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 3h1f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLLVVDDSS TMRRIIKNTL SRLGYEDVLE AEHGVEAWEK LDANADTKVL DATA SEQUENCE ITAWNMPEMN GLDLVKKVRS DSRFKEIPII MITTEGGKAE VITALKAGVN DATA SEQUENCE NYIVKPFTPQ VLKEKLEVVL GTN 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 0.000 176.370 176.300 0.117 0.000 1.140 1 M CA 0.000 55.372 55.300 0.120 0.000 0.988 1 M CB 0.000 32.736 32.600 0.226 0.000 1.302 2 K N 2.460 122.898 120.400 0.064 0.000 2.262 2 K HA 0.733 5.059 4.320 0.010 0.000 0.282 2 K C -0.411 176.191 176.600 0.004 0.000 1.066 2 K CA -0.185 56.122 56.287 0.033 0.000 0.901 2 K CB 1.491 34.002 32.500 0.017 0.000 1.089 2 K HN 0.503 nan 8.250 nan 0.000 0.476 3 L N 4.146 125.363 121.223 -0.010 0.000 2.325 3 L HA 0.524 4.870 4.340 0.010 0.000 0.278 3 L C -0.711 176.122 176.870 -0.062 0.000 1.023 3 L CA -1.352 53.453 54.840 -0.057 0.000 0.811 3 L CB 1.202 43.206 42.059 -0.092 0.000 1.249 3 L HN 0.444 nan 8.230 nan 0.000 0.431 4 L N 3.213 124.386 121.223 -0.084 0.000 2.356 4 L HA 0.628 4.974 4.340 0.010 0.000 0.277 4 L C -0.988 175.834 176.870 -0.081 0.000 0.996 4 L CA -0.274 54.517 54.840 -0.083 0.000 0.822 4 L CB 1.946 43.941 42.059 -0.106 0.000 1.256 4 L HN 0.260 nan 8.230 nan 0.000 0.413 5 V N 5.763 125.637 119.914 -0.067 0.000 2.409 5 V HA 0.574 4.700 4.120 0.010 0.000 0.291 5 V C -0.564 175.499 176.094 -0.052 0.000 1.020 5 V CA -0.580 61.684 62.300 -0.060 0.000 0.848 5 V CB 1.783 33.576 31.823 -0.051 0.000 0.990 5 V HN 0.567 nan 8.190 nan 0.000 0.430 6 V N 4.106 123.991 119.914 -0.048 0.000 2.407 6 V HA 0.664 4.790 4.120 0.010 0.000 0.291 6 V C -0.713 175.358 176.094 -0.040 0.000 1.018 6 V CA -0.334 61.939 62.300 -0.045 0.000 0.842 6 V CB 1.630 33.433 31.823 -0.034 0.000 0.996 6 V HN 0.924 nan 8.190 nan 0.000 0.426 7 D N 2.965 123.329 120.400 -0.059 0.000 2.878 7 D HA 0.149 4.795 4.640 0.010 0.000 0.211 7 D C -0.260 175.976 176.300 -0.107 0.000 1.271 7 D CA -0.307 53.661 54.000 -0.053 0.000 0.845 7 D CB 2.536 43.323 40.800 -0.021 0.000 1.679 7 D HN 0.664 nan 8.370 nan 0.000 0.536 8 D N 0.807 121.132 120.400 -0.124 0.000 2.349 8 D HA -0.012 4.634 4.640 0.010 0.000 0.224 8 D C 0.306 176.552 176.300 -0.090 0.000 1.029 8 D CA -0.017 53.869 54.000 -0.189 0.000 0.879 8 D CB 0.141 40.815 40.800 -0.211 0.000 0.906 8 D HN 0.069 nan 8.370 nan 0.000 0.528 9 S N -0.080 115.586 115.700 -0.057 0.000 2.420 9 S HA 0.331 4.807 4.470 0.010 0.000 0.313 9 S C 1.284 175.865 174.600 -0.032 0.000 1.079 9 S CA -0.185 57.993 58.200 -0.036 0.000 1.104 9 S CB 1.037 64.219 63.200 -0.030 0.000 0.969 9 S HN 0.203 nan 8.310 nan 0.000 0.471 10 S N 3.598 119.282 115.700 -0.028 0.000 2.402 10 S HA -0.142 4.334 4.470 0.010 0.000 0.229 10 S C 1.947 176.541 174.600 -0.011 0.000 1.021 10 S CA 1.506 59.693 58.200 -0.021 0.000 0.974 10 S CB -1.319 61.871 63.200 -0.017 0.000 0.800 10 S HN 0.932 nan 8.310 nan 0.000 0.484 11 T N -0.620 113.928 114.554 -0.010 0.000 2.904 11 T HA 0.000 4.356 4.350 0.010 0.000 0.267 11 T C 1.729 176.434 174.700 0.008 0.000 1.059 11 T CA 1.236 63.334 62.100 -0.002 0.000 1.137 11 T CB -0.546 68.317 68.868 -0.008 0.000 0.879 11 T HN 0.317 nan 8.240 nan 0.000 0.467 12 M N 1.667 121.269 119.600 0.003 0.000 2.086 12 M HA 0.117 4.603 4.480 0.010 0.000 0.261 12 M C 2.362 178.688 176.300 0.043 0.000 1.067 12 M CA 1.373 56.691 55.300 0.030 0.000 1.116 12 M CB -0.613 31.995 32.600 0.014 0.000 1.348 12 M HN 0.113 nan 8.290 nan 0.000 0.407 13 R N -0.567 119.941 120.500 0.013 0.000 2.103 13 R HA -0.220 4.126 4.340 0.010 0.000 0.242 13 R C 2.477 178.784 176.300 0.011 0.000 1.142 13 R CA 2.049 58.151 56.100 0.004 0.000 0.960 13 R CB -0.666 29.625 30.300 -0.015 0.000 0.858 13 R HN 0.519 nan 8.270 nan 0.000 0.439 14 R N 1.047 121.556 120.500 0.014 0.000 2.073 14 R HA -0.123 4.223 4.340 0.010 0.000 0.234 14 R C 2.265 178.583 176.300 0.030 0.000 1.134 14 R CA 1.580 57.690 56.100 0.017 0.000 0.952 14 R CB -0.357 29.951 30.300 0.014 0.000 0.850 14 R HN 0.298 nan 8.270 nan 0.000 0.433 15 I N 0.447 121.047 120.570 0.051 0.000 2.252 15 I HA -0.216 3.960 4.170 0.010 0.000 0.245 15 I C 1.926 178.078 176.117 0.058 0.000 1.102 15 I CA 1.366 62.711 61.300 0.075 0.000 1.385 15 I CB -0.004 38.081 38.000 0.143 0.000 1.064 15 I HN 0.290 nan 8.210 nan 0.000 0.414 16 I N 1.082 121.684 120.570 0.054 0.000 2.252 16 I HA -0.316 3.860 4.170 0.010 0.000 0.245 16 I C 2.580 178.691 176.117 -0.010 0.000 1.102 16 I CA 1.392 62.696 61.300 0.006 0.000 1.385 16 I CB -0.442 37.558 38.000 0.001 0.000 1.064 16 I HN 0.216 nan 8.210 nan 0.000 0.414 17 K N 1.207 121.608 120.400 0.001 0.000 2.026 17 K HA -0.253 4.073 4.320 0.010 0.000 0.208 17 K C 2.092 178.700 176.600 0.013 0.000 1.048 17 K CA 1.778 58.066 56.287 0.002 0.000 0.929 17 K CB -0.255 32.246 32.500 0.003 0.000 0.713 17 K HN 0.272 nan 8.250 nan 0.000 0.439 18 N N -0.461 118.248 118.700 0.016 0.000 2.149 18 N HA -0.145 4.601 4.740 0.010 0.000 0.188 18 N C 1.259 176.781 175.510 0.020 0.000 1.019 18 N CA 1.785 54.847 53.050 0.019 0.000 0.857 18 N CB -0.013 38.487 38.487 0.021 0.000 0.997 18 N HN 0.229 nan 8.380 nan 0.000 0.426 19 T N 1.840 116.400 114.554 0.011 0.000 2.770 19 T HA 0.011 4.367 4.350 0.010 0.000 0.263 19 T C 2.098 176.810 174.700 0.019 0.000 1.039 19 T CA 0.588 62.689 62.100 0.001 0.000 1.142 19 T CB -0.154 68.692 68.868 -0.036 0.000 0.868 19 T HN 0.155 nan 8.240 nan 0.000 0.435 20 L N 1.028 122.258 121.223 0.012 0.000 1.990 20 L HA -0.188 4.158 4.340 0.010 0.000 0.213 20 L C 2.875 179.827 176.870 0.137 0.000 1.072 20 L CA 1.460 56.338 54.840 0.062 0.000 0.755 20 L CB -0.831 41.230 42.059 0.004 0.000 0.889 20 L HN 0.298 nan 8.230 nan 0.000 0.432 21 S N -0.123 115.625 115.700 0.079 0.000 2.365 21 S HA -0.241 4.235 4.470 0.010 0.000 0.225 21 S C 2.105 176.735 174.600 0.050 0.000 1.039 21 S CA 1.570 59.808 58.200 0.064 0.000 1.033 21 S CB -0.175 63.047 63.200 0.037 0.000 0.887 21 S HN 0.340 nan 8.310 nan 0.000 0.447 22 R N 0.111 120.636 120.500 0.042 0.000 2.189 22 R HA 0.114 4.460 4.340 0.010 0.000 0.223 22 R C 1.840 178.160 176.300 0.033 0.000 1.092 22 R CA 1.024 57.141 56.100 0.028 0.000 0.989 22 R CB -0.268 30.044 30.300 0.021 0.000 0.876 22 R HN 0.442 nan 8.270 nan 0.000 0.457 23 L N -0.421 120.846 121.223 0.073 0.000 2.591 23 L HA 0.185 4.531 4.340 0.010 0.000 0.228 23 L C 0.878 177.753 176.870 0.007 0.000 1.133 23 L CA 0.333 55.230 54.840 0.095 0.000 0.880 23 L CB 0.240 42.429 42.059 0.217 0.000 1.033 23 L HN 0.429 nan 8.230 nan 0.000 0.450 24 G N -0.575 108.214 108.800 -0.019 0.000 2.130 24 G HA2 -0.304 3.662 3.960 0.010 0.000 0.216 24 G HA3 -0.304 3.662 3.960 0.010 0.000 0.216 24 G C -0.253 174.515 174.900 -0.220 0.000 0.999 24 G CA -0.503 44.518 45.100 -0.131 0.000 0.686 24 G HN 0.325 nan 8.290 nan 0.000 0.515 25 Y N 0.393 120.684 120.300 -0.015 0.000 2.491 25 Y HA 0.530 5.073 4.550 -0.011 0.000 0.334 25 Y C 1.144 177.035 175.900 -0.015 0.000 0.969 25 Y CA -0.754 57.337 58.100 -0.016 0.000 1.241 25 Y CB 1.305 39.753 38.460 -0.020 0.000 1.105 25 Y HN 0.079 nan 8.280 nan 0.000 0.503 26 E N 0.693 120.962 120.200 0.115 0.000 2.372 26 E HA -0.038 4.318 4.350 0.010 0.000 0.201 26 E C -0.122 176.509 176.600 0.052 0.000 0.938 26 E CA 0.436 56.872 56.400 0.061 0.000 0.944 26 E CB 0.430 30.145 29.700 0.024 0.000 0.937 26 E HN 0.528 nan 8.360 nan 0.000 0.495 27 D N 1.312 121.751 120.400 0.066 0.000 2.563 27 D HA 0.111 4.757 4.640 0.010 0.000 0.222 27 D C -1.033 175.287 176.300 0.034 0.000 1.145 27 D CA -0.224 53.800 54.000 0.041 0.000 1.001 27 D CB 0.054 40.878 40.800 0.040 0.000 1.049 27 D HN -0.265 nan 8.370 nan 0.000 0.515 28 V N 4.386 124.311 119.914 0.019 0.000 2.357 28 V HA 0.286 4.411 4.120 0.010 0.000 0.284 28 V C 0.080 176.166 176.094 -0.014 0.000 1.018 28 V CA -0.886 61.413 62.300 -0.002 0.000 0.841 28 V CB 1.604 33.426 31.823 -0.003 0.000 0.991 28 V HN 0.335 nan 8.190 nan 0.000 0.437 29 L N 5.655 126.861 121.223 -0.027 0.000 2.325 29 L HA 0.572 4.918 4.340 0.010 0.000 0.279 29 L C 0.150 176.996 176.870 -0.039 0.000 1.054 29 L CA 0.439 55.259 54.840 -0.033 0.000 0.804 29 L CB 1.313 43.347 42.059 -0.042 0.000 1.200 29 L HN 0.651 nan 8.230 nan 0.000 0.436 30 E N 2.929 123.108 120.200 -0.035 0.000 2.222 30 E HA 0.800 5.156 4.350 0.010 0.000 0.267 30 E C -1.202 175.374 176.600 -0.040 0.000 0.963 30 E CA -1.004 55.374 56.400 -0.037 0.000 0.837 30 E CB 1.889 31.571 29.700 -0.031 0.000 1.183 30 E HN 0.744 nan 8.360 nan 0.000 0.403 31 A N 1.082 123.874 122.820 -0.046 0.000 2.566 31 A HA 0.399 4.725 4.320 0.010 0.000 0.292 31 A C -0.159 177.376 177.584 -0.082 0.000 1.112 31 A CA -0.550 51.460 52.037 -0.045 0.000 0.707 31 A CB 1.544 20.525 19.000 -0.031 0.000 1.302 31 A HN 0.691 nan 8.150 nan 0.000 0.409 32 E N -0.748 119.380 120.200 -0.121 0.000 2.364 32 E HA 0.148 4.504 4.350 0.010 0.000 0.203 32 E C -0.510 175.759 176.600 -0.551 0.000 0.888 32 E CA 0.454 56.651 56.400 -0.339 0.000 0.989 32 E CB 0.415 29.874 29.700 -0.401 0.000 0.985 32 E HN 0.777 nan 8.360 nan 0.000 0.499 33 H N -2.235 116.849 119.070 0.023 0.000 2.946 33 H HA 0.292 4.855 4.556 0.011 0.000 0.365 33 H C 0.821 176.173 175.328 0.039 0.000 1.197 33 H CA -0.333 55.734 56.048 0.032 0.000 1.131 33 H CB 1.709 31.490 29.762 0.033 0.000 1.849 33 H HN 0.054 nan 8.280 nan 0.000 0.555 34 G N 0.068 108.977 108.800 0.182 0.000 2.450 34 G HA2 -0.231 3.735 3.960 0.010 0.000 0.220 34 G HA3 -0.231 3.735 3.960 0.010 0.000 0.220 34 G C 1.261 176.256 174.900 0.158 0.000 1.130 34 G CA 1.358 46.535 45.100 0.128 0.000 0.760 34 G HN 0.355 nan 8.290 nan 0.000 0.557 35 V N 0.545 120.554 119.914 0.159 0.000 2.307 35 V HA -0.155 3.971 4.120 0.010 0.000 0.245 35 V C 2.555 178.745 176.094 0.160 0.000 1.045 35 V CA 2.195 64.593 62.300 0.165 0.000 1.024 35 V CB -0.343 31.547 31.823 0.112 0.000 0.651 35 V HN 0.586 nan 8.190 nan 0.000 0.449 36 E N 0.278 120.553 120.200 0.125 0.000 2.107 36 E HA -0.173 4.183 4.350 0.010 0.000 0.191 36 E C 2.217 178.838 176.600 0.035 0.000 0.982 36 E CA 1.153 57.598 56.400 0.074 0.000 0.809 36 E CB -0.144 29.602 29.700 0.077 0.000 0.756 36 E HN 0.549 nan 8.360 nan 0.000 0.459 37 A N 2.041 124.894 122.820 0.055 0.000 1.877 37 A HA -0.199 4.127 4.320 0.010 0.000 0.216 37 A C 2.061 179.646 177.584 0.001 0.000 1.186 37 A CA 1.280 53.325 52.037 0.013 0.000 0.620 37 A CB -1.388 17.628 19.000 0.028 0.000 0.822 37 A HN 0.734 nan 8.150 nan 0.000 0.443 38 W N 0.846 122.125 121.300 -0.036 0.000 2.358 38 W HA -0.160 4.505 4.660 0.009 0.000 0.303 38 W C 1.926 178.438 176.519 -0.011 0.000 1.208 38 W CA 2.073 59.398 57.345 -0.034 0.000 1.274 38 W CB -0.106 29.348 29.460 -0.009 0.000 1.138 38 W HN 0.501 nan 8.180 nan 0.000 0.515 39 E N 1.181 121.269 120.200 -0.187 0.000 2.110 39 E HA -0.218 4.138 4.350 0.010 0.000 0.193 39 E C 1.949 178.372 176.600 -0.295 0.000 0.988 39 E CA 1.487 57.743 56.400 -0.240 0.000 0.804 39 E CB -0.219 29.453 29.700 -0.047 0.000 0.745 39 E HN 0.351 nan 8.360 nan 0.000 0.458 40 K N 0.081 120.342 120.400 -0.231 0.000 2.025 40 K HA -0.049 4.277 4.320 0.010 0.000 0.207 40 K C 2.482 178.909 176.600 -0.289 0.000 1.049 40 K CA 0.975 57.142 56.287 -0.201 0.000 0.933 40 K CB -0.151 32.270 32.500 -0.132 0.000 0.714 40 K HN 0.114 nan 8.250 nan 0.000 0.438 41 L N 1.071 122.033 121.223 -0.434 0.000 2.013 41 L HA -0.273 4.073 4.340 0.010 0.000 0.212 41 L C 2.336 178.897 176.870 -0.516 0.000 1.073 41 L CA 1.654 56.133 54.840 -0.601 0.000 0.753 41 L CB -0.514 41.022 42.059 -0.871 0.000 0.890 41 L HN 0.281 nan 8.230 nan 0.000 0.432 42 D N -0.198 119.713 120.400 -0.816 0.000 2.144 42 D HA -0.182 4.464 4.640 0.010 0.000 0.199 42 D C 1.981 178.167 176.300 -0.191 0.000 0.984 42 D CA 1.361 55.027 54.000 -0.556 0.000 0.834 42 D CB 0.144 40.511 40.800 -0.721 0.000 0.955 42 D HN 0.275 nan 8.370 nan 0.000 0.465 43 A N -0.748 121.961 122.820 -0.186 0.000 2.132 43 A HA 0.086 4.412 4.320 0.010 0.000 0.213 43 A C 0.643 178.192 177.584 -0.058 0.000 1.154 43 A CA 0.269 52.250 52.037 -0.093 0.000 0.753 43 A CB 0.109 19.056 19.000 -0.088 0.000 0.826 43 A HN 0.250 nan 8.150 nan 0.000 0.469 44 N N -0.190 118.473 118.700 -0.062 0.000 2.790 44 N HA 0.362 5.108 4.740 0.010 0.000 0.256 44 N C 0.356 175.884 175.510 0.029 0.000 1.409 44 N CA 0.546 53.580 53.050 -0.026 0.000 0.799 44 N CB 1.489 39.946 38.487 -0.051 0.000 1.170 44 N HN 0.251 nan 8.380 nan 0.000 0.507 45 A N 0.694 123.581 122.820 0.111 0.000 2.167 45 A HA -0.114 4.212 4.320 0.010 0.000 0.214 45 A C 1.591 179.317 177.584 0.237 0.000 1.151 45 A CA 0.786 53.004 52.037 0.302 0.000 0.735 45 A CB -0.064 19.014 19.000 0.131 0.000 0.802 45 A HN 0.441 nan 8.150 nan 0.000 0.467 46 D N -0.109 120.353 120.400 0.103 0.000 2.378 46 D HA -0.052 4.594 4.640 0.010 0.000 0.222 46 D C 0.238 176.576 176.300 0.064 0.000 0.980 46 D CA 0.672 54.714 54.000 0.070 0.000 0.907 46 D CB -1.201 39.620 40.800 0.035 0.000 0.899 46 D HN 0.194 nan 8.370 nan 0.000 0.527 47 T N 1.077 115.665 114.554 0.057 0.000 2.946 47 T HA 0.021 4.377 4.350 0.010 0.000 0.311 47 T C 1.212 175.929 174.700 0.030 0.000 1.063 47 T CA -0.041 62.061 62.100 0.004 0.000 1.139 47 T CB 1.505 70.320 68.868 -0.087 0.000 0.994 47 T HN 0.005 nan 8.240 nan 0.000 0.547 48 K N 1.274 121.681 120.400 0.012 0.000 2.350 48 K HA 0.254 4.579 4.320 0.010 0.000 0.196 48 K C 0.130 176.732 176.600 0.003 0.000 1.084 48 K CA 0.460 56.764 56.287 0.028 0.000 0.967 48 K CB 0.711 33.235 32.500 0.039 0.000 0.950 48 K HN 0.393 nan 8.250 nan 0.000 0.512 49 V N 2.487 122.380 119.914 -0.036 0.000 2.569 49 V HA 0.269 4.395 4.120 0.010 0.000 0.301 49 V C -1.160 174.879 176.094 -0.092 0.000 1.044 49 V CA -1.153 61.108 62.300 -0.065 0.000 0.874 49 V CB 2.071 33.833 31.823 -0.101 0.000 1.002 49 V HN 0.042 nan 8.190 nan 0.000 0.424 50 L N 6.643 127.810 121.223 -0.093 0.000 2.275 50 L HA 0.707 5.052 4.340 0.010 0.000 0.288 50 L C -0.680 176.135 176.870 -0.092 0.000 1.046 50 L CA 0.317 55.094 54.840 -0.105 0.000 0.805 50 L CB 0.998 42.989 42.059 -0.113 0.000 1.193 50 L HN 0.575 nan 8.230 nan 0.000 0.426 51 I N 4.688 125.203 120.570 -0.092 0.000 2.389 51 I HA 0.439 4.615 4.170 0.010 0.000 0.288 51 I C -0.153 175.922 176.117 -0.069 0.000 0.999 51 I CA -0.239 61.009 61.300 -0.086 0.000 1.129 51 I CB 1.849 39.791 38.000 -0.098 0.000 1.288 51 I HN 0.618 nan 8.210 nan 0.000 0.444 52 T N 4.572 119.086 114.554 -0.066 0.000 2.912 52 T HA 0.764 5.120 4.350 0.010 0.000 0.299 52 T C -0.161 174.518 174.700 -0.036 0.000 1.052 52 T CA -0.309 61.761 62.100 -0.050 0.000 0.996 52 T CB 1.460 70.294 68.868 -0.056 0.000 1.070 52 T HN 0.637 nan 8.240 nan 0.000 0.465 53 A N 3.193 126.013 122.820 -0.001 0.000 2.260 53 A HA 0.553 4.878 4.320 0.010 0.000 0.278 53 A C 0.523 178.176 177.584 0.115 0.000 1.269 53 A CA -0.307 51.758 52.037 0.048 0.000 0.824 53 A CB 0.110 19.141 19.000 0.053 0.000 1.238 53 A HN 0.962 nan 8.150 nan 0.000 0.507 54 W N -0.543 120.737 121.300 -0.033 0.000 3.614 54 W HA 0.159 4.824 4.660 0.007 0.000 0.229 54 W C -0.466 176.059 176.519 0.010 0.000 0.916 54 W CA 0.188 57.529 57.345 -0.007 0.000 2.162 54 W CB -0.536 28.926 29.460 0.004 0.000 1.061 54 W HN 0.554 nan 8.180 nan 0.000 0.704 55 N N 2.924 121.830 118.700 0.342 0.000 2.405 55 N HA 0.184 4.930 4.740 0.010 0.000 0.260 55 N C -0.097 175.504 175.510 0.151 0.000 1.152 55 N CA 0.865 54.029 53.050 0.189 0.000 0.948 55 N CB 0.020 38.531 38.487 0.039 0.000 1.111 55 N HN 0.201 nan 8.380 nan 0.000 0.485 56 M N -0.508 119.193 119.600 0.168 0.000 2.523 56 M HA 0.469 4.955 4.480 0.010 0.000 0.287 56 M C -3.307 173.111 176.300 0.197 0.000 1.160 56 M CA -1.674 53.735 55.300 0.182 0.000 0.902 56 M CB 2.032 34.735 32.600 0.172 0.000 1.752 56 M HN -0.060 nan 8.290 nan 0.000 0.504 57 P HA 0.217 nan 4.420 nan 0.000 0.273 57 P C -0.816 176.493 177.300 0.014 0.000 1.250 57 P CA 0.518 63.655 63.100 0.062 0.000 0.793 57 P CB 0.302 31.970 31.700 -0.053 0.000 1.011 58 E N -0.423 119.739 120.200 -0.065 0.000 2.389 58 E HA -0.252 4.104 4.350 0.010 0.000 0.243 58 E C -0.290 176.341 176.600 0.051 0.000 1.154 58 E CA 0.458 56.828 56.400 -0.049 0.000 0.723 58 E CB -1.494 28.104 29.700 -0.170 0.000 1.261 58 E HN 0.540 nan 8.360 nan 0.000 0.390 59 M N -0.049 119.585 119.600 0.057 0.000 4.046 59 M HA -0.130 4.356 4.480 0.010 0.000 0.157 59 M C -0.461 175.892 176.300 0.087 0.000 1.532 59 M CA 0.532 55.868 55.300 0.060 0.000 1.097 59 M CB -0.156 32.472 32.600 0.048 0.000 1.346 59 M HN 0.319 nan 8.290 nan 0.000 0.191 60 N N 3.643 122.398 118.700 0.092 0.000 2.326 60 N HA 0.529 5.275 4.740 0.010 0.000 0.239 60 N C 1.064 176.590 175.510 0.027 0.000 1.301 60 N CA 0.208 53.333 53.050 0.125 0.000 0.909 60 N CB 0.458 39.089 38.487 0.240 0.000 1.156 60 N HN 0.640 nan 8.380 nan 0.000 0.462 61 G N -0.748 108.046 108.800 -0.010 0.000 2.448 61 G HA2 -0.175 3.791 3.960 0.010 0.000 0.218 61 G HA3 -0.175 3.791 3.960 0.010 0.000 0.218 61 G C 1.146 175.862 174.900 -0.307 0.000 1.135 61 G CA 0.420 45.444 45.100 -0.126 0.000 0.784 61 G HN 0.504 nan 8.290 nan 0.000 0.543 62 L N 1.088 121.961 121.223 -0.584 0.000 1.989 62 L HA -0.094 4.252 4.340 0.010 0.000 0.211 62 L C 2.196 178.905 176.870 -0.268 0.000 1.071 62 L CA 2.302 56.779 54.840 -0.604 0.000 0.749 62 L CB -0.371 41.246 42.059 -0.736 0.000 0.890 62 L HN 0.089 nan 8.230 nan 0.000 0.431 63 D N -0.913 119.392 120.400 -0.157 0.000 2.144 63 D HA -0.168 4.478 4.640 0.010 0.000 0.200 63 D C 2.136 178.374 176.300 -0.104 0.000 0.978 63 D CA 1.257 55.196 54.000 -0.102 0.000 0.833 63 D CB -0.356 40.411 40.800 -0.055 0.000 0.961 63 D HN 0.285 nan 8.370 nan 0.000 0.470 64 L N 0.792 121.967 121.223 -0.080 0.000 2.013 64 L HA -0.190 4.156 4.340 0.010 0.000 0.212 64 L C 2.178 179.016 176.870 -0.054 0.000 1.073 64 L CA 1.527 56.344 54.840 -0.039 0.000 0.753 64 L CB -0.604 41.454 42.059 -0.002 0.000 0.890 64 L HN -0.097 nan 8.230 nan 0.000 0.432 65 V N -0.241 119.614 119.914 -0.099 0.000 2.261 65 V HA -0.308 3.818 4.120 0.010 0.000 0.246 65 V C 2.568 178.621 176.094 -0.068 0.000 1.047 65 V CA 2.220 64.470 62.300 -0.084 0.000 1.015 65 V CB -0.698 31.048 31.823 -0.128 0.000 0.642 65 V HN 0.481 nan 8.190 nan 0.000 0.446 66 K N 0.286 120.629 120.400 -0.096 0.000 2.074 66 K HA -0.279 4.047 4.320 0.010 0.000 0.209 66 K C 2.205 178.751 176.600 -0.090 0.000 1.048 66 K CA 1.862 58.101 56.287 -0.081 0.000 0.926 66 K CB -0.256 32.191 32.500 -0.087 0.000 0.713 66 K HN 0.262 nan 8.250 nan 0.000 0.444 67 K N 1.224 121.539 120.400 -0.141 0.000 2.057 67 K HA -0.093 4.233 4.320 0.010 0.000 0.206 67 K C 1.813 178.306 176.600 -0.178 0.000 1.050 67 K CA 1.027 57.158 56.287 -0.260 0.000 0.935 67 K CB -0.167 32.073 32.500 -0.433 0.000 0.715 67 K HN -0.073 nan 8.250 nan 0.000 0.439 68 V N 1.344 121.264 119.914 0.011 0.000 2.261 68 V HA -0.235 3.890 4.120 0.010 0.000 0.246 68 V C 2.436 178.667 176.094 0.229 0.000 1.047 68 V CA 1.814 64.260 62.300 0.244 0.000 1.015 68 V CB -0.509 31.404 31.823 0.151 0.000 0.642 68 V HN 0.305 nan 8.190 nan 0.000 0.446 69 R N 0.157 120.719 120.500 0.103 0.000 2.127 69 R HA -0.101 4.245 4.340 0.010 0.000 0.238 69 R C 2.400 178.738 176.300 0.063 0.000 1.134 69 R CA 1.544 57.691 56.100 0.079 0.000 0.975 69 R CB -1.010 29.307 30.300 0.028 0.000 0.865 69 R HN 0.488 nan 8.270 nan 0.000 0.447 70 S N 0.493 116.212 115.700 0.032 0.000 2.489 70 S HA -0.048 4.427 4.470 0.010 0.000 0.228 70 S C 0.586 175.206 174.600 0.033 0.000 0.995 70 S CA 0.041 58.245 58.200 0.007 0.000 0.934 70 S CB 0.006 63.179 63.200 -0.045 0.000 0.771 70 S HN 0.258 nan 8.310 nan 0.000 0.522 71 D N 1.163 121.627 120.400 0.108 0.000 2.308 71 D HA 0.108 4.754 4.640 0.010 0.000 0.251 71 D C 1.074 177.408 176.300 0.057 0.000 1.127 71 D CA 0.050 54.137 54.000 0.144 0.000 0.876 71 D CB 1.480 42.542 40.800 0.436 0.000 1.176 71 D HN 0.130 nan 8.370 nan 0.000 0.446 72 S N 4.026 119.721 115.700 -0.008 0.000 2.440 72 S HA -0.196 4.280 4.470 0.010 0.000 0.240 72 S C 1.496 176.010 174.600 -0.142 0.000 1.014 72 S CA 0.990 59.157 58.200 -0.054 0.000 0.980 72 S CB -0.022 63.151 63.200 -0.045 0.000 0.775 72 S HN 0.654 nan 8.310 nan 0.000 0.499 73 R N -0.843 119.459 120.500 -0.330 0.000 2.334 73 R HA 0.195 4.540 4.340 0.010 0.000 0.216 73 R C -0.321 175.647 176.300 -0.555 0.000 0.905 73 R CA 0.062 55.859 56.100 -0.505 0.000 1.064 73 R CB -0.360 29.559 30.300 -0.634 0.000 1.046 73 R HN 0.513 nan 8.270 nan 0.000 0.508 74 F N 1.085 121.076 119.950 0.067 0.000 2.814 74 F HA 0.425 4.958 4.527 0.010 0.000 0.326 74 F C 1.147 176.977 175.800 0.050 0.000 1.159 74 F CA -1.111 56.928 58.000 0.065 0.000 1.234 74 F CB 0.781 39.848 39.000 0.113 0.000 1.016 74 F HN -0.215 nan 8.300 nan 0.000 0.510 75 K N 0.317 120.799 120.400 0.137 0.000 2.103 75 K HA -0.024 4.302 4.320 0.010 0.000 0.204 75 K C 0.997 177.645 176.600 0.081 0.000 1.052 75 K CA 1.069 57.411 56.287 0.092 0.000 0.945 75 K CB 0.136 32.664 32.500 0.046 0.000 0.722 75 K HN 0.245 nan 8.250 nan 0.000 0.443 76 E N 0.616 120.865 120.200 0.081 0.000 2.481 76 E HA 0.111 4.467 4.350 0.010 0.000 0.198 76 E C 0.741 177.387 176.600 0.076 0.000 1.027 76 E CA -0.304 56.135 56.400 0.065 0.000 0.900 76 E CB 0.105 29.834 29.700 0.048 0.000 0.993 76 E HN 0.248 nan 8.360 nan 0.000 0.482 77 I N 3.851 124.491 120.570 0.116 0.000 2.828 77 I HA -0.035 4.141 4.170 0.010 0.000 0.292 77 I C -2.203 173.942 176.117 0.047 0.000 1.206 77 I CA -1.450 59.908 61.300 0.096 0.000 1.420 77 I CB 0.649 38.726 38.000 0.128 0.000 1.368 77 I HN -0.239 nan 8.210 nan 0.000 0.556 78 P HA 0.141 nan 4.420 nan 0.000 0.263 78 P C -0.949 176.341 177.300 -0.016 0.000 1.195 78 P CA 0.436 63.538 63.100 0.004 0.000 0.762 78 P CB 0.287 31.984 31.700 -0.004 0.000 0.799 79 I N 4.705 125.266 120.570 -0.015 0.000 2.410 79 I HA 0.363 4.539 4.170 0.010 0.000 0.286 79 I C 0.039 176.138 176.117 -0.029 0.000 1.009 79 I CA -0.583 60.699 61.300 -0.030 0.000 1.111 79 I CB 1.249 39.234 38.000 -0.025 0.000 1.262 79 I HN 0.106 nan 8.210 nan 0.000 0.443 80 I N 6.501 127.040 120.570 -0.052 0.000 2.330 80 I HA 0.384 4.560 4.170 0.010 0.000 0.289 80 I C -0.125 175.944 176.117 -0.080 0.000 1.001 80 I CA -0.422 60.844 61.300 -0.057 0.000 1.193 80 I CB 1.608 39.562 38.000 -0.077 0.000 1.345 80 I HN 0.561 nan 8.210 nan 0.000 0.461 81 M N 7.648 127.188 119.600 -0.100 0.000 2.144 81 M HA 0.510 4.996 4.480 0.010 0.000 0.356 81 M C -1.119 175.027 176.300 -0.257 0.000 1.217 81 M CA -0.197 54.991 55.300 -0.186 0.000 1.087 81 M CB 0.843 33.295 32.600 -0.245 0.000 1.609 81 M HN 0.486 nan 8.290 nan 0.000 0.467 82 I N 4.332 124.813 120.570 -0.148 0.000 2.390 82 I HA 0.388 4.564 4.170 0.010 0.000 0.283 82 I C -0.370 175.734 176.117 -0.022 0.000 1.016 82 I CA -0.378 60.885 61.300 -0.061 0.000 1.151 82 I CB 1.730 39.754 38.000 0.041 0.000 1.293 82 I HN 0.615 nan 8.210 nan 0.000 0.458 83 T N 1.853 116.373 114.554 -0.057 0.000 2.894 83 T HA 0.215 4.571 4.350 0.010 0.000 0.309 83 T C 0.927 175.638 174.700 0.019 0.000 1.208 83 T CA -0.210 61.885 62.100 -0.009 0.000 1.016 83 T CB 1.661 70.539 68.868 0.017 0.000 1.192 83 T HN 0.719 nan 8.240 nan 0.000 0.491 84 T N 0.209 114.764 114.554 0.002 0.000 3.072 84 T HA 0.074 4.430 4.350 0.010 0.000 0.266 84 T C 0.506 175.208 174.700 0.004 0.000 1.127 84 T CA 0.444 62.535 62.100 -0.015 0.000 1.107 84 T CB -0.120 68.717 68.868 -0.050 0.000 0.910 84 T HN 0.552 nan 8.240 nan 0.000 0.513 85 E N 2.057 122.268 120.200 0.018 0.000 1.800 85 E HA 0.165 4.521 4.350 0.010 0.000 0.262 85 E C 1.309 178.019 176.600 0.183 0.000 1.219 85 E CA -0.000 56.409 56.400 0.015 0.000 1.051 85 E CB -0.059 29.578 29.700 -0.105 0.000 1.074 85 E HN 0.650 nan 8.360 nan 0.000 0.433 86 G N 2.179 111.041 108.800 0.103 0.000 2.650 86 G HA2 -0.044 3.922 3.960 0.010 0.000 0.214 86 G HA3 -0.044 3.922 3.960 0.010 0.000 0.214 86 G C 0.896 175.831 174.900 0.060 0.000 1.136 86 G CA 0.234 45.408 45.100 0.123 0.000 0.789 86 G HN 0.430 nan 8.290 nan 0.000 0.536 87 G N -0.057 108.752 108.800 0.015 0.000 2.483 87 G HA2 0.349 4.315 3.960 0.010 0.000 0.248 87 G HA3 0.349 4.315 3.960 0.010 0.000 0.248 87 G C 0.833 175.712 174.900 -0.034 0.000 1.248 87 G CA -0.480 44.610 45.100 -0.016 0.000 0.838 87 G HN -0.038 nan 8.290 nan 0.000 0.566 88 K N 1.806 122.181 120.400 -0.042 0.000 2.148 88 K HA -0.033 4.293 4.320 0.010 0.000 0.204 88 K C 2.786 179.355 176.600 -0.051 0.000 1.050 88 K CA 1.164 57.410 56.287 -0.068 0.000 0.942 88 K CB -0.588 31.882 32.500 -0.050 0.000 0.724 88 K HN 0.511 nan 8.250 nan 0.000 0.446 89 A N 1.336 124.143 122.820 -0.021 0.000 1.917 89 A HA -0.226 4.100 4.320 0.010 0.000 0.219 89 A C 2.013 179.630 177.584 0.056 0.000 1.182 89 A CA 1.978 54.020 52.037 0.008 0.000 0.633 89 A CB -0.364 18.639 19.000 0.005 0.000 0.819 89 A HN 0.274 nan 8.150 nan 0.000 0.448 90 E N -0.714 119.520 120.200 0.057 0.000 2.112 90 E HA -0.015 4.341 4.350 0.010 0.000 0.190 90 E C 2.020 178.776 176.600 0.260 0.000 0.979 90 E CA 0.910 57.445 56.400 0.226 0.000 0.814 90 E CB -0.353 29.354 29.700 0.012 0.000 0.762 90 E HN 0.329 nan 8.360 nan 0.000 0.460 91 V N 0.869 120.711 119.914 -0.120 0.000 2.255 91 V HA -0.276 3.850 4.120 0.010 0.000 0.247 91 V C 2.156 178.145 176.094 -0.175 0.000 1.051 91 V CA 1.717 63.704 62.300 -0.522 0.000 1.018 91 V CB -0.459 30.982 31.823 -0.638 0.000 0.641 91 V HN 0.232 nan 8.190 nan 0.000 0.445 92 I N -0.033 120.490 120.570 -0.078 0.000 2.151 92 I HA -0.300 3.876 4.170 0.010 0.000 0.243 92 I C 2.592 178.726 176.117 0.028 0.000 1.080 92 I CA 2.144 63.431 61.300 -0.021 0.000 1.339 92 I CB -0.706 37.290 38.000 -0.006 0.000 1.039 92 I HN 0.314 nan 8.210 nan 0.000 0.409 93 T N 0.481 115.091 114.554 0.093 0.000 2.699 93 T HA -0.263 4.093 4.350 0.010 0.000 0.268 93 T C 1.944 176.674 174.700 0.050 0.000 1.036 93 T CA 1.730 63.904 62.100 0.124 0.000 1.147 93 T CB -0.387 68.659 68.868 0.297 0.000 0.862 93 T HN 0.529 nan 8.240 nan 0.000 0.446 94 A N 0.724 123.581 122.820 0.061 0.000 1.929 94 A HA 0.145 4.471 4.320 0.010 0.000 0.216 94 A C 2.287 179.879 177.584 0.014 0.000 1.176 94 A CA 0.863 52.890 52.037 -0.017 0.000 0.628 94 A CB -0.633 18.471 19.000 0.174 0.000 0.816 94 A HN 0.476 nan 8.150 nan 0.000 0.444 95 L N -0.545 120.696 121.223 0.029 0.000 2.083 95 L HA -0.188 4.158 4.340 0.010 0.000 0.209 95 L C 2.466 179.338 176.870 0.004 0.000 1.083 95 L CA 1.570 56.421 54.840 0.020 0.000 0.752 95 L CB -0.468 41.594 42.059 0.005 0.000 0.899 95 L HN 0.319 nan 8.230 nan 0.000 0.433 96 K N 0.302 120.702 120.400 -0.000 0.000 2.103 96 K HA -0.156 4.170 4.320 0.010 0.000 0.207 96 K C 2.121 178.712 176.600 -0.015 0.000 1.048 96 K CA 1.468 57.752 56.287 -0.004 0.000 0.930 96 K CB -0.262 32.239 32.500 0.002 0.000 0.716 96 K HN 0.310 nan 8.250 nan 0.000 0.444 97 A N -0.069 122.731 122.820 -0.033 0.000 2.119 97 A HA 0.139 4.465 4.320 0.010 0.000 0.216 97 A C 1.502 179.063 177.584 -0.038 0.000 1.152 97 A CA 1.203 53.209 52.037 -0.052 0.000 0.708 97 A CB -0.003 18.933 19.000 -0.106 0.000 0.805 97 A HN 0.439 nan 8.150 nan 0.000 0.460 98 G N -2.155 106.632 108.800 -0.022 0.000 2.198 98 G HA2 -0.094 3.871 3.960 0.010 0.000 0.156 98 G HA3 -0.094 3.871 3.960 0.010 0.000 0.156 98 G C 0.038 174.937 174.900 -0.002 0.000 1.012 98 G CA -0.131 44.965 45.100 -0.007 0.000 0.692 98 G HN 0.612 nan 8.290 nan 0.000 0.492 99 V N 2.149 122.062 119.914 -0.000 0.000 2.585 99 V HA 0.168 4.294 4.120 0.010 0.000 0.296 99 V C 1.240 177.362 176.094 0.045 0.000 1.035 99 V CA 0.567 62.883 62.300 0.025 0.000 1.084 99 V CB 1.168 33.037 31.823 0.075 0.000 0.953 99 V HN 0.405 nan 8.190 nan 0.000 0.483 100 N N 3.218 121.941 118.700 0.037 0.000 2.415 100 N HA 0.091 4.837 4.740 0.010 0.000 0.174 100 N C 0.132 175.674 175.510 0.052 0.000 1.048 100 N CA 0.304 53.377 53.050 0.037 0.000 0.895 100 N CB 0.425 38.925 38.487 0.022 0.000 1.036 100 N HN 0.611 nan 8.380 nan 0.000 0.449 101 N N -0.117 118.620 118.700 0.061 0.000 2.235 101 N HA 0.180 4.926 4.740 0.010 0.000 0.293 101 N C -1.838 173.756 175.510 0.139 0.000 1.083 101 N CA -0.349 52.751 53.050 0.083 0.000 0.801 101 N CB 2.420 40.927 38.487 0.033 0.000 1.559 101 N HN 0.037 nan 8.380 nan 0.000 0.472 102 Y N 1.657 121.969 120.300 0.018 0.000 2.338 102 Y HA 0.542 5.096 4.550 0.007 0.000 0.333 102 Y C -0.813 175.114 175.900 0.046 0.000 0.968 102 Y CA -0.649 57.477 58.100 0.043 0.000 1.123 102 Y CB 0.992 39.488 38.460 0.060 0.000 1.165 102 Y HN 0.422 nan 8.280 nan 0.000 0.452 103 I N 6.514 127.108 120.570 0.040 0.000 2.433 103 I HA 0.382 4.558 4.170 0.010 0.000 0.292 103 I C -1.003 175.184 176.117 0.116 0.000 1.001 103 I CA -1.077 60.268 61.300 0.075 0.000 1.119 103 I CB 1.745 39.726 38.000 -0.032 0.000 1.289 103 I HN 0.260 nan 8.210 nan 0.000 0.438 104 V N 6.722 126.771 119.914 0.225 0.000 2.394 104 V HA 0.278 4.404 4.120 0.010 0.000 0.282 104 V C 0.267 176.515 176.094 0.256 0.000 1.031 104 V CA -0.819 61.618 62.300 0.229 0.000 0.881 104 V CB 1.368 33.332 31.823 0.235 0.000 0.982 104 V HN 0.640 nan 8.190 nan 0.000 0.451 105 K N 6.117 126.602 120.400 0.142 0.000 2.202 105 K HA 0.392 4.718 4.320 0.010 0.000 0.264 105 K C -2.245 174.307 176.600 -0.080 0.000 1.010 105 K CA -1.084 55.135 56.287 -0.114 0.000 0.940 105 K CB 0.651 33.002 32.500 -0.249 0.000 0.983 105 K HN 0.478 nan 8.250 nan 0.000 0.475 106 P HA 0.394 nan 4.420 nan 0.000 0.284 106 P C -1.230 175.935 177.300 -0.226 0.000 1.287 106 P CA -0.588 62.286 63.100 -0.377 0.000 0.824 106 P CB 0.616 32.162 31.700 -0.256 0.000 1.180 107 F N -3.266 116.685 119.950 0.002 0.000 2.619 107 F HA 0.521 5.064 4.527 0.026 0.000 0.308 107 F C 0.248 176.049 175.800 0.002 0.000 1.097 107 F CA -1.230 56.772 58.000 0.003 0.000 0.953 107 F CB 0.192 39.194 39.000 0.003 0.000 1.287 107 F HN 0.281 nan 8.300 nan 0.000 0.446 108 T N -1.205 113.486 114.554 0.228 0.000 2.855 108 T HA 0.246 4.602 4.350 0.010 0.000 0.314 108 T C -2.026 172.797 174.700 0.205 0.000 1.077 108 T CA -1.035 61.164 62.100 0.165 0.000 1.095 108 T CB 0.912 69.836 68.868 0.093 0.000 0.987 108 T HN 0.473 nan 8.240 nan 0.000 0.546 109 P HA -0.138 nan 4.420 nan 0.000 0.216 109 P C 1.691 179.019 177.300 0.045 0.000 1.150 109 P CA 1.145 64.304 63.100 0.098 0.000 0.843 109 P CB 0.051 31.791 31.700 0.066 0.000 0.787 110 Q N -0.400 119.426 119.800 0.043 0.000 2.172 110 Q HA -0.074 4.272 4.340 0.010 0.000 0.200 110 Q C 1.799 177.805 176.000 0.010 0.000 0.964 110 Q CA 1.329 57.145 55.803 0.021 0.000 0.855 110 Q CB -1.084 27.668 28.738 0.024 0.000 0.918 110 Q HN -0.005 nan 8.270 nan 0.000 0.444 111 V N 0.440 120.373 119.914 0.031 0.000 2.427 111 V HA -0.184 3.942 4.120 0.010 0.000 0.248 111 V C 2.133 178.183 176.094 -0.074 0.000 1.051 111 V CA 1.385 63.696 62.300 0.018 0.000 1.048 111 V CB -0.592 31.281 31.823 0.082 0.000 0.666 111 V HN 0.375 nan 8.190 nan 0.000 0.456 112 L N 0.343 121.471 121.223 -0.159 0.000 2.083 112 L HA -0.158 4.188 4.340 0.010 0.000 0.209 112 L C 2.391 179.130 176.870 -0.219 0.000 1.083 112 L CA 2.050 56.651 54.840 -0.398 0.000 0.752 112 L CB -0.776 40.921 42.059 -0.603 0.000 0.899 112 L HN 0.265 nan 8.230 nan 0.000 0.433 113 K N -0.471 119.862 120.400 -0.112 0.000 2.002 113 K HA -0.216 4.110 4.320 0.010 0.000 0.209 113 K C 1.928 178.499 176.600 -0.048 0.000 1.048 113 K CA 1.905 58.156 56.287 -0.061 0.000 0.930 113 K CB -0.131 32.354 32.500 -0.025 0.000 0.714 113 K HN 0.443 nan 8.250 nan 0.000 0.438 114 E N 0.467 120.643 120.200 -0.040 0.000 2.049 114 E HA -0.236 4.120 4.350 0.010 0.000 0.198 114 E C 2.076 178.653 176.600 -0.039 0.000 1.007 114 E CA 1.739 58.122 56.400 -0.027 0.000 0.809 114 E CB -0.025 29.666 29.700 -0.016 0.000 0.749 114 E HN 0.273 nan 8.360 nan 0.000 0.450 115 K N 0.411 120.770 120.400 -0.067 0.000 2.097 115 K HA -0.105 4.221 4.320 0.010 0.000 0.206 115 K C 2.182 178.733 176.600 -0.082 0.000 1.049 115 K CA 0.850 57.092 56.287 -0.075 0.000 0.933 115 K CB -0.047 32.390 32.500 -0.105 0.000 0.717 115 K HN 0.108 nan 8.250 nan 0.000 0.442 116 L N 0.338 121.497 121.223 -0.106 0.000 2.131 116 L HA -0.126 4.220 4.340 0.010 0.000 0.206 116 L C 2.442 179.286 176.870 -0.043 0.000 1.087 116 L CA 0.879 55.661 54.840 -0.097 0.000 0.767 116 L CB -0.198 41.786 42.059 -0.125 0.000 0.917 116 L HN 0.216 nan 8.230 nan 0.000 0.441 117 E N 0.169 120.358 120.200 -0.018 0.000 2.070 117 E HA -0.225 4.131 4.350 0.010 0.000 0.197 117 E C 2.156 178.762 176.600 0.010 0.000 1.004 117 E CA 1.823 58.231 56.400 0.013 0.000 0.805 117 E CB 0.019 29.725 29.700 0.010 0.000 0.744 117 E HN 0.197 nan 8.360 nan 0.000 0.451 118 V N 0.104 120.016 119.914 -0.004 0.000 2.278 118 V HA -0.308 3.818 4.120 0.010 0.000 0.251 118 V C 2.313 178.409 176.094 0.003 0.000 1.062 118 V CA 1.852 64.153 62.300 0.001 0.000 1.038 118 V CB -0.508 31.313 31.823 -0.002 0.000 0.646 118 V HN 0.247 nan 8.190 nan 0.000 0.447 119 V N -1.161 118.748 119.914 -0.009 0.000 2.535 119 V HA -0.028 4.097 4.120 0.010 0.000 0.246 119 V C 1.863 177.956 176.094 -0.001 0.000 1.045 119 V CA 1.568 63.861 62.300 -0.011 0.000 1.058 119 V CB -0.225 31.576 31.823 -0.037 0.000 0.689 119 V HN 0.436 nan 8.190 nan 0.000 0.461 120 L N -1.278 119.950 121.223 0.009 0.000 2.781 120 L HA 0.498 4.844 4.340 0.010 0.000 0.245 120 L C 1.461 178.426 176.870 0.158 0.000 1.118 120 L CA 0.532 55.406 54.840 0.056 0.000 0.918 120 L CB 0.013 42.028 42.059 -0.073 0.000 1.246 120 L HN 0.478 nan 8.230 nan 0.000 0.526 121 G N 1.516 110.377 108.800 0.102 0.000 2.578 121 G HA2 -0.336 3.630 3.960 0.010 0.000 0.284 121 G HA3 -0.336 3.630 3.960 0.010 0.000 0.284 121 G C 0.169 175.152 174.900 0.137 0.000 1.283 121 G CA 0.289 45.443 45.100 0.091 0.000 0.944 121 G HN 0.357 nan 8.290 nan 0.000 0.558 122 T N -2.139 112.447 114.554 0.054 0.000 2.952 122 T HA 0.671 5.026 4.350 0.010 0.000 0.286 122 T C -0.037 174.545 174.700 -0.196 0.000 1.024 122 T CA 0.145 62.227 62.100 -0.029 0.000 1.029 122 T CB 2.304 71.148 68.868 -0.040 0.000 1.094 122 T HN 1.080 nan 8.240 nan 0.000 0.515 123 N N 0.000 118.436 118.700 -0.439 0.000 1.763 123 N HA 0.000 4.746 4.740 0.010 0.000 0.220 123 N CA 0.000 52.733 53.050 -0.529 0.000 0.885 123 N CB 0.000 37.780 38.487 -1.178 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667