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 2qo6_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFSGTWQVYA QENYEEFLRA ISLPEEVIKL AKDVKPVTEI QQNGSDFTIT DATA SEQUENCE SKTPRKTVTN SFTIGKEAEI TTMDGKKLKc IVKLDGGKLV cRTDRFSHIQ DATA SEQUENCE EIKAGEMVET LTVGGTTMIR KSKKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.678 177.584 0.157 0.000 1.274 1 A CA 0.000 52.074 52.037 0.061 0.000 0.836 1 A CB 0.000 19.039 19.000 0.064 0.000 0.831 2 F N 1.145 121.250 119.950 0.258 0.000 2.259 2 F HA 0.039 4.556 4.527 -0.017 0.000 0.298 2 F C 1.637 177.717 175.800 0.466 0.000 1.088 2 F CA 1.593 59.785 58.000 0.320 0.000 1.358 2 F CB 0.063 39.257 39.000 0.323 0.000 1.040 2 F HN 0.297 nan 8.300 nan 0.000 0.505 3 S N -0.107 115.874 115.700 0.468 0.000 2.560 3 S HA 0.463 4.922 4.470 -0.018 0.000 0.284 3 S C 0.538 175.287 174.600 0.248 0.000 1.327 3 S CA 0.436 58.823 58.200 0.312 0.000 1.055 3 S CB 0.300 63.586 63.200 0.142 0.000 0.868 3 S HN 0.629 nan 8.310 nan 0.000 0.506 4 G N 1.957 110.852 108.800 0.159 0.000 2.334 4 G HA2 0.132 4.081 3.960 -0.018 0.000 0.315 4 G HA3 0.132 4.081 3.960 -0.018 0.000 0.315 4 G C -1.123 173.693 174.900 -0.140 0.000 1.284 4 G CA -0.942 44.106 45.100 -0.087 0.000 0.985 4 G HN 0.673 nan 8.290 nan 0.000 0.504 5 T N 0.635 114.981 114.554 -0.346 0.000 2.794 5 T HA 0.626 4.965 4.350 -0.018 0.000 0.280 5 T C -1.090 173.374 174.700 -0.393 0.000 0.987 5 T CA 0.137 62.113 62.100 -0.206 0.000 0.993 5 T CB 0.928 69.734 68.868 -0.102 0.000 0.939 5 T HN 0.496 nan 8.240 nan 0.000 0.449 6 W N 1.770 123.110 121.300 0.067 0.000 2.819 6 W HA 0.596 5.246 4.660 -0.017 0.000 0.337 6 W C -0.152 176.409 176.519 0.071 0.000 1.077 6 W CA -0.914 56.476 57.345 0.075 0.000 1.226 6 W CB 1.508 31.028 29.460 0.100 0.000 1.419 6 W HN 0.377 nan 8.180 nan 0.000 0.502 7 Q N 1.991 121.976 119.800 0.310 0.000 2.341 7 Q HA 0.498 4.827 4.340 -0.018 0.000 0.268 7 Q C -1.106 175.044 176.000 0.249 0.000 1.013 7 Q CA -0.569 55.361 55.803 0.211 0.000 0.798 7 Q CB 1.487 30.306 28.738 0.135 0.000 1.253 7 Q HN 0.386 nan 8.270 nan 0.000 0.457 8 V N 6.426 126.442 119.914 0.169 0.000 2.617 8 V HA -0.045 4.064 4.120 -0.018 0.000 0.304 8 V C 0.259 176.432 176.094 0.132 0.000 1.040 8 V CA 1.173 63.529 62.300 0.093 0.000 1.149 8 V CB -0.450 31.361 31.823 -0.019 0.000 0.914 8 V HN 0.963 nan 8.190 nan 0.000 0.487 9 Y N 2.893 123.191 120.300 -0.003 0.000 2.435 9 Y HA 0.791 5.331 4.550 -0.017 0.000 0.270 9 Y C 0.359 176.240 175.900 -0.032 0.000 1.093 9 Y CA 0.107 58.200 58.100 -0.012 0.000 1.226 9 Y CB 0.365 38.832 38.460 0.012 0.000 1.289 9 Y HN 0.544 nan 8.280 nan 0.000 0.529 10 A N 1.561 123.880 122.820 -0.835 0.000 2.422 10 A HA 0.763 5.072 4.320 -0.018 0.000 0.302 10 A C -1.317 176.027 177.584 -0.401 0.000 1.041 10 A CA -0.668 50.993 52.037 -0.626 0.000 0.708 10 A CB 1.528 20.021 19.000 -0.845 0.000 1.257 10 A HN 0.374 nan 8.150 nan 0.000 0.414 11 Q N 0.789 120.431 119.800 -0.263 0.000 2.359 11 Q HA 0.511 4.840 4.340 -0.018 0.000 0.274 11 Q C -1.360 174.573 176.000 -0.112 0.000 1.074 11 Q CA -0.566 55.114 55.803 -0.204 0.000 0.810 11 Q CB 3.132 31.711 28.738 -0.264 0.000 1.342 11 Q HN 0.812 nan 8.270 nan 0.000 0.427 12 E N 1.996 122.147 120.200 -0.081 0.000 2.224 12 E HA 0.217 4.556 4.350 -0.018 0.000 0.265 12 E C -0.721 175.878 176.600 -0.002 0.000 0.878 12 E CA -0.412 55.966 56.400 -0.037 0.000 0.759 12 E CB 0.658 30.328 29.700 -0.049 0.000 1.164 12 E HN 0.603 nan 8.360 nan 0.000 0.414 13 N N 2.704 121.425 118.700 0.035 0.000 2.747 13 N HA -0.270 4.459 4.740 -0.018 0.000 0.249 13 N C 0.111 175.690 175.510 0.115 0.000 1.107 13 N CA 0.997 54.081 53.050 0.058 0.000 0.707 13 N CB -1.676 36.834 38.487 0.037 0.000 1.054 13 N HN 0.609 nan 8.380 nan 0.000 0.555 14 Y N 1.051 121.339 120.300 -0.019 0.000 2.070 14 Y HA -0.189 4.352 4.550 -0.016 0.000 0.280 14 Y C 2.089 178.015 175.900 0.043 0.000 1.148 14 Y CA 2.415 60.512 58.100 -0.005 0.000 1.125 14 Y CB -0.223 38.218 38.460 -0.031 0.000 0.975 14 Y HN 0.300 nan 8.280 nan 0.000 0.492 15 E N -0.297 119.848 120.200 -0.092 0.000 2.152 15 E HA -0.189 4.150 4.350 -0.018 0.000 0.192 15 E C 2.197 178.726 176.600 -0.118 0.000 0.983 15 E CA 0.927 57.200 56.400 -0.213 0.000 0.818 15 E CB -0.176 29.460 29.700 -0.108 0.000 0.758 15 E HN 0.596 nan 8.360 nan 0.000 0.467 16 E N 0.343 120.524 120.200 -0.031 0.000 2.058 16 E HA -0.216 4.123 4.350 -0.018 0.000 0.194 16 E C 1.826 178.418 176.600 -0.012 0.000 0.997 16 E CA 0.945 57.337 56.400 -0.014 0.000 0.801 16 E CB -0.091 29.622 29.700 0.021 0.000 0.746 16 E HN 0.188 nan 8.360 nan 0.000 0.450 17 F N 1.315 121.193 119.950 -0.120 0.000 2.102 17 F HA -0.176 4.346 4.527 -0.008 0.000 0.298 17 F C 1.996 177.688 175.800 -0.179 0.000 1.105 17 F CA 1.264 59.179 58.000 -0.141 0.000 1.239 17 F CB -0.242 38.667 39.000 -0.153 0.000 0.991 17 F HN -0.024 nan 8.300 nan 0.000 0.474 18 L N -0.056 121.033 121.223 -0.223 0.000 2.042 18 L HA -0.250 4.079 4.340 -0.018 0.000 0.210 18 L C 2.689 179.386 176.870 -0.289 0.000 1.076 18 L CA 1.595 56.245 54.840 -0.316 0.000 0.749 18 L CB -0.740 41.122 42.059 -0.327 0.000 0.893 18 L HN 0.097 nan 8.230 nan 0.000 0.432 19 R N -0.172 120.198 120.500 -0.217 0.000 2.081 19 R HA -0.120 4.209 4.340 -0.018 0.000 0.235 19 R C 2.404 178.595 176.300 -0.183 0.000 1.131 19 R CA 1.285 57.287 56.100 -0.164 0.000 0.960 19 R CB -0.412 29.821 30.300 -0.112 0.000 0.856 19 R HN 0.356 nan 8.270 nan 0.000 0.436 20 A N 1.491 124.171 122.820 -0.233 0.000 2.019 20 A HA -0.110 4.199 4.320 -0.018 0.000 0.219 20 A C 1.954 179.370 177.584 -0.280 0.000 1.164 20 A CA 1.194 53.093 52.037 -0.231 0.000 0.644 20 A CB -0.483 18.384 19.000 -0.222 0.000 0.805 20 A HN 0.491 nan 8.150 nan 0.000 0.449 21 I N -5.327 115.001 120.570 -0.403 0.000 3.904 21 I HA 0.289 4.448 4.170 -0.018 0.000 0.333 21 I C 0.281 176.292 176.117 -0.176 0.000 1.361 21 I CA 0.360 61.477 61.300 -0.304 0.000 1.116 21 I CB -0.012 37.727 38.000 -0.435 0.000 1.028 21 I HN 0.015 nan 8.210 nan 0.000 0.398 22 S N 1.045 116.647 115.700 -0.162 0.000 3.698 22 S HA -0.172 4.287 4.470 -0.018 0.000 0.338 22 S C 0.174 174.718 174.600 -0.093 0.000 1.089 22 S CA 0.390 58.526 58.200 -0.107 0.000 0.991 22 S CB -2.078 61.078 63.200 -0.073 0.000 0.909 22 S HN 0.590 nan 8.310 nan 0.000 0.485 23 L N 2.438 123.590 121.223 -0.120 0.000 2.410 23 L HA 0.355 4.684 4.340 -0.018 0.000 0.273 23 L C -1.922 174.899 176.870 -0.081 0.000 1.144 23 L CA -1.257 53.527 54.840 -0.094 0.000 0.863 23 L CB -0.069 41.920 42.059 -0.115 0.000 1.140 23 L HN -0.098 nan 8.230 nan 0.000 0.463 24 P HA -0.025 nan 4.420 nan 0.000 0.265 24 P C 0.208 177.477 177.300 -0.051 0.000 1.187 24 P CA 0.090 63.162 63.100 -0.047 0.000 0.766 24 P CB 0.618 32.299 31.700 -0.031 0.000 0.820 25 E N 3.248 123.420 120.200 -0.047 0.000 2.118 25 E HA -0.261 4.078 4.350 -0.018 0.000 0.195 25 E C 1.614 178.193 176.600 -0.036 0.000 0.992 25 E CA 1.632 58.004 56.400 -0.047 0.000 0.804 25 E CB -0.331 29.346 29.700 -0.038 0.000 0.741 25 E HN 0.526 nan 8.360 nan 0.000 0.458 26 E N 0.114 120.299 120.200 -0.026 0.000 2.150 26 E HA -0.127 4.212 4.350 -0.018 0.000 0.193 26 E C 2.050 178.642 176.600 -0.014 0.000 0.985 26 E CA 1.341 57.732 56.400 -0.016 0.000 0.814 26 E CB -0.406 29.287 29.700 -0.011 0.000 0.752 26 E HN 0.275 nan 8.360 nan 0.000 0.466 27 V N 2.025 121.927 119.914 -0.021 0.000 2.323 27 V HA -0.210 3.899 4.120 -0.018 0.000 0.244 27 V C 2.699 178.778 176.094 -0.025 0.000 1.041 27 V CA 1.475 63.765 62.300 -0.017 0.000 1.025 27 V CB -0.537 31.274 31.823 -0.020 0.000 0.656 27 V HN 0.160 nan 8.190 nan 0.000 0.451 28 I N 1.067 121.602 120.570 -0.058 0.000 2.087 28 I HA -0.400 3.759 4.170 -0.018 0.000 0.240 28 I C 2.649 178.743 176.117 -0.039 0.000 1.054 28 I CA 2.606 63.850 61.300 -0.093 0.000 1.311 28 I CB -0.597 37.327 38.000 -0.126 0.000 1.024 28 I HN 0.443 nan 8.210 nan 0.000 0.402 29 K N 1.201 121.589 120.400 -0.020 0.000 2.097 29 K HA -0.123 4.186 4.320 -0.018 0.000 0.206 29 K C 2.015 178.630 176.600 0.025 0.000 1.049 29 K CA 1.357 57.648 56.287 0.007 0.000 0.933 29 K CB -0.579 31.922 32.500 0.002 0.000 0.717 29 K HN 0.289 nan 8.250 nan 0.000 0.442 30 L N 0.716 121.951 121.223 0.020 0.000 2.127 30 L HA -0.118 4.211 4.340 -0.018 0.000 0.211 30 L C 2.280 179.180 176.870 0.051 0.000 1.089 30 L CA 1.183 56.041 54.840 0.030 0.000 0.757 30 L CB -0.358 41.714 42.059 0.022 0.000 0.899 30 L HN 0.423 nan 8.230 nan 0.000 0.434 31 A N -0.287 122.573 122.820 0.067 0.000 2.387 31 A HA 0.020 4.329 4.320 -0.018 0.000 0.234 31 A C 2.035 179.749 177.584 0.216 0.000 1.253 31 A CA -0.104 52.006 52.037 0.122 0.000 0.894 31 A CB -0.193 18.884 19.000 0.128 0.000 0.963 31 A HN 0.401 nan 8.150 nan 0.000 0.508 32 K N -0.148 120.356 120.400 0.173 0.000 2.103 32 K HA -0.170 4.139 4.320 -0.018 0.000 0.207 32 K C -0.063 176.654 176.600 0.194 0.000 1.048 32 K CA 1.813 58.245 56.287 0.242 0.000 0.930 32 K CB -0.186 32.389 32.500 0.125 0.000 0.716 32 K HN 0.181 nan 8.250 nan 0.000 0.444 33 D N 1.072 121.531 120.400 0.098 0.000 2.402 33 D HA 0.112 4.741 4.640 -0.018 0.000 0.216 33 D C -0.427 175.877 176.300 0.007 0.000 1.128 33 D CA -0.140 53.880 54.000 0.034 0.000 0.833 33 D CB 0.677 41.496 40.800 0.031 0.000 0.971 33 D HN -0.047 nan 8.370 nan 0.000 0.503 34 V N 2.217 122.146 119.914 0.025 0.000 2.529 34 V HA 0.009 4.118 4.120 -0.018 0.000 0.292 34 V C 0.555 176.609 176.094 -0.066 0.000 1.028 34 V CA 0.215 62.520 62.300 0.009 0.000 1.074 34 V CB 0.717 32.575 31.823 0.058 0.000 0.958 34 V HN -0.092 nan 8.190 nan 0.000 0.481 35 K N 6.111 126.489 120.400 -0.036 0.000 2.530 35 K HA 0.418 4.727 4.320 -0.018 0.000 0.230 35 K C -2.684 173.918 176.600 0.003 0.000 1.002 35 K CA -1.998 54.263 56.287 -0.044 0.000 1.014 35 K CB 1.338 33.830 32.500 -0.014 0.000 1.286 35 K HN 0.347 nan 8.250 nan 0.000 0.480 36 P HA 0.042 nan 4.420 nan 0.000 0.268 36 P C -0.250 177.095 177.300 0.075 0.000 1.208 36 P CA -0.328 62.798 63.100 0.044 0.000 0.777 36 P CB 0.638 32.365 31.700 0.044 0.000 0.875 37 V N 2.702 122.669 119.914 0.089 0.000 2.483 37 V HA 0.390 4.499 4.120 -0.018 0.000 0.295 37 V C 0.125 176.304 176.094 0.141 0.000 1.035 37 V CA -0.078 62.292 62.300 0.117 0.000 0.896 37 V CB 1.743 33.619 31.823 0.089 0.000 0.986 37 V HN 0.514 nan 8.190 nan 0.000 0.447 38 T N 4.409 119.087 114.554 0.207 0.000 2.809 38 T HA 0.425 4.764 4.350 -0.018 0.000 0.284 38 T C -0.539 174.336 174.700 0.292 0.000 0.992 38 T CA -0.553 61.686 62.100 0.232 0.000 0.957 38 T CB 1.029 70.041 68.868 0.240 0.000 0.942 38 T HN 0.698 nan 8.240 nan 0.000 0.439 39 E N 2.863 123.188 120.200 0.208 0.000 2.156 39 E HA 0.513 4.852 4.350 -0.018 0.000 0.279 39 E C -0.593 176.131 176.600 0.208 0.000 0.965 39 E CA -0.528 55.987 56.400 0.191 0.000 0.789 39 E CB 1.578 31.342 29.700 0.106 0.000 1.098 39 E HN 0.518 nan 8.360 nan 0.000 0.397 40 I N 2.633 123.361 120.570 0.264 0.000 2.436 40 I HA 0.200 4.359 4.170 -0.018 0.000 0.289 40 I C -0.444 175.771 176.117 0.164 0.000 1.010 40 I CA -0.632 60.815 61.300 0.244 0.000 1.098 40 I CB 1.772 39.996 38.000 0.374 0.000 1.266 40 I HN 0.326 nan 8.210 nan 0.000 0.434 41 Q N 5.871 125.713 119.800 0.070 0.000 2.341 41 Q HA 0.364 4.693 4.340 -0.018 0.000 0.268 41 Q C -0.950 174.970 176.000 -0.134 0.000 1.013 41 Q CA -0.504 55.293 55.803 -0.011 0.000 0.798 41 Q CB 2.471 31.190 28.738 -0.032 0.000 1.253 41 Q HN 0.484 nan 8.270 nan 0.000 0.457 42 Q N 3.051 122.740 119.800 -0.185 0.000 2.322 42 Q HA 0.337 4.666 4.340 -0.018 0.000 0.265 42 Q C -1.123 174.669 176.000 -0.347 0.000 0.985 42 Q CA -0.493 55.009 55.803 -0.500 0.000 0.849 42 Q CB 0.996 29.405 28.738 -0.549 0.000 1.274 42 Q HN 0.546 nan 8.270 nan 0.000 0.449 43 N N 3.380 121.838 118.700 -0.402 0.000 2.664 43 N HA 0.218 4.947 4.740 -0.018 0.000 0.257 43 N C 0.142 175.516 175.510 -0.226 0.000 1.108 43 N CA 0.651 53.561 53.050 -0.234 0.000 0.822 43 N CB 1.556 39.947 38.487 -0.160 0.000 1.199 43 N HN 0.997 nan 8.380 nan 0.000 0.529 44 G N 1.911 110.601 108.800 -0.182 0.000 2.634 44 G HA2 -0.381 3.568 3.960 -0.018 0.000 0.318 44 G HA3 -0.381 3.568 3.960 -0.018 0.000 0.318 44 G C 0.956 175.792 174.900 -0.106 0.000 1.207 44 G CA 0.743 45.782 45.100 -0.101 0.000 0.987 44 G HN 0.423 nan 8.290 nan 0.000 0.547 45 S N 1.680 117.372 115.700 -0.012 0.000 2.527 45 S HA 0.193 4.652 4.470 -0.018 0.000 0.222 45 S C 0.288 174.962 174.600 0.125 0.000 0.985 45 S CA 0.913 59.186 58.200 0.121 0.000 0.921 45 S CB -0.027 63.240 63.200 0.113 0.000 0.772 45 S HN 0.558 nan 8.310 nan 0.000 0.529 46 D N 0.689 121.027 120.400 -0.103 0.000 2.225 46 D HA 0.464 5.093 4.640 -0.018 0.000 0.248 46 D C -0.826 175.225 176.300 -0.415 0.000 1.096 46 D CA 0.016 53.936 54.000 -0.134 0.000 0.863 46 D CB 0.727 41.451 40.800 -0.128 0.000 1.156 46 D HN 0.046 nan 8.370 nan 0.000 0.450 47 F N 0.328 119.997 119.950 -0.468 0.000 2.540 47 F HA 0.346 4.863 4.527 -0.016 0.000 0.317 47 F C 0.444 175.891 175.800 -0.588 0.000 1.104 47 F CA -0.604 57.010 58.000 -0.643 0.000 0.913 47 F CB 2.214 40.494 39.000 -1.201 0.000 1.170 47 F HN -0.076 nan 8.300 nan 0.000 0.450 48 T N 4.928 119.370 114.554 -0.186 0.000 2.812 48 T HA 0.683 5.022 4.350 -0.018 0.000 0.282 48 T C -0.570 174.114 174.700 -0.025 0.000 0.990 48 T CA -0.430 61.606 62.100 -0.107 0.000 0.960 48 T CB 0.840 69.669 68.868 -0.064 0.000 0.948 48 T HN 0.314 nan 8.240 nan 0.000 0.438 49 I N 2.766 123.343 120.570 0.012 0.000 2.478 49 I HA 0.326 4.485 4.170 -0.018 0.000 0.287 49 I C -0.164 176.005 176.117 0.087 0.000 1.042 49 I CA -0.731 60.616 61.300 0.078 0.000 1.067 49 I CB 2.213 40.282 38.000 0.115 0.000 1.233 49 I HN 0.472 nan 8.210 nan 0.000 0.431 50 T N 4.223 118.833 114.554 0.094 0.000 2.758 50 T HA 0.352 4.691 4.350 -0.018 0.000 0.285 50 T C -0.096 174.666 174.700 0.103 0.000 0.981 50 T CA -0.432 61.720 62.100 0.087 0.000 0.965 50 T CB 1.139 70.049 68.868 0.069 0.000 0.927 50 T HN 0.462 nan 8.240 nan 0.000 0.448 51 S N 3.875 119.635 115.700 0.100 0.000 2.451 51 S HA 0.484 4.943 4.470 -0.018 0.000 0.301 51 S C -0.242 174.410 174.600 0.086 0.000 1.116 51 S CA -1.025 57.237 58.200 0.104 0.000 1.093 51 S CB 0.984 64.251 63.200 0.111 0.000 1.017 51 S HN 0.522 nan 8.310 nan 0.000 0.482 52 K N 1.970 122.419 120.400 0.083 0.000 2.345 52 K HA 0.621 4.930 4.320 -0.018 0.000 0.255 52 K C -0.384 176.253 176.600 0.063 0.000 0.934 52 K CA -0.729 55.599 56.287 0.068 0.000 0.801 52 K CB 1.915 34.453 32.500 0.062 0.000 1.137 52 K HN 0.721 nan 8.250 nan 0.000 0.424 53 T N -1.395 113.192 114.554 0.056 0.000 2.864 53 T HA 0.451 4.790 4.350 -0.018 0.000 0.289 53 T C -2.857 171.870 174.700 0.044 0.000 1.082 53 T CA -2.663 59.468 62.100 0.052 0.000 1.009 53 T CB 1.402 70.305 68.868 0.058 0.000 1.234 53 T HN 0.122 nan 8.240 nan 0.000 0.526 54 P HA 0.126 nan 4.420 nan 0.000 0.253 54 P C 0.305 177.625 177.300 0.034 0.000 1.159 54 P CA 0.538 63.659 63.100 0.035 0.000 0.779 54 P CB -0.096 31.624 31.700 0.034 0.000 0.745 55 R N -0.053 120.466 120.500 0.031 0.000 3.785 55 R HA -0.184 4.145 4.340 -0.018 0.000 0.476 55 R C -0.049 176.269 176.300 0.031 0.000 0.905 55 R CA 1.194 57.311 56.100 0.028 0.000 1.412 55 R CB -1.410 28.906 30.300 0.026 0.000 2.077 55 R HN 0.487 nan 8.270 nan 0.000 0.504 56 K N 0.946 121.368 120.400 0.036 0.000 2.371 56 K HA 0.452 4.761 4.320 -0.018 0.000 0.251 56 K C -0.343 176.284 176.600 0.045 0.000 0.934 56 K CA -0.326 55.985 56.287 0.040 0.000 0.798 56 K CB 2.480 35.006 32.500 0.043 0.000 1.204 56 K HN 0.114 nan 8.250 nan 0.000 0.427 57 T N -1.725 112.856 114.554 0.044 0.000 2.886 57 T HA 0.586 4.925 4.350 -0.018 0.000 0.292 57 T C -0.755 173.976 174.700 0.051 0.000 1.012 57 T CA -0.740 61.390 62.100 0.050 0.000 0.982 57 T CB 1.277 70.172 68.868 0.045 0.000 1.018 57 T HN 0.176 nan 8.240 nan 0.000 0.451 58 V N 2.934 122.884 119.914 0.061 0.000 2.525 58 V HA 0.546 4.655 4.120 -0.018 0.000 0.299 58 V C -0.029 176.107 176.094 0.068 0.000 1.034 58 V CA -0.716 61.622 62.300 0.063 0.000 0.863 58 V CB 2.042 33.908 31.823 0.070 0.000 0.999 58 V HN 1.134 nan 8.190 nan 0.000 0.423 59 T N 4.934 119.524 114.554 0.060 0.000 2.767 59 T HA 0.477 4.816 4.350 -0.018 0.000 0.284 59 T C -0.301 174.438 174.700 0.065 0.000 0.973 59 T CA -0.506 61.630 62.100 0.059 0.000 0.996 59 T CB 0.585 69.479 68.868 0.043 0.000 0.927 59 T HN 0.599 nan 8.240 nan 0.000 0.456 60 N N 1.419 120.167 118.700 0.079 0.000 2.272 60 N HA 0.555 5.284 4.740 -0.018 0.000 0.305 60 N C -1.086 174.474 175.510 0.082 0.000 1.103 60 N CA -0.577 52.534 53.050 0.102 0.000 0.791 60 N CB 2.368 40.944 38.487 0.148 0.000 1.356 60 N HN 0.410 nan 8.380 nan 0.000 0.486 61 S N 0.856 116.609 115.700 0.089 0.000 2.536 61 S HA 0.781 5.240 4.470 -0.018 0.000 0.287 61 S C -1.120 173.557 174.600 0.128 0.000 1.101 61 S CA -0.676 57.529 58.200 0.009 0.000 0.950 61 S CB 0.946 64.142 63.200 -0.008 0.000 1.056 61 S HN 0.490 nan 8.310 nan 0.000 0.481 62 F N -1.034 118.949 119.950 0.055 0.000 2.662 62 F HA 0.809 5.328 4.527 -0.015 0.000 0.312 62 F C -0.704 175.151 175.800 0.092 0.000 1.113 62 F CA -0.862 57.161 58.000 0.039 0.000 0.951 62 F CB 1.137 40.125 39.000 -0.020 0.000 1.344 62 F HN 0.307 nan 8.300 nan 0.000 0.462 63 T N 3.393 118.129 114.554 0.304 0.000 2.812 63 T HA 0.454 4.793 4.350 -0.018 0.000 0.282 63 T C -0.261 174.603 174.700 0.273 0.000 0.990 63 T CA -0.504 61.740 62.100 0.239 0.000 0.960 63 T CB 1.182 70.123 68.868 0.122 0.000 0.948 63 T HN 0.495 nan 8.240 nan 0.000 0.438 64 I N 3.028 123.773 120.570 0.291 0.000 2.906 64 I HA 0.074 4.233 4.170 -0.018 0.000 0.301 64 I C 1.663 177.838 176.117 0.095 0.000 1.221 64 I CA 1.257 62.660 61.300 0.173 0.000 1.435 64 I CB -0.945 37.158 38.000 0.171 0.000 1.345 64 I HN 1.115 nan 8.210 nan 0.000 0.558 65 G N 5.960 114.786 108.800 0.044 0.000 2.217 65 G HA2 -0.253 3.696 3.960 -0.018 0.000 0.246 65 G HA3 -0.253 3.696 3.960 -0.018 0.000 0.246 65 G C 0.365 175.277 174.900 0.021 0.000 0.990 65 G CA -0.213 44.901 45.100 0.024 0.000 0.627 65 G HN 0.559 nan 8.290 nan 0.000 0.522 66 K N 0.860 121.282 120.400 0.037 0.000 2.244 66 K HA 0.487 4.796 4.320 -0.018 0.000 0.260 66 K C -0.087 176.526 176.600 0.022 0.000 0.951 66 K CA -0.714 55.592 56.287 0.031 0.000 0.826 66 K CB 2.225 34.753 32.500 0.047 0.000 1.108 66 K HN 0.282 nan 8.250 nan 0.000 0.433 67 E N 1.738 121.939 120.200 0.002 0.000 2.452 67 E HA 0.108 4.447 4.350 -0.018 0.000 0.261 67 E C -1.037 175.566 176.600 0.005 0.000 0.987 67 E CA -0.185 56.206 56.400 -0.015 0.000 0.926 67 E CB 0.643 30.331 29.700 -0.020 0.000 0.934 67 E HN 0.613 nan 8.360 nan 0.000 0.452 68 A N 4.388 127.201 122.820 -0.012 0.000 2.355 68 A HA 0.334 4.643 4.320 -0.018 0.000 0.324 68 A C -0.757 176.823 177.584 -0.007 0.000 1.117 68 A CA -0.664 51.386 52.037 0.022 0.000 0.785 68 A CB 1.420 20.463 19.000 0.073 0.000 1.254 68 A HN 0.754 nan 8.150 nan 0.000 0.453 69 E N 1.677 121.885 120.200 0.014 0.000 2.115 69 E HA 0.529 4.868 4.350 -0.018 0.000 0.282 69 E C -1.308 175.307 176.600 0.024 0.000 0.987 69 E CA -0.247 56.155 56.400 0.005 0.000 0.797 69 E CB 0.559 30.264 29.700 0.008 0.000 1.086 69 E HN 0.538 nan 8.360 nan 0.000 0.397 70 I N 3.828 124.406 120.570 0.012 0.000 2.354 70 I HA 0.208 4.367 4.170 -0.018 0.000 0.292 70 I C -0.178 175.970 176.117 0.051 0.000 0.989 70 I CA -0.550 60.775 61.300 0.041 0.000 1.188 70 I CB 2.046 40.060 38.000 0.022 0.000 1.342 70 I HN 0.422 nan 8.210 nan 0.000 0.457 71 T N 4.077 118.671 114.554 0.067 0.000 2.799 71 T HA 0.307 4.646 4.350 -0.018 0.000 0.286 71 T C 0.442 175.197 174.700 0.092 0.000 0.973 71 T CA -0.652 61.489 62.100 0.069 0.000 1.035 71 T CB 1.014 69.916 68.868 0.058 0.000 0.932 71 T HN 0.729 nan 8.240 nan 0.000 0.469 72 T N 1.227 115.843 114.554 0.102 0.000 2.754 72 T HA 0.219 4.558 4.350 -0.018 0.000 0.286 72 T C 1.618 176.376 174.700 0.098 0.000 0.997 72 T CA -0.893 61.282 62.100 0.124 0.000 0.982 72 T CB 0.417 69.372 68.868 0.145 0.000 1.027 72 T HN 0.245 nan 8.240 nan 0.000 0.529 73 M N 1.379 121.039 119.600 0.099 0.000 2.296 73 M HA 0.010 4.479 4.480 -0.018 0.000 0.265 73 M C 1.247 177.587 176.300 0.067 0.000 1.064 73 M CA 1.086 56.435 55.300 0.081 0.000 1.109 73 M CB -1.310 31.340 32.600 0.083 0.000 1.396 73 M HN 0.859 nan 8.290 nan 0.000 0.430 74 D N -1.227 119.213 120.400 0.067 0.000 2.427 74 D HA 0.280 4.909 4.640 -0.018 0.000 0.224 74 D C 1.115 177.444 176.300 0.049 0.000 1.157 74 D CA 0.442 54.474 54.000 0.053 0.000 0.828 74 D CB -0.596 40.233 40.800 0.047 0.000 0.974 74 D HN 0.414 nan 8.370 nan 0.000 0.498 75 G N 0.577 109.409 108.800 0.054 0.000 2.143 75 G HA2 -0.262 3.687 3.960 -0.018 0.000 0.248 75 G HA3 -0.262 3.687 3.960 -0.018 0.000 0.248 75 G C 0.020 174.947 174.900 0.044 0.000 0.991 75 G CA -0.098 45.029 45.100 0.046 0.000 0.689 75 G HN 0.319 nan 8.290 nan 0.000 0.522 76 K N 0.182 120.615 120.400 0.054 0.000 2.118 76 K HA 0.598 4.907 4.320 -0.018 0.000 0.267 76 K C 0.290 176.918 176.600 0.046 0.000 0.991 76 K CA -0.397 55.919 56.287 0.048 0.000 0.916 76 K CB 1.394 33.931 32.500 0.060 0.000 1.041 76 K HN 0.288 nan 8.250 nan 0.000 0.455 77 K N 1.862 122.278 120.400 0.026 0.000 2.244 77 K HA 0.519 4.828 4.320 -0.018 0.000 0.260 77 K C -0.638 175.954 176.600 -0.012 0.000 0.951 77 K CA -0.434 55.861 56.287 0.014 0.000 0.826 77 K CB 1.152 33.658 32.500 0.010 0.000 1.108 77 K HN 0.306 nan 8.250 nan 0.000 0.433 78 L N 2.542 123.748 121.223 -0.029 0.000 2.408 78 L HA 0.486 4.815 4.340 -0.018 0.000 0.268 78 L C -0.722 176.098 176.870 -0.085 0.000 0.986 78 L CA -0.871 53.919 54.840 -0.084 0.000 0.820 78 L CB 2.139 44.104 42.059 -0.156 0.000 1.303 78 L HN 0.387 nan 8.230 nan 0.000 0.411 79 K N 1.929 122.271 120.400 -0.095 0.000 2.164 79 K HA 0.794 5.103 4.320 -0.018 0.000 0.258 79 K C -1.007 175.524 176.600 -0.115 0.000 0.951 79 K CA -0.540 55.696 56.287 -0.086 0.000 0.844 79 K CB 1.802 34.265 32.500 -0.062 0.000 1.099 79 K HN 0.753 nan 8.250 nan 0.000 0.435 80 c N 0.252 118.778 118.600 -0.122 0.000 3.285 80 c HA 0.544 5.103 4.570 -0.018 0.000 0.325 80 c C -0.637 173.370 174.090 -0.138 0.000 1.304 80 c CA -1.246 54.999 56.329 -0.139 0.000 1.319 80 c CB -0.131 42.269 42.510 -0.183 0.000 1.640 80 c HN 0.810 nan 8.230 nan 0.000 0.477 81 I N 2.593 123.090 120.570 -0.120 0.000 2.352 81 I HA 0.325 4.484 4.170 -0.018 0.000 0.290 81 I C 0.141 176.151 176.117 -0.178 0.000 1.036 81 I CA -0.181 61.050 61.300 -0.114 0.000 1.336 81 I CB 1.282 39.241 38.000 -0.069 0.000 1.407 81 I HN 0.561 nan 8.210 nan 0.000 0.497 82 V N 7.749 127.506 119.914 -0.261 0.000 2.508 82 V HA 0.170 4.279 4.120 -0.018 0.000 0.281 82 V C 0.362 176.342 176.094 -0.190 0.000 1.041 82 V CA -0.204 61.873 62.300 -0.371 0.000 1.016 82 V CB 0.444 31.789 31.823 -0.797 0.000 0.984 82 V HN 0.680 nan 8.190 nan 0.000 0.478 83 K N 4.294 124.596 120.400 -0.164 0.000 2.295 83 K HA 0.629 4.938 4.320 -0.018 0.000 0.239 83 K C -1.268 175.290 176.600 -0.071 0.000 0.991 83 K CA -0.993 55.245 56.287 -0.083 0.000 0.845 83 K CB 1.967 34.430 32.500 -0.063 0.000 1.197 83 K HN 0.307 nan 8.250 nan 0.000 0.441 84 L N 1.932 123.144 121.223 -0.018 0.000 2.289 84 L HA 0.295 4.624 4.340 -0.018 0.000 0.285 84 L C -0.889 175.988 176.870 0.012 0.000 1.049 84 L CA -0.025 54.821 54.840 0.011 0.000 0.804 84 L CB 1.271 43.362 42.059 0.053 0.000 1.195 84 L HN 0.698 nan 8.230 nan 0.000 0.428 85 D N 2.737 123.149 120.400 0.019 0.000 2.375 85 D HA 0.363 4.992 4.640 -0.018 0.000 0.259 85 D C 0.579 176.900 176.300 0.034 0.000 1.235 85 D CA -0.145 53.867 54.000 0.019 0.000 0.924 85 D CB 1.016 41.820 40.800 0.007 0.000 1.143 85 D HN 0.738 nan 8.370 nan 0.000 0.529 86 G N 2.537 111.361 108.800 0.039 0.000 2.334 86 G HA2 0.079 4.028 3.960 -0.018 0.000 0.279 86 G HA3 0.079 4.028 3.960 -0.018 0.000 0.279 86 G C 1.169 176.101 174.900 0.054 0.000 0.918 86 G CA 0.801 45.926 45.100 0.041 0.000 1.314 86 G HN 1.561 nan 8.290 nan 0.000 0.463 87 G N -0.537 108.313 108.800 0.084 0.000 2.234 87 G HA2 -0.280 3.669 3.960 -0.018 0.000 0.260 87 G HA3 -0.280 3.669 3.960 -0.018 0.000 0.260 87 G C 0.445 175.454 174.900 0.182 0.000 0.987 87 G CA 1.055 46.224 45.100 0.115 0.000 0.625 87 G HN 1.082 nan 8.290 nan 0.000 0.532 88 K N 0.249 120.727 120.400 0.131 0.000 2.185 88 K HA 0.615 4.924 4.320 -0.018 0.000 0.269 88 K C -0.463 176.169 176.600 0.054 0.000 0.987 88 K CA -1.023 55.341 56.287 0.128 0.000 0.865 88 K CB 1.785 34.322 32.500 0.062 0.000 1.090 88 K HN 0.002 nan 8.250 nan 0.000 0.450 89 L N 3.085 124.301 121.223 -0.012 0.000 2.319 89 L HA 0.247 4.576 4.340 -0.018 0.000 0.280 89 L C -0.372 176.387 176.870 -0.185 0.000 1.099 89 L CA -0.265 54.448 54.840 -0.210 0.000 0.828 89 L CB 1.230 43.005 42.059 -0.473 0.000 1.150 89 L HN 0.321 nan 8.230 nan 0.000 0.442 90 V N 2.703 122.502 119.914 -0.192 0.000 2.443 90 V HA 0.377 4.486 4.120 -0.018 0.000 0.293 90 V C -0.513 175.462 176.094 -0.198 0.000 1.021 90 V CA -0.655 61.559 62.300 -0.143 0.000 0.848 90 V CB 1.865 33.641 31.823 -0.078 0.000 0.998 90 V HN 0.882 nan 8.190 nan 0.000 0.424 91 c N 7.237 125.725 118.600 -0.186 0.000 2.344 91 c HA 0.623 5.182 4.570 -0.018 0.000 0.326 91 c C 0.109 174.138 174.090 -0.102 0.000 1.201 91 c CA -0.662 55.544 56.329 -0.206 0.000 1.410 91 c CB 0.140 42.462 42.510 -0.314 0.000 2.070 91 c HN 0.958 nan 8.230 nan 0.000 0.445 92 R N 4.271 124.709 120.500 -0.103 0.000 2.215 92 R HA 0.465 4.794 4.340 -0.018 0.000 0.337 92 R C 0.582 176.808 176.300 -0.123 0.000 1.010 92 R CA -0.016 56.037 56.100 -0.077 0.000 0.871 92 R CB 1.488 31.757 30.300 -0.052 0.000 1.134 92 R HN 0.887 nan 8.270 nan 0.000 0.477 93 T N -2.267 112.176 114.554 -0.185 0.000 2.897 93 T HA 0.078 4.417 4.350 -0.018 0.000 0.278 93 T C 1.004 175.588 174.700 -0.193 0.000 0.981 93 T CA -0.842 61.111 62.100 -0.244 0.000 0.973 93 T CB 1.263 69.868 68.868 -0.437 0.000 1.092 93 T HN 0.560 nan 8.240 nan 0.000 0.543 94 D N -0.484 119.816 120.400 -0.167 0.000 2.371 94 D HA -0.036 4.593 4.640 -0.018 0.000 0.221 94 D C 1.578 177.818 176.300 -0.101 0.000 0.986 94 D CA 0.537 54.472 54.000 -0.108 0.000 0.899 94 D CB -0.111 40.641 40.800 -0.080 0.000 0.902 94 D HN 0.610 nan 8.370 nan 0.000 0.530 95 R N -1.178 119.215 120.500 -0.178 0.000 2.279 95 R HA 0.279 4.608 4.340 -0.018 0.000 0.195 95 R C -0.322 176.036 176.300 0.097 0.000 0.905 95 R CA 0.206 56.261 56.100 -0.076 0.000 1.044 95 R CB 0.528 30.794 30.300 -0.057 0.000 1.056 95 R HN 0.268 nan 8.270 nan 0.000 0.535 96 F N -2.497 117.485 119.950 0.054 0.000 2.878 96 F HA 0.346 4.861 4.527 -0.020 0.000 0.322 96 F C -1.177 174.681 175.800 0.098 0.000 1.154 96 F CA -1.682 56.390 58.000 0.120 0.000 0.896 96 F CB 0.596 39.767 39.000 0.285 0.000 1.313 96 F HN -0.204 nan 8.300 nan 0.000 0.451 97 S N -0.605 115.313 115.700 0.364 0.000 2.549 97 S HA 0.622 5.081 4.470 -0.018 0.000 0.297 97 S C -1.469 173.332 174.600 0.336 0.000 1.115 97 S CA -0.471 57.866 58.200 0.229 0.000 1.059 97 S CB 1.367 64.636 63.200 0.115 0.000 1.046 97 S HN 1.129 nan 8.310 nan 0.000 0.506 98 H N 1.578 120.719 119.070 0.120 0.000 2.727 98 H HA 0.618 5.161 4.556 -0.021 0.000 0.330 98 H C -1.266 174.039 175.328 -0.038 0.000 0.986 98 H CA -0.928 55.158 56.048 0.064 0.000 1.251 98 H CB 0.673 30.505 29.762 0.117 0.000 1.493 98 H HN 0.627 nan 8.280 nan 0.000 0.515 99 I N 4.286 125.006 120.570 0.249 0.000 2.530 99 I HA 0.235 4.394 4.170 -0.018 0.000 0.297 99 I C -0.656 175.541 176.117 0.134 0.000 1.011 99 I CA -0.597 60.764 61.300 0.101 0.000 1.107 99 I CB 2.141 40.163 38.000 0.038 0.000 1.285 99 I HN 0.583 nan 8.210 nan 0.000 0.436 100 Q N 6.384 126.206 119.800 0.037 0.000 2.274 100 Q HA 0.435 4.764 4.340 -0.018 0.000 0.268 100 Q C -1.562 174.562 176.000 0.207 0.000 1.015 100 Q CA -0.585 55.256 55.803 0.063 0.000 0.775 100 Q CB 2.221 30.901 28.738 -0.097 0.000 1.256 100 Q HN 0.762 nan 8.270 nan 0.000 0.442 101 E N 3.574 123.897 120.200 0.204 0.000 2.449 101 E HA 0.471 4.810 4.350 -0.018 0.000 0.278 101 E C -1.033 175.502 176.600 -0.109 0.000 0.992 101 E CA -0.971 55.515 56.400 0.144 0.000 0.807 101 E CB 1.252 30.983 29.700 0.051 0.000 1.350 101 E HN 0.364 nan 8.360 nan 0.000 0.462 102 I N 1.481 121.862 120.570 -0.314 0.000 2.339 102 I HA 0.371 4.530 4.170 -0.018 0.000 0.290 102 I C -0.342 175.689 176.117 -0.145 0.000 0.994 102 I CA -0.503 60.613 61.300 -0.306 0.000 1.191 102 I CB 0.833 38.583 38.000 -0.416 0.000 1.343 102 I HN 0.591 nan 8.210 nan 0.000 0.458 103 K N 5.102 125.453 120.400 -0.082 0.000 2.545 103 K HA 0.580 4.889 4.320 -0.018 0.000 0.252 103 K C 0.030 176.633 176.600 0.005 0.000 0.948 103 K CA -0.334 55.934 56.287 -0.032 0.000 0.827 103 K CB 1.527 34.012 32.500 -0.024 0.000 1.128 103 K HN 0.696 nan 8.250 nan 0.000 0.429 104 A N 3.181 126.007 122.820 0.011 0.000 2.745 104 A HA -0.153 4.156 4.320 -0.018 0.000 0.296 104 A C 0.979 178.596 177.584 0.055 0.000 1.500 104 A CA 1.456 53.510 52.037 0.029 0.000 0.766 104 A CB -2.389 16.631 19.000 0.033 0.000 1.030 104 A HN 1.787 nan 8.150 nan 0.000 0.489 105 G N -2.100 106.739 108.800 0.065 0.000 2.168 105 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.263 105 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.263 105 G C -0.155 174.893 174.900 0.247 0.000 0.977 105 G CA 1.048 46.225 45.100 0.128 0.000 0.659 105 G HN 1.308 nan 8.290 nan 0.000 0.533 106 E N -0.515 119.793 120.200 0.180 0.000 2.277 106 E HA 0.553 4.892 4.350 -0.018 0.000 0.266 106 E C -0.122 176.428 176.600 -0.083 0.000 0.901 106 E CA -1.067 55.466 56.400 0.222 0.000 0.782 106 E CB 1.436 31.266 29.700 0.217 0.000 1.228 106 E HN 0.116 nan 8.360 nan 0.000 0.424 107 M N 3.300 122.682 119.600 -0.363 0.000 2.084 107 M HA 0.240 4.709 4.480 -0.018 0.000 0.351 107 M C -1.503 174.657 176.300 -0.232 0.000 1.240 107 M CA -0.454 54.481 55.300 -0.608 0.000 1.083 107 M CB 0.532 32.320 32.600 -1.353 0.000 1.593 107 M HN 0.273 nan 8.290 nan 0.000 0.463 108 V N 5.948 125.775 119.914 -0.145 0.000 2.417 108 V HA 0.400 4.509 4.120 -0.018 0.000 0.291 108 V C -0.423 175.641 176.094 -0.051 0.000 1.024 108 V CA -0.660 61.591 62.300 -0.082 0.000 0.861 108 V CB 1.850 33.639 31.823 -0.058 0.000 0.985 108 V HN 0.765 nan 8.190 nan 0.000 0.436 109 E N 2.307 122.467 120.200 -0.066 0.000 2.176 109 E HA 0.537 4.876 4.350 -0.018 0.000 0.267 109 E C -0.912 175.610 176.600 -0.129 0.000 0.893 109 E CA -0.531 55.839 56.400 -0.050 0.000 0.761 109 E CB 2.035 31.708 29.700 -0.045 0.000 1.133 109 E HN 0.641 nan 8.360 nan 0.000 0.409 110 T N 3.843 118.337 114.554 -0.100 0.000 2.772 110 T HA 0.339 4.678 4.350 -0.018 0.000 0.288 110 T C -0.612 173.958 174.700 -0.218 0.000 0.994 110 T CA -0.702 61.310 62.100 -0.147 0.000 0.951 110 T CB 0.399 69.224 68.868 -0.073 0.000 0.933 110 T HN 0.119 nan 8.240 nan 0.000 0.447 111 L N 4.927 125.902 121.223 -0.414 0.000 2.298 111 L HA 0.575 4.904 4.340 -0.018 0.000 0.284 111 L C 0.593 177.176 176.870 -0.478 0.000 1.013 111 L CA -0.492 53.963 54.840 -0.642 0.000 0.824 111 L CB 1.108 42.322 42.059 -1.408 0.000 1.221 111 L HN 0.826 nan 8.230 nan 0.000 0.418 112 T N 0.305 114.846 114.554 -0.020 0.000 2.876 112 T HA 0.697 5.036 4.350 -0.018 0.000 0.289 112 T C -0.747 174.183 174.700 0.383 0.000 1.014 112 T CA -0.837 61.372 62.100 0.181 0.000 0.986 112 T CB 2.506 71.427 68.868 0.089 0.000 1.021 112 T HN 0.249 nan 8.240 nan 0.000 0.458 113 V N 3.344 123.457 119.914 0.331 0.000 2.524 113 V HA 0.667 4.776 4.120 -0.018 0.000 0.297 113 V C 0.837 176.996 176.094 0.109 0.000 1.035 113 V CA 0.978 63.401 62.300 0.205 0.000 0.867 113 V CB 0.579 32.480 31.823 0.130 0.000 1.004 113 V HN 1.765 nan 8.190 nan 0.000 0.426 114 G N 5.959 114.806 108.800 0.079 0.000 2.651 114 G HA2 -0.271 3.678 3.960 -0.018 0.000 0.315 114 G HA3 -0.271 3.678 3.960 -0.018 0.000 0.315 114 G C 1.025 175.956 174.900 0.052 0.000 1.258 114 G CA 0.452 45.581 45.100 0.049 0.000 1.002 114 G HN 2.039 nan 8.290 nan 0.000 0.551 115 G N -0.337 108.486 108.800 0.040 0.000 2.985 115 G HA2 0.408 4.357 3.960 -0.018 0.000 0.209 115 G HA3 0.408 4.357 3.960 -0.018 0.000 0.209 115 G C 0.629 175.556 174.900 0.046 0.000 1.165 115 G CA 1.365 46.487 45.100 0.035 0.000 0.776 115 G HN 0.949 nan 8.290 nan 0.000 0.541 116 T N 1.536 116.131 114.554 0.070 0.000 2.728 116 T HA 0.466 4.805 4.350 -0.018 0.000 0.296 116 T C -0.356 174.433 174.700 0.149 0.000 0.940 116 T CA 0.136 62.295 62.100 0.099 0.000 1.013 116 T CB 1.408 70.333 68.868 0.096 0.000 0.912 116 T HN -0.056 nan 8.240 nan 0.000 0.484 117 T N 4.787 119.390 114.554 0.082 0.000 2.815 117 T HA 0.486 4.825 4.350 -0.018 0.000 0.289 117 T C -0.296 174.377 174.700 -0.045 0.000 1.000 117 T CA -0.657 61.448 62.100 0.010 0.000 0.958 117 T CB 1.034 69.896 68.868 -0.009 0.000 0.944 117 T HN 0.570 nan 8.240 nan 0.000 0.442 118 M N 5.172 124.657 119.600 -0.191 0.000 2.300 118 M HA 0.622 5.091 4.480 -0.018 0.000 0.348 118 M C -1.628 174.529 176.300 -0.239 0.000 1.151 118 M CA -0.686 54.480 55.300 -0.225 0.000 1.046 118 M CB 0.641 33.002 32.600 -0.397 0.000 1.647 118 M HN 0.549 nan 8.290 nan 0.000 0.451 119 I N 5.386 125.860 120.570 -0.160 0.000 2.406 119 I HA 0.460 4.619 4.170 -0.018 0.000 0.290 119 I C -0.485 175.531 176.117 -0.169 0.000 0.999 119 I CA -0.809 60.397 61.300 -0.156 0.000 1.124 119 I CB 1.762 39.696 38.000 -0.111 0.000 1.289 119 I HN 0.740 nan 8.210 nan 0.000 0.441 120 R N 5.384 125.772 120.500 -0.187 0.000 2.637 120 R HA 0.722 5.051 4.340 -0.018 0.000 0.291 120 R C -1.440 174.754 176.300 -0.178 0.000 0.963 120 R CA -1.024 54.956 56.100 -0.200 0.000 0.901 120 R CB 2.056 32.234 30.300 -0.204 0.000 1.160 120 R HN 0.455 nan 8.270 nan 0.000 0.457 121 K N 1.598 121.855 120.400 -0.238 0.000 2.324 121 K HA 0.414 4.723 4.320 -0.018 0.000 0.253 121 K C -1.099 175.450 176.600 -0.084 0.000 0.932 121 K CA -0.913 55.267 56.287 -0.178 0.000 0.799 121 K CB 2.533 34.888 32.500 -0.241 0.000 1.154 121 K HN 0.590 nan 8.250 nan 0.000 0.425 122 S N 1.818 117.611 115.700 0.155 0.000 2.521 122 S HA 0.324 4.783 4.470 -0.018 0.000 0.295 122 S C -1.048 173.880 174.600 0.547 0.000 1.098 122 S CA -1.041 57.371 58.200 0.354 0.000 0.999 122 S CB 1.300 64.664 63.200 0.273 0.000 1.034 122 S HN 0.553 nan 8.310 nan 0.000 0.483 123 K N 1.260 121.961 120.400 0.502 0.000 2.123 123 K HA 0.512 4.821 4.320 -0.018 0.000 0.259 123 K C -0.710 176.039 176.600 0.250 0.000 0.960 123 K CA -0.953 55.529 56.287 0.325 0.000 0.872 123 K CB 1.404 33.896 32.500 -0.013 0.000 1.079 123 K HN 0.326 nan 8.250 nan 0.000 0.440 124 K N 2.352 122.744 120.400 -0.014 0.000 2.298 124 K HA 0.130 4.439 4.320 -0.018 0.000 0.280 124 K C -0.167 176.266 176.600 -0.278 0.000 1.032 124 K CA -0.522 55.455 56.287 -0.515 0.000 0.958 124 K CB 0.492 32.536 32.500 -0.761 0.000 0.978 124 K HN 0.467 nan 8.250 nan 0.000 0.472 125 I N 0.000 120.397 120.570 -0.289 0.000 2.984 125 I HA 0.000 4.159 4.170 -0.018 0.000 0.288 125 I CA 0.000 61.200 61.300 -0.167 0.000 1.566 125 I CB 0.000 37.938 38.000 -0.103 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494