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 1mk4_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMDIRTITSS DYEMVTSVLN EWWGGRQLKE KLPRLFFEHF QDTSFITSEH DATA SEQUENCE NSMTGFLIGF QSQSDPETAY IHFSGVHPDF RKMQIGKQLY DVFIETVKQR DATA SEQUENCE GCTRVKCVTS PVNKVSIAYH TKLGFDIEKG TKTVNGISVF ANYDGPGQDR DATA SEQUENCE VLFVKNI 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.165 175.328 -0.271 0.000 0.993 0 H CA 0.000 55.846 56.048 -0.337 0.000 1.023 0 H CB 0.000 29.602 29.762 -0.267 0.000 1.292 1 M N 0.928 120.434 119.600 -0.158 0.000 2.465 1 M HA 0.541 5.021 4.480 -0.000 0.000 0.284 1 M C -2.495 173.658 176.300 -0.245 0.000 1.212 1 M CA -0.189 54.998 55.300 -0.188 0.000 0.910 1 M CB 2.756 35.314 32.600 -0.070 0.000 1.725 1 M HN 0.801 nan 8.290 nan 0.000 0.477 2 D N 1.387 121.671 120.400 -0.193 0.000 2.609 2 D HA 0.776 5.416 4.640 -0.000 0.000 0.239 2 D C -1.399 174.874 176.300 -0.044 0.000 1.229 2 D CA -0.444 53.476 54.000 -0.132 0.000 0.808 2 D CB 1.481 42.176 40.800 -0.175 0.000 1.448 2 D HN 0.818 nan 8.370 nan 0.000 0.433 3 I N -0.161 120.409 120.570 0.001 0.000 2.533 3 I HA 0.591 4.761 4.170 -0.000 0.000 0.290 3 I C -0.478 175.722 176.117 0.139 0.000 1.056 3 I CA -0.915 60.427 61.300 0.071 0.000 1.057 3 I CB 1.933 39.946 38.000 0.022 0.000 1.240 3 I HN 0.520 nan 8.210 nan 0.000 0.423 4 R N 2.020 122.657 120.500 0.228 0.000 2.799 4 R HA 0.682 5.021 4.340 -0.000 0.000 0.270 4 R C -0.874 175.604 176.300 0.297 0.000 1.010 4 R CA -0.809 55.433 56.100 0.237 0.000 0.916 4 R CB 1.454 31.833 30.300 0.133 0.000 1.228 4 R HN 0.571 nan 8.270 nan 0.000 0.469 5 T N -0.218 114.432 114.554 0.159 0.000 2.868 5 T HA 0.371 4.721 4.350 -0.000 0.000 0.292 5 T C 1.088 175.777 174.700 -0.018 0.000 1.028 5 T CA -0.867 61.181 62.100 -0.086 0.000 1.059 5 T CB 0.423 69.216 68.868 -0.125 0.000 0.991 5 T HN 0.578 nan 8.240 nan 0.000 0.531 6 I N -0.212 120.319 120.570 -0.066 0.000 2.886 6 I HA 0.664 4.834 4.170 -0.000 0.000 0.299 6 I C 0.333 176.482 176.117 0.054 0.000 1.044 6 I CA -0.880 60.439 61.300 0.031 0.000 1.310 6 I CB 1.156 39.159 38.000 0.006 0.000 1.441 6 I HN 0.922 nan 8.210 nan 0.000 0.578 7 T N -0.365 114.263 114.554 0.122 0.000 2.887 7 T HA 0.256 4.606 4.350 -0.000 0.000 0.292 7 T C 0.626 175.433 174.700 0.178 0.000 1.087 7 T CA -0.166 61.996 62.100 0.104 0.000 1.009 7 T CB 1.454 70.365 68.868 0.071 0.000 1.203 7 T HN 0.694 nan 8.240 nan 0.000 0.518 8 S N 0.420 116.185 115.700 0.107 0.000 2.383 8 S HA -0.135 4.335 4.470 -0.000 0.000 0.229 8 S C 2.044 176.687 174.600 0.072 0.000 1.030 8 S CA 2.004 60.260 58.200 0.092 0.000 1.002 8 S CB -1.077 62.117 63.200 -0.010 0.000 0.829 8 S HN 0.941 nan 8.310 nan 0.000 0.467 9 S N 0.416 116.151 115.700 0.059 0.000 2.547 9 S HA -0.012 4.458 4.470 -0.000 0.000 0.235 9 S C 1.027 175.660 174.600 0.054 0.000 0.980 9 S CA 0.789 59.013 58.200 0.040 0.000 0.941 9 S CB -0.329 62.889 63.200 0.030 0.000 0.763 9 S HN 0.479 nan 8.310 nan 0.000 0.532 10 D N 0.122 120.591 120.400 0.115 0.000 2.355 10 D HA 0.064 4.704 4.640 -0.000 0.000 0.218 10 D C 1.132 177.430 176.300 -0.003 0.000 1.004 10 D CA 0.180 54.252 54.000 0.121 0.000 0.880 10 D CB -0.275 40.673 40.800 0.248 0.000 0.911 10 D HN 0.458 nan 8.370 nan 0.000 0.528 11 Y N 2.403 122.497 120.300 -0.345 0.000 2.081 11 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 11 Y C 1.954 177.562 175.900 -0.487 0.000 1.163 11 Y CA 1.913 59.523 58.100 -0.816 0.000 1.135 11 Y CB -0.048 37.986 38.460 -0.710 0.000 0.970 11 Y HN -0.143 nan 8.280 nan 0.000 0.498 12 E N -0.192 119.851 120.200 -0.262 0.000 2.049 12 E HA -0.290 4.060 4.350 -0.000 0.000 0.198 12 E C 2.445 178.878 176.600 -0.278 0.000 1.007 12 E CA 1.921 58.165 56.400 -0.259 0.000 0.809 12 E CB -0.642 28.994 29.700 -0.107 0.000 0.749 12 E HN 0.637 nan 8.360 nan 0.000 0.450 13 M N 0.086 119.571 119.600 -0.192 0.000 2.080 13 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 13 M C 1.893 178.038 176.300 -0.258 0.000 1.068 13 M CA 1.523 56.730 55.300 -0.156 0.000 1.109 13 M CB 0.003 32.567 32.600 -0.061 0.000 1.342 13 M HN 0.068 nan 8.290 nan 0.000 0.405 14 V N 0.490 120.210 119.914 -0.323 0.000 2.307 14 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 14 V C 2.583 178.319 176.094 -0.597 0.000 1.045 14 V CA 2.265 64.260 62.300 -0.509 0.000 1.024 14 V CB -1.483 30.100 31.823 -0.400 0.000 0.651 14 V HN 0.736 nan 8.190 nan 0.000 0.449 15 T N -2.538 111.637 114.554 -0.632 0.000 2.881 15 T HA -0.165 4.185 4.350 -0.000 0.000 0.270 15 T C 1.929 176.390 174.700 -0.399 0.000 1.068 15 T CA 1.603 63.350 62.100 -0.588 0.000 1.131 15 T CB -0.417 67.946 68.868 -0.841 0.000 0.871 15 T HN 0.382 nan 8.240 nan 0.000 0.479 16 S N 1.563 117.052 115.700 -0.352 0.000 2.382 16 S HA -0.064 4.406 4.470 -0.000 0.000 0.228 16 S C 2.298 176.760 174.600 -0.230 0.000 1.027 16 S CA 1.287 59.346 58.200 -0.236 0.000 0.991 16 S CB -0.583 62.509 63.200 -0.180 0.000 0.823 16 S HN 0.704 nan 8.310 nan 0.000 0.469 17 V N 0.273 119.965 119.914 -0.370 0.000 3.141 17 V HA 0.091 4.211 4.120 -0.000 0.000 0.265 17 V C 1.599 177.596 176.094 -0.162 0.000 1.126 17 V CA 1.098 63.070 62.300 -0.547 0.000 1.141 17 V CB -1.086 29.856 31.823 -1.468 0.000 0.743 17 V HN 0.421 nan 8.190 nan 0.000 0.492 18 L N 0.803 121.989 121.223 -0.062 0.000 2.353 18 L HA -0.052 4.288 4.340 -0.000 0.000 0.220 18 L C 2.056 179.007 176.870 0.136 0.000 1.133 18 L CA 1.820 56.697 54.840 0.063 0.000 0.798 18 L CB -0.724 41.226 42.059 -0.181 0.000 0.922 18 L HN 0.502 nan 8.230 nan 0.000 0.445 19 N N -1.043 117.703 118.700 0.077 0.000 2.220 19 N HA -0.005 4.735 4.740 -0.000 0.000 0.195 19 N C 0.969 176.567 175.510 0.147 0.000 1.123 19 N CA 0.027 53.134 53.050 0.095 0.000 0.874 19 N CB 0.554 39.054 38.487 0.021 0.000 0.995 19 N HN 0.373 nan 8.380 nan 0.000 0.498 20 E N -0.850 119.450 120.200 0.166 0.000 2.453 20 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 20 E C 0.435 177.254 176.600 0.366 0.000 0.897 20 E CA -0.009 56.514 56.400 0.206 0.000 1.063 20 E CB 0.246 30.038 29.700 0.153 0.000 1.080 20 E HN 0.348 nan 8.360 nan 0.000 0.512 21 W N -0.114 121.224 121.300 0.064 0.000 3.114 21 W HA 0.167 4.827 4.660 -0.000 0.000 0.279 21 W C 0.447 176.695 176.519 -0.452 0.000 1.277 21 W CA -0.572 56.584 57.345 -0.316 0.000 1.630 21 W CB 0.028 29.086 29.460 -0.670 0.000 1.087 21 W HN 0.096 nan 8.180 nan 0.000 0.637 22 W N 1.293 122.721 121.300 0.214 0.000 2.385 22 W HA 0.400 5.060 4.660 -0.000 0.000 0.393 22 W C 1.167 177.732 176.519 0.076 0.000 0.720 22 W CA 0.013 57.432 57.345 0.123 0.000 2.575 22 W CB -0.363 29.167 29.460 0.117 0.000 1.693 22 W HN 0.138 nan 8.180 nan 0.000 0.767 23 G N 0.683 109.572 108.800 0.148 0.000 2.187 23 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 23 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 23 G C 1.114 176.084 174.900 0.116 0.000 1.000 23 G CA 0.489 45.650 45.100 0.103 0.000 0.718 23 G HN 0.983 nan 8.290 nan 0.000 0.519 24 G N -1.855 107.035 108.800 0.150 0.000 2.162 24 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 24 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 24 G C 0.424 175.392 174.900 0.114 0.000 0.976 24 G CA 0.765 45.937 45.100 0.120 0.000 0.655 24 G HN 0.959 nan 8.290 nan 0.000 0.533 25 R N 0.824 121.411 120.500 0.146 0.000 2.254 25 R HA 0.333 4.673 4.340 -0.000 0.000 0.318 25 R C 0.590 176.951 176.300 0.103 0.000 1.031 25 R CA -0.425 55.744 56.100 0.114 0.000 0.905 25 R CB 0.659 31.031 30.300 0.120 0.000 1.050 25 R HN 0.575 nan 8.270 nan 0.000 0.456 26 Q N 2.976 122.812 119.800 0.060 0.000 2.274 26 Q HA 0.122 4.462 4.340 -0.000 0.000 0.280 26 Q C -0.022 175.979 176.000 0.002 0.000 1.047 26 Q CA 0.251 56.071 55.803 0.029 0.000 0.907 26 Q CB 0.596 29.345 28.738 0.018 0.000 1.171 26 Q HN 0.319 nan 8.270 nan 0.000 0.381 27 L N 2.725 123.922 121.223 -0.043 0.000 2.350 27 L HA 0.122 4.462 4.340 -0.000 0.000 0.275 27 L C 1.251 178.092 176.870 -0.049 0.000 1.099 27 L CA -0.477 54.311 54.840 -0.087 0.000 0.808 27 L CB 0.618 42.550 42.059 -0.212 0.000 1.149 27 L HN 0.605 nan 8.230 nan 0.000 0.442 28 K N 1.719 122.104 120.400 -0.025 0.000 2.007 28 K HA -0.039 4.281 4.320 -0.000 0.000 0.206 28 K C 0.414 177.018 176.600 0.006 0.000 1.047 28 K CA 1.183 57.469 56.287 -0.001 0.000 0.937 28 K CB 0.124 32.633 32.500 0.015 0.000 0.718 28 K HN 0.415 nan 8.250 nan 0.000 0.438 29 E N 1.990 122.202 120.200 0.020 0.000 2.415 29 E HA -0.011 4.339 4.350 -0.000 0.000 0.263 29 E C -0.200 176.388 176.600 -0.019 0.000 0.995 29 E CA 0.315 56.745 56.400 0.050 0.000 0.915 29 E CB 0.759 30.532 29.700 0.121 0.000 0.951 29 E HN 0.141 nan 8.360 nan 0.000 0.449 30 K N 2.085 122.486 120.400 0.001 0.000 2.280 30 K HA 0.514 4.834 4.320 -0.000 0.000 0.234 30 K C -0.363 176.231 176.600 -0.010 0.000 1.028 30 K CA -0.975 55.286 56.287 -0.043 0.000 0.882 30 K CB 1.167 33.677 32.500 0.018 0.000 1.194 30 K HN 0.356 nan 8.250 nan 0.000 0.458 31 L N 3.547 124.770 121.223 0.000 0.000 2.366 31 L HA 0.319 4.659 4.340 -0.000 0.000 0.266 31 L C -2.240 174.895 176.870 0.442 0.000 1.010 31 L CA -1.977 52.970 54.840 0.179 0.000 0.879 31 L CB 1.606 43.691 42.059 0.044 0.000 1.228 31 L HN 0.263 nan 8.230 nan 0.000 0.439 32 P HA 0.045 nan 4.420 nan 0.000 0.267 32 P C 0.409 177.960 177.300 0.419 0.000 1.200 32 P CA -0.369 62.958 63.100 0.379 0.000 0.772 32 P CB 0.766 32.631 31.700 0.274 0.000 0.855 33 R N 2.908 123.416 120.500 0.014 0.000 2.159 33 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 33 R C 1.786 178.113 176.300 0.045 0.000 1.131 33 R CA 1.584 57.503 56.100 -0.300 0.000 0.982 33 R CB -1.716 28.196 30.300 -0.647 0.000 0.868 33 R HN 0.508 nan 8.270 nan 0.000 0.453 34 L N -2.129 119.109 121.223 0.026 0.000 2.129 34 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 34 L C 1.777 178.666 176.870 0.031 0.000 1.087 34 L CA 1.768 56.600 54.840 -0.014 0.000 0.757 34 L CB -1.018 40.965 42.059 -0.127 0.000 0.896 34 L HN -0.038 nan 8.230 nan 0.000 0.434 35 F N -0.520 119.634 119.950 0.339 0.000 2.186 35 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 35 F C 1.954 177.871 175.800 0.195 0.000 1.090 35 F CA 1.265 59.500 58.000 0.392 0.000 1.307 35 F CB -0.712 38.482 39.000 0.323 0.000 1.019 35 F HN 0.010 nan 8.300 nan 0.000 0.489 36 F N -0.092 120.017 119.950 0.266 0.000 2.661 36 F HA -0.034 4.493 4.527 -0.000 0.000 0.298 36 F C 2.054 177.827 175.800 -0.043 0.000 1.137 36 F CA 0.680 58.758 58.000 0.130 0.000 1.454 36 F CB -0.358 38.723 39.000 0.135 0.000 1.103 36 F HN -0.029 nan 8.300 nan 0.000 0.577 37 E N -1.435 118.747 120.200 -0.029 0.000 2.290 37 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 37 E C 1.351 177.564 176.600 -0.645 0.000 0.948 37 E CA 0.657 56.833 56.400 -0.373 0.000 0.895 37 E CB -0.021 29.335 29.700 -0.573 0.000 0.865 37 E HN 0.473 nan 8.360 nan 0.000 0.486 38 H N -1.681 117.228 119.070 -0.268 0.000 2.986 38 H HA 0.204 4.760 4.556 -0.000 0.000 0.267 38 H C 0.059 174.919 175.328 -0.780 0.000 1.072 38 H CA 0.150 55.843 56.048 -0.592 0.000 1.202 38 H CB 0.525 29.749 29.762 -0.897 0.000 1.535 38 H HN 0.016 nan 8.280 nan 0.000 0.522 39 F N 0.993 121.019 119.950 0.126 0.000 2.790 39 F HA 0.269 4.796 4.527 -0.000 0.000 0.371 39 F C 1.596 177.443 175.800 0.079 0.000 1.293 39 F CA -0.401 57.696 58.000 0.163 0.000 1.205 39 F CB 0.462 39.653 39.000 0.319 0.000 1.047 39 F HN -0.094 nan 8.300 nan 0.000 0.510 40 Q N 0.154 120.010 119.800 0.093 0.000 2.084 40 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 40 Q C 0.964 176.913 176.000 -0.086 0.000 0.978 40 Q CA 1.688 57.488 55.803 -0.005 0.000 0.844 40 Q CB -0.044 28.680 28.738 -0.022 0.000 0.898 40 Q HN 0.348 nan 8.270 nan 0.000 0.426 41 D N 0.141 120.524 120.400 -0.028 0.000 2.350 41 D HA -0.072 4.568 4.640 -0.000 0.000 0.216 41 D C 1.207 177.435 176.300 -0.121 0.000 0.968 41 D CA 1.333 55.295 54.000 -0.063 0.000 0.894 41 D CB 0.106 40.920 40.800 0.023 0.000 0.909 41 D HN 0.371 nan 8.370 nan 0.000 0.520 42 T N -3.126 111.391 114.554 -0.062 0.000 3.288 42 T HA 0.334 4.684 4.350 -0.000 0.000 0.293 42 T C 0.266 175.020 174.700 0.089 0.000 1.008 42 T CA -0.539 61.606 62.100 0.075 0.000 0.929 42 T CB 0.388 69.411 68.868 0.259 0.000 1.152 42 T HN -0.262 nan 8.240 nan 0.000 0.517 43 S N 0.776 116.236 115.700 -0.400 0.000 2.521 43 S HA 0.828 5.298 4.470 -0.000 0.000 0.295 43 S C -1.352 172.886 174.600 -0.602 0.000 1.098 43 S CA -0.640 57.430 58.200 -0.216 0.000 0.999 43 S CB 1.150 64.316 63.200 -0.057 0.000 1.034 43 S HN 0.383 nan 8.310 nan 0.000 0.483 44 F N 1.460 121.514 119.950 0.174 0.000 2.629 44 F HA 0.654 5.181 4.527 -0.000 0.000 0.316 44 F C -0.288 175.632 175.800 0.201 0.000 1.081 44 F CA -1.012 57.087 58.000 0.165 0.000 0.954 44 F CB 1.354 40.447 39.000 0.155 0.000 1.337 44 F HN 0.415 nan 8.300 nan 0.000 0.474 45 I N 1.700 122.497 120.570 0.378 0.000 2.499 45 I HA 0.555 4.725 4.170 -0.000 0.000 0.288 45 I C -0.927 175.331 176.117 0.235 0.000 1.048 45 I CA -0.266 61.220 61.300 0.310 0.000 1.062 45 I CB 1.710 39.853 38.000 0.239 0.000 1.238 45 I HN 0.745 nan 8.210 nan 0.000 0.426 46 T N 3.108 117.777 114.554 0.191 0.000 2.925 46 T HA 0.816 5.166 4.350 -0.000 0.000 0.285 46 T C -0.229 174.493 174.700 0.037 0.000 1.021 46 T CA -0.499 61.651 62.100 0.084 0.000 1.042 46 T CB 1.647 70.533 68.868 0.030 0.000 1.037 46 T HN 0.746 nan 8.240 nan 0.000 0.481 47 S N 0.527 116.213 115.700 -0.024 0.000 2.588 47 S HA 0.631 5.101 4.470 -0.000 0.000 0.269 47 S C -1.687 172.867 174.600 -0.076 0.000 1.157 47 S CA -1.108 57.063 58.200 -0.047 0.000 0.824 47 S CB 1.772 64.982 63.200 0.018 0.000 1.126 47 S HN 0.833 nan 8.310 nan 0.000 0.464 48 E N 0.884 121.061 120.200 -0.038 0.000 2.244 48 E HA 0.380 4.730 4.350 -0.000 0.000 0.260 48 E C -1.213 175.496 176.600 0.182 0.000 0.884 48 E CA -0.744 55.678 56.400 0.036 0.000 0.777 48 E CB 0.672 30.420 29.700 0.079 0.000 1.197 48 E HN 0.747 nan 8.360 nan 0.000 0.416 49 H N 2.715 122.002 119.070 0.362 0.000 2.756 49 H HA -0.195 4.361 4.556 -0.000 0.000 0.315 49 H C -0.300 175.140 175.328 0.187 0.000 1.210 49 H CA 1.054 57.269 56.048 0.279 0.000 1.150 49 H CB -1.497 28.313 29.762 0.081 0.000 1.463 49 H HN 0.935 nan 8.280 nan 0.000 0.427 50 N N -1.247 117.608 118.700 0.258 0.000 2.741 50 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 50 N C -0.559 175.030 175.510 0.131 0.000 1.115 50 N CA 0.862 54.010 53.050 0.164 0.000 0.724 50 N CB -0.455 38.128 38.487 0.160 0.000 1.090 50 N HN 0.395 nan 8.380 nan 0.000 0.558 51 S N 0.582 116.355 115.700 0.121 0.000 2.659 51 S HA 0.459 4.929 4.470 -0.000 0.000 0.312 51 S C -0.132 174.507 174.600 0.065 0.000 1.114 51 S CA -0.676 57.586 58.200 0.103 0.000 1.063 51 S CB 1.160 64.422 63.200 0.102 0.000 0.996 51 S HN 0.284 nan 8.310 nan 0.000 0.478 52 M N 5.010 124.686 119.600 0.127 0.000 2.260 52 M HA 0.089 4.569 4.480 -0.000 0.000 0.348 52 M C 1.133 177.504 176.300 0.117 0.000 1.342 52 M CA 0.914 56.316 55.300 0.172 0.000 1.040 52 M CB 0.535 33.309 32.600 0.290 0.000 1.810 52 M HN 0.844 nan 8.290 nan 0.000 0.453 53 T N 0.837 115.351 114.554 -0.066 0.000 2.985 53 T HA 0.547 4.897 4.350 -0.000 0.000 0.254 53 T C 0.475 175.061 174.700 -0.189 0.000 1.021 53 T CA 0.118 61.947 62.100 -0.452 0.000 0.957 53 T CB 0.378 68.680 68.868 -0.942 0.000 1.047 53 T HN 0.825 nan 8.240 nan 0.000 0.511 54 G N 1.008 109.928 108.800 0.200 0.000 2.466 54 G HA2 0.517 4.477 3.960 -0.000 0.000 0.291 54 G HA3 0.517 4.477 3.960 -0.000 0.000 0.291 54 G C -1.941 173.247 174.900 0.480 0.000 1.460 54 G CA -0.865 44.435 45.100 0.332 0.000 0.791 54 G HN 0.588 nan 8.290 nan 0.000 0.505 55 F N -1.234 118.916 119.950 0.333 0.000 2.686 55 F HA 0.900 5.427 4.527 -0.000 0.000 0.311 55 F C -1.723 174.229 175.800 0.253 0.000 1.128 55 F CA -1.488 56.674 58.000 0.271 0.000 0.946 55 F CB 2.009 41.154 39.000 0.243 0.000 1.336 55 F HN 0.654 nan 8.300 nan 0.000 0.457 56 L N 3.313 124.737 121.223 0.335 0.000 2.493 56 L HA 0.674 5.014 4.340 -0.000 0.000 0.265 56 L C -2.006 174.993 176.870 0.216 0.000 0.954 56 L CA -0.720 54.220 54.840 0.167 0.000 0.844 56 L CB 1.790 43.911 42.059 0.104 0.000 1.302 56 L HN 0.674 nan 8.230 nan 0.000 0.405 57 I N 4.122 124.773 120.570 0.134 0.000 2.406 57 I HA 0.807 4.977 4.170 -0.000 0.000 0.290 57 I C 0.466 176.585 176.117 0.004 0.000 0.999 57 I CA -0.326 61.026 61.300 0.086 0.000 1.124 57 I CB 0.861 38.888 38.000 0.045 0.000 1.289 57 I HN 0.752 nan 8.210 nan 0.000 0.441 58 G N 5.544 114.408 108.800 0.106 0.000 2.645 58 G HA2 0.813 4.773 3.960 -0.000 0.000 0.292 58 G HA3 0.813 4.773 3.960 -0.000 0.000 0.292 58 G C -1.678 173.437 174.900 0.358 0.000 1.415 58 G CA -0.506 44.608 45.100 0.024 0.000 0.785 58 G HN 0.454 nan 8.290 nan 0.000 0.483 59 F N -2.415 117.739 119.950 0.340 0.000 2.817 59 F HA 0.756 5.283 4.527 -0.000 0.000 0.317 59 F C -0.850 175.092 175.800 0.238 0.000 1.168 59 F CA -1.361 56.756 58.000 0.195 0.000 0.911 59 F CB 1.686 40.467 39.000 -0.366 0.000 1.337 59 F HN 0.650 nan 8.300 nan 0.000 0.464 60 Q N 1.517 121.598 119.800 0.468 0.000 2.243 60 Q HA 0.468 4.808 4.340 -0.000 0.000 0.252 60 Q C -0.304 175.957 176.000 0.435 0.000 0.909 60 Q CA -0.657 55.338 55.803 0.320 0.000 0.922 60 Q CB 1.660 30.523 28.738 0.209 0.000 1.215 60 Q HN 0.905 nan 8.270 nan 0.000 0.427 61 S N 2.457 118.352 115.700 0.326 0.000 2.560 61 S HA -0.005 4.465 4.470 -0.000 0.000 0.284 61 S C 0.674 175.390 174.600 0.194 0.000 1.327 61 S CA 0.125 58.502 58.200 0.295 0.000 1.055 61 S CB 0.754 64.074 63.200 0.199 0.000 0.868 61 S HN 0.817 nan 8.310 nan 0.000 0.506 62 Q N 2.286 122.172 119.800 0.143 0.000 2.259 62 Q HA -0.001 4.339 4.340 -0.000 0.000 0.201 62 Q C 2.132 178.170 176.000 0.065 0.000 0.938 62 Q CA 1.087 56.946 55.803 0.093 0.000 0.872 62 Q CB -0.106 28.669 28.738 0.061 0.000 0.971 62 Q HN 0.918 nan 8.270 nan 0.000 0.494 63 S N 0.110 115.844 115.700 0.057 0.000 2.496 63 S HA -0.027 4.443 4.470 -0.000 0.000 0.224 63 S C 0.468 175.098 174.600 0.051 0.000 0.996 63 S CA 0.516 58.741 58.200 0.042 0.000 0.927 63 S CB 0.235 63.452 63.200 0.028 0.000 0.774 63 S HN 0.120 nan 8.310 nan 0.000 0.524 64 D N 1.343 121.785 120.400 0.069 0.000 2.656 64 D HA 0.421 5.061 4.640 -0.000 0.000 0.303 64 D C -2.298 174.051 176.300 0.082 0.000 1.199 64 D CA -2.314 51.727 54.000 0.070 0.000 0.797 64 D CB 1.067 41.911 40.800 0.074 0.000 1.170 64 D HN -0.073 nan 8.370 nan 0.000 0.509 65 P HA -0.188 nan 4.420 nan 0.000 0.218 65 P C 0.681 178.022 177.300 0.068 0.000 1.150 65 P CA 1.213 64.357 63.100 0.075 0.000 0.841 65 P CB 0.267 32.002 31.700 0.058 0.000 0.784 66 E N -1.757 118.478 120.200 0.059 0.000 2.478 66 E HA -0.005 4.345 4.350 -0.000 0.000 0.198 66 E C 0.095 176.731 176.600 0.060 0.000 1.046 66 E CA 0.541 56.971 56.400 0.049 0.000 0.870 66 E CB -0.260 29.464 29.700 0.041 0.000 0.818 66 E HN 0.252 nan 8.360 nan 0.000 0.527 67 T N 0.928 115.531 114.554 0.083 0.000 2.824 67 T HA 0.547 4.897 4.350 -0.000 0.000 0.280 67 T C -0.451 174.327 174.700 0.131 0.000 0.995 67 T CA -0.633 61.530 62.100 0.105 0.000 1.009 67 T CB 1.645 70.584 68.868 0.118 0.000 0.955 67 T HN 0.046 nan 8.240 nan 0.000 0.452 68 A N 2.783 125.688 122.820 0.142 0.000 2.337 68 A HA 0.777 5.097 4.320 -0.000 0.000 0.331 68 A C -1.587 176.122 177.584 0.208 0.000 1.137 68 A CA -0.668 51.477 52.037 0.180 0.000 0.807 68 A CB 0.920 20.013 19.000 0.155 0.000 1.250 68 A HN 0.842 nan 8.150 nan 0.000 0.468 69 Y N 1.352 121.584 120.300 -0.113 0.000 2.361 69 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 69 Y C -0.864 174.732 175.900 -0.506 0.000 0.965 69 Y CA -0.745 57.139 58.100 -0.360 0.000 1.091 69 Y CB 1.426 39.477 38.460 -0.682 0.000 1.182 69 Y HN 0.559 nan 8.280 nan 0.000 0.450 70 I N 6.434 126.457 120.570 -0.911 0.000 2.312 70 I HA 0.134 4.304 4.170 -0.000 0.000 0.290 70 I C 0.988 176.633 176.117 -0.788 0.000 1.008 70 I CA -0.138 60.626 61.300 -0.894 0.000 1.226 70 I CB 1.054 38.495 38.000 -0.931 0.000 1.371 70 I HN 0.834 nan 8.210 nan 0.000 0.468 71 H N 6.831 125.621 119.070 -0.466 0.000 2.399 71 H HA 0.165 4.721 4.556 -0.000 0.000 0.300 71 H C -0.660 174.662 175.328 -0.010 0.000 1.048 71 H CA 0.687 56.661 56.048 -0.123 0.000 1.370 71 H CB 0.855 30.630 29.762 0.022 0.000 1.428 71 H HN 0.462 nan 8.280 nan 0.000 0.534 72 F N 0.750 120.494 119.950 -0.343 0.000 2.635 72 F HA 0.321 4.848 4.527 -0.000 0.000 0.314 72 F C -1.295 174.391 175.800 -0.191 0.000 1.119 72 F CA -0.437 57.383 58.000 -0.301 0.000 1.000 72 F CB 1.761 40.549 39.000 -0.353 0.000 1.278 72 F HN 0.090 nan 8.300 nan 0.000 0.446 73 S N 2.888 118.433 115.700 -0.259 0.000 2.579 73 S HA 1.004 5.474 4.470 -0.000 0.000 0.272 73 S C -0.941 173.410 174.600 -0.416 0.000 1.141 73 S CA -0.355 57.644 58.200 -0.335 0.000 0.843 73 S CB 1.866 64.984 63.200 -0.137 0.000 1.122 73 S HN 1.387 nan 8.310 nan 0.000 0.468 74 G N -0.054 108.395 108.800 -0.586 0.000 2.720 74 G HA2 0.618 4.578 3.960 -0.000 0.000 0.295 74 G HA3 0.618 4.578 3.960 -0.000 0.000 0.295 74 G C -1.923 172.961 174.900 -0.027 0.000 1.437 74 G CA -0.667 44.368 45.100 -0.108 0.000 0.886 74 G HN 1.081 nan 8.290 nan 0.000 0.509 75 V N 0.695 120.509 119.914 -0.166 0.000 2.656 75 V HA 0.386 4.506 4.120 -0.000 0.000 0.307 75 V C -0.011 175.552 176.094 -0.885 0.000 1.051 75 V CA -0.960 61.117 62.300 -0.371 0.000 0.893 75 V CB 1.685 33.334 31.823 -0.290 0.000 0.999 75 V HN 0.989 nan 8.190 nan 0.000 0.426 76 H N 6.330 124.556 119.070 -1.406 0.000 3.001 76 H HA 0.053 4.609 4.556 -0.000 0.000 0.334 76 H C -1.763 173.131 175.328 -0.723 0.000 1.034 76 H CA -0.315 54.758 56.048 -1.624 0.000 1.420 76 H CB 1.289 30.511 29.762 -0.900 0.000 1.405 76 H HN 0.391 nan 8.280 nan 0.000 0.593 77 P HA -0.199 nan 4.420 nan 0.000 0.217 77 P C 0.604 177.845 177.300 -0.097 0.000 1.151 77 P CA 1.577 64.451 63.100 -0.377 0.000 0.849 77 P CB 0.252 31.718 31.700 -0.390 0.000 0.787 78 D N -2.242 118.267 120.400 0.182 0.000 2.363 78 D HA 0.025 4.665 4.640 -0.000 0.000 0.226 78 D C 0.236 176.346 176.300 -0.318 0.000 1.020 78 D CA 0.685 54.661 54.000 -0.040 0.000 0.892 78 D CB -0.202 40.547 40.800 -0.084 0.000 0.900 78 D HN 0.200 nan 8.370 nan 0.000 0.531 79 F N 1.250 121.138 119.950 -0.103 0.000 2.492 79 F HA 0.293 4.820 4.527 -0.000 0.000 0.327 79 F C 0.836 176.550 175.800 -0.143 0.000 1.079 79 F CA -1.489 56.433 58.000 -0.130 0.000 0.967 79 F CB 0.877 39.786 39.000 -0.152 0.000 1.169 79 F HN -0.292 nan 8.300 nan 0.000 0.472 80 R N 2.931 123.447 120.500 0.028 0.000 2.404 80 R HA 0.064 4.404 4.340 -0.000 0.000 0.315 80 R C 0.798 177.082 176.300 -0.027 0.000 1.032 80 R CA -0.115 55.971 56.100 -0.024 0.000 0.992 80 R CB -0.116 30.167 30.300 -0.027 0.000 0.959 80 R HN 0.912 nan 8.270 nan 0.000 0.428 81 K N 2.401 122.752 120.400 -0.081 0.000 2.052 81 K HA -0.278 4.042 4.320 -0.000 0.000 0.215 81 K C 1.560 178.131 176.600 -0.048 0.000 1.053 81 K CA 2.224 58.432 56.287 -0.131 0.000 0.934 81 K CB -0.067 32.318 32.500 -0.192 0.000 0.717 81 K HN 0.536 nan 8.250 nan 0.000 0.450 82 M N 1.596 121.200 119.600 0.006 0.000 2.086 82 M HA -0.203 4.277 4.480 -0.000 0.000 0.261 82 M C 2.212 178.515 176.300 0.006 0.000 1.067 82 M CA 1.792 57.117 55.300 0.042 0.000 1.116 82 M CB -0.486 32.104 32.600 -0.016 0.000 1.348 82 M HN 0.314 nan 8.290 nan 0.000 0.407 83 Q N -0.397 119.401 119.800 -0.004 0.000 1.993 83 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 83 Q C 1.861 177.865 176.000 0.006 0.000 0.984 83 Q CA 1.978 57.781 55.803 -0.000 0.000 0.837 83 Q CB -0.170 28.576 28.738 0.013 0.000 0.902 83 Q HN 0.494 nan 8.270 nan 0.000 0.423 84 I N 0.603 121.177 120.570 0.008 0.000 2.252 84 I HA -0.137 4.033 4.170 -0.000 0.000 0.245 84 I C 2.452 178.571 176.117 0.004 0.000 1.102 84 I CA 1.499 62.792 61.300 -0.011 0.000 1.385 84 I CB -1.772 36.195 38.000 -0.055 0.000 1.064 84 I HN 0.424 nan 8.210 nan 0.000 0.414 85 G N 0.812 109.612 108.800 0.000 0.000 2.440 85 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 85 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 85 G C 1.826 176.784 174.900 0.096 0.000 1.154 85 G CA 0.868 45.996 45.100 0.047 0.000 0.767 85 G HN 0.349 nan 8.290 nan 0.000 0.552 86 K N 0.043 120.457 120.400 0.023 0.000 2.097 86 K HA -0.106 4.214 4.320 -0.000 0.000 0.206 86 K C 2.631 179.259 176.600 0.047 0.000 1.049 86 K CA 1.357 57.632 56.287 -0.019 0.000 0.933 86 K CB -0.168 32.294 32.500 -0.064 0.000 0.717 86 K HN 0.398 nan 8.250 nan 0.000 0.442 87 Q N 0.373 120.193 119.800 0.032 0.000 2.084 87 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 87 Q C 2.252 178.267 176.000 0.024 0.000 0.978 87 Q CA 1.498 57.309 55.803 0.014 0.000 0.844 87 Q CB -0.087 28.648 28.738 -0.004 0.000 0.898 87 Q HN 0.322 nan 8.270 nan 0.000 0.426 88 L N -0.777 120.494 121.223 0.080 0.000 2.017 88 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 88 L C 2.243 179.204 176.870 0.152 0.000 1.073 88 L CA 1.210 56.109 54.840 0.098 0.000 0.745 88 L CB -0.471 41.691 42.059 0.172 0.000 0.894 88 L HN 0.225 nan 8.230 nan 0.000 0.432 89 Y N 0.279 120.596 120.300 0.029 0.000 2.224 89 Y HA -0.248 4.302 4.550 -0.000 0.000 0.289 89 Y C 2.467 178.421 175.900 0.091 0.000 1.146 89 Y CA 1.168 59.319 58.100 0.084 0.000 1.182 89 Y CB -0.483 38.023 38.460 0.077 0.000 0.983 89 Y HN 0.229 nan 8.280 nan 0.000 0.524 90 D N -0.838 119.659 120.400 0.163 0.000 2.117 90 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 90 D C 2.371 178.661 176.300 -0.016 0.000 0.987 90 D CA 1.271 55.307 54.000 0.059 0.000 0.829 90 D CB -0.389 40.420 40.800 0.015 0.000 0.961 90 D HN 0.146 nan 8.370 nan 0.000 0.460 91 V N 0.746 120.596 119.914 -0.108 0.000 2.427 91 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 91 V C 2.101 178.016 176.094 -0.299 0.000 1.051 91 V CA 1.003 63.131 62.300 -0.286 0.000 1.048 91 V CB -0.521 30.976 31.823 -0.543 0.000 0.666 91 V HN 0.090 nan 8.190 nan 0.000 0.456 92 F N 0.708 120.467 119.950 -0.318 0.000 2.102 92 F HA -0.173 4.354 4.527 -0.000 0.000 0.298 92 F C 2.113 177.912 175.800 -0.003 0.000 1.105 92 F CA 1.737 59.703 58.000 -0.056 0.000 1.239 92 F CB -0.199 38.787 39.000 -0.023 0.000 0.991 92 F HN 0.045 nan 8.300 nan 0.000 0.474 93 I N 0.203 120.820 120.570 0.078 0.000 2.226 93 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 93 I C 2.295 178.359 176.117 -0.089 0.000 1.100 93 I CA 1.277 62.571 61.300 -0.010 0.000 1.374 93 I CB -0.517 37.524 38.000 0.069 0.000 1.057 93 I HN 0.137 nan 8.210 nan 0.000 0.413 94 E N 0.370 120.529 120.200 -0.069 0.000 2.106 94 E HA -0.145 4.205 4.350 -0.000 0.000 0.192 94 E C 2.238 178.797 176.600 -0.069 0.000 0.984 94 E CA 1.447 57.810 56.400 -0.062 0.000 0.806 94 E CB -0.458 29.211 29.700 -0.051 0.000 0.750 94 E HN 0.454 nan 8.360 nan 0.000 0.458 95 T N 1.220 115.722 114.554 -0.087 0.000 2.737 95 T HA -0.106 4.244 4.350 -0.000 0.000 0.265 95 T C 2.129 176.763 174.700 -0.111 0.000 1.038 95 T CA 1.724 63.799 62.100 -0.041 0.000 1.144 95 T CB -0.256 68.674 68.868 0.103 0.000 0.866 95 T HN 0.216 nan 8.240 nan 0.000 0.434 96 V N -0.037 119.719 119.914 -0.264 0.000 2.809 96 V HA 0.082 4.202 4.120 -0.000 0.000 0.256 96 V C 2.061 178.084 176.094 -0.118 0.000 1.080 96 V CA 1.123 63.277 62.300 -0.243 0.000 1.102 96 V CB -0.705 30.858 31.823 -0.434 0.000 0.705 96 V HN 0.319 nan 8.190 nan 0.000 0.475 97 K N 0.375 120.717 120.400 -0.098 0.000 2.148 97 K HA -0.112 4.208 4.320 -0.000 0.000 0.204 97 K C 2.236 178.817 176.600 -0.032 0.000 1.050 97 K CA 1.805 58.061 56.287 -0.052 0.000 0.942 97 K CB -0.198 32.275 32.500 -0.044 0.000 0.724 97 K HN 0.604 nan 8.250 nan 0.000 0.446 98 Q N -0.105 119.677 119.800 -0.031 0.000 2.472 98 Q HA -0.026 4.314 4.340 -0.000 0.000 0.208 98 Q C 1.084 177.082 176.000 -0.004 0.000 0.958 98 Q CA 0.591 56.387 55.803 -0.012 0.000 0.932 98 Q CB 0.270 29.006 28.738 -0.004 0.000 1.007 98 Q HN 0.184 nan 8.270 nan 0.000 0.508 99 R N -0.994 119.500 120.500 -0.010 0.000 2.397 99 R HA 0.155 4.495 4.340 -0.000 0.000 0.241 99 R C 0.763 177.070 176.300 0.011 0.000 0.914 99 R CA 0.510 56.614 56.100 0.006 0.000 1.071 99 R CB 0.953 31.259 30.300 0.010 0.000 1.116 99 R HN 0.281 nan 8.270 nan 0.000 0.524 100 G N 0.706 109.508 108.800 0.003 0.000 2.176 100 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.232 100 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.232 100 G C 0.212 175.118 174.900 0.010 0.000 0.986 100 G CA -0.352 44.753 45.100 0.009 0.000 0.643 100 G HN 0.313 nan 8.290 nan 0.000 0.522 101 C N 1.580 120.881 119.300 0.001 0.000 2.593 101 C HA 0.604 5.064 4.460 -0.000 0.000 0.409 101 C C 1.892 176.882 174.990 0.001 0.000 1.304 101 C CA 0.792 59.814 59.018 0.008 0.000 2.007 101 C CB 0.670 28.408 27.740 -0.004 0.000 2.614 101 C HN 0.759 nan 8.230 nan 0.000 0.585 102 T N -1.027 113.534 114.554 0.012 0.000 3.040 102 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 102 T C 0.180 174.882 174.700 0.003 0.000 1.005 102 T CA -0.354 61.748 62.100 0.003 0.000 0.906 102 T CB 0.058 68.930 68.868 0.007 0.000 1.082 102 T HN 0.902 nan 8.240 nan 0.000 0.531 103 R N -0.511 120.000 120.500 0.019 0.000 2.692 103 R HA 0.740 5.080 4.340 -0.000 0.000 0.269 103 R C -2.377 173.961 176.300 0.064 0.000 1.030 103 R CA -0.946 55.167 56.100 0.021 0.000 0.882 103 R CB 1.471 31.792 30.300 0.034 0.000 1.250 103 R HN -0.005 nan 8.270 nan 0.000 0.465 104 V N 1.536 121.495 119.914 0.074 0.000 2.656 104 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 104 V C -0.552 175.704 176.094 0.269 0.000 1.051 104 V CA -0.826 61.584 62.300 0.183 0.000 0.893 104 V CB 2.047 34.012 31.823 0.237 0.000 0.999 104 V HN 0.710 nan 8.190 nan 0.000 0.426 105 K N 2.485 123.021 120.400 0.228 0.000 2.400 105 K HA 0.944 5.264 4.320 -0.000 0.000 0.246 105 K C -1.075 175.465 176.600 -0.100 0.000 0.995 105 K CA -0.499 55.907 56.287 0.198 0.000 0.840 105 K CB 2.233 34.870 32.500 0.228 0.000 1.293 105 K HN 0.980 nan 8.250 nan 0.000 0.445 106 C N -1.862 117.357 119.300 -0.135 0.000 3.216 106 C HA 0.759 5.219 4.460 -0.000 0.000 0.346 106 C C -0.961 173.952 174.990 -0.129 0.000 1.384 106 C CA -0.996 57.770 59.018 -0.419 0.000 1.208 106 C CB 0.171 27.606 27.740 -0.507 0.000 1.483 106 C HN 0.755 nan 8.230 nan 0.000 0.453 107 V N -2.043 117.803 119.914 -0.113 0.000 3.181 107 V HA 1.006 5.126 4.120 -0.000 0.000 0.308 107 V C -0.647 175.420 176.094 -0.045 0.000 1.214 107 V CA 0.119 62.353 62.300 -0.111 0.000 1.053 107 V CB 1.322 33.120 31.823 -0.042 0.000 1.069 107 V HN 1.714 nan 8.190 nan 0.000 0.441 108 T N -0.038 114.465 114.554 -0.085 0.000 2.711 108 T HA 0.531 4.881 4.350 -0.000 0.000 0.302 108 T C -0.820 173.865 174.700 -0.024 0.000 1.373 108 T CA 0.317 62.422 62.100 0.008 0.000 1.000 108 T CB 1.819 70.780 68.868 0.154 0.000 1.483 108 T HN 1.694 nan 8.240 nan 0.000 0.499 109 S N 0.817 116.526 115.700 0.016 0.000 2.586 109 S HA 0.456 4.926 4.470 -0.000 0.000 0.274 109 S C -1.768 172.840 174.600 0.014 0.000 1.281 109 S CA -1.302 56.908 58.200 0.017 0.000 1.035 109 S CB 0.950 64.168 63.200 0.031 0.000 0.962 109 S HN 0.499 nan 8.310 nan 0.000 0.512 110 P HA -0.065 nan 4.420 nan 0.000 0.222 110 P C 1.104 178.420 177.300 0.027 0.000 1.147 110 P CA 0.816 63.921 63.100 0.008 0.000 0.790 110 P CB -0.109 31.595 31.700 0.007 0.000 0.780 111 V N -4.692 115.240 119.914 0.031 0.000 3.649 111 V HA 0.194 4.314 4.120 -0.000 0.000 0.275 111 V C 0.896 177.015 176.094 0.042 0.000 1.281 111 V CA 0.354 62.675 62.300 0.034 0.000 1.143 111 V CB -1.126 30.715 31.823 0.030 0.000 0.892 111 V HN -0.011 nan 8.190 nan 0.000 0.441 112 N N 2.044 120.775 118.700 0.052 0.000 2.968 112 N HA 0.191 4.931 4.740 -0.000 0.000 0.271 112 N C 0.981 176.538 175.510 0.079 0.000 1.174 112 N CA 0.157 53.244 53.050 0.062 0.000 1.096 112 N CB 0.441 38.969 38.487 0.068 0.000 1.403 112 N HN 0.509 nan 8.380 nan 0.000 0.522 113 K N 0.460 120.897 120.400 0.061 0.000 2.209 113 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 113 K C 1.526 178.161 176.600 0.058 0.000 1.048 113 K CA 0.829 57.154 56.287 0.062 0.000 0.940 113 K CB 0.303 32.828 32.500 0.042 0.000 0.729 113 K HN 0.202 nan 8.250 nan 0.000 0.451 114 V N 0.753 120.691 119.914 0.040 0.000 2.295 114 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 114 V C 2.415 178.524 176.094 0.025 0.000 1.049 114 V CA 2.092 64.400 62.300 0.013 0.000 1.024 114 V CB -0.383 31.432 31.823 -0.013 0.000 0.648 114 V HN 0.358 nan 8.190 nan 0.000 0.447 115 S N -0.634 115.105 115.700 0.063 0.000 2.371 115 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 115 S C 1.926 176.660 174.600 0.223 0.000 1.029 115 S CA 1.286 59.566 58.200 0.134 0.000 0.978 115 S CB -0.329 62.985 63.200 0.190 0.000 0.833 115 S HN 0.500 nan 8.310 nan 0.000 0.466 116 I N 1.670 122.393 120.570 0.255 0.000 2.208 116 I HA -0.179 3.991 4.170 -0.000 0.000 0.245 116 I C 2.783 178.978 176.117 0.131 0.000 1.097 116 I CA 1.188 62.677 61.300 0.316 0.000 1.363 116 I CB -0.511 37.643 38.000 0.257 0.000 1.051 116 I HN 0.381 nan 8.210 nan 0.000 0.413 117 A N 0.175 123.040 122.820 0.074 0.000 1.873 117 A HA -0.276 4.044 4.320 -0.000 0.000 0.215 117 A C 2.298 179.852 177.584 -0.050 0.000 1.186 117 A CA 1.493 53.541 52.037 0.018 0.000 0.616 117 A CB -1.082 17.927 19.000 0.015 0.000 0.823 117 A HN 0.497 nan 8.150 nan 0.000 0.442 118 Y N 0.477 120.641 120.300 -0.226 0.000 2.081 118 Y HA -0.304 4.246 4.550 -0.000 0.000 0.280 118 Y C 2.566 178.143 175.900 -0.539 0.000 1.163 118 Y CA 2.425 60.284 58.100 -0.402 0.000 1.135 118 Y CB -0.460 37.682 38.460 -0.531 0.000 0.970 118 Y HN 0.498 nan 8.280 nan 0.000 0.498 119 H N -1.446 117.324 119.070 -0.500 0.000 2.389 119 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 119 H C 2.132 177.257 175.328 -0.339 0.000 1.081 119 H CA 1.766 57.353 56.048 -0.769 0.000 1.345 119 H CB -0.483 28.291 29.762 -1.647 0.000 1.393 119 H HN 0.369 nan 8.280 nan 0.000 0.520 120 T N 0.936 115.420 114.554 -0.117 0.000 2.777 120 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 120 T C 2.096 176.767 174.700 -0.048 0.000 1.040 120 T CA 1.416 63.521 62.100 0.010 0.000 1.141 120 T CB 0.048 68.945 68.868 0.048 0.000 0.868 120 T HN 0.134 nan 8.240 nan 0.000 0.444 121 K N 1.410 121.727 120.400 -0.139 0.000 2.097 121 K HA 0.085 4.405 4.320 -0.000 0.000 0.206 121 K C 1.756 178.244 176.600 -0.187 0.000 1.049 121 K CA 1.148 57.338 56.287 -0.160 0.000 0.933 121 K CB -0.671 31.706 32.500 -0.204 0.000 0.717 121 K HN 0.316 nan 8.250 nan 0.000 0.442 122 L N -0.826 120.241 121.223 -0.260 0.000 2.610 122 L HA 0.116 4.456 4.340 -0.000 0.000 0.232 122 L C 1.028 177.871 176.870 -0.045 0.000 1.149 122 L CA 0.593 55.320 54.840 -0.189 0.000 0.872 122 L CB -0.301 41.592 42.059 -0.276 0.000 0.992 122 L HN 0.618 nan 8.230 nan 0.000 0.447 123 G N -0.845 107.947 108.800 -0.014 0.000 2.159 123 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.227 123 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.227 123 G C 0.100 174.984 174.900 -0.026 0.000 0.986 123 G CA -0.585 44.491 45.100 -0.040 0.000 0.651 123 G HN 0.137 nan 8.290 nan 0.000 0.523 124 F N 2.069 122.000 119.950 -0.031 0.000 2.471 124 F HA 0.466 4.993 4.527 -0.000 0.000 0.353 124 F C 0.967 176.828 175.800 0.102 0.000 1.113 124 F CA -0.215 57.811 58.000 0.044 0.000 1.262 124 F CB 0.648 39.665 39.000 0.027 0.000 1.146 124 F HN -0.019 nan 8.300 nan 0.000 0.578 125 D N 2.098 122.672 120.400 0.290 0.000 2.437 125 D HA 0.495 5.135 4.640 -0.000 0.000 0.259 125 D C -0.294 176.190 176.300 0.305 0.000 1.118 125 D CA -0.150 53.985 54.000 0.225 0.000 1.017 125 D CB 1.783 42.661 40.800 0.131 0.000 1.120 125 D HN 0.220 nan 8.370 nan 0.000 0.541 126 I N 0.696 121.385 120.570 0.198 0.000 2.433 126 I HA 0.134 4.304 4.170 -0.000 0.000 0.292 126 I C 0.371 176.542 176.117 0.090 0.000 1.001 126 I CA -0.669 60.701 61.300 0.116 0.000 1.119 126 I CB 1.754 39.789 38.000 0.059 0.000 1.289 126 I HN 0.042 nan 8.210 nan 0.000 0.438 127 E N 4.993 125.244 120.200 0.086 0.000 2.354 127 E HA 0.120 4.470 4.350 -0.000 0.000 0.269 127 E C -0.419 176.317 176.600 0.227 0.000 1.036 127 E CA -0.563 55.937 56.400 0.167 0.000 0.876 127 E CB 1.187 30.994 29.700 0.178 0.000 1.009 127 E HN 0.331 nan 8.360 nan 0.000 0.416 128 K N 1.863 122.345 120.400 0.137 0.000 2.378 128 K HA 0.132 4.452 4.320 -0.000 0.000 0.288 128 K C 0.122 176.585 176.600 -0.228 0.000 1.057 128 K CA -0.186 56.100 56.287 -0.002 0.000 0.971 128 K CB 0.442 32.934 32.500 -0.014 0.000 0.975 128 K HN 0.615 nan 8.250 nan 0.000 0.475 129 G N 1.120 109.634 108.800 -0.478 0.000 2.773 129 G HA2 0.046 4.006 3.960 -0.000 0.000 0.186 129 G HA3 0.046 4.006 3.960 -0.000 0.000 0.186 129 G C 0.598 175.148 174.900 -0.584 0.000 1.411 129 G CA 0.052 44.460 45.100 -1.153 0.000 1.054 129 G HN 0.642 nan 8.290 nan 0.000 0.579 130 T N -2.598 111.675 114.554 -0.467 0.000 3.001 130 T HA 0.297 4.647 4.350 -0.000 0.000 0.251 130 T C 0.594 175.207 174.700 -0.145 0.000 1.040 130 T CA 0.360 62.317 62.100 -0.239 0.000 0.985 130 T CB -0.087 68.675 68.868 -0.177 0.000 1.011 130 T HN 0.669 nan 8.240 nan 0.000 0.509 131 K N 0.130 120.447 120.400 -0.138 0.000 2.439 131 K HA 0.704 5.024 4.320 -0.000 0.000 0.260 131 K C -1.598 174.962 176.600 -0.067 0.000 1.032 131 K CA -0.887 55.353 56.287 -0.078 0.000 0.882 131 K CB 1.668 34.139 32.500 -0.048 0.000 1.420 131 K HN -0.149 nan 8.250 nan 0.000 0.455 132 T N 0.810 115.340 114.554 -0.041 0.000 2.861 132 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 132 T C -1.298 173.393 174.700 -0.015 0.000 1.003 132 T CA -0.712 61.371 62.100 -0.029 0.000 0.977 132 T CB 1.566 70.420 68.868 -0.023 0.000 0.996 132 T HN 0.358 nan 8.240 nan 0.000 0.448 133 V N 4.341 124.249 119.914 -0.009 0.000 2.482 133 V HA 0.376 4.496 4.120 -0.000 0.000 0.295 133 V C -0.059 176.038 176.094 0.004 0.000 1.026 133 V CA -1.096 61.203 62.300 -0.001 0.000 0.856 133 V CB 1.386 33.211 31.823 0.003 0.000 1.001 133 V HN 1.005 nan 8.190 nan 0.000 0.424 134 N N 3.892 122.596 118.700 0.007 0.000 2.721 134 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 134 N C 1.212 176.729 175.510 0.011 0.000 1.072 134 N CA 1.588 54.645 53.050 0.010 0.000 0.710 134 N CB -1.052 37.444 38.487 0.015 0.000 0.993 134 N HN 1.600 nan 8.380 nan 0.000 0.547 135 G N -1.790 107.014 108.800 0.007 0.000 2.179 135 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.260 135 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.260 135 G C -0.029 174.876 174.900 0.009 0.000 0.977 135 G CA 0.467 45.572 45.100 0.007 0.000 0.641 135 G HN 0.421 nan 8.290 nan 0.000 0.533 136 I N 1.254 121.828 120.570 0.007 0.000 2.377 136 I HA 0.507 4.677 4.170 -0.000 0.000 0.293 136 I C 0.854 176.963 176.117 -0.012 0.000 0.987 136 I CA -0.958 60.345 61.300 0.005 0.000 1.185 136 I CB 1.368 39.373 38.000 0.008 0.000 1.341 136 I HN 0.106 nan 8.210 nan 0.000 0.455 137 S N 4.748 120.439 115.700 -0.016 0.000 2.549 137 S HA 0.463 4.933 4.470 -0.000 0.000 0.283 137 S C -0.306 174.275 174.600 -0.031 0.000 1.320 137 S CA -0.233 57.945 58.200 -0.036 0.000 1.058 137 S CB 0.319 63.500 63.200 -0.033 0.000 0.882 137 S HN 0.371 nan 8.310 nan 0.000 0.498 138 V N 4.876 124.758 119.914 -0.052 0.000 2.962 138 V HA 0.512 4.632 4.120 -0.000 0.000 0.313 138 V C -1.168 174.903 176.094 -0.038 0.000 1.099 138 V CA -0.814 61.486 62.300 0.002 0.000 0.971 138 V CB 1.912 33.733 31.823 -0.002 0.000 1.028 138 V HN 0.839 nan 8.190 nan 0.000 0.430 139 F N 2.697 122.586 119.950 -0.102 0.000 2.350 139 F HA 0.638 5.165 4.527 -0.000 0.000 0.365 139 F C 0.893 176.718 175.800 0.042 0.000 1.122 139 F CA -0.553 57.422 58.000 -0.041 0.000 1.139 139 F CB 1.057 39.974 39.000 -0.138 0.000 1.220 139 F HN 0.580 nan 8.300 nan 0.000 0.499 140 A N 4.154 127.045 122.820 0.118 0.000 2.546 140 A HA 0.113 4.433 4.320 -0.000 0.000 0.243 140 A C 0.978 178.658 177.584 0.159 0.000 1.063 140 A CA -0.233 51.867 52.037 0.106 0.000 0.757 140 A CB -0.263 18.764 19.000 0.044 0.000 0.991 140 A HN 0.871 nan 8.150 nan 0.000 0.503 141 N N 0.660 119.441 118.700 0.135 0.000 2.710 141 N HA -0.281 4.459 4.740 -0.000 0.000 0.249 141 N C 0.329 175.936 175.510 0.162 0.000 1.059 141 N CA 1.441 54.565 53.050 0.122 0.000 0.720 141 N CB -1.450 37.083 38.487 0.077 0.000 0.983 141 N HN 0.853 nan 8.380 nan 0.000 0.544 142 Y N 1.025 121.378 120.300 0.088 0.000 2.114 142 Y HA -0.175 4.375 4.550 -0.000 0.000 0.282 142 Y C 1.547 177.480 175.900 0.055 0.000 1.165 142 Y CA 1.839 59.991 58.100 0.086 0.000 1.148 142 Y CB 0.191 38.700 38.460 0.082 0.000 0.972 142 Y HN 0.093 nan 8.280 nan 0.000 0.504 143 D N 0.307 120.771 120.400 0.106 0.000 2.491 143 D HA 0.330 4.970 4.640 -0.000 0.000 0.228 143 D C 0.343 176.658 176.300 0.025 0.000 1.183 143 D CA 0.992 55.008 54.000 0.027 0.000 0.827 143 D CB -0.045 40.818 40.800 0.104 0.000 0.989 143 D HN 0.465 nan 8.370 nan 0.000 0.494 144 G N 1.823 110.635 108.800 0.020 0.000 2.423 144 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.684 144 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.684 144 G C -2.946 171.976 174.900 0.037 0.000 1.309 144 G CA -1.179 43.934 45.100 0.021 0.000 0.950 144 G HN -0.145 nan 8.290 nan 0.000 0.587 145 P HA 0.323 nan 4.420 nan 0.000 0.263 145 P C 1.160 178.482 177.300 0.036 0.000 1.195 145 P CA 1.926 65.046 63.100 0.032 0.000 0.762 145 P CB 0.650 32.364 31.700 0.023 0.000 0.799 146 G N 2.772 111.596 108.800 0.040 0.000 2.168 146 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.263 146 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.263 146 G C 0.279 175.208 174.900 0.049 0.000 0.977 146 G CA -0.124 45.000 45.100 0.040 0.000 0.659 146 G HN 0.578 nan 8.290 nan 0.000 0.533 147 Q N 1.541 121.378 119.800 0.063 0.000 2.842 147 Q HA 0.253 4.592 4.340 -0.000 0.000 0.323 147 Q C -0.300 175.766 176.000 0.110 0.000 1.111 147 Q CA -0.282 55.568 55.803 0.078 0.000 1.047 147 Q CB 0.486 29.271 28.738 0.079 0.000 1.280 147 Q HN 0.516 nan 8.270 nan 0.000 0.475 148 D N 1.476 121.931 120.400 0.092 0.000 2.382 148 D HA 0.190 4.830 4.640 -0.000 0.000 0.240 148 D C 0.327 176.684 176.300 0.095 0.000 1.146 148 D CA 0.307 54.370 54.000 0.105 0.000 0.897 148 D CB 1.082 41.922 40.800 0.065 0.000 1.197 148 D HN -0.020 nan 8.370 nan 0.000 0.432 149 R N 0.404 120.958 120.500 0.091 0.000 2.725 149 R HA 0.460 4.800 4.340 -0.000 0.000 0.277 149 R C -1.126 175.106 176.300 -0.113 0.000 0.987 149 R CA -0.944 55.149 56.100 -0.013 0.000 0.901 149 R CB 1.716 32.011 30.300 -0.008 0.000 1.207 149 R HN 0.149 nan 8.270 nan 0.000 0.463 150 V N 3.674 123.450 119.914 -0.230 0.000 2.407 150 V HA 0.315 4.435 4.120 -0.000 0.000 0.278 150 V C -0.241 175.465 176.094 -0.647 0.000 1.037 150 V CA -0.708 61.361 62.300 -0.386 0.000 0.900 150 V CB 1.374 32.902 31.823 -0.492 0.000 0.983 150 V HN 0.398 nan 8.190 nan 0.000 0.459 151 L N 6.321 127.202 121.223 -0.570 0.000 2.265 151 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 151 L C -0.375 176.226 176.870 -0.448 0.000 1.033 151 L CA 0.297 54.790 54.840 -0.578 0.000 0.814 151 L CB 0.771 42.398 42.059 -0.720 0.000 1.203 151 L HN 0.384 nan 8.230 nan 0.000 0.423 152 F N 3.083 122.954 119.950 -0.131 0.000 2.397 152 F HA 0.715 5.242 4.527 -0.000 0.000 0.331 152 F C 0.311 176.207 175.800 0.160 0.000 1.090 152 F CA -0.763 57.234 58.000 -0.004 0.000 1.065 152 F CB 1.690 40.555 39.000 -0.225 0.000 1.184 152 F HN 0.125 nan 8.300 nan 0.000 0.499 153 V N 3.043 123.261 119.914 0.507 0.000 2.891 153 V HA 0.503 4.623 4.120 -0.000 0.000 0.304 153 V C -1.544 174.649 176.094 0.165 0.000 1.171 153 V CA -0.704 61.790 62.300 0.323 0.000 0.943 153 V CB 2.018 33.938 31.823 0.162 0.000 1.037 153 V HN 0.821 nan 8.190 nan 0.000 0.427 154 K N 4.870 125.216 120.400 -0.090 0.000 2.482 154 K HA 0.533 4.853 4.320 -0.000 0.000 0.251 154 K C -0.962 175.523 176.600 -0.191 0.000 0.936 154 K CA -0.715 55.367 56.287 -0.342 0.000 0.791 154 K CB 1.629 33.488 32.500 -1.068 0.000 1.213 154 K HN 0.759 nan 8.250 nan 0.000 0.428 155 N N 4.579 123.204 118.700 -0.125 0.000 2.520 155 N HA 0.283 5.023 4.740 -0.000 0.000 0.273 155 N C 0.014 175.468 175.510 -0.093 0.000 1.155 155 N CA -0.022 52.983 53.050 -0.074 0.000 0.967 155 N CB 0.751 39.212 38.487 -0.044 0.000 1.092 155 N HN 0.563 nan 8.380 nan 0.000 0.457 156 I N 0.000 120.531 120.570 -0.064 0.000 2.984 156 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 156 I CA 0.000 61.264 61.300 -0.060 0.000 1.566 156 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 156 I HN 0.000 nan 8.210 nan 0.000 0.494