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 1x6q_1_A DATA FIRST_RESID 25 DATA SEQUENCE GTEFARSEGA SALASVNPLK TTVEEALSRG WSVKSGTGTE DATKKEVPLG DATA SEQUENCE VAADANKLGT IALKPDPADG TADITLTFTM GGAGPKNKGK IITLTRTAAD DATA SEQUENCE GLWKCTSDQD EQFIPKGCSR 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 25 G HA2 0.000 nan 3.960 nan 0.000 0.244 25 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 25 G C 0.000 174.868 174.900 -0.054 0.000 0.946 25 G CA 0.000 nan 45.100 nan 0.000 0.502 26 T N -2.049 112.442 114.554 -0.105 0.000 3.200 26 T HA 0.353 4.702 4.350 -0.002 0.000 0.284 26 T C 0.505 175.019 174.700 -0.311 0.000 1.009 26 T CA 0.462 62.467 62.100 -0.158 0.000 0.907 26 T CB -0.121 68.654 68.868 -0.154 0.000 1.120 26 T HN 0.825 nan 8.240 nan 0.000 0.534 27 E N 1.131 121.177 120.200 -0.257 0.000 2.415 27 E HA 0.056 4.405 4.350 -0.002 0.000 0.262 27 E C -0.978 175.472 176.600 -0.249 0.000 1.038 27 E CA -0.531 55.679 56.400 -0.316 0.000 0.921 27 E CB 0.280 29.860 29.700 -0.200 0.000 0.950 27 E HN 0.214 nan 8.360 nan 0.000 0.438 28 F N 1.561 121.458 119.950 -0.088 0.000 2.733 28 F HA 0.241 4.767 4.527 -0.002 0.000 0.344 28 F C 1.413 177.119 175.800 -0.157 0.000 1.179 28 F CA -0.229 57.717 58.000 -0.089 0.000 1.316 28 F CB -0.481 38.481 39.000 -0.063 0.000 1.577 28 F HN 0.685 nan 8.300 nan 0.000 0.591 29 A N 0.589 123.323 122.820 -0.143 0.000 1.933 29 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 29 A C 2.529 179.927 177.584 -0.309 0.000 1.175 29 A CA 1.534 53.290 52.037 -0.469 0.000 0.628 29 A CB -0.431 17.827 19.000 -1.237 0.000 0.814 29 A HN 0.483 nan 8.150 nan 0.000 0.444 30 R N 0.362 120.829 120.500 -0.056 0.000 2.066 30 R HA -0.121 4.218 4.340 -0.002 0.000 0.232 30 R C 2.440 178.762 176.300 0.037 0.000 1.131 30 R CA 2.027 58.196 56.100 0.115 0.000 0.955 30 R CB -0.309 30.100 30.300 0.182 0.000 0.851 30 R HN 0.619 nan 8.270 nan 0.000 0.432 31 S N -0.036 115.671 115.700 0.012 0.000 2.423 31 S HA -0.089 4.380 4.470 -0.002 0.000 0.231 31 S C 1.621 176.189 174.600 -0.052 0.000 1.014 31 S CA 0.963 59.139 58.200 -0.040 0.000 0.965 31 S CB -0.137 62.998 63.200 -0.108 0.000 0.785 31 S HN 0.438 nan 8.310 nan 0.000 0.495 32 E N 1.638 121.819 120.200 -0.030 0.000 2.058 32 E HA -0.069 4.280 4.350 -0.002 0.000 0.194 32 E C 2.352 178.899 176.600 -0.089 0.000 0.997 32 E CA 1.020 57.389 56.400 -0.050 0.000 0.801 32 E CB -0.714 28.964 29.700 -0.036 0.000 0.746 32 E HN 0.695 nan 8.360 nan 0.000 0.450 33 G N 1.074 109.840 108.800 -0.057 0.000 2.440 33 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.218 33 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.218 33 G C 1.682 176.534 174.900 -0.080 0.000 1.154 33 G CA 0.972 46.046 45.100 -0.043 0.000 0.767 33 G HN 0.357 nan 8.290 nan 0.000 0.552 34 A N 0.498 123.279 122.820 -0.065 0.000 1.902 34 A HA -0.009 4.310 4.320 -0.002 0.000 0.217 34 A C 2.651 180.157 177.584 -0.130 0.000 1.181 34 A CA 2.338 54.328 52.037 -0.078 0.000 0.623 34 A CB -0.846 18.120 19.000 -0.057 0.000 0.818 34 A HN 0.449 nan 8.150 nan 0.000 0.443 35 S N -0.407 115.200 115.700 -0.154 0.000 2.368 35 S HA -0.039 4.430 4.470 -0.002 0.000 0.225 35 S C 2.195 176.579 174.600 -0.361 0.000 1.030 35 S CA 1.605 59.685 58.200 -0.200 0.000 0.999 35 S CB -0.514 62.587 63.200 -0.164 0.000 0.844 35 S HN 0.818 nan 8.310 nan 0.000 0.459 36 A N 1.564 124.074 122.820 -0.516 0.000 1.865 36 A HA -0.037 4.282 4.320 -0.002 0.000 0.217 36 A C 2.185 179.416 177.584 -0.589 0.000 1.191 36 A CA 1.789 53.200 52.037 -1.042 0.000 0.623 36 A CB -1.079 17.428 19.000 -0.821 0.000 0.826 36 A HN 0.587 nan 8.150 nan 0.000 0.444 37 L N -0.167 120.887 121.223 -0.280 0.000 2.083 37 L HA -0.058 4.281 4.340 -0.002 0.000 0.209 37 L C 2.571 179.361 176.870 -0.133 0.000 1.083 37 L CA 2.213 56.968 54.840 -0.141 0.000 0.752 37 L CB -0.755 41.254 42.059 -0.083 0.000 0.899 37 L HN 0.341 nan 8.230 nan 0.000 0.433 38 A N -1.876 120.852 122.820 -0.153 0.000 2.070 38 A HA -0.121 4.198 4.320 -0.002 0.000 0.220 38 A C 2.342 179.866 177.584 -0.099 0.000 1.159 38 A CA 1.664 53.631 52.037 -0.116 0.000 0.656 38 A CB -0.633 18.301 19.000 -0.109 0.000 0.800 38 A HN 0.524 nan 8.150 nan 0.000 0.453 39 S N -1.011 114.615 115.700 -0.124 0.000 2.470 39 S HA -0.012 4.457 4.470 -0.002 0.000 0.225 39 S C 1.734 176.360 174.600 0.044 0.000 1.006 39 S CA 1.207 59.394 58.200 -0.023 0.000 0.934 39 S CB 0.036 63.254 63.200 0.030 0.000 0.778 39 S HN 0.762 nan 8.310 nan 0.000 0.517 40 V N -0.770 119.160 119.914 0.026 0.000 3.379 40 V HA 0.265 4.384 4.120 -0.002 0.000 0.249 40 V C 1.694 177.753 176.094 -0.060 0.000 1.184 40 V CA 0.702 63.023 62.300 0.035 0.000 1.106 40 V CB -0.937 30.950 31.823 0.106 0.000 0.826 40 V HN 0.215 nan 8.190 nan 0.000 0.465 41 N N 2.129 120.775 118.700 -0.090 0.000 2.061 41 N HA -0.077 4.662 4.740 -0.002 0.000 0.193 41 N C -0.578 174.824 175.510 -0.181 0.000 1.030 41 N CA 2.534 55.492 53.050 -0.154 0.000 0.856 41 N CB -1.106 37.307 38.487 -0.123 0.000 1.023 41 N HN 0.410 nan 8.380 nan 0.000 0.424 42 P HA -0.056 nan 4.420 nan 0.000 0.222 42 P C 0.942 178.171 177.300 -0.118 0.000 1.147 42 P CA 0.840 63.873 63.100 -0.111 0.000 0.790 42 P CB 0.010 31.669 31.700 -0.069 0.000 0.780 43 L N -0.835 120.320 121.223 -0.113 0.000 2.362 43 L HA -0.103 4.236 4.340 -0.002 0.000 0.219 43 L C 2.152 178.937 176.870 -0.141 0.000 1.134 43 L CA 1.180 55.972 54.840 -0.079 0.000 0.807 43 L CB -0.735 41.311 42.059 -0.021 0.000 0.927 43 L HN 0.003 nan 8.230 nan 0.000 0.447 44 K N -0.233 119.953 120.400 -0.356 0.000 2.103 44 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 44 K C 2.084 178.556 176.600 -0.213 0.000 1.048 44 K CA 1.807 57.731 56.287 -0.605 0.000 0.930 44 K CB -0.347 31.467 32.500 -1.144 0.000 0.716 44 K HN 0.280 nan 8.250 nan 0.000 0.444 45 T N 0.745 115.200 114.554 -0.166 0.000 2.708 45 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 45 T C 1.972 176.662 174.700 -0.017 0.000 1.037 45 T CA 1.827 63.885 62.100 -0.071 0.000 1.146 45 T CB -0.447 68.376 68.868 -0.074 0.000 0.865 45 T HN 0.266 nan 8.240 nan 0.000 0.435 46 T N 2.031 116.573 114.554 -0.019 0.000 2.720 46 T HA -0.098 4.251 4.350 -0.002 0.000 0.268 46 T C 2.192 176.923 174.700 0.052 0.000 1.037 46 T CA 1.040 63.145 62.100 0.008 0.000 1.144 46 T CB -0.624 68.249 68.868 0.008 0.000 0.864 46 T HN 0.148 nan 8.240 nan 0.000 0.444 47 V N 1.632 121.605 119.914 0.099 0.000 2.295 47 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 47 V C 2.715 178.909 176.094 0.167 0.000 1.049 47 V CA 1.581 63.987 62.300 0.177 0.000 1.024 47 V CB -0.500 31.525 31.823 0.338 0.000 0.648 47 V HN 0.411 nan 8.190 nan 0.000 0.447 48 E N -0.253 120.053 120.200 0.177 0.000 2.110 48 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 48 E C 2.264 178.913 176.600 0.081 0.000 0.988 48 E CA 0.973 57.464 56.400 0.151 0.000 0.804 48 E CB -0.336 29.456 29.700 0.153 0.000 0.745 48 E HN 0.576 nan 8.360 nan 0.000 0.458 49 E N 0.979 121.206 120.200 0.046 0.000 2.077 49 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 49 E C 1.912 178.507 176.600 -0.009 0.000 0.989 49 E CA 1.128 57.529 56.400 0.002 0.000 0.800 49 E CB -0.004 29.680 29.700 -0.026 0.000 0.746 49 E HN 0.132 nan 8.360 nan 0.000 0.452 50 A N 1.340 124.172 122.820 0.019 0.000 1.877 50 A HA -0.126 4.193 4.320 -0.002 0.000 0.216 50 A C 2.497 180.145 177.584 0.107 0.000 1.186 50 A CA 1.323 53.388 52.037 0.047 0.000 0.620 50 A CB -0.770 18.293 19.000 0.104 0.000 0.822 50 A HN 0.310 nan 8.150 nan 0.000 0.443 51 L N 0.625 121.911 121.223 0.105 0.000 2.131 51 L HA -0.170 4.169 4.340 -0.002 0.000 0.210 51 L C 2.923 179.846 176.870 0.088 0.000 1.092 51 L CA 1.476 56.378 54.840 0.104 0.000 0.759 51 L CB -0.575 41.537 42.059 0.088 0.000 0.903 51 L HN 0.636 nan 8.230 nan 0.000 0.435 52 S N 0.253 115.992 115.700 0.065 0.000 2.442 52 S HA -0.175 4.294 4.470 -0.002 0.000 0.236 52 S C 1.898 176.529 174.600 0.052 0.000 1.007 52 S CA 0.774 59.002 58.200 0.047 0.000 0.965 52 S CB -0.240 62.975 63.200 0.026 0.000 0.773 52 S HN 0.461 nan 8.310 nan 0.000 0.504 53 R N 0.516 121.055 120.500 0.065 0.000 2.312 53 R HA 0.359 4.698 4.340 -0.002 0.000 0.205 53 R C 1.476 177.943 176.300 0.278 0.000 0.904 53 R CA 0.380 56.546 56.100 0.110 0.000 1.052 53 R CB -0.173 30.087 30.300 -0.067 0.000 1.014 53 R HN 0.500 nan 8.270 nan 0.000 0.503 54 G N 0.634 109.570 108.800 0.227 0.000 2.176 54 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 54 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 54 G C -0.607 174.463 174.900 0.283 0.000 1.024 54 G CA -0.023 45.202 45.100 0.208 0.000 0.755 54 G HN 0.181 nan 8.290 nan 0.000 0.507 55 W N 0.431 121.741 121.300 0.016 0.000 2.436 55 W HA 0.749 5.410 4.660 0.000 0.000 0.347 55 W C 0.751 177.281 176.519 0.019 0.000 1.136 55 W CA -0.591 56.764 57.345 0.016 0.000 1.286 55 W CB 1.068 30.538 29.460 0.017 0.000 1.253 55 W HN 0.122 nan 8.180 nan 0.000 0.617 56 S N 0.532 116.359 115.700 0.212 0.000 2.672 56 S HA 0.583 5.052 4.470 -0.002 0.000 0.276 56 S C -0.394 174.306 174.600 0.167 0.000 1.207 56 S CA -0.879 57.404 58.200 0.138 0.000 1.002 56 S CB 0.966 64.205 63.200 0.066 0.000 0.998 56 S HN 0.288 nan 8.310 nan 0.000 0.542 57 V N 0.177 120.165 119.914 0.123 0.000 2.547 57 V HA 0.780 4.899 4.120 -0.002 0.000 0.299 57 V C -0.555 175.591 176.094 0.087 0.000 1.040 57 V CA -0.993 61.375 62.300 0.113 0.000 0.913 57 V CB 0.981 32.869 31.823 0.109 0.000 0.992 57 V HN 0.946 nan 8.190 nan 0.000 0.449 58 K N 1.929 122.377 120.400 0.080 0.000 2.395 58 K HA 0.745 5.064 4.320 -0.002 0.000 0.247 58 K C -0.093 176.539 176.600 0.054 0.000 0.973 58 K CA -0.305 56.017 56.287 0.060 0.000 0.828 58 K CB 2.017 34.549 32.500 0.053 0.000 1.272 58 K HN 0.888 nan 8.250 nan 0.000 0.439 59 S N 0.326 116.052 115.700 0.043 0.000 2.584 59 S HA 0.560 5.029 4.470 -0.002 0.000 0.270 59 S C 0.771 175.391 174.600 0.032 0.000 1.346 59 S CA 0.291 58.512 58.200 0.036 0.000 1.018 59 S CB 0.205 63.420 63.200 0.026 0.000 0.899 59 S HN 1.355 nan 8.310 nan 0.000 0.542 60 G N 0.905 109.722 108.800 0.028 0.000 2.615 60 G HA2 0.087 4.046 3.960 -0.002 0.000 0.218 60 G HA3 0.087 4.046 3.960 -0.002 0.000 0.218 60 G C -0.091 174.825 174.900 0.027 0.000 1.339 60 G CA -0.060 45.054 45.100 0.023 0.000 0.884 60 G HN 2.043 nan 8.290 nan 0.000 0.559 61 T N -2.169 112.399 114.554 0.023 0.000 2.949 61 T HA 1.034 5.383 4.350 -0.002 0.000 0.287 61 T C 0.839 175.554 174.700 0.026 0.000 1.034 61 T CA 0.702 62.816 62.100 0.023 0.000 1.018 61 T CB 1.817 70.696 68.868 0.018 0.000 1.135 61 T HN 2.870 nan 8.240 nan 0.000 0.532 62 G N 0.444 109.260 108.800 0.026 0.000 2.302 62 G HA2 0.393 4.352 3.960 -0.002 0.000 0.264 62 G HA3 0.393 4.352 3.960 -0.002 0.000 0.264 62 G C -0.466 174.454 174.900 0.033 0.000 1.335 62 G CA -0.191 44.926 45.100 0.029 0.000 0.982 62 G HN 1.521 nan 8.290 nan 0.000 0.473 63 T N -1.127 113.453 114.554 0.042 0.000 2.940 63 T HA 0.708 5.057 4.350 -0.002 0.000 0.288 63 T C -0.119 174.630 174.700 0.081 0.000 1.033 63 T CA -0.457 61.673 62.100 0.050 0.000 1.033 63 T CB 2.235 71.131 68.868 0.046 0.000 1.079 63 T HN 0.618 nan 8.240 nan 0.000 0.496 64 E N 1.523 121.782 120.200 0.098 0.000 2.480 64 E HA 0.013 4.362 4.350 -0.002 0.000 0.258 64 E C -0.595 176.145 176.600 0.234 0.000 0.984 64 E CA -0.004 56.512 56.400 0.193 0.000 0.930 64 E CB 0.384 30.176 29.700 0.153 0.000 0.936 64 E HN 0.537 nan 8.360 nan 0.000 0.466 65 D N 2.621 123.169 120.400 0.247 0.000 2.428 65 D HA 0.170 4.809 4.640 -0.002 0.000 0.221 65 D C 0.307 176.647 176.300 0.067 0.000 1.123 65 D CA -0.282 53.794 54.000 0.127 0.000 0.869 65 D CB 1.132 41.967 40.800 0.059 0.000 1.032 65 D HN 0.445 nan 8.370 nan 0.000 0.506 66 A N 3.090 125.960 122.820 0.082 0.000 2.119 66 A HA -0.053 4.266 4.320 -0.002 0.000 0.216 66 A C 1.962 179.453 177.584 -0.156 0.000 1.152 66 A CA 0.964 52.991 52.037 -0.017 0.000 0.708 66 A CB -0.102 18.978 19.000 0.134 0.000 0.805 66 A HN 0.573 nan 8.150 nan 0.000 0.460 67 T N 0.090 114.585 114.554 -0.098 0.000 2.732 67 T HA -0.072 4.277 4.350 -0.002 0.000 0.261 67 T C 1.750 176.356 174.700 -0.157 0.000 1.040 67 T CA 1.626 63.665 62.100 -0.102 0.000 1.145 67 T CB -0.111 68.725 68.868 -0.054 0.000 0.866 67 T HN 0.507 nan 8.240 nan 0.000 0.427 68 K N 0.485 120.788 120.400 -0.162 0.000 2.393 68 K HA 0.180 4.499 4.320 -0.002 0.000 0.193 68 K C -0.041 176.381 176.600 -0.297 0.000 1.026 68 K CA -0.030 56.155 56.287 -0.171 0.000 1.064 68 K CB 0.290 32.733 32.500 -0.094 0.000 0.833 68 K HN 0.187 nan 8.250 nan 0.000 0.521 69 K N 2.043 122.120 120.400 -0.538 0.000 3.419 69 K HA -0.194 4.125 4.320 -0.002 0.000 0.272 69 K C -1.241 175.146 176.600 -0.354 0.000 0.973 69 K CA 0.768 56.390 56.287 -1.109 0.000 0.749 69 K CB -1.277 30.357 32.500 -1.443 0.000 1.403 69 K HN 0.352 nan 8.250 nan 0.000 0.456 70 E N 0.375 120.574 120.200 -0.002 0.000 2.199 70 E HA 0.338 4.687 4.350 -0.002 0.000 0.265 70 E C -0.564 176.229 176.600 0.322 0.000 0.882 70 E CA -0.925 55.582 56.400 0.179 0.000 0.759 70 E CB 2.211 31.954 29.700 0.072 0.000 1.148 70 E HN -0.013 nan 8.360 nan 0.000 0.412 71 V N 4.771 124.866 119.914 0.303 0.000 2.370 71 V HA 0.296 4.415 4.120 -0.002 0.000 0.279 71 V C -2.048 174.118 176.094 0.120 0.000 1.029 71 V CA -2.002 60.417 62.300 0.200 0.000 0.870 71 V CB 1.001 32.904 31.823 0.132 0.000 0.984 71 V HN 0.571 nan 8.190 nan 0.000 0.451 72 P HA 0.206 nan 4.420 nan 0.000 0.271 72 P C 0.970 178.302 177.300 0.053 0.000 1.218 72 P CA -0.219 62.920 63.100 0.065 0.000 0.780 72 P CB 1.277 33.008 31.700 0.052 0.000 0.901 73 L N 1.405 122.658 121.223 0.050 0.000 2.127 73 L HA -0.119 4.220 4.340 -0.002 0.000 0.211 73 L C 1.932 178.820 176.870 0.030 0.000 1.089 73 L CA 1.928 56.795 54.840 0.044 0.000 0.757 73 L CB -1.027 41.061 42.059 0.048 0.000 0.899 73 L HN 0.779 nan 8.230 nan 0.000 0.434 74 G N -0.625 108.192 108.800 0.028 0.000 2.176 74 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.232 74 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.232 74 G C -0.008 174.903 174.900 0.019 0.000 0.986 74 G CA 0.083 45.195 45.100 0.020 0.000 0.643 74 G HN 0.186 nan 8.290 nan 0.000 0.522 75 V N 0.816 120.744 119.914 0.024 0.000 2.555 75 V HA 0.856 4.975 4.120 -0.002 0.000 0.302 75 V C 0.626 176.735 176.094 0.026 0.000 1.038 75 V CA 0.077 62.393 62.300 0.027 0.000 0.887 75 V CB 1.526 33.370 31.823 0.035 0.000 0.991 75 V HN 1.516 nan 8.190 nan 0.000 0.434 76 A N 4.844 127.678 122.820 0.024 0.000 2.407 76 A HA 0.627 4.946 4.320 -0.002 0.000 0.248 76 A C 1.476 179.069 177.584 0.015 0.000 1.082 76 A CA 0.408 52.455 52.037 0.017 0.000 0.785 76 A CB 0.733 19.742 19.000 0.016 0.000 1.020 76 A HN 1.836 nan 8.150 nan 0.000 0.489 77 A N 1.287 124.106 122.820 -0.001 0.000 2.024 77 A HA -0.108 4.211 4.320 -0.002 0.000 0.220 77 A C 1.233 178.793 177.584 -0.040 0.000 1.164 77 A CA 1.875 53.897 52.037 -0.025 0.000 0.643 77 A CB -0.347 18.632 19.000 -0.036 0.000 0.806 77 A HN 0.877 nan 8.150 nan 0.000 0.451 78 D N -1.136 119.255 120.400 -0.015 0.000 2.463 78 D HA 0.436 5.075 4.640 -0.002 0.000 0.224 78 D C 1.163 177.483 176.300 0.033 0.000 1.174 78 D CA 0.527 54.524 54.000 -0.005 0.000 0.829 78 D CB -0.238 40.558 40.800 -0.007 0.000 0.993 78 D HN 0.235 nan 8.370 nan 0.000 0.497 79 A N 0.696 123.546 122.820 0.051 0.000 1.940 79 A HA -0.186 4.133 4.320 -0.002 0.000 0.219 79 A C 1.290 178.926 177.584 0.087 0.000 1.176 79 A CA 0.964 53.039 52.037 0.063 0.000 0.631 79 A CB -0.459 18.580 19.000 0.065 0.000 0.814 79 A HN 0.306 nan 8.150 nan 0.000 0.446 80 N N -0.137 118.656 118.700 0.154 0.000 2.446 80 N HA 0.189 4.928 4.740 -0.002 0.000 0.265 80 N C -0.000 175.632 175.510 0.203 0.000 0.975 80 N CA -0.455 52.710 53.050 0.192 0.000 0.928 80 N CB 1.046 39.710 38.487 0.295 0.000 1.160 80 N HN -0.044 nan 8.380 nan 0.000 0.495 81 K N 3.396 123.870 120.400 0.125 0.000 2.555 81 K HA 0.089 4.408 4.320 -0.002 0.000 0.193 81 K C 1.296 177.971 176.600 0.126 0.000 1.032 81 K CA 0.189 56.535 56.287 0.099 0.000 1.004 81 K CB -0.013 32.524 32.500 0.061 0.000 0.804 81 K HN 0.622 nan 8.250 nan 0.000 0.496 82 L N -0.522 120.822 121.223 0.202 0.000 2.465 82 L HA -0.052 4.287 4.340 -0.002 0.000 0.224 82 L C 1.225 178.283 176.870 0.314 0.000 1.145 82 L CA 0.500 55.484 54.840 0.240 0.000 0.834 82 L CB -0.123 42.064 42.059 0.214 0.000 0.944 82 L HN 0.296 nan 8.230 nan 0.000 0.451 83 G N -1.056 107.880 108.800 0.226 0.000 2.399 83 G HA2 0.240 4.199 3.960 -0.002 0.000 0.256 83 G HA3 0.240 4.199 3.960 -0.002 0.000 0.256 83 G C -1.142 173.490 174.900 -0.447 0.000 1.236 83 G CA 0.048 45.063 45.100 -0.143 0.000 0.914 83 G HN -0.055 nan 8.290 nan 0.000 0.482 84 T N -1.351 112.773 114.554 -0.717 0.000 2.876 84 T HA 0.750 5.099 4.350 -0.002 0.000 0.289 84 T C -0.528 173.800 174.700 -0.620 0.000 1.014 84 T CA -0.580 61.215 62.100 -0.509 0.000 0.986 84 T CB 1.854 70.570 68.868 -0.254 0.000 1.021 84 T HN 0.614 nan 8.240 nan 0.000 0.458 85 I N 2.018 122.386 120.570 -0.335 0.000 2.359 85 I HA 0.682 4.851 4.170 -0.002 0.000 0.294 85 I C 0.258 176.328 176.117 -0.078 0.000 0.987 85 I CA -0.826 60.379 61.300 -0.159 0.000 1.225 85 I CB 1.493 39.487 38.000 -0.010 0.000 1.366 85 I HN 0.997 nan 8.210 nan 0.000 0.466 86 A N 6.218 129.018 122.820 -0.034 0.000 2.475 86 A HA 0.819 5.138 4.320 -0.002 0.000 0.301 86 A C -1.597 176.007 177.584 0.032 0.000 1.059 86 A CA -0.513 51.520 52.037 -0.006 0.000 0.710 86 A CB 1.802 20.791 19.000 -0.019 0.000 1.288 86 A HN 0.586 nan 8.150 nan 0.000 0.408 87 L N 0.948 122.193 121.223 0.037 0.000 2.329 87 L HA 0.769 5.108 4.340 -0.002 0.000 0.279 87 L C -0.557 176.337 176.870 0.041 0.000 1.014 87 L CA -0.009 54.863 54.840 0.055 0.000 0.814 87 L CB 1.399 43.495 42.059 0.060 0.000 1.257 87 L HN 0.673 nan 8.230 nan 0.000 0.424 88 K N 6.071 126.497 120.400 0.043 0.000 2.501 88 K HA 0.540 4.859 4.320 -0.002 0.000 0.252 88 K C -2.683 173.930 176.600 0.022 0.000 0.934 88 K CA -1.709 54.594 56.287 0.027 0.000 0.797 88 K CB 2.257 34.770 32.500 0.021 0.000 1.270 88 K HN 0.395 nan 8.250 nan 0.000 0.431 89 P HA 0.071 nan 4.420 nan 0.000 0.274 89 P C -1.046 176.267 177.300 0.022 0.000 1.256 89 P CA -0.062 63.046 63.100 0.013 0.000 0.795 89 P CB 0.581 32.285 31.700 0.006 0.000 1.038 90 D N 0.610 121.021 120.400 0.019 0.000 2.476 90 D HA 0.331 4.970 4.640 -0.002 0.000 0.251 90 D C -2.155 174.156 176.300 0.017 0.000 1.291 90 D CA -1.871 52.142 54.000 0.023 0.000 0.939 90 D CB 0.404 41.217 40.800 0.022 0.000 1.221 90 D HN 0.177 nan 8.370 nan 0.000 0.567 91 P HA 0.620 nan 4.420 nan 0.000 0.276 91 P C -1.244 176.072 177.300 0.027 0.000 1.261 91 P CA -0.762 62.355 63.100 0.029 0.000 0.800 91 P CB 1.184 32.900 31.700 0.026 0.000 1.066 92 A N 0.859 123.702 122.820 0.039 0.000 2.343 92 A HA 0.463 4.782 4.320 -0.002 0.000 0.308 92 A C 0.157 177.766 177.584 0.041 0.000 1.092 92 A CA -0.500 51.557 52.037 0.034 0.000 0.751 92 A CB 0.883 19.906 19.000 0.038 0.000 1.203 92 A HN 0.609 nan 8.150 nan 0.000 0.452 93 D N 1.195 121.611 120.400 0.027 0.000 2.398 93 D HA 0.304 4.943 4.640 -0.002 0.000 0.210 93 D C 1.069 177.386 176.300 0.028 0.000 1.094 93 D CA 0.771 54.790 54.000 0.032 0.000 0.839 93 D CB 0.215 41.024 40.800 0.016 0.000 0.963 93 D HN 1.438 nan 8.370 nan 0.000 0.506 94 G N 0.392 109.200 108.800 0.014 0.000 2.199 94 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.254 94 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.254 94 G C 1.129 176.017 174.900 -0.019 0.000 0.982 94 G CA 0.785 45.884 45.100 -0.003 0.000 0.632 94 G HN 0.663 nan 8.290 nan 0.000 0.529 95 T N -2.337 112.209 114.554 -0.014 0.000 3.107 95 T HA 0.725 5.074 4.350 -0.002 0.000 0.249 95 T C 0.795 175.479 174.700 -0.026 0.000 1.096 95 T CA 1.328 63.417 62.100 -0.018 0.000 1.012 95 T CB 0.586 69.448 68.868 -0.011 0.000 0.977 95 T HN 1.800 nan 8.240 nan 0.000 0.527 96 A N 0.627 123.427 122.820 -0.033 0.000 2.527 96 A HA 0.638 4.957 4.320 -0.002 0.000 0.293 96 A C -1.244 176.302 177.584 -0.062 0.000 1.117 96 A CA -0.929 51.084 52.037 -0.039 0.000 0.723 96 A CB 0.988 19.972 19.000 -0.027 0.000 1.313 96 A HN 0.222 nan 8.150 nan 0.000 0.411 97 D N 0.521 120.880 120.400 -0.068 0.000 2.472 97 D HA 0.321 4.960 4.640 -0.002 0.000 0.237 97 D C -0.308 175.939 176.300 -0.089 0.000 1.141 97 D CA 1.148 55.090 54.000 -0.098 0.000 0.875 97 D CB 0.441 41.194 40.800 -0.078 0.000 1.192 97 D HN 0.379 nan 8.370 nan 0.000 0.450 98 I N 1.039 121.526 120.570 -0.138 0.000 2.474 98 I HA 0.245 4.414 4.170 -0.002 0.000 0.294 98 I C 0.339 176.425 176.117 -0.053 0.000 1.005 98 I CA -0.612 60.637 61.300 -0.085 0.000 1.113 98 I CB 1.970 39.913 38.000 -0.095 0.000 1.289 98 I HN 0.266 nan 8.210 nan 0.000 0.436 99 T N 4.311 118.883 114.554 0.031 0.000 2.863 99 T HA 0.726 5.075 4.350 -0.002 0.000 0.285 99 T C -0.720 174.065 174.700 0.143 0.000 1.009 99 T CA -0.804 61.351 62.100 0.092 0.000 0.989 99 T CB 1.530 70.437 68.868 0.065 0.000 1.004 99 T HN 0.319 nan 8.240 nan 0.000 0.455 100 L N 3.324 124.672 121.223 0.208 0.000 2.305 100 L HA 0.607 4.946 4.340 -0.002 0.000 0.284 100 L C 0.423 177.381 176.870 0.147 0.000 1.013 100 L CA -0.803 54.142 54.840 0.176 0.000 0.819 100 L CB 1.918 44.097 42.059 0.201 0.000 1.227 100 L HN 0.998 nan 8.230 nan 0.000 0.417 101 T N -0.727 113.891 114.554 0.108 0.000 2.856 101 T HA 0.574 4.923 4.350 -0.002 0.000 0.283 101 T C -0.822 173.944 174.700 0.109 0.000 1.008 101 T CA -0.559 61.603 62.100 0.104 0.000 0.997 101 T CB 1.946 70.849 68.868 0.058 0.000 0.992 101 T HN 0.220 nan 8.240 nan 0.000 0.454 102 F N 2.163 122.133 119.950 0.033 0.000 2.403 102 F HA 0.488 5.014 4.527 -0.001 0.000 0.355 102 F C -0.133 175.681 175.800 0.023 0.000 1.119 102 F CA -0.490 57.524 58.000 0.024 0.000 1.007 102 F CB 1.381 40.392 39.000 0.018 0.000 1.194 102 F HN 0.678 nan 8.300 nan 0.000 0.443 103 T N 7.501 121.910 114.554 -0.241 0.000 2.743 103 T HA 0.271 4.620 4.350 -0.002 0.000 0.292 103 T C 0.571 175.224 174.700 -0.079 0.000 0.972 103 T CA -0.437 61.611 62.100 -0.088 0.000 0.967 103 T CB 0.678 69.477 68.868 -0.115 0.000 0.926 103 T HN 0.530 nan 8.240 nan 0.000 0.459 104 M N 3.008 122.677 119.600 0.115 0.000 3.709 104 M HA 0.214 4.693 4.480 -0.002 0.000 0.202 104 M C 1.833 178.184 176.300 0.086 0.000 1.360 104 M CA -0.389 55.028 55.300 0.195 0.000 1.600 104 M CB -0.077 32.652 32.600 0.214 0.000 1.061 104 M HN 0.799 nan 8.290 nan 0.000 0.575 105 G N 0.122 108.936 108.800 0.023 0.000 2.509 105 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.218 105 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.218 105 G C 1.300 176.215 174.900 0.024 0.000 1.124 105 G CA 0.653 45.759 45.100 0.010 0.000 0.776 105 G HN 0.686 nan 8.290 nan 0.000 0.547 106 G N -0.203 108.626 108.800 0.050 0.000 3.042 106 G HA2 0.482 4.441 3.960 -0.002 0.000 0.212 106 G HA3 0.482 4.441 3.960 -0.002 0.000 0.212 106 G C 0.702 175.636 174.900 0.056 0.000 1.166 106 G CA 0.682 45.813 45.100 0.053 0.000 0.767 106 G HN 0.636 nan 8.290 nan 0.000 0.546 107 A N -0.020 122.835 122.820 0.059 0.000 2.272 107 A HA 0.733 5.052 4.320 -0.002 0.000 0.275 107 A C 1.115 178.703 177.584 0.006 0.000 1.096 107 A CA 0.204 52.264 52.037 0.039 0.000 0.822 107 A CB 0.131 19.156 19.000 0.041 0.000 1.088 107 A HN 0.468 nan 8.150 nan 0.000 0.495 108 G N -0.965 107.822 108.800 -0.022 0.000 2.683 108 G HA2 0.396 4.355 3.960 -0.002 0.000 0.260 108 G HA3 0.396 4.355 3.960 -0.002 0.000 0.260 108 G C -1.712 173.160 174.900 -0.046 0.000 1.238 108 G CA -0.531 44.540 45.100 -0.048 0.000 0.934 108 G HN 0.425 nan 8.290 nan 0.000 0.534 109 P HA -0.076 nan 4.420 nan 0.000 0.218 109 P C 1.817 179.102 177.300 -0.024 0.000 1.148 109 P CA 1.141 64.223 63.100 -0.029 0.000 0.822 109 P CB 0.213 31.897 31.700 -0.026 0.000 0.784 110 K N -0.854 119.514 120.400 -0.054 0.000 2.097 110 K HA -0.013 4.306 4.320 -0.002 0.000 0.205 110 K C 1.350 177.935 176.600 -0.025 0.000 1.050 110 K CA 1.065 57.328 56.287 -0.039 0.000 0.938 110 K CB -0.577 31.843 32.500 -0.132 0.000 0.718 110 K HN 0.201 nan 8.250 nan 0.000 0.442 111 N N 0.732 119.397 118.700 -0.058 0.000 2.220 111 N HA -0.029 4.710 4.740 -0.002 0.000 0.195 111 N C 0.221 175.743 175.510 0.020 0.000 1.123 111 N CA 0.045 53.086 53.050 -0.014 0.000 0.874 111 N CB 0.631 39.094 38.487 -0.040 0.000 0.995 111 N HN 0.145 nan 8.380 nan 0.000 0.498 112 K N 0.530 120.937 120.400 0.011 0.000 2.448 112 K HA 0.154 4.473 4.320 -0.002 0.000 0.278 112 K C 0.929 177.546 176.600 0.028 0.000 1.009 112 K CA 1.008 57.309 56.287 0.022 0.000 0.995 112 K CB 0.180 32.686 32.500 0.011 0.000 0.917 112 K HN 0.225 nan 8.250 nan 0.000 0.481 113 G N 2.556 111.375 108.800 0.032 0.000 2.162 113 G HA2 -0.215 3.744 3.960 -0.002 0.000 0.260 113 G HA3 -0.215 3.744 3.960 -0.002 0.000 0.260 113 G C -0.314 174.610 174.900 0.040 0.000 0.976 113 G CA 0.201 45.319 45.100 0.029 0.000 0.655 113 G HN 0.509 nan 8.290 nan 0.000 0.533 114 K N -0.058 120.376 120.400 0.056 0.000 2.098 114 K HA 0.800 5.119 4.320 -0.002 0.000 0.258 114 K C 0.226 176.879 176.600 0.089 0.000 0.973 114 K CA -0.704 55.624 56.287 0.070 0.000 0.898 114 K CB 1.703 34.249 32.500 0.077 0.000 1.057 114 K HN 0.291 nan 8.250 nan 0.000 0.447 115 I N 2.510 123.133 120.570 0.089 0.000 2.499 115 I HA 0.361 4.530 4.170 -0.002 0.000 0.288 115 I C -0.336 175.847 176.117 0.111 0.000 1.048 115 I CA -0.703 60.658 61.300 0.101 0.000 1.062 115 I CB 1.683 39.724 38.000 0.068 0.000 1.238 115 I HN 0.303 nan 8.210 nan 0.000 0.426 116 I N 5.081 125.740 120.570 0.148 0.000 2.331 116 I HA 0.343 4.512 4.170 -0.002 0.000 0.292 116 I C -0.248 175.948 176.117 0.132 0.000 0.998 116 I CA -0.083 61.294 61.300 0.129 0.000 1.267 116 I CB 1.648 39.721 38.000 0.122 0.000 1.386 116 I HN 0.504 nan 8.210 nan 0.000 0.476 117 T N 7.300 121.921 114.554 0.111 0.000 2.812 117 T HA 0.519 4.868 4.350 -0.002 0.000 0.282 117 T C -0.276 174.507 174.700 0.139 0.000 0.990 117 T CA -0.523 61.647 62.100 0.116 0.000 0.960 117 T CB 1.024 69.946 68.868 0.091 0.000 0.948 117 T HN 0.267 nan 8.240 nan 0.000 0.438 118 L N 3.537 124.872 121.223 0.187 0.000 2.272 118 L HA 0.494 4.833 4.340 -0.002 0.000 0.289 118 L C 0.184 177.257 176.870 0.339 0.000 1.032 118 L CA -0.689 54.325 54.840 0.291 0.000 0.810 118 L CB 1.006 43.249 42.059 0.306 0.000 1.205 118 L HN 0.565 nan 8.230 nan 0.000 0.422 119 T N 3.099 117.802 114.554 0.249 0.000 2.770 119 T HA 0.325 4.674 4.350 -0.002 0.000 0.283 119 T C -0.111 174.476 174.700 -0.189 0.000 0.988 119 T CA -0.528 61.597 62.100 0.042 0.000 0.957 119 T CB 1.564 70.440 68.868 0.013 0.000 0.930 119 T HN 0.442 nan 8.240 nan 0.000 0.443 120 R N 3.199 123.322 120.500 -0.628 0.000 2.215 120 R HA 0.319 4.658 4.340 -0.002 0.000 0.337 120 R C -0.128 175.870 176.300 -0.503 0.000 1.010 120 R CA -0.512 54.954 56.100 -1.056 0.000 0.871 120 R CB 0.268 29.495 30.300 -1.789 0.000 1.134 120 R HN 0.727 nan 8.270 nan 0.000 0.477 121 T N 1.896 116.246 114.554 -0.340 0.000 2.814 121 T HA 0.187 4.536 4.350 -0.002 0.000 0.297 121 T C 1.404 175.992 174.700 -0.186 0.000 0.956 121 T CA -0.332 61.649 62.100 -0.199 0.000 1.123 121 T CB 1.738 70.533 68.868 -0.122 0.000 0.902 121 T HN 0.619 nan 8.240 nan 0.000 0.528 122 A N 3.016 125.751 122.820 -0.141 0.000 2.015 122 A HA 0.235 4.554 4.320 -0.002 0.000 0.219 122 A C 2.498 180.037 177.584 -0.076 0.000 1.163 122 A CA 1.140 53.112 52.037 -0.109 0.000 0.646 122 A CB -1.026 17.926 19.000 -0.080 0.000 0.806 122 A HN 1.084 nan 8.150 nan 0.000 0.448 123 A N 0.520 123.301 122.820 -0.066 0.000 2.015 123 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 123 A C 1.463 179.023 177.584 -0.041 0.000 1.163 123 A CA 1.871 53.881 52.037 -0.045 0.000 0.646 123 A CB -0.257 18.721 19.000 -0.037 0.000 0.806 123 A HN 0.636 nan 8.150 nan 0.000 0.448 124 D N -4.357 116.011 120.400 -0.053 0.000 2.520 124 D HA 0.274 4.913 4.640 -0.002 0.000 0.223 124 D C 1.027 177.299 176.300 -0.048 0.000 1.186 124 D CA 0.718 54.694 54.000 -0.040 0.000 0.821 124 D CB -0.756 40.026 40.800 -0.030 0.000 1.072 124 D HN 0.699 nan 8.370 nan 0.000 0.518 125 G N 0.812 109.559 108.800 -0.088 0.000 2.179 125 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.257 125 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.257 125 G C -0.064 174.760 174.900 -0.125 0.000 1.010 125 G CA 0.669 45.703 45.100 -0.111 0.000 0.736 125 G HN 0.418 nan 8.290 nan 0.000 0.513 126 L N -1.522 119.621 121.223 -0.134 0.000 2.360 126 L HA 0.733 5.072 4.340 -0.002 0.000 0.271 126 L C 0.281 177.062 176.870 -0.148 0.000 1.057 126 L CA -1.171 53.640 54.840 -0.048 0.000 0.803 126 L CB 0.975 43.038 42.059 0.006 0.000 1.207 126 L HN 0.137 nan 8.230 nan 0.000 0.445 127 W N 2.039 123.346 121.300 0.011 0.000 2.551 127 W HA 0.546 5.205 4.660 -0.002 0.000 0.330 127 W C -0.229 176.298 176.519 0.012 0.000 1.063 127 W CA -0.423 56.930 57.345 0.013 0.000 1.222 127 W CB 1.588 31.056 29.460 0.013 0.000 1.349 127 W HN 0.330 nan 8.180 nan 0.000 0.536 128 K N 1.368 121.925 120.400 0.260 0.000 2.443 128 K HA 0.835 5.154 4.320 -0.002 0.000 0.251 128 K C -1.563 175.144 176.600 0.179 0.000 0.972 128 K CA -0.906 55.484 56.287 0.170 0.000 0.833 128 K CB 1.971 34.528 32.500 0.094 0.000 1.317 128 K HN 0.453 nan 8.250 nan 0.000 0.441 129 C N 2.221 121.594 119.300 0.122 0.000 2.340 129 C HA 0.703 5.162 4.460 -0.002 0.000 0.323 129 C C -0.651 174.385 174.990 0.078 0.000 1.260 129 C CA 0.172 59.252 59.018 0.103 0.000 1.464 129 C CB 0.238 28.024 27.740 0.077 0.000 2.156 129 C HN 0.876 nan 8.230 nan 0.000 0.476 130 T N 2.351 116.951 114.554 0.078 0.000 2.907 130 T HA 0.788 5.137 4.350 -0.002 0.000 0.292 130 T C -0.609 174.130 174.700 0.066 0.000 1.043 130 T CA -0.521 61.617 62.100 0.063 0.000 1.003 130 T CB 1.738 70.639 68.868 0.055 0.000 1.084 130 T HN 0.896 nan 8.240 nan 0.000 0.483 131 S N 0.224 115.960 115.700 0.060 0.000 2.540 131 S HA 0.479 4.948 4.470 -0.002 0.000 0.275 131 S C -0.753 173.883 174.600 0.060 0.000 1.123 131 S CA -0.619 57.621 58.200 0.067 0.000 0.907 131 S CB 1.529 64.771 63.200 0.070 0.000 1.081 131 S HN 0.911 nan 8.310 nan 0.000 0.476 132 D N 2.321 122.759 120.400 0.064 0.000 2.368 132 D HA 0.136 4.775 4.640 -0.002 0.000 0.218 132 D C 0.361 176.702 176.300 0.068 0.000 1.112 132 D CA -0.085 53.949 54.000 0.058 0.000 0.834 132 D CB -0.118 40.712 40.800 0.050 0.000 0.953 132 D HN 0.533 nan 8.370 nan 0.000 0.505 133 Q N 0.639 120.490 119.800 0.085 0.000 2.524 133 Q HA 0.089 4.428 4.340 -0.002 0.000 0.246 133 Q C -0.249 175.818 176.000 0.112 0.000 1.063 133 Q CA -0.098 55.774 55.803 0.114 0.000 0.945 133 Q CB 0.494 29.321 28.738 0.148 0.000 1.292 133 Q HN 0.179 nan 8.270 nan 0.000 0.518 134 D N 1.770 122.263 120.400 0.155 0.000 2.488 134 D HA -0.091 4.548 4.640 -0.002 0.000 0.238 134 D C 1.011 177.337 176.300 0.044 0.000 1.138 134 D CA 0.335 54.400 54.000 0.108 0.000 0.873 134 D CB 0.589 41.486 40.800 0.162 0.000 1.183 134 D HN 0.571 nan 8.370 nan 0.000 0.458 135 E N 1.487 121.676 120.200 -0.018 0.000 2.204 135 E HA -0.304 4.045 4.350 -0.002 0.000 0.195 135 E C 1.494 178.023 176.600 -0.118 0.000 0.990 135 E CA 0.764 57.139 56.400 -0.040 0.000 0.821 135 E CB -0.139 29.541 29.700 -0.034 0.000 0.750 135 E HN 0.544 nan 8.360 nan 0.000 0.477 136 Q N 0.046 119.683 119.800 -0.272 0.000 2.248 136 Q HA -0.165 4.174 4.340 -0.002 0.000 0.208 136 Q C 0.637 176.297 176.000 -0.567 0.000 0.984 136 Q CA 1.473 56.959 55.803 -0.529 0.000 0.875 136 Q CB -0.004 28.195 28.738 -0.898 0.000 0.910 136 Q HN 0.396 nan 8.270 nan 0.000 0.433 137 F N -0.404 119.554 119.950 0.014 0.000 2.661 137 F HA 0.349 4.875 4.527 -0.002 0.000 0.306 137 F C 0.137 175.944 175.800 0.011 0.000 1.094 137 F CA -0.607 57.401 58.000 0.014 0.000 1.254 137 F CB 0.458 39.469 39.000 0.019 0.000 1.040 137 F HN -0.094 nan 8.300 nan 0.000 0.562 138 I N 3.780 124.422 120.570 0.120 0.000 2.598 138 I HA 0.077 4.246 4.170 -0.002 0.000 0.284 138 I C -1.859 174.295 176.117 0.061 0.000 1.140 138 I CA -1.615 59.734 61.300 0.082 0.000 1.420 138 I CB 0.299 38.328 38.000 0.049 0.000 1.387 138 I HN -0.164 nan 8.210 nan 0.000 0.553 139 P HA 0.024 nan 4.420 nan 0.000 0.272 139 P C -0.544 176.768 177.300 0.020 0.000 1.230 139 P CA -0.613 62.506 63.100 0.031 0.000 0.788 139 P CB 0.455 32.162 31.700 0.013 0.000 0.949 140 K N 1.244 121.651 120.400 0.011 0.000 2.491 140 K HA 0.117 4.436 4.320 -0.002 0.000 0.279 140 K C 1.022 177.625 176.600 0.006 0.000 1.026 140 K CA 1.159 57.449 56.287 0.006 0.000 1.070 140 K CB -0.930 31.570 32.500 -0.000 0.000 0.887 140 K HN 0.793 nan 8.250 nan 0.000 0.481 141 G N 2.561 111.368 108.800 0.011 0.000 2.194 141 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.236 141 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.236 141 G C 0.014 174.929 174.900 0.027 0.000 0.987 141 G CA 0.034 45.144 45.100 0.016 0.000 0.635 141 G HN 0.775 nan 8.290 nan 0.000 0.520 142 C N 1.836 121.152 119.300 0.027 0.000 2.391 142 C HA 0.927 5.386 4.460 -0.002 0.000 0.339 142 C C 0.932 175.942 174.990 0.033 0.000 1.205 142 C CA 0.567 59.606 59.018 0.037 0.000 1.937 142 C CB 1.257 29.021 27.740 0.039 0.000 2.341 142 C HN 1.333 nan 8.230 nan 0.000 0.516 143 S N 5.383 121.105 115.700 0.036 0.000 2.715 143 S HA 0.693 5.162 4.470 -0.002 0.000 0.307 143 S C -0.316 174.304 174.600 0.033 0.000 1.119 143 S CA -0.762 57.456 58.200 0.030 0.000 0.937 143 S CB 1.017 64.234 63.200 0.028 0.000 1.150 143 S HN 0.890 nan 8.310 nan 0.000 0.521 144 R N 0.000 120.516 120.500 0.027 0.000 2.786 144 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 144 R CA 0.000 56.117 56.100 0.028 0.000 0.921 144 R CB 0.000 30.313 30.300 0.021 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535