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 3di5_1_A DATA FIRST_RESID 2 DATA SEQUENCE YQTIEGFLQS WTYETESTQK XLDVLTDESL SQEIAPGHWT LGRVAWHIVT DATA SEQUENCE AIPVILSGTG LKFEGETKDY PVPTSAKTIA DGYRKVNTAF VEALQSEWTD DATA SEQUENCE KDLTTINDFF GRPXPNSIFL XTLINHQNHH RGQXTVLXRQ AGLTVPGVY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.933 175.900 0.055 0.000 1.272 2 Y CA 0.000 58.151 58.100 0.084 0.000 1.940 2 Y CB 0.000 38.545 38.460 0.141 0.000 1.050 3 Q N 1.094 120.994 119.800 0.166 0.000 2.124 3 Q HA 0.071 4.412 4.340 0.002 0.000 0.202 3 Q C 0.873 176.943 176.000 0.116 0.000 0.977 3 Q CA 2.087 57.952 55.803 0.104 0.000 0.850 3 Q CB 0.195 28.974 28.738 0.069 0.000 0.901 3 Q HN 0.571 nan 8.270 nan 0.000 0.429 4 T N -2.284 112.370 114.554 0.167 0.000 2.896 4 T HA 0.514 4.865 4.350 0.002 0.000 0.297 4 T C 0.762 175.568 174.700 0.177 0.000 1.108 4 T CA -0.389 61.795 62.100 0.140 0.000 1.004 4 T CB 0.907 69.843 68.868 0.113 0.000 1.159 4 T HN 0.126 nan 8.240 nan 0.000 0.499 5 I N 2.008 122.662 120.570 0.140 0.000 2.179 5 I HA -0.053 4.118 4.170 0.002 0.000 0.242 5 I C 2.356 178.573 176.117 0.167 0.000 1.088 5 I CA 1.413 62.807 61.300 0.157 0.000 1.357 5 I CB -0.938 37.133 38.000 0.119 0.000 1.051 5 I HN 0.712 nan 8.210 nan 0.000 0.409 6 E N 0.791 121.064 120.200 0.122 0.000 2.150 6 E HA -0.116 4.235 4.350 0.002 0.000 0.193 6 E C 2.307 178.981 176.600 0.124 0.000 0.985 6 E CA 1.172 57.632 56.400 0.100 0.000 0.814 6 E CB -0.553 29.189 29.700 0.071 0.000 0.752 6 E HN 0.529 nan 8.360 nan 0.000 0.466 7 G N 0.566 109.465 108.800 0.165 0.000 2.418 7 G HA2 -0.276 3.685 3.960 0.002 0.000 0.217 7 G HA3 -0.276 3.685 3.960 0.002 0.000 0.217 7 G C 1.486 176.551 174.900 0.274 0.000 1.158 7 G CA 0.642 45.868 45.100 0.211 0.000 0.771 7 G HN 0.305 nan 8.290 nan 0.000 0.545 8 F N 1.180 121.199 119.950 0.115 0.000 2.146 8 F HA 0.115 4.645 4.527 0.006 0.000 0.298 8 F C 2.313 178.152 175.800 0.065 0.000 1.096 8 F CA 0.975 58.934 58.000 -0.067 0.000 1.275 8 F CB -0.167 38.629 39.000 -0.341 0.000 1.008 8 F HN 0.043 nan 8.300 nan 0.000 0.480 9 L N 0.138 121.322 121.223 -0.064 0.000 2.201 9 L HA -0.163 4.178 4.340 0.002 0.000 0.212 9 L C 2.975 179.825 176.870 -0.034 0.000 1.105 9 L CA 1.224 56.009 54.840 -0.091 0.000 0.775 9 L CB -1.493 40.579 42.059 0.021 0.000 0.913 9 L HN 0.369 nan 8.230 nan 0.000 0.440 10 Q N 0.032 119.841 119.800 0.014 0.000 2.079 10 Q HA -0.183 4.158 4.340 0.002 0.000 0.200 10 Q C 2.468 178.503 176.000 0.058 0.000 0.974 10 Q CA 2.086 57.916 55.803 0.046 0.000 0.840 10 Q CB -1.221 27.557 28.738 0.067 0.000 0.898 10 Q HN 0.668 nan 8.270 nan 0.000 0.430 11 S N -0.395 115.339 115.700 0.057 0.000 2.345 11 S HA -0.129 4.342 4.470 0.002 0.000 0.220 11 S C 1.958 176.604 174.600 0.076 0.000 1.031 11 S CA 1.462 59.725 58.200 0.105 0.000 0.996 11 S CB -0.766 62.564 63.200 0.216 0.000 0.882 11 S HN 0.775 nan 8.310 nan 0.000 0.445 12 W N 2.135 123.196 121.300 -0.398 0.000 2.363 12 W HA -0.168 4.496 4.660 0.005 0.000 0.296 12 W C 1.741 178.186 176.519 -0.124 0.000 1.212 12 W CA 1.805 58.916 57.345 -0.389 0.000 1.260 12 W CB -0.376 28.576 29.460 -0.848 0.000 1.131 12 W HN 0.346 nan 8.180 nan 0.000 0.530 13 T N 0.021 114.514 114.554 -0.100 0.000 2.746 13 T HA -0.306 4.046 4.350 0.002 0.000 0.267 13 T C 1.317 175.947 174.700 -0.115 0.000 1.039 13 T CA 1.867 63.889 62.100 -0.129 0.000 1.142 13 T CB -0.908 67.942 68.868 -0.030 0.000 0.866 13 T HN 0.288 nan 8.240 nan 0.000 0.444 14 Y N 2.062 122.291 120.300 -0.119 0.000 2.181 14 Y HA -0.134 4.417 4.550 0.002 0.000 0.288 14 Y C 2.418 178.233 175.900 -0.141 0.000 1.146 14 Y CA 1.279 59.326 58.100 -0.089 0.000 1.164 14 Y CB -0.084 38.371 38.460 -0.008 0.000 0.982 14 Y HN 0.069 nan 8.280 nan 0.000 0.515 15 E N -0.413 119.775 120.200 -0.019 0.000 2.047 15 E HA -0.165 4.187 4.350 0.002 0.000 0.191 15 E C 2.336 178.723 176.600 -0.355 0.000 0.987 15 E CA 1.963 58.280 56.400 -0.137 0.000 0.799 15 E CB -0.914 28.737 29.700 -0.082 0.000 0.752 15 E HN 0.675 nan 8.360 nan 0.000 0.449 16 T N -0.906 113.316 114.554 -0.553 0.000 2.777 16 T HA -0.079 4.273 4.350 0.002 0.000 0.266 16 T C 1.811 176.394 174.700 -0.196 0.000 1.040 16 T CA 1.124 62.987 62.100 -0.394 0.000 1.141 16 T CB -0.225 68.301 68.868 -0.570 0.000 0.868 16 T HN 0.114 nan 8.240 nan 0.000 0.444 17 E N 1.144 121.192 120.200 -0.253 0.000 2.058 17 E HA -0.155 4.196 4.350 0.002 0.000 0.194 17 E C 2.514 178.957 176.600 -0.262 0.000 0.997 17 E CA 1.439 57.708 56.400 -0.219 0.000 0.801 17 E CB -0.320 29.241 29.700 -0.232 0.000 0.746 17 E HN 0.596 nan 8.360 nan 0.000 0.450 18 S N -0.036 115.430 115.700 -0.390 0.000 2.370 18 S HA -0.169 4.303 4.470 0.002 0.000 0.226 18 S C 2.077 176.507 174.600 -0.283 0.000 1.033 18 S CA 1.911 59.873 58.200 -0.397 0.000 1.011 18 S CB -0.328 62.536 63.200 -0.560 0.000 0.852 18 S HN 0.203 nan 8.310 nan 0.000 0.457 19 T N 1.209 115.600 114.554 -0.272 0.000 2.777 19 T HA -0.063 4.288 4.350 0.002 0.000 0.266 19 T C 1.941 176.433 174.700 -0.346 0.000 1.040 19 T CA 1.579 63.485 62.100 -0.323 0.000 1.141 19 T CB -0.470 68.149 68.868 -0.415 0.000 0.868 19 T HN 0.472 nan 8.240 nan 0.000 0.444 20 Q N 1.473 121.139 119.800 -0.224 0.000 2.124 20 Q HA 0.022 4.364 4.340 0.002 0.000 0.202 20 Q C 0.930 176.867 176.000 -0.104 0.000 0.977 20 Q CA 1.310 57.050 55.803 -0.104 0.000 0.850 20 Q CB -0.176 28.589 28.738 0.045 0.000 0.901 20 Q HN 0.408 nan 8.270 nan 0.000 0.429 24 D N 0.702 121.075 120.400 -0.046 0.000 2.264 24 D HA -0.042 4.600 4.640 0.002 0.000 0.208 24 D C 1.922 178.205 176.300 -0.028 0.000 0.966 24 D CA 1.100 55.084 54.000 -0.027 0.000 0.864 24 D CB 0.417 41.200 40.800 -0.027 0.000 0.933 24 D HN 0.139 nan 8.370 nan 0.000 0.499 25 V N 0.448 120.340 119.914 -0.036 0.000 3.235 25 V HA -0.025 4.096 4.120 0.002 0.000 0.259 25 V C 0.793 176.872 176.094 -0.026 0.000 1.133 25 V CA 0.105 62.386 62.300 -0.031 0.000 1.128 25 V CB -0.057 31.744 31.823 -0.037 0.000 0.757 25 V HN 0.067 nan 8.190 nan 0.000 0.469 26 L N 1.580 122.788 121.223 -0.025 0.000 2.456 26 L HA 0.286 4.627 4.340 0.002 0.000 0.272 26 L C 0.793 177.651 176.870 -0.020 0.000 1.189 26 L CA 0.934 55.762 54.840 -0.021 0.000 0.846 26 L CB 0.754 42.802 42.059 -0.018 0.000 1.111 26 L HN 0.398 nan 8.230 nan 0.000 0.475 27 T N -2.292 112.251 114.554 -0.019 0.000 2.950 27 T HA 0.355 4.706 4.350 0.002 0.000 0.288 27 T C 0.643 175.327 174.700 -0.026 0.000 1.035 27 T CA -0.790 61.297 62.100 -0.021 0.000 1.028 27 T CB 1.187 70.044 68.868 -0.018 0.000 1.109 27 T HN 0.463 nan 8.240 nan 0.000 0.514 28 D N 0.268 120.650 120.400 -0.030 0.000 2.123 28 D HA -0.096 4.545 4.640 0.002 0.000 0.196 28 D C 2.085 178.364 176.300 -0.035 0.000 0.992 28 D CA 1.331 55.308 54.000 -0.039 0.000 0.833 28 D CB -0.312 40.464 40.800 -0.041 0.000 0.954 28 D HN 0.659 nan 8.370 nan 0.000 0.455 29 E N 0.431 120.616 120.200 -0.026 0.000 2.077 29 E HA -0.167 4.184 4.350 0.002 0.000 0.193 29 E C 2.174 178.764 176.600 -0.016 0.000 0.989 29 E CA 1.458 57.846 56.400 -0.020 0.000 0.800 29 E CB -0.488 29.203 29.700 -0.016 0.000 0.746 29 E HN 0.511 nan 8.360 nan 0.000 0.452 30 S N 0.643 116.335 115.700 -0.015 0.000 2.419 30 S HA -0.086 4.385 4.470 0.002 0.000 0.233 30 S C 2.121 176.717 174.600 -0.007 0.000 1.016 30 S CA 1.414 59.609 58.200 -0.009 0.000 0.974 30 S CB -0.692 62.502 63.200 -0.009 0.000 0.786 30 S HN 0.532 nan 8.310 nan 0.000 0.492 31 L N 2.256 123.468 121.223 -0.018 0.000 2.187 31 L HA -0.083 4.258 4.340 0.002 0.000 0.213 31 L C 2.818 179.678 176.870 -0.017 0.000 1.100 31 L CA 1.445 56.271 54.840 -0.024 0.000 0.765 31 L CB -0.947 41.083 42.059 -0.050 0.000 0.904 31 L HN 0.609 nan 8.230 nan 0.000 0.437 32 S N -1.746 113.947 115.700 -0.013 0.000 2.603 32 S HA -0.072 4.399 4.470 0.002 0.000 0.220 32 S C 0.903 175.514 174.600 0.018 0.000 0.967 32 S CA -0.262 57.937 58.200 -0.002 0.000 0.920 32 S CB -0.193 63.003 63.200 -0.006 0.000 0.773 32 S HN 0.294 nan 8.310 nan 0.000 0.529 33 Q N 2.194 122.006 119.800 0.020 0.000 2.274 33 Q HA 0.437 4.778 4.340 0.002 0.000 0.280 33 Q C -0.079 175.954 176.000 0.055 0.000 1.047 33 Q CA 0.866 56.688 55.803 0.032 0.000 0.907 33 Q CB 0.307 29.060 28.738 0.024 0.000 1.171 33 Q HN 0.601 nan 8.270 nan 0.000 0.381 34 E N 3.890 124.128 120.200 0.063 0.000 2.191 34 E HA 0.314 4.666 4.350 0.002 0.000 0.274 34 E C 0.453 177.106 176.600 0.088 0.000 0.948 34 E CA -0.392 56.066 56.400 0.096 0.000 0.802 34 E CB 0.656 30.417 29.700 0.102 0.000 1.137 34 E HN 0.828 nan 8.360 nan 0.000 0.397 35 I N 0.151 120.789 120.570 0.114 0.000 2.208 35 I HA 0.114 4.285 4.170 0.002 0.000 0.245 35 I C 1.265 177.383 176.117 0.002 0.000 1.097 35 I CA 2.011 63.339 61.300 0.047 0.000 1.363 35 I CB -0.096 37.919 38.000 0.025 0.000 1.051 35 I HN 0.765 nan 8.210 nan 0.000 0.413 36 A N -0.929 121.939 122.820 0.080 0.000 2.567 36 A HA 0.541 4.862 4.320 0.002 0.000 0.291 36 A C -2.744 174.978 177.584 0.230 0.000 1.048 36 A CA -0.912 51.191 52.037 0.110 0.000 0.661 36 A CB 0.129 19.133 19.000 0.006 0.000 1.288 36 A HN -0.190 nan 8.150 nan 0.000 0.424 37 P HA 0.373 nan 4.420 nan 0.000 0.263 37 P C 0.951 178.335 177.300 0.140 0.000 1.195 37 P CA 2.185 65.366 63.100 0.135 0.000 0.762 37 P CB 0.579 32.333 31.700 0.088 0.000 0.799 38 G N 1.141 109.985 108.800 0.073 0.000 2.157 38 G HA2 -0.209 3.752 3.960 0.002 0.000 0.248 38 G HA3 -0.209 3.752 3.960 0.002 0.000 0.248 38 G C 0.048 174.859 174.900 -0.149 0.000 0.979 38 G CA -0.117 44.958 45.100 -0.043 0.000 0.650 38 G HN 0.629 nan 8.290 nan 0.000 0.529 39 H N -2.334 116.799 119.070 0.106 0.000 2.754 39 H HA 0.649 5.206 4.556 0.002 0.000 0.352 39 H C 0.002 175.495 175.328 0.275 0.000 1.213 39 H CA -0.726 55.410 56.048 0.147 0.000 1.244 39 H CB 0.503 30.319 29.762 0.090 0.000 1.843 39 H HN 0.143 nan 8.280 nan 0.000 0.587 40 W N 1.651 123.061 121.300 0.184 0.000 2.209 40 W HA 0.089 4.749 4.660 0.002 0.000 0.344 40 W C 0.647 177.226 176.519 0.100 0.000 1.285 40 W CA -0.362 57.054 57.345 0.118 0.000 1.267 40 W CB -0.005 29.515 29.460 0.100 0.000 1.167 40 W HN 0.509 nan 8.180 nan 0.000 0.574 41 T N 0.414 115.100 114.554 0.219 0.000 2.881 41 T HA 0.247 4.598 4.350 0.002 0.000 0.278 41 T C 0.798 175.563 174.700 0.109 0.000 0.982 41 T CA -0.841 61.333 62.100 0.123 0.000 0.989 41 T CB 1.128 70.021 68.868 0.042 0.000 1.058 41 T HN 0.308 nan 8.240 nan 0.000 0.529 42 L N 1.797 123.066 121.223 0.078 0.000 2.042 42 L HA 0.163 4.504 4.340 0.002 0.000 0.210 42 L C 2.525 179.418 176.870 0.039 0.000 1.076 42 L CA 2.514 57.394 54.840 0.066 0.000 0.749 42 L CB -1.566 40.518 42.059 0.041 0.000 0.893 42 L HN 0.981 nan 8.230 nan 0.000 0.432 43 G N -0.868 107.933 108.800 0.000 0.000 2.440 43 G HA2 -0.360 3.602 3.960 0.002 0.000 0.218 43 G HA3 -0.360 3.602 3.960 0.002 0.000 0.218 43 G C 1.854 176.733 174.900 -0.034 0.000 1.154 43 G CA 0.933 46.016 45.100 -0.029 0.000 0.767 43 G HN 0.443 nan 8.290 nan 0.000 0.552 44 R N -0.306 120.126 120.500 -0.115 0.000 2.073 44 R HA 0.053 4.394 4.340 0.002 0.000 0.229 44 R C 2.691 178.851 176.300 -0.234 0.000 1.120 44 R CA 1.022 56.939 56.100 -0.305 0.000 0.967 44 R CB -0.387 29.450 30.300 -0.772 0.000 0.862 44 R HN 0.193 nan 8.270 nan 0.000 0.436 45 V N 1.153 121.079 119.914 0.019 0.000 2.324 45 V HA -0.306 3.815 4.120 0.002 0.000 0.250 45 V C 2.405 178.589 176.094 0.150 0.000 1.060 45 V CA 2.138 64.570 62.300 0.221 0.000 1.042 45 V CB -0.871 31.120 31.823 0.280 0.000 0.650 45 V HN 0.571 nan 8.190 nan 0.000 0.450 46 A N -1.292 121.599 122.820 0.117 0.000 1.897 46 A HA -0.217 4.105 4.320 0.002 0.000 0.215 46 A C 2.162 179.874 177.584 0.213 0.000 1.181 46 A CA 1.521 53.629 52.037 0.119 0.000 0.620 46 A CB -0.761 18.293 19.000 0.090 0.000 0.821 46 A HN 0.746 nan 8.150 nan 0.000 0.443 47 W N -0.201 121.092 121.300 -0.011 0.000 2.402 47 W HA -0.206 4.456 4.660 0.004 0.000 0.286 47 W C 2.055 178.617 176.519 0.071 0.000 1.221 47 W CA 1.636 58.988 57.345 0.011 0.000 1.257 47 W CB -0.175 29.259 29.460 -0.044 0.000 1.120 47 W HN 0.693 nan 8.180 nan 0.000 0.551 48 H N 0.439 119.516 119.070 0.011 0.000 2.387 48 H HA -0.169 4.388 4.556 0.002 0.000 0.299 48 H C 2.047 177.389 175.328 0.024 0.000 1.090 48 H CA 2.717 58.755 56.048 -0.016 0.000 1.332 48 H CB -0.546 29.240 29.762 0.040 0.000 1.386 48 H HN 0.112 nan 8.280 nan 0.000 0.516 49 I N -0.768 119.806 120.570 0.006 0.000 2.252 49 I HA -0.246 3.925 4.170 0.002 0.000 0.245 49 I C 2.243 178.427 176.117 0.111 0.000 1.102 49 I CA 0.965 62.296 61.300 0.051 0.000 1.385 49 I CB -0.149 37.886 38.000 0.059 0.000 1.064 49 I HN 0.153 nan 8.210 nan 0.000 0.414 50 V N 0.753 120.696 119.914 0.048 0.000 2.261 50 V HA -0.301 3.820 4.120 0.002 0.000 0.246 50 V C 2.675 178.660 176.094 -0.181 0.000 1.047 50 V CA 2.591 64.897 62.300 0.010 0.000 1.015 50 V CB -1.328 30.404 31.823 -0.151 0.000 0.642 50 V HN 0.643 nan 8.190 nan 0.000 0.446 51 T N -1.233 113.091 114.554 -0.384 0.000 2.951 51 T HA 0.002 4.353 4.350 0.002 0.000 0.268 51 T C 1.848 176.460 174.700 -0.146 0.000 1.073 51 T CA 1.116 63.013 62.100 -0.338 0.000 1.134 51 T CB -0.362 68.262 68.868 -0.406 0.000 0.884 51 T HN 0.452 nan 8.240 nan 0.000 0.479 52 A N 1.182 123.938 122.820 -0.106 0.000 2.076 52 A HA 0.116 4.437 4.320 0.002 0.000 0.220 52 A C 2.210 179.812 177.584 0.030 0.000 1.160 52 A CA 1.011 53.029 52.037 -0.032 0.000 0.653 52 A CB -0.860 18.189 19.000 0.082 0.000 0.801 52 A HN 0.628 nan 8.150 nan 0.000 0.455 53 I N 0.341 120.934 120.570 0.038 0.000 2.110 53 I HA -0.125 4.047 4.170 0.002 0.000 0.236 53 I C -0.363 175.760 176.117 0.010 0.000 1.068 53 I CA 1.322 62.629 61.300 0.012 0.000 1.333 53 I CB -0.963 37.057 38.000 0.034 0.000 1.054 53 I HN 0.203 nan 8.210 nan 0.000 0.402 54 P HA -0.093 nan 4.420 nan 0.000 0.222 54 P C 1.820 179.068 177.300 -0.088 0.000 1.147 54 P CA 1.270 64.279 63.100 -0.151 0.000 0.790 54 P CB -0.020 31.532 31.700 -0.248 0.000 0.780 55 V N 0.039 119.954 119.914 0.000 0.000 2.346 55 V HA -0.147 3.974 4.120 0.002 0.000 0.244 55 V C 2.634 178.856 176.094 0.213 0.000 1.037 55 V CA 1.302 63.666 62.300 0.107 0.000 1.029 55 V CB -0.854 31.039 31.823 0.116 0.000 0.663 55 V HN -0.011 nan 8.190 nan 0.000 0.454 56 I N -0.235 120.447 120.570 0.188 0.000 2.315 56 I HA -0.185 3.986 4.170 0.002 0.000 0.248 56 I C 1.981 178.243 176.117 0.240 0.000 1.117 56 I CA 1.488 62.963 61.300 0.292 0.000 1.404 56 I CB -0.103 38.001 38.000 0.173 0.000 1.071 56 I HN 0.251 nan 8.210 nan 0.000 0.419 57 L N 0.230 121.491 121.223 0.063 0.000 2.591 57 L HA -0.018 4.323 4.340 0.002 0.000 0.228 57 L C 2.577 179.414 176.870 -0.055 0.000 1.133 57 L CA 0.426 55.263 54.840 -0.005 0.000 0.880 57 L CB -0.478 41.522 42.059 -0.097 0.000 1.033 57 L HN 0.318 nan 8.230 nan 0.000 0.450 58 S N 0.127 115.803 115.700 -0.041 0.000 2.368 58 S HA -0.143 4.329 4.470 0.002 0.000 0.225 58 S C 2.009 176.557 174.600 -0.087 0.000 1.030 58 S CA 1.184 59.330 58.200 -0.089 0.000 0.999 58 S CB -0.838 62.328 63.200 -0.057 0.000 0.844 58 S HN 0.423 nan 8.310 nan 0.000 0.459 59 G N 1.379 110.144 108.800 -0.059 0.000 2.598 59 G HA2 -0.040 3.922 3.960 0.002 0.000 0.215 59 G HA3 -0.040 3.922 3.960 0.002 0.000 0.215 59 G C 1.532 176.297 174.900 -0.224 0.000 1.131 59 G CA 1.158 46.229 45.100 -0.047 0.000 0.785 59 G HN 0.736 nan 8.290 nan 0.000 0.539 60 T N -2.843 111.451 114.554 -0.433 0.000 3.023 60 T HA 0.295 4.647 4.350 0.002 0.000 0.266 60 T C 2.120 176.780 174.700 -0.067 0.000 1.093 60 T CA 1.107 62.966 62.100 -0.401 0.000 1.129 60 T CB -0.139 68.574 68.868 -0.259 0.000 0.899 60 T HN 1.243 nan 8.240 nan 0.000 0.491 61 G N 0.731 109.496 108.800 -0.058 0.000 2.199 61 G HA2 -0.221 3.740 3.960 0.002 0.000 0.254 61 G HA3 -0.221 3.740 3.960 0.002 0.000 0.254 61 G C -0.063 174.856 174.900 0.032 0.000 0.982 61 G CA 0.108 45.205 45.100 -0.005 0.000 0.632 61 G HN 0.757 nan 8.290 nan 0.000 0.529 62 L N 2.532 123.784 121.223 0.048 0.000 2.530 62 L HA 0.525 4.866 4.340 0.002 0.000 0.273 62 L C 0.462 177.363 176.870 0.052 0.000 1.141 62 L CA 0.057 54.901 54.840 0.007 0.000 0.905 62 L CB 0.312 42.249 42.059 -0.204 0.000 1.202 62 L HN 0.060 nan 8.230 nan 0.000 0.473 63 K N 6.397 126.827 120.400 0.051 0.000 2.185 63 K HA 0.787 5.108 4.320 0.002 0.000 0.269 63 K C -0.741 175.926 176.600 0.112 0.000 0.987 63 K CA -0.339 55.931 56.287 -0.029 0.000 0.865 63 K CB 1.196 33.674 32.500 -0.036 0.000 1.090 63 K HN 0.532 nan 8.250 nan 0.000 0.450 64 F N -2.730 117.197 119.950 -0.038 0.000 2.719 64 F HA 0.491 5.019 4.527 0.001 0.000 0.309 64 F C -0.494 175.297 175.800 -0.015 0.000 1.138 64 F CA -1.219 56.767 58.000 -0.023 0.000 0.943 64 F CB 1.076 40.072 39.000 -0.008 0.000 1.304 64 F HN 0.377 nan 8.300 nan 0.000 0.445 65 E N 0.353 120.659 120.200 0.176 0.000 2.384 65 E HA 0.570 4.921 4.350 0.002 0.000 0.266 65 E C -0.082 176.592 176.600 0.123 0.000 1.012 65 E CA 0.413 56.862 56.400 0.081 0.000 0.901 65 E CB 0.685 30.437 29.700 0.088 0.000 0.967 65 E HN 1.679 nan 8.360 nan 0.000 0.435 66 G N 2.890 111.701 108.800 0.019 0.000 2.318 66 G HA2 0.261 4.222 3.960 0.002 0.000 0.306 66 G HA3 0.261 4.222 3.960 0.002 0.000 0.306 66 G C -0.923 173.957 174.900 -0.032 0.000 1.696 66 G CA -0.588 44.527 45.100 0.025 0.000 0.905 66 G HN 0.634 nan 8.290 nan 0.000 0.700 67 E N 0.527 120.719 120.200 -0.013 0.000 2.452 67 E HA 0.361 4.712 4.350 0.002 0.000 0.261 67 E C 1.483 178.023 176.600 -0.100 0.000 0.987 67 E CA 0.962 57.351 56.400 -0.017 0.000 0.926 67 E CB 0.867 30.602 29.700 0.058 0.000 0.934 67 E HN 0.701 nan 8.360 nan 0.000 0.452 68 T N -0.259 114.263 114.554 -0.054 0.000 2.975 68 T HA 0.274 4.625 4.350 0.002 0.000 0.257 68 T C 0.608 175.300 174.700 -0.012 0.000 1.003 68 T CA 0.195 62.261 62.100 -0.055 0.000 0.932 68 T CB -0.019 68.830 68.868 -0.033 0.000 1.087 68 T HN 0.405 nan 8.240 nan 0.000 0.512 69 K N 2.670 123.095 120.400 0.040 0.000 2.262 69 K HA 0.438 4.759 4.320 0.002 0.000 0.282 69 K C 0.376 177.083 176.600 0.177 0.000 1.066 69 K CA -0.199 56.157 56.287 0.115 0.000 0.901 69 K CB 0.143 32.730 32.500 0.145 0.000 1.089 69 K HN 0.478 nan 8.250 nan 0.000 0.476 70 D N -0.311 120.202 120.400 0.188 0.000 2.319 70 D HA 0.018 4.660 4.640 0.002 0.000 0.230 70 D C -0.438 176.103 176.300 0.402 0.000 1.094 70 D CA 0.137 54.297 54.000 0.267 0.000 0.856 70 D CB -0.385 40.550 40.800 0.225 0.000 0.915 70 D HN 0.509 nan 8.370 nan 0.000 0.517 71 Y N 0.945 121.360 120.300 0.193 0.000 2.433 71 Y HA 0.409 4.961 4.550 0.002 0.000 0.337 71 Y C -2.372 173.588 175.900 0.101 0.000 1.026 71 Y CA -1.918 56.244 58.100 0.105 0.000 1.037 71 Y CB 1.761 40.251 38.460 0.050 0.000 1.245 71 Y HN -0.178 nan 8.280 nan 0.000 0.443 72 P HA 0.308 nan 4.420 nan 0.000 0.276 72 P C -1.208 175.823 177.300 -0.450 0.000 1.261 72 P CA -0.306 62.367 63.100 -0.712 0.000 0.800 72 P CB 1.536 32.926 31.700 -0.516 0.000 1.066 73 V N 2.068 121.643 119.914 -0.565 0.000 2.481 73 V HA 0.250 4.372 4.120 0.002 0.000 0.286 73 V C -1.931 173.792 176.094 -0.617 0.000 1.042 73 V CA -1.541 60.416 62.300 -0.572 0.000 0.928 73 V CB 0.506 32.106 31.823 -0.371 0.000 0.986 73 V HN 0.600 nan 8.190 nan 0.000 0.462 74 P HA 0.089 nan 4.420 nan 0.000 0.267 74 P C 0.876 177.950 177.300 -0.376 0.000 1.200 74 P CA 0.072 62.807 63.100 -0.609 0.000 0.772 74 P CB 0.417 31.656 31.700 -0.769 0.000 0.855 75 T N -2.733 111.662 114.554 -0.265 0.000 3.081 75 T HA 0.080 4.431 4.350 0.002 0.000 0.250 75 T C 0.712 175.328 174.700 -0.141 0.000 1.100 75 T CA 0.054 62.045 62.100 -0.182 0.000 1.038 75 T CB -0.113 68.669 68.868 -0.144 0.000 0.962 75 T HN 0.364 nan 8.240 nan 0.000 0.516 76 S N 0.131 115.742 115.700 -0.149 0.000 2.449 76 S HA 0.696 5.167 4.470 0.002 0.000 0.310 76 S C 1.268 175.812 174.600 -0.093 0.000 1.096 76 S CA -0.321 57.818 58.200 -0.102 0.000 1.095 76 S CB 1.284 64.433 63.200 -0.087 0.000 1.007 76 S HN 0.359 nan 8.310 nan 0.000 0.474 77 A N 4.723 127.507 122.820 -0.061 0.000 2.121 77 A HA 0.049 4.370 4.320 0.002 0.000 0.218 77 A C 2.025 179.600 177.584 -0.014 0.000 1.154 77 A CA 1.122 53.137 52.037 -0.037 0.000 0.679 77 A CB -0.409 18.575 19.000 -0.027 0.000 0.795 77 A HN 0.879 nan 8.150 nan 0.000 0.458 78 K N -0.671 119.717 120.400 -0.019 0.000 2.103 78 K HA -0.094 4.228 4.320 0.002 0.000 0.204 78 K C 1.894 178.503 176.600 0.015 0.000 1.052 78 K CA 1.607 57.894 56.287 0.000 0.000 0.945 78 K CB -0.186 32.311 32.500 -0.007 0.000 0.722 78 K HN 0.451 nan 8.250 nan 0.000 0.443 79 T N 1.584 116.128 114.554 -0.016 0.000 2.720 79 T HA -0.126 4.225 4.350 0.002 0.000 0.268 79 T C 1.792 176.538 174.700 0.078 0.000 1.037 79 T CA 1.355 63.450 62.100 -0.009 0.000 1.144 79 T CB -0.116 68.683 68.868 -0.116 0.000 0.864 79 T HN 0.174 nan 8.240 nan 0.000 0.444 80 I N 1.233 121.842 120.570 0.066 0.000 2.163 80 I HA -0.125 4.046 4.170 0.002 0.000 0.240 80 I C 3.005 179.274 176.117 0.253 0.000 1.081 80 I CA 1.134 62.578 61.300 0.241 0.000 1.353 80 I CB -0.583 37.513 38.000 0.161 0.000 1.054 80 I HN 0.182 nan 8.210 nan 0.000 0.407 81 A N 0.623 123.528 122.820 0.142 0.000 1.902 81 A HA -0.243 4.079 4.320 0.002 0.000 0.217 81 A C 1.884 179.569 177.584 0.168 0.000 1.181 81 A CA 2.244 54.357 52.037 0.128 0.000 0.623 81 A CB -0.621 18.414 19.000 0.059 0.000 0.818 81 A HN 0.361 nan 8.150 nan 0.000 0.443 82 D N -0.427 120.056 120.400 0.139 0.000 2.123 82 D HA -0.003 4.639 4.640 0.002 0.000 0.200 82 D C 2.146 178.542 176.300 0.161 0.000 0.976 82 D CA 1.335 55.410 54.000 0.125 0.000 0.831 82 D CB -0.809 40.043 40.800 0.087 0.000 0.974 82 D HN 0.382 nan 8.370 nan 0.000 0.469 83 G N 0.004 108.939 108.800 0.225 0.000 2.529 83 G HA2 -0.373 3.588 3.960 0.002 0.000 0.219 83 G HA3 -0.373 3.588 3.960 0.002 0.000 0.219 83 G C 1.616 176.644 174.900 0.212 0.000 1.177 83 G CA 1.128 46.389 45.100 0.268 0.000 0.773 83 G HN 0.303 nan 8.290 nan 0.000 0.573 84 Y N 1.335 121.708 120.300 0.122 0.000 2.128 84 Y HA -0.149 4.402 4.550 0.002 0.000 0.284 84 Y C 2.979 178.923 175.900 0.074 0.000 1.154 84 Y CA 2.254 60.402 58.100 0.080 0.000 1.149 84 Y CB -0.304 38.194 38.460 0.064 0.000 0.976 84 Y HN 0.182 nan 8.280 nan 0.000 0.505 85 R N 0.452 121.036 120.500 0.140 0.000 2.083 85 R HA -0.209 4.133 4.340 0.002 0.000 0.237 85 R C 2.423 178.720 176.300 -0.006 0.000 1.137 85 R CA 2.046 58.174 56.100 0.047 0.000 0.951 85 R CB -0.309 30.039 30.300 0.080 0.000 0.851 85 R HN 0.281 nan 8.270 nan 0.000 0.434 86 K N -0.286 120.135 120.400 0.035 0.000 2.009 86 K HA -0.131 4.190 4.320 0.002 0.000 0.210 86 K C 1.955 178.572 176.600 0.028 0.000 1.049 86 K CA 1.689 57.999 56.287 0.039 0.000 0.929 86 K CB -0.238 32.304 32.500 0.071 0.000 0.714 86 K HN 0.126 nan 8.250 nan 0.000 0.440 87 V N 1.325 121.254 119.914 0.024 0.000 2.548 87 V HA -0.180 3.942 4.120 0.002 0.000 0.249 87 V C 1.821 177.923 176.094 0.012 0.000 1.055 87 V CA 1.916 64.253 62.300 0.062 0.000 1.065 87 V CB -0.388 31.484 31.823 0.082 0.000 0.681 87 V HN 0.421 nan 8.190 nan 0.000 0.462 88 N N -0.145 118.500 118.700 -0.093 0.000 2.120 88 N HA -0.164 4.577 4.740 0.002 0.000 0.188 88 N C 1.783 177.301 175.510 0.013 0.000 1.024 88 N CA 2.389 55.433 53.050 -0.010 0.000 0.852 88 N CB -0.372 37.992 38.487 -0.204 0.000 1.003 88 N HN 0.472 nan 8.380 nan 0.000 0.424 89 T N -0.334 114.199 114.554 -0.036 0.000 2.746 89 T HA -0.055 4.297 4.350 0.002 0.000 0.267 89 T C 1.805 176.452 174.700 -0.089 0.000 1.039 89 T CA 1.374 63.443 62.100 -0.051 0.000 1.142 89 T CB -0.593 68.257 68.868 -0.030 0.000 0.866 89 T HN 0.431 nan 8.240 nan 0.000 0.444 90 A N 1.103 123.887 122.820 -0.059 0.000 1.930 90 A HA -0.007 4.314 4.320 0.002 0.000 0.217 90 A C 1.983 179.384 177.584 -0.304 0.000 1.175 90 A CA 1.236 53.235 52.037 -0.063 0.000 0.627 90 A CB -0.819 18.244 19.000 0.104 0.000 0.815 90 A HN 0.484 nan 8.150 nan 0.000 0.443 91 F N 0.959 120.485 119.950 -0.706 0.000 2.060 91 F HA -0.119 4.409 4.527 0.001 0.000 0.295 91 F C 2.168 177.575 175.800 -0.655 0.000 1.120 91 F CA 1.959 59.218 58.000 -1.234 0.000 1.205 91 F CB -0.867 37.535 39.000 -0.996 0.000 0.986 91 F HN 0.002 nan 8.300 nan 0.000 0.470 92 V N 0.783 120.204 119.914 -0.822 0.000 2.490 92 V HA -0.258 3.864 4.120 0.002 0.000 0.250 92 V C 2.345 178.156 176.094 -0.471 0.000 1.061 92 V CA 2.140 63.984 62.300 -0.760 0.000 1.064 92 V CB -0.731 30.898 31.823 -0.324 0.000 0.670 92 V HN 0.384 nan 8.190 nan 0.000 0.461 93 E N 0.004 120.004 120.200 -0.333 0.000 2.106 93 E HA -0.151 4.200 4.350 0.002 0.000 0.192 93 E C 2.307 178.768 176.600 -0.232 0.000 0.984 93 E CA 1.216 57.486 56.400 -0.217 0.000 0.806 93 E CB -0.220 29.398 29.700 -0.135 0.000 0.750 93 E HN 0.622 nan 8.360 nan 0.000 0.458 94 A N 0.786 123.425 122.820 -0.301 0.000 1.930 94 A HA -0.096 4.225 4.320 0.002 0.000 0.215 94 A C 2.087 179.448 177.584 -0.371 0.000 1.176 94 A CA 0.578 52.467 52.037 -0.248 0.000 0.632 94 A CB -0.400 18.512 19.000 -0.148 0.000 0.819 94 A HN 0.182 nan 8.150 nan 0.000 0.445 95 L N -0.181 120.704 121.223 -0.564 0.000 2.012 95 L HA -0.225 4.116 4.340 0.002 0.000 0.210 95 L C 2.589 179.275 176.870 -0.306 0.000 1.073 95 L CA 2.197 56.664 54.840 -0.622 0.000 0.748 95 L CB -0.425 41.173 42.059 -0.768 0.000 0.891 95 L HN 0.477 nan 8.230 nan 0.000 0.431 96 Q N -1.674 117.978 119.800 -0.248 0.000 2.172 96 Q HA -0.125 4.216 4.340 0.002 0.000 0.200 96 Q C 2.191 178.147 176.000 -0.072 0.000 0.964 96 Q CA 1.527 57.258 55.803 -0.121 0.000 0.855 96 Q CB 0.033 28.703 28.738 -0.113 0.000 0.918 96 Q HN 0.504 nan 8.270 nan 0.000 0.444 97 S N 0.454 116.097 115.700 -0.094 0.000 2.357 97 S HA -0.072 4.399 4.470 0.002 0.000 0.221 97 S C 1.525 176.118 174.600 -0.010 0.000 1.031 97 S CA 0.910 59.081 58.200 -0.048 0.000 0.982 97 S CB 0.071 63.237 63.200 -0.055 0.000 0.853 97 S HN 0.307 nan 8.310 nan 0.000 0.458 98 E N -1.111 119.076 120.200 -0.020 0.000 2.340 98 E HA 0.098 4.449 4.350 0.002 0.000 0.198 98 E C -0.444 176.332 176.600 0.293 0.000 0.961 98 E CA 0.289 56.738 56.400 0.083 0.000 0.905 98 E CB 0.203 29.925 29.700 0.037 0.000 0.884 98 E HN 0.393 nan 8.360 nan 0.000 0.491 99 W N 1.956 123.221 121.300 -0.057 0.000 2.570 99 W HA 0.355 5.019 4.660 0.007 0.000 0.337 99 W C 0.693 177.183 176.519 -0.049 0.000 1.067 99 W CA -0.935 56.374 57.345 -0.060 0.000 1.229 99 W CB 0.828 30.238 29.460 -0.083 0.000 1.355 99 W HN -0.240 nan 8.180 nan 0.000 0.555 100 T N -2.370 112.273 114.554 0.148 0.000 2.807 100 T HA 0.270 4.622 4.350 0.002 0.000 0.277 100 T C 0.600 175.319 174.700 0.032 0.000 1.006 100 T CA -0.603 61.541 62.100 0.073 0.000 1.006 100 T CB 1.510 70.398 68.868 0.033 0.000 1.274 100 T HN 0.236 nan 8.240 nan 0.000 0.569 101 D N 0.415 120.829 120.400 0.023 0.000 2.190 101 D HA -0.147 4.494 4.640 0.002 0.000 0.200 101 D C 2.007 178.281 176.300 -0.044 0.000 0.992 101 D CA 1.546 55.552 54.000 0.010 0.000 0.854 101 D CB -0.156 40.657 40.800 0.022 0.000 0.936 101 D HN 0.813 nan 8.370 nan 0.000 0.462 102 K N 0.853 121.213 120.400 -0.066 0.000 2.148 102 K HA -0.120 4.202 4.320 0.002 0.000 0.204 102 K C 1.251 177.737 176.600 -0.190 0.000 1.050 102 K CA 1.191 57.418 56.287 -0.099 0.000 0.942 102 K CB -0.100 32.353 32.500 -0.078 0.000 0.724 102 K HN -0.023 nan 8.250 nan 0.000 0.446 103 D N 1.518 121.745 120.400 -0.287 0.000 2.265 103 D HA -0.117 4.524 4.640 0.002 0.000 0.208 103 D C 1.921 177.815 176.300 -0.676 0.000 0.977 103 D CA 0.932 54.585 54.000 -0.578 0.000 0.871 103 D CB -0.006 40.238 40.800 -0.926 0.000 0.925 103 D HN 0.299 nan 8.370 nan 0.000 0.485 104 L N 0.824 121.799 121.223 -0.412 0.000 2.353 104 L HA -0.120 4.221 4.340 0.002 0.000 0.220 104 L C 2.596 179.351 176.870 -0.192 0.000 1.133 104 L CA 1.206 55.876 54.840 -0.283 0.000 0.798 104 L CB -0.441 41.565 42.059 -0.088 0.000 0.922 104 L HN 0.123 nan 8.230 nan 0.000 0.445 105 T N -5.545 108.901 114.554 -0.180 0.000 3.057 105 T HA 0.006 4.358 4.350 0.002 0.000 0.254 105 T C 0.951 175.573 174.700 -0.129 0.000 1.094 105 T CA -0.092 61.938 62.100 -0.116 0.000 1.088 105 T CB -0.446 68.371 68.868 -0.084 0.000 0.934 105 T HN 0.068 nan 8.240 nan 0.000 0.497 106 T N 3.494 117.923 114.554 -0.208 0.000 2.831 106 T HA 0.263 4.614 4.350 0.002 0.000 0.291 106 T C 0.286 174.918 174.700 -0.114 0.000 0.981 106 T CA -0.074 61.918 62.100 -0.179 0.000 1.174 106 T CB -0.094 68.614 68.868 -0.266 0.000 0.929 106 T HN 0.345 nan 8.240 nan 0.000 0.532 107 I N 4.937 125.476 120.570 -0.051 0.000 2.452 107 I HA 0.145 4.316 4.170 0.002 0.000 0.287 107 I C 0.873 177.010 176.117 0.033 0.000 1.079 107 I CA -0.063 61.245 61.300 0.013 0.000 1.387 107 I CB 0.251 38.260 38.000 0.015 0.000 1.404 107 I HN 0.580 nan 8.210 nan 0.000 0.522 108 N N 4.335 123.114 118.700 0.131 0.000 2.577 108 N HA 0.254 4.996 4.740 0.002 0.000 0.285 108 N C -1.290 174.404 175.510 0.307 0.000 1.309 108 N CA -0.672 52.466 53.050 0.146 0.000 0.798 108 N CB 1.831 40.295 38.487 -0.039 0.000 1.463 108 N HN 0.460 nan 8.380 nan 0.000 0.518 109 D N 0.311 120.866 120.400 0.258 0.000 2.313 109 D HA 0.202 4.843 4.640 0.002 0.000 0.239 109 D C -1.174 175.301 176.300 0.291 0.000 1.142 109 D CA -0.182 53.942 54.000 0.206 0.000 0.847 109 D CB 0.153 41.007 40.800 0.090 0.000 1.082 109 D HN 0.175 nan 8.370 nan 0.000 0.480 110 F N 6.013 125.938 119.950 -0.043 0.000 2.313 110 F HA 0.290 4.815 4.527 -0.003 0.000 0.369 110 F C -0.411 175.291 175.800 -0.163 0.000 1.109 110 F CA -1.250 56.552 58.000 -0.331 0.000 1.132 110 F CB -0.346 38.232 39.000 -0.704 0.000 1.291 110 F HN 0.309 nan 8.300 nan 0.000 0.496 111 F N 4.423 124.099 119.950 -0.457 0.000 2.783 111 F HA -0.134 4.396 4.527 0.004 0.000 0.222 111 F C 1.399 177.076 175.800 -0.204 0.000 1.028 111 F CA 0.958 58.717 58.000 -0.403 0.000 0.862 111 F CB -1.469 37.136 39.000 -0.659 0.000 0.744 111 F HN 0.826 nan 8.300 nan 0.000 0.850 112 G N -0.580 108.235 108.800 0.025 0.000 2.313 112 G HA2 -0.298 3.663 3.960 0.002 0.000 0.215 112 G HA3 -0.298 3.663 3.960 0.002 0.000 0.215 112 G C 0.369 175.294 174.900 0.042 0.000 1.023 112 G CA -0.175 44.947 45.100 0.036 0.000 0.626 112 G HN 0.793 nan 8.290 nan 0.000 0.503 113 R N 1.254 121.789 120.500 0.057 0.000 2.474 113 R HA 0.697 5.038 4.340 0.002 0.000 0.295 113 R C -2.732 173.611 176.300 0.072 0.000 0.980 113 R CA -1.718 54.420 56.100 0.063 0.000 0.934 113 R CB 2.462 32.806 30.300 0.072 0.000 1.101 113 R HN 0.234 nan 8.270 nan 0.000 0.469 117 N N 0.204 118.932 118.700 0.047 0.000 2.205 117 N HA -0.135 4.606 4.740 0.002 0.000 0.186 117 N C 1.522 177.110 175.510 0.129 0.000 1.015 117 N CA 1.872 54.938 53.050 0.027 0.000 0.862 117 N CB -0.222 38.010 38.487 -0.426 0.000 0.986 117 N HN 0.594 nan 8.380 nan 0.000 0.429 118 S N 0.497 116.236 115.700 0.066 0.000 2.399 118 S HA -0.054 4.418 4.470 0.002 0.000 0.231 118 S C 1.908 176.612 174.600 0.174 0.000 1.022 118 S CA 0.582 58.860 58.200 0.131 0.000 0.983 118 S CB -0.229 63.075 63.200 0.173 0.000 0.803 118 S HN 0.127 nan 8.310 nan 0.000 0.480 119 I N 0.806 121.442 120.570 0.110 0.000 2.353 119 I HA 0.018 4.189 4.170 0.002 0.000 0.248 119 I C 2.144 178.203 176.117 -0.097 0.000 1.119 119 I CA 0.661 61.961 61.300 -0.000 0.000 1.417 119 I CB -1.585 36.360 38.000 -0.091 0.000 1.078 119 I HN 0.189 nan 8.210 nan 0.000 0.421 120 F N 1.126 120.974 119.950 -0.170 0.000 2.087 120 F HA -0.202 4.322 4.527 -0.005 0.000 0.299 120 F C 1.754 177.443 175.800 -0.184 0.000 1.100 120 F CA 1.062 58.915 58.000 -0.246 0.000 1.226 120 F CB -0.805 38.115 39.000 -0.133 0.000 0.983 120 F HN -0.075 nan 8.300 nan 0.000 0.479 124 L N 2.254 123.552 121.223 0.125 0.000 2.012 124 L HA 0.142 4.483 4.340 0.002 0.000 0.210 124 L C 1.984 179.100 176.870 0.410 0.000 1.073 124 L CA 1.929 56.899 54.840 0.217 0.000 0.748 124 L CB -0.551 41.545 42.059 0.061 0.000 0.891 124 L HN 0.406 nan 8.230 nan 0.000 0.431 125 I N -0.561 120.280 120.570 0.451 0.000 2.202 125 I HA -0.267 3.904 4.170 0.002 0.000 0.242 125 I C 2.075 178.432 176.117 0.401 0.000 1.091 125 I CA 1.093 62.712 61.300 0.532 0.000 1.368 125 I CB -0.523 37.807 38.000 0.550 0.000 1.058 125 I HN 0.356 nan 8.210 nan 0.000 0.410 126 N N 0.054 118.950 118.700 0.326 0.000 2.120 126 N HA -0.236 4.505 4.740 0.002 0.000 0.188 126 N C 1.814 177.498 175.510 0.289 0.000 1.024 126 N CA 1.260 54.467 53.050 0.261 0.000 0.852 126 N CB -0.684 37.916 38.487 0.189 0.000 1.003 126 N HN 0.453 nan 8.380 nan 0.000 0.424 127 H N 0.981 120.191 119.070 0.234 0.000 2.290 127 H HA -0.116 4.442 4.556 0.004 0.000 0.298 127 H C 1.910 177.464 175.328 0.377 0.000 1.087 127 H CA 1.849 58.068 56.048 0.286 0.000 1.291 127 H CB 0.073 30.006 29.762 0.285 0.000 1.369 127 H HN 0.299 nan 8.280 nan 0.000 0.492 128 Q N 0.108 120.107 119.800 0.332 0.000 2.135 128 Q HA -0.192 4.149 4.340 0.002 0.000 0.204 128 Q C 2.207 178.328 176.000 0.203 0.000 0.981 128 Q CA 1.913 57.874 55.803 0.263 0.000 0.856 128 Q CB -0.052 28.900 28.738 0.358 0.000 0.902 128 Q HN 0.357 nan 8.270 nan 0.000 0.425 129 N N -0.364 118.478 118.700 0.237 0.000 2.216 129 N HA -0.190 4.551 4.740 0.002 0.000 0.183 129 N C 1.590 177.205 175.510 0.175 0.000 1.017 129 N CA 1.713 54.898 53.050 0.225 0.000 0.861 129 N CB -0.301 38.365 38.487 0.298 0.000 0.986 129 N HN 0.416 nan 8.380 nan 0.000 0.428 130 H N -0.243 118.856 119.070 0.049 0.000 2.290 130 H HA -0.091 4.467 4.556 0.003 0.000 0.298 130 H C 1.757 177.031 175.328 -0.089 0.000 1.087 130 H CA 2.247 58.260 56.048 -0.058 0.000 1.291 130 H CB -0.435 29.226 29.762 -0.169 0.000 1.369 130 H HN 0.349 nan 8.280 nan 0.000 0.492 131 H N -0.142 118.849 119.070 -0.131 0.000 2.428 131 H HA -0.019 4.538 4.556 0.002 0.000 0.296 131 H C 2.466 177.747 175.328 -0.079 0.000 1.062 131 H CA 1.295 57.254 56.048 -0.149 0.000 1.350 131 H CB -0.116 29.646 29.762 0.000 0.000 1.403 131 H HN 0.387 nan 8.280 nan 0.000 0.533 132 R N 0.764 121.309 120.500 0.075 0.000 2.096 132 R HA -0.093 4.249 4.340 0.002 0.000 0.235 132 R C 2.482 178.776 176.300 -0.009 0.000 1.127 132 R CA 1.152 57.262 56.100 0.016 0.000 0.968 132 R CB -0.352 29.945 30.300 -0.005 0.000 0.861 132 R HN 0.291 nan 8.270 nan 0.000 0.440 133 G N 0.638 109.428 108.800 -0.017 0.000 2.440 133 G HA2 -0.256 3.706 3.960 0.002 0.000 0.218 133 G HA3 -0.256 3.706 3.960 0.002 0.000 0.218 133 G C 0.497 175.365 174.900 -0.052 0.000 1.154 133 G CA 0.359 45.444 45.100 -0.025 0.000 0.767 133 G HN 0.408 nan 8.290 nan 0.000 0.552 137 V N 2.688 122.599 119.914 -0.005 0.000 2.295 137 V HA 0.163 4.284 4.120 0.002 0.000 0.246 137 V C 1.922 178.018 176.094 0.003 0.000 1.049 137 V CA 1.428 63.726 62.300 -0.002 0.000 1.024 137 V CB -0.823 30.997 31.823 -0.006 0.000 0.648 137 V HN 0.468 nan 8.190 nan 0.000 0.447 141 Q N 0.023 119.824 119.800 0.002 0.000 2.224 141 Q HA 0.112 4.453 4.340 0.002 0.000 0.203 141 Q C 1.342 177.345 176.000 0.005 0.000 0.970 141 Q CA 1.496 57.301 55.803 0.004 0.000 0.865 141 Q CB 0.172 28.914 28.738 0.008 0.000 0.922 141 Q HN 0.369 nan 8.270 nan 0.000 0.445 142 A N -0.073 122.749 122.820 0.004 0.000 2.238 142 A HA 0.266 4.587 4.320 0.002 0.000 0.208 142 A C 1.399 178.982 177.584 -0.002 0.000 1.177 142 A CA 0.719 52.757 52.037 0.002 0.000 0.804 142 A CB -0.355 18.646 19.000 0.001 0.000 0.823 142 A HN 0.431 nan 8.150 nan 0.000 0.482 143 G N -1.140 107.659 108.800 -0.003 0.000 2.147 143 G HA2 -0.207 3.754 3.960 0.002 0.000 0.244 143 G HA3 -0.207 3.754 3.960 0.002 0.000 0.244 143 G C -0.001 174.894 174.900 -0.007 0.000 1.005 143 G CA 0.387 45.484 45.100 -0.004 0.000 0.713 143 G HN 0.450 nan 8.290 nan 0.000 0.515 144 L N -0.095 121.123 121.223 -0.009 0.000 2.375 144 L HA 0.796 5.138 4.340 0.002 0.000 0.268 144 L C 1.170 178.031 176.870 -0.014 0.000 1.058 144 L CA -0.128 54.705 54.840 -0.013 0.000 0.803 144 L CB 1.146 43.196 42.059 -0.015 0.000 1.212 144 L HN 0.285 nan 8.230 nan 0.000 0.451 145 T N 1.131 115.675 114.554 -0.017 0.000 2.728 145 T HA 0.501 4.853 4.350 0.002 0.000 0.296 145 T C -0.173 174.512 174.700 -0.025 0.000 0.940 145 T CA -0.467 61.622 62.100 -0.018 0.000 1.013 145 T CB 0.218 69.076 68.868 -0.018 0.000 0.912 145 T HN 0.228 nan 8.240 nan 0.000 0.484 146 V N 7.137 127.036 119.914 -0.025 0.000 2.408 146 V HA 0.311 4.432 4.120 0.002 0.000 0.267 146 V C -1.534 174.536 176.094 -0.040 0.000 1.047 146 V CA -1.270 61.010 62.300 -0.034 0.000 0.937 146 V CB 0.596 32.400 31.823 -0.030 0.000 0.999 146 V HN 0.882 nan 8.190 nan 0.000 0.472 147 P HA 0.230 nan 4.420 nan 0.000 0.271 147 P C 0.304 177.560 177.300 -0.072 0.000 1.216 147 P CA 0.030 63.093 63.100 -0.063 0.000 0.776 147 P CB 0.747 32.399 31.700 -0.079 0.000 0.881 148 G N 0.425 109.188 108.800 -0.061 0.000 2.636 148 G HA2 0.439 4.400 3.960 0.002 0.000 0.246 148 G HA3 0.439 4.400 3.960 0.002 0.000 0.246 148 G C -0.973 173.868 174.900 -0.099 0.000 1.216 148 G CA -0.321 44.747 45.100 -0.054 0.000 0.854 148 G HN 0.532 nan 8.290 nan 0.000 0.572 149 V N 1.073 120.929 119.914 -0.096 0.000 2.932 149 V HA 0.610 4.732 4.120 0.002 0.000 0.307 149 V C -0.848 175.198 176.094 -0.080 0.000 1.147 149 V CA -0.574 61.599 62.300 -0.211 0.000 0.951 149 V CB 0.707 32.283 31.823 -0.411 0.000 1.031 149 V HN 1.029 nan 8.190 nan 0.000 0.426 150 Y N 0.000 120.431 120.300 0.219 0.000 2.660 150 Y HA 0.000 4.551 4.550 0.002 0.000 0.201 150 Y CA 0.000 58.172 58.100 0.120 0.000 1.940 150 Y CB 0.000 38.507 38.460 0.078 0.000 1.050 150 Y HN 0.000 nan 8.280 nan 0.000 0.758