000 1.094 43 F CA 1.132 59.112 58.000 -0.033 0.000 1.290 43 F CB -0.328 38.523 39.000 -0.249 0.000 1.017 43 F HN 0.056 nan 8.300 nan 0.000 0.483 44 Q N 0.367 120.330 119.800 0.272 0.000 2.061 44 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 44 Q C 2.324 178.412 176.000 0.147 0.000 0.984 44 Q CA 1.496 57.416 55.803 0.195 0.000 0.846 44 Q CB -0.257 28.559 28.738 0.130 0.000 0.902 44 Q HN 0.318 nan 8.270 nan 0.000 0.421 45 I N 0.444 121.077 120.570 0.105 0.000 2.423 45 I HA -0.177 3.993 4.170 -0.000 0.000 0.254 45 I C 1.497 177.660 176.117 0.077 0.000 1.151 45 I CA 1.287 62.627 61.300 0.068 0.000 1.421 45 I CB -0.749 37.272 38.000 0.034 0.000 1.079 45 I HN 0.228 nan 8.210 nan 0.000 0.431 46 A N -0.446 122.452 122.820 0.131 0.000 2.337 46 A HA 0.107 4.427 4.320 -0.000 0.000 0.227 46 A C 0.966 178.624 177.584 0.123 0.000 1.259 46 A CA -0.023 52.100 52.037 0.143 0.000 0.870 46 A CB -0.030 19.095 19.000 0.208 0.000 0.927 46 A HN 0.522 nan 8.150 nan 0.000 0.497 47 Q N -2.889 116.981 119.800 0.116 0.000 2.393 47 Q HA -0.199 4.141 4.340 -0.000 0.000 0.211 47 Q C -0.969 175.044 176.000 0.022 0.000 0.653 47 Q CA 0.822 56.649 55.803 0.040 0.000 1.331 47 Q CB -2.589 26.132 28.738 -0.028 0.000 1.349 47 Q HN 0.746 nan 8.270 nan 0.000 0.824 48 Y N 1.501 121.853 120.300 0.087 0.000 2.497 48 Y HA 0.116 4.666 4.550 -0.000 0.000 0.334 48 Y C 1.314 177.246 175.900 0.052 0.000 1.199 48 Y CA 0.475 58.625 58.100 0.084 0.000 1.425 48 Y CB 0.582 39.133 38.460 0.151 0.000 1.291 48 Y HN -0.156 nan 8.280 nan 0.000 0.562 49 K N 3.190 123.691 120.400 0.169 0.000 2.339 49 K HA 0.320 4.639 4.320 -0.000 0.000 0.286 49 K C -1.041 175.616 176.600 0.096 0.000 1.050 49 K CA -0.209 56.139 56.287 0.102 0.000 0.956 49 K CB 0.243 32.776 32.500 0.056 0.000 0.990 49 K HN 0.557 nan 8.250 nan 0.000 0.475 50 C N 3.343 122.687 119.300 0.073 0.000 2.707 50 C HA 0.627 5.087 4.460 -0.000 0.000 0.313 50 C C -0.929 174.080 174.990 0.031 0.000 1.209 50 C CA -1.058 57.986 59.018 0.044 0.000 1.635 50 C CB 0.903 28.680 27.740 0.061 0.000 2.206 50 C HN 0.735 nan 8.230 nan 0.000 0.485 51 L N 2.411 123.644 121.223 0.018 0.000 2.436 51 L HA 0.853 5.193 4.340 -0.000 0.000 0.268 51 L C -1.016 175.863 176.870 0.015 0.000 0.974 51 L CA -0.096 54.756 54.840 0.020 0.000 0.826 51 L CB 1.744 43.818 42.059 0.025 0.000 1.291 51 L HN 0.545 nan 8.230 nan 0.000 0.406 52 V N 5.882 125.805 119.914 0.016 0.000 2.513 52 V HA 0.559 4.679 4.120 -0.000 0.000 0.299 52 V C -0.102 175.995 176.094 0.005 0.000 1.035 52 V CA -0.409 61.898 62.300 0.013 0.000 0.889 52 V CB 1.706 33.544 31.823 0.023 0.000 0.988 52 V HN 0.632 nan 8.190 nan 0.000 0.440 53 I N 4.995 125.559 120.570 -0.011 0.000 2.433 53 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 53 I C -0.130 176.024 176.117 0.061 0.000 1.001 53 I CA -0.504 60.782 61.300 -0.024 0.000 1.119 53 I CB 1.786 39.682 38.000 -0.173 0.000 1.289 53 I HN 0.689 nan 8.210 nan 0.000 0.438 54 K N 4.801 125.280 120.400 0.131 0.000 2.340 54 K HA 0.445 4.765 4.320 -0.000 0.000 0.244 54 K C -1.197 175.618 176.600 0.358 0.000 0.973 54 K CA -0.906 55.510 56.287 0.215 0.000 0.828 54 K CB 1.828 34.398 32.500 0.118 0.000 1.226 54 K HN 0.367 nan 8.250 nan 0.000 0.437 55 Y N 1.658 122.068 120.300 0.184 0.000 2.496 55 Y HA 0.201 4.751 4.550 -0.000 0.000 0.334 55 Y C 1.100 176.956 175.900 -0.074 0.000 1.080 55 Y CA -0.037 58.042 58.100 -0.036 0.000 1.355 55 Y CB 0.935 39.253 38.460 -0.237 0.000 1.193 55 Y HN 0.877 nan 8.280 nan 0.000 0.523 56 A N 6.050 128.588 122.820 -0.471 0.000 1.969 56 A HA -0.127 4.193 4.320 -0.000 0.000 0.218 56 A C 1.924 179.184 177.584 -0.540 0.000 1.169 56 A CA 1.379 53.178 52.037 -0.396 0.000 0.635 56 A CB -0.298 18.543 19.000 -0.266 0.000 0.810 56 A HN 0.819 nan 8.150 nan 0.000 0.445 57 K N -0.178 119.608 120.400 -1.024 0.000 2.525 57 K HA -0.027 4.293 4.320 -0.000 0.000 0.192 57 K C -0.338 175.998 176.600 -0.441 0.000 1.029 57 K CA 0.365 56.227 56.287 -0.708 0.000 1.029 57 K CB 0.079 32.122 32.500 -0.761 0.000 0.814 57 K HN 0.296 nan 8.250 nan 0.000 0.503 58 D N 1.558 121.737 120.400 -0.368 0.000 2.485 58 D HA 0.025 4.665 4.640 -0.000 0.000 0.229 58 D C 0.227 176.473 176.300 -0.089 0.000 1.101 58 D CA -0.076 53.840 54.000 -0.140 0.000 0.906 58 D CB 1.055 41.843 40.800 -0.021 0.000 1.019 58 D HN 0.070 nan 8.370 nan 0.000 0.516 59 T N 0.175 114.683 114.554 -0.076 0.000 3.206 59 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 59 T C 1.087 175.777 174.700 -0.016 0.000 1.042 59 T CA -0.444 61.626 62.100 -0.051 0.000 0.931 59 T CB 0.356 69.189 68.868 -0.059 0.000 1.029 59 T HN 0.125 nan 8.240 nan 0.000 0.564 76 L N 2.483 123.716 121.223 0.017 0.000 2.331 76 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 76 L C -1.927 174.959 176.870 0.027 0.000 1.106 76 L CA -1.710 53.139 54.840 0.014 0.000 0.824 76 L CB 0.981 43.044 42.059 0.006 0.000 1.142 76 L HN 0.369 nan 8.230 nan 0.000 0.443 77 P HA 0.371 nan 4.420 nan 0.000 0.279 77 P C -1.082 176.250 177.300 0.053 0.000 1.239 77 P CA -0.251 62.868 63.100 0.032 0.000 0.789 77 P CB 1.804 33.498 31.700 -0.012 0.000 0.933 78 A N 1.937 124.837 122.820 0.133 0.000 2.606 78 A HA 0.516 4.836 4.320 -0.000 0.000 0.293 78 A C 0.320 178.096 177.584 0.319 0.000 1.082 78 A CA -0.454 51.703 52.037 0.200 0.000 0.685 78 A CB 0.565 19.669 19.000 0.175 0.000 1.284 78 A HN 0.500 nan 8.150 nan 0.000 0.408 79 C N -0.115 119.338 119.300 0.254 0.000 2.964 79 C HA 0.512 4.972 4.460 -0.000 0.000 0.358 79 C C 0.236 175.439 174.990 0.355 0.000 1.289 79 C CA 0.204 59.353 59.018 0.220 0.000 1.856 79 C CB -0.967 26.815 27.740 0.070 0.000 2.488 79 C HN 0.600 nan 8.230 nan 0.000 0.604 80 L N 0.411 121.838 121.223 0.340 0.000 2.408 80 L HA 0.375 4.715 4.340 -0.000 0.000 0.268 80 L C 0.506 177.421 176.870 0.076 0.000 0.986 80 L CA -0.449 54.557 54.840 0.276 0.000 0.820 80 L CB 1.781 43.924 42.059 0.140 0.000 1.303 80 L HN 0.105 nan 8.230 nan 0.000 0.411 81 L N 1.931 123.059 121.223 -0.158 0.000 2.201 81 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 81 L C 2.618 179.311 176.870 -0.295 0.000 1.105 81 L CA 1.054 55.518 54.840 -0.627 0.000 0.775 81 L CB -0.469 40.858 42.059 -1.219 0.000 0.913 81 L HN 0.726 nan 8.230 nan 0.000 0.440 82 R N 0.720 121.195 120.500 -0.043 0.000 2.140 82 R HA -0.246 4.094 4.340 -0.000 0.000 0.250 82 R C 1.377 177.704 176.300 0.044 0.000 1.150 82 R CA 2.259 58.397 56.100 0.064 0.000 0.966 82 R CB -0.384 29.956 30.300 0.068 0.000 0.869 82 R HN 0.348 nan 8.270 nan 0.000 0.445 83 D N -0.271 120.137 120.400 0.014 0.000 2.378 83 D HA -0.066 4.574 4.640 -0.000 0.000 0.222 83 D C 1.102 177.408 176.300 0.010 0.000 0.980 83 D CA 0.669 54.681 54.000 0.019 0.000 0.907 83 D CB 0.449 41.266 40.800 0.027 0.000 0.899 83 D HN 0.142 nan 8.370 nan 0.000 0.527 84 V N -0.338 119.571 119.914 -0.009 0.000 3.330 84 V HA 0.274 4.394 4.120 -0.000 0.000 0.309 84 V C 1.614 177.763 176.094 0.093 0.000 1.481 84 V CA 0.420 62.720 62.300 -0.001 0.000 1.068 84 V CB 0.679 32.452 31.823 -0.083 0.000 0.935 84 V HN 0.071 nan 8.190 nan 0.000 0.453 85 A N -0.468 122.448 122.820 0.159 0.000 1.968 85 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 85 A C 1.939 179.592 177.584 0.116 0.000 1.169 85 A CA 1.978 54.169 52.037 0.257 0.000 0.638 85 A CB -0.244 18.904 19.000 0.247 0.000 0.812 85 A HN 0.624 nan 8.150 nan 0.000 0.446 86 Q N -0.361 119.483 119.800 0.073 0.000 2.050 86 Q HA -0.243 4.097 4.340 -0.000 0.000 0.202 86 Q C 1.777 177.799 176.000 0.037 0.000 0.980 86 Q CA 1.943 57.771 55.803 0.042 0.000 0.840 86 Q CB -0.123 28.634 28.738 0.032 0.000 0.898 86 Q HN 0.633 nan 8.270 nan 0.000 0.424 87 E N 0.579 120.805 120.200 0.044 0.000 2.085 87 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 87 E C 1.787 178.413 176.600 0.043 0.000 0.994 87 E CA 1.447 57.870 56.400 0.038 0.000 0.801 87 E CB -0.379 29.342 29.700 0.035 0.000 0.743 87 E HN 0.506 nan 8.360 nan 0.000 0.453 88 A N 0.303 123.168 122.820 0.074 0.000 2.015 88 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 88 A C 1.908 179.495 177.584 0.004 0.000 1.163 88 A CA 0.827 52.906 52.037 0.071 0.000 0.646 88 A CB -0.370 18.742 19.000 0.186 0.000 0.806 88 A HN 0.158 nan 8.150 nan 0.000 0.448 89 L N -0.450 120.773 121.223 -0.001 0.000 2.131 89 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 89 L C 2.294 179.155 176.870 -0.014 0.000 1.092 89 L CA 1.718 56.545 54.840 -0.022 0.000 0.759 89 L CB -1.055 40.995 42.059 -0.015 0.000 0.903 89 L HN 0.398 nan 8.230 nan 0.000 0.435 90 G N -1.982 106.818 108.800 -0.000 0.000 3.314 90 G HA2 0.297 4.257 3.960 -0.000 0.000 0.238 90 G HA3 0.297 4.257 3.960 -0.000 0.000 0.238 90 G C 0.032 174.935 174.900 0.006 0.000 1.184 90 G CA 0.078 45.180 45.100 0.002 0.000 0.806 90 G HN 0.084 nan 8.290 nan 0.000 0.536 91 V N -0.922 118.994 119.914 0.003 0.000 3.074 91 V HA 0.679 4.799 4.120 -0.000 0.000 0.314 91 V C 0.654 176.750 176.094 0.004 0.000 1.117 91 V CA 0.032 62.338 62.300 0.010 0.000 1.014 91 V CB 2.029 33.860 31.823 0.013 0.000 1.057 91 V HN 0.133 nan 8.190 nan 0.000 0.438 92 A N 2.755 125.592 122.820 0.028 0.000 2.035 92 A HA 0.472 4.792 4.320 -0.000 0.000 0.208 92 A C 0.260 177.794 177.584 -0.084 0.000 1.206 92 A CA 0.383 52.441 52.037 0.035 0.000 0.773 92 A CB 0.391 19.517 19.000 0.211 0.000 0.878 92 A HN 0.616 nan 8.150 nan 0.000 0.469 93 V N 1.299 121.147 119.914 -0.111 0.000 2.483 93 V HA 0.436 4.556 4.120 -0.000 0.000 0.297 93 V C -1.139 174.882 176.094 -0.123 0.000 1.027 93 V CA -0.306 61.848 62.300 -0.244 0.000 0.855 93 V CB 1.451 33.032 31.823 -0.404 0.000 0.995 93 V HN 0.347 nan 8.190 nan 0.000 0.424 94 I N 3.994 124.497 120.570 -0.111 0.000 2.362 94 I HA 0.671 4.841 4.170 -0.000 0.000 0.289 94 I C 0.715 176.816 176.117 -0.026 0.000 0.994 94 I CA -0.262 61.021 61.300 -0.027 0.000 1.158 94 I CB 1.890 39.915 38.000 0.042 0.000 1.315 94 I HN 0.691 nan 8.210 nan 0.000 0.451 95 G N 6.949 115.742 108.800 -0.011 0.000 2.379 95 G HA2 0.788 4.748 3.960 -0.000 0.000 0.327 95 G HA3 0.788 4.748 3.960 -0.000 0.000 0.327 95 G C -0.781 174.114 174.900 -0.009 0.000 1.145 95 G CA -0.442 44.655 45.100 -0.005 0.000 0.905 95 G HN 0.506 nan 8.290 nan 0.000 0.466 96 I N 1.653 122.216 120.570 -0.010 0.000 2.439 96 I HA 0.209 4.379 4.170 -0.000 0.000 0.285 96 I C -1.089 175.047 176.117 0.033 0.000 1.021 96 I CA -0.739 60.544 61.300 -0.027 0.000 1.091 96 I CB 2.217 40.160 38.000 -0.095 0.000 1.242 96 I HN 0.344 nan 8.210 nan 0.000 0.439 97 D N 5.503 125.953 120.400 0.084 0.000 2.210 97 D HA 0.229 4.869 4.640 -0.000 0.000 0.249 97 D C -0.104 176.299 176.300 0.172 0.000 1.062 97 D CA 0.312 54.372 54.000 0.101 0.000 0.891 97 D CB 0.869 41.725 40.800 0.095 0.000 1.186 97 D HN 0.543 nan 8.370 nan 0.000 0.432 98 E N 1.588 121.832 120.200 0.074 0.000 2.271 98 E HA -0.204 4.146 4.350 -0.000 0.000 0.223 98 E C 1.009 177.600 176.600 -0.014 0.000 1.223 98 E CA 0.376 56.781 56.400 0.009 0.000 0.704 98 E CB -1.332 28.462 29.700 0.156 0.000 1.194 98 E HN 0.684 nan 8.360 nan 0.000 0.375 99 G N 1.489 110.290 108.800 0.001 0.000 2.479 99 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.220 99 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.220 99 G C 1.454 176.306 174.900 -0.080 0.000 1.115 99 G CA 0.999 46.151 45.100 0.086 0.000 0.757 99 G HN 0.494 nan 8.290 nan 0.000 0.560 100 Q N -0.110 119.440 119.800 -0.417 0.000 2.291 100 Q HA -0.059 4.281 4.340 -0.000 0.000 0.206 100 Q C 1.732 177.313 176.000 -0.698 0.000 0.976 100 Q CA 0.958 56.367 55.803 -0.657 0.000 0.875 100 Q CB -0.642 27.334 28.738 -1.270 0.000 0.927 100 Q HN 0.561 nan 8.270 nan 0.000 0.450 101 F N -0.285 119.297 119.950 -0.613 0.000 2.776 101 F HA 0.234 4.761 4.527 -0.000 0.000 0.300 101 F C 0.177 175.514 175.800 -0.772 0.000 1.116 101 F CA -0.503 56.966 58.000 -0.886 0.000 1.375 101 F CB 0.384 38.270 39.000 -1.857 0.000 1.109 101 F HN -0.136 nan 8.300 nan 0.000 0.585 102 F N 1.594 121.467 119.950 -0.128 0.000 2.404 102 F HA 0.281 4.808 4.527 -0.000 0.000 0.358 102 F C -1.587 174.196 175.800 -0.028 0.000 1.120 102 F CA -2.798 55.170 58.000 -0.053 0.000 1.144 102 F CB 0.410 39.366 39.000 -0.074 0.000 1.133 102 F HN -0.210 nan 8.300 nan 0.000 0.495 103 P HA -0.148 nan 4.420 nan 0.000 0.220 103 P C 0.486 177.852 177.300 0.110 0.000 1.148 103 P CA 1.244 64.408 63.100 0.107 0.000 0.803 103 P CB 0.115 31.873 31.700 0.096 0.000 0.782 104 D N -1.573 118.908 120.400 0.136 0.000 2.463 104 D HA 0.030 4.670 4.640 -0.000 0.000 0.224 104 D C 1.404 177.772 176.300 0.113 0.000 1.174 104 D CA -0.589 53.478 54.000 0.111 0.000 0.829 104 D CB -0.900 39.963 40.800 0.105 0.000 0.993 104 D HN 0.030 nan 8.370 nan 0.000 0.497 105 I N 0.392 121.028 120.570 0.111 0.000 2.194 105 I HA -0.286 3.884 4.170 -0.000 0.000 0.246 105 I C 1.819 178.001 176.117 0.108 0.000 1.093 105 I CA 1.285 62.641 61.300 0.093 0.000 1.355 105 I CB 0.104 38.155 38.000 0.085 0.000 1.046 105 I HN -0.034 nan 8.210 nan 0.000 0.413 106 V N 0.378 120.342 119.914 0.083 0.000 2.323 106 V HA -0.258 3.862 4.120 -0.000 0.000 0.244 106 V C 2.459 178.593 176.094 0.066 0.000 1.041 106 V CA 2.107 64.445 62.300 0.062 0.000 1.025 106 V CB -0.862 30.987 31.823 0.043 0.000 0.656 106 V HN 0.534 nan 8.190 nan 0.000 0.451 107 E N -0.211 120.037 120.200 0.080 0.000 2.058 107 E HA -0.282 4.068 4.350 -0.000 0.000 0.194 107 E C 2.135 178.784 176.600 0.081 0.000 0.997 107 E CA 1.892 58.334 56.400 0.070 0.000 0.801 107 E CB -0.221 29.526 29.700 0.078 0.000 0.746 107 E HN 0.557 nan 8.360 nan 0.000 0.450 108 F N 0.775 120.709 119.950 -0.026 0.000 2.113 108 F HA -0.205 4.322 4.527 -0.000 0.000 0.297 108 F C 2.373 178.141 175.800 -0.054 0.000 1.103 108 F CA 1.583 59.555 58.000 -0.046 0.000 1.248 108 F CB -0.452 38.504 39.000 -0.073 0.000 0.999 108 F HN 0.151 nan 8.300 nan 0.000 0.475 109 C N 0.370 119.749 119.300 0.133 0.000 2.429 109 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 109 C C 2.689 177.626 174.990 -0.088 0.000 1.262 109 C CA 1.507 60.535 59.018 0.016 0.000 1.733 109 C CB -1.067 26.718 27.740 0.075 0.000 2.010 109 C HN 0.628 nan 8.230 nan 0.000 0.483 110 E N 1.423 121.591 120.200 -0.054 0.000 2.047 110 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 110 E C 2.115 178.655 176.600 -0.100 0.000 0.987 110 E CA 1.762 58.125 56.400 -0.061 0.000 0.799 110 E CB -0.400 29.283 29.700 -0.028 0.000 0.752 110 E HN 0.476 nan 8.360 nan 0.000 0.449 111 A N 0.623 123.367 122.820 -0.126 0.000 1.908 111 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 111 A C 2.213 179.669 177.584 -0.213 0.000 1.181 111 A CA 2.084 54.030 52.037 -0.152 0.000 0.627 111 A CB -0.530 18.381 19.000 -0.149 0.000 0.818 111 A HN 0.311 nan 8.150 nan 0.000 0.445 112 M N -0.615 118.782 119.600 -0.339 0.000 2.099 112 M HA -0.050 4.430 4.480 -0.000 0.000 0.262 112 M C 2.559 178.734 176.300 -0.207 0.000 1.067 112 M CA 1.565 56.657 55.300 -0.346 0.000 1.124 112 M CB -1.586 30.677 32.600 -0.561 0.000 1.353 112 M HN 0.476 nan 8.290 nan 0.000 0.410 113 A N 0.828 123.545 122.820 -0.170 0.000 1.933 113 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 113 A C 1.920 179.451 177.584 -0.089 0.000 1.175 113 A CA 1.738 53.707 52.037 -0.114 0.000 0.628 113 A CB -0.781 18.166 19.000 -0.088 0.000 0.814 113 A HN 0.497 nan 8.150 nan 0.000 0.444 114 N N 0.148 118.795 118.700 -0.088 0.000 2.459 114 N HA 0.010 4.750 4.740 -0.000 0.000 0.181 114 N C 1.360 176.830 175.510 -0.066 0.000 1.046 114 N CA 1.119 54.129 53.050 -0.067 0.000 0.904 114 N CB -0.323 38.129 38.487 -0.059 0.000 0.964 114 N HN 0.482 nan 8.380 nan 0.000 0.444 115 A N -0.456 122.312 122.820 -0.086 0.000 2.275 115 A HA 0.472 4.792 4.320 -0.000 0.000 0.212 115 A C 1.407 178.952 177.584 -0.065 0.000 1.201 115 A CA 0.593 52.584 52.037 -0.076 0.000 0.843 115 A CB -0.172 18.770 19.000 -0.096 0.000 0.873 115 A HN 0.261 nan 8.150 nan 0.000 0.492 116 G N -0.815 107.946 108.800 -0.065 0.000 2.159 116 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.227 116 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.227 116 G C 0.060 174.924 174.900 -0.061 0.000 0.986 116 G CA 0.282 45.353 45.100 -0.049 0.000 0.651 116 G HN 0.493 nan 8.290 nan 0.000 0.523 117 K N 1.051 121.395 120.400 -0.093 0.000 2.144 117 K HA 0.616 4.936 4.320 -0.000 0.000 0.270 117 K C 0.375 176.887 176.600 -0.146 0.000 1.005 117 K CA -0.008 56.208 56.287 -0.118 0.000 0.932 117 K CB 1.019 33.437 32.500 -0.136 0.000 1.021 117 K HN 0.047 nan 8.250 nan 0.000 0.462 118 T N 2.078 116.504 114.554 -0.213 0.000 2.729 118 T HA 0.276 4.626 4.350 -0.000 0.000 0.296 118 T C -0.612 173.953 174.700 -0.226 0.000 0.928 118 T CA -0.597 61.344 62.100 -0.265 0.000 1.045 118 T CB 0.234 68.802 68.868 -0.500 0.000 0.902 118 T HN 0.140 nan 8.240 nan 0.000 0.500 119 V N 6.227 126.055 119.914 -0.143 0.000 2.384 119 V HA 0.500 4.620 4.120 -0.000 0.000 0.287 119 V C -0.040 176.019 176.094 -0.059 0.000 1.020 119 V CA -0.807 61.441 62.300 -0.086 0.000 0.850 119 V CB 1.175 32.965 31.823 -0.055 0.000 0.987 119 V HN 0.773 nan 8.190 nan 0.000 0.436 120 I N 5.227 125.770 120.570 -0.044 0.000 2.382 120 I HA 0.515 4.685 4.170 -0.000 0.000 0.286 120 I C -0.734 175.380 176.117 -0.006 0.000 1.002 120 I CA -0.775 60.512 61.300 -0.021 0.000 1.135 120 I CB 1.999 39.990 38.000 -0.015 0.000 1.288 120 I HN 0.274 nan 8.210 nan 0.000 0.448 121 V N 5.382 125.294 119.914 -0.004 0.000 2.409 121 V HA 0.624 4.744 4.120 -0.000 0.000 0.291 121 V C 0.332 176.419 176.094 -0.010 0.000 1.020 121 V CA -0.592 61.705 62.300 -0.004 0.000 0.848 121 V CB 1.535 33.356 31.823 -0.003 0.000 0.990 121 V HN 0.821 nan 8.190 nan 0.000 0.430 122 A N 4.097 126.911 122.820 -0.009 0.000 2.290 122 A HA 0.965 5.285 4.320 -0.000 0.000 0.310 122 A C 0.112 177.665 177.584 -0.052 0.000 1.202 122 A CA 0.069 52.092 52.037 -0.024 0.000 0.837 122 A CB 0.986 19.979 19.000 -0.012 0.000 1.139 122 A HN 1.665 nan 8.150 nan 0.000 0.509 123 A N 2.008 124.775 122.820 -0.088 0.000 2.577 123 A HA 0.555 4.875 4.320 -0.000 0.000 0.297 123 A C -1.231 176.246 177.584 -0.178 0.000 1.060 123 A CA -0.637 51.301 52.037 -0.164 0.000 0.697 123 A CB 0.493 19.395 19.000 -0.163 0.000 1.281 123 A HN 0.853 nan 8.150 nan 0.000 0.402 124 L N 2.578 123.637 121.223 -0.275 0.000 2.499 124 L HA 0.122 4.462 4.340 -0.000 0.000 0.273 124 L C 1.547 178.345 176.870 -0.119 0.000 1.195 124 L CA 0.886 55.604 54.840 -0.204 0.000 0.882 124 L CB 0.125 42.019 42.059 -0.276 0.000 1.133 124 L HN 0.884 nan 8.230 nan 0.000 0.483 125 D N 1.207 121.589 120.400 -0.030 0.000 2.183 125 D HA 0.022 4.662 4.640 -0.000 0.000 0.205 125 D C 0.704 177.048 176.300 0.073 0.000 0.962 125 D CA 0.627 54.633 54.000 0.010 0.000 0.849 125 D CB 0.244 41.045 40.800 0.003 0.000 0.978 125 D HN 0.480 nan 8.370 nan 0.000 0.488 126 G N 0.233 109.095 108.800 0.104 0.000 2.482 126 G HA2 0.479 4.439 3.960 -0.000 0.000 0.317 126 G HA3 0.479 4.439 3.960 -0.000 0.000 0.317 126 G C 0.024 175.013 174.900 0.148 0.000 1.241 126 G CA -0.228 44.928 45.100 0.093 0.000 0.967 126 G HN 0.204 nan 8.290 nan 0.000 0.482 127 T N -1.252 113.254 114.554 -0.080 0.000 2.729 127 T HA 0.251 4.601 4.350 -0.000 0.000 0.298 127 T C 1.524 176.219 174.700 -0.009 0.000 1.013 127 T CA 0.247 62.207 62.100 -0.233 0.000 0.957 127 T CB 0.372 68.905 68.868 -0.559 0.000 1.130 127 T HN 0.909 nan 8.240 nan 0.000 0.526 128 F N -0.293 119.674 119.950 0.028 0.000 2.373 128 F HA 0.065 4.592 4.527 -0.000 0.000 0.300 128 F C 2.088 177.984 175.800 0.160 0.000 1.080 128 F CA 0.513 58.611 58.000 0.164 0.000 1.417 128 F CB -0.887 38.243 39.000 0.218 0.000 1.070 128 F HN 0.475 nan 8.300 nan 0.000 0.546 129 Q N 0.540 119.931 119.800 -0.683 0.000 2.319 129 Q HA 0.198 4.538 4.340 -0.000 0.000 0.202 129 Q C -0.041 175.806 176.000 -0.255 0.000 0.896 129 Q CA -0.198 55.310 55.803 -0.492 0.000 0.942 129 Q CB 0.086 28.406 28.738 -0.696 0.000 1.083 129 Q HN 0.409 nan 8.270 nan 0.000 0.510 130 R N 0.799 121.165 120.500 -0.224 0.000 3.422 130 R HA -0.171 4.169 4.340 -0.000 0.000 0.267 130 R C -0.858 175.336 176.300 -0.176 0.000 1.074 130 R CA 0.737 56.699 56.100 -0.230 0.000 0.718 130 R CB -1.685 28.336 30.300 -0.465 0.000 1.157 130 R HN 0.163 nan 8.270 nan 0.000 0.440 131 K N 0.238 120.531 120.400 -0.177 0.000 2.281 131 K HA 0.443 4.763 4.320 -0.000 0.000 0.242 131 K C -2.486 174.053 176.600 -0.102 0.000 0.971 131 K CA -2.313 53.888 56.287 -0.144 0.000 0.834 131 K CB 1.392 33.783 32.500 -0.182 0.000 1.181 131 K HN -0.245 nan 8.250 nan 0.000 0.435 132 P HA -0.093 nan 4.420 nan 0.000 0.262 132 P C -1.049 176.253 177.300 0.002 0.000 1.182 132 P CA 0.474 63.566 63.100 -0.013 0.000 0.761 132 P CB 0.142 31.835 31.700 -0.012 0.000 0.795 133 F N 4.005 123.895 119.950 -0.100 0.000 2.368 133 F HA 0.379 4.906 4.527 -0.000 0.000 0.362 133 F C 1.419 177.132 175.800 -0.145 0.000 1.137 133 F CA 0.350 58.267 58.000 -0.140 0.000 1.161 133 F CB -0.082 38.798 39.000 -0.201 0.000 1.265 133 F HN 0.644 nan 8.300 nan 0.000 0.530 134 G N 3.613 112.547 108.800 0.223 0.000 2.574 134 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 134 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 134 G C 0.624 175.559 174.900 0.059 0.000 1.212 134 G CA 0.126 45.298 45.100 0.120 0.000 0.979 134 G HN 1.166 nan 8.290 nan 0.000 0.557 135 A N -1.067 121.777 122.820 0.039 0.000 2.387 135 A HA 0.595 4.915 4.320 -0.000 0.000 0.234 135 A C 2.087 179.681 177.584 0.017 0.000 1.253 135 A CA 1.220 53.274 52.037 0.028 0.000 0.894 135 A CB -0.059 18.962 19.000 0.035 0.000 0.963 135 A HN 1.235 nan 8.150 nan 0.000 0.508 136 I N -0.060 120.512 120.570 0.003 0.000 2.264 136 I HA -0.227 3.943 4.170 -0.000 0.000 0.248 136 I C 1.974 178.087 176.117 -0.006 0.000 1.111 136 I CA 1.495 62.785 61.300 -0.016 0.000 1.382 136 I CB -0.068 37.894 38.000 -0.063 0.000 1.060 136 I HN 0.404 nan 8.210 nan 0.000 0.418 137 L N 0.180 121.404 121.223 0.002 0.000 2.376 137 L HA -0.122 4.218 4.340 -0.000 0.000 0.219 137 L C 1.789 178.661 176.870 0.003 0.000 1.133 137 L CA 0.447 55.288 54.840 0.001 0.000 0.816 137 L CB -0.869 41.192 42.059 0.003 0.000 0.933 137 L HN 0.279 nan 8.230 nan 0.000 0.449 138 N N 0.305 119.009 118.700 0.007 0.000 2.443 138 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 138 N C 1.846 177.361 175.510 0.007 0.000 1.037 138 N CA 0.935 53.990 53.050 0.008 0.000 0.896 138 N CB -0.052 38.443 38.487 0.013 0.000 0.959 138 N HN 0.398 nan 8.380 nan 0.000 0.442 139 L N 0.114 121.340 121.223 0.006 0.000 2.093 139 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 139 L C 2.082 178.952 176.870 -0.000 0.000 1.085 139 L CA 0.555 55.398 54.840 0.004 0.000 0.755 139 L CB -0.420 41.641 42.059 0.004 0.000 0.904 139 L HN -0.052 nan 8.230 nan 0.000 0.435 140 V N 0.706 120.620 119.914 -0.001 0.000 2.231 140 V HA -0.234 3.886 4.120 -0.000 0.000 0.250 140 V C -0.187 175.906 176.094 -0.002 0.000 1.058 140 V CA 2.300 64.599 62.300 -0.003 0.000 1.022 140 V CB -1.993 29.829 31.823 -0.003 0.000 0.640 140 V HN 0.407 nan 8.190 nan 0.000 0.445 141 P HA -0.056 nan 4.420 nan 0.000 0.230 141 P C 1.415 178.713 177.300 -0.003 0.000 1.158 141 P CA 1.214 64.313 63.100 -0.002 0.000 0.769 141 P CB -0.089 31.611 31.700 -0.001 0.000 0.807 142 L N -2.151 119.069 121.223 -0.004 0.000 2.585 142 L HA 0.280 4.620 4.340 -0.000 0.000 0.226 142 L C 1.079 177.943 176.870 -0.009 0.000 1.113 142 L CA -0.302 54.534 54.840 -0.006 0.000 0.876 142 L CB -0.170 41.885 42.059 -0.006 0.000 1.072 142 L HN -0.160 nan 8.230 nan 0.000 0.468 143 A N 0.475 123.291 122.820 -0.007 0.000 2.305 143 A HA 0.355 4.675 4.320 -0.000 0.000 0.322 143 A C 1.040 178.620 177.584 -0.007 0.000 1.187 143 A CA -0.551 51.481 52.037 -0.008 0.000 0.825 143 A CB 0.571 19.567 19.000 -0.007 0.000 1.164 143 A HN 0.245 nan 8.150 nan 0.000 0.498 144 E N 1.193 121.389 120.200 -0.008 0.000 2.358 144 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 144 E C 0.299 176.899 176.600 -0.001 0.000 1.010 144 E CA 0.875 57.273 56.400 -0.004 0.000 0.856 144 E CB 0.037 29.735 29.700 -0.003 0.000 0.795 144 E HN 0.376 nan 8.360 nan 0.000 0.504 145 S N 0.192 115.891 115.700 -0.001 0.000 2.614 145 S HA 0.479 4.949 4.470 -0.000 0.000 0.275 145 S C -1.373 173.226 174.600 -0.001 0.000 1.161 145 S CA -0.671 57.530 58.200 0.001 0.000 0.969 145 S CB 1.510 64.714 63.200 0.007 0.000 1.059 145 S HN -0.023 nan 8.310 nan 0.000 0.482 146 V N 5.043 124.956 119.914 -0.002 0.000 2.623 146 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 146 V C -0.338 175.753 176.094 -0.005 0.000 1.054 146 V CA -0.647 61.651 62.300 -0.005 0.000 0.882 146 V CB 1.637 33.457 31.823 -0.005 0.000 1.002 146 V HN 0.946 nan 8.190 nan 0.000 0.424 147 V N 1.639 121.549 119.914 -0.007 0.000 2.962 147 V HA 0.775 4.895 4.120 -0.000 0.000 0.313 147 V C -0.774 175.312 176.094 -0.015 0.000 1.099 147 V CA -1.030 61.265 62.300 -0.009 0.000 0.971 147 V CB 2.114 33.933 31.823 -0.007 0.000 1.028 147 V HN 0.859 nan 8.190 nan 0.000 0.430 148 K N 3.117 123.507 120.400 -0.018 0.000 2.394 148 K HA 0.661 4.981 4.320 -0.000 0.000 0.260 148 K C -0.959 175.623 176.600 -0.030 0.000 0.967 148 K CA -0.723 55.548 56.287 -0.027 0.000 0.855 148 K CB 1.489 33.971 32.500 -0.030 0.000 1.101 148 K HN 0.863 nan 8.250 nan 0.000 0.433 149 L N 1.863 123.068 121.223 -0.030 0.000 2.475 149 L HA 0.343 4.683 4.340 -0.000 0.000 0.253 149 L C 0.490 177.338 176.870 -0.037 0.000 1.198 149 L CA -0.445 54.380 54.840 -0.025 0.000 0.814 149 L CB 1.430 43.479 42.059 -0.017 0.000 1.134 149 L HN 0.633 nan 8.230 nan 0.000 0.478 150 T N 0.096 114.635 114.554 -0.025 0.000 2.863 150 T HA 0.681 5.031 4.350 -0.000 0.000 0.285 150 T C -0.407 174.293 174.700 0.001 0.000 1.009 150 T CA -0.358 61.724 62.100 -0.030 0.000 0.989 150 T CB 1.880 70.732 68.868 -0.026 0.000 1.004 150 T HN 0.693 nan 8.240 nan 0.000 0.455 151 A N 2.323 125.148 122.820 0.010 0.000 2.373 151 A HA 0.904 5.224 4.320 -0.000 0.000 0.291 151 A C -0.784 176.830 177.584 0.050 0.000 1.171 151 A CA -0.568 51.504 52.037 0.059 0.000 0.922 151 A CB 0.834 19.905 19.000 0.118 0.000 1.400 151 A HN 0.625 nan 8.150 nan 0.000 0.474 152 V N -0.084 119.873 119.914 0.071 0.000 2.427 152 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 152 V C 0.279 176.400 176.094 0.046 0.000 1.034 152 V CA -0.758 61.582 62.300 0.066 0.000 0.893 152 V CB 1.003 32.879 31.823 0.089 0.000 0.982 152 V HN 0.941 nan 8.190 nan 0.000 0.452 153 C N 6.467 125.777 119.300 0.016 0.000 2.651 153 C HA 0.174 4.634 4.460 -0.000 0.000 0.410 153 C C 1.769 176.637 174.990 -0.203 0.000 1.372 153 C CA -0.075 58.910 59.018 -0.056 0.000 1.707 153 C CB -0.895 26.806 27.740 -0.065 0.000 2.501 153 C HN 0.965 nan 8.230 nan 0.000 0.598 154 M N 3.429 122.883 119.600 -0.243 0.000 2.659 154 M HA 0.026 4.506 4.480 -0.000 0.000 0.243 154 M C 1.554 177.473 176.300 -0.635 0.000 1.111 154 M CA 1.265 56.318 55.300 -0.413 0.000 1.070 154 M CB -0.082 32.175 32.600 -0.570 0.000 1.525 154 M HN 0.783 nan 8.290 nan 0.000 0.517 155 E N -1.438 118.397 120.200 -0.608 0.000 2.441 155 E HA 0.011 4.361 4.350 -0.000 0.000 0.212 155 E C 1.490 177.721 176.600 -0.615 0.000 0.840 155 E CA 0.398 56.493 56.400 -0.507 0.000 1.143 155 E CB 0.737 30.331 29.700 -0.178 0.000 1.153 155 E HN 0.661 nan 8.360 nan 0.000 0.539 156 C N -1.685 117.247 119.300 -0.613 0.000 3.882 156 C HA 0.421 4.881 4.460 -0.000 0.000 0.340 156 C C 0.636 175.509 174.990 -0.196 0.000 1.563 156 C CA -0.473 58.334 59.018 -0.352 0.000 1.870 156 C CB -0.735 26.948 27.740 -0.095 0.000 2.795 156 C HN 0.495 nan 8.230 nan 0.000 0.692 157 F N 0.329 120.280 119.950 0.002 0.000 2.699 157 F HA -0.168 4.359 4.527 -0.000 0.000 0.343 157 F C 1.075 176.878 175.800 0.004 0.000 0.633 157 F CA 0.913 58.910 58.000 -0.006 0.000 1.365 157 F CB -1.893 37.100 39.000 -0.012 0.000 1.795 157 F HN 0.341 nan 8.300 nan 0.000 0.304 158 R N 0.969 121.528 120.500 0.099 0.000 2.584 158 R HA 0.382 4.722 4.340 -0.000 0.000 0.253 158 R C 0.547 176.877 176.300 0.049 0.000 1.251 158 R CA -0.803 55.341 56.100 0.073 0.000 1.129 158 R CB 0.278 30.611 30.300 0.056 0.000 1.239 158 R HN 0.208 nan 8.270 nan 0.000 0.595 159 E N 0.006 120.225 120.200 0.032 0.000 2.392 159 E HA 0.182 4.532 4.350 -0.000 0.000 0.264 159 E C -0.959 175.634 176.600 -0.012 0.000 1.024 159 E CA -0.177 56.229 56.400 0.010 0.000 0.903 159 E CB 1.138 30.836 29.700 -0.003 0.000 0.963 159 E HN 0.454 nan 8.360 nan 0.000 0.432 160 A N 2.031 124.834 122.820 -0.028 0.000 2.331 160 A HA 0.598 4.918 4.320 -0.000 0.000 0.320 160 A C 0.133 177.610 177.584 -0.179 0.000 1.138 160 A CA -0.237 51.765 52.037 -0.058 0.000 0.790 160 A CB 1.538 20.552 19.000 0.022 0.000 1.206 160 A HN 0.661 nan 8.150 nan 0.000 0.470 161 A N 1.751 124.299 122.820 -0.454 0.000 2.419 161 A HA 0.580 4.900 4.320 -0.000 0.000 0.233 161 A C -0.074 177.037 177.584 -0.788 0.000 1.217 161 A CA 0.350 51.937 52.037 -0.749 0.000 0.944 161 A CB 0.160 18.488 19.000 -1.120 0.000 1.025 161 A HN 0.755 nan 8.150 nan 0.000 0.524 162 Y N -0.953 119.366 120.300 0.031 0.000 2.576 162 Y HA 0.599 5.149 4.550 -0.000 0.000 0.346 162 Y C 0.048 176.031 175.900 0.138 0.000 1.018 162 Y CA -1.103 57.016 58.100 0.031 0.000 1.050 162 Y CB 1.859 40.273 38.460 -0.077 0.000 1.280 162 Y HN -0.067 nan 8.280 nan 0.000 0.474 163 S N 1.819 117.716 115.700 0.329 0.000 2.433 163 S HA 0.335 4.805 4.470 -0.000 0.000 0.310 163 S C -0.778 174.101 174.600 0.466 0.000 1.097 163 S CA -1.033 57.368 58.200 0.335 0.000 1.103 163 S CB 0.839 64.141 63.200 0.171 0.000 0.992 163 S HN 0.455 nan 8.310 nan 0.000 0.469 164 K N 2.775 123.447 120.400 0.454 0.000 2.265 164 K HA 0.300 4.620 4.320 -0.000 0.000 0.267 164 K C -0.123 176.645 176.600 0.280 0.000 0.994 164 K CA -0.706 55.772 56.287 0.317 0.000 0.860 164 K CB 0.942 33.538 32.500 0.161 0.000 1.099 164 K HN 0.580 nan 8.250 nan 0.000 0.448 165 R N 4.686 125.303 120.500 0.195 0.000 2.491 165 R HA 0.091 4.431 4.340 -0.000 0.000 0.283 165 R C 0.674 176.836 176.300 -0.229 0.000 1.072 165 R CA -0.008 55.998 56.100 -0.158 0.000 1.048 165 R CB 0.507 30.612 30.300 -0.326 0.000 0.983 165 R HN 0.750 nan 8.270 nan 0.000 0.450 166 L N 3.092 124.111 121.223 -0.341 0.000 2.168 166 L HA 0.207 4.547 4.340 -0.000 0.000 0.203 166 L C 1.579 178.309 176.870 -0.234 0.000 1.078 166 L CA 0.710 55.378 54.840 -0.286 0.000 0.780 166 L CB -0.448 41.416 42.059 -0.323 0.000 0.939 166 L HN 0.820 nan 8.230 nan 0.000 0.451 167 G N -0.299 108.341 108.800 -0.267 0.000 2.494 167 G HA2 0.223 4.183 3.960 -0.000 0.000 0.270 167 G HA3 0.223 4.183 3.960 -0.000 0.000 0.270 167 G C 0.765 175.550 174.900 -0.192 0.000 1.423 167 G CA 0.552 45.527 45.100 -0.208 0.000 1.055 167 G HN 0.228 nan 8.290 nan 0.000 0.536 168 T N -1.859 112.600 114.554 -0.158 0.000 3.044 168 T HA 0.200 4.550 4.350 -0.000 0.000 0.260 168 T C 0.519 175.143 174.700 -0.127 0.000 1.019 168 T CA -0.014 62.014 62.100 -0.121 0.000 0.921 168 T CB 0.031 68.851 68.868 -0.079 0.000 1.053 168 T HN 0.567 nan 8.240 nan 0.000 0.533 169 E N 1.938 122.033 120.200 -0.176 0.000 2.413 169 E HA 0.118 4.468 4.350 -0.000 0.000 0.263 169 E C -0.072 176.411 176.600 -0.195 0.000 1.015 169 E CA -0.063 56.238 56.400 -0.165 0.000 0.916 169 E CB 1.290 30.886 29.700 -0.173 0.000 0.947 169 E HN 0.354 nan 8.360 nan 0.000 0.440 170 K N 0.620 120.972 120.400 -0.080 0.000 2.360 170 K HA 0.002 4.322 4.320 -0.000 0.000 0.196 170 K C 0.542 177.202 176.600 0.099 0.000 1.049 170 K CA -0.062 56.245 56.287 0.034 0.000 1.049 170 K CB 0.419 32.954 32.500 0.059 0.000 0.881 170 K HN 0.606 nan 8.250 nan 0.000 0.542 171 E N 1.445 121.660 120.200 0.026 0.000 2.366 171 E HA 0.017 4.367 4.350 -0.000 0.000 0.266 171 E C 0.993 177.661 176.600 0.113 0.000 1.051 171 E CA -0.107 56.336 56.400 0.071 0.000 0.884 171 E CB 1.447 31.174 29.700 0.044 0.000 1.006 171 E HN -0.273 nan 8.360 nan 0.000 0.417 172 V N 2.089 122.106 119.914 0.170 0.000 2.237 172 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 172 V C 1.451 177.673 176.094 0.213 0.000 1.046 172 V CA 2.190 64.604 62.300 0.191 0.000 1.007 172 V CB -0.712 31.112 31.823 0.002 0.000 0.638 172 V HN 0.835 nan 8.190 nan 0.000 0.445 173 E N 0.757 121.105 120.200 0.246 0.000 2.029 173 E HA 0.266 4.616 4.350 -0.000 0.000 0.276 173 E C -1.336 175.386 176.600 0.204 0.000 1.163 173 E CA -0.100 56.504 56.400 0.340 0.000 0.909 173 E CB 0.418 30.302 29.700 0.307 0.000 1.046 173 E HN 0.272 nan 8.360 nan 0.000 0.406 174 V N 6.970 127.034 119.914 0.251 0.000 2.462 174 V HA 0.208 4.328 4.120 -0.000 0.000 0.288 174 V C -0.135 176.118 176.094 0.265 0.000 1.020 174 V CA -0.923 61.481 62.300 0.173 0.000 0.857 174 V CB 1.152 33.013 31.823 0.063 0.000 1.013 174 V HN 0.641 nan 8.190 nan 0.000 0.431 175 I N 4.003 124.665 120.570 0.154 0.000 2.588 175 I HA 0.660 4.830 4.170 -0.000 0.000 0.283 175 I C 0.941 177.168 176.117 0.183 0.000 1.119 175 I CA 0.871 62.255 61.300 0.140 0.000 1.419 175 I CB 0.615 38.632 38.000 0.027 0.000 1.394 175 I HN 0.817 nan 8.210 nan 0.000 0.562 176 G N 3.503 112.447 108.800 0.240 0.000 2.338 176 G HA2 0.514 4.474 3.960 -0.000 0.000 0.295 176 G HA3 0.514 4.474 3.960 -0.000 0.000 0.295 176 G C -0.620 174.469 174.900 0.316 0.000 1.461 176 G CA -0.157 45.099 45.100 0.259 0.000 0.817 176 G HN 0.861 nan 8.290 nan 0.000 0.556 177 G N -0.939 108.049 108.800 0.314 0.000 3.194 177 G HA2 0.666 4.626 3.960 -0.000 0.000 0.160 177 G HA3 0.666 4.626 3.960 -0.000 0.000 0.160 177 G C 1.468 176.720 174.900 0.586 0.000 1.267 177 G CA 0.714 46.069 45.100 0.425 0.000 0.962 177 G HN 1.681 nan 8.290 nan 0.000 0.612 178 A N 0.227 123.321 122.820 0.457 0.000 2.172 178 A HA 0.042 4.362 4.320 -0.000 0.000 0.216 178 A C 1.828 179.529 177.584 0.196 0.000 1.154 178 A CA 2.055 54.230 52.037 0.231 0.000 0.701 178 A CB -0.505 18.428 19.000 -0.112 0.000 0.789 178 A HN 0.586 nan 8.150 nan 0.000 0.465 179 D N -0.382 120.114 120.400 0.160 0.000 2.277 179 D HA -0.095 4.545 4.640 -0.000 0.000 0.208 179 D C 1.449 177.756 176.300 0.012 0.000 0.962 179 D CA 1.042 55.088 54.000 0.076 0.000 0.865 179 D CB -0.175 40.660 40.800 0.057 0.000 0.939 179 D HN 0.460 nan 8.370 nan 0.000 0.510 180 K N -1.488 118.940 120.400 0.047 0.000 2.370 180 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 180 K C -0.358 176.021 176.600 -0.369 0.000 1.070 180 K CA 0.112 56.295 56.287 -0.174 0.000 0.998 180 K CB 0.922 33.310 32.500 -0.188 0.000 0.911 180 K HN 0.085 nan 8.250 nan 0.000 0.533 181 Y N -0.645 119.734 120.300 0.131 0.000 2.562 181 Y HA 0.348 4.898 4.550 -0.000 0.000 0.345 181 Y C -0.410 175.716 175.900 0.377 0.000 1.045 181 Y CA -1.312 56.910 58.100 0.203 0.000 1.028 181 Y CB 1.478 40.109 38.460 0.286 0.000 1.297 181 Y HN -0.087 nan 8.280 nan 0.000 0.463 182 H N 0.022 119.331 119.070 0.399 0.000 2.495 182 H HA 0.437 4.993 4.556 -0.000 0.000 0.348 182 H C -0.612 174.940 175.328 0.373 0.000 1.113 182 H CA -1.761 54.453 56.048 0.277 0.000 1.195 182 H CB 1.864 31.692 29.762 0.111 0.000 1.521 182 H HN 0.600 nan 8.280 nan 0.000 0.509 183 S N 2.088 118.084 115.700 0.494 0.000 2.531 183 S HA 0.496 4.966 4.470 -0.000 0.000 0.279 183 S C 0.359 175.090 174.600 0.218 0.000 1.305 183 S CA -0.543 57.881 58.200 0.373 0.000 1.058 183 S CB 0.153 63.582 63.200 0.382 0.000 0.899 183 S HN 0.521 nan 8.310 nan 0.000 0.493 184 V N -0.124 119.923 119.914 0.221 0.000 3.114 184 V HA 0.746 4.866 4.120 -0.000 0.000 0.308 184 V C 0.477 176.688 176.094 0.196 0.000 1.168 184 V CA -1.189 61.225 62.300 0.189 0.000 1.015 184 V CB 0.525 32.494 31.823 0.244 0.000 1.050 184 V HN 1.320 nan 8.190 nan 0.000 0.433 185 C N 2.205 121.601 119.300 0.160 0.000 2.641 185 C HA 0.564 5.024 4.460 -0.000 0.000 0.318 185 C C 2.048 177.264 174.990 0.376 0.000 1.490 185 C CA 0.280 59.410 59.018 0.188 0.000 2.260 185 C CB 0.452 28.261 27.740 0.115 0.000 2.103 185 C HN 1.245 nan 8.230 nan 0.000 0.641 186 R N -0.301 120.444 120.500 0.408 0.000 2.083 186 R HA -0.076 4.264 4.340 -0.000 0.000 0.237 186 R C 2.074 178.585 176.300 0.353 0.000 1.137 186 R CA 1.901 58.235 56.100 0.390 0.000 0.951 186 R CB -0.442 30.060 30.300 0.337 0.000 0.851 186 R HN 0.862 nan 8.270 nan 0.000 0.434 187 L N -0.200 121.182 121.223 0.266 0.000 2.056 187 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 187 L C 2.702 179.700 176.870 0.214 0.000 1.078 187 L CA 1.098 56.078 54.840 0.232 0.000 0.749 187 L CB -0.406 41.739 42.059 0.145 0.000 0.901 187 L HN 0.400 nan 8.230 nan 0.000 0.433 188 C N -1.379 118.023 119.300 0.170 0.000 2.435 188 C HA -0.183 4.277 4.460 -0.000 0.000 0.279 188 C C 2.704 177.763 174.990 0.115 0.000 1.321 188 C CA 0.066 59.155 59.018 0.118 0.000 1.752 188 C CB -0.843 26.942 27.740 0.074 0.000 1.959 188 C HN 0.501 nan 8.230 nan 0.000 0.500 189 Y N 0.322 120.631 120.300 0.015 0.000 2.165 189 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 189 Y C 1.775 177.522 175.900 -0.256 0.000 1.155 189 Y CA 1.792 59.796 58.100 -0.161 0.000 1.164 189 Y CB -0.345 37.901 38.460 -0.358 0.000 0.978 189 Y HN 0.357 nan 8.280 nan 0.000 0.513 190 F N 0.105 120.140 119.950 0.142 0.000 2.727 190 F HA 0.160 4.687 4.527 -0.000 0.000 0.302 190 F C 1.289 177.093 175.800 0.007 0.000 1.097 190 F CA -0.162 57.876 58.000 0.063 0.000 1.330 190 F CB -0.042 39.023 39.000 0.108 0.000 1.084 190 F HN -0.238 nan 8.300 nan 0.000 0.578 191 K N 0.000 120.479 120.400 0.132 0.000 2.780 191 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 191 K CA 0.000 56.334 56.287 0.079 0.000 0.838 191 K CB 0.000 32.534 32.500 0.056 0.000 1.064 191 K HN 0.000 nan 8.250 nan 0.000 0.543