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 2xn9_1_C DATA FIRST_RESID 1 DATA SEQUENCE EDLHDKSELT DLALANAYGQ YNHPFIKENI KSDEISGEKD LIFRNQGDSG DATA SEQUENCE NDLRVKFATA DLAQKFKNKN VDIYGASFYY KcEKISENIS EcLYGGTTLN DATA SEQUENCE SEKLAQERVI GANVWVDGIQ KETELIRTNK KNVTLQELDI KIRKILSDKY DATA SEQUENCE KIYYKDSEIS KGLIEFDMKT PRDYSFDIYD LKGENDYEID KIYEDNKTLK DATA SEQUENCE SDDISHIDVN LYTKK 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.589 176.600 -0.018 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 1 E CB 0.000 29.724 29.700 0.040 0.000 0.812 2 D N 1.999 122.359 120.400 -0.067 0.000 2.361 2 D HA 0.181 4.820 4.640 -0.001 0.000 0.239 2 D C 0.217 176.477 176.300 -0.066 0.000 1.200 2 D CA 0.107 54.064 54.000 -0.072 0.000 0.915 2 D CB 0.664 41.404 40.800 -0.100 0.000 1.170 2 D HN 0.349 nan 8.370 nan 0.000 0.444 3 L N 2.116 123.328 121.223 -0.017 0.000 2.559 3 L HA -0.009 4.330 4.340 -0.001 0.000 0.274 3 L C 0.958 177.868 176.870 0.067 0.000 1.205 3 L CA 0.380 55.269 54.840 0.081 0.000 0.907 3 L CB 0.018 42.129 42.059 0.086 0.000 1.153 3 L HN 0.270 nan 8.230 nan 0.000 0.490 4 H N 1.999 121.143 119.070 0.123 0.000 2.629 4 H HA 0.048 4.603 4.556 -0.001 0.000 0.357 4 H C -0.658 174.748 175.328 0.130 0.000 1.121 4 H CA -0.267 55.851 56.048 0.118 0.000 1.406 4 H CB 1.399 31.249 29.762 0.146 0.000 1.456 4 H HN 0.563 nan 8.280 nan 0.000 0.579 5 D N 1.170 121.652 120.400 0.136 0.000 2.255 5 D HA 0.029 4.668 4.640 -0.001 0.000 0.249 5 D C 1.295 177.524 176.300 -0.118 0.000 1.078 5 D CA -0.366 53.636 54.000 0.002 0.000 0.896 5 D CB 1.192 41.975 40.800 -0.028 0.000 1.194 5 D HN 0.440 nan 8.370 nan 0.000 0.429 6 K N 1.079 121.198 120.400 -0.469 0.000 2.113 6 K HA -0.199 4.120 4.320 -0.001 0.000 0.208 6 K C 1.743 178.222 176.600 -0.202 0.000 1.047 6 K CA 1.642 57.557 56.287 -0.619 0.000 0.928 6 K CB -0.079 31.928 32.500 -0.821 0.000 0.716 6 K HN 0.500 nan 8.250 nan 0.000 0.446 7 S N 0.261 115.878 115.700 -0.138 0.000 2.465 7 S HA -0.164 4.305 4.470 -0.001 0.000 0.241 7 S C 1.408 175.996 174.600 -0.021 0.000 1.000 7 S CA 1.344 59.505 58.200 -0.065 0.000 0.964 7 S CB -0.264 62.904 63.200 -0.053 0.000 0.763 7 S HN 0.418 nan 8.310 nan 0.000 0.512 8 E N 0.473 120.673 120.200 0.000 0.000 2.358 8 E HA 0.172 4.521 4.350 -0.001 0.000 0.195 8 E C -0.027 176.602 176.600 0.047 0.000 1.010 8 E CA 0.213 56.637 56.400 0.040 0.000 0.856 8 E CB -0.103 29.653 29.700 0.094 0.000 0.795 8 E HN 0.569 nan 8.360 nan 0.000 0.504 9 L N 1.615 122.865 121.223 0.046 0.000 2.334 9 L HA 0.173 4.512 4.340 -0.001 0.000 0.277 9 L C 0.709 177.612 176.870 0.054 0.000 1.075 9 L CA -0.823 54.056 54.840 0.066 0.000 0.804 9 L CB 1.160 43.286 42.059 0.113 0.000 1.174 9 L HN -0.010 nan 8.230 nan 0.000 0.438 10 T N -2.485 112.100 114.554 0.051 0.000 2.926 10 T HA 0.022 4.371 4.350 -0.001 0.000 0.307 10 T C 0.749 175.484 174.700 0.057 0.000 1.059 10 T CA -0.659 61.469 62.100 0.046 0.000 1.122 10 T CB 0.822 69.714 68.868 0.040 0.000 0.972 10 T HN 0.552 nan 8.240 nan 0.000 0.545 11 D N 0.875 121.306 120.400 0.052 0.000 2.149 11 D HA -0.134 4.506 4.640 -0.001 0.000 0.194 11 D C 1.861 178.202 176.300 0.070 0.000 1.001 11 D CA 1.200 55.237 54.000 0.063 0.000 0.849 11 D CB -0.388 40.441 40.800 0.050 0.000 0.939 11 D HN 0.507 nan 8.370 nan 0.000 0.449 12 L N 0.602 121.859 121.223 0.055 0.000 2.042 12 L HA -0.141 4.198 4.340 -0.001 0.000 0.210 12 L C 2.079 178.986 176.870 0.062 0.000 1.076 12 L CA 2.063 56.936 54.840 0.054 0.000 0.749 12 L CB -0.846 41.238 42.059 0.042 0.000 0.893 12 L HN 0.024 nan 8.230 nan 0.000 0.432 13 A N -0.848 122.008 122.820 0.059 0.000 1.908 13 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 13 A C 2.154 179.772 177.584 0.057 0.000 1.181 13 A CA 1.942 54.009 52.037 0.051 0.000 0.627 13 A CB -0.843 18.189 19.000 0.054 0.000 0.818 13 A HN 0.432 nan 8.150 nan 0.000 0.445 14 L N -0.612 120.675 121.223 0.107 0.000 2.056 14 L HA -0.047 4.293 4.340 -0.001 0.000 0.207 14 L C 2.961 179.928 176.870 0.162 0.000 1.078 14 L CA 1.849 56.789 54.840 0.166 0.000 0.749 14 L CB -1.360 40.837 42.059 0.230 0.000 0.901 14 L HN 0.409 nan 8.230 nan 0.000 0.433 15 A N -0.557 122.349 122.820 0.143 0.000 1.902 15 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 15 A C 2.117 179.797 177.584 0.161 0.000 1.181 15 A CA 1.709 53.838 52.037 0.154 0.000 0.623 15 A CB -0.551 18.510 19.000 0.102 0.000 0.818 15 A HN 0.466 nan 8.150 nan 0.000 0.443 16 N N 0.422 119.180 118.700 0.096 0.000 2.166 16 N HA -0.083 4.657 4.740 -0.001 0.000 0.186 16 N C 1.865 177.379 175.510 0.006 0.000 1.019 16 N CA 1.549 54.640 53.050 0.069 0.000 0.856 16 N CB -0.554 37.963 38.487 0.050 0.000 0.993 16 N HN 0.465 nan 8.380 nan 0.000 0.426 17 A N 0.120 122.889 122.820 -0.085 0.000 1.873 17 A HA -0.170 4.149 4.320 -0.001 0.000 0.215 17 A C 2.147 179.646 177.584 -0.143 0.000 1.186 17 A CA 1.055 52.929 52.037 -0.272 0.000 0.616 17 A CB -1.104 17.451 19.000 -0.741 0.000 0.823 17 A HN 0.395 nan 8.150 nan 0.000 0.442 18 Y N 0.830 121.082 120.300 -0.080 0.000 2.102 18 Y HA -0.232 4.317 4.550 -0.002 0.000 0.280 18 Y C 2.465 178.448 175.900 0.140 0.000 1.178 18 Y CA 1.922 60.123 58.100 0.168 0.000 1.146 18 Y CB -0.636 37.949 38.460 0.208 0.000 0.968 18 Y HN 0.252 nan 8.280 nan 0.000 0.504 19 G N -0.741 108.230 108.800 0.286 0.000 2.408 19 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.217 19 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.217 19 G C 1.418 176.393 174.900 0.126 0.000 1.150 19 G CA 0.764 46.035 45.100 0.285 0.000 0.776 19 G HN 0.344 nan 8.290 nan 0.000 0.542 20 Q N -0.138 119.642 119.800 -0.032 0.000 2.079 20 Q HA -0.033 4.307 4.340 -0.001 0.000 0.200 20 Q C 2.087 177.912 176.000 -0.291 0.000 0.974 20 Q CA 1.099 56.784 55.803 -0.196 0.000 0.840 20 Q CB -0.378 28.125 28.738 -0.392 0.000 0.898 20 Q HN 0.744 nan 8.270 nan 0.000 0.430 21 Y N 0.133 120.410 120.300 -0.039 0.000 2.523 21 Y HA 0.108 4.657 4.550 -0.002 0.000 0.279 21 Y C 1.783 177.583 175.900 -0.166 0.000 1.139 21 Y CA 0.155 58.221 58.100 -0.055 0.000 1.296 21 Y CB 0.317 38.790 38.460 0.021 0.000 1.045 21 Y HN 0.184 nan 8.280 nan 0.000 0.538 22 N N -0.793 117.774 118.700 -0.222 0.000 2.356 22 N HA -0.005 4.734 4.740 -0.001 0.000 0.178 22 N C -0.424 174.691 175.510 -0.659 0.000 1.075 22 N CA 0.580 53.331 53.050 -0.497 0.000 0.889 22 N CB 0.196 38.202 38.487 -0.803 0.000 0.999 22 N HN 0.455 nan 8.380 nan 0.000 0.464 23 H N 0.197 119.256 119.070 -0.018 0.000 2.511 23 H HA 0.252 4.807 4.556 -0.002 0.000 0.228 23 H C -2.345 172.973 175.328 -0.016 0.000 1.424 23 H CA -1.241 54.806 56.048 -0.001 0.000 1.321 23 H CB 0.899 30.686 29.762 0.041 0.000 1.720 23 H HN 0.147 nan 8.280 nan 0.000 0.512 24 P HA 0.027 nan 4.420 nan 0.000 0.276 24 P C -0.422 176.837 177.300 -0.068 0.000 1.252 24 P CA -0.490 62.587 63.100 -0.038 0.000 0.802 24 P CB 1.321 32.972 31.700 -0.083 0.000 1.035 25 F N 1.906 121.722 119.950 -0.225 0.000 2.411 25 F HA 0.470 4.996 4.527 -0.001 0.000 0.355 25 F C -0.370 175.202 175.800 -0.380 0.000 1.117 25 F CA -0.598 57.249 58.000 -0.255 0.000 1.139 25 F CB 0.169 39.029 39.000 -0.234 0.000 1.120 25 F HN 0.064 nan 8.300 nan 0.000 0.493 26 I N 7.126 127.068 120.570 -1.047 0.000 2.448 26 I HA 0.360 4.529 4.170 -0.001 0.000 0.281 26 I C -0.697 174.867 176.117 -0.922 0.000 1.027 26 I CA -0.494 60.234 61.300 -0.954 0.000 1.111 26 I CB 1.319 38.827 38.000 -0.820 0.000 1.236 26 I HN 0.537 nan 8.210 nan 0.000 0.452 27 K N 5.321 125.246 120.400 -0.791 0.000 2.464 27 K HA 0.544 4.864 4.320 -0.001 0.000 0.253 27 K C -1.086 175.365 176.600 -0.250 0.000 0.933 27 K CA -0.684 55.302 56.287 -0.502 0.000 0.801 27 K CB 2.440 34.644 32.500 -0.493 0.000 1.271 27 K HN 0.480 nan 8.250 nan 0.000 0.430 28 E N 1.722 121.826 120.200 -0.160 0.000 2.202 28 E HA 0.140 4.489 4.350 -0.001 0.000 0.272 28 E C -0.829 175.744 176.600 -0.046 0.000 0.951 28 E CA -0.725 55.625 56.400 -0.083 0.000 0.813 28 E CB 1.412 31.079 29.700 -0.056 0.000 1.151 28 E HN 0.720 nan 8.360 nan 0.000 0.398 29 N N 2.178 120.869 118.700 -0.014 0.000 2.681 29 N HA -0.176 4.563 4.740 -0.001 0.000 0.259 29 N C -0.840 174.693 175.510 0.038 0.000 1.066 29 N CA 0.009 53.072 53.050 0.020 0.000 0.717 29 N CB -0.946 37.552 38.487 0.018 0.000 0.885 29 N HN 0.514 nan 8.380 nan 0.000 0.547 30 I N -2.454 118.149 120.570 0.054 0.000 3.108 30 I HA 0.719 4.888 4.170 -0.001 0.000 0.312 30 I C -0.757 175.528 176.117 0.280 0.000 1.095 30 I CA -0.984 60.392 61.300 0.127 0.000 1.000 30 I CB 2.224 40.256 38.000 0.053 0.000 1.229 30 I HN 0.135 nan 8.210 nan 0.000 0.454 31 K N 1.651 122.302 120.400 0.420 0.000 2.543 31 K HA 0.493 4.812 4.320 -0.001 0.000 0.255 31 K C -1.762 174.916 176.600 0.129 0.000 0.934 31 K CA -0.394 56.102 56.287 0.347 0.000 0.810 31 K CB 2.166 34.767 32.500 0.169 0.000 1.315 31 K HN 0.832 nan 8.250 nan 0.000 0.433 32 S N 2.369 117.963 115.700 -0.177 0.000 2.561 32 S HA 0.266 4.735 4.470 -0.001 0.000 0.303 32 S C -1.002 173.465 174.600 -0.223 0.000 1.110 32 S CA -0.568 57.324 58.200 -0.514 0.000 1.034 32 S CB 1.410 63.834 63.200 -1.294 0.000 1.010 32 S HN 0.693 nan 8.310 nan 0.000 0.482 33 D N 3.201 123.508 120.400 -0.155 0.000 2.738 33 D HA 0.265 4.904 4.640 -0.001 0.000 0.246 33 D C -0.305 175.941 176.300 -0.091 0.000 1.270 33 D CA 0.098 54.045 54.000 -0.088 0.000 0.833 33 D CB 0.163 40.933 40.800 -0.049 0.000 1.040 33 D HN 0.672 nan 8.370 nan 0.000 0.487 34 E N 0.800 120.922 120.200 -0.130 0.000 2.281 34 E HA 0.222 4.571 4.350 -0.001 0.000 0.266 34 E C -1.017 175.533 176.600 -0.084 0.000 0.893 34 E CA -0.648 55.690 56.400 -0.102 0.000 0.798 34 E CB 0.961 30.591 29.700 -0.117 0.000 1.245 34 E HN 0.009 nan 8.360 nan 0.000 0.410 35 I N 2.652 123.200 120.570 -0.038 0.000 2.428 35 I HA 0.344 4.513 4.170 -0.001 0.000 0.296 35 I C 0.140 176.253 176.117 -0.006 0.000 0.985 35 I CA -0.484 60.814 61.300 -0.003 0.000 1.260 35 I CB 1.488 39.497 38.000 0.015 0.000 1.389 35 I HN 0.436 nan 8.210 nan 0.000 0.484 36 S N 3.073 118.777 115.700 0.007 0.000 2.541 36 S HA 0.620 5.090 4.470 -0.001 0.000 0.280 36 S C 0.430 175.042 174.600 0.019 0.000 1.112 36 S CA 0.211 58.412 58.200 0.001 0.000 0.925 36 S CB 1.666 64.854 63.200 -0.019 0.000 1.067 36 S HN 1.136 nan 8.310 nan 0.000 0.479 37 G N 4.046 112.856 108.800 0.016 0.000 2.283 37 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.280 37 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.280 37 G C 0.616 175.542 174.900 0.044 0.000 1.029 37 G CA 1.704 46.821 45.100 0.028 0.000 0.840 37 G HN 1.797 nan 8.290 nan 0.000 0.505 38 E N -2.894 117.331 120.200 0.041 0.000 4.074 38 E HA -0.445 3.904 4.350 -0.001 0.000 0.282 38 E C 1.432 178.080 176.600 0.081 0.000 0.675 38 E CA 2.253 58.682 56.400 0.049 0.000 1.151 38 E CB -1.507 28.216 29.700 0.039 0.000 1.639 38 E HN 0.625 nan 8.360 nan 0.000 0.409 39 K N 0.595 121.060 120.400 0.109 0.000 2.244 39 K HA 0.091 4.410 4.320 -0.001 0.000 0.200 39 K C 0.119 176.880 176.600 0.268 0.000 1.052 39 K CA 0.693 57.089 56.287 0.182 0.000 0.980 39 K CB 0.249 32.857 32.500 0.179 0.000 0.838 39 K HN 0.165 nan 8.250 nan 0.000 0.481 40 D N 0.837 121.334 120.400 0.161 0.000 2.283 40 D HA 0.230 4.870 4.640 -0.001 0.000 0.248 40 D C -0.346 176.029 176.300 0.124 0.000 1.072 40 D CA -0.083 53.986 54.000 0.115 0.000 0.929 40 D CB 1.398 42.202 40.800 0.007 0.000 1.182 40 D HN -0.054 nan 8.370 nan 0.000 0.433 41 L N 1.638 122.937 121.223 0.126 0.000 2.329 41 L HA 0.413 4.753 4.340 -0.001 0.000 0.279 41 L C -0.574 176.254 176.870 -0.069 0.000 1.014 41 L CA -0.900 53.971 54.840 0.052 0.000 0.814 41 L CB 1.545 43.720 42.059 0.192 0.000 1.257 41 L HN 0.124 nan 8.230 nan 0.000 0.424 42 I N 3.117 123.540 120.570 -0.246 0.000 2.362 42 I HA 0.314 4.484 4.170 -0.001 0.000 0.289 42 I C -0.753 175.128 176.117 -0.394 0.000 0.994 42 I CA -0.302 60.878 61.300 -0.200 0.000 1.158 42 I CB 1.299 39.219 38.000 -0.133 0.000 1.315 42 I HN 0.320 nan 8.210 nan 0.000 0.451 43 F N 5.152 125.061 119.950 -0.069 0.000 2.366 43 F HA 0.468 4.994 4.527 -0.001 0.000 0.366 43 F C 0.882 176.645 175.800 -0.063 0.000 1.096 43 F CA -0.705 57.265 58.000 -0.049 0.000 1.060 43 F CB 0.846 39.818 39.000 -0.046 0.000 1.282 43 F HN 0.251 nan 8.300 nan 0.000 0.450 44 R N 3.237 123.775 120.500 0.063 0.000 2.442 44 R HA 0.144 4.483 4.340 -0.001 0.000 0.291 44 R C 0.546 176.871 176.300 0.041 0.000 1.069 44 R CA 0.002 56.117 56.100 0.026 0.000 1.022 44 R CB 0.218 30.517 30.300 -0.002 0.000 0.976 44 R HN 0.691 nan 8.270 nan 0.000 0.443 45 N N 1.681 120.391 118.700 0.017 0.000 2.713 45 N HA -0.238 4.501 4.740 -0.001 0.000 0.251 45 N C 0.047 175.577 175.510 0.033 0.000 1.117 45 N CA 0.955 54.015 53.050 0.017 0.000 0.770 45 N CB -0.584 37.914 38.487 0.020 0.000 1.137 45 N HN 0.715 nan 8.380 nan 0.000 0.566 46 Q N -0.298 119.528 119.800 0.044 0.000 2.356 46 Q HA 0.167 4.506 4.340 -0.001 0.000 0.205 46 Q C 1.455 177.492 176.000 0.061 0.000 0.901 46 Q CA 0.608 56.458 55.803 0.077 0.000 0.938 46 Q CB 0.568 29.389 28.738 0.139 0.000 1.081 46 Q HN 0.457 nan 8.270 nan 0.000 0.517 47 G N 0.663 109.406 108.800 -0.096 0.000 2.563 47 G HA2 0.077 4.036 3.960 -0.001 0.000 0.283 47 G HA3 0.077 4.036 3.960 -0.001 0.000 0.283 47 G C -0.233 174.697 174.900 0.050 0.000 1.309 47 G CA -0.534 44.409 45.100 -0.261 0.000 1.022 47 G HN 0.018 nan 8.290 nan 0.000 0.501 48 D N -0.123 120.329 120.400 0.087 0.000 2.583 48 D HA 0.066 4.705 4.640 -0.001 0.000 0.232 48 D C 0.907 177.257 176.300 0.084 0.000 1.128 48 D CA 0.989 55.078 54.000 0.147 0.000 0.859 48 D CB 0.719 41.615 40.800 0.160 0.000 1.169 48 D HN 0.321 nan 8.370 nan 0.000 0.481 49 S N 1.415 117.157 115.700 0.069 0.000 3.477 49 S HA -0.201 4.268 4.470 -0.001 0.000 0.357 49 S C 1.256 175.874 174.600 0.030 0.000 1.083 49 S CA 1.076 59.300 58.200 0.041 0.000 1.042 49 S CB -1.293 61.926 63.200 0.031 0.000 0.911 49 S HN 0.990 nan 8.310 nan 0.000 0.490 50 G N -0.101 108.719 108.800 0.032 0.000 2.157 50 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.248 50 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.248 50 G C -0.112 174.791 174.900 0.006 0.000 0.979 50 G CA 0.050 45.162 45.100 0.020 0.000 0.650 50 G HN 0.632 nan 8.290 nan 0.000 0.529 51 N N 1.542 120.244 118.700 0.003 0.000 2.344 51 N HA 0.258 4.997 4.740 -0.001 0.000 0.236 51 N C 0.124 175.600 175.510 -0.056 0.000 1.279 51 N CA 0.202 53.243 53.050 -0.015 0.000 0.882 51 N CB 0.366 38.853 38.487 -0.000 0.000 1.110 51 N HN 0.270 nan 8.380 nan 0.000 0.436 52 D N 0.420 120.783 120.400 -0.061 0.000 2.362 52 D HA 0.198 4.837 4.640 -0.001 0.000 0.242 52 D C -0.120 176.083 176.300 -0.162 0.000 1.132 52 D CA -0.077 53.875 54.000 -0.079 0.000 0.907 52 D CB 0.723 41.485 40.800 -0.064 0.000 1.195 52 D HN 0.208 nan 8.370 nan 0.000 0.429 53 L N 1.721 122.854 121.223 -0.150 0.000 2.325 53 L HA 0.342 4.682 4.340 -0.001 0.000 0.281 53 L C -0.490 176.302 176.870 -0.130 0.000 1.004 53 L CA -0.496 54.192 54.840 -0.252 0.000 0.823 53 L CB 1.235 43.084 42.059 -0.351 0.000 1.236 53 L HN 0.242 nan 8.230 nan 0.000 0.415 54 R N 4.688 125.044 120.500 -0.240 0.000 2.239 54 R HA 0.555 4.894 4.340 -0.001 0.000 0.332 54 R C -1.595 174.546 176.300 -0.265 0.000 0.988 54 R CA -0.553 55.427 56.100 -0.199 0.000 0.859 54 R CB 0.994 31.154 30.300 -0.234 0.000 1.148 54 R HN 0.533 nan 8.270 nan 0.000 0.482 55 V N 5.952 125.775 119.914 -0.152 0.000 2.368 55 V HA 0.205 4.324 4.120 -0.001 0.000 0.266 55 V C -0.001 175.827 176.094 -0.442 0.000 1.045 55 V CA -0.312 61.818 62.300 -0.283 0.000 0.899 55 V CB 1.060 32.795 31.823 -0.147 0.000 1.006 55 V HN 0.670 nan 8.190 nan 0.000 0.470 56 K N 5.237 125.342 120.400 -0.491 0.000 2.185 56 K HA 0.647 4.966 4.320 -0.001 0.000 0.269 56 K C -1.030 175.364 176.600 -0.343 0.000 0.987 56 K CA -0.190 55.902 56.287 -0.325 0.000 0.865 56 K CB 1.486 33.853 32.500 -0.223 0.000 1.090 56 K HN 0.425 nan 8.250 nan 0.000 0.450 57 F N -0.218 119.839 119.950 0.179 0.000 2.575 57 F HA 0.351 4.878 4.527 -0.001 0.000 0.330 57 F C 1.245 177.150 175.800 0.176 0.000 1.056 57 F CA -0.864 57.250 58.000 0.191 0.000 0.964 57 F CB 1.435 40.535 39.000 0.166 0.000 1.258 57 F HN 0.578 nan 8.300 nan 0.000 0.484 58 A N -0.108 122.930 122.820 0.364 0.000 2.014 58 A HA 0.111 4.430 4.320 -0.001 0.000 0.218 58 A C 0.798 178.492 177.584 0.183 0.000 1.163 58 A CA 1.554 53.724 52.037 0.221 0.000 0.652 58 A CB -0.680 18.418 19.000 0.163 0.000 0.808 58 A HN 0.713 nan 8.150 nan 0.000 0.449 59 T N -6.082 108.592 114.554 0.199 0.000 2.903 59 T HA 0.632 4.982 4.350 -0.001 0.000 0.299 59 T C 0.746 175.510 174.700 0.107 0.000 1.093 59 T CA -0.003 62.170 62.100 0.122 0.000 1.002 59 T CB 1.601 70.511 68.868 0.071 0.000 1.127 59 T HN 0.546 nan 8.240 nan 0.000 0.488 60 A N 1.326 124.189 122.820 0.071 0.000 1.972 60 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 60 A C 1.711 179.292 177.584 -0.006 0.000 1.169 60 A CA 1.943 54.008 52.037 0.047 0.000 0.635 60 A CB -1.101 17.921 19.000 0.036 0.000 0.810 60 A HN 0.899 nan 8.150 nan 0.000 0.446 61 D N -0.119 120.266 120.400 -0.024 0.000 2.144 61 D HA -0.087 4.552 4.640 -0.001 0.000 0.200 61 D C 1.821 178.037 176.300 -0.139 0.000 0.978 61 D CA 0.728 54.688 54.000 -0.067 0.000 0.833 61 D CB -0.248 40.521 40.800 -0.051 0.000 0.961 61 D HN 0.425 nan 8.370 nan 0.000 0.470 62 L N 0.353 121.480 121.223 -0.160 0.000 2.042 62 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 62 L C 2.357 178.871 176.870 -0.594 0.000 1.076 62 L CA 1.250 55.879 54.840 -0.352 0.000 0.749 62 L CB -0.349 41.517 42.059 -0.322 0.000 0.893 62 L HN 0.049 nan 8.230 nan 0.000 0.432 63 A N -1.002 121.571 122.820 -0.412 0.000 1.930 63 A HA -0.245 4.074 4.320 -0.001 0.000 0.217 63 A C 2.151 179.702 177.584 -0.054 0.000 1.175 63 A CA 1.436 53.381 52.037 -0.154 0.000 0.627 63 A CB -0.396 18.703 19.000 0.166 0.000 0.815 63 A HN 0.354 nan 8.150 nan 0.000 0.443 64 Q N -0.153 119.597 119.800 -0.083 0.000 2.167 64 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 64 Q C 2.018 177.944 176.000 -0.124 0.000 0.970 64 Q CA 1.792 57.553 55.803 -0.070 0.000 0.855 64 Q CB -0.228 28.473 28.738 -0.061 0.000 0.911 64 Q HN 0.691 nan 8.270 nan 0.000 0.438 65 K N -0.900 119.359 120.400 -0.235 0.000 2.063 65 K HA -0.153 4.166 4.320 -0.001 0.000 0.208 65 K C 1.060 177.376 176.600 -0.473 0.000 1.048 65 K CA 1.460 57.498 56.287 -0.415 0.000 0.928 65 K CB -0.068 32.052 32.500 -0.633 0.000 0.713 65 K HN 0.246 nan 8.250 nan 0.000 0.442 66 F N 0.943 120.842 119.950 -0.085 0.000 2.714 66 F HA 0.173 4.700 4.527 -0.001 0.000 0.294 66 F C 0.672 176.493 175.800 0.035 0.000 1.120 66 F CA -0.318 57.687 58.000 0.010 0.000 1.398 66 F CB 0.123 39.174 39.000 0.085 0.000 1.120 66 F HN -0.166 nan 8.300 nan 0.000 0.589 67 K N 2.039 122.520 120.400 0.135 0.000 2.511 67 K HA -0.225 4.094 4.320 -0.001 0.000 0.277 67 K C 0.566 177.196 176.600 0.049 0.000 1.025 67 K CA 0.508 56.834 56.287 0.066 0.000 1.112 67 K CB -0.080 32.431 32.500 0.018 0.000 0.859 67 K HN 0.196 nan 8.250 nan 0.000 0.485 68 N N 2.085 120.807 118.700 0.037 0.000 2.714 68 N HA -0.181 4.559 4.740 -0.001 0.000 0.250 68 N C -1.617 173.935 175.510 0.071 0.000 1.117 68 N CA 1.309 54.382 53.050 0.037 0.000 0.719 68 N CB -0.521 37.974 38.487 0.013 0.000 1.081 68 N HN 0.512 nan 8.380 nan 0.000 0.557 69 K N 0.282 120.759 120.400 0.127 0.000 2.156 69 K HA 0.384 4.703 4.320 -0.001 0.000 0.254 69 K C -0.194 176.518 176.600 0.187 0.000 0.950 69 K CA -0.553 55.826 56.287 0.153 0.000 0.849 69 K CB 0.683 33.298 32.500 0.192 0.000 1.100 69 K HN 0.192 nan 8.250 nan 0.000 0.434 70 N N 2.058 120.846 118.700 0.146 0.000 2.400 70 N HA 0.033 4.772 4.740 -0.001 0.000 0.278 70 N C -0.405 175.194 175.510 0.148 0.000 1.247 70 N CA -0.205 52.927 53.050 0.137 0.000 0.970 70 N CB 0.237 38.780 38.487 0.093 0.000 1.312 70 N HN 0.259 nan 8.380 nan 0.000 0.488 71 V N -0.359 119.653 119.914 0.163 0.000 3.093 71 V HA 0.547 4.667 4.120 -0.001 0.000 0.320 71 V C -0.280 175.830 176.094 0.027 0.000 1.093 71 V CA -0.902 61.468 62.300 0.116 0.000 1.016 71 V CB 2.213 34.107 31.823 0.119 0.000 1.096 71 V HN 0.238 nan 8.190 nan 0.000 0.452 72 D N 1.667 122.061 120.400 -0.010 0.000 2.256 72 D HA 0.628 5.267 4.640 -0.001 0.000 0.246 72 D C -0.684 175.570 176.300 -0.078 0.000 1.042 72 D CA -0.110 53.864 54.000 -0.043 0.000 0.841 72 D CB 2.004 42.798 40.800 -0.010 0.000 1.223 72 D HN 0.489 nan 8.370 nan 0.000 0.470 73 I N 1.777 122.282 120.570 -0.108 0.000 2.474 73 I HA 0.355 4.524 4.170 -0.001 0.000 0.294 73 I C -0.946 175.139 176.117 -0.053 0.000 1.005 73 I CA -0.732 60.514 61.300 -0.090 0.000 1.113 73 I CB 1.565 39.509 38.000 -0.093 0.000 1.289 73 I HN 0.405 nan 8.210 nan 0.000 0.436 74 Y N 4.011 124.241 120.300 -0.117 0.000 2.325 74 Y HA 0.588 5.137 4.550 -0.001 0.000 0.336 74 Y C -0.255 175.579 175.900 -0.110 0.000 1.130 74 Y CA -0.400 57.627 58.100 -0.121 0.000 1.264 74 Y CB 1.466 39.854 38.460 -0.120 0.000 1.128 74 Y HN 0.745 nan 8.280 nan 0.000 0.469 75 G N 1.856 110.712 108.800 0.093 0.000 2.623 75 G HA2 0.581 4.541 3.960 -0.001 0.000 0.290 75 G HA3 0.581 4.541 3.960 -0.001 0.000 0.290 75 G C -1.704 173.203 174.900 0.010 0.000 1.437 75 G CA -0.516 44.610 45.100 0.044 0.000 0.798 75 G HN 0.729 nan 8.290 nan 0.000 0.488 76 A N 0.550 123.365 122.820 -0.008 0.000 2.396 76 A HA 0.607 4.926 4.320 -0.001 0.000 0.279 76 A C 0.762 178.398 177.584 0.087 0.000 1.165 76 A CA 0.342 52.384 52.037 0.008 0.000 0.824 76 A CB -0.267 18.699 19.000 -0.056 0.000 1.100 76 A HN 1.785 nan 8.150 nan 0.000 0.516 77 S N 2.304 118.022 115.700 0.030 0.000 2.489 77 S HA 0.833 5.303 4.470 -0.001 0.000 0.291 77 S C -0.377 174.197 174.600 -0.043 0.000 1.151 77 S CA -0.627 57.506 58.200 -0.112 0.000 1.082 77 S CB 0.667 63.758 63.200 -0.183 0.000 1.019 77 S HN 0.998 nan 8.310 nan 0.000 0.492 78 F N -0.410 119.389 119.950 -0.250 0.000 2.640 78 F HA 0.742 5.268 4.527 -0.001 0.000 0.324 78 F C -0.264 175.318 175.800 -0.362 0.000 1.077 78 F CA -1.457 56.438 58.000 -0.176 0.000 0.965 78 F CB 0.724 39.725 39.000 0.002 0.000 1.351 78 F HN 0.448 nan 8.300 nan 0.000 0.487 79 Y N -1.008 119.405 120.300 0.188 0.000 2.638 79 Y HA 0.201 4.750 4.550 -0.001 0.000 0.275 79 Y C 0.161 176.191 175.900 0.217 0.000 1.122 79 Y CA -0.008 58.138 58.100 0.077 0.000 1.266 79 Y CB -0.059 38.437 38.460 0.061 0.000 1.317 79 Y HN 0.591 nan 8.280 nan 0.000 0.501 80 Y N 3.516 124.031 120.300 0.359 0.000 2.496 80 Y HA 0.178 4.727 4.550 -0.001 0.000 0.334 80 Y C 0.637 176.640 175.900 0.173 0.000 1.080 80 Y CA -0.854 57.375 58.100 0.214 0.000 1.355 80 Y CB 0.117 38.679 38.460 0.170 0.000 1.193 80 Y HN 0.121 nan 8.280 nan 0.000 0.523 81 K N 2.482 122.653 120.400 -0.381 0.000 3.391 81 K HA -0.263 4.056 4.320 -0.001 0.000 0.307 81 K C -0.138 176.376 176.600 -0.144 0.000 1.304 81 K CA 0.872 56.846 56.287 -0.522 0.000 0.904 81 K CB -2.051 29.718 32.500 -1.217 0.000 1.293 81 K HN 0.662 nan 8.250 nan 0.000 0.470 82 c N 2.793 121.387 118.600 -0.010 0.000 2.624 82 c HA 0.183 4.752 4.570 -0.001 0.000 0.397 82 c C 1.089 175.113 174.090 -0.110 0.000 1.331 82 c CA -0.439 55.813 56.329 -0.128 0.000 1.716 82 c CB -0.615 41.721 42.510 -0.290 0.000 2.452 82 c HN 0.387 nan 8.230 nan 0.000 0.586 83 E N 4.427 124.559 120.200 -0.112 0.000 2.376 83 E HA 0.147 4.496 4.350 -0.001 0.000 0.266 83 E C -0.130 176.420 176.600 -0.084 0.000 1.009 83 E CA -0.022 56.327 56.400 -0.085 0.000 0.902 83 E CB 0.565 30.223 29.700 -0.071 0.000 0.972 83 E HN 0.646 nan 8.360 nan 0.000 0.439 84 K N 3.493 123.858 120.400 -0.058 0.000 2.295 84 K HA 0.098 4.417 4.320 -0.001 0.000 0.270 84 K C 0.459 177.028 176.600 -0.050 0.000 1.011 84 K CA -0.010 56.246 56.287 -0.051 0.000 0.953 84 K CB 0.719 33.201 32.500 -0.031 0.000 0.956 84 K HN 0.520 nan 8.250 nan 0.000 0.477 85 I N 0.464 121.003 120.570 -0.051 0.000 3.616 85 I HA 0.028 4.197 4.170 -0.001 0.000 0.296 85 I C 0.304 176.400 176.117 -0.034 0.000 1.226 85 I CA 0.590 61.862 61.300 -0.045 0.000 1.394 85 I CB 0.390 38.358 38.000 -0.054 0.000 1.171 85 I HN 0.703 nan 8.210 nan 0.000 0.442 86 S N -1.316 114.365 115.700 -0.032 0.000 2.921 86 S HA 0.398 4.867 4.470 -0.001 0.000 0.315 86 S C 0.603 175.190 174.600 -0.020 0.000 1.087 86 S CA -0.525 57.660 58.200 -0.024 0.000 0.877 86 S CB 0.622 63.809 63.200 -0.022 0.000 1.340 86 S HN 0.088 nan 8.310 nan 0.000 0.622 87 E N 0.803 120.994 120.200 -0.016 0.000 2.502 87 E HA 0.131 4.480 4.350 -0.001 0.000 0.194 87 E C 0.016 176.608 176.600 -0.012 0.000 1.062 87 E CA -0.007 56.385 56.400 -0.013 0.000 0.867 87 E CB -0.372 29.321 29.700 -0.011 0.000 0.888 87 E HN 0.457 nan 8.360 nan 0.000 0.510 88 N N 1.125 119.817 118.700 -0.014 0.000 2.444 88 N HA 0.042 4.782 4.740 -0.001 0.000 0.255 88 N C -0.230 175.274 175.510 -0.010 0.000 1.255 88 N CA -0.180 52.863 53.050 -0.012 0.000 0.933 88 N CB 0.575 39.054 38.487 -0.013 0.000 1.143 88 N HN -0.154 nan 8.380 nan 0.000 0.453 89 I N 1.033 121.603 120.570 -0.001 0.000 2.683 89 I HA -0.024 4.146 4.170 -0.001 0.000 0.286 89 I C 0.631 176.758 176.117 0.017 0.000 1.175 89 I CA 0.076 61.389 61.300 0.021 0.000 1.429 89 I CB 0.258 38.278 38.000 0.034 0.000 1.371 89 I HN 0.444 nan 8.210 nan 0.000 0.569 90 S N 5.133 120.838 115.700 0.009 0.000 2.475 90 S HA 0.530 4.999 4.470 -0.001 0.000 0.298 90 S C -0.617 173.901 174.600 -0.138 0.000 1.119 90 S CA -0.870 57.286 58.200 -0.073 0.000 1.085 90 S CB 1.889 65.030 63.200 -0.098 0.000 1.028 90 S HN 0.682 nan 8.310 nan 0.000 0.489 91 E N 1.393 121.399 120.200 -0.323 0.000 2.199 91 E HA 0.515 4.864 4.350 -0.001 0.000 0.265 91 E C -1.250 174.929 176.600 -0.703 0.000 0.882 91 E CA -0.778 55.236 56.400 -0.643 0.000 0.759 91 E CB 1.370 30.671 29.700 -0.666 0.000 1.148 91 E HN 0.788 nan 8.360 nan 0.000 0.412 92 c N 3.522 121.542 118.600 -0.967 0.000 2.407 92 c HA 0.802 5.372 4.570 -0.001 0.000 0.366 92 c C -0.695 172.762 174.090 -1.055 0.000 1.213 92 c CA -0.533 55.138 56.329 -1.097 0.000 2.011 92 c CB 0.812 42.410 42.510 -1.520 0.000 2.306 92 c HN 0.812 nan 8.230 nan 0.000 0.527 93 L N 0.885 121.647 121.223 -0.768 0.000 2.735 93 L HA 0.370 4.709 4.340 -0.001 0.000 0.258 93 L C -1.880 174.776 176.870 -0.356 0.000 0.920 93 L CA -0.325 54.284 54.840 -0.386 0.000 0.958 93 L CB 1.012 42.870 42.059 -0.334 0.000 1.499 93 L HN 0.740 nan 8.230 nan 0.000 0.441 94 Y N 4.045 124.371 120.300 0.043 0.000 2.326 94 Y HA 0.581 5.131 4.550 -0.001 0.000 0.337 94 Y C 1.247 177.113 175.900 -0.057 0.000 1.023 94 Y CA 1.004 59.104 58.100 -0.000 0.000 1.143 94 Y CB 1.692 40.238 38.460 0.143 0.000 1.183 94 Y HN 0.890 nan 8.280 nan 0.000 0.485 95 G N 2.369 111.116 108.800 -0.089 0.000 2.665 95 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.326 95 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.326 95 G C 1.189 176.075 174.900 -0.023 0.000 1.231 95 G CA 0.485 45.570 45.100 -0.025 0.000 0.992 95 G HN 1.849 nan 8.290 nan 0.000 0.549 96 G N -1.502 107.320 108.800 0.037 0.000 2.269 96 G HA2 0.029 3.988 3.960 -0.001 0.000 0.277 96 G HA3 0.029 3.988 3.960 -0.001 0.000 0.277 96 G C 0.411 175.289 174.900 -0.036 0.000 1.008 96 G CA 1.770 46.869 45.100 -0.002 0.000 0.774 96 G HN 1.888 nan 8.290 nan 0.000 0.511 97 T N 0.485 114.991 114.554 -0.079 0.000 2.807 97 T HA 0.736 5.086 4.350 -0.001 0.000 0.279 97 T C 0.300 174.775 174.700 -0.374 0.000 0.993 97 T CA 0.271 62.204 62.100 -0.279 0.000 0.970 97 T CB 2.148 70.759 68.868 -0.429 0.000 0.950 97 T HN 0.950 nan 8.240 nan 0.000 0.441 98 T N 0.000 114.421 114.554 -0.221 0.000 2.841 98 T HA 0.675 5.024 4.350 -0.001 0.000 0.296 98 T C -0.731 174.043 174.700 0.123 0.000 1.166 98 T CA -1.085 61.032 62.100 0.028 0.000 1.007 98 T CB 0.681 69.582 68.868 0.054 0.000 1.253 98 T HN 0.396 nan 8.240 nan 0.000 0.511 99 L N 2.677 124.039 121.223 0.232 0.000 2.360 99 L HA 0.340 4.679 4.340 -0.001 0.000 0.276 99 L C 2.073 179.007 176.870 0.107 0.000 1.121 99 L CA -0.690 54.266 54.840 0.193 0.000 0.845 99 L CB 0.396 42.562 42.059 0.179 0.000 1.143 99 L HN 0.831 nan 8.230 nan 0.000 0.452 100 N N 1.493 120.247 118.700 0.091 0.000 2.289 100 N HA -0.181 4.559 4.740 -0.001 0.000 0.184 100 N C 1.590 177.130 175.510 0.050 0.000 1.016 100 N CA 1.491 54.576 53.050 0.058 0.000 0.872 100 N CB 0.366 38.884 38.487 0.052 0.000 0.973 100 N HN 0.812 nan 8.380 nan 0.000 0.433 101 S N -0.190 115.544 115.700 0.056 0.000 2.406 101 S HA -0.009 4.460 4.470 -0.001 0.000 0.228 101 S C 0.800 175.423 174.600 0.039 0.000 1.020 101 S CA 0.371 58.597 58.200 0.043 0.000 0.965 101 S CB -0.244 62.981 63.200 0.042 0.000 0.798 101 S HN 0.274 nan 8.310 nan 0.000 0.488 102 E N 2.267 122.496 120.200 0.047 0.000 1.999 102 E HA 0.162 4.512 4.350 -0.001 0.000 0.296 102 E C -0.550 176.071 176.600 0.035 0.000 1.187 102 E CA 0.040 56.465 56.400 0.043 0.000 1.229 102 E CB 0.148 29.881 29.700 0.055 0.000 1.131 102 E HN 0.309 nan 8.360 nan 0.000 0.478 103 K N 1.543 121.960 120.400 0.027 0.000 2.156 103 K HA 0.411 4.730 4.320 -0.001 0.000 0.254 103 K C 0.266 176.877 176.600 0.018 0.000 0.950 103 K CA -0.785 55.515 56.287 0.021 0.000 0.849 103 K CB 1.967 34.478 32.500 0.018 0.000 1.100 103 K HN 0.208 nan 8.250 nan 0.000 0.434 104 L N 1.158 122.390 121.223 0.016 0.000 2.472 104 L HA 0.093 4.432 4.340 -0.001 0.000 0.260 104 L C 1.661 178.539 176.870 0.013 0.000 1.209 104 L CA -0.064 54.785 54.840 0.015 0.000 0.817 104 L CB 0.558 42.625 42.059 0.013 0.000 1.106 104 L HN 0.794 nan 8.230 nan 0.000 0.479 105 A N 1.520 124.348 122.820 0.012 0.000 1.929 105 A HA -0.050 4.270 4.320 -0.001 0.000 0.216 105 A C 0.624 178.213 177.584 0.009 0.000 1.176 105 A CA 1.012 53.055 52.037 0.010 0.000 0.628 105 A CB -0.173 18.833 19.000 0.010 0.000 0.816 105 A HN 0.807 nan 8.150 nan 0.000 0.444 106 Q N -1.102 118.703 119.800 0.009 0.000 2.421 106 Q HA 0.579 4.918 4.340 -0.001 0.000 0.280 106 Q C -0.849 175.155 176.000 0.008 0.000 1.085 106 Q CA -0.840 54.967 55.803 0.007 0.000 0.807 106 Q CB 1.302 30.044 28.738 0.007 0.000 1.405 106 Q HN 0.272 nan 8.270 nan 0.000 0.419 107 E N 1.316 121.519 120.200 0.006 0.000 2.558 107 E HA -0.068 4.281 4.350 -0.001 0.000 0.255 107 E C -0.656 175.948 176.600 0.007 0.000 0.968 107 E CA -0.092 56.311 56.400 0.005 0.000 0.939 107 E CB 0.615 30.316 29.700 0.003 0.000 0.921 107 E HN 0.421 nan 8.360 nan 0.000 0.477 108 R N 3.645 124.150 120.500 0.008 0.000 2.234 108 R HA 0.199 4.539 4.340 -0.001 0.000 0.324 108 R C -1.509 174.797 176.300 0.009 0.000 1.054 108 R CA -0.407 55.700 56.100 0.012 0.000 0.912 108 R CB 0.833 31.142 30.300 0.017 0.000 1.030 108 R HN 0.240 nan 8.270 nan 0.000 0.455 109 V N 7.099 127.019 119.914 0.010 0.000 2.407 109 V HA 0.398 4.517 4.120 -0.001 0.000 0.278 109 V C 0.299 176.402 176.094 0.016 0.000 1.037 109 V CA -0.567 61.737 62.300 0.007 0.000 0.900 109 V CB 1.138 32.962 31.823 0.002 0.000 0.983 109 V HN 0.682 nan 8.190 nan 0.000 0.459 110 I N 3.878 124.458 120.570 0.017 0.000 2.406 110 I HA 0.589 4.758 4.170 -0.001 0.000 0.290 110 I C 0.859 176.985 176.117 0.015 0.000 0.999 110 I CA -0.316 61.003 61.300 0.031 0.000 1.124 110 I CB 1.789 39.816 38.000 0.044 0.000 1.289 110 I HN 0.705 nan 8.210 nan 0.000 0.441 111 G N 4.116 112.930 108.800 0.023 0.000 2.476 111 G HA2 0.699 4.658 3.960 -0.001 0.000 0.286 111 G HA3 0.699 4.658 3.960 -0.001 0.000 0.286 111 G C -0.880 174.018 174.900 -0.003 0.000 1.177 111 G CA -0.427 44.670 45.100 -0.005 0.000 0.870 111 G HN 0.759 nan 8.290 nan 0.000 0.528 112 A N 1.821 124.611 122.820 -0.051 0.000 2.353 112 A HA 0.615 4.935 4.320 -0.001 0.000 0.299 112 A C -0.202 177.297 177.584 -0.141 0.000 1.089 112 A CA -0.880 51.112 52.037 -0.074 0.000 0.736 112 A CB 1.063 20.000 19.000 -0.104 0.000 1.195 112 A HN 0.581 nan 8.150 nan 0.000 0.447 113 N N 0.664 119.257 118.700 -0.178 0.000 2.530 113 N HA 0.489 5.228 4.740 -0.001 0.000 0.277 113 N C -0.778 174.418 175.510 -0.523 0.000 1.168 113 N CA 0.040 52.824 53.050 -0.444 0.000 0.979 113 N CB 1.802 39.937 38.487 -0.588 0.000 1.141 113 N HN 0.340 nan 8.380 nan 0.000 0.459 114 V N 2.032 121.518 119.914 -0.712 0.000 2.623 114 V HA 0.441 4.560 4.120 -0.001 0.000 0.304 114 V C -0.887 174.831 176.094 -0.627 0.000 1.054 114 V CA -0.852 61.151 62.300 -0.496 0.000 0.882 114 V CB 2.100 33.753 31.823 -0.284 0.000 1.002 114 V HN 0.556 nan 8.190 nan 0.000 0.424 115 W N 2.957 124.142 121.300 -0.190 0.000 2.819 115 W HA 0.737 5.397 4.660 -0.000 0.000 0.337 115 W C -1.169 175.167 176.519 -0.305 0.000 1.077 115 W CA -0.753 56.474 57.345 -0.197 0.000 1.226 115 W CB 2.327 31.692 29.460 -0.158 0.000 1.419 115 W HN 0.280 nan 8.180 nan 0.000 0.502 116 V N 3.013 122.909 119.914 -0.031 0.000 2.376 116 V HA 0.133 4.252 4.120 -0.001 0.000 0.287 116 V C -0.217 175.851 176.094 -0.043 0.000 1.015 116 V CA -0.619 61.600 62.300 -0.135 0.000 0.834 116 V CB 1.239 32.975 31.823 -0.144 0.000 1.001 116 V HN 0.670 nan 8.190 nan 0.000 0.428 117 D N 4.240 124.591 120.400 -0.081 0.000 2.772 117 D HA -0.193 4.446 4.640 -0.001 0.000 0.233 117 D C 1.402 177.737 176.300 0.059 0.000 1.143 117 D CA 1.845 55.877 54.000 0.052 0.000 0.700 117 D CB -1.160 39.683 40.800 0.071 0.000 1.076 117 D HN 1.391 nan 8.370 nan 0.000 0.430 118 G N -1.218 107.596 108.800 0.025 0.000 2.245 118 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.264 118 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.264 118 G C 0.340 175.339 174.900 0.164 0.000 0.985 118 G CA 0.344 45.450 45.100 0.009 0.000 0.625 118 G HN 0.472 nan 8.290 nan 0.000 0.536 119 I N 1.669 122.342 120.570 0.170 0.000 2.452 119 I HA 0.256 4.426 4.170 -0.001 0.000 0.287 119 I C 0.900 177.146 176.117 0.216 0.000 1.079 119 I CA -0.755 60.652 61.300 0.178 0.000 1.387 119 I CB 0.805 38.858 38.000 0.089 0.000 1.404 119 I HN 0.334 nan 8.210 nan 0.000 0.522 120 Q N 6.114 126.043 119.800 0.215 0.000 2.297 120 Q HA 0.113 4.452 4.340 -0.001 0.000 0.267 120 Q C -0.457 175.481 176.000 -0.102 0.000 1.006 120 Q CA -0.057 55.712 55.803 -0.057 0.000 0.896 120 Q CB 0.837 29.558 28.738 -0.029 0.000 1.186 120 Q HN 0.425 nan 8.270 nan 0.000 0.392 121 K N 2.619 122.901 120.400 -0.197 0.000 2.380 121 K HA 0.342 4.661 4.320 -0.001 0.000 0.243 121 K C -0.533 175.995 176.600 -0.121 0.000 1.071 121 K CA -0.730 55.508 56.287 -0.083 0.000 0.942 121 K CB 0.441 32.943 32.500 0.004 0.000 1.324 121 K HN 0.627 nan 8.250 nan 0.000 0.517 122 E N 1.092 121.262 120.200 -0.050 0.000 2.398 122 E HA 0.083 4.432 4.350 -0.001 0.000 0.263 122 E C -0.534 176.002 176.600 -0.106 0.000 1.046 122 E CA 0.240 56.599 56.400 -0.069 0.000 0.908 122 E CB 0.418 30.094 29.700 -0.039 0.000 0.963 122 E HN 0.238 nan 8.360 nan 0.000 0.431 123 T N 3.355 117.836 114.554 -0.122 0.000 2.919 123 T HA 0.081 4.430 4.350 -0.001 0.000 0.302 123 T C 0.047 174.694 174.700 -0.089 0.000 1.031 123 T CA -0.380 61.639 62.100 -0.135 0.000 1.127 123 T CB 0.520 69.311 68.868 -0.128 0.000 0.952 123 T HN 0.282 nan 8.240 nan 0.000 0.540 124 E N 1.518 121.667 120.200 -0.085 0.000 2.232 124 E HA 0.557 4.907 4.350 -0.001 0.000 0.264 124 E C -0.818 175.751 176.600 -0.052 0.000 0.973 124 E CA -0.850 55.515 56.400 -0.057 0.000 0.849 124 E CB 1.438 31.111 29.700 -0.044 0.000 1.198 124 E HN 0.189 nan 8.360 nan 0.000 0.407 125 L N 1.714 122.913 121.223 -0.040 0.000 2.408 125 L HA 0.549 4.888 4.340 -0.001 0.000 0.268 125 L C 0.066 176.921 176.870 -0.025 0.000 0.986 125 L CA -0.729 54.092 54.840 -0.030 0.000 0.820 125 L CB 1.258 43.302 42.059 -0.026 0.000 1.303 125 L HN 0.544 nan 8.230 nan 0.000 0.411 126 I N -0.298 120.260 120.570 -0.020 0.000 3.108 126 I HA 0.816 4.985 4.170 -0.001 0.000 0.312 126 I C -0.799 175.311 176.117 -0.012 0.000 1.095 126 I CA -1.030 60.260 61.300 -0.017 0.000 1.000 126 I CB 2.699 40.687 38.000 -0.020 0.000 1.229 126 I HN 0.537 nan 8.210 nan 0.000 0.454 127 R N 0.636 121.127 120.500 -0.016 0.000 2.837 127 R HA 0.785 5.125 4.340 -0.001 0.000 0.271 127 R C -1.132 175.153 176.300 -0.025 0.000 0.993 127 R CA -0.830 55.262 56.100 -0.013 0.000 0.931 127 R CB 2.242 32.538 30.300 -0.007 0.000 1.206 127 R HN 0.793 nan 8.270 nan 0.000 0.474 128 T N 0.056 114.600 114.554 -0.017 0.000 3.012 128 T HA 0.185 4.534 4.350 -0.001 0.000 0.330 128 T C -0.936 173.759 174.700 -0.007 0.000 1.321 128 T CA -0.780 61.306 62.100 -0.023 0.000 1.067 128 T CB 0.933 69.775 68.868 -0.043 0.000 1.235 128 T HN 0.789 nan 8.240 nan 0.000 0.479 129 N N 2.496 121.194 118.700 -0.003 0.000 2.203 129 N HA 0.138 4.877 4.740 -0.001 0.000 0.207 129 N C -0.288 175.226 175.510 0.007 0.000 1.130 129 N CA -0.396 52.657 53.050 0.004 0.000 0.861 129 N CB 0.227 38.718 38.487 0.006 0.000 1.005 129 N HN 0.490 nan 8.380 nan 0.000 0.507 130 K N 0.659 121.060 120.400 0.002 0.000 2.258 130 K HA 0.291 4.610 4.320 -0.001 0.000 0.284 130 K C 1.149 177.756 176.600 0.012 0.000 1.051 130 K CA -0.064 56.227 56.287 0.008 0.000 0.923 130 K CB 1.429 33.928 32.500 -0.001 0.000 1.046 130 K HN 0.179 nan 8.250 nan 0.000 0.474 131 K N 2.928 123.340 120.400 0.021 0.000 2.097 131 K HA -0.074 4.245 4.320 -0.001 0.000 0.205 131 K C 0.750 177.366 176.600 0.026 0.000 1.050 131 K CA 1.334 57.635 56.287 0.024 0.000 0.938 131 K CB -0.387 32.129 32.500 0.027 0.000 0.718 131 K HN 0.606 nan 8.250 nan 0.000 0.442 132 N N -0.205 118.513 118.700 0.031 0.000 2.372 132 N HA 0.422 5.162 4.740 -0.001 0.000 0.285 132 N C -1.841 173.679 175.510 0.018 0.000 1.008 132 N CA -0.357 52.712 53.050 0.032 0.000 0.880 132 N CB 2.030 40.549 38.487 0.053 0.000 1.239 132 N HN 0.109 nan 8.380 nan 0.000 0.484 133 V N 1.808 121.719 119.914 -0.005 0.000 2.656 133 V HA 0.444 4.563 4.120 -0.001 0.000 0.307 133 V C 0.209 176.267 176.094 -0.060 0.000 1.051 133 V CA -0.497 61.779 62.300 -0.039 0.000 0.893 133 V CB 1.870 33.659 31.823 -0.056 0.000 0.999 133 V HN 0.831 nan 8.190 nan 0.000 0.426 134 T N 3.791 118.299 114.554 -0.077 0.000 2.898 134 T HA 0.201 4.550 4.350 -0.001 0.000 0.301 134 T C 0.975 175.589 174.700 -0.144 0.000 1.049 134 T CA 0.059 62.109 62.100 -0.082 0.000 1.095 134 T CB 1.135 69.971 68.868 -0.054 0.000 0.976 134 T HN 0.690 nan 8.240 nan 0.000 0.539 135 L N 1.136 122.261 121.223 -0.163 0.000 2.141 135 L HA -0.001 4.338 4.340 -0.001 0.000 0.209 135 L C 2.819 179.588 176.870 -0.169 0.000 1.094 135 L CA 1.718 56.410 54.840 -0.246 0.000 0.763 135 L CB -1.100 40.772 42.059 -0.313 0.000 0.908 135 L HN 0.980 nan 8.230 nan 0.000 0.437 136 Q N -0.184 119.527 119.800 -0.149 0.000 2.030 136 Q HA -0.325 4.014 4.340 -0.001 0.000 0.204 136 Q C 2.195 177.983 176.000 -0.354 0.000 0.986 136 Q CA 2.368 57.911 55.803 -0.433 0.000 0.843 136 Q CB -0.343 28.049 28.738 -0.576 0.000 0.904 136 Q HN 0.713 nan 8.270 nan 0.000 0.420 137 E N -0.108 119.910 120.200 -0.303 0.000 2.114 137 E HA -0.233 4.116 4.350 -0.001 0.000 0.199 137 E C 1.966 178.339 176.600 -0.378 0.000 1.008 137 E CA 1.661 57.756 56.400 -0.507 0.000 0.810 137 E CB -0.178 29.098 29.700 -0.705 0.000 0.739 137 E HN 0.516 nan 8.360 nan 0.000 0.456 138 L N 0.246 121.358 121.223 -0.184 0.000 2.209 138 L HA -0.056 4.283 4.340 -0.001 0.000 0.207 138 L C 2.397 179.351 176.870 0.141 0.000 1.094 138 L CA 0.815 55.661 54.840 0.011 0.000 0.790 138 L CB -0.368 41.809 42.059 0.196 0.000 0.932 138 L HN 0.169 nan 8.230 nan 0.000 0.447 139 D N 1.083 121.547 120.400 0.108 0.000 2.084 139 D HA -0.185 4.454 4.640 -0.001 0.000 0.194 139 D C 2.198 178.467 176.300 -0.052 0.000 0.990 139 D CA 1.439 55.474 54.000 0.058 0.000 0.826 139 D CB -0.006 40.632 40.800 -0.270 0.000 0.971 139 D HN 0.207 nan 8.370 nan 0.000 0.453 140 I N 0.275 120.840 120.570 -0.008 0.000 2.151 140 I HA -0.309 3.860 4.170 -0.001 0.000 0.243 140 I C 2.436 178.594 176.117 0.069 0.000 1.080 140 I CA 1.350 62.736 61.300 0.143 0.000 1.339 140 I CB -0.207 37.915 38.000 0.203 0.000 1.039 140 I HN 0.028 nan 8.210 nan 0.000 0.409 141 K N 0.176 120.581 120.400 0.007 0.000 2.097 141 K HA -0.124 4.195 4.320 -0.001 0.000 0.205 141 K C 2.062 178.652 176.600 -0.017 0.000 1.050 141 K CA 1.116 57.403 56.287 -0.001 0.000 0.938 141 K CB -0.003 32.469 32.500 -0.046 0.000 0.718 141 K HN 0.223 nan 8.250 nan 0.000 0.442 142 I N 1.340 121.893 120.570 -0.030 0.000 2.193 142 I HA -0.202 3.967 4.170 -0.001 0.000 0.240 142 I C 2.154 178.221 176.117 -0.082 0.000 1.084 142 I CA 1.403 62.666 61.300 -0.061 0.000 1.365 142 I CB -0.944 37.003 38.000 -0.089 0.000 1.064 142 I HN 0.165 nan 8.210 nan 0.000 0.410 143 R N 0.724 121.143 120.500 -0.135 0.000 2.152 143 R HA -0.210 4.129 4.340 -0.001 0.000 0.232 143 R C 2.138 178.388 176.300 -0.084 0.000 1.117 143 R CA 1.078 57.062 56.100 -0.194 0.000 0.981 143 R CB -0.381 29.643 30.300 -0.460 0.000 0.870 143 R HN 0.230 nan 8.270 nan 0.000 0.451 144 K N 1.818 122.199 120.400 -0.033 0.000 2.002 144 K HA -0.095 4.224 4.320 -0.001 0.000 0.209 144 K C 1.880 178.462 176.600 -0.030 0.000 1.048 144 K CA 1.374 57.647 56.287 -0.022 0.000 0.930 144 K CB -0.368 32.128 32.500 -0.006 0.000 0.714 144 K HN 0.071 nan 8.250 nan 0.000 0.438 145 I N 0.701 121.256 120.570 -0.025 0.000 2.194 145 I HA -0.330 3.839 4.170 -0.001 0.000 0.246 145 I C 2.164 178.284 176.117 0.005 0.000 1.093 145 I CA 1.372 62.660 61.300 -0.020 0.000 1.355 145 I CB -0.305 37.685 38.000 -0.016 0.000 1.046 145 I HN 0.165 nan 8.210 nan 0.000 0.413 146 L N -0.535 120.698 121.223 0.018 0.000 2.056 146 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 146 L C 2.740 179.647 176.870 0.062 0.000 1.078 146 L CA 1.260 56.155 54.840 0.092 0.000 0.749 146 L CB -0.639 41.407 42.059 -0.021 0.000 0.901 146 L HN 0.235 nan 8.230 nan 0.000 0.433 147 S N -0.117 115.584 115.700 0.002 0.000 2.359 147 S HA -0.213 4.256 4.470 -0.001 0.000 0.224 147 S C 1.628 176.269 174.600 0.069 0.000 1.035 147 S CA 1.783 60.016 58.200 0.054 0.000 1.018 147 S CB -0.180 63.033 63.200 0.022 0.000 0.876 147 S HN 0.393 nan 8.310 nan 0.000 0.448 148 D N 0.516 120.922 120.400 0.010 0.000 2.097 148 D HA -0.040 4.600 4.640 -0.001 0.000 0.197 148 D C 2.067 178.328 176.300 -0.066 0.000 0.984 148 D CA 1.170 55.164 54.000 -0.009 0.000 0.826 148 D CB -0.223 40.557 40.800 -0.034 0.000 0.973 148 D HN 0.358 nan 8.370 nan 0.000 0.460 149 K N -1.048 119.257 120.400 -0.159 0.000 2.128 149 K HA 0.018 4.337 4.320 -0.001 0.000 0.202 149 K C 1.341 177.634 176.600 -0.511 0.000 1.050 149 K CA 0.697 56.731 56.287 -0.421 0.000 0.966 149 K CB 0.096 32.181 32.500 -0.691 0.000 0.759 149 K HN 0.154 nan 8.250 nan 0.000 0.454 150 Y N -0.337 119.967 120.300 0.007 0.000 2.445 150 Y HA 0.259 4.809 4.550 -0.000 0.000 0.247 150 Y C -0.199 175.737 175.900 0.061 0.000 1.129 150 Y CA -0.482 57.628 58.100 0.018 0.000 1.251 150 Y CB 0.770 39.219 38.460 -0.017 0.000 1.176 150 Y HN -0.165 nan 8.280 nan 0.000 0.522 151 K N 0.579 121.085 120.400 0.177 0.000 3.071 151 K HA -0.236 4.083 4.320 -0.001 0.000 0.265 151 K C 0.865 177.611 176.600 0.242 0.000 1.060 151 K CA 0.801 57.228 56.287 0.234 0.000 0.767 151 K CB -2.032 30.637 32.500 0.281 0.000 1.241 151 K HN 0.673 nan 8.250 nan 0.000 0.486 152 I N -3.929 116.710 120.570 0.114 0.000 2.381 152 I HA -0.311 3.858 4.170 -0.001 0.000 0.255 152 I C 1.340 177.473 176.117 0.027 0.000 1.140 152 I CA 1.442 62.729 61.300 -0.023 0.000 1.404 152 I CB -0.341 37.430 38.000 -0.382 0.000 1.075 152 I HN 0.257 nan 8.210 nan 0.000 0.433 153 Y N -1.061 119.469 120.300 0.383 0.000 2.584 153 Y HA 0.257 4.806 4.550 -0.001 0.000 0.254 153 Y C 0.463 176.609 175.900 0.411 0.000 1.177 153 Y CA -1.016 57.338 58.100 0.423 0.000 1.216 153 Y CB 0.252 38.968 38.460 0.427 0.000 1.172 153 Y HN 0.099 nan 8.280 nan 0.000 0.529 154 Y N 2.802 123.287 120.300 0.308 0.000 2.359 154 Y HA 0.121 4.670 4.550 -0.001 0.000 0.334 154 Y C 1.435 177.422 175.900 0.146 0.000 1.058 154 Y CA -1.136 57.068 58.100 0.173 0.000 1.244 154 Y CB 0.816 39.346 38.460 0.118 0.000 1.187 154 Y HN 0.071 nan 8.280 nan 0.000 0.510 155 K N 2.565 122.990 120.400 0.043 0.000 2.059 155 K HA -0.209 4.111 4.320 -0.001 0.000 0.212 155 K C 0.311 176.682 176.600 -0.381 0.000 1.050 155 K CA 2.313 58.519 56.287 -0.135 0.000 0.927 155 K CB 0.035 32.495 32.500 -0.066 0.000 0.714 155 K HN 0.691 nan 8.250 nan 0.000 0.447 156 D N 0.965 120.816 120.400 -0.915 0.000 2.352 156 D HA 0.003 4.643 4.640 -0.001 0.000 0.236 156 D C -0.001 175.983 176.300 -0.527 0.000 1.148 156 D CA 0.157 53.733 54.000 -0.708 0.000 0.844 156 D CB 0.303 40.719 40.800 -0.640 0.000 0.933 156 D HN 0.267 nan 8.370 nan 0.000 0.507 157 S N -0.164 115.325 115.700 -0.352 0.000 2.652 157 S HA 0.118 4.587 4.470 -0.001 0.000 0.270 157 S C 1.346 175.943 174.600 -0.005 0.000 1.243 157 S CA -0.715 57.473 58.200 -0.021 0.000 0.999 157 S CB 1.753 65.055 63.200 0.171 0.000 0.973 157 S HN 0.253 nan 8.310 nan 0.000 0.544 158 E N 0.540 120.768 120.200 0.046 0.000 2.274 158 E HA -0.057 4.292 4.350 -0.001 0.000 0.194 158 E C 0.125 176.757 176.600 0.053 0.000 0.996 158 E CA 0.245 56.669 56.400 0.040 0.000 0.840 158 E CB -0.268 29.463 29.700 0.052 0.000 0.772 158 E HN 0.579 nan 8.360 nan 0.000 0.491 159 I N 3.213 123.834 120.570 0.086 0.000 2.662 159 I HA -0.086 4.084 4.170 -0.001 0.000 0.285 159 I C 1.193 177.360 176.117 0.083 0.000 1.161 159 I CA 0.489 61.855 61.300 0.110 0.000 1.415 159 I CB 0.701 38.790 38.000 0.150 0.000 1.385 159 I HN 0.203 nan 8.210 nan 0.000 0.552 160 S N 5.762 121.510 115.700 0.080 0.000 2.589 160 S HA 0.280 4.750 4.470 -0.001 0.000 0.235 160 S C 0.476 175.071 174.600 -0.009 0.000 1.051 160 S CA -0.272 57.897 58.200 -0.051 0.000 0.978 160 S CB 0.794 63.973 63.200 -0.036 0.000 0.929 160 S HN 0.634 nan 8.310 nan 0.000 0.523 161 K N -0.051 120.517 120.400 0.280 0.000 2.508 161 K HA 0.683 5.003 4.320 -0.001 0.000 0.260 161 K C -1.079 175.825 176.600 0.507 0.000 0.949 161 K CA -0.662 55.896 56.287 0.452 0.000 0.834 161 K CB 2.166 34.865 32.500 0.331 0.000 1.365 161 K HN 0.248 nan 8.250 nan 0.000 0.437 162 G N 1.049 110.097 108.800 0.412 0.000 2.732 162 G HA2 0.566 4.525 3.960 -0.001 0.000 0.296 162 G HA3 0.566 4.525 3.960 -0.001 0.000 0.296 162 G C -2.344 172.640 174.900 0.140 0.000 1.448 162 G CA -0.544 44.662 45.100 0.177 0.000 0.911 162 G HN 0.345 nan 8.290 nan 0.000 0.528 163 L N 1.318 122.610 121.223 0.116 0.000 2.436 163 L HA 0.812 5.151 4.340 -0.001 0.000 0.268 163 L C -1.192 175.730 176.870 0.087 0.000 0.974 163 L CA -0.748 54.172 54.840 0.133 0.000 0.826 163 L CB 1.814 43.984 42.059 0.185 0.000 1.291 163 L HN 0.489 nan 8.230 nan 0.000 0.406 164 I N 3.944 124.592 120.570 0.131 0.000 2.406 164 I HA 0.442 4.611 4.170 -0.001 0.000 0.290 164 I C -0.586 175.618 176.117 0.145 0.000 0.999 164 I CA -0.426 60.928 61.300 0.089 0.000 1.124 164 I CB 1.758 39.819 38.000 0.103 0.000 1.289 164 I HN 0.587 nan 8.210 nan 0.000 0.441 165 E N 5.771 125.983 120.200 0.020 0.000 2.176 165 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 165 E C -1.471 175.104 176.600 -0.041 0.000 0.893 165 E CA -0.687 55.763 56.400 0.083 0.000 0.761 165 E CB 1.996 31.733 29.700 0.063 0.000 1.133 165 E HN 0.272 nan 8.360 nan 0.000 0.409 166 F N 2.005 122.006 119.950 0.086 0.000 2.391 166 F HA 0.163 4.689 4.527 -0.001 0.000 0.359 166 F C 0.595 176.395 175.800 -0.001 0.000 1.122 166 F CA -0.782 57.262 58.000 0.074 0.000 1.120 166 F CB 0.781 39.892 39.000 0.184 0.000 1.142 166 F HN 0.280 nan 8.300 nan 0.000 0.483 167 D N 5.403 125.785 120.400 -0.030 0.000 2.396 167 D HA 0.197 4.836 4.640 -0.001 0.000 0.225 167 D C -0.482 175.786 176.300 -0.053 0.000 1.121 167 D CA -0.264 53.647 54.000 -0.148 0.000 0.853 167 D CB 0.653 41.129 40.800 -0.541 0.000 1.043 167 D HN 0.257 nan 8.370 nan 0.000 0.500 168 M N 2.961 122.576 119.600 0.025 0.000 2.314 168 M HA 0.193 4.673 4.480 -0.001 0.000 0.342 168 M C 1.470 177.794 176.300 0.041 0.000 1.171 168 M CA -0.407 54.931 55.300 0.064 0.000 1.098 168 M CB 1.410 34.067 32.600 0.095 0.000 1.559 168 M HN 0.220 nan 8.290 nan 0.000 0.459 169 K N 0.405 120.838 120.400 0.056 0.000 2.148 169 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 169 K C 0.941 177.563 176.600 0.036 0.000 1.050 169 K CA 1.072 57.388 56.287 0.049 0.000 0.942 169 K CB -0.048 32.484 32.500 0.053 0.000 0.724 169 K HN 0.883 nan 8.250 nan 0.000 0.446 170 T N -1.315 113.263 114.554 0.039 0.000 2.788 170 T HA 0.136 4.486 4.350 -0.001 0.000 0.280 170 T C -1.966 172.737 174.700 0.006 0.000 0.984 170 T CA -1.643 60.473 62.100 0.027 0.000 0.972 170 T CB 0.939 69.830 68.868 0.038 0.000 1.039 170 T HN -0.214 nan 8.240 nan 0.000 0.530 171 P HA 0.009 nan 4.420 nan 0.000 0.216 171 P C 0.573 177.828 177.300 -0.075 0.000 1.150 171 P CA 0.888 63.969 63.100 -0.031 0.000 0.837 171 P CB 0.129 31.814 31.700 -0.026 0.000 0.786 172 R N 0.828 121.268 120.500 -0.100 0.000 2.297 172 R HA 0.194 4.533 4.340 -0.001 0.000 0.308 172 R C -0.714 175.339 176.300 -0.411 0.000 1.029 172 R CA -0.256 55.694 56.100 -0.250 0.000 0.929 172 R CB 0.294 30.441 30.300 -0.254 0.000 1.046 172 R HN -0.021 nan 8.270 nan 0.000 0.461 173 D N 2.109 122.216 120.400 -0.488 0.000 2.269 173 D HA 0.321 4.960 4.640 -0.001 0.000 0.244 173 D C -1.066 174.835 176.300 -0.666 0.000 0.992 173 D CA -0.128 53.619 54.000 -0.422 0.000 0.894 173 D CB 1.216 41.924 40.800 -0.152 0.000 1.248 173 D HN 0.300 nan 8.370 nan 0.000 0.468 174 Y N -0.540 119.776 120.300 0.027 0.000 2.524 174 Y HA 0.587 5.137 4.550 -0.001 0.000 0.344 174 Y C 0.289 176.205 175.900 0.025 0.000 1.012 174 Y CA -0.957 57.106 58.100 -0.062 0.000 1.068 174 Y CB 2.119 40.465 38.460 -0.189 0.000 1.249 174 Y HN 0.153 nan 8.280 nan 0.000 0.468 175 S N 1.432 117.110 115.700 -0.036 0.000 2.549 175 S HA 0.802 5.271 4.470 -0.001 0.000 0.280 175 S C -1.892 172.513 174.600 -0.325 0.000 1.109 175 S CA -0.560 57.626 58.200 -0.024 0.000 0.905 175 S CB 0.532 63.724 63.200 -0.014 0.000 1.081 175 S HN 0.468 nan 8.310 nan 0.000 0.477 176 F N 2.164 122.237 119.950 0.206 0.000 2.557 176 F HA 0.337 4.863 4.527 -0.001 0.000 0.316 176 F C -0.237 175.620 175.800 0.095 0.000 1.141 176 F CA -0.854 57.231 58.000 0.142 0.000 0.922 176 F CB 1.757 40.859 39.000 0.171 0.000 1.194 176 F HN 0.501 nan 8.300 nan 0.000 0.443 177 D N 4.394 124.952 120.400 0.264 0.000 2.339 177 D HA 0.147 4.786 4.640 -0.001 0.000 0.241 177 D C 1.133 177.520 176.300 0.145 0.000 1.183 177 D CA -0.170 53.948 54.000 0.197 0.000 0.859 177 D CB 0.929 41.850 40.800 0.201 0.000 1.067 177 D HN 0.624 nan 8.370 nan 0.000 0.484 178 I N 1.241 121.814 120.570 0.006 0.000 2.830 178 I HA -0.099 4.070 4.170 -0.001 0.000 0.263 178 I C 0.388 176.368 176.117 -0.229 0.000 1.230 178 I CA 0.762 61.944 61.300 -0.198 0.000 1.480 178 I CB -0.311 37.388 38.000 -0.502 0.000 1.095 178 I HN 0.246 nan 8.210 nan 0.000 0.455 179 Y N 0.553 120.979 120.300 0.211 0.000 2.507 179 Y HA 0.255 4.804 4.550 -0.001 0.000 0.254 179 Y C 0.370 176.312 175.900 0.069 0.000 1.171 179 Y CA -0.653 57.568 58.100 0.202 0.000 1.238 179 Y CB 0.198 38.781 38.460 0.205 0.000 1.148 179 Y HN 0.116 nan 8.280 nan 0.000 0.525 180 D N 1.554 122.017 120.400 0.105 0.000 2.741 180 D HA 0.180 4.819 4.640 -0.001 0.000 0.233 180 D C -0.596 175.655 176.300 -0.081 0.000 1.160 180 D CA 0.089 53.992 54.000 -0.162 0.000 1.003 180 D CB -0.309 40.413 40.800 -0.129 0.000 1.064 180 D HN 0.195 nan 8.370 nan 0.000 0.503 181 L N 2.572 123.770 121.223 -0.041 0.000 2.319 181 L HA 0.231 4.570 4.340 -0.001 0.000 0.280 181 L C 1.581 178.397 176.870 -0.089 0.000 1.099 181 L CA -0.662 54.160 54.840 -0.030 0.000 0.828 181 L CB 1.018 43.086 42.059 0.015 0.000 1.150 181 L HN -0.020 nan 8.230 nan 0.000 0.442 182 K N 2.398 122.730 120.400 -0.114 0.000 2.574 182 K HA 0.128 4.447 4.320 -0.001 0.000 0.193 182 K C 0.608 177.126 176.600 -0.138 0.000 1.035 182 K CA 0.160 56.366 56.287 -0.135 0.000 0.982 182 K CB -0.065 32.337 32.500 -0.164 0.000 0.795 182 K HN 0.899 nan 8.250 nan 0.000 0.491 183 G N -0.599 108.126 108.800 -0.125 0.000 2.315 183 G HA2 0.003 3.962 3.960 -0.001 0.000 0.294 183 G HA3 0.003 3.962 3.960 -0.001 0.000 0.294 183 G C -0.180 174.671 174.900 -0.081 0.000 1.300 183 G CA -0.577 44.455 45.100 -0.113 0.000 0.843 183 G HN -0.045 nan 8.290 nan 0.000 0.527 184 E N -0.735 119.438 120.200 -0.046 0.000 2.158 184 E HA 0.002 4.351 4.350 -0.001 0.000 0.191 184 E C 0.462 177.068 176.600 0.010 0.000 0.982 184 E CA 0.427 56.827 56.400 0.000 0.000 0.823 184 E CB 0.017 29.737 29.700 0.034 0.000 0.766 184 E HN 0.405 nan 8.360 nan 0.000 0.468 185 N N 0.969 119.667 118.700 -0.003 0.000 2.466 185 N HA 0.016 4.756 4.740 -0.001 0.000 0.294 185 N C -0.078 175.395 175.510 -0.062 0.000 1.129 185 N CA -0.362 52.737 53.050 0.082 0.000 0.931 185 N CB 1.332 40.028 38.487 0.348 0.000 1.193 185 N HN -0.039 nan 8.380 nan 0.000 0.500 186 D N 0.789 121.189 120.400 -0.001 0.000 2.154 186 D HA -0.251 4.388 4.640 -0.001 0.000 0.190 186 D C 1.747 177.743 176.300 -0.506 0.000 1.003 186 D CA 1.887 55.788 54.000 -0.165 0.000 0.849 186 D CB -0.492 40.300 40.800 -0.014 0.000 0.942 186 D HN 0.770 nan 8.370 nan 0.000 0.446 187 Y N 0.834 120.622 120.300 -0.852 0.000 2.315 187 Y HA -0.087 4.462 4.550 -0.001 0.000 0.288 187 Y C 1.929 177.643 175.900 -0.311 0.000 1.154 187 Y CA 1.188 58.717 58.100 -0.951 0.000 1.229 187 Y CB -0.464 37.610 38.460 -0.643 0.000 0.980 187 Y HN -0.003 nan 8.280 nan 0.000 0.540 188 E N 1.136 120.775 120.200 -0.936 0.000 2.030 188 E HA -0.064 4.285 4.350 -0.001 0.000 0.189 188 E C 2.243 178.603 176.600 -0.400 0.000 0.974 188 E CA 1.154 57.140 56.400 -0.691 0.000 0.807 188 E CB -0.197 29.102 29.700 -0.668 0.000 0.771 188 E HN 0.477 nan 8.360 nan 0.000 0.451 189 I N 1.963 122.351 120.570 -0.302 0.000 2.181 189 I HA -0.317 3.852 4.170 -0.001 0.000 0.247 189 I C 1.503 177.497 176.117 -0.205 0.000 1.081 189 I CA 1.327 62.507 61.300 -0.199 0.000 1.340 189 I CB -0.307 37.610 38.000 -0.139 0.000 1.036 189 I HN 0.069 nan 8.210 nan 0.000 0.417 190 D N -0.059 120.232 120.400 -0.182 0.000 2.354 190 D HA -0.057 4.583 4.640 -0.001 0.000 0.209 190 D C 1.947 178.050 176.300 -0.328 0.000 1.015 190 D CA 0.421 54.416 54.000 -0.008 0.000 0.867 190 D CB -0.026 40.961 40.800 0.313 0.000 0.933 190 D HN 0.208 nan 8.370 nan 0.000 0.520 191 K N 1.113 121.073 120.400 -0.734 0.000 2.211 191 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 191 K C 2.105 178.326 176.600 -0.631 0.000 1.047 191 K CA 0.675 56.260 56.287 -1.170 0.000 0.935 191 K CB -0.139 31.923 32.500 -0.730 0.000 0.728 191 K HN 0.281 nan 8.250 nan 0.000 0.452 192 I N -1.888 118.386 120.570 -0.494 0.000 2.381 192 I HA -0.302 3.867 4.170 -0.001 0.000 0.255 192 I C 0.963 176.893 176.117 -0.312 0.000 1.140 192 I CA 1.567 62.626 61.300 -0.402 0.000 1.404 192 I CB -0.657 37.078 38.000 -0.440 0.000 1.075 192 I HN 0.114 nan 8.210 nan 0.000 0.433 193 Y N 2.087 122.353 120.300 -0.057 0.000 2.466 193 Y HA 0.063 4.612 4.550 -0.001 0.000 0.272 193 Y C 2.429 178.372 175.900 0.072 0.000 1.169 193 Y CA 0.272 58.397 58.100 0.040 0.000 1.285 193 Y CB -0.282 38.227 38.460 0.082 0.000 1.078 193 Y HN 0.376 nan 8.280 nan 0.000 0.523 194 E N 0.694 120.957 120.200 0.105 0.000 2.204 194 E HA -0.238 4.111 4.350 -0.001 0.000 0.195 194 E C 1.016 177.768 176.600 0.254 0.000 0.990 194 E CA 1.533 58.050 56.400 0.195 0.000 0.821 194 E CB -0.417 29.353 29.700 0.117 0.000 0.750 194 E HN 0.519 nan 8.360 nan 0.000 0.477 195 D N 0.791 121.301 120.400 0.184 0.000 2.351 195 D HA -0.212 4.428 4.640 -0.001 0.000 0.216 195 D C 0.406 176.840 176.300 0.223 0.000 0.968 195 D CA 0.941 55.050 54.000 0.182 0.000 0.899 195 D CB -0.543 40.325 40.800 0.113 0.000 0.907 195 D HN 0.289 nan 8.370 nan 0.000 0.514 196 N N -1.059 117.800 118.700 0.264 0.000 2.708 196 N HA -0.253 4.486 4.740 -0.001 0.000 0.251 196 N C -0.793 174.816 175.510 0.164 0.000 1.123 196 N CA 0.911 54.122 53.050 0.267 0.000 0.739 196 N CB -1.043 37.696 38.487 0.421 0.000 1.113 196 N HN 0.228 nan 8.380 nan 0.000 0.561 197 K N 0.471 120.935 120.400 0.107 0.000 2.491 197 K HA 0.102 4.421 4.320 -0.001 0.000 0.279 197 K C -0.727 175.849 176.600 -0.040 0.000 1.026 197 K CA 0.824 57.119 56.287 0.014 0.000 1.070 197 K CB 0.152 32.615 32.500 -0.060 0.000 0.887 197 K HN 0.213 nan 8.250 nan 0.000 0.481 198 T N 5.256 119.790 114.554 -0.035 0.000 2.876 198 T HA 0.505 4.854 4.350 -0.001 0.000 0.289 198 T C -0.645 174.025 174.700 -0.050 0.000 1.014 198 T CA -0.815 61.267 62.100 -0.030 0.000 0.986 198 T CB 0.762 69.659 68.868 0.048 0.000 1.021 198 T HN 0.383 nan 8.240 nan 0.000 0.458 199 L N 2.017 123.205 121.223 -0.058 0.000 2.334 199 L HA 0.564 4.903 4.340 -0.001 0.000 0.276 199 L C 0.346 177.223 176.870 0.012 0.000 1.014 199 L CA -1.307 53.517 54.840 -0.026 0.000 0.815 199 L CB 1.376 43.408 42.059 -0.046 0.000 1.268 199 L HN 0.305 nan 8.230 nan 0.000 0.428 200 K N 1.094 121.515 120.400 0.035 0.000 2.412 200 K HA 0.097 4.416 4.320 -0.001 0.000 0.281 200 K C 0.776 177.400 176.600 0.039 0.000 1.027 200 K CA 0.276 56.585 56.287 0.037 0.000 0.989 200 K CB 1.346 33.872 32.500 0.043 0.000 0.935 200 K HN 0.640 nan 8.250 nan 0.000 0.475 201 S N 3.014 118.733 115.700 0.032 0.000 2.382 201 S HA -0.121 4.349 4.470 -0.001 0.000 0.228 201 S C 0.903 175.528 174.600 0.042 0.000 1.027 201 S CA 1.135 59.355 58.200 0.034 0.000 0.991 201 S CB 0.049 63.263 63.200 0.024 0.000 0.823 201 S HN 0.569 nan 8.310 nan 0.000 0.469 202 D N 1.385 121.808 120.400 0.038 0.000 2.219 202 D HA -0.049 4.590 4.640 -0.001 0.000 0.205 202 D C 0.971 177.299 176.300 0.048 0.000 0.970 202 D CA 0.823 54.846 54.000 0.039 0.000 0.851 202 D CB -0.331 40.489 40.800 0.033 0.000 0.943 202 D HN 0.305 nan 8.370 nan 0.000 0.488 203 D N 0.054 120.486 120.400 0.053 0.000 2.355 203 D HA 0.063 4.702 4.640 -0.001 0.000 0.218 203 D C 0.633 176.979 176.300 0.077 0.000 1.004 203 D CA 0.020 54.057 54.000 0.062 0.000 0.880 203 D CB 0.388 41.226 40.800 0.063 0.000 0.911 203 D HN 0.275 nan 8.370 nan 0.000 0.528 204 I N 0.733 121.353 120.570 0.083 0.000 2.416 204 I HA -0.016 4.153 4.170 -0.001 0.000 0.288 204 I C 1.605 177.778 176.117 0.094 0.000 1.051 204 I CA -0.092 61.270 61.300 0.103 0.000 1.375 204 I CB 1.637 39.707 38.000 0.118 0.000 1.407 204 I HN -0.178 nan 8.210 nan 0.000 0.516 205 S N 5.942 121.696 115.700 0.090 0.000 2.303 205 S HA 0.019 4.488 4.470 -0.001 0.000 0.207 205 S C 0.381 175.093 174.600 0.187 0.000 1.025 205 S CA 0.692 58.970 58.200 0.129 0.000 0.953 205 S CB 0.113 63.400 63.200 0.144 0.000 0.932 205 S HN 0.826 nan 8.310 nan 0.000 0.472 206 H N -1.661 117.442 119.070 0.056 0.000 2.902 206 H HA 0.507 5.062 4.556 -0.001 0.000 0.297 206 H C -1.596 173.731 175.328 -0.002 0.000 1.406 206 H CA -0.940 55.121 56.048 0.021 0.000 1.134 206 H CB 0.203 29.969 29.762 0.006 0.000 1.833 206 H HN 0.355 nan 8.280 nan 0.000 0.527 207 I N 0.949 121.518 120.570 -0.001 0.000 2.603 207 I HA 0.257 4.426 4.170 -0.001 0.000 0.300 207 I C -0.872 175.241 176.117 -0.007 0.000 1.017 207 I CA -0.648 60.547 61.300 -0.173 0.000 1.098 207 I CB 1.976 39.773 38.000 -0.339 0.000 1.279 207 I HN 0.395 nan 8.210 nan 0.000 0.437 208 D N 4.319 124.697 120.400 -0.036 0.000 2.498 208 D HA 0.513 5.152 4.640 -0.001 0.000 0.247 208 D C -0.988 175.339 176.300 0.046 0.000 1.070 208 D CA -0.139 53.930 54.000 0.115 0.000 0.842 208 D CB 2.763 43.724 40.800 0.268 0.000 1.361 208 D HN -0.004 nan 8.370 nan 0.000 0.484 209 V N 3.160 123.105 119.914 0.053 0.000 2.487 209 V HA 0.414 4.533 4.120 -0.001 0.000 0.298 209 V C -0.199 175.937 176.094 0.070 0.000 1.028 209 V CA -0.846 61.452 62.300 -0.003 0.000 0.860 209 V CB 1.818 33.573 31.823 -0.112 0.000 0.991 209 V HN 0.396 nan 8.190 nan 0.000 0.427 210 N N 5.088 123.789 118.700 0.002 0.000 2.442 210 N HA 0.629 5.369 4.740 -0.001 0.000 0.274 210 N C -1.251 174.017 175.510 -0.403 0.000 1.002 210 N CA -0.369 52.585 53.050 -0.161 0.000 0.910 210 N CB 2.518 40.938 38.487 -0.111 0.000 1.244 210 N HN 0.499 nan 8.380 nan 0.000 0.492 211 L N 2.249 123.152 121.223 -0.534 0.000 2.330 211 L HA 0.595 4.934 4.340 -0.001 0.000 0.271 211 L C -1.030 175.458 176.870 -0.637 0.000 1.013 211 L CA -0.905 53.672 54.840 -0.438 0.000 0.816 211 L CB 1.046 42.918 42.059 -0.311 0.000 1.287 211 L HN 0.388 nan 8.230 nan 0.000 0.435 212 Y N -0.637 119.684 120.300 0.035 0.000 2.512 212 Y HA 0.491 5.041 4.550 -0.001 0.000 0.348 212 Y C 0.360 176.279 175.900 0.032 0.000 0.990 212 Y CA -0.770 57.348 58.100 0.031 0.000 1.033 212 Y CB 2.299 40.777 38.460 0.031 0.000 1.259 212 Y HN 0.445 nan 8.280 nan 0.000 0.461 213 T N 0.463 115.119 114.554 0.169 0.000 2.849 213 T HA 0.364 4.714 4.350 -0.001 0.000 0.276 213 T C 1.419 176.169 174.700 0.083 0.000 0.971 213 T CA 0.042 62.201 62.100 0.099 0.000 0.949 213 T CB 0.941 69.852 68.868 0.072 0.000 1.093 213 T HN 0.791 nan 8.240 nan 0.000 0.545 214 K N 0.422 120.849 120.400 0.045 0.000 2.288 214 K HA 0.015 4.334 4.320 -0.001 0.000 0.201 214 K C 1.044 177.659 176.600 0.025 0.000 1.048 214 K CA 1.360 57.662 56.287 0.025 0.000 0.956 214 K CB -0.849 31.656 32.500 0.007 0.000 0.746 214 K HN 0.709 nan 8.250 nan 0.000 0.461 215 K N 0.000 120.421 120.400 0.035 0.000 2.780 215 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 215 K CA 0.000 56.306 56.287 0.031 0.000 0.838 215 K CB 0.000 32.521 32.500 0.035 0.000 1.064 215 K HN 0.000 nan 8.250 nan 0.000 0.543