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 2je0_1_C DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD 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 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 2.017 122.218 120.200 0.001 0.000 2.373 2 E HA 0.159 4.509 4.350 0.001 0.000 0.267 2 E C 0.486 177.087 176.600 0.001 0.000 1.032 2 E CA -0.076 56.323 56.400 -0.001 0.000 0.889 2 E CB 1.460 31.158 29.700 -0.002 0.000 0.984 2 E HN 0.811 nan 8.360 nan 0.000 0.425 3 M N 2.893 122.490 119.600 -0.004 0.000 2.149 3 M HA -0.135 4.346 4.480 0.001 0.000 0.261 3 M C 1.751 178.054 176.300 0.004 0.000 1.064 3 M CA 2.378 57.673 55.300 -0.008 0.000 1.102 3 M CB -0.222 32.365 32.600 -0.020 0.000 1.369 3 M HN 0.689 nan 8.290 nan 0.000 0.408 4 G N 0.188 108.995 108.800 0.011 0.000 2.418 4 G HA2 -0.220 3.741 3.960 0.001 0.000 0.217 4 G HA3 -0.220 3.741 3.960 0.001 0.000 0.217 4 G C 1.673 176.605 174.900 0.052 0.000 1.158 4 G CA 0.496 45.614 45.100 0.030 0.000 0.771 4 G HN 0.354 nan 8.290 nan 0.000 0.545 5 R N 0.587 121.107 120.500 0.034 0.000 2.092 5 R HA -0.010 4.330 4.340 0.001 0.000 0.231 5 R C 2.565 178.915 176.300 0.083 0.000 1.119 5 R CA 1.293 57.421 56.100 0.047 0.000 0.970 5 R CB -0.324 29.986 30.300 0.017 0.000 0.864 5 R HN 0.317 nan 8.270 nan 0.000 0.440 6 R N 0.802 121.332 120.500 0.050 0.000 2.075 6 R HA -0.002 4.339 4.340 0.001 0.000 0.232 6 R C 2.247 178.576 176.300 0.048 0.000 1.126 6 R CA 1.399 57.522 56.100 0.039 0.000 0.963 6 R CB -0.680 29.625 30.300 0.010 0.000 0.858 6 R HN 0.244 nan 8.270 nan 0.000 0.435 7 I N 0.169 120.772 120.570 0.054 0.000 2.163 7 I HA -0.350 3.821 4.170 0.001 0.000 0.243 7 I C 2.563 178.754 176.117 0.123 0.000 1.085 7 I CA 1.876 63.221 61.300 0.075 0.000 1.347 7 I CB -0.644 37.407 38.000 0.084 0.000 1.044 7 I HN 0.397 nan 8.210 nan 0.000 0.408 8 H N 1.454 120.555 119.070 0.052 0.000 2.319 8 H HA -0.163 4.393 4.556 0.001 0.000 0.299 8 H C 2.326 177.674 175.328 0.033 0.000 1.092 8 H CA 1.777 57.852 56.048 0.045 0.000 1.302 8 H CB -0.022 29.759 29.762 0.031 0.000 1.373 8 H HN 0.278 nan 8.280 nan 0.000 0.497 9 L N 0.621 121.901 121.223 0.094 0.000 2.017 9 L HA -0.154 4.186 4.340 0.001 0.000 0.208 9 L C 2.737 179.598 176.870 -0.015 0.000 1.073 9 L CA 1.199 56.057 54.840 0.030 0.000 0.745 9 L CB -0.372 41.724 42.059 0.063 0.000 0.894 9 L HN 0.268 nan 8.230 nan 0.000 0.432 10 E N -0.074 120.129 120.200 0.005 0.000 2.153 10 E HA -0.211 4.140 4.350 0.001 0.000 0.194 10 E C 2.123 178.722 176.600 -0.002 0.000 0.988 10 E CA 0.927 57.328 56.400 0.002 0.000 0.811 10 E CB -0.205 29.498 29.700 0.005 0.000 0.746 10 E HN 0.262 nan 8.360 nan 0.000 0.466 11 L N 0.624 121.839 121.223 -0.013 0.000 2.275 11 L HA -0.036 4.305 4.340 0.001 0.000 0.215 11 L C 0.459 177.292 176.870 -0.062 0.000 1.119 11 L CA 0.873 55.702 54.840 -0.017 0.000 0.790 11 L CB -0.481 41.564 42.059 -0.024 0.000 0.919 11 L HN 0.038 nan 8.230 nan 0.000 0.443 12 R N 0.558 121.004 120.500 -0.091 0.000 3.322 12 R HA -0.273 4.068 4.340 0.001 0.000 0.253 12 R C 0.285 176.535 176.300 -0.084 0.000 0.987 12 R CA 0.617 56.670 56.100 -0.078 0.000 0.666 12 R CB -2.010 28.268 30.300 -0.037 0.000 1.072 12 R HN 0.425 nan 8.270 nan 0.000 0.447 13 N N -1.866 116.754 118.700 -0.133 0.000 2.828 13 N HA -0.193 4.547 4.740 0.001 0.000 0.248 13 N C -0.435 175.032 175.510 -0.072 0.000 1.044 13 N CA 1.760 54.748 53.050 -0.103 0.000 0.851 13 N CB -0.512 37.936 38.487 -0.065 0.000 1.136 13 N HN 0.471 nan 8.380 nan 0.000 0.572 14 R N 0.653 121.112 120.500 -0.068 0.000 2.500 14 R HA 0.369 4.709 4.340 0.001 0.000 0.275 14 R C 0.457 176.710 176.300 -0.078 0.000 1.051 14 R CA -0.128 55.938 56.100 -0.056 0.000 1.088 14 R CB 0.535 30.813 30.300 -0.037 0.000 1.063 14 R HN 0.010 nan 8.270 nan 0.000 0.511 15 T N 2.813 117.317 114.554 -0.084 0.000 2.919 15 T HA 0.054 4.405 4.350 0.001 0.000 0.302 15 T C -1.727 172.856 174.700 -0.195 0.000 1.031 15 T CA -1.320 60.706 62.100 -0.123 0.000 1.127 15 T CB 0.798 69.604 68.868 -0.104 0.000 0.952 15 T HN 0.380 nan 8.240 nan 0.000 0.540 16 P HA -0.146 nan 4.420 nan 0.000 0.216 16 P C 1.730 178.752 177.300 -0.463 0.000 1.150 16 P CA 1.053 63.718 63.100 -0.726 0.000 0.843 16 P CB -0.081 30.846 31.700 -1.288 0.000 0.787 17 S N -1.875 113.659 115.700 -0.277 0.000 2.547 17 S HA -0.087 4.384 4.470 0.001 0.000 0.235 17 S C 1.343 175.905 174.600 -0.063 0.000 0.980 17 S CA 0.884 59.003 58.200 -0.135 0.000 0.941 17 S CB -0.884 62.259 63.200 -0.096 0.000 0.763 17 S HN 0.051 nan 8.310 nan 0.000 0.532 18 D N 0.860 121.221 120.400 -0.064 0.000 2.349 18 D HA 0.236 4.877 4.640 0.001 0.000 0.214 18 D C -0.194 176.112 176.300 0.011 0.000 1.063 18 D CA 0.156 54.142 54.000 -0.022 0.000 0.847 18 D CB 0.807 41.590 40.800 -0.028 0.000 0.933 18 D HN 0.278 nan 8.370 nan 0.000 0.513 19 V N 1.281 121.215 119.914 0.034 0.000 2.439 19 V HA 0.201 4.322 4.120 0.001 0.000 0.282 19 V C 1.167 177.331 176.094 0.116 0.000 1.039 19 V CA -0.311 62.043 62.300 0.089 0.000 0.913 19 V CB 2.300 34.216 31.823 0.155 0.000 0.983 19 V HN -0.142 nan 8.190 nan 0.000 0.460 20 K N 2.339 122.797 120.400 0.097 0.000 2.380 20 K HA 0.321 4.642 4.320 0.001 0.000 0.198 20 K C 0.051 176.724 176.600 0.122 0.000 1.070 20 K CA 0.111 56.458 56.287 0.100 0.000 1.040 20 K CB 1.007 33.555 32.500 0.079 0.000 0.903 20 K HN 0.643 nan 8.250 nan 0.000 0.549 21 E N 1.137 121.404 120.200 0.111 0.000 2.287 21 E HA 0.367 4.718 4.350 0.001 0.000 0.274 21 E C -1.911 174.694 176.600 0.008 0.000 0.896 21 E CA -0.259 56.212 56.400 0.119 0.000 0.788 21 E CB 1.821 31.632 29.700 0.186 0.000 1.244 21 E HN -0.069 nan 8.360 nan 0.000 0.408 22 L N 4.337 125.471 121.223 -0.150 0.000 2.406 22 L HA 0.567 4.908 4.340 0.001 0.000 0.272 22 L C -1.428 175.261 176.870 -0.301 0.000 0.980 22 L CA -0.948 53.785 54.840 -0.179 0.000 0.831 22 L CB 1.794 43.729 42.059 -0.207 0.000 1.253 22 L HN 0.357 nan 8.230 nan 0.000 0.406 23 V N 6.235 126.035 119.914 -0.191 0.000 2.378 23 V HA 0.325 4.446 4.120 0.001 0.000 0.288 23 V C 0.505 176.531 176.094 -0.113 0.000 1.016 23 V CA -0.202 61.989 62.300 -0.181 0.000 0.840 23 V CB 1.782 33.553 31.823 -0.087 0.000 0.994 23 V HN 0.683 nan 8.190 nan 0.000 0.431 24 L N 2.105 123.254 121.223 -0.122 0.000 2.906 24 L HA 0.348 4.688 4.340 0.001 0.000 0.255 24 L C 0.116 176.952 176.870 -0.057 0.000 1.166 24 L CA -0.378 54.412 54.840 -0.083 0.000 0.977 24 L CB 0.287 42.286 42.059 -0.100 0.000 1.313 24 L HN 0.541 nan 8.230 nan 0.000 0.549 25 D N 1.797 122.165 120.400 -0.052 0.000 2.648 25 D HA -0.104 4.537 4.640 0.001 0.000 0.229 25 D C 0.702 176.991 176.300 -0.019 0.000 1.119 25 D CA 0.922 54.904 54.000 -0.029 0.000 0.850 25 D CB 0.141 40.932 40.800 -0.014 0.000 1.169 25 D HN 0.258 nan 8.370 nan 0.000 0.489 26 N N -1.216 117.476 118.700 -0.014 0.000 2.936 26 N HA -0.228 4.513 4.740 0.001 0.000 0.236 26 N C -0.140 175.364 175.510 -0.010 0.000 0.930 26 N CA 0.897 53.941 53.050 -0.009 0.000 0.966 26 N CB -0.789 37.695 38.487 -0.005 0.000 1.090 26 N HN 0.520 nan 8.380 nan 0.000 0.592 27 S N 0.530 116.222 115.700 -0.014 0.000 2.634 27 S HA 0.256 4.727 4.470 0.001 0.000 0.261 27 S C 0.320 174.913 174.600 -0.012 0.000 1.271 27 S CA -0.651 57.541 58.200 -0.012 0.000 0.985 27 S CB 1.823 65.014 63.200 -0.015 0.000 0.968 27 S HN 0.306 nan 8.310 nan 0.000 0.568 28 R N 1.316 121.811 120.500 -0.010 0.000 2.246 28 R HA 0.297 4.638 4.340 0.001 0.000 0.332 28 R C 0.004 176.297 176.300 -0.011 0.000 0.974 28 R CA -0.299 55.796 56.100 -0.009 0.000 0.837 28 R CB 0.718 31.014 30.300 -0.006 0.000 1.145 28 R HN 0.926 nan 8.270 nan 0.000 0.467 29 S N 3.208 118.900 115.700 -0.013 0.000 2.576 29 S HA -0.015 4.455 4.470 0.001 0.000 0.272 29 S C 0.451 175.045 174.600 -0.010 0.000 1.352 29 S CA -0.653 57.538 58.200 -0.015 0.000 1.021 29 S CB 0.720 63.911 63.200 -0.016 0.000 0.887 29 S HN 0.672 nan 8.310 nan 0.000 0.542 30 N N 1.775 120.469 118.700 -0.010 0.000 2.549 30 N HA 0.001 4.742 4.740 0.001 0.000 0.267 30 N C -0.512 174.994 175.510 -0.006 0.000 1.182 30 N CA 0.179 53.225 53.050 -0.007 0.000 1.019 30 N CB -1.217 37.267 38.487 -0.005 0.000 1.380 30 N HN 0.778 nan 8.380 nan 0.000 0.505 31 E N 1.330 121.526 120.200 -0.005 0.000 2.269 31 E HA -0.254 4.096 4.350 0.001 0.000 0.223 31 E C 0.767 177.364 176.600 -0.005 0.000 1.244 31 E CA 0.564 56.961 56.400 -0.005 0.000 0.713 31 E CB -1.596 28.102 29.700 -0.004 0.000 1.178 31 E HN 0.846 nan 8.360 nan 0.000 0.370 32 G N -0.564 108.232 108.800 -0.006 0.000 2.175 32 G HA2 -0.339 3.621 3.960 0.001 0.000 0.244 32 G HA3 -0.339 3.621 3.960 0.001 0.000 0.244 32 G C 0.162 175.057 174.900 -0.008 0.000 0.982 32 G CA 0.534 45.630 45.100 -0.007 0.000 0.641 32 G HN 0.247 nan 8.290 nan 0.000 0.527 33 K N -0.038 120.356 120.400 -0.009 0.000 2.267 33 K HA 0.776 5.096 4.320 0.001 0.000 0.246 33 K C 0.730 177.321 176.600 -0.016 0.000 0.954 33 K CA -0.834 55.447 56.287 -0.011 0.000 0.824 33 K CB 1.044 33.540 32.500 -0.007 0.000 1.167 33 K HN 0.142 nan 8.250 nan 0.000 0.431 34 L N 2.135 123.346 121.223 -0.020 0.000 2.485 34 L HA 0.207 4.547 4.340 0.001 0.000 0.275 34 L C 0.222 177.080 176.870 -0.021 0.000 1.207 34 L CA 0.422 55.244 54.840 -0.030 0.000 0.855 34 L CB 0.419 42.454 42.059 -0.040 0.000 1.114 34 L HN 0.635 nan 8.230 nan 0.000 0.485 35 E N 1.287 121.474 120.200 -0.023 0.000 2.278 35 E HA 0.409 4.759 4.350 0.001 0.000 0.272 35 E C 0.323 176.922 176.600 -0.001 0.000 0.890 35 E CA 0.062 56.458 56.400 -0.007 0.000 0.770 35 E CB 1.737 31.434 29.700 -0.005 0.000 1.212 35 E HN 0.729 nan 8.360 nan 0.000 0.415 36 G N 3.690 112.503 108.800 0.022 0.000 2.159 36 G HA2 -0.256 3.705 3.960 0.001 0.000 0.256 36 G HA3 -0.256 3.705 3.960 0.001 0.000 0.256 36 G C -0.061 174.890 174.900 0.084 0.000 0.977 36 G CA 0.336 45.472 45.100 0.059 0.000 0.652 36 G HN 0.442 nan 8.290 nan 0.000 0.531 37 L N 2.223 123.454 121.223 0.013 0.000 2.257 37 L HA 0.581 4.921 4.340 0.001 0.000 0.290 37 L C 0.963 177.885 176.870 0.085 0.000 1.044 37 L CA 0.019 54.835 54.840 -0.040 0.000 0.810 37 L CB 1.332 43.283 42.059 -0.180 0.000 1.193 37 L HN 0.384 nan 8.230 nan 0.000 0.425 38 T N -2.838 111.874 114.554 0.264 0.000 2.910 38 T HA 0.242 4.593 4.350 0.001 0.000 0.287 38 T C 0.503 175.349 174.700 0.244 0.000 1.050 38 T CA -0.776 61.447 62.100 0.204 0.000 1.011 38 T CB 1.572 70.536 68.868 0.160 0.000 1.195 38 T HN 0.567 nan 8.240 nan 0.000 0.540 39 D N -0.838 119.645 120.400 0.138 0.000 2.352 39 D HA -0.040 4.600 4.640 0.001 0.000 0.232 39 D C 1.055 177.411 176.300 0.093 0.000 1.055 39 D CA 0.162 54.232 54.000 0.116 0.000 0.891 39 D CB -0.197 40.643 40.800 0.067 0.000 0.897 39 D HN 0.739 nan 8.370 nan 0.000 0.529 40 E N -0.566 119.675 120.200 0.069 0.000 2.204 40 E HA -0.081 4.269 4.350 0.001 0.000 0.194 40 E C 0.059 176.577 176.600 -0.137 0.000 0.989 40 E CA 0.325 56.681 56.400 -0.072 0.000 0.824 40 E CB -0.098 29.493 29.700 -0.181 0.000 0.756 40 E HN 0.294 nan 8.360 nan 0.000 0.477 41 F N 1.830 121.781 119.950 0.002 0.000 2.662 41 F HA 0.034 4.562 4.527 0.001 0.000 0.365 41 F C 1.416 177.219 175.800 0.005 0.000 1.222 41 F CA 0.125 58.126 58.000 0.001 0.000 1.315 41 F CB -0.159 38.839 39.000 -0.003 0.000 1.711 41 F HN 0.059 nan 8.300 nan 0.000 0.651 42 E N -0.677 119.578 120.200 0.092 0.000 2.478 42 E HA -0.064 4.287 4.350 0.001 0.000 0.194 42 E C 0.695 177.335 176.600 0.066 0.000 1.045 42 E CA 0.623 57.065 56.400 0.070 0.000 0.868 42 E CB -0.028 29.691 29.700 0.032 0.000 0.885 42 E HN 0.589 nan 8.360 nan 0.000 0.505 43 E N 0.496 120.742 120.200 0.076 0.000 2.526 43 E HA 0.133 4.484 4.350 0.001 0.000 0.208 43 E C -0.438 176.217 176.600 0.092 0.000 0.997 43 E CA -0.425 56.016 56.400 0.068 0.000 0.961 43 E CB 0.643 30.371 29.700 0.047 0.000 1.030 43 E HN 0.090 nan 8.360 nan 0.000 0.483 44 L N 1.747 123.045 121.223 0.126 0.000 2.418 44 L HA 0.042 4.383 4.340 0.001 0.000 0.274 44 L C 0.647 177.574 176.870 0.095 0.000 1.135 44 L CA 0.945 55.860 54.840 0.124 0.000 0.870 44 L CB 0.450 42.593 42.059 0.139 0.000 1.154 44 L HN -0.002 nan 8.230 nan 0.000 0.462 45 E N 4.163 124.428 120.200 0.109 0.000 2.399 45 E HA 0.079 4.429 4.350 0.001 0.000 0.205 45 E C -0.786 175.930 176.600 0.193 0.000 0.906 45 E CA 0.087 56.560 56.400 0.122 0.000 0.998 45 E CB 0.724 30.487 29.700 0.104 0.000 1.002 45 E HN 0.411 nan 8.360 nan 0.000 0.501 46 F N 1.897 121.848 119.950 0.001 0.000 2.536 46 F HA 0.477 5.005 4.527 0.001 0.000 0.322 46 F C -1.695 174.093 175.800 -0.020 0.000 1.144 46 F CA -1.705 56.287 58.000 -0.012 0.000 0.924 46 F CB 1.345 40.332 39.000 -0.021 0.000 1.181 46 F HN -0.220 nan 8.300 nan 0.000 0.438 47 L N 5.360 126.344 121.223 -0.398 0.000 2.376 47 L HA 0.658 4.999 4.340 0.001 0.000 0.275 47 L C -1.198 175.343 176.870 -0.548 0.000 0.987 47 L CA -0.068 54.476 54.840 -0.493 0.000 0.828 47 L CB 1.879 43.789 42.059 -0.249 0.000 1.249 47 L HN 0.557 nan 8.230 nan 0.000 0.409 48 S N 2.211 117.540 115.700 -0.617 0.000 2.530 48 S HA 0.622 5.092 4.470 0.001 0.000 0.322 48 S C -0.086 174.392 174.600 -0.203 0.000 1.085 48 S CA -0.051 57.935 58.200 -0.356 0.000 1.096 48 S CB 0.520 63.509 63.200 -0.352 0.000 0.988 48 S HN 0.780 nan 8.310 nan 0.000 0.466 49 T N 3.341 117.824 114.554 -0.119 0.000 3.514 49 T HA 0.448 4.799 4.350 0.001 0.000 0.259 49 T C 0.010 174.686 174.700 -0.040 0.000 1.466 49 T CA -0.467 61.584 62.100 -0.082 0.000 1.562 49 T CB -0.812 68.007 68.868 -0.082 0.000 0.924 49 T HN 0.509 nan 8.240 nan 0.000 0.678 50 I N 2.726 123.280 120.570 -0.027 0.000 2.496 50 I HA 0.207 4.377 4.170 0.001 0.000 0.285 50 I C 1.202 177.316 176.117 -0.005 0.000 1.080 50 I CA -0.184 61.114 61.300 -0.002 0.000 1.404 50 I CB 0.410 38.417 38.000 0.013 0.000 1.403 50 I HN 0.720 nan 8.210 nan 0.000 0.539 51 N N 4.412 123.113 118.700 0.001 0.000 2.714 51 N HA -0.154 4.587 4.740 0.001 0.000 0.253 51 N C 0.386 175.892 175.510 -0.006 0.000 1.024 51 N CA 0.516 53.566 53.050 -0.000 0.000 0.726 51 N CB -0.061 38.427 38.487 0.002 0.000 0.908 51 N HN 0.600 nan 8.380 nan 0.000 0.542 52 V N -2.115 117.793 119.914 -0.010 0.000 3.483 52 V HA 0.475 4.596 4.120 0.001 0.000 0.301 52 V C 1.487 177.575 176.094 -0.011 0.000 1.389 52 V CA 0.990 63.282 62.300 -0.014 0.000 1.101 52 V CB 0.337 32.146 31.823 -0.023 0.000 0.971 52 V HN 0.540 nan 8.190 nan 0.000 0.434 53 G N 1.026 109.822 108.800 -0.007 0.000 2.198 53 G HA2 -0.231 3.730 3.960 0.001 0.000 0.257 53 G HA3 -0.231 3.730 3.960 0.001 0.000 0.257 53 G C -0.041 174.855 174.900 -0.006 0.000 1.042 53 G CA 0.453 45.550 45.100 -0.005 0.000 0.791 53 G HN 0.576 nan 8.290 nan 0.000 0.502 54 L N -0.380 120.839 121.223 -0.007 0.000 2.485 54 L HA 0.269 4.610 4.340 0.001 0.000 0.275 54 L C 1.534 178.401 176.870 -0.004 0.000 1.207 54 L CA 1.239 56.075 54.840 -0.008 0.000 0.855 54 L CB 1.007 43.059 42.059 -0.011 0.000 1.114 54 L HN 0.254 nan 8.230 nan 0.000 0.485 55 T N 0.117 114.668 114.554 -0.005 0.000 2.969 55 T HA 0.067 4.417 4.350 0.001 0.000 0.258 55 T C 0.048 174.747 174.700 -0.003 0.000 0.962 55 T CA 0.089 62.187 62.100 -0.003 0.000 0.903 55 T CB 0.353 69.219 68.868 -0.003 0.000 1.177 55 T HN 0.542 nan 8.240 nan 0.000 0.511 56 S N 0.640 116.337 115.700 -0.005 0.000 2.535 56 S HA 0.472 4.942 4.470 0.001 0.000 0.272 56 S C -0.544 174.052 174.600 -0.007 0.000 1.149 56 S CA -0.768 57.429 58.200 -0.005 0.000 0.888 56 S CB 0.854 64.051 63.200 -0.004 0.000 1.110 56 S HN 0.358 nan 8.310 nan 0.000 0.463 57 I N 1.931 122.497 120.570 -0.006 0.000 3.927 57 I HA 0.523 4.694 4.170 0.001 0.000 0.332 57 I C 1.509 177.622 176.117 -0.007 0.000 1.485 57 I CA -0.278 61.017 61.300 -0.009 0.000 1.131 57 I CB 0.168 38.163 38.000 -0.008 0.000 1.092 57 I HN 0.509 nan 8.210 nan 0.000 0.410 58 A N 2.975 125.793 122.820 -0.004 0.000 2.024 58 A HA -0.193 4.128 4.320 0.001 0.000 0.220 58 A C 1.593 179.177 177.584 -0.001 0.000 1.164 58 A CA 1.902 53.938 52.037 -0.002 0.000 0.643 58 A CB -0.688 18.311 19.000 -0.001 0.000 0.806 58 A HN 0.745 nan 8.150 nan 0.000 0.451 59 N N -0.253 118.445 118.700 -0.003 0.000 2.546 59 N HA 0.254 4.994 4.740 0.001 0.000 0.286 59 N C -0.572 174.935 175.510 -0.005 0.000 1.259 59 N CA -0.440 52.609 53.050 -0.001 0.000 0.939 59 N CB -0.282 38.205 38.487 -0.001 0.000 1.243 59 N HN 0.226 nan 8.380 nan 0.000 0.511 60 L N 2.101 123.320 121.223 -0.006 0.000 2.367 60 L HA 0.420 4.761 4.340 0.001 0.000 0.275 60 L C -2.140 174.731 176.870 0.001 0.000 1.129 60 L CA -1.490 53.344 54.840 -0.011 0.000 0.839 60 L CB 0.409 42.461 42.059 -0.012 0.000 1.133 60 L HN 0.169 nan 8.230 nan 0.000 0.453 61 P HA 0.080 nan 4.420 nan 0.000 0.276 61 P C -1.284 176.033 177.300 0.029 0.000 1.261 61 P CA -0.760 62.356 63.100 0.026 0.000 0.800 61 P CB 0.571 32.300 31.700 0.049 0.000 1.066 62 K N 1.638 122.060 120.400 0.037 0.000 2.419 62 K HA 0.122 4.443 4.320 0.001 0.000 0.282 62 K C -0.694 175.936 176.600 0.050 0.000 1.056 62 K CA 0.179 56.488 56.287 0.037 0.000 1.035 62 K CB -0.551 31.970 32.500 0.035 0.000 0.921 62 K HN 0.438 nan 8.250 nan 0.000 0.472 63 L N 5.405 126.654 121.223 0.044 0.000 2.488 63 L HA 0.172 4.512 4.340 0.001 0.000 0.250 63 L C 0.610 177.508 176.870 0.048 0.000 1.280 63 L CA -0.584 54.288 54.840 0.053 0.000 0.929 63 L CB 0.893 42.975 42.059 0.038 0.000 1.200 63 L HN 0.582 nan 8.230 nan 0.000 0.495 64 N N 0.898 119.627 118.700 0.048 0.000 2.381 64 N HA -0.068 4.673 4.740 0.001 0.000 0.182 64 N C 1.103 176.640 175.510 0.045 0.000 1.025 64 N CA 1.162 54.237 53.050 0.041 0.000 0.888 64 N CB 0.284 38.792 38.487 0.036 0.000 0.965 64 N HN 0.455 nan 8.380 nan 0.000 0.438 65 K N -0.275 120.157 120.400 0.053 0.000 2.358 65 K HA 0.141 4.462 4.320 0.001 0.000 0.197 65 K C -0.174 176.464 176.600 0.064 0.000 1.025 65 K CA -0.385 55.935 56.287 0.055 0.000 1.104 65 K CB 0.560 33.093 32.500 0.055 0.000 0.855 65 K HN -0.014 nan 8.250 nan 0.000 0.531 66 L N 1.889 123.150 121.223 0.064 0.000 2.477 66 L HA -0.034 4.306 4.340 0.001 0.000 0.272 66 L C 0.695 177.614 176.870 0.082 0.000 1.157 66 L CA 0.915 55.798 54.840 0.071 0.000 0.889 66 L CB 0.443 42.534 42.059 0.053 0.000 1.158 66 L HN -0.004 nan 8.230 nan 0.000 0.473 67 K N 3.214 123.677 120.400 0.105 0.000 2.367 67 K HA 0.148 4.469 4.320 0.001 0.000 0.198 67 K C -0.009 176.688 176.600 0.162 0.000 1.132 67 K CA 0.031 56.390 56.287 0.120 0.000 0.941 67 K CB 0.640 33.201 32.500 0.101 0.000 1.052 67 K HN 0.424 nan 8.250 nan 0.000 0.507 68 K N 1.775 122.282 120.400 0.179 0.000 2.463 68 K HA 0.317 4.638 4.320 0.001 0.000 0.255 68 K C -1.631 175.127 176.600 0.264 0.000 0.942 68 K CA -0.382 56.042 56.287 0.229 0.000 0.814 68 K CB 1.296 33.888 32.500 0.154 0.000 1.122 68 K HN -0.066 nan 8.250 nan 0.000 0.425 69 L N 3.957 125.295 121.223 0.190 0.000 2.343 69 L HA 0.402 4.742 4.340 0.001 0.000 0.278 69 L C -0.863 176.080 176.870 0.123 0.000 0.996 69 L CA -0.546 54.361 54.840 0.113 0.000 0.831 69 L CB 1.572 43.669 42.059 0.063 0.000 1.232 69 L HN 0.754 nan 8.230 nan 0.000 0.413 70 E N 6.054 126.315 120.200 0.102 0.000 2.055 70 E HA 0.261 4.612 4.350 0.001 0.000 0.274 70 E C -0.152 176.472 176.600 0.040 0.000 0.949 70 E CA -0.232 56.233 56.400 0.107 0.000 0.775 70 E CB 1.402 31.202 29.700 0.165 0.000 1.097 70 E HN 0.626 nan 8.360 nan 0.000 0.404 71 L N 1.970 123.222 121.223 0.048 0.000 3.066 71 L HA 0.195 4.535 4.340 0.001 0.000 0.265 71 L C 0.493 177.385 176.870 0.037 0.000 1.232 71 L CA -0.214 54.642 54.840 0.026 0.000 1.031 71 L CB 0.563 42.634 42.059 0.019 0.000 1.379 71 L HN 0.148 nan 8.230 nan 0.000 0.563 72 S N 0.707 116.440 115.700 0.055 0.000 2.558 72 S HA -0.039 4.432 4.470 0.001 0.000 0.287 72 S C 0.317 174.941 174.600 0.040 0.000 1.321 72 S CA 0.121 58.358 58.200 0.062 0.000 1.048 72 S CB 0.171 63.415 63.200 0.073 0.000 0.844 72 S HN 0.459 nan 8.310 nan 0.000 0.512 73 D N 1.412 121.836 120.400 0.041 0.000 2.699 73 D HA -0.129 4.511 4.640 0.001 0.000 0.239 73 D C -0.150 176.160 176.300 0.017 0.000 1.136 73 D CA 0.880 54.897 54.000 0.027 0.000 0.668 73 D CB -1.441 39.372 40.800 0.021 0.000 1.060 73 D HN 0.460 nan 8.370 nan 0.000 0.429 74 N N -0.446 118.264 118.700 0.017 0.000 3.201 74 N HA 0.532 5.272 4.740 0.001 0.000 0.344 74 N C 0.312 175.828 175.510 0.009 0.000 1.465 74 N CA -0.644 52.411 53.050 0.009 0.000 0.731 74 N CB 0.779 39.270 38.487 0.005 0.000 1.677 74 N HN -0.097 nan 8.380 nan 0.000 0.631 75 R N 0.294 120.797 120.500 0.005 0.000 2.776 75 R HA 0.351 4.692 4.340 0.001 0.000 0.391 75 R C -0.772 175.530 176.300 0.004 0.000 1.116 75 R CA -0.240 55.863 56.100 0.005 0.000 1.056 75 R CB 0.400 30.702 30.300 0.003 0.000 1.369 75 R HN 0.168 nan 8.270 nan 0.000 0.590 76 V N 1.369 121.286 119.914 0.005 0.000 2.572 76 V HA 0.042 4.163 4.120 0.001 0.000 0.291 76 V C 1.108 177.205 176.094 0.004 0.000 1.039 76 V CA 0.697 62.999 62.300 0.003 0.000 1.055 76 V CB 1.491 33.317 31.823 0.004 0.000 0.969 76 V HN 0.595 nan 8.190 nan 0.000 0.482 77 S N 1.809 117.510 115.700 0.002 0.000 2.780 77 S HA 0.609 5.080 4.470 0.001 0.000 0.248 77 S C 0.405 175.006 174.600 0.001 0.000 1.036 77 S CA 0.209 58.411 58.200 0.002 0.000 1.061 77 S CB 0.759 63.959 63.200 0.001 0.000 1.037 77 S HN 1.378 nan 8.310 nan 0.000 0.584 78 G N -0.082 108.719 108.800 0.001 0.000 2.360 78 G HA2 0.458 4.419 3.960 0.001 0.000 0.276 78 G HA3 0.458 4.419 3.960 0.001 0.000 0.276 78 G C 0.327 175.227 174.900 0.000 0.000 1.256 78 G CA 0.001 45.102 45.100 0.000 0.000 0.890 78 G HN 1.300 nan 8.290 nan 0.000 0.486 79 G N -0.862 107.937 108.800 -0.000 0.000 2.258 79 G HA2 -0.183 3.778 3.960 0.001 0.000 0.274 79 G HA3 -0.183 3.778 3.960 0.001 0.000 0.274 79 G C 1.101 176.001 174.900 0.000 0.000 1.021 79 G CA 0.912 46.012 45.100 -0.000 0.000 0.798 79 G HN 1.184 nan 8.290 nan 0.000 0.507 80 L N 0.356 121.578 121.223 -0.000 0.000 2.551 80 L HA 0.017 4.357 4.340 0.001 0.000 0.228 80 L C 2.717 179.587 176.870 0.000 0.000 1.153 80 L CA 1.169 56.009 54.840 -0.000 0.000 0.851 80 L CB -0.267 41.791 42.059 -0.002 0.000 0.959 80 L HN 0.594 nan 8.230 nan 0.000 0.451 81 E N 0.358 120.558 120.200 -0.000 0.000 2.338 81 E HA -0.136 4.214 4.350 0.001 0.000 0.197 81 E C 1.964 178.565 176.600 0.003 0.000 1.007 81 E CA 0.953 57.353 56.400 0.001 0.000 0.849 81 E CB -0.462 29.238 29.700 0.001 0.000 0.774 81 E HN 0.339 nan 8.360 nan 0.000 0.506 82 V N 1.725 121.640 119.914 0.003 0.000 2.490 82 V HA -0.224 3.896 4.120 0.001 0.000 0.250 82 V C 2.545 178.642 176.094 0.006 0.000 1.061 82 V CA 1.260 63.563 62.300 0.004 0.000 1.064 82 V CB -0.498 31.327 31.823 0.002 0.000 0.670 82 V HN 0.252 nan 8.190 nan 0.000 0.461 83 L N -0.015 121.212 121.223 0.006 0.000 2.027 83 L HA -0.136 4.205 4.340 0.001 0.000 0.206 83 L C 2.728 179.605 176.870 0.011 0.000 1.074 83 L CA 1.649 56.495 54.840 0.009 0.000 0.745 83 L CB -0.854 41.211 42.059 0.009 0.000 0.898 83 L HN 0.370 nan 8.230 nan 0.000 0.433 84 A N -0.216 122.609 122.820 0.008 0.000 2.019 84 A HA -0.208 4.113 4.320 0.001 0.000 0.219 84 A C 2.111 179.701 177.584 0.011 0.000 1.164 84 A CA 1.610 53.652 52.037 0.009 0.000 0.644 84 A CB -0.321 18.682 19.000 0.006 0.000 0.805 84 A HN 0.456 nan 8.150 nan 0.000 0.449 85 E N -0.768 119.438 120.200 0.010 0.000 2.086 85 E HA -0.056 4.295 4.350 0.001 0.000 0.190 85 E C 1.766 178.374 176.600 0.014 0.000 0.975 85 E CA 0.942 57.348 56.400 0.011 0.000 0.813 85 E CB 0.071 29.776 29.700 0.009 0.000 0.768 85 E HN 0.310 nan 8.360 nan 0.000 0.457 86 K N -0.410 119.998 120.400 0.014 0.000 2.313 86 K HA 0.131 4.451 4.320 0.001 0.000 0.197 86 K C 0.781 177.393 176.600 0.021 0.000 1.061 86 K CA 0.488 56.785 56.287 0.017 0.000 0.980 86 K CB 1.022 33.530 32.500 0.013 0.000 0.888 86 K HN 0.221 nan 8.250 nan 0.000 0.502 87 C N 1.360 120.672 119.300 0.021 0.000 3.335 87 C HA 0.428 4.889 4.460 0.001 0.000 0.217 87 C C -1.549 173.458 174.990 0.028 0.000 1.330 87 C CA -1.734 57.300 59.018 0.027 0.000 1.470 87 C CB 0.662 28.419 27.740 0.028 0.000 1.806 87 C HN 0.059 nan 8.230 nan 0.000 0.468 88 P HA -0.090 nan 4.420 nan 0.000 0.225 88 P C 0.726 178.042 177.300 0.027 0.000 1.148 88 P CA 1.405 64.519 63.100 0.023 0.000 0.779 88 P CB 0.164 31.876 31.700 0.021 0.000 0.780 89 N N -0.462 118.259 118.700 0.034 0.000 2.230 89 N HA 0.068 4.808 4.740 0.001 0.000 0.202 89 N C 0.483 176.025 175.510 0.052 0.000 1.119 89 N CA -0.334 52.740 53.050 0.040 0.000 0.851 89 N CB -0.017 38.494 38.487 0.041 0.000 0.990 89 N HN 0.147 nan 8.380 nan 0.000 0.497 90 L N 1.971 123.226 121.223 0.053 0.000 2.540 90 L HA -0.040 4.300 4.340 0.001 0.000 0.276 90 L C 1.600 178.510 176.870 0.067 0.000 1.212 90 L CA 0.900 55.781 54.840 0.068 0.000 0.893 90 L CB 0.626 42.718 42.059 0.056 0.000 1.138 90 L HN 0.162 nan 8.230 nan 0.000 0.491 91 T N -0.453 114.166 114.554 0.110 0.000 2.978 91 T HA 0.246 4.597 4.350 0.001 0.000 0.248 91 T C 0.270 174.939 174.700 -0.051 0.000 1.018 91 T CA 0.002 62.144 62.100 0.070 0.000 1.026 91 T CB -0.088 68.872 68.868 0.152 0.000 1.032 91 T HN 0.560 nan 8.240 nan 0.000 0.485 92 H N 0.447 119.545 119.070 0.046 0.000 2.658 92 H HA 0.751 5.307 4.556 0.001 0.000 0.337 92 H C -1.508 173.854 175.328 0.057 0.000 1.009 92 H CA -0.887 55.190 56.048 0.048 0.000 1.231 92 H CB 1.825 31.608 29.762 0.036 0.000 1.508 92 H HN 0.164 nan 8.280 nan 0.000 0.517 93 L N 3.012 124.309 121.223 0.123 0.000 2.381 93 L HA 0.503 4.843 4.340 0.001 0.000 0.274 93 L C -1.125 175.800 176.870 0.092 0.000 0.988 93 L CA -0.533 54.365 54.840 0.096 0.000 0.824 93 L CB 1.568 43.656 42.059 0.048 0.000 1.263 93 L HN 0.579 nan 8.230 nan 0.000 0.410 94 N N 4.963 123.727 118.700 0.106 0.000 2.476 94 N HA 0.398 5.139 4.740 0.001 0.000 0.257 94 N C -0.587 174.974 175.510 0.085 0.000 0.970 94 N CA -0.207 52.908 53.050 0.110 0.000 0.938 94 N CB 1.083 39.658 38.487 0.146 0.000 1.144 94 N HN 0.788 nan 8.380 nan 0.000 0.500 95 L N 1.393 122.657 121.223 0.069 0.000 3.014 95 L HA 0.301 4.642 4.340 0.001 0.000 0.263 95 L C 0.307 177.218 176.870 0.068 0.000 1.207 95 L CA -0.177 54.695 54.840 0.054 0.000 1.017 95 L CB 0.231 42.307 42.059 0.030 0.000 1.360 95 L HN 0.328 nan 8.230 nan 0.000 0.560 96 S N 0.538 116.307 115.700 0.116 0.000 2.558 96 S HA 0.191 4.662 4.470 0.001 0.000 0.291 96 S C 1.370 176.035 174.600 0.109 0.000 1.306 96 S CA 0.791 59.090 58.200 0.164 0.000 1.056 96 S CB 0.641 64.017 63.200 0.295 0.000 0.836 96 S HN 0.671 nan 8.310 nan 0.000 0.504 97 G N 2.583 111.440 108.800 0.095 0.000 2.155 97 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 97 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 97 G C 0.056 174.979 174.900 0.038 0.000 0.983 97 G CA 0.064 45.200 45.100 0.059 0.000 0.676 97 G HN 0.682 nan 8.290 nan 0.000 0.528 98 N N -0.391 118.330 118.700 0.035 0.000 2.491 98 N HA 0.344 5.084 4.740 0.001 0.000 0.279 98 N C 0.195 175.713 175.510 0.013 0.000 1.236 98 N CA -0.617 52.446 53.050 0.022 0.000 0.982 98 N CB 0.429 38.929 38.487 0.022 0.000 1.194 98 N HN -0.082 nan 8.380 nan 0.000 0.582 99 K N 1.652 122.057 120.400 0.008 0.000 3.165 99 K HA 0.274 4.594 4.320 0.001 0.000 0.259 99 K C -0.368 176.233 176.600 0.003 0.000 1.282 99 K CA -0.178 56.111 56.287 0.004 0.000 1.259 99 K CB -0.407 32.095 32.500 0.002 0.000 1.546 99 K HN 0.357 nan 8.250 nan 0.000 0.384 100 I N 2.164 122.736 120.570 0.004 0.000 2.294 100 I HA 0.062 4.232 4.170 0.001 0.000 0.295 100 I C 1.155 177.273 176.117 0.000 0.000 1.098 100 I CA 0.151 61.453 61.300 0.004 0.000 1.277 100 I CB 0.433 38.438 38.000 0.008 0.000 1.434 100 I HN 0.113 nan 8.210 nan 0.000 0.498 101 K N 3.404 123.805 120.400 0.001 0.000 2.334 101 K HA 0.078 4.398 4.320 0.001 0.000 0.195 101 K C -0.225 176.376 176.600 0.002 0.000 1.045 101 K CA 0.286 56.572 56.287 -0.002 0.000 1.004 101 K CB 0.397 32.896 32.500 -0.002 0.000 0.837 101 K HN 0.702 nan 8.250 nan 0.000 0.510 102 D N -1.753 118.653 120.400 0.009 0.000 2.692 102 D HA 0.108 4.749 4.640 0.001 0.000 0.303 102 D C 0.515 176.827 176.300 0.019 0.000 1.278 102 D CA -0.794 53.215 54.000 0.016 0.000 0.852 102 D CB 0.293 41.099 40.800 0.009 0.000 1.375 102 D HN -0.234 nan 8.370 nan 0.000 0.453 103 L N 0.014 121.247 121.223 0.018 0.000 2.156 103 L HA -0.069 4.271 4.340 0.001 0.000 0.208 103 L C 2.292 179.161 176.870 -0.002 0.000 1.095 103 L CA 1.580 56.425 54.840 0.008 0.000 0.770 103 L CB -0.480 41.582 42.059 0.004 0.000 0.914 103 L HN 0.605 nan 8.230 nan 0.000 0.439 104 S N -1.615 114.085 115.700 0.000 0.000 2.447 104 S HA -0.206 4.265 4.470 0.001 0.000 0.233 104 S C 2.022 176.620 174.600 -0.003 0.000 1.006 104 S CA 1.587 59.785 58.200 -0.002 0.000 0.957 104 S CB -0.477 62.722 63.200 -0.001 0.000 0.773 104 S HN 0.452 nan 8.310 nan 0.000 0.507 105 T N 1.668 116.222 114.554 -0.001 0.000 2.985 105 T HA 0.112 4.463 4.350 0.001 0.000 0.266 105 T C 1.584 176.281 174.700 -0.005 0.000 1.076 105 T CA 0.986 63.085 62.100 -0.002 0.000 1.135 105 T CB -0.699 68.170 68.868 0.001 0.000 0.890 105 T HN 0.714 nan 8.240 nan 0.000 0.480 106 I N -1.802 118.763 120.570 -0.008 0.000 3.793 106 I HA 0.368 4.539 4.170 0.001 0.000 0.315 106 I C 2.161 178.264 176.117 -0.024 0.000 1.275 106 I CA 0.175 61.465 61.300 -0.017 0.000 1.214 106 I CB -0.316 37.669 38.000 -0.026 0.000 1.018 106 I HN 0.112 nan 8.210 nan 0.000 0.439 107 E N 2.757 122.946 120.200 -0.019 0.000 2.118 107 E HA -0.176 4.175 4.350 0.001 0.000 0.195 107 E C -0.531 176.059 176.600 -0.015 0.000 0.992 107 E CA 1.672 58.061 56.400 -0.019 0.000 0.804 107 E CB -0.917 28.775 29.700 -0.013 0.000 0.741 107 E HN 0.411 nan 8.360 nan 0.000 0.458 108 P HA -0.110 nan 4.420 nan 0.000 0.226 108 P C 1.058 178.352 177.300 -0.010 0.000 1.146 108 P CA 0.855 63.950 63.100 -0.008 0.000 0.773 108 P CB -0.142 31.555 31.700 -0.005 0.000 0.772 109 L N -0.109 121.104 121.223 -0.016 0.000 2.551 109 L HA -0.075 4.266 4.340 0.001 0.000 0.228 109 L C 2.253 179.112 176.870 -0.020 0.000 1.153 109 L CA 0.910 55.739 54.840 -0.019 0.000 0.851 109 L CB -0.846 41.196 42.059 -0.029 0.000 0.959 109 L HN 0.137 nan 8.230 nan 0.000 0.451 110 K N -0.221 120.168 120.400 -0.019 0.000 2.365 110 K HA -0.098 4.223 4.320 0.001 0.000 0.199 110 K C 1.598 178.193 176.600 -0.008 0.000 1.045 110 K CA 0.778 57.056 56.287 -0.015 0.000 0.962 110 K CB 0.020 32.511 32.500 -0.015 0.000 0.759 110 K HN 0.119 nan 8.250 nan 0.000 0.469 111 K N 0.944 121.341 120.400 -0.005 0.000 2.426 111 K HA 0.142 4.462 4.320 0.001 0.000 0.193 111 K C 0.281 176.882 176.600 0.002 0.000 1.028 111 K CA 0.161 56.448 56.287 -0.001 0.000 1.047 111 K CB 0.239 32.739 32.500 0.000 0.000 0.821 111 K HN 0.246 nan 8.250 nan 0.000 0.513 112 L N 2.190 123.413 121.223 0.000 0.000 2.375 112 L HA 0.093 4.433 4.340 0.001 0.000 0.276 112 L C 1.134 178.006 176.870 0.004 0.000 1.162 112 L CA -0.131 54.712 54.840 0.004 0.000 0.991 112 L CB 0.156 42.217 42.059 0.003 0.000 1.315 112 L HN 0.077 nan 8.230 nan 0.000 0.431 113 E N 0.853 121.058 120.200 0.007 0.000 2.219 113 E HA -0.196 4.154 4.350 0.001 0.000 0.198 113 E C 0.935 177.540 176.600 0.010 0.000 0.998 113 E CA 1.068 57.473 56.400 0.008 0.000 0.818 113 E CB 0.148 29.854 29.700 0.010 0.000 0.741 113 E HN 0.615 nan 8.360 nan 0.000 0.477 114 N N 0.406 119.114 118.700 0.013 0.000 2.236 114 N HA 0.027 4.768 4.740 0.001 0.000 0.196 114 N C -0.150 175.365 175.510 0.008 0.000 1.114 114 N CA -0.077 52.983 53.050 0.017 0.000 0.859 114 N CB 0.331 38.835 38.487 0.027 0.000 0.982 114 N HN 0.072 nan 8.380 nan 0.000 0.493 115 L N 1.889 123.111 121.223 -0.001 0.000 2.534 115 L HA 0.006 4.347 4.340 0.001 0.000 0.271 115 L C 1.353 178.202 176.870 -0.034 0.000 1.178 115 L CA 0.712 55.540 54.840 -0.021 0.000 0.907 115 L CB 0.580 42.626 42.059 -0.021 0.000 1.164 115 L HN 0.022 nan 8.230 nan 0.000 0.482 116 K N 2.097 122.447 120.400 -0.084 0.000 2.387 116 K HA 0.188 4.509 4.320 0.001 0.000 0.197 116 K C 0.006 176.570 176.600 -0.059 0.000 1.127 116 K CA 0.113 56.357 56.287 -0.071 0.000 0.950 116 K CB 0.519 32.954 32.500 -0.108 0.000 1.017 116 K HN 0.537 nan 8.250 nan 0.000 0.519 117 S N 0.919 116.510 115.700 -0.182 0.000 2.672 117 S HA 0.504 4.975 4.470 0.001 0.000 0.291 117 S C -1.935 172.630 174.600 -0.058 0.000 1.145 117 S CA -0.851 57.287 58.200 -0.104 0.000 1.013 117 S CB 1.126 64.154 63.200 -0.287 0.000 1.017 117 S HN 0.243 nan 8.310 nan 0.000 0.487 118 L N 4.609 125.816 121.223 -0.028 0.000 2.385 118 L HA 0.699 5.039 4.340 0.001 0.000 0.273 118 L C -1.386 175.452 176.870 -0.054 0.000 0.990 118 L CA -0.120 54.694 54.840 -0.043 0.000 0.821 118 L CB 1.901 43.901 42.059 -0.098 0.000 1.279 118 L HN 0.582 nan 8.230 nan 0.000 0.412 119 D N 5.706 126.085 120.400 -0.034 0.000 2.256 119 D HA 0.441 5.082 4.640 0.001 0.000 0.246 119 D C -0.083 176.153 176.300 -0.107 0.000 1.042 119 D CA -0.073 53.854 54.000 -0.122 0.000 0.841 119 D CB 2.477 43.300 40.800 0.040 0.000 1.223 119 D HN 0.572 nan 8.370 nan 0.000 0.470 120 L N 1.876 122.966 121.223 -0.222 0.000 3.431 120 L HA 0.248 4.589 4.340 0.001 0.000 0.316 120 L C 0.001 176.828 176.870 -0.072 0.000 1.305 120 L CA -0.414 54.378 54.840 -0.081 0.000 0.995 120 L CB 0.150 42.208 42.059 -0.003 0.000 1.411 120 L HN 0.242 nan 8.230 nan 0.000 0.610 121 F N 1.742 121.718 119.950 0.043 0.000 2.629 121 F HA -0.055 4.472 4.527 0.001 0.000 0.377 121 F C 1.381 177.173 175.800 -0.012 0.000 1.101 121 F CA 0.639 58.647 58.000 0.013 0.000 1.301 121 F CB 0.137 39.156 39.000 0.031 0.000 1.062 121 F HN 0.284 nan 8.300 nan 0.000 0.583 122 N N -0.414 118.380 118.700 0.157 0.000 2.828 122 N HA -0.214 4.527 4.740 0.001 0.000 0.248 122 N C -0.807 174.718 175.510 0.024 0.000 1.044 122 N CA 0.623 53.715 53.050 0.071 0.000 0.851 122 N CB -1.618 36.919 38.487 0.083 0.000 1.136 122 N HN 0.424 nan 8.380 nan 0.000 0.572 123 C N 0.882 120.180 119.300 -0.005 0.000 2.398 123 C HA 0.194 4.655 4.460 0.001 0.000 0.364 123 C C 2.218 177.170 174.990 -0.064 0.000 1.219 123 C CA -0.767 58.236 59.018 -0.024 0.000 2.312 123 C CB 1.461 29.191 27.740 -0.017 0.000 2.428 123 C HN 0.292 nan 8.230 nan 0.000 0.564 124 E N 0.410 120.583 120.200 -0.045 0.000 2.085 124 E HA -0.195 4.156 4.350 0.001 0.000 0.194 124 E C 2.013 178.567 176.600 -0.077 0.000 0.994 124 E CA 1.332 57.701 56.400 -0.052 0.000 0.801 124 E CB -0.005 29.678 29.700 -0.028 0.000 0.743 124 E HN 0.631 nan 8.360 nan 0.000 0.453 125 V N 1.234 121.112 119.914 -0.061 0.000 2.453 125 V HA -0.274 3.847 4.120 0.001 0.000 0.252 125 V C 1.970 177.961 176.094 -0.171 0.000 1.068 125 V CA 2.380 64.658 62.300 -0.036 0.000 1.070 125 V CB -0.570 31.278 31.823 0.042 0.000 0.664 125 V HN 0.331 nan 8.190 nan 0.000 0.461 126 T N 0.772 115.080 114.554 -0.411 0.000 2.897 126 T HA -0.146 4.204 4.350 0.001 0.000 0.271 126 T C 1.503 175.887 174.700 -0.527 0.000 1.084 126 T CA 1.536 63.097 62.100 -0.898 0.000 1.123 126 T CB -0.466 68.043 68.868 -0.597 0.000 0.865 126 T HN 0.589 nan 8.240 nan 0.000 0.496 127 N N 0.784 119.337 118.700 -0.244 0.000 2.515 127 N HA 0.049 4.789 4.740 0.001 0.000 0.185 127 N C 0.063 175.535 175.510 -0.063 0.000 1.109 127 N CA 0.118 53.092 53.050 -0.125 0.000 0.903 127 N CB -0.247 38.195 38.487 -0.076 0.000 0.969 127 N HN 0.280 nan 8.380 nan 0.000 0.450 128 L N 2.128 123.329 121.223 -0.037 0.000 2.453 128 L HA 0.033 4.374 4.340 0.001 0.000 0.272 128 L C 0.294 177.206 176.870 0.070 0.000 1.182 128 L CA -0.114 54.752 54.840 0.043 0.000 0.858 128 L CB -0.038 42.085 42.059 0.107 0.000 1.120 128 L HN -0.025 nan 8.230 nan 0.000 0.474 129 N N 3.626 122.356 118.700 0.049 0.000 2.293 129 N HA -0.061 4.680 4.740 0.001 0.000 0.253 129 N C 0.052 175.606 175.510 0.073 0.000 1.248 129 N CA 0.410 53.490 53.050 0.050 0.000 0.845 129 N CB -0.049 38.457 38.487 0.032 0.000 1.073 129 N HN 0.509 nan 8.380 nan 0.000 0.464 130 D N -0.010 120.434 120.400 0.073 0.000 2.751 130 D HA -0.286 4.355 4.640 0.001 0.000 0.233 130 D C 0.697 177.049 176.300 0.086 0.000 1.149 130 D CA 0.426 54.465 54.000 0.066 0.000 0.682 130 D CB -1.378 39.445 40.800 0.038 0.000 1.068 130 D HN 0.687 nan 8.370 nan 0.000 0.429 131 Y N 1.061 121.359 120.300 -0.003 0.000 2.097 131 Y HA -0.261 4.290 4.550 0.001 0.000 0.282 131 Y C 2.341 178.232 175.900 -0.014 0.000 1.152 131 Y CA 2.272 60.362 58.100 -0.017 0.000 1.136 131 Y CB -0.120 38.323 38.460 -0.029 0.000 0.975 131 Y HN 0.056 nan 8.280 nan 0.000 0.498 132 R N 0.182 120.506 120.500 -0.294 0.000 2.073 132 R HA -0.183 4.158 4.340 0.001 0.000 0.234 132 R C 2.369 178.653 176.300 -0.027 0.000 1.134 132 R CA 1.641 57.569 56.100 -0.286 0.000 0.952 132 R CB -0.590 29.716 30.300 0.010 0.000 0.850 132 R HN 0.526 nan 8.270 nan 0.000 0.433 133 E N 0.863 121.076 120.200 0.022 0.000 2.070 133 E HA -0.219 4.132 4.350 0.001 0.000 0.197 133 E C 1.626 178.238 176.600 0.021 0.000 1.004 133 E CA 1.322 57.751 56.400 0.049 0.000 0.805 133 E CB 0.060 29.775 29.700 0.025 0.000 0.744 133 E HN 0.265 nan 8.360 nan 0.000 0.451 134 N N 0.061 118.741 118.700 -0.033 0.000 2.120 134 N HA -0.134 4.606 4.740 0.001 0.000 0.188 134 N C 1.929 177.382 175.510 -0.095 0.000 1.024 134 N CA 1.203 54.226 53.050 -0.044 0.000 0.852 134 N CB -0.319 38.153 38.487 -0.024 0.000 1.003 134 N HN 0.074 nan 8.380 nan 0.000 0.424 135 V N 0.615 120.394 119.914 -0.225 0.000 2.427 135 V HA -0.148 3.973 4.120 0.001 0.000 0.248 135 V C 1.852 177.757 176.094 -0.316 0.000 1.051 135 V CA 1.245 63.348 62.300 -0.330 0.000 1.048 135 V CB -0.678 30.803 31.823 -0.569 0.000 0.666 135 V HN 0.144 nan 8.190 nan 0.000 0.456 136 F N 0.201 120.057 119.950 -0.156 0.000 2.234 136 F HA -0.103 4.424 4.527 0.001 0.000 0.299 136 F C 2.420 178.171 175.800 -0.082 0.000 1.087 136 F CA 1.402 59.334 58.000 -0.113 0.000 1.340 136 F CB -0.216 38.716 39.000 -0.114 0.000 1.031 136 F HN 0.016 nan 8.300 nan 0.000 0.500 137 K N -0.072 120.379 120.400 0.085 0.000 2.097 137 K HA -0.159 4.162 4.320 0.001 0.000 0.205 137 K C 1.966 178.571 176.600 0.008 0.000 1.050 137 K CA 1.031 57.340 56.287 0.036 0.000 0.938 137 K CB -0.367 32.143 32.500 0.017 0.000 0.718 137 K HN 0.184 nan 8.250 nan 0.000 0.442 138 L N 0.673 121.883 121.223 -0.022 0.000 2.072 138 L HA -0.031 4.309 4.340 0.001 0.000 0.205 138 L C 0.494 177.342 176.870 -0.036 0.000 1.079 138 L CA 1.460 56.279 54.840 -0.035 0.000 0.752 138 L CB 0.201 42.226 42.059 -0.056 0.000 0.906 138 L HN 0.014 nan 8.230 nan 0.000 0.436 139 L N 0.990 122.181 121.223 -0.053 0.000 2.502 139 L HA 0.327 4.668 4.340 0.001 0.000 0.247 139 L C -1.672 175.203 176.870 0.008 0.000 1.180 139 L CA -1.115 53.697 54.840 -0.046 0.000 0.956 139 L CB 0.727 42.727 42.059 -0.098 0.000 1.282 139 L HN -0.047 nan 8.230 nan 0.000 0.470 140 P HA -0.179 nan 4.420 nan 0.000 0.230 140 P C 1.083 178.418 177.300 0.059 0.000 1.158 140 P CA 0.873 64.010 63.100 0.062 0.000 0.769 140 P CB 0.309 32.027 31.700 0.030 0.000 0.807 141 Q N -0.376 119.446 119.800 0.037 0.000 2.389 141 Q HA 0.019 4.360 4.340 0.001 0.000 0.204 141 Q C 0.865 176.891 176.000 0.043 0.000 0.944 141 Q CA 0.236 56.056 55.803 0.029 0.000 0.908 141 Q CB -0.797 27.949 28.738 0.012 0.000 1.002 141 Q HN 0.298 nan 8.270 nan 0.000 0.493 142 L N 2.203 123.466 121.223 0.066 0.000 2.485 142 L HA 0.010 4.350 4.340 0.001 0.000 0.275 142 L C 0.812 177.799 176.870 0.194 0.000 1.207 142 L CA 0.450 55.344 54.840 0.090 0.000 0.855 142 L CB 0.885 42.943 42.059 -0.002 0.000 1.114 142 L HN 0.195 nan 8.230 nan 0.000 0.485 143 T N 1.406 116.037 114.554 0.128 0.000 3.045 143 T HA 0.077 4.427 4.350 0.001 0.000 0.239 143 T C -0.247 174.417 174.700 -0.059 0.000 1.008 143 T CA 0.590 62.693 62.100 0.004 0.000 1.143 143 T CB 0.032 68.865 68.868 -0.060 0.000 0.894 143 T HN 0.274 nan 8.240 nan 0.000 0.451 144 Y N 1.037 121.438 120.300 0.168 0.000 2.335 144 Y HA 0.641 5.191 4.550 0.001 0.000 0.338 144 Y C -0.687 175.272 175.900 0.099 0.000 0.977 144 Y CA -1.433 56.766 58.100 0.165 0.000 1.114 144 Y CB 1.432 39.935 38.460 0.071 0.000 1.182 144 Y HN 0.030 nan 8.280 nan 0.000 0.463 145 L N 4.443 125.832 121.223 0.277 0.000 2.356 145 L HA 0.514 4.855 4.340 0.001 0.000 0.277 145 L C -0.531 176.397 176.870 0.096 0.000 0.996 145 L CA -0.526 54.319 54.840 0.008 0.000 0.822 145 L CB 1.192 43.045 42.059 -0.342 0.000 1.256 145 L HN 0.709 nan 8.230 nan 0.000 0.413 146 D N 4.517 124.877 120.400 -0.066 0.000 2.708 146 D HA -0.192 4.449 4.640 0.001 0.000 0.236 146 D C 1.097 177.569 176.300 0.287 0.000 1.146 146 D CA 1.626 55.460 54.000 -0.277 0.000 0.662 146 D CB -1.124 39.408 40.800 -0.448 0.000 1.059 146 D HN 1.281 nan 8.370 nan 0.000 0.428 147 G N -1.587 107.420 108.800 0.346 0.000 2.217 147 G HA2 -0.353 3.607 3.960 0.001 0.000 0.246 147 G HA3 -0.353 3.607 3.960 0.001 0.000 0.246 147 G C 0.076 175.165 174.900 0.315 0.000 0.990 147 G CA 0.327 45.634 45.100 0.344 0.000 0.627 147 G HN 0.476 nan 8.290 nan 0.000 0.522 148 Y N 0.885 121.402 120.300 0.361 0.000 2.393 148 Y HA 0.679 5.229 4.550 0.001 0.000 0.341 148 Y C 0.421 176.451 175.900 0.217 0.000 0.988 148 Y CA -0.374 57.914 58.100 0.315 0.000 1.078 148 Y CB 1.992 40.570 38.460 0.197 0.000 1.203 148 Y HN 0.219 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.472 120.400 0.120 0.000 6.856 149 D HA 0.000 4.641 4.640 0.001 0.000 0.175 149 D CA 0.000 53.903 54.000 -0.162 0.000 0.868 149 D CB 0.000 40.633 40.800 -0.278 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683