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 3ogk_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAASXXXXXX XXXXXDDDLK AWDADFMKID QATLFELILA DATA SEQUENCE ANYLNIKNLL DLTCQTVADM IKGKTPEEIR TTFNIKNDFT PEEEEEVRRE DATA SEQUENCE NQWAFE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.609 176.600 0.015 0.000 0.988 5 K CA 0.000 56.293 56.287 0.010 0.000 0.838 5 K CB 0.000 32.506 32.500 0.011 0.000 1.064 6 I N 1.904 122.488 120.570 0.022 0.000 2.693 6 I HA 0.495 4.667 4.170 0.004 0.000 0.303 6 I C -0.292 175.853 176.117 0.045 0.000 1.025 6 I CA -1.544 59.772 61.300 0.026 0.000 1.086 6 I CB 2.182 40.193 38.000 0.018 0.000 1.268 6 I HN 0.161 nan 8.210 nan 0.000 0.440 7 V N 5.774 125.717 119.914 0.048 0.000 2.398 7 V HA 0.415 4.537 4.120 0.004 0.000 0.286 7 V C -0.166 175.976 176.094 0.080 0.000 1.026 7 V CA -0.520 61.823 62.300 0.071 0.000 0.868 7 V CB 1.427 33.285 31.823 0.057 0.000 0.982 7 V HN 0.407 nan 8.190 nan 0.000 0.443 8 L N 5.347 126.644 121.223 0.125 0.000 2.305 8 L HA 0.560 4.902 4.340 0.004 0.000 0.284 8 L C 0.020 176.991 176.870 0.168 0.000 1.013 8 L CA -0.590 54.314 54.840 0.107 0.000 0.819 8 L CB 1.365 43.458 42.059 0.057 0.000 1.227 8 L HN 0.509 nan 8.230 nan 0.000 0.417 9 K N 2.579 123.053 120.400 0.123 0.000 2.266 9 K HA 0.263 4.585 4.320 0.004 0.000 0.274 9 K C 0.219 176.900 176.600 0.134 0.000 1.090 9 K CA -0.227 56.145 56.287 0.142 0.000 0.925 9 K CB 1.584 34.142 32.500 0.098 0.000 1.225 9 K HN 0.636 nan 8.250 nan 0.000 0.458 10 S N 1.540 117.349 115.700 0.183 0.000 2.592 10 S HA -0.052 4.420 4.470 0.004 0.000 0.256 10 S C 1.046 175.716 174.600 0.116 0.000 1.369 10 S CA -0.188 58.095 58.200 0.139 0.000 0.984 10 S CB 0.529 63.849 63.200 0.201 0.000 0.919 10 S HN 0.626 nan 8.310 nan 0.000 0.576 11 S N 0.280 116.037 115.700 0.094 0.000 2.859 11 S HA 0.212 4.684 4.470 0.004 0.000 0.245 11 S C -0.489 174.149 174.600 0.062 0.000 1.008 11 S CA 0.165 58.407 58.200 0.070 0.000 1.089 11 S CB -0.937 62.292 63.200 0.047 0.000 0.798 11 S HN 0.772 nan 8.310 nan 0.000 0.477 12 D N -1.717 118.729 120.400 0.077 0.000 3.285 12 D HA 0.227 4.869 4.640 0.004 0.000 0.314 12 D C 0.481 176.822 176.300 0.069 0.000 1.601 12 D CA -0.241 53.798 54.000 0.065 0.000 0.772 12 D CB -0.751 40.086 40.800 0.063 0.000 1.312 12 D HN 0.393 nan 8.370 nan 0.000 0.550 13 G N 0.678 109.521 108.800 0.073 0.000 2.342 13 G HA2 -0.158 3.804 3.960 0.004 0.000 0.267 13 G HA3 -0.158 3.804 3.960 0.004 0.000 0.267 13 G C -0.476 174.469 174.900 0.074 0.000 0.922 13 G CA 0.022 45.162 45.100 0.067 0.000 1.342 13 G HN 0.321 nan 8.290 nan 0.000 0.430 14 E N 0.803 121.073 120.200 0.116 0.000 2.528 14 E HA 0.245 4.597 4.350 0.004 0.000 0.277 14 E C -0.079 176.614 176.600 0.156 0.000 0.980 14 E CA -0.444 56.022 56.400 0.110 0.000 0.796 14 E CB 1.146 30.970 29.700 0.206 0.000 1.427 14 E HN 0.360 nan 8.360 nan 0.000 0.394 15 S N 1.847 117.570 115.700 0.038 0.000 2.562 15 S HA 0.329 4.801 4.470 0.004 0.000 0.281 15 S C -0.238 174.338 174.600 -0.039 0.000 1.333 15 S CA 0.179 58.417 58.200 0.064 0.000 1.052 15 S CB 0.242 63.452 63.200 0.017 0.000 0.884 15 S HN 0.249 nan 8.310 nan 0.000 0.506 16 F N 1.319 121.284 119.950 0.025 0.000 2.499 16 F HA 0.297 4.826 4.527 0.004 0.000 0.333 16 F C 0.143 175.954 175.800 0.020 0.000 1.138 16 F CA -0.836 57.180 58.000 0.026 0.000 0.945 16 F CB 1.499 40.519 39.000 0.033 0.000 1.181 16 F HN 0.450 nan 8.300 nan 0.000 0.435 17 E N 3.770 124.039 120.200 0.116 0.000 2.180 17 E HA 0.489 4.842 4.350 0.004 0.000 0.283 17 E C -1.163 175.501 176.600 0.108 0.000 1.061 17 E CA -0.236 56.214 56.400 0.083 0.000 0.861 17 E CB 0.654 30.372 29.700 0.030 0.000 1.056 17 E HN 0.418 nan 8.360 nan 0.000 0.407 18 V N 1.139 121.107 119.914 0.091 0.000 2.925 18 V HA 0.590 4.713 4.120 0.004 0.000 0.311 18 V C -0.368 175.749 176.094 0.038 0.000 1.104 18 V CA -1.160 61.184 62.300 0.073 0.000 0.954 18 V CB 1.885 33.757 31.823 0.081 0.000 1.022 18 V HN 0.564 nan 8.190 nan 0.000 0.427 19 E N 1.236 121.450 120.200 0.023 0.000 2.409 19 E HA 0.221 4.573 4.350 0.004 0.000 0.257 19 E C 0.888 177.490 176.600 0.003 0.000 1.150 19 E CA 0.354 56.759 56.400 0.007 0.000 0.942 19 E CB 0.824 30.521 29.700 -0.004 0.000 0.979 19 E HN 0.949 nan 8.360 nan 0.000 0.447 20 E N 1.509 121.707 120.200 -0.003 0.000 2.007 20 E HA -0.263 4.089 4.350 0.004 0.000 0.203 20 E C 1.646 178.238 176.600 -0.013 0.000 1.020 20 E CA 2.079 58.474 56.400 -0.008 0.000 0.845 20 E CB -0.433 29.261 29.700 -0.011 0.000 0.779 20 E HN 0.546 nan 8.360 nan 0.000 0.466 21 A N -0.091 122.719 122.820 -0.017 0.000 2.172 21 A HA -0.042 4.280 4.320 0.004 0.000 0.216 21 A C 2.341 179.914 177.584 -0.019 0.000 1.154 21 A CA 1.220 53.245 52.037 -0.021 0.000 0.701 21 A CB -0.337 18.649 19.000 -0.024 0.000 0.789 21 A HN 0.231 nan 8.150 nan 0.000 0.465 22 V N -0.716 119.189 119.914 -0.015 0.000 2.379 22 V HA -0.112 4.010 4.120 0.004 0.000 0.243 22 V C 2.908 179.000 176.094 -0.002 0.000 1.035 22 V CA 1.694 63.988 62.300 -0.010 0.000 1.035 22 V CB -0.658 31.161 31.823 -0.006 0.000 0.673 22 V HN 0.558 nan 8.190 nan 0.000 0.457 23 A N -0.734 122.085 122.820 -0.002 0.000 2.121 23 A HA -0.015 4.307 4.320 0.004 0.000 0.218 23 A C 2.018 179.592 177.584 -0.016 0.000 1.154 23 A CA 1.046 53.080 52.037 -0.006 0.000 0.679 23 A CB -0.416 18.582 19.000 -0.002 0.000 0.795 23 A HN 0.525 nan 8.150 nan 0.000 0.458 24 L N -0.653 120.558 121.223 -0.019 0.000 2.554 24 L HA -0.012 4.330 4.340 0.004 0.000 0.226 24 L C 1.924 178.780 176.870 -0.024 0.000 1.137 24 L CA 0.169 54.991 54.840 -0.030 0.000 0.863 24 L CB -0.263 41.775 42.059 -0.035 0.000 0.985 24 L HN 0.297 nan 8.230 nan 0.000 0.451 25 E N 0.040 120.235 120.200 -0.009 0.000 2.153 25 E HA -0.138 4.215 4.350 0.004 0.000 0.194 25 E C 1.182 177.786 176.600 0.007 0.000 0.988 25 E CA 0.540 56.943 56.400 0.006 0.000 0.811 25 E CB -0.020 29.696 29.700 0.026 0.000 0.746 25 E HN 0.174 nan 8.360 nan 0.000 0.466 26 S N 1.104 116.802 115.700 -0.004 0.000 2.405 26 S HA 0.053 4.526 4.470 0.004 0.000 0.291 26 S C 0.917 175.506 174.600 -0.018 0.000 1.137 26 S CA -0.314 57.877 58.200 -0.014 0.000 1.061 26 S CB 0.496 63.672 63.200 -0.039 0.000 1.001 26 S HN 0.058 nan 8.310 nan 0.000 0.507 27 Q N 2.890 122.693 119.800 0.006 0.000 2.439 27 Q HA -0.084 4.258 4.340 0.004 0.000 0.211 27 Q C 1.447 177.509 176.000 0.103 0.000 0.978 27 Q CA 1.425 57.249 55.803 0.035 0.000 0.897 27 Q CB -0.125 28.678 28.738 0.108 0.000 0.956 27 Q HN 0.727 nan 8.270 nan 0.000 0.483 28 T N 0.616 115.188 114.554 0.031 0.000 2.896 28 T HA 0.025 4.378 4.350 0.004 0.000 0.263 28 T C 1.753 176.440 174.700 -0.020 0.000 1.050 28 T CA 0.590 62.691 62.100 0.000 0.000 1.140 28 T CB 0.092 68.893 68.868 -0.112 0.000 0.877 28 T HN 0.250 nan 8.240 nan 0.000 0.457 29 I N 1.088 121.630 120.570 -0.047 0.000 2.876 29 I HA 0.051 4.223 4.170 0.004 0.000 0.264 29 I C 2.791 178.888 176.117 -0.033 0.000 1.204 29 I CA 0.470 61.744 61.300 -0.044 0.000 1.485 29 I CB -0.425 37.544 38.000 -0.051 0.000 1.103 29 I HN 0.165 nan 8.210 nan 0.000 0.446 30 A N 0.467 123.256 122.820 -0.052 0.000 1.872 30 A HA -0.157 4.165 4.320 0.004 0.000 0.214 30 A C 2.001 179.510 177.584 -0.125 0.000 1.187 30 A CA 1.096 53.069 52.037 -0.107 0.000 0.614 30 A CB -0.788 18.111 19.000 -0.169 0.000 0.826 30 A HN 0.378 nan 8.150 nan 0.000 0.442 31 H N -1.677 117.380 119.070 -0.021 0.000 2.568 31 H HA 0.105 4.663 4.556 0.004 0.000 0.275 31 H C 1.023 176.342 175.328 -0.016 0.000 1.028 31 H CA 1.056 57.094 56.048 -0.017 0.000 1.173 31 H CB -0.002 29.750 29.762 -0.017 0.000 1.335 31 H HN 0.499 nan 8.280 nan 0.000 0.614 32 M N 0.518 120.152 119.600 0.057 0.000 2.496 32 M HA 0.041 4.523 4.480 0.004 0.000 0.330 32 M C 0.762 177.069 176.300 0.012 0.000 1.133 32 M CA -0.003 55.316 55.300 0.033 0.000 0.964 32 M CB 0.525 33.134 32.600 0.016 0.000 1.401 32 M HN 0.041 nan 8.290 nan 0.000 0.520 33 V N -3.573 116.342 119.914 0.002 0.000 3.528 33 V HA 0.295 4.417 4.120 0.004 0.000 0.294 33 V C 1.357 177.451 176.094 0.000 0.000 1.404 33 V CA -0.100 62.198 62.300 -0.004 0.000 1.065 33 V CB -0.330 31.482 31.823 -0.018 0.000 0.904 33 V HN 0.169 nan 8.190 nan 0.000 0.435 34 E N 3.196 123.403 120.200 0.012 0.000 2.011 34 E HA -0.107 4.245 4.350 0.004 0.000 0.191 34 E C 1.299 177.910 176.600 0.019 0.000 0.979 34 E CA 1.894 58.306 56.400 0.019 0.000 0.822 34 E CB -0.691 29.034 29.700 0.041 0.000 0.782 34 E HN 0.921 nan 8.360 nan 0.000 0.459 35 D N 2.618 123.033 120.400 0.024 0.000 2.395 35 D HA -0.049 4.594 4.640 0.004 0.000 0.250 35 D C -0.558 175.751 176.300 0.016 0.000 1.203 35 D CA 0.115 54.126 54.000 0.020 0.000 0.872 35 D CB -0.842 39.971 40.800 0.022 0.000 0.941 35 D HN 0.013 nan 8.370 nan 0.000 0.504 36 D N -0.259 120.149 120.400 0.013 0.000 8.089 36 D HA -0.254 4.388 4.640 0.004 0.000 0.148 36 D C 0.343 176.651 176.300 0.012 0.000 1.326 36 D CA -0.001 54.005 54.000 0.011 0.000 0.871 36 D CB -0.656 40.148 40.800 0.007 0.000 1.699 36 D HN 0.308 nan 8.370 nan 0.000 0.977 37 C N 2.199 121.508 119.300 0.014 0.000 2.576 37 C HA -0.024 4.438 4.460 0.004 0.000 0.267 37 C C 2.558 177.558 174.990 0.016 0.000 1.364 37 C CA -0.126 58.901 59.018 0.016 0.000 1.723 37 C CB -0.987 26.764 27.740 0.018 0.000 1.778 37 C HN 0.701 nan 8.230 nan 0.000 0.572 38 V N 1.583 121.505 119.914 0.013 0.000 2.794 38 V HA -0.241 3.881 4.120 0.004 0.000 0.260 38 V C 1.816 177.919 176.094 0.015 0.000 1.103 38 V CA 2.068 64.376 62.300 0.014 0.000 1.125 38 V CB -0.810 31.019 31.823 0.010 0.000 0.702 38 V HN 0.498 nan 8.190 nan 0.000 0.494 39 D N 1.082 121.490 120.400 0.014 0.000 2.172 39 D HA -0.151 4.491 4.640 0.004 0.000 0.196 39 D C 1.495 177.804 176.300 0.016 0.000 0.999 39 D CA 1.561 55.569 54.000 0.013 0.000 0.856 39 D CB -0.282 40.525 40.800 0.012 0.000 0.934 39 D HN 0.484 nan 8.370 nan 0.000 0.453 40 N N -0.422 118.289 118.700 0.019 0.000 2.234 40 N HA 0.330 5.072 4.740 0.004 0.000 0.227 40 N C 0.182 175.708 175.510 0.028 0.000 1.151 40 N CA 0.546 53.609 53.050 0.022 0.000 0.865 40 N CB 1.061 39.561 38.487 0.022 0.000 1.066 40 N HN 0.153 nan 8.380 nan 0.000 0.515 41 G N 0.574 109.391 108.800 0.028 0.000 2.750 41 G HA2 -0.208 3.754 3.960 0.004 0.000 0.686 41 G HA3 -0.208 3.754 3.960 0.004 0.000 0.686 41 G C -0.213 174.708 174.900 0.034 0.000 1.395 41 G CA -0.321 44.800 45.100 0.035 0.000 0.918 41 G HN 0.479 nan 8.290 nan 0.000 0.594 42 V N 1.625 121.558 119.914 0.031 0.000 2.425 42 V HA 0.559 4.681 4.120 0.004 0.000 0.276 42 V C -1.445 174.669 176.094 0.035 0.000 1.017 42 V CA -0.768 61.546 62.300 0.023 0.000 1.062 42 V CB 1.030 32.855 31.823 0.004 0.000 0.997 42 V HN 0.807 nan 8.190 nan 0.000 0.476 43 P HA 0.326 nan 4.420 nan 0.000 0.280 43 P C -0.915 176.431 177.300 0.076 0.000 1.386 43 P CA -0.318 62.817 63.100 0.058 0.000 0.899 43 P CB 0.648 32.380 31.700 0.053 0.000 1.098 44 L N 3.664 124.943 121.223 0.092 0.000 2.387 44 L HA 0.538 4.880 4.340 0.004 0.000 0.259 44 L C -2.442 174.562 176.870 0.223 0.000 1.050 44 L CA -2.073 52.870 54.840 0.172 0.000 0.922 44 L CB 1.106 43.202 42.059 0.062 0.000 1.280 44 L HN -0.004 nan 8.230 nan 0.000 0.449 45 P HA 0.211 nan 4.420 nan 0.000 0.253 45 P C 0.028 177.346 177.300 0.030 0.000 1.459 45 P CA 0.240 63.398 63.100 0.097 0.000 0.908 45 P CB 0.312 32.051 31.700 0.065 0.000 1.470 46 N N -0.586 118.121 118.700 0.012 0.000 2.181 46 N HA 0.102 4.844 4.740 0.004 0.000 0.207 46 N C -0.450 174.990 175.510 -0.117 0.000 1.182 46 N CA 0.195 53.090 53.050 -0.258 0.000 0.893 46 N CB 1.364 39.278 38.487 -0.956 0.000 1.032 46 N HN -0.023 nan 8.380 nan 0.000 0.513 47 V N 1.304 121.271 119.914 0.089 0.000 2.370 47 V HA 0.228 4.350 4.120 0.004 0.000 0.283 47 V C 0.867 176.991 176.094 0.051 0.000 1.023 47 V CA -0.699 61.656 62.300 0.092 0.000 0.857 47 V CB 1.310 33.215 31.823 0.138 0.000 0.985 47 V HN -0.065 nan 8.190 nan 0.000 0.443 48 T N 2.858 117.432 114.554 0.033 0.000 2.908 48 T HA -0.028 4.324 4.350 0.004 0.000 0.325 48 T C 1.461 176.189 174.700 0.047 0.000 1.092 48 T CA 1.053 63.176 62.100 0.039 0.000 1.125 48 T CB 0.942 69.829 68.868 0.031 0.000 1.016 48 T HN 0.958 nan 8.240 nan 0.000 0.550 49 S N 1.758 117.510 115.700 0.087 0.000 2.387 49 S HA -0.059 4.413 4.470 0.004 0.000 0.226 49 S C 2.000 176.685 174.600 0.141 0.000 1.026 49 S CA 1.360 59.651 58.200 0.151 0.000 0.972 49 S CB -0.243 63.113 63.200 0.261 0.000 0.814 49 S HN 0.716 nan 8.310 nan 0.000 0.477 50 K N 0.411 120.877 120.400 0.110 0.000 2.103 50 K HA -0.080 4.242 4.320 0.004 0.000 0.207 50 K C 1.831 178.472 176.600 0.068 0.000 1.048 50 K CA 1.392 57.736 56.287 0.096 0.000 0.930 50 K CB -0.165 32.375 32.500 0.066 0.000 0.716 50 K HN 0.329 nan 8.250 nan 0.000 0.444 51 I N 1.364 121.957 120.570 0.039 0.000 2.277 51 I HA -0.208 3.965 4.170 0.004 0.000 0.243 51 I C 2.390 178.511 176.117 0.006 0.000 1.094 51 I CA 0.619 61.936 61.300 0.028 0.000 1.393 51 I CB -1.078 36.937 38.000 0.024 0.000 1.078 51 I HN 0.253 nan 8.210 nan 0.000 0.417 52 L N 1.782 122.966 121.223 -0.065 0.000 2.043 52 L HA -0.186 4.156 4.340 0.004 0.000 0.212 52 L C 2.577 179.298 176.870 -0.247 0.000 1.075 52 L CA 2.246 56.968 54.840 -0.198 0.000 0.752 52 L CB -1.004 40.829 42.059 -0.377 0.000 0.891 52 L HN 0.210 nan 8.230 nan 0.000 0.432 53 A N -0.550 122.161 122.820 -0.182 0.000 1.873 53 A HA -0.298 4.024 4.320 0.004 0.000 0.218 53 A C 2.415 180.070 177.584 0.118 0.000 1.193 53 A CA 2.316 54.371 52.037 0.031 0.000 0.629 53 A CB -0.670 18.460 19.000 0.217 0.000 0.826 53 A HN 0.526 nan 8.150 nan 0.000 0.447 54 K N -0.629 119.863 120.400 0.153 0.000 2.097 54 K HA -0.076 4.246 4.320 0.004 0.000 0.206 54 K C 1.911 178.714 176.600 0.340 0.000 1.049 54 K CA 1.365 57.826 56.287 0.289 0.000 0.933 54 K CB -0.344 32.307 32.500 0.251 0.000 0.717 54 K HN 0.347 nan 8.250 nan 0.000 0.442 55 V N 1.762 121.794 119.914 0.197 0.000 2.343 55 V HA -0.256 3.866 4.120 0.004 0.000 0.247 55 V C 2.141 178.341 176.094 0.176 0.000 1.051 55 V CA 1.670 64.081 62.300 0.185 0.000 1.036 55 V CB -0.397 31.472 31.823 0.078 0.000 0.654 55 V HN 0.282 nan 8.190 nan 0.000 0.451 56 I N -0.013 120.612 120.570 0.092 0.000 2.315 56 I HA -0.239 3.933 4.170 0.004 0.000 0.248 56 I C 2.582 178.759 176.117 0.099 0.000 1.117 56 I CA 1.809 63.153 61.300 0.073 0.000 1.404 56 I CB -0.456 37.568 38.000 0.040 0.000 1.071 56 I HN 0.423 nan 8.210 nan 0.000 0.419 57 E N 0.952 121.237 120.200 0.142 0.000 2.058 57 E HA -0.312 4.040 4.350 0.004 0.000 0.194 57 E C 2.300 178.952 176.600 0.086 0.000 0.997 57 E CA 1.691 58.175 56.400 0.139 0.000 0.801 57 E CB -0.257 29.587 29.700 0.240 0.000 0.746 57 E HN 0.518 nan 8.360 nan 0.000 0.450 58 Y N 0.726 120.992 120.300 -0.058 0.000 2.145 58 Y HA -0.282 4.271 4.550 0.004 0.000 0.286 58 Y C 2.372 178.303 175.900 0.052 0.000 1.145 58 Y CA 1.917 59.967 58.100 -0.084 0.000 1.148 58 Y CB -0.599 37.822 38.460 -0.064 0.000 0.981 58 Y HN 0.194 nan 8.280 nan 0.000 0.507 59 C N 0.343 119.685 119.300 0.070 0.000 2.446 59 C HA -0.128 4.334 4.460 0.004 0.000 0.277 59 C C 2.627 177.566 174.990 -0.085 0.000 1.275 59 C CA 1.338 60.346 59.018 -0.017 0.000 1.727 59 C CB -1.078 26.700 27.740 0.063 0.000 2.010 59 C HN 0.561 nan 8.230 nan 0.000 0.486 60 K N 1.315 121.672 120.400 -0.071 0.000 2.034 60 K HA -0.252 4.070 4.320 0.004 0.000 0.214 60 K C 2.209 178.681 176.600 -0.213 0.000 1.051 60 K CA 2.041 58.261 56.287 -0.112 0.000 0.931 60 K CB -0.292 32.155 32.500 -0.089 0.000 0.715 60 K HN 0.339 nan 8.250 nan 0.000 0.446 61 R N -0.778 119.519 120.500 -0.340 0.000 2.092 61 R HA -0.094 4.248 4.340 0.004 0.000 0.231 61 R C 1.934 177.951 176.300 -0.472 0.000 1.119 61 R CA 1.945 57.716 56.100 -0.549 0.000 0.970 61 R CB -0.488 29.191 30.300 -1.034 0.000 0.864 61 R HN 0.454 nan 8.270 nan 0.000 0.440 62 H N -1.243 117.568 119.070 -0.430 0.000 2.436 62 H HA 0.058 4.616 4.556 0.004 0.000 0.294 62 H C 1.743 176.941 175.328 -0.216 0.000 1.048 62 H CA 1.505 57.347 56.048 -0.342 0.000 1.353 62 H CB 0.251 29.756 29.762 -0.428 0.000 1.414 62 H HN -0.031 nan 8.280 nan 0.000 0.536 63 V N 0.797 120.660 119.914 -0.086 0.000 2.490 63 V HA -0.205 3.917 4.120 0.004 0.000 0.250 63 V C 1.048 177.082 176.094 -0.101 0.000 1.061 63 V CA 1.667 63.923 62.300 -0.075 0.000 1.064 63 V CB -0.307 31.477 31.823 -0.066 0.000 0.670 63 V HN 0.506 nan 8.190 nan 0.000 0.461 64 E N 0.312 120.421 120.200 -0.152 0.000 2.322 64 E HA 0.192 4.545 4.350 0.004 0.000 0.195 64 E C 1.182 177.684 176.600 -0.162 0.000 1.198 64 E CA 0.346 56.651 56.400 -0.159 0.000 1.132 64 E CB -0.079 29.503 29.700 -0.197 0.000 1.213 64 E HN 0.552 nan 8.360 nan 0.000 0.450 65 A N 0.507 123.247 122.820 -0.133 0.000 2.462 65 A HA 0.429 4.751 4.320 0.004 0.000 0.261 65 A C 1.743 179.286 177.584 -0.068 0.000 1.323 65 A CA 0.320 52.294 52.037 -0.104 0.000 0.913 65 A CB 0.039 18.988 19.000 -0.085 0.000 1.028 65 A HN 0.354 nan 8.150 nan 0.000 0.511 66 A N 0.732 123.510 122.820 -0.069 0.000 1.832 66 A HA 0.396 4.718 4.320 0.004 0.000 0.214 66 A C 1.666 179.220 177.584 -0.050 0.000 1.200 66 A CA 0.980 52.986 52.037 -0.052 0.000 0.610 66 A CB -1.037 17.932 19.000 -0.052 0.000 0.842 66 A HN 1.282 nan 8.150 nan 0.000 0.444 67 A N 1.084 123.869 122.820 -0.058 0.000 2.526 67 A HA 0.460 4.782 4.320 0.004 0.000 0.267 67 A C 0.712 178.261 177.584 -0.058 0.000 1.095 67 A CA 0.224 52.228 52.037 -0.055 0.000 0.775 67 A CB -0.470 18.493 19.000 -0.061 0.000 1.036 67 A HN 0.455 nan 8.150 nan 0.000 0.510 81 D N 1.271 121.676 120.400 0.009 0.000 2.123 81 D HA -0.124 4.519 4.640 0.004 0.000 0.196 81 D C 1.189 177.506 176.300 0.028 0.000 0.992 81 D CA 1.235 55.248 54.000 0.020 0.000 0.833 81 D CB 0.080 40.890 40.800 0.015 0.000 0.954 81 D HN 0.132 nan 8.370 nan 0.000 0.455 82 D N -0.476 119.933 120.400 0.015 0.000 2.347 82 D HA -0.032 4.610 4.640 0.004 0.000 0.215 82 D C 2.080 178.409 176.300 0.049 0.000 0.976 82 D CA 0.009 54.025 54.000 0.027 0.000 0.884 82 D CB 0.273 41.073 40.800 0.000 0.000 0.915 82 D HN 0.320 nan 8.370 nan 0.000 0.526 83 L N 0.508 121.745 121.223 0.024 0.000 2.049 83 L HA -0.084 4.258 4.340 0.004 0.000 0.203 83 L C 2.250 179.207 176.870 0.146 0.000 1.074 83 L CA 0.931 55.791 54.840 0.034 0.000 0.749 83 L CB -0.032 41.992 42.059 -0.058 0.000 0.907 83 L HN -0.128 nan 8.230 nan 0.000 0.439 84 K N -0.177 120.295 120.400 0.121 0.000 2.281 84 K HA -0.159 4.163 4.320 0.004 0.000 0.203 84 K C 1.963 178.641 176.600 0.130 0.000 1.046 84 K CA 1.091 57.458 56.287 0.134 0.000 0.938 84 K CB -0.098 32.460 32.500 0.098 0.000 0.737 84 K HN 0.319 nan 8.250 nan 0.000 0.458 85 A N 1.579 124.476 122.820 0.128 0.000 1.855 85 A HA -0.154 4.168 4.320 0.004 0.000 0.213 85 A C 1.894 179.579 177.584 0.168 0.000 1.195 85 A CA 0.859 52.970 52.037 0.123 0.000 0.610 85 A CB -0.914 18.151 19.000 0.107 0.000 0.837 85 A HN 0.624 nan 8.150 nan 0.000 0.444 86 W N 1.367 122.689 121.300 0.037 0.000 2.358 86 W HA -0.184 4.478 4.660 0.004 0.000 0.303 86 W C 1.043 177.650 176.519 0.148 0.000 1.208 86 W CA 2.123 59.500 57.345 0.053 0.000 1.274 86 W CB -0.526 28.918 29.460 -0.026 0.000 1.138 86 W HN 0.374 nan 8.180 nan 0.000 0.515 87 D N 0.877 121.421 120.400 0.239 0.000 2.087 87 D HA -0.183 4.459 4.640 0.004 0.000 0.192 87 D C 2.500 178.870 176.300 0.116 0.000 0.993 87 D CA 2.694 56.845 54.000 0.252 0.000 0.828 87 D CB -0.962 40.060 40.800 0.370 0.000 0.968 87 D HN 0.157 nan 8.370 nan 0.000 0.448 88 A N 0.694 123.568 122.820 0.090 0.000 1.917 88 A HA -0.242 4.080 4.320 0.004 0.000 0.219 88 A C 1.971 179.542 177.584 -0.022 0.000 1.182 88 A CA 2.197 54.256 52.037 0.036 0.000 0.633 88 A CB -0.603 18.422 19.000 0.042 0.000 0.819 88 A HN 0.125 nan 8.150 nan 0.000 0.448 89 D N -1.954 118.414 120.400 -0.052 0.000 2.224 89 D HA -0.057 4.585 4.640 0.004 0.000 0.205 89 D C 1.468 177.665 176.300 -0.172 0.000 0.965 89 D CA 0.616 54.555 54.000 -0.102 0.000 0.852 89 D CB -0.226 40.524 40.800 -0.084 0.000 0.947 89 D HN 0.371 nan 8.370 nan 0.000 0.494 90 F N 0.474 120.151 119.950 -0.455 0.000 2.259 90 F HA -0.008 4.521 4.527 0.004 0.000 0.298 90 F C 1.820 177.476 175.800 -0.239 0.000 1.088 90 F CA 0.921 58.626 58.000 -0.491 0.000 1.358 90 F CB -0.106 38.538 39.000 -0.594 0.000 1.040 90 F HN -0.099 nan 8.300 nan 0.000 0.505 91 M N 0.096 119.555 119.600 -0.234 0.000 2.556 91 M HA 0.018 4.500 4.480 0.004 0.000 0.245 91 M C 0.639 176.810 176.300 -0.214 0.000 1.128 91 M CA 0.566 55.705 55.300 -0.269 0.000 1.069 91 M CB -0.819 31.705 32.600 -0.127 0.000 1.469 91 M HN -0.044 nan 8.290 nan 0.000 0.494 92 K N 2.539 122.833 120.400 -0.177 0.000 2.652 92 K HA 0.136 4.458 4.320 0.004 0.000 0.239 92 K C 0.141 176.642 176.600 -0.165 0.000 1.235 92 K CA 0.168 56.371 56.287 -0.141 0.000 1.191 92 K CB -0.831 31.607 32.500 -0.103 0.000 1.348 92 K HN 0.422 nan 8.250 nan 0.000 0.239 93 I N -2.944 117.507 120.570 -0.199 0.000 3.264 93 I HA 0.393 4.565 4.170 0.004 0.000 0.309 93 I C -0.097 175.906 176.117 -0.190 0.000 1.099 93 I CA -1.366 59.814 61.300 -0.200 0.000 0.989 93 I CB 1.371 39.215 38.000 -0.259 0.000 1.250 93 I HN -0.006 nan 8.210 nan 0.000 0.478 94 D N 0.978 121.265 120.400 -0.188 0.000 2.348 94 D HA 0.139 4.781 4.640 0.004 0.000 0.249 94 D C 0.303 176.423 176.300 -0.299 0.000 1.110 94 D CA -0.388 53.490 54.000 -0.203 0.000 0.967 94 D CB 1.666 42.370 40.800 -0.160 0.000 1.139 94 D HN 0.740 nan 8.370 nan 0.000 0.466 95 Q N 0.357 119.939 119.800 -0.362 0.000 1.985 95 Q HA -0.202 4.141 4.340 0.004 0.000 0.207 95 Q C 2.237 177.705 176.000 -0.886 0.000 0.996 95 Q CA 2.279 57.673 55.803 -0.682 0.000 0.851 95 Q CB -0.455 27.958 28.738 -0.541 0.000 0.921 95 Q HN 0.731 nan 8.270 nan 0.000 0.418 96 A N 0.147 122.685 122.820 -0.469 0.000 1.997 96 A HA -0.249 4.073 4.320 0.004 0.000 0.221 96 A C 2.153 179.617 177.584 -0.199 0.000 1.172 96 A CA 2.196 54.085 52.037 -0.246 0.000 0.645 96 A CB -0.774 18.172 19.000 -0.090 0.000 0.813 96 A HN 0.374 nan 8.150 nan 0.000 0.454 97 T N -0.892 113.521 114.554 -0.235 0.000 2.976 97 T HA 0.034 4.386 4.350 0.004 0.000 0.257 97 T C 1.759 176.356 174.700 -0.171 0.000 1.051 97 T CA 0.880 62.883 62.100 -0.160 0.000 1.141 97 T CB -0.225 68.551 68.868 -0.153 0.000 0.881 97 T HN 0.279 nan 8.240 nan 0.000 0.461 98 L N 1.302 122.366 121.223 -0.264 0.000 2.013 98 L HA -0.079 4.263 4.340 0.004 0.000 0.212 98 L C 1.828 178.711 176.870 0.020 0.000 1.073 98 L CA 1.964 56.690 54.840 -0.189 0.000 0.753 98 L CB -1.056 40.849 42.059 -0.256 0.000 0.890 98 L HN 0.186 nan 8.230 nan 0.000 0.432 99 F N 0.024 119.959 119.950 -0.026 0.000 2.134 99 F HA -0.127 4.402 4.527 0.003 0.000 0.299 99 F C 2.584 178.367 175.800 -0.028 0.000 1.097 99 F CA 0.926 58.914 58.000 -0.020 0.000 1.264 99 F CB -1.265 37.731 39.000 -0.006 0.000 1.001 99 F HN 0.179 nan 8.300 nan 0.000 0.479 100 E N 0.287 120.572 120.200 0.141 0.000 2.204 100 E HA -0.135 4.217 4.350 0.004 0.000 0.195 100 E C 2.511 179.138 176.600 0.045 0.000 0.990 100 E CA 0.572 57.013 56.400 0.069 0.000 0.821 100 E CB -0.446 29.273 29.700 0.031 0.000 0.750 100 E HN 0.407 nan 8.360 nan 0.000 0.477 101 L N 0.264 121.501 121.223 0.023 0.000 2.072 101 L HA -0.097 4.245 4.340 0.004 0.000 0.205 101 L C 2.453 179.333 176.870 0.017 0.000 1.079 101 L CA 0.606 55.447 54.840 0.001 0.000 0.752 101 L CB -0.265 41.758 42.059 -0.060 0.000 0.906 101 L HN 0.097 nan 8.230 nan 0.000 0.436 102 I N -0.095 120.499 120.570 0.040 0.000 2.099 102 I HA -0.358 3.814 4.170 0.004 0.000 0.239 102 I C 2.452 178.590 176.117 0.036 0.000 1.066 102 I CA 1.517 62.839 61.300 0.036 0.000 1.324 102 I CB -0.368 37.665 38.000 0.055 0.000 1.037 102 I HN 0.211 nan 8.210 nan 0.000 0.401 103 L N 0.607 121.856 121.223 0.043 0.000 2.089 103 L HA -0.271 4.071 4.340 0.004 0.000 0.213 103 L C 2.758 179.674 176.870 0.077 0.000 1.079 103 L CA 1.532 56.395 54.840 0.038 0.000 0.758 103 L CB -0.756 41.314 42.059 0.020 0.000 0.891 103 L HN 0.306 nan 8.230 nan 0.000 0.433 104 A N -0.410 122.460 122.820 0.083 0.000 1.898 104 A HA 0.004 4.327 4.320 0.004 0.000 0.214 104 A C 2.525 180.174 177.584 0.109 0.000 1.183 104 A CA 1.255 53.370 52.037 0.131 0.000 0.622 104 A CB -0.584 18.471 19.000 0.092 0.000 0.824 104 A HN 0.361 nan 8.150 nan 0.000 0.444 105 A N 0.131 122.983 122.820 0.054 0.000 1.972 105 A HA -0.192 4.130 4.320 0.004 0.000 0.219 105 A C 1.922 179.530 177.584 0.041 0.000 1.169 105 A CA 1.992 54.044 52.037 0.027 0.000 0.635 105 A CB -0.698 18.295 19.000 -0.011 0.000 0.810 105 A HN 0.607 nan 8.150 nan 0.000 0.446 106 N N -1.929 116.806 118.700 0.059 0.000 2.171 106 N HA -0.153 4.590 4.740 0.004 0.000 0.184 106 N C 1.612 177.192 175.510 0.116 0.000 1.021 106 N CA 1.396 54.486 53.050 0.065 0.000 0.854 106 N CB -0.315 38.202 38.487 0.050 0.000 0.994 106 N HN 0.503 nan 8.380 nan 0.000 0.426 107 Y N 1.310 121.609 120.300 -0.002 0.000 2.114 107 Y HA -0.043 4.510 4.550 0.004 0.000 0.284 107 Y C 0.921 176.825 175.900 0.007 0.000 1.143 107 Y CA 1.226 59.327 58.100 0.000 0.000 1.135 107 Y CB -0.639 37.820 38.460 -0.001 0.000 0.980 107 Y HN -0.026 nan 8.280 nan 0.000 0.499 108 L N -0.045 121.098 121.223 -0.133 0.000 2.638 108 L HA 0.035 4.377 4.340 0.004 0.000 0.158 108 L C 0.651 177.486 176.870 -0.058 0.000 1.081 108 L CA 0.256 54.986 54.840 -0.184 0.000 1.434 108 L CB -0.356 41.633 42.059 -0.117 0.000 2.076 108 L HN 0.099 nan 8.230 nan 0.000 0.470 109 N N -0.039 118.646 118.700 -0.025 0.000 2.666 109 N HA 0.275 5.017 4.740 0.004 0.000 0.253 109 N C -1.303 174.218 175.510 0.018 0.000 1.621 109 N CA -0.079 52.976 53.050 0.008 0.000 0.785 109 N CB 0.503 39.005 38.487 0.025 0.000 1.332 109 N HN 0.358 nan 8.380 nan 0.000 0.514 110 I N 1.547 122.128 120.570 0.019 0.000 2.313 110 I HA 0.150 4.323 4.170 0.004 0.000 0.286 110 I C 1.646 177.779 176.117 0.027 0.000 1.091 110 I CA -0.334 60.986 61.300 0.033 0.000 1.216 110 I CB 1.302 39.333 38.000 0.051 0.000 1.434 110 I HN 0.026 nan 8.210 nan 0.000 0.487 111 K N 4.830 125.248 120.400 0.029 0.000 2.103 111 K HA -0.194 4.128 4.320 0.004 0.000 0.207 111 K C 1.707 178.323 176.600 0.027 0.000 1.048 111 K CA 1.757 58.059 56.287 0.025 0.000 0.930 111 K CB 0.164 32.680 32.500 0.027 0.000 0.716 111 K HN 0.646 nan 8.250 nan 0.000 0.444 112 N N 1.286 120.012 118.700 0.044 0.000 2.104 112 N HA -0.221 4.521 4.740 0.004 0.000 0.190 112 N C 1.855 177.384 175.510 0.031 0.000 1.024 112 N CA 1.116 54.201 53.050 0.059 0.000 0.853 112 N CB -0.540 37.975 38.487 0.046 0.000 1.008 112 N HN 0.188 nan 8.380 nan 0.000 0.424 113 L N 0.302 121.499 121.223 -0.042 0.000 2.217 113 L HA 0.138 4.481 4.340 0.004 0.000 0.211 113 L C 2.047 178.823 176.870 -0.157 0.000 1.107 113 L CA 0.811 55.467 54.840 -0.307 0.000 0.783 113 L CB -0.457 41.380 42.059 -0.369 0.000 0.919 113 L HN 0.063 nan 8.230 nan 0.000 0.442 114 L N -0.846 120.340 121.223 -0.062 0.000 2.131 114 L HA -0.059 4.283 4.340 0.004 0.000 0.206 114 L C 1.699 178.560 176.870 -0.014 0.000 1.087 114 L CA 1.434 56.256 54.840 -0.030 0.000 0.767 114 L CB -0.567 41.487 42.059 -0.008 0.000 0.917 114 L HN 0.196 nan 8.230 nan 0.000 0.441 115 D N -0.842 119.556 120.400 -0.002 0.000 2.351 115 D HA -0.142 4.501 4.640 0.004 0.000 0.216 115 D C 1.888 178.202 176.300 0.024 0.000 0.968 115 D CA 0.988 54.999 54.000 0.017 0.000 0.899 115 D CB 0.171 40.990 40.800 0.032 0.000 0.907 115 D HN 0.332 nan 8.370 nan 0.000 0.514 116 L N -0.351 120.874 121.223 0.003 0.000 2.388 116 L HA 0.057 4.399 4.340 0.004 0.000 0.209 116 L C 2.129 178.997 176.870 -0.003 0.000 1.061 116 L CA 1.176 56.028 54.840 0.019 0.000 0.834 116 L CB -0.660 41.418 42.059 0.033 0.000 1.029 116 L HN 0.002 nan 8.230 nan 0.000 0.473 117 T N -3.319 111.215 114.554 -0.034 0.000 2.770 117 T HA -0.173 4.180 4.350 0.004 0.000 0.263 117 T C 1.991 176.708 174.700 0.029 0.000 1.039 117 T CA 1.340 63.429 62.100 -0.019 0.000 1.142 117 T CB -1.476 67.374 68.868 -0.030 0.000 0.868 117 T HN 0.394 nan 8.240 nan 0.000 0.435 118 C N 1.436 120.750 119.300 0.023 0.000 2.413 118 C HA -0.044 4.418 4.460 0.004 0.000 0.276 118 C C 2.992 178.006 174.990 0.040 0.000 1.236 118 C CA 1.185 60.220 59.018 0.030 0.000 1.735 118 C CB -1.238 26.509 27.740 0.011 0.000 2.031 118 C HN 0.593 nan 8.230 nan 0.000 0.474 119 Q N 0.601 120.422 119.800 0.035 0.000 2.124 119 Q HA -0.142 4.200 4.340 0.004 0.000 0.202 119 Q C 2.072 178.102 176.000 0.050 0.000 0.977 119 Q CA 2.221 58.048 55.803 0.041 0.000 0.850 119 Q CB -0.611 28.152 28.738 0.042 0.000 0.901 119 Q HN 0.623 nan 8.270 nan 0.000 0.429 120 T N -0.657 113.925 114.554 0.046 0.000 2.788 120 T HA -0.081 4.271 4.350 0.004 0.000 0.268 120 T C 1.654 176.406 174.700 0.086 0.000 1.044 120 T CA 1.339 63.465 62.100 0.043 0.000 1.139 120 T CB -0.174 68.698 68.868 0.007 0.000 0.867 120 T HN 0.109 nan 8.240 nan 0.000 0.454 121 V N 1.471 121.465 119.914 0.133 0.000 2.453 121 V HA -0.055 4.067 4.120 0.004 0.000 0.247 121 V C 2.814 179.022 176.094 0.190 0.000 1.048 121 V CA 1.442 63.884 62.300 0.237 0.000 1.049 121 V CB -1.043 30.950 31.823 0.282 0.000 0.672 121 V HN 0.489 nan 8.190 nan 0.000 0.457 122 A N -0.254 122.632 122.820 0.110 0.000 1.969 122 A HA -0.217 4.105 4.320 0.004 0.000 0.218 122 A C 1.949 179.584 177.584 0.085 0.000 1.169 122 A CA 1.761 53.848 52.037 0.083 0.000 0.635 122 A CB -0.511 18.519 19.000 0.050 0.000 0.810 122 A HN 0.501 nan 8.150 nan 0.000 0.445 123 D N -0.457 119.989 120.400 0.076 0.000 2.264 123 D HA -0.094 4.548 4.640 0.004 0.000 0.208 123 D C 1.864 178.202 176.300 0.063 0.000 0.966 123 D CA 1.068 55.103 54.000 0.059 0.000 0.864 123 D CB -0.252 40.574 40.800 0.042 0.000 0.933 123 D HN 0.516 nan 8.370 nan 0.000 0.499 124 M N -0.235 119.422 119.600 0.095 0.000 2.254 124 M HA -0.053 4.429 4.480 0.004 0.000 0.265 124 M C 1.951 178.322 176.300 0.118 0.000 1.066 124 M CA 0.815 56.164 55.300 0.083 0.000 1.123 124 M CB 0.180 32.838 32.600 0.097 0.000 1.388 124 M HN -0.000 nan 8.290 nan 0.000 0.425 125 I N -0.195 120.478 120.570 0.172 0.000 2.333 125 I HA -0.101 4.071 4.170 0.004 0.000 0.246 125 I C 0.737 176.908 176.117 0.091 0.000 1.106 125 I CA 0.717 62.112 61.300 0.159 0.000 1.411 125 I CB -0.838 37.244 38.000 0.137 0.000 1.082 125 I HN 0.194 nan 8.210 nan 0.000 0.420 126 K N 1.540 121.983 120.400 0.071 0.000 2.472 126 K HA 0.136 4.458 4.320 0.004 0.000 0.280 126 K C 1.129 177.753 176.600 0.040 0.000 1.028 126 K CA 0.847 57.164 56.287 0.049 0.000 1.045 126 K CB 0.267 32.792 32.500 0.042 0.000 0.902 126 K HN 0.477 nan 8.250 nan 0.000 0.478 127 G N 2.806 111.627 108.800 0.035 0.000 2.284 127 G HA2 -0.294 3.668 3.960 0.004 0.000 0.247 127 G HA3 -0.294 3.668 3.960 0.004 0.000 0.247 127 G C -0.032 174.885 174.900 0.028 0.000 1.012 127 G CA -0.110 45.007 45.100 0.028 0.000 0.618 127 G HN 0.536 nan 8.290 nan 0.000 0.521 128 K N 1.693 122.115 120.400 0.037 0.000 2.202 128 K HA 0.476 4.799 4.320 0.004 0.000 0.264 128 K C 1.065 177.689 176.600 0.039 0.000 1.010 128 K CA 0.394 56.703 56.287 0.037 0.000 0.940 128 K CB 0.749 33.278 32.500 0.047 0.000 0.983 128 K HN 0.442 nan 8.250 nan 0.000 0.475 129 T N -1.490 113.084 114.554 0.033 0.000 2.816 129 T HA 0.168 4.520 4.350 0.004 0.000 0.282 129 T C -1.886 172.841 174.700 0.046 0.000 0.993 129 T CA -1.778 60.341 62.100 0.032 0.000 0.994 129 T CB 0.982 69.864 68.868 0.023 0.000 1.025 129 T HN 0.202 nan 8.240 nan 0.000 0.529 130 P HA -0.061 nan 4.420 nan 0.000 0.218 130 P C 1.394 178.734 177.300 0.067 0.000 1.148 130 P CA 0.931 64.070 63.100 0.064 0.000 0.822 130 P CB 0.109 31.846 31.700 0.063 0.000 0.784 131 E N 0.436 120.666 120.200 0.051 0.000 2.028 131 E HA -0.181 4.171 4.350 0.004 0.000 0.191 131 E C 1.895 178.524 176.600 0.048 0.000 0.988 131 E CA 1.417 57.846 56.400 0.047 0.000 0.799 131 E CB -0.765 28.954 29.700 0.033 0.000 0.755 131 E HN 0.244 nan 8.360 nan 0.000 0.447 132 E N 0.256 120.480 120.200 0.040 0.000 2.130 132 E HA -0.209 4.143 4.350 0.004 0.000 0.196 132 E C 2.084 178.717 176.600 0.055 0.000 0.998 132 E CA 1.241 57.661 56.400 0.033 0.000 0.806 132 E CB -0.218 29.496 29.700 0.023 0.000 0.738 132 E HN 0.344 nan 8.360 nan 0.000 0.459 133 I N 1.472 122.097 120.570 0.093 0.000 2.142 133 I HA -0.265 3.907 4.170 0.004 0.000 0.240 133 I C 2.543 178.793 176.117 0.223 0.000 1.078 133 I CA 1.600 63.006 61.300 0.176 0.000 1.343 133 I CB -0.976 37.126 38.000 0.170 0.000 1.046 133 I HN 0.208 nan 8.210 nan 0.000 0.405 134 R N 0.052 120.640 120.500 0.147 0.000 2.236 134 R HA 0.015 4.358 4.340 0.004 0.000 0.208 134 R C 2.042 178.408 176.300 0.111 0.000 1.036 134 R CA 0.935 57.119 56.100 0.140 0.000 1.001 134 R CB -0.920 29.430 30.300 0.083 0.000 0.896 134 R HN 0.146 nan 8.270 nan 0.000 0.464 135 T N 1.686 116.284 114.554 0.073 0.000 2.614 135 T HA -0.152 4.201 4.350 0.004 0.000 0.263 135 T C 1.686 176.393 174.700 0.011 0.000 1.055 135 T CA 2.320 64.441 62.100 0.034 0.000 1.162 135 T CB -0.340 68.536 68.868 0.014 0.000 0.863 135 T HN 0.596 nan 8.240 nan 0.000 0.414 136 T N -1.208 113.326 114.554 -0.034 0.000 3.509 136 T HA 0.176 4.528 4.350 0.004 0.000 0.250 136 T C 0.428 174.908 174.700 -0.367 0.000 1.076 136 T CA 0.205 62.193 62.100 -0.186 0.000 0.966 136 T CB -0.643 68.074 68.868 -0.253 0.000 1.046 136 T HN 0.261 nan 8.240 nan 0.000 0.591 137 F N -0.039 119.933 119.950 0.037 0.000 3.087 137 F HA 0.369 4.898 4.527 0.003 0.000 0.371 137 F C 0.514 176.338 175.800 0.039 0.000 1.144 137 F CA -1.184 56.852 58.000 0.060 0.000 1.030 137 F CB -0.260 38.775 39.000 0.059 0.000 1.366 137 F HN 0.216 nan 8.300 nan 0.000 0.522 138 N N 2.209 121.010 118.700 0.168 0.000 2.641 138 N HA -0.202 4.540 4.740 0.004 0.000 0.267 138 N C -1.170 174.395 175.510 0.092 0.000 1.087 138 N CA 0.477 53.588 53.050 0.101 0.000 0.731 138 N CB -0.926 37.607 38.487 0.076 0.000 0.886 138 N HN 0.313 nan 8.380 nan 0.000 0.547 139 I N 1.179 121.799 120.570 0.082 0.000 2.406 139 I HA 0.212 4.384 4.170 0.004 0.000 0.290 139 I C 0.430 176.554 176.117 0.011 0.000 0.999 139 I CA -1.077 60.243 61.300 0.035 0.000 1.124 139 I CB 1.725 39.738 38.000 0.022 0.000 1.289 139 I HN 0.213 nan 8.210 nan 0.000 0.441 140 K N 3.817 124.209 120.400 -0.013 0.000 2.349 140 K HA 0.163 4.485 4.320 0.004 0.000 0.289 140 K C 0.115 176.687 176.600 -0.047 0.000 1.064 140 K CA -0.525 55.750 56.287 -0.020 0.000 0.947 140 K CB 0.550 33.036 32.500 -0.023 0.000 1.007 140 K HN 0.421 nan 8.250 nan 0.000 0.478 141 N N 4.143 122.830 118.700 -0.021 0.000 2.396 141 N HA -0.117 4.625 4.740 0.004 0.000 0.287 141 N C -0.427 175.048 175.510 -0.059 0.000 1.316 141 N CA 0.031 53.066 53.050 -0.025 0.000 0.972 141 N CB 0.223 38.745 38.487 0.060 0.000 1.341 141 N HN 0.735 nan 8.380 nan 0.000 0.487 142 D N 2.824 123.114 120.400 -0.184 0.000 2.395 142 D HA -0.018 4.624 4.640 0.004 0.000 0.226 142 D C -0.131 176.080 176.300 -0.148 0.000 1.146 142 D CA -0.341 53.564 54.000 -0.159 0.000 0.830 142 D CB -0.894 39.803 40.800 -0.170 0.000 0.958 142 D HN 0.294 nan 8.370 nan 0.000 0.501 143 F N 1.985 121.927 119.950 -0.013 0.000 2.456 143 F HA 0.141 4.669 4.527 0.001 0.000 0.358 143 F C 1.783 177.575 175.800 -0.013 0.000 1.095 143 F CA -0.751 57.240 58.000 -0.015 0.000 1.216 143 F CB 1.001 39.990 39.000 -0.018 0.000 1.125 143 F HN -0.177 nan 8.300 nan 0.000 0.549 144 T N 1.404 116.075 114.554 0.196 0.000 2.903 144 T HA 0.085 4.437 4.350 0.004 0.000 0.314 144 T C -1.856 172.897 174.700 0.088 0.000 1.078 144 T CA -1.433 60.731 62.100 0.107 0.000 1.114 144 T CB 1.165 70.074 68.868 0.069 0.000 0.987 144 T HN 0.320 nan 8.240 nan 0.000 0.548 145 P HA -0.023 nan 4.420 nan 0.000 0.220 145 P C 1.162 178.445 177.300 -0.028 0.000 1.148 145 P CA 0.868 63.972 63.100 0.007 0.000 0.803 145 P CB 0.074 31.776 31.700 0.004 0.000 0.782 146 E N -0.024 120.167 120.200 -0.014 0.000 2.072 146 E HA -0.164 4.189 4.350 0.004 0.000 0.191 146 E C 1.942 178.507 176.600 -0.059 0.000 0.985 146 E CA 1.153 57.535 56.400 -0.031 0.000 0.801 146 E CB -0.699 28.996 29.700 -0.008 0.000 0.750 146 E HN 0.409 nan 8.360 nan 0.000 0.452 147 E N 0.471 120.650 120.200 -0.035 0.000 2.051 147 E HA -0.220 4.132 4.350 0.004 0.000 0.192 147 E C 2.094 178.521 176.600 -0.288 0.000 0.991 147 E CA 1.120 57.480 56.400 -0.068 0.000 0.799 147 E CB -0.076 29.690 29.700 0.111 0.000 0.748 147 E HN 0.283 nan 8.360 nan 0.000 0.449 148 E N 0.940 120.925 120.200 -0.359 0.000 2.118 148 E HA -0.259 4.094 4.350 0.004 0.000 0.195 148 E C 2.054 178.445 176.600 -0.349 0.000 0.992 148 E CA 1.176 57.251 56.400 -0.543 0.000 0.804 148 E CB 0.100 29.615 29.700 -0.308 0.000 0.741 148 E HN 0.221 nan 8.360 nan 0.000 0.458 149 E N 0.316 120.377 120.200 -0.230 0.000 2.046 149 E HA -0.220 4.132 4.350 0.004 0.000 0.190 149 E C 2.048 178.502 176.600 -0.244 0.000 0.982 149 E CA 0.885 57.157 56.400 -0.213 0.000 0.800 149 E CB -0.017 29.595 29.700 -0.147 0.000 0.756 149 E HN 0.266 nan 8.360 nan 0.000 0.449 150 E N 0.015 120.098 120.200 -0.194 0.000 2.038 150 E HA -0.193 4.159 4.350 0.004 0.000 0.195 150 E C 2.159 178.644 176.600 -0.192 0.000 1.000 150 E CA 1.587 57.888 56.400 -0.164 0.000 0.803 150 E CB 0.107 29.750 29.700 -0.094 0.000 0.750 150 E HN 0.160 nan 8.360 nan 0.000 0.448 151 V N 0.933 120.716 119.914 -0.219 0.000 2.332 151 V HA -0.267 3.855 4.120 0.004 0.000 0.248 151 V C 2.549 178.512 176.094 -0.218 0.000 1.055 151 V CA 2.158 64.336 62.300 -0.203 0.000 1.038 151 V CB -0.582 31.063 31.823 -0.297 0.000 0.651 151 V HN 0.251 nan 8.190 nan 0.000 0.450 152 R N -0.205 120.128 120.500 -0.278 0.000 2.075 152 R HA -0.134 4.208 4.340 0.004 0.000 0.232 152 R C 2.545 178.606 176.300 -0.397 0.000 1.126 152 R CA 1.459 57.389 56.100 -0.284 0.000 0.963 152 R CB -0.145 29.991 30.300 -0.275 0.000 0.858 152 R HN 0.390 nan 8.270 nan 0.000 0.435 153 R N 0.169 120.361 120.500 -0.513 0.000 2.081 153 R HA -0.109 4.233 4.340 0.004 0.000 0.235 153 R C 2.205 178.212 176.300 -0.489 0.000 1.131 153 R CA 1.897 57.506 56.100 -0.819 0.000 0.960 153 R CB -0.103 29.710 30.300 -0.813 0.000 0.856 153 R HN 0.349 nan 8.270 nan 0.000 0.436 154 E N 0.053 120.081 120.200 -0.286 0.000 2.051 154 E HA -0.167 4.185 4.350 0.004 0.000 0.192 154 E C 1.664 178.158 176.600 -0.177 0.000 0.991 154 E CA 1.093 57.357 56.400 -0.226 0.000 0.799 154 E CB -0.026 29.669 29.700 -0.008 0.000 0.748 154 E HN 0.275 nan 8.360 nan 0.000 0.449 155 N N 0.470 119.108 118.700 -0.104 0.000 2.223 155 N HA -0.159 4.583 4.740 0.004 0.000 0.185 155 N C 1.445 176.921 175.510 -0.057 0.000 1.016 155 N CA 1.159 54.185 53.050 -0.039 0.000 0.863 155 N CB -0.004 38.452 38.487 -0.052 0.000 0.983 155 N HN 0.203 nan 8.380 nan 0.000 0.429 156 Q N -2.262 117.456 119.800 -0.137 0.000 2.378 156 Q HA 0.128 4.470 4.340 0.004 0.000 0.229 156 Q C 0.942 177.012 176.000 0.116 0.000 0.882 156 Q CA 0.097 55.865 55.803 -0.058 0.000 0.936 156 Q CB 0.395 29.053 28.738 -0.134 0.000 1.092 156 Q HN 0.338 nan 8.270 nan 0.000 0.535 157 W N -1.341 119.886 121.300 -0.121 0.000 2.808 157 W HA 0.456 5.117 4.660 0.002 0.000 0.266 157 W C 1.440 177.847 176.519 -0.187 0.000 1.247 157 W CA 0.524 57.789 57.345 -0.133 0.000 1.440 157 W CB 0.029 29.407 29.460 -0.136 0.000 1.040 157 W HN 0.129 nan 8.180 nan 0.000 0.606 158 A N -1.045 121.719 122.820 -0.093 0.000 2.008 158 A HA 0.337 4.659 4.320 0.004 0.000 0.201 158 A C 0.018 177.433 177.584 -0.281 0.000 1.794 158 A CA 0.225 52.029 52.037 -0.389 0.000 0.952 158 A CB -0.506 17.904 19.000 -0.984 0.000 1.147 158 A HN -0.068 nan 8.150 nan 0.000 0.589 159 F N 0.816 120.795 119.950 0.048 0.000 2.388 159 F HA 0.615 5.145 4.527 0.004 0.000 0.358 159 F C 0.403 176.216 175.800 0.022 0.000 1.122 159 F CA -0.415 57.602 58.000 0.028 0.000 1.056 159 F CB 1.343 40.352 39.000 0.015 0.000 1.155 159 F HN 0.421 nan 8.300 nan 0.000 0.461 160 E N 0.000 120.323 120.200 0.205 0.000 2.725 160 E HA 0.000 4.352 4.350 0.004 0.000 0.291 160 E CA 0.000 56.473 56.400 0.121 0.000 0.976 160 E CB 0.000 29.765 29.700 0.108 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440