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 2c92_1_C DATA FIRST_RESID 14 DATA SEQUENCE DASGVRLAIV ASSWHGKICD ALLDGARKVA AGCGLDDPTV VRVLGAIEIP DATA SEQUENCE VVAQELARNH DAVVALGVVI RGQTPHFDYV CDAVTQGLTR VSLDSSTPIA DATA SEQUENCE NGVLTTNTEE QALDRAGLPT SAEDKGAQAT VAALATALTL RELRAHS 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 14 D HA 0.000 nan 4.640 nan 0.000 0.175 14 D C 0.000 176.295 176.300 -0.008 0.000 2.045 14 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 14 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 15 A N 2.514 125.332 122.820 -0.003 0.000 2.387 15 A HA 0.240 4.560 4.320 -0.000 0.000 0.234 15 A C 1.776 179.362 177.584 0.003 0.000 1.253 15 A CA 0.678 52.715 52.037 0.001 0.000 0.894 15 A CB -0.165 18.837 19.000 0.003 0.000 0.963 15 A HN 0.594 nan 8.150 nan 0.000 0.508 16 S N -0.658 115.043 115.700 0.001 0.000 2.442 16 S HA -0.014 4.455 4.470 -0.000 0.000 0.236 16 S C 1.631 176.234 174.600 0.005 0.000 1.007 16 S CA 1.382 59.584 58.200 0.003 0.000 0.965 16 S CB -0.461 62.739 63.200 0.001 0.000 0.773 16 S HN 0.610 nan 8.310 nan 0.000 0.504 17 G N 0.985 109.786 108.800 0.002 0.000 3.042 17 G HA2 0.316 4.275 3.960 -0.000 0.000 0.212 17 G HA3 0.316 4.275 3.960 -0.000 0.000 0.212 17 G C 0.289 175.193 174.900 0.007 0.000 1.166 17 G CA 0.296 45.398 45.100 0.002 0.000 0.767 17 G HN 0.648 nan 8.290 nan 0.000 0.546 18 V N 0.125 120.047 119.914 0.013 0.000 2.555 18 V HA 0.519 4.638 4.120 -0.000 0.000 0.286 18 V C -0.209 175.909 176.094 0.040 0.000 1.044 18 V CA -1.124 61.190 62.300 0.024 0.000 1.026 18 V CB 0.652 32.489 31.823 0.023 0.000 0.981 18 V HN 0.272 nan 8.190 nan 0.000 0.480 19 R N 5.554 126.086 120.500 0.054 0.000 2.196 19 R HA 0.546 4.885 4.340 -0.000 0.000 0.340 19 R C -0.758 175.655 176.300 0.188 0.000 1.043 19 R CA -0.477 55.684 56.100 0.100 0.000 0.883 19 R CB 1.100 31.417 30.300 0.028 0.000 1.078 19 R HN 0.742 nan 8.270 nan 0.000 0.462 20 L N 2.419 123.747 121.223 0.175 0.000 2.317 20 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 20 L C -0.811 176.046 176.870 -0.022 0.000 1.024 20 L CA -0.284 54.608 54.840 0.086 0.000 0.810 20 L CB 1.710 43.789 42.059 0.034 0.000 1.240 20 L HN 0.712 nan 8.230 nan 0.000 0.427 21 A N 5.903 128.585 122.820 -0.230 0.000 2.355 21 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 21 A C -1.032 176.438 177.584 -0.191 0.000 1.117 21 A CA -0.519 51.264 52.037 -0.423 0.000 0.785 21 A CB 0.930 19.387 19.000 -0.906 0.000 1.254 21 A HN 0.662 nan 8.150 nan 0.000 0.453 22 I N 1.736 122.222 120.570 -0.140 0.000 2.466 22 I HA 0.442 4.611 4.170 -0.000 0.000 0.289 22 I C -0.744 175.336 176.117 -0.063 0.000 1.026 22 I CA -0.902 60.353 61.300 -0.074 0.000 1.078 22 I CB 1.987 39.963 38.000 -0.041 0.000 1.249 22 I HN 0.396 nan 8.210 nan 0.000 0.429 23 V N 6.205 126.092 119.914 -0.045 0.000 2.417 23 V HA 0.893 5.013 4.120 -0.000 0.000 0.291 23 V C -0.462 175.628 176.094 -0.006 0.000 1.024 23 V CA -0.083 62.202 62.300 -0.026 0.000 0.861 23 V CB 1.479 33.286 31.823 -0.027 0.000 0.985 23 V HN 0.829 nan 8.190 nan 0.000 0.436 24 A N 5.049 127.874 122.820 0.007 0.000 2.359 24 A HA 0.831 5.151 4.320 -0.000 0.000 0.303 24 A C -0.040 177.569 177.584 0.042 0.000 1.066 24 A CA -0.247 51.805 52.037 0.025 0.000 0.730 24 A CB 1.634 20.649 19.000 0.025 0.000 1.211 24 A HN 1.302 nan 8.150 nan 0.000 0.439 25 S N 1.344 117.081 115.700 0.061 0.000 2.603 25 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 25 S C 0.671 175.341 174.600 0.118 0.000 1.317 25 S CA -0.023 58.233 58.200 0.093 0.000 1.012 25 S CB 1.339 64.603 63.200 0.107 0.000 0.926 25 S HN 0.625 nan 8.310 nan 0.000 0.539 26 S N -0.389 115.392 115.700 0.136 0.000 2.524 26 S HA 0.135 4.605 4.470 -0.000 0.000 0.215 26 S C 0.014 174.681 174.600 0.112 0.000 0.986 26 S CA -0.575 57.685 58.200 0.100 0.000 0.911 26 S CB -0.048 63.185 63.200 0.056 0.000 0.805 26 S HN 0.766 nan 8.310 nan 0.000 0.501 27 W N 4.516 125.796 121.300 -0.032 0.000 2.368 27 W HA 0.094 4.755 4.660 0.001 0.000 0.316 27 W C -0.326 176.124 176.519 -0.116 0.000 1.375 27 W CA 0.822 58.083 57.345 -0.141 0.000 1.261 27 W CB -0.263 29.111 29.460 -0.143 0.000 1.298 27 W HN 0.451 nan 8.180 nan 0.000 0.539 28 H N 2.727 121.833 119.070 0.061 0.000 2.969 28 H HA -0.144 4.412 4.556 -0.000 0.000 0.347 28 H C 1.246 176.603 175.328 0.048 0.000 1.235 28 H CA 0.756 56.847 56.048 0.071 0.000 1.179 28 H CB -1.625 28.236 29.762 0.166 0.000 1.578 28 H HN 0.694 nan 8.280 nan 0.000 0.431 29 G N 1.244 110.079 108.800 0.059 0.000 2.446 29 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 29 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 29 G C 1.609 176.541 174.900 0.055 0.000 1.168 29 G CA 1.066 46.190 45.100 0.040 0.000 0.771 29 G HN 0.500 nan 8.290 nan 0.000 0.551 30 K N 0.108 120.541 120.400 0.055 0.000 2.026 30 K HA -0.032 4.288 4.320 -0.000 0.000 0.208 30 K C 2.543 179.175 176.600 0.053 0.000 1.048 30 K CA 1.243 57.557 56.287 0.044 0.000 0.929 30 K CB -0.261 32.261 32.500 0.037 0.000 0.713 30 K HN 0.409 nan 8.250 nan 0.000 0.439 31 I N 0.664 121.280 120.570 0.077 0.000 2.252 31 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 31 I C 2.528 178.688 176.117 0.072 0.000 1.102 31 I CA 0.694 62.035 61.300 0.068 0.000 1.385 31 I CB -0.343 37.697 38.000 0.066 0.000 1.064 31 I HN 0.274 nan 8.210 nan 0.000 0.414 32 C N 0.811 120.169 119.300 0.097 0.000 2.413 32 C HA -0.174 4.286 4.460 -0.000 0.000 0.276 32 C C 2.487 177.509 174.990 0.053 0.000 1.248 32 C CA 0.777 59.844 59.018 0.083 0.000 1.742 32 C CB -1.001 26.799 27.740 0.100 0.000 2.017 32 C HN 0.527 nan 8.230 nan 0.000 0.481 33 D N 0.955 121.382 120.400 0.045 0.000 2.123 33 D HA -0.109 4.531 4.640 -0.000 0.000 0.196 33 D C 2.297 178.613 176.300 0.026 0.000 0.992 33 D CA 1.769 55.788 54.000 0.030 0.000 0.833 33 D CB -0.470 40.344 40.800 0.024 0.000 0.954 33 D HN 0.533 nan 8.370 nan 0.000 0.455 34 A N 0.933 123.769 122.820 0.028 0.000 1.877 34 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 34 A C 2.460 180.057 177.584 0.021 0.000 1.186 34 A CA 0.885 52.935 52.037 0.022 0.000 0.620 34 A CB -0.827 18.186 19.000 0.022 0.000 0.822 34 A HN 0.183 nan 8.150 nan 0.000 0.443 35 L N -1.072 120.167 121.223 0.027 0.000 2.042 35 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 35 L C 2.568 179.449 176.870 0.018 0.000 1.076 35 L CA 1.291 56.145 54.840 0.023 0.000 0.749 35 L CB -0.563 41.514 42.059 0.030 0.000 0.893 35 L HN 0.467 nan 8.230 nan 0.000 0.432 36 L N 0.113 121.347 121.223 0.020 0.000 2.056 36 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 36 L C 2.031 178.908 176.870 0.011 0.000 1.078 36 L CA 1.881 56.730 54.840 0.014 0.000 0.749 36 L CB -0.680 41.389 42.059 0.016 0.000 0.901 36 L HN 0.199 nan 8.230 nan 0.000 0.433 37 D N -0.733 119.674 120.400 0.012 0.000 2.104 37 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 37 D C 2.178 178.483 176.300 0.009 0.000 0.994 37 D CA 1.572 55.578 54.000 0.010 0.000 0.830 37 D CB -0.509 40.297 40.800 0.011 0.000 0.959 37 D HN 0.413 nan 8.370 nan 0.000 0.452 38 G N 0.013 108.819 108.800 0.009 0.000 2.440 38 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 38 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 38 G C 1.706 176.609 174.900 0.007 0.000 1.154 38 G CA 1.399 46.504 45.100 0.008 0.000 0.767 38 G HN 0.456 nan 8.290 nan 0.000 0.552 39 A N 0.697 123.521 122.820 0.006 0.000 1.873 39 A HA 0.028 4.348 4.320 -0.000 0.000 0.215 39 A C 2.441 180.027 177.584 0.004 0.000 1.186 39 A CA 1.573 53.612 52.037 0.004 0.000 0.616 39 A CB -0.398 18.603 19.000 0.002 0.000 0.823 39 A HN 0.339 nan 8.150 nan 0.000 0.442 40 R N -0.183 120.320 120.500 0.004 0.000 2.081 40 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 40 R C 2.217 178.520 176.300 0.006 0.000 1.131 40 R CA 1.653 57.756 56.100 0.005 0.000 0.960 40 R CB -0.282 30.022 30.300 0.006 0.000 0.856 40 R HN 0.515 nan 8.270 nan 0.000 0.436 41 K N 0.138 120.541 120.400 0.006 0.000 2.026 41 K HA -0.110 4.210 4.320 -0.000 0.000 0.208 41 K C 2.102 178.705 176.600 0.005 0.000 1.048 41 K CA 1.417 57.707 56.287 0.005 0.000 0.929 41 K CB -0.155 32.348 32.500 0.005 0.000 0.713 41 K HN 0.009 nan 8.250 nan 0.000 0.439 42 V N 1.460 121.377 119.914 0.005 0.000 2.295 42 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 42 V C 2.394 178.491 176.094 0.005 0.000 1.049 42 V CA 2.040 64.343 62.300 0.005 0.000 1.024 42 V CB -0.702 31.123 31.823 0.004 0.000 0.648 42 V HN 0.365 nan 8.190 nan 0.000 0.447 43 A N 0.017 122.840 122.820 0.006 0.000 1.883 43 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 43 A C 2.425 180.014 177.584 0.008 0.000 1.186 43 A CA 2.314 54.356 52.037 0.007 0.000 0.624 43 A CB -0.847 18.157 19.000 0.008 0.000 0.822 43 A HN 0.578 nan 8.150 nan 0.000 0.444 44 A N -0.598 122.226 122.820 0.007 0.000 1.873 44 A HA 0.146 4.465 4.320 -0.000 0.000 0.215 44 A C 2.431 180.019 177.584 0.006 0.000 1.186 44 A CA 1.859 53.900 52.037 0.007 0.000 0.616 44 A CB -1.437 17.567 19.000 0.006 0.000 0.823 44 A HN 0.815 nan 8.150 nan 0.000 0.442 45 G N -1.369 107.434 108.800 0.005 0.000 2.462 45 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 45 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 45 G C 1.197 176.099 174.900 0.004 0.000 1.121 45 G CA 1.355 46.457 45.100 0.004 0.000 0.758 45 G HN 0.535 nan 8.290 nan 0.000 0.559 46 C N 0.288 119.591 119.300 0.005 0.000 2.754 46 C HA 0.540 5.000 4.460 -0.000 0.000 0.276 46 C C 1.966 176.959 174.990 0.005 0.000 1.264 46 C CA -0.219 58.802 59.018 0.004 0.000 1.700 46 C CB -0.834 26.909 27.740 0.005 0.000 1.885 46 C HN 0.782 nan 8.230 nan 0.000 0.607 47 G N 1.258 110.061 108.800 0.005 0.000 2.160 47 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.244 47 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.244 47 G C -0.043 174.861 174.900 0.008 0.000 1.022 47 G CA -0.233 44.870 45.100 0.005 0.000 0.741 47 G HN 0.539 nan 8.290 nan 0.000 0.508 48 L N 0.339 121.569 121.223 0.010 0.000 2.417 48 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 48 L C 0.582 177.462 176.870 0.016 0.000 1.158 48 L CA -0.813 54.036 54.840 0.015 0.000 0.819 48 L CB 0.355 42.425 42.059 0.019 0.000 1.112 48 L HN 0.063 nan 8.230 nan 0.000 0.458 49 D N 1.365 121.777 120.400 0.019 0.000 2.449 49 D HA -0.090 4.550 4.640 -0.000 0.000 0.236 49 D C 0.141 176.457 176.300 0.027 0.000 1.149 49 D CA 0.145 54.158 54.000 0.021 0.000 0.878 49 D CB 0.375 41.189 40.800 0.023 0.000 1.198 49 D HN 0.397 nan 8.370 nan 0.000 0.446 50 D N 2.117 122.531 120.400 0.024 0.000 2.661 50 D HA -0.047 4.593 4.640 -0.000 0.000 0.244 50 D C -1.937 174.385 176.300 0.036 0.000 1.196 50 D CA -0.601 53.414 54.000 0.025 0.000 0.881 50 D CB 0.468 41.281 40.800 0.022 0.000 1.141 50 D HN 0.121 nan 8.370 nan 0.000 0.530 51 P HA 0.030 nan 4.420 nan 0.000 0.272 51 P C -0.512 176.803 177.300 0.026 0.000 1.223 51 P CA -0.352 62.767 63.100 0.031 0.000 0.784 51 P CB 0.461 32.164 31.700 0.005 0.000 0.923 52 T N 1.511 116.080 114.554 0.025 0.000 2.769 52 T HA 0.228 4.578 4.350 -0.000 0.000 0.293 52 T C 0.220 174.884 174.700 -0.060 0.000 0.931 52 T CA -0.062 62.041 62.100 0.005 0.000 1.139 52 T CB -0.122 68.764 68.868 0.031 0.000 0.881 52 T HN 0.100 nan 8.240 nan 0.000 0.532 53 V N 5.158 125.058 119.914 -0.024 0.000 2.409 53 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 53 V C -0.133 175.952 176.094 -0.016 0.000 1.020 53 V CA -0.685 61.599 62.300 -0.025 0.000 0.848 53 V CB 1.775 33.593 31.823 -0.010 0.000 0.990 53 V HN 0.661 nan 8.190 nan 0.000 0.430 54 V N 5.634 125.535 119.914 -0.021 0.000 2.588 54 V HA 0.638 4.757 4.120 -0.000 0.000 0.304 54 V C -0.360 175.734 176.094 0.000 0.000 1.042 54 V CA -0.949 61.346 62.300 -0.008 0.000 0.877 54 V CB 2.278 34.093 31.823 -0.013 0.000 0.996 54 V HN 0.742 nan 8.190 nan 0.000 0.425 55 R N 2.844 123.350 120.500 0.010 0.000 2.407 55 R HA 0.779 5.119 4.340 -0.000 0.000 0.303 55 R C -0.509 175.806 176.300 0.025 0.000 0.981 55 R CA -0.449 55.662 56.100 0.019 0.000 0.905 55 R CB 1.851 32.163 30.300 0.021 0.000 1.099 55 R HN 0.693 nan 8.270 nan 0.000 0.459 56 V N -0.453 119.483 119.914 0.036 0.000 3.074 56 V HA 0.443 4.563 4.120 -0.000 0.000 0.314 56 V C 1.151 177.288 176.094 0.072 0.000 1.117 56 V CA -0.964 61.363 62.300 0.044 0.000 1.014 56 V CB 1.823 33.667 31.823 0.036 0.000 1.057 56 V HN 0.633 nan 8.190 nan 0.000 0.438 57 L N 1.205 122.480 121.223 0.087 0.000 2.044 57 L HA 0.400 4.740 4.340 -0.000 0.000 0.205 57 L C 1.385 178.395 176.870 0.234 0.000 1.075 57 L CA 1.913 56.839 54.840 0.143 0.000 0.747 57 L CB -0.346 41.797 42.059 0.141 0.000 0.903 57 L HN 0.971 nan 8.230 nan 0.000 0.435 58 G N -2.860 106.037 108.800 0.161 0.000 2.658 58 G HA2 0.493 4.453 3.960 -0.000 0.000 0.292 58 G HA3 0.493 4.453 3.960 -0.000 0.000 0.292 58 G C 0.356 175.265 174.900 0.015 0.000 1.320 58 G CA 0.088 45.247 45.100 0.098 0.000 0.933 58 G HN 0.044 nan 8.290 nan 0.000 0.476 59 A N -0.222 122.570 122.820 -0.046 0.000 1.972 59 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 59 A C 2.213 179.762 177.584 -0.058 0.000 1.169 59 A CA 1.230 53.239 52.037 -0.047 0.000 0.635 59 A CB -0.486 18.468 19.000 -0.077 0.000 0.810 59 A HN 0.579 nan 8.150 nan 0.000 0.446 60 I N -0.567 119.955 120.570 -0.079 0.000 2.454 60 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 60 I C 1.995 178.093 176.117 -0.031 0.000 1.156 60 I CA 1.329 62.591 61.300 -0.063 0.000 1.433 60 I CB -0.217 37.741 38.000 -0.069 0.000 1.082 60 I HN 0.273 nan 8.210 nan 0.000 0.432 61 E N 0.514 120.706 120.200 -0.014 0.000 2.435 61 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 61 E C 2.000 178.599 176.600 -0.001 0.000 1.029 61 E CA 0.414 56.814 56.400 0.001 0.000 0.865 61 E CB -0.075 29.637 29.700 0.019 0.000 0.833 61 E HN 0.455 nan 8.360 nan 0.000 0.510 62 I N 1.106 121.672 120.570 -0.007 0.000 2.127 62 I HA -0.220 3.950 4.170 -0.000 0.000 0.241 62 I C -0.762 175.348 176.117 -0.011 0.000 1.075 62 I CA 1.226 62.521 61.300 -0.008 0.000 1.334 62 I CB -1.181 36.812 38.000 -0.012 0.000 1.040 62 I HN 0.112 nan 8.210 nan 0.000 0.405 63 P HA -0.155 nan 4.420 nan 0.000 0.216 63 P C 1.975 179.270 177.300 -0.007 0.000 1.150 63 P CA 1.099 64.191 63.100 -0.014 0.000 0.837 63 P CB 0.033 31.721 31.700 -0.019 0.000 0.786 64 V N -0.546 119.365 119.914 -0.005 0.000 2.515 64 V HA -0.157 3.962 4.120 -0.000 0.000 0.250 64 V C 2.042 178.138 176.094 0.003 0.000 1.058 64 V CA 1.716 64.016 62.300 -0.000 0.000 1.064 64 V CB -0.699 31.125 31.823 0.001 0.000 0.675 64 V HN -0.086 nan 8.190 nan 0.000 0.461 65 V N 0.152 120.067 119.914 0.002 0.000 2.488 65 V HA -0.042 4.078 4.120 -0.000 0.000 0.246 65 V C 2.747 178.839 176.094 -0.002 0.000 1.046 65 V CA 1.527 63.829 62.300 0.003 0.000 1.053 65 V CB -0.835 30.989 31.823 0.002 0.000 0.679 65 V HN 0.597 nan 8.190 nan 0.000 0.458 66 A N -0.396 122.420 122.820 -0.008 0.000 1.940 66 A HA -0.335 3.985 4.320 -0.000 0.000 0.219 66 A C 2.246 179.832 177.584 0.003 0.000 1.176 66 A CA 2.278 54.309 52.037 -0.011 0.000 0.631 66 A CB -0.560 18.432 19.000 -0.013 0.000 0.814 66 A HN 0.606 nan 8.150 nan 0.000 0.446 67 Q N -0.760 119.043 119.800 0.006 0.000 2.061 67 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 67 Q C 2.045 178.059 176.000 0.024 0.000 0.984 67 Q CA 2.058 57.868 55.803 0.013 0.000 0.846 67 Q CB -0.165 28.578 28.738 0.008 0.000 0.902 67 Q HN 0.642 nan 8.270 nan 0.000 0.421 68 E N 0.437 120.652 120.200 0.024 0.000 2.072 68 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 68 E C 1.976 178.614 176.600 0.064 0.000 0.985 68 E CA 1.223 57.645 56.400 0.036 0.000 0.801 68 E CB -0.344 29.374 29.700 0.030 0.000 0.750 68 E HN 0.468 nan 8.360 nan 0.000 0.452 69 L N -0.093 121.165 121.223 0.059 0.000 2.083 69 L HA -0.108 4.232 4.340 -0.000 0.000 0.209 69 L C 2.452 179.440 176.870 0.197 0.000 1.083 69 L CA 1.049 55.952 54.840 0.105 0.000 0.752 69 L CB -0.575 41.452 42.059 -0.053 0.000 0.899 69 L HN 0.195 nan 8.230 nan 0.000 0.433 70 A N 0.156 123.034 122.820 0.097 0.000 2.076 70 A HA -0.197 4.122 4.320 -0.000 0.000 0.220 70 A C 2.298 179.934 177.584 0.088 0.000 1.160 70 A CA 1.319 53.412 52.037 0.092 0.000 0.653 70 A CB -0.501 18.527 19.000 0.047 0.000 0.801 70 A HN 0.390 nan 8.150 nan 0.000 0.455 71 R N -1.322 119.226 120.500 0.079 0.000 2.235 71 R HA -0.010 4.329 4.340 -0.000 0.000 0.213 71 R C 0.914 177.223 176.300 0.016 0.000 1.059 71 R CA 1.175 57.300 56.100 0.041 0.000 0.997 71 R CB -0.098 30.222 30.300 0.033 0.000 0.884 71 R HN 0.455 nan 8.270 nan 0.000 0.462 72 N N -0.453 118.261 118.700 0.025 0.000 2.184 72 N HA 0.063 4.803 4.740 -0.000 0.000 0.234 72 N C -1.278 173.962 175.510 -0.450 0.000 1.282 72 N CA -0.002 52.948 53.050 -0.166 0.000 0.877 72 N CB 0.567 38.938 38.487 -0.193 0.000 1.184 72 N HN 0.121 nan 8.380 nan 0.000 0.510 73 H N -1.554 117.518 119.070 0.004 0.000 2.928 73 H HA 0.356 4.912 4.556 0.000 0.000 0.371 73 H C -0.150 175.181 175.328 0.005 0.000 1.186 73 H CA -0.722 55.329 56.048 0.005 0.000 1.134 73 H CB 1.434 31.198 29.762 0.005 0.000 1.824 73 H HN -0.127 nan 8.280 nan 0.000 0.554 74 D N 0.269 120.743 120.400 0.123 0.000 2.333 74 D HA 0.268 4.908 4.640 -0.000 0.000 0.208 74 D C 0.101 176.439 176.300 0.064 0.000 0.984 74 D CA 0.730 54.771 54.000 0.069 0.000 0.873 74 D CB 0.627 41.455 40.800 0.047 0.000 0.935 74 D HN 0.505 nan 8.370 nan 0.000 0.521 75 A N -0.073 122.795 122.820 0.080 0.000 2.605 75 A HA 0.551 4.871 4.320 -0.000 0.000 0.294 75 A C -1.443 176.154 177.584 0.021 0.000 1.062 75 A CA -0.578 51.485 52.037 0.043 0.000 0.682 75 A CB 1.613 20.630 19.000 0.028 0.000 1.278 75 A HN -0.113 nan 8.150 nan 0.000 0.410 76 V N 1.158 121.070 119.914 -0.004 0.000 2.638 76 V HA 0.555 4.674 4.120 -0.000 0.000 0.306 76 V C -0.540 175.537 176.094 -0.029 0.000 1.052 76 V CA -0.648 61.629 62.300 -0.040 0.000 0.885 76 V CB 1.772 33.571 31.823 -0.040 0.000 0.999 76 V HN 0.762 nan 8.190 nan 0.000 0.424 77 V N 3.733 123.625 119.914 -0.037 0.000 2.370 77 V HA 0.717 4.837 4.120 -0.000 0.000 0.279 77 V C 0.499 176.579 176.094 -0.023 0.000 1.029 77 V CA -0.427 61.859 62.300 -0.023 0.000 0.870 77 V CB 1.615 33.427 31.823 -0.018 0.000 0.984 77 V HN 1.003 nan 8.190 nan 0.000 0.451 78 A N 7.058 129.869 122.820 -0.016 0.000 2.260 78 A HA 0.829 5.149 4.320 -0.000 0.000 0.308 78 A C -0.678 176.904 177.584 -0.003 0.000 1.254 78 A CA -0.360 51.669 52.037 -0.012 0.000 0.874 78 A CB 0.232 19.224 19.000 -0.014 0.000 1.153 78 A HN 0.804 nan 8.150 nan 0.000 0.527 79 L N 2.602 123.828 121.223 0.005 0.000 2.365 79 L HA 0.868 5.207 4.340 -0.000 0.000 0.273 79 L C 0.557 177.448 176.870 0.034 0.000 1.000 79 L CA -0.371 54.480 54.840 0.018 0.000 0.819 79 L CB 2.350 44.421 42.059 0.020 0.000 1.284 79 L HN 0.925 nan 8.230 nan 0.000 0.418 80 G N 1.446 110.274 108.800 0.047 0.000 2.430 80 G HA2 0.577 4.537 3.960 -0.000 0.000 0.300 80 G HA3 0.577 4.537 3.960 -0.000 0.000 0.300 80 G C -2.087 172.869 174.900 0.094 0.000 1.330 80 G CA -0.458 44.689 45.100 0.079 0.000 0.813 80 G HN 0.298 nan 8.290 nan 0.000 0.487 81 V N -0.109 119.899 119.914 0.156 0.000 2.655 81 V HA 0.584 4.704 4.120 -0.000 0.000 0.301 81 V C -0.567 175.676 176.094 0.247 0.000 1.082 81 V CA -0.689 61.714 62.300 0.171 0.000 0.899 81 V CB 1.515 33.443 31.823 0.174 0.000 1.014 81 V HN 0.803 nan 8.190 nan 0.000 0.429 82 V N 5.944 125.956 119.914 0.165 0.000 2.409 82 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 82 V C -0.300 176.003 176.094 0.348 0.000 1.020 82 V CA -0.404 62.021 62.300 0.209 0.000 0.848 82 V CB 1.758 33.586 31.823 0.009 0.000 0.990 82 V HN 0.726 nan 8.190 nan 0.000 0.430 83 I N 4.064 124.830 120.570 0.327 0.000 2.406 83 I HA 0.506 4.676 4.170 -0.000 0.000 0.290 83 I C 0.462 176.642 176.117 0.106 0.000 0.999 83 I CA -0.686 60.698 61.300 0.141 0.000 1.124 83 I CB 1.687 39.653 38.000 -0.056 0.000 1.289 83 I HN 0.584 nan 8.210 nan 0.000 0.441 84 R N 3.657 123.921 120.500 -0.393 0.000 2.585 84 R HA 0.252 4.592 4.340 -0.000 0.000 0.275 84 R C 0.334 176.560 176.300 -0.124 0.000 1.018 84 R CA 0.453 56.225 56.100 -0.546 0.000 1.072 84 R CB 0.591 30.316 30.300 -0.959 0.000 0.953 84 R HN 0.906 nan 8.270 nan 0.000 0.419 85 G N 1.095 109.898 108.800 0.005 0.000 3.099 85 G HA2 0.039 3.999 3.960 -0.000 0.000 0.151 85 G HA3 0.039 3.999 3.960 -0.000 0.000 0.151 85 G C -0.146 174.771 174.900 0.029 0.000 1.265 85 G CA -0.268 44.865 45.100 0.054 0.000 0.981 85 G HN 0.559 nan 8.290 nan 0.000 0.601 86 Q N -0.289 119.543 119.800 0.053 0.000 2.402 86 Q HA 0.128 4.468 4.340 -0.000 0.000 0.206 86 Q C 1.353 177.386 176.000 0.055 0.000 0.919 86 Q CA 0.628 56.455 55.803 0.040 0.000 0.923 86 Q CB 0.279 29.039 28.738 0.038 0.000 1.048 86 Q HN 0.615 nan 8.270 nan 0.000 0.515 87 T N -2.812 111.796 114.554 0.090 0.000 2.938 87 T HA 0.431 4.781 4.350 -0.000 0.000 0.285 87 T C -2.075 172.721 174.700 0.161 0.000 1.028 87 T CA -1.900 60.270 62.100 0.118 0.000 1.005 87 T CB 1.689 70.634 68.868 0.129 0.000 1.157 87 T HN -0.260 nan 8.240 nan 0.000 0.550 88 P HA 0.038 nan 4.420 nan 0.000 0.231 88 P C 0.975 178.432 177.300 0.262 0.000 1.158 88 P CA 0.676 63.899 63.100 0.206 0.000 0.763 88 P CB -0.209 31.663 31.700 0.286 0.000 0.805 89 H N -1.107 118.091 119.070 0.212 0.000 2.353 89 H HA -0.189 4.366 4.556 -0.001 0.000 0.298 89 H C 1.686 177.106 175.328 0.154 0.000 1.103 89 H CA 1.551 57.728 56.048 0.216 0.000 1.293 89 H CB -0.881 28.959 29.762 0.131 0.000 1.372 89 H HN 0.072 nan 8.280 nan 0.000 0.501 90 F N 1.357 121.315 119.950 0.012 0.000 2.085 90 F HA -0.325 4.200 4.527 -0.002 0.000 0.299 90 F C 1.922 177.613 175.800 -0.182 0.000 1.096 90 F CA 2.205 60.158 58.000 -0.078 0.000 1.227 90 F CB -0.362 38.617 39.000 -0.035 0.000 0.983 90 F HN 0.201 nan 8.300 nan 0.000 0.482 91 D N -0.617 119.661 120.400 -0.204 0.000 2.123 91 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 91 D C 2.078 177.999 176.300 -0.632 0.000 0.992 91 D CA 1.942 55.648 54.000 -0.490 0.000 0.833 91 D CB -0.734 39.706 40.800 -0.600 0.000 0.954 91 D HN 0.420 nan 8.370 nan 0.000 0.455 92 Y N 0.333 120.491 120.300 -0.236 0.000 2.337 92 Y HA -0.034 4.517 4.550 0.002 0.000 0.293 92 Y C 2.485 178.192 175.900 -0.321 0.000 1.123 92 Y CA 0.113 58.059 58.100 -0.258 0.000 1.201 92 Y CB -0.664 37.649 38.460 -0.245 0.000 1.011 92 Y HN -0.163 nan 8.280 nan 0.000 0.545 93 V N -1.478 118.245 119.914 -0.319 0.000 2.307 93 V HA -0.311 3.809 4.120 -0.000 0.000 0.245 93 V C 2.299 178.213 176.094 -0.300 0.000 1.045 93 V CA 1.742 63.854 62.300 -0.313 0.000 1.024 93 V CB -0.930 30.690 31.823 -0.339 0.000 0.651 93 V HN 0.509 nan 8.190 nan 0.000 0.449 94 C N -0.009 119.032 119.300 -0.432 0.000 2.446 94 C HA -0.133 4.327 4.460 -0.000 0.000 0.277 94 C C 2.530 177.367 174.990 -0.256 0.000 1.275 94 C CA 0.707 59.483 59.018 -0.403 0.000 1.727 94 C CB -1.055 26.309 27.740 -0.626 0.000 2.010 94 C HN 0.593 nan 8.230 nan 0.000 0.486 95 D N 1.144 121.404 120.400 -0.234 0.000 2.104 95 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 95 D C 2.311 178.555 176.300 -0.094 0.000 0.994 95 D CA 1.836 55.754 54.000 -0.136 0.000 0.830 95 D CB -0.573 40.173 40.800 -0.089 0.000 0.959 95 D HN 0.490 nan 8.370 nan 0.000 0.452 96 A N 0.516 123.280 122.820 -0.094 0.000 1.902 96 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 96 A C 2.557 180.097 177.584 -0.074 0.000 1.181 96 A CA 1.412 53.407 52.037 -0.071 0.000 0.623 96 A CB -0.786 18.169 19.000 -0.074 0.000 0.818 96 A HN 0.156 nan 8.150 nan 0.000 0.443 97 V N -0.333 119.522 119.914 -0.098 0.000 2.295 97 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 97 V C 2.762 178.814 176.094 -0.069 0.000 1.049 97 V CA 2.488 64.738 62.300 -0.084 0.000 1.024 97 V CB -1.293 30.468 31.823 -0.103 0.000 0.648 97 V HN 0.613 nan 8.190 nan 0.000 0.447 98 T N -0.334 114.172 114.554 -0.080 0.000 2.652 98 T HA -0.281 4.069 4.350 -0.000 0.000 0.267 98 T C 1.935 176.607 174.700 -0.046 0.000 1.039 98 T CA 1.904 63.965 62.100 -0.063 0.000 1.153 98 T CB -0.295 68.529 68.868 -0.073 0.000 0.863 98 T HN 0.564 nan 8.240 nan 0.000 0.428 99 Q N 0.199 119.971 119.800 -0.046 0.000 2.084 99 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 99 Q C 2.779 178.763 176.000 -0.027 0.000 0.978 99 Q CA 1.385 57.169 55.803 -0.032 0.000 0.844 99 Q CB -0.489 28.232 28.738 -0.028 0.000 0.898 99 Q HN 0.598 nan 8.270 nan 0.000 0.426 100 G N 1.040 109.822 108.800 -0.031 0.000 2.404 100 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.215 100 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.215 100 G C 1.422 176.309 174.900 -0.021 0.000 1.174 100 G CA 0.500 45.585 45.100 -0.025 0.000 0.780 100 G HN 0.154 nan 8.290 nan 0.000 0.537 101 L N 0.481 121.689 121.223 -0.026 0.000 2.093 101 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 101 L C 3.163 180.024 176.870 -0.016 0.000 1.085 101 L CA 1.414 56.242 54.840 -0.021 0.000 0.755 101 L CB -0.804 41.240 42.059 -0.024 0.000 0.904 101 L HN 0.178 nan 8.230 nan 0.000 0.435 102 T N -0.691 113.852 114.554 -0.018 0.000 2.708 102 T HA -0.231 4.119 4.350 -0.000 0.000 0.266 102 T C 1.990 176.684 174.700 -0.010 0.000 1.037 102 T CA 1.442 63.534 62.100 -0.014 0.000 1.146 102 T CB -0.218 68.640 68.868 -0.017 0.000 0.865 102 T HN 0.267 nan 8.240 nan 0.000 0.435 103 R N 0.701 121.194 120.500 -0.011 0.000 2.083 103 R HA -0.106 4.234 4.340 -0.000 0.000 0.237 103 R C 2.312 178.609 176.300 -0.005 0.000 1.137 103 R CA 1.431 57.526 56.100 -0.008 0.000 0.951 103 R CB -0.648 29.647 30.300 -0.009 0.000 0.851 103 R HN 0.227 nan 8.270 nan 0.000 0.434 104 V N 1.158 121.069 119.914 -0.005 0.000 2.343 104 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 104 V C 2.507 178.602 176.094 0.001 0.000 1.051 104 V CA 2.074 64.373 62.300 -0.001 0.000 1.036 104 V CB -0.523 31.299 31.823 -0.002 0.000 0.654 104 V HN 0.650 nan 8.190 nan 0.000 0.451 105 S N 0.286 115.986 115.700 -0.001 0.000 2.368 105 S HA -0.163 4.307 4.470 -0.000 0.000 0.225 105 S C 1.954 176.556 174.600 0.003 0.000 1.030 105 S CA 1.685 59.886 58.200 0.002 0.000 0.999 105 S CB -0.634 62.566 63.200 -0.000 0.000 0.844 105 S HN 0.522 nan 8.310 nan 0.000 0.459 106 L N 1.090 122.313 121.223 0.001 0.000 2.131 106 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 106 L C 2.392 179.264 176.870 0.003 0.000 1.087 106 L CA 1.149 55.990 54.840 0.001 0.000 0.767 106 L CB -0.662 41.397 42.059 -0.001 0.000 0.917 106 L HN 0.207 nan 8.230 nan 0.000 0.441 107 D N 0.012 120.413 120.400 0.002 0.000 2.117 107 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 107 D C 2.270 178.573 176.300 0.006 0.000 0.987 107 D CA 1.821 55.823 54.000 0.003 0.000 0.829 107 D CB 0.011 40.813 40.800 0.003 0.000 0.961 107 D HN 0.304 nan 8.370 nan 0.000 0.460 108 S N -1.240 114.465 115.700 0.008 0.000 2.556 108 S HA 0.100 4.570 4.470 -0.000 0.000 0.216 108 S C 0.667 175.275 174.600 0.013 0.000 0.970 108 S CA 0.119 58.327 58.200 0.013 0.000 0.912 108 S CB 0.219 63.430 63.200 0.018 0.000 0.790 108 S HN -0.019 nan 8.310 nan 0.000 0.504 109 S N 1.022 116.728 115.700 0.010 0.000 3.549 109 S HA -0.125 4.344 4.470 -0.000 0.000 0.366 109 S C -0.106 174.503 174.600 0.015 0.000 1.012 109 S CA 1.009 59.216 58.200 0.011 0.000 1.141 109 S CB -2.210 60.996 63.200 0.010 0.000 0.910 109 S HN 0.777 nan 8.310 nan 0.000 0.471 110 T N 2.236 116.800 114.554 0.016 0.000 2.881 110 T HA 0.512 4.862 4.350 -0.000 0.000 0.290 110 T C -2.833 171.877 174.700 0.016 0.000 1.000 110 T CA -1.477 60.635 62.100 0.021 0.000 0.978 110 T CB 1.979 70.865 68.868 0.029 0.000 0.997 110 T HN -0.170 nan 8.240 nan 0.000 0.443 111 P HA 0.242 nan 4.420 nan 0.000 0.267 111 P C -0.746 176.558 177.300 0.007 0.000 1.205 111 P CA -0.357 62.749 63.100 0.010 0.000 0.765 111 P CB 0.301 32.008 31.700 0.011 0.000 0.828 112 I N 2.442 123.013 120.570 0.001 0.000 2.464 112 I HA 0.331 4.501 4.170 -0.000 0.000 0.277 112 I C 0.500 176.614 176.117 -0.006 0.000 1.040 112 I CA -1.219 60.078 61.300 -0.004 0.000 1.153 112 I CB 0.532 38.528 38.000 -0.006 0.000 1.274 112 I HN 0.286 nan 8.210 nan 0.000 0.469 113 A N 5.631 128.447 122.820 -0.006 0.000 2.425 113 A HA 0.236 4.555 4.320 -0.000 0.000 0.249 113 A C 0.428 178.007 177.584 -0.008 0.000 1.084 113 A CA -0.221 51.813 52.037 -0.006 0.000 0.781 113 A CB 0.194 19.191 19.000 -0.004 0.000 1.019 113 A HN 0.690 nan 8.150 nan 0.000 0.490 114 N N 1.965 120.660 118.700 -0.008 0.000 2.500 114 N HA 0.286 5.026 4.740 -0.000 0.000 0.236 114 N C 0.327 175.833 175.510 -0.005 0.000 1.022 114 N CA 0.345 53.389 53.050 -0.010 0.000 0.935 114 N CB 1.067 39.545 38.487 -0.015 0.000 1.147 114 N HN 0.687 nan 8.380 nan 0.000 0.512 115 G N 2.327 111.125 108.800 -0.003 0.000 4.098 115 G HA2 0.204 4.164 3.960 -0.000 0.000 0.300 115 G HA3 0.204 4.164 3.960 -0.000 0.000 0.300 115 G C -0.198 174.708 174.900 0.009 0.000 1.187 115 G CA -0.166 44.936 45.100 0.004 0.000 0.964 115 G HN 0.359 nan 8.290 nan 0.000 0.559 116 V N 2.132 122.047 119.914 0.002 0.000 2.334 116 V HA 0.294 4.414 4.120 -0.000 0.000 0.267 116 V C 0.462 176.562 176.094 0.010 0.000 1.040 116 V CA -0.657 61.646 62.300 0.006 0.000 0.866 116 V CB 1.049 32.864 31.823 -0.014 0.000 1.019 116 V HN 0.243 nan 8.190 nan 0.000 0.468 117 L N 4.987 126.227 121.223 0.029 0.000 2.456 117 L HA 0.367 4.707 4.340 -0.000 0.000 0.272 117 L C 0.676 177.583 176.870 0.061 0.000 1.189 117 L CA 0.242 55.105 54.840 0.039 0.000 0.846 117 L CB 1.044 43.126 42.059 0.038 0.000 1.111 117 L HN 0.799 nan 8.230 nan 0.000 0.475 118 T N -1.412 113.195 114.554 0.089 0.000 3.068 118 T HA 0.454 4.803 4.350 -0.000 0.000 0.364 118 T C -0.251 174.611 174.700 0.270 0.000 1.161 118 T CA -0.778 61.441 62.100 0.198 0.000 1.155 118 T CB 0.901 69.823 68.868 0.089 0.000 1.060 118 T HN 0.659 nan 8.240 nan 0.000 0.513 119 T N 0.247 114.934 114.554 0.221 0.000 2.942 119 T HA 0.509 4.859 4.350 -0.000 0.000 0.289 119 T C 0.681 175.299 174.700 -0.136 0.000 1.044 119 T CA -0.952 61.173 62.100 0.042 0.000 1.023 119 T CB 1.616 70.485 68.868 0.000 0.000 1.123 119 T HN 0.188 nan 8.240 nan 0.000 0.512 120 N N 0.747 119.344 118.700 -0.173 0.000 2.376 120 N HA 0.079 4.819 4.740 -0.000 0.000 0.177 120 N C 0.924 176.331 175.510 -0.171 0.000 1.024 120 N CA 1.082 53.979 53.050 -0.254 0.000 0.893 120 N CB 0.030 38.407 38.487 -0.183 0.000 0.980 120 N HN 0.952 nan 8.380 nan 0.000 0.439 121 T N -3.101 111.388 114.554 -0.108 0.000 2.906 121 T HA 0.303 4.653 4.350 -0.000 0.000 0.295 121 T C 0.823 175.480 174.700 -0.072 0.000 1.075 121 T CA -0.808 61.245 62.100 -0.077 0.000 1.005 121 T CB 2.818 71.653 68.868 -0.056 0.000 1.136 121 T HN -0.020 nan 8.240 nan 0.000 0.498 122 E N 0.482 120.643 120.200 -0.064 0.000 2.077 122 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 122 E C 1.721 178.293 176.600 -0.046 0.000 0.989 122 E CA 1.527 57.885 56.400 -0.071 0.000 0.800 122 E CB -0.054 29.619 29.700 -0.045 0.000 0.746 122 E HN 0.840 nan 8.360 nan 0.000 0.452 123 E N 0.257 120.437 120.200 -0.033 0.000 2.049 123 E HA -0.307 4.043 4.350 -0.000 0.000 0.198 123 E C 2.206 178.792 176.600 -0.023 0.000 1.007 123 E CA 1.795 58.181 56.400 -0.023 0.000 0.809 123 E CB -0.026 29.662 29.700 -0.020 0.000 0.749 123 E HN 0.371 nan 8.360 nan 0.000 0.450 124 Q N -0.379 119.404 119.800 -0.029 0.000 2.096 124 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 124 Q C 2.140 178.129 176.000 -0.018 0.000 0.982 124 Q CA 1.553 57.342 55.803 -0.023 0.000 0.850 124 Q CB -0.176 28.546 28.738 -0.027 0.000 0.901 124 Q HN 0.365 nan 8.270 nan 0.000 0.422 125 A N 0.617 123.420 122.820 -0.028 0.000 1.898 125 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 125 A C 2.052 179.629 177.584 -0.012 0.000 1.181 125 A CA 0.938 52.961 52.037 -0.022 0.000 0.620 125 A CB -0.633 18.335 19.000 -0.052 0.000 0.819 125 A HN 0.285 nan 8.150 nan 0.000 0.442 126 L N -0.454 120.760 121.223 -0.015 0.000 2.042 126 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 126 L C 2.219 179.088 176.870 -0.002 0.000 1.076 126 L CA 1.713 56.550 54.840 -0.005 0.000 0.749 126 L CB -0.568 41.487 42.059 -0.006 0.000 0.893 126 L HN 0.338 nan 8.230 nan 0.000 0.432 127 D N -0.060 120.337 120.400 -0.005 0.000 2.350 127 D HA -0.124 4.516 4.640 -0.000 0.000 0.216 127 D C 1.846 178.146 176.300 -0.000 0.000 0.968 127 D CA 0.916 54.914 54.000 -0.003 0.000 0.894 127 D CB 0.212 41.008 40.800 -0.005 0.000 0.909 127 D HN 0.176 nan 8.370 nan 0.000 0.520 128 R N -1.170 119.331 120.500 0.001 0.000 2.476 128 R HA 0.403 4.743 4.340 -0.000 0.000 0.276 128 R C 0.911 177.216 176.300 0.008 0.000 0.941 128 R CA 0.265 56.368 56.100 0.005 0.000 1.088 128 R CB 0.977 31.280 30.300 0.006 0.000 1.216 128 R HN -0.040 nan 8.270 nan 0.000 0.533 129 A N 0.396 123.221 122.820 0.008 0.000 2.423 129 A HA 0.358 4.678 4.320 -0.000 0.000 0.246 129 A C 1.151 178.741 177.584 0.011 0.000 1.278 129 A CA 0.324 52.369 52.037 0.012 0.000 0.903 129 A CB 0.061 19.071 19.000 0.016 0.000 0.997 129 A HN 0.302 nan 8.150 nan 0.000 0.510 130 G N -0.321 108.484 108.800 0.008 0.000 2.198 130 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.260 130 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.260 130 G C 0.123 175.027 174.900 0.007 0.000 1.025 130 G CA 0.530 45.634 45.100 0.007 0.000 0.769 130 G HN 0.472 nan 8.290 nan 0.000 0.507 131 L N -0.811 120.416 121.223 0.007 0.000 2.466 131 L HA 0.294 4.634 4.340 -0.000 0.000 0.257 131 L C -0.138 176.734 176.870 0.005 0.000 1.189 131 L CA -1.830 53.014 54.840 0.006 0.000 0.813 131 L CB 0.446 42.509 42.059 0.007 0.000 1.118 131 L HN -0.101 nan 8.230 nan 0.000 0.471 132 P HA -0.183 nan 4.420 nan 0.000 0.216 132 P C 0.995 178.296 177.300 0.002 0.000 1.154 132 P CA 1.532 64.634 63.100 0.003 0.000 0.865 132 P CB -0.039 31.663 31.700 0.003 0.000 0.789 133 T N -5.414 109.142 114.554 0.002 0.000 3.163 133 T HA 0.225 4.575 4.350 -0.000 0.000 0.252 133 T C 0.590 175.290 174.700 0.001 0.000 1.056 133 T CA -0.342 61.759 62.100 0.001 0.000 0.947 133 T CB -0.540 68.329 68.868 0.001 0.000 1.016 133 T HN -0.128 nan 8.240 nan 0.000 0.554 134 S N 1.174 116.875 115.700 0.002 0.000 2.565 134 S HA 0.599 5.069 4.470 -0.000 0.000 0.274 134 S C 1.637 176.237 174.600 0.001 0.000 1.309 134 S CA -0.315 57.886 58.200 0.001 0.000 1.043 134 S CB 1.205 64.406 63.200 0.003 0.000 0.939 134 S HN 0.520 nan 8.310 nan 0.000 0.504 135 A N 2.358 125.178 122.820 0.000 0.000 1.969 135 A HA 0.033 4.353 4.320 -0.000 0.000 0.218 135 A C 0.785 178.370 177.584 0.001 0.000 1.169 135 A CA 1.062 53.099 52.037 0.000 0.000 0.635 135 A CB -0.054 18.946 19.000 -0.001 0.000 0.810 135 A HN 0.795 nan 8.150 nan 0.000 0.445 136 E N -1.360 118.841 120.200 0.002 0.000 2.393 136 E HA 0.349 4.699 4.350 -0.000 0.000 0.273 136 E C -1.882 174.720 176.600 0.004 0.000 0.918 136 E CA -0.708 55.694 56.400 0.003 0.000 0.773 136 E CB 1.629 31.331 29.700 0.003 0.000 1.275 136 E HN 0.115 nan 8.360 nan 0.000 0.451 137 D N 1.844 122.246 120.400 0.005 0.000 2.432 137 D HA 0.126 4.766 4.640 -0.000 0.000 0.265 137 D C 0.252 176.556 176.300 0.007 0.000 1.160 137 D CA -0.267 53.737 54.000 0.006 0.000 0.911 137 D CB 1.025 41.828 40.800 0.005 0.000 1.052 137 D HN 0.206 nan 8.370 nan 0.000 0.508 138 K N 1.813 122.218 120.400 0.008 0.000 2.155 138 K HA 0.043 4.363 4.320 -0.000 0.000 0.203 138 K C 1.799 178.404 176.600 0.008 0.000 1.052 138 K CA 1.516 57.807 56.287 0.008 0.000 0.948 138 K CB -0.333 32.173 32.500 0.011 0.000 0.728 138 K HN 0.389 nan 8.250 nan 0.000 0.448 139 G N 0.138 108.944 108.800 0.010 0.000 2.421 139 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.216 139 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.216 139 G C 1.628 176.532 174.900 0.006 0.000 1.171 139 G CA 1.024 46.130 45.100 0.009 0.000 0.775 139 G HN 0.429 nan 8.290 nan 0.000 0.543 140 A N 0.437 123.261 122.820 0.006 0.000 1.877 140 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 140 A C 2.347 179.933 177.584 0.004 0.000 1.186 140 A CA 2.024 54.063 52.037 0.005 0.000 0.620 140 A CB -0.558 18.445 19.000 0.005 0.000 0.822 140 A HN 0.451 nan 8.150 nan 0.000 0.443 141 Q N -0.666 119.137 119.800 0.004 0.000 2.061 141 Q HA -0.168 4.171 4.340 -0.000 0.000 0.204 141 Q C 2.422 178.424 176.000 0.002 0.000 0.984 141 Q CA 1.598 57.403 55.803 0.003 0.000 0.846 141 Q CB -0.435 28.305 28.738 0.003 0.000 0.902 141 Q HN 0.693 nan 8.270 nan 0.000 0.421 142 A N 0.338 123.159 122.820 0.002 0.000 1.933 142 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 142 A C 2.208 179.792 177.584 0.000 0.000 1.175 142 A CA 1.879 53.916 52.037 0.001 0.000 0.628 142 A CB -0.745 18.255 19.000 0.000 0.000 0.814 142 A HN 0.335 nan 8.150 nan 0.000 0.444 143 T N -0.506 114.049 114.554 0.001 0.000 2.812 143 T HA -0.065 4.285 4.350 -0.000 0.000 0.264 143 T C 1.881 176.582 174.700 0.003 0.000 1.042 143 T CA 1.342 63.443 62.100 0.001 0.000 1.140 143 T CB -0.350 68.519 68.868 0.001 0.000 0.870 143 T HN 0.155 nan 8.240 nan 0.000 0.445 144 V N 1.944 121.860 119.914 0.003 0.000 2.287 144 V HA -0.197 3.922 4.120 -0.000 0.000 0.248 144 V C 2.921 179.017 176.094 0.003 0.000 1.053 144 V CA 1.792 64.094 62.300 0.003 0.000 1.027 144 V CB -1.248 30.576 31.823 0.003 0.000 0.646 144 V HN 0.528 nan 8.190 nan 0.000 0.447 145 A N -0.003 122.819 122.820 0.003 0.000 1.877 145 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 145 A C 2.452 180.039 177.584 0.004 0.000 1.186 145 A CA 2.208 54.246 52.037 0.003 0.000 0.620 145 A CB -0.876 18.125 19.000 0.002 0.000 0.822 145 A HN 0.582 nan 8.150 nan 0.000 0.443 146 A N -0.162 122.660 122.820 0.004 0.000 1.883 146 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 146 A C 2.204 179.794 177.584 0.009 0.000 1.186 146 A CA 1.645 53.685 52.037 0.006 0.000 0.624 146 A CB -0.674 18.328 19.000 0.003 0.000 0.822 146 A HN 0.489 nan 8.150 nan 0.000 0.444 147 L N -0.972 120.256 121.223 0.008 0.000 2.027 147 L HA -0.166 4.174 4.340 -0.000 0.000 0.206 147 L C 3.124 179.999 176.870 0.008 0.000 1.074 147 L CA 1.115 55.961 54.840 0.010 0.000 0.745 147 L CB -0.697 41.367 42.059 0.008 0.000 0.898 147 L HN 0.433 nan 8.230 nan 0.000 0.433 148 A N -0.166 122.658 122.820 0.006 0.000 1.902 148 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 148 A C 2.365 179.953 177.584 0.007 0.000 1.181 148 A CA 2.348 54.388 52.037 0.006 0.000 0.623 148 A CB -0.906 18.096 19.000 0.004 0.000 0.818 148 A HN 0.418 nan 8.150 nan 0.000 0.443 149 T N 0.269 114.828 114.554 0.008 0.000 2.777 149 T HA 0.056 4.406 4.350 -0.000 0.000 0.266 149 T C 2.240 176.948 174.700 0.013 0.000 1.040 149 T CA 1.364 63.470 62.100 0.010 0.000 1.141 149 T CB -0.462 68.412 68.868 0.009 0.000 0.868 149 T HN 0.587 nan 8.240 nan 0.000 0.444 150 A N 1.533 124.361 122.820 0.014 0.000 1.883 150 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 150 A C 2.320 179.913 177.584 0.015 0.000 1.186 150 A CA 1.302 53.349 52.037 0.018 0.000 0.624 150 A CB -0.955 18.058 19.000 0.021 0.000 0.822 150 A HN 0.466 nan 8.150 nan 0.000 0.444 151 L N -0.938 120.291 121.223 0.010 0.000 2.046 151 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 151 L C 2.839 179.714 176.870 0.008 0.000 1.077 151 L CA 1.817 56.660 54.840 0.004 0.000 0.747 151 L CB -0.992 41.066 42.059 -0.001 0.000 0.896 151 L HN 0.360 nan 8.230 nan 0.000 0.432 152 T N 0.367 114.928 114.554 0.012 0.000 2.684 152 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 152 T C 1.957 176.674 174.700 0.029 0.000 1.036 152 T CA 1.381 63.492 62.100 0.018 0.000 1.148 152 T CB -0.275 68.602 68.868 0.015 0.000 0.863 152 T HN 0.190 nan 8.240 nan 0.000 0.436 153 L N 0.307 121.546 121.223 0.027 0.000 2.093 153 L HA -0.037 4.303 4.340 -0.000 0.000 0.208 153 L C 2.916 179.815 176.870 0.049 0.000 1.085 153 L CA 1.164 56.023 54.840 0.033 0.000 0.755 153 L CB -0.469 41.605 42.059 0.026 0.000 0.904 153 L HN 0.134 nan 8.230 nan 0.000 0.435 154 R N -0.034 120.491 120.500 0.042 0.000 2.105 154 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 154 R C 2.201 178.563 176.300 0.104 0.000 1.135 154 R CA 1.358 57.490 56.100 0.054 0.000 0.967 154 R CB -0.031 30.279 30.300 0.017 0.000 0.861 154 R HN 0.305 nan 8.270 nan 0.000 0.442 155 E N 0.554 120.802 120.200 0.081 0.000 2.112 155 E HA -0.084 4.266 4.350 -0.000 0.000 0.190 155 E C 2.078 178.836 176.600 0.263 0.000 0.979 155 E CA 0.603 57.089 56.400 0.143 0.000 0.814 155 E CB 0.031 29.762 29.700 0.052 0.000 0.762 155 E HN 0.362 nan 8.360 nan 0.000 0.460 156 L N 0.311 121.611 121.223 0.127 0.000 2.141 156 L HA -0.064 4.276 4.340 -0.000 0.000 0.209 156 L C 1.770 178.666 176.870 0.043 0.000 1.094 156 L CA 0.670 55.555 54.840 0.074 0.000 0.763 156 L CB -0.136 41.948 42.059 0.042 0.000 0.908 156 L HN -0.073 nan 8.230 nan 0.000 0.437 157 R N -0.218 120.326 120.500 0.074 0.000 2.571 157 R HA 0.449 4.789 4.340 -0.000 0.000 0.259 157 R C 0.210 176.500 176.300 -0.018 0.000 1.226 157 R CA -0.285 55.835 56.100 0.034 0.000 1.157 157 R CB 0.243 30.573 30.300 0.050 0.000 1.220 157 R HN 0.037 nan 8.270 nan 0.000 0.605 158 A N 1.645 124.446 122.820 -0.032 0.000 2.454 158 A HA 0.216 4.536 4.320 -0.000 0.000 0.260 158 A C -0.270 177.303 177.584 -0.018 0.000 1.106 158 A CA 0.230 52.212 52.037 -0.091 0.000 0.780 158 A CB -0.330 18.645 19.000 -0.043 0.000 1.044 158 A HN 0.898 nan 8.150 nan 0.000 0.498 159 H N -0.193 118.877 119.070 -0.000 0.000 2.902 159 H HA 0.565 5.120 4.556 -0.000 0.000 0.297 159 H C -0.563 174.765 175.328 -0.000 0.000 1.406 159 H CA -0.152 55.895 56.048 -0.000 0.000 1.134 159 H CB 0.528 30.290 29.762 0.000 0.000 1.833 159 H HN 0.585 nan 8.280 nan 0.000 0.527 160 S N 0.000 115.851 115.700 0.252 0.000 2.498 160 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 160 S CA 0.000 58.312 58.200 0.186 0.000 1.107 160 S CB 0.000 63.256 63.200 0.094 0.000 0.593 160 S HN 0.000 nan 8.310 nan 0.000 0.517