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 1gk8_1_M DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.366 176.300 0.110 0.000 1.140 2 M CA 0.000 55.347 55.300 0.078 0.000 0.988 2 M CB 0.000 32.655 32.600 0.091 0.000 1.302 3 V N 1.855 121.827 119.914 0.096 0.000 2.439 3 V HA 0.353 4.473 4.120 -0.000 0.000 0.282 3 V C -0.393 175.798 176.094 0.163 0.000 1.039 3 V CA -0.483 61.890 62.300 0.121 0.000 0.913 3 V CB 1.803 33.669 31.823 0.070 0.000 0.983 3 V HN 0.869 nan 8.190 nan 0.000 0.460 4 W N 4.659 125.969 121.300 0.016 0.000 2.419 4 W HA 0.177 4.837 4.660 -0.000 0.000 0.312 4 W C 0.484 177.010 176.519 0.012 0.000 1.323 4 W CA -0.110 57.247 57.345 0.020 0.000 1.293 4 W CB 1.189 30.669 29.460 0.033 0.000 1.324 4 W HN 0.622 nan 8.180 nan 0.000 0.512 5 T N 7.929 122.289 114.554 -0.324 0.000 2.901 5 T HA 0.097 4.447 4.350 -0.000 0.000 0.301 5 T C -1.006 173.611 174.700 -0.138 0.000 1.012 5 T CA -1.096 60.889 62.100 -0.191 0.000 1.135 5 T CB 1.294 70.032 68.868 -0.216 0.000 0.936 5 T HN 0.400 nan 8.240 nan 0.000 0.539 6 P HA 0.169 nan 4.420 nan 0.000 0.251 6 P C -0.181 177.096 177.300 -0.039 0.000 1.223 6 P CA 0.034 63.133 63.100 -0.001 0.000 0.796 6 P CB 0.249 31.963 31.700 0.024 0.000 1.068 7 V N 1.446 121.321 119.914 -0.064 0.000 2.407 7 V HA 0.201 4.321 4.120 -0.000 0.000 0.278 7 V C 0.460 176.510 176.094 -0.073 0.000 1.037 7 V CA -0.561 61.703 62.300 -0.059 0.000 0.900 7 V CB -0.280 31.513 31.823 -0.050 0.000 0.983 7 V HN 0.187 nan 8.190 nan 0.000 0.459 8 N N 3.846 122.510 118.700 -0.060 0.000 2.705 8 N HA -0.231 4.509 4.740 -0.000 0.000 0.255 8 N C 0.323 175.795 175.510 -0.064 0.000 1.008 8 N CA 0.866 53.887 53.050 -0.050 0.000 0.742 8 N CB -0.809 37.659 38.487 -0.032 0.000 0.906 8 N HN 0.874 nan 8.380 nan 0.000 0.541 9 N N -0.116 118.534 118.700 -0.083 0.000 2.517 9 N HA 0.072 4.812 4.740 -0.000 0.000 0.285 9 N C -0.793 174.672 175.510 -0.074 0.000 1.528 9 N CA -0.335 52.654 53.050 -0.103 0.000 0.892 9 N CB 0.461 38.848 38.487 -0.166 0.000 1.356 9 N HN 0.181 nan 8.380 nan 0.000 0.495 10 K N 0.776 121.128 120.400 -0.080 0.000 2.355 10 K HA 0.206 4.526 4.320 -0.000 0.000 0.270 10 K C -0.009 176.576 176.600 -0.025 0.000 1.003 10 K CA 0.269 56.472 56.287 -0.140 0.000 0.957 10 K CB 0.761 33.032 32.500 -0.382 0.000 0.939 10 K HN 0.100 nan 8.250 nan 0.000 0.482 11 M N 1.832 121.391 119.600 -0.069 0.000 2.716 11 M HA 0.347 4.827 4.480 -0.000 0.000 0.307 11 M C -0.508 175.686 176.300 -0.177 0.000 1.223 11 M CA -0.386 54.907 55.300 -0.011 0.000 0.871 11 M CB 1.096 33.733 32.600 0.061 0.000 1.739 11 M HN 0.500 nan 8.290 nan 0.000 0.475 12 F N 0.561 120.614 119.950 0.172 0.000 2.749 12 F HA 0.234 4.761 4.527 -0.000 0.000 0.380 12 F C 0.562 176.396 175.800 0.057 0.000 1.365 12 F CA -0.095 57.966 58.000 0.101 0.000 1.186 12 F CB 0.530 39.595 39.000 0.109 0.000 1.080 12 F HN 0.545 nan 8.300 nan 0.000 0.513 13 E N -0.964 119.333 120.200 0.161 0.000 3.295 13 E HA -0.237 4.113 4.350 -0.000 0.000 0.276 13 E C 0.022 176.680 176.600 0.096 0.000 1.444 13 E CA 1.047 57.498 56.400 0.086 0.000 1.960 13 E CB -1.085 28.609 29.700 -0.010 0.000 1.995 13 E HN 0.159 nan 8.360 nan 0.000 0.507 14 T N 0.959 115.492 114.554 -0.036 0.000 2.867 14 T HA 0.265 4.615 4.350 -0.000 0.000 0.297 14 T C 0.830 175.459 174.700 -0.118 0.000 0.989 14 T CA 1.184 63.155 62.100 -0.215 0.000 1.159 14 T CB -0.514 68.060 68.868 -0.490 0.000 0.928 14 T HN 0.439 nan 8.240 nan 0.000 0.538 15 F N 0.592 120.619 119.950 0.128 0.000 2.582 15 F HA -0.292 4.235 4.527 0.000 0.000 0.350 15 F C 1.877 177.767 175.800 0.150 0.000 0.615 15 F CA 0.115 58.170 58.000 0.092 0.000 1.488 15 F CB -2.165 36.816 39.000 -0.030 0.000 1.958 15 F HN 0.559 nan 8.300 nan 0.000 0.294 16 S N -1.100 114.818 115.700 0.364 0.000 2.481 16 S HA -0.106 4.364 4.470 -0.000 0.000 0.231 16 S C 0.970 175.662 174.600 0.153 0.000 0.996 16 S CA 1.020 59.380 58.200 0.267 0.000 0.942 16 S CB -0.210 63.131 63.200 0.236 0.000 0.768 16 S HN 0.504 nan 8.310 nan 0.000 0.520 17 Y N 1.051 121.463 120.300 0.187 0.000 2.457 17 Y HA 0.396 4.946 4.550 -0.000 0.000 0.263 17 Y C 0.642 176.632 175.900 0.150 0.000 1.164 17 Y CA -0.299 57.912 58.100 0.184 0.000 1.274 17 Y CB -0.135 38.418 38.460 0.154 0.000 1.097 17 Y HN 0.127 nan 8.280 nan 0.000 0.523 18 L N 0.438 121.801 121.223 0.234 0.000 2.400 18 L HA 0.410 4.750 4.340 -0.000 0.000 0.264 18 L C -1.944 174.970 176.870 0.074 0.000 1.061 18 L CA -2.339 52.577 54.840 0.127 0.000 0.799 18 L CB 0.210 42.308 42.059 0.065 0.000 1.240 18 L HN -0.131 nan 8.230 nan 0.000 0.461 19 P HA 0.075 nan 4.420 nan 0.000 0.266 19 P C -2.469 174.832 177.300 0.002 0.000 1.193 19 P CA -0.695 62.413 63.100 0.013 0.000 0.770 19 P CB -0.535 31.162 31.700 -0.007 0.000 0.836 20 P HA -0.013 nan 4.420 nan 0.000 0.261 20 P C -0.368 176.920 177.300 -0.020 0.000 1.173 20 P CA 0.403 63.511 63.100 0.013 0.000 0.760 20 P CB 0.164 31.873 31.700 0.015 0.000 0.783 21 L N 3.211 124.417 121.223 -0.029 0.000 2.500 21 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 21 L C 1.440 178.287 176.870 -0.038 0.000 1.149 21 L CA -0.171 54.620 54.840 -0.081 0.000 0.897 21 L CB -0.432 41.550 42.059 -0.128 0.000 1.178 21 L HN 0.485 nan 8.230 nan 0.000 0.473 22 T N -1.417 113.107 114.554 -0.050 0.000 2.680 22 T HA -0.017 4.333 4.350 -0.000 0.000 0.314 22 T C 0.831 175.519 174.700 -0.020 0.000 1.045 22 T CA -0.673 61.409 62.100 -0.030 0.000 1.025 22 T CB 0.766 69.612 68.868 -0.037 0.000 1.000 22 T HN 0.483 nan 8.240 nan 0.000 0.535 23 D N 0.533 120.929 120.400 -0.007 0.000 2.144 23 D HA -0.045 4.595 4.640 -0.000 0.000 0.199 23 D C 2.100 178.402 176.300 0.003 0.000 0.984 23 D CA 1.236 55.240 54.000 0.007 0.000 0.834 23 D CB -0.283 40.520 40.800 0.005 0.000 0.955 23 D HN 0.731 nan 8.370 nan 0.000 0.465 24 E N 0.608 120.801 120.200 -0.012 0.000 2.077 24 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 24 E C 2.139 178.718 176.600 -0.034 0.000 0.989 24 E CA 0.839 57.228 56.400 -0.017 0.000 0.800 24 E CB -0.162 29.524 29.700 -0.024 0.000 0.746 24 E HN 0.358 nan 8.360 nan 0.000 0.452 25 Q N 0.034 119.794 119.800 -0.065 0.000 2.119 25 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 25 Q C 2.234 178.166 176.000 -0.113 0.000 0.972 25 Q CA 1.010 56.737 55.803 -0.125 0.000 0.847 25 Q CB -0.094 28.532 28.738 -0.187 0.000 0.903 25 Q HN 0.342 nan 8.270 nan 0.000 0.433 26 I N 0.533 121.082 120.570 -0.036 0.000 2.179 26 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 26 I C 2.432 178.627 176.117 0.131 0.000 1.088 26 I CA 0.987 62.348 61.300 0.101 0.000 1.357 26 I CB -0.474 37.632 38.000 0.175 0.000 1.051 26 I HN 0.165 nan 8.210 nan 0.000 0.409 27 A N 0.846 123.710 122.820 0.074 0.000 1.940 27 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 27 A C 2.543 180.172 177.584 0.075 0.000 1.176 27 A CA 1.976 54.056 52.037 0.072 0.000 0.631 27 A CB -0.813 18.212 19.000 0.042 0.000 0.814 27 A HN 0.458 nan 8.150 nan 0.000 0.446 28 A N -1.124 121.720 122.820 0.040 0.000 1.902 28 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 28 A C 2.106 179.745 177.584 0.091 0.000 1.181 28 A CA 1.631 53.689 52.037 0.035 0.000 0.623 28 A CB -0.437 18.545 19.000 -0.031 0.000 0.818 28 A HN 0.509 nan 8.150 nan 0.000 0.443 29 Q N -0.228 119.636 119.800 0.106 0.000 2.124 29 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 29 Q C 2.313 178.509 176.000 0.327 0.000 0.977 29 Q CA 1.532 57.486 55.803 0.251 0.000 0.850 29 Q CB -0.859 28.074 28.738 0.325 0.000 0.901 29 Q HN 0.494 nan 8.270 nan 0.000 0.429 30 V N 1.995 122.063 119.914 0.255 0.000 2.343 30 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 30 V C 1.747 177.942 176.094 0.168 0.000 1.051 30 V CA 1.966 64.385 62.300 0.197 0.000 1.036 30 V CB -0.538 31.370 31.823 0.141 0.000 0.654 30 V HN 0.243 nan 8.190 nan 0.000 0.451 31 D N -1.115 119.375 120.400 0.151 0.000 2.144 31 D HA -0.191 4.449 4.640 -0.000 0.000 0.199 31 D C 1.958 178.355 176.300 0.163 0.000 0.984 31 D CA 1.335 55.409 54.000 0.123 0.000 0.834 31 D CB -0.242 40.617 40.800 0.099 0.000 0.955 31 D HN 0.531 nan 8.370 nan 0.000 0.465 32 Y N 1.378 121.725 120.300 0.078 0.000 2.181 32 Y HA -0.127 4.423 4.550 -0.000 0.000 0.288 32 Y C 2.233 178.184 175.900 0.085 0.000 1.146 32 Y CA 0.827 58.977 58.100 0.083 0.000 1.164 32 Y CB -0.365 38.194 38.460 0.165 0.000 0.982 32 Y HN -0.082 nan 8.280 nan 0.000 0.515 33 I N -1.384 119.345 120.570 0.264 0.000 2.127 33 I HA -0.359 3.810 4.170 -0.000 0.000 0.241 33 I C 2.217 178.332 176.117 -0.002 0.000 1.075 33 I CA 1.585 63.028 61.300 0.237 0.000 1.334 33 I CB -0.739 37.416 38.000 0.258 0.000 1.040 33 I HN 0.003 nan 8.210 nan 0.000 0.405 34 V N 0.955 120.874 119.914 0.009 0.000 2.358 34 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 34 V C 2.689 178.703 176.094 -0.132 0.000 1.047 34 V CA 1.875 64.153 62.300 -0.037 0.000 1.035 34 V CB -0.992 30.837 31.823 0.009 0.000 0.658 34 V HN 0.507 nan 8.190 nan 0.000 0.452 35 A N 0.147 122.870 122.820 -0.161 0.000 1.972 35 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 35 A C 1.941 179.291 177.584 -0.389 0.000 1.169 35 A CA 1.885 53.794 52.037 -0.212 0.000 0.635 35 A CB -0.486 18.422 19.000 -0.152 0.000 0.810 35 A HN 0.618 nan 8.150 nan 0.000 0.446 36 N N -1.125 117.164 118.700 -0.685 0.000 2.280 36 N HA 0.133 4.873 4.740 -0.000 0.000 0.192 36 N C 0.989 175.938 175.510 -0.934 0.000 1.109 36 N CA 0.860 53.263 53.050 -1.079 0.000 0.855 36 N CB 0.485 37.611 38.487 -2.269 0.000 0.974 36 N HN 0.606 nan 8.380 nan 0.000 0.482 37 G N 0.675 109.169 108.800 -0.508 0.000 2.147 37 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 37 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 37 G C -0.184 174.674 174.900 -0.070 0.000 1.005 37 G CA -0.190 44.771 45.100 -0.232 0.000 0.713 37 G HN 0.199 nan 8.290 nan 0.000 0.515 38 W N -0.566 120.736 121.300 0.003 0.000 2.213 38 W HA 0.688 5.348 4.660 0.000 0.000 0.356 38 W C 0.767 177.311 176.519 0.042 0.000 1.273 38 W CA -1.492 55.870 57.345 0.028 0.000 1.391 38 W CB 0.264 29.724 29.460 0.001 0.000 1.187 38 W HN 0.037 nan 8.180 nan 0.000 0.649 39 I N 3.808 124.572 120.570 0.324 0.000 2.306 39 I HA 0.150 4.320 4.170 -0.000 0.000 0.288 39 I C -1.989 174.182 176.117 0.091 0.000 1.036 39 I CA -1.961 59.450 61.300 0.185 0.000 1.221 39 I CB 0.785 38.914 38.000 0.216 0.000 1.385 39 I HN -0.204 nan 8.210 nan 0.000 0.472 40 P HA 0.104 nan 4.420 nan 0.000 0.271 40 P C -0.735 176.547 177.300 -0.030 0.000 1.218 40 P CA -0.322 62.775 63.100 -0.005 0.000 0.780 40 P CB 0.906 32.622 31.700 0.027 0.000 0.901 41 C N 3.511 122.771 119.300 -0.067 0.000 3.082 41 C HA 0.589 5.049 4.460 -0.000 0.000 0.324 41 C C -1.338 173.663 174.990 0.017 0.000 1.210 41 C CA -0.530 58.499 59.018 0.018 0.000 1.366 41 C CB 0.307 28.120 27.740 0.122 0.000 1.756 41 C HN 0.454 nan 8.230 nan 0.000 0.485 42 L N 3.835 125.144 121.223 0.144 0.000 2.331 42 L HA 0.700 5.040 4.340 -0.000 0.000 0.275 42 L C -0.122 176.919 176.870 0.284 0.000 1.022 42 L CA -0.100 54.832 54.840 0.154 0.000 0.812 42 L CB 1.604 43.740 42.059 0.129 0.000 1.257 42 L HN 0.664 nan 8.230 nan 0.000 0.435 43 E N 2.181 122.544 120.200 0.271 0.000 2.343 43 E HA 0.642 4.992 4.350 -0.000 0.000 0.270 43 E C -1.578 175.339 176.600 0.528 0.000 0.895 43 E CA -0.662 55.960 56.400 0.370 0.000 0.767 43 E CB 2.944 32.809 29.700 0.274 0.000 1.248 43 E HN 0.385 nan 8.360 nan 0.000 0.440 44 F N -0.664 119.427 119.950 0.236 0.000 2.645 44 F HA 0.906 5.434 4.527 0.000 0.000 0.310 44 F C -1.534 174.065 175.800 -0.335 0.000 1.102 44 F CA -1.025 56.957 58.000 -0.030 0.000 0.952 44 F CB 1.445 40.333 39.000 -0.186 0.000 1.326 44 F HN 0.509 nan 8.300 nan 0.000 0.456 45 A N 1.374 123.823 122.820 -0.619 0.000 2.547 45 A HA 0.576 4.896 4.320 -0.000 0.000 0.297 45 A C -1.003 176.371 177.584 -0.350 0.000 1.056 45 A CA -0.734 50.847 52.037 -0.760 0.000 0.688 45 A CB 1.316 19.408 19.000 -1.513 0.000 1.282 45 A HN 1.037 nan 8.150 nan 0.000 0.400 46 E N 1.434 121.521 120.200 -0.188 0.000 2.409 46 E HA 0.453 4.803 4.350 -0.000 0.000 0.257 46 E C 1.107 177.708 176.600 0.002 0.000 1.150 46 E CA -0.055 56.330 56.400 -0.025 0.000 0.942 46 E CB 0.834 30.544 29.700 0.018 0.000 0.979 46 E HN 0.859 nan 8.360 nan 0.000 0.447 47 A N 2.375 125.278 122.820 0.139 0.000 1.940 47 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 47 A C 1.592 179.235 177.584 0.098 0.000 1.176 47 A CA 1.965 54.149 52.037 0.245 0.000 0.631 47 A CB -0.682 18.488 19.000 0.283 0.000 0.814 47 A HN 0.741 nan 8.150 nan 0.000 0.446 48 D N -0.607 119.831 120.400 0.062 0.000 2.310 48 D HA -0.036 4.604 4.640 -0.000 0.000 0.212 48 D C 1.106 177.415 176.300 0.015 0.000 0.965 48 D CA 0.841 54.870 54.000 0.048 0.000 0.879 48 D CB 0.066 40.892 40.800 0.043 0.000 0.921 48 D HN 0.272 nan 8.370 nan 0.000 0.510 49 K N -0.327 120.042 120.400 -0.052 0.000 2.414 49 K HA 0.347 4.667 4.320 -0.000 0.000 0.204 49 K C 0.923 177.414 176.600 -0.182 0.000 1.026 49 K CA -0.098 56.136 56.287 -0.087 0.000 1.108 49 K CB 1.363 33.789 32.500 -0.124 0.000 0.855 49 K HN -0.033 nan 8.250 nan 0.000 0.517 50 A N -0.360 122.323 122.820 -0.228 0.000 2.115 50 A HA 0.141 4.461 4.320 -0.000 0.000 0.211 50 A C 0.230 177.778 177.584 -0.061 0.000 1.169 50 A CA 0.409 52.221 52.037 -0.375 0.000 0.787 50 A CB 0.092 18.586 19.000 -0.844 0.000 0.858 50 A HN 0.177 nan 8.150 nan 0.000 0.474 51 Y N -1.093 119.240 120.300 0.056 0.000 2.341 51 Y HA 0.421 4.971 4.550 -0.000 0.000 0.337 51 Y C 0.489 176.407 175.900 0.029 0.000 1.014 51 Y CA -0.828 57.283 58.100 0.018 0.000 1.111 51 Y CB 1.686 40.105 38.460 -0.068 0.000 1.194 51 Y HN -0.034 nan 8.280 nan 0.000 0.462 52 V N 5.089 125.139 119.914 0.226 0.000 2.752 52 V HA 0.129 4.249 4.120 -0.000 0.000 0.306 52 V C -0.185 175.972 176.094 0.106 0.000 1.099 52 V CA 1.048 63.409 62.300 0.100 0.000 1.240 52 V CB -0.163 31.634 31.823 -0.043 0.000 0.887 52 V HN 0.870 nan 8.190 nan 0.000 0.499 53 S N 4.563 120.339 115.700 0.128 0.000 2.688 53 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 53 S C -0.302 174.399 174.600 0.169 0.000 1.175 53 S CA -0.703 57.572 58.200 0.125 0.000 0.818 53 S CB 1.931 65.191 63.200 0.101 0.000 1.157 53 S HN 0.695 nan 8.310 nan 0.000 0.482 54 N N 0.371 119.151 118.700 0.134 0.000 2.194 54 N HA 0.069 4.809 4.740 -0.000 0.000 0.231 54 N C 0.876 176.415 175.510 0.048 0.000 1.247 54 N CA 0.170 53.300 53.050 0.133 0.000 0.884 54 N CB 0.558 39.112 38.487 0.112 0.000 1.146 54 N HN 0.792 nan 8.380 nan 0.000 0.516 55 E N 0.784 121.009 120.200 0.042 0.000 2.150 55 E HA -0.032 4.318 4.350 -0.000 0.000 0.193 55 E C 1.048 177.591 176.600 -0.094 0.000 0.985 55 E CA 1.004 57.395 56.400 -0.016 0.000 0.814 55 E CB -0.360 29.345 29.700 0.008 0.000 0.752 55 E HN -0.064 nan 8.360 nan 0.000 0.466 56 S N 1.141 116.785 115.700 -0.093 0.000 2.481 56 S HA 0.111 4.581 4.470 -0.000 0.000 0.231 56 S C 1.917 176.012 174.600 -0.842 0.000 0.996 56 S CA 0.674 58.705 58.200 -0.282 0.000 0.942 56 S CB -0.173 62.969 63.200 -0.096 0.000 0.768 56 S HN 0.537 nan 8.310 nan 0.000 0.520 57 A N 1.227 123.518 122.820 -0.882 0.000 2.172 57 A HA 0.069 4.388 4.320 -0.000 0.000 0.216 57 A C 1.841 179.054 177.584 -0.618 0.000 1.154 57 A CA 0.496 51.822 52.037 -1.184 0.000 0.701 57 A CB -0.665 18.047 19.000 -0.479 0.000 0.789 57 A HN 0.551 nan 8.150 nan 0.000 0.465 58 I N -0.811 119.532 120.570 -0.378 0.000 2.423 58 I HA -0.231 3.939 4.170 -0.000 0.000 0.254 58 I C 2.099 178.118 176.117 -0.163 0.000 1.151 58 I CA 1.151 62.333 61.300 -0.198 0.000 1.421 58 I CB -0.042 37.882 38.000 -0.126 0.000 1.079 58 I HN 0.306 nan 8.210 nan 0.000 0.431 59 R N -0.364 119.997 120.500 -0.231 0.000 2.310 59 R HA 0.152 4.492 4.340 -0.000 0.000 0.202 59 R C 0.036 176.418 176.300 0.137 0.000 0.933 59 R CA 0.006 56.075 56.100 -0.051 0.000 1.054 59 R CB 0.022 30.308 30.300 -0.024 0.000 0.985 59 R HN 0.249 nan 8.270 nan 0.000 0.489 60 F N -0.653 119.240 119.950 -0.096 0.000 2.440 60 F HA 0.367 4.894 4.527 -0.001 0.000 0.328 60 F C 1.610 177.370 175.800 -0.068 0.000 1.070 60 F CA -1.391 56.547 58.000 -0.104 0.000 1.011 60 F CB 1.103 40.017 39.000 -0.143 0.000 1.226 60 F HN -0.025 nan 8.300 nan 0.000 0.491 61 G N 0.068 108.944 108.800 0.128 0.000 2.679 61 G HA2 0.032 3.992 3.960 -0.000 0.000 0.202 61 G HA3 0.032 3.992 3.960 -0.000 0.000 0.202 61 G C -0.118 174.821 174.900 0.064 0.000 1.566 61 G CA -0.463 44.671 45.100 0.058 0.000 1.074 61 G HN 0.509 nan 8.290 nan 0.000 0.564 62 S N 0.538 116.249 115.700 0.019 0.000 3.149 62 S HA 0.265 4.734 4.470 -0.000 0.000 0.228 62 S C 0.635 175.229 174.600 -0.010 0.000 1.393 62 S CA -0.163 58.048 58.200 0.018 0.000 1.224 62 S CB -0.010 63.194 63.200 0.006 0.000 1.112 62 S HN 0.831 nan 8.310 nan 0.000 0.502 63 V N -2.250 117.644 119.914 -0.032 0.000 2.991 63 V HA 0.350 4.469 4.120 -0.000 0.000 0.355 63 V C 0.814 176.839 176.094 -0.116 0.000 1.384 63 V CA -0.383 61.838 62.300 -0.130 0.000 1.171 63 V CB -0.055 31.605 31.823 -0.271 0.000 1.190 63 V HN 0.305 nan 8.190 nan 0.000 0.540 64 S N -0.118 115.629 115.700 0.078 0.000 2.522 64 S HA 0.000 4.470 4.470 -0.000 0.000 0.227 64 S C 1.170 175.797 174.600 0.045 0.000 0.986 64 S CA 0.687 58.998 58.200 0.185 0.000 0.929 64 S CB -0.294 63.024 63.200 0.197 0.000 0.769 64 S HN 0.829 nan 8.310 nan 0.000 0.529 65 C N 2.998 122.296 119.300 -0.003 0.000 2.419 65 C HA 0.088 4.548 4.460 -0.000 0.000 0.398 65 C C 1.359 176.312 174.990 -0.062 0.000 1.498 65 C CA -0.073 58.928 59.018 -0.028 0.000 1.494 65 C CB -2.227 25.506 27.740 -0.013 0.000 2.485 65 C HN 0.702 nan 8.230 nan 0.000 0.608 66 L N 4.259 125.402 121.223 -0.134 0.000 3.839 66 L HA -0.242 4.098 4.340 -0.000 0.000 0.416 66 L C -0.178 176.545 176.870 -0.246 0.000 1.195 66 L CA 0.598 55.345 54.840 -0.155 0.000 0.946 66 L CB -1.785 40.282 42.059 0.012 0.000 1.891 66 L HN 0.887 nan 8.230 nan 0.000 0.963 67 Y N 0.169 120.182 120.300 -0.478 0.000 2.331 67 Y HA 0.592 5.143 4.550 0.000 0.000 0.338 67 Y C -0.241 175.273 175.900 -0.643 0.000 0.976 67 Y CA -0.549 57.364 58.100 -0.311 0.000 1.137 67 Y CB 0.731 39.206 38.460 0.024 0.000 1.172 67 Y HN 0.020 nan 8.280 nan 0.000 0.478 68 Y N 3.306 123.276 120.300 -0.550 0.000 2.524 68 Y HA 0.309 4.860 4.550 0.000 0.000 0.347 68 Y C -0.378 175.217 175.900 -0.509 0.000 1.005 68 Y CA -1.484 56.423 58.100 -0.321 0.000 1.025 68 Y CB 1.310 39.685 38.460 -0.141 0.000 1.275 68 Y HN 0.529 nan 8.280 nan 0.000 0.460 69 D N 2.060 122.448 120.400 -0.020 0.000 2.339 69 D HA 0.108 4.747 4.640 -0.000 0.000 0.245 69 D C -0.041 176.304 176.300 0.074 0.000 1.115 69 D CA 0.336 54.359 54.000 0.038 0.000 0.917 69 D CB 0.691 41.579 40.800 0.147 0.000 1.192 69 D HN 0.676 nan 8.370 nan 0.000 0.428 70 N N 0.486 119.247 118.700 0.102 0.000 2.901 70 N HA -0.181 4.559 4.740 -0.000 0.000 0.248 70 N C 0.916 176.525 175.510 0.165 0.000 1.044 70 N CA 0.503 53.655 53.050 0.170 0.000 0.847 70 N CB -0.811 37.779 38.487 0.171 0.000 1.127 70 N HN 0.484 nan 8.380 nan 0.000 0.562 71 R N -0.571 119.935 120.500 0.010 0.000 2.062 71 R HA 0.013 4.353 4.340 -0.000 0.000 0.229 71 R C 0.161 176.387 176.300 -0.124 0.000 1.128 71 R CA 0.888 56.908 56.100 -0.134 0.000 0.960 71 R CB -0.095 30.044 30.300 -0.268 0.000 0.855 71 R HN 0.180 nan 8.270 nan 0.000 0.432 72 Y N -0.032 120.296 120.300 0.047 0.000 2.526 72 Y HA -0.105 4.444 4.550 -0.000 0.000 0.330 72 Y C 0.430 176.491 175.900 0.267 0.000 1.156 72 Y CA -0.205 57.945 58.100 0.083 0.000 1.419 72 Y CB 0.159 38.656 38.460 0.061 0.000 1.250 72 Y HN 0.014 nan 8.280 nan 0.000 0.540 73 W N 0.451 121.807 121.300 0.093 0.000 2.941 73 W HA 0.475 5.134 4.660 -0.000 0.000 0.352 73 W C -0.325 176.108 176.519 -0.144 0.000 1.368 73 W CA -1.376 55.932 57.345 -0.062 0.000 1.232 73 W CB 0.259 29.667 29.460 -0.087 0.000 1.586 73 W HN 0.142 nan 8.180 nan 0.000 0.649 74 T N 2.294 116.745 114.554 -0.172 0.000 2.845 74 T HA 0.320 4.670 4.350 -0.000 0.000 0.288 74 T C 0.036 174.596 174.700 -0.234 0.000 0.980 74 T CA -0.565 61.302 62.100 -0.389 0.000 1.071 74 T CB 0.602 68.933 68.868 -0.895 0.000 0.941 74 T HN 0.221 nan 8.240 nan 0.000 0.487 75 M N 4.129 123.722 119.600 -0.012 0.000 2.219 75 M HA 0.180 4.660 4.480 -0.000 0.000 0.353 75 M C -0.428 176.091 176.300 0.364 0.000 1.304 75 M CA -0.436 54.965 55.300 0.169 0.000 1.115 75 M CB 0.500 33.170 32.600 0.116 0.000 1.664 75 M HN 0.696 nan 8.290 nan 0.000 0.459 76 W N 8.723 130.205 121.300 0.304 0.000 2.437 76 W HA 0.185 4.845 4.660 -0.000 0.000 0.312 76 W C -0.103 176.514 176.519 0.164 0.000 1.242 76 W CA -0.159 57.362 57.345 0.294 0.000 1.340 76 W CB 0.432 30.021 29.460 0.216 0.000 1.327 76 W HN 0.903 nan 8.180 nan 0.000 0.476 77 K N 1.797 121.973 120.400 -0.373 0.000 1.791 77 K HA -0.305 4.015 4.320 -0.000 0.000 0.140 77 K C -0.323 176.235 176.600 -0.070 0.000 1.312 77 K CA 1.476 57.573 56.287 -0.315 0.000 0.382 77 K CB -1.355 30.878 32.500 -0.445 0.000 0.635 77 K HN 0.530 nan 8.250 nan 0.000 0.838 78 L N 1.121 122.328 121.223 -0.027 0.000 2.309 78 L HA 0.485 4.825 4.340 -0.000 0.000 0.261 78 L C -2.378 174.472 176.870 -0.032 0.000 1.021 78 L CA -2.367 52.486 54.840 0.021 0.000 0.823 78 L CB 1.736 43.841 42.059 0.076 0.000 1.366 78 L HN 0.362 nan 8.230 nan 0.000 0.423 79 P HA 0.048 nan 4.420 nan 0.000 0.265 79 P C -0.633 176.331 177.300 -0.560 0.000 1.187 79 P CA 0.311 63.186 63.100 -0.375 0.000 0.766 79 P CB 0.292 31.628 31.700 -0.607 0.000 0.820 80 M N 2.535 121.949 119.600 -0.309 0.000 3.586 80 M HA 0.205 4.685 4.480 -0.000 0.000 0.225 80 M C -0.469 175.777 176.300 -0.091 0.000 1.428 80 M CA -0.257 54.965 55.300 -0.129 0.000 1.613 80 M CB -0.842 31.752 32.600 -0.011 0.000 1.063 80 M HN 0.177 nan 8.290 nan 0.000 0.593 81 F N 1.085 121.092 119.950 0.095 0.000 2.602 81 F HA 0.244 4.771 4.527 -0.000 0.000 0.385 81 F C 1.587 177.426 175.800 0.065 0.000 1.063 81 F CA 1.187 59.236 58.000 0.081 0.000 1.233 81 F CB -0.110 38.926 39.000 0.060 0.000 1.067 81 F HN 0.771 nan 8.300 nan 0.000 0.564 82 G N 1.108 110.049 108.800 0.234 0.000 2.199 82 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.254 82 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.254 82 G C 0.319 175.279 174.900 0.100 0.000 0.982 82 G CA -0.240 44.947 45.100 0.144 0.000 0.632 82 G HN 0.999 nan 8.290 nan 0.000 0.529 83 C N 1.609 120.965 119.300 0.094 0.000 2.651 83 C HA 0.699 5.159 4.460 -0.000 0.000 0.410 83 C C 1.495 176.519 174.990 0.057 0.000 1.372 83 C CA 0.095 59.153 59.018 0.068 0.000 1.707 83 C CB -0.434 27.342 27.740 0.060 0.000 2.501 83 C HN 0.477 nan 8.230 nan 0.000 0.598 84 R N 2.590 123.117 120.500 0.045 0.000 2.629 84 R HA 0.223 4.563 4.340 -0.000 0.000 0.408 84 R C -0.840 175.477 176.300 0.028 0.000 1.057 84 R CA -0.179 55.940 56.100 0.030 0.000 1.119 84 R CB 0.170 30.482 30.300 0.020 0.000 1.403 84 R HN 0.751 nan 8.270 nan 0.000 0.576 85 D N 0.983 121.405 120.400 0.036 0.000 2.471 85 D HA 0.176 4.816 4.640 -0.000 0.000 0.245 85 D C -1.635 174.690 176.300 0.041 0.000 1.116 85 D CA -2.438 51.584 54.000 0.035 0.000 0.853 85 D CB 1.958 42.779 40.800 0.035 0.000 1.123 85 D HN -0.137 nan 8.370 nan 0.000 0.540 86 P HA -0.155 nan 4.420 nan 0.000 0.218 86 P C 1.541 178.869 177.300 0.046 0.000 1.148 86 P CA 0.822 63.951 63.100 0.050 0.000 0.822 86 P CB 0.230 31.960 31.700 0.051 0.000 0.784 87 M N -0.386 119.237 119.600 0.039 0.000 2.229 87 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 87 M C 2.216 178.540 176.300 0.039 0.000 1.063 87 M CA 1.450 56.771 55.300 0.035 0.000 1.114 87 M CB -1.647 30.970 32.600 0.029 0.000 1.387 87 M HN 0.100 nan 8.290 nan 0.000 0.420 88 Q N -0.440 119.386 119.800 0.043 0.000 2.084 88 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 88 Q C 2.232 178.267 176.000 0.058 0.000 0.978 88 Q CA 1.400 57.234 55.803 0.051 0.000 0.844 88 Q CB -0.198 28.572 28.738 0.053 0.000 0.898 88 Q HN 0.351 nan 8.270 nan 0.000 0.426 89 V N 1.284 121.230 119.914 0.054 0.000 2.295 89 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 89 V C 2.226 178.344 176.094 0.039 0.000 1.049 89 V CA 1.576 63.908 62.300 0.052 0.000 1.024 89 V CB -0.586 31.269 31.823 0.054 0.000 0.648 89 V HN 0.328 nan 8.190 nan 0.000 0.447 90 L N -0.616 120.630 121.223 0.038 0.000 2.046 90 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 90 L C 2.796 179.674 176.870 0.013 0.000 1.077 90 L CA 1.604 56.459 54.840 0.025 0.000 0.747 90 L CB -0.640 41.437 42.059 0.030 0.000 0.896 90 L HN 0.219 nan 8.230 nan 0.000 0.432 91 R N -0.247 120.269 120.500 0.026 0.000 2.096 91 R HA -0.147 4.193 4.340 -0.000 0.000 0.235 91 R C 2.210 178.528 176.300 0.031 0.000 1.127 91 R CA 1.048 57.164 56.100 0.027 0.000 0.968 91 R CB -0.198 30.127 30.300 0.042 0.000 0.861 91 R HN 0.343 nan 8.270 nan 0.000 0.440 92 E N 0.687 120.919 120.200 0.054 0.000 2.150 92 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 92 E C 2.038 178.577 176.600 -0.102 0.000 0.985 92 E CA 0.856 57.306 56.400 0.084 0.000 0.814 92 E CB -0.106 29.703 29.700 0.181 0.000 0.752 92 E HN 0.374 nan 8.360 nan 0.000 0.466 93 I N 0.507 121.019 120.570 -0.097 0.000 2.163 93 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 93 I C 2.409 178.409 176.117 -0.194 0.000 1.085 93 I CA 0.852 62.055 61.300 -0.162 0.000 1.347 93 I CB -0.438 37.513 38.000 -0.082 0.000 1.044 93 I HN -0.072 nan 8.210 nan 0.000 0.408 94 V N 1.071 120.914 119.914 -0.118 0.000 2.295 94 V HA -0.317 3.803 4.120 -0.000 0.000 0.246 94 V C 2.745 178.747 176.094 -0.154 0.000 1.049 94 V CA 2.087 64.322 62.300 -0.110 0.000 1.024 94 V CB -1.146 30.644 31.823 -0.054 0.000 0.648 94 V HN 0.517 nan 8.190 nan 0.000 0.447 95 A N -0.998 121.743 122.820 -0.131 0.000 1.902 95 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 95 A C 2.439 179.755 177.584 -0.446 0.000 1.181 95 A CA 2.148 54.124 52.037 -0.102 0.000 0.623 95 A CB -1.214 17.879 19.000 0.155 0.000 0.818 95 A HN 0.621 nan 8.150 nan 0.000 0.443 96 C N -0.059 118.651 119.300 -0.984 0.000 2.432 96 C HA -0.112 4.348 4.460 -0.000 0.000 0.277 96 C C 3.228 177.770 174.990 -0.747 0.000 1.249 96 C CA 2.358 60.364 59.018 -1.687 0.000 1.725 96 C CB -1.460 25.261 27.740 -1.698 0.000 2.028 96 C HN 0.748 nan 8.230 nan 0.000 0.477 97 T N 0.422 114.702 114.554 -0.457 0.000 2.867 97 T HA -0.176 4.173 4.350 -0.000 0.000 0.268 97 T C 1.580 176.158 174.700 -0.203 0.000 1.057 97 T CA 1.797 63.741 62.100 -0.260 0.000 1.136 97 T CB -0.437 68.319 68.868 -0.186 0.000 0.874 97 T HN 0.759 nan 8.240 nan 0.000 0.466 98 K N 2.669 122.947 120.400 -0.204 0.000 2.097 98 K HA 0.336 4.656 4.320 -0.000 0.000 0.205 98 K C 2.372 178.864 176.600 -0.180 0.000 1.050 98 K CA 1.288 57.485 56.287 -0.151 0.000 0.938 98 K CB -1.032 31.404 32.500 -0.106 0.000 0.718 98 K HN 0.378 nan 8.250 nan 0.000 0.442 99 A N 0.118 122.801 122.820 -0.228 0.000 1.968 99 A HA 0.156 4.476 4.320 -0.000 0.000 0.217 99 A C 0.442 177.649 177.584 -0.630 0.000 1.169 99 A CA 0.636 52.471 52.037 -0.337 0.000 0.638 99 A CB -0.334 18.580 19.000 -0.144 0.000 0.812 99 A HN 0.325 nan 8.150 nan 0.000 0.446 100 F N -0.456 119.347 119.950 -0.245 0.000 2.531 100 F HA 0.309 4.836 4.527 -0.000 0.000 0.333 100 F C -1.765 173.926 175.800 -0.182 0.000 1.292 100 F CA -1.730 56.146 58.000 -0.208 0.000 1.184 100 F CB 1.642 40.446 39.000 -0.326 0.000 1.426 100 F HN 0.081 nan 8.300 nan 0.000 0.559 101 P HA -0.081 nan 4.420 nan 0.000 0.229 101 P C 0.372 177.634 177.300 -0.063 0.000 1.160 101 P CA 1.231 64.289 63.100 -0.071 0.000 0.777 101 P CB 0.459 32.110 31.700 -0.081 0.000 0.814 102 D N -0.543 119.841 120.400 -0.027 0.000 2.349 102 D HA 0.206 4.846 4.640 -0.000 0.000 0.214 102 D C 0.869 177.129 176.300 -0.067 0.000 1.063 102 D CA 0.046 54.019 54.000 -0.046 0.000 0.847 102 D CB 0.401 41.198 40.800 -0.004 0.000 0.933 102 D HN 0.131 nan 8.370 nan 0.000 0.513 103 A N 0.192 122.993 122.820 -0.033 0.000 2.279 103 A HA 0.439 4.759 4.320 -0.000 0.000 0.303 103 A C -0.677 176.785 177.584 -0.204 0.000 1.108 103 A CA -0.470 51.543 52.037 -0.040 0.000 0.830 103 A CB 0.418 19.474 19.000 0.093 0.000 1.106 103 A HN -0.026 nan 8.150 nan 0.000 0.493 104 Y N 0.363 120.518 120.300 -0.242 0.000 2.425 104 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 104 Y C 0.317 176.110 175.900 -0.177 0.000 1.157 104 Y CA 0.515 58.431 58.100 -0.308 0.000 1.372 104 Y CB 0.825 38.943 38.460 -0.570 0.000 1.253 104 Y HN 0.301 nan 8.280 nan 0.000 0.536 105 V N 4.847 124.826 119.914 0.109 0.000 2.638 105 V HA 0.569 4.689 4.120 -0.000 0.000 0.306 105 V C -0.647 175.556 176.094 0.181 0.000 1.052 105 V CA -1.206 61.197 62.300 0.171 0.000 0.885 105 V CB 1.930 33.752 31.823 -0.001 0.000 0.999 105 V HN 0.778 nan 8.190 nan 0.000 0.424 106 R N 3.787 124.411 120.500 0.207 0.000 2.686 106 R HA 0.828 5.168 4.340 -0.000 0.000 0.286 106 R C -1.549 174.663 176.300 -0.145 0.000 0.969 106 R CA -0.884 55.199 56.100 -0.028 0.000 0.898 106 R CB 2.245 32.462 30.300 -0.138 0.000 1.183 106 R HN 0.538 nan 8.270 nan 0.000 0.456 107 L N 3.817 124.822 121.223 -0.362 0.000 2.265 107 L HA 0.440 4.780 4.340 -0.000 0.000 0.288 107 L C -0.494 176.110 176.870 -0.443 0.000 1.058 107 L CA -0.339 54.257 54.840 -0.407 0.000 0.809 107 L CB 1.549 43.275 42.059 -0.556 0.000 1.179 107 L HN 0.661 nan 8.230 nan 0.000 0.429 108 V N 2.440 122.154 119.914 -0.332 0.000 3.113 108 V HA 1.075 5.195 4.120 -0.000 0.000 0.316 108 V C -0.500 175.342 176.094 -0.420 0.000 1.125 108 V CA -0.214 61.844 62.300 -0.404 0.000 1.026 108 V CB 1.427 32.953 31.823 -0.494 0.000 1.080 108 V HN 1.139 nan 8.190 nan 0.000 0.444 109 A N 1.087 123.605 122.820 -0.503 0.000 2.515 109 A HA 0.909 5.229 4.320 -0.000 0.000 0.298 109 A C -1.521 175.724 177.584 -0.565 0.000 1.059 109 A CA -0.444 51.346 52.037 -0.411 0.000 0.698 109 A CB 1.504 20.465 19.000 -0.064 0.000 1.289 109 A HN 0.836 nan 8.150 nan 0.000 0.404 110 F N 1.049 120.966 119.950 -0.055 0.000 2.480 110 F HA 0.491 5.018 4.527 -0.000 0.000 0.329 110 F C 0.231 176.004 175.800 -0.044 0.000 1.091 110 F CA -0.597 57.360 58.000 -0.072 0.000 0.972 110 F CB 1.887 40.888 39.000 0.003 0.000 1.150 110 F HN 0.554 nan 8.300 nan 0.000 0.467 111 D N 2.116 122.566 120.400 0.083 0.000 2.303 111 D HA 0.089 4.729 4.640 -0.000 0.000 0.236 111 D C 0.352 176.752 176.300 0.167 0.000 1.068 111 D CA -0.282 53.794 54.000 0.127 0.000 0.830 111 D CB 0.951 41.721 40.800 -0.051 0.000 1.109 111 D HN 0.645 nan 8.370 nan 0.000 0.496 112 N N 3.168 121.985 118.700 0.196 0.000 2.412 112 N HA -0.107 4.633 4.740 -0.000 0.000 0.184 112 N C 0.684 176.252 175.510 0.097 0.000 1.101 112 N CA 0.407 53.538 53.050 0.136 0.000 0.881 112 N CB 0.316 38.889 38.487 0.143 0.000 0.969 112 N HN 0.368 nan 8.380 nan 0.000 0.459 113 Q N 1.159 121.025 119.800 0.110 0.000 2.165 113 Q HA 0.138 4.478 4.340 -0.000 0.000 0.197 113 Q C 1.465 177.504 176.000 0.065 0.000 0.952 113 Q CA 0.885 56.738 55.803 0.083 0.000 0.848 113 Q CB -0.038 28.757 28.738 0.096 0.000 0.931 113 Q HN 0.473 nan 8.270 nan 0.000 0.470 114 K N 0.956 121.397 120.400 0.068 0.000 2.296 114 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 114 K C 0.289 176.910 176.600 0.034 0.000 1.048 114 K CA 0.067 56.379 56.287 0.042 0.000 0.966 114 K CB 0.112 32.628 32.500 0.027 0.000 0.754 114 K HN 0.186 nan 8.250 nan 0.000 0.466 115 Q N 0.898 120.726 119.800 0.046 0.000 2.453 115 Q HA -0.190 4.150 4.340 -0.000 0.000 0.350 115 Q C -1.659 174.364 176.000 0.038 0.000 1.447 115 Q CA 0.071 55.897 55.803 0.038 0.000 0.968 115 Q CB -0.899 27.850 28.738 0.018 0.000 1.175 115 Q HN 0.121 nan 8.270 nan 0.000 0.354 116 V N 1.362 121.315 119.914 0.064 0.000 3.147 116 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 116 V C -1.002 175.168 176.094 0.127 0.000 1.302 116 V CA -0.486 61.856 62.300 0.071 0.000 1.015 116 V CB 2.160 33.987 31.823 0.007 0.000 1.086 116 V HN 0.517 nan 8.190 nan 0.000 0.437 117 Q N 3.019 122.919 119.800 0.167 0.000 2.300 117 Q HA 0.247 4.587 4.340 -0.000 0.000 0.280 117 Q C 0.189 176.071 176.000 -0.198 0.000 1.033 117 Q CA 0.608 56.397 55.803 -0.024 0.000 0.903 117 Q CB 0.886 29.574 28.738 -0.083 0.000 1.195 117 Q HN 0.779 nan 8.270 nan 0.000 0.386 118 I N 3.993 124.340 120.570 -0.372 0.000 4.227 118 I HA 0.136 4.306 4.170 -0.000 0.000 0.334 118 I C -0.882 174.972 176.117 -0.439 0.000 1.341 118 I CA -0.108 60.890 61.300 -0.503 0.000 1.123 118 I CB 0.605 38.035 38.000 -0.949 0.000 1.097 118 I HN 0.788 nan 8.210 nan 0.000 0.399 119 M N -0.930 118.471 119.600 -0.333 0.000 2.732 119 M HA 0.806 5.286 4.480 -0.000 0.000 0.272 119 M C -0.794 175.402 176.300 -0.174 0.000 1.203 119 M CA -0.499 54.702 55.300 -0.166 0.000 0.841 119 M CB 1.377 33.978 32.600 0.002 0.000 1.685 119 M HN -0.182 nan 8.290 nan 0.000 0.492 120 G N 1.045 109.796 108.800 -0.082 0.000 2.498 120 G HA2 0.640 4.600 3.960 -0.000 0.000 0.301 120 G HA3 0.640 4.600 3.960 -0.000 0.000 0.301 120 G C -2.010 172.901 174.900 0.019 0.000 1.577 120 G CA -0.528 44.479 45.100 -0.156 0.000 0.868 120 G HN 1.809 nan 8.290 nan 0.000 0.599 121 F N -0.240 119.679 119.950 -0.052 0.000 2.719 121 F HA 0.767 5.294 4.527 -0.000 0.000 0.309 121 F C -1.336 174.486 175.800 0.036 0.000 1.138 121 F CA -1.622 56.391 58.000 0.022 0.000 0.943 121 F CB 1.237 40.358 39.000 0.201 0.000 1.304 121 F HN 0.554 nan 8.300 nan 0.000 0.445 122 L N 2.515 123.888 121.223 0.250 0.000 2.410 122 L HA 0.470 4.810 4.340 -0.000 0.000 0.273 122 L C 0.671 177.660 176.870 0.198 0.000 1.152 122 L CA 0.148 55.062 54.840 0.123 0.000 0.855 122 L CB 1.513 43.614 42.059 0.070 0.000 1.129 122 L HN 0.786 nan 8.230 nan 0.000 0.463 123 V N 1.009 120.963 119.914 0.066 0.000 3.645 123 V HA 0.347 4.467 4.120 -0.000 0.000 0.275 123 V C 0.201 176.306 176.094 0.019 0.000 1.356 123 V CA 0.006 62.355 62.300 0.081 0.000 1.051 123 V CB -0.330 31.500 31.823 0.011 0.000 0.828 123 V HN 0.836 nan 8.190 nan 0.000 0.441 124 Q N 0.902 120.690 119.800 -0.020 0.000 2.268 124 Q HA 0.520 4.860 4.340 -0.000 0.000 0.266 124 Q C -1.176 174.728 176.000 -0.161 0.000 1.006 124 Q CA -0.588 55.166 55.803 -0.081 0.000 0.824 124 Q CB 2.513 31.189 28.738 -0.104 0.000 1.306 124 Q HN 0.482 nan 8.270 nan 0.000 0.424 125 R N 3.985 124.366 120.500 -0.198 0.000 2.562 125 R HA 0.560 4.900 4.340 -0.000 0.000 0.298 125 R C -2.242 173.847 176.300 -0.352 0.000 0.961 125 R CA -1.834 54.047 56.100 -0.365 0.000 0.881 125 R CB 1.343 31.544 30.300 -0.166 0.000 1.159 125 R HN 0.566 nan 8.270 nan 0.000 0.450 126 P HA 0.000 nan 4.420 nan 0.000 0.216 126 P CA 0.000 62.891 63.100 -0.349 0.000 0.800 126 P CB 0.000 31.479 31.700 -0.369 0.000 0.726