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 2f0x_1_D DATA FIRST_RESID 5 DATA SEQUENCE TQSLREVIKA XTKARNFERV LGKITLVSAA PGKVICEXKV EEEHTNAIGT DATA SEQUENCE LHGGLTATLV DNISTXALLC TERGAPGVSV DXNITYXSPA KLGEDIVITA DATA SEQUENCE HVLKQGKTLA FTSVDLTNKA TGKLIAQGRH TKHL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.696 174.700 -0.006 0.000 1.109 5 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 5 T CB 0.000 68.864 68.868 -0.007 0.000 0.612 6 Q N 1.861 121.659 119.800 -0.005 0.000 2.135 6 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 6 Q C 2.294 178.292 176.000 -0.004 0.000 0.981 6 Q CA 2.792 58.592 55.803 -0.004 0.000 0.856 6 Q CB -1.443 27.293 28.738 -0.003 0.000 0.902 6 Q HN 0.671 nan 8.270 nan 0.000 0.425 7 S N 0.683 116.380 115.700 -0.004 0.000 2.354 7 S HA -0.120 4.350 4.470 -0.000 0.000 0.219 7 S C 1.983 176.581 174.600 -0.004 0.000 1.035 7 S CA 1.313 59.511 58.200 -0.004 0.000 1.037 7 S CB -0.518 62.680 63.200 -0.003 0.000 0.956 7 S HN 0.541 nan 8.310 nan 0.000 0.428 8 L N 1.924 123.144 121.223 -0.005 0.000 2.261 8 L HA 0.002 4.342 4.340 -0.000 0.000 0.216 8 L C 2.295 179.161 176.870 -0.006 0.000 1.114 8 L CA 1.483 56.320 54.840 -0.006 0.000 0.777 8 L CB -0.552 41.502 42.059 -0.008 0.000 0.910 8 L HN 0.163 nan 8.230 nan 0.000 0.440 9 R N -1.038 119.458 120.500 -0.006 0.000 2.115 9 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 9 R C 1.972 178.269 176.300 -0.005 0.000 1.111 9 R CA 0.977 57.073 56.100 -0.006 0.000 0.976 9 R CB 0.084 30.380 30.300 -0.006 0.000 0.870 9 R HN 0.345 nan 8.270 nan 0.000 0.445 10 E N -0.050 120.148 120.200 -0.004 0.000 2.072 10 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 10 E C 2.032 178.630 176.600 -0.003 0.000 0.982 10 E CA 1.040 57.438 56.400 -0.003 0.000 0.803 10 E CB -0.227 29.472 29.700 -0.003 0.000 0.755 10 E HN 0.155 nan 8.360 nan 0.000 0.453 11 V N 1.731 121.643 119.914 -0.003 0.000 2.453 11 V HA -0.243 3.877 4.120 -0.000 0.000 0.252 11 V C 2.333 178.425 176.094 -0.003 0.000 1.068 11 V CA 1.471 63.770 62.300 -0.002 0.000 1.070 11 V CB -0.517 31.306 31.823 -0.001 0.000 0.664 11 V HN 0.214 nan 8.190 nan 0.000 0.461 12 I N 0.250 120.817 120.570 -0.005 0.000 2.500 12 I HA -0.117 4.053 4.170 -0.000 0.000 0.252 12 I C 2.832 178.945 176.117 -0.008 0.000 1.142 12 I CA 1.319 62.614 61.300 -0.008 0.000 1.451 12 I CB -0.636 37.359 38.000 -0.009 0.000 1.093 12 I HN 0.348 nan 8.210 nan 0.000 0.430 13 K N 1.599 121.996 120.400 -0.006 0.000 2.147 13 K HA 0.141 4.461 4.320 -0.000 0.000 0.205 13 K C 1.408 178.005 176.600 -0.006 0.000 1.049 13 K CA 1.116 57.400 56.287 -0.005 0.000 0.936 13 K CB -1.065 31.433 32.500 -0.004 0.000 0.722 13 K HN 0.432 nan 8.250 nan 0.000 0.446 17 K N 1.273 121.666 120.400 -0.012 0.000 2.370 17 K HA 0.847 5.167 4.320 -0.000 0.000 0.194 17 K C 1.046 177.642 176.600 -0.008 0.000 1.070 17 K CA 0.720 57.002 56.287 -0.009 0.000 0.998 17 K CB -0.168 32.328 32.500 -0.006 0.000 0.911 17 K HN 0.672 nan 8.250 nan 0.000 0.533 18 A N 0.539 123.355 122.820 -0.008 0.000 2.507 18 A HA 0.467 4.787 4.320 -0.000 0.000 0.235 18 A C 1.677 179.259 177.584 -0.004 0.000 1.070 18 A CA 0.596 52.632 52.037 -0.003 0.000 0.768 18 A CB 0.132 19.132 19.000 0.000 0.000 1.011 18 A HN 0.912 nan 8.150 nan 0.000 0.502 19 R N 1.311 121.815 120.500 0.006 0.000 2.308 19 R HA 0.107 4.447 4.340 -0.000 0.000 0.202 19 R C 0.717 177.033 176.300 0.028 0.000 0.898 19 R CA 1.097 57.204 56.100 0.011 0.000 1.046 19 R CB -1.314 28.993 30.300 0.012 0.000 1.026 19 R HN 1.032 nan 8.270 nan 0.000 0.512 20 N N -1.253 117.470 118.700 0.039 0.000 2.332 20 N HA 0.101 4.841 4.740 -0.000 0.000 0.282 20 N C 0.520 176.096 175.510 0.110 0.000 1.288 20 N CA -0.316 52.782 53.050 0.080 0.000 0.949 20 N CB -0.294 38.240 38.487 0.079 0.000 1.108 20 N HN -0.005 nan 8.380 nan 0.000 0.542 21 F N -0.118 119.833 119.950 0.001 0.000 2.604 21 F HA 0.064 4.591 4.527 -0.000 0.000 0.298 21 F C 1.682 177.484 175.800 0.003 0.000 1.131 21 F CA 0.747 58.748 58.000 0.000 0.000 1.457 21 F CB -0.127 38.873 39.000 -0.000 0.000 1.095 21 F HN 0.389 nan 8.300 nan 0.000 0.574 22 E N 0.685 120.899 120.200 0.023 0.000 2.265 22 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 22 E C 2.180 178.716 176.600 -0.107 0.000 0.996 22 E CA 0.918 57.298 56.400 -0.033 0.000 0.832 22 E CB -0.473 29.235 29.700 0.013 0.000 0.756 22 E HN 0.618 nan 8.360 nan 0.000 0.491 23 R N 1.158 121.585 120.500 -0.120 0.000 2.200 23 R HA -0.079 4.261 4.340 -0.000 0.000 0.234 23 R C 2.225 178.432 176.300 -0.155 0.000 1.127 23 R CA 1.492 57.525 56.100 -0.111 0.000 0.989 23 R CB -1.160 29.088 30.300 -0.087 0.000 0.869 23 R HN 0.182 nan 8.270 nan 0.000 0.459 24 V N -0.787 118.948 119.914 -0.297 0.000 3.078 24 V HA -0.010 4.110 4.120 -0.000 0.000 0.265 24 V C 1.576 177.589 176.094 -0.135 0.000 1.122 24 V CA 1.234 63.366 62.300 -0.279 0.000 1.141 24 V CB -0.432 31.054 31.823 -0.562 0.000 0.735 24 V HN 0.304 nan 8.190 nan 0.000 0.498 25 L N 0.746 121.895 121.223 -0.124 0.000 2.667 25 L HA 0.398 4.738 4.340 -0.000 0.000 0.232 25 L C 2.449 179.298 176.870 -0.035 0.000 1.138 25 L CA 0.480 55.276 54.840 -0.074 0.000 0.921 25 L CB -0.534 41.485 42.059 -0.067 0.000 1.180 25 L HN 0.417 nan 8.230 nan 0.000 0.487 26 G N 0.618 109.405 108.800 -0.022 0.000 2.475 26 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 26 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 26 G C 1.608 176.516 174.900 0.014 0.000 1.125 26 G CA 0.540 45.636 45.100 -0.006 0.000 0.755 26 G HN 0.163 nan 8.290 nan 0.000 0.565 27 K N 0.475 120.905 120.400 0.050 0.000 2.459 27 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 27 K C 1.368 177.979 176.600 0.019 0.000 1.030 27 K CA -0.213 56.112 56.287 0.063 0.000 1.026 27 K CB -0.295 32.314 32.500 0.181 0.000 0.809 27 K HN 0.665 nan 8.250 nan 0.000 0.504 28 I N -0.208 120.353 120.570 -0.015 0.000 2.882 28 I HA 0.123 4.293 4.170 -0.000 0.000 0.286 28 I C 0.121 176.229 176.117 -0.016 0.000 1.139 28 I CA -0.439 60.843 61.300 -0.030 0.000 1.379 28 I CB 0.828 38.802 38.000 -0.044 0.000 1.410 28 I HN -0.120 nan 8.210 nan 0.000 0.594 29 T N 3.324 117.869 114.554 -0.016 0.000 2.900 29 T HA 0.576 4.925 4.350 -0.000 0.000 0.295 29 T C -0.704 173.987 174.700 -0.015 0.000 1.044 29 T CA -0.827 61.267 62.100 -0.011 0.000 0.995 29 T CB 1.786 70.650 68.868 -0.007 0.000 1.072 29 T HN 0.654 nan 8.240 nan 0.000 0.473 30 L N 3.403 124.619 121.223 -0.013 0.000 2.292 30 L HA 0.576 4.916 4.340 -0.000 0.000 0.284 30 L C 0.549 177.411 176.870 -0.013 0.000 1.065 30 L CA -0.050 54.781 54.840 -0.015 0.000 0.806 30 L CB 1.068 43.119 42.059 -0.013 0.000 1.175 30 L HN 0.716 nan 8.230 nan 0.000 0.431 31 V N 2.351 122.255 119.914 -0.016 0.000 2.627 31 V HA 0.319 4.439 4.120 -0.000 0.000 0.239 31 V C 0.573 176.659 176.094 -0.014 0.000 1.077 31 V CA 1.037 63.329 62.300 -0.013 0.000 1.103 31 V CB 0.272 32.087 31.823 -0.014 0.000 0.802 31 V HN 0.911 nan 8.190 nan 0.000 0.482 32 S N -0.888 114.800 115.700 -0.019 0.000 2.565 32 S HA 0.840 5.310 4.470 -0.000 0.000 0.269 32 S C -0.982 173.603 174.600 -0.025 0.000 1.153 32 S CA -0.081 58.108 58.200 -0.019 0.000 0.835 32 S CB 2.221 65.410 63.200 -0.017 0.000 1.122 32 S HN 0.863 nan 8.310 nan 0.000 0.462 33 A N 0.597 123.405 122.820 -0.020 0.000 2.398 33 A HA 1.005 5.325 4.320 -0.000 0.000 0.301 33 A C -0.293 177.281 177.584 -0.016 0.000 1.041 33 A CA -0.337 51.687 52.037 -0.022 0.000 0.711 33 A CB 1.132 20.122 19.000 -0.016 0.000 1.240 33 A HN 2.117 nan 8.150 nan 0.000 0.420 34 A N 2.441 125.250 122.820 -0.018 0.000 2.593 34 A HA 0.942 5.262 4.320 -0.000 0.000 0.290 34 A C -3.159 174.423 177.584 -0.004 0.000 1.126 34 A CA -1.720 50.312 52.037 -0.008 0.000 0.695 34 A CB 0.827 19.825 19.000 -0.004 0.000 1.290 34 A HN 0.499 nan 8.150 nan 0.000 0.414 35 P HA 0.251 nan 4.420 nan 0.000 0.260 35 P C 0.951 178.261 177.300 0.017 0.000 1.185 35 P CA 2.318 65.424 63.100 0.011 0.000 0.763 35 P CB 0.331 32.040 31.700 0.015 0.000 0.776 36 G N 2.284 111.093 108.800 0.015 0.000 2.187 36 G HA2 -0.306 3.653 3.960 -0.000 0.000 0.261 36 G HA3 -0.306 3.653 3.960 -0.000 0.000 0.261 36 G C 0.108 175.014 174.900 0.009 0.000 1.000 36 G CA 0.465 45.581 45.100 0.026 0.000 0.718 36 G HN 0.693 nan 8.290 nan 0.000 0.519 37 K N -0.475 119.905 120.400 -0.033 0.000 2.615 37 K HA 0.577 4.897 4.320 -0.000 0.000 0.249 37 K C -1.154 175.380 176.600 -0.110 0.000 0.977 37 K CA -0.734 55.480 56.287 -0.121 0.000 0.833 37 K CB 2.026 34.449 32.500 -0.129 0.000 1.208 37 K HN 0.105 nan 8.250 nan 0.000 0.443 38 V N 5.822 125.658 119.914 -0.129 0.000 2.656 38 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 38 V C -0.518 175.516 176.094 -0.099 0.000 1.051 38 V CA -0.775 61.473 62.300 -0.086 0.000 0.893 38 V CB 1.870 33.662 31.823 -0.052 0.000 0.999 38 V HN 0.683 nan 8.190 nan 0.000 0.426 39 I N 3.882 124.409 120.570 -0.072 0.000 2.418 39 I HA 0.545 4.715 4.170 -0.000 0.000 0.287 39 I C -0.462 175.632 176.117 -0.039 0.000 1.008 39 I CA -0.110 61.154 61.300 -0.059 0.000 1.104 39 I CB 1.608 39.578 38.000 -0.050 0.000 1.264 39 I HN 0.553 nan 8.210 nan 0.000 0.438 40 C N 4.303 123.582 119.300 -0.035 0.000 2.771 40 C HA 0.655 5.115 4.460 -0.000 0.000 0.333 40 C C 0.151 175.125 174.990 -0.027 0.000 1.267 40 C CA -0.443 58.558 59.018 -0.029 0.000 1.721 40 C CB 2.215 29.936 27.740 -0.031 0.000 2.222 40 C HN 0.736 nan 8.230 nan 0.000 0.485 44 V N 3.654 123.635 119.914 0.111 0.000 2.488 44 V HA 0.270 4.390 4.120 -0.000 0.000 0.277 44 V C -0.021 176.182 176.094 0.182 0.000 1.046 44 V CA 0.163 62.582 62.300 0.198 0.000 0.986 44 V CB 0.971 32.863 31.823 0.115 0.000 0.989 44 V HN 0.751 nan 8.190 nan 0.000 0.475 45 E N 2.149 122.483 120.200 0.223 0.000 2.393 45 E HA 0.301 4.651 4.350 -0.000 0.000 0.265 45 E C 0.667 177.214 176.600 -0.089 0.000 0.941 45 E CA -0.765 55.626 56.400 -0.014 0.000 0.801 45 E CB 1.829 31.455 29.700 -0.123 0.000 1.313 45 E HN 0.679 nan 8.360 nan 0.000 0.435 46 E N 1.242 121.387 120.200 -0.092 0.000 2.147 46 E HA -0.296 4.054 4.350 -0.000 0.000 0.199 46 E C 1.404 177.938 176.600 -0.110 0.000 1.005 46 E CA 2.070 58.427 56.400 -0.071 0.000 0.810 46 E CB 0.068 29.733 29.700 -0.058 0.000 0.736 46 E HN 0.569 nan 8.360 nan 0.000 0.460 47 E N -1.087 118.967 120.200 -0.243 0.000 2.401 47 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 47 E C 1.033 177.532 176.600 -0.169 0.000 1.023 47 E CA 1.371 57.622 56.400 -0.248 0.000 0.859 47 E CB -0.294 29.207 29.700 -0.331 0.000 0.780 47 E HN 0.583 nan 8.360 nan 0.000 0.523 48 H N 0.491 119.560 119.070 -0.001 0.000 2.586 48 H HA 0.127 4.683 4.556 -0.000 0.000 0.273 48 H C 0.385 175.750 175.328 0.062 0.000 0.997 48 H CA 0.205 56.264 56.048 0.017 0.000 1.177 48 H CB 0.692 30.465 29.762 0.018 0.000 1.471 48 H HN 0.180 nan 8.280 nan 0.000 0.538 49 T N -0.372 114.268 114.554 0.143 0.000 2.927 49 T HA 0.239 4.589 4.350 -0.000 0.000 0.281 49 T C 0.543 175.354 174.700 0.186 0.000 0.998 49 T CA -1.073 61.111 62.100 0.140 0.000 1.019 49 T CB 1.928 70.844 68.868 0.080 0.000 1.061 49 T HN 0.284 nan 8.240 nan 0.000 0.518 50 N N 0.315 119.119 118.700 0.173 0.000 2.566 50 N HA 0.528 5.268 4.740 -0.000 0.000 0.299 50 N C 1.379 176.945 175.510 0.092 0.000 1.277 50 N CA -0.498 52.671 53.050 0.198 0.000 0.965 50 N CB -0.194 38.280 38.487 -0.022 0.000 1.142 50 N HN 0.712 nan 8.380 nan 0.000 0.596 51 A N -0.535 122.321 122.820 0.061 0.000 2.070 51 A HA -0.039 4.281 4.320 -0.000 0.000 0.220 51 A C 1.742 179.334 177.584 0.014 0.000 1.159 51 A CA 1.337 53.394 52.037 0.033 0.000 0.656 51 A CB -1.189 17.825 19.000 0.023 0.000 0.800 51 A HN 0.724 nan 8.150 nan 0.000 0.453 52 I N -5.423 115.148 120.570 0.003 0.000 3.883 52 I HA 0.498 4.668 4.170 -0.000 0.000 0.326 52 I C 1.110 177.231 176.117 0.006 0.000 1.283 52 I CA 0.610 61.909 61.300 -0.002 0.000 1.161 52 I CB 0.100 38.091 38.000 -0.016 0.000 1.012 52 I HN 0.292 nan 8.210 nan 0.000 0.421 53 G N 1.965 110.775 108.800 0.017 0.000 2.141 53 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.231 53 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.231 53 G C 0.271 175.189 174.900 0.030 0.000 0.984 53 G CA 0.308 45.422 45.100 0.023 0.000 0.660 53 G HN 0.755 nan 8.290 nan 0.000 0.525 54 T N -2.180 112.391 114.554 0.028 0.000 2.927 54 T HA 0.734 5.084 4.350 -0.000 0.000 0.286 54 T C 0.320 175.055 174.700 0.059 0.000 1.040 54 T CA -0.497 61.624 62.100 0.035 0.000 1.010 54 T CB 2.121 70.999 68.868 0.017 0.000 1.177 54 T HN 1.247 nan 8.240 nan 0.000 0.546 55 L N 2.288 123.554 121.223 0.072 0.000 2.628 55 L HA 0.170 4.510 4.340 -0.000 0.000 0.274 55 L C 0.304 177.238 176.870 0.107 0.000 1.209 55 L CA 0.433 55.337 54.840 0.106 0.000 0.930 55 L CB -0.925 41.189 42.059 0.091 0.000 1.183 55 L HN 0.881 nan 8.230 nan 0.000 0.492 56 H N 3.417 122.523 119.070 0.061 0.000 2.848 56 H HA 0.229 4.785 4.556 -0.000 0.000 0.341 56 H C 1.295 176.658 175.328 0.058 0.000 1.060 56 H CA 1.015 57.088 56.048 0.043 0.000 1.444 56 H CB 1.288 31.085 29.762 0.059 0.000 1.446 56 H HN 0.837 nan 8.280 nan 0.000 0.583 57 G N 2.863 111.563 108.800 -0.166 0.000 2.432 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 57 G C 1.686 176.749 174.900 0.272 0.000 1.135 57 G CA 0.525 45.617 45.100 -0.014 0.000 0.767 57 G HN 0.759 nan 8.290 nan 0.000 0.550 58 G N 0.581 109.665 108.800 0.474 0.000 2.422 58 G HA2 -0.066 3.894 3.960 -0.000 0.000 0.218 58 G HA3 -0.066 3.894 3.960 -0.000 0.000 0.218 58 G C 1.678 176.746 174.900 0.281 0.000 1.140 58 G CA 0.940 46.265 45.100 0.375 0.000 0.775 58 G HN 0.392 nan 8.290 nan 0.000 0.545 59 L N 0.960 122.349 121.223 0.277 0.000 2.072 59 L HA 0.074 4.414 4.340 -0.000 0.000 0.205 59 L C 2.800 179.745 176.870 0.126 0.000 1.079 59 L CA 2.337 57.273 54.840 0.160 0.000 0.752 59 L CB -1.059 41.070 42.059 0.117 0.000 0.906 59 L HN 0.137 nan 8.230 nan 0.000 0.436 60 T N 0.116 114.768 114.554 0.163 0.000 2.759 60 T HA -0.203 4.147 4.350 -0.000 0.000 0.269 60 T C 1.890 176.638 174.700 0.079 0.000 1.042 60 T CA 1.457 63.629 62.100 0.119 0.000 1.140 60 T CB -0.497 68.496 68.868 0.209 0.000 0.864 60 T HN 0.545 nan 8.240 nan 0.000 0.455 61 A N 1.038 123.936 122.820 0.129 0.000 1.898 61 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 61 A C 2.566 180.174 177.584 0.040 0.000 1.181 61 A CA 1.971 54.051 52.037 0.071 0.000 0.620 61 A CB -1.115 17.953 19.000 0.114 0.000 0.819 61 A HN 0.468 nan 8.150 nan 0.000 0.442 62 T N 0.491 115.105 114.554 0.100 0.000 2.777 62 T HA -0.066 4.284 4.350 -0.000 0.000 0.266 62 T C 1.813 176.541 174.700 0.048 0.000 1.040 62 T CA 1.408 63.579 62.100 0.118 0.000 1.141 62 T CB -0.371 68.627 68.868 0.217 0.000 0.868 62 T HN 0.353 nan 8.240 nan 0.000 0.444 63 L N 0.670 121.906 121.223 0.023 0.000 2.046 63 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 63 L C 2.660 179.520 176.870 -0.017 0.000 1.077 63 L CA 0.929 55.764 54.840 -0.008 0.000 0.747 63 L CB -0.672 41.373 42.059 -0.023 0.000 0.896 63 L HN 0.145 nan 8.230 nan 0.000 0.432 64 V N -0.251 119.644 119.914 -0.032 0.000 2.295 64 V HA -0.321 3.799 4.120 -0.000 0.000 0.246 64 V C 2.319 178.365 176.094 -0.079 0.000 1.049 64 V CA 2.078 64.344 62.300 -0.058 0.000 1.024 64 V CB -0.507 31.260 31.823 -0.094 0.000 0.648 64 V HN 0.518 nan 8.190 nan 0.000 0.447 65 D N 0.320 120.644 120.400 -0.127 0.000 2.087 65 D HA -0.198 4.442 4.640 -0.000 0.000 0.192 65 D C 2.033 178.350 176.300 0.028 0.000 0.993 65 D CA 1.725 55.642 54.000 -0.139 0.000 0.828 65 D CB -0.319 40.426 40.800 -0.093 0.000 0.968 65 D HN 0.382 nan 8.370 nan 0.000 0.448 66 N N 0.077 118.795 118.700 0.030 0.000 2.106 66 N HA -0.093 4.647 4.740 -0.000 0.000 0.188 66 N C 2.244 177.773 175.510 0.032 0.000 1.029 66 N CA 0.815 53.889 53.050 0.041 0.000 0.848 66 N CB -0.140 38.366 38.487 0.032 0.000 1.007 66 N HN 0.343 nan 8.380 nan 0.000 0.423 67 I N 0.567 121.146 120.570 0.015 0.000 2.493 67 I HA -0.180 3.990 4.170 -0.000 0.000 0.254 67 I C 2.569 178.698 176.117 0.020 0.000 1.160 67 I CA 0.500 61.804 61.300 0.006 0.000 1.445 67 I CB -0.243 37.751 38.000 -0.011 0.000 1.086 67 I HN 0.095 nan 8.210 nan 0.000 0.433 68 S N 0.248 115.978 115.700 0.050 0.000 2.356 68 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 68 S C 1.391 176.037 174.600 0.077 0.000 1.032 68 S CA 1.264 59.517 58.200 0.089 0.000 1.005 68 S CB -0.412 62.904 63.200 0.193 0.000 0.867 68 S HN 0.374 nan 8.310 nan 0.000 0.449 72 L N 0.884 122.112 121.223 0.007 0.000 2.093 72 L HA 0.103 4.443 4.340 -0.000 0.000 0.208 72 L C 2.156 179.024 176.870 -0.003 0.000 1.085 72 L CA 1.824 56.664 54.840 0.000 0.000 0.755 72 L CB -0.811 41.241 42.059 -0.011 0.000 0.904 72 L HN 0.520 nan 8.230 nan 0.000 0.435 73 L N -1.972 119.249 121.223 -0.003 0.000 2.376 73 L HA -0.184 4.156 4.340 -0.000 0.000 0.219 73 L C 1.730 178.598 176.870 -0.003 0.000 1.133 73 L CA 0.298 55.136 54.840 -0.004 0.000 0.816 73 L CB -0.361 41.696 42.059 -0.003 0.000 0.933 73 L HN 0.276 nan 8.230 nan 0.000 0.449 74 C N -0.232 119.067 119.300 -0.002 0.000 2.559 74 C HA 0.113 4.573 4.460 -0.000 0.000 0.300 74 C C 1.578 176.570 174.990 0.002 0.000 1.288 74 C CA -0.318 58.699 59.018 -0.002 0.000 1.699 74 C CB -1.536 26.201 27.740 -0.005 0.000 1.819 74 C HN 0.475 nan 8.230 nan 0.000 0.600 75 T N -2.374 112.182 114.554 0.003 0.000 2.897 75 T HA 0.330 4.680 4.350 -0.000 0.000 0.278 75 T C 0.921 175.623 174.700 0.004 0.000 0.981 75 T CA -0.162 61.942 62.100 0.007 0.000 0.973 75 T CB 1.430 70.304 68.868 0.010 0.000 1.092 75 T HN 0.166 nan 8.240 nan 0.000 0.543 76 E N 0.753 120.957 120.200 0.006 0.000 2.033 76 E HA -0.229 4.121 4.350 -0.000 0.000 0.199 76 E C 2.299 178.899 176.600 0.001 0.000 1.011 76 E CA 1.828 58.230 56.400 0.004 0.000 0.815 76 E CB -0.294 29.410 29.700 0.006 0.000 0.755 76 E HN 0.702 nan 8.360 nan 0.000 0.451 77 R N -0.702 119.798 120.500 -0.000 0.000 2.105 77 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 77 R C 1.417 177.711 176.300 -0.009 0.000 1.135 77 R CA 1.571 57.668 56.100 -0.005 0.000 0.967 77 R CB -0.558 29.737 30.300 -0.007 0.000 0.861 77 R HN 0.423 nan 8.270 nan 0.000 0.442 78 G N -0.812 107.983 108.800 -0.008 0.000 2.187 78 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.261 78 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.261 78 G C -0.016 174.875 174.900 -0.015 0.000 1.000 78 G CA 0.405 45.500 45.100 -0.009 0.000 0.718 78 G HN 0.682 nan 8.290 nan 0.000 0.519 79 A N 0.430 123.237 122.820 -0.022 0.000 2.331 79 A HA 0.763 5.083 4.320 -0.000 0.000 0.283 79 A C 0.038 177.601 177.584 -0.035 0.000 1.142 79 A CA -0.669 51.349 52.037 -0.032 0.000 0.812 79 A CB 1.017 19.990 19.000 -0.045 0.000 1.074 79 A HN 0.147 nan 8.150 nan 0.000 0.497 80 P HA 0.054 nan 4.420 nan 0.000 0.217 80 P C 0.907 178.178 177.300 -0.048 0.000 1.154 80 P CA 1.438 64.521 63.100 -0.028 0.000 0.841 80 P CB -0.140 31.551 31.700 -0.015 0.000 0.788 81 G N -0.557 108.204 108.800 -0.065 0.000 2.846 81 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.660 81 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.660 81 G C -0.738 174.123 174.900 -0.065 0.000 1.464 81 G CA -0.401 44.644 45.100 -0.092 0.000 0.891 81 G HN 0.243 nan 8.290 nan 0.000 0.552 82 V N 0.829 120.708 119.914 -0.059 0.000 2.581 82 V HA 0.630 4.750 4.120 -0.000 0.000 0.303 82 V C 0.893 176.977 176.094 -0.016 0.000 1.041 82 V CA -0.262 62.031 62.300 -0.012 0.000 0.907 82 V CB 1.857 33.686 31.823 0.011 0.000 0.994 82 V HN 1.107 nan 8.190 nan 0.000 0.442 83 S N 2.391 118.103 115.700 0.020 0.000 2.549 83 S HA 0.212 4.682 4.470 -0.000 0.000 0.286 83 S C 0.805 175.424 174.600 0.031 0.000 1.314 83 S CA -0.395 57.829 58.200 0.041 0.000 1.062 83 S CB 1.255 64.617 63.200 0.269 0.000 0.865 83 S HN 0.529 nan 8.310 nan 0.000 0.498 84 V N 2.067 121.973 119.914 -0.013 0.000 2.870 84 V HA 0.217 4.337 4.120 -0.000 0.000 0.232 84 V C 0.466 176.577 176.094 0.027 0.000 1.161 84 V CA 0.703 62.994 62.300 -0.016 0.000 1.204 84 V CB -0.053 31.724 31.823 -0.077 0.000 1.003 84 V HN 0.690 nan 8.190 nan 0.000 0.499 88 I N 1.627 122.164 120.570 -0.054 0.000 2.533 88 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 88 I C -0.270 175.713 176.117 -0.224 0.000 1.056 88 I CA -0.525 60.656 61.300 -0.199 0.000 1.057 88 I CB 2.328 40.128 38.000 -0.332 0.000 1.240 88 I HN 0.284 nan 8.210 nan 0.000 0.423 89 T N 4.790 119.190 114.554 -0.256 0.000 2.771 89 T HA 0.545 4.895 4.350 -0.000 0.000 0.281 89 T C -0.653 173.896 174.700 -0.252 0.000 0.982 89 T CA -0.289 61.728 62.100 -0.137 0.000 0.978 89 T CB 0.567 69.403 68.868 -0.053 0.000 0.930 89 T HN 0.189 nan 8.240 nan 0.000 0.447 93 P HA 0.525 nan 4.420 nan 0.000 0.271 93 P C -0.955 176.370 177.300 0.043 0.000 1.218 93 P CA -0.268 62.858 63.100 0.044 0.000 0.780 93 P CB 0.449 32.163 31.700 0.024 0.000 0.901 94 A N 1.240 124.089 122.820 0.049 0.000 2.256 94 A HA 0.598 4.918 4.320 -0.000 0.000 0.317 94 A C 0.418 178.028 177.584 0.043 0.000 1.318 94 A CA -0.538 51.525 52.037 0.044 0.000 0.894 94 A CB -0.279 18.750 19.000 0.048 0.000 1.165 94 A HN 0.527 nan 8.150 nan 0.000 0.525 95 K N 2.335 122.756 120.400 0.035 0.000 2.120 95 K HA 0.601 4.921 4.320 -0.000 0.000 0.245 95 K C 0.267 176.891 176.600 0.040 0.000 1.024 95 K CA -0.518 55.789 56.287 0.034 0.000 0.906 95 K CB 0.267 32.782 32.500 0.025 0.000 1.051 95 K HN 0.888 nan 8.250 nan 0.000 0.491 96 L N 1.319 122.564 121.223 0.038 0.000 2.490 96 L HA 0.294 4.634 4.340 -0.000 0.000 0.274 96 L C 1.540 178.430 176.870 0.035 0.000 1.201 96 L CA 2.101 56.965 54.840 0.040 0.000 0.869 96 L CB -0.028 42.048 42.059 0.028 0.000 1.123 96 L HN 1.202 nan 8.230 nan 0.000 0.484 97 G N 3.025 111.849 108.800 0.040 0.000 2.245 97 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.264 97 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.264 97 G C 0.391 175.311 174.900 0.032 0.000 0.985 97 G CA 0.513 45.633 45.100 0.033 0.000 0.625 97 G HN 0.719 nan 8.290 nan 0.000 0.536 98 E N 1.064 121.285 120.200 0.035 0.000 2.373 98 E HA 0.306 4.656 4.350 -0.000 0.000 0.267 98 E C -0.778 175.839 176.600 0.028 0.000 1.032 98 E CA -0.429 55.988 56.400 0.029 0.000 0.889 98 E CB 0.315 30.032 29.700 0.029 0.000 0.984 98 E HN 0.225 nan 8.360 nan 0.000 0.425 99 D N 4.100 124.512 120.400 0.020 0.000 2.274 99 D HA 0.251 4.891 4.640 -0.000 0.000 0.239 99 D C -0.211 176.094 176.300 0.008 0.000 1.104 99 D CA -0.257 53.752 54.000 0.014 0.000 0.840 99 D CB 0.746 41.553 40.800 0.012 0.000 1.100 99 D HN 0.404 nan 8.370 nan 0.000 0.477 100 I N -0.420 120.151 120.570 0.001 0.000 2.693 100 I HA 0.600 4.770 4.170 -0.000 0.000 0.303 100 I C -0.941 175.170 176.117 -0.010 0.000 1.025 100 I CA -0.859 60.438 61.300 -0.004 0.000 1.086 100 I CB 2.063 40.058 38.000 -0.008 0.000 1.268 100 I HN -0.092 nan 8.210 nan 0.000 0.440 101 V N 5.613 125.522 119.914 -0.008 0.000 2.448 101 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 101 V C -0.293 175.792 176.094 -0.014 0.000 1.025 101 V CA -0.372 61.922 62.300 -0.011 0.000 0.859 101 V CB 1.501 33.322 31.823 -0.004 0.000 0.988 101 V HN 0.518 nan 8.190 nan 0.000 0.431 102 I N 3.787 124.344 120.570 -0.022 0.000 2.354 102 I HA 0.441 4.611 4.170 -0.000 0.000 0.286 102 I C 0.294 176.392 176.117 -0.032 0.000 1.007 102 I CA 0.220 61.505 61.300 -0.025 0.000 1.167 102 I CB 1.724 39.705 38.000 -0.031 0.000 1.320 102 I HN 0.525 nan 8.210 nan 0.000 0.458 103 T N 5.668 120.207 114.554 -0.026 0.000 2.772 103 T HA 0.780 5.130 4.350 -0.000 0.000 0.288 103 T C -0.157 174.503 174.700 -0.066 0.000 0.994 103 T CA -0.614 61.450 62.100 -0.060 0.000 0.951 103 T CB 1.259 70.115 68.868 -0.019 0.000 0.933 103 T HN 0.610 nan 8.240 nan 0.000 0.447 104 A N 3.593 126.327 122.820 -0.143 0.000 2.330 104 A HA 0.738 5.058 4.320 -0.000 0.000 0.327 104 A C -0.733 176.715 177.584 -0.226 0.000 1.155 104 A CA -0.734 51.248 52.037 -0.092 0.000 0.803 104 A CB 0.831 19.809 19.000 -0.037 0.000 1.208 104 A HN 0.890 nan 8.150 nan 0.000 0.477 105 H N 1.249 120.336 119.070 0.029 0.000 2.667 105 H HA 0.342 4.898 4.556 -0.000 0.000 0.353 105 H C -1.083 174.270 175.328 0.042 0.000 1.072 105 H CA -0.494 55.572 56.048 0.030 0.000 1.214 105 H CB 1.999 31.777 29.762 0.025 0.000 1.600 105 H HN 0.385 nan 8.280 nan 0.000 0.527 106 V N 5.376 125.381 119.914 0.152 0.000 2.455 106 V HA 0.004 4.124 4.120 -0.000 0.000 0.273 106 V C 1.546 177.718 176.094 0.131 0.000 1.045 106 V CA 0.137 62.508 62.300 0.118 0.000 0.976 106 V CB 0.553 32.424 31.823 0.080 0.000 0.993 106 V HN 0.666 nan 8.190 nan 0.000 0.475 107 L N 3.323 124.629 121.223 0.139 0.000 2.127 107 L HA 0.203 4.543 4.340 -0.000 0.000 0.203 107 L C 0.891 177.818 176.870 0.096 0.000 1.080 107 L CA 0.834 55.737 54.840 0.105 0.000 0.768 107 L CB -0.055 42.065 42.059 0.101 0.000 0.924 107 L HN 0.610 nan 8.230 nan 0.000 0.444 108 K N 0.262 120.763 120.400 0.167 0.000 2.578 108 K HA 0.315 4.635 4.320 -0.000 0.000 0.269 108 K C -1.766 174.995 176.600 0.270 0.000 0.941 108 K CA -0.569 55.819 56.287 0.169 0.000 0.847 108 K CB 1.565 34.115 32.500 0.083 0.000 1.397 108 K HN 0.088 nan 8.250 nan 0.000 0.422 109 Q N 2.022 121.930 119.800 0.181 0.000 2.280 109 Q HA 0.637 4.977 4.340 -0.000 0.000 0.259 109 Q C -0.921 175.147 176.000 0.112 0.000 0.964 109 Q CA -1.053 54.837 55.803 0.144 0.000 0.844 109 Q CB 1.970 30.749 28.738 0.069 0.000 1.334 109 Q HN 0.682 nan 8.270 nan 0.000 0.423 110 G N 1.271 110.145 108.800 0.123 0.000 2.890 110 G HA2 0.513 4.473 3.960 -0.000 0.000 0.189 110 G HA3 0.513 4.473 3.960 -0.000 0.000 0.189 110 G C 0.583 175.516 174.900 0.054 0.000 1.342 110 G CA -0.032 45.122 45.100 0.091 0.000 1.026 110 G HN 0.687 nan 8.290 nan 0.000 0.579 111 K N -1.293 119.136 120.400 0.049 0.000 2.057 111 K HA 0.024 4.344 4.320 -0.000 0.000 0.206 111 K C 2.276 178.890 176.600 0.023 0.000 1.050 111 K CA 2.575 58.880 56.287 0.030 0.000 0.935 111 K CB -1.065 31.454 32.500 0.031 0.000 0.715 111 K HN 0.953 nan 8.250 nan 0.000 0.439 112 T N -3.822 110.762 114.554 0.050 0.000 3.004 112 T HA 0.467 4.817 4.350 -0.000 0.000 0.266 112 T C -0.101 174.659 174.700 0.101 0.000 0.986 112 T CA -0.310 61.832 62.100 0.070 0.000 0.902 112 T CB 0.354 69.316 68.868 0.157 0.000 1.118 112 T HN 0.046 nan 8.240 nan 0.000 0.522 113 L N 1.911 123.158 121.223 0.040 0.000 2.386 113 L HA 0.877 5.217 4.340 -0.000 0.000 0.271 113 L C -0.598 176.141 176.870 -0.218 0.000 0.993 113 L CA -1.293 53.486 54.840 -0.101 0.000 0.819 113 L CB 1.750 43.764 42.059 -0.077 0.000 1.294 113 L HN 0.347 nan 8.230 nan 0.000 0.414 114 A N 3.092 125.643 122.820 -0.449 0.000 2.365 114 A HA 0.886 5.206 4.320 -0.000 0.000 0.318 114 A C -1.527 175.654 177.584 -0.672 0.000 1.091 114 A CA -0.340 51.487 52.037 -0.350 0.000 0.763 114 A CB 0.828 19.725 19.000 -0.171 0.000 1.248 114 A HN 0.400 nan 8.150 nan 0.000 0.442 115 F N 0.783 120.725 119.950 -0.013 0.000 2.493 115 F HA 0.641 5.168 4.527 -0.000 0.000 0.329 115 F C 0.644 176.455 175.800 0.019 0.000 1.126 115 F CA -0.235 57.763 58.000 -0.002 0.000 0.937 115 F CB 2.686 41.690 39.000 0.006 0.000 1.146 115 F HN 0.460 nan 8.300 nan 0.000 0.442 116 T N 1.218 115.868 114.554 0.162 0.000 2.916 116 T HA 0.604 4.954 4.350 -0.000 0.000 0.292 116 T C -1.146 173.648 174.700 0.158 0.000 1.055 116 T CA -0.807 61.382 62.100 0.148 0.000 1.009 116 T CB 1.959 70.899 68.868 0.120 0.000 1.118 116 T HN 0.522 nan 8.240 nan 0.000 0.497 117 S N 1.394 117.180 115.700 0.143 0.000 2.594 117 S HA 0.711 5.181 4.470 -0.000 0.000 0.296 117 S C -1.433 173.236 174.600 0.115 0.000 1.124 117 S CA -0.520 57.751 58.200 0.119 0.000 1.011 117 S CB 0.746 64.008 63.200 0.104 0.000 1.016 117 S HN 0.458 nan 8.310 nan 0.000 0.485 118 V N 4.502 124.458 119.914 0.070 0.000 2.531 118 V HA 0.521 4.641 4.120 -0.000 0.000 0.301 118 V C -1.179 174.928 176.094 0.022 0.000 1.034 118 V CA -0.860 61.466 62.300 0.044 0.000 0.865 118 V CB 2.001 33.833 31.823 0.014 0.000 0.995 118 V HN 0.839 nan 8.190 nan 0.000 0.424 119 D N 4.456 124.876 120.400 0.033 0.000 2.344 119 D HA 0.560 5.200 4.640 -0.000 0.000 0.239 119 D C -0.620 175.679 176.300 -0.000 0.000 1.064 119 D CA -0.317 53.692 54.000 0.015 0.000 0.829 119 D CB 2.206 43.029 40.800 0.038 0.000 1.129 119 D HN 0.195 nan 8.370 nan 0.000 0.506 120 L N 2.279 123.491 121.223 -0.018 0.000 2.276 120 L HA 0.412 4.752 4.340 -0.000 0.000 0.286 120 L C 0.979 177.848 176.870 -0.003 0.000 1.061 120 L CA -0.158 54.675 54.840 -0.012 0.000 0.807 120 L CB 1.172 43.221 42.059 -0.016 0.000 1.177 120 L HN 0.372 nan 8.230 nan 0.000 0.429 121 T N -1.075 113.481 114.554 0.002 0.000 2.906 121 T HA 0.407 4.757 4.350 -0.000 0.000 0.295 121 T C -0.399 174.306 174.700 0.008 0.000 1.075 121 T CA -0.981 61.123 62.100 0.007 0.000 1.005 121 T CB 1.668 70.542 68.868 0.010 0.000 1.136 121 T HN 0.417 nan 8.240 nan 0.000 0.498 122 N N 1.157 119.863 118.700 0.011 0.000 2.430 122 N HA 0.089 4.829 4.740 -0.000 0.000 0.265 122 N C 0.942 176.457 175.510 0.009 0.000 1.100 122 N CA -0.275 52.782 53.050 0.011 0.000 0.961 122 N CB 1.508 40.003 38.487 0.013 0.000 1.075 122 N HN 0.854 nan 8.380 nan 0.000 0.478 123 K N 3.496 123.901 120.400 0.008 0.000 2.103 123 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 123 K C 1.500 178.105 176.600 0.008 0.000 1.048 123 K CA 1.599 57.889 56.287 0.007 0.000 0.930 123 K CB -0.004 32.499 32.500 0.005 0.000 0.716 123 K HN 0.645 nan 8.250 nan 0.000 0.444 124 A N 0.239 123.064 122.820 0.008 0.000 1.872 124 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 124 A C 2.126 179.715 177.584 0.008 0.000 1.187 124 A CA 1.999 54.041 52.037 0.008 0.000 0.614 124 A CB -0.706 18.299 19.000 0.009 0.000 0.826 124 A HN 0.583 nan 8.150 nan 0.000 0.442 125 T N -5.179 109.380 114.554 0.009 0.000 3.037 125 T HA 0.396 4.746 4.350 -0.000 0.000 0.251 125 T C 1.451 176.156 174.700 0.009 0.000 1.079 125 T CA 1.177 63.282 62.100 0.009 0.000 1.067 125 T CB 0.151 69.024 68.868 0.010 0.000 0.948 125 T HN 1.722 nan 8.240 nan 0.000 0.496 126 G N 1.126 109.931 108.800 0.010 0.000 2.148 126 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.254 126 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.254 126 G C 0.231 175.137 174.900 0.010 0.000 0.981 126 G CA 0.496 45.602 45.100 0.010 0.000 0.670 126 G HN 1.099 nan 8.290 nan 0.000 0.528 127 K N -0.076 120.330 120.400 0.011 0.000 2.298 127 K HA 0.735 5.055 4.320 -0.000 0.000 0.280 127 K C 0.469 177.076 176.600 0.012 0.000 1.032 127 K CA -0.163 56.131 56.287 0.011 0.000 0.958 127 K CB 0.806 33.313 32.500 0.012 0.000 0.978 127 K HN 0.979 nan 8.250 nan 0.000 0.472 128 L N 3.139 124.368 121.223 0.010 0.000 2.462 128 L HA 0.196 4.536 4.340 -0.000 0.000 0.272 128 L C 1.212 178.088 176.870 0.011 0.000 1.166 128 L CA 0.227 55.071 54.840 0.008 0.000 0.880 128 L CB 0.256 42.317 42.059 0.004 0.000 1.142 128 L HN 0.812 nan 8.230 nan 0.000 0.473 129 I N 3.411 123.986 120.570 0.010 0.000 2.810 129 I HA 0.278 4.448 4.170 -0.000 0.000 0.262 129 I C 0.601 176.726 176.117 0.014 0.000 1.131 129 I CA 0.596 61.910 61.300 0.023 0.000 1.453 129 I CB 0.151 38.168 38.000 0.027 0.000 1.161 129 I HN 0.724 nan 8.210 nan 0.000 0.444 130 A N 0.387 123.186 122.820 -0.034 0.000 2.590 130 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 130 A C -1.335 176.175 177.584 -0.122 0.000 1.046 130 A CA -0.405 51.557 52.037 -0.126 0.000 0.684 130 A CB 1.428 20.286 19.000 -0.237 0.000 1.279 130 A HN 0.119 nan 8.150 nan 0.000 0.415 131 Q N 0.610 120.317 119.800 -0.154 0.000 2.347 131 Q HA 0.636 4.976 4.340 -0.000 0.000 0.271 131 Q C -0.440 175.489 176.000 -0.119 0.000 1.064 131 Q CA -0.406 55.339 55.803 -0.097 0.000 0.800 131 Q CB 2.237 30.944 28.738 -0.052 0.000 1.304 131 Q HN 1.499 nan 8.270 nan 0.000 0.438 132 G N 2.710 111.465 108.800 -0.074 0.000 2.563 132 G HA2 0.608 4.568 3.960 -0.000 0.000 0.302 132 G HA3 0.608 4.568 3.960 -0.000 0.000 0.302 132 G C -1.396 173.509 174.900 0.008 0.000 1.301 132 G CA -0.577 44.487 45.100 -0.060 0.000 0.965 132 G HN 0.485 nan 8.290 nan 0.000 0.480 133 R N -0.017 120.506 120.500 0.038 0.000 2.670 133 R HA 0.446 4.786 4.340 -0.000 0.000 0.289 133 R C -1.599 174.798 176.300 0.162 0.000 0.965 133 R CA -0.883 55.278 56.100 0.101 0.000 0.899 133 R CB 2.190 32.548 30.300 0.097 0.000 1.173 133 R HN 0.638 nan 8.270 nan 0.000 0.456 134 H N 0.482 119.581 119.070 0.047 0.000 2.667 134 H HA 0.367 4.923 4.556 -0.000 0.000 0.353 134 H C -1.304 174.019 175.328 -0.008 0.000 1.072 134 H CA -0.267 55.793 56.048 0.019 0.000 1.214 134 H CB 1.856 31.623 29.762 0.008 0.000 1.600 134 H HN 0.380 nan 8.280 nan 0.000 0.527 135 T N 6.193 120.691 114.554 -0.094 0.000 2.772 135 T HA 0.412 4.762 4.350 -0.000 0.000 0.288 135 T C -0.332 174.095 174.700 -0.455 0.000 0.994 135 T CA -0.829 61.075 62.100 -0.327 0.000 0.951 135 T CB 0.419 69.180 68.868 -0.178 0.000 0.933 135 T HN 0.400 nan 8.240 nan 0.000 0.447 136 K N 1.742 121.835 120.400 -0.512 0.000 2.208 136 K HA 0.407 4.727 4.320 -0.000 0.000 0.247 136 K C -0.818 175.664 176.600 -0.197 0.000 0.953 136 K CA -1.053 55.015 56.287 -0.366 0.000 0.837 136 K CB 1.564 33.843 32.500 -0.367 0.000 1.131 136 K HN 0.498 nan 8.250 nan 0.000 0.431 137 H N 2.641 121.589 119.070 -0.204 0.000 2.556 137 H HA 0.316 4.872 4.556 -0.000 0.000 0.310 137 H C -0.718 174.545 175.328 -0.109 0.000 1.057 137 H CA -0.376 55.585 56.048 -0.145 0.000 1.264 137 H CB 0.088 29.791 29.762 -0.098 0.000 1.404 137 H HN 0.406 nan 8.280 nan 0.000 0.462 138 L N 0.000 121.092 121.223 -0.218 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.694 54.840 -0.244 0.000 0.813 138 L CB 0.000 41.986 42.059 -0.122 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502