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_K 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 0.000 176.613 176.600 0.021 0.000 0.988 5 K CA 0.000 56.296 56.287 0.016 0.000 0.838 5 K CB 0.000 32.509 32.500 0.015 0.000 1.064 6 I N 1.160 121.748 120.570 0.031 0.000 2.846 6 I HA 0.540 4.710 4.170 -0.000 0.000 0.307 6 I C -0.517 175.634 176.117 0.057 0.000 1.053 6 I CA -1.580 59.742 61.300 0.036 0.000 1.050 6 I CB 2.269 40.288 38.000 0.031 0.000 1.239 6 I HN 0.170 nan 8.210 nan 0.000 0.439 7 V N 5.080 125.029 119.914 0.059 0.000 2.357 7 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 7 V C -0.282 175.868 176.094 0.094 0.000 1.018 7 V CA -0.498 61.852 62.300 0.083 0.000 0.841 7 V CB 1.300 33.161 31.823 0.065 0.000 0.991 7 V HN 0.394 nan 8.190 nan 0.000 0.437 8 L N 5.046 126.351 121.223 0.136 0.000 2.265 8 L HA 0.560 4.900 4.340 -0.000 0.000 0.289 8 L C 0.183 177.157 176.870 0.173 0.000 1.033 8 L CA -0.548 54.363 54.840 0.119 0.000 0.814 8 L CB 0.850 42.950 42.059 0.068 0.000 1.203 8 L HN 0.470 nan 8.230 nan 0.000 0.423 9 K N 2.608 123.086 120.400 0.131 0.000 2.231 9 K HA 0.229 4.549 4.320 -0.000 0.000 0.275 9 K C 0.413 177.093 176.600 0.132 0.000 1.105 9 K CA -0.205 56.167 56.287 0.142 0.000 0.931 9 K CB 1.229 33.788 32.500 0.098 0.000 1.296 9 K HN 0.663 nan 8.250 nan 0.000 0.446 10 S N 1.198 117.001 115.700 0.172 0.000 2.622 10 S HA -0.120 4.350 4.470 -0.000 0.000 0.251 10 S C 1.617 176.273 174.600 0.093 0.000 1.402 10 S CA 0.384 58.658 58.200 0.122 0.000 0.972 10 S CB 0.732 64.043 63.200 0.185 0.000 0.913 10 S HN 0.631 nan 8.310 nan 0.000 0.573 11 S N 0.315 116.053 115.700 0.064 0.000 2.474 11 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 11 S C 0.319 174.944 174.600 0.042 0.000 0.997 11 S CA 1.345 59.568 58.200 0.038 0.000 0.949 11 S CB -0.716 62.486 63.200 0.004 0.000 0.766 11 S HN 0.795 nan 8.310 nan 0.000 0.517 12 D N -0.102 120.335 120.400 0.061 0.000 2.980 12 D HA 0.421 5.061 4.640 -0.000 0.000 0.333 12 D C 0.497 176.836 176.300 0.064 0.000 1.356 12 D CA -0.093 53.939 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 0.243 nan 8.370 nan 0.000 0.475 13 G N 0.960 109.801 108.800 0.068 0.000 2.274 13 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.251 13 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.251 13 G C -0.327 174.619 174.900 0.076 0.000 0.836 13 G CA -0.154 44.986 45.100 0.066 0.000 1.246 13 G HN 0.367 nan 8.290 nan 0.000 0.355 14 E N 1.071 121.342 120.200 0.119 0.000 2.759 14 E HA 0.195 4.545 4.350 -0.000 0.000 0.318 14 E C 0.044 176.749 176.600 0.176 0.000 1.093 14 E CA -0.437 56.037 56.400 0.124 0.000 0.762 14 E CB 0.873 30.706 29.700 0.221 0.000 1.543 14 E HN 0.389 nan 8.360 nan 0.000 0.381 15 S N 1.232 116.970 115.700 0.064 0.000 2.563 15 S HA 0.213 4.683 4.470 -0.000 0.000 0.284 15 S C -0.260 174.338 174.600 -0.004 0.000 1.331 15 S CA 0.433 58.684 58.200 0.085 0.000 1.047 15 S CB 0.163 63.379 63.200 0.027 0.000 0.859 15 S HN 0.241 nan 8.310 nan 0.000 0.514 16 F N 1.263 121.231 119.950 0.030 0.000 2.539 16 F HA 0.280 4.807 4.527 -0.000 0.000 0.328 16 F C 0.057 175.872 175.800 0.025 0.000 1.148 16 F CA -0.843 57.176 58.000 0.031 0.000 0.940 16 F CB 1.526 40.550 39.000 0.040 0.000 1.194 16 F HN 0.470 nan 8.300 nan 0.000 0.438 17 E N 3.897 124.166 120.200 0.116 0.000 2.166 17 E HA 0.478 4.828 4.350 -0.000 0.000 0.279 17 E C -1.150 175.518 176.600 0.114 0.000 1.095 17 E CA -0.220 56.231 56.400 0.085 0.000 0.888 17 E CB 0.580 30.299 29.700 0.030 0.000 1.041 17 E HN 0.426 nan 8.360 nan 0.000 0.414 18 V N 1.134 121.106 119.914 0.098 0.000 3.078 18 V HA 0.605 4.724 4.120 -0.000 0.000 0.311 18 V C -0.272 175.849 176.094 0.045 0.000 1.138 18 V CA -1.112 61.236 62.300 0.079 0.000 1.007 18 V CB 1.879 33.755 31.823 0.087 0.000 1.045 18 V HN 0.593 nan 8.190 nan 0.000 0.432 19 E N 0.915 121.133 120.200 0.029 0.000 2.421 19 E HA 0.280 4.630 4.350 -0.000 0.000 0.253 19 E C 0.892 177.498 176.600 0.010 0.000 1.277 19 E CA 0.252 56.660 56.400 0.013 0.000 0.968 19 E CB 0.690 30.391 29.700 0.002 0.000 1.040 19 E HN 0.948 nan 8.360 nan 0.000 0.512 20 E N 0.705 120.906 120.200 0.002 0.000 2.001 20 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 20 E C 1.503 178.100 176.600 -0.005 0.000 1.002 20 E CA 1.749 58.148 56.400 -0.002 0.000 0.819 20 E CB -0.406 29.291 29.700 -0.006 0.000 0.769 20 E HN 0.486 nan 8.360 nan 0.000 0.454 21 A N 0.026 122.839 122.820 -0.010 0.000 2.235 21 A HA 0.072 4.391 4.320 -0.000 0.000 0.208 21 A C 2.139 179.715 177.584 -0.014 0.000 1.172 21 A CA 0.727 52.756 52.037 -0.014 0.000 0.786 21 A CB -0.177 18.812 19.000 -0.019 0.000 0.804 21 A HN 0.228 nan 8.150 nan 0.000 0.479 22 V N -0.805 119.103 119.914 -0.009 0.000 2.446 22 V HA -0.081 4.039 4.120 -0.000 0.000 0.244 22 V C 2.751 178.847 176.094 0.003 0.000 1.039 22 V CA 1.744 64.040 62.300 -0.007 0.000 1.045 22 V CB -0.325 31.498 31.823 -0.001 0.000 0.681 22 V HN 0.550 nan 8.190 nan 0.000 0.459 23 A N -1.032 121.793 122.820 0.007 0.000 2.235 23 A HA 0.127 4.447 4.320 -0.000 0.000 0.208 23 A C 1.919 179.505 177.584 0.003 0.000 1.172 23 A CA 0.650 52.693 52.037 0.009 0.000 0.786 23 A CB -0.298 18.710 19.000 0.015 0.000 0.804 23 A HN 0.515 nan 8.150 nan 0.000 0.479 24 L N -0.851 120.371 121.223 -0.002 0.000 2.567 24 L HA 0.044 4.384 4.340 -0.000 0.000 0.225 24 L C 1.805 178.674 176.870 -0.000 0.000 1.119 24 L CA 0.093 54.929 54.840 -0.006 0.000 0.871 24 L CB -0.081 41.970 42.059 -0.014 0.000 1.036 24 L HN 0.248 nan 8.230 nan 0.000 0.459 25 E N -0.029 120.173 120.200 0.003 0.000 2.265 25 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 25 E C 1.076 177.689 176.600 0.022 0.000 0.996 25 E CA 0.479 56.886 56.400 0.010 0.000 0.832 25 E CB 0.051 29.756 29.700 0.009 0.000 0.756 25 E HN 0.147 nan 8.360 nan 0.000 0.491 26 S N 1.075 116.786 115.700 0.019 0.000 2.415 26 S HA 0.087 4.557 4.470 -0.000 0.000 0.313 26 S C 0.713 175.326 174.600 0.022 0.000 1.067 26 S CA -0.392 57.817 58.200 0.016 0.000 1.099 26 S CB 0.522 63.722 63.200 0.000 0.000 0.991 26 S HN 0.028 nan 8.310 nan 0.000 0.491 27 Q N 2.929 122.756 119.800 0.044 0.000 2.591 27 Q HA -0.044 4.296 4.340 -0.000 0.000 0.219 27 Q C 0.823 176.896 176.000 0.121 0.000 0.981 27 Q CA 0.759 56.627 55.803 0.110 0.000 0.945 27 Q CB -0.025 28.797 28.738 0.141 0.000 0.985 27 Q HN 0.705 nan 8.270 nan 0.000 0.542 28 T N -0.319 114.249 114.554 0.022 0.000 3.040 28 T HA 0.124 4.474 4.350 -0.000 0.000 0.252 28 T C 1.660 176.351 174.700 -0.016 0.000 1.064 28 T CA 0.245 62.327 62.100 -0.030 0.000 1.110 28 T CB 0.303 69.088 68.868 -0.139 0.000 0.921 28 T HN 0.255 nan 8.240 nan 0.000 0.480 29 I N 0.822 121.386 120.570 -0.010 0.000 3.228 29 I HA 0.207 4.377 4.170 -0.000 0.000 0.279 29 I C 2.779 178.898 176.117 0.003 0.000 1.221 29 I CA 0.269 61.565 61.300 -0.007 0.000 1.458 29 I CB -0.460 37.533 38.000 -0.011 0.000 1.105 29 I HN 0.114 nan 8.210 nan 0.000 0.445 30 A N 0.951 123.776 122.820 0.008 0.000 1.873 30 A HA -0.183 4.137 4.320 -0.000 0.000 0.215 30 A C 2.025 179.565 177.584 -0.073 0.000 1.186 30 A CA 1.317 53.333 52.037 -0.036 0.000 0.616 30 A CB -0.941 18.030 19.000 -0.049 0.000 0.823 30 A HN 0.411 nan 8.150 nan 0.000 0.442 31 H N -1.893 117.162 119.070 -0.024 0.000 2.562 31 H HA 0.152 4.708 4.556 0.000 0.000 0.272 31 H C 1.076 176.391 175.328 -0.022 0.000 1.019 31 H CA 0.994 57.028 56.048 -0.022 0.000 1.160 31 H CB 0.073 29.820 29.762 -0.026 0.000 1.334 31 H HN 0.515 nan 8.280 nan 0.000 0.611 32 M N 0.582 120.213 119.600 0.052 0.000 2.416 32 M HA 0.026 4.506 4.480 -0.000 0.000 0.337 32 M C 0.936 177.241 176.300 0.008 0.000 1.074 32 M CA 0.053 55.369 55.300 0.027 0.000 0.968 32 M CB 0.512 33.121 32.600 0.015 0.000 1.472 32 M HN 0.052 nan 8.290 nan 0.000 0.539 33 V N -3.111 116.799 119.914 -0.008 0.000 3.621 33 V HA 0.226 4.346 4.120 -0.000 0.000 0.285 33 V C 1.509 177.593 176.094 -0.016 0.000 1.346 33 V CA 0.176 62.468 62.300 -0.013 0.000 1.104 33 V CB -0.402 31.407 31.823 -0.022 0.000 0.913 33 V HN 0.216 nan 8.190 nan 0.000 0.432 34 E N 2.562 122.753 120.200 -0.016 0.000 2.011 34 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 34 E C 1.200 177.801 176.600 0.002 0.000 0.979 34 E CA 1.596 57.989 56.400 -0.012 0.000 0.822 34 E CB -0.750 28.946 29.700 -0.007 0.000 0.782 34 E HN 0.882 nan 8.360 nan 0.000 0.459 35 D N 3.129 123.536 120.400 0.012 0.000 2.977 35 D HA -0.037 4.603 4.640 -0.000 0.000 0.241 35 D C -0.808 175.498 176.300 0.010 0.000 1.206 35 D CA -0.124 53.883 54.000 0.013 0.000 0.902 35 D CB -1.038 39.773 40.800 0.018 0.000 1.131 35 D HN 0.028 nan 8.370 nan 0.000 0.447 36 D N -0.245 120.159 120.400 0.006 0.000 2.659 36 D HA -0.153 4.487 4.640 -0.000 0.000 0.275 36 D C 0.394 176.700 176.300 0.009 0.000 1.407 36 D CA -0.344 53.660 54.000 0.006 0.000 1.033 36 D CB -0.183 40.619 40.800 0.003 0.000 1.139 36 D HN 0.170 nan 8.370 nan 0.000 0.565 37 C N 2.371 121.678 119.300 0.012 0.000 2.578 37 C HA 0.013 4.473 4.460 -0.000 0.000 0.285 37 C C 2.097 177.097 174.990 0.016 0.000 1.297 37 C CA -0.408 58.618 59.018 0.015 0.000 1.690 37 C CB -1.135 26.615 27.740 0.017 0.000 1.773 37 C HN 0.659 nan 8.230 nan 0.000 0.594 38 V N 1.055 120.978 119.914 0.014 0.000 3.186 38 V HA -0.158 3.962 4.120 -0.000 0.000 0.270 38 V C 1.768 177.873 176.094 0.017 0.000 1.149 38 V CA 1.680 63.989 62.300 0.016 0.000 1.160 38 V CB -0.731 31.099 31.823 0.012 0.000 0.758 38 V HN 0.510 nan 8.190 nan 0.000 0.516 39 D N 1.440 121.849 120.400 0.015 0.000 2.108 39 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 39 D C 1.614 177.924 176.300 0.018 0.000 0.995 39 D CA 1.634 55.643 54.000 0.014 0.000 0.834 39 D CB -0.367 40.441 40.800 0.013 0.000 0.967 39 D HN 0.415 nan 8.370 nan 0.000 0.446 40 N N 0.152 118.864 118.700 0.020 0.000 2.362 40 N HA 0.293 5.033 4.740 -0.000 0.000 0.204 40 N C 0.294 175.822 175.510 0.030 0.000 1.166 40 N CA 0.688 53.752 53.050 0.023 0.000 0.831 40 N CB 0.565 39.065 38.487 0.023 0.000 1.008 40 N HN 0.237 nan 8.380 nan 0.000 0.472 41 G N 0.079 108.897 108.800 0.031 0.000 2.750 41 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.686 41 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.686 41 G C -0.347 174.578 174.900 0.041 0.000 1.395 41 G CA -0.311 44.812 45.100 0.039 0.000 0.918 41 G HN 0.314 nan 8.290 nan 0.000 0.594 42 V N 4.121 124.060 119.914 0.041 0.000 2.421 42 V HA 0.520 4.640 4.120 -0.000 0.000 0.271 42 V C -1.559 174.566 176.094 0.051 0.000 1.031 42 V CA -0.960 61.362 62.300 0.037 0.000 1.032 42 V CB 0.678 32.516 31.823 0.026 0.000 1.009 42 V HN 0.685 nan 8.190 nan 0.000 0.477 43 P HA 0.433 nan 4.420 nan 0.000 0.287 43 P C -1.159 176.196 177.300 0.092 0.000 1.281 43 P CA -0.303 62.839 63.100 0.069 0.000 0.781 43 P CB 0.814 32.550 31.700 0.060 0.000 0.903 44 L N 2.816 124.112 121.223 0.121 0.000 2.480 44 L HA 0.487 4.827 4.340 -0.000 0.000 0.253 44 L C -2.426 174.552 176.870 0.179 0.000 1.324 44 L CA -1.680 53.290 54.840 0.217 0.000 0.916 44 L CB 1.277 43.492 42.059 0.260 0.000 1.160 44 L HN 0.064 nan 8.230 nan 0.000 0.503 45 P HA 0.098 nan 4.420 nan 0.000 0.252 45 P C 0.093 177.365 177.300 -0.046 0.000 1.265 45 P CA 0.770 63.894 63.100 0.040 0.000 0.775 45 P CB 0.066 31.790 31.700 0.040 0.000 1.128 46 N N -1.149 117.459 118.700 -0.152 0.000 2.200 46 N HA 0.133 4.872 4.740 -0.000 0.000 0.224 46 N C -0.910 174.373 175.510 -0.379 0.000 1.179 46 N CA -0.145 52.657 53.050 -0.412 0.000 0.877 46 N CB 0.878 38.835 38.487 -0.882 0.000 1.072 46 N HN -0.114 nan 8.380 nan 0.000 0.519 47 V N 0.625 120.453 119.914 -0.143 0.000 2.407 47 V HA 0.247 4.367 4.120 -0.000 0.000 0.291 47 V C 0.603 176.682 176.094 -0.025 0.000 1.018 47 V CA -0.845 61.420 62.300 -0.058 0.000 0.842 47 V CB 1.360 33.204 31.823 0.035 0.000 0.996 47 V HN -0.004 nan 8.190 nan 0.000 0.426 48 T N 2.486 117.026 114.554 -0.024 0.000 2.906 48 T HA 0.003 4.353 4.350 -0.000 0.000 0.320 48 T C 1.449 176.160 174.700 0.018 0.000 1.088 48 T CA 1.052 63.153 62.100 0.002 0.000 1.120 48 T CB 1.051 69.920 68.868 0.002 0.000 1.000 48 T HN 0.880 nan 8.240 nan 0.000 0.550 49 S N 1.651 117.386 115.700 0.058 0.000 2.406 49 S HA -0.033 4.437 4.470 -0.000 0.000 0.228 49 S C 1.977 176.643 174.600 0.110 0.000 1.020 49 S CA 1.199 59.467 58.200 0.114 0.000 0.965 49 S CB -0.256 63.066 63.200 0.204 0.000 0.798 49 S HN 0.725 nan 8.310 nan 0.000 0.488 50 K N 0.548 120.998 120.400 0.084 0.000 2.097 50 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 50 K C 1.791 178.423 176.600 0.055 0.000 1.049 50 K CA 1.255 57.588 56.287 0.077 0.000 0.933 50 K CB -0.139 32.390 32.500 0.049 0.000 0.717 50 K HN 0.326 nan 8.250 nan 0.000 0.442 51 I N 1.402 121.988 120.570 0.026 0.000 2.235 51 I HA -0.213 3.957 4.170 -0.000 0.000 0.241 51 I C 2.404 178.523 176.117 0.004 0.000 1.085 51 I CA 0.561 61.871 61.300 0.017 0.000 1.378 51 I CB -1.150 36.854 38.000 0.006 0.000 1.076 51 I HN 0.250 nan 8.210 nan 0.000 0.415 52 L N 1.949 123.138 121.223 -0.057 0.000 2.137 52 L HA -0.198 4.142 4.340 -0.000 0.000 0.213 52 L C 2.488 179.226 176.870 -0.220 0.000 1.085 52 L CA 2.199 56.939 54.840 -0.166 0.000 0.760 52 L CB -1.068 40.809 42.059 -0.305 0.000 0.893 52 L HN 0.204 nan 8.230 nan 0.000 0.434 53 A N -0.561 122.178 122.820 -0.134 0.000 1.858 53 A HA -0.245 4.075 4.320 -0.000 0.000 0.216 53 A C 2.406 180.066 177.584 0.126 0.000 1.190 53 A CA 2.008 54.068 52.037 0.039 0.000 0.617 53 A CB -0.601 18.515 19.000 0.193 0.000 0.827 53 A HN 0.510 nan 8.150 nan 0.000 0.443 54 K N -0.482 120.010 120.400 0.155 0.000 2.209 54 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 54 K C 1.827 178.633 176.600 0.344 0.000 1.048 54 K CA 1.139 57.598 56.287 0.287 0.000 0.940 54 K CB -0.222 32.419 32.500 0.235 0.000 0.729 54 K HN 0.342 nan 8.250 nan 0.000 0.451 55 V N 1.557 121.589 119.914 0.198 0.000 2.323 55 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 55 V C 2.077 178.277 176.094 0.177 0.000 1.041 55 V CA 1.535 63.950 62.300 0.192 0.000 1.025 55 V CB -0.311 31.571 31.823 0.099 0.000 0.656 55 V HN 0.267 nan 8.190 nan 0.000 0.451 56 I N 0.175 120.802 120.570 0.096 0.000 2.286 56 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 56 I C 2.555 178.731 176.117 0.099 0.000 1.115 56 I CA 1.901 63.247 61.300 0.078 0.000 1.392 56 I CB -0.512 37.520 38.000 0.052 0.000 1.065 56 I HN 0.437 nan 8.210 nan 0.000 0.418 57 E N 0.854 121.140 120.200 0.143 0.000 2.118 57 E HA -0.287 4.063 4.350 -0.000 0.000 0.195 57 E C 2.231 178.888 176.600 0.095 0.000 0.992 57 E CA 1.412 57.898 56.400 0.143 0.000 0.804 57 E CB -0.143 29.707 29.700 0.250 0.000 0.741 57 E HN 0.542 nan 8.360 nan 0.000 0.458 58 Y N 0.705 120.957 120.300 -0.079 0.000 2.109 58 Y HA -0.221 4.329 4.550 -0.000 0.000 0.285 58 Y C 2.397 178.313 175.900 0.027 0.000 1.131 58 Y CA 1.663 59.685 58.100 -0.130 0.000 1.121 58 Y CB -0.772 37.599 38.460 -0.148 0.000 0.987 58 Y HN 0.150 nan 8.280 nan 0.000 0.495 59 C N 0.767 120.048 119.300 -0.030 0.000 2.413 59 C HA -0.193 4.267 4.460 -0.000 0.000 0.276 59 C C 2.644 177.566 174.990 -0.114 0.000 1.236 59 C CA 1.577 60.528 59.018 -0.111 0.000 1.735 59 C CB -1.159 26.583 27.740 0.003 0.000 2.031 59 C HN 0.587 nan 8.230 nan 0.000 0.474 60 K N 1.181 121.536 120.400 -0.074 0.000 2.032 60 K HA -0.259 4.061 4.320 -0.000 0.000 0.218 60 K C 2.210 178.701 176.600 -0.183 0.000 1.054 60 K CA 2.122 58.350 56.287 -0.098 0.000 0.941 60 K CB -0.310 32.146 32.500 -0.072 0.000 0.720 60 K HN 0.293 nan 8.250 nan 0.000 0.449 61 R N -0.563 119.773 120.500 -0.275 0.000 2.092 61 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 61 R C 1.926 177.988 176.300 -0.397 0.000 1.119 61 R CA 1.939 57.766 56.100 -0.456 0.000 0.970 61 R CB -0.685 29.113 30.300 -0.837 0.000 0.864 61 R HN 0.494 nan 8.270 nan 0.000 0.440 62 H N -1.188 117.646 119.070 -0.393 0.000 2.403 62 H HA 0.062 4.618 4.556 0.000 0.000 0.298 62 H C 1.789 176.991 175.328 -0.211 0.000 1.059 62 H CA 1.572 57.428 56.048 -0.321 0.000 1.363 62 H CB 0.135 29.634 29.762 -0.437 0.000 1.410 62 H HN -0.054 nan 8.280 nan 0.000 0.528 63 V N 0.919 120.784 119.914 -0.081 0.000 2.380 63 V HA -0.242 3.878 4.120 -0.000 0.000 0.251 63 V C 0.953 176.993 176.094 -0.090 0.000 1.063 63 V CA 1.800 64.057 62.300 -0.071 0.000 1.055 63 V CB -0.358 31.426 31.823 -0.066 0.000 0.657 63 V HN 0.519 nan 8.190 nan 0.000 0.455 64 E N 0.060 120.180 120.200 -0.133 0.000 2.528 64 E HA 0.238 4.588 4.350 -0.000 0.000 0.237 64 E C 1.193 177.709 176.600 -0.140 0.000 1.408 64 E CA 0.358 56.677 56.400 -0.136 0.000 1.571 64 E CB -0.068 29.531 29.700 -0.168 0.000 1.395 64 E HN 0.568 nan 8.360 nan 0.000 0.438 65 A N 0.462 123.215 122.820 -0.111 0.000 2.348 65 A HA 0.370 4.690 4.320 -0.000 0.000 0.224 65 A C 2.011 179.558 177.584 -0.061 0.000 1.227 65 A CA 0.478 52.459 52.037 -0.093 0.000 0.885 65 A CB 0.200 19.154 19.000 -0.076 0.000 0.933 65 A HN 0.396 nan 8.150 nan 0.000 0.506 66 A N 0.908 123.694 122.820 -0.058 0.000 1.851 66 A HA 0.271 4.591 4.320 -0.000 0.000 0.216 66 A C 1.807 179.365 177.584 -0.044 0.000 1.195 66 A CA 1.443 53.453 52.037 -0.044 0.000 0.622 66 A CB -1.120 17.855 19.000 -0.043 0.000 0.831 66 A HN 1.114 nan 8.150 nan 0.000 0.444 81 D N 0.888 121.294 120.400 0.010 0.000 2.137 81 D HA -0.045 4.595 4.640 -0.000 0.000 0.202 81 D C 1.113 177.431 176.300 0.031 0.000 0.970 81 D CA 0.996 55.008 54.000 0.021 0.000 0.837 81 D CB 0.239 41.048 40.800 0.015 0.000 0.981 81 D HN 0.094 nan 8.370 nan 0.000 0.475 82 D N -0.151 120.262 120.400 0.021 0.000 2.340 82 D HA 0.013 4.653 4.640 -0.000 0.000 0.220 82 D C 1.987 178.323 176.300 0.060 0.000 1.039 82 D CA -0.069 53.953 54.000 0.037 0.000 0.866 82 D CB 0.678 41.486 40.800 0.014 0.000 0.913 82 D HN 0.272 nan 8.370 nan 0.000 0.523 83 L N 0.574 121.819 121.223 0.038 0.000 2.068 83 L HA -0.061 4.279 4.340 -0.000 0.000 0.204 83 L C 2.152 179.115 176.870 0.155 0.000 1.076 83 L CA 0.888 55.761 54.840 0.056 0.000 0.753 83 L CB 0.050 42.082 42.059 -0.045 0.000 0.910 83 L HN -0.153 nan 8.230 nan 0.000 0.439 84 K N -0.181 120.291 120.400 0.120 0.000 2.360 84 K HA -0.144 4.176 4.320 -0.000 0.000 0.201 84 K C 1.872 178.546 176.600 0.123 0.000 1.046 84 K CA 0.979 57.342 56.287 0.127 0.000 0.940 84 K CB -0.076 32.479 32.500 0.091 0.000 0.748 84 K HN 0.330 nan 8.250 nan 0.000 0.465 85 A N 1.646 124.545 122.820 0.131 0.000 1.843 85 A HA -0.138 4.182 4.320 -0.000 0.000 0.213 85 A C 1.888 179.579 177.584 0.178 0.000 1.202 85 A CA 0.702 52.817 52.037 0.129 0.000 0.607 85 A CB -0.955 18.114 19.000 0.116 0.000 0.847 85 A HN 0.617 nan 8.150 nan 0.000 0.445 86 W N 1.361 122.691 121.300 0.050 0.000 2.338 86 W HA -0.209 4.451 4.660 -0.000 0.000 0.304 86 W C 1.033 177.648 176.519 0.159 0.000 1.212 86 W CA 2.252 59.642 57.345 0.075 0.000 1.264 86 W CB -0.514 28.957 29.460 0.019 0.000 1.142 86 W HN 0.380 nan 8.180 nan 0.000 0.512 87 D N 0.816 121.325 120.400 0.182 0.000 2.087 87 D HA -0.163 4.477 4.640 -0.000 0.000 0.192 87 D C 2.524 178.857 176.300 0.055 0.000 0.993 87 D CA 2.646 56.744 54.000 0.163 0.000 0.828 87 D CB -0.914 40.082 40.800 0.327 0.000 0.968 87 D HN 0.156 nan 8.370 nan 0.000 0.448 88 A N 0.630 123.482 122.820 0.054 0.000 1.948 88 A HA -0.234 4.086 4.320 -0.000 0.000 0.220 88 A C 1.978 179.534 177.584 -0.047 0.000 1.177 88 A CA 2.099 54.142 52.037 0.011 0.000 0.636 88 A CB -0.510 18.505 19.000 0.026 0.000 0.815 88 A HN 0.142 nan 8.150 nan 0.000 0.449 89 D N -1.691 118.666 120.400 -0.071 0.000 2.162 89 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 89 D C 1.573 177.750 176.300 -0.204 0.000 0.967 89 D CA 0.721 54.651 54.000 -0.115 0.000 0.840 89 D CB -0.273 40.481 40.800 -0.077 0.000 0.972 89 D HN 0.349 nan 8.370 nan 0.000 0.482 90 F N 0.750 120.386 119.950 -0.524 0.000 2.269 90 F HA -0.090 4.436 4.527 -0.000 0.000 0.301 90 F C 1.946 177.562 175.800 -0.306 0.000 1.082 90 F CA 1.013 58.660 58.000 -0.589 0.000 1.360 90 F CB -0.132 38.400 39.000 -0.779 0.000 1.041 90 F HN -0.087 nan 8.300 nan 0.000 0.512 91 M N 0.057 119.462 119.600 -0.325 0.000 2.506 91 M HA -0.009 4.471 4.480 -0.000 0.000 0.260 91 M C 0.678 176.805 176.300 -0.288 0.000 1.104 91 M CA 0.620 55.711 55.300 -0.348 0.000 1.112 91 M CB -0.737 31.754 32.600 -0.182 0.000 1.401 91 M HN -0.061 nan 8.290 nan 0.000 0.473 92 K N 2.791 123.054 120.400 -0.229 0.000 2.024 92 K HA 0.058 4.378 4.320 -0.000 0.000 0.210 92 K C 0.069 176.546 176.600 -0.204 0.000 1.181 92 K CA 0.304 56.482 56.287 -0.181 0.000 1.234 92 K CB -1.077 31.344 32.500 -0.132 0.000 1.179 92 K HN 0.432 nan 8.250 nan 0.000 0.230 93 I N -2.710 117.720 120.570 -0.233 0.000 3.322 93 I HA 0.382 4.552 4.170 -0.000 0.000 0.313 93 I C -0.117 175.870 176.117 -0.217 0.000 1.129 93 I CA -1.431 59.732 61.300 -0.229 0.000 0.963 93 I CB 1.492 39.321 38.000 -0.285 0.000 1.273 93 I HN 0.039 nan 8.210 nan 0.000 0.473 94 D N 1.190 121.466 120.400 -0.207 0.000 2.383 94 D HA 0.117 4.757 4.640 -0.000 0.000 0.248 94 D C 0.348 176.461 176.300 -0.313 0.000 1.170 94 D CA -0.273 53.595 54.000 -0.220 0.000 0.977 94 D CB 1.392 42.090 40.800 -0.171 0.000 1.120 94 D HN 0.756 nan 8.370 nan 0.000 0.481 95 Q N 0.295 119.870 119.800 -0.374 0.000 1.975 95 Q HA -0.171 4.169 4.340 -0.000 0.000 0.205 95 Q C 2.228 177.758 176.000 -0.783 0.000 0.990 95 Q CA 2.089 57.493 55.803 -0.665 0.000 0.845 95 Q CB -0.460 27.927 28.738 -0.586 0.000 0.913 95 Q HN 0.726 nan 8.270 nan 0.000 0.420 96 A N 0.337 122.912 122.820 -0.408 0.000 2.042 96 A HA -0.249 4.071 4.320 -0.000 0.000 0.222 96 A C 2.180 179.666 177.584 -0.163 0.000 1.167 96 A CA 2.138 54.061 52.037 -0.191 0.000 0.649 96 A CB -0.857 18.105 19.000 -0.064 0.000 0.809 96 A HN 0.367 nan 8.150 nan 0.000 0.457 97 T N -0.524 113.901 114.554 -0.216 0.000 2.770 97 T HA -0.051 4.299 4.350 -0.000 0.000 0.258 97 T C 1.815 176.407 174.700 -0.180 0.000 1.039 97 T CA 1.206 63.208 62.100 -0.163 0.000 1.143 97 T CB -0.349 68.418 68.868 -0.169 0.000 0.866 97 T HN 0.341 nan 8.240 nan 0.000 0.428 98 L N 1.077 122.125 121.223 -0.292 0.000 2.051 98 L HA -0.116 4.224 4.340 -0.000 0.000 0.214 98 L C 1.818 178.661 176.870 -0.045 0.000 1.076 98 L CA 1.915 56.605 54.840 -0.249 0.000 0.758 98 L CB -1.004 40.840 42.059 -0.357 0.000 0.890 98 L HN 0.170 nan 8.230 nan 0.000 0.433 99 F N 0.023 119.954 119.950 -0.031 0.000 2.128 99 F HA -0.079 4.448 4.527 0.000 0.000 0.295 99 F C 2.560 178.345 175.800 -0.024 0.000 1.100 99 F CA 0.960 58.952 58.000 -0.014 0.000 1.260 99 F CB -1.284 37.719 39.000 0.005 0.000 1.009 99 F HN 0.117 nan 8.300 nan 0.000 0.476 100 E N 0.387 120.676 120.200 0.147 0.000 2.331 100 E HA -0.174 4.176 4.350 -0.000 0.000 0.199 100 E C 2.457 179.081 176.600 0.041 0.000 1.008 100 E CA 0.572 57.011 56.400 0.066 0.000 0.843 100 E CB -0.416 29.299 29.700 0.025 0.000 0.761 100 E HN 0.414 nan 8.360 nan 0.000 0.507 101 L N 0.051 121.293 121.223 0.031 0.000 2.068 101 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 101 L C 2.435 179.326 176.870 0.034 0.000 1.076 101 L CA 0.623 55.472 54.840 0.014 0.000 0.753 101 L CB -0.247 41.788 42.059 -0.040 0.000 0.910 101 L HN 0.109 nan 8.230 nan 0.000 0.439 102 I N -0.059 120.545 120.570 0.057 0.000 2.127 102 I HA -0.362 3.808 4.170 -0.000 0.000 0.241 102 I C 2.487 178.636 176.117 0.053 0.000 1.075 102 I CA 1.447 62.780 61.300 0.055 0.000 1.334 102 I CB -0.331 37.716 38.000 0.079 0.000 1.040 102 I HN 0.236 nan 8.210 nan 0.000 0.405 103 L N 0.583 121.839 121.223 0.056 0.000 2.129 103 L HA -0.260 4.080 4.340 -0.000 0.000 0.212 103 L C 2.733 179.652 176.870 0.081 0.000 1.087 103 L CA 1.524 56.392 54.840 0.047 0.000 0.757 103 L CB -0.599 41.474 42.059 0.023 0.000 0.896 103 L HN 0.293 nan 8.230 nan 0.000 0.434 104 A N -0.616 122.253 122.820 0.081 0.000 1.903 104 A HA 0.013 4.333 4.320 -0.000 0.000 0.213 104 A C 2.497 180.161 177.584 0.133 0.000 1.185 104 A CA 1.106 53.220 52.037 0.129 0.000 0.628 104 A CB -0.658 18.393 19.000 0.086 0.000 0.830 104 A HN 0.345 nan 8.150 nan 0.000 0.446 105 A N 0.166 123.034 122.820 0.080 0.000 2.024 105 A HA -0.218 4.101 4.320 -0.000 0.000 0.220 105 A C 1.886 179.506 177.584 0.060 0.000 1.164 105 A CA 2.150 54.223 52.037 0.060 0.000 0.643 105 A CB -0.615 18.402 19.000 0.029 0.000 0.806 105 A HN 0.573 nan 8.150 nan 0.000 0.451 106 N N -2.285 116.460 118.700 0.075 0.000 2.405 106 N HA -0.046 4.694 4.740 -0.000 0.000 0.175 106 N C 1.284 176.857 175.510 0.105 0.000 1.051 106 N CA 0.716 53.807 53.050 0.068 0.000 0.899 106 N CB -0.282 38.237 38.487 0.054 0.000 1.000 106 N HN 0.496 nan 8.380 nan 0.000 0.451 107 Y N 0.692 120.992 120.300 0.002 0.000 2.337 107 Y HA 0.224 4.774 4.550 -0.000 0.000 0.293 107 Y C 0.756 176.659 175.900 0.004 0.000 1.123 107 Y CA 0.753 58.853 58.100 0.001 0.000 1.201 107 Y CB 0.024 38.484 38.460 0.001 0.000 1.011 107 Y HN -0.062 nan 8.280 nan 0.000 0.545 108 L N -0.209 120.974 121.223 -0.066 0.000 2.945 108 L HA 0.194 4.534 4.340 -0.000 0.000 0.171 108 L C 0.384 177.220 176.870 -0.058 0.000 1.669 108 L CA -0.475 54.290 54.840 -0.124 0.000 1.963 108 L CB -0.169 41.870 42.059 -0.034 0.000 2.719 108 L HN -0.057 nan 8.230 nan 0.000 0.570 109 N N 0.239 118.927 118.700 -0.021 0.000 2.651 109 N HA 0.291 5.031 4.740 -0.000 0.000 0.277 109 N C -1.207 174.316 175.510 0.022 0.000 1.787 109 N CA -0.051 52.999 53.050 -0.000 0.000 0.818 109 N CB 0.610 39.093 38.487 -0.006 0.000 1.316 109 N HN 0.378 nan 8.380 nan 0.000 0.503 110 I N 1.391 121.982 120.570 0.035 0.000 2.268 110 I HA 0.121 4.291 4.170 -0.000 0.000 0.290 110 I C 1.637 177.785 176.117 0.052 0.000 1.125 110 I CA -0.275 61.058 61.300 0.055 0.000 1.236 110 I CB 1.049 39.101 38.000 0.086 0.000 1.469 110 I HN 0.004 nan 8.210 nan 0.000 0.512 111 K N 4.698 125.124 120.400 0.043 0.000 2.097 111 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 111 K C 1.845 178.473 176.600 0.046 0.000 1.049 111 K CA 1.684 57.993 56.287 0.038 0.000 0.933 111 K CB 0.149 32.668 32.500 0.032 0.000 0.717 111 K HN 0.686 nan 8.250 nan 0.000 0.442 112 N N 0.977 119.713 118.700 0.060 0.000 2.309 112 N HA -0.180 4.560 4.740 -0.000 0.000 0.182 112 N C 1.748 177.320 175.510 0.103 0.000 1.018 112 N CA 0.782 53.876 53.050 0.074 0.000 0.876 112 N CB -0.294 38.208 38.487 0.026 0.000 0.972 112 N HN 0.177 nan 8.380 nan 0.000 0.434 113 L N -0.287 120.991 121.223 0.092 0.000 2.270 113 L HA 0.200 4.540 4.340 -0.000 0.000 0.210 113 L C 1.951 178.794 176.870 -0.045 0.000 1.104 113 L CA 0.609 55.407 54.840 -0.070 0.000 0.804 113 L CB -0.362 41.651 42.059 -0.078 0.000 0.937 113 L HN 0.015 nan 8.230 nan 0.000 0.450 114 L N -0.701 120.525 121.223 0.006 0.000 2.071 114 L HA -0.037 4.303 4.340 -0.000 0.000 0.201 114 L C 1.697 178.577 176.870 0.017 0.000 1.076 114 L CA 1.525 56.372 54.840 0.012 0.000 0.755 114 L CB -0.692 41.378 42.059 0.018 0.000 0.915 114 L HN 0.170 nan 8.230 nan 0.000 0.445 115 D N -1.080 119.336 120.400 0.026 0.000 2.389 115 D HA -0.152 4.487 4.640 -0.000 0.000 0.221 115 D C 1.757 178.080 176.300 0.037 0.000 0.974 115 D CA 0.735 54.754 54.000 0.032 0.000 0.923 115 D CB 0.191 41.015 40.800 0.039 0.000 0.892 115 D HN 0.195 nan 8.370 nan 0.000 0.518 116 L N -0.614 120.625 121.223 0.027 0.000 2.435 116 L HA 0.071 4.411 4.340 -0.000 0.000 0.195 116 L C 2.184 179.056 176.870 0.004 0.000 1.072 116 L CA 1.244 56.099 54.840 0.026 0.000 0.833 116 L CB -0.921 41.155 42.059 0.028 0.000 1.081 116 L HN 0.036 nan 8.230 nan 0.000 0.485 117 T N -2.676 111.864 114.554 -0.023 0.000 2.746 117 T HA -0.199 4.151 4.350 -0.000 0.000 0.267 117 T C 1.966 176.682 174.700 0.027 0.000 1.039 117 T CA 1.593 63.683 62.100 -0.016 0.000 1.142 117 T CB -1.543 67.310 68.868 -0.025 0.000 0.866 117 T HN 0.421 nan 8.240 nan 0.000 0.444 118 C N 1.309 120.626 119.300 0.030 0.000 2.453 118 C HA 0.040 4.500 4.460 -0.000 0.000 0.277 118 C C 2.901 177.917 174.990 0.043 0.000 1.262 118 C CA 0.786 59.828 59.018 0.039 0.000 1.718 118 C CB -1.276 26.477 27.740 0.022 0.000 2.031 118 C HN 0.557 nan 8.230 nan 0.000 0.480 119 Q N 0.744 120.565 119.800 0.036 0.000 2.364 119 Q HA -0.126 4.214 4.340 -0.000 0.000 0.209 119 Q C 1.937 177.964 176.000 0.045 0.000 0.977 119 Q CA 1.767 57.593 55.803 0.039 0.000 0.885 119 Q CB -0.442 28.320 28.738 0.039 0.000 0.941 119 Q HN 0.631 nan 8.270 nan 0.000 0.464 120 T N -1.198 113.383 114.554 0.043 0.000 2.809 120 T HA -0.029 4.321 4.350 -0.000 0.000 0.260 120 T C 1.618 176.360 174.700 0.070 0.000 1.039 120 T CA 1.177 63.301 62.100 0.039 0.000 1.141 120 T CB -0.080 68.794 68.868 0.011 0.000 0.869 120 T HN 0.119 nan 8.240 nan 0.000 0.437 121 V N 2.040 122.021 119.914 0.111 0.000 2.358 121 V HA -0.116 4.004 4.120 -0.000 0.000 0.246 121 V C 2.908 179.100 176.094 0.165 0.000 1.047 121 V CA 1.590 64.010 62.300 0.200 0.000 1.035 121 V CB -1.282 30.693 31.823 0.252 0.000 0.658 121 V HN 0.490 nan 8.190 nan 0.000 0.452 122 A N -0.094 122.784 122.820 0.097 0.000 2.024 122 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 122 A C 1.931 179.559 177.584 0.073 0.000 1.164 122 A CA 2.041 54.119 52.037 0.068 0.000 0.643 122 A CB -0.545 18.480 19.000 0.042 0.000 0.806 122 A HN 0.534 nan 8.150 nan 0.000 0.451 123 D N -0.865 119.577 120.400 0.071 0.000 2.277 123 D HA -0.008 4.632 4.640 -0.000 0.000 0.208 123 D C 1.851 178.191 176.300 0.067 0.000 0.962 123 D CA 0.796 54.830 54.000 0.057 0.000 0.865 123 D CB -0.243 40.582 40.800 0.042 0.000 0.939 123 D HN 0.480 nan 8.370 nan 0.000 0.510 124 M N -0.115 119.544 119.600 0.099 0.000 2.296 124 M HA -0.058 4.422 4.480 -0.000 0.000 0.265 124 M C 1.669 178.064 176.300 0.157 0.000 1.064 124 M CA 0.839 56.207 55.300 0.113 0.000 1.109 124 M CB 0.245 32.934 32.600 0.147 0.000 1.396 124 M HN 0.027 nan 8.290 nan 0.000 0.430 125 I N -0.716 119.952 120.570 0.163 0.000 2.494 125 I HA -0.068 4.102 4.170 -0.000 0.000 0.250 125 I C 0.745 176.910 176.117 0.080 0.000 1.112 125 I CA 0.521 61.901 61.300 0.134 0.000 1.438 125 I CB -0.774 37.281 38.000 0.092 0.000 1.111 125 I HN 0.099 nan 8.210 nan 0.000 0.431 126 K N 2.299 122.737 120.400 0.064 0.000 2.161 126 K HA 0.088 4.408 4.320 -0.000 0.000 0.260 126 K C 0.862 177.486 176.600 0.040 0.000 1.158 126 K CA 0.734 57.048 56.287 0.045 0.000 1.172 126 K CB -0.341 32.182 32.500 0.039 0.000 0.917 126 K HN 0.600 nan 8.250 nan 0.000 0.410 127 G N 2.434 111.257 108.800 0.038 0.000 2.705 127 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.193 127 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.193 127 G C -0.177 174.743 174.900 0.033 0.000 1.015 127 G CA -0.667 44.452 45.100 0.032 0.000 0.743 127 G HN 0.431 nan 8.290 nan 0.000 0.476 128 K N 1.543 121.969 120.400 0.043 0.000 2.138 128 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 128 K C 0.855 177.480 176.600 0.042 0.000 1.015 128 K CA 0.387 56.701 56.287 0.045 0.000 0.917 128 K CB 0.772 33.310 32.500 0.063 0.000 1.021 128 K HN 0.366 nan 8.250 nan 0.000 0.485 129 T N -2.024 112.553 114.554 0.038 0.000 2.847 129 T HA 0.181 4.531 4.350 -0.000 0.000 0.279 129 T C -1.945 172.782 174.700 0.044 0.000 0.984 129 T CA -1.895 60.226 62.100 0.034 0.000 0.988 129 T CB 1.097 69.981 68.868 0.026 0.000 1.040 129 T HN 0.183 nan 8.240 nan 0.000 0.528 130 P HA -0.081 nan 4.420 nan 0.000 0.217 130 P C 1.370 178.705 177.300 0.058 0.000 1.148 130 P CA 0.924 64.057 63.100 0.055 0.000 0.828 130 P CB 0.134 31.870 31.700 0.060 0.000 0.783 131 E N 0.264 120.493 120.200 0.048 0.000 2.016 131 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 131 E C 1.867 178.498 176.600 0.051 0.000 0.985 131 E CA 1.317 57.744 56.400 0.045 0.000 0.802 131 E CB -0.849 28.871 29.700 0.033 0.000 0.762 131 E HN 0.248 nan 8.360 nan 0.000 0.448 132 E N 0.194 120.422 120.200 0.047 0.000 2.233 132 E HA -0.213 4.137 4.350 -0.000 0.000 0.199 132 E C 1.915 178.564 176.600 0.082 0.000 1.004 132 E CA 0.954 57.384 56.400 0.050 0.000 0.819 132 E CB -0.145 29.579 29.700 0.041 0.000 0.738 132 E HN 0.322 nan 8.360 nan 0.000 0.478 133 I N 1.183 121.816 120.570 0.105 0.000 2.185 133 I HA -0.204 3.966 4.170 -0.000 0.000 0.235 133 I C 2.487 178.733 176.117 0.214 0.000 1.069 133 I CA 1.320 62.727 61.300 0.179 0.000 1.354 133 I CB -1.133 36.942 38.000 0.125 0.000 1.093 133 I HN 0.150 nan 8.210 nan 0.000 0.411 134 R N 0.389 120.966 120.500 0.128 0.000 2.285 134 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 134 R C 1.913 178.279 176.300 0.109 0.000 1.068 134 R CA 1.114 57.283 56.100 0.114 0.000 1.004 134 R CB -1.024 29.305 30.300 0.049 0.000 0.873 134 R HN 0.246 nan 8.270 nan 0.000 0.467 135 T N 1.552 116.160 114.554 0.090 0.000 2.612 135 T HA -0.133 4.217 4.350 -0.000 0.000 0.259 135 T C 1.606 176.335 174.700 0.050 0.000 1.065 135 T CA 2.105 64.239 62.100 0.057 0.000 1.167 135 T CB -0.316 68.574 68.868 0.036 0.000 0.863 135 T HN 0.570 nan 8.240 nan 0.000 0.407 136 T N -0.952 113.626 114.554 0.040 0.000 3.609 136 T HA 0.198 4.548 4.350 -0.000 0.000 0.245 136 T C 0.292 174.847 174.700 -0.242 0.000 0.980 136 T CA 0.158 62.207 62.100 -0.086 0.000 0.940 136 T CB -0.877 67.918 68.868 -0.121 0.000 1.105 136 T HN 0.276 nan 8.240 nan 0.000 0.627 137 F N -0.223 119.746 119.950 0.032 0.000 3.106 137 F HA 0.325 4.852 4.527 0.000 0.000 0.390 137 F C 0.515 176.339 175.800 0.041 0.000 1.093 137 F CA -0.978 57.057 58.000 0.058 0.000 0.996 137 F CB -0.277 38.756 39.000 0.056 0.000 1.408 137 F HN 0.290 nan 8.300 nan 0.000 0.528 138 N N 2.111 120.911 118.700 0.167 0.000 2.641 138 N HA -0.199 4.541 4.740 -0.000 0.000 0.267 138 N C -1.209 174.356 175.510 0.091 0.000 1.087 138 N CA 0.487 53.597 53.050 0.100 0.000 0.731 138 N CB -0.817 37.712 38.487 0.071 0.000 0.886 138 N HN 0.315 nan 8.380 nan 0.000 0.547 139 I N 1.391 122.006 120.570 0.075 0.000 2.389 139 I HA 0.198 4.368 4.170 -0.000 0.000 0.288 139 I C 0.322 176.436 176.117 -0.006 0.000 0.999 139 I CA -1.073 60.239 61.300 0.021 0.000 1.129 139 I CB 1.665 39.661 38.000 -0.007 0.000 1.288 139 I HN 0.225 nan 8.210 nan 0.000 0.444 140 K N 4.557 124.942 120.400 -0.025 0.000 2.349 140 K HA 0.154 4.474 4.320 -0.000 0.000 0.289 140 K C 0.097 176.654 176.600 -0.071 0.000 1.064 140 K CA -0.477 55.789 56.287 -0.034 0.000 0.947 140 K CB 0.558 33.038 32.500 -0.032 0.000 1.007 140 K HN 0.468 nan 8.250 nan 0.000 0.478 141 N N 3.897 122.563 118.700 -0.057 0.000 2.440 141 N HA -0.101 4.639 4.740 -0.000 0.000 0.265 141 N C -0.620 174.828 175.510 -0.105 0.000 1.239 141 N CA 0.178 53.174 53.050 -0.090 0.000 0.909 141 N CB 0.626 39.112 38.487 -0.001 0.000 1.066 141 N HN 0.843 nan 8.380 nan 0.000 0.474 142 D N 3.361 123.627 120.400 -0.224 0.000 2.571 142 D HA 0.055 4.695 4.640 -0.000 0.000 0.239 142 D C -0.282 175.950 176.300 -0.113 0.000 1.267 142 D CA -0.354 53.552 54.000 -0.156 0.000 0.823 142 D CB -1.019 39.687 40.800 -0.156 0.000 1.056 142 D HN 0.277 nan 8.370 nan 0.000 0.494 143 F N 2.418 122.358 119.950 -0.016 0.000 2.445 143 F HA 0.161 4.688 4.527 -0.000 0.000 0.359 143 F C 1.665 177.456 175.800 -0.016 0.000 1.101 143 F CA -0.764 57.225 58.000 -0.018 0.000 1.177 143 F CB 1.071 40.058 39.000 -0.022 0.000 1.110 143 F HN -0.175 nan 8.300 nan 0.000 0.522 144 T N 1.794 116.461 114.554 0.189 0.000 2.932 144 T HA 0.066 4.416 4.350 -0.000 0.000 0.312 144 T C -1.841 172.901 174.700 0.071 0.000 1.071 144 T CA -1.458 60.699 62.100 0.095 0.000 1.128 144 T CB 1.192 70.097 68.868 0.061 0.000 0.984 144 T HN 0.311 nan 8.240 nan 0.000 0.549 145 P HA -0.017 nan 4.420 nan 0.000 0.222 145 P C 1.123 178.401 177.300 -0.036 0.000 1.147 145 P CA 0.789 63.890 63.100 0.002 0.000 0.790 145 P CB 0.087 31.787 31.700 0.001 0.000 0.780 146 E N 0.070 120.255 120.200 -0.025 0.000 2.047 146 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 146 E C 1.948 178.501 176.600 -0.078 0.000 0.987 146 E CA 1.190 57.565 56.400 -0.042 0.000 0.799 146 E CB -0.686 29.003 29.700 -0.019 0.000 0.752 146 E HN 0.393 nan 8.360 nan 0.000 0.449 147 E N 0.515 120.675 120.200 -0.067 0.000 2.038 147 E HA -0.255 4.095 4.350 -0.000 0.000 0.195 147 E C 2.154 178.551 176.600 -0.339 0.000 1.000 147 E CA 1.277 57.599 56.400 -0.130 0.000 0.803 147 E CB -0.119 29.583 29.700 0.004 0.000 0.750 147 E HN 0.278 nan 8.360 nan 0.000 0.448 148 E N 0.803 120.772 120.200 -0.384 0.000 2.130 148 E HA -0.270 4.080 4.350 -0.000 0.000 0.196 148 E C 2.071 178.472 176.600 -0.332 0.000 0.998 148 E CA 1.256 57.353 56.400 -0.505 0.000 0.806 148 E CB 0.072 29.626 29.700 -0.243 0.000 0.738 148 E HN 0.212 nan 8.360 nan 0.000 0.459 149 E N 0.155 120.219 120.200 -0.226 0.000 2.047 149 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 149 E C 2.061 178.516 176.600 -0.242 0.000 0.987 149 E CA 0.845 57.119 56.400 -0.209 0.000 0.799 149 E CB 0.011 29.623 29.700 -0.146 0.000 0.752 149 E HN 0.278 nan 8.360 nan 0.000 0.449 150 E N -0.029 120.050 120.200 -0.201 0.000 2.085 150 E HA -0.176 4.174 4.350 -0.000 0.000 0.194 150 E C 2.128 178.609 176.600 -0.200 0.000 0.994 150 E CA 1.287 57.584 56.400 -0.173 0.000 0.801 150 E CB 0.199 29.832 29.700 -0.111 0.000 0.743 150 E HN 0.139 nan 8.360 nan 0.000 0.453 151 V N 0.742 120.511 119.914 -0.242 0.000 2.307 151 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 151 V C 2.528 178.489 176.094 -0.222 0.000 1.045 151 V CA 1.933 64.101 62.300 -0.221 0.000 1.024 151 V CB -0.540 31.092 31.823 -0.319 0.000 0.651 151 V HN 0.220 nan 8.190 nan 0.000 0.449 152 R N -0.117 120.220 120.500 -0.271 0.000 2.091 152 R HA -0.207 4.133 4.340 -0.000 0.000 0.238 152 R C 2.509 178.573 176.300 -0.393 0.000 1.136 152 R CA 1.788 57.723 56.100 -0.275 0.000 0.959 152 R CB -0.176 29.967 30.300 -0.262 0.000 0.856 152 R HN 0.313 nan 8.270 nan 0.000 0.437 153 R N 0.499 120.699 120.500 -0.500 0.000 2.083 153 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 153 R C 2.147 178.153 176.300 -0.489 0.000 1.137 153 R CA 2.110 57.736 56.100 -0.791 0.000 0.951 153 R CB -0.166 29.707 30.300 -0.711 0.000 0.851 153 R HN 0.371 nan 8.270 nan 0.000 0.434 154 E N -0.245 119.783 120.200 -0.286 0.000 2.058 154 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 154 E C 1.700 178.167 176.600 -0.222 0.000 0.997 154 E CA 1.293 57.544 56.400 -0.249 0.000 0.801 154 E CB -0.116 29.565 29.700 -0.031 0.000 0.746 154 E HN 0.299 nan 8.360 nan 0.000 0.450 155 N N 0.465 119.088 118.700 -0.127 0.000 2.166 155 N HA -0.161 4.579 4.740 -0.000 0.000 0.186 155 N C 1.489 176.961 175.510 -0.064 0.000 1.019 155 N CA 1.209 54.228 53.050 -0.051 0.000 0.856 155 N CB -0.019 38.434 38.487 -0.057 0.000 0.993 155 N HN 0.209 nan 8.380 nan 0.000 0.426 156 Q N -2.225 117.492 119.800 -0.140 0.000 2.350 156 Q HA 0.122 4.462 4.340 -0.000 0.000 0.225 156 Q C 1.014 177.091 176.000 0.129 0.000 0.878 156 Q CA 0.061 55.831 55.803 -0.054 0.000 0.935 156 Q CB 0.406 29.071 28.738 -0.121 0.000 1.099 156 Q HN 0.334 nan 8.270 nan 0.000 0.527 157 W N -1.147 120.074 121.300 -0.131 0.000 2.777 157 W HA 0.435 5.095 4.660 -0.000 0.000 0.260 157 W C 1.688 178.085 176.519 -0.203 0.000 1.194 157 W CA 0.570 57.829 57.345 -0.143 0.000 1.447 157 W CB -0.383 28.989 29.460 -0.146 0.000 1.009 157 W HN 0.110 nan 8.180 nan 0.000 0.613 158 A N -0.697 122.048 122.820 -0.125 0.000 1.944 158 A HA 0.268 4.588 4.320 -0.000 0.000 0.209 158 A C 0.251 177.650 177.584 -0.309 0.000 1.328 158 A CA 0.467 52.237 52.037 -0.444 0.000 0.693 158 A CB -0.751 17.588 19.000 -1.101 0.000 0.994 158 A HN -0.007 nan 8.150 nan 0.000 0.485 159 F N 0.598 120.579 119.950 0.051 0.000 2.307 159 F HA 0.655 5.182 4.527 -0.000 0.000 0.369 159 F C 0.120 175.933 175.800 0.023 0.000 1.076 159 F CA -0.416 57.602 58.000 0.029 0.000 1.149 159 F CB 0.849 39.858 39.000 0.016 0.000 1.410 159 F HN 0.293 nan 8.300 nan 0.000 0.481 160 E N 0.000 120.306 120.200 0.176 0.000 2.725 160 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 160 E CA 0.000 56.468 56.400 0.113 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