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 3ogm_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVE DDCVDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHVE AAAXXXXXXX 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 0.000 176.612 176.600 0.020 0.000 0.988 5 K CA 0.000 56.296 56.287 0.015 0.000 0.838 5 K CB 0.000 32.509 32.500 0.014 0.000 1.064 6 I N 1.156 121.744 120.570 0.030 0.000 2.846 6 I HA 0.544 4.716 4.170 0.003 0.000 0.307 6 I C -0.521 175.630 176.117 0.056 0.000 1.053 6 I CA -1.575 59.746 61.300 0.036 0.000 1.050 6 I CB 2.264 40.282 38.000 0.029 0.000 1.239 6 I HN 0.169 nan 8.210 nan 0.000 0.439 7 V N 5.044 124.993 119.914 0.058 0.000 2.378 7 V HA 0.405 4.526 4.120 0.003 0.000 0.288 7 V C -0.312 175.838 176.094 0.093 0.000 1.016 7 V CA -0.489 61.860 62.300 0.082 0.000 0.840 7 V CB 1.331 33.193 31.823 0.065 0.000 0.994 7 V HN 0.393 nan 8.190 nan 0.000 0.431 8 L N 5.027 126.330 121.223 0.134 0.000 2.280 8 L HA 0.573 4.914 4.340 0.003 0.000 0.287 8 L C 0.131 177.104 176.870 0.171 0.000 1.023 8 L CA -0.577 54.333 54.840 0.116 0.000 0.819 8 L CB 0.954 43.053 42.059 0.066 0.000 1.212 8 L HN 0.465 nan 8.230 nan 0.000 0.420 9 K N 2.566 123.044 120.400 0.130 0.000 2.231 9 K HA 0.240 4.562 4.320 0.003 0.000 0.275 9 K C 0.388 177.067 176.600 0.132 0.000 1.105 9 K CA -0.211 56.161 56.287 0.142 0.000 0.931 9 K CB 1.280 33.839 32.500 0.098 0.000 1.296 9 K HN 0.663 nan 8.250 nan 0.000 0.446 10 S N 1.204 117.008 115.700 0.173 0.000 2.622 10 S HA -0.118 4.353 4.470 0.003 0.000 0.251 10 S C 1.628 176.284 174.600 0.094 0.000 1.402 10 S CA 0.391 58.665 58.200 0.124 0.000 0.972 10 S CB 0.736 64.049 63.200 0.188 0.000 0.913 10 S HN 0.629 nan 8.310 nan 0.000 0.573 11 S N 0.323 116.061 115.700 0.064 0.000 2.447 11 S HA -0.085 4.387 4.470 0.003 0.000 0.233 11 S C 0.328 174.953 174.600 0.042 0.000 1.006 11 S CA 1.396 59.618 58.200 0.038 0.000 0.957 11 S CB -0.734 62.469 63.200 0.005 0.000 0.773 11 S HN 0.797 nan 8.310 nan 0.000 0.507 12 D N -0.139 120.298 120.400 0.061 0.000 2.980 12 D HA 0.420 5.062 4.640 0.003 0.000 0.333 12 D C 0.487 176.825 176.300 0.064 0.000 1.356 12 D CA -0.080 53.953 54.000 0.054 0.000 0.847 12 D CB -0.305 40.526 40.800 0.051 0.000 1.122 12 D HN 0.248 nan 8.370 nan 0.000 0.475 13 G N 0.962 109.802 108.800 0.068 0.000 2.269 13 G HA2 -0.209 3.753 3.960 0.003 0.000 0.237 13 G HA3 -0.209 3.753 3.960 0.003 0.000 0.237 13 G C -0.318 174.627 174.900 0.076 0.000 0.761 13 G CA -0.147 44.992 45.100 0.066 0.000 1.141 13 G HN 0.363 nan 8.290 nan 0.000 0.319 14 E N 1.153 121.423 120.200 0.117 0.000 2.738 14 E HA 0.185 4.537 4.350 0.003 0.000 0.347 14 E C 0.035 176.737 176.600 0.170 0.000 1.077 14 E CA -0.437 56.034 56.400 0.119 0.000 0.755 14 E CB 0.831 30.656 29.700 0.209 0.000 1.576 14 E HN 0.401 nan 8.360 nan 0.000 0.379 15 S N 1.196 116.934 115.700 0.063 0.000 2.563 15 S HA 0.223 4.695 4.470 0.003 0.000 0.284 15 S C -0.253 174.350 174.600 0.004 0.000 1.331 15 S CA 0.424 58.677 58.200 0.088 0.000 1.047 15 S CB 0.174 63.392 63.200 0.030 0.000 0.859 15 S HN 0.239 nan 8.310 nan 0.000 0.514 16 F N 1.253 121.220 119.950 0.029 0.000 2.539 16 F HA 0.285 4.814 4.527 0.003 0.000 0.328 16 F C 0.063 175.878 175.800 0.025 0.000 1.148 16 F CA -0.840 57.179 58.000 0.031 0.000 0.940 16 F CB 1.543 40.566 39.000 0.039 0.000 1.194 16 F HN 0.472 nan 8.300 nan 0.000 0.438 17 E N 3.886 124.158 120.200 0.121 0.000 2.217 17 E HA 0.495 4.847 4.350 0.003 0.000 0.279 17 E C -1.182 175.486 176.600 0.114 0.000 1.068 17 E CA -0.253 56.200 56.400 0.087 0.000 0.882 17 E CB 0.637 30.357 29.700 0.032 0.000 1.039 17 E HN 0.429 nan 8.360 nan 0.000 0.418 18 V N 1.109 121.081 119.914 0.096 0.000 3.007 18 V HA 0.600 4.722 4.120 0.003 0.000 0.311 18 V C -0.293 175.828 176.094 0.044 0.000 1.120 18 V CA -1.114 61.233 62.300 0.078 0.000 0.980 18 V CB 1.862 33.736 31.823 0.085 0.000 1.033 18 V HN 0.605 nan 8.190 nan 0.000 0.429 19 E N 0.930 121.146 120.200 0.027 0.000 2.421 19 E HA 0.273 4.625 4.350 0.003 0.000 0.253 19 E C 0.893 177.498 176.600 0.008 0.000 1.277 19 E CA 0.271 56.679 56.400 0.012 0.000 0.968 19 E CB 0.687 30.387 29.700 0.000 0.000 1.040 19 E HN 0.949 nan 8.360 nan 0.000 0.512 20 E N 0.716 120.916 120.200 0.000 0.000 2.001 20 E HA -0.151 4.201 4.350 0.003 0.000 0.195 20 E C 1.517 178.113 176.600 -0.007 0.000 1.002 20 E CA 1.744 58.142 56.400 -0.003 0.000 0.819 20 E CB -0.413 29.282 29.700 -0.007 0.000 0.769 20 E HN 0.487 nan 8.360 nan 0.000 0.454 21 A N 0.024 122.837 122.820 -0.012 0.000 2.239 21 A HA 0.062 4.383 4.320 0.003 0.000 0.209 21 A C 2.141 179.714 177.584 -0.018 0.000 1.171 21 A CA 0.775 52.802 52.037 -0.017 0.000 0.768 21 A CB -0.181 18.806 19.000 -0.021 0.000 0.790 21 A HN 0.229 nan 8.150 nan 0.000 0.478 22 V N -0.904 119.003 119.914 -0.013 0.000 2.500 22 V HA -0.057 4.065 4.120 0.003 0.000 0.243 22 V C 2.717 178.810 176.094 -0.002 0.000 1.039 22 V CA 1.685 63.978 62.300 -0.011 0.000 1.053 22 V CB -0.244 31.575 31.823 -0.006 0.000 0.695 22 V HN 0.546 nan 8.190 nan 0.000 0.463 23 A N -1.034 121.788 122.820 0.003 0.000 2.238 23 A HA 0.142 4.464 4.320 0.003 0.000 0.208 23 A C 1.908 179.492 177.584 -0.000 0.000 1.177 23 A CA 0.617 52.658 52.037 0.006 0.000 0.804 23 A CB -0.279 18.729 19.000 0.012 0.000 0.823 23 A HN 0.511 nan 8.150 nan 0.000 0.482 24 L N -0.863 120.357 121.223 -0.005 0.000 2.529 24 L HA 0.045 4.387 4.340 0.003 0.000 0.223 24 L C 1.800 178.667 176.870 -0.004 0.000 1.113 24 L CA 0.097 54.931 54.840 -0.009 0.000 0.861 24 L CB -0.077 41.972 42.059 -0.017 0.000 1.012 24 L HN 0.249 nan 8.230 nan 0.000 0.461 25 E N -0.026 120.173 120.200 -0.002 0.000 2.265 25 E HA -0.126 4.226 4.350 0.003 0.000 0.196 25 E C 1.082 177.693 176.600 0.017 0.000 0.996 25 E CA 0.489 56.892 56.400 0.004 0.000 0.832 25 E CB 0.034 29.734 29.700 -0.001 0.000 0.756 25 E HN 0.153 nan 8.360 nan 0.000 0.491 26 S N 1.065 116.774 115.700 0.015 0.000 2.409 26 S HA 0.086 4.558 4.470 0.003 0.000 0.308 26 S C 0.721 175.333 174.600 0.019 0.000 1.080 26 S CA -0.397 57.810 58.200 0.013 0.000 1.081 26 S CB 0.560 63.758 63.200 -0.002 0.000 1.009 26 S HN 0.026 nan 8.310 nan 0.000 0.502 27 Q N 2.967 122.792 119.800 0.041 0.000 2.591 27 Q HA -0.047 4.295 4.340 0.003 0.000 0.219 27 Q C 0.861 176.932 176.000 0.119 0.000 0.981 27 Q CA 0.764 56.631 55.803 0.106 0.000 0.945 27 Q CB -0.033 28.788 28.738 0.138 0.000 0.985 27 Q HN 0.711 nan 8.270 nan 0.000 0.542 28 T N -0.234 114.333 114.554 0.021 0.000 3.044 28 T HA 0.112 4.464 4.350 0.003 0.000 0.255 28 T C 1.679 176.369 174.700 -0.015 0.000 1.073 28 T CA 0.297 62.379 62.100 -0.031 0.000 1.125 28 T CB 0.279 69.062 68.868 -0.141 0.000 0.908 28 T HN 0.259 nan 8.240 nan 0.000 0.480 29 I N 0.875 121.439 120.570 -0.011 0.000 3.228 29 I HA 0.195 4.366 4.170 0.003 0.000 0.279 29 I C 2.798 178.916 176.117 0.002 0.000 1.221 29 I CA 0.283 61.578 61.300 -0.008 0.000 1.458 29 I CB -0.471 37.521 38.000 -0.012 0.000 1.105 29 I HN 0.114 nan 8.210 nan 0.000 0.445 30 A N 0.941 123.765 122.820 0.007 0.000 1.873 30 A HA -0.189 4.133 4.320 0.003 0.000 0.215 30 A C 2.028 179.568 177.584 -0.073 0.000 1.186 30 A CA 1.347 53.361 52.037 -0.037 0.000 0.616 30 A CB -0.945 18.025 19.000 -0.049 0.000 0.823 30 A HN 0.415 nan 8.150 nan 0.000 0.442 31 H N -1.945 117.109 119.070 -0.026 0.000 2.562 31 H HA 0.165 4.723 4.556 0.003 0.000 0.272 31 H C 1.056 176.370 175.328 -0.023 0.000 1.019 31 H CA 0.963 56.997 56.048 -0.023 0.000 1.160 31 H CB 0.084 29.830 29.762 -0.027 0.000 1.334 31 H HN 0.514 nan 8.280 nan 0.000 0.611 32 M N 0.542 120.173 119.600 0.051 0.000 2.416 32 M HA 0.024 4.506 4.480 0.003 0.000 0.337 32 M C 0.948 177.253 176.300 0.007 0.000 1.074 32 M CA 0.055 55.371 55.300 0.027 0.000 0.968 32 M CB 0.538 33.147 32.600 0.015 0.000 1.472 32 M HN 0.052 nan 8.290 nan 0.000 0.539 33 V N -3.104 116.805 119.914 -0.009 0.000 3.621 33 V HA 0.226 4.348 4.120 0.003 0.000 0.285 33 V C 1.508 177.591 176.094 -0.017 0.000 1.346 33 V CA 0.189 62.480 62.300 -0.014 0.000 1.104 33 V CB -0.407 31.401 31.823 -0.023 0.000 0.913 33 V HN 0.214 nan 8.190 nan 0.000 0.432 34 E N 2.539 122.729 120.200 -0.018 0.000 2.011 34 E HA -0.076 4.275 4.350 0.003 0.000 0.191 34 E C 1.191 177.792 176.600 0.001 0.000 0.979 34 E CA 1.577 57.969 56.400 -0.013 0.000 0.822 34 E CB -0.742 28.953 29.700 -0.009 0.000 0.782 34 E HN 0.880 nan 8.360 nan 0.000 0.459 35 D N 3.139 123.545 120.400 0.011 0.000 2.977 35 D HA -0.037 4.604 4.640 0.003 0.000 0.241 35 D C -0.805 175.501 176.300 0.010 0.000 1.206 35 D CA -0.122 53.885 54.000 0.012 0.000 0.902 35 D CB -1.058 39.753 40.800 0.018 0.000 1.131 35 D HN 0.029 nan 8.370 nan 0.000 0.447 36 D N -0.273 120.130 120.400 0.006 0.000 2.950 36 D HA -0.158 4.484 4.640 0.003 0.000 0.265 36 D C 0.380 176.685 176.300 0.009 0.000 1.405 36 D CA -0.330 53.674 54.000 0.006 0.000 0.998 36 D CB -0.211 40.590 40.800 0.002 0.000 1.154 36 D HN 0.170 nan 8.370 nan 0.000 0.586 37 C N 2.390 121.697 119.300 0.012 0.000 2.578 37 C HA 0.016 4.478 4.460 0.003 0.000 0.285 37 C C 2.091 177.090 174.990 0.016 0.000 1.297 37 C CA -0.412 58.615 59.018 0.014 0.000 1.690 37 C CB -1.121 26.629 27.740 0.017 0.000 1.773 37 C HN 0.661 nan 8.230 nan 0.000 0.594 38 V N 1.055 120.977 119.914 0.014 0.000 3.186 38 V HA -0.156 3.966 4.120 0.003 0.000 0.270 38 V C 1.764 177.868 176.094 0.017 0.000 1.149 38 V CA 1.672 63.981 62.300 0.016 0.000 1.160 38 V CB -0.732 31.098 31.823 0.012 0.000 0.758 38 V HN 0.512 nan 8.190 nan 0.000 0.516 39 D N 1.458 121.866 120.400 0.015 0.000 2.108 39 D HA -0.156 4.486 4.640 0.003 0.000 0.190 39 D C 1.601 177.912 176.300 0.017 0.000 0.995 39 D CA 1.647 55.655 54.000 0.014 0.000 0.834 39 D CB -0.377 40.430 40.800 0.012 0.000 0.967 39 D HN 0.415 nan 8.370 nan 0.000 0.446 40 N N 0.197 118.909 118.700 0.020 0.000 2.362 40 N HA 0.292 5.034 4.740 0.003 0.000 0.204 40 N C 0.289 175.817 175.510 0.030 0.000 1.166 40 N CA 0.687 53.751 53.050 0.023 0.000 0.831 40 N CB 0.511 39.012 38.487 0.023 0.000 1.008 40 N HN 0.243 nan 8.380 nan 0.000 0.472 41 G N 0.095 108.913 108.800 0.031 0.000 2.750 41 G HA2 -0.228 3.733 3.960 0.003 0.000 0.686 41 G HA3 -0.228 3.733 3.960 0.003 0.000 0.686 41 G C -0.316 174.609 174.900 0.041 0.000 1.395 41 G CA -0.289 44.834 45.100 0.039 0.000 0.918 41 G HN 0.327 nan 8.290 nan 0.000 0.594 42 V N 4.168 124.106 119.914 0.041 0.000 2.425 42 V HA 0.516 4.637 4.120 0.003 0.000 0.276 42 V C -1.557 174.568 176.094 0.051 0.000 1.017 42 V CA -0.935 61.387 62.300 0.037 0.000 1.062 42 V CB 0.672 32.511 31.823 0.026 0.000 0.997 42 V HN 0.684 nan 8.190 nan 0.000 0.476 43 P HA 0.442 nan 4.420 nan 0.000 0.287 43 P C -1.182 176.173 177.300 0.092 0.000 1.281 43 P CA -0.310 62.831 63.100 0.069 0.000 0.781 43 P CB 0.829 32.565 31.700 0.060 0.000 0.903 44 L N 2.798 124.093 121.223 0.120 0.000 2.481 44 L HA 0.494 4.836 4.340 0.003 0.000 0.255 44 L C -2.442 174.530 176.870 0.170 0.000 1.192 44 L CA -1.683 53.284 54.840 0.213 0.000 0.924 44 L CB 1.354 43.569 42.059 0.260 0.000 1.179 44 L HN 0.064 nan 8.230 nan 0.000 0.491 45 P HA 0.116 nan 4.420 nan 0.000 0.253 45 P C 0.113 177.385 177.300 -0.046 0.000 1.281 45 P CA 0.724 63.847 63.100 0.038 0.000 0.792 45 P CB 0.100 31.822 31.700 0.038 0.000 1.193 46 N N -1.135 117.475 118.700 -0.150 0.000 2.200 46 N HA 0.128 4.870 4.740 0.003 0.000 0.224 46 N C -0.883 174.406 175.510 -0.368 0.000 1.179 46 N CA -0.135 52.675 53.050 -0.400 0.000 0.877 46 N CB 0.867 38.837 38.487 -0.862 0.000 1.072 46 N HN -0.115 nan 8.380 nan 0.000 0.519 47 V N 0.714 120.544 119.914 -0.140 0.000 2.407 47 V HA 0.238 4.360 4.120 0.003 0.000 0.291 47 V C 0.620 176.700 176.094 -0.023 0.000 1.018 47 V CA -0.831 61.436 62.300 -0.055 0.000 0.842 47 V CB 1.329 33.173 31.823 0.036 0.000 0.996 47 V HN -0.002 nan 8.190 nan 0.000 0.426 48 T N 2.589 117.130 114.554 -0.021 0.000 2.906 48 T HA -0.007 4.345 4.350 0.003 0.000 0.320 48 T C 1.462 176.175 174.700 0.022 0.000 1.088 48 T CA 1.055 63.158 62.100 0.005 0.000 1.120 48 T CB 1.014 69.884 68.868 0.004 0.000 1.000 48 T HN 0.886 nan 8.240 nan 0.000 0.550 49 S N 1.904 117.642 115.700 0.063 0.000 2.406 49 S HA -0.049 4.423 4.470 0.003 0.000 0.228 49 S C 1.981 176.652 174.600 0.118 0.000 1.020 49 S CA 1.291 59.564 58.200 0.122 0.000 0.965 49 S CB -0.258 63.069 63.200 0.212 0.000 0.798 49 S HN 0.733 nan 8.310 nan 0.000 0.488 50 K N 0.466 120.919 120.400 0.088 0.000 2.097 50 K HA -0.069 4.253 4.320 0.003 0.000 0.206 50 K C 1.789 178.425 176.600 0.059 0.000 1.049 50 K CA 1.220 57.555 56.287 0.081 0.000 0.933 50 K CB -0.134 32.397 32.500 0.051 0.000 0.717 50 K HN 0.326 nan 8.250 nan 0.000 0.442 51 I N 1.437 122.025 120.570 0.030 0.000 2.206 51 I HA -0.212 3.960 4.170 0.003 0.000 0.239 51 I C 2.398 178.520 176.117 0.009 0.000 1.078 51 I CA 0.562 61.876 61.300 0.022 0.000 1.367 51 I CB -1.175 36.831 38.000 0.011 0.000 1.078 51 I HN 0.246 nan 8.210 nan 0.000 0.413 52 L N 1.938 123.130 121.223 -0.053 0.000 2.137 52 L HA -0.202 4.140 4.340 0.003 0.000 0.213 52 L C 2.473 179.208 176.870 -0.225 0.000 1.085 52 L CA 2.206 56.947 54.840 -0.166 0.000 0.760 52 L CB -1.064 40.815 42.059 -0.299 0.000 0.893 52 L HN 0.207 nan 8.230 nan 0.000 0.434 53 A N -0.600 122.142 122.820 -0.129 0.000 1.858 53 A HA -0.238 4.083 4.320 0.003 0.000 0.216 53 A C 2.410 180.071 177.584 0.128 0.000 1.190 53 A CA 1.976 54.041 52.037 0.048 0.000 0.617 53 A CB -0.584 18.540 19.000 0.206 0.000 0.827 53 A HN 0.510 nan 8.150 nan 0.000 0.443 54 K N -0.465 120.029 120.400 0.155 0.000 2.211 54 K HA -0.031 4.291 4.320 0.003 0.000 0.203 54 K C 1.828 178.632 176.600 0.340 0.000 1.050 54 K CA 1.112 57.570 56.287 0.285 0.000 0.945 54 K CB -0.213 32.430 32.500 0.239 0.000 0.732 54 K HN 0.339 nan 8.250 nan 0.000 0.451 55 V N 1.571 121.604 119.914 0.198 0.000 2.307 55 V HA -0.230 3.892 4.120 0.003 0.000 0.245 55 V C 2.068 178.267 176.094 0.174 0.000 1.045 55 V CA 1.570 63.985 62.300 0.192 0.000 1.024 55 V CB -0.318 31.565 31.823 0.100 0.000 0.651 55 V HN 0.271 nan 8.190 nan 0.000 0.449 56 I N 0.143 120.769 120.570 0.094 0.000 2.361 56 I HA -0.241 3.931 4.170 0.003 0.000 0.251 56 I C 2.536 178.710 176.117 0.094 0.000 1.133 56 I CA 1.783 63.127 61.300 0.073 0.000 1.413 56 I CB -0.465 37.564 38.000 0.048 0.000 1.073 56 I HN 0.434 nan 8.210 nan 0.000 0.424 57 E N 0.841 121.127 120.200 0.143 0.000 2.153 57 E HA -0.273 4.079 4.350 0.003 0.000 0.194 57 E C 2.220 178.878 176.600 0.097 0.000 0.988 57 E CA 1.222 57.710 56.400 0.146 0.000 0.811 57 E CB -0.105 29.751 29.700 0.259 0.000 0.746 57 E HN 0.531 nan 8.360 nan 0.000 0.466 58 Y N 0.787 121.042 120.300 -0.075 0.000 2.109 58 Y HA -0.227 4.325 4.550 0.004 0.000 0.285 58 Y C 2.372 178.288 175.900 0.026 0.000 1.131 58 Y CA 1.657 59.679 58.100 -0.130 0.000 1.121 58 Y CB -0.779 37.584 38.460 -0.163 0.000 0.987 58 Y HN 0.150 nan 8.280 nan 0.000 0.495 59 C N 0.752 120.006 119.300 -0.076 0.000 2.413 59 C HA -0.189 4.273 4.460 0.003 0.000 0.276 59 C C 2.640 177.550 174.990 -0.133 0.000 1.236 59 C CA 1.540 60.471 59.018 -0.146 0.000 1.735 59 C CB -1.170 26.559 27.740 -0.018 0.000 2.031 59 C HN 0.581 nan 8.230 nan 0.000 0.474 60 K N 1.230 121.577 120.400 -0.088 0.000 2.032 60 K HA -0.256 4.065 4.320 0.003 0.000 0.218 60 K C 2.221 178.706 176.600 -0.192 0.000 1.054 60 K CA 2.109 58.331 56.287 -0.107 0.000 0.941 60 K CB -0.318 32.134 32.500 -0.079 0.000 0.720 60 K HN 0.286 nan 8.250 nan 0.000 0.449 61 R N -0.542 119.786 120.500 -0.287 0.000 2.092 61 R HA -0.075 4.266 4.340 0.003 0.000 0.231 61 R C 1.936 177.994 176.300 -0.404 0.000 1.119 61 R CA 1.948 57.769 56.100 -0.465 0.000 0.970 61 R CB -0.686 29.101 30.300 -0.855 0.000 0.864 61 R HN 0.500 nan 8.270 nan 0.000 0.440 62 H N -1.212 117.618 119.070 -0.400 0.000 2.403 62 H HA 0.058 4.616 4.556 0.003 0.000 0.298 62 H C 1.796 176.995 175.328 -0.215 0.000 1.059 62 H CA 1.587 57.440 56.048 -0.324 0.000 1.363 62 H CB 0.127 29.625 29.762 -0.440 0.000 1.410 62 H HN -0.053 nan 8.280 nan 0.000 0.528 63 V N 0.928 120.790 119.914 -0.086 0.000 2.380 63 V HA -0.247 3.875 4.120 0.003 0.000 0.251 63 V C 0.955 176.995 176.094 -0.091 0.000 1.063 63 V CA 1.820 64.075 62.300 -0.074 0.000 1.055 63 V CB -0.361 31.419 31.823 -0.071 0.000 0.657 63 V HN 0.520 nan 8.190 nan 0.000 0.455 64 E N 0.027 120.147 120.200 -0.133 0.000 2.528 64 E HA 0.241 4.593 4.350 0.003 0.000 0.237 64 E C 1.201 177.719 176.600 -0.137 0.000 1.408 64 E CA 0.357 56.676 56.400 -0.135 0.000 1.571 64 E CB -0.068 29.532 29.700 -0.167 0.000 1.395 64 E HN 0.570 nan 8.360 nan 0.000 0.438 65 A N 0.460 123.215 122.820 -0.108 0.000 2.348 65 A HA 0.364 4.686 4.320 0.003 0.000 0.224 65 A C 2.018 179.567 177.584 -0.059 0.000 1.227 65 A CA 0.490 52.474 52.037 -0.089 0.000 0.885 65 A CB 0.200 19.158 19.000 -0.069 0.000 0.933 65 A HN 0.398 nan 8.150 nan 0.000 0.506 66 A N 0.922 123.709 122.820 -0.056 0.000 1.851 66 A HA 0.269 4.591 4.320 0.003 0.000 0.216 66 A C 1.811 179.370 177.584 -0.042 0.000 1.195 66 A CA 1.445 53.456 52.037 -0.043 0.000 0.622 66 A CB -1.135 17.840 19.000 -0.042 0.000 0.831 66 A HN 1.117 nan 8.150 nan 0.000 0.444 81 D N 0.911 121.318 120.400 0.012 0.000 2.103 81 D HA -0.048 4.594 4.640 0.003 0.000 0.199 81 D C 1.097 177.416 176.300 0.032 0.000 0.978 81 D CA 1.002 55.016 54.000 0.022 0.000 0.829 81 D CB 0.224 41.034 40.800 0.016 0.000 0.981 81 D HN 0.099 nan 8.370 nan 0.000 0.464 82 D N -0.153 120.260 120.400 0.023 0.000 2.340 82 D HA 0.013 4.655 4.640 0.003 0.000 0.220 82 D C 1.966 178.304 176.300 0.063 0.000 1.039 82 D CA -0.066 53.957 54.000 0.039 0.000 0.866 82 D CB 0.676 41.486 40.800 0.017 0.000 0.913 82 D HN 0.275 nan 8.370 nan 0.000 0.523 83 L N 0.526 121.773 121.223 0.041 0.000 2.102 83 L HA -0.054 4.288 4.340 0.003 0.000 0.202 83 L C 2.180 179.143 176.870 0.155 0.000 1.076 83 L CA 0.842 55.717 54.840 0.058 0.000 0.761 83 L CB 0.063 42.099 42.059 -0.038 0.000 0.921 83 L HN -0.155 nan 8.230 nan 0.000 0.444 84 K N -0.151 120.321 120.400 0.120 0.000 2.360 84 K HA -0.152 4.170 4.320 0.003 0.000 0.201 84 K C 1.910 178.583 176.600 0.123 0.000 1.046 84 K CA 1.038 57.400 56.287 0.126 0.000 0.940 84 K CB -0.087 32.467 32.500 0.091 0.000 0.748 84 K HN 0.327 nan 8.250 nan 0.000 0.465 85 A N 1.683 124.581 122.820 0.129 0.000 1.843 85 A HA -0.149 4.173 4.320 0.003 0.000 0.213 85 A C 1.894 179.582 177.584 0.173 0.000 1.202 85 A CA 0.817 52.930 52.037 0.126 0.000 0.607 85 A CB -0.968 18.101 19.000 0.114 0.000 0.847 85 A HN 0.628 nan 8.150 nan 0.000 0.445 86 W N 1.314 122.643 121.300 0.049 0.000 2.342 86 W HA -0.197 4.465 4.660 0.004 0.000 0.297 86 W C 0.994 177.606 176.519 0.155 0.000 1.213 86 W CA 2.181 59.570 57.345 0.074 0.000 1.251 86 W CB -0.486 28.985 29.460 0.018 0.000 1.136 86 W HN 0.378 nan 8.180 nan 0.000 0.526 87 D N 0.839 121.348 120.400 0.182 0.000 2.084 87 D HA -0.152 4.490 4.640 0.003 0.000 0.194 87 D C 2.532 178.861 176.300 0.048 0.000 0.990 87 D CA 2.596 56.690 54.000 0.156 0.000 0.826 87 D CB -0.882 40.108 40.800 0.316 0.000 0.971 87 D HN 0.153 nan 8.370 nan 0.000 0.453 88 A N 0.665 123.515 122.820 0.049 0.000 1.948 88 A HA -0.231 4.091 4.320 0.003 0.000 0.220 88 A C 1.981 179.536 177.584 -0.049 0.000 1.177 88 A CA 2.070 54.111 52.037 0.008 0.000 0.636 88 A CB -0.517 18.497 19.000 0.024 0.000 0.815 88 A HN 0.132 nan 8.150 nan 0.000 0.449 89 D N -1.659 118.695 120.400 -0.076 0.000 2.194 89 D HA -0.082 4.560 4.640 0.003 0.000 0.204 89 D C 1.568 177.739 176.300 -0.215 0.000 0.964 89 D CA 0.744 54.670 54.000 -0.123 0.000 0.846 89 D CB -0.270 40.480 40.800 -0.084 0.000 0.962 89 D HN 0.356 nan 8.370 nan 0.000 0.490 90 F N 0.715 120.347 119.950 -0.530 0.000 2.269 90 F HA -0.088 4.442 4.527 0.004 0.000 0.301 90 F C 1.953 177.570 175.800 -0.305 0.000 1.082 90 F CA 1.002 58.649 58.000 -0.589 0.000 1.360 90 F CB -0.130 38.414 39.000 -0.759 0.000 1.041 90 F HN -0.091 nan 8.300 nan 0.000 0.512 91 M N 0.092 119.500 119.600 -0.321 0.000 2.506 91 M HA -0.015 4.467 4.480 0.003 0.000 0.260 91 M C 0.685 176.814 176.300 -0.285 0.000 1.104 91 M CA 0.647 55.744 55.300 -0.339 0.000 1.112 91 M CB -0.759 31.738 32.600 -0.171 0.000 1.401 91 M HN -0.053 nan 8.290 nan 0.000 0.473 92 K N 2.786 123.049 120.400 -0.229 0.000 2.024 92 K HA 0.063 4.385 4.320 0.003 0.000 0.210 92 K C 0.067 176.544 176.600 -0.206 0.000 1.181 92 K CA 0.301 56.480 56.287 -0.181 0.000 1.234 92 K CB -1.090 31.330 32.500 -0.133 0.000 1.179 92 K HN 0.433 nan 8.250 nan 0.000 0.230 93 I N -2.732 117.698 120.570 -0.233 0.000 3.322 93 I HA 0.378 4.550 4.170 0.003 0.000 0.313 93 I C -0.126 175.862 176.117 -0.216 0.000 1.129 93 I CA -1.443 59.721 61.300 -0.228 0.000 0.963 93 I CB 1.505 39.336 38.000 -0.282 0.000 1.273 93 I HN 0.036 nan 8.210 nan 0.000 0.473 94 D N 1.248 121.524 120.400 -0.206 0.000 2.383 94 D HA 0.105 4.747 4.640 0.003 0.000 0.248 94 D C 0.363 176.475 176.300 -0.313 0.000 1.170 94 D CA -0.258 53.610 54.000 -0.221 0.000 0.977 94 D CB 1.349 42.045 40.800 -0.174 0.000 1.120 94 D HN 0.757 nan 8.370 nan 0.000 0.481 95 Q N 0.288 119.858 119.800 -0.382 0.000 2.002 95 Q HA -0.169 4.173 4.340 0.003 0.000 0.204 95 Q C 2.220 177.744 176.000 -0.794 0.000 0.988 95 Q CA 2.097 57.492 55.803 -0.680 0.000 0.843 95 Q CB -0.428 27.931 28.738 -0.632 0.000 0.908 95 Q HN 0.723 nan 8.270 nan 0.000 0.420 96 A N 0.299 122.869 122.820 -0.417 0.000 2.032 96 A HA -0.232 4.090 4.320 0.003 0.000 0.221 96 A C 2.167 179.653 177.584 -0.164 0.000 1.165 96 A CA 2.058 53.975 52.037 -0.198 0.000 0.645 96 A CB -0.783 18.175 19.000 -0.069 0.000 0.807 96 A HN 0.350 nan 8.150 nan 0.000 0.453 97 T N -0.496 113.929 114.554 -0.215 0.000 2.770 97 T HA -0.046 4.305 4.350 0.003 0.000 0.258 97 T C 1.813 176.411 174.700 -0.170 0.000 1.039 97 T CA 1.185 63.191 62.100 -0.157 0.000 1.143 97 T CB -0.345 68.424 68.868 -0.164 0.000 0.866 97 T HN 0.331 nan 8.240 nan 0.000 0.428 98 L N 1.126 122.182 121.223 -0.278 0.000 2.051 98 L HA -0.124 4.218 4.340 0.003 0.000 0.214 98 L C 1.829 178.686 176.870 -0.022 0.000 1.076 98 L CA 1.922 56.625 54.840 -0.229 0.000 0.758 98 L CB -1.017 40.843 42.059 -0.332 0.000 0.890 98 L HN 0.171 nan 8.230 nan 0.000 0.433 99 F N 0.046 119.981 119.950 -0.025 0.000 2.084 99 F HA -0.095 4.434 4.527 0.003 0.000 0.296 99 F C 2.573 178.362 175.800 -0.019 0.000 1.111 99 F CA 1.017 59.012 58.000 -0.008 0.000 1.224 99 F CB -1.296 37.711 39.000 0.012 0.000 0.991 99 F HN 0.128 nan 8.300 nan 0.000 0.471 100 E N 0.348 120.638 120.200 0.150 0.000 2.331 100 E HA -0.162 4.190 4.350 0.003 0.000 0.199 100 E C 2.464 179.092 176.600 0.047 0.000 1.008 100 E CA 0.507 56.950 56.400 0.071 0.000 0.843 100 E CB -0.390 29.328 29.700 0.030 0.000 0.761 100 E HN 0.413 nan 8.360 nan 0.000 0.507 101 L N 0.073 121.320 121.223 0.039 0.000 2.068 101 L HA -0.077 4.264 4.340 0.003 0.000 0.204 101 L C 2.432 179.327 176.870 0.043 0.000 1.076 101 L CA 0.631 55.485 54.840 0.025 0.000 0.753 101 L CB -0.259 41.786 42.059 -0.023 0.000 0.910 101 L HN 0.110 nan 8.230 nan 0.000 0.439 102 I N -0.017 120.590 120.570 0.062 0.000 2.127 102 I HA -0.372 3.800 4.170 0.003 0.000 0.241 102 I C 2.494 178.644 176.117 0.055 0.000 1.075 102 I CA 1.497 62.831 61.300 0.058 0.000 1.334 102 I CB -0.345 37.702 38.000 0.079 0.000 1.040 102 I HN 0.241 nan 8.210 nan 0.000 0.405 103 L N 0.540 121.798 121.223 0.058 0.000 2.129 103 L HA -0.258 4.084 4.340 0.003 0.000 0.212 103 L C 2.741 179.661 176.870 0.083 0.000 1.087 103 L CA 1.493 56.363 54.840 0.049 0.000 0.757 103 L CB -0.602 41.473 42.059 0.026 0.000 0.896 103 L HN 0.293 nan 8.230 nan 0.000 0.434 104 A N -0.540 122.330 122.820 0.084 0.000 1.874 104 A HA -0.014 4.308 4.320 0.003 0.000 0.214 104 A C 2.495 180.160 177.584 0.135 0.000 1.189 104 A CA 1.175 53.290 52.037 0.130 0.000 0.615 104 A CB -0.695 18.359 19.000 0.090 0.000 0.830 104 A HN 0.349 nan 8.150 nan 0.000 0.443 105 A N 0.049 122.919 122.820 0.084 0.000 2.024 105 A HA -0.207 4.115 4.320 0.003 0.000 0.220 105 A C 1.877 179.497 177.584 0.060 0.000 1.164 105 A CA 2.120 54.195 52.037 0.063 0.000 0.643 105 A CB -0.615 18.406 19.000 0.034 0.000 0.806 105 A HN 0.576 nan 8.150 nan 0.000 0.451 106 N N -2.275 116.471 118.700 0.075 0.000 2.392 106 N HA -0.042 4.700 4.740 0.003 0.000 0.177 106 N C 1.269 176.841 175.510 0.103 0.000 1.066 106 N CA 0.676 53.766 53.050 0.066 0.000 0.895 106 N CB -0.276 38.243 38.487 0.053 0.000 0.988 106 N HN 0.492 nan 8.380 nan 0.000 0.457 107 Y N 0.649 120.951 120.300 0.002 0.000 2.337 107 Y HA 0.230 4.782 4.550 0.003 0.000 0.293 107 Y C 0.768 176.671 175.900 0.005 0.000 1.123 107 Y CA 0.755 58.855 58.100 0.001 0.000 1.201 107 Y CB 0.044 38.505 38.460 0.002 0.000 1.011 107 Y HN -0.061 nan 8.280 nan 0.000 0.545 108 L N -0.215 120.967 121.223 -0.068 0.000 2.826 108 L HA 0.192 4.534 4.340 0.003 0.000 0.160 108 L C 0.341 177.174 176.870 -0.061 0.000 1.810 108 L CA -0.476 54.289 54.840 -0.126 0.000 2.452 108 L CB -0.164 41.876 42.059 -0.033 0.000 2.919 108 L HN -0.057 nan 8.230 nan 0.000 0.622 109 N N 0.252 118.938 118.700 -0.023 0.000 2.666 109 N HA 0.289 5.031 4.740 0.003 0.000 0.253 109 N C -1.237 174.285 175.510 0.020 0.000 1.621 109 N CA -0.044 53.005 53.050 -0.002 0.000 0.785 109 N CB 0.631 39.113 38.487 -0.008 0.000 1.332 109 N HN 0.369 nan 8.380 nan 0.000 0.514 110 I N 1.417 122.007 120.570 0.033 0.000 2.268 110 I HA 0.127 4.299 4.170 0.003 0.000 0.290 110 I C 1.630 177.778 176.117 0.050 0.000 1.125 110 I CA -0.298 61.034 61.300 0.053 0.000 1.236 110 I CB 1.097 39.148 38.000 0.086 0.000 1.469 110 I HN 0.012 nan 8.210 nan 0.000 0.512 111 K N 4.645 125.069 120.400 0.040 0.000 2.097 111 K HA -0.189 4.133 4.320 0.003 0.000 0.206 111 K C 1.863 178.488 176.600 0.043 0.000 1.049 111 K CA 1.765 58.073 56.287 0.035 0.000 0.933 111 K CB 0.143 32.661 32.500 0.029 0.000 0.717 111 K HN 0.686 nan 8.250 nan 0.000 0.442 112 N N 1.024 119.757 118.700 0.054 0.000 2.309 112 N HA -0.184 4.557 4.740 0.003 0.000 0.182 112 N C 1.763 177.327 175.510 0.090 0.000 1.018 112 N CA 0.833 53.923 53.050 0.067 0.000 0.876 112 N CB -0.302 38.196 38.487 0.019 0.000 0.972 112 N HN 0.196 nan 8.380 nan 0.000 0.434 113 L N -0.265 121.007 121.223 0.081 0.000 2.270 113 L HA 0.207 4.549 4.340 0.003 0.000 0.210 113 L C 1.969 178.799 176.870 -0.066 0.000 1.104 113 L CA 0.666 55.455 54.840 -0.084 0.000 0.804 113 L CB -0.448 41.573 42.059 -0.063 0.000 0.937 113 L HN -0.004 nan 8.230 nan 0.000 0.450 114 L N -0.449 120.770 121.223 -0.005 0.000 2.095 114 L HA -0.083 4.259 4.340 0.003 0.000 0.204 114 L C 1.663 178.538 176.870 0.008 0.000 1.080 114 L CA 1.512 56.353 54.840 0.003 0.000 0.759 114 L CB -0.776 41.292 42.059 0.015 0.000 0.914 114 L HN 0.231 nan 8.230 nan 0.000 0.439 115 D N -1.311 119.100 120.400 0.018 0.000 2.384 115 D HA -0.147 4.494 4.640 0.003 0.000 0.222 115 D C 1.795 178.113 176.300 0.030 0.000 0.976 115 D CA 0.689 54.706 54.000 0.028 0.000 0.915 115 D CB 0.216 41.041 40.800 0.041 0.000 0.896 115 D HN 0.222 nan 8.370 nan 0.000 0.523 116 L N -0.622 120.605 121.223 0.007 0.000 2.519 116 L HA 0.076 4.418 4.340 0.003 0.000 0.194 116 L C 2.163 179.024 176.870 -0.014 0.000 1.072 116 L CA 1.220 56.061 54.840 0.002 0.000 0.845 116 L CB -0.894 41.150 42.059 -0.026 0.000 1.138 116 L HN 0.029 nan 8.230 nan 0.000 0.487 117 T N -2.788 111.744 114.554 -0.037 0.000 2.777 117 T HA -0.185 4.167 4.350 0.003 0.000 0.266 117 T C 1.959 176.677 174.700 0.030 0.000 1.040 117 T CA 1.528 63.615 62.100 -0.021 0.000 1.141 117 T CB -1.509 67.346 68.868 -0.022 0.000 0.868 117 T HN 0.417 nan 8.240 nan 0.000 0.444 118 C N 1.289 120.608 119.300 0.032 0.000 2.453 118 C HA 0.045 4.507 4.460 0.003 0.000 0.277 118 C C 2.889 177.907 174.990 0.047 0.000 1.262 118 C CA 0.763 59.808 59.018 0.045 0.000 1.718 118 C CB -1.251 26.504 27.740 0.026 0.000 2.031 118 C HN 0.551 nan 8.230 nan 0.000 0.480 119 Q N 0.768 120.590 119.800 0.036 0.000 2.364 119 Q HA -0.129 4.213 4.340 0.003 0.000 0.209 119 Q C 1.942 177.967 176.000 0.042 0.000 0.977 119 Q CA 1.803 57.628 55.803 0.038 0.000 0.885 119 Q CB -0.454 28.306 28.738 0.036 0.000 0.941 119 Q HN 0.626 nan 8.270 nan 0.000 0.464 120 T N -1.165 113.412 114.554 0.039 0.000 2.809 120 T HA -0.028 4.323 4.350 0.003 0.000 0.260 120 T C 1.623 176.365 174.700 0.070 0.000 1.039 120 T CA 1.157 63.276 62.100 0.031 0.000 1.141 120 T CB -0.082 68.782 68.868 -0.007 0.000 0.869 120 T HN 0.120 nan 8.240 nan 0.000 0.437 121 V N 2.052 122.041 119.914 0.124 0.000 2.343 121 V HA -0.130 3.992 4.120 0.003 0.000 0.247 121 V C 2.900 179.103 176.094 0.182 0.000 1.051 121 V CA 1.633 64.071 62.300 0.230 0.000 1.036 121 V CB -1.270 30.742 31.823 0.315 0.000 0.654 121 V HN 0.493 nan 8.190 nan 0.000 0.451 122 A N -0.157 122.727 122.820 0.107 0.000 2.019 122 A HA -0.243 4.079 4.320 0.003 0.000 0.219 122 A C 1.930 179.560 177.584 0.076 0.000 1.164 122 A CA 1.977 54.060 52.037 0.075 0.000 0.644 122 A CB -0.530 18.498 19.000 0.046 0.000 0.805 122 A HN 0.533 nan 8.150 nan 0.000 0.449 123 D N -0.830 119.613 120.400 0.072 0.000 2.277 123 D HA -0.009 4.633 4.640 0.003 0.000 0.208 123 D C 1.843 178.182 176.300 0.066 0.000 0.962 123 D CA 0.809 54.843 54.000 0.056 0.000 0.865 123 D CB -0.239 40.584 40.800 0.038 0.000 0.939 123 D HN 0.476 nan 8.370 nan 0.000 0.510 124 M N -0.128 119.531 119.600 0.099 0.000 2.296 124 M HA -0.053 4.429 4.480 0.003 0.000 0.265 124 M C 1.683 178.076 176.300 0.154 0.000 1.064 124 M CA 0.825 56.190 55.300 0.109 0.000 1.109 124 M CB 0.259 32.941 32.600 0.138 0.000 1.396 124 M HN 0.025 nan 8.290 nan 0.000 0.430 125 I N -0.687 119.982 120.570 0.165 0.000 2.429 125 I HA -0.067 4.104 4.170 0.003 0.000 0.247 125 I C 0.731 176.897 176.117 0.082 0.000 1.099 125 I CA 0.503 61.886 61.300 0.139 0.000 1.422 125 I CB -0.763 37.298 38.000 0.100 0.000 1.112 125 I HN 0.097 nan 8.210 nan 0.000 0.430 126 K N 2.270 122.709 120.400 0.065 0.000 2.166 126 K HA 0.069 4.391 4.320 0.003 0.000 0.258 126 K C 0.874 177.498 176.600 0.040 0.000 1.207 126 K CA 0.764 57.079 56.287 0.045 0.000 1.227 126 K CB -0.309 32.215 32.500 0.039 0.000 0.872 126 K HN 0.609 nan 8.250 nan 0.000 0.426 127 G N 2.583 111.406 108.800 0.037 0.000 2.617 127 G HA2 -0.199 3.763 3.960 0.003 0.000 0.197 127 G HA3 -0.199 3.763 3.960 0.003 0.000 0.197 127 G C -0.176 174.744 174.900 0.033 0.000 1.017 127 G CA -0.657 44.462 45.100 0.031 0.000 0.713 127 G HN 0.442 nan 8.290 nan 0.000 0.481 128 K N 1.634 122.059 120.400 0.043 0.000 2.138 128 K HA 0.508 4.830 4.320 0.003 0.000 0.251 128 K C 0.874 177.499 176.600 0.042 0.000 1.015 128 K CA 0.422 56.735 56.287 0.045 0.000 0.917 128 K CB 0.804 33.342 32.500 0.063 0.000 1.021 128 K HN 0.398 nan 8.250 nan 0.000 0.485 129 T N -1.965 112.612 114.554 0.038 0.000 2.847 129 T HA 0.182 4.534 4.350 0.003 0.000 0.279 129 T C -1.938 172.788 174.700 0.044 0.000 0.984 129 T CA -1.888 60.232 62.100 0.034 0.000 0.988 129 T CB 1.078 69.962 68.868 0.026 0.000 1.040 129 T HN 0.184 nan 8.240 nan 0.000 0.528 130 P HA -0.079 nan 4.420 nan 0.000 0.217 130 P C 1.354 178.689 177.300 0.058 0.000 1.148 130 P CA 0.927 64.060 63.100 0.055 0.000 0.828 130 P CB 0.133 31.869 31.700 0.060 0.000 0.783 131 E N 0.238 120.467 120.200 0.048 0.000 2.033 131 E HA -0.150 4.202 4.350 0.003 0.000 0.189 131 E C 1.860 178.491 176.600 0.051 0.000 0.979 131 E CA 1.277 57.704 56.400 0.045 0.000 0.802 131 E CB -0.825 28.895 29.700 0.034 0.000 0.763 131 E HN 0.246 nan 8.360 nan 0.000 0.449 132 E N 0.237 120.466 120.200 0.047 0.000 2.233 132 E HA -0.203 4.148 4.350 0.003 0.000 0.199 132 E C 1.904 178.553 176.600 0.081 0.000 1.004 132 E CA 0.896 57.326 56.400 0.050 0.000 0.819 132 E CB -0.126 29.598 29.700 0.041 0.000 0.738 132 E HN 0.327 nan 8.360 nan 0.000 0.478 133 I N 1.217 121.850 120.570 0.105 0.000 2.185 133 I HA -0.206 3.966 4.170 0.003 0.000 0.235 133 I C 2.471 178.716 176.117 0.213 0.000 1.069 133 I CA 1.290 62.699 61.300 0.180 0.000 1.354 133 I CB -1.124 36.954 38.000 0.131 0.000 1.093 133 I HN 0.148 nan 8.210 nan 0.000 0.411 134 R N 0.434 121.010 120.500 0.128 0.000 2.293 134 R HA -0.048 4.294 4.340 0.003 0.000 0.219 134 R C 1.925 178.290 176.300 0.109 0.000 1.091 134 R CA 1.135 57.302 56.100 0.113 0.000 1.004 134 R CB -1.026 29.302 30.300 0.048 0.000 0.865 134 R HN 0.256 nan 8.270 nan 0.000 0.469 135 T N 1.543 116.151 114.554 0.090 0.000 2.612 135 T HA -0.127 4.225 4.350 0.003 0.000 0.259 135 T C 1.618 176.347 174.700 0.049 0.000 1.065 135 T CA 2.082 64.216 62.100 0.056 0.000 1.167 135 T CB -0.299 68.591 68.868 0.035 0.000 0.863 135 T HN 0.568 nan 8.240 nan 0.000 0.407 136 T N -0.973 113.604 114.554 0.038 0.000 3.565 136 T HA 0.196 4.548 4.350 0.003 0.000 0.248 136 T C 0.303 174.864 174.700 -0.232 0.000 1.033 136 T CA 0.166 62.215 62.100 -0.086 0.000 0.952 136 T CB -0.852 67.941 68.868 -0.125 0.000 1.072 136 T HN 0.272 nan 8.240 nan 0.000 0.609 137 F N -0.187 119.781 119.950 0.031 0.000 3.106 137 F HA 0.330 4.858 4.527 0.002 0.000 0.390 137 F C 0.508 176.328 175.800 0.034 0.000 1.093 137 F CA -1.022 57.011 58.000 0.054 0.000 0.996 137 F CB -0.267 38.764 39.000 0.052 0.000 1.408 137 F HN 0.276 nan 8.300 nan 0.000 0.528 138 N N 2.118 120.917 118.700 0.165 0.000 2.641 138 N HA -0.201 4.541 4.740 0.003 0.000 0.267 138 N C -1.202 174.361 175.510 0.088 0.000 1.087 138 N CA 0.489 53.597 53.050 0.097 0.000 0.731 138 N CB -0.807 37.721 38.487 0.068 0.000 0.886 138 N HN 0.318 nan 8.380 nan 0.000 0.547 139 I N 1.369 121.983 120.570 0.073 0.000 2.389 139 I HA 0.199 4.370 4.170 0.003 0.000 0.288 139 I C 0.303 176.416 176.117 -0.006 0.000 0.999 139 I CA -1.075 60.237 61.300 0.019 0.000 1.129 139 I CB 1.683 39.678 38.000 -0.008 0.000 1.288 139 I HN 0.223 nan 8.210 nan 0.000 0.444 140 K N 4.517 124.902 120.400 -0.026 0.000 2.349 140 K HA 0.156 4.477 4.320 0.003 0.000 0.289 140 K C 0.101 176.659 176.600 -0.070 0.000 1.064 140 K CA -0.483 55.783 56.287 -0.035 0.000 0.947 140 K CB 0.498 32.979 32.500 -0.032 0.000 1.007 140 K HN 0.463 nan 8.250 nan 0.000 0.478 141 N N 3.905 122.571 118.700 -0.057 0.000 2.411 141 N HA -0.108 4.634 4.740 0.003 0.000 0.265 141 N C -0.599 174.848 175.510 -0.104 0.000 1.266 141 N CA 0.220 53.217 53.050 -0.088 0.000 0.889 141 N CB 0.608 39.096 38.487 0.001 0.000 1.069 141 N HN 0.836 nan 8.380 nan 0.000 0.476 142 D N 3.295 123.561 120.400 -0.224 0.000 2.571 142 D HA 0.056 4.698 4.640 0.003 0.000 0.239 142 D C -0.233 176.004 176.300 -0.104 0.000 1.267 142 D CA -0.350 53.558 54.000 -0.153 0.000 0.823 142 D CB -1.020 39.687 40.800 -0.155 0.000 1.056 142 D HN 0.282 nan 8.370 nan 0.000 0.494 143 F N 2.431 122.372 119.950 -0.016 0.000 2.445 143 F HA 0.158 4.685 4.527 0.000 0.000 0.359 143 F C 1.655 177.445 175.800 -0.016 0.000 1.101 143 F CA -0.740 57.249 58.000 -0.018 0.000 1.177 143 F CB 1.051 40.039 39.000 -0.021 0.000 1.110 143 F HN -0.178 nan 8.300 nan 0.000 0.522 144 T N 1.877 116.543 114.554 0.186 0.000 2.940 144 T HA 0.064 4.415 4.350 0.003 0.000 0.309 144 T C -1.810 172.932 174.700 0.069 0.000 1.056 144 T CA -1.483 60.674 62.100 0.095 0.000 1.137 144 T CB 1.164 70.068 68.868 0.061 0.000 0.976 144 T HN 0.318 nan 8.240 nan 0.000 0.547 145 P HA -0.050 nan 4.420 nan 0.000 0.221 145 P C 1.084 178.362 177.300 -0.037 0.000 1.145 145 P CA 0.875 63.976 63.100 0.002 0.000 0.795 145 P CB 0.087 31.787 31.700 0.001 0.000 0.775 146 E N -0.073 120.112 120.200 -0.025 0.000 2.072 146 E HA -0.157 4.195 4.350 0.003 0.000 0.191 146 E C 1.955 178.509 176.600 -0.077 0.000 0.985 146 E CA 1.109 57.484 56.400 -0.042 0.000 0.801 146 E CB -0.638 29.051 29.700 -0.018 0.000 0.750 146 E HN 0.394 nan 8.360 nan 0.000 0.452 147 E N 0.549 120.709 120.200 -0.066 0.000 2.031 147 E HA -0.245 4.107 4.350 0.003 0.000 0.193 147 E C 2.125 178.524 176.600 -0.335 0.000 0.994 147 E CA 1.231 57.554 56.400 -0.127 0.000 0.800 147 E CB -0.101 29.602 29.700 0.004 0.000 0.752 147 E HN 0.267 nan 8.360 nan 0.000 0.447 148 E N 0.851 120.819 120.200 -0.387 0.000 2.130 148 E HA -0.272 4.080 4.350 0.003 0.000 0.196 148 E C 2.067 178.467 176.600 -0.333 0.000 0.998 148 E CA 1.275 57.369 56.400 -0.509 0.000 0.806 148 E CB 0.072 29.623 29.700 -0.248 0.000 0.738 148 E HN 0.208 nan 8.360 nan 0.000 0.459 149 E N 0.107 120.171 120.200 -0.227 0.000 2.072 149 E HA -0.210 4.142 4.350 0.003 0.000 0.191 149 E C 2.044 178.499 176.600 -0.241 0.000 0.985 149 E CA 0.812 57.087 56.400 -0.208 0.000 0.801 149 E CB 0.021 29.634 29.700 -0.144 0.000 0.750 149 E HN 0.284 nan 8.360 nan 0.000 0.452 150 E N -0.032 120.047 120.200 -0.201 0.000 2.077 150 E HA -0.160 4.192 4.350 0.003 0.000 0.193 150 E C 2.113 178.594 176.600 -0.198 0.000 0.989 150 E CA 1.126 57.423 56.400 -0.171 0.000 0.800 150 E CB 0.247 29.882 29.700 -0.109 0.000 0.746 150 E HN 0.136 nan 8.360 nan 0.000 0.452 151 V N 0.755 120.525 119.914 -0.240 0.000 2.379 151 V HA -0.214 3.908 4.120 0.003 0.000 0.245 151 V C 2.519 178.479 176.094 -0.222 0.000 1.044 151 V CA 1.876 64.045 62.300 -0.219 0.000 1.036 151 V CB -0.525 31.111 31.823 -0.311 0.000 0.664 151 V HN 0.210 nan 8.190 nan 0.000 0.453 152 R N -0.080 120.257 120.500 -0.272 0.000 2.081 152 R HA -0.194 4.148 4.340 0.003 0.000 0.235 152 R C 2.509 178.572 176.300 -0.395 0.000 1.131 152 R CA 1.699 57.633 56.100 -0.277 0.000 0.960 152 R CB -0.167 29.974 30.300 -0.264 0.000 0.856 152 R HN 0.309 nan 8.270 nan 0.000 0.436 153 R N 0.532 120.728 120.500 -0.506 0.000 2.083 153 R HA -0.125 4.217 4.340 0.003 0.000 0.237 153 R C 2.136 178.138 176.300 -0.497 0.000 1.137 153 R CA 2.122 57.742 56.100 -0.800 0.000 0.951 153 R CB -0.167 29.705 30.300 -0.714 0.000 0.851 153 R HN 0.369 nan 8.270 nan 0.000 0.434 154 E N -0.279 119.747 120.200 -0.289 0.000 2.058 154 E HA -0.191 4.161 4.350 0.003 0.000 0.194 154 E C 1.700 178.169 176.600 -0.219 0.000 0.997 154 E CA 1.273 57.524 56.400 -0.248 0.000 0.801 154 E CB -0.104 29.580 29.700 -0.027 0.000 0.746 154 E HN 0.298 nan 8.360 nan 0.000 0.450 155 N N 0.478 119.102 118.700 -0.128 0.000 2.166 155 N HA -0.156 4.586 4.740 0.003 0.000 0.186 155 N C 1.481 176.950 175.510 -0.068 0.000 1.019 155 N CA 1.205 54.223 53.050 -0.053 0.000 0.856 155 N CB -0.018 38.433 38.487 -0.061 0.000 0.993 155 N HN 0.199 nan 8.380 nan 0.000 0.426 156 Q N -2.165 117.544 119.800 -0.151 0.000 2.350 156 Q HA 0.122 4.464 4.340 0.003 0.000 0.225 156 Q C 0.983 177.048 176.000 0.108 0.000 0.878 156 Q CA 0.067 55.828 55.803 -0.069 0.000 0.935 156 Q CB 0.403 29.061 28.738 -0.134 0.000 1.099 156 Q HN 0.346 nan 8.270 nan 0.000 0.527 157 W N -1.231 119.991 121.300 -0.129 0.000 2.777 157 W HA 0.445 5.106 4.660 0.002 0.000 0.260 157 W C 1.631 178.029 176.519 -0.202 0.000 1.194 157 W CA 0.526 57.786 57.345 -0.142 0.000 1.447 157 W CB -0.329 29.044 29.460 -0.145 0.000 1.009 157 W HN 0.111 nan 8.180 nan 0.000 0.613 158 A N -0.676 122.067 122.820 -0.129 0.000 2.010 158 A HA 0.283 4.605 4.320 0.003 0.000 0.210 158 A C 0.211 177.609 177.584 -0.310 0.000 1.479 158 A CA 0.426 52.198 52.037 -0.442 0.000 0.748 158 A CB -0.733 17.599 19.000 -1.112 0.000 1.125 158 A HN -0.019 nan 8.150 nan 0.000 0.522 159 F N 0.668 120.647 119.950 0.049 0.000 2.307 159 F HA 0.658 5.187 4.527 0.004 0.000 0.369 159 F C 0.136 175.949 175.800 0.022 0.000 1.076 159 F CA -0.401 57.616 58.000 0.028 0.000 1.149 159 F CB 0.854 39.863 39.000 0.015 0.000 1.410 159 F HN 0.307 nan 8.300 nan 0.000 0.481 160 E N 0.000 120.306 120.200 0.177 0.000 2.725 160 E HA 0.000 4.352 4.350 0.003 0.000 0.291 160 E CA 0.000 56.468 56.400 0.114 0.000 0.976 160 E CB 0.000 29.760 29.700 0.099 0.000 0.812 160 E HN 0.000 nan 8.360 nan 0.000 0.440