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 2p1q_1_A DATA FIRST_RESID 5 DATA SEQUENCE KIVLKSSDGE SFEVEEAVAL ESQTIAHMVX XXXXDNGVPL PNVTSKILAK DATA SEQUENCE VIEYCKRHXX XXXXXXXXXX XXXXXXXXXX XXXXXFMKID 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 0.000 176.615 176.600 0.025 0.000 0.988 5 K CA 0.000 56.300 56.287 0.021 0.000 0.838 5 K CB 0.000 32.510 32.500 0.016 0.000 1.064 6 I N 2.551 123.141 120.570 0.033 0.000 2.465 6 I HA 0.273 4.443 4.170 -0.000 0.000 0.291 6 I C -0.335 175.815 176.117 0.055 0.000 1.014 6 I CA -1.224 60.099 61.300 0.037 0.000 1.093 6 I CB 2.403 40.422 38.000 0.031 0.000 1.267 6 I HN -0.284 nan 8.210 nan 0.000 0.431 7 V N 7.145 127.092 119.914 0.056 0.000 2.383 7 V HA 0.380 4.500 4.120 -0.000 0.000 0.275 7 V C 0.084 176.232 176.094 0.090 0.000 1.036 7 V CA -0.466 61.882 62.300 0.080 0.000 0.889 7 V CB 1.258 33.119 31.823 0.064 0.000 0.985 7 V HN 0.449 nan 8.190 nan 0.000 0.459 8 L N 5.279 126.582 121.223 0.134 0.000 2.309 8 L HA 0.590 4.929 4.340 -0.000 0.000 0.282 8 L C -0.016 176.968 176.870 0.190 0.000 1.036 8 L CA -0.603 54.311 54.840 0.123 0.000 0.806 8 L CB 1.514 43.617 42.059 0.072 0.000 1.220 8 L HN 0.517 nan 8.230 nan 0.000 0.429 9 K N 1.894 122.378 120.400 0.141 0.000 2.307 9 K HA 0.338 4.658 4.320 -0.000 0.000 0.263 9 K C -0.124 176.559 176.600 0.138 0.000 0.973 9 K CA -0.371 56.013 56.287 0.162 0.000 0.846 9 K CB 1.954 34.518 32.500 0.108 0.000 1.100 9 K HN 0.719 nan 8.250 nan 0.000 0.438 10 S N 0.918 116.729 115.700 0.185 0.000 2.634 10 S HA 0.009 4.479 4.470 -0.000 0.000 0.261 10 S C 1.315 175.968 174.600 0.089 0.000 1.271 10 S CA -0.029 58.242 58.200 0.118 0.000 0.985 10 S CB 1.221 64.528 63.200 0.179 0.000 0.968 10 S HN 0.624 nan 8.310 nan 0.000 0.568 11 S N -0.403 115.328 115.700 0.052 0.000 2.507 11 S HA -0.052 4.418 4.470 -0.000 0.000 0.235 11 S C 0.677 175.300 174.600 0.038 0.000 0.988 11 S CA 0.710 58.928 58.200 0.030 0.000 0.944 11 S CB -0.532 62.663 63.200 -0.007 0.000 0.762 11 S HN 0.746 nan 8.310 nan 0.000 0.526 12 D N 1.364 121.802 120.400 0.062 0.000 2.340 12 D HA 0.199 4.839 4.640 -0.000 0.000 0.220 12 D C 1.389 177.727 176.300 0.062 0.000 1.039 12 D CA 0.757 54.793 54.000 0.060 0.000 0.866 12 D CB 0.008 40.853 40.800 0.074 0.000 0.913 12 D HN 0.618 nan 8.370 nan 0.000 0.523 13 G N 1.707 110.551 108.800 0.074 0.000 2.147 13 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 13 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 13 G C -0.027 174.915 174.900 0.070 0.000 1.005 13 G CA -0.087 45.052 45.100 0.066 0.000 0.713 13 G HN 0.343 nan 8.290 nan 0.000 0.515 14 E N 0.341 120.606 120.200 0.108 0.000 2.191 14 E HA 0.539 4.889 4.350 -0.000 0.000 0.278 14 E C -0.276 176.396 176.600 0.121 0.000 0.972 14 E CA -0.440 56.001 56.400 0.068 0.000 0.804 14 E CB 1.400 31.125 29.700 0.042 0.000 1.110 14 E HN 0.141 nan 8.360 nan 0.000 0.394 15 S N 2.103 117.805 115.700 0.003 0.000 2.508 15 S HA 0.446 4.916 4.470 -0.000 0.000 0.284 15 S C -0.872 173.676 174.600 -0.086 0.000 1.192 15 S CA -0.548 57.688 58.200 0.060 0.000 1.070 15 S CB 0.269 63.484 63.200 0.026 0.000 1.004 15 S HN 0.260 nan 8.310 nan 0.000 0.493 16 F N 1.589 121.555 119.950 0.027 0.000 2.482 16 F HA 0.398 4.925 4.527 -0.000 0.000 0.331 16 F C 0.514 176.330 175.800 0.026 0.000 1.115 16 F CA -0.725 57.292 58.000 0.029 0.000 0.955 16 F CB 1.436 40.458 39.000 0.037 0.000 1.136 16 F HN 0.467 nan 8.300 nan 0.000 0.452 17 E N 3.337 123.631 120.200 0.158 0.000 2.129 17 E HA 0.585 4.934 4.350 -0.000 0.000 0.268 17 E C -1.457 175.208 176.600 0.109 0.000 0.900 17 E CA -0.620 55.844 56.400 0.107 0.000 0.755 17 E CB 1.566 31.298 29.700 0.053 0.000 1.117 17 E HN 0.528 nan 8.360 nan 0.000 0.410 18 V N 0.791 120.762 119.914 0.096 0.000 2.914 18 V HA 0.509 4.629 4.120 -0.000 0.000 0.314 18 V C -0.207 175.918 176.094 0.052 0.000 1.084 18 V CA -1.056 61.291 62.300 0.080 0.000 0.963 18 V CB 1.772 33.645 31.823 0.084 0.000 1.025 18 V HN 0.619 nan 8.190 nan 0.000 0.432 19 E N 1.454 121.679 120.200 0.042 0.000 2.413 19 E HA 0.017 4.367 4.350 -0.000 0.000 0.263 19 E C 0.853 177.469 176.600 0.026 0.000 1.015 19 E CA 0.622 57.039 56.400 0.029 0.000 0.916 19 E CB 1.117 30.830 29.700 0.022 0.000 0.947 19 E HN 0.924 nan 8.360 nan 0.000 0.440 20 E N 2.781 122.993 120.200 0.020 0.000 2.086 20 E HA -0.322 4.028 4.350 -0.000 0.000 0.200 20 E C 1.803 178.412 176.600 0.016 0.000 1.012 20 E CA 1.592 58.002 56.400 0.017 0.000 0.812 20 E CB -0.042 29.665 29.700 0.012 0.000 0.743 20 E HN 0.641 nan 8.360 nan 0.000 0.453 21 A N 0.350 123.178 122.820 0.014 0.000 1.972 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 21 A C 2.374 179.969 177.584 0.018 0.000 1.169 21 A CA 1.459 53.504 52.037 0.013 0.000 0.635 21 A CB -0.496 18.510 19.000 0.009 0.000 0.810 21 A HN 0.242 nan 8.150 nan 0.000 0.446 22 V N -0.276 119.651 119.914 0.022 0.000 2.270 22 V HA -0.221 3.899 4.120 -0.000 0.000 0.245 22 V C 3.067 179.179 176.094 0.030 0.000 1.043 22 V CA 1.884 64.202 62.300 0.030 0.000 1.014 22 V CB -1.263 30.582 31.823 0.036 0.000 0.645 22 V HN 0.601 nan 8.190 nan 0.000 0.447 23 A N -0.299 122.537 122.820 0.026 0.000 1.940 23 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 23 A C 2.104 179.694 177.584 0.010 0.000 1.176 23 A CA 1.676 53.724 52.037 0.018 0.000 0.631 23 A CB -0.578 18.434 19.000 0.020 0.000 0.814 23 A HN 0.524 nan 8.150 nan 0.000 0.446 24 L N -0.305 120.926 121.223 0.012 0.000 2.610 24 L HA -0.033 4.307 4.340 -0.000 0.000 0.232 24 L C 1.881 178.757 176.870 0.010 0.000 1.149 24 L CA 0.224 55.069 54.840 0.009 0.000 0.872 24 L CB -0.402 41.663 42.059 0.009 0.000 0.992 24 L HN 0.345 nan 8.230 nan 0.000 0.447 25 E N 0.026 120.236 120.200 0.016 0.000 2.268 25 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 25 E C 1.082 177.687 176.600 0.008 0.000 0.995 25 E CA 0.365 56.779 56.400 0.023 0.000 0.836 25 E CB 0.132 29.860 29.700 0.046 0.000 0.763 25 E HN 0.196 nan 8.360 nan 0.000 0.491 26 S N 0.571 116.268 115.700 -0.006 0.000 2.452 26 S HA 0.112 4.582 4.470 -0.000 0.000 0.284 26 S C 0.947 175.526 174.600 -0.034 0.000 1.171 26 S CA -0.452 57.728 58.200 -0.033 0.000 1.064 26 S CB 1.051 64.221 63.200 -0.050 0.000 0.967 26 S HN 0.013 nan 8.310 nan 0.000 0.484 27 Q N 2.871 122.646 119.800 -0.042 0.000 2.167 27 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 27 Q C 1.754 177.734 176.000 -0.034 0.000 0.970 27 Q CA 1.735 57.520 55.803 -0.031 0.000 0.855 27 Q CB -0.327 28.387 28.738 -0.040 0.000 0.911 27 Q HN 0.778 nan 8.270 nan 0.000 0.438 28 T N 1.507 116.007 114.554 -0.089 0.000 2.674 28 T HA -0.127 4.222 4.350 -0.000 0.000 0.265 28 T C 1.920 176.580 174.700 -0.066 0.000 1.039 28 T CA 1.099 63.127 62.100 -0.121 0.000 1.150 28 T CB -0.215 68.480 68.868 -0.289 0.000 0.864 28 T HN 0.189 nan 8.240 nan 0.000 0.427 29 I N 1.503 122.028 120.570 -0.075 0.000 2.226 29 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 29 I C 2.940 179.054 176.117 -0.005 0.000 1.100 29 I CA 1.045 62.323 61.300 -0.037 0.000 1.374 29 I CB -0.566 37.415 38.000 -0.033 0.000 1.057 29 I HN 0.186 nan 8.210 nan 0.000 0.413 30 A N 0.027 122.850 122.820 0.005 0.000 1.903 30 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 30 A C 2.371 179.979 177.584 0.040 0.000 1.191 30 A CA 2.151 54.201 52.037 0.021 0.000 0.638 30 A CB -1.145 17.871 19.000 0.026 0.000 0.823 30 A HN 0.554 nan 8.150 nan 0.000 0.451 31 H N -1.109 117.938 119.070 -0.038 0.000 2.363 31 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 31 H C 2.109 177.421 175.328 -0.026 0.000 1.074 31 H CA 1.709 57.738 56.048 -0.032 0.000 1.354 31 H CB -0.080 29.659 29.762 -0.039 0.000 1.397 31 H HN 0.499 nan 8.280 nan 0.000 0.516 32 M N 0.302 119.898 119.600 -0.006 0.000 2.086 32 M HA -0.110 4.370 4.480 -0.000 0.000 0.261 32 M C 1.395 177.661 176.300 -0.058 0.000 1.067 32 M CA 0.718 55.995 55.300 -0.039 0.000 1.116 32 M CB 0.002 32.600 32.600 -0.003 0.000 1.348 32 M HN -0.079 nan 8.290 nan 0.000 0.407 40 N N 0.611 119.320 118.700 0.015 0.000 2.424 40 N HA 0.271 5.011 4.740 -0.000 0.000 0.178 40 N C 0.636 176.162 175.510 0.026 0.000 1.060 40 N CA 0.857 53.917 53.050 0.018 0.000 0.901 40 N CB 0.747 39.243 38.487 0.016 0.000 0.979 40 N HN 0.596 nan 8.380 nan 0.000 0.451 41 G N -1.302 107.515 108.800 0.029 0.000 2.306 41 G HA2 0.019 3.979 3.960 -0.000 0.000 0.340 41 G HA3 0.019 3.979 3.960 -0.000 0.000 0.340 41 G C -1.513 173.411 174.900 0.040 0.000 1.630 41 G CA -0.940 44.184 45.100 0.041 0.000 0.937 41 G HN -0.083 nan 8.290 nan 0.000 0.693 42 V N 3.126 123.066 119.914 0.045 0.000 2.353 42 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 42 V C -1.725 174.402 176.094 0.056 0.000 1.049 42 V CA -1.252 61.072 62.300 0.040 0.000 0.896 42 V CB 1.045 32.886 31.823 0.030 0.000 1.025 42 V HN 0.587 nan 8.190 nan 0.000 0.475 43 P HA 0.300 nan 4.420 nan 0.000 0.276 43 P C -0.599 176.758 177.300 0.096 0.000 1.230 43 P CA -0.079 63.064 63.100 0.071 0.000 0.776 43 P CB 0.642 32.378 31.700 0.061 0.000 0.888 44 L N 5.508 126.798 121.223 0.111 0.000 2.502 44 L HA 0.291 4.631 4.340 -0.000 0.000 0.247 44 L C -1.457 175.485 176.870 0.121 0.000 1.180 44 L CA -1.555 53.393 54.840 0.180 0.000 0.956 44 L CB 1.733 43.896 42.059 0.173 0.000 1.282 44 L HN 0.239 nan 8.230 nan 0.000 0.470 45 P HA -0.076 nan 4.420 nan 0.000 0.226 45 P C 0.401 177.629 177.300 -0.121 0.000 1.153 45 P CA 1.024 64.122 63.100 -0.003 0.000 0.777 45 P CB 0.313 32.019 31.700 0.010 0.000 0.794 46 N N -0.659 117.848 118.700 -0.321 0.000 2.235 46 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 46 N C -0.350 174.905 175.510 -0.425 0.000 1.122 46 N CA 0.083 52.797 53.050 -0.561 0.000 0.845 46 N CB 0.806 38.608 38.487 -1.142 0.000 1.004 46 N HN 0.032 nan 8.380 nan 0.000 0.499 47 V N 0.456 120.259 119.914 -0.185 0.000 2.482 47 V HA 0.253 4.373 4.120 -0.000 0.000 0.295 47 V C 0.422 176.498 176.094 -0.031 0.000 1.026 47 V CA -0.797 61.468 62.300 -0.059 0.000 0.856 47 V CB 1.871 33.729 31.823 0.058 0.000 1.001 47 V HN -0.059 nan 8.190 nan 0.000 0.424 48 T N 2.782 117.319 114.554 -0.029 0.000 2.860 48 T HA 0.107 4.457 4.350 -0.000 0.000 0.299 48 T C 1.488 176.196 174.700 0.013 0.000 1.045 48 T CA 0.338 62.438 62.100 0.000 0.000 1.071 48 T CB 1.156 70.022 68.868 -0.004 0.000 0.985 48 T HN 0.806 nan 8.240 nan 0.000 0.537 49 S N 1.958 117.709 115.700 0.085 0.000 2.370 49 S HA -0.118 4.352 4.470 -0.000 0.000 0.226 49 S C 2.005 176.698 174.600 0.154 0.000 1.033 49 S CA 1.294 59.610 58.200 0.194 0.000 1.011 49 S CB -0.234 63.151 63.200 0.309 0.000 0.852 49 S HN 0.715 nan 8.310 nan 0.000 0.457 50 K N 0.595 121.055 120.400 0.101 0.000 2.044 50 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 50 K C 1.779 178.404 176.600 0.042 0.000 1.049 50 K CA 1.639 57.970 56.287 0.074 0.000 0.927 50 K CB -0.232 32.290 32.500 0.037 0.000 0.713 50 K HN 0.202 nan 8.250 nan 0.000 0.443 51 I N 0.706 121.281 120.570 0.008 0.000 2.480 51 I HA -0.147 4.023 4.170 -0.000 0.000 0.251 51 I C 1.999 178.094 176.117 -0.037 0.000 1.124 51 I CA 0.396 61.691 61.300 -0.009 0.000 1.444 51 I CB -0.263 37.730 38.000 -0.012 0.000 1.098 51 I HN 0.186 nan 8.210 nan 0.000 0.428 52 L N 0.885 122.038 121.223 -0.116 0.000 2.042 52 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 52 L C 2.567 179.262 176.870 -0.293 0.000 1.076 52 L CA 2.134 56.804 54.840 -0.283 0.000 0.749 52 L CB -1.016 40.691 42.059 -0.586 0.000 0.893 52 L HN 0.252 nan 8.230 nan 0.000 0.432 53 A N -0.500 122.226 122.820 -0.157 0.000 1.873 53 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 53 A C 2.432 180.090 177.584 0.124 0.000 1.193 53 A CA 2.400 54.503 52.037 0.111 0.000 0.629 53 A CB -0.730 18.421 19.000 0.252 0.000 0.826 53 A HN 0.480 nan 8.150 nan 0.000 0.447 54 K N -0.595 119.875 120.400 0.116 0.000 2.026 54 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 54 K C 1.746 178.530 176.600 0.306 0.000 1.048 54 K CA 1.638 58.049 56.287 0.206 0.000 0.929 54 K CB -0.443 32.111 32.500 0.090 0.000 0.713 54 K HN 0.179 nan 8.250 nan 0.000 0.439 55 V N 1.293 121.306 119.914 0.166 0.000 2.287 55 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 55 V C 2.243 178.430 176.094 0.155 0.000 1.053 55 V CA 2.069 64.454 62.300 0.141 0.000 1.027 55 V CB -0.403 31.438 31.823 0.030 0.000 0.646 55 V HN 0.342 nan 8.190 nan 0.000 0.447 56 I N -0.242 120.383 120.570 0.092 0.000 2.226 56 I HA -0.259 3.911 4.170 -0.000 0.000 0.245 56 I C 2.547 178.743 176.117 0.131 0.000 1.100 56 I CA 1.658 63.015 61.300 0.094 0.000 1.374 56 I CB -0.504 37.539 38.000 0.072 0.000 1.057 56 I HN 0.411 nan 8.210 nan 0.000 0.413 57 E N 0.144 120.450 120.200 0.176 0.000 2.070 57 E HA -0.315 4.035 4.350 -0.000 0.000 0.197 57 E C 2.111 178.755 176.600 0.073 0.000 1.004 57 E CA 2.018 58.516 56.400 0.164 0.000 0.805 57 E CB -0.406 29.466 29.700 0.286 0.000 0.744 57 E HN 0.542 nan 8.360 nan 0.000 0.451 58 Y N 0.959 121.218 120.300 -0.068 0.000 2.114 58 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 58 Y C 2.393 178.256 175.900 -0.062 0.000 1.143 58 Y CA 1.620 59.554 58.100 -0.276 0.000 1.135 58 Y CB -0.377 37.865 38.460 -0.363 0.000 0.980 58 Y HN 0.057 nan 8.280 nan 0.000 0.499 59 C N 0.857 120.262 119.300 0.175 0.000 2.435 59 C HA -0.126 4.334 4.460 -0.000 0.000 0.279 59 C C 2.539 177.535 174.990 0.010 0.000 1.321 59 C CA 1.294 60.376 59.018 0.106 0.000 1.752 59 C CB -0.988 26.831 27.740 0.132 0.000 1.959 59 C HN 0.547 nan 8.230 nan 0.000 0.500 60 K N 0.576 120.980 120.400 0.006 0.000 2.026 60 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 60 K C 2.391 178.948 176.600 -0.073 0.000 1.048 60 K CA 1.117 57.396 56.287 -0.014 0.000 0.929 60 K CB -0.272 32.234 32.500 0.010 0.000 0.713 60 K HN 0.396 nan 8.250 nan 0.000 0.439 61 R N 0.701 121.123 120.500 -0.131 0.000 2.073 61 R HA -0.087 4.253 4.340 -0.000 0.000 0.234 61 R C 0.601 176.702 176.300 -0.332 0.000 1.134 61 R CA 1.347 57.309 56.100 -0.230 0.000 0.952 61 R CB -0.106 30.015 30.300 -0.298 0.000 0.850 61 R HN 0.278 nan 8.270 nan 0.000 0.433 91 M N 1.305 120.957 119.600 0.088 0.000 2.561 91 M HA 0.181 4.661 4.480 -0.000 0.000 0.238 91 M C 0.520 176.796 176.300 -0.041 0.000 1.131 91 M CA 0.593 55.885 55.300 -0.012 0.000 1.046 91 M CB -0.789 31.872 32.600 0.102 0.000 1.532 91 M HN 0.026 nan 8.290 nan 0.000 0.497 92 K N 2.797 123.182 120.400 -0.025 0.000 2.199 92 K HA 0.178 4.498 4.320 -0.000 0.000 0.226 92 K C -0.397 176.159 176.600 -0.074 0.000 1.237 92 K CA 0.043 56.312 56.287 -0.029 0.000 1.170 92 K CB -0.617 31.883 32.500 -0.000 0.000 1.418 92 K HN 0.353 nan 8.250 nan 0.000 0.255 93 I N -1.856 118.656 120.570 -0.097 0.000 3.042 93 I HA 0.433 4.603 4.170 -0.000 0.000 0.310 93 I C -0.349 175.705 176.117 -0.106 0.000 1.117 93 I CA -1.422 59.805 61.300 -0.120 0.000 1.003 93 I CB 1.626 39.519 38.000 -0.179 0.000 1.228 93 I HN 0.066 nan 8.210 nan 0.000 0.443 94 D N 1.612 121.942 120.400 -0.117 0.000 2.411 94 D HA 0.063 4.703 4.640 -0.000 0.000 0.251 94 D C 0.729 176.907 176.300 -0.203 0.000 1.201 94 D CA -0.248 53.668 54.000 -0.139 0.000 0.996 94 D CB 0.867 41.588 40.800 -0.131 0.000 1.101 94 D HN 0.853 nan 8.370 nan 0.000 0.504 95 Q N 0.023 119.650 119.800 -0.289 0.000 2.020 95 Q HA -0.199 4.141 4.340 -0.000 0.000 0.202 95 Q C 1.977 177.533 176.000 -0.741 0.000 0.982 95 Q CA 2.223 57.700 55.803 -0.543 0.000 0.838 95 Q CB -0.496 27.871 28.738 -0.619 0.000 0.899 95 Q HN 0.605 nan 8.270 nan 0.000 0.423 96 A N -0.029 122.484 122.820 -0.511 0.000 1.865 96 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 96 A C 2.319 179.791 177.584 -0.187 0.000 1.191 96 A CA 2.110 53.931 52.037 -0.359 0.000 0.623 96 A CB -1.305 17.565 19.000 -0.217 0.000 0.826 96 A HN 0.540 nan 8.150 nan 0.000 0.444 97 T N 0.059 114.521 114.554 -0.152 0.000 2.720 97 T HA -0.171 4.178 4.350 -0.000 0.000 0.268 97 T C 1.837 176.502 174.700 -0.058 0.000 1.037 97 T CA 1.607 63.651 62.100 -0.094 0.000 1.144 97 T CB -0.427 68.378 68.868 -0.105 0.000 0.864 97 T HN 0.357 nan 8.240 nan 0.000 0.444 98 L N 0.472 121.658 121.223 -0.062 0.000 2.042 98 L HA -0.035 4.305 4.340 -0.000 0.000 0.210 98 L C 1.895 178.896 176.870 0.219 0.000 1.076 98 L CA 1.834 56.702 54.840 0.046 0.000 0.749 98 L CB -0.784 41.312 42.059 0.061 0.000 0.893 98 L HN 0.133 nan 8.230 nan 0.000 0.432 99 F N 0.134 120.021 119.950 -0.105 0.000 2.259 99 F HA -0.079 4.448 4.527 -0.000 0.000 0.298 99 F C 2.622 178.381 175.800 -0.069 0.000 1.088 99 F CA 1.184 59.128 58.000 -0.092 0.000 1.358 99 F CB -0.990 37.943 39.000 -0.112 0.000 1.040 99 F HN 0.288 nan 8.300 nan 0.000 0.505 100 E N 0.212 120.487 120.200 0.125 0.000 2.106 100 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 100 E C 2.426 179.042 176.600 0.025 0.000 0.984 100 E CA 0.510 56.938 56.400 0.045 0.000 0.806 100 E CB -0.133 29.573 29.700 0.009 0.000 0.750 100 E HN 0.308 nan 8.360 nan 0.000 0.458 101 L N 1.066 122.304 121.223 0.024 0.000 2.027 101 L HA -0.180 4.160 4.340 -0.000 0.000 0.206 101 L C 2.283 179.153 176.870 0.001 0.000 1.074 101 L CA 0.847 55.690 54.840 0.005 0.000 0.745 101 L CB -0.309 41.741 42.059 -0.015 0.000 0.898 101 L HN 0.290 nan 8.230 nan 0.000 0.433 102 I N -0.498 120.075 120.570 0.005 0.000 2.226 102 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 102 I C 2.565 178.674 176.117 -0.013 0.000 1.100 102 I CA 1.459 62.748 61.300 -0.019 0.000 1.374 102 I CB -1.302 36.669 38.000 -0.048 0.000 1.057 102 I HN 0.302 nan 8.210 nan 0.000 0.413 103 L N 1.197 122.417 121.223 -0.005 0.000 2.046 103 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 103 L C 3.011 179.909 176.870 0.047 0.000 1.077 103 L CA 1.471 56.314 54.840 0.004 0.000 0.747 103 L CB -0.758 41.293 42.059 -0.013 0.000 0.896 103 L HN 0.248 nan 8.230 nan 0.000 0.432 104 A N 0.097 122.945 122.820 0.046 0.000 1.873 104 A HA -0.129 4.191 4.320 -0.000 0.000 0.215 104 A C 2.565 180.202 177.584 0.089 0.000 1.186 104 A CA 1.627 53.725 52.037 0.101 0.000 0.616 104 A CB -0.690 18.343 19.000 0.055 0.000 0.823 104 A HN 0.386 nan 8.150 nan 0.000 0.442 105 A N 0.285 123.114 122.820 0.015 0.000 1.908 105 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 105 A C 1.983 179.558 177.584 -0.015 0.000 1.181 105 A CA 2.281 54.299 52.037 -0.032 0.000 0.627 105 A CB -0.814 18.139 19.000 -0.079 0.000 0.818 105 A HN 0.628 nan 8.150 nan 0.000 0.445 106 N N -1.470 117.236 118.700 0.010 0.000 2.058 106 N HA -0.221 4.519 4.740 -0.000 0.000 0.191 106 N C 1.663 177.203 175.510 0.051 0.000 1.037 106 N CA 2.045 55.105 53.050 0.017 0.000 0.848 106 N CB -0.498 37.999 38.487 0.018 0.000 1.021 106 N HN 0.521 nan 8.380 nan 0.000 0.422 107 Y N 0.753 121.031 120.300 -0.037 0.000 2.165 107 Y HA -0.046 4.504 4.550 -0.000 0.000 0.286 107 Y C 1.676 177.560 175.900 -0.027 0.000 1.155 107 Y CA 1.554 59.637 58.100 -0.030 0.000 1.164 107 Y CB -0.354 38.090 38.460 -0.027 0.000 0.978 107 Y HN 0.142 nan 8.280 nan 0.000 0.513 108 L N 0.489 121.607 121.223 -0.174 0.000 2.492 108 L HA -0.048 4.292 4.340 -0.000 0.000 0.223 108 L C 0.674 177.449 176.870 -0.159 0.000 1.132 108 L CA 0.806 55.492 54.840 -0.258 0.000 0.850 108 L CB -0.614 41.378 42.059 -0.113 0.000 0.966 108 L HN 0.284 nan 8.230 nan 0.000 0.454 109 N N 1.434 120.070 118.700 -0.106 0.000 2.671 109 N HA -0.223 4.516 4.740 -0.000 0.000 0.261 109 N C -0.690 174.783 175.510 -0.062 0.000 1.053 109 N CA 0.462 53.466 53.050 -0.077 0.000 0.732 109 N CB -1.157 37.279 38.487 -0.085 0.000 0.887 109 N HN 0.311 nan 8.380 nan 0.000 0.546 110 I N 1.321 121.855 120.570 -0.059 0.000 2.337 110 I HA 0.111 4.281 4.170 -0.000 0.000 0.285 110 I C 1.540 177.621 176.117 -0.059 0.000 1.041 110 I CA -0.606 60.663 61.300 -0.051 0.000 1.199 110 I CB 1.346 39.310 38.000 -0.060 0.000 1.370 110 I HN 0.197 nan 8.210 nan 0.000 0.470 111 K N 4.898 125.277 120.400 -0.036 0.000 2.057 111 K HA -0.191 4.129 4.320 -0.000 0.000 0.207 111 K C 1.703 178.281 176.600 -0.036 0.000 1.049 111 K CA 1.944 58.211 56.287 -0.033 0.000 0.931 111 K CB 0.132 32.621 32.500 -0.018 0.000 0.714 111 K HN 0.741 nan 8.250 nan 0.000 0.440 112 N N 1.352 120.040 118.700 -0.020 0.000 2.216 112 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 112 N C 1.870 177.335 175.510 -0.075 0.000 1.017 112 N CA 0.933 53.980 53.050 -0.004 0.000 0.861 112 N CB -0.726 37.780 38.487 0.031 0.000 0.986 112 N HN 0.136 nan 8.380 nan 0.000 0.428 113 L N 0.381 121.450 121.223 -0.257 0.000 2.046 113 L HA 0.100 4.440 4.340 -0.000 0.000 0.208 113 L C 2.202 178.919 176.870 -0.255 0.000 1.077 113 L CA 1.216 55.705 54.840 -0.585 0.000 0.747 113 L CB -0.733 40.869 42.059 -0.761 0.000 0.896 113 L HN 0.239 nan 8.230 nan 0.000 0.432 114 L N -0.934 120.200 121.223 -0.148 0.000 2.083 114 L HA -0.225 4.115 4.340 -0.000 0.000 0.209 114 L C 2.139 178.977 176.870 -0.054 0.000 1.083 114 L CA 1.648 56.438 54.840 -0.083 0.000 0.752 114 L CB -0.543 41.482 42.059 -0.058 0.000 0.899 114 L HN 0.370 nan 8.230 nan 0.000 0.433 115 D N -0.252 120.122 120.400 -0.044 0.000 2.097 115 D HA -0.202 4.437 4.640 -0.000 0.000 0.195 115 D C 2.007 178.309 176.300 0.004 0.000 0.989 115 D CA 1.103 55.096 54.000 -0.013 0.000 0.827 115 D CB -0.102 40.698 40.800 0.000 0.000 0.966 115 D HN 0.209 nan 8.370 nan 0.000 0.456 116 L N 0.981 122.205 121.223 0.002 0.000 2.017 116 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 116 L C 2.499 179.396 176.870 0.045 0.000 1.073 116 L CA 2.364 57.232 54.840 0.047 0.000 0.745 116 L CB -1.168 40.943 42.059 0.087 0.000 0.894 116 L HN 0.131 nan 8.230 nan 0.000 0.432 117 T N -3.813 110.746 114.554 0.008 0.000 2.746 117 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 117 T C 2.002 176.717 174.700 0.025 0.000 1.039 117 T CA 1.445 63.556 62.100 0.019 0.000 1.142 117 T CB -1.604 67.258 68.868 -0.010 0.000 0.866 117 T HN 0.461 nan 8.240 nan 0.000 0.444 118 C N 1.396 120.701 119.300 0.009 0.000 2.425 118 C HA 0.014 4.474 4.460 -0.000 0.000 0.277 118 C C 2.960 177.971 174.990 0.034 0.000 1.280 118 C CA 0.879 59.906 59.018 0.014 0.000 1.744 118 C CB -1.236 26.503 27.740 -0.002 0.000 1.989 118 C HN 0.649 nan 8.230 nan 0.000 0.491 119 Q N 1.156 120.978 119.800 0.037 0.000 2.079 119 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 119 Q C 2.013 178.051 176.000 0.064 0.000 0.974 119 Q CA 2.460 58.291 55.803 0.047 0.000 0.840 119 Q CB -0.580 28.187 28.738 0.048 0.000 0.898 119 Q HN 0.613 nan 8.270 nan 0.000 0.430 120 T N -0.258 114.339 114.554 0.072 0.000 2.746 120 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 120 T C 1.779 176.547 174.700 0.113 0.000 1.039 120 T CA 1.477 63.629 62.100 0.087 0.000 1.142 120 T CB -0.392 68.526 68.868 0.085 0.000 0.866 120 T HN 0.117 nan 8.240 nan 0.000 0.444 121 V N 1.774 121.762 119.914 0.124 0.000 2.295 121 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 121 V C 2.935 179.148 176.094 0.197 0.000 1.049 121 V CA 1.621 64.044 62.300 0.206 0.000 1.024 121 V CB -1.297 30.626 31.823 0.167 0.000 0.648 121 V HN 0.532 nan 8.190 nan 0.000 0.447 122 A N 0.053 122.936 122.820 0.104 0.000 1.917 122 A HA -0.306 4.013 4.320 -0.000 0.000 0.219 122 A C 1.940 179.562 177.584 0.064 0.000 1.182 122 A CA 2.304 54.377 52.037 0.059 0.000 0.633 122 A CB -0.748 18.273 19.000 0.034 0.000 0.819 122 A HN 0.540 nan 8.150 nan 0.000 0.448 123 D N -0.705 119.742 120.400 0.078 0.000 2.218 123 D HA -0.090 4.550 4.640 -0.000 0.000 0.204 123 D C 1.764 178.120 176.300 0.093 0.000 0.976 123 D CA 1.096 55.140 54.000 0.073 0.000 0.853 123 D CB -0.291 40.551 40.800 0.071 0.000 0.939 123 D HN 0.531 nan 8.370 nan 0.000 0.481 124 M N -0.479 119.207 119.600 0.145 0.000 2.619 124 M HA 0.009 4.489 4.480 -0.000 0.000 0.251 124 M C 1.132 177.522 176.300 0.151 0.000 1.106 124 M CA 0.373 55.791 55.300 0.196 0.000 1.086 124 M CB 0.526 33.333 32.600 0.346 0.000 1.465 124 M HN -0.003 nan 8.290 nan 0.000 0.506 125 I N -0.286 120.324 120.570 0.066 0.000 2.810 125 I HA 0.041 4.210 4.170 -0.000 0.000 0.262 125 I C 0.701 176.810 176.117 -0.013 0.000 1.131 125 I CA 0.558 61.837 61.300 -0.035 0.000 1.453 125 I CB -0.631 37.305 38.000 -0.107 0.000 1.161 125 I HN 0.117 nan 8.210 nan 0.000 0.444 126 K N 1.528 121.934 120.400 0.010 0.000 2.491 126 K HA 0.175 4.495 4.320 -0.000 0.000 0.279 126 K C 1.140 177.749 176.600 0.015 0.000 1.026 126 K CA 0.931 57.224 56.287 0.011 0.000 1.070 126 K CB 0.009 32.521 32.500 0.020 0.000 0.887 126 K HN 0.467 nan 8.250 nan 0.000 0.481 127 G N 2.311 111.117 108.800 0.010 0.000 2.179 127 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 127 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 127 G C -0.112 174.795 174.900 0.012 0.000 0.977 127 G CA 0.039 45.146 45.100 0.013 0.000 0.641 127 G HN 0.522 nan 8.290 nan 0.000 0.533 128 K N 1.170 121.573 120.400 0.006 0.000 2.118 128 K HA 0.555 4.875 4.320 -0.000 0.000 0.254 128 K C 0.946 177.545 176.600 -0.003 0.000 0.961 128 K CA 0.070 56.361 56.287 0.006 0.000 0.876 128 K CB 1.173 33.678 32.500 0.007 0.000 1.077 128 K HN 0.315 nan 8.250 nan 0.000 0.440 129 T N -1.193 113.362 114.554 0.002 0.000 2.868 129 T HA 0.130 4.480 4.350 -0.000 0.000 0.292 129 T C -1.930 172.765 174.700 -0.009 0.000 1.028 129 T CA -1.541 60.557 62.100 -0.002 0.000 1.059 129 T CB 0.824 69.694 68.868 0.004 0.000 0.991 129 T HN 0.222 nan 8.240 nan 0.000 0.531 130 P HA -0.089 nan 4.420 nan 0.000 0.216 130 P C 1.476 178.780 177.300 0.006 0.000 1.150 130 P CA 0.915 64.008 63.100 -0.012 0.000 0.837 130 P CB 0.096 31.788 31.700 -0.014 0.000 0.786 131 E N 0.458 120.665 120.200 0.012 0.000 2.077 131 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 131 E C 1.867 178.487 176.600 0.033 0.000 0.989 131 E CA 1.542 57.957 56.400 0.025 0.000 0.800 131 E CB -0.728 28.984 29.700 0.021 0.000 0.746 131 E HN 0.245 nan 8.360 nan 0.000 0.452 132 E N -0.328 119.889 120.200 0.028 0.000 2.110 132 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 132 E C 2.161 178.795 176.600 0.057 0.000 0.988 132 E CA 1.145 57.570 56.400 0.041 0.000 0.804 132 E CB -0.129 29.592 29.700 0.034 0.000 0.745 132 E HN 0.341 nan 8.360 nan 0.000 0.458 133 I N 1.264 121.846 120.570 0.021 0.000 2.163 133 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 133 I C 2.572 178.716 176.117 0.046 0.000 1.081 133 I CA 1.365 62.651 61.300 -0.023 0.000 1.353 133 I CB -0.270 37.649 38.000 -0.134 0.000 1.054 133 I HN 0.086 nan 8.210 nan 0.000 0.407 134 R N 0.016 120.545 120.500 0.049 0.000 2.235 134 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 134 R C 1.812 178.191 176.300 0.131 0.000 1.059 134 R CA 1.228 57.388 56.100 0.099 0.000 0.997 134 R CB -0.896 29.448 30.300 0.073 0.000 0.884 134 R HN 0.164 nan 8.270 nan 0.000 0.462 135 T N 1.390 116.011 114.554 0.112 0.000 2.737 135 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 135 T C 1.742 176.529 174.700 0.144 0.000 1.038 135 T CA 2.162 64.325 62.100 0.104 0.000 1.144 135 T CB -0.261 68.651 68.868 0.073 0.000 0.866 135 T HN 0.574 nan 8.240 nan 0.000 0.434 136 T N 0.313 114.994 114.554 0.212 0.000 2.788 136 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 136 T C 1.499 176.397 174.700 0.330 0.000 1.044 136 T CA 1.049 63.315 62.100 0.276 0.000 1.139 136 T CB -0.580 68.519 68.868 0.386 0.000 0.867 136 T HN 0.421 nan 8.240 nan 0.000 0.454 137 F N 1.366 121.381 119.950 0.109 0.000 2.695 137 F HA 0.335 4.862 4.527 -0.000 0.000 0.303 137 F C 0.502 176.382 175.800 0.133 0.000 1.091 137 F CA -0.790 57.313 58.000 0.172 0.000 1.300 137 F CB -0.042 39.036 39.000 0.131 0.000 1.071 137 F HN 0.008 nan 8.300 nan 0.000 0.578 138 N N 1.962 120.799 118.700 0.228 0.000 2.725 138 N HA -0.205 4.535 4.740 -0.000 0.000 0.251 138 N C -0.609 174.981 175.510 0.132 0.000 1.031 138 N CA 0.687 53.819 53.050 0.136 0.000 0.720 138 N CB -1.524 37.014 38.487 0.087 0.000 0.930 138 N HN 0.314 nan 8.380 nan 0.000 0.543 139 I N 0.495 121.149 120.570 0.141 0.000 2.392 139 I HA 0.209 4.379 4.170 -0.000 0.000 0.295 139 I C 0.625 176.783 176.117 0.068 0.000 0.985 139 I CA -0.738 60.623 61.300 0.100 0.000 1.221 139 I CB 1.328 39.387 38.000 0.099 0.000 1.366 139 I HN -0.268 nan 8.210 nan 0.000 0.467 140 K N 4.210 124.637 120.400 0.044 0.000 2.234 140 K HA 0.189 4.509 4.320 -0.000 0.000 0.282 140 K C -0.293 176.324 176.600 0.029 0.000 1.039 140 K CA -0.619 55.688 56.287 0.034 0.000 0.928 140 K CB 0.665 33.176 32.500 0.019 0.000 1.039 140 K HN 0.411 nan 8.250 nan 0.000 0.470 141 N N 2.980 121.714 118.700 0.057 0.000 2.452 141 N HA -0.081 4.659 4.740 -0.000 0.000 0.266 141 N C -0.280 175.257 175.510 0.044 0.000 1.209 141 N CA 0.116 53.225 53.050 0.098 0.000 0.929 141 N CB 0.474 39.047 38.487 0.144 0.000 1.063 141 N HN 0.445 nan 8.380 nan 0.000 0.472 142 D N 2.713 123.076 120.400 -0.062 0.000 2.501 142 D HA 0.072 4.712 4.640 -0.000 0.000 0.226 142 D C -0.366 175.830 176.300 -0.172 0.000 1.198 142 D CA -0.262 53.659 54.000 -0.132 0.000 0.830 142 D CB -0.844 39.843 40.800 -0.190 0.000 1.014 142 D HN 0.230 nan 8.370 nan 0.000 0.496 143 F N 1.659 121.603 119.950 -0.010 0.000 2.379 143 F HA 0.315 4.842 4.527 -0.000 0.000 0.332 143 F C 1.594 177.387 175.800 -0.011 0.000 1.096 143 F CA -0.944 57.049 58.000 -0.012 0.000 1.105 143 F CB 1.273 40.263 39.000 -0.016 0.000 1.189 143 F HN -0.223 nan 8.300 nan 0.000 0.515 144 T N 0.078 114.749 114.554 0.195 0.000 2.900 144 T HA 0.112 4.462 4.350 -0.000 0.000 0.307 144 T C -1.946 172.809 174.700 0.092 0.000 1.065 144 T CA -1.371 60.793 62.100 0.107 0.000 1.105 144 T CB 1.019 69.928 68.868 0.069 0.000 0.979 144 T HN 0.306 nan 8.240 nan 0.000 0.544 145 P HA -0.124 nan 4.420 nan 0.000 0.216 145 P C 1.451 178.742 177.300 -0.015 0.000 1.153 145 P CA 1.239 64.344 63.100 0.008 0.000 0.858 145 P CB 0.087 31.789 31.700 0.004 0.000 0.789 146 E N -0.002 120.196 120.200 -0.003 0.000 2.047 146 E HA -0.220 4.130 4.350 -0.000 0.000 0.191 146 E C 1.897 178.483 176.600 -0.024 0.000 0.987 146 E CA 1.105 57.494 56.400 -0.018 0.000 0.799 146 E CB -0.287 29.409 29.700 -0.007 0.000 0.752 146 E HN 0.232 nan 8.360 nan 0.000 0.449 147 E N 0.328 120.541 120.200 0.022 0.000 2.070 147 E HA -0.270 4.080 4.350 -0.000 0.000 0.197 147 E C 2.079 178.630 176.600 -0.082 0.000 1.004 147 E CA 1.593 58.024 56.400 0.051 0.000 0.805 147 E CB -0.093 29.741 29.700 0.223 0.000 0.744 147 E HN 0.355 nan 8.360 nan 0.000 0.451 148 E N 0.703 120.802 120.200 -0.169 0.000 2.152 148 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 148 E C 1.739 178.183 176.600 -0.260 0.000 0.983 148 E CA 0.840 57.001 56.400 -0.399 0.000 0.818 148 E CB 0.147 29.631 29.700 -0.359 0.000 0.758 148 E HN 0.257 nan 8.360 nan 0.000 0.467 149 E N 0.594 120.694 120.200 -0.167 0.000 2.077 149 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 149 E C 2.097 178.581 176.600 -0.194 0.000 0.989 149 E CA 0.897 57.202 56.400 -0.158 0.000 0.800 149 E CB -0.059 29.570 29.700 -0.117 0.000 0.746 149 E HN 0.309 nan 8.360 nan 0.000 0.452 150 E N 0.597 120.698 120.200 -0.166 0.000 2.051 150 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 150 E C 2.243 178.740 176.600 -0.172 0.000 0.991 150 E CA 1.118 57.418 56.400 -0.167 0.000 0.799 150 E CB 0.137 29.776 29.700 -0.101 0.000 0.748 150 E HN 0.069 nan 8.360 nan 0.000 0.449 151 V N 1.045 120.862 119.914 -0.161 0.000 2.295 151 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 151 V C 2.617 178.627 176.094 -0.140 0.000 1.049 151 V CA 2.123 64.340 62.300 -0.139 0.000 1.024 151 V CB -0.571 31.134 31.823 -0.198 0.000 0.648 151 V HN 0.245 nan 8.190 nan 0.000 0.447 152 R N 0.080 120.469 120.500 -0.186 0.000 2.083 152 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 152 R C 2.523 178.720 176.300 -0.173 0.000 1.137 152 R CA 2.094 58.105 56.100 -0.148 0.000 0.951 152 R CB -0.315 29.897 30.300 -0.146 0.000 0.851 152 R HN 0.437 nan 8.270 nan 0.000 0.434 153 R N 0.497 120.808 120.500 -0.314 0.000 2.083 153 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 153 R C 2.160 178.151 176.300 -0.514 0.000 1.137 153 R CA 2.121 57.831 56.100 -0.649 0.000 0.951 153 R CB -0.234 29.523 30.300 -0.905 0.000 0.851 153 R HN 0.354 nan 8.270 nan 0.000 0.434 154 E N -0.138 119.890 120.200 -0.287 0.000 2.051 154 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 154 E C 1.595 178.208 176.600 0.022 0.000 0.991 154 E CA 1.493 57.819 56.400 -0.123 0.000 0.799 154 E CB 0.014 29.711 29.700 -0.005 0.000 0.748 154 E HN 0.361 nan 8.360 nan 0.000 0.449 155 N N 0.602 119.365 118.700 0.106 0.000 2.036 155 N HA -0.200 4.540 4.740 -0.000 0.000 0.195 155 N C 1.788 177.401 175.510 0.171 0.000 1.037 155 N CA 1.477 54.659 53.050 0.220 0.000 0.855 155 N CB -0.298 38.253 38.487 0.107 0.000 1.033 155 N HN 0.304 nan 8.380 nan 0.000 0.423 156 Q N -1.423 118.453 119.800 0.125 0.000 2.137 156 Q HA -0.044 4.296 4.340 -0.000 0.000 0.198 156 Q C 1.666 177.824 176.000 0.263 0.000 0.960 156 Q CA 0.818 56.734 55.803 0.189 0.000 0.847 156 Q CB -0.077 28.794 28.738 0.221 0.000 0.915 156 Q HN 0.443 nan 8.270 nan 0.000 0.448 157 W N -0.096 121.157 121.300 -0.079 0.000 2.453 157 W HA 0.133 4.793 4.660 -0.000 0.000 0.289 157 W C 2.061 178.466 176.519 -0.191 0.000 1.215 157 W CA 0.807 58.084 57.345 -0.113 0.000 1.297 157 W CB -0.404 28.991 29.460 -0.108 0.000 1.113 157 W HN 0.123 nan 8.180 nan 0.000 0.551 158 A N -2.343 120.406 122.820 -0.120 0.000 2.035 158 A HA 0.242 4.562 4.320 -0.000 0.000 0.208 158 A C 1.092 178.349 177.584 -0.546 0.000 1.206 158 A CA 0.460 52.183 52.037 -0.523 0.000 0.773 158 A CB -0.486 17.836 19.000 -1.130 0.000 0.878 158 A HN 0.156 nan 8.150 nan 0.000 0.469 159 F N -0.373 119.614 119.950 0.062 0.000 2.764 159 F HA 0.422 4.949 4.527 -0.000 0.000 0.310 159 F C 0.473 176.291 175.800 0.030 0.000 1.124 159 F CA -0.161 57.860 58.000 0.036 0.000 1.252 159 F CB 0.688 39.702 39.000 0.023 0.000 1.010 159 F HN 0.173 nan 8.300 nan 0.000 0.518 160 E N 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