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 2p7q_1_D DATA FIRST_RESID 1 DATA SEQUENCE MISGLSHITL IVKDLNKTTA FLQNIFNAEE IYSSGXXXXX XSKEKFFLIA DATA SEQUENCE GLWICIMEGD SLQERTYNHI AFQIQSEEVD EYTERIKALG VEMKPERPRV DATA SEQUENCE QGEGRSIYFY DFDNHLFELH AGTLEQRLKR YH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.006 0.000 1.302 2 I N 2.257 122.818 120.570 -0.013 0.000 2.436 2 I HA 0.140 4.309 4.170 -0.002 0.000 0.289 2 I C 1.489 177.600 176.117 -0.010 0.000 1.083 2 I CA 0.408 61.698 61.300 -0.016 0.000 1.372 2 I CB 0.206 38.189 38.000 -0.027 0.000 1.408 2 I HN 0.800 nan 8.210 nan 0.000 0.516 3 S N 3.862 119.560 115.700 -0.002 0.000 2.562 3 S HA 0.352 4.821 4.470 -0.002 0.000 0.221 3 S C 0.851 175.454 174.600 0.004 0.000 0.975 3 S CA 0.248 58.450 58.200 0.003 0.000 0.918 3 S CB 0.219 63.425 63.200 0.011 0.000 0.772 3 S HN 0.956 nan 8.310 nan 0.000 0.531 4 G N 0.244 109.043 108.800 -0.002 0.000 2.327 4 G HA2 0.361 4.320 3.960 -0.002 0.000 0.291 4 G HA3 0.361 4.320 3.960 -0.002 0.000 0.291 4 G C -2.038 172.853 174.900 -0.014 0.000 1.290 4 G CA -0.790 44.308 45.100 -0.003 0.000 0.857 4 G HN 0.341 nan 8.290 nan 0.000 0.520 5 L N 1.030 122.245 121.223 -0.014 0.000 2.305 5 L HA 0.702 5.041 4.340 -0.002 0.000 0.281 5 L C 1.603 178.477 176.870 0.006 0.000 1.085 5 L CA 0.819 55.634 54.840 -0.040 0.000 0.813 5 L CB 1.639 43.666 42.059 -0.053 0.000 1.157 5 L HN 0.765 nan 8.230 nan 0.000 0.436 6 S N 3.783 119.462 115.700 -0.034 0.000 2.339 6 S HA 0.145 4.614 4.470 -0.002 0.000 0.213 6 S C 0.258 174.909 174.600 0.084 0.000 1.033 6 S CA 0.787 59.040 58.200 0.089 0.000 0.950 6 S CB -0.108 63.137 63.200 0.074 0.000 0.893 6 S HN 0.887 nan 8.310 nan 0.000 0.492 7 H N -1.647 117.234 119.070 -0.315 0.000 2.887 7 H HA 0.469 5.025 4.556 -0.001 0.000 0.290 7 H C -1.763 173.323 175.328 -0.404 0.000 1.429 7 H CA -0.970 54.763 56.048 -0.524 0.000 1.137 7 H CB 0.129 29.010 29.762 -1.469 0.000 1.824 7 H HN 0.297 nan 8.280 nan 0.000 0.520 8 I N 1.431 121.814 120.570 -0.311 0.000 2.478 8 I HA 0.266 4.435 4.170 -0.002 0.000 0.287 8 I C -0.504 175.528 176.117 -0.141 0.000 1.042 8 I CA -0.361 60.792 61.300 -0.246 0.000 1.067 8 I CB 2.246 40.151 38.000 -0.158 0.000 1.233 8 I HN 0.501 nan 8.210 nan 0.000 0.431 9 T N 7.174 121.659 114.554 -0.116 0.000 2.794 9 T HA 0.645 4.994 4.350 -0.002 0.000 0.280 9 T C -0.327 174.356 174.700 -0.029 0.000 0.987 9 T CA -0.411 61.666 62.100 -0.038 0.000 0.993 9 T CB 0.912 69.780 68.868 0.000 0.000 0.939 9 T HN 0.256 nan 8.240 nan 0.000 0.449 10 L N 3.883 125.107 121.223 0.001 0.000 2.365 10 L HA 0.582 4.921 4.340 -0.002 0.000 0.273 10 L C -0.546 176.391 176.870 0.112 0.000 1.000 10 L CA -1.238 53.589 54.840 -0.021 0.000 0.819 10 L CB 1.683 43.630 42.059 -0.187 0.000 1.284 10 L HN 0.385 nan 8.230 nan 0.000 0.418 11 I N 4.350 125.042 120.570 0.203 0.000 2.304 11 I HA 0.349 4.518 4.170 -0.002 0.000 0.291 11 I C 0.160 176.433 176.117 0.260 0.000 1.018 11 I CA -0.425 60.993 61.300 0.197 0.000 1.260 11 I CB 1.358 39.448 38.000 0.150 0.000 1.390 11 I HN 0.274 nan 8.210 nan 0.000 0.475 12 V N 4.253 124.294 119.914 0.211 0.000 2.864 12 V HA 0.559 4.678 4.120 -0.002 0.000 0.314 12 V C 0.901 177.079 176.094 0.141 0.000 1.073 12 V CA -0.906 61.518 62.300 0.207 0.000 0.956 12 V CB 1.849 33.805 31.823 0.222 0.000 1.023 12 V HN 0.786 nan 8.190 nan 0.000 0.435 13 K N 0.342 120.814 120.400 0.119 0.000 2.186 13 K HA 0.125 4.444 4.320 -0.002 0.000 0.202 13 K C 0.248 176.887 176.600 0.065 0.000 1.052 13 K CA 1.109 57.443 56.287 0.079 0.000 0.965 13 K CB 0.247 32.782 32.500 0.059 0.000 0.746 13 K HN 0.684 nan 8.250 nan 0.000 0.457 14 D N 0.652 121.096 120.400 0.073 0.000 2.421 14 D HA 0.165 4.803 4.640 -0.002 0.000 0.254 14 D C 0.663 177.014 176.300 0.085 0.000 1.238 14 D CA -0.418 53.612 54.000 0.051 0.000 0.919 14 D CB 1.274 42.072 40.800 -0.004 0.000 1.152 14 D HN 0.075 nan 8.370 nan 0.000 0.552 15 L N 2.929 124.209 121.223 0.097 0.000 2.079 15 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 15 L C 1.727 178.681 176.870 0.141 0.000 1.081 15 L CA 1.011 55.931 54.840 0.133 0.000 0.752 15 L CB -0.196 41.935 42.059 0.120 0.000 0.896 15 L HN 0.304 nan 8.230 nan 0.000 0.433 16 N N -0.225 118.532 118.700 0.095 0.000 2.216 16 N HA -0.116 4.623 4.740 -0.002 0.000 0.183 16 N C 1.697 177.263 175.510 0.093 0.000 1.017 16 N CA 0.949 54.054 53.050 0.092 0.000 0.861 16 N CB -0.015 38.503 38.487 0.051 0.000 0.986 16 N HN 0.270 nan 8.380 nan 0.000 0.428 17 K N -0.398 120.031 120.400 0.049 0.000 2.103 17 K HA 0.037 4.356 4.320 -0.002 0.000 0.204 17 K C 1.656 178.378 176.600 0.203 0.000 1.052 17 K CA 1.140 57.430 56.287 0.005 0.000 0.945 17 K CB -0.160 32.197 32.500 -0.237 0.000 0.722 17 K HN 0.130 nan 8.250 nan 0.000 0.443 18 T N 0.874 115.570 114.554 0.237 0.000 2.821 18 T HA -0.091 4.257 4.350 -0.002 0.000 0.267 18 T C 1.898 176.761 174.700 0.270 0.000 1.046 18 T CA 1.513 63.809 62.100 0.326 0.000 1.139 18 T CB -0.215 68.798 68.868 0.242 0.000 0.871 18 T HN 0.249 nan 8.240 nan 0.000 0.454 19 T N 2.137 116.808 114.554 0.195 0.000 2.652 19 T HA -0.081 4.268 4.350 -0.002 0.000 0.267 19 T C 2.359 177.150 174.700 0.151 0.000 1.039 19 T CA 1.302 63.497 62.100 0.158 0.000 1.153 19 T CB -0.562 68.492 68.868 0.309 0.000 0.863 19 T HN 0.422 nan 8.240 nan 0.000 0.428 20 A N 0.696 123.631 122.820 0.191 0.000 2.019 20 A HA -0.001 4.318 4.320 -0.002 0.000 0.219 20 A C 1.974 179.685 177.584 0.211 0.000 1.164 20 A CA 1.182 53.322 52.037 0.172 0.000 0.644 20 A CB -0.854 18.239 19.000 0.154 0.000 0.805 20 A HN 0.509 nan 8.150 nan 0.000 0.449 21 F N 0.615 120.647 119.950 0.136 0.000 2.084 21 F HA -0.084 4.442 4.527 -0.003 0.000 0.296 21 F C 1.816 177.672 175.800 0.093 0.000 1.111 21 F CA 1.674 59.761 58.000 0.146 0.000 1.224 21 F CB -0.389 38.751 39.000 0.233 0.000 0.991 21 F HN 0.124 nan 8.300 nan 0.000 0.471 22 L N -0.099 121.095 121.223 -0.049 0.000 2.191 22 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 22 L C 2.406 179.231 176.870 -0.075 0.000 1.103 22 L CA 1.309 56.045 54.840 -0.174 0.000 0.769 22 L CB -0.750 41.022 42.059 -0.478 0.000 0.908 22 L HN 0.302 nan 8.230 nan 0.000 0.438 23 Q N -0.520 119.257 119.800 -0.039 0.000 2.062 23 Q HA -0.100 4.239 4.340 -0.002 0.000 0.196 23 Q C 2.040 178.024 176.000 -0.027 0.000 0.967 23 Q CA 1.044 56.856 55.803 0.015 0.000 0.832 23 Q CB 0.005 28.788 28.738 0.076 0.000 0.899 23 Q HN 0.449 nan 8.270 nan 0.000 0.442 24 N N 0.523 119.193 118.700 -0.049 0.000 2.120 24 N HA -0.103 4.636 4.740 -0.002 0.000 0.188 24 N C 1.711 177.113 175.510 -0.181 0.000 1.024 24 N CA 1.224 54.224 53.050 -0.083 0.000 0.852 24 N CB 0.043 38.502 38.487 -0.046 0.000 1.003 24 N HN 0.255 nan 8.380 nan 0.000 0.424 25 I N -1.144 119.226 120.570 -0.333 0.000 2.512 25 I HA -0.030 4.139 4.170 -0.002 0.000 0.247 25 I C 0.924 176.696 176.117 -0.575 0.000 1.094 25 I CA 0.611 61.576 61.300 -0.558 0.000 1.427 25 I CB -0.056 37.312 38.000 -1.054 0.000 1.149 25 I HN -0.101 nan 8.210 nan 0.000 0.438 26 F N 0.064 119.810 119.950 -0.340 0.000 2.776 26 F HA 0.221 4.747 4.527 -0.003 0.000 0.300 26 F C 0.959 176.651 175.800 -0.179 0.000 1.116 26 F CA -0.052 57.754 58.000 -0.324 0.000 1.375 26 F CB -0.375 38.313 39.000 -0.519 0.000 1.109 26 F HN 0.049 nan 8.300 nan 0.000 0.585 27 N N 0.991 119.700 118.700 0.015 0.000 2.735 27 N HA -0.182 4.556 4.740 -0.002 0.000 0.248 27 N C 0.057 175.614 175.510 0.077 0.000 1.083 27 N CA 0.568 53.640 53.050 0.036 0.000 0.703 27 N CB -0.840 37.668 38.487 0.035 0.000 1.005 27 N HN 0.295 nan 8.380 nan 0.000 0.550 28 A N 0.633 123.501 122.820 0.080 0.000 2.498 28 A HA 0.141 4.460 4.320 -0.002 0.000 0.239 28 A C 0.598 178.337 177.584 0.259 0.000 1.068 28 A CA 0.236 52.352 52.037 0.132 0.000 0.766 28 A CB 0.328 19.316 19.000 -0.020 0.000 1.003 28 A HN 0.383 nan 8.150 nan 0.000 0.497 29 E N 1.815 122.192 120.200 0.296 0.000 2.092 29 E HA 0.213 4.561 4.350 -0.002 0.000 0.271 29 E C -0.321 176.419 176.600 0.234 0.000 0.919 29 E CA -0.313 56.227 56.400 0.233 0.000 0.760 29 E CB 0.539 30.321 29.700 0.136 0.000 1.106 29 E HN 0.732 nan 8.360 nan 0.000 0.408 30 E N 4.856 125.137 120.200 0.135 0.000 2.324 30 E HA 0.042 4.391 4.350 -0.002 0.000 0.271 30 E C 0.654 177.153 176.600 -0.168 0.000 1.028 30 E CA 0.048 56.244 56.400 -0.342 0.000 0.890 30 E CB 0.525 30.027 29.700 -0.329 0.000 1.004 30 E HN 0.702 nan 8.360 nan 0.000 0.431 31 I N 2.092 122.562 120.570 -0.165 0.000 4.240 31 I HA 0.366 4.535 4.170 -0.002 0.000 0.331 31 I C -0.907 175.219 176.117 0.015 0.000 1.381 31 I CA -0.613 60.662 61.300 -0.041 0.000 1.136 31 I CB 0.519 38.520 38.000 0.003 0.000 1.137 31 I HN 0.391 nan 8.210 nan 0.000 0.411 32 Y N 0.773 120.932 120.300 -0.235 0.000 2.521 32 Y HA 0.655 5.204 4.550 -0.003 0.000 0.326 32 Y C -1.748 173.959 175.900 -0.322 0.000 1.176 32 Y CA -1.130 56.788 58.100 -0.304 0.000 1.079 32 Y CB 1.613 39.779 38.460 -0.490 0.000 1.341 32 Y HN 0.041 nan 8.280 nan 0.000 0.456 33 S N 3.052 117.944 115.700 -1.346 0.000 2.533 33 S HA 0.779 5.248 4.470 -0.002 0.000 0.271 33 S C -1.077 172.895 174.600 -1.047 0.000 1.143 33 S CA -0.021 57.559 58.200 -1.034 0.000 0.891 33 S CB 0.915 63.845 63.200 -0.451 0.000 1.105 33 S HN 1.122 nan 8.310 nan 0.000 0.468 34 S N 2.710 118.008 115.700 -0.669 0.000 2.590 34 S HA 1.032 5.500 4.470 -0.002 0.000 0.282 34 S C 0.618 175.122 174.600 -0.160 0.000 1.136 34 S CA -0.140 57.876 58.200 -0.307 0.000 1.030 34 S CB 0.803 63.922 63.200 -0.135 0.000 1.195 34 S HN 1.677 nan 8.310 nan 0.000 0.506 43 K N 2.178 122.616 120.400 0.064 0.000 2.185 43 K HA 0.892 5.211 4.320 -0.002 0.000 0.269 43 K C -0.157 176.488 176.600 0.075 0.000 0.987 43 K CA 0.033 56.348 56.287 0.046 0.000 0.865 43 K CB 0.459 32.977 32.500 0.030 0.000 1.090 43 K HN 1.097 nan 8.250 nan 0.000 0.450 44 E N 0.029 120.265 120.200 0.059 0.000 2.450 44 E HA 0.735 5.083 4.350 -0.002 0.000 0.272 44 E C -0.999 175.617 176.600 0.025 0.000 0.967 44 E CA -1.063 55.418 56.400 0.134 0.000 0.818 44 E CB 1.823 31.691 29.700 0.280 0.000 1.401 44 E HN 0.358 nan 8.360 nan 0.000 0.450 45 K N 0.286 120.811 120.400 0.207 0.000 2.551 45 K HA 0.455 4.773 4.320 -0.002 0.000 0.269 45 K C -1.587 175.363 176.600 0.583 0.000 0.949 45 K CA -0.630 55.714 56.287 0.094 0.000 0.849 45 K CB 2.122 34.677 32.500 0.093 0.000 1.411 45 K HN 0.416 nan 8.250 nan 0.000 0.432 46 F N 1.805 121.730 119.950 -0.043 0.000 2.507 46 F HA 0.540 5.066 4.527 -0.001 0.000 0.325 46 F C -0.514 175.184 175.800 -0.170 0.000 1.116 46 F CA -1.083 57.015 58.000 0.164 0.000 0.930 46 F CB 1.295 40.473 39.000 0.297 0.000 1.146 46 F HN 0.283 nan 8.300 nan 0.000 0.447 47 F N 2.523 122.714 119.950 0.403 0.000 2.593 47 F HA 0.591 5.116 4.527 -0.002 0.000 0.320 47 F C -0.689 175.252 175.800 0.235 0.000 1.060 47 F CA -0.915 57.234 58.000 0.249 0.000 0.940 47 F CB 1.982 41.078 39.000 0.160 0.000 1.268 47 F HN 0.139 nan 8.300 nan 0.000 0.475 48 L N 3.589 125.027 121.223 0.357 0.000 2.325 48 L HA 0.565 4.904 4.340 -0.002 0.000 0.281 48 L C -1.039 175.958 176.870 0.211 0.000 1.004 48 L CA -0.407 54.583 54.840 0.250 0.000 0.823 48 L CB 1.532 43.687 42.059 0.160 0.000 1.236 48 L HN 0.512 nan 8.230 nan 0.000 0.415 49 I N 4.068 124.750 120.570 0.187 0.000 2.420 49 I HA 0.334 4.503 4.170 -0.002 0.000 0.282 49 I C 0.615 176.833 176.117 0.168 0.000 1.019 49 I CA -0.573 60.804 61.300 0.129 0.000 1.130 49 I CB 1.723 39.736 38.000 0.021 0.000 1.262 49 I HN 0.811 nan 8.210 nan 0.000 0.454 50 A N 4.773 127.675 122.820 0.136 0.000 2.466 50 A HA -0.088 4.231 4.320 -0.002 0.000 0.295 50 A C 1.482 179.145 177.584 0.131 0.000 1.465 50 A CA 0.940 53.055 52.037 0.131 0.000 0.744 50 A CB -1.731 17.363 19.000 0.156 0.000 1.098 50 A HN 1.769 nan 8.150 nan 0.000 0.402 51 G N -1.937 106.935 108.800 0.120 0.000 2.189 51 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.267 51 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.267 51 G C 0.291 175.279 174.900 0.145 0.000 0.975 51 G CA 0.730 45.898 45.100 0.113 0.000 0.644 51 G HN 1.696 nan 8.290 nan 0.000 0.537 52 L N 0.274 121.605 121.223 0.179 0.000 2.275 52 L HA 0.541 4.879 4.340 -0.002 0.000 0.288 52 L C 0.286 177.329 176.870 0.289 0.000 1.046 52 L CA -1.362 53.602 54.840 0.207 0.000 0.805 52 L CB 0.584 42.759 42.059 0.194 0.000 1.193 52 L HN 0.264 nan 8.230 nan 0.000 0.426 53 W N 7.937 129.285 121.300 0.080 0.000 2.481 53 W HA 0.308 4.968 4.660 -0.000 0.000 0.320 53 W C -1.032 175.534 176.519 0.079 0.000 1.209 53 W CA -0.960 56.426 57.345 0.068 0.000 1.400 53 W CB 0.086 29.561 29.460 0.025 0.000 1.361 53 W HN 0.149 nan 8.180 nan 0.000 0.456 54 I N 7.559 128.353 120.570 0.373 0.000 2.460 54 I HA 0.250 4.418 4.170 -0.002 0.000 0.298 54 I C -0.016 176.242 176.117 0.235 0.000 0.989 54 I CA -0.923 60.487 61.300 0.183 0.000 1.173 54 I CB 0.832 38.949 38.000 0.196 0.000 1.338 54 I HN 0.433 nan 8.210 nan 0.000 0.456 55 C N 8.290 127.628 119.300 0.063 0.000 2.441 55 C HA 0.756 5.215 4.460 -0.002 0.000 0.318 55 C C -0.305 174.813 174.990 0.214 0.000 1.222 55 C CA -0.544 58.563 59.018 0.149 0.000 1.474 55 C CB 0.276 27.911 27.740 -0.175 0.000 2.125 55 C HN 0.697 nan 8.230 nan 0.000 0.479 56 I N 4.379 125.157 120.570 0.346 0.000 2.410 56 I HA 0.608 4.776 4.170 -0.002 0.000 0.286 56 I C -0.635 175.640 176.117 0.263 0.000 1.009 56 I CA -0.759 60.702 61.300 0.268 0.000 1.111 56 I CB 1.438 39.602 38.000 0.274 0.000 1.262 56 I HN 0.607 nan 8.210 nan 0.000 0.443 57 M N 4.070 123.792 119.600 0.203 0.000 2.598 57 M HA 0.424 4.903 4.480 -0.002 0.000 0.317 57 M C -0.135 176.254 176.300 0.148 0.000 1.201 57 M CA -0.500 54.907 55.300 0.177 0.000 0.971 57 M CB 2.064 34.758 32.600 0.156 0.000 1.657 57 M HN 0.635 nan 8.290 nan 0.000 0.470 58 E N 0.310 120.584 120.200 0.122 0.000 2.313 58 E HA 0.567 4.916 4.350 -0.002 0.000 0.276 58 E C -0.374 176.280 176.600 0.090 0.000 1.031 58 E CA -0.083 56.378 56.400 0.102 0.000 0.857 58 E CB 0.934 30.682 29.700 0.080 0.000 1.040 58 E HN 0.781 nan 8.360 nan 0.000 0.408 59 G N 3.279 112.130 108.800 0.085 0.000 2.325 59 G HA2 0.007 3.966 3.960 -0.002 0.000 0.295 59 G HA3 0.007 3.966 3.960 -0.002 0.000 0.295 59 G C -1.405 173.534 174.900 0.066 0.000 1.274 59 G CA -0.888 44.255 45.100 0.071 0.000 0.857 59 G HN 0.526 nan 8.290 nan 0.000 0.499 60 D N 0.707 121.138 120.400 0.051 0.000 2.399 60 D HA 0.447 5.086 4.640 -0.002 0.000 0.241 60 D C 0.723 177.044 176.300 0.035 0.000 1.133 60 D CA 0.446 54.468 54.000 0.037 0.000 0.890 60 D CB 1.377 42.191 40.800 0.022 0.000 1.201 60 D HN 0.252 nan 8.370 nan 0.000 0.432 61 S N 0.617 116.328 115.700 0.018 0.000 2.614 61 S HA 0.206 4.674 4.470 -0.002 0.000 0.265 61 S C 0.607 175.172 174.600 -0.059 0.000 1.303 61 S CA -0.724 57.466 58.200 -0.017 0.000 1.000 61 S CB 0.574 63.770 63.200 -0.007 0.000 0.935 61 S HN 0.245 nan 8.310 nan 0.000 0.551 62 L N 2.354 123.491 121.223 -0.143 0.000 2.499 62 L HA 0.031 4.370 4.340 -0.002 0.000 0.273 62 L C 1.775 178.600 176.870 -0.075 0.000 1.195 62 L CA 0.016 54.787 54.840 -0.116 0.000 0.882 62 L CB 0.207 42.162 42.059 -0.173 0.000 1.133 62 L HN 0.775 nan 8.230 nan 0.000 0.483 63 Q N 1.555 121.327 119.800 -0.047 0.000 2.096 63 Q HA -0.133 4.205 4.340 -0.002 0.000 0.204 63 Q C -0.005 175.967 176.000 -0.047 0.000 0.982 63 Q CA 1.441 57.222 55.803 -0.037 0.000 0.850 63 Q CB 0.151 28.874 28.738 -0.025 0.000 0.901 63 Q HN 0.621 nan 8.270 nan 0.000 0.422 64 E N -1.141 119.031 120.200 -0.047 0.000 2.433 64 E HA 0.385 4.734 4.350 -0.002 0.000 0.273 64 E C -1.170 175.404 176.600 -0.044 0.000 0.950 64 E CA -0.719 55.650 56.400 -0.053 0.000 0.796 64 E CB 1.742 31.420 29.700 -0.037 0.000 1.330 64 E HN -0.025 nan 8.360 nan 0.000 0.455 65 R N 0.448 120.915 120.500 -0.056 0.000 2.349 65 R HA 0.499 4.837 4.340 -0.002 0.000 0.299 65 R C -0.349 176.000 176.300 0.082 0.000 1.027 65 R CA -0.295 55.812 56.100 0.011 0.000 0.958 65 R CB 1.320 31.521 30.300 -0.165 0.000 1.047 65 R HN 0.604 nan 8.270 nan 0.000 0.468 66 T N -2.043 112.604 114.554 0.156 0.000 2.804 66 T HA 0.132 4.481 4.350 -0.002 0.000 0.290 66 T C -0.155 174.674 174.700 0.215 0.000 1.099 66 T CA -0.692 61.494 62.100 0.144 0.000 1.011 66 T CB 0.779 69.701 68.868 0.090 0.000 1.291 66 T HN 0.565 nan 8.240 nan 0.000 0.523 67 Y N 1.015 121.342 120.300 0.045 0.000 2.529 67 Y HA 0.329 4.874 4.550 -0.008 0.000 0.290 67 Y C 0.748 176.755 175.900 0.177 0.000 1.177 67 Y CA -1.025 57.101 58.100 0.043 0.000 1.305 67 Y CB -0.621 37.841 38.460 0.004 0.000 1.047 67 Y HN 0.530 nan 8.280 nan 0.000 0.522 68 N N 2.650 121.381 118.700 0.051 0.000 2.412 68 N HA 0.000 4.739 4.740 -0.002 0.000 0.254 68 N C -0.474 175.014 175.510 -0.036 0.000 1.232 68 N CA 1.109 54.124 53.050 -0.059 0.000 0.880 68 N CB 0.178 38.637 38.487 -0.047 0.000 1.076 68 N HN 0.523 nan 8.380 nan 0.000 0.458 69 H N -0.637 118.251 119.070 -0.304 0.000 2.950 69 H HA 0.434 4.988 4.556 -0.004 0.000 0.307 69 H C -1.361 173.768 175.328 -0.332 0.000 1.403 69 H CA -0.699 55.151 56.048 -0.329 0.000 1.145 69 H CB 0.695 30.281 29.762 -0.294 0.000 1.844 69 H HN 0.280 nan 8.280 nan 0.000 0.515 70 I N 1.103 121.501 120.570 -0.287 0.000 2.465 70 I HA 0.626 4.795 4.170 -0.002 0.000 0.291 70 I C -0.311 175.698 176.117 -0.179 0.000 1.014 70 I CA -0.809 60.291 61.300 -0.332 0.000 1.093 70 I CB 1.873 39.653 38.000 -0.367 0.000 1.267 70 I HN 0.789 nan 8.210 nan 0.000 0.431 71 A N 5.952 128.614 122.820 -0.263 0.000 2.365 71 A HA 0.868 5.187 4.320 -0.002 0.000 0.318 71 A C -1.319 176.095 177.584 -0.283 0.000 1.091 71 A CA -0.330 51.635 52.037 -0.120 0.000 0.763 71 A CB 0.861 19.817 19.000 -0.072 0.000 1.248 71 A HN 0.500 nan 8.150 nan 0.000 0.442 72 F N 0.164 120.169 119.950 0.092 0.000 2.492 72 F HA 0.565 5.091 4.527 -0.000 0.000 0.327 72 F C 0.544 176.368 175.800 0.041 0.000 1.079 72 F CA -0.441 57.608 58.000 0.081 0.000 0.967 72 F CB 2.043 41.132 39.000 0.148 0.000 1.169 72 F HN 0.663 nan 8.300 nan 0.000 0.472 73 Q N 3.554 123.466 119.800 0.186 0.000 2.288 73 Q HA 0.644 4.983 4.340 -0.002 0.000 0.254 73 Q C -1.018 175.000 176.000 0.031 0.000 0.932 73 Q CA -0.120 55.736 55.803 0.088 0.000 0.902 73 Q CB 0.819 29.597 28.738 0.067 0.000 1.203 73 Q HN 0.592 nan 8.270 nan 0.000 0.415 74 I N -0.806 119.744 120.570 -0.034 0.000 3.102 74 I HA 0.482 4.651 4.170 -0.002 0.000 0.310 74 I C -1.091 174.996 176.117 -0.050 0.000 1.246 74 I CA -1.376 59.884 61.300 -0.067 0.000 0.979 74 I CB 2.112 40.009 38.000 -0.172 0.000 1.267 74 I HN 0.360 nan 8.210 nan 0.000 0.451 75 Q N 1.882 121.675 119.800 -0.011 0.000 2.261 75 Q HA 0.231 4.570 4.340 -0.002 0.000 0.252 75 Q C 1.160 177.155 176.000 -0.008 0.000 0.915 75 Q CA 0.284 56.081 55.803 -0.011 0.000 0.915 75 Q CB 1.936 30.681 28.738 0.012 0.000 1.204 75 Q HN 0.951 nan 8.270 nan 0.000 0.421 76 S N 2.079 117.761 115.700 -0.031 0.000 2.407 76 S HA -0.258 4.211 4.470 -0.002 0.000 0.235 76 S C 1.161 175.766 174.600 0.007 0.000 1.036 76 S CA 1.631 59.819 58.200 -0.021 0.000 1.013 76 S CB 0.004 63.188 63.200 -0.027 0.000 0.820 76 S HN 0.558 nan 8.310 nan 0.000 0.476 77 E N 1.692 121.899 120.200 0.010 0.000 2.267 77 E HA -0.100 4.249 4.350 -0.002 0.000 0.197 77 E C 1.885 178.501 176.600 0.027 0.000 0.998 77 E CA 1.458 57.867 56.400 0.014 0.000 0.830 77 E CB -0.285 29.422 29.700 0.011 0.000 0.751 77 E HN 0.848 nan 8.360 nan 0.000 0.491 78 E N -0.528 119.708 120.200 0.060 0.000 2.472 78 E HA 0.022 4.371 4.350 -0.002 0.000 0.196 78 E C 1.710 178.403 176.600 0.156 0.000 1.033 78 E CA 0.109 56.579 56.400 0.116 0.000 0.886 78 E CB 0.367 30.221 29.700 0.257 0.000 0.944 78 E HN 0.029 nan 8.360 nan 0.000 0.492 79 V N 2.070 122.042 119.914 0.097 0.000 2.317 79 V HA -0.334 3.785 4.120 -0.002 0.000 0.251 79 V C 1.592 177.726 176.094 0.066 0.000 1.065 79 V CA 2.342 64.693 62.300 0.085 0.000 1.049 79 V CB -0.485 31.364 31.823 0.045 0.000 0.651 79 V HN 0.214 nan 8.190 nan 0.000 0.450 80 D N -0.656 119.761 120.400 0.028 0.000 2.097 80 D HA -0.161 4.478 4.640 -0.002 0.000 0.195 80 D C 2.234 178.509 176.300 -0.043 0.000 0.989 80 D CA 1.440 55.438 54.000 -0.004 0.000 0.827 80 D CB -0.225 40.566 40.800 -0.014 0.000 0.966 80 D HN 0.565 nan 8.370 nan 0.000 0.456 81 E N -0.508 119.644 120.200 -0.081 0.000 2.033 81 E HA -0.241 4.107 4.350 -0.002 0.000 0.199 81 E C 1.926 178.353 176.600 -0.288 0.000 1.011 81 E CA 1.197 57.469 56.400 -0.215 0.000 0.815 81 E CB -0.201 29.307 29.700 -0.319 0.000 0.755 81 E HN 0.425 nan 8.360 nan 0.000 0.451 82 Y N 0.405 120.628 120.300 -0.128 0.000 2.352 82 Y HA -0.131 4.418 4.550 -0.001 0.000 0.292 82 Y C 2.686 178.464 175.900 -0.202 0.000 1.136 82 Y CA 1.468 59.452 58.100 -0.192 0.000 1.227 82 Y CB -0.222 38.116 38.460 -0.203 0.000 0.991 82 Y HN 0.106 nan 8.280 nan 0.000 0.545 83 T N -0.569 113.983 114.554 -0.003 0.000 2.788 83 T HA -0.196 4.153 4.350 -0.002 0.000 0.268 83 T C 1.663 176.322 174.700 -0.068 0.000 1.044 83 T CA 1.689 63.770 62.100 -0.032 0.000 1.139 83 T CB -0.126 68.743 68.868 0.002 0.000 0.867 83 T HN 0.220 nan 8.240 nan 0.000 0.454 84 E N 0.851 121.003 120.200 -0.081 0.000 2.076 84 E HA 0.062 4.411 4.350 -0.002 0.000 0.190 84 E C 2.399 178.932 176.600 -0.113 0.000 0.979 84 E CA 0.767 57.116 56.400 -0.084 0.000 0.807 84 E CB 0.007 29.657 29.700 -0.083 0.000 0.761 84 E HN 0.322 nan 8.360 nan 0.000 0.454 85 R N -0.055 120.346 120.500 -0.166 0.000 2.105 85 R HA -0.078 4.261 4.340 -0.002 0.000 0.239 85 R C 2.334 178.528 176.300 -0.176 0.000 1.135 85 R CA 1.492 57.480 56.100 -0.188 0.000 0.967 85 R CB -0.351 29.782 30.300 -0.279 0.000 0.861 85 R HN 0.269 nan 8.270 nan 0.000 0.442 86 I N 0.709 121.147 120.570 -0.220 0.000 2.286 86 I HA -0.237 3.931 4.170 -0.002 0.000 0.245 86 I C 2.563 178.604 176.117 -0.127 0.000 1.104 86 I CA 1.032 62.166 61.300 -0.275 0.000 1.397 86 I CB -0.249 37.440 38.000 -0.519 0.000 1.072 86 I HN 0.140 nan 8.210 nan 0.000 0.417 87 K N 1.654 122.001 120.400 -0.088 0.000 2.152 87 K HA -0.182 4.136 4.320 -0.002 0.000 0.206 87 K C 2.028 178.625 176.600 -0.005 0.000 1.048 87 K CA 1.454 57.726 56.287 -0.026 0.000 0.933 87 K CB -0.035 32.453 32.500 -0.021 0.000 0.721 87 K HN 0.306 nan 8.250 nan 0.000 0.447 88 A N 0.759 123.566 122.820 -0.022 0.000 2.119 88 A HA -0.010 4.309 4.320 -0.002 0.000 0.217 88 A C 1.750 179.358 177.584 0.040 0.000 1.153 88 A CA 0.590 52.627 52.037 -0.000 0.000 0.692 88 A CB -0.133 18.852 19.000 -0.024 0.000 0.799 88 A HN 0.277 nan 8.150 nan 0.000 0.458 89 L N -1.045 120.213 121.223 0.058 0.000 2.591 89 L HA 0.095 4.434 4.340 -0.002 0.000 0.228 89 L C 1.705 178.687 176.870 0.186 0.000 1.133 89 L CA 1.128 56.058 54.840 0.151 0.000 0.880 89 L CB -1.030 41.151 42.059 0.203 0.000 1.033 89 L HN 0.615 nan 8.230 nan 0.000 0.450 90 G N 0.951 109.824 108.800 0.121 0.000 2.153 90 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.252 90 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.252 90 G C 0.449 175.433 174.900 0.139 0.000 0.994 90 G CA 0.515 45.693 45.100 0.129 0.000 0.698 90 G HN 0.317 nan 8.290 nan 0.000 0.521 91 V N -2.360 117.620 119.914 0.109 0.000 2.686 91 V HA 0.702 4.820 4.120 -0.002 0.000 0.295 91 V C 0.504 176.687 176.094 0.148 0.000 1.057 91 V CA -1.255 61.102 62.300 0.095 0.000 1.012 91 V CB 1.430 33.287 31.823 0.055 0.000 1.006 91 V HN 0.338 nan 8.190 nan 0.000 0.477 92 E N 4.071 124.378 120.200 0.177 0.000 2.376 92 E HA 0.322 4.671 4.350 -0.002 0.000 0.266 92 E C -0.537 176.234 176.600 0.285 0.000 1.009 92 E CA 0.359 56.879 56.400 0.200 0.000 0.902 92 E CB 0.673 30.483 29.700 0.184 0.000 0.972 92 E HN 0.675 nan 8.360 nan 0.000 0.439 93 M N 3.306 123.043 119.600 0.228 0.000 2.181 93 M HA 0.267 4.746 4.480 -0.002 0.000 0.323 93 M C -0.298 176.130 176.300 0.213 0.000 1.004 93 M CA -1.042 54.412 55.300 0.256 0.000 0.941 93 M CB 1.442 34.154 32.600 0.186 0.000 1.579 93 M HN 0.110 nan 8.290 nan 0.000 0.427 94 K N 3.394 123.936 120.400 0.237 0.000 2.230 94 K HA 0.362 4.681 4.320 -0.002 0.000 0.253 94 K C -2.112 174.567 176.600 0.131 0.000 1.008 94 K CA -1.008 55.375 56.287 0.160 0.000 0.910 94 K CB -0.073 32.490 32.500 0.105 0.000 0.994 94 K HN 0.439 nan 8.250 nan 0.000 0.495 95 P HA 0.138 nan 4.420 nan 0.000 0.276 95 P C -0.613 176.732 177.300 0.075 0.000 1.252 95 P CA -0.345 62.795 63.100 0.067 0.000 0.802 95 P CB 0.653 32.375 31.700 0.036 0.000 1.035 96 E N 1.224 121.473 120.200 0.082 0.000 2.414 96 E HA 0.042 4.390 4.350 -0.002 0.000 0.263 96 E C 0.303 176.940 176.600 0.062 0.000 1.000 96 E CA 0.235 56.694 56.400 0.099 0.000 0.914 96 E CB 0.532 30.284 29.700 0.088 0.000 0.948 96 E HN 0.276 nan 8.360 nan 0.000 0.444 97 R N 3.039 123.585 120.500 0.077 0.000 2.560 97 R HA 0.262 4.601 4.340 -0.002 0.000 0.270 97 R C -2.050 174.272 176.300 0.037 0.000 1.074 97 R CA -1.601 54.512 56.100 0.022 0.000 1.140 97 R CB -0.081 30.227 30.300 0.013 0.000 1.073 97 R HN 0.329 nan 8.270 nan 0.000 0.527 98 P HA 0.087 nan 4.420 nan 0.000 0.270 98 P C -0.922 176.400 177.300 0.036 0.000 1.223 98 P CA -0.070 63.041 63.100 0.017 0.000 0.785 98 P CB 0.624 32.322 31.700 -0.003 0.000 0.923 99 R N -0.679 119.846 120.500 0.041 0.000 2.728 99 R HA 0.589 4.927 4.340 -0.002 0.000 0.274 99 R C -1.197 175.130 176.300 0.046 0.000 1.032 99 R CA -1.013 55.118 56.100 0.052 0.000 0.866 99 R CB 0.365 30.711 30.300 0.076 0.000 1.263 99 R HN 0.226 nan 8.270 nan 0.000 0.475 100 V N -0.697 119.247 119.914 0.049 0.000 3.109 100 V HA 0.239 4.358 4.120 -0.002 0.000 0.317 100 V C 1.647 177.771 176.094 0.050 0.000 1.074 100 V CA -0.380 61.948 62.300 0.046 0.000 1.033 100 V CB 1.646 33.497 31.823 0.046 0.000 1.111 100 V HN 1.008 nan 8.190 nan 0.000 0.458 101 Q N 1.691 121.518 119.800 0.045 0.000 2.135 101 Q HA -0.105 4.234 4.340 -0.002 0.000 0.204 101 Q C 1.762 177.792 176.000 0.050 0.000 0.981 101 Q CA 2.615 58.444 55.803 0.044 0.000 0.856 101 Q CB -1.323 27.437 28.738 0.036 0.000 0.902 101 Q HN 1.093 nan 8.270 nan 0.000 0.425 102 G N 0.761 109.594 108.800 0.055 0.000 2.471 102 G HA2 -0.155 3.804 3.960 -0.002 0.000 0.219 102 G HA3 -0.155 3.804 3.960 -0.002 0.000 0.219 102 G C 0.296 175.242 174.900 0.077 0.000 1.125 102 G CA 0.084 45.221 45.100 0.062 0.000 0.775 102 G HN 0.477 nan 8.290 nan 0.000 0.548 103 E N 0.114 120.365 120.200 0.085 0.000 2.383 103 E HA 0.433 4.781 4.350 -0.002 0.000 0.264 103 E C 0.603 177.283 176.600 0.134 0.000 1.050 103 E CA -0.192 56.282 56.400 0.123 0.000 0.896 103 E CB 1.091 30.858 29.700 0.112 0.000 0.982 103 E HN 0.181 nan 8.360 nan 0.000 0.424 104 G N 1.351 110.279 108.800 0.213 0.000 2.552 104 G HA2 0.303 4.262 3.960 -0.002 0.000 0.318 104 G HA3 0.303 4.262 3.960 -0.002 0.000 0.318 104 G C -0.379 174.603 174.900 0.138 0.000 1.240 104 G CA -0.731 44.432 45.100 0.106 0.000 1.002 104 G HN 0.266 nan 8.290 nan 0.000 0.493 105 R N -0.206 120.320 120.500 0.043 0.000 2.543 105 R HA 0.451 4.789 4.340 -0.002 0.000 0.277 105 R C -0.451 175.918 176.300 0.115 0.000 1.074 105 R CA 0.048 56.193 56.100 0.075 0.000 1.076 105 R CB 1.006 31.328 30.300 0.036 0.000 0.993 105 R HN 0.334 nan 8.270 nan 0.000 0.459 106 S N 1.508 117.303 115.700 0.157 0.000 2.570 106 S HA 0.612 5.081 4.470 -0.002 0.000 0.286 106 S C -0.403 174.262 174.600 0.107 0.000 1.099 106 S CA -0.669 57.612 58.200 0.136 0.000 0.913 106 S CB 1.789 65.068 63.200 0.131 0.000 1.085 106 S HN 0.394 nan 8.310 nan 0.000 0.480 107 I N 2.537 123.138 120.570 0.052 0.000 2.418 107 I HA 0.389 4.558 4.170 -0.002 0.000 0.287 107 I C -1.521 174.710 176.117 0.190 0.000 1.008 107 I CA -0.520 60.874 61.300 0.157 0.000 1.104 107 I CB 1.356 39.445 38.000 0.148 0.000 1.264 107 I HN 0.575 nan 8.210 nan 0.000 0.438 108 Y N 6.814 127.264 120.300 0.251 0.000 2.352 108 Y HA 0.626 5.175 4.550 -0.002 0.000 0.339 108 Y C -0.281 175.796 175.900 0.295 0.000 0.992 108 Y CA -0.609 57.593 58.100 0.170 0.000 1.100 108 Y CB 1.667 40.141 38.460 0.023 0.000 1.192 108 Y HN 0.456 nan 8.280 nan 0.000 0.458 109 F N 0.147 120.199 119.950 0.171 0.000 2.686 109 F HA 0.682 5.208 4.527 -0.000 0.000 0.311 109 F C -2.192 173.651 175.800 0.072 0.000 1.128 109 F CA -1.849 56.239 58.000 0.145 0.000 0.946 109 F CB 1.243 40.348 39.000 0.175 0.000 1.336 109 F HN 0.229 nan 8.300 nan 0.000 0.457 110 Y N 1.185 121.643 120.300 0.264 0.000 2.496 110 Y HA 0.376 4.924 4.550 -0.004 0.000 0.331 110 Y C 0.319 176.277 175.900 0.096 0.000 1.140 110 Y CA -0.383 57.808 58.100 0.151 0.000 1.166 110 Y CB 1.245 39.754 38.460 0.082 0.000 1.249 110 Y HN 0.772 nan 8.280 nan 0.000 0.479 111 D N 0.021 120.509 120.400 0.148 0.000 2.358 111 D HA 0.071 4.709 4.640 -0.002 0.000 0.287 111 D C -0.092 175.913 176.300 -0.491 0.000 1.181 111 D CA 0.091 53.786 54.000 -0.508 0.000 1.103 111 D CB -0.106 40.490 40.800 -0.339 0.000 1.168 111 D HN 0.431 nan 8.370 nan 0.000 0.552 112 F N -1.266 118.611 119.950 -0.122 0.000 2.647 112 F HA 0.338 4.864 4.527 -0.001 0.000 0.300 112 F C 0.086 175.891 175.800 0.007 0.000 1.106 112 F CA -0.447 57.526 58.000 -0.046 0.000 1.313 112 F CB 0.304 39.262 39.000 -0.070 0.000 1.007 112 F HN -0.006 nan 8.300 nan 0.000 0.536 113 D N -0.931 119.565 120.400 0.161 0.000 2.692 113 D HA 0.106 4.745 4.640 -0.002 0.000 0.290 113 D C -0.103 176.127 176.300 -0.116 0.000 1.455 113 D CA -0.080 53.953 54.000 0.056 0.000 0.796 113 D CB 0.015 40.894 40.800 0.132 0.000 1.131 113 D HN -0.121 nan 8.370 nan 0.000 0.467 114 N N 0.780 119.487 118.700 0.011 0.000 2.741 114 N HA -0.200 4.539 4.740 -0.002 0.000 0.250 114 N C -1.039 174.566 175.510 0.157 0.000 1.115 114 N CA 0.777 53.857 53.050 0.050 0.000 0.724 114 N CB -1.751 36.681 38.487 -0.092 0.000 1.090 114 N HN 0.556 nan 8.380 nan 0.000 0.558 115 H N -0.003 119.216 119.070 0.248 0.000 2.562 115 H HA 0.395 4.949 4.556 -0.003 0.000 0.314 115 H C 0.358 175.641 175.328 -0.075 0.000 1.079 115 H CA -0.680 55.393 56.048 0.041 0.000 1.349 115 H CB 1.035 30.791 29.762 -0.011 0.000 1.432 115 H HN 0.074 nan 8.280 nan 0.000 0.479 116 L N 4.802 125.918 121.223 -0.179 0.000 2.281 116 L HA 0.311 4.649 4.340 -0.002 0.000 0.285 116 L C -1.454 175.124 176.870 -0.487 0.000 1.074 116 L CA 0.202 54.733 54.840 -0.516 0.000 0.817 116 L CB -0.448 41.356 42.059 -0.426 0.000 1.168 116 L HN 0.448 nan 8.230 nan 0.000 0.434 117 F N 3.375 123.054 119.950 -0.451 0.000 2.523 117 F HA 0.608 5.135 4.527 0.001 0.000 0.329 117 F C 0.148 175.622 175.800 -0.542 0.000 1.061 117 F CA -0.500 57.230 58.000 -0.451 0.000 0.967 117 F CB 1.759 40.368 39.000 -0.652 0.000 1.218 117 F HN 0.470 nan 8.300 nan 0.000 0.480 118 E N 2.227 122.405 120.200 -0.037 0.000 2.331 118 E HA 0.469 4.817 4.350 -0.002 0.000 0.275 118 E C -2.001 174.690 176.600 0.152 0.000 0.895 118 E CA -0.609 55.694 56.400 -0.163 0.000 0.753 118 E CB 1.942 31.335 29.700 -0.512 0.000 1.216 118 E HN 0.583 nan 8.360 nan 0.000 0.434 119 L N 4.168 125.478 121.223 0.144 0.000 2.316 119 L HA 0.350 4.689 4.340 -0.002 0.000 0.280 119 L C -0.739 176.174 176.870 0.072 0.000 1.006 119 L CA -0.826 54.090 54.840 0.127 0.000 0.836 119 L CB 1.095 43.158 42.059 0.008 0.000 1.221 119 L HN 0.553 nan 8.230 nan 0.000 0.418 120 H N 3.266 122.321 119.070 -0.025 0.000 2.519 120 H HA 0.523 5.079 4.556 0.000 0.000 0.316 120 H C -0.325 174.995 175.328 -0.013 0.000 1.065 120 H CA -0.516 55.512 56.048 -0.034 0.000 1.264 120 H CB 1.674 31.414 29.762 -0.037 0.000 1.413 120 H HN 0.616 nan 8.280 nan 0.000 0.465 121 A N 4.475 127.020 122.820 -0.459 0.000 2.506 121 A HA 0.639 4.958 4.320 -0.002 0.000 0.320 121 A C 0.244 177.419 177.584 -0.681 0.000 1.424 121 A CA 0.383 52.186 52.037 -0.391 0.000 1.044 121 A CB -0.759 18.137 19.000 -0.174 0.000 1.140 121 A HN 1.052 nan 8.150 nan 0.000 0.538 122 G N 0.705 109.133 108.800 -0.621 0.000 2.358 122 G HA2 0.523 4.482 3.960 -0.002 0.000 0.303 122 G HA3 0.523 4.482 3.960 -0.002 0.000 0.303 122 G C -0.598 174.255 174.900 -0.078 0.000 1.537 122 G CA -0.023 44.857 45.100 -0.367 0.000 0.928 122 G HN 1.396 nan 8.290 nan 0.000 0.656 123 T N -1.165 113.419 114.554 0.049 0.000 2.940 123 T HA 0.594 4.943 4.350 -0.002 0.000 0.288 123 T C 1.282 176.042 174.700 0.100 0.000 1.045 123 T CA -0.201 61.946 62.100 0.079 0.000 1.018 123 T CB 1.804 70.694 68.868 0.037 0.000 1.151 123 T HN 1.266 nan 8.240 nan 0.000 0.529 124 L N 0.781 122.043 121.223 0.065 0.000 2.046 124 L HA 0.083 4.422 4.340 -0.002 0.000 0.208 124 L C 2.572 179.467 176.870 0.042 0.000 1.077 124 L CA 2.236 57.100 54.840 0.040 0.000 0.747 124 L CB -1.303 40.763 42.059 0.012 0.000 0.896 124 L HN 0.987 nan 8.230 nan 0.000 0.432 125 E N -0.204 120.019 120.200 0.039 0.000 2.048 125 E HA -0.322 4.026 4.350 -0.002 0.000 0.202 125 E C 2.163 178.791 176.600 0.047 0.000 1.021 125 E CA 2.319 58.742 56.400 0.039 0.000 0.825 125 E CB -0.402 29.317 29.700 0.031 0.000 0.756 125 E HN 0.677 nan 8.360 nan 0.000 0.454 126 Q N -0.475 119.355 119.800 0.049 0.000 2.096 126 Q HA -0.203 4.136 4.340 -0.002 0.000 0.204 126 Q C 2.451 178.490 176.000 0.064 0.000 0.982 126 Q CA 1.699 57.534 55.803 0.052 0.000 0.850 126 Q CB -0.210 28.558 28.738 0.049 0.000 0.901 126 Q HN 0.190 nan 8.270 nan 0.000 0.422 127 R N 0.677 121.220 120.500 0.072 0.000 2.070 127 R HA -0.081 4.258 4.340 -0.002 0.000 0.233 127 R C 2.001 178.342 176.300 0.069 0.000 1.137 127 R CA 1.090 57.230 56.100 0.067 0.000 0.945 127 R CB -0.142 30.189 30.300 0.051 0.000 0.845 127 R HN 0.204 nan 8.270 nan 0.000 0.430 128 L N 1.010 122.274 121.223 0.068 0.000 2.549 128 L HA -0.084 4.255 4.340 -0.002 0.000 0.229 128 L C 2.134 179.085 176.870 0.135 0.000 1.158 128 L CA 0.458 55.368 54.840 0.117 0.000 0.842 128 L CB -0.300 41.822 42.059 0.105 0.000 0.952 128 L HN 0.151 nan 8.230 nan 0.000 0.452 129 K N 1.300 121.754 120.400 0.090 0.000 2.020 129 K HA -0.235 4.084 4.320 -0.002 0.000 0.212 129 K C 2.483 179.128 176.600 0.074 0.000 1.050 129 K CA 2.330 58.659 56.287 0.070 0.000 0.929 129 K CB -0.290 32.242 32.500 0.053 0.000 0.714 129 K HN 0.206 nan 8.250 nan 0.000 0.443 130 R N 0.007 120.559 120.500 0.087 0.000 2.075 130 R HA -0.148 4.191 4.340 -0.002 0.000 0.230 130 R C 2.468 178.831 176.300 0.105 0.000 1.140 130 R CA 2.062 58.211 56.100 0.083 0.000 0.928 130 R CB -2.010 28.341 30.300 0.086 0.000 0.834 130 R HN 0.568 nan 8.270 nan 0.000 0.429 131 Y N 1.768 122.076 120.300 0.013 0.000 2.283 131 Y HA -0.203 4.345 4.550 -0.003 0.000 0.285 131 Y C 1.852 177.756 175.900 0.008 0.000 1.176 131 Y CA 1.485 59.591 58.100 0.010 0.000 1.229 131 Y CB -1.346 37.120 38.460 0.010 0.000 0.975 131 Y HN 0.846 nan 8.280 nan 0.000 0.537 132 H N 0.000 119.110 119.070 0.067 0.000 2.539 132 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 132 H CA 0.000 56.041 56.048 -0.013 0.000 1.023 132 H CB 0.000 29.784 29.762 0.037 0.000 1.292 132 H HN 0.000 nan 8.280 nan 0.000 0.496