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 2rge_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXXDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH 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 0.000 176.261 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.031 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 T N 1.614 116.117 114.554 -0.085 0.000 2.832 2 T HA 0.315 4.665 4.350 0.000 0.000 0.296 2 T C -0.598 173.938 174.700 -0.273 0.000 0.968 2 T CA -0.168 61.804 62.100 -0.213 0.000 1.107 2 T CB 0.814 69.515 68.868 -0.278 0.000 0.916 2 T HN 0.558 nan 8.240 nan 0.000 0.517 3 E N 2.221 122.229 120.200 -0.321 0.000 2.175 3 E HA 0.323 4.673 4.350 0.000 0.000 0.278 3 E C -1.394 174.978 176.600 -0.380 0.000 0.969 3 E CA -0.704 55.557 56.400 -0.232 0.000 0.796 3 E CB 0.719 30.348 29.700 -0.117 0.000 1.104 3 E HN 0.570 nan 8.360 nan 0.000 0.395 4 Y N 2.777 123.067 120.300 -0.016 0.000 2.328 4 Y HA 0.286 4.836 4.550 -0.000 0.000 0.333 4 Y C -0.204 175.684 175.900 -0.021 0.000 0.958 4 Y CA -0.845 57.245 58.100 -0.016 0.000 1.167 4 Y CB 1.541 39.992 38.460 -0.015 0.000 1.151 4 Y HN 0.249 nan 8.280 nan 0.000 0.470 5 K N 5.532 125.983 120.400 0.086 0.000 2.263 5 K HA 0.443 4.763 4.320 0.000 0.000 0.282 5 K C -0.973 175.603 176.600 -0.039 0.000 1.089 5 K CA -0.162 56.134 56.287 0.015 0.000 0.907 5 K CB 0.585 33.072 32.500 -0.022 0.000 1.148 5 K HN 0.561 nan 8.250 nan 0.000 0.470 6 L N 2.776 123.987 121.223 -0.020 0.000 2.334 6 L HA 0.579 4.919 4.340 0.000 0.000 0.275 6 L C -0.284 176.507 176.870 -0.131 0.000 1.036 6 L CA -1.315 53.484 54.840 -0.069 0.000 0.807 6 L CB 1.594 43.708 42.059 0.091 0.000 1.231 6 L HN 0.190 nan 8.230 nan 0.000 0.438 7 V N 2.645 122.386 119.914 -0.289 0.000 2.638 7 V HA 0.396 4.516 4.120 0.000 0.000 0.306 7 V C -0.263 175.808 176.094 -0.038 0.000 1.052 7 V CA -0.660 61.511 62.300 -0.215 0.000 0.885 7 V CB 2.401 33.935 31.823 -0.482 0.000 0.999 7 V HN 0.432 nan 8.190 nan 0.000 0.424 8 V N 5.600 125.551 119.914 0.061 0.000 2.370 8 V HA 0.689 4.809 4.120 0.000 0.000 0.283 8 V C -0.039 176.099 176.094 0.074 0.000 1.023 8 V CA -0.431 61.907 62.300 0.063 0.000 0.857 8 V CB 1.547 33.419 31.823 0.083 0.000 0.985 8 V HN 0.779 nan 8.190 nan 0.000 0.443 9 V N 1.959 121.901 119.914 0.048 0.000 3.102 9 V HA 1.167 5.287 4.120 0.000 0.000 0.312 9 V C 0.010 175.921 176.094 -0.305 0.000 1.135 9 V CA -0.077 62.205 62.300 -0.029 0.000 1.022 9 V CB 1.692 33.594 31.823 0.131 0.000 1.056 9 V HN 1.465 nan 8.190 nan 0.000 0.436 10 G N -0.033 108.323 108.800 -0.740 0.000 2.361 10 G HA2 0.619 4.579 3.960 0.000 0.000 0.305 10 G HA3 0.619 4.579 3.960 0.000 0.000 0.305 10 G C -0.381 174.136 174.900 -0.638 0.000 1.367 10 G CA -0.089 44.414 45.100 -0.996 0.000 0.951 10 G HN 2.037 nan 8.290 nan 0.000 0.615 11 A N -0.550 122.089 122.820 -0.301 0.000 2.492 11 A HA 0.627 4.947 4.320 0.000 0.000 0.236 11 A C 1.387 179.005 177.584 0.055 0.000 1.078 11 A CA 1.025 53.098 52.037 0.060 0.000 0.773 11 A CB -0.060 19.023 19.000 0.138 0.000 1.023 11 A HN 2.381 nan 8.150 nan 0.000 0.504 12 G N -0.757 108.118 108.800 0.124 0.000 2.380 12 G HA2 0.510 4.470 3.960 0.000 0.000 0.242 12 G HA3 0.510 4.470 3.960 0.000 0.000 0.242 12 G C 1.234 176.201 174.900 0.112 0.000 1.298 12 G CA 0.457 45.644 45.100 0.144 0.000 0.878 12 G HN 2.353 nan 8.290 nan 0.000 0.542 13 G N 0.051 108.856 108.800 0.008 0.000 2.184 13 G HA2 -0.245 3.716 3.960 0.000 0.000 0.264 13 G HA3 -0.245 3.716 3.960 0.000 0.000 0.264 13 G C 1.282 176.060 174.900 -0.204 0.000 0.975 13 G CA 0.948 45.871 45.100 -0.295 0.000 0.642 13 G HN 1.962 nan 8.290 nan 0.000 0.536 14 V N -2.316 117.542 119.914 -0.093 0.000 2.970 14 V HA 0.498 4.618 4.120 0.000 0.000 0.260 14 V C 1.925 177.963 176.094 -0.094 0.000 1.100 14 V CA 1.718 63.977 62.300 -0.068 0.000 1.122 14 V CB -0.269 31.536 31.823 -0.031 0.000 0.721 14 V HN 2.277 nan 8.190 nan 0.000 0.483 15 G N 0.040 108.773 108.800 -0.112 0.000 2.145 15 G HA2 -0.189 3.771 3.960 0.000 0.000 0.145 15 G HA3 -0.189 3.771 3.960 0.000 0.000 0.145 15 G C 0.509 175.380 174.900 -0.049 0.000 1.017 15 G CA 0.236 45.288 45.100 -0.080 0.000 0.682 15 G HN 0.466 nan 8.290 nan 0.000 0.504 16 K N 0.503 120.876 120.400 -0.045 0.000 2.032 16 K HA -0.057 4.263 4.320 0.000 0.000 0.209 16 K C 2.602 179.210 176.600 0.014 0.000 1.048 16 K CA 1.789 58.071 56.287 -0.009 0.000 0.927 16 K CB -0.234 32.266 32.500 -0.000 0.000 0.712 16 K HN 0.312 nan 8.250 nan 0.000 0.441 17 S N 0.941 116.642 115.700 0.003 0.000 2.368 17 S HA -0.121 4.349 4.470 0.000 0.000 0.224 17 S C 2.191 176.751 174.600 -0.065 0.000 1.029 17 S CA 1.161 59.358 58.200 -0.004 0.000 0.988 17 S CB -0.254 62.961 63.200 0.026 0.000 0.838 17 S HN 0.436 nan 8.310 nan 0.000 0.462 18 A N 1.404 124.189 122.820 -0.058 0.000 1.940 18 A HA -0.027 4.293 4.320 0.000 0.000 0.219 18 A C 2.123 179.697 177.584 -0.017 0.000 1.176 18 A CA 1.144 53.150 52.037 -0.051 0.000 0.631 18 A CB -0.714 18.304 19.000 0.029 0.000 0.814 18 A HN 0.441 nan 8.150 nan 0.000 0.446 19 L N -0.963 120.269 121.223 0.016 0.000 2.027 19 L HA -0.155 4.185 4.340 0.000 0.000 0.206 19 L C 2.848 179.751 176.870 0.055 0.000 1.074 19 L CA 1.842 56.730 54.840 0.079 0.000 0.745 19 L CB -0.814 41.319 42.059 0.124 0.000 0.898 19 L HN 0.355 nan 8.230 nan 0.000 0.433 20 T N 0.060 114.608 114.554 -0.010 0.000 2.746 20 T HA -0.140 4.210 4.350 0.000 0.000 0.267 20 T C 1.887 176.293 174.700 -0.489 0.000 1.039 20 T CA 1.322 63.266 62.100 -0.259 0.000 1.142 20 T CB -0.191 68.526 68.868 -0.251 0.000 0.866 20 T HN 0.188 nan 8.240 nan 0.000 0.444 21 I N 0.924 121.226 120.570 -0.446 0.000 2.394 21 I HA -0.164 4.006 4.170 0.000 0.000 0.251 21 I C 2.778 178.662 176.117 -0.388 0.000 1.136 21 I CA 1.029 62.043 61.300 -0.476 0.000 1.425 21 I CB -0.309 37.450 38.000 -0.401 0.000 1.079 21 I HN 0.188 nan 8.210 nan 0.000 0.425 22 Q N 1.294 120.933 119.800 -0.269 0.000 2.079 22 Q HA -0.210 4.130 4.340 0.000 0.000 0.200 22 Q C 2.074 177.966 176.000 -0.180 0.000 0.974 22 Q CA 1.747 57.443 55.803 -0.179 0.000 0.840 22 Q CB -0.406 28.292 28.738 -0.067 0.000 0.898 22 Q HN 0.450 nan 8.270 nan 0.000 0.430 23 L N -0.460 120.619 121.223 -0.240 0.000 2.017 23 L HA -0.119 4.221 4.340 0.000 0.000 0.208 23 L C 1.896 178.614 176.870 -0.254 0.000 1.073 23 L CA 1.585 56.248 54.840 -0.296 0.000 0.745 23 L CB -0.394 41.302 42.059 -0.605 0.000 0.894 23 L HN 0.295 nan 8.230 nan 0.000 0.432 24 I N -0.899 119.493 120.570 -0.296 0.000 2.400 24 I HA -0.129 4.041 4.170 0.000 0.000 0.248 24 I C 2.030 178.094 176.117 -0.089 0.000 1.109 24 I CA 1.208 62.393 61.300 -0.192 0.000 1.425 24 I CB -1.073 36.788 38.000 -0.231 0.000 1.094 24 I HN 0.477 nan 8.210 nan 0.000 0.425 25 Q N 0.106 119.849 119.800 -0.095 0.000 2.247 25 Q HA 0.181 4.521 4.340 0.000 0.000 0.211 25 Q C -0.311 175.762 176.000 0.121 0.000 0.861 25 Q CA -0.164 55.672 55.803 0.055 0.000 0.949 25 Q CB 0.606 29.445 28.738 0.169 0.000 1.115 25 Q HN 0.370 nan 8.270 nan 0.000 0.507 26 N N 1.676 120.375 118.700 -0.002 0.000 2.740 26 N HA -0.173 4.567 4.740 0.000 0.000 0.248 26 N C -1.022 174.563 175.510 0.124 0.000 1.062 26 N CA 1.552 54.620 53.050 0.030 0.000 0.704 26 N CB -1.619 36.890 38.487 0.037 0.000 0.968 26 N HN 0.642 nan 8.380 nan 0.000 0.547 27 H N -3.415 115.663 119.070 0.013 0.000 3.037 27 H HA 0.603 5.159 4.556 0.000 0.000 0.355 27 H C -1.409 173.983 175.328 0.107 0.000 1.263 27 H CA -1.059 55.020 56.048 0.051 0.000 1.129 27 H CB 0.531 30.310 29.762 0.028 0.000 1.861 27 H HN -0.040 nan 8.280 nan 0.000 0.546 28 F N 2.739 122.692 119.950 0.004 0.000 2.405 28 F HA 0.495 5.022 4.527 0.000 0.000 0.355 28 F C -0.990 174.822 175.800 0.020 0.000 1.121 28 F CA -1.035 56.935 58.000 -0.049 0.000 1.112 28 F CB 1.079 40.066 39.000 -0.022 0.000 1.126 28 F HN 0.492 nan 8.300 nan 0.000 0.481 29 V N 7.708 127.246 119.914 -0.626 0.000 2.389 29 V HA 0.064 4.184 4.120 0.000 0.000 0.264 29 V C 0.200 175.697 176.094 -0.996 0.000 1.049 29 V CA 0.035 62.013 62.300 -0.536 0.000 0.932 29 V CB 0.760 32.408 31.823 -0.291 0.000 1.011 29 V HN 0.762 nan 8.190 nan 0.000 0.475 30 D N 2.100 122.093 120.400 -0.678 0.000 2.213 30 D HA -0.047 4.593 4.640 0.000 0.000 0.205 30 D C 1.164 177.341 176.300 -0.205 0.000 0.961 30 D CA 0.605 54.317 54.000 -0.480 0.000 0.853 30 D CB 0.291 41.005 40.800 -0.143 0.000 0.967 30 D HN 0.840 nan 8.370 nan 0.000 0.496 31 E N 0.215 120.339 120.200 -0.127 0.000 2.369 31 E HA 0.001 4.351 4.350 0.000 0.000 0.255 31 E C -0.763 175.870 176.600 0.055 0.000 1.172 31 E CA -0.640 55.755 56.400 -0.009 0.000 0.932 31 E CB 0.723 30.425 29.700 0.005 0.000 1.040 31 E HN 0.269 nan 8.360 nan 0.000 0.454 32 Y N 1.078 121.352 120.300 -0.043 0.000 2.555 32 Y HA 0.214 4.764 4.550 0.000 0.000 0.326 32 Y C -1.380 174.514 175.900 -0.011 0.000 0.984 32 Y CA -1.163 56.922 58.100 -0.025 0.000 1.298 32 Y CB 1.067 39.522 38.460 -0.008 0.000 1.094 32 Y HN 0.487 nan 8.280 nan 0.000 0.500 33 D N 7.980 128.538 120.400 0.263 0.000 2.441 33 D HA 0.281 4.921 4.640 0.000 0.000 0.231 33 D C -2.380 174.017 176.300 0.162 0.000 1.073 33 D CA -1.373 52.696 54.000 0.115 0.000 0.850 33 D CB 1.716 42.560 40.800 0.074 0.000 1.062 33 D HN 0.416 nan 8.370 nan 0.000 0.524 34 P HA 0.030 nan 4.420 nan 0.000 0.264 34 P C -0.218 177.145 177.300 0.104 0.000 1.183 34 P CA 0.196 63.376 63.100 0.133 0.000 0.763 34 P CB 0.558 32.274 31.700 0.027 0.000 0.807 35 T N 3.355 117.981 114.554 0.120 0.000 2.909 35 T HA 0.224 4.574 4.350 0.000 0.000 0.289 35 T C 1.389 176.135 174.700 0.077 0.000 1.005 35 T CA -0.423 61.734 62.100 0.094 0.000 1.084 35 T CB 0.732 69.662 68.868 0.104 0.000 0.975 35 T HN 0.153 nan 8.240 nan 0.000 0.509 36 I N 0.710 121.316 120.570 0.060 0.000 2.834 36 I HA 0.292 4.462 4.170 0.000 0.000 0.239 36 I C 0.660 176.809 176.117 0.054 0.000 1.073 36 I CA 0.664 61.993 61.300 0.049 0.000 1.459 36 I CB -0.388 37.631 38.000 0.033 0.000 1.288 36 I HN 0.629 nan 8.210 nan 0.000 0.455 37 E N 0.822 121.049 120.200 0.044 0.000 2.683 37 E HA 0.264 4.614 4.350 0.000 0.000 0.339 37 E C -1.921 174.691 176.600 0.020 0.000 0.921 37 E CA -0.161 56.265 56.400 0.044 0.000 0.786 37 E CB 0.971 30.693 29.700 0.037 0.000 1.363 37 E HN 0.088 nan 8.360 nan 0.000 0.401 38 D N 1.647 122.065 120.400 0.029 0.000 2.419 38 D HA 0.618 5.258 4.640 0.000 0.000 0.234 38 D C -0.774 175.491 176.300 -0.058 0.000 1.014 38 D CA -0.657 53.314 54.000 -0.047 0.000 0.919 38 D CB 2.102 42.871 40.800 -0.051 0.000 1.366 38 D HN 0.225 nan 8.370 nan 0.000 0.490 39 S N 0.230 115.802 115.700 -0.213 0.000 2.542 39 S HA 0.642 5.112 4.470 0.000 0.000 0.293 39 S C -1.271 173.110 174.600 -0.366 0.000 1.089 39 S CA -0.632 57.483 58.200 -0.142 0.000 0.961 39 S CB 1.118 64.272 63.200 -0.077 0.000 1.062 39 S HN 0.288 nan 8.310 nan 0.000 0.483 40 Y N 0.698 120.993 120.300 -0.008 0.000 2.512 40 Y HA 0.646 5.196 4.550 0.000 0.000 0.348 40 Y C 0.185 176.072 175.900 -0.021 0.000 0.990 40 Y CA -0.958 57.130 58.100 -0.019 0.000 1.033 40 Y CB 1.805 40.243 38.460 -0.038 0.000 1.259 40 Y HN 0.440 nan 8.280 nan 0.000 0.461 41 R N 1.988 122.563 120.500 0.125 0.000 2.621 41 R HA 0.661 5.001 4.340 0.000 0.000 0.284 41 R C -1.577 174.757 176.300 0.057 0.000 0.998 41 R CA -1.166 54.974 56.100 0.067 0.000 0.895 41 R CB 2.765 33.085 30.300 0.033 0.000 1.195 41 R HN 0.630 nan 8.270 nan 0.000 0.450 42 K N 1.634 122.057 120.400 0.038 0.000 2.572 42 K HA 0.172 4.492 4.320 0.000 0.000 0.263 42 K C -1.473 175.140 176.600 0.023 0.000 0.932 42 K CA -0.593 55.711 56.287 0.027 0.000 0.838 42 K CB 2.182 34.693 32.500 0.017 0.000 1.366 42 K HN 0.499 nan 8.250 nan 0.000 0.425 43 Q N 2.181 121.993 119.800 0.020 0.000 2.267 43 Q HA 0.441 4.781 4.340 0.000 0.000 0.255 43 Q C -0.679 175.332 176.000 0.018 0.000 0.923 43 Q CA -0.745 55.069 55.803 0.019 0.000 0.925 43 Q CB 1.713 30.460 28.738 0.015 0.000 1.195 43 Q HN 0.443 nan 8.270 nan 0.000 0.417 44 V N -0.859 119.062 119.914 0.011 0.000 3.087 44 V HA 0.608 4.728 4.120 0.000 0.000 0.306 44 V C -0.704 175.374 176.094 -0.027 0.000 1.187 44 V CA -1.054 61.250 62.300 0.007 0.000 0.999 44 V CB 1.907 33.743 31.823 0.022 0.000 1.049 44 V HN 0.421 nan 8.190 nan 0.000 0.431 45 V N 4.150 124.054 119.914 -0.018 0.000 2.383 45 V HA 0.549 4.669 4.120 0.000 0.000 0.275 45 V C -0.104 175.931 176.094 -0.098 0.000 1.036 45 V CA -0.146 62.133 62.300 -0.035 0.000 0.889 45 V CB 1.019 32.842 31.823 -0.000 0.000 0.985 45 V HN 0.743 nan 8.190 nan 0.000 0.459 46 I N 4.028 124.500 120.570 -0.164 0.000 2.439 46 I HA 0.417 4.587 4.170 0.000 0.000 0.285 46 I C -0.184 175.861 176.117 -0.120 0.000 1.021 46 I CA -0.550 60.590 61.300 -0.266 0.000 1.091 46 I CB 1.720 39.403 38.000 -0.528 0.000 1.242 46 I HN 0.605 nan 8.210 nan 0.000 0.439 47 D N 5.415 125.781 120.400 -0.057 0.000 2.708 47 D HA -0.204 4.436 4.640 0.000 0.000 0.236 47 D C 1.140 177.433 176.300 -0.011 0.000 1.146 47 D CA 1.508 55.496 54.000 -0.020 0.000 0.662 47 D CB -0.870 39.915 40.800 -0.024 0.000 1.059 47 D HN 1.176 nan 8.370 nan 0.000 0.428 48 G N 0.145 108.941 108.800 -0.007 0.000 2.205 48 G HA2 -0.363 3.597 3.960 0.000 0.000 0.261 48 G HA3 -0.363 3.597 3.960 0.000 0.000 0.261 48 G C 0.109 175.009 174.900 0.001 0.000 0.980 48 G CA 0.581 45.681 45.100 0.001 0.000 0.632 48 G HN 0.600 nan 8.290 nan 0.000 0.533 49 E N 1.348 121.545 120.200 -0.004 0.000 2.146 49 E HA 0.499 4.849 4.350 0.000 0.000 0.282 49 E C -0.174 176.429 176.600 0.006 0.000 0.989 49 E CA -0.329 56.077 56.400 0.010 0.000 0.799 49 E CB 0.498 30.218 29.700 0.033 0.000 1.088 49 E HN 0.098 nan 8.360 nan 0.000 0.397 50 T N 4.472 119.034 114.554 0.012 0.000 2.751 50 T HA 0.114 4.464 4.350 0.000 0.000 0.290 50 T C -0.385 174.334 174.700 0.032 0.000 0.919 50 T CA -0.196 61.911 62.100 0.012 0.000 1.136 50 T CB -0.367 68.507 68.868 0.009 0.000 0.875 50 T HN 0.397 nan 8.240 nan 0.000 0.532 51 C N 4.333 123.656 119.300 0.039 0.000 2.411 51 C HA 0.647 5.107 4.460 0.000 0.000 0.330 51 C C 0.148 175.181 174.990 0.072 0.000 1.224 51 C CA -1.106 57.973 59.018 0.102 0.000 1.770 51 C CB 0.713 28.545 27.740 0.153 0.000 2.297 51 C HN 0.791 nan 8.230 nan 0.000 0.507 52 L N 3.876 125.145 121.223 0.076 0.000 2.262 52 L HA 0.578 4.918 4.340 0.000 0.000 0.288 52 L C -0.725 176.199 176.870 0.090 0.000 1.035 52 L CA 0.061 54.931 54.840 0.050 0.000 0.820 52 L CB 0.269 42.334 42.059 0.011 0.000 1.204 52 L HN 0.582 nan 8.230 nan 0.000 0.424 53 L N 4.896 126.165 121.223 0.077 0.000 2.264 53 L HA 0.426 4.766 4.340 0.000 0.000 0.289 53 L C -0.229 176.679 176.870 0.063 0.000 1.044 53 L CA -0.322 54.571 54.840 0.087 0.000 0.807 53 L CB 1.264 43.353 42.059 0.050 0.000 1.192 53 L HN 0.579 nan 8.230 nan 0.000 0.425 54 D N 5.513 125.953 120.400 0.068 0.000 2.392 54 D HA 0.393 5.033 4.640 0.000 0.000 0.228 54 D C -0.773 175.565 176.300 0.062 0.000 1.074 54 D CA -0.365 53.667 54.000 0.052 0.000 0.838 54 D CB 1.265 42.082 40.800 0.030 0.000 1.067 54 D HN 0.358 nan 8.370 nan 0.000 0.511 55 I N 4.256 124.880 120.570 0.090 0.000 2.362 55 I HA 0.198 4.368 4.170 0.000 0.000 0.289 55 I C -0.286 175.916 176.117 0.142 0.000 0.994 55 I CA -1.018 60.350 61.300 0.113 0.000 1.158 55 I CB 1.954 40.017 38.000 0.105 0.000 1.315 55 I HN 0.214 nan 8.210 nan 0.000 0.451 56 L N 6.544 127.823 121.223 0.092 0.000 2.257 56 L HA 0.385 4.725 4.340 0.000 0.000 0.290 56 L C -0.448 176.496 176.870 0.123 0.000 1.044 56 L CA 0.109 55.002 54.840 0.089 0.000 0.810 56 L CB 0.870 42.953 42.059 0.040 0.000 1.193 56 L HN 0.442 nan 8.230 nan 0.000 0.425 57 D N 3.311 123.809 120.400 0.164 0.000 2.396 57 D HA 0.283 4.923 4.640 0.000 0.000 0.225 57 D C -0.119 176.256 176.300 0.125 0.000 1.121 57 D CA -0.115 53.985 54.000 0.167 0.000 0.853 57 D CB 0.790 41.745 40.800 0.259 0.000 1.043 57 D HN 0.676 nan 8.370 nan 0.000 0.500 58 T N 0.481 115.101 114.554 0.111 0.000 2.881 58 T HA 0.737 5.087 4.350 0.000 0.000 0.278 58 T C 0.360 175.122 174.700 0.103 0.000 0.982 58 T CA -0.942 61.222 62.100 0.108 0.000 0.989 58 T CB 1.440 70.385 68.868 0.128 0.000 1.058 58 T HN 0.329 nan 8.240 nan 0.000 0.529 59 A N 0.670 123.555 122.820 0.107 0.000 2.316 59 A HA 0.703 5.023 4.320 0.000 0.000 0.284 59 A C 0.929 178.592 177.584 0.132 0.000 1.115 59 A CA -0.302 51.800 52.037 0.109 0.000 0.812 59 A CB -0.159 18.900 19.000 0.097 0.000 1.064 59 A HN 1.238 nan 8.150 nan 0.000 0.489 70 Q N 0.477 120.306 119.800 0.048 0.000 2.020 70 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 70 Q C 2.438 178.470 176.000 0.052 0.000 0.982 70 Q CA 2.687 58.516 55.803 0.044 0.000 0.838 70 Q CB -2.105 26.652 28.738 0.032 0.000 0.899 70 Q HN 0.674 nan 8.270 nan 0.000 0.423 71 Y N -0.181 120.152 120.300 0.055 0.000 2.403 71 Y HA 0.207 4.757 4.550 0.000 0.000 0.291 71 Y C 2.394 178.338 175.900 0.073 0.000 1.143 71 Y CA 1.819 59.952 58.100 0.055 0.000 1.257 71 Y CB -0.559 37.932 38.460 0.051 0.000 0.984 71 Y HN 0.490 nan 8.280 nan 0.000 0.550 72 M N -1.219 118.447 119.600 0.110 0.000 2.509 72 M HA 0.052 4.532 4.480 0.000 0.000 0.250 72 M C 2.149 178.568 176.300 0.198 0.000 1.132 72 M CA 0.494 55.901 55.300 0.178 0.000 1.080 72 M CB -0.013 32.757 32.600 0.283 0.000 1.408 72 M HN 0.437 nan 8.290 nan 0.000 0.484 73 R N 0.897 121.476 120.500 0.131 0.000 2.117 73 R HA -0.167 4.173 4.340 0.000 0.000 0.243 73 R C 1.882 178.248 176.300 0.109 0.000 1.143 73 R CA 2.138 58.307 56.100 0.115 0.000 0.968 73 R CB -0.279 30.064 30.300 0.071 0.000 0.863 73 R HN 0.442 nan 8.270 nan 0.000 0.444 74 T N -2.722 111.878 114.554 0.076 0.000 3.113 74 T HA 0.149 4.499 4.350 0.000 0.000 0.256 74 T C 0.927 175.644 174.700 0.027 0.000 1.131 74 T CA 0.151 62.280 62.100 0.048 0.000 1.074 74 T CB 0.168 69.051 68.868 0.024 0.000 0.944 74 T HN 0.274 nan 8.240 nan 0.000 0.516 75 G N 0.986 109.795 108.800 0.015 0.000 2.353 75 G HA2 0.230 4.190 3.960 0.000 0.000 0.239 75 G HA3 0.230 4.190 3.960 0.000 0.000 0.239 75 G C 0.318 175.170 174.900 -0.079 0.000 1.295 75 G CA -0.450 44.542 45.100 -0.180 0.000 0.884 75 G HN 0.538 nan 8.290 nan 0.000 0.537 76 E N 1.104 121.233 120.200 -0.117 0.000 2.389 76 E HA 0.220 4.570 4.350 0.000 0.000 0.199 76 E C 1.146 177.743 176.600 -0.006 0.000 0.978 76 E CA 0.373 56.773 56.400 -0.001 0.000 0.912 76 E CB 0.878 30.603 29.700 0.041 0.000 0.907 76 E HN 0.564 nan 8.360 nan 0.000 0.494 77 G N 0.550 109.261 108.800 -0.149 0.000 2.733 77 G HA2 0.531 4.491 3.960 0.000 0.000 0.297 77 G HA3 0.531 4.491 3.960 0.000 0.000 0.297 77 G C -1.586 173.160 174.900 -0.257 0.000 1.422 77 G CA -0.659 44.415 45.100 -0.044 0.000 0.942 77 G HN -0.064 nan 8.290 nan 0.000 0.510 78 F N 0.260 120.204 119.950 -0.010 0.000 2.540 78 F HA 0.564 5.091 4.527 0.000 0.000 0.317 78 F C 0.107 175.886 175.800 -0.036 0.000 1.104 78 F CA -0.910 57.085 58.000 -0.008 0.000 0.913 78 F CB 2.446 41.444 39.000 -0.003 0.000 1.170 78 F HN 0.131 nan 8.300 nan 0.000 0.450 79 L N 3.048 124.322 121.223 0.086 0.000 2.265 79 L HA 0.392 4.732 4.340 0.000 0.000 0.289 79 L C -0.977 175.914 176.870 0.034 0.000 1.033 79 L CA -0.478 54.347 54.840 -0.026 0.000 0.814 79 L CB 1.079 43.007 42.059 -0.218 0.000 1.203 79 L HN 0.657 nan 8.230 nan 0.000 0.423 80 C N 4.420 123.758 119.300 0.064 0.000 2.225 80 C HA 0.428 4.888 4.460 0.000 0.000 0.328 80 C C 0.514 175.554 174.990 0.084 0.000 1.187 80 C CA -0.752 58.309 59.018 0.072 0.000 1.665 80 C CB 0.263 28.081 27.740 0.131 0.000 2.253 80 C HN 0.434 nan 8.230 nan 0.000 0.497 81 V N 5.255 125.164 119.914 -0.007 0.000 2.472 81 V HA 0.685 4.805 4.120 0.000 0.000 0.290 81 V C -0.141 175.999 176.094 0.076 0.000 1.037 81 V CA -0.347 61.944 62.300 -0.015 0.000 0.908 81 V CB 1.036 32.799 31.823 -0.100 0.000 0.985 81 V HN 0.763 nan 8.190 nan 0.000 0.454 82 F N 1.953 121.928 119.950 0.041 0.000 2.650 82 F HA 0.988 5.515 4.527 0.000 0.000 0.320 82 F C -0.208 175.634 175.800 0.070 0.000 1.091 82 F CA -1.453 56.593 58.000 0.077 0.000 0.962 82 F CB 1.583 40.702 39.000 0.198 0.000 1.363 82 F HN 0.579 nan 8.300 nan 0.000 0.482 83 A N 1.606 124.510 122.820 0.140 0.000 2.317 83 A HA 0.600 4.920 4.320 0.000 0.000 0.327 83 A C 0.467 178.142 177.584 0.151 0.000 1.178 83 A CA -0.550 51.484 52.037 -0.006 0.000 0.817 83 A CB 0.455 19.471 19.000 0.027 0.000 1.189 83 A HN 1.115 nan 8.150 nan 0.000 0.489 84 I N 0.633 121.214 120.570 0.019 0.000 3.083 84 I HA -0.089 4.081 4.170 0.000 0.000 0.273 84 I C 0.983 177.157 176.117 0.096 0.000 1.297 84 I CA 1.485 62.861 61.300 0.126 0.000 1.452 84 I CB -0.503 37.523 38.000 0.044 0.000 1.078 84 I HN 0.543 nan 8.210 nan 0.000 0.484 85 N N 1.182 119.927 118.700 0.075 0.000 2.238 85 N HA 0.057 4.797 4.740 0.000 0.000 0.222 85 N C -0.461 175.096 175.510 0.079 0.000 1.133 85 N CA -0.204 52.881 53.050 0.058 0.000 0.854 85 N CB -0.563 37.944 38.487 0.033 0.000 1.041 85 N HN 0.672 nan 8.380 nan 0.000 0.510 86 N N -0.262 118.512 118.700 0.124 0.000 2.640 86 N HA 0.145 4.885 4.740 0.000 0.000 0.262 86 N C -0.246 175.368 175.510 0.174 0.000 1.174 86 N CA -0.125 53.006 53.050 0.135 0.000 0.791 86 N CB 0.901 39.471 38.487 0.138 0.000 1.279 86 N HN -0.177 nan 8.380 nan 0.000 0.535 87 T N 1.420 116.051 114.554 0.128 0.000 2.720 87 T HA -0.189 4.161 4.350 0.000 0.000 0.268 87 T C 1.693 176.496 174.700 0.172 0.000 1.037 87 T CA 1.227 63.409 62.100 0.136 0.000 1.144 87 T CB -0.038 68.882 68.868 0.087 0.000 0.864 87 T HN 0.500 nan 8.240 nan 0.000 0.444 88 K N 1.086 121.568 120.400 0.136 0.000 2.097 88 K HA -0.129 4.191 4.320 0.000 0.000 0.206 88 K C 2.526 179.213 176.600 0.146 0.000 1.049 88 K CA 1.627 57.989 56.287 0.124 0.000 0.933 88 K CB -0.185 32.376 32.500 0.102 0.000 0.717 88 K HN 0.441 nan 8.250 nan 0.000 0.442 89 S N -0.077 115.734 115.700 0.185 0.000 2.399 89 S HA -0.168 4.302 4.470 0.000 0.000 0.231 89 S C 1.848 176.588 174.600 0.234 0.000 1.022 89 S CA 0.793 59.123 58.200 0.218 0.000 0.983 89 S CB -0.552 62.796 63.200 0.246 0.000 0.803 89 S HN 0.435 nan 8.310 nan 0.000 0.480 90 F N 2.679 122.631 119.950 0.004 0.000 2.163 90 F HA 0.160 4.687 4.527 0.000 0.000 0.297 90 F C 2.236 177.949 175.800 -0.144 0.000 1.094 90 F CA 1.404 59.219 58.000 -0.309 0.000 1.290 90 F CB -0.463 38.224 39.000 -0.522 0.000 1.017 90 F HN 0.198 nan 8.300 nan 0.000 0.483 91 E N -0.420 119.740 120.200 -0.066 0.000 2.265 91 E HA -0.187 4.163 4.350 0.000 0.000 0.196 91 E C 0.900 177.503 176.600 0.005 0.000 0.996 91 E CA 1.152 57.498 56.400 -0.091 0.000 0.832 91 E CB -0.188 29.538 29.700 0.044 0.000 0.756 91 E HN 0.446 nan 8.360 nan 0.000 0.491 92 D N 0.164 120.573 120.400 0.015 0.000 2.328 92 D HA 0.028 4.668 4.640 0.000 0.000 0.221 92 D C 1.523 177.812 176.300 -0.019 0.000 1.072 92 D CA -0.010 53.974 54.000 -0.026 0.000 0.850 92 D CB 0.255 41.086 40.800 0.051 0.000 0.922 92 D HN 0.103 nan 8.370 nan 0.000 0.516 93 I N 1.411 121.991 120.570 0.017 0.000 2.264 93 I HA -0.273 3.897 4.170 0.000 0.000 0.248 93 I C 2.261 178.435 176.117 0.094 0.000 1.111 93 I CA 1.341 62.714 61.300 0.121 0.000 1.382 93 I CB -0.924 37.086 38.000 0.017 0.000 1.060 93 I HN 0.268 nan 8.210 nan 0.000 0.418 94 H N 0.621 119.708 119.070 0.028 0.000 2.422 94 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 94 H C 1.990 177.282 175.328 -0.060 0.000 1.098 94 H CA 1.375 57.425 56.048 0.003 0.000 1.315 94 H CB -0.730 29.023 29.762 -0.016 0.000 1.382 94 H HN 0.379 nan 8.280 nan 0.000 0.523 95 Q N -0.130 119.209 119.800 -0.769 0.000 2.084 95 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 95 Q C 1.596 177.288 176.000 -0.513 0.000 0.978 95 Q CA 1.793 57.209 55.803 -0.644 0.000 0.844 95 Q CB -0.187 28.087 28.738 -0.772 0.000 0.898 95 Q HN 0.634 nan 8.270 nan 0.000 0.426 96 Y N -0.067 120.131 120.300 -0.170 0.000 2.314 96 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 96 Y C 2.360 178.160 175.900 -0.167 0.000 1.129 96 Y CA 0.543 58.569 58.100 -0.122 0.000 1.201 96 Y CB 0.095 38.517 38.460 -0.064 0.000 0.999 96 Y HN -0.025 nan 8.280 nan 0.000 0.541 97 R N 0.696 121.156 120.500 -0.067 0.000 2.081 97 R HA -0.160 4.180 4.340 0.000 0.000 0.235 97 R C 1.905 178.096 176.300 -0.182 0.000 1.131 97 R CA 1.521 57.507 56.100 -0.190 0.000 0.960 97 R CB -0.519 29.613 30.300 -0.281 0.000 0.856 97 R HN 0.500 nan 8.270 nan 0.000 0.436 98 E N 0.598 120.716 120.200 -0.137 0.000 2.077 98 E HA -0.230 4.120 4.350 0.000 0.000 0.193 98 E C 2.080 178.600 176.600 -0.134 0.000 0.989 98 E CA 1.180 57.511 56.400 -0.114 0.000 0.800 98 E CB -0.066 29.588 29.700 -0.077 0.000 0.746 98 E HN 0.352 nan 8.360 nan 0.000 0.452 99 Q N 0.728 120.432 119.800 -0.159 0.000 2.084 99 Q HA -0.184 4.156 4.340 0.000 0.000 0.202 99 Q C 2.150 178.051 176.000 -0.164 0.000 0.978 99 Q CA 1.315 57.034 55.803 -0.140 0.000 0.844 99 Q CB -0.052 28.608 28.738 -0.130 0.000 0.898 99 Q HN 0.307 nan 8.270 nan 0.000 0.426 100 I N 0.802 121.218 120.570 -0.257 0.000 2.286 100 I HA -0.285 3.885 4.170 0.000 0.000 0.248 100 I C 2.607 178.552 176.117 -0.286 0.000 1.115 100 I CA 1.329 62.364 61.300 -0.442 0.000 1.392 100 I CB -0.326 37.247 38.000 -0.713 0.000 1.065 100 I HN 0.242 nan 8.210 nan 0.000 0.418 101 K N 1.214 121.490 120.400 -0.207 0.000 2.057 101 K HA -0.233 4.087 4.320 0.000 0.000 0.207 101 K C 2.379 178.924 176.600 -0.091 0.000 1.049 101 K CA 1.410 57.617 56.287 -0.134 0.000 0.931 101 K CB -0.067 32.367 32.500 -0.110 0.000 0.714 101 K HN 0.136 nan 8.250 nan 0.000 0.440 102 R N 0.633 121.080 120.500 -0.088 0.000 2.073 102 R HA -0.121 4.219 4.340 0.000 0.000 0.234 102 R C 2.297 178.573 176.300 -0.040 0.000 1.134 102 R CA 1.851 57.917 56.100 -0.056 0.000 0.952 102 R CB -0.295 29.972 30.300 -0.055 0.000 0.850 102 R HN 0.254 nan 8.270 nan 0.000 0.433 103 V N -0.926 118.960 119.914 -0.047 0.000 2.427 103 V HA -0.081 4.039 4.120 0.000 0.000 0.248 103 V C 1.492 177.594 176.094 0.012 0.000 1.051 103 V CA 1.491 63.787 62.300 -0.007 0.000 1.048 103 V CB -0.336 31.497 31.823 0.017 0.000 0.666 103 V HN 0.157 nan 8.190 nan 0.000 0.456 104 K N -0.170 120.222 120.400 -0.014 0.000 2.361 104 K HA 0.124 4.444 4.320 0.000 0.000 0.194 104 K C 0.785 177.391 176.600 0.010 0.000 1.032 104 K CA 0.717 57.015 56.287 0.018 0.000 1.048 104 K CB -0.462 32.047 32.500 0.015 0.000 0.842 104 K HN 0.638 nan 8.250 nan 0.000 0.526 105 D N 1.337 121.731 120.400 -0.010 0.000 2.697 105 D HA -0.169 4.471 4.640 0.000 0.000 0.235 105 D C -1.075 175.226 176.300 0.002 0.000 1.167 105 D CA 0.734 54.731 54.000 -0.006 0.000 0.656 105 D CB -0.914 39.889 40.800 0.005 0.000 1.025 105 D HN 0.133 nan 8.370 nan 0.000 0.419 106 S N -0.338 115.356 115.700 -0.009 0.000 2.537 106 S HA 0.506 4.976 4.470 0.000 0.000 0.270 106 S C -0.322 174.270 174.600 -0.015 0.000 1.142 106 S CA -0.368 57.836 58.200 0.007 0.000 0.870 106 S CB 1.509 64.731 63.200 0.038 0.000 1.112 106 S HN 0.053 nan 8.310 nan 0.000 0.466 107 D N 1.228 121.629 120.400 0.001 0.000 2.369 107 D HA 0.233 4.873 4.640 0.000 0.000 0.211 107 D C -0.767 175.538 176.300 0.009 0.000 1.077 107 D CA 0.019 54.013 54.000 -0.011 0.000 0.842 107 D CB 0.442 41.241 40.800 -0.002 0.000 0.947 107 D HN 0.388 nan 8.370 nan 0.000 0.509 108 D N 1.027 121.453 120.400 0.044 0.000 2.412 108 D HA 0.170 4.810 4.640 0.000 0.000 0.276 108 D C -1.333 175.009 176.300 0.069 0.000 1.196 108 D CA -0.443 53.616 54.000 0.098 0.000 0.905 108 D CB 0.561 41.468 40.800 0.179 0.000 1.081 108 D HN -0.241 nan 8.370 nan 0.000 0.502 109 V N 3.689 123.585 119.914 -0.031 0.000 2.540 109 V HA 0.480 4.600 4.120 0.000 0.000 0.302 109 V C -2.054 173.992 176.094 -0.079 0.000 1.035 109 V CA -1.919 60.322 62.300 -0.099 0.000 0.873 109 V CB 1.979 33.765 31.823 -0.061 0.000 0.992 109 V HN 0.345 nan 8.190 nan 0.000 0.428 110 P HA 0.278 nan 4.420 nan 0.000 0.263 110 P C -0.543 176.801 177.300 0.074 0.000 1.195 110 P CA 0.556 63.634 63.100 -0.036 0.000 0.762 110 P CB 0.268 31.930 31.700 -0.063 0.000 0.799 111 M N 1.659 121.301 119.600 0.069 0.000 2.578 111 M HA 0.453 4.933 4.480 0.000 0.000 0.276 111 M C -1.425 174.924 176.300 0.083 0.000 1.245 111 M CA -0.934 54.423 55.300 0.096 0.000 0.871 111 M CB 2.713 35.357 32.600 0.074 0.000 1.722 111 M HN -0.124 nan 8.290 nan 0.000 0.473 112 V N 2.052 122.013 119.914 0.079 0.000 2.686 112 V HA 0.462 4.582 4.120 0.000 0.000 0.306 112 V C -1.332 174.831 176.094 0.114 0.000 1.065 112 V CA -0.782 61.562 62.300 0.073 0.000 0.894 112 V CB 2.285 34.104 31.823 -0.007 0.000 1.004 112 V HN 0.683 nan 8.190 nan 0.000 0.424 113 L N 6.036 127.384 121.223 0.209 0.000 2.265 113 L HA 0.653 4.993 4.340 0.000 0.000 0.288 113 L C -0.478 176.565 176.870 0.290 0.000 1.058 113 L CA 0.350 55.391 54.840 0.336 0.000 0.809 113 L CB 1.346 43.698 42.059 0.488 0.000 1.179 113 L HN 0.469 nan 8.230 nan 0.000 0.429 114 V N 4.739 124.758 119.914 0.174 0.000 2.409 114 V HA 0.594 4.714 4.120 0.000 0.000 0.291 114 V C 0.587 176.504 176.094 -0.295 0.000 1.020 114 V CA -0.461 61.792 62.300 -0.079 0.000 0.848 114 V CB 1.392 33.108 31.823 -0.178 0.000 0.990 114 V HN 0.893 nan 8.190 nan 0.000 0.430 115 G N 3.093 111.640 108.800 -0.423 0.000 2.607 115 G HA2 0.374 4.334 3.960 0.000 0.000 0.332 115 G HA3 0.374 4.334 3.960 0.000 0.000 0.332 115 G C -0.328 174.265 174.900 -0.511 0.000 1.046 115 G CA -0.319 44.272 45.100 -0.847 0.000 1.099 115 G HN 0.618 nan 8.290 nan 0.000 0.451 116 N N 1.226 119.636 118.700 -0.483 0.000 2.458 116 N HA 0.300 5.040 4.740 0.000 0.000 0.271 116 N C 0.693 176.086 175.510 -0.194 0.000 1.210 116 N CA -0.487 52.400 53.050 -0.270 0.000 0.978 116 N CB 0.503 38.867 38.487 -0.205 0.000 1.206 116 N HN 0.469 nan 8.380 nan 0.000 0.536 117 K N -0.470 119.847 120.400 -0.138 0.000 3.167 117 K HA -0.178 4.142 4.320 0.000 0.000 0.272 117 K C 0.766 177.307 176.600 -0.098 0.000 1.137 117 K CA 0.750 56.976 56.287 -0.101 0.000 0.800 117 K CB -2.636 29.825 32.500 -0.066 0.000 1.253 117 K HN 0.703 nan 8.250 nan 0.000 0.497 118 C N -0.683 118.547 119.300 -0.116 0.000 2.466 118 C HA -0.040 4.420 4.460 0.000 0.000 0.283 118 C C 1.957 176.896 174.990 -0.084 0.000 1.472 118 C CA 0.680 59.641 59.018 -0.095 0.000 1.765 118 C CB -0.569 27.106 27.740 -0.107 0.000 1.724 118 C HN 0.582 nan 8.230 nan 0.000 0.560 119 D N 0.969 121.309 120.400 -0.099 0.000 2.323 119 D HA 0.006 4.646 4.640 0.000 0.000 0.209 119 D C 0.756 177.014 176.300 -0.070 0.000 0.973 119 D CA 0.262 54.204 54.000 -0.096 0.000 0.874 119 D CB -0.197 40.521 40.800 -0.137 0.000 0.930 119 D HN 0.532 nan 8.370 nan 0.000 0.521 120 L N 0.692 121.880 121.223 -0.058 0.000 2.395 120 L HA 0.313 4.653 4.340 0.000 0.000 0.269 120 L C 1.526 178.381 176.870 -0.025 0.000 1.133 120 L CA -0.426 54.393 54.840 -0.035 0.000 0.812 120 L CB 1.497 43.542 42.059 -0.023 0.000 1.125 120 L HN -0.067 nan 8.230 nan 0.000 0.452 121 A N 2.499 125.309 122.820 -0.016 0.000 2.081 121 A HA 0.203 4.523 4.320 0.000 0.000 0.214 121 A C 1.439 179.020 177.584 -0.005 0.000 1.158 121 A CA 0.744 52.774 52.037 -0.012 0.000 0.724 121 A CB -0.102 18.892 19.000 -0.011 0.000 0.826 121 A HN 0.739 nan 8.150 nan 0.000 0.463 122 A N 0.727 123.547 122.820 0.001 0.000 3.074 122 A HA 0.345 4.665 4.320 0.000 0.000 0.251 122 A C 0.670 178.260 177.584 0.009 0.000 1.695 122 A CA -0.420 51.621 52.037 0.007 0.000 1.343 122 A CB -0.816 18.192 19.000 0.013 0.000 1.078 122 A HN 0.455 nan 8.150 nan 0.000 0.644 123 R N 0.694 121.196 120.500 0.004 0.000 2.401 123 R HA 0.221 4.561 4.340 0.000 0.000 0.299 123 R C 0.798 177.099 176.300 0.001 0.000 1.064 123 R CA 0.983 57.086 56.100 0.006 0.000 1.000 123 R CB 0.464 30.764 30.300 -0.000 0.000 0.973 123 R HN 0.476 nan 8.270 nan 0.000 0.438 124 T N -0.453 114.104 114.554 0.004 0.000 2.975 124 T HA 0.154 4.504 4.350 0.000 0.000 0.261 124 T C 0.156 174.824 174.700 -0.054 0.000 0.984 124 T CA -0.239 61.854 62.100 -0.011 0.000 0.911 124 T CB 0.555 69.429 68.868 0.010 0.000 1.127 124 T HN 0.221 nan 8.240 nan 0.000 0.514 125 V N 3.328 123.203 119.914 -0.065 0.000 2.313 125 V HA 0.414 4.534 4.120 0.000 0.000 0.278 125 V C -0.313 175.697 176.094 -0.141 0.000 1.017 125 V CA -1.010 61.167 62.300 -0.206 0.000 0.823 125 V CB 1.212 32.878 31.823 -0.262 0.000 1.010 125 V HN 0.331 nan 8.190 nan 0.000 0.443 126 E N 2.060 122.160 120.200 -0.166 0.000 2.366 126 E HA 0.157 4.507 4.350 0.000 0.000 0.266 126 E C 1.309 177.845 176.600 -0.106 0.000 1.051 126 E CA -0.007 56.335 56.400 -0.097 0.000 0.884 126 E CB 1.469 31.120 29.700 -0.083 0.000 1.006 126 E HN 0.552 nan 8.360 nan 0.000 0.417 127 S N 2.225 117.921 115.700 -0.007 0.000 2.365 127 S HA -0.266 4.204 4.470 0.000 0.000 0.225 127 S C 1.825 176.389 174.600 -0.060 0.000 1.039 127 S CA 1.915 60.155 58.200 0.067 0.000 1.033 127 S CB 0.025 63.311 63.200 0.143 0.000 0.887 127 S HN 0.466 nan 8.310 nan 0.000 0.447 128 R N 0.990 121.456 120.500 -0.056 0.000 2.105 128 R HA -0.056 4.284 4.340 0.000 0.000 0.239 128 R C 2.469 178.692 176.300 -0.128 0.000 1.135 128 R CA 2.065 58.124 56.100 -0.069 0.000 0.967 128 R CB -0.597 29.675 30.300 -0.047 0.000 0.861 128 R HN 0.591 nan 8.270 nan 0.000 0.442 129 Q N -0.973 118.719 119.800 -0.181 0.000 2.084 129 Q HA -0.099 4.241 4.340 0.000 0.000 0.202 129 Q C 2.096 177.957 176.000 -0.231 0.000 0.978 129 Q CA 1.687 57.365 55.803 -0.209 0.000 0.844 129 Q CB -0.191 28.354 28.738 -0.322 0.000 0.898 129 Q HN 0.474 nan 8.270 nan 0.000 0.426 130 A N 0.862 123.413 122.820 -0.449 0.000 1.929 130 A HA -0.196 4.124 4.320 0.000 0.000 0.216 130 A C 1.956 179.238 177.584 -0.503 0.000 1.176 130 A CA 1.085 52.801 52.037 -0.536 0.000 0.628 130 A CB -0.322 18.022 19.000 -1.094 0.000 0.816 130 A HN 0.312 nan 8.150 nan 0.000 0.444 131 Q N -0.238 119.317 119.800 -0.409 0.000 2.124 131 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 131 Q C 1.330 177.274 176.000 -0.095 0.000 0.977 131 Q CA 1.522 57.239 55.803 -0.144 0.000 0.850 131 Q CB -0.209 28.515 28.738 -0.024 0.000 0.901 131 Q HN 0.587 nan 8.270 nan 0.000 0.429 132 D N 0.466 120.803 120.400 -0.105 0.000 2.144 132 D HA -0.136 4.504 4.640 0.000 0.000 0.200 132 D C 1.819 178.035 176.300 -0.141 0.000 0.978 132 D CA 0.664 54.611 54.000 -0.089 0.000 0.833 132 D CB -0.111 40.647 40.800 -0.071 0.000 0.961 132 D HN 0.112 nan 8.370 nan 0.000 0.470 133 L N 1.035 122.157 121.223 -0.167 0.000 2.027 133 L HA -0.020 4.320 4.340 0.000 0.000 0.206 133 L C 2.141 178.738 176.870 -0.454 0.000 1.074 133 L CA 1.729 56.357 54.840 -0.352 0.000 0.745 133 L CB -0.869 41.006 42.059 -0.307 0.000 0.898 133 L HN -0.032 nan 8.230 nan 0.000 0.433 134 A N -0.291 122.419 122.820 -0.183 0.000 1.908 134 A HA -0.274 4.046 4.320 0.000 0.000 0.218 134 A C 2.556 180.137 177.584 -0.005 0.000 1.181 134 A CA 1.913 53.946 52.037 -0.007 0.000 0.627 134 A CB -0.726 18.360 19.000 0.143 0.000 0.818 134 A HN 0.529 nan 8.150 nan 0.000 0.445 135 R N 0.351 120.829 120.500 -0.036 0.000 2.091 135 R HA -0.155 4.185 4.340 0.000 0.000 0.238 135 R C 2.414 178.701 176.300 -0.020 0.000 1.136 135 R CA 2.065 58.160 56.100 -0.008 0.000 0.959 135 R CB -0.330 29.959 30.300 -0.017 0.000 0.856 135 R HN 0.660 nan 8.270 nan 0.000 0.437 136 S N -0.671 114.964 115.700 -0.109 0.000 2.423 136 S HA -0.130 4.340 4.470 0.000 0.000 0.231 136 S C 1.444 176.079 174.600 0.058 0.000 1.014 136 S CA 0.709 58.857 58.200 -0.086 0.000 0.965 136 S CB -0.289 62.792 63.200 -0.198 0.000 0.785 136 S HN 0.411 nan 8.310 nan 0.000 0.495 137 Y N 1.762 122.072 120.300 0.017 0.000 2.500 137 Y HA 0.405 4.955 4.550 -0.000 0.000 0.270 137 Y C 2.042 177.962 175.900 0.033 0.000 1.134 137 Y CA -0.906 57.207 58.100 0.022 0.000 1.293 137 Y CB -0.839 37.638 38.460 0.028 0.000 1.063 137 Y HN 0.419 nan 8.280 nan 0.000 0.534 138 G N 1.422 110.329 108.800 0.179 0.000 2.182 138 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 138 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 138 G C 0.136 175.114 174.900 0.130 0.000 1.042 138 G CA 0.477 45.652 45.100 0.125 0.000 0.775 138 G HN 0.493 nan 8.290 nan 0.000 0.501 139 I N -3.457 117.209 120.570 0.161 0.000 3.002 139 I HA 0.859 5.029 4.170 0.000 0.000 0.310 139 I C -2.618 173.589 176.117 0.150 0.000 1.087 139 I CA -3.365 58.025 61.300 0.151 0.000 1.017 139 I CB 1.981 40.088 38.000 0.177 0.000 1.226 139 I HN -0.123 nan 8.210 nan 0.000 0.443 140 P HA 0.187 nan 4.420 nan 0.000 0.274 140 P C -1.750 175.668 177.300 0.197 0.000 1.231 140 P CA 0.167 63.345 63.100 0.130 0.000 0.790 140 P CB 0.236 31.980 31.700 0.074 0.000 0.951 141 Y N 2.781 123.119 120.300 0.064 0.000 2.341 141 Y HA 0.636 5.186 4.550 0.000 0.000 0.338 141 Y C -1.139 174.784 175.900 0.037 0.000 0.965 141 Y CA -0.945 57.203 58.100 0.080 0.000 1.108 141 Y CB 0.726 39.246 38.460 0.101 0.000 1.180 141 Y HN 0.210 nan 8.280 nan 0.000 0.458 142 I N 5.929 126.148 120.570 -0.586 0.000 2.533 142 I HA 0.308 4.478 4.170 0.000 0.000 0.290 142 I C -0.807 174.881 176.117 -0.715 0.000 1.056 142 I CA -0.864 60.104 61.300 -0.554 0.000 1.057 142 I CB 2.219 40.059 38.000 -0.267 0.000 1.240 142 I HN 0.552 nan 8.210 nan 0.000 0.423 143 E N 4.021 123.860 120.200 -0.601 0.000 2.266 143 E HA 0.526 4.876 4.350 0.000 0.000 0.277 143 E C -0.590 175.844 176.600 -0.278 0.000 1.018 143 E CA -0.409 55.733 56.400 -0.429 0.000 0.840 143 E CB 2.094 31.622 29.700 -0.287 0.000 1.082 143 E HN 0.671 nan 8.360 nan 0.000 0.395 144 T N -1.421 112.988 114.554 -0.242 0.000 2.865 144 T HA 0.531 4.881 4.350 0.000 0.000 0.294 144 T C -0.618 173.985 174.700 -0.162 0.000 1.119 144 T CA -0.936 61.053 62.100 -0.186 0.000 1.007 144 T CB 1.818 70.581 68.868 -0.176 0.000 1.225 144 T HN 0.234 nan 8.240 nan 0.000 0.515 145 S N -0.431 115.183 115.700 -0.144 0.000 2.776 145 S HA 0.594 5.064 4.470 0.000 0.000 0.284 145 S C 0.982 175.490 174.600 -0.153 0.000 1.160 145 S CA -0.141 57.965 58.200 -0.156 0.000 1.051 145 S CB 0.676 63.771 63.200 -0.175 0.000 1.037 145 S HN 1.192 nan 8.310 nan 0.000 0.485 146 A N 4.705 127.458 122.820 -0.113 0.000 2.067 146 A HA 0.030 4.350 4.320 0.000 0.000 0.219 146 A C 1.947 179.413 177.584 -0.198 0.000 1.158 146 A CA 1.360 53.378 52.037 -0.032 0.000 0.661 146 A CB -0.301 18.780 19.000 0.137 0.000 0.801 146 A HN 0.797 nan 8.150 nan 0.000 0.452 147 K N -0.300 119.724 120.400 -0.627 0.000 2.044 147 K HA -0.108 4.212 4.320 0.000 0.000 0.204 147 K C 1.946 178.227 176.600 -0.533 0.000 1.049 147 K CA 1.802 57.355 56.287 -1.222 0.000 0.945 147 K CB -0.168 31.589 32.500 -1.239 0.000 0.724 147 K HN 0.546 nan 8.250 nan 0.000 0.440 148 T N -2.545 111.809 114.554 -0.333 0.000 3.060 148 T HA 0.211 4.561 4.350 0.000 0.000 0.249 148 T C 0.650 175.264 174.700 -0.142 0.000 1.079 148 T CA -0.059 61.921 62.100 -0.200 0.000 1.013 148 T CB 0.076 68.846 68.868 -0.164 0.000 0.975 148 T HN 0.349 nan 8.240 nan 0.000 0.518 149 R N -0.234 120.181 120.500 -0.141 0.000 3.728 149 R HA -0.147 4.194 4.340 0.000 0.000 0.478 149 R C 0.217 176.455 176.300 -0.104 0.000 0.932 149 R CA 0.866 56.904 56.100 -0.103 0.000 1.317 149 R CB -1.870 28.379 30.300 -0.085 0.000 1.987 149 R HN 0.671 nan 8.270 nan 0.000 0.509 150 Q N 0.694 120.426 119.800 -0.114 0.000 2.263 150 Q HA 0.162 4.502 4.340 0.000 0.000 0.289 150 Q C 1.299 177.230 176.000 -0.116 0.000 1.061 150 Q CA 1.492 57.230 55.803 -0.109 0.000 0.927 150 Q CB 0.441 29.113 28.738 -0.110 0.000 1.154 150 Q HN 0.388 nan 8.270 nan 0.000 0.378 151 G N 2.505 111.236 108.800 -0.114 0.000 2.196 151 G HA2 -0.336 3.624 3.960 0.000 0.000 0.268 151 G HA3 -0.336 3.624 3.960 0.000 0.000 0.268 151 G C 0.671 175.505 174.900 -0.111 0.000 0.975 151 G CA 0.493 45.519 45.100 -0.124 0.000 0.648 151 G HN 0.567 nan 8.290 nan 0.000 0.538 152 V N 0.416 120.280 119.914 -0.084 0.000 2.261 152 V HA -0.190 3.930 4.120 0.000 0.000 0.246 152 V C 2.593 178.706 176.094 0.033 0.000 1.047 152 V CA 2.839 65.136 62.300 -0.005 0.000 1.015 152 V CB -0.545 31.277 31.823 -0.001 0.000 0.642 152 V HN 0.619 nan 8.190 nan 0.000 0.446 153 E N -0.151 119.969 120.200 -0.133 0.000 2.106 153 E HA -0.223 4.127 4.350 0.000 0.000 0.192 153 E C 1.976 178.385 176.600 -0.320 0.000 0.984 153 E CA 1.358 57.538 56.400 -0.366 0.000 0.806 153 E CB -0.233 29.111 29.700 -0.593 0.000 0.750 153 E HN 0.608 nan 8.360 nan 0.000 0.458 154 D N 0.755 121.042 120.400 -0.188 0.000 2.123 154 D HA -0.153 4.487 4.640 0.000 0.000 0.196 154 D C 1.885 178.156 176.300 -0.047 0.000 0.992 154 D CA 1.356 55.296 54.000 -0.100 0.000 0.833 154 D CB -0.302 40.440 40.800 -0.097 0.000 0.954 154 D HN 0.160 nan 8.370 nan 0.000 0.455 155 A N 0.225 122.995 122.820 -0.083 0.000 1.858 155 A HA -0.160 4.160 4.320 0.000 0.000 0.216 155 A C 2.130 179.636 177.584 -0.130 0.000 1.190 155 A CA 1.128 53.073 52.037 -0.155 0.000 0.617 155 A CB -1.065 17.765 19.000 -0.282 0.000 0.827 155 A HN 0.157 nan 8.150 nan 0.000 0.443 156 F N -1.786 118.157 119.950 -0.011 0.000 2.146 156 F HA -0.124 4.403 4.527 0.000 0.000 0.298 156 F C 2.272 178.172 175.800 0.167 0.000 1.096 156 F CA 1.344 59.381 58.000 0.061 0.000 1.275 156 F CB -0.570 38.474 39.000 0.074 0.000 1.008 156 F HN 0.244 nan 8.300 nan 0.000 0.480 157 Y N 0.081 120.436 120.300 0.092 0.000 2.242 157 Y HA -0.149 4.401 4.550 -0.000 0.000 0.291 157 Y C 2.660 178.534 175.900 -0.043 0.000 1.137 157 Y CA 1.101 59.199 58.100 -0.004 0.000 1.181 157 Y CB -1.648 36.807 38.460 -0.008 0.000 0.989 157 Y HN -0.014 nan 8.280 nan 0.000 0.527 158 T N 0.521 115.154 114.554 0.132 0.000 2.777 158 T HA -0.157 4.193 4.350 0.000 0.000 0.266 158 T C 2.048 176.755 174.700 0.012 0.000 1.040 158 T CA 1.160 63.288 62.100 0.046 0.000 1.141 158 T CB -0.604 68.274 68.868 0.016 0.000 0.868 158 T HN 0.153 nan 8.240 nan 0.000 0.444 159 L N 1.371 122.596 121.223 0.004 0.000 2.079 159 L HA -0.033 4.307 4.340 0.000 0.000 0.210 159 L C 2.380 179.220 176.870 -0.049 0.000 1.081 159 L CA 1.454 56.285 54.840 -0.014 0.000 0.752 159 L CB -0.755 41.289 42.059 -0.025 0.000 0.896 159 L HN 0.074 nan 8.230 nan 0.000 0.433 160 V N -0.073 119.774 119.914 -0.112 0.000 2.343 160 V HA -0.275 3.845 4.120 0.000 0.000 0.247 160 V C 2.675 178.628 176.094 -0.235 0.000 1.051 160 V CA 2.038 64.137 62.300 -0.334 0.000 1.036 160 V CB -0.650 30.840 31.823 -0.556 0.000 0.654 160 V HN 0.465 nan 8.190 nan 0.000 0.451 161 R N -0.350 120.075 120.500 -0.125 0.000 2.152 161 R HA -0.114 4.226 4.340 0.000 0.000 0.232 161 R C 2.208 178.507 176.300 -0.001 0.000 1.117 161 R CA 0.938 57.006 56.100 -0.054 0.000 0.981 161 R CB -0.194 30.095 30.300 -0.019 0.000 0.870 161 R HN 0.517 nan 8.270 nan 0.000 0.451 162 E N 0.811 121.014 120.200 0.006 0.000 2.107 162 E HA -0.081 4.269 4.350 0.000 0.000 0.191 162 E C 2.032 178.673 176.600 0.068 0.000 0.982 162 E CA 0.825 57.249 56.400 0.041 0.000 0.809 162 E CB -0.013 29.709 29.700 0.036 0.000 0.756 162 E HN 0.363 nan 8.360 nan 0.000 0.459 163 I N 0.719 121.321 120.570 0.054 0.000 2.286 163 I HA -0.246 3.924 4.170 0.000 0.000 0.248 163 I C 2.431 178.660 176.117 0.186 0.000 1.115 163 I CA 0.971 62.342 61.300 0.118 0.000 1.392 163 I CB -0.153 37.941 38.000 0.156 0.000 1.065 163 I HN -0.019 nan 8.210 nan 0.000 0.418 164 R N 0.411 120.992 120.500 0.134 0.000 2.115 164 R HA -0.135 4.205 4.340 0.000 0.000 0.230 164 R C 2.114 178.485 176.300 0.117 0.000 1.111 164 R CA 1.024 57.206 56.100 0.137 0.000 0.976 164 R CB -0.177 30.174 30.300 0.085 0.000 0.870 164 R HN 0.492 nan 8.270 nan 0.000 0.445 165 Q N -0.706 119.160 119.800 0.110 0.000 2.435 165 Q HA -0.056 4.284 4.340 0.000 0.000 0.207 165 Q C 0.367 176.446 176.000 0.132 0.000 0.956 165 Q CA 0.315 56.177 55.803 0.099 0.000 0.917 165 Q CB 0.021 28.810 28.738 0.085 0.000 0.997 165 Q HN 0.338 nan 8.270 nan 0.000 0.497 166 H N 0.000 119.103 119.070 0.056 0.000 2.539 166 H HA 0.000 4.556 4.556 0.000 0.000 0.296 166 H CA 0.000 56.081 56.048 0.055 0.000 1.023 166 H CB 0.000 29.803 29.762 0.068 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496