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 1f1m_1_D DATA FIRST_RESID 40 DATA SEQUENCE PNLTEISKKI TESNAVVLAV KEVETLLTSI DELAKAIGKK IKSDVSLDNE DATA SEQUENCE ADHNGSLMSG AYLISTLITK KISAIKDSGE LKAEIEKAKK CSEEFTAKLK DATA SEQUENCE GEHTDLGKEG VTDDNAKKAI LKTNNDKTKG ADELEKLFES VKNLSKAAKE DATA SEQUENCE MLTNSVKELT SP 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.299 177.300 -0.002 0.000 1.155 40 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 40 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 41 N N 0.691 119.390 118.700 -0.002 0.000 2.549 41 N HA 0.101 4.841 4.740 0.000 0.000 0.267 41 N C 0.468 175.977 175.510 -0.002 0.000 1.182 41 N CA -0.381 52.668 53.050 -0.002 0.000 1.019 41 N CB 0.098 38.584 38.487 -0.002 0.000 1.380 41 N HN 0.217 nan 8.380 nan 0.000 0.505 42 L N 2.712 123.934 121.223 -0.002 0.000 2.642 42 L HA -0.089 4.251 4.340 0.000 0.000 0.236 42 L C 2.029 178.898 176.870 -0.002 0.000 1.169 42 L CA 1.225 56.064 54.840 -0.002 0.000 0.851 42 L CB -0.442 41.616 42.059 -0.001 0.000 0.968 42 L HN 0.547 nan 8.230 nan 0.000 0.453 43 T N -2.239 112.314 114.554 -0.002 0.000 3.010 43 T HA -0.062 4.288 4.350 0.000 0.000 0.252 43 T C 1.747 176.446 174.700 -0.002 0.000 1.047 43 T CA 0.630 62.729 62.100 -0.001 0.000 1.140 43 T CB 0.248 69.116 68.868 -0.001 0.000 0.885 43 T HN 0.346 nan 8.240 nan 0.000 0.464 44 E N 0.469 120.668 120.200 -0.002 0.000 2.318 44 E HA 0.109 4.459 4.350 0.000 0.000 0.193 44 E C 1.850 178.449 176.600 -0.002 0.000 0.998 44 E CA 0.283 56.681 56.400 -0.002 0.000 0.859 44 E CB 0.027 29.726 29.700 -0.002 0.000 0.812 44 E HN 0.443 nan 8.360 nan 0.000 0.492 45 I N 0.827 121.396 120.570 -0.002 0.000 2.400 45 I HA -0.194 3.976 4.170 0.000 0.000 0.248 45 I C 2.573 178.689 176.117 -0.002 0.000 1.109 45 I CA 0.894 62.192 61.300 -0.002 0.000 1.425 45 I CB -0.242 37.756 38.000 -0.002 0.000 1.094 45 I HN 0.151 nan 8.210 nan 0.000 0.425 46 S N 2.325 118.023 115.700 -0.002 0.000 2.359 46 S HA -0.275 4.195 4.470 0.000 0.000 0.224 46 S C 1.993 176.592 174.600 -0.002 0.000 1.035 46 S CA 1.673 59.872 58.200 -0.002 0.000 1.018 46 S CB -0.639 62.560 63.200 -0.002 0.000 0.876 46 S HN 0.555 nan 8.310 nan 0.000 0.448 47 K N 1.692 122.090 120.400 -0.002 0.000 2.097 47 K HA 0.021 4.341 4.320 0.000 0.000 0.205 47 K C 2.315 178.913 176.600 -0.003 0.000 1.050 47 K CA 1.240 57.526 56.287 -0.002 0.000 0.938 47 K CB -0.310 32.189 32.500 -0.002 0.000 0.718 47 K HN 0.414 nan 8.250 nan 0.000 0.442 48 K N 1.304 121.703 120.400 -0.003 0.000 2.057 48 K HA -0.082 4.238 4.320 0.000 0.000 0.207 48 K C 2.067 178.664 176.600 -0.004 0.000 1.049 48 K CA 1.349 57.634 56.287 -0.003 0.000 0.931 48 K CB -0.106 32.392 32.500 -0.003 0.000 0.714 48 K HN 0.212 nan 8.250 nan 0.000 0.440 49 I N 0.654 121.222 120.570 -0.003 0.000 2.226 49 I HA -0.248 3.922 4.170 0.000 0.000 0.245 49 I C 2.075 178.190 176.117 -0.004 0.000 1.100 49 I CA 1.378 62.676 61.300 -0.004 0.000 1.374 49 I CB -0.425 37.573 38.000 -0.003 0.000 1.057 49 I HN 0.224 nan 8.210 nan 0.000 0.413 50 T N 0.144 114.696 114.554 -0.003 0.000 2.777 50 T HA -0.159 4.191 4.350 0.000 0.000 0.266 50 T C 1.731 176.429 174.700 -0.003 0.000 1.040 50 T CA 1.289 63.388 62.100 -0.003 0.000 1.141 50 T CB -0.238 68.629 68.868 -0.002 0.000 0.868 50 T HN 0.407 nan 8.240 nan 0.000 0.444 51 E N 1.367 121.565 120.200 -0.003 0.000 2.051 51 E HA -0.115 4.235 4.350 0.000 0.000 0.192 51 E C 2.584 179.182 176.600 -0.004 0.000 0.991 51 E CA 1.543 57.941 56.400 -0.004 0.000 0.799 51 E CB -0.138 29.559 29.700 -0.004 0.000 0.748 51 E HN 0.584 nan 8.360 nan 0.000 0.449 52 S N 0.898 116.595 115.700 -0.005 0.000 2.428 52 S HA -0.053 4.417 4.470 0.000 0.000 0.230 52 S C 1.634 176.230 174.600 -0.006 0.000 1.014 52 S CA 0.610 58.806 58.200 -0.006 0.000 0.957 52 S CB -0.113 63.083 63.200 -0.006 0.000 0.784 52 S HN 0.139 nan 8.310 nan 0.000 0.499 53 N N 2.425 121.122 118.700 -0.005 0.000 2.270 53 N HA 0.133 4.873 4.740 0.000 0.000 0.181 53 N C 1.848 177.355 175.510 -0.005 0.000 1.016 53 N CA 1.283 54.330 53.050 -0.005 0.000 0.870 53 N CB -0.639 37.846 38.487 -0.004 0.000 0.979 53 N HN 0.613 nan 8.380 nan 0.000 0.431 54 A N 0.490 123.307 122.820 -0.004 0.000 1.968 54 A HA -0.009 4.311 4.320 0.000 0.000 0.217 54 A C 2.417 179.998 177.584 -0.005 0.000 1.169 54 A CA 0.857 52.892 52.037 -0.004 0.000 0.638 54 A CB -0.394 18.604 19.000 -0.003 0.000 0.812 54 A HN 0.085 nan 8.150 nan 0.000 0.446 55 V N -0.808 119.102 119.914 -0.006 0.000 2.323 55 V HA -0.179 3.941 4.120 0.000 0.000 0.244 55 V C 2.474 178.563 176.094 -0.009 0.000 1.041 55 V CA 1.726 64.022 62.300 -0.007 0.000 1.025 55 V CB -0.763 31.055 31.823 -0.008 0.000 0.656 55 V HN 0.388 nan 8.190 nan 0.000 0.451 56 V N -0.137 119.771 119.914 -0.009 0.000 2.392 56 V HA -0.232 3.888 4.120 0.000 0.000 0.249 56 V C 2.339 178.427 176.094 -0.009 0.000 1.059 56 V CA 2.392 64.686 62.300 -0.011 0.000 1.051 56 V CB -0.141 31.676 31.823 -0.010 0.000 0.658 56 V HN 0.505 nan 8.190 nan 0.000 0.455 57 L N 0.632 121.852 121.223 -0.006 0.000 2.093 57 L HA 0.060 4.400 4.340 0.000 0.000 0.208 57 L C 2.484 179.351 176.870 -0.004 0.000 1.085 57 L CA 2.423 57.261 54.840 -0.004 0.000 0.755 57 L CB -0.981 41.077 42.059 -0.003 0.000 0.904 57 L HN 0.334 nan 8.230 nan 0.000 0.435 58 A N -1.421 121.396 122.820 -0.005 0.000 1.898 58 A HA -0.106 4.214 4.320 0.000 0.000 0.216 58 A C 2.211 179.792 177.584 -0.006 0.000 1.181 58 A CA 1.757 53.791 52.037 -0.004 0.000 0.620 58 A CB -0.915 18.082 19.000 -0.005 0.000 0.819 58 A HN 0.265 nan 8.150 nan 0.000 0.442 59 V N 0.239 120.147 119.914 -0.009 0.000 2.427 59 V HA -0.217 3.904 4.120 0.000 0.000 0.248 59 V C 2.491 178.578 176.094 -0.012 0.000 1.051 59 V CA 2.277 64.569 62.300 -0.014 0.000 1.048 59 V CB -0.639 31.172 31.823 -0.020 0.000 0.666 59 V HN 0.688 nan 8.190 nan 0.000 0.456 60 K N 0.764 121.159 120.400 -0.009 0.000 2.152 60 K HA -0.237 4.083 4.320 0.000 0.000 0.206 60 K C 2.089 178.689 176.600 0.001 0.000 1.048 60 K CA 1.895 58.179 56.287 -0.005 0.000 0.933 60 K CB -0.200 32.298 32.500 -0.003 0.000 0.721 60 K HN 0.576 nan 8.250 nan 0.000 0.447 61 E N -0.397 119.804 120.200 0.001 0.000 2.072 61 E HA -0.140 4.210 4.350 0.000 0.000 0.191 61 E C 1.709 178.315 176.600 0.009 0.000 0.985 61 E CA 1.281 57.684 56.400 0.005 0.000 0.801 61 E CB 0.129 29.831 29.700 0.004 0.000 0.750 61 E HN 0.164 nan 8.360 nan 0.000 0.452 62 V N 1.472 121.389 119.914 0.005 0.000 2.343 62 V HA -0.242 3.878 4.120 0.000 0.000 0.247 62 V C 2.438 178.540 176.094 0.013 0.000 1.051 62 V CA 2.174 64.479 62.300 0.008 0.000 1.036 62 V CB -0.602 31.221 31.823 -0.000 0.000 0.654 62 V HN 0.382 nan 8.190 nan 0.000 0.451 63 E N 0.171 120.374 120.200 0.006 0.000 2.085 63 E HA -0.242 4.108 4.350 0.000 0.000 0.194 63 E C 2.156 178.781 176.600 0.042 0.000 0.994 63 E CA 1.977 58.386 56.400 0.015 0.000 0.801 63 E CB -0.094 29.604 29.700 -0.003 0.000 0.743 63 E HN 0.635 nan 8.360 nan 0.000 0.453 64 T N 1.278 115.850 114.554 0.030 0.000 2.904 64 T HA -0.043 4.307 4.350 0.000 0.000 0.267 64 T C 1.878 176.599 174.700 0.035 0.000 1.059 64 T CA 0.644 62.764 62.100 0.033 0.000 1.137 64 T CB -0.062 68.819 68.868 0.022 0.000 0.879 64 T HN 0.156 nan 8.240 nan 0.000 0.467 65 L N 0.322 121.565 121.223 0.033 0.000 2.141 65 L HA 0.028 4.369 4.340 0.000 0.000 0.209 65 L C 2.325 179.221 176.870 0.044 0.000 1.094 65 L CA 0.887 55.748 54.840 0.035 0.000 0.763 65 L CB -0.464 41.614 42.059 0.032 0.000 0.908 65 L HN 0.261 nan 8.230 nan 0.000 0.437 66 L N -0.983 120.271 121.223 0.051 0.000 2.109 66 L HA -0.159 4.182 4.340 0.000 0.000 0.207 66 L C 2.532 179.431 176.870 0.049 0.000 1.086 66 L CA 1.184 56.058 54.840 0.056 0.000 0.760 66 L CB -0.554 41.571 42.059 0.110 0.000 0.910 66 L HN 0.207 nan 8.230 nan 0.000 0.437 67 T N -0.936 113.655 114.554 0.061 0.000 2.867 67 T HA -0.153 4.197 4.350 0.000 0.000 0.268 67 T C 2.098 176.810 174.700 0.020 0.000 1.057 67 T CA 1.508 63.633 62.100 0.041 0.000 1.136 67 T CB -0.139 68.760 68.868 0.051 0.000 0.874 67 T HN 0.540 nan 8.240 nan 0.000 0.466 68 S N 1.274 116.990 115.700 0.027 0.000 2.402 68 S HA 0.012 4.482 4.470 0.000 0.000 0.229 68 S C 2.058 176.674 174.600 0.027 0.000 1.021 68 S CA 0.624 58.839 58.200 0.025 0.000 0.974 68 S CB -0.674 62.544 63.200 0.030 0.000 0.800 68 S HN 0.499 nan 8.310 nan 0.000 0.484 69 I N 2.089 122.679 120.570 0.032 0.000 2.315 69 I HA -0.132 4.038 4.170 0.000 0.000 0.248 69 I C 2.121 178.243 176.117 0.009 0.000 1.117 69 I CA 1.349 62.675 61.300 0.043 0.000 1.404 69 I CB -0.410 37.629 38.000 0.065 0.000 1.071 69 I HN 0.231 nan 8.210 nan 0.000 0.419 70 D N 0.528 120.912 120.400 -0.027 0.000 2.178 70 D HA -0.208 4.433 4.640 0.000 0.000 0.201 70 D C 2.029 178.310 176.300 -0.032 0.000 0.980 70 D CA 1.143 55.107 54.000 -0.061 0.000 0.842 70 D CB -0.032 40.705 40.800 -0.106 0.000 0.948 70 D HN 0.253 nan 8.370 nan 0.000 0.472 71 E N 0.460 120.653 120.200 -0.012 0.000 2.072 71 E HA -0.030 4.320 4.350 0.000 0.000 0.190 71 E C 2.271 178.875 176.600 0.006 0.000 0.982 71 E CA 0.419 56.818 56.400 -0.002 0.000 0.803 71 E CB -0.243 29.460 29.700 0.005 0.000 0.755 71 E HN 0.234 nan 8.360 nan 0.000 0.453 72 L N -0.160 121.074 121.223 0.017 0.000 2.083 72 L HA -0.148 4.192 4.340 0.000 0.000 0.209 72 L C 2.429 179.314 176.870 0.024 0.000 1.083 72 L CA 1.064 55.921 54.840 0.027 0.000 0.752 72 L CB -0.629 41.457 42.059 0.044 0.000 0.899 72 L HN 0.174 nan 8.230 nan 0.000 0.433 73 A N 0.264 123.094 122.820 0.017 0.000 1.978 73 A HA -0.206 4.114 4.320 0.000 0.000 0.220 73 A C 2.230 179.817 177.584 0.004 0.000 1.170 73 A CA 1.512 53.555 52.037 0.011 0.000 0.636 73 A CB -0.334 18.662 19.000 -0.006 0.000 0.810 73 A HN 0.370 nan 8.150 nan 0.000 0.448 74 K N -0.420 119.980 120.400 -0.001 0.000 2.439 74 K HA 0.125 4.445 4.320 0.000 0.000 0.197 74 K C 1.599 178.202 176.600 0.006 0.000 1.041 74 K CA 0.664 56.950 56.287 -0.001 0.000 0.970 74 K CB -0.101 32.396 32.500 -0.005 0.000 0.773 74 K HN 0.437 nan 8.250 nan 0.000 0.479 75 A N 1.075 123.902 122.820 0.012 0.000 2.275 75 A HA 0.148 4.468 4.320 0.000 0.000 0.212 75 A C 0.735 178.331 177.584 0.021 0.000 1.201 75 A CA -0.282 51.765 52.037 0.016 0.000 0.843 75 A CB -0.144 18.867 19.000 0.020 0.000 0.873 75 A HN 0.111 nan 8.150 nan 0.000 0.492 76 I N 0.672 121.253 120.570 0.019 0.000 2.741 76 I HA 0.157 4.327 4.170 0.000 0.000 0.288 76 I C 1.548 177.678 176.117 0.021 0.000 1.192 76 I CA 1.348 62.661 61.300 0.021 0.000 1.426 76 I CB 0.177 38.187 38.000 0.016 0.000 1.367 76 I HN 0.458 nan 8.210 nan 0.000 0.563 77 G N 4.436 113.254 108.800 0.029 0.000 2.179 77 G HA2 -0.230 3.730 3.960 0.000 0.000 0.257 77 G HA3 -0.230 3.730 3.960 0.000 0.000 0.257 77 G C 0.125 175.045 174.900 0.034 0.000 1.010 77 G CA -0.054 45.066 45.100 0.033 0.000 0.736 77 G HN 0.524 nan 8.290 nan 0.000 0.513 78 K N -0.181 120.238 120.400 0.032 0.000 2.352 78 K HA 0.752 5.072 4.320 0.000 0.000 0.240 78 K C 0.226 176.840 176.600 0.024 0.000 1.017 78 K CA -0.593 55.708 56.287 0.024 0.000 0.851 78 K CB 2.164 34.674 32.500 0.017 0.000 1.261 78 K HN 0.599 nan 8.250 nan 0.000 0.451 79 K N -0.138 120.272 120.400 0.016 0.000 2.532 79 K HA 0.474 4.794 4.320 0.000 0.000 0.265 79 K C -0.592 176.011 176.600 0.005 0.000 0.948 79 K CA -0.771 55.521 56.287 0.009 0.000 0.842 79 K CB 1.156 33.657 32.500 0.002 0.000 1.392 79 K HN 0.387 nan 8.250 nan 0.000 0.436 80 I N 2.647 123.219 120.570 0.003 0.000 2.692 80 I HA 0.070 4.240 4.170 0.000 0.000 0.284 80 I C 0.118 176.235 176.117 0.000 0.000 1.159 80 I CA 0.209 61.510 61.300 0.002 0.000 1.423 80 I CB 0.562 38.563 38.000 0.002 0.000 1.380 80 I HN 0.729 nan 8.210 nan 0.000 0.580 81 K N 2.562 122.963 120.400 0.001 0.000 2.466 81 K HA 0.392 4.712 4.320 0.000 0.000 0.260 81 K C -0.619 175.981 176.600 0.000 0.000 1.011 81 K CA -0.847 55.440 56.287 0.000 0.000 0.871 81 K CB 1.506 34.006 32.500 0.001 0.000 1.404 81 K HN 0.238 nan 8.250 nan 0.000 0.450 82 S N 0.951 116.651 115.700 0.000 0.000 4.175 82 S HA 0.102 4.572 4.470 0.000 0.000 0.193 82 S C -1.112 173.488 174.600 0.001 0.000 1.373 82 S CA 0.059 58.260 58.200 0.000 0.000 0.908 82 S CB -1.411 61.789 63.200 -0.000 0.000 1.547 82 S HN 0.564 nan 8.310 nan 0.000 0.440 83 D N 0.123 120.523 120.400 0.001 0.000 2.725 83 D HA 0.156 4.796 4.640 0.000 0.000 0.292 83 D C 0.933 177.234 176.300 0.002 0.000 1.288 83 D CA -0.612 53.389 54.000 0.002 0.000 0.784 83 D CB 0.810 41.611 40.800 0.001 0.000 1.308 83 D HN 0.042 nan 8.370 nan 0.000 0.429 84 V N 0.293 120.209 119.914 0.002 0.000 2.295 84 V HA -0.070 4.050 4.120 0.000 0.000 0.246 84 V C 1.254 177.350 176.094 0.003 0.000 1.049 84 V CA 2.001 64.303 62.300 0.002 0.000 1.024 84 V CB -0.625 31.199 31.823 0.002 0.000 0.648 84 V HN 0.597 nan 8.190 nan 0.000 0.447 85 S N 0.253 115.955 115.700 0.002 0.000 2.584 85 S HA 0.523 4.993 4.470 0.000 0.000 0.273 85 S C -0.436 174.166 174.600 0.003 0.000 1.311 85 S CA -0.639 57.563 58.200 0.003 0.000 1.034 85 S CB 0.857 64.058 63.200 0.002 0.000 0.939 85 S HN 0.242 nan 8.310 nan 0.000 0.513 86 L N 1.657 122.882 121.223 0.004 0.000 2.466 86 L HA 0.413 4.753 4.340 0.000 0.000 0.257 86 L C 0.636 177.510 176.870 0.006 0.000 1.189 86 L CA -0.443 54.400 54.840 0.006 0.000 0.813 86 L CB 0.371 42.434 42.059 0.007 0.000 1.118 86 L HN 0.741 nan 8.230 nan 0.000 0.471 87 D N -0.393 120.011 120.400 0.006 0.000 2.440 87 D HA 0.227 4.867 4.640 0.000 0.000 0.258 87 D C -0.550 175.757 176.300 0.011 0.000 1.092 87 D CA -0.484 53.520 54.000 0.007 0.000 1.016 87 D CB 0.873 41.676 40.800 0.005 0.000 1.141 87 D HN 0.309 nan 8.370 nan 0.000 0.552 88 N N 1.260 119.967 118.700 0.013 0.000 2.518 88 N HA 0.324 5.065 4.740 0.000 0.000 0.283 88 N C -0.912 174.613 175.510 0.026 0.000 1.119 88 N CA -0.010 53.051 53.050 0.019 0.000 0.983 88 N CB 1.444 39.941 38.487 0.017 0.000 1.139 88 N HN 0.326 nan 8.380 nan 0.000 0.465 89 E N 0.823 121.048 120.200 0.041 0.000 2.777 89 E HA 0.339 4.689 4.350 0.000 0.000 0.375 89 E C -1.435 175.228 176.600 0.105 0.000 1.093 89 E CA -0.417 56.024 56.400 0.068 0.000 0.755 89 E CB 0.308 30.037 29.700 0.048 0.000 1.595 89 E HN 0.617 nan 8.360 nan 0.000 0.380 90 A N 2.637 125.510 122.820 0.089 0.000 2.407 90 A HA 0.442 4.762 4.320 0.000 0.000 0.248 90 A C 0.055 177.655 177.584 0.027 0.000 1.082 90 A CA 0.536 52.606 52.037 0.055 0.000 0.785 90 A CB 0.186 19.199 19.000 0.022 0.000 1.020 90 A HN 0.632 nan 8.150 nan 0.000 0.489 91 D N 0.634 121.006 120.400 -0.047 0.000 2.699 91 D HA -0.133 4.507 4.640 0.000 0.000 0.239 91 D C -0.321 175.743 176.300 -0.393 0.000 1.136 91 D CA 1.514 55.408 54.000 -0.178 0.000 0.668 91 D CB -1.475 39.200 40.800 -0.209 0.000 1.060 91 D HN 0.723 nan 8.370 nan 0.000 0.429 92 H N -0.216 118.854 119.070 0.001 0.000 2.901 92 H HA 0.144 4.700 4.556 0.000 0.000 0.227 92 H C 0.700 176.030 175.328 0.003 0.000 1.390 92 H CA -0.439 55.610 56.048 0.001 0.000 1.120 92 H CB 0.269 30.032 29.762 0.002 0.000 2.131 92 H HN 0.091 nan 8.280 nan 0.000 0.549 93 N N 0.418 119.154 118.700 0.060 0.000 2.314 93 N HA -0.013 4.727 4.740 0.000 0.000 0.200 93 N C 1.886 177.419 175.510 0.038 0.000 1.135 93 N CA 0.228 53.306 53.050 0.048 0.000 0.835 93 N CB 0.801 39.305 38.487 0.028 0.000 0.989 93 N HN 0.468 nan 8.380 nan 0.000 0.478 94 G N 1.664 110.488 108.800 0.040 0.000 2.459 94 G HA2 -0.287 3.673 3.960 0.000 0.000 0.217 94 G HA3 -0.287 3.673 3.960 0.000 0.000 0.217 94 G C 1.690 176.608 174.900 0.030 0.000 1.183 94 G CA 1.296 46.412 45.100 0.027 0.000 0.776 94 G HN 0.457 nan 8.290 nan 0.000 0.552 95 S N 0.402 116.126 115.700 0.039 0.000 2.399 95 S HA -0.047 4.423 4.470 0.000 0.000 0.231 95 S C 2.269 176.894 174.600 0.042 0.000 1.022 95 S CA 1.288 59.510 58.200 0.037 0.000 0.983 95 S CB -0.326 62.894 63.200 0.034 0.000 0.803 95 S HN 0.198 nan 8.310 nan 0.000 0.480 96 L N 1.109 122.358 121.223 0.044 0.000 2.027 96 L HA 0.082 4.422 4.340 0.000 0.000 0.206 96 L C 2.444 179.348 176.870 0.056 0.000 1.074 96 L CA 1.759 56.627 54.840 0.047 0.000 0.745 96 L CB -0.738 41.347 42.059 0.044 0.000 0.898 96 L HN 0.205 nan 8.230 nan 0.000 0.433 97 M N -1.203 118.427 119.600 0.050 0.000 2.159 97 M HA -0.134 4.346 4.480 0.000 0.000 0.263 97 M C 2.384 178.729 176.300 0.075 0.000 1.063 97 M CA 1.401 56.734 55.300 0.055 0.000 1.110 97 M CB -1.500 31.116 32.600 0.026 0.000 1.374 97 M HN 0.254 nan 8.290 nan 0.000 0.411 98 S N 0.629 116.366 115.700 0.062 0.000 2.368 98 S HA -0.071 4.399 4.470 0.000 0.000 0.225 98 S C 2.057 176.738 174.600 0.135 0.000 1.030 98 S CA 1.408 59.661 58.200 0.089 0.000 0.999 98 S CB -0.722 62.511 63.200 0.054 0.000 0.844 98 S HN 0.670 nan 8.310 nan 0.000 0.459 99 G N 1.229 110.085 108.800 0.093 0.000 2.402 99 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 99 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 99 G C 1.559 176.515 174.900 0.093 0.000 1.162 99 G CA 0.850 45.999 45.100 0.082 0.000 0.777 99 G HN 0.568 nan 8.290 nan 0.000 0.539 100 A N 0.046 122.932 122.820 0.110 0.000 1.902 100 A HA -0.058 4.262 4.320 0.000 0.000 0.217 100 A C 2.197 179.859 177.584 0.131 0.000 1.181 100 A CA 1.749 53.866 52.037 0.133 0.000 0.623 100 A CB -0.702 18.392 19.000 0.155 0.000 0.818 100 A HN 0.480 nan 8.150 nan 0.000 0.443 101 Y N 0.638 120.931 120.300 -0.012 0.000 2.128 101 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 101 Y C 1.959 177.843 175.900 -0.026 0.000 1.154 101 Y CA 1.893 59.953 58.100 -0.068 0.000 1.149 101 Y CB -0.367 38.050 38.460 -0.072 0.000 0.976 101 Y HN 0.214 nan 8.280 nan 0.000 0.505 102 L N -0.363 120.828 121.223 -0.052 0.000 2.083 102 L HA -0.239 4.101 4.340 0.000 0.000 0.209 102 L C 2.427 179.230 176.870 -0.112 0.000 1.083 102 L CA 1.463 56.223 54.840 -0.133 0.000 0.752 102 L CB -0.572 41.487 42.059 0.001 0.000 0.899 102 L HN 0.304 nan 8.230 nan 0.000 0.433 103 I N -0.304 120.249 120.570 -0.028 0.000 2.394 103 I HA -0.259 3.911 4.170 0.000 0.000 0.251 103 I C 2.784 178.910 176.117 0.015 0.000 1.136 103 I CA 1.402 62.707 61.300 0.009 0.000 1.425 103 I CB -0.254 37.779 38.000 0.055 0.000 1.079 103 I HN 0.349 nan 8.210 nan 0.000 0.425 104 S N 0.260 115.968 115.700 0.013 0.000 2.402 104 S HA -0.188 4.282 4.470 0.000 0.000 0.229 104 S C 2.102 176.674 174.600 -0.047 0.000 1.021 104 S CA 1.583 59.830 58.200 0.079 0.000 0.974 104 S CB -1.039 62.183 63.200 0.038 0.000 0.800 104 S HN 0.583 nan 8.310 nan 0.000 0.484 105 T N 0.100 114.534 114.554 -0.201 0.000 2.904 105 T HA 0.099 4.449 4.350 0.000 0.000 0.267 105 T C 1.718 176.366 174.700 -0.087 0.000 1.059 105 T CA 0.905 62.893 62.100 -0.186 0.000 1.137 105 T CB -0.649 68.042 68.868 -0.295 0.000 0.879 105 T HN 0.280 nan 8.240 nan 0.000 0.467 106 L N 0.947 122.130 121.223 -0.066 0.000 2.093 106 L HA 0.245 4.585 4.340 0.000 0.000 0.208 106 L C 2.281 179.146 176.870 -0.008 0.000 1.085 106 L CA 1.238 56.060 54.840 -0.030 0.000 0.755 106 L CB -0.708 41.340 42.059 -0.018 0.000 0.904 106 L HN 0.303 nan 8.230 nan 0.000 0.435 107 I N -0.919 119.656 120.570 0.008 0.000 2.208 107 I HA -0.322 3.848 4.170 0.000 0.000 0.245 107 I C 2.152 178.280 176.117 0.018 0.000 1.097 107 I CA 1.762 63.077 61.300 0.024 0.000 1.363 107 I CB -0.654 37.379 38.000 0.055 0.000 1.051 107 I HN 0.265 nan 8.210 nan 0.000 0.413 108 T N 0.547 115.110 114.554 0.015 0.000 2.788 108 T HA -0.163 4.187 4.350 0.000 0.000 0.268 108 T C 1.865 176.566 174.700 0.002 0.000 1.044 108 T CA 1.212 63.319 62.100 0.012 0.000 1.139 108 T CB -0.113 68.758 68.868 0.006 0.000 0.867 108 T HN 0.335 nan 8.240 nan 0.000 0.454 109 K N 0.673 121.070 120.400 -0.006 0.000 2.057 109 K HA 0.002 4.323 4.320 0.000 0.000 0.206 109 K C 2.440 179.039 176.600 -0.002 0.000 1.050 109 K CA 0.737 57.021 56.287 -0.006 0.000 0.935 109 K CB 0.021 32.514 32.500 -0.011 0.000 0.715 109 K HN 0.080 nan 8.250 nan 0.000 0.439 110 K N 1.111 121.511 120.400 -0.000 0.000 2.057 110 K HA -0.061 4.260 4.320 0.000 0.000 0.206 110 K C 2.100 178.700 176.600 0.001 0.000 1.050 110 K CA 1.170 57.458 56.287 0.001 0.000 0.935 110 K CB -0.329 32.173 32.500 0.003 0.000 0.715 110 K HN 0.194 nan 8.250 nan 0.000 0.439 111 I N 1.085 121.657 120.570 0.003 0.000 2.226 111 I HA -0.250 3.920 4.170 0.000 0.000 0.245 111 I C 1.956 178.073 176.117 0.001 0.000 1.100 111 I CA 1.108 62.410 61.300 0.002 0.000 1.374 111 I CB -0.231 37.772 38.000 0.005 0.000 1.057 111 I HN 0.008 nan 8.210 nan 0.000 0.413 112 S N 0.479 116.180 115.700 0.001 0.000 2.474 112 S HA -0.012 4.458 4.470 0.000 0.000 0.235 112 S C 1.913 176.512 174.600 -0.001 0.000 0.997 112 S CA 1.017 59.218 58.200 0.001 0.000 0.949 112 S CB -0.085 63.115 63.200 0.001 0.000 0.766 112 S HN 0.534 nan 8.310 nan 0.000 0.517 113 A N 0.676 123.495 122.820 -0.001 0.000 2.195 113 A HA 0.346 4.666 4.320 0.000 0.000 0.210 113 A C 0.708 178.291 177.584 -0.002 0.000 1.165 113 A CA -0.227 51.809 52.037 -0.002 0.000 0.806 113 A CB -0.250 18.749 19.000 -0.002 0.000 0.847 113 A HN 0.421 nan 8.150 nan 0.000 0.482 114 I N 1.419 121.988 120.570 -0.003 0.000 2.668 114 I HA -0.043 4.127 4.170 0.000 0.000 0.285 114 I C -0.063 176.051 176.117 -0.004 0.000 1.168 114 I CA 0.295 61.593 61.300 -0.004 0.000 1.424 114 I CB 0.581 38.577 38.000 -0.005 0.000 1.377 114 I HN 0.173 nan 8.210 nan 0.000 0.560 115 K N 5.120 125.517 120.400 -0.004 0.000 2.316 115 K HA 0.220 4.540 4.320 0.000 0.000 0.289 115 K C -0.720 175.877 176.600 -0.005 0.000 1.070 115 K CA -0.289 55.996 56.287 -0.004 0.000 0.928 115 K CB 0.498 32.996 32.500 -0.003 0.000 1.039 115 K HN 0.406 nan 8.250 nan 0.000 0.480 116 D N 0.806 121.203 120.400 -0.004 0.000 2.646 116 D HA 0.111 4.751 4.640 0.000 0.000 0.245 116 D C -0.042 176.255 176.300 -0.004 0.000 1.099 116 D CA -0.425 53.572 54.000 -0.005 0.000 0.849 116 D CB 2.016 42.813 40.800 -0.005 0.000 1.448 116 D HN 0.244 nan 8.370 nan 0.000 0.489 117 S N 1.901 117.598 115.700 -0.004 0.000 2.556 117 S HA 0.368 4.838 4.470 0.000 0.000 0.216 117 S C 1.258 175.855 174.600 -0.004 0.000 0.970 117 S CA 0.795 58.992 58.200 -0.004 0.000 0.912 117 S CB -0.149 63.049 63.200 -0.004 0.000 0.790 117 S HN 0.858 nan 8.310 nan 0.000 0.504 118 G N 0.693 109.491 108.800 -0.004 0.000 2.421 118 G HA2 -0.151 3.809 3.960 0.000 0.000 0.188 118 G HA3 -0.151 3.809 3.960 0.000 0.000 0.188 118 G C 0.625 175.522 174.900 -0.005 0.000 1.001 118 G CA 0.256 45.353 45.100 -0.004 0.000 0.693 118 G HN 0.488 nan 8.290 nan 0.000 0.479 119 E N 0.103 120.300 120.200 -0.006 0.000 2.047 119 E HA 0.080 4.430 4.350 0.000 0.000 0.191 119 E C 1.786 178.381 176.600 -0.009 0.000 0.987 119 E CA 1.024 57.419 56.400 -0.007 0.000 0.799 119 E CB -0.069 29.626 29.700 -0.008 0.000 0.752 119 E HN 0.518 nan 8.360 nan 0.000 0.449 120 L N 1.229 122.446 121.223 -0.009 0.000 2.728 120 L HA 0.121 4.461 4.340 0.000 0.000 0.235 120 L C 1.796 178.660 176.870 -0.010 0.000 1.197 120 L CA -0.289 54.544 54.840 -0.011 0.000 0.992 120 L CB 0.063 42.114 42.059 -0.013 0.000 1.263 120 L HN -0.014 nan 8.230 nan 0.000 0.484 121 K N 2.178 122.574 120.400 -0.008 0.000 2.015 121 K HA -0.235 4.085 4.320 0.000 0.000 0.216 121 K C 2.047 178.644 176.600 -0.006 0.000 1.052 121 K CA 2.319 58.603 56.287 -0.006 0.000 0.937 121 K CB -0.334 32.163 32.500 -0.005 0.000 0.719 121 K HN 0.254 nan 8.250 nan 0.000 0.446 122 A N 0.376 123.192 122.820 -0.007 0.000 1.877 122 A HA -0.153 4.167 4.320 0.000 0.000 0.216 122 A C 2.060 179.638 177.584 -0.009 0.000 1.186 122 A CA 2.033 54.066 52.037 -0.007 0.000 0.620 122 A CB -0.750 18.245 19.000 -0.008 0.000 0.822 122 A HN 0.503 nan 8.150 nan 0.000 0.443 123 E N 0.039 120.231 120.200 -0.013 0.000 2.110 123 E HA -0.107 4.243 4.350 0.000 0.000 0.193 123 E C 1.787 178.378 176.600 -0.016 0.000 0.988 123 E CA 1.111 57.500 56.400 -0.018 0.000 0.804 123 E CB -0.331 29.355 29.700 -0.023 0.000 0.745 123 E HN 0.709 nan 8.360 nan 0.000 0.458 124 I N 0.843 121.405 120.570 -0.012 0.000 2.202 124 I HA -0.217 3.953 4.170 0.000 0.000 0.242 124 I C 2.104 178.219 176.117 -0.005 0.000 1.091 124 I CA 0.924 62.218 61.300 -0.009 0.000 1.368 124 I CB -0.200 37.795 38.000 -0.007 0.000 1.058 124 I HN 0.071 nan 8.210 nan 0.000 0.410 125 E N 1.006 121.204 120.200 -0.003 0.000 2.085 125 E HA -0.294 4.056 4.350 0.000 0.000 0.194 125 E C 2.060 178.661 176.600 0.003 0.000 0.994 125 E CA 1.343 57.743 56.400 0.001 0.000 0.801 125 E CB -0.299 29.401 29.700 0.001 0.000 0.743 125 E HN 0.445 nan 8.360 nan 0.000 0.453 126 K N 0.592 120.991 120.400 -0.001 0.000 2.057 126 K HA -0.076 4.244 4.320 0.000 0.000 0.206 126 K C 2.128 178.729 176.600 0.002 0.000 1.050 126 K CA 1.189 57.476 56.287 0.000 0.000 0.935 126 K CB -0.079 32.418 32.500 -0.006 0.000 0.715 126 K HN 0.059 nan 8.250 nan 0.000 0.439 127 A N 1.540 124.357 122.820 -0.004 0.000 1.933 127 A HA -0.193 4.127 4.320 0.000 0.000 0.218 127 A C 2.042 179.633 177.584 0.011 0.000 1.175 127 A CA 1.754 53.789 52.037 -0.003 0.000 0.628 127 A CB -0.465 18.526 19.000 -0.014 0.000 0.814 127 A HN 0.390 nan 8.150 nan 0.000 0.444 128 K N -0.038 120.368 120.400 0.011 0.000 2.057 128 K HA -0.187 4.133 4.320 0.000 0.000 0.207 128 K C 2.180 178.797 176.600 0.028 0.000 1.049 128 K CA 1.786 58.084 56.287 0.018 0.000 0.931 128 K CB -0.196 32.311 32.500 0.012 0.000 0.714 128 K HN 0.444 nan 8.250 nan 0.000 0.440 129 K N 0.258 120.673 120.400 0.025 0.000 2.026 129 K HA -0.158 4.162 4.320 0.000 0.000 0.208 129 K C 2.027 178.656 176.600 0.047 0.000 1.048 129 K CA 1.815 58.121 56.287 0.032 0.000 0.929 129 K CB -0.205 32.310 32.500 0.024 0.000 0.713 129 K HN 0.260 nan 8.250 nan 0.000 0.439 130 C N 0.902 120.229 119.300 0.045 0.000 2.422 130 C HA -0.069 4.391 4.460 0.000 0.000 0.279 130 C C 3.046 178.097 174.990 0.102 0.000 1.305 130 C CA 1.216 60.271 59.018 0.062 0.000 1.757 130 C CB -0.895 26.867 27.740 0.037 0.000 1.962 130 C HN 0.732 nan 8.230 nan 0.000 0.499 131 S N 1.026 116.780 115.700 0.090 0.000 2.383 131 S HA -0.171 4.299 4.470 0.000 0.000 0.227 131 S C 1.520 176.211 174.600 0.152 0.000 1.026 131 S CA 1.536 59.818 58.200 0.136 0.000 0.981 131 S CB -0.537 62.716 63.200 0.087 0.000 0.818 131 S HN 0.731 nan 8.310 nan 0.000 0.472 132 E N 1.205 121.462 120.200 0.095 0.000 2.106 132 E HA -0.089 4.261 4.350 0.000 0.000 0.192 132 E C 2.243 178.896 176.600 0.088 0.000 0.984 132 E CA 1.245 57.688 56.400 0.071 0.000 0.806 132 E CB -0.139 29.589 29.700 0.047 0.000 0.750 132 E HN 0.694 nan 8.360 nan 0.000 0.458 133 E N 0.078 120.343 120.200 0.108 0.000 2.106 133 E HA -0.174 4.176 4.350 0.000 0.000 0.192 133 E C 1.784 178.485 176.600 0.168 0.000 0.984 133 E CA 0.604 57.072 56.400 0.113 0.000 0.806 133 E CB -0.103 29.658 29.700 0.102 0.000 0.750 133 E HN 0.167 nan 8.360 nan 0.000 0.458 134 F N 1.794 121.768 119.950 0.041 0.000 2.075 134 F HA -0.209 4.318 4.527 0.000 0.000 0.297 134 F C 2.260 178.104 175.800 0.073 0.000 1.113 134 F CA 1.737 59.767 58.000 0.050 0.000 1.218 134 F CB -0.777 38.249 39.000 0.043 0.000 0.984 134 F HN -0.133 nan 8.300 nan 0.000 0.472 135 T N 0.883 115.376 114.554 -0.103 0.000 2.746 135 T HA -0.142 4.208 4.350 0.000 0.000 0.267 135 T C 2.230 176.926 174.700 -0.007 0.000 1.039 135 T CA 1.504 63.512 62.100 -0.154 0.000 1.142 135 T CB -0.891 67.927 68.868 -0.084 0.000 0.866 135 T HN 0.368 nan 8.240 nan 0.000 0.444 136 A N 1.497 124.332 122.820 0.025 0.000 1.933 136 A HA -0.102 4.218 4.320 0.000 0.000 0.218 136 A C 2.192 179.792 177.584 0.027 0.000 1.175 136 A CA 1.975 54.037 52.037 0.042 0.000 0.628 136 A CB -0.480 18.547 19.000 0.046 0.000 0.814 136 A HN 0.372 nan 8.150 nan 0.000 0.444 137 K N 0.153 120.564 120.400 0.019 0.000 2.026 137 K HA -0.012 4.308 4.320 0.000 0.000 0.208 137 K C 1.756 178.345 176.600 -0.019 0.000 1.048 137 K CA 1.474 57.773 56.287 0.020 0.000 0.929 137 K CB -0.593 31.947 32.500 0.067 0.000 0.713 137 K HN 0.457 nan 8.250 nan 0.000 0.439 138 L N 0.703 121.874 121.223 -0.086 0.000 2.017 138 L HA -0.189 4.151 4.340 0.000 0.000 0.208 138 L C 2.658 179.481 176.870 -0.078 0.000 1.073 138 L CA 1.778 56.557 54.840 -0.102 0.000 0.745 138 L CB -0.552 41.407 42.059 -0.168 0.000 0.894 138 L HN 0.277 nan 8.230 nan 0.000 0.432 139 K N 0.396 120.768 120.400 -0.046 0.000 2.097 139 K HA -0.161 4.159 4.320 0.000 0.000 0.206 139 K C 1.981 178.617 176.600 0.059 0.000 1.049 139 K CA 1.491 57.745 56.287 -0.055 0.000 0.933 139 K CB -0.311 32.192 32.500 0.005 0.000 0.717 139 K HN 0.348 nan 8.250 nan 0.000 0.442 140 G N 0.580 109.412 108.800 0.052 0.000 2.471 140 G HA2 -0.160 3.800 3.960 0.000 0.000 0.219 140 G HA3 -0.160 3.800 3.960 0.000 0.000 0.219 140 G C 0.926 175.824 174.900 -0.002 0.000 1.125 140 G CA 0.301 45.445 45.100 0.073 0.000 0.775 140 G HN 0.292 nan 8.290 nan 0.000 0.548 141 E N 0.492 120.666 120.200 -0.043 0.000 2.423 141 E HA 0.088 4.439 4.350 0.000 0.000 0.198 141 E C 1.541 178.047 176.600 -0.158 0.000 1.038 141 E CA -0.155 56.175 56.400 -0.116 0.000 1.011 141 E CB -0.005 29.654 29.700 -0.067 0.000 1.118 141 E HN 0.834 nan 8.360 nan 0.000 0.451 142 H N -1.607 117.412 119.070 -0.085 0.000 2.457 142 H HA -0.053 4.503 4.556 0.000 0.000 0.297 142 H C 1.651 176.935 175.328 -0.072 0.000 1.092 142 H CA 1.827 57.815 56.048 -0.101 0.000 1.309 142 H CB -0.417 29.279 29.762 -0.111 0.000 1.382 142 H HN -0.119 nan 8.280 nan 0.000 0.535 143 T N 0.250 114.478 114.554 -0.542 0.000 2.746 143 T HA -0.125 4.225 4.350 0.000 0.000 0.267 143 T C 1.190 175.808 174.700 -0.136 0.000 1.039 143 T CA 1.586 63.521 62.100 -0.274 0.000 1.142 143 T CB -0.206 68.477 68.868 -0.308 0.000 0.866 143 T HN 0.468 nan 8.240 nan 0.000 0.444 144 D N 0.337 120.655 120.400 -0.137 0.000 2.271 144 D HA 0.168 4.808 4.640 0.000 0.000 0.206 144 D C 1.774 178.037 176.300 -0.062 0.000 0.967 144 D CA 0.466 54.415 54.000 -0.084 0.000 0.867 144 D CB 0.125 40.879 40.800 -0.076 0.000 0.960 144 D HN 0.326 nan 8.370 nan 0.000 0.509 145 L N -0.540 120.645 121.223 -0.064 0.000 2.556 145 L HA 0.290 4.630 4.340 0.000 0.000 0.226 145 L C 1.394 178.239 176.870 -0.042 0.000 1.089 145 L CA 0.035 54.847 54.840 -0.047 0.000 0.864 145 L CB 0.534 42.561 42.059 -0.052 0.000 1.067 145 L HN -0.100 nan 8.230 nan 0.000 0.477 146 G N 2.114 110.895 108.800 -0.031 0.000 3.714 146 G HA2 0.379 4.339 3.960 0.000 0.000 0.276 146 G HA3 0.379 4.339 3.960 0.000 0.000 0.276 146 G C -0.175 174.720 174.900 -0.008 0.000 1.058 146 G CA -0.059 45.030 45.100 -0.018 0.000 1.700 146 G HN 0.321 nan 8.290 nan 0.000 0.605 147 K N -0.998 119.395 120.400 -0.010 0.000 2.642 147 K HA 0.344 4.664 4.320 0.000 0.000 0.290 147 K C 0.406 177.011 176.600 0.007 0.000 1.006 147 K CA -0.818 55.468 56.287 -0.002 0.000 0.869 147 K CB 0.970 33.465 32.500 -0.009 0.000 1.499 147 K HN 0.053 nan 8.250 nan 0.000 0.403 148 E N 0.483 120.698 120.200 0.025 0.000 2.107 148 E HA -0.026 4.324 4.350 0.000 0.000 0.191 148 E C 1.050 177.687 176.600 0.062 0.000 0.982 148 E CA 1.392 57.826 56.400 0.056 0.000 0.809 148 E CB -0.334 29.414 29.700 0.080 0.000 0.756 148 E HN 0.710 nan 8.360 nan 0.000 0.459 149 G N 1.509 110.317 108.800 0.012 0.000 3.452 149 G HA2 0.265 4.225 3.960 0.000 0.000 0.258 149 G HA3 0.265 4.225 3.960 0.000 0.000 0.258 149 G C -0.224 174.612 174.900 -0.106 0.000 1.305 149 G CA -0.491 44.552 45.100 -0.096 0.000 1.514 149 G HN 0.107 nan 8.290 nan 0.000 0.593 150 V N 2.064 121.943 119.914 -0.057 0.000 2.529 150 V HA 0.136 4.256 4.120 0.000 0.000 0.292 150 V C 1.333 177.388 176.094 -0.065 0.000 1.028 150 V CA -0.156 62.114 62.300 -0.049 0.000 1.074 150 V CB 0.273 32.083 31.823 -0.022 0.000 0.958 150 V HN 0.584 nan 8.190 nan 0.000 0.481 151 T N 1.194 115.709 114.554 -0.065 0.000 2.856 151 T HA 0.064 4.414 4.350 0.000 0.000 0.306 151 T C 0.830 175.509 174.700 -0.035 0.000 1.062 151 T CA -0.503 61.560 62.100 -0.062 0.000 1.083 151 T CB 0.666 69.502 68.868 -0.053 0.000 0.984 151 T HN 0.629 nan 8.240 nan 0.000 0.542 152 D N 0.981 121.364 120.400 -0.029 0.000 2.144 152 D HA -0.087 4.553 4.640 0.000 0.000 0.199 152 D C 1.643 177.938 176.300 -0.009 0.000 0.984 152 D CA 1.162 55.156 54.000 -0.011 0.000 0.834 152 D CB -0.280 40.516 40.800 -0.007 0.000 0.955 152 D HN 0.621 nan 8.370 nan 0.000 0.465 153 D N 0.367 120.759 120.400 -0.014 0.000 2.084 153 D HA -0.104 4.536 4.640 0.000 0.000 0.194 153 D C 1.738 178.033 176.300 -0.008 0.000 0.990 153 D CA 0.771 54.765 54.000 -0.011 0.000 0.826 153 D CB -0.335 40.456 40.800 -0.014 0.000 0.971 153 D HN 0.089 nan 8.370 nan 0.000 0.453 154 N N 0.344 119.036 118.700 -0.014 0.000 2.244 154 N HA -0.053 4.687 4.740 0.000 0.000 0.183 154 N C 1.625 177.135 175.510 -0.000 0.000 1.016 154 N CA 0.963 54.006 53.050 -0.011 0.000 0.866 154 N CB -0.230 38.244 38.487 -0.022 0.000 0.980 154 N HN 0.116 nan 8.380 nan 0.000 0.430 155 A N 1.331 124.152 122.820 0.001 0.000 1.930 155 A HA -0.103 4.217 4.320 0.000 0.000 0.217 155 A C 2.128 179.726 177.584 0.025 0.000 1.175 155 A CA 1.218 53.264 52.037 0.015 0.000 0.627 155 A CB -0.272 18.736 19.000 0.014 0.000 0.815 155 A HN 0.210 nan 8.150 nan 0.000 0.443 156 K N -0.125 120.284 120.400 0.015 0.000 2.148 156 K HA -0.086 4.234 4.320 0.000 0.000 0.204 156 K C 1.785 178.397 176.600 0.021 0.000 1.050 156 K CA 1.411 57.706 56.287 0.014 0.000 0.942 156 K CB -0.113 32.390 32.500 0.004 0.000 0.724 156 K HN 0.423 nan 8.250 nan 0.000 0.446 157 K N 0.071 120.483 120.400 0.020 0.000 2.365 157 K HA -0.038 4.282 4.320 0.000 0.000 0.199 157 K C 1.836 178.467 176.600 0.052 0.000 1.045 157 K CA 0.907 57.210 56.287 0.026 0.000 0.962 157 K CB 0.163 32.672 32.500 0.016 0.000 0.759 157 K HN 0.110 nan 8.250 nan 0.000 0.469 158 A N 1.158 124.016 122.820 0.064 0.000 1.942 158 A HA 0.089 4.409 4.320 0.000 0.000 0.209 158 A C 1.816 179.514 177.584 0.189 0.000 1.214 158 A CA 0.485 52.590 52.037 0.113 0.000 0.686 158 A CB -0.011 19.035 19.000 0.077 0.000 0.871 158 A HN 0.357 nan 8.150 nan 0.000 0.460 159 I N -3.540 117.109 120.570 0.131 0.000 4.225 159 I HA 0.452 4.622 4.170 0.000 0.000 0.327 159 I C -0.234 175.906 176.117 0.038 0.000 1.422 159 I CA -0.345 61.035 61.300 0.134 0.000 1.150 159 I CB 0.831 38.924 38.000 0.154 0.000 1.192 159 I HN 0.047 nan 8.210 nan 0.000 0.440 160 L N 3.554 124.787 121.223 0.016 0.000 2.314 160 L HA 0.366 4.706 4.340 0.000 0.000 0.275 160 L C 1.540 178.384 176.870 -0.044 0.000 1.068 160 L CA -0.181 54.646 54.840 -0.022 0.000 0.894 160 L CB 0.735 42.786 42.059 -0.013 0.000 1.275 160 L HN 0.304 nan 8.230 nan 0.000 0.432 161 K N 0.618 120.964 120.400 -0.091 0.000 2.360 161 K HA -0.122 4.198 4.320 0.000 0.000 0.201 161 K C 0.669 177.216 176.600 -0.089 0.000 1.046 161 K CA 1.685 57.906 56.287 -0.111 0.000 0.940 161 K CB -0.380 31.996 32.500 -0.207 0.000 0.748 161 K HN 0.666 nan 8.250 nan 0.000 0.465 162 T N -2.633 111.873 114.554 -0.080 0.000 3.069 162 T HA 0.096 4.446 4.350 0.000 0.000 0.252 162 T C 0.278 174.957 174.700 -0.034 0.000 1.053 162 T CA -0.649 61.416 62.100 -0.059 0.000 0.964 162 T CB -0.227 68.603 68.868 -0.064 0.000 1.005 162 T HN 0.115 nan 8.240 nan 0.000 0.532 163 N N 3.220 121.903 118.700 -0.027 0.000 2.453 163 N HA 0.074 4.814 4.740 0.000 0.000 0.253 163 N C 1.530 177.034 175.510 -0.010 0.000 1.252 163 N CA 0.061 53.102 53.050 -0.015 0.000 0.917 163 N CB 0.644 39.127 38.487 -0.008 0.000 1.117 163 N HN 0.334 nan 8.380 nan 0.000 0.442 164 N N 1.034 119.730 118.700 -0.007 0.000 2.120 164 N HA -0.194 4.547 4.740 0.000 0.000 0.188 164 N C -0.414 175.096 175.510 -0.001 0.000 1.024 164 N CA 1.224 54.272 53.050 -0.004 0.000 0.852 164 N CB -0.289 38.195 38.487 -0.004 0.000 1.003 164 N HN 0.566 nan 8.380 nan 0.000 0.424 165 D N 0.459 120.860 120.400 0.000 0.000 2.349 165 D HA 0.231 4.871 4.640 0.000 0.000 0.232 165 D C -0.626 175.680 176.300 0.009 0.000 1.071 165 D CA -0.340 53.662 54.000 0.004 0.000 0.832 165 D CB 1.040 41.842 40.800 0.002 0.000 1.086 165 D HN 0.141 nan 8.370 nan 0.000 0.504 166 K N 2.047 122.455 120.400 0.014 0.000 2.726 166 K HA 0.086 4.406 4.320 0.000 0.000 0.209 166 K C 1.092 177.713 176.600 0.035 0.000 1.082 166 K CA -0.096 56.206 56.287 0.024 0.000 1.081 166 K CB 0.625 33.138 32.500 0.021 0.000 0.830 166 K HN 0.353 nan 8.250 nan 0.000 0.470 167 T N -1.670 112.900 114.554 0.026 0.000 3.160 167 T HA 0.080 4.430 4.350 0.000 0.000 0.257 167 T C 0.988 175.706 174.700 0.029 0.000 1.147 167 T CA 0.306 62.422 62.100 0.025 0.000 1.064 167 T CB -0.118 68.758 68.868 0.013 0.000 0.949 167 T HN 0.071 nan 8.240 nan 0.000 0.526 168 K N 0.144 120.568 120.400 0.040 0.000 2.676 168 K HA 0.460 4.780 4.320 0.000 0.000 0.205 168 K C 1.100 177.743 176.600 0.073 0.000 1.084 168 K CA 0.064 56.373 56.287 0.036 0.000 1.057 168 K CB 0.940 33.449 32.500 0.016 0.000 0.791 168 K HN 0.377 nan 8.250 nan 0.000 0.484 169 G N 0.542 109.414 108.800 0.120 0.000 2.545 169 G HA2 -0.243 3.717 3.960 0.000 0.000 0.195 169 G HA3 -0.243 3.717 3.960 0.000 0.000 0.195 169 G C 1.045 176.125 174.900 0.301 0.000 1.009 169 G CA 0.015 45.260 45.100 0.241 0.000 0.703 169 G HN 0.247 nan 8.290 nan 0.000 0.479 170 A N 0.548 123.469 122.820 0.168 0.000 2.019 170 A HA 0.122 4.442 4.320 0.000 0.000 0.219 170 A C 1.848 179.455 177.584 0.039 0.000 1.164 170 A CA 2.485 54.574 52.037 0.086 0.000 0.644 170 A CB -0.405 18.622 19.000 0.045 0.000 0.805 170 A HN 0.377 nan 8.150 nan 0.000 0.449 171 D N -0.476 119.961 120.400 0.061 0.000 2.117 171 D HA -0.090 4.550 4.640 0.000 0.000 0.198 171 D C 1.888 178.215 176.300 0.045 0.000 0.982 171 D CA 1.292 55.318 54.000 0.043 0.000 0.828 171 D CB -0.062 40.767 40.800 0.048 0.000 0.967 171 D HN 0.430 nan 8.370 nan 0.000 0.464 172 E N -0.090 120.167 120.200 0.094 0.000 2.106 172 E HA -0.080 4.270 4.350 0.000 0.000 0.192 172 E C 1.870 178.443 176.600 -0.045 0.000 0.984 172 E CA 0.204 56.665 56.400 0.103 0.000 0.806 172 E CB -0.319 29.539 29.700 0.262 0.000 0.750 172 E HN 0.195 nan 8.360 nan 0.000 0.458 173 L N 1.221 122.320 121.223 -0.207 0.000 2.012 173 L HA -0.214 4.126 4.340 0.000 0.000 0.210 173 L C 2.178 178.923 176.870 -0.208 0.000 1.073 173 L CA 2.013 56.525 54.840 -0.545 0.000 0.748 173 L CB -0.572 41.145 42.059 -0.569 0.000 0.891 173 L HN 0.059 nan 8.230 nan 0.000 0.431 174 E N 0.026 120.172 120.200 -0.090 0.000 2.077 174 E HA -0.245 4.105 4.350 0.000 0.000 0.193 174 E C 2.143 178.791 176.600 0.079 0.000 0.989 174 E CA 1.834 58.239 56.400 0.007 0.000 0.800 174 E CB -0.218 29.483 29.700 0.000 0.000 0.746 174 E HN 0.522 nan 8.360 nan 0.000 0.452 175 K N -0.321 120.098 120.400 0.031 0.000 2.057 175 K HA -0.112 4.208 4.320 0.000 0.000 0.206 175 K C 2.177 178.789 176.600 0.020 0.000 1.050 175 K CA 1.207 57.513 56.287 0.031 0.000 0.935 175 K CB -0.334 32.181 32.500 0.026 0.000 0.715 175 K HN 0.162 nan 8.250 nan 0.000 0.439 176 L N 0.879 122.100 121.223 -0.005 0.000 2.046 176 L HA -0.163 4.177 4.340 0.000 0.000 0.208 176 L C 2.052 178.927 176.870 0.009 0.000 1.077 176 L CA 1.527 56.356 54.840 -0.019 0.000 0.747 176 L CB -0.622 41.386 42.059 -0.084 0.000 0.896 176 L HN 0.097 nan 8.230 nan 0.000 0.432 177 F N 0.554 120.435 119.950 -0.116 0.000 2.095 177 F HA -0.218 4.309 4.527 0.000 0.000 0.298 177 F C 2.333 178.099 175.800 -0.057 0.000 1.104 177 F CA 2.037 59.984 58.000 -0.089 0.000 1.232 177 F CB -0.278 38.665 39.000 -0.095 0.000 0.987 177 F HN 0.180 nan 8.300 nan 0.000 0.475 178 E N -0.050 120.077 120.200 -0.122 0.000 2.106 178 E HA -0.123 4.227 4.350 0.000 0.000 0.192 178 E C 2.469 178.963 176.600 -0.176 0.000 0.984 178 E CA 1.239 57.514 56.400 -0.210 0.000 0.806 178 E CB -0.645 29.031 29.700 -0.041 0.000 0.750 178 E HN 0.371 nan 8.360 nan 0.000 0.458 179 S N 0.551 116.190 115.700 -0.102 0.000 2.383 179 S HA -0.083 4.387 4.470 0.000 0.000 0.227 179 S C 2.186 176.726 174.600 -0.100 0.000 1.026 179 S CA 0.767 58.920 58.200 -0.078 0.000 0.981 179 S CB -0.038 63.139 63.200 -0.039 0.000 0.818 179 S HN 0.048 nan 8.310 nan 0.000 0.472 180 V N 1.867 121.705 119.914 -0.127 0.000 2.548 180 V HA -0.116 4.004 4.120 0.000 0.000 0.249 180 V C 2.291 178.283 176.094 -0.170 0.000 1.055 180 V CA 1.690 63.916 62.300 -0.123 0.000 1.065 180 V CB -0.473 31.291 31.823 -0.099 0.000 0.681 180 V HN 0.449 nan 8.190 nan 0.000 0.462 181 K N 0.674 120.906 120.400 -0.279 0.000 2.097 181 K HA -0.167 4.153 4.320 0.000 0.000 0.205 181 K C 1.835 178.336 176.600 -0.164 0.000 1.050 181 K CA 1.941 58.063 56.287 -0.276 0.000 0.938 181 K CB -0.292 31.955 32.500 -0.422 0.000 0.718 181 K HN 0.571 nan 8.250 nan 0.000 0.442 182 N N 0.145 118.761 118.700 -0.139 0.000 2.084 182 N HA -0.158 4.582 4.740 0.000 0.000 0.190 182 N C 1.697 177.165 175.510 -0.070 0.000 1.030 182 N CA 1.008 54.004 53.050 -0.089 0.000 0.849 182 N CB -0.087 38.358 38.487 -0.072 0.000 1.012 182 N HN 0.095 nan 8.380 nan 0.000 0.423 183 L N 0.767 121.948 121.223 -0.070 0.000 2.083 183 L HA -0.097 4.243 4.340 0.000 0.000 0.209 183 L C 2.331 179.170 176.870 -0.051 0.000 1.083 183 L CA 1.517 56.326 54.840 -0.051 0.000 0.752 183 L CB -0.829 41.203 42.059 -0.046 0.000 0.899 183 L HN 0.001 nan 8.230 nan 0.000 0.433 184 S N -1.085 114.576 115.700 -0.066 0.000 2.368 184 S HA -0.175 4.295 4.470 0.000 0.000 0.225 184 S C 2.130 176.700 174.600 -0.050 0.000 1.030 184 S CA 1.081 59.246 58.200 -0.058 0.000 0.999 184 S CB -0.235 62.920 63.200 -0.075 0.000 0.844 184 S HN 0.398 nan 8.310 nan 0.000 0.459 185 K N 1.291 121.657 120.400 -0.056 0.000 2.057 185 K HA 0.093 4.413 4.320 0.000 0.000 0.207 185 K C 2.352 178.932 176.600 -0.034 0.000 1.049 185 K CA 1.261 57.521 56.287 -0.045 0.000 0.931 185 K CB -1.016 31.455 32.500 -0.049 0.000 0.714 185 K HN 0.444 nan 8.250 nan 0.000 0.440 186 A N 1.223 124.022 122.820 -0.034 0.000 1.933 186 A HA -0.071 4.249 4.320 0.000 0.000 0.218 186 A C 2.364 179.934 177.584 -0.022 0.000 1.175 186 A CA 1.980 54.002 52.037 -0.026 0.000 0.628 186 A CB -0.483 18.501 19.000 -0.026 0.000 0.814 186 A HN 0.301 nan 8.150 nan 0.000 0.444 187 A N -0.207 122.598 122.820 -0.024 0.000 1.898 187 A HA -0.117 4.203 4.320 0.000 0.000 0.216 187 A C 2.125 179.699 177.584 -0.018 0.000 1.181 187 A CA 1.847 53.872 52.037 -0.020 0.000 0.620 187 A CB -0.412 18.575 19.000 -0.021 0.000 0.819 187 A HN 0.544 nan 8.150 nan 0.000 0.442 188 K N -0.109 120.279 120.400 -0.020 0.000 2.057 188 K HA -0.204 4.117 4.320 0.000 0.000 0.207 188 K C 2.061 178.652 176.600 -0.015 0.000 1.049 188 K CA 1.664 57.940 56.287 -0.017 0.000 0.931 188 K CB -0.179 32.309 32.500 -0.020 0.000 0.714 188 K HN 0.624 nan 8.250 nan 0.000 0.440 189 E N 0.624 120.814 120.200 -0.016 0.000 2.051 189 E HA -0.249 4.101 4.350 0.000 0.000 0.192 189 E C 2.096 178.689 176.600 -0.012 0.000 0.991 189 E CA 1.384 57.776 56.400 -0.014 0.000 0.799 189 E CB -0.138 29.553 29.700 -0.015 0.000 0.748 189 E HN 0.364 nan 8.360 nan 0.000 0.449 190 M N 0.555 120.148 119.600 -0.012 0.000 2.144 190 M HA -0.189 4.291 4.480 0.000 0.000 0.260 190 M C 2.188 178.483 176.300 -0.009 0.000 1.067 190 M CA 1.253 56.547 55.300 -0.010 0.000 1.095 190 M CB -0.020 32.574 32.600 -0.011 0.000 1.365 190 M HN 0.305 nan 8.290 nan 0.000 0.406 191 L N -0.357 120.861 121.223 -0.010 0.000 2.131 191 L HA -0.010 4.330 4.340 0.000 0.000 0.206 191 L C 1.966 178.832 176.870 -0.007 0.000 1.087 191 L CA 1.858 56.693 54.840 -0.008 0.000 0.767 191 L CB -0.914 41.140 42.059 -0.009 0.000 0.917 191 L HN 0.205 nan 8.230 nan 0.000 0.441 192 T N 0.234 114.783 114.554 -0.008 0.000 2.915 192 T HA -0.074 4.276 4.350 0.000 0.000 0.269 192 T C 1.570 176.266 174.700 -0.007 0.000 1.071 192 T CA 1.255 63.351 62.100 -0.007 0.000 1.132 192 T CB -0.374 68.489 68.868 -0.008 0.000 0.878 192 T HN 0.381 nan 8.240 nan 0.000 0.479 193 N N 1.319 120.015 118.700 -0.007 0.000 2.457 193 N HA -0.021 4.719 4.740 0.000 0.000 0.180 193 N C 2.103 177.610 175.510 -0.005 0.000 1.050 193 N CA 1.080 54.127 53.050 -0.006 0.000 0.906 193 N CB -0.093 38.390 38.487 -0.006 0.000 0.968 193 N HN 0.561 nan 8.380 nan 0.000 0.445 194 S N -0.594 115.103 115.700 -0.005 0.000 2.456 194 S HA 0.063 4.533 4.470 0.000 0.000 0.224 194 S C 1.987 176.584 174.600 -0.004 0.000 1.035 194 S CA 0.130 58.327 58.200 -0.005 0.000 0.940 194 S CB -0.375 62.823 63.200 -0.005 0.000 0.799 194 S HN -0.037 nan 8.310 nan 0.000 0.508 195 V N 2.218 122.129 119.914 -0.004 0.000 2.667 195 V HA 0.022 4.142 4.120 0.000 0.000 0.252 195 V C 2.220 178.312 176.094 -0.004 0.000 1.065 195 V CA 1.475 63.773 62.300 -0.004 0.000 1.083 195 V CB -0.649 31.172 31.823 -0.004 0.000 0.692 195 V HN 0.485 nan 8.190 nan 0.000 0.468 196 K N -0.170 120.228 120.400 -0.004 0.000 2.459 196 K HA 0.010 4.330 4.320 0.000 0.000 0.193 196 K C 1.765 178.363 176.600 -0.003 0.000 1.030 196 K CA 0.313 56.598 56.287 -0.004 0.000 1.026 196 K CB 0.064 32.562 32.500 -0.004 0.000 0.809 196 K HN 0.554 nan 8.250 nan 0.000 0.504 197 E N 0.806 121.004 120.200 -0.003 0.000 2.274 197 E HA -0.087 4.263 4.350 0.000 0.000 0.194 197 E C 1.681 178.280 176.600 -0.003 0.000 0.996 197 E CA 0.518 56.916 56.400 -0.003 0.000 0.840 197 E CB 0.052 29.750 29.700 -0.003 0.000 0.772 197 E HN 0.259 nan 8.360 nan 0.000 0.491 198 L N 0.468 121.689 121.223 -0.003 0.000 2.023 198 L HA -0.090 4.250 4.340 0.000 0.000 0.205 198 L C 2.346 179.215 176.870 -0.002 0.000 1.073 198 L CA 1.454 56.292 54.840 -0.002 0.000 0.745 198 L CB -0.601 41.457 42.059 -0.002 0.000 0.900 198 L HN 0.167 nan 8.230 nan 0.000 0.435 199 T N -3.425 111.128 114.554 -0.002 0.000 3.330 199 T HA 0.273 4.623 4.350 0.000 0.000 0.249 199 T C 0.225 174.923 174.700 -0.002 0.000 0.980 199 T CA -0.295 61.804 62.100 -0.002 0.000 0.920 199 T CB -0.106 68.760 68.868 -0.002 0.000 1.065 199 T HN 0.085 nan 8.240 nan 0.000 0.588 200 S N 1.313 117.012 115.700 -0.002 0.000 2.537 200 S HA 0.585 5.055 4.470 0.000 0.000 0.270 200 S C -2.739 171.860 174.600 -0.002 0.000 1.142 200 S CA -1.073 57.125 58.200 -0.002 0.000 0.870 200 S CB 1.749 64.947 63.200 -0.002 0.000 1.112 200 S HN 0.156 nan 8.310 nan 0.000 0.466 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 201 P CB 0.000 31.699 31.700 -0.002 0.000 0.726