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 1z94_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNTIRLHRVL SAPPERVYRA FLDPLALAKW LPPEGFVCKV LEHDARVGGA DATA SEQUENCE YKXEFLAFAS GQKHAFGGRY LELVPGERIR YTDRFDDAXX XGDXITTITL DATA SEQUENCE APLSCGADLS IVQEGIPDAI PPENCYLGWQ QSLKQLAALV EPD 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.320 177.300 0.033 0.000 1.155 2 P CA 0.000 63.121 63.100 0.036 0.000 0.800 2 P CB 0.000 31.723 31.700 0.038 0.000 0.726 3 N N -1.090 117.624 118.700 0.024 0.000 2.082 3 N HA 0.122 4.863 4.740 0.000 0.000 0.228 3 N C -0.390 175.121 175.510 0.002 0.000 1.341 3 N CA -0.203 52.857 53.050 0.016 0.000 0.873 3 N CB 0.954 39.449 38.487 0.015 0.000 1.137 3 N HN 0.032 nan 8.380 nan 0.000 0.505 4 T N 0.964 115.519 114.554 0.002 0.000 2.797 4 T HA 0.577 4.927 4.350 0.000 0.000 0.279 4 T C -0.750 173.932 174.700 -0.031 0.000 0.991 4 T CA -0.259 61.828 62.100 -0.020 0.000 0.979 4 T CB 1.524 70.385 68.868 -0.012 0.000 0.943 4 T HN -0.113 nan 8.240 nan 0.000 0.444 5 I N 2.746 123.253 120.570 -0.106 0.000 2.569 5 I HA 0.524 4.694 4.170 0.000 0.000 0.296 5 I C -0.128 175.888 176.117 -0.168 0.000 1.028 5 I CA -0.642 60.528 61.300 -0.216 0.000 1.082 5 I CB 1.852 39.552 38.000 -0.500 0.000 1.264 5 I HN 0.446 nan 8.210 nan 0.000 0.429 6 R N 6.043 126.533 120.500 -0.018 0.000 2.575 6 R HA 0.812 5.152 4.340 0.000 0.000 0.293 6 R C -1.688 174.691 176.300 0.130 0.000 0.983 6 R CA -0.762 55.348 56.100 0.016 0.000 0.887 6 R CB 1.870 32.255 30.300 0.142 0.000 1.184 6 R HN 0.382 nan 8.270 nan 0.000 0.445 7 L N 2.360 123.530 121.223 -0.088 0.000 2.388 7 L HA 0.568 4.908 4.340 0.000 0.000 0.264 7 L C -0.925 175.831 176.870 -0.189 0.000 0.998 7 L CA -0.905 53.943 54.840 0.013 0.000 0.817 7 L CB 2.119 44.128 42.059 -0.084 0.000 1.338 7 L HN 0.565 nan 8.230 nan 0.000 0.414 8 H N 1.839 120.912 119.070 0.005 0.000 2.771 8 H HA 0.770 5.326 4.556 0.000 0.000 0.361 8 H C -1.042 174.295 175.328 0.015 0.000 1.108 8 H CA -0.848 55.199 56.048 -0.002 0.000 1.201 8 H CB 1.851 31.611 29.762 -0.003 0.000 1.681 8 H HN 0.252 nan 8.280 nan 0.000 0.534 9 R N 1.627 122.189 120.500 0.103 0.000 2.707 9 R HA 0.511 4.851 4.340 0.000 0.000 0.272 9 R C -1.396 174.936 176.300 0.053 0.000 1.011 9 R CA -1.010 55.135 56.100 0.074 0.000 0.893 9 R CB 2.700 33.036 30.300 0.061 0.000 1.233 9 R HN 0.368 nan 8.270 nan 0.000 0.464 10 V N 3.803 123.742 119.914 0.042 0.000 2.398 10 V HA 0.500 4.620 4.120 0.000 0.000 0.286 10 V C -0.061 176.045 176.094 0.019 0.000 1.026 10 V CA -0.633 61.684 62.300 0.029 0.000 0.868 10 V CB 1.668 33.506 31.823 0.025 0.000 0.982 10 V HN 0.451 nan 8.190 nan 0.000 0.443 11 L N 3.285 124.516 121.223 0.013 0.000 2.346 11 L HA 0.495 4.835 4.340 0.000 0.000 0.274 11 L C 0.577 177.448 176.870 0.001 0.000 1.007 11 L CA -0.379 54.463 54.840 0.003 0.000 0.818 11 L CB 2.239 44.295 42.059 -0.004 0.000 1.284 11 L HN 0.495 nan 8.230 nan 0.000 0.424 12 S N 2.304 118.002 115.700 -0.004 0.000 3.513 12 S HA 0.579 5.049 4.470 0.000 0.000 0.209 12 S C -0.080 174.517 174.600 -0.005 0.000 1.446 12 S CA -0.329 57.869 58.200 -0.003 0.000 1.150 12 S CB -0.248 62.950 63.200 -0.003 0.000 1.266 12 S HN 0.605 nan 8.310 nan 0.000 0.502 13 A N 2.624 125.443 122.820 -0.003 0.000 2.594 13 A HA 0.792 5.112 4.320 0.000 0.000 0.295 13 A C -3.114 174.475 177.584 0.007 0.000 1.071 13 A CA -1.754 50.282 52.037 -0.001 0.000 0.685 13 A CB 1.175 20.169 19.000 -0.010 0.000 1.285 13 A HN 0.218 nan 8.150 nan 0.000 0.405 14 P HA 0.262 nan 4.420 nan 0.000 0.275 14 P C -2.220 175.096 177.300 0.026 0.000 1.228 14 P CA -1.078 62.030 63.100 0.013 0.000 0.786 14 P CB 0.530 32.236 31.700 0.010 0.000 0.927 15 P HA -0.225 nan 4.420 nan 0.000 0.216 15 P C 1.563 178.907 177.300 0.073 0.000 1.154 15 P CA 1.642 64.766 63.100 0.039 0.000 0.865 15 P CB 0.023 31.728 31.700 0.008 0.000 0.789 16 E N -0.190 120.036 120.200 0.044 0.000 2.118 16 E HA -0.212 4.138 4.350 0.000 0.000 0.195 16 E C 2.172 178.854 176.600 0.136 0.000 0.992 16 E CA 1.376 57.815 56.400 0.065 0.000 0.804 16 E CB -0.590 29.121 29.700 0.019 0.000 0.741 16 E HN 0.007 nan 8.360 nan 0.000 0.458 17 R N -0.470 120.084 120.500 0.090 0.000 2.090 17 R HA -0.046 4.294 4.340 0.000 0.000 0.228 17 R C 2.074 178.430 176.300 0.093 0.000 1.110 17 R CA 1.264 57.411 56.100 0.078 0.000 0.973 17 R CB -0.032 30.289 30.300 0.036 0.000 0.869 17 R HN 0.163 nan 8.270 nan 0.000 0.440 18 V N 0.332 120.312 119.914 0.109 0.000 2.427 18 V HA -0.235 3.885 4.120 0.000 0.000 0.248 18 V C 1.936 178.204 176.094 0.290 0.000 1.051 18 V CA 1.625 64.005 62.300 0.133 0.000 1.048 18 V CB -0.768 31.135 31.823 0.133 0.000 0.666 18 V HN 0.372 nan 8.190 nan 0.000 0.456 19 Y N 1.614 122.002 120.300 0.147 0.000 2.128 19 Y HA -0.259 4.291 4.550 0.000 0.000 0.284 19 Y C 2.742 178.759 175.900 0.195 0.000 1.154 19 Y CA 1.865 60.062 58.100 0.162 0.000 1.149 19 Y CB -0.235 38.264 38.460 0.065 0.000 0.976 19 Y HN 0.076 nan 8.280 nan 0.000 0.505 20 R N -0.079 120.544 120.500 0.204 0.000 2.120 20 R HA -0.143 4.197 4.340 0.000 0.000 0.234 20 R C 2.445 178.782 176.300 0.062 0.000 1.123 20 R CA 1.001 57.152 56.100 0.085 0.000 0.975 20 R CB -0.614 29.758 30.300 0.119 0.000 0.866 20 R HN 0.464 nan 8.270 nan 0.000 0.446 21 A N 0.335 123.207 122.820 0.086 0.000 2.019 21 A HA -0.121 4.200 4.320 0.000 0.000 0.219 21 A C 1.654 179.371 177.584 0.222 0.000 1.164 21 A CA 1.041 53.121 52.037 0.072 0.000 0.644 21 A CB -0.430 18.462 19.000 -0.181 0.000 0.805 21 A HN 0.221 nan 8.150 nan 0.000 0.449 22 F N -0.823 119.225 119.950 0.163 0.000 2.748 22 F HA 0.174 4.702 4.527 0.000 0.000 0.299 22 F C 1.582 177.390 175.800 0.014 0.000 1.154 22 F CA 0.828 58.965 58.000 0.229 0.000 1.446 22 F CB 0.197 39.275 39.000 0.129 0.000 1.112 22 F HN 0.106 nan 8.300 nan 0.000 0.584 23 L N -2.209 119.044 121.223 0.049 0.000 2.766 23 L HA 0.154 4.494 4.340 0.000 0.000 0.241 23 L C 0.189 177.028 176.870 -0.052 0.000 1.080 23 L CA -0.122 54.671 54.840 -0.077 0.000 0.909 23 L CB 0.081 41.990 42.059 -0.251 0.000 1.277 23 L HN -0.282 nan 8.230 nan 0.000 0.510 24 D N 2.927 123.314 120.400 -0.021 0.000 2.346 24 D HA 0.040 4.680 4.640 0.000 0.000 0.260 24 D C -1.443 174.811 176.300 -0.078 0.000 1.252 24 D CA -1.770 52.203 54.000 -0.044 0.000 0.895 24 D CB 1.508 42.306 40.800 -0.003 0.000 1.097 24 D HN -0.015 nan 8.370 nan 0.000 0.489 25 P HA -0.154 nan 4.420 nan 0.000 0.218 25 P C 1.734 178.958 177.300 -0.127 0.000 1.148 25 P CA 0.808 63.779 63.100 -0.215 0.000 0.822 25 P CB 0.383 31.785 31.700 -0.497 0.000 0.784 26 L N -0.973 120.191 121.223 -0.099 0.000 2.156 26 L HA -0.056 4.284 4.340 0.000 0.000 0.208 26 L C 2.775 179.642 176.870 -0.004 0.000 1.095 26 L CA 1.340 56.153 54.840 -0.046 0.000 0.770 26 L CB -1.042 40.997 42.059 -0.034 0.000 0.914 26 L HN -0.043 nan 8.230 nan 0.000 0.439 27 A N 0.308 123.145 122.820 0.028 0.000 1.874 27 A HA -0.076 4.244 4.320 0.000 0.000 0.214 27 A C 2.240 179.903 177.584 0.131 0.000 1.189 27 A CA 0.917 53.038 52.037 0.140 0.000 0.615 27 A CB -0.576 18.537 19.000 0.188 0.000 0.830 27 A HN 0.279 nan 8.150 nan 0.000 0.443 28 L N -0.434 120.762 121.223 -0.046 0.000 2.012 28 L HA -0.238 4.102 4.340 0.000 0.000 0.210 28 L C 3.063 179.744 176.870 -0.314 0.000 1.073 28 L CA 1.223 55.844 54.840 -0.365 0.000 0.748 28 L CB -0.547 41.362 42.059 -0.250 0.000 0.891 28 L HN 0.435 nan 8.230 nan 0.000 0.431 29 A N -0.430 122.311 122.820 -0.132 0.000 2.024 29 A HA -0.253 4.068 4.320 0.000 0.000 0.220 29 A C 2.397 179.936 177.584 -0.074 0.000 1.164 29 A CA 1.993 53.987 52.037 -0.072 0.000 0.643 29 A CB -0.382 18.599 19.000 -0.031 0.000 0.806 29 A HN 0.383 nan 8.150 nan 0.000 0.451 30 K N -0.979 119.392 120.400 -0.048 0.000 2.128 30 K HA -0.052 4.268 4.320 0.000 0.000 0.202 30 K C 1.951 178.577 176.600 0.042 0.000 1.050 30 K CA 1.153 57.444 56.287 0.007 0.000 0.966 30 K CB -0.284 32.252 32.500 0.060 0.000 0.759 30 K HN 0.852 nan 8.250 nan 0.000 0.454 31 W N 0.409 121.666 121.300 -0.072 0.000 2.762 31 W HA 0.068 4.728 4.660 0.000 0.000 0.265 31 W C 1.203 177.658 176.519 -0.107 0.000 1.263 31 W CA -0.228 57.065 57.345 -0.088 0.000 1.411 31 W CB -0.512 28.887 29.460 -0.102 0.000 1.065 31 W HN -0.044 nan 8.180 nan 0.000 0.609 32 L N 2.642 123.304 121.223 -0.935 0.000 1.976 32 L HA -0.035 4.305 4.340 0.000 0.000 0.209 32 L C -1.008 175.543 176.870 -0.532 0.000 1.071 32 L CA 1.324 55.617 54.840 -0.913 0.000 0.746 32 L CB -1.957 39.648 42.059 -0.757 0.000 0.890 32 L HN -0.302 nan 8.230 nan 0.000 0.432 33 P HA 0.073 nan 4.420 nan 0.000 0.267 33 P C -2.456 174.538 177.300 -0.510 0.000 1.209 33 P CA -0.967 61.527 63.100 -1.011 0.000 0.763 33 P CB 0.200 31.461 31.700 -0.732 0.000 0.816 34 P HA 0.074 nan 4.420 nan 0.000 0.275 34 P C 0.023 177.350 177.300 0.045 0.000 1.270 34 P CA -0.155 62.836 63.100 -0.181 0.000 0.791 34 P CB 0.549 32.123 31.700 -0.210 0.000 1.089 35 E N -0.527 119.721 120.200 0.080 0.000 2.608 35 E HA 0.155 4.505 4.350 0.000 0.000 0.259 35 E C 1.126 177.803 176.600 0.129 0.000 0.951 35 E CA 1.151 57.603 56.400 0.086 0.000 0.945 35 E CB -0.653 29.084 29.700 0.061 0.000 0.916 35 E HN 0.802 nan 8.360 nan 0.000 0.477 36 G N 2.728 111.542 108.800 0.024 0.000 2.159 36 G HA2 -0.296 3.664 3.960 0.000 0.000 0.256 36 G HA3 -0.296 3.664 3.960 0.000 0.000 0.256 36 G C -0.259 174.509 174.900 -0.220 0.000 0.977 36 G CA -0.190 44.859 45.100 -0.085 0.000 0.652 36 G HN 0.413 nan 8.290 nan 0.000 0.531 37 F N -0.361 119.554 119.950 -0.059 0.000 2.546 37 F HA 0.701 5.228 4.527 0.000 0.000 0.320 37 F C 0.629 176.367 175.800 -0.103 0.000 1.076 37 F CA -0.551 57.404 58.000 -0.074 0.000 0.928 37 F CB 2.196 41.053 39.000 -0.238 0.000 1.189 37 F HN 0.288 nan 8.300 nan 0.000 0.465 38 V N -0.591 119.434 119.914 0.184 0.000 3.177 38 V HA 0.780 4.900 4.120 0.000 0.000 0.319 38 V C -0.929 175.262 176.094 0.162 0.000 1.125 38 V CA -1.193 61.173 62.300 0.109 0.000 1.029 38 V CB 1.611 33.518 31.823 0.140 0.000 1.119 38 V HN 0.966 nan 8.190 nan 0.000 0.452 39 C N 1.890 121.275 119.300 0.142 0.000 2.608 39 C HA 0.710 5.170 4.460 0.000 0.000 0.325 39 C C -0.686 174.390 174.990 0.144 0.000 1.147 39 C CA -0.560 58.606 59.018 0.247 0.000 1.359 39 C CB 1.002 28.904 27.740 0.269 0.000 1.912 39 C HN 1.199 nan 8.230 nan 0.000 0.466 40 K N 4.750 125.230 120.400 0.134 0.000 2.274 40 K HA 0.709 5.029 4.320 0.000 0.000 0.262 40 K C -1.254 175.358 176.600 0.019 0.000 0.961 40 K CA -0.451 55.874 56.287 0.064 0.000 0.833 40 K CB 1.592 34.127 32.500 0.059 0.000 1.102 40 K HN 0.634 nan 8.250 nan 0.000 0.436 41 V N 6.774 126.695 119.914 0.012 0.000 2.364 41 V HA 0.091 4.211 4.120 0.000 0.000 0.272 41 V C 0.923 177.037 176.094 0.034 0.000 1.036 41 V CA -0.560 61.744 62.300 0.006 0.000 0.880 41 V CB 1.149 32.984 31.823 0.020 0.000 0.991 41 V HN 0.821 nan 8.190 nan 0.000 0.460 42 L N 3.332 124.546 121.223 -0.015 0.000 2.145 42 L HA 0.342 4.682 4.340 0.000 0.000 0.201 42 L C 0.980 177.847 176.870 -0.006 0.000 1.075 42 L CA 1.282 56.111 54.840 -0.019 0.000 0.773 42 L CB -0.474 41.541 42.059 -0.073 0.000 0.936 42 L HN 0.613 nan 8.230 nan 0.000 0.451 43 E N -1.119 119.073 120.200 -0.014 0.000 2.293 43 E HA 0.351 4.701 4.350 0.000 0.000 0.270 43 E C -0.964 175.687 176.600 0.085 0.000 0.879 43 E CA -0.340 56.034 56.400 -0.043 0.000 0.756 43 E CB 1.671 31.319 29.700 -0.087 0.000 1.208 43 E HN 0.334 nan 8.360 nan 0.000 0.428 44 H N -0.288 118.825 119.070 0.072 0.000 2.946 44 H HA 0.217 4.773 4.556 0.000 0.000 0.217 44 H C -1.235 174.168 175.328 0.125 0.000 1.393 44 H CA -0.731 55.395 56.048 0.129 0.000 1.306 44 H CB -0.069 29.734 29.762 0.067 0.000 2.062 44 H HN 0.181 nan 8.280 nan 0.000 0.520 45 D N 2.309 122.776 120.400 0.111 0.000 2.470 45 D HA 0.229 4.869 4.640 0.000 0.000 0.226 45 D C 0.277 176.674 176.300 0.162 0.000 1.196 45 D CA -0.224 53.827 54.000 0.085 0.000 0.979 45 D CB 0.060 40.895 40.800 0.058 0.000 1.059 45 D HN 0.658 nan 8.370 nan 0.000 0.515 46 A N 5.374 128.206 122.820 0.019 0.000 3.026 46 A HA 0.304 4.624 4.320 0.000 0.000 0.272 46 A C 0.375 177.863 177.584 -0.160 0.000 1.782 46 A CA -0.222 51.645 52.037 -0.283 0.000 1.451 46 A CB -0.248 18.557 19.000 -0.324 0.000 1.081 46 A HN 0.498 nan 8.150 nan 0.000 0.611 47 R N -0.094 120.388 120.500 -0.030 0.000 2.740 47 R HA 0.458 4.798 4.340 0.000 0.000 0.273 47 R C -1.131 175.236 176.300 0.111 0.000 0.998 47 R CA -0.975 55.144 56.100 0.031 0.000 0.900 47 R CB 2.053 32.382 30.300 0.047 0.000 1.223 47 R HN 0.191 nan 8.270 nan 0.000 0.466 48 V N 2.102 122.078 119.914 0.102 0.000 2.485 48 V HA 0.186 4.306 4.120 0.000 0.000 0.287 48 V C 1.283 177.453 176.094 0.126 0.000 1.022 48 V CA 1.881 64.263 62.300 0.138 0.000 1.067 48 V CB 0.657 32.539 31.823 0.099 0.000 0.967 48 V HN 1.148 nan 8.190 nan 0.000 0.479 49 G N 3.877 112.769 108.800 0.153 0.000 2.194 49 G HA2 -0.143 3.817 3.960 0.000 0.000 0.236 49 G HA3 -0.143 3.817 3.960 0.000 0.000 0.236 49 G C 0.525 175.496 174.900 0.117 0.000 0.987 49 G CA -0.189 44.977 45.100 0.109 0.000 0.635 49 G HN 1.297 nan 8.290 nan 0.000 0.520 50 G N 0.073 108.983 108.800 0.184 0.000 2.476 50 G HA2 0.754 4.714 3.960 0.000 0.000 0.269 50 G HA3 0.754 4.714 3.960 0.000 0.000 0.269 50 G C 0.195 175.223 174.900 0.213 0.000 1.195 50 G CA 0.658 45.873 45.100 0.192 0.000 0.843 50 G HN 1.482 nan 8.290 nan 0.000 0.545 51 A N 0.532 123.421 122.820 0.115 0.000 2.312 51 A HA 0.805 5.125 4.320 0.000 0.000 0.328 51 A C -0.862 176.764 177.584 0.070 0.000 1.158 51 A CA -0.679 51.367 52.037 0.015 0.000 0.821 51 A CB 0.895 19.848 19.000 -0.079 0.000 1.170 51 A HN 1.294 nan 8.150 nan 0.000 0.490 52 Y N 0.119 120.335 120.300 -0.140 0.000 2.545 52 Y HA 0.892 5.442 4.550 0.000 0.000 0.348 52 Y C -0.590 175.179 175.900 -0.219 0.000 1.002 52 Y CA -1.125 56.897 58.100 -0.130 0.000 1.039 52 Y CB 1.573 39.922 38.460 -0.186 0.000 1.271 52 Y HN 0.659 nan 8.280 nan 0.000 0.467 56 F N 2.071 122.245 119.950 0.373 0.000 2.404 56 F HA 0.551 5.078 4.527 0.000 0.000 0.339 56 F C -0.291 175.747 175.800 0.396 0.000 1.105 56 F CA -1.334 56.878 58.000 0.354 0.000 1.087 56 F CB 1.336 40.493 39.000 0.262 0.000 1.143 56 F HN 0.396 nan 8.300 nan 0.000 0.491 57 L N 2.868 124.435 121.223 0.573 0.000 2.376 57 L HA 0.615 4.955 4.340 0.000 0.000 0.275 57 L C -0.034 177.004 176.870 0.280 0.000 0.987 57 L CA -0.756 54.307 54.840 0.371 0.000 0.828 57 L CB 1.620 43.808 42.059 0.214 0.000 1.249 57 L HN 0.673 nan 8.230 nan 0.000 0.409 58 A N 2.151 125.011 122.820 0.067 0.000 2.491 58 A HA 0.161 4.481 4.320 0.000 0.000 0.261 58 A C 0.830 178.315 177.584 -0.166 0.000 1.101 58 A CA 0.023 51.800 52.037 -0.433 0.000 0.772 58 A CB -0.258 18.512 19.000 -0.384 0.000 1.043 58 A HN 0.736 nan 8.150 nan 0.000 0.501 59 F N 3.198 122.986 119.950 -0.270 0.000 2.134 59 F HA -0.102 4.425 4.527 0.000 0.000 0.299 59 F C 2.241 177.971 175.800 -0.118 0.000 1.097 59 F CA 2.083 59.999 58.000 -0.141 0.000 1.264 59 F CB -0.221 38.710 39.000 -0.116 0.000 1.001 59 F HN 0.599 nan 8.300 nan 0.000 0.479 60 A N -0.463 122.275 122.820 -0.136 0.000 1.841 60 A HA -0.170 4.150 4.320 0.000 0.000 0.214 60 A C 2.379 179.844 177.584 -0.198 0.000 1.195 60 A CA 2.312 54.250 52.037 -0.166 0.000 0.611 60 A CB -1.380 17.571 19.000 -0.082 0.000 0.835 60 A HN 0.461 nan 8.150 nan 0.000 0.443 61 S N -2.241 113.363 115.700 -0.160 0.000 2.388 61 S HA 0.354 4.825 4.470 0.000 0.000 0.223 61 S C 1.581 176.099 174.600 -0.137 0.000 1.034 61 S CA 1.453 59.576 58.200 -0.128 0.000 0.963 61 S CB -0.263 62.884 63.200 -0.089 0.000 0.827 61 S HN 2.033 nan 8.310 nan 0.000 0.481 62 G N 0.657 109.372 108.800 -0.142 0.000 2.159 62 G HA2 -0.249 3.711 3.960 0.000 0.000 0.227 62 G HA3 -0.249 3.711 3.960 0.000 0.000 0.227 62 G C -0.140 174.718 174.900 -0.071 0.000 0.986 62 G CA 0.121 45.152 45.100 -0.114 0.000 0.651 62 G HN 0.769 nan 8.290 nan 0.000 0.523 63 Q N 0.791 120.549 119.800 -0.071 0.000 2.274 63 Q HA 0.350 4.690 4.340 0.000 0.000 0.280 63 Q C 0.590 176.513 176.000 -0.128 0.000 1.047 63 Q CA 0.298 56.038 55.803 -0.104 0.000 0.907 63 Q CB 0.339 29.026 28.738 -0.084 0.000 1.171 63 Q HN 0.462 nan 8.270 nan 0.000 0.381 64 K N 2.939 123.230 120.400 -0.182 0.000 2.098 64 K HA 0.223 4.543 4.320 0.000 0.000 0.261 64 K C -1.235 175.184 176.600 -0.302 0.000 0.987 64 K CA -0.542 55.681 56.287 -0.107 0.000 0.916 64 K CB 0.746 33.229 32.500 -0.028 0.000 1.039 64 K HN 0.681 nan 8.250 nan 0.000 0.455 65 H N 0.959 120.162 119.070 0.222 0.000 3.275 65 H HA 0.266 4.822 4.556 0.000 0.000 0.326 65 H C -1.213 174.315 175.328 0.333 0.000 1.096 65 H CA -0.668 55.529 56.048 0.248 0.000 1.579 65 H CB 1.441 31.361 29.762 0.264 0.000 1.834 65 H HN 0.718 nan 8.280 nan 0.000 0.510 66 A N 3.548 126.584 122.820 0.361 0.000 2.310 66 A HA 0.748 5.068 4.320 0.000 0.000 0.299 66 A C -0.672 177.102 177.584 0.315 0.000 1.147 66 A CA -0.399 51.764 52.037 0.211 0.000 0.818 66 A CB 0.304 19.341 19.000 0.062 0.000 1.096 66 A HN 0.491 nan 8.150 nan 0.000 0.495 67 F N -0.750 119.121 119.950 -0.132 0.000 2.668 67 F HA 0.870 5.397 4.527 0.000 0.000 0.309 67 F C -0.051 175.528 175.800 -0.367 0.000 1.117 67 F CA -0.464 57.347 58.000 -0.315 0.000 0.951 67 F CB 1.075 39.649 39.000 -0.710 0.000 1.323 67 F HN 1.038 nan 8.300 nan 0.000 0.451 68 G N -0.761 107.809 108.800 -0.384 0.000 2.550 68 G HA2 0.765 4.725 3.960 0.000 0.000 0.293 68 G HA3 0.765 4.725 3.960 0.000 0.000 0.293 68 G C -1.184 173.259 174.900 -0.762 0.000 1.402 68 G CA -0.303 44.295 45.100 -0.836 0.000 0.784 68 G HN 1.742 nan 8.290 nan 0.000 0.482 69 G N -1.218 106.895 108.800 -1.145 0.000 2.348 69 G HA2 0.634 4.595 3.960 0.000 0.000 0.296 69 G HA3 0.634 4.595 3.960 0.000 0.000 0.296 69 G C -1.701 173.003 174.900 -0.326 0.000 1.258 69 G CA -0.810 44.016 45.100 -0.456 0.000 0.868 69 G HN 0.663 nan 8.290 nan 0.000 0.488 70 R N -0.951 119.525 120.500 -0.039 0.000 2.795 70 R HA 0.476 4.816 4.340 0.000 0.000 0.275 70 R C -1.550 174.771 176.300 0.036 0.000 0.981 70 R CA -0.776 55.317 56.100 -0.012 0.000 0.917 70 R CB 2.095 32.408 30.300 0.021 0.000 1.202 70 R HN 0.474 nan 8.270 nan 0.000 0.469 71 Y N 1.760 122.196 120.300 0.227 0.000 2.335 71 Y HA 0.149 4.699 4.550 0.000 0.000 0.331 71 Y C 1.389 177.374 175.900 0.142 0.000 1.094 71 Y CA -0.147 58.076 58.100 0.204 0.000 1.253 71 Y CB 0.747 39.294 38.460 0.147 0.000 1.203 71 Y HN 0.422 nan 8.280 nan 0.000 0.508 72 L N 1.318 122.701 121.223 0.267 0.000 2.537 72 L HA 0.285 4.626 4.340 0.000 0.000 0.224 72 L C -0.088 176.866 176.870 0.140 0.000 1.065 72 L CA 0.492 55.427 54.840 0.159 0.000 0.860 72 L CB 0.318 42.437 42.059 0.101 0.000 1.086 72 L HN 0.561 nan 8.230 nan 0.000 0.482 73 E N 0.747 121.048 120.200 0.169 0.000 2.308 73 E HA 0.583 4.933 4.350 0.000 0.000 0.275 73 E C -1.259 175.440 176.600 0.163 0.000 0.890 73 E CA -0.359 56.118 56.400 0.129 0.000 0.754 73 E CB 2.910 32.661 29.700 0.085 0.000 1.207 73 E HN -0.012 nan 8.360 nan 0.000 0.426 74 L N 2.646 123.953 121.223 0.140 0.000 2.563 74 L HA 0.354 4.694 4.340 0.000 0.000 0.259 74 L C -1.267 175.688 176.870 0.143 0.000 1.034 74 L CA -0.641 54.316 54.840 0.195 0.000 0.899 74 L CB 1.557 43.702 42.059 0.144 0.000 1.159 74 L HN 0.275 nan 8.230 nan 0.000 0.456 75 V N 2.907 122.878 119.914 0.095 0.000 2.313 75 V HA 0.309 4.429 4.120 0.000 0.000 0.278 75 V C -2.115 173.742 176.094 -0.395 0.000 1.017 75 V CA -1.938 60.313 62.300 -0.082 0.000 0.823 75 V CB 1.472 33.261 31.823 -0.055 0.000 1.010 75 V HN 0.437 nan 8.190 nan 0.000 0.443 76 P HA 0.033 nan 4.420 nan 0.000 0.255 76 P C 1.100 177.917 177.300 -0.805 0.000 1.161 76 P CA 1.671 64.038 63.100 -1.221 0.000 0.768 76 P CB 0.189 31.577 31.700 -0.520 0.000 0.746 77 G N 3.005 111.266 108.800 -0.898 0.000 2.155 77 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 77 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 77 G C 0.630 175.448 174.900 -0.136 0.000 0.983 77 G CA 0.514 45.460 45.100 -0.257 0.000 0.676 77 G HN 0.569 nan 8.290 nan 0.000 0.528 78 E N -1.955 118.156 120.200 -0.149 0.000 2.684 78 E HA 0.264 4.614 4.350 0.000 0.000 0.204 78 E C 0.775 177.366 176.600 -0.015 0.000 0.900 78 E CA 0.167 56.529 56.400 -0.065 0.000 1.481 78 E CB 0.749 30.402 29.700 -0.080 0.000 1.468 78 E HN 0.326 nan 8.360 nan 0.000 0.778 79 R N 0.898 121.417 120.500 0.031 0.000 2.594 79 R HA 0.480 4.820 4.340 0.000 0.000 0.265 79 R C -2.319 174.074 176.300 0.155 0.000 1.070 79 R CA -0.193 55.940 56.100 0.054 0.000 0.909 79 R CB 0.904 31.212 30.300 0.014 0.000 1.243 79 R HN -0.019 nan 8.270 nan 0.000 0.455 80 I N 3.194 123.817 120.570 0.089 0.000 2.607 80 I HA 0.550 4.721 4.170 0.000 0.000 0.290 80 I C -0.776 175.399 176.117 0.096 0.000 1.129 80 I CA -0.806 60.580 61.300 0.142 0.000 1.042 80 I CB 2.365 40.425 38.000 0.100 0.000 1.242 80 I HN 0.584 nan 8.210 nan 0.000 0.421 81 R N 6.011 126.610 120.500 0.164 0.000 2.574 81 R HA 0.675 5.015 4.340 0.000 0.000 0.288 81 R C -2.070 174.340 176.300 0.184 0.000 1.004 81 R CA -0.524 55.601 56.100 0.042 0.000 0.895 81 R CB 1.971 32.276 30.300 0.009 0.000 1.191 81 R HN 0.630 nan 8.270 nan 0.000 0.444 82 Y N -0.986 119.350 120.300 0.061 0.000 2.609 82 Y HA 0.495 5.046 4.550 0.000 0.000 0.336 82 Y C -0.714 175.208 175.900 0.038 0.000 1.129 82 Y CA -1.096 57.020 58.100 0.028 0.000 1.040 82 Y CB 1.165 39.553 38.460 -0.120 0.000 1.310 82 Y HN 0.606 nan 8.280 nan 0.000 0.460 83 T N -1.001 113.687 114.554 0.224 0.000 2.874 83 T HA 0.547 4.897 4.350 0.000 0.000 0.281 83 T C -1.097 173.778 174.700 0.290 0.000 0.994 83 T CA -0.249 61.933 62.100 0.137 0.000 1.015 83 T CB 1.650 70.557 68.868 0.066 0.000 1.028 83 T HN 0.784 nan 8.240 nan 0.000 0.523 84 D N -0.310 120.180 120.400 0.151 0.000 2.966 84 D HA 0.372 5.012 4.640 0.000 0.000 0.222 84 D C -1.154 175.129 176.300 -0.028 0.000 1.292 84 D CA -0.549 53.538 54.000 0.146 0.000 0.907 84 D CB 1.814 42.731 40.800 0.194 0.000 1.621 84 D HN 0.782 nan 8.370 nan 0.000 0.557 85 R N 3.656 124.099 120.500 -0.096 0.000 2.564 85 R HA 0.468 4.808 4.340 0.000 0.000 0.284 85 R C -1.257 174.984 176.300 -0.099 0.000 1.031 85 R CA -0.578 55.471 56.100 -0.084 0.000 0.904 85 R CB 0.906 31.184 30.300 -0.036 0.000 1.199 85 R HN 0.161 nan 8.270 nan 0.000 0.443 86 F N 1.652 121.628 119.950 0.043 0.000 2.375 86 F HA 0.191 4.718 4.527 0.000 0.000 0.333 86 F C 0.857 176.679 175.800 0.038 0.000 1.104 86 F CA -0.109 57.926 58.000 0.059 0.000 1.149 86 F CB 1.190 40.205 39.000 0.026 0.000 1.190 86 F HN 0.519 nan 8.300 nan 0.000 0.533 87 D N 1.471 122.038 120.400 0.279 0.000 3.008 87 D HA 0.050 4.690 4.640 0.000 0.000 0.242 87 D C -0.694 175.684 176.300 0.129 0.000 1.222 87 D CA 0.588 54.674 54.000 0.144 0.000 0.883 87 D CB -0.541 40.318 40.800 0.098 0.000 1.110 87 D HN 0.298 nan 8.370 nan 0.000 0.455 88 D N -0.055 120.430 120.400 0.142 0.000 2.763 88 D HA 0.433 5.073 4.640 0.000 0.000 0.235 88 D C -0.767 175.572 176.300 0.065 0.000 1.334 88 D CA -0.598 53.451 54.000 0.081 0.000 0.950 88 D CB 1.228 42.059 40.800 0.051 0.000 1.433 88 D HN 0.016 nan 8.370 nan 0.000 0.580 97 T N 1.472 115.794 114.554 -0.386 0.000 2.856 97 T HA 0.804 5.154 4.350 0.000 0.000 0.283 97 T C -0.396 174.025 174.700 -0.465 0.000 1.008 97 T CA -0.629 61.213 62.100 -0.431 0.000 0.997 97 T CB 1.984 70.557 68.868 -0.490 0.000 0.992 97 T HN 0.661 nan 8.240 nan 0.000 0.454 98 T N 1.261 115.629 114.554 -0.310 0.000 2.841 98 T HA 0.655 5.005 4.350 0.000 0.000 0.285 98 T C -0.872 173.683 174.700 -0.242 0.000 0.991 98 T CA -0.791 61.167 62.100 -0.236 0.000 0.966 98 T CB 0.515 69.290 68.868 -0.155 0.000 0.962 98 T HN 0.505 nan 8.240 nan 0.000 0.438 99 I N 4.168 124.597 120.570 -0.235 0.000 2.354 99 I HA 0.516 4.686 4.170 0.000 0.000 0.292 99 I C 0.733 176.730 176.117 -0.200 0.000 0.989 99 I CA -0.191 60.927 61.300 -0.304 0.000 1.188 99 I CB 2.005 39.665 38.000 -0.567 0.000 1.342 99 I HN 0.933 nan 8.210 nan 0.000 0.457 100 T N 5.209 119.657 114.554 -0.176 0.000 2.841 100 T HA 0.858 5.208 4.350 0.000 0.000 0.283 100 T C -0.663 173.986 174.700 -0.085 0.000 1.000 100 T CA -0.759 61.278 62.100 -0.105 0.000 0.977 100 T CB 1.009 69.823 68.868 -0.089 0.000 0.979 100 T HN 0.323 nan 8.240 nan 0.000 0.446 101 L N 1.941 123.136 121.223 -0.047 0.000 2.370 101 L HA 0.901 5.241 4.340 0.000 0.000 0.266 101 L C -0.252 176.607 176.870 -0.018 0.000 1.002 101 L CA -1.195 53.631 54.840 -0.023 0.000 0.818 101 L CB 2.196 44.259 42.059 0.007 0.000 1.325 101 L HN 1.041 nan 8.230 nan 0.000 0.418 102 A N 2.856 125.670 122.820 -0.010 0.000 2.515 102 A HA 0.908 5.228 4.320 0.000 0.000 0.298 102 A C -2.850 174.732 177.584 -0.004 0.000 1.059 102 A CA -1.417 50.615 52.037 -0.010 0.000 0.698 102 A CB 1.918 20.914 19.000 -0.007 0.000 1.289 102 A HN 0.357 nan 8.150 nan 0.000 0.404 103 P HA 0.552 nan 4.420 nan 0.000 0.274 103 P C -0.951 176.348 177.300 -0.001 0.000 1.231 103 P CA 0.018 63.116 63.100 -0.004 0.000 0.790 103 P CB 0.969 32.664 31.700 -0.009 0.000 0.951 104 L N 0.526 121.749 121.223 0.001 0.000 2.415 104 L HA 0.260 4.600 4.340 0.000 0.000 0.256 104 L C 1.769 178.640 176.870 0.001 0.000 1.010 104 L CA -0.623 54.218 54.840 0.002 0.000 0.826 104 L CB 1.772 43.834 42.059 0.005 0.000 1.405 104 L HN 0.279 nan 8.230 nan 0.000 0.410 105 S N 0.161 115.861 115.700 0.001 0.000 2.383 105 S HA -0.163 4.307 4.470 0.000 0.000 0.229 105 S C 1.694 176.295 174.600 0.001 0.000 1.030 105 S CA 1.907 60.107 58.200 0.000 0.000 1.002 105 S CB -0.187 63.013 63.200 -0.000 0.000 0.829 105 S HN 0.849 nan 8.310 nan 0.000 0.467 106 C N -0.366 118.935 119.300 0.002 0.000 2.562 106 C HA 0.707 5.167 4.460 0.000 0.000 0.266 106 C C 1.768 176.759 174.990 0.003 0.000 1.382 106 C CA 0.028 59.047 59.018 0.002 0.000 1.742 106 C CB -1.061 26.681 27.740 0.003 0.000 1.812 106 C HN 0.731 nan 8.230 nan 0.000 0.559 107 G N 0.599 109.401 108.800 0.003 0.000 1.775 107 G HA2 0.476 4.436 3.960 0.000 0.000 0.059 107 G HA3 0.476 4.436 3.960 0.000 0.000 0.059 107 G C -0.535 174.368 174.900 0.006 0.000 1.152 107 G CA 0.268 45.370 45.100 0.004 0.000 1.107 107 G HN 1.514 nan 8.290 nan 0.000 0.323 108 A N -0.274 122.551 122.820 0.009 0.000 2.549 108 A HA 0.728 5.048 4.320 0.000 0.000 0.297 108 A C -1.900 175.693 177.584 0.015 0.000 1.061 108 A CA 0.329 52.373 52.037 0.012 0.000 0.690 108 A CB 1.880 20.891 19.000 0.019 0.000 1.287 108 A HN 0.767 nan 8.150 nan 0.000 0.402 109 D N 0.649 121.058 120.400 0.014 0.000 2.280 109 D HA 0.506 5.146 4.640 0.000 0.000 0.236 109 D C -0.948 175.357 176.300 0.008 0.000 1.082 109 D CA -0.098 53.913 54.000 0.018 0.000 0.834 109 D CB 1.050 41.862 40.800 0.021 0.000 1.100 109 D HN 0.417 nan 8.370 nan 0.000 0.486 110 L N 3.200 124.427 121.223 0.007 0.000 2.313 110 L HA 0.609 4.949 4.340 0.000 0.000 0.283 110 L C -1.266 175.551 176.870 -0.089 0.000 1.013 110 L CA -0.168 54.657 54.840 -0.025 0.000 0.816 110 L CB 1.665 43.732 42.059 0.014 0.000 1.236 110 L HN 0.309 nan 8.230 nan 0.000 0.419 111 S N 5.592 121.189 115.700 -0.171 0.000 2.502 111 S HA 0.798 5.268 4.470 0.000 0.000 0.304 111 S C -0.826 173.562 174.600 -0.354 0.000 1.097 111 S CA -0.330 57.659 58.200 -0.353 0.000 1.045 111 S CB 1.301 64.323 63.200 -0.298 0.000 1.019 111 S HN 0.451 nan 8.310 nan 0.000 0.481 112 I N 2.325 122.628 120.570 -0.444 0.000 2.545 112 I HA 0.591 4.761 4.170 0.000 0.000 0.292 112 I C -0.653 175.225 176.117 -0.399 0.000 1.040 112 I CA -0.749 60.298 61.300 -0.422 0.000 1.068 112 I CB 1.963 39.635 38.000 -0.548 0.000 1.251 112 I HN 0.382 nan 8.210 nan 0.000 0.424 113 V N 6.155 125.872 119.914 -0.327 0.000 2.577 113 V HA 0.567 4.687 4.120 0.000 0.000 0.303 113 V C -1.178 174.771 176.094 -0.242 0.000 1.042 113 V CA -0.156 61.996 62.300 -0.247 0.000 0.872 113 V CB 1.782 33.506 31.823 -0.165 0.000 0.998 113 V HN 0.869 nan 8.190 nan 0.000 0.423 114 Q N 4.903 124.574 119.800 -0.216 0.000 2.339 114 Q HA 0.516 4.856 4.340 0.000 0.000 0.268 114 Q C -0.696 175.248 176.000 -0.095 0.000 1.027 114 Q CA -0.420 55.294 55.803 -0.148 0.000 0.759 114 Q CB 1.559 30.241 28.738 -0.093 0.000 1.244 114 Q HN 0.846 nan 8.270 nan 0.000 0.464 115 E N 1.313 121.465 120.200 -0.079 0.000 2.222 115 E HA 0.494 4.844 4.350 0.000 0.000 0.267 115 E C 0.180 176.763 176.600 -0.028 0.000 0.963 115 E CA -0.194 56.177 56.400 -0.049 0.000 0.837 115 E CB 1.457 31.128 29.700 -0.048 0.000 1.183 115 E HN 0.906 nan 8.360 nan 0.000 0.403 116 G N 1.474 110.266 108.800 -0.013 0.000 2.153 116 G HA2 -0.258 3.702 3.960 0.000 0.000 0.252 116 G HA3 -0.258 3.702 3.960 0.000 0.000 0.252 116 G C -0.017 174.892 174.900 0.015 0.000 0.994 116 G CA -0.161 44.939 45.100 0.001 0.000 0.698 116 G HN 0.291 nan 8.290 nan 0.000 0.521 117 I N 1.814 122.394 120.570 0.017 0.000 2.668 117 I HA 0.258 4.428 4.170 0.000 0.000 0.285 117 I C -1.475 174.665 176.117 0.039 0.000 1.168 117 I CA -2.614 58.707 61.300 0.036 0.000 1.424 117 I CB 0.112 38.130 38.000 0.031 0.000 1.377 117 I HN -0.089 nan 8.210 nan 0.000 0.560 118 P HA -0.022 nan 4.420 nan 0.000 0.264 118 P C 0.424 177.742 177.300 0.029 0.000 1.183 118 P CA 0.109 63.235 63.100 0.042 0.000 0.763 118 P CB 0.488 32.221 31.700 0.056 0.000 0.807 119 D N 2.682 123.096 120.400 0.023 0.000 2.265 119 D HA -0.160 4.480 4.640 0.000 0.000 0.208 119 D C 1.721 178.030 176.300 0.015 0.000 0.977 119 D CA 1.283 55.295 54.000 0.020 0.000 0.871 119 D CB -0.012 40.799 40.800 0.018 0.000 0.925 119 D HN 0.388 nan 8.370 nan 0.000 0.485 120 A N 1.047 123.872 122.820 0.010 0.000 1.972 120 A HA -0.088 4.232 4.320 0.000 0.000 0.219 120 A C 1.470 179.048 177.584 -0.011 0.000 1.169 120 A CA 0.326 52.362 52.037 -0.002 0.000 0.635 120 A CB -0.197 18.797 19.000 -0.011 0.000 0.810 120 A HN 0.314 nan 8.150 nan 0.000 0.446 121 I N 0.812 121.377 120.570 -0.008 0.000 2.312 121 I HA 0.359 4.529 4.170 0.000 0.000 0.290 121 I C -2.750 173.374 176.117 0.012 0.000 1.008 121 I CA -2.959 58.332 61.300 -0.015 0.000 1.226 121 I CB 1.696 39.679 38.000 -0.029 0.000 1.371 121 I HN -0.058 nan 8.210 nan 0.000 0.468 122 P HA 0.118 nan 4.420 nan 0.000 0.263 122 P C -2.220 175.115 177.300 0.060 0.000 1.195 122 P CA -0.792 62.332 63.100 0.041 0.000 0.762 122 P CB 0.214 31.939 31.700 0.041 0.000 0.799 123 P HA -0.233 nan 4.420 nan 0.000 0.216 123 P C 1.424 178.833 177.300 0.183 0.000 1.153 123 P CA 1.419 64.576 63.100 0.095 0.000 0.858 123 P CB -0.206 31.567 31.700 0.123 0.000 0.789 124 E N -0.287 120.041 120.200 0.213 0.000 2.171 124 E HA -0.255 4.096 4.350 0.000 0.000 0.197 124 E C 1.336 178.061 176.600 0.207 0.000 0.997 124 E CA 1.530 58.081 56.400 0.252 0.000 0.810 124 E CB -1.129 28.658 29.700 0.145 0.000 0.738 124 E HN 0.229 nan 8.360 nan 0.000 0.467 125 N N 0.189 118.966 118.700 0.128 0.000 2.396 125 N HA -0.032 4.708 4.740 0.000 0.000 0.180 125 N C 1.406 176.967 175.510 0.085 0.000 1.028 125 N CA 1.151 54.255 53.050 0.089 0.000 0.893 125 N CB -0.211 38.301 38.487 0.043 0.000 0.967 125 N HN 0.271 nan 8.380 nan 0.000 0.440 126 C N -0.568 118.787 119.300 0.092 0.000 2.475 126 C HA 0.024 4.484 4.460 0.000 0.000 0.279 126 C C 2.128 177.235 174.990 0.195 0.000 1.322 126 C CA -0.005 59.068 59.018 0.091 0.000 1.734 126 C CB -1.097 26.676 27.740 0.055 0.000 2.005 126 C HN 0.411 nan 8.230 nan 0.000 0.495 127 Y N 1.294 121.719 120.300 0.208 0.000 2.145 127 Y HA -0.117 4.433 4.550 0.000 0.000 0.286 127 Y C 2.408 178.424 175.900 0.193 0.000 1.145 127 Y CA 1.408 59.635 58.100 0.212 0.000 1.148 127 Y CB -0.708 37.831 38.460 0.130 0.000 0.981 127 Y HN 0.226 nan 8.280 nan 0.000 0.507 128 L N -1.229 120.168 121.223 0.290 0.000 2.042 128 L HA -0.215 4.125 4.340 0.000 0.000 0.210 128 L C 2.626 179.580 176.870 0.139 0.000 1.076 128 L CA 1.447 56.398 54.840 0.184 0.000 0.749 128 L CB -1.145 40.991 42.059 0.129 0.000 0.893 128 L HN 0.338 nan 8.230 nan 0.000 0.432 129 G N -1.067 107.783 108.800 0.084 0.000 2.402 129 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 129 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 129 G C 1.226 176.109 174.900 -0.028 0.000 1.162 129 G CA 0.332 45.405 45.100 -0.045 0.000 0.777 129 G HN 0.356 nan 8.290 nan 0.000 0.539 130 W N 0.846 122.190 121.300 0.074 0.000 2.388 130 W HA 0.038 4.698 4.660 0.000 0.000 0.294 130 W C 3.115 179.717 176.519 0.139 0.000 1.212 130 W CA 0.984 58.398 57.345 0.114 0.000 1.271 130 W CB 0.009 29.528 29.460 0.097 0.000 1.126 130 W HN 0.240 nan 8.180 nan 0.000 0.535 131 Q N -0.024 119.993 119.800 0.363 0.000 2.096 131 Q HA -0.281 4.059 4.340 0.000 0.000 0.204 131 Q C 2.109 178.224 176.000 0.192 0.000 0.982 131 Q CA 1.764 57.721 55.803 0.257 0.000 0.850 131 Q CB -0.428 28.434 28.738 0.206 0.000 0.901 131 Q HN 0.458 nan 8.270 nan 0.000 0.422 132 Q N -0.377 119.513 119.800 0.151 0.000 2.079 132 Q HA -0.106 4.235 4.340 0.000 0.000 0.200 132 Q C 2.279 178.354 176.000 0.125 0.000 0.974 132 Q CA 1.420 57.286 55.803 0.104 0.000 0.840 132 Q CB 0.066 28.840 28.738 0.060 0.000 0.898 132 Q HN 0.214 nan 8.270 nan 0.000 0.430 133 S N 0.882 116.671 115.700 0.148 0.000 2.368 133 S HA -0.087 4.383 4.470 0.000 0.000 0.225 133 S C 1.910 176.744 174.600 0.390 0.000 1.030 133 S CA 0.903 59.255 58.200 0.254 0.000 0.999 133 S CB -0.163 63.143 63.200 0.177 0.000 0.844 133 S HN 0.264 nan 8.310 nan 0.000 0.459 134 L N 1.324 122.754 121.223 0.344 0.000 2.141 134 L HA -0.064 4.277 4.340 0.000 0.000 0.209 134 L C 2.515 179.442 176.870 0.096 0.000 1.094 134 L CA 1.077 56.044 54.840 0.213 0.000 0.763 134 L CB -0.379 41.825 42.059 0.240 0.000 0.908 134 L HN 0.278 nan 8.230 nan 0.000 0.437 135 K N 0.294 120.763 120.400 0.115 0.000 2.057 135 K HA -0.199 4.121 4.320 0.000 0.000 0.206 135 K C 2.028 178.660 176.600 0.053 0.000 1.050 135 K CA 1.365 57.694 56.287 0.070 0.000 0.935 135 K CB 0.035 32.580 32.500 0.075 0.000 0.715 135 K HN 0.383 nan 8.250 nan 0.000 0.439 136 Q N 0.479 120.335 119.800 0.094 0.000 2.167 136 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 136 Q C 2.146 178.179 176.000 0.055 0.000 0.970 136 Q CA 0.995 56.859 55.803 0.103 0.000 0.855 136 Q CB -0.102 28.737 28.738 0.169 0.000 0.911 136 Q HN 0.246 nan 8.270 nan 0.000 0.438 137 L N 0.870 122.066 121.223 -0.046 0.000 2.017 137 L HA -0.114 4.226 4.340 0.000 0.000 0.208 137 L C 2.204 178.903 176.870 -0.285 0.000 1.073 137 L CA 2.095 56.660 54.840 -0.459 0.000 0.745 137 L CB -0.777 40.748 42.059 -0.889 0.000 0.894 137 L HN 0.112 nan 8.230 nan 0.000 0.432 138 A N -0.345 122.384 122.820 -0.151 0.000 1.902 138 A HA -0.115 4.205 4.320 0.000 0.000 0.217 138 A C 2.449 179.996 177.584 -0.062 0.000 1.181 138 A CA 1.841 53.824 52.037 -0.090 0.000 0.623 138 A CB -1.231 17.745 19.000 -0.039 0.000 0.818 138 A HN 0.608 nan 8.150 nan 0.000 0.443 139 A N -0.782 122.015 122.820 -0.039 0.000 1.972 139 A HA 0.020 4.340 4.320 0.000 0.000 0.219 139 A C 2.113 179.681 177.584 -0.026 0.000 1.169 139 A CA 1.716 53.741 52.037 -0.019 0.000 0.635 139 A CB -0.445 18.556 19.000 0.001 0.000 0.810 139 A HN 0.749 nan 8.150 nan 0.000 0.446 140 L N -1.333 119.862 121.223 -0.046 0.000 2.127 140 L HA 0.119 4.459 4.340 0.000 0.000 0.203 140 L C 2.197 179.033 176.870 -0.057 0.000 1.080 140 L CA 1.673 56.489 54.840 -0.040 0.000 0.768 140 L CB -0.242 41.798 42.059 -0.032 0.000 0.924 140 L HN 0.091 nan 8.230 nan 0.000 0.444 141 V N -0.691 119.165 119.914 -0.096 0.000 2.878 141 V HA -0.062 4.058 4.120 0.000 0.000 0.250 141 V C 2.231 178.297 176.094 -0.045 0.000 1.075 141 V CA 1.181 63.434 62.300 -0.078 0.000 1.096 141 V CB -0.090 31.661 31.823 -0.119 0.000 0.724 141 V HN 0.535 nan 8.190 nan 0.000 0.467 142 E N 0.347 120.522 120.200 -0.042 0.000 2.152 142 E HA -0.028 4.322 4.350 0.000 0.000 0.192 142 E C -1.286 175.304 176.600 -0.015 0.000 0.983 142 E CA 0.146 56.531 56.400 -0.025 0.000 0.818 142 E CB -0.808 28.879 29.700 -0.022 0.000 0.758 142 E HN 0.558 nan 8.360 nan 0.000 0.467 143 P HA -0.042 nan 4.420 nan 0.000 0.268 143 P C -0.157 177.139 177.300 -0.006 0.000 1.208 143 P CA 0.332 63.427 63.100 -0.009 0.000 0.777 143 P CB 0.384 32.080 31.700 -0.008 0.000 0.875 144 D N 0.000 120.398 120.400 -0.003 0.000 6.856 144 D HA 0.000 4.640 4.640 0.000 0.000 0.175 144 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 144 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 144 D HN 0.000 nan 8.370 nan 0.000 0.683