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 3glv_1_B DATA FIRST_RESID 0 DATA SEQUENCE GMIRVMATGV FDILHLGHIH YLKESKKLGD ELVVVVARDS TARNNGKIPI DATA SEQUENCE FDENSRLALI SELKVVDRAI LGHEGDMMKT VIEVKPDIIT LGYDQKFDEA DATA SEQUENCE ELQSKINKLG ITVKIVRISK YD 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 0 G C 0.000 174.892 174.900 -0.013 0.000 0.946 0 G CA 0.000 45.094 45.100 -0.011 0.000 0.502 1 M N -1.061 118.531 119.600 -0.014 0.000 2.643 1 M HA 0.618 5.098 4.480 -0.001 0.000 0.276 1 M C -1.805 174.484 176.300 -0.018 0.000 1.200 1 M CA -1.055 54.235 55.300 -0.017 0.000 0.863 1 M CB 1.571 34.159 32.600 -0.019 0.000 1.711 1 M HN -0.110 nan 8.290 nan 0.000 0.492 2 I N 2.367 122.925 120.570 -0.020 0.000 2.337 2 I HA 0.371 4.540 4.170 -0.001 0.000 0.291 2 I C 0.000 176.101 176.117 -0.026 0.000 1.046 2 I CA -0.273 61.014 61.300 -0.021 0.000 1.324 2 I CB 0.762 38.749 38.000 -0.021 0.000 1.409 2 I HN 0.674 nan 8.210 nan 0.000 0.494 3 R N 6.226 126.711 120.500 -0.025 0.000 2.294 3 R HA 0.603 4.943 4.340 -0.001 0.000 0.319 3 R C -1.488 174.793 176.300 -0.032 0.000 0.984 3 R CA -0.481 55.602 56.100 -0.029 0.000 0.861 3 R CB 1.370 31.656 30.300 -0.024 0.000 1.104 3 R HN 0.449 nan 8.270 nan 0.000 0.451 4 V N 6.262 126.152 119.914 -0.042 0.000 2.417 4 V HA 0.368 4.488 4.120 -0.001 0.000 0.291 4 V C -0.027 176.039 176.094 -0.048 0.000 1.024 4 V CA -0.675 61.596 62.300 -0.048 0.000 0.861 4 V CB 1.574 33.358 31.823 -0.066 0.000 0.985 4 V HN 0.826 nan 8.190 nan 0.000 0.436 5 M N 4.672 124.252 119.600 -0.033 0.000 2.149 5 M HA 0.776 5.255 4.480 -0.001 0.000 0.342 5 M C -0.318 175.986 176.300 0.007 0.000 1.068 5 M CA -0.332 54.959 55.300 -0.016 0.000 0.991 5 M CB 1.278 33.873 32.600 -0.008 0.000 1.596 5 M HN 0.798 nan 8.290 nan 0.000 0.439 6 A N 3.009 125.845 122.820 0.026 0.000 2.354 6 A HA 0.962 5.281 4.320 -0.001 0.000 0.321 6 A C -0.535 177.207 177.584 0.262 0.000 1.125 6 A CA -0.487 51.636 52.037 0.143 0.000 0.799 6 A CB 1.534 20.492 19.000 -0.070 0.000 1.293 6 A HN 0.801 nan 8.150 nan 0.000 0.452 7 T N -2.192 112.621 114.554 0.432 0.000 2.864 7 T HA 0.909 5.258 4.350 -0.001 0.000 0.299 7 T C -0.105 174.773 174.700 0.296 0.000 1.166 7 T CA -0.083 62.219 62.100 0.337 0.000 1.007 7 T CB 1.579 70.560 68.868 0.188 0.000 1.219 7 T HN 2.477 nan 8.240 nan 0.000 0.506 8 G N -0.322 108.566 108.800 0.147 0.000 2.327 8 G HA2 0.404 4.363 3.960 -0.001 0.000 0.291 8 G HA3 0.404 4.363 3.960 -0.001 0.000 0.291 8 G C -0.138 174.595 174.900 -0.278 0.000 1.290 8 G CA -0.007 44.895 45.100 -0.331 0.000 0.857 8 G HN 0.963 nan 8.290 nan 0.000 0.520 9 V N -0.496 119.173 119.914 -0.409 0.000 2.492 9 V HA 0.239 4.358 4.120 -0.001 0.000 0.241 9 V C 1.388 177.477 176.094 -0.010 0.000 1.041 9 V CA 1.596 63.829 62.300 -0.112 0.000 1.057 9 V CB -1.130 30.663 31.823 -0.050 0.000 0.711 9 V HN 1.057 nan 8.190 nan 0.000 0.468 10 F N 1.073 121.007 119.950 -0.026 0.000 2.983 10 F HA -0.233 4.294 4.527 -0.000 0.000 0.288 10 F C 1.115 176.940 175.800 0.041 0.000 0.980 10 F CA 0.806 58.696 58.000 -0.184 0.000 0.965 10 F CB -2.084 36.721 39.000 -0.324 0.000 0.967 10 F HN 0.221 nan 8.300 nan 0.000 0.800 11 D N 0.826 121.388 120.400 0.271 0.000 2.084 11 D HA -0.005 4.635 4.640 -0.001 0.000 0.199 11 D C 0.994 177.546 176.300 0.420 0.000 0.981 11 D CA 1.352 55.547 54.000 0.325 0.000 0.841 11 D CB 0.272 41.225 40.800 0.254 0.000 0.997 11 D HN 0.188 nan 8.370 nan 0.000 0.454 12 I N 2.573 123.393 120.570 0.416 0.000 2.306 12 I HA 0.174 4.343 4.170 -0.001 0.000 0.288 12 I C 0.093 176.521 176.117 0.519 0.000 1.036 12 I CA -0.478 61.064 61.300 0.403 0.000 1.221 12 I CB 0.757 38.927 38.000 0.283 0.000 1.385 12 I HN 0.107 nan 8.210 nan 0.000 0.472 13 L N 7.572 129.036 121.223 0.403 0.000 2.490 13 L HA 0.150 4.490 4.340 -0.001 0.000 0.274 13 L C 0.370 177.484 176.870 0.407 0.000 1.201 13 L CA 0.431 55.548 54.840 0.463 0.000 0.869 13 L CB 0.180 42.362 42.059 0.205 0.000 1.123 13 L HN 0.653 nan 8.230 nan 0.000 0.484 14 H N 2.413 121.630 119.070 0.245 0.000 2.981 14 H HA 0.158 4.713 4.556 -0.001 0.000 0.327 14 H C 0.041 175.374 175.328 0.008 0.000 1.342 14 H CA -0.995 55.087 56.048 0.056 0.000 1.123 14 H CB 1.105 30.850 29.762 -0.028 0.000 1.851 14 H HN 0.266 nan 8.280 nan 0.000 0.531 15 L N 0.942 122.173 121.223 0.014 0.000 2.191 15 L HA -0.055 4.285 4.340 -0.001 0.000 0.212 15 L C 2.554 179.132 176.870 -0.486 0.000 1.103 15 L CA 2.065 56.781 54.840 -0.207 0.000 0.769 15 L CB -1.638 40.326 42.059 -0.159 0.000 0.908 15 L HN 0.971 nan 8.230 nan 0.000 0.438 16 G N -1.153 107.487 108.800 -0.266 0.000 2.442 16 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.219 16 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.219 16 G C 1.429 176.250 174.900 -0.132 0.000 1.141 16 G CA 0.782 45.786 45.100 -0.160 0.000 0.763 16 G HN 0.455 nan 8.290 nan 0.000 0.554 17 H N -0.152 118.699 119.070 -0.365 0.000 2.321 17 H HA -0.039 4.517 4.556 -0.001 0.000 0.300 17 H C 2.648 178.006 175.328 0.050 0.000 1.087 17 H CA 0.873 56.901 56.048 -0.033 0.000 1.319 17 H CB 0.103 29.849 29.762 -0.028 0.000 1.379 17 H HN 0.193 nan 8.280 nan 0.000 0.501 18 I N 0.408 121.006 120.570 0.046 0.000 2.163 18 I HA -0.282 3.887 4.170 -0.001 0.000 0.243 18 I C 2.414 178.515 176.117 -0.027 0.000 1.085 18 I CA 1.689 62.976 61.300 -0.022 0.000 1.347 18 I CB -1.231 36.719 38.000 -0.083 0.000 1.044 18 I HN 0.401 nan 8.210 nan 0.000 0.408 19 H N 0.579 119.538 119.070 -0.185 0.000 2.319 19 H HA -0.300 4.255 4.556 -0.001 0.000 0.299 19 H C 2.346 177.712 175.328 0.063 0.000 1.092 19 H CA 2.348 58.335 56.048 -0.101 0.000 1.302 19 H CB -0.507 29.149 29.762 -0.178 0.000 1.373 19 H HN 0.309 nan 8.280 nan 0.000 0.497 20 Y N 0.708 121.014 120.300 0.010 0.000 2.145 20 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 20 Y C 2.153 178.044 175.900 -0.014 0.000 1.145 20 Y CA 1.931 60.047 58.100 0.027 0.000 1.148 20 Y CB -0.538 38.042 38.460 0.199 0.000 0.981 20 Y HN 0.269 nan 8.280 nan 0.000 0.507 21 L N -0.096 121.038 121.223 -0.148 0.000 2.093 21 L HA -0.183 4.157 4.340 -0.001 0.000 0.208 21 L C 2.490 179.218 176.870 -0.236 0.000 1.085 21 L CA 1.566 56.240 54.840 -0.277 0.000 0.755 21 L CB -0.537 41.428 42.059 -0.157 0.000 0.904 21 L HN 0.116 nan 8.230 nan 0.000 0.435 22 K N -0.251 120.045 120.400 -0.174 0.000 2.062 22 K HA -0.119 4.200 4.320 -0.001 0.000 0.205 22 K C 2.043 178.544 176.600 -0.165 0.000 1.051 22 K CA 0.853 57.053 56.287 -0.145 0.000 0.941 22 K CB 0.052 32.491 32.500 -0.100 0.000 0.719 22 K HN 0.195 nan 8.250 nan 0.000 0.440 23 E N 0.478 120.540 120.200 -0.230 0.000 2.204 23 E HA -0.107 4.242 4.350 -0.001 0.000 0.195 23 E C 1.955 178.453 176.600 -0.170 0.000 0.990 23 E CA 0.887 57.164 56.400 -0.205 0.000 0.821 23 E CB 0.009 29.539 29.700 -0.283 0.000 0.750 23 E HN 0.142 nan 8.360 nan 0.000 0.477 24 S N 0.907 116.464 115.700 -0.238 0.000 2.362 24 S HA -0.108 4.362 4.470 -0.001 0.000 0.221 24 S C 1.896 176.403 174.600 -0.155 0.000 1.032 24 S CA 1.129 59.193 58.200 -0.228 0.000 0.973 24 S CB -0.026 62.945 63.200 -0.382 0.000 0.849 24 S HN 0.061 nan 8.310 nan 0.000 0.465 25 K N 2.012 122.320 120.400 -0.154 0.000 2.103 25 K HA -0.013 4.306 4.320 -0.001 0.000 0.207 25 K C 1.724 178.275 176.600 -0.082 0.000 1.048 25 K CA 1.462 57.683 56.287 -0.111 0.000 0.930 25 K CB -0.272 32.164 32.500 -0.108 0.000 0.716 25 K HN 0.142 nan 8.250 nan 0.000 0.444 26 K N 0.000 120.352 120.400 -0.081 0.000 2.211 26 K HA -0.067 4.252 4.320 -0.001 0.000 0.204 26 K C 1.668 178.240 176.600 -0.047 0.000 1.047 26 K CA 1.346 57.599 56.287 -0.057 0.000 0.935 26 K CB -0.112 32.357 32.500 -0.051 0.000 0.728 26 K HN 0.169 nan 8.250 nan 0.000 0.452 27 L N -0.820 120.371 121.223 -0.053 0.000 2.478 27 L HA 0.036 4.375 4.340 -0.001 0.000 0.223 27 L C 1.281 178.130 176.870 -0.035 0.000 1.140 27 L CA 0.278 55.094 54.840 -0.039 0.000 0.842 27 L CB -0.061 41.974 42.059 -0.040 0.000 0.953 27 L HN 0.233 nan 8.230 nan 0.000 0.452 28 G N -1.590 107.185 108.800 -0.042 0.000 2.896 28 G HA2 0.190 4.149 3.960 -0.001 0.000 0.247 28 G HA3 0.190 4.149 3.960 -0.001 0.000 0.247 28 G C -0.621 174.257 174.900 -0.037 0.000 1.187 28 G CA -0.138 44.940 45.100 -0.036 0.000 0.837 28 G HN -0.141 nan 8.290 nan 0.000 0.559 29 D N -0.624 119.755 120.400 -0.036 0.000 2.514 29 D HA 0.158 4.797 4.640 -0.001 0.000 0.249 29 D C 0.266 176.541 176.300 -0.041 0.000 1.036 29 D CA 0.500 54.479 54.000 -0.035 0.000 0.911 29 D CB 1.537 42.320 40.800 -0.028 0.000 1.145 29 D HN 0.375 nan 8.370 nan 0.000 0.495 30 E N 0.730 120.905 120.200 -0.043 0.000 2.234 30 E HA 0.380 4.729 4.350 -0.001 0.000 0.266 30 E C -1.615 174.951 176.600 -0.058 0.000 0.877 30 E CA -0.725 55.647 56.400 -0.047 0.000 0.758 30 E CB 2.079 31.756 29.700 -0.039 0.000 1.170 30 E HN -0.150 nan 8.360 nan 0.000 0.415 31 L N 5.323 126.504 121.223 -0.070 0.000 2.298 31 L HA 0.409 4.749 4.340 -0.001 0.000 0.284 31 L C -1.563 175.258 176.870 -0.082 0.000 1.013 31 L CA -0.644 54.144 54.840 -0.086 0.000 0.824 31 L CB 1.527 43.518 42.059 -0.113 0.000 1.221 31 L HN 0.320 nan 8.230 nan 0.000 0.418 32 V N 6.007 125.879 119.914 -0.069 0.000 2.417 32 V HA 0.516 4.636 4.120 -0.001 0.000 0.291 32 V C -0.313 175.748 176.094 -0.055 0.000 1.024 32 V CA -0.682 61.583 62.300 -0.059 0.000 0.861 32 V CB 1.774 33.574 31.823 -0.039 0.000 0.985 32 V HN 0.493 nan 8.190 nan 0.000 0.436 33 V N 5.759 125.632 119.914 -0.069 0.000 2.398 33 V HA 0.423 4.543 4.120 -0.001 0.000 0.286 33 V C -0.125 175.966 176.094 -0.005 0.000 1.026 33 V CA -0.598 61.672 62.300 -0.050 0.000 0.868 33 V CB 1.965 33.680 31.823 -0.179 0.000 0.982 33 V HN 0.610 nan 8.190 nan 0.000 0.443 34 V N 6.009 125.967 119.914 0.073 0.000 2.350 34 V HA 0.351 4.471 4.120 -0.001 0.000 0.276 34 V C 0.017 176.200 176.094 0.149 0.000 1.028 34 V CA -0.523 61.819 62.300 0.070 0.000 0.860 34 V CB 1.584 33.439 31.823 0.053 0.000 0.990 34 V HN 0.609 nan 8.190 nan 0.000 0.453 35 V N 4.757 124.738 119.914 0.111 0.000 2.407 35 V HA 0.566 4.685 4.120 -0.001 0.000 0.278 35 V C 0.837 176.993 176.094 0.104 0.000 1.037 35 V CA -0.560 61.843 62.300 0.171 0.000 0.900 35 V CB 1.475 33.369 31.823 0.118 0.000 0.983 35 V HN 0.986 nan 8.190 nan 0.000 0.459 36 A N 6.796 129.680 122.820 0.108 0.000 2.511 36 A HA 0.306 4.625 4.320 -0.001 0.000 0.242 36 A C 0.712 178.329 177.584 0.054 0.000 1.069 36 A CA -0.140 51.937 52.037 0.067 0.000 0.763 36 A CB 0.056 19.085 19.000 0.049 0.000 1.001 36 A HN 0.789 nan 8.150 nan 0.000 0.498 37 R N 1.462 121.986 120.500 0.040 0.000 2.694 37 R HA 0.024 4.364 4.340 -0.001 0.000 0.268 37 R C 0.153 176.476 176.300 0.040 0.000 1.061 37 R CA -0.374 55.748 56.100 0.035 0.000 1.133 37 R CB 0.368 30.687 30.300 0.031 0.000 1.020 37 R HN 0.790 nan 8.270 nan 0.000 0.475 38 D N 0.771 121.195 120.400 0.040 0.000 2.123 38 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 38 D C 1.809 178.127 176.300 0.030 0.000 0.992 38 D CA 2.167 56.190 54.000 0.039 0.000 0.833 38 D CB -0.014 40.810 40.800 0.039 0.000 0.954 38 D HN 0.563 nan 8.370 nan 0.000 0.455 39 S N 0.075 115.792 115.700 0.029 0.000 2.356 39 S HA -0.151 4.319 4.470 -0.001 0.000 0.223 39 S C 2.115 176.729 174.600 0.024 0.000 1.032 39 S CA 1.675 59.890 58.200 0.025 0.000 1.005 39 S CB -0.851 62.365 63.200 0.027 0.000 0.867 39 S HN 0.119 nan 8.310 nan 0.000 0.449 40 T N 2.779 117.351 114.554 0.030 0.000 2.720 40 T HA 0.036 4.385 4.350 -0.001 0.000 0.268 40 T C 2.214 176.926 174.700 0.019 0.000 1.037 40 T CA 1.490 63.608 62.100 0.030 0.000 1.144 40 T CB -0.881 68.011 68.868 0.042 0.000 0.864 40 T HN 0.648 nan 8.240 nan 0.000 0.444 41 A N 1.711 124.543 122.820 0.020 0.000 1.902 41 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 41 A C 2.388 179.974 177.584 0.004 0.000 1.181 41 A CA 1.443 53.487 52.037 0.012 0.000 0.623 41 A CB -0.499 18.514 19.000 0.022 0.000 0.818 41 A HN 0.411 nan 8.150 nan 0.000 0.443 42 R N -0.103 120.402 120.500 0.008 0.000 2.073 42 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 42 R C 1.769 178.067 176.300 -0.003 0.000 1.134 42 R CA 1.720 57.822 56.100 0.003 0.000 0.952 42 R CB -0.524 29.780 30.300 0.006 0.000 0.850 42 R HN 0.702 nan 8.270 nan 0.000 0.433 43 N N 0.557 119.257 118.700 0.000 0.000 2.519 43 N HA -0.090 4.650 4.740 -0.001 0.000 0.186 43 N C 0.220 175.721 175.510 -0.015 0.000 1.062 43 N CA 0.339 53.387 53.050 -0.004 0.000 0.910 43 N CB 0.031 38.519 38.487 0.003 0.000 0.958 43 N HN 0.210 nan 8.380 nan 0.000 0.445 44 N N 0.139 118.827 118.700 -0.019 0.000 2.321 44 N HA 0.106 4.845 4.740 -0.001 0.000 0.242 44 N C 0.471 175.961 175.510 -0.034 0.000 1.141 44 N CA 0.128 53.156 53.050 -0.036 0.000 0.864 44 N CB 0.908 39.367 38.487 -0.046 0.000 1.100 44 N HN 0.161 nan 8.380 nan 0.000 0.510 45 G N 1.358 110.144 108.800 -0.024 0.000 2.249 45 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.273 45 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.273 45 G C -0.274 174.614 174.900 -0.019 0.000 1.036 45 G CA 0.312 45.399 45.100 -0.022 0.000 0.824 45 G HN 0.313 nan 8.290 nan 0.000 0.504 46 K N -0.383 120.009 120.400 -0.014 0.000 2.443 46 K HA 0.600 4.920 4.320 -0.001 0.000 0.252 46 K C -0.451 176.149 176.600 0.001 0.000 0.933 46 K CA -0.946 55.337 56.287 -0.007 0.000 0.792 46 K CB 2.370 34.867 32.500 -0.005 0.000 1.185 46 K HN 0.147 nan 8.250 nan 0.000 0.425 47 I N 4.080 124.651 120.570 0.001 0.000 2.371 47 I HA 0.206 4.376 4.170 -0.001 0.000 0.282 47 I C -2.207 173.916 176.117 0.011 0.000 1.031 47 I CA -2.199 59.104 61.300 0.005 0.000 1.180 47 I CB 1.172 39.170 38.000 -0.003 0.000 1.336 47 I HN 0.215 nan 8.210 nan 0.000 0.467 48 P HA 0.083 nan 4.420 nan 0.000 0.266 48 P C 0.769 178.082 177.300 0.021 0.000 1.195 48 P CA -0.155 62.977 63.100 0.052 0.000 0.768 48 P CB 0.916 32.670 31.700 0.091 0.000 0.838 49 I N 1.793 122.356 120.570 -0.011 0.000 2.315 49 I HA -0.102 4.068 4.170 -0.001 0.000 0.248 49 I C 0.913 176.894 176.117 -0.226 0.000 1.117 49 I CA 1.306 62.507 61.300 -0.166 0.000 1.404 49 I CB -0.524 37.299 38.000 -0.295 0.000 1.071 49 I HN 0.246 nan 8.210 nan 0.000 0.419 50 F N 0.807 120.782 119.950 0.041 0.000 2.450 50 F HA 0.295 4.821 4.527 -0.001 0.000 0.332 50 F C 0.607 176.429 175.800 0.036 0.000 1.093 50 F CA -1.710 56.314 58.000 0.039 0.000 1.003 50 F CB 0.454 39.483 39.000 0.049 0.000 1.151 50 F HN -0.007 nan 8.300 nan 0.000 0.474 51 D N 0.455 120.990 120.400 0.226 0.000 2.363 51 D HA 0.014 4.654 4.640 -0.001 0.000 0.240 51 D C 0.999 177.372 176.300 0.121 0.000 1.236 51 D CA -0.279 53.800 54.000 0.133 0.000 0.927 51 D CB 0.319 41.176 40.800 0.094 0.000 1.150 51 D HN 0.768 nan 8.370 nan 0.000 0.458 52 E N 0.377 120.627 120.200 0.082 0.000 2.110 52 E HA -0.275 4.074 4.350 -0.001 0.000 0.193 52 E C 1.012 177.641 176.600 0.047 0.000 0.988 52 E CA 0.789 57.228 56.400 0.065 0.000 0.804 52 E CB -0.396 29.333 29.700 0.047 0.000 0.745 52 E HN 0.383 nan 8.360 nan 0.000 0.458 53 N N 0.942 119.667 118.700 0.042 0.000 2.216 53 N HA -0.057 4.682 4.740 -0.001 0.000 0.183 53 N C 1.941 177.459 175.510 0.014 0.000 1.017 53 N CA 1.354 54.417 53.050 0.022 0.000 0.861 53 N CB -0.127 38.373 38.487 0.022 0.000 0.986 53 N HN 0.161 nan 8.380 nan 0.000 0.428 54 S N 1.235 116.956 115.700 0.034 0.000 2.368 54 S HA 0.016 4.486 4.470 -0.001 0.000 0.224 54 S C 1.917 176.482 174.600 -0.058 0.000 1.029 54 S CA 0.665 58.864 58.200 -0.001 0.000 0.988 54 S CB -0.001 63.235 63.200 0.061 0.000 0.838 54 S HN 0.342 nan 8.310 nan 0.000 0.462 55 R N 0.553 121.052 120.500 -0.001 0.000 2.096 55 R HA -0.014 4.326 4.340 -0.001 0.000 0.235 55 R C 2.307 178.589 176.300 -0.030 0.000 1.127 55 R CA 1.032 57.131 56.100 -0.002 0.000 0.968 55 R CB -0.545 29.814 30.300 0.098 0.000 0.861 55 R HN 0.274 nan 8.270 nan 0.000 0.440 56 L N 0.757 121.968 121.223 -0.020 0.000 2.027 56 L HA -0.062 4.278 4.340 -0.001 0.000 0.206 56 L C 2.256 179.079 176.870 -0.078 0.000 1.074 56 L CA 1.965 56.777 54.840 -0.046 0.000 0.745 56 L CB -0.638 41.404 42.059 -0.027 0.000 0.898 56 L HN 0.111 nan 8.230 nan 0.000 0.433 57 A N -0.793 121.987 122.820 -0.067 0.000 1.933 57 A HA -0.169 4.150 4.320 -0.001 0.000 0.218 57 A C 2.214 179.739 177.584 -0.098 0.000 1.175 57 A CA 1.835 53.828 52.037 -0.073 0.000 0.628 57 A CB -0.946 18.020 19.000 -0.057 0.000 0.814 57 A HN 0.461 nan 8.150 nan 0.000 0.444 58 L N -0.298 120.851 121.223 -0.122 0.000 2.056 58 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 58 L C 2.115 178.894 176.870 -0.152 0.000 1.078 58 L CA 1.405 56.160 54.840 -0.141 0.000 0.749 58 L CB -0.458 41.489 42.059 -0.187 0.000 0.901 58 L HN 0.315 nan 8.230 nan 0.000 0.433 59 I N -0.713 119.746 120.570 -0.184 0.000 2.335 59 I HA -0.253 3.916 4.170 -0.001 0.000 0.251 59 I C 2.308 178.299 176.117 -0.211 0.000 1.129 59 I CA 1.238 62.378 61.300 -0.268 0.000 1.402 59 I CB -0.997 36.773 38.000 -0.383 0.000 1.069 59 I HN 0.263 nan 8.210 nan 0.000 0.424 60 S N 0.408 116.014 115.700 -0.156 0.000 2.474 60 S HA -0.100 4.370 4.470 -0.001 0.000 0.235 60 S C 1.531 176.068 174.600 -0.104 0.000 0.997 60 S CA 0.683 58.810 58.200 -0.121 0.000 0.949 60 S CB -0.093 63.052 63.200 -0.093 0.000 0.766 60 S HN 0.425 nan 8.310 nan 0.000 0.517 61 E N 0.701 120.839 120.200 -0.104 0.000 2.489 61 E HA 0.170 4.520 4.350 -0.001 0.000 0.193 61 E C 0.100 176.650 176.600 -0.084 0.000 1.057 61 E CA 0.030 56.380 56.400 -0.084 0.000 0.866 61 E CB -0.012 29.642 29.700 -0.077 0.000 0.916 61 E HN 0.496 nan 8.360 nan 0.000 0.500 62 L N 1.207 122.368 121.223 -0.105 0.000 2.349 62 L HA 0.130 4.470 4.340 -0.001 0.000 0.275 62 L C 1.652 178.470 176.870 -0.088 0.000 1.115 62 L CA -0.209 54.572 54.840 -0.099 0.000 0.820 62 L CB 0.854 42.837 42.059 -0.128 0.000 1.135 62 L HN -0.196 nan 8.230 nan 0.000 0.445 63 K N 1.647 122.005 120.400 -0.070 0.000 2.074 63 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 63 K C 1.579 178.137 176.600 -0.071 0.000 1.048 63 K CA 1.733 57.983 56.287 -0.061 0.000 0.926 63 K CB -0.150 32.321 32.500 -0.049 0.000 0.713 63 K HN 0.712 nan 8.250 nan 0.000 0.444 64 V N -1.579 118.285 119.914 -0.083 0.000 3.380 64 V HA 0.048 4.167 4.120 -0.001 0.000 0.268 64 V C 0.637 176.666 176.094 -0.108 0.000 1.168 64 V CA 0.105 62.350 62.300 -0.092 0.000 1.156 64 V CB -0.146 31.617 31.823 -0.099 0.000 0.785 64 V HN -0.133 nan 8.190 nan 0.000 0.487 65 V N 2.235 122.079 119.914 -0.117 0.000 2.364 65 V HA 0.343 4.462 4.120 -0.001 0.000 0.272 65 V C 0.774 176.808 176.094 -0.101 0.000 1.036 65 V CA -0.196 62.026 62.300 -0.129 0.000 0.880 65 V CB 1.058 32.781 31.823 -0.167 0.000 0.991 65 V HN 0.382 nan 8.190 nan 0.000 0.460 66 D N 3.793 124.140 120.400 -0.089 0.000 2.201 66 D HA 0.107 4.746 4.640 -0.001 0.000 0.209 66 D C 0.741 177.000 176.300 -0.067 0.000 0.961 66 D CA 0.881 54.839 54.000 -0.070 0.000 0.861 66 D CB 0.618 41.382 40.800 -0.060 0.000 0.997 66 D HN 0.461 nan 8.370 nan 0.000 0.486 67 R N -0.460 119.996 120.500 -0.074 0.000 2.626 67 R HA 0.682 5.021 4.340 -0.001 0.000 0.274 67 R C -1.354 174.898 176.300 -0.080 0.000 1.031 67 R CA -0.582 55.478 56.100 -0.067 0.000 0.898 67 R CB 2.692 32.962 30.300 -0.051 0.000 1.222 67 R HN -0.064 nan 8.270 nan 0.000 0.455 68 A N 3.347 126.119 122.820 -0.079 0.000 2.393 68 A HA 0.821 5.141 4.320 -0.001 0.000 0.306 68 A C -0.638 176.908 177.584 -0.063 0.000 1.050 68 A CA -0.770 51.216 52.037 -0.086 0.000 0.724 68 A CB 1.061 19.990 19.000 -0.119 0.000 1.248 68 A HN 0.753 nan 8.150 nan 0.000 0.424 69 I N -0.711 119.827 120.570 -0.053 0.000 2.969 69 I HA 0.667 4.836 4.170 -0.001 0.000 0.307 69 I C -1.080 175.006 176.117 -0.052 0.000 1.149 69 I CA -1.180 60.088 61.300 -0.053 0.000 1.008 69 I CB 1.797 39.763 38.000 -0.057 0.000 1.232 69 I HN 0.503 nan 8.210 nan 0.000 0.435 70 L N 2.884 124.065 121.223 -0.069 0.000 2.417 70 L HA 0.489 4.829 4.340 -0.001 0.000 0.268 70 L C 1.196 177.980 176.870 -0.144 0.000 1.158 70 L CA -0.183 54.614 54.840 -0.072 0.000 0.819 70 L CB 0.772 42.793 42.059 -0.063 0.000 1.112 70 L HN 0.913 nan 8.230 nan 0.000 0.458 71 G N 0.326 109.068 108.800 -0.096 0.000 2.631 71 G HA2 0.118 4.078 3.960 -0.001 0.000 0.271 71 G HA3 0.118 4.078 3.960 -0.001 0.000 0.271 71 G C -0.436 174.328 174.900 -0.226 0.000 1.302 71 G CA -0.446 44.578 45.100 -0.126 0.000 1.002 71 G HN 0.597 nan 8.290 nan 0.000 0.519 72 H N -0.009 119.083 119.070 0.035 0.000 2.551 72 H HA 0.216 4.771 4.556 -0.001 0.000 0.321 72 H C -0.057 175.290 175.328 0.032 0.000 1.028 72 H CA -0.453 55.612 56.048 0.029 0.000 1.215 72 H CB 1.380 31.156 29.762 0.024 0.000 1.414 72 H HN 0.662 nan 8.280 nan 0.000 0.480 73 E N 1.741 122.024 120.200 0.138 0.000 2.729 73 E HA 0.004 4.353 4.350 -0.001 0.000 0.246 73 E C 0.835 177.489 176.600 0.089 0.000 0.984 73 E CA 1.015 57.470 56.400 0.092 0.000 0.951 73 E CB -0.031 29.710 29.700 0.069 0.000 0.914 73 E HN 1.013 nan 8.360 nan 0.000 0.509 74 G N 4.383 113.229 108.800 0.077 0.000 2.159 74 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.256 74 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.256 74 G C 0.143 175.080 174.900 0.063 0.000 0.977 74 G CA 0.251 45.387 45.100 0.060 0.000 0.652 74 G HN 0.665 nan 8.290 nan 0.000 0.531 75 D N -0.550 119.903 120.400 0.087 0.000 2.968 75 D HA 0.307 4.946 4.640 -0.001 0.000 0.301 75 D C 1.436 177.795 176.300 0.100 0.000 1.226 75 D CA -0.353 53.689 54.000 0.070 0.000 0.746 75 D CB -0.393 40.423 40.800 0.027 0.000 1.278 75 D HN 0.175 nan 8.370 nan 0.000 0.544 76 M N 0.936 120.593 119.600 0.096 0.000 2.229 76 M HA -0.112 4.368 4.480 -0.001 0.000 0.264 76 M C 2.043 178.377 176.300 0.058 0.000 1.063 76 M CA 0.946 56.300 55.300 0.089 0.000 1.114 76 M CB 0.065 32.715 32.600 0.083 0.000 1.387 76 M HN 0.413 nan 8.290 nan 0.000 0.420 77 M N 0.459 120.083 119.600 0.040 0.000 2.113 77 M HA -0.358 4.122 4.480 -0.001 0.000 0.255 77 M C 1.934 178.244 176.300 0.017 0.000 1.073 77 M CA 2.438 57.749 55.300 0.018 0.000 1.091 77 M CB -0.377 32.228 32.600 0.009 0.000 1.309 77 M HN 0.198 nan 8.290 nan 0.000 0.407 78 K N -1.003 119.403 120.400 0.010 0.000 2.155 78 K HA -0.092 4.228 4.320 -0.001 0.000 0.203 78 K C 1.538 178.189 176.600 0.085 0.000 1.052 78 K CA 1.862 58.135 56.287 -0.024 0.000 0.948 78 K CB -0.132 32.245 32.500 -0.205 0.000 0.728 78 K HN 0.419 nan 8.250 nan 0.000 0.448 79 T N 0.602 115.273 114.554 0.196 0.000 2.708 79 T HA -0.152 4.197 4.350 -0.001 0.000 0.266 79 T C 1.755 176.506 174.700 0.085 0.000 1.037 79 T CA 1.464 63.682 62.100 0.196 0.000 1.146 79 T CB -0.322 68.634 68.868 0.146 0.000 0.865 79 T HN 0.192 nan 8.240 nan 0.000 0.435 80 V N 1.201 121.144 119.914 0.048 0.000 2.407 80 V HA -0.121 3.998 4.120 -0.001 0.000 0.248 80 V C 2.186 178.289 176.094 0.016 0.000 1.055 80 V CA 1.506 63.816 62.300 0.016 0.000 1.049 80 V CB -0.612 31.207 31.823 -0.006 0.000 0.662 80 V HN 0.517 nan 8.190 nan 0.000 0.455 81 I N 0.256 120.837 120.570 0.018 0.000 2.226 81 I HA -0.237 3.932 4.170 -0.001 0.000 0.245 81 I C 2.598 178.726 176.117 0.018 0.000 1.100 81 I CA 2.245 63.552 61.300 0.010 0.000 1.374 81 I CB -0.366 37.634 38.000 0.000 0.000 1.057 81 I HN 0.410 nan 8.210 nan 0.000 0.413 82 E N -0.190 120.033 120.200 0.037 0.000 2.112 82 E HA -0.112 4.237 4.350 -0.001 0.000 0.190 82 E C 2.290 178.908 176.600 0.031 0.000 0.979 82 E CA 0.961 57.387 56.400 0.044 0.000 0.814 82 E CB 0.094 29.848 29.700 0.091 0.000 0.762 82 E HN 0.292 nan 8.360 nan 0.000 0.460 83 V N 0.855 120.786 119.914 0.027 0.000 2.535 83 V HA -0.123 3.996 4.120 -0.001 0.000 0.246 83 V C 0.466 176.562 176.094 0.002 0.000 1.045 83 V CA 0.810 63.117 62.300 0.011 0.000 1.058 83 V CB -0.497 31.331 31.823 0.008 0.000 0.689 83 V HN 0.291 nan 8.190 nan 0.000 0.461 84 K N -0.576 119.826 120.400 0.002 0.000 3.244 84 K HA -0.146 4.174 4.320 -0.001 0.000 0.270 84 K C -2.375 174.220 176.600 -0.008 0.000 1.016 84 K CA 0.312 56.597 56.287 -0.003 0.000 0.754 84 K CB -1.717 30.782 32.500 -0.003 0.000 1.326 84 K HN 0.462 nan 8.250 nan 0.000 0.465 85 P HA 0.031 nan 4.420 nan 0.000 0.274 85 P C -0.027 177.264 177.300 -0.016 0.000 1.231 85 P CA -0.050 63.041 63.100 -0.015 0.000 0.790 85 P CB 0.680 32.370 31.700 -0.018 0.000 0.951 86 D N 0.630 121.020 120.400 -0.017 0.000 2.249 86 D HA 0.090 4.729 4.640 -0.001 0.000 0.205 86 D C 0.637 176.928 176.300 -0.016 0.000 0.962 86 D CA 1.221 55.212 54.000 -0.015 0.000 0.860 86 D CB 0.446 41.236 40.800 -0.015 0.000 0.955 86 D HN 0.361 nan 8.370 nan 0.000 0.505 87 I N 1.055 121.614 120.570 -0.019 0.000 2.569 87 I HA 0.314 4.484 4.170 -0.001 0.000 0.290 87 I C -0.821 175.284 176.117 -0.020 0.000 1.088 87 I CA -0.658 60.631 61.300 -0.018 0.000 1.047 87 I CB 2.917 40.905 38.000 -0.020 0.000 1.237 87 I HN -0.307 nan 8.210 nan 0.000 0.421 88 I N 4.398 124.957 120.570 -0.018 0.000 2.433 88 I HA 0.350 4.520 4.170 -0.001 0.000 0.292 88 I C 0.077 176.201 176.117 0.011 0.000 1.001 88 I CA -0.470 60.821 61.300 -0.016 0.000 1.119 88 I CB 2.264 40.235 38.000 -0.047 0.000 1.289 88 I HN 0.569 nan 8.210 nan 0.000 0.438 89 T N 5.061 119.645 114.554 0.050 0.000 2.824 89 T HA 0.686 5.036 4.350 -0.001 0.000 0.280 89 T C -0.539 174.313 174.700 0.254 0.000 0.995 89 T CA -0.761 61.414 62.100 0.125 0.000 1.009 89 T CB 1.157 70.068 68.868 0.072 0.000 0.955 89 T HN 0.321 nan 8.240 nan 0.000 0.452 90 L N 3.031 124.396 121.223 0.236 0.000 2.296 90 L HA 0.600 4.940 4.340 -0.001 0.000 0.286 90 L C 1.250 178.248 176.870 0.214 0.000 1.023 90 L CA -1.146 53.819 54.840 0.208 0.000 0.812 90 L CB 1.270 43.420 42.059 0.152 0.000 1.223 90 L HN 1.002 nan 8.230 nan 0.000 0.421 91 G N 1.035 109.818 108.800 -0.028 0.000 2.554 91 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.238 91 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.238 91 G C 0.639 175.561 174.900 0.038 0.000 1.259 91 G CA -0.027 44.974 45.100 -0.166 0.000 0.843 91 G HN 0.849 nan 8.290 nan 0.000 0.582 92 Y N -0.271 120.054 120.300 0.041 0.000 2.228 92 Y HA -0.231 4.319 4.550 -0.001 0.000 0.285 92 Y C 1.750 177.668 175.900 0.029 0.000 1.178 92 Y CA 1.848 59.986 58.100 0.063 0.000 1.202 92 Y CB 0.047 38.560 38.460 0.088 0.000 0.974 92 Y HN 0.428 nan 8.280 nan 0.000 0.527 93 D N -0.429 119.377 120.400 -0.991 0.000 2.395 93 D HA 0.058 4.698 4.640 -0.001 0.000 0.213 93 D C -0.182 175.887 176.300 -0.385 0.000 1.110 93 D CA -0.260 53.261 54.000 -0.800 0.000 0.835 93 D CB -0.436 39.677 40.800 -1.144 0.000 0.965 93 D HN 0.525 nan 8.370 nan 0.000 0.505 94 Q N 0.760 120.415 119.800 -0.241 0.000 2.327 94 Q HA 0.216 4.555 4.340 -0.001 0.000 0.254 94 Q C -0.202 175.709 176.000 -0.148 0.000 0.952 94 Q CA -0.049 55.667 55.803 -0.145 0.000 0.884 94 Q CB 1.366 30.122 28.738 0.030 0.000 1.224 94 Q HN 0.058 nan 8.270 nan 0.000 0.422 95 K N 3.197 123.396 120.400 -0.334 0.000 2.187 95 K HA 0.237 4.556 4.320 -0.001 0.000 0.242 95 K C -1.170 175.037 176.600 -0.656 0.000 1.179 95 K CA 0.109 56.166 56.287 -0.384 0.000 1.097 95 K CB 0.013 32.306 32.500 -0.346 0.000 1.634 95 K HN 0.282 nan 8.250 nan 0.000 0.335 96 F N -0.059 119.872 119.950 -0.032 0.000 2.588 96 F HA 0.158 4.685 4.527 -0.000 0.000 0.310 96 F C 0.070 175.865 175.800 -0.008 0.000 1.082 96 F CA -1.544 56.448 58.000 -0.014 0.000 0.929 96 F CB 1.530 40.528 39.000 -0.004 0.000 1.254 96 F HN 0.153 nan 8.300 nan 0.000 0.455 97 D N 1.488 122.001 120.400 0.189 0.000 2.295 97 D HA 0.201 4.841 4.640 -0.001 0.000 0.248 97 D C 0.807 177.178 176.300 0.117 0.000 1.154 97 D CA 0.082 54.152 54.000 0.116 0.000 0.857 97 D CB 1.142 41.986 40.800 0.074 0.000 1.117 97 D HN 0.573 nan 8.370 nan 0.000 0.468 98 E N 2.451 122.705 120.200 0.089 0.000 2.130 98 E HA -0.244 4.106 4.350 -0.001 0.000 0.196 98 E C 1.804 178.430 176.600 0.043 0.000 0.998 98 E CA 1.762 58.198 56.400 0.059 0.000 0.806 98 E CB -0.046 29.684 29.700 0.050 0.000 0.738 98 E HN 0.602 nan 8.360 nan 0.000 0.459 99 A N 1.009 123.855 122.820 0.043 0.000 1.855 99 A HA -0.243 4.077 4.320 -0.001 0.000 0.215 99 A C 2.009 179.613 177.584 0.034 0.000 1.191 99 A CA 1.648 53.705 52.037 0.033 0.000 0.613 99 A CB -0.516 18.502 19.000 0.030 0.000 0.829 99 A HN 0.188 nan 8.150 nan 0.000 0.442 100 E N -0.709 119.519 120.200 0.047 0.000 2.058 100 E HA -0.220 4.129 4.350 -0.001 0.000 0.194 100 E C 1.950 178.579 176.600 0.049 0.000 0.997 100 E CA 1.316 57.747 56.400 0.051 0.000 0.801 100 E CB -0.302 29.439 29.700 0.069 0.000 0.746 100 E HN 0.464 nan 8.360 nan 0.000 0.450 101 L N 1.312 122.567 121.223 0.054 0.000 2.046 101 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 101 L C 2.395 179.259 176.870 -0.010 0.000 1.077 101 L CA 1.904 56.749 54.840 0.009 0.000 0.747 101 L CB -0.578 41.450 42.059 -0.052 0.000 0.896 101 L HN 0.034 nan 8.230 nan 0.000 0.432 102 Q N -0.648 119.151 119.800 -0.001 0.000 2.020 102 Q HA -0.157 4.182 4.340 -0.001 0.000 0.202 102 Q C 2.197 178.198 176.000 0.001 0.000 0.982 102 Q CA 2.453 58.254 55.803 -0.003 0.000 0.838 102 Q CB -0.387 28.354 28.738 0.005 0.000 0.899 102 Q HN 0.596 nan 8.270 nan 0.000 0.423 103 S N 0.682 116.388 115.700 0.009 0.000 2.368 103 S HA -0.183 4.287 4.470 -0.001 0.000 0.225 103 S C 1.719 176.324 174.600 0.009 0.000 1.030 103 S CA 1.377 59.583 58.200 0.010 0.000 0.999 103 S CB -0.432 62.777 63.200 0.014 0.000 0.844 103 S HN 0.473 nan 8.310 nan 0.000 0.459 104 K N 1.114 121.521 120.400 0.012 0.000 2.044 104 K HA -0.146 4.174 4.320 -0.001 0.000 0.210 104 K C 1.866 178.468 176.600 0.002 0.000 1.049 104 K CA 1.517 57.811 56.287 0.011 0.000 0.927 104 K CB -0.248 32.264 32.500 0.019 0.000 0.713 104 K HN 0.212 nan 8.250 nan 0.000 0.443 105 I N 2.222 122.788 120.570 -0.006 0.000 2.315 105 I HA -0.214 3.956 4.170 -0.001 0.000 0.248 105 I C 1.791 177.904 176.117 -0.007 0.000 1.117 105 I CA 1.172 62.465 61.300 -0.012 0.000 1.404 105 I CB -1.540 36.446 38.000 -0.023 0.000 1.071 105 I HN 0.264 nan 8.210 nan 0.000 0.419 106 N N 1.390 120.088 118.700 -0.004 0.000 2.188 106 N HA -0.144 4.595 4.740 -0.001 0.000 0.184 106 N C 1.644 177.154 175.510 -0.000 0.000 1.018 106 N CA 0.874 53.922 53.050 -0.002 0.000 0.858 106 N CB -0.218 38.269 38.487 0.000 0.000 0.989 106 N HN 0.303 nan 8.380 nan 0.000 0.426 107 K N 0.937 121.338 120.400 0.002 0.000 2.211 107 K HA -0.022 4.298 4.320 -0.001 0.000 0.204 107 K C 1.565 178.166 176.600 0.000 0.000 1.047 107 K CA 0.539 56.828 56.287 0.002 0.000 0.935 107 K CB -0.510 31.992 32.500 0.004 0.000 0.728 107 K HN 0.312 nan 8.250 nan 0.000 0.452 108 L N 0.448 121.670 121.223 -0.001 0.000 2.645 108 L HA 0.128 4.468 4.340 -0.001 0.000 0.235 108 L C 0.872 177.740 176.870 -0.003 0.000 1.150 108 L CA 0.226 55.065 54.840 -0.002 0.000 0.911 108 L CB -0.638 41.419 42.059 -0.004 0.000 1.077 108 L HN 0.293 nan 8.230 nan 0.000 0.438 109 G N 1.083 109.882 108.800 -0.002 0.000 2.249 109 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.273 109 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.273 109 G C 0.033 174.931 174.900 -0.004 0.000 1.036 109 G CA 0.192 45.290 45.100 -0.003 0.000 0.824 109 G HN 0.373 nan 8.290 nan 0.000 0.504 110 I N 0.164 120.731 120.570 -0.005 0.000 2.474 110 I HA 0.438 4.607 4.170 -0.001 0.000 0.294 110 I C 0.148 176.261 176.117 -0.007 0.000 1.005 110 I CA -0.738 60.559 61.300 -0.006 0.000 1.113 110 I CB 2.277 40.272 38.000 -0.008 0.000 1.289 110 I HN 0.005 nan 8.210 nan 0.000 0.436 111 T N 5.379 119.929 114.554 -0.007 0.000 2.758 111 T HA 0.625 4.975 4.350 -0.001 0.000 0.285 111 T C -0.466 174.229 174.700 -0.009 0.000 0.981 111 T CA -0.440 61.656 62.100 -0.007 0.000 0.965 111 T CB 1.271 70.136 68.868 -0.005 0.000 0.927 111 T HN 0.218 nan 8.240 nan 0.000 0.448 112 V N 3.109 123.016 119.914 -0.010 0.000 2.971 112 V HA 0.489 4.609 4.120 -0.001 0.000 0.309 112 V C -0.294 175.793 176.094 -0.011 0.000 1.130 112 V CA -1.196 61.096 62.300 -0.013 0.000 0.964 112 V CB 2.532 34.344 31.823 -0.020 0.000 1.029 112 V HN 0.723 nan 8.190 nan 0.000 0.427 113 K N 3.649 124.044 120.400 -0.009 0.000 2.201 113 K HA 0.556 4.876 4.320 -0.001 0.000 0.278 113 K C -1.241 175.356 176.600 -0.006 0.000 1.027 113 K CA -0.538 55.746 56.287 -0.005 0.000 0.909 113 K CB 0.830 33.328 32.500 -0.003 0.000 1.062 113 K HN 0.471 nan 8.250 nan 0.000 0.465 114 I N 5.047 125.616 120.570 -0.001 0.000 2.378 114 I HA 0.281 4.451 4.170 -0.001 0.000 0.291 114 I C -0.436 175.694 176.117 0.021 0.000 0.992 114 I CA -0.878 60.423 61.300 0.002 0.000 1.154 114 I CB 1.332 39.329 38.000 -0.005 0.000 1.315 114 I HN 0.300 nan 8.210 nan 0.000 0.448 115 V N 6.387 126.322 119.914 0.034 0.000 2.588 115 V HA 0.463 4.582 4.120 -0.001 0.000 0.304 115 V C 0.059 176.205 176.094 0.088 0.000 1.042 115 V CA -0.955 61.375 62.300 0.051 0.000 0.877 115 V CB 2.449 34.295 31.823 0.039 0.000 0.996 115 V HN 0.696 nan 8.190 nan 0.000 0.425 116 R N 4.773 125.331 120.500 0.097 0.000 2.265 116 R HA 0.490 4.829 4.340 -0.001 0.000 0.314 116 R C -0.661 175.736 176.300 0.161 0.000 1.053 116 R CA -0.242 55.938 56.100 0.134 0.000 0.931 116 R CB 0.394 30.764 30.300 0.117 0.000 1.024 116 R HN 0.555 nan 8.270 nan 0.000 0.457 117 I N 3.493 124.200 120.570 0.229 0.000 2.532 117 I HA 0.167 4.336 4.170 -0.001 0.000 0.292 117 I C 0.619 176.912 176.117 0.293 0.000 1.014 117 I CA -0.220 61.229 61.300 0.249 0.000 1.340 117 I CB 1.222 39.426 38.000 0.339 0.000 1.422 117 I HN 0.871 nan 8.210 nan 0.000 0.528 118 S N 5.272 121.144 115.700 0.286 0.000 2.576 118 S HA 0.112 4.581 4.470 -0.001 0.000 0.272 118 S C 0.036 174.828 174.600 0.319 0.000 1.352 118 S CA -0.537 57.839 58.200 0.293 0.000 1.021 118 S CB 0.854 64.217 63.200 0.271 0.000 0.887 118 S HN 0.612 nan 8.310 nan 0.000 0.542 119 K N 0.746 121.179 120.400 0.055 0.000 2.382 119 K HA 0.068 4.388 4.320 -0.001 0.000 0.275 119 K C -0.573 175.843 176.600 -0.306 0.000 1.009 119 K CA -0.501 55.564 56.287 -0.370 0.000 0.970 119 K CB 0.175 32.304 32.500 -0.619 0.000 0.934 119 K HN 0.685 nan 8.250 nan 0.000 0.479 120 Y N 4.485 124.453 120.300 -0.554 0.000 2.425 120 Y HA 0.046 4.595 4.550 -0.001 0.000 0.331 120 Y C -0.098 175.564 175.900 -0.395 0.000 1.157 120 Y CA -0.354 57.318 58.100 -0.712 0.000 1.372 120 Y CB 0.409 38.623 38.460 -0.410 0.000 1.253 120 Y HN 0.785 nan 8.280 nan 0.000 0.536 121 D N 0.000 119.932 120.400 -0.780 0.000 6.856 121 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 121 D CA 0.000 53.589 54.000 -0.686 0.000 0.868 121 D CB 0.000 40.591 40.800 -0.348 0.000 0.688 121 D HN 0.000 nan 8.370 nan 0.000 0.683