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 1qto_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVKFLGAVPV LTAVDVPANV SFWVDTLGFE KDFGDRDFAG VRRGDIRLHI DATA SEQUENCE SRTEHQIVAD NTSAWIEVTD PDALHEEWAR AVSTDYADTS GPAMTPVGES DATA SEQUENCE PAGREFAVRD PAGNCVHFTA GE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 V N 4.786 124.722 119.914 0.037 0.000 2.585 2 V HA 0.196 4.329 4.120 0.021 0.000 0.296 2 V C 0.150 176.268 176.094 0.040 0.000 1.035 2 V CA 0.196 62.488 62.300 -0.014 0.000 1.084 2 V CB 1.029 32.812 31.823 -0.066 0.000 0.953 2 V HN 0.678 nan 8.190 nan 0.000 0.483 3 K N 3.936 124.318 120.400 -0.029 0.000 2.182 3 K HA 0.571 4.903 4.320 0.021 0.000 0.262 3 K C -0.985 175.591 176.600 -0.040 0.000 0.957 3 K CA -0.250 56.074 56.287 0.062 0.000 0.842 3 K CB 1.065 33.588 32.500 0.038 0.000 1.099 3 K HN 0.400 nan 8.250 nan 0.000 0.438 4 F N 4.325 124.277 119.950 0.004 0.000 2.334 4 F HA 0.255 4.787 4.527 0.008 0.000 0.367 4 F C 0.919 176.723 175.800 0.006 0.000 1.115 4 F CA -0.506 57.497 58.000 0.005 0.000 1.116 4 F CB 0.442 39.443 39.000 0.002 0.000 1.230 4 F HN 0.369 nan 8.300 nan 0.000 0.484 5 L N 2.290 123.566 121.223 0.087 0.000 2.202 5 L HA 0.380 4.733 4.340 0.021 0.000 0.205 5 L C 1.203 178.115 176.870 0.071 0.000 1.083 5 L CA 0.368 55.246 54.840 0.065 0.000 0.790 5 L CB -0.320 41.753 42.059 0.024 0.000 0.942 5 L HN 0.696 nan 8.230 nan 0.000 0.452 6 G N -0.899 107.947 108.800 0.076 0.000 2.547 6 G HA2 0.662 4.634 3.960 0.021 0.000 0.291 6 G HA3 0.662 4.634 3.960 0.021 0.000 0.291 6 G C -2.164 172.776 174.900 0.066 0.000 1.471 6 G CA 0.044 45.183 45.100 0.066 0.000 0.798 6 G HN 0.061 nan 8.290 nan 0.000 0.504 7 A N -0.458 122.391 122.820 0.049 0.000 2.386 7 A HA 0.819 5.152 4.320 0.021 0.000 0.311 7 A C -1.017 176.564 177.584 -0.005 0.000 1.068 7 A CA -0.674 51.385 52.037 0.037 0.000 0.743 7 A CB 2.125 21.152 19.000 0.046 0.000 1.258 7 A HN 1.487 nan 8.150 nan 0.000 0.429 8 V N 3.678 123.564 119.914 -0.047 0.000 2.349 8 V HA 0.375 4.507 4.120 0.021 0.000 0.284 8 V C -2.313 173.701 176.094 -0.133 0.000 1.014 8 V CA -1.272 60.938 62.300 -0.150 0.000 0.826 8 V CB 0.963 32.576 31.823 -0.350 0.000 1.009 8 V HN 0.853 nan 8.190 nan 0.000 0.431 9 P HA 0.296 nan 4.420 nan 0.000 0.272 9 P C -0.780 176.480 177.300 -0.066 0.000 1.223 9 P CA -0.195 62.873 63.100 -0.053 0.000 0.784 9 P CB 0.820 32.490 31.700 -0.050 0.000 0.923 10 V N 3.414 123.333 119.914 0.009 0.000 2.326 10 V HA 0.239 4.372 4.120 0.021 0.000 0.281 10 V C 0.285 176.393 176.094 0.023 0.000 1.015 10 V CA -0.536 61.802 62.300 0.063 0.000 0.823 10 V CB 0.762 32.692 31.823 0.179 0.000 1.009 10 V HN 0.393 nan 8.190 nan 0.000 0.436 11 L N 4.337 125.533 121.223 -0.046 0.000 2.439 11 L HA 0.623 4.975 4.340 0.021 0.000 0.261 11 L C 0.739 177.611 176.870 0.003 0.000 1.153 11 L CA -0.105 54.706 54.840 -0.049 0.000 0.808 11 L CB 1.486 43.460 42.059 -0.141 0.000 1.126 11 L HN 0.743 nan 8.230 nan 0.000 0.460 12 T N -0.946 113.622 114.554 0.023 0.000 2.908 12 T HA 0.863 5.225 4.350 0.021 0.000 0.290 12 T C -0.662 174.055 174.700 0.028 0.000 1.034 12 T CA -0.796 61.329 62.100 0.041 0.000 1.010 12 T CB 2.293 71.196 68.868 0.059 0.000 1.068 12 T HN 0.819 nan 8.240 nan 0.000 0.481 13 A N 1.347 124.183 122.820 0.027 0.000 2.589 13 A HA 0.666 4.998 4.320 0.021 0.000 0.296 13 A C 0.574 178.163 177.584 0.009 0.000 1.062 13 A CA -0.727 51.318 52.037 0.014 0.000 0.686 13 A CB 1.281 20.288 19.000 0.011 0.000 1.282 13 A HN 0.754 nan 8.150 nan 0.000 0.404 14 V N 0.497 120.410 119.914 -0.003 0.000 2.591 14 V HA -0.004 4.129 4.120 0.021 0.000 0.249 14 V C 0.545 176.633 176.094 -0.010 0.000 1.053 14 V CA 2.231 64.524 62.300 -0.012 0.000 1.068 14 V CB -0.142 31.669 31.823 -0.019 0.000 0.689 14 V HN 0.833 nan 8.190 nan 0.000 0.462 15 D N -0.546 119.849 120.400 -0.009 0.000 2.438 15 D HA 0.228 4.880 4.640 0.021 0.000 0.257 15 D C 0.774 177.074 176.300 0.000 0.000 1.148 15 D CA -0.035 53.961 54.000 -0.007 0.000 0.902 15 D CB 1.557 42.349 40.800 -0.013 0.000 1.062 15 D HN -0.048 nan 8.370 nan 0.000 0.518 16 V N 4.928 124.844 119.914 0.003 0.000 2.261 16 V HA -0.120 4.013 4.120 0.021 0.000 0.246 16 V C -0.795 175.299 176.094 -0.000 0.000 1.047 16 V CA 1.516 63.815 62.300 -0.001 0.000 1.015 16 V CB -1.075 30.745 31.823 -0.004 0.000 0.642 16 V HN 0.474 nan 8.190 nan 0.000 0.446 17 P HA -0.176 nan 4.420 nan 0.000 0.216 17 P C 1.661 178.972 177.300 0.019 0.000 1.153 17 P CA 2.109 65.211 63.100 0.004 0.000 0.858 17 P CB -0.165 31.537 31.700 0.003 0.000 0.789 18 A N -0.703 122.127 122.820 0.016 0.000 1.933 18 A HA -0.231 4.102 4.320 0.021 0.000 0.218 18 A C 2.287 179.903 177.584 0.053 0.000 1.175 18 A CA 2.091 54.141 52.037 0.021 0.000 0.628 18 A CB -1.615 17.384 19.000 -0.002 0.000 0.814 18 A HN 0.142 nan 8.150 nan 0.000 0.444 19 N N -0.174 118.563 118.700 0.062 0.000 2.216 19 N HA -0.093 4.659 4.740 0.021 0.000 0.183 19 N C 1.491 177.155 175.510 0.257 0.000 1.017 19 N CA 1.438 54.573 53.050 0.142 0.000 0.861 19 N CB -0.265 38.294 38.487 0.119 0.000 0.986 19 N HN 0.156 nan 8.380 nan 0.000 0.428 20 V N -0.101 119.894 119.914 0.135 0.000 2.343 20 V HA -0.194 3.938 4.120 0.021 0.000 0.247 20 V C 2.218 178.388 176.094 0.127 0.000 1.051 20 V CA 1.679 64.045 62.300 0.110 0.000 1.036 20 V CB -0.755 31.070 31.823 0.004 0.000 0.654 20 V HN 0.301 nan 8.190 nan 0.000 0.451 21 S N -0.288 115.467 115.700 0.091 0.000 2.370 21 S HA -0.226 4.256 4.470 0.021 0.000 0.226 21 S C 1.764 176.396 174.600 0.054 0.000 1.033 21 S CA 2.059 60.296 58.200 0.061 0.000 1.011 21 S CB -0.485 62.743 63.200 0.046 0.000 0.852 21 S HN 0.630 nan 8.310 nan 0.000 0.457 22 F N 0.775 120.678 119.950 -0.079 0.000 2.075 22 F HA -0.105 4.430 4.527 0.013 0.000 0.297 22 F C 1.788 177.398 175.800 -0.317 0.000 1.113 22 F CA 1.324 59.190 58.000 -0.224 0.000 1.218 22 F CB -0.521 38.297 39.000 -0.302 0.000 0.984 22 F HN 0.208 nan 8.300 nan 0.000 0.472 23 W N -0.131 121.071 121.300 -0.163 0.000 2.363 23 W HA -0.111 4.587 4.660 0.064 0.000 0.296 23 W C 2.354 178.754 176.519 -0.198 0.000 1.212 23 W CA 1.664 58.799 57.345 -0.351 0.000 1.260 23 W CB -0.782 28.472 29.460 -0.344 0.000 1.131 23 W HN -0.156 nan 8.180 nan 0.000 0.530 24 V N -0.216 119.755 119.914 0.094 0.000 2.300 24 V HA -0.201 3.932 4.120 0.021 0.000 0.241 24 V C 1.737 177.838 176.094 0.013 0.000 1.034 24 V CA 1.959 64.325 62.300 0.110 0.000 1.021 24 V CB -0.775 31.103 31.823 0.091 0.000 0.662 24 V HN -0.048 nan 8.190 nan 0.000 0.458 25 D N -0.160 120.211 120.400 -0.048 0.000 2.183 25 D HA -0.081 4.572 4.640 0.021 0.000 0.203 25 D C 2.107 178.315 176.300 -0.153 0.000 0.969 25 D CA 1.618 55.575 54.000 -0.072 0.000 0.842 25 D CB -0.000 40.769 40.800 -0.051 0.000 0.957 25 D HN 0.413 nan 8.370 nan 0.000 0.484 26 T N 0.026 114.383 114.554 -0.329 0.000 3.046 26 T HA 0.183 4.545 4.350 0.021 0.000 0.242 26 T C 1.906 176.251 174.700 -0.592 0.000 1.018 26 T CA 0.016 61.826 62.100 -0.483 0.000 1.131 26 T CB 0.426 68.855 68.868 -0.731 0.000 0.904 26 T HN 0.039 nan 8.240 nan 0.000 0.459 27 L N 0.733 121.513 121.223 -0.737 0.000 2.592 27 L HA 0.318 4.671 4.340 0.021 0.000 0.227 27 L C 1.699 178.692 176.870 0.204 0.000 1.127 27 L CA 0.267 54.720 54.840 -0.644 0.000 0.884 27 L CB -0.330 41.088 42.059 -1.069 0.000 1.065 27 L HN 0.518 nan 8.230 nan 0.000 0.457 28 G N 0.251 109.141 108.800 0.150 0.000 2.147 28 G HA2 -0.295 3.677 3.960 0.021 0.000 0.244 28 G HA3 -0.295 3.677 3.960 0.021 0.000 0.244 28 G C 0.004 175.061 174.900 0.261 0.000 1.005 28 G CA -0.206 45.021 45.100 0.211 0.000 0.713 28 G HN 0.134 nan 8.290 nan 0.000 0.515 29 F N 0.951 120.976 119.950 0.126 0.000 2.368 29 F HA 0.571 5.106 4.527 0.014 0.000 0.315 29 F C 1.082 176.936 175.800 0.089 0.000 1.145 29 F CA -0.687 57.405 58.000 0.152 0.000 1.095 29 F CB 0.763 39.896 39.000 0.222 0.000 1.286 29 F HN 0.318 nan 8.300 nan 0.000 0.530 30 E N 0.100 120.442 120.200 0.236 0.000 2.202 30 E HA 0.370 4.732 4.350 0.021 0.000 0.272 30 E C -1.270 175.406 176.600 0.126 0.000 0.951 30 E CA -1.218 55.265 56.400 0.138 0.000 0.813 30 E CB 1.652 31.402 29.700 0.084 0.000 1.151 30 E HN 0.318 nan 8.360 nan 0.000 0.398 31 K N 1.734 122.179 120.400 0.074 0.000 2.349 31 K HA 0.009 4.342 4.320 0.021 0.000 0.288 31 K C -0.236 176.379 176.600 0.025 0.000 1.058 31 K CA -0.057 56.242 56.287 0.020 0.000 0.953 31 K CB 0.585 33.087 32.500 0.005 0.000 0.997 31 K HN 0.487 nan 8.250 nan 0.000 0.477 32 D N 3.139 123.535 120.400 -0.007 0.000 2.202 32 D HA 0.073 4.726 4.640 0.021 0.000 0.214 32 D C 0.007 176.424 176.300 0.195 0.000 0.967 32 D CA 1.032 55.097 54.000 0.109 0.000 0.871 32 D CB 0.269 41.190 40.800 0.202 0.000 1.020 32 D HN 0.467 nan 8.370 nan 0.000 0.474 33 F N -2.732 117.212 119.950 -0.010 0.000 2.877 33 F HA 0.613 5.145 4.527 0.009 0.000 0.319 33 F C -0.309 175.463 175.800 -0.047 0.000 1.174 33 F CA -0.497 57.491 58.000 -0.019 0.000 0.903 33 F CB 0.933 39.922 39.000 -0.018 0.000 1.357 33 F HN 0.088 nan 8.300 nan 0.000 0.472 34 G N 0.823 109.731 108.800 0.179 0.000 2.347 34 G HA2 0.450 4.422 3.960 0.021 0.000 0.477 34 G HA3 0.450 4.422 3.960 0.021 0.000 0.477 34 G C -2.410 172.525 174.900 0.059 0.000 1.349 34 G CA -0.230 44.894 45.100 0.040 0.000 1.000 34 G HN 1.570 nan 8.290 nan 0.000 0.605 35 D N -2.254 118.178 120.400 0.054 0.000 2.895 35 D HA 0.490 5.143 4.640 0.021 0.000 0.320 35 D C 1.382 177.702 176.300 0.034 0.000 1.249 35 D CA -0.222 53.807 54.000 0.050 0.000 0.997 35 D CB 0.238 41.083 40.800 0.075 0.000 1.430 35 D HN 0.724 nan 8.370 nan 0.000 0.558 36 R N -0.417 120.105 120.500 0.036 0.000 2.285 36 R HA -0.039 4.313 4.340 0.021 0.000 0.213 36 R C -0.205 176.124 176.300 0.047 0.000 1.068 36 R CA 1.338 57.455 56.100 0.029 0.000 1.004 36 R CB -0.257 30.056 30.300 0.022 0.000 0.873 36 R HN 0.279 nan 8.270 nan 0.000 0.467 37 D N -0.760 119.690 120.400 0.083 0.000 2.324 37 D HA 0.118 4.770 4.640 0.021 0.000 0.212 37 D C -0.748 175.691 176.300 0.230 0.000 0.984 37 D CA 0.781 54.852 54.000 0.119 0.000 0.885 37 D CB 0.380 41.242 40.800 0.104 0.000 0.996 37 D HN 0.131 nan 8.370 nan 0.000 0.505 38 F N 0.064 120.025 119.950 0.019 0.000 2.623 38 F HA 0.567 5.097 4.527 0.006 0.000 0.323 38 F C -1.588 174.206 175.800 -0.010 0.000 1.158 38 F CA -0.993 57.024 58.000 0.028 0.000 1.030 38 F CB 1.011 40.056 39.000 0.077 0.000 1.280 38 F HN -0.133 nan 8.300 nan 0.000 0.474 39 A N 2.942 125.392 122.820 -0.618 0.000 2.532 39 A HA 0.999 5.332 4.320 0.021 0.000 0.290 39 A C -0.974 175.831 177.584 -1.298 0.000 1.143 39 A CA -0.468 51.063 52.037 -0.843 0.000 0.728 39 A CB 1.653 20.382 19.000 -0.451 0.000 1.317 39 A HN 1.410 nan 8.150 nan 0.000 0.414 40 G N -0.810 107.080 108.800 -1.517 0.000 2.682 40 G HA2 0.716 4.688 3.960 0.021 0.000 0.300 40 G HA3 0.716 4.688 3.960 0.021 0.000 0.300 40 G C -0.856 173.772 174.900 -0.454 0.000 1.391 40 G CA 0.121 44.636 45.100 -0.975 0.000 0.990 40 G HN 1.876 nan 8.290 nan 0.000 0.501 41 V N -0.723 119.085 119.914 -0.177 0.000 3.074 41 V HA 1.007 5.139 4.120 0.021 0.000 0.314 41 V C -0.436 175.764 176.094 0.176 0.000 1.117 41 V CA -1.329 60.977 62.300 0.009 0.000 1.014 41 V CB 1.902 33.734 31.823 0.014 0.000 1.057 41 V HN 1.289 nan 8.190 nan 0.000 0.438 42 R N 1.384 122.068 120.500 0.305 0.000 2.710 42 R HA 0.835 5.188 4.340 0.021 0.000 0.270 42 R C -1.378 174.979 176.300 0.094 0.000 1.021 42 R CA -1.004 55.249 56.100 0.255 0.000 0.889 42 R CB 2.230 32.616 30.300 0.143 0.000 1.243 42 R HN 0.954 nan 8.270 nan 0.000 0.464 43 R N 1.303 121.741 120.500 -0.103 0.000 2.522 43 R HA 0.410 4.763 4.340 0.021 0.000 0.273 43 R C -0.099 176.111 176.300 -0.150 0.000 1.133 43 R CA 0.561 56.464 56.100 -0.330 0.000 0.969 43 R CB 1.598 31.271 30.300 -1.045 0.000 1.235 43 R HN 1.103 nan 8.270 nan 0.000 0.433 44 G N 3.158 111.904 108.800 -0.088 0.000 2.574 44 G HA2 -0.345 3.628 3.960 0.021 0.000 0.286 44 G HA3 -0.345 3.628 3.960 0.021 0.000 0.286 44 G C 0.020 174.920 174.900 0.001 0.000 1.212 44 G CA 0.482 45.562 45.100 -0.034 0.000 0.979 44 G HN 0.676 nan 8.290 nan 0.000 0.557 45 D N 0.814 121.225 120.400 0.019 0.000 2.340 45 D HA 0.244 4.897 4.640 0.021 0.000 0.220 45 D C 1.194 177.523 176.300 0.049 0.000 1.039 45 D CA 1.080 55.101 54.000 0.034 0.000 0.866 45 D CB -0.123 40.698 40.800 0.035 0.000 0.913 45 D HN 0.712 nan 8.370 nan 0.000 0.523 46 I N -2.808 117.797 120.570 0.060 0.000 2.797 46 I HA 0.537 4.720 4.170 0.021 0.000 0.307 46 I C -0.335 175.846 176.117 0.105 0.000 1.033 46 I CA -0.945 60.404 61.300 0.083 0.000 1.071 46 I CB 2.087 40.154 38.000 0.112 0.000 1.255 46 I HN -0.415 nan 8.210 nan 0.000 0.445 47 R N 3.968 124.517 120.500 0.081 0.000 2.795 47 R HA 0.817 5.170 4.340 0.021 0.000 0.275 47 R C -1.573 174.716 176.300 -0.017 0.000 0.981 47 R CA -1.019 55.127 56.100 0.077 0.000 0.917 47 R CB 2.368 32.713 30.300 0.075 0.000 1.202 47 R HN 0.601 nan 8.270 nan 0.000 0.469 48 L N 1.379 122.570 121.223 -0.053 0.000 2.431 48 L HA 0.495 4.848 4.340 0.021 0.000 0.266 48 L C -0.677 176.113 176.870 -0.133 0.000 0.978 48 L CA -0.721 53.999 54.840 -0.200 0.000 0.822 48 L CB 2.524 44.344 42.059 -0.397 0.000 1.310 48 L HN 0.570 nan 8.230 nan 0.000 0.409 49 H N 2.943 121.886 119.070 -0.211 0.000 2.533 49 H HA 0.633 5.224 4.556 0.059 0.000 0.343 49 H C -0.870 174.259 175.328 -0.333 0.000 1.160 49 H CA -0.869 54.988 56.048 -0.319 0.000 1.218 49 H CB 2.608 32.270 29.762 -0.166 0.000 1.566 49 H HN 0.333 nan 8.280 nan 0.000 0.522 50 I N 1.846 122.228 120.570 -0.313 0.000 2.439 50 I HA 0.156 4.338 4.170 0.021 0.000 0.285 50 I C -0.444 175.597 176.117 -0.126 0.000 1.021 50 I CA -0.328 60.851 61.300 -0.201 0.000 1.091 50 I CB 1.832 39.702 38.000 -0.217 0.000 1.242 50 I HN 0.379 nan 8.210 nan 0.000 0.439 51 S N 5.955 121.699 115.700 0.073 0.000 2.501 51 S HA 0.509 4.992 4.470 0.021 0.000 0.301 51 S C -0.340 174.340 174.600 0.133 0.000 1.096 51 S CA -0.701 57.646 58.200 0.244 0.000 1.063 51 S CB 1.593 65.012 63.200 0.364 0.000 1.042 51 S HN 0.647 nan 8.310 nan 0.000 0.494 52 R N 1.926 122.503 120.500 0.129 0.000 2.438 52 R HA 0.396 4.749 4.340 0.021 0.000 0.287 52 R C -0.364 175.968 176.300 0.054 0.000 1.077 52 R CA 0.112 56.252 56.100 0.068 0.000 1.034 52 R CB 0.693 31.026 30.300 0.054 0.000 0.993 52 R HN 0.625 nan 8.270 nan 0.000 0.459 53 T N 1.158 115.728 114.554 0.027 0.000 2.906 53 T HA 0.216 4.579 4.350 0.021 0.000 0.295 53 T C 0.164 174.828 174.700 -0.060 0.000 1.061 53 T CA -0.702 61.406 62.100 0.013 0.000 1.000 53 T CB 1.660 70.561 68.868 0.055 0.000 1.103 53 T HN 0.676 nan 8.240 nan 0.000 0.486 54 E N 1.112 121.201 120.200 -0.184 0.000 2.472 54 E HA 0.062 4.424 4.350 0.021 0.000 0.196 54 E C -0.174 176.161 176.600 -0.441 0.000 1.033 54 E CA 0.297 56.494 56.400 -0.338 0.000 0.886 54 E CB 0.202 29.621 29.700 -0.468 0.000 0.944 54 E HN 0.561 nan 8.360 nan 0.000 0.492 55 H N 0.719 119.795 119.070 0.010 0.000 2.551 55 H HA 0.137 4.704 4.556 0.018 0.000 0.321 55 H C 0.814 176.145 175.328 0.005 0.000 1.028 55 H CA -0.290 55.763 56.048 0.007 0.000 1.215 55 H CB 1.965 31.733 29.762 0.009 0.000 1.414 55 H HN -0.034 nan 8.280 nan 0.000 0.480 56 Q N 3.229 123.085 119.800 0.092 0.000 2.170 56 Q HA -0.094 4.259 4.340 0.021 0.000 0.203 56 Q C 1.835 177.867 176.000 0.053 0.000 0.976 56 Q CA 1.200 57.032 55.803 0.049 0.000 0.858 56 Q CB -0.193 28.558 28.738 0.022 0.000 0.907 56 Q HN 0.796 nan 8.270 nan 0.000 0.433 57 I N -0.885 119.726 120.570 0.070 0.000 2.454 57 I HA -0.230 3.953 4.170 0.021 0.000 0.254 57 I C 1.447 177.591 176.117 0.046 0.000 1.156 57 I CA 0.696 62.023 61.300 0.044 0.000 1.433 57 I CB 0.113 38.130 38.000 0.029 0.000 1.082 57 I HN 0.097 nan 8.210 nan 0.000 0.432 58 V N 0.957 120.915 119.914 0.072 0.000 2.323 58 V HA -0.224 3.909 4.120 0.021 0.000 0.244 58 V C 2.679 178.805 176.094 0.054 0.000 1.041 58 V CA 1.763 64.103 62.300 0.066 0.000 1.025 58 V CB -1.044 30.838 31.823 0.099 0.000 0.656 58 V HN 0.555 nan 8.190 nan 0.000 0.451 59 A N -0.276 122.574 122.820 0.049 0.000 1.902 59 A HA -0.245 4.087 4.320 0.021 0.000 0.217 59 A C 1.949 179.546 177.584 0.022 0.000 1.181 59 A CA 1.933 53.989 52.037 0.032 0.000 0.623 59 A CB -0.593 18.419 19.000 0.020 0.000 0.818 59 A HN 0.526 nan 8.150 nan 0.000 0.443 60 D N -0.457 119.953 120.400 0.017 0.000 2.350 60 D HA -0.057 4.596 4.640 0.021 0.000 0.216 60 D C 0.424 176.738 176.300 0.024 0.000 0.968 60 D CA 0.906 54.910 54.000 0.007 0.000 0.894 60 D CB -0.271 40.529 40.800 -0.001 0.000 0.909 60 D HN 0.563 nan 8.370 nan 0.000 0.520 61 N N -1.061 117.660 118.700 0.036 0.000 2.235 61 N HA 0.061 4.813 4.740 0.021 0.000 0.231 61 N C -0.785 174.761 175.510 0.061 0.000 1.177 61 N CA -0.003 53.077 53.050 0.049 0.000 0.874 61 N CB 1.167 39.680 38.487 0.043 0.000 1.097 61 N HN -0.183 nan 8.380 nan 0.000 0.518 62 T N 0.226 114.814 114.554 0.057 0.000 2.829 62 T HA 0.615 4.978 4.350 0.021 0.000 0.282 62 T C -0.068 174.674 174.700 0.070 0.000 0.990 62 T CA -0.530 61.608 62.100 0.063 0.000 1.028 62 T CB 1.361 70.259 68.868 0.050 0.000 0.951 62 T HN 0.174 nan 8.240 nan 0.000 0.460 63 S N 0.881 116.637 115.700 0.093 0.000 2.638 63 S HA 0.947 5.429 4.470 0.021 0.000 0.274 63 S C -1.280 173.390 174.600 0.117 0.000 1.157 63 S CA -0.941 57.318 58.200 0.099 0.000 0.826 63 S CB 1.885 65.186 63.200 0.169 0.000 1.139 63 S HN 1.113 nan 8.310 nan 0.000 0.474 64 A N 0.143 123.010 122.820 0.077 0.000 2.612 64 A HA 0.708 5.041 4.320 0.021 0.000 0.293 64 A C -2.132 175.476 177.584 0.041 0.000 1.075 64 A CA -0.703 51.402 52.037 0.112 0.000 0.680 64 A CB 0.963 19.954 19.000 -0.015 0.000 1.279 64 A HN 0.782 nan 8.150 nan 0.000 0.411 65 W N 1.127 122.390 121.300 -0.062 0.000 2.702 65 W HA 0.668 5.302 4.660 -0.043 0.000 0.331 65 W C -1.289 175.146 176.519 -0.141 0.000 1.049 65 W CA -0.373 56.914 57.345 -0.097 0.000 1.230 65 W CB 1.963 31.374 29.460 -0.082 0.000 1.408 65 W HN 0.524 nan 8.180 nan 0.000 0.492 66 I N 2.628 123.150 120.570 -0.079 0.000 2.533 66 I HA 0.158 4.340 4.170 0.021 0.000 0.290 66 I C -0.277 175.884 176.117 0.073 0.000 1.056 66 I CA -0.769 60.505 61.300 -0.043 0.000 1.057 66 I CB 2.387 40.278 38.000 -0.182 0.000 1.240 66 I HN 0.210 nan 8.210 nan 0.000 0.423 67 E N 5.820 126.096 120.200 0.126 0.000 2.174 67 E HA 0.502 4.865 4.350 0.021 0.000 0.282 67 E C -0.911 175.778 176.600 0.149 0.000 0.992 67 E CA -0.563 55.920 56.400 0.138 0.000 0.803 67 E CB 2.250 32.013 29.700 0.105 0.000 1.090 67 E HN 0.408 nan 8.360 nan 0.000 0.396 68 V N -0.387 119.624 119.914 0.163 0.000 3.074 68 V HA 0.379 4.511 4.120 0.021 0.000 0.314 68 V C 1.115 177.269 176.094 0.101 0.000 1.117 68 V CA -0.583 61.802 62.300 0.142 0.000 1.014 68 V CB 1.364 33.295 31.823 0.180 0.000 1.057 68 V HN 0.810 nan 8.190 nan 0.000 0.438 69 T N -2.447 112.148 114.554 0.068 0.000 2.857 69 T HA -0.014 4.348 4.350 0.021 0.000 0.266 69 T C 0.500 175.228 174.700 0.048 0.000 1.048 69 T CA 1.708 63.837 62.100 0.049 0.000 1.139 69 T CB -0.222 68.663 68.868 0.029 0.000 0.874 69 T HN 0.838 nan 8.240 nan 0.000 0.455 70 D N 1.384 121.811 120.400 0.046 0.000 2.330 70 D HA 0.350 5.002 4.640 0.021 0.000 0.249 70 D C -2.324 174.013 176.300 0.062 0.000 1.306 70 D CA -2.335 51.688 54.000 0.039 0.000 0.956 70 D CB 1.819 42.621 40.800 0.004 0.000 1.261 70 D HN -0.069 nan 8.370 nan 0.000 0.544 71 P HA -0.097 nan 4.420 nan 0.000 0.216 71 P C 0.987 178.382 177.300 0.158 0.000 1.150 71 P CA 0.867 64.126 63.100 0.265 0.000 0.843 71 P CB 0.520 32.416 31.700 0.326 0.000 0.787 72 D N -0.605 119.819 120.400 0.039 0.000 2.117 72 D HA -0.129 4.523 4.640 0.021 0.000 0.197 72 D C 1.966 178.216 176.300 -0.083 0.000 0.987 72 D CA 1.578 55.543 54.000 -0.058 0.000 0.829 72 D CB -0.306 40.462 40.800 -0.054 0.000 0.961 72 D HN 0.080 nan 8.370 nan 0.000 0.460 73 A N 1.106 123.882 122.820 -0.073 0.000 1.902 73 A HA -0.160 4.172 4.320 0.021 0.000 0.217 73 A C 2.171 179.633 177.584 -0.203 0.000 1.181 73 A CA 0.923 52.894 52.037 -0.110 0.000 0.623 73 A CB -0.633 18.316 19.000 -0.085 0.000 0.818 73 A HN 0.193 nan 8.150 nan 0.000 0.443 74 L N -0.841 120.237 121.223 -0.242 0.000 2.056 74 L HA -0.160 4.192 4.340 0.021 0.000 0.207 74 L C 2.401 178.867 176.870 -0.672 0.000 1.078 74 L CA 2.473 57.002 54.840 -0.518 0.000 0.749 74 L CB -0.795 40.984 42.059 -0.468 0.000 0.901 74 L HN 0.636 nan 8.230 nan 0.000 0.433 75 H N -0.160 118.522 119.070 -0.647 0.000 2.352 75 H HA -0.182 4.385 4.556 0.019 0.000 0.299 75 H C 1.948 177.024 175.328 -0.420 0.000 1.097 75 H CA 2.179 57.743 56.048 -0.806 0.000 1.311 75 H CB 0.299 29.493 29.762 -0.946 0.000 1.377 75 H HN 0.510 nan 8.280 nan 0.000 0.504 76 E N 0.302 120.390 120.200 -0.185 0.000 2.077 76 E HA -0.177 4.186 4.350 0.021 0.000 0.193 76 E C 2.295 178.797 176.600 -0.163 0.000 0.989 76 E CA 1.093 57.416 56.400 -0.127 0.000 0.800 76 E CB -0.066 29.582 29.700 -0.087 0.000 0.746 76 E HN 0.599 nan 8.360 nan 0.000 0.452 77 E N -0.091 119.965 120.200 -0.240 0.000 2.110 77 E HA -0.197 4.166 4.350 0.021 0.000 0.193 77 E C 1.131 177.713 176.600 -0.030 0.000 0.988 77 E CA 1.040 57.327 56.400 -0.189 0.000 0.804 77 E CB 0.035 29.545 29.700 -0.317 0.000 0.745 77 E HN 0.345 nan 8.360 nan 0.000 0.458 78 W N -0.252 120.917 121.300 -0.218 0.000 3.077 78 W HA 0.371 5.038 4.660 0.011 0.000 0.266 78 W C 2.084 178.443 176.519 -0.267 0.000 1.300 78 W CA 0.161 57.361 57.345 -0.242 0.000 1.586 78 W CB -0.553 28.746 29.460 -0.267 0.000 1.103 78 W HN 0.151 nan 8.180 nan 0.000 0.652 79 A N 1.503 124.255 122.820 -0.114 0.000 2.076 79 A HA -0.206 4.126 4.320 0.021 0.000 0.220 79 A C 2.120 179.664 177.584 -0.067 0.000 1.160 79 A CA 1.666 53.609 52.037 -0.157 0.000 0.653 79 A CB -0.547 18.359 19.000 -0.157 0.000 0.801 79 A HN 0.401 nan 8.150 nan 0.000 0.455 80 R N -1.559 118.920 120.500 -0.035 0.000 2.254 80 R HA 0.378 4.731 4.340 0.021 0.000 0.195 80 R C 1.620 177.904 176.300 -0.026 0.000 0.957 80 R CA 0.966 57.051 56.100 -0.025 0.000 1.024 80 R CB -0.161 30.128 30.300 -0.018 0.000 0.952 80 R HN 0.322 nan 8.270 nan 0.000 0.484 81 A N 1.217 124.018 122.820 -0.032 0.000 2.167 81 A HA 0.307 4.639 4.320 0.021 0.000 0.208 81 A C 0.569 178.113 177.584 -0.066 0.000 1.198 81 A CA -0.050 51.951 52.037 -0.061 0.000 0.863 81 A CB 0.786 19.724 19.000 -0.104 0.000 0.904 81 A HN 0.039 nan 8.150 nan 0.000 0.484 82 V N 0.400 120.280 119.914 -0.057 0.000 2.581 82 V HA 0.459 4.592 4.120 0.021 0.000 0.303 82 V C 0.517 176.605 176.094 -0.010 0.000 1.041 82 V CA -0.750 61.533 62.300 -0.027 0.000 0.907 82 V CB 1.567 33.370 31.823 -0.032 0.000 0.994 82 V HN 0.287 nan 8.190 nan 0.000 0.442 83 S N 2.136 117.840 115.700 0.007 0.000 2.560 83 S HA 0.083 4.565 4.470 0.021 0.000 0.284 83 S C 1.188 175.813 174.600 0.042 0.000 1.327 83 S CA 0.311 58.520 58.200 0.014 0.000 1.055 83 S CB 0.719 63.922 63.200 0.006 0.000 0.868 83 S HN 1.100 nan 8.310 nan 0.000 0.506 84 T N 0.611 115.192 114.554 0.044 0.000 3.163 84 T HA 0.212 4.575 4.350 0.021 0.000 0.252 84 T C 0.002 174.763 174.700 0.102 0.000 1.056 84 T CA -0.340 61.806 62.100 0.076 0.000 0.947 84 T CB -0.104 68.800 68.868 0.059 0.000 1.016 84 T HN 0.461 nan 8.240 nan 0.000 0.554 85 D N 0.882 121.334 120.400 0.087 0.000 2.557 85 D HA 0.231 4.884 4.640 0.021 0.000 0.236 85 D C 0.444 176.812 176.300 0.113 0.000 1.154 85 D CA -0.943 53.108 54.000 0.085 0.000 0.985 85 D CB -0.175 40.648 40.800 0.039 0.000 1.010 85 D HN 0.206 nan 8.370 nan 0.000 0.516 86 Y N 2.285 122.597 120.300 0.020 0.000 2.165 86 Y HA -0.243 4.316 4.550 0.016 0.000 0.286 86 Y C 2.170 178.074 175.900 0.007 0.000 1.155 86 Y CA 1.950 60.060 58.100 0.017 0.000 1.164 86 Y CB -0.053 38.429 38.460 0.037 0.000 0.978 86 Y HN 0.407 nan 8.280 nan 0.000 0.513 87 A N -0.637 122.247 122.820 0.106 0.000 2.024 87 A HA -0.192 4.140 4.320 0.021 0.000 0.220 87 A C 1.064 178.625 177.584 -0.038 0.000 1.164 87 A CA 1.404 53.458 52.037 0.028 0.000 0.643 87 A CB -0.706 18.327 19.000 0.054 0.000 0.806 87 A HN 0.398 nan 8.150 nan 0.000 0.451 88 D N 0.020 120.399 120.400 -0.036 0.000 2.455 88 D HA 0.119 4.772 4.640 0.021 0.000 0.234 88 D C 0.826 177.062 176.300 -0.106 0.000 1.224 88 D CA 0.319 54.287 54.000 -0.054 0.000 0.999 88 D CB 0.086 40.867 40.800 -0.032 0.000 1.072 88 D HN 0.117 nan 8.370 nan 0.000 0.514 89 T N 0.781 115.263 114.554 -0.120 0.000 3.163 89 T HA -0.114 4.249 4.350 0.021 0.000 0.260 89 T C 1.846 176.472 174.700 -0.123 0.000 1.156 89 T CA 1.165 63.172 62.100 -0.155 0.000 1.072 89 T CB -0.114 68.674 68.868 -0.134 0.000 0.937 89 T HN 0.433 nan 8.240 nan 0.000 0.528 90 S N -0.657 114.985 115.700 -0.096 0.000 2.469 90 S HA 0.244 4.727 4.470 0.021 0.000 0.238 90 S C 1.127 175.669 174.600 -0.098 0.000 0.998 90 S CA 0.660 58.812 58.200 -0.081 0.000 0.957 90 S CB -0.084 63.080 63.200 -0.060 0.000 0.764 90 S HN 0.645 nan 8.310 nan 0.000 0.514 91 G N 0.609 109.334 108.800 -0.125 0.000 2.494 91 G HA2 0.508 4.480 3.960 0.021 0.000 0.308 91 G HA3 0.508 4.480 3.960 0.021 0.000 0.308 91 G C -3.444 171.337 174.900 -0.199 0.000 1.263 91 G CA -0.871 44.137 45.100 -0.153 0.000 0.840 91 G HN 0.122 nan 8.290 nan 0.000 0.479 92 P HA 0.491 nan 4.420 nan 0.000 0.269 92 P C -0.397 176.823 177.300 -0.133 0.000 1.209 92 P CA 0.384 63.299 63.100 -0.308 0.000 0.776 92 P CB 1.589 32.961 31.700 -0.547 0.000 0.876 93 A N 2.736 125.521 122.820 -0.058 0.000 2.599 93 A HA 0.770 5.102 4.320 0.021 0.000 0.290 93 A C -1.344 176.395 177.584 0.258 0.000 1.101 93 A CA -0.736 51.351 52.037 0.084 0.000 0.674 93 A CB 1.741 20.780 19.000 0.065 0.000 1.277 93 A HN 0.588 nan 8.150 nan 0.000 0.419 94 M N 1.288 121.056 119.600 0.281 0.000 2.457 94 M HA 0.589 5.081 4.480 0.021 0.000 0.300 94 M C 0.000 176.435 176.300 0.225 0.000 1.141 94 M CA -0.246 55.225 55.300 0.285 0.000 0.901 94 M CB 2.237 34.940 32.600 0.172 0.000 1.687 94 M HN 1.078 nan 8.290 nan 0.000 0.449 95 T N 1.189 115.813 114.554 0.117 0.000 2.881 95 T HA 0.745 5.108 4.350 0.021 0.000 0.278 95 T C -2.730 172.072 174.700 0.170 0.000 0.982 95 T CA -1.466 60.627 62.100 -0.012 0.000 0.989 95 T CB 0.753 69.472 68.868 -0.249 0.000 1.058 95 T HN 0.405 nan 8.240 nan 0.000 0.529 96 P HA 0.342 nan 4.420 nan 0.000 0.274 96 P C -0.647 176.593 177.300 -0.101 0.000 1.256 96 P CA -0.713 62.371 63.100 -0.027 0.000 0.795 96 P CB 0.299 31.980 31.700 -0.031 0.000 1.038 97 V N 0.812 120.521 119.914 -0.342 0.000 2.530 97 V HA 0.532 4.665 4.120 0.021 0.000 0.282 97 V C 1.012 177.076 176.094 -0.050 0.000 1.048 97 V CA 0.510 62.712 62.300 -0.164 0.000 0.997 97 V CB 0.371 32.019 31.823 -0.293 0.000 0.987 97 V HN 0.789 nan 8.190 nan 0.000 0.477 98 G N 3.345 112.168 108.800 0.038 0.000 2.569 98 G HA2 0.624 4.597 3.960 0.021 0.000 0.300 98 G HA3 0.624 4.597 3.960 0.021 0.000 0.300 98 G C -1.066 173.865 174.900 0.052 0.000 1.269 98 G CA -0.553 44.568 45.100 0.034 0.000 0.959 98 G HN 0.536 nan 8.290 nan 0.000 0.478 99 E N 0.057 120.280 120.200 0.039 0.000 2.216 99 E HA 0.493 4.855 4.350 0.021 0.000 0.279 99 E C -0.135 176.494 176.600 0.049 0.000 0.997 99 E CA -0.252 56.173 56.400 0.042 0.000 0.817 99 E CB 1.891 31.607 29.700 0.027 0.000 1.096 99 E HN 0.543 nan 8.360 nan 0.000 0.393 100 S N 1.399 117.132 115.700 0.055 0.000 2.667 100 S HA 0.490 4.973 4.470 0.021 0.000 0.292 100 S C -2.066 172.558 174.600 0.040 0.000 1.126 100 S CA -1.210 57.022 58.200 0.053 0.000 0.881 100 S CB 1.904 65.148 63.200 0.074 0.000 1.132 100 S HN 0.179 nan 8.310 nan 0.000 0.492 101 P HA 0.048 nan 4.420 nan 0.000 0.222 101 P C 0.944 178.256 177.300 0.020 0.000 1.147 101 P CA 1.344 64.456 63.100 0.020 0.000 0.790 101 P CB -0.279 31.428 31.700 0.011 0.000 0.780 102 A N -0.835 122.002 122.820 0.028 0.000 2.337 102 A HA 0.546 4.879 4.320 0.021 0.000 0.227 102 A C 1.017 178.630 177.584 0.047 0.000 1.259 102 A CA 0.507 52.561 52.037 0.029 0.000 0.870 102 A CB -0.673 18.340 19.000 0.022 0.000 0.927 102 A HN 0.400 nan 8.150 nan 0.000 0.497 103 G N -0.775 108.056 108.800 0.051 0.000 2.434 103 G HA2 -0.031 3.942 3.960 0.021 0.000 0.671 103 G HA3 -0.031 3.942 3.960 0.021 0.000 0.671 103 G C -0.586 174.360 174.900 0.077 0.000 1.280 103 G CA -0.896 44.239 45.100 0.059 0.000 0.975 103 G HN 0.482 nan 8.290 nan 0.000 0.510 104 R N 0.806 121.355 120.500 0.081 0.000 2.539 104 R HA 0.562 4.914 4.340 0.021 0.000 0.275 104 R C 0.532 176.921 176.300 0.149 0.000 1.077 104 R CA 0.539 56.697 56.100 0.097 0.000 1.097 104 R CB 0.705 31.050 30.300 0.076 0.000 1.018 104 R HN 0.841 nan 8.270 nan 0.000 0.483 105 E N 1.463 121.771 120.200 0.181 0.000 2.429 105 E HA 0.499 4.861 4.350 0.021 0.000 0.280 105 E C -1.324 175.470 176.600 0.323 0.000 1.068 105 E CA -0.964 55.578 56.400 0.237 0.000 0.837 105 E CB 1.228 31.044 29.700 0.192 0.000 1.357 105 E HN 0.403 nan 8.360 nan 0.000 0.455 106 F N -1.084 118.963 119.950 0.161 0.000 2.741 106 F HA 0.923 5.471 4.527 0.036 0.000 0.313 106 F C -1.839 174.057 175.800 0.160 0.000 1.153 106 F CA -0.836 57.241 58.000 0.128 0.000 0.931 106 F CB 1.152 40.251 39.000 0.166 0.000 1.335 106 F HN 0.786 nan 8.300 nan 0.000 0.460 107 A N 0.995 123.892 122.820 0.129 0.000 2.469 107 A HA 0.877 5.210 4.320 0.021 0.000 0.299 107 A C -1.939 175.755 177.584 0.183 0.000 1.098 107 A CA -0.937 51.031 52.037 -0.116 0.000 0.737 107 A CB 1.849 20.559 19.000 -0.483 0.000 1.312 107 A HN 1.007 nan 8.150 nan 0.000 0.414 108 V N 1.168 121.208 119.914 0.210 0.000 2.656 108 V HA 0.580 4.712 4.120 0.021 0.000 0.307 108 V C -0.037 176.183 176.094 0.209 0.000 1.051 108 V CA -0.650 61.832 62.300 0.303 0.000 0.893 108 V CB 1.797 33.821 31.823 0.335 0.000 0.999 108 V HN 0.921 nan 8.190 nan 0.000 0.426 109 R N 2.987 123.601 120.500 0.190 0.000 2.265 109 R HA 0.447 4.800 4.340 0.021 0.000 0.328 109 R C -0.643 175.547 176.300 -0.183 0.000 0.969 109 R CA -0.552 55.556 56.100 0.013 0.000 0.832 109 R CB 1.006 31.233 30.300 -0.122 0.000 1.139 109 R HN 0.950 nan 8.270 nan 0.000 0.457 110 D N 4.664 124.930 120.400 -0.222 0.000 2.411 110 D HA 0.175 4.827 4.640 0.021 0.000 0.251 110 D C -1.785 174.176 176.300 -0.566 0.000 1.201 110 D CA -1.996 51.625 54.000 -0.631 0.000 0.996 110 D CB 0.415 41.041 40.800 -0.290 0.000 1.101 110 D HN 0.203 nan 8.370 nan 0.000 0.504 111 P HA -0.077 nan 4.420 nan 0.000 0.219 111 P C 0.971 178.139 177.300 -0.221 0.000 1.146 111 P CA 2.133 64.983 63.100 -0.417 0.000 0.808 111 P CB -0.069 31.406 31.700 -0.375 0.000 0.779 112 A N -1.356 121.369 122.820 -0.158 0.000 2.119 112 A HA 0.376 4.709 4.320 0.021 0.000 0.216 112 A C 1.833 179.378 177.584 -0.065 0.000 1.152 112 A CA 1.300 53.292 52.037 -0.075 0.000 0.708 112 A CB -1.007 17.981 19.000 -0.020 0.000 0.805 112 A HN 0.275 nan 8.150 nan 0.000 0.460 113 G N -1.104 107.642 108.800 -0.089 0.000 2.211 113 G HA2 -0.205 3.767 3.960 0.021 0.000 0.201 113 G HA3 -0.205 3.767 3.960 0.021 0.000 0.201 113 G C -0.058 174.822 174.900 -0.033 0.000 0.997 113 G CA -0.037 45.019 45.100 -0.072 0.000 0.652 113 G HN 0.559 nan 8.290 nan 0.000 0.500 114 N N -0.116 118.585 118.700 0.001 0.000 2.479 114 N HA 0.428 5.181 4.740 0.021 0.000 0.257 114 N C -0.032 175.501 175.510 0.039 0.000 1.232 114 N CA 0.691 53.763 53.050 0.037 0.000 0.920 114 N CB 1.274 39.804 38.487 0.072 0.000 1.105 114 N HN 0.398 nan 8.380 nan 0.000 0.444 115 C N 3.009 122.322 119.300 0.023 0.000 2.281 115 C HA 0.553 5.026 4.460 0.021 0.000 0.323 115 C C -0.687 174.218 174.990 -0.141 0.000 1.270 115 C CA -0.444 58.552 59.018 -0.036 0.000 1.559 115 C CB -1.010 26.715 27.740 -0.025 0.000 2.239 115 C HN 0.437 nan 8.230 nan 0.000 0.488 116 V N 7.720 127.545 119.914 -0.149 0.000 2.417 116 V HA 0.472 4.605 4.120 0.021 0.000 0.291 116 V C -0.063 175.690 176.094 -0.568 0.000 1.024 116 V CA -0.446 61.696 62.300 -0.262 0.000 0.861 116 V CB 1.213 33.042 31.823 0.010 0.000 0.985 116 V HN 0.807 nan 8.190 nan 0.000 0.436 117 H N 4.281 122.861 119.070 -0.815 0.000 2.467 117 H HA 0.482 5.043 4.556 0.008 0.000 0.331 117 H C -1.337 173.446 175.328 -0.909 0.000 1.120 117 H CA -0.262 55.258 56.048 -0.879 0.000 1.270 117 H CB 1.655 30.539 29.762 -1.464 0.000 1.466 117 H HN 0.472 nan 8.280 nan 0.000 0.504 118 F N 1.460 121.170 119.950 -0.401 0.000 2.427 118 F HA 0.218 4.778 4.527 0.054 0.000 0.348 118 F C 0.566 176.291 175.800 -0.126 0.000 1.125 118 F CA -0.659 57.161 58.000 -0.300 0.000 0.989 118 F CB 1.837 40.462 39.000 -0.625 0.000 1.165 118 F HN 0.399 nan 8.300 nan 0.000 0.442 119 T N -0.091 114.560 114.554 0.163 0.000 2.924 119 T HA 0.841 5.204 4.350 0.021 0.000 0.291 119 T C -0.268 174.533 174.700 0.169 0.000 1.045 119 T CA -1.112 61.102 62.100 0.190 0.000 1.015 119 T CB 1.798 70.811 68.868 0.242 0.000 1.103 119 T HN 0.718 nan 8.240 nan 0.000 0.496 120 A N 0.924 123.829 122.820 0.143 0.000 2.488 120 A HA 0.658 4.990 4.320 0.021 0.000 0.249 120 A C 0.739 178.378 177.584 0.092 0.000 1.083 120 A CA 0.092 52.195 52.037 0.110 0.000 0.768 120 A CB -0.618 18.435 19.000 0.088 0.000 1.017 120 A HN 1.385 nan 8.150 nan 0.000 0.496 121 G N 1.296 110.145 108.800 0.081 0.000 2.658 121 G HA2 0.608 4.580 3.960 0.021 0.000 0.292 121 G HA3 0.608 4.580 3.960 0.021 0.000 0.292 121 G C -0.863 174.066 174.900 0.048 0.000 1.320 121 G CA -0.472 44.666 45.100 0.064 0.000 0.933 121 G HN 0.724 nan 8.290 nan 0.000 0.476 122 E N 0.000 120.223 120.200 0.038 0.000 2.725 122 E HA 0.000 4.362 4.350 0.021 0.000 0.291 122 E CA 0.000 56.417 56.400 0.029 0.000 0.976 122 E CB 0.000 29.713 29.700 0.022 0.000 0.812 122 E HN 0.000 nan 8.360 nan 0.000 0.440