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 3hsr_1_B DATA FIRST_RESID 3 DATA SEQUENCE GSHMYLSKQL CFLFYVSSKE IIKKYTNYLK EYDLTYTGYI VLMAIENDEK DATA SEQUENCE LNIKKLGERV FLDSGTLTPL LKKLEKKDYV VRTRXXXXXX XLQISLTEQG DATA SEQUENCE KAIKSPLAEI SVKVFNEFNI SEREASDIIN NLRNFVSKNF 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.797 3.960 -0.271 0.000 0.244 3 G C 0.000 174.814 174.900 -0.144 0.000 0.946 3 G CA 0.000 45.151 45.100 0.085 0.000 0.502 4 S N -0.815 114.691 115.700 -0.323 0.000 2.382 4 S HA -0.163 4.144 4.470 -0.271 0.000 0.228 4 S C 1.853 176.168 174.600 -0.475 0.000 1.027 4 S CA 2.214 59.845 58.200 -0.948 0.000 0.991 4 S CB -0.542 62.458 63.200 -0.334 0.000 0.823 4 S HN 0.596 nan 8.310 nan 0.000 0.469 5 H N 0.661 119.545 119.070 -0.310 0.000 2.422 5 H HA 0.086 4.479 4.556 -0.273 0.000 0.298 5 H C 1.969 177.207 175.328 -0.150 0.000 1.098 5 H CA 1.677 57.619 56.048 -0.177 0.000 1.315 5 H CB -0.477 29.230 29.762 -0.092 0.000 1.382 5 H HN 0.486 nan 8.280 nan 0.000 0.523 6 M N 0.118 119.701 119.600 -0.030 0.000 2.216 6 M HA -0.036 4.281 4.480 -0.271 0.000 0.264 6 M C 1.969 178.289 176.300 0.034 0.000 1.080 6 M CA 1.284 56.595 55.300 0.018 0.000 1.153 6 M CB -0.475 32.159 32.600 0.056 0.000 1.356 6 M HN 0.336 nan 8.290 nan 0.000 0.432 7 Y N -1.239 119.101 120.300 0.067 0.000 2.263 7 Y HA 0.112 4.496 4.550 -0.277 0.000 0.292 7 Y C 1.650 177.584 175.900 0.056 0.000 1.130 7 Y CA 0.961 59.090 58.100 0.050 0.000 1.179 7 Y CB -1.158 37.323 38.460 0.036 0.000 0.998 7 Y HN 0.159 nan 8.280 nan 0.000 0.532 8 L N 0.202 121.375 121.223 -0.083 0.000 2.093 8 L HA -0.141 4.036 4.340 -0.271 0.000 0.208 8 L C 2.502 179.407 176.870 0.058 0.000 1.085 8 L CA 1.352 56.208 54.840 0.028 0.000 0.755 8 L CB -0.611 41.404 42.059 -0.073 0.000 0.904 8 L HN 0.243 nan 8.230 nan 0.000 0.435 9 S N -0.213 115.505 115.700 0.030 0.000 2.368 9 S HA -0.139 4.168 4.470 -0.271 0.000 0.224 9 S C 1.946 176.612 174.600 0.111 0.000 1.029 9 S CA 1.072 59.314 58.200 0.069 0.000 0.988 9 S CB -0.074 63.153 63.200 0.044 0.000 0.838 9 S HN 0.335 nan 8.310 nan 0.000 0.462 10 K N 0.909 121.373 120.400 0.107 0.000 2.063 10 K HA -0.080 4.077 4.320 -0.271 0.000 0.208 10 K C 2.486 179.181 176.600 0.159 0.000 1.048 10 K CA 1.081 57.441 56.287 0.121 0.000 0.928 10 K CB -0.107 32.453 32.500 0.101 0.000 0.713 10 K HN 0.246 nan 8.250 nan 0.000 0.442 11 Q N 0.717 120.608 119.800 0.151 0.000 2.046 11 Q HA -0.094 4.083 4.340 -0.271 0.000 0.200 11 Q C 2.326 178.429 176.000 0.171 0.000 0.975 11 Q CA 1.209 57.108 55.803 0.159 0.000 0.836 11 Q CB -0.304 28.511 28.738 0.128 0.000 0.896 11 Q HN 0.344 nan 8.270 nan 0.000 0.428 12 L N 0.121 121.440 121.223 0.159 0.000 2.013 12 L HA -0.277 3.900 4.340 -0.271 0.000 0.212 12 L C 2.877 179.934 176.870 0.311 0.000 1.073 12 L CA 1.464 56.430 54.840 0.211 0.000 0.753 12 L CB -0.715 41.498 42.059 0.257 0.000 0.890 12 L HN 0.367 nan 8.230 nan 0.000 0.432 13 C N -0.229 119.231 119.300 0.266 0.000 2.413 13 C HA -0.266 4.031 4.460 -0.271 0.000 0.278 13 C C 2.775 177.940 174.990 0.291 0.000 1.224 13 C CA 0.907 60.081 59.018 0.260 0.000 1.732 13 C CB -0.915 26.937 27.740 0.187 0.000 2.050 13 C HN 0.563 nan 8.230 nan 0.000 0.463 14 F N 1.177 121.212 119.950 0.142 0.000 2.134 14 F HA -0.016 4.521 4.527 0.018 0.000 0.299 14 F C 2.038 177.956 175.800 0.197 0.000 1.097 14 F CA 1.893 59.992 58.000 0.164 0.000 1.264 14 F CB -0.398 38.662 39.000 0.100 0.000 1.001 14 F HN 0.202 nan 8.300 nan 0.000 0.479 15 L N -1.524 119.799 121.223 0.166 0.000 2.109 15 L HA -0.177 4.000 4.340 -0.271 0.000 0.207 15 L C 2.310 179.079 176.870 -0.167 0.000 1.086 15 L CA 0.829 55.641 54.840 -0.047 0.000 0.760 15 L CB -0.738 41.279 42.059 -0.070 0.000 0.910 15 L HN 0.061 nan 8.230 nan 0.000 0.437 16 F N -0.899 119.025 119.950 -0.044 0.000 2.234 16 F HA -0.247 4.117 4.527 -0.271 0.000 0.299 16 F C 2.516 178.272 175.800 -0.074 0.000 1.087 16 F CA 1.350 59.307 58.000 -0.072 0.000 1.340 16 F CB -0.649 38.325 39.000 -0.043 0.000 1.031 16 F HN 0.059 nan 8.300 nan 0.000 0.500 17 Y N 0.165 120.466 120.300 0.002 0.000 2.145 17 Y HA -0.199 4.179 4.550 -0.285 0.000 0.286 17 Y C 2.168 177.952 175.900 -0.194 0.000 1.145 17 Y CA 1.639 59.680 58.100 -0.098 0.000 1.148 17 Y CB -0.880 37.488 38.460 -0.154 0.000 0.981 17 Y HN -0.135 nan 8.280 nan 0.000 0.507 18 V N -0.161 119.373 119.914 -0.633 0.000 2.270 18 V HA -0.272 3.685 4.120 -0.271 0.000 0.245 18 V C 2.491 178.337 176.094 -0.414 0.000 1.043 18 V CA 2.074 63.964 62.300 -0.682 0.000 1.014 18 V CB -1.059 30.449 31.823 -0.525 0.000 0.645 18 V HN 0.451 nan 8.190 nan 0.000 0.447 19 S N 0.202 115.725 115.700 -0.294 0.000 2.353 19 S HA -0.220 4.088 4.470 -0.271 0.000 0.222 19 S C 2.253 176.748 174.600 -0.175 0.000 1.035 19 S CA 1.954 60.014 58.200 -0.234 0.000 1.025 19 S CB -0.401 62.659 63.200 -0.233 0.000 0.902 19 S HN 0.591 nan 8.310 nan 0.000 0.440 20 S N 1.133 116.762 115.700 -0.117 0.000 2.356 20 S HA -0.135 4.172 4.470 -0.271 0.000 0.223 20 S C 1.869 176.381 174.600 -0.146 0.000 1.032 20 S CA 1.410 59.562 58.200 -0.081 0.000 1.005 20 S CB -0.334 62.861 63.200 -0.008 0.000 0.867 20 S HN 0.503 nan 8.310 nan 0.000 0.449 21 K N 0.998 121.261 120.400 -0.229 0.000 2.059 21 K HA -0.205 3.952 4.320 -0.271 0.000 0.212 21 K C 1.933 178.438 176.600 -0.158 0.000 1.050 21 K CA 1.651 57.791 56.287 -0.245 0.000 0.927 21 K CB -0.042 32.178 32.500 -0.466 0.000 0.714 21 K HN 0.200 nan 8.250 nan 0.000 0.447 22 E N 0.246 120.363 120.200 -0.139 0.000 2.122 22 E HA -0.071 4.116 4.350 -0.271 0.000 0.190 22 E C 2.165 178.840 176.600 0.125 0.000 0.977 22 E CA 0.802 57.189 56.400 -0.020 0.000 0.820 22 E CB -0.060 29.624 29.700 -0.026 0.000 0.770 22 E HN 0.422 nan 8.360 nan 0.000 0.462 23 I N 1.098 121.723 120.570 0.092 0.000 2.142 23 I HA -0.272 3.735 4.170 -0.271 0.000 0.240 23 I C 2.454 178.681 176.117 0.183 0.000 1.078 23 I CA 1.046 62.489 61.300 0.239 0.000 1.343 23 I CB -0.284 37.801 38.000 0.142 0.000 1.046 23 I HN 0.018 nan 8.210 nan 0.000 0.405 24 I N 0.579 121.099 120.570 -0.083 0.000 2.264 24 I HA -0.341 3.666 4.170 -0.271 0.000 0.248 24 I C 2.626 178.695 176.117 -0.081 0.000 1.111 24 I CA 1.423 62.532 61.300 -0.319 0.000 1.382 24 I CB -0.372 37.345 38.000 -0.472 0.000 1.060 24 I HN 0.205 nan 8.210 nan 0.000 0.418 25 K N 1.146 121.528 120.400 -0.030 0.000 2.032 25 K HA -0.222 3.935 4.320 -0.271 0.000 0.209 25 K C 2.114 178.718 176.600 0.007 0.000 1.048 25 K CA 1.521 57.801 56.287 -0.012 0.000 0.927 25 K CB 0.030 32.519 32.500 -0.019 0.000 0.712 25 K HN 0.237 nan 8.250 nan 0.000 0.441 26 K N -0.638 119.784 120.400 0.037 0.000 2.148 26 K HA -0.153 4.004 4.320 -0.271 0.000 0.204 26 K C 2.124 178.760 176.600 0.059 0.000 1.050 26 K CA 1.363 57.637 56.287 -0.022 0.000 0.942 26 K CB -0.145 32.298 32.500 -0.095 0.000 0.724 26 K HN 0.222 nan 8.250 nan 0.000 0.446 27 Y N 1.254 121.594 120.300 0.067 0.000 2.163 27 Y HA -0.194 4.192 4.550 -0.273 0.000 0.288 27 Y C 2.700 178.651 175.900 0.086 0.000 1.136 27 Y CA 1.435 59.590 58.100 0.092 0.000 1.147 27 Y CB -0.476 38.019 38.460 0.058 0.000 0.987 27 Y HN 0.022 nan 8.280 nan 0.000 0.509 28 T N 0.140 114.815 114.554 0.202 0.000 2.759 28 T HA -0.244 3.944 4.350 -0.271 0.000 0.269 28 T C 1.826 176.566 174.700 0.066 0.000 1.042 28 T CA 1.476 63.655 62.100 0.131 0.000 1.140 28 T CB -0.486 68.426 68.868 0.073 0.000 0.864 28 T HN 0.475 nan 8.240 nan 0.000 0.455 29 N N -0.041 118.648 118.700 -0.018 0.000 2.084 29 N HA -0.157 4.420 4.740 -0.271 0.000 0.190 29 N C 1.620 177.024 175.510 -0.178 0.000 1.030 29 N CA 1.372 54.330 53.050 -0.152 0.000 0.849 29 N CB -0.205 38.097 38.487 -0.308 0.000 1.012 29 N HN 0.409 nan 8.380 nan 0.000 0.423 30 Y N 1.195 121.484 120.300 -0.018 0.000 2.242 30 Y HA 0.001 4.388 4.550 -0.272 0.000 0.291 30 Y C 2.344 178.304 175.900 0.099 0.000 1.137 30 Y CA 0.760 58.867 58.100 0.012 0.000 1.181 30 Y CB -0.275 38.174 38.460 -0.018 0.000 0.989 30 Y HN 0.065 nan 8.280 nan 0.000 0.527 31 L N -0.431 120.953 121.223 0.267 0.000 2.217 31 L HA -0.167 4.010 4.340 -0.271 0.000 0.211 31 L C 2.231 179.238 176.870 0.228 0.000 1.107 31 L CA 0.700 55.716 54.840 0.293 0.000 0.783 31 L CB -0.382 41.815 42.059 0.229 0.000 0.919 31 L HN 0.105 nan 8.230 nan 0.000 0.442 32 K N 0.455 120.927 120.400 0.119 0.000 2.059 32 K HA -0.287 3.870 4.320 -0.271 0.000 0.212 32 K C 1.804 178.418 176.600 0.024 0.000 1.050 32 K CA 1.549 57.874 56.287 0.063 0.000 0.927 32 K CB -0.479 32.027 32.500 0.010 0.000 0.714 32 K HN 0.389 nan 8.250 nan 0.000 0.447 33 E N -0.120 120.046 120.200 -0.057 0.000 2.273 33 E HA -0.197 3.991 4.350 -0.271 0.000 0.198 33 E C 0.739 177.164 176.600 -0.293 0.000 1.002 33 E CA 1.105 57.372 56.400 -0.221 0.000 0.828 33 E CB 0.049 29.522 29.700 -0.378 0.000 0.747 33 E HN 0.417 nan 8.360 nan 0.000 0.491 34 Y N -0.450 119.904 120.300 0.090 0.000 2.467 34 Y HA 0.148 4.535 4.550 -0.272 0.000 0.250 34 Y C 0.291 176.272 175.900 0.135 0.000 1.155 34 Y CA 0.174 58.343 58.100 0.115 0.000 1.249 34 Y CB 0.494 39.024 38.460 0.118 0.000 1.146 34 Y HN -0.046 nan 8.280 nan 0.000 0.524 35 D N 0.796 121.317 120.400 0.201 0.000 2.751 35 D HA -0.206 4.271 4.640 -0.271 0.000 0.233 35 D C -0.921 175.502 176.300 0.206 0.000 1.149 35 D CA 0.632 54.732 54.000 0.168 0.000 0.682 35 D CB -1.080 39.803 40.800 0.139 0.000 1.068 35 D HN 0.296 nan 8.370 nan 0.000 0.429 36 L N 0.129 121.492 121.223 0.233 0.000 2.346 36 L HA 0.524 4.702 4.340 -0.271 0.000 0.274 36 L C 1.190 178.174 176.870 0.190 0.000 1.007 36 L CA -0.609 54.363 54.840 0.220 0.000 0.818 36 L CB 1.841 44.043 42.059 0.237 0.000 1.284 36 L HN 0.138 nan 8.230 nan 0.000 0.424 37 T N -1.994 112.661 114.554 0.168 0.000 2.849 37 T HA 0.062 4.249 4.350 -0.271 0.000 0.284 37 T C 0.939 175.768 174.700 0.215 0.000 1.004 37 T CA -0.149 62.055 62.100 0.174 0.000 1.021 37 T CB 0.779 69.731 68.868 0.140 0.000 1.013 37 T HN 0.511 nan 8.240 nan 0.000 0.527 38 Y N 1.835 122.193 120.300 0.096 0.000 2.128 38 Y HA -0.121 4.268 4.550 -0.269 0.000 0.284 38 Y C 2.653 178.626 175.900 0.122 0.000 1.154 38 Y CA 2.442 60.594 58.100 0.087 0.000 1.149 38 Y CB -1.135 37.340 38.460 0.026 0.000 0.976 38 Y HN 0.793 nan 8.280 nan 0.000 0.505 39 T N -0.261 114.295 114.554 0.003 0.000 2.867 39 T HA -0.098 4.089 4.350 -0.271 0.000 0.268 39 T C 2.045 176.699 174.700 -0.078 0.000 1.057 39 T CA 1.237 63.274 62.100 -0.105 0.000 1.136 39 T CB -0.983 67.892 68.868 0.012 0.000 0.874 39 T HN 0.579 nan 8.240 nan 0.000 0.466 40 G N 0.394 109.203 108.800 0.016 0.000 2.418 40 G HA2 -0.250 3.547 3.960 -0.271 0.000 0.217 40 G HA3 -0.250 3.547 3.960 -0.271 0.000 0.217 40 G C 1.348 176.250 174.900 0.003 0.000 1.158 40 G CA 0.841 45.961 45.100 0.033 0.000 0.771 40 G HN 0.584 nan 8.290 nan 0.000 0.545 41 Y N 1.267 121.505 120.300 -0.103 0.000 2.128 41 Y HA -0.187 4.200 4.550 -0.272 0.000 0.284 41 Y C 2.520 178.297 175.900 -0.204 0.000 1.154 41 Y CA 1.429 59.446 58.100 -0.138 0.000 1.149 41 Y CB -0.133 38.273 38.460 -0.090 0.000 0.976 41 Y HN 0.111 nan 8.280 nan 0.000 0.505 42 I N -0.290 120.024 120.570 -0.426 0.000 2.163 42 I HA -0.268 3.740 4.170 -0.271 0.000 0.243 42 I C 2.467 178.379 176.117 -0.342 0.000 1.085 42 I CA 1.307 62.310 61.300 -0.495 0.000 1.347 42 I CB -1.484 36.269 38.000 -0.413 0.000 1.044 42 I HN 0.234 nan 8.210 nan 0.000 0.408 43 V N 0.951 120.731 119.914 -0.224 0.000 2.295 43 V HA -0.259 3.698 4.120 -0.271 0.000 0.246 43 V C 2.621 178.615 176.094 -0.167 0.000 1.049 43 V CA 1.469 63.679 62.300 -0.151 0.000 1.024 43 V CB -0.511 31.261 31.823 -0.086 0.000 0.648 43 V HN 0.325 nan 8.190 nan 0.000 0.447 44 L N -1.163 119.943 121.223 -0.195 0.000 2.046 44 L HA -0.190 3.987 4.340 -0.271 0.000 0.208 44 L C 2.568 179.294 176.870 -0.240 0.000 1.077 44 L CA 1.274 55.997 54.840 -0.195 0.000 0.747 44 L CB -0.477 41.448 42.059 -0.223 0.000 0.896 44 L HN 0.304 nan 8.230 nan 0.000 0.432 45 M N -0.749 118.632 119.600 -0.365 0.000 2.296 45 M HA -0.081 4.237 4.480 -0.271 0.000 0.265 45 M C 2.353 178.516 176.300 -0.228 0.000 1.064 45 M CA 1.430 56.519 55.300 -0.351 0.000 1.109 45 M CB -1.272 30.994 32.600 -0.557 0.000 1.396 45 M HN 0.243 nan 8.290 nan 0.000 0.430 46 A N -0.117 122.580 122.820 -0.204 0.000 2.021 46 A HA 0.123 4.280 4.320 -0.271 0.000 0.216 46 A C 1.224 178.747 177.584 -0.101 0.000 1.163 46 A CA 0.120 52.076 52.037 -0.135 0.000 0.676 46 A CB -0.337 18.591 19.000 -0.120 0.000 0.818 46 A HN 0.384 nan 8.150 nan 0.000 0.453 47 I N 1.917 122.426 120.570 -0.102 0.000 2.396 47 I HA 0.114 4.121 4.170 -0.271 0.000 0.289 47 I C -0.206 175.868 176.117 -0.071 0.000 1.056 47 I CA -0.455 60.799 61.300 -0.075 0.000 1.365 47 I CB 0.748 38.709 38.000 -0.065 0.000 1.407 47 I HN 0.219 nan 8.210 nan 0.000 0.509 48 E N 5.147 125.313 120.200 -0.056 0.000 2.349 48 E HA 0.145 4.333 4.350 -0.271 0.000 0.262 48 E C 0.328 176.904 176.600 -0.041 0.000 1.088 48 E CA -0.395 55.976 56.400 -0.049 0.000 0.899 48 E CB 0.613 30.289 29.700 -0.040 0.000 1.044 48 E HN 0.439 nan 8.360 nan 0.000 0.420 49 N N 1.191 119.869 118.700 -0.037 0.000 2.309 49 N HA -0.140 4.437 4.740 -0.271 0.000 0.182 49 N C 0.713 176.211 175.510 -0.021 0.000 1.018 49 N CA 1.018 54.051 53.050 -0.029 0.000 0.876 49 N CB -0.053 38.418 38.487 -0.027 0.000 0.972 49 N HN 0.474 nan 8.380 nan 0.000 0.434 50 D N -0.558 119.829 120.400 -0.021 0.000 2.325 50 D HA 0.026 4.503 4.640 -0.271 0.000 0.225 50 D C 0.035 176.325 176.300 -0.017 0.000 1.096 50 D CA -0.054 53.936 54.000 -0.017 0.000 0.844 50 D CB -0.297 40.493 40.800 -0.016 0.000 0.925 50 D HN 0.232 nan 8.370 nan 0.000 0.513 51 E N 0.414 120.601 120.200 -0.021 0.000 2.191 51 E HA 0.359 4.546 4.350 -0.271 0.000 0.274 51 E C -1.023 175.565 176.600 -0.020 0.000 0.948 51 E CA -0.936 55.451 56.400 -0.022 0.000 0.802 51 E CB 1.299 30.982 29.700 -0.028 0.000 1.137 51 E HN -0.038 nan 8.360 nan 0.000 0.397 52 K N 4.566 124.955 120.400 -0.019 0.000 2.463 52 K HA 0.417 4.574 4.320 -0.271 0.000 0.255 52 K C -1.924 174.663 176.600 -0.021 0.000 0.942 52 K CA -0.771 55.505 56.287 -0.018 0.000 0.814 52 K CB 0.999 33.491 32.500 -0.014 0.000 1.122 52 K HN 0.367 nan 8.250 nan 0.000 0.425 53 L N 3.833 125.042 121.223 -0.024 0.000 2.422 53 L HA 0.497 4.674 4.340 -0.271 0.000 0.264 53 L C -1.232 175.621 176.870 -0.027 0.000 0.984 53 L CA -0.383 54.440 54.840 -0.028 0.000 0.819 53 L CB 1.765 43.803 42.059 -0.035 0.000 1.330 53 L HN 0.836 nan 8.230 nan 0.000 0.410 54 N N 3.559 122.241 118.700 -0.029 0.000 2.483 54 N HA 0.247 4.824 4.740 -0.271 0.000 0.269 54 N C 0.738 176.228 175.510 -0.033 0.000 1.209 54 N CA -0.225 52.808 53.050 -0.028 0.000 0.969 54 N CB 0.624 39.096 38.487 -0.025 0.000 1.173 54 N HN 0.705 nan 8.380 nan 0.000 0.475 55 I N -0.531 120.021 120.570 -0.030 0.000 2.361 55 I HA -0.210 3.797 4.170 -0.271 0.000 0.251 55 I C 1.825 177.917 176.117 -0.042 0.000 1.133 55 I CA 0.939 62.219 61.300 -0.033 0.000 1.413 55 I CB -0.248 37.737 38.000 -0.025 0.000 1.073 55 I HN 0.497 nan 8.210 nan 0.000 0.424 56 K N 1.343 121.718 120.400 -0.042 0.000 2.002 56 K HA -0.141 4.016 4.320 -0.271 0.000 0.209 56 K C 2.032 178.592 176.600 -0.067 0.000 1.048 56 K CA 1.476 57.732 56.287 -0.051 0.000 0.930 56 K CB -0.463 32.011 32.500 -0.044 0.000 0.714 56 K HN 0.306 nan 8.250 nan 0.000 0.438 57 K N 0.702 121.065 120.400 -0.062 0.000 2.097 57 K HA -0.109 4.048 4.320 -0.271 0.000 0.206 57 K C 2.088 178.637 176.600 -0.084 0.000 1.049 57 K CA 0.696 56.939 56.287 -0.073 0.000 0.933 57 K CB -0.223 32.243 32.500 -0.057 0.000 0.717 57 K HN -0.042 nan 8.250 nan 0.000 0.442 58 L N 0.833 122.014 121.223 -0.070 0.000 2.017 58 L HA -0.071 4.106 4.340 -0.271 0.000 0.208 58 L C 2.091 178.908 176.870 -0.089 0.000 1.073 58 L CA 2.061 56.858 54.840 -0.072 0.000 0.745 58 L CB -1.081 40.945 42.059 -0.056 0.000 0.894 58 L HN 0.180 nan 8.230 nan 0.000 0.432 59 G N -1.009 107.738 108.800 -0.087 0.000 2.440 59 G HA2 -0.257 3.540 3.960 -0.271 0.000 0.218 59 G HA3 -0.257 3.540 3.960 -0.271 0.000 0.218 59 G C 1.443 176.237 174.900 -0.178 0.000 1.154 59 G CA 0.737 45.777 45.100 -0.101 0.000 0.767 59 G HN 0.448 nan 8.290 nan 0.000 0.552 60 E N 0.135 120.212 120.200 -0.205 0.000 2.077 60 E HA -0.119 4.068 4.350 -0.271 0.000 0.193 60 E C 2.454 178.773 176.600 -0.468 0.000 0.989 60 E CA 0.612 56.809 56.400 -0.338 0.000 0.800 60 E CB -0.271 29.283 29.700 -0.243 0.000 0.746 60 E HN 0.471 nan 8.360 nan 0.000 0.452 61 R N 1.054 121.399 120.500 -0.258 0.000 2.096 61 R HA -0.104 4.073 4.340 -0.271 0.000 0.235 61 R C 2.058 178.316 176.300 -0.070 0.000 1.127 61 R CA 1.644 57.643 56.100 -0.169 0.000 0.968 61 R CB 0.098 30.346 30.300 -0.088 0.000 0.861 61 R HN 0.173 nan 8.270 nan 0.000 0.440 62 V N -3.200 116.681 119.914 -0.054 0.000 3.376 62 V HA 0.261 4.218 4.120 -0.271 0.000 0.313 62 V C -0.012 176.208 176.094 0.209 0.000 1.393 62 V CA -0.245 62.111 62.300 0.094 0.000 1.125 62 V CB -0.761 31.057 31.823 -0.008 0.000 1.037 62 V HN 0.277 nan 8.190 nan 0.000 0.440 63 F N -0.753 119.131 119.950 -0.110 0.000 3.074 63 F HA -0.207 4.158 4.527 -0.269 0.000 0.287 63 F C 0.277 176.024 175.800 -0.090 0.000 0.932 63 F CA 0.574 58.501 58.000 -0.122 0.000 0.995 63 F CB -1.728 37.160 39.000 -0.187 0.000 0.966 63 F HN 0.234 nan 8.300 nan 0.000 0.721 64 L N 0.337 121.568 121.223 0.014 0.000 2.334 64 L HA 0.494 4.671 4.340 -0.271 0.000 0.273 64 L C 0.254 177.113 176.870 -0.020 0.000 1.013 64 L CA -1.218 53.626 54.840 0.006 0.000 0.816 64 L CB 1.336 43.394 42.059 -0.003 0.000 1.278 64 L HN 0.047 nan 8.230 nan 0.000 0.431 65 D N 0.179 120.575 120.400 -0.007 0.000 2.329 65 D HA 0.103 4.580 4.640 -0.271 0.000 0.246 65 D C 0.673 176.965 176.300 -0.014 0.000 1.111 65 D CA -0.512 53.480 54.000 -0.013 0.000 0.941 65 D CB 1.407 42.206 40.800 -0.002 0.000 1.169 65 D HN 0.331 nan 8.370 nan 0.000 0.441 66 S N 0.558 116.248 115.700 -0.017 0.000 2.383 66 S HA -0.064 4.243 4.470 -0.271 0.000 0.229 66 S C 1.992 176.588 174.600 -0.007 0.000 1.030 66 S CA 1.264 59.456 58.200 -0.015 0.000 1.002 66 S CB -0.712 62.478 63.200 -0.016 0.000 0.829 66 S HN 0.779 nan 8.310 nan 0.000 0.467 67 G N 0.965 109.764 108.800 -0.003 0.000 2.475 67 G HA2 -0.216 3.581 3.960 -0.271 0.000 0.220 67 G HA3 -0.216 3.581 3.960 -0.271 0.000 0.220 67 G C 1.397 176.300 174.900 0.006 0.000 1.125 67 G CA 1.624 46.725 45.100 0.002 0.000 0.755 67 G HN 0.519 nan 8.290 nan 0.000 0.565 68 T N 0.493 115.050 114.554 0.006 0.000 2.901 68 T HA 0.033 4.220 4.350 -0.271 0.000 0.252 68 T C 2.157 176.860 174.700 0.006 0.000 1.035 68 T CA 0.660 62.767 62.100 0.010 0.000 1.142 68 T CB -0.160 68.717 68.868 0.014 0.000 0.869 68 T HN 0.095 nan 8.240 nan 0.000 0.442 69 L N 1.285 122.507 121.223 -0.002 0.000 2.201 69 L HA 0.017 4.194 4.340 -0.271 0.000 0.212 69 L C 2.414 179.281 176.870 -0.004 0.000 1.105 69 L CA 1.592 56.428 54.840 -0.007 0.000 0.775 69 L CB -1.006 41.042 42.059 -0.018 0.000 0.913 69 L HN 0.190 nan 8.230 nan 0.000 0.440 70 T N 0.822 115.375 114.554 -0.003 0.000 2.701 70 T HA -0.028 4.159 4.350 -0.271 0.000 0.263 70 T C -0.688 174.014 174.700 0.003 0.000 1.040 70 T CA 1.708 63.807 62.100 -0.002 0.000 1.147 70 T CB -0.868 67.999 68.868 -0.003 0.000 0.865 70 T HN 0.348 nan 8.240 nan 0.000 0.426 71 P HA 0.060 nan 4.420 nan 0.000 0.225 71 P C 1.642 178.951 177.300 0.015 0.000 1.156 71 P CA 0.555 63.661 63.100 0.010 0.000 0.787 71 P CB -0.087 31.621 31.700 0.013 0.000 0.802 72 L N -0.030 121.203 121.223 0.016 0.000 2.027 72 L HA -0.091 4.086 4.340 -0.271 0.000 0.206 72 L C 2.467 179.350 176.870 0.022 0.000 1.074 72 L CA 1.668 56.521 54.840 0.022 0.000 0.745 72 L CB -1.522 40.548 42.059 0.018 0.000 0.898 72 L HN -0.197 nan 8.230 nan 0.000 0.433 73 L N -0.632 120.599 121.223 0.013 0.000 2.079 73 L HA -0.244 3.933 4.340 -0.271 0.000 0.210 73 L C 2.573 179.451 176.870 0.013 0.000 1.081 73 L CA 1.460 56.308 54.840 0.013 0.000 0.752 73 L CB -0.680 41.381 42.059 0.003 0.000 0.896 73 L HN 0.258 nan 8.230 nan 0.000 0.433 74 K N 0.244 120.649 120.400 0.009 0.000 2.103 74 K HA -0.202 3.955 4.320 -0.271 0.000 0.207 74 K C 2.149 178.752 176.600 0.004 0.000 1.048 74 K CA 1.379 57.668 56.287 0.005 0.000 0.930 74 K CB -0.113 32.389 32.500 0.003 0.000 0.716 74 K HN 0.280 nan 8.250 nan 0.000 0.444 75 K N 0.837 121.245 120.400 0.013 0.000 2.057 75 K HA -0.036 4.121 4.320 -0.271 0.000 0.206 75 K C 2.056 178.664 176.600 0.013 0.000 1.050 75 K CA 0.905 57.201 56.287 0.015 0.000 0.935 75 K CB -0.035 32.484 32.500 0.032 0.000 0.715 75 K HN 0.057 nan 8.250 nan 0.000 0.439 76 L N 0.745 121.992 121.223 0.041 0.000 2.201 76 L HA -0.159 4.018 4.340 -0.271 0.000 0.212 76 L C 2.483 179.363 176.870 0.017 0.000 1.105 76 L CA 1.031 55.917 54.840 0.077 0.000 0.775 76 L CB -0.248 41.880 42.059 0.116 0.000 0.913 76 L HN 0.303 nan 8.230 nan 0.000 0.440 77 E N 0.552 120.752 120.200 0.000 0.000 2.028 77 E HA -0.199 3.989 4.350 -0.271 0.000 0.190 77 E C 2.123 178.691 176.600 -0.054 0.000 0.984 77 E CA 0.826 57.216 56.400 -0.017 0.000 0.800 77 E CB 0.178 29.873 29.700 -0.007 0.000 0.758 77 E HN 0.286 nan 8.360 nan 0.000 0.448 78 K N 0.516 120.885 120.400 -0.051 0.000 2.127 78 K HA -0.188 3.969 4.320 -0.271 0.000 0.208 78 K C 1.917 178.440 176.600 -0.128 0.000 1.047 78 K CA 1.499 57.746 56.287 -0.067 0.000 0.927 78 K CB -0.106 32.368 32.500 -0.043 0.000 0.716 78 K HN 0.120 nan 8.250 nan 0.000 0.450 79 K N 0.694 120.971 120.400 -0.204 0.000 2.525 79 K HA -0.054 4.103 4.320 -0.271 0.000 0.192 79 K C -0.245 175.996 176.600 -0.598 0.000 1.029 79 K CA 0.246 56.262 56.287 -0.452 0.000 1.029 79 K CB 0.119 32.236 32.500 -0.639 0.000 0.814 79 K HN 0.084 nan 8.250 nan 0.000 0.503 80 D N -0.779 119.447 120.400 -0.291 0.000 2.837 80 D HA -0.202 4.275 4.640 -0.271 0.000 0.230 80 D C -0.101 176.148 176.300 -0.084 0.000 1.152 80 D CA 0.961 54.862 54.000 -0.165 0.000 0.736 80 D CB -0.990 39.733 40.800 -0.128 0.000 1.084 80 D HN 0.318 nan 8.370 nan 0.000 0.429 81 Y N -1.226 119.077 120.300 0.005 0.000 2.522 81 Y HA 0.174 4.561 4.550 -0.272 0.000 0.277 81 Y C 1.490 177.383 175.900 -0.012 0.000 1.104 81 Y CA 0.461 58.559 58.100 -0.003 0.000 1.260 81 Y CB 0.331 38.789 38.460 -0.003 0.000 1.151 81 Y HN 0.103 nan 8.280 nan 0.000 0.539 82 V N -1.151 118.848 119.914 0.141 0.000 2.960 82 V HA 0.895 4.852 4.120 -0.271 0.000 0.315 82 V C -0.505 175.610 176.094 0.035 0.000 1.087 82 V CA -1.371 60.970 62.300 0.069 0.000 0.982 82 V CB 1.814 33.666 31.823 0.049 0.000 1.039 82 V HN -0.108 nan 8.190 nan 0.000 0.437 83 V N 0.668 120.595 119.914 0.021 0.000 2.735 83 V HA 0.736 4.693 4.120 -0.271 0.000 0.310 83 V C -0.444 175.652 176.094 0.004 0.000 1.061 83 V CA -0.975 61.331 62.300 0.009 0.000 0.913 83 V CB 1.791 33.618 31.823 0.008 0.000 1.005 83 V HN 1.035 nan 8.190 nan 0.000 0.428 84 R N 2.143 122.644 120.500 0.000 0.000 2.338 84 R HA 0.712 4.890 4.340 -0.271 0.000 0.317 84 R C -0.452 175.846 176.300 -0.004 0.000 0.968 84 R CA -0.234 55.864 56.100 -0.003 0.000 0.849 84 R CB 1.990 32.288 30.300 -0.004 0.000 1.128 84 R HN 1.007 nan 8.270 nan 0.000 0.448 85 T N -0.671 113.880 114.554 -0.005 0.000 2.815 85 T HA 0.535 4.722 4.350 -0.271 0.000 0.289 85 T C 0.502 175.199 174.700 -0.006 0.000 1.000 85 T CA -0.889 61.208 62.100 -0.005 0.000 0.958 85 T CB 1.485 70.350 68.868 -0.005 0.000 0.944 85 T HN 0.664 nan 8.240 nan 0.000 0.442 95 Q N 2.664 122.457 119.800 -0.011 0.000 2.345 95 Q HA 0.691 4.868 4.340 -0.271 0.000 0.268 95 Q C -1.002 174.991 176.000 -0.012 0.000 1.054 95 Q CA -0.635 55.161 55.803 -0.013 0.000 0.835 95 Q CB 3.255 31.986 28.738 -0.012 0.000 1.339 95 Q HN 0.482 nan 8.270 nan 0.000 0.447 96 I N 0.958 121.519 120.570 -0.014 0.000 2.441 96 I HA 0.504 4.511 4.170 -0.271 0.000 0.295 96 I C 0.135 176.244 176.117 -0.013 0.000 0.994 96 I CA -0.289 61.003 61.300 -0.012 0.000 1.144 96 I CB 1.821 39.812 38.000 -0.016 0.000 1.314 96 I HN 0.698 nan 8.210 nan 0.000 0.445 97 S N 5.314 121.010 115.700 -0.007 0.000 2.656 97 S HA 0.671 4.978 4.470 -0.271 0.000 0.273 97 S C -1.055 173.546 174.600 0.001 0.000 1.168 97 S CA -1.058 57.138 58.200 -0.008 0.000 0.817 97 S CB 1.184 64.380 63.200 -0.007 0.000 1.146 97 S HN 0.420 nan 8.310 nan 0.000 0.475 98 L N 2.251 123.473 121.223 -0.001 0.000 2.334 98 L HA 0.504 4.681 4.340 -0.271 0.000 0.277 98 L C 1.057 177.941 176.870 0.022 0.000 1.075 98 L CA -0.545 54.301 54.840 0.010 0.000 0.804 98 L CB 1.674 43.726 42.059 -0.011 0.000 1.174 98 L HN 1.036 nan 8.230 nan 0.000 0.438 99 T N -1.898 112.685 114.554 0.048 0.000 2.770 99 T HA 0.135 4.322 4.350 -0.271 0.000 0.281 99 T C 0.992 175.718 174.700 0.045 0.000 0.981 99 T CA -0.788 61.340 62.100 0.047 0.000 0.955 99 T CB 0.985 69.893 68.868 0.066 0.000 1.060 99 T HN 0.491 nan 8.240 nan 0.000 0.531 100 E N 0.017 120.240 120.200 0.039 0.000 2.110 100 E HA -0.189 3.998 4.350 -0.271 0.000 0.193 100 E C 2.135 178.766 176.600 0.052 0.000 0.988 100 E CA 1.376 57.796 56.400 0.034 0.000 0.804 100 E CB -0.500 29.216 29.700 0.027 0.000 0.745 100 E HN 0.870 nan 8.360 nan 0.000 0.458 101 Q N 0.478 120.329 119.800 0.085 0.000 2.050 101 Q HA -0.119 4.058 4.340 -0.271 0.000 0.202 101 Q C 2.191 178.284 176.000 0.154 0.000 0.980 101 Q CA 2.007 57.893 55.803 0.139 0.000 0.840 101 Q CB -0.495 28.350 28.738 0.179 0.000 0.898 101 Q HN 0.282 nan 8.270 nan 0.000 0.424 102 G N 0.861 109.766 108.800 0.174 0.000 2.476 102 G HA2 -0.297 3.500 3.960 -0.271 0.000 0.218 102 G HA3 -0.297 3.500 3.960 -0.271 0.000 0.218 102 G C 1.283 176.147 174.900 -0.059 0.000 1.164 102 G CA 1.107 46.230 45.100 0.038 0.000 0.768 102 G HN 0.354 nan 8.290 nan 0.000 0.560 103 K N 0.613 121.002 120.400 -0.019 0.000 2.097 103 K HA 0.053 4.210 4.320 -0.271 0.000 0.206 103 K C 2.910 179.485 176.600 -0.042 0.000 1.049 103 K CA 0.993 57.258 56.287 -0.035 0.000 0.933 103 K CB -0.194 32.296 32.500 -0.016 0.000 0.717 103 K HN 0.293 nan 8.250 nan 0.000 0.442 104 A N 1.278 124.086 122.820 -0.020 0.000 1.897 104 A HA -0.112 4.045 4.320 -0.271 0.000 0.215 104 A C 2.071 179.627 177.584 -0.047 0.000 1.181 104 A CA 0.972 53.001 52.037 -0.014 0.000 0.620 104 A CB -0.332 18.680 19.000 0.020 0.000 0.821 104 A HN 0.212 nan 8.150 nan 0.000 0.443 105 I N -0.268 120.245 120.570 -0.094 0.000 2.614 105 I HA -0.113 3.894 4.170 -0.271 0.000 0.258 105 I C 1.876 177.852 176.117 -0.235 0.000 1.189 105 I CA 1.253 62.440 61.300 -0.189 0.000 1.462 105 I CB -0.189 37.587 38.000 -0.373 0.000 1.092 105 I HN 0.205 nan 8.210 nan 0.000 0.442 106 K N -0.638 119.649 120.400 -0.187 0.000 2.362 106 K HA -0.090 4.067 4.320 -0.271 0.000 0.200 106 K C 2.280 178.815 176.600 -0.108 0.000 1.046 106 K CA 0.899 57.090 56.287 -0.160 0.000 0.952 106 K CB -0.110 32.307 32.500 -0.139 0.000 0.753 106 K HN 0.283 nan 8.250 nan 0.000 0.466 107 S N 1.305 116.955 115.700 -0.084 0.000 2.344 107 S HA -0.063 4.244 4.470 -0.271 0.000 0.217 107 S C -0.871 173.700 174.600 -0.048 0.000 1.033 107 S CA 1.152 59.322 58.200 -0.049 0.000 1.017 107 S CB -0.657 62.527 63.200 -0.027 0.000 0.941 107 S HN 0.130 nan 8.310 nan 0.000 0.430 108 P HA -0.034 nan 4.420 nan 0.000 0.218 108 P C 1.533 178.775 177.300 -0.096 0.000 1.149 108 P CA 0.945 64.020 63.100 -0.043 0.000 0.817 108 P CB -0.230 31.470 31.700 -0.000 0.000 0.785 109 L N -0.310 120.808 121.223 -0.176 0.000 2.083 109 L HA -0.141 4.036 4.340 -0.271 0.000 0.209 109 L C 2.781 179.704 176.870 0.089 0.000 1.083 109 L CA 1.494 56.288 54.840 -0.078 0.000 0.752 109 L CB -1.211 40.800 42.059 -0.080 0.000 0.899 109 L HN -0.054 nan 8.230 nan 0.000 0.433 110 A N 0.068 122.902 122.820 0.024 0.000 1.978 110 A HA -0.235 3.922 4.320 -0.271 0.000 0.220 110 A C 2.112 179.719 177.584 0.038 0.000 1.170 110 A CA 1.710 53.771 52.037 0.040 0.000 0.636 110 A CB -0.446 18.551 19.000 -0.006 0.000 0.810 110 A HN 0.501 nan 8.150 nan 0.000 0.448 111 E N -0.365 119.837 120.200 0.002 0.000 2.265 111 E HA -0.128 4.059 4.350 -0.271 0.000 0.196 111 E C 1.680 178.225 176.600 -0.091 0.000 0.996 111 E CA 0.909 57.291 56.400 -0.030 0.000 0.832 111 E CB -0.287 29.395 29.700 -0.030 0.000 0.756 111 E HN 0.745 nan 8.360 nan 0.000 0.491 112 I N 1.178 121.698 120.570 -0.084 0.000 2.202 112 I HA -0.268 3.739 4.170 -0.271 0.000 0.242 112 I C 2.649 178.607 176.117 -0.266 0.000 1.091 112 I CA 1.198 62.338 61.300 -0.266 0.000 1.368 112 I CB -0.401 37.479 38.000 -0.201 0.000 1.058 112 I HN 0.137 nan 8.210 nan 0.000 0.410 113 S N 0.726 116.440 115.700 0.024 0.000 2.370 113 S HA -0.164 4.143 4.470 -0.271 0.000 0.226 113 S C 2.005 176.630 174.600 0.043 0.000 1.033 113 S CA 1.433 59.700 58.200 0.111 0.000 1.011 113 S CB -1.155 62.202 63.200 0.261 0.000 0.852 113 S HN 0.251 nan 8.310 nan 0.000 0.457 114 V N 2.493 122.424 119.914 0.028 0.000 2.295 114 V HA -0.182 3.775 4.120 -0.271 0.000 0.246 114 V C 2.739 178.850 176.094 0.029 0.000 1.049 114 V CA 2.136 64.484 62.300 0.079 0.000 1.024 114 V CB -0.794 31.055 31.823 0.045 0.000 0.648 114 V HN 0.497 nan 8.190 nan 0.000 0.447 115 K N -0.218 120.095 120.400 -0.145 0.000 2.063 115 K HA -0.150 4.007 4.320 -0.271 0.000 0.208 115 K C 2.080 178.541 176.600 -0.231 0.000 1.048 115 K CA 1.537 57.669 56.287 -0.259 0.000 0.928 115 K CB -0.437 31.703 32.500 -0.600 0.000 0.713 115 K HN 0.342 nan 8.250 nan 0.000 0.442 116 V N 1.019 120.763 119.914 -0.283 0.000 2.343 116 V HA -0.234 3.723 4.120 -0.271 0.000 0.247 116 V C 1.985 178.089 176.094 0.017 0.000 1.051 116 V CA 1.648 63.822 62.300 -0.210 0.000 1.036 116 V CB -0.506 31.085 31.823 -0.386 0.000 0.654 116 V HN 0.239 nan 8.190 nan 0.000 0.451 117 F N 2.138 122.081 119.950 -0.011 0.000 2.113 117 F HA -0.123 4.240 4.527 -0.273 0.000 0.297 117 F C 2.180 178.018 175.800 0.063 0.000 1.103 117 F CA 1.675 59.736 58.000 0.101 0.000 1.248 117 F CB -0.600 38.440 39.000 0.067 0.000 0.999 117 F HN 0.184 nan 8.300 nan 0.000 0.475 118 N N 0.670 119.277 118.700 -0.155 0.000 2.443 118 N HA -0.173 4.404 4.740 -0.271 0.000 0.184 118 N C 1.698 177.090 175.510 -0.196 0.000 1.037 118 N CA 1.228 54.131 53.050 -0.244 0.000 0.896 118 N CB -0.348 38.073 38.487 -0.109 0.000 0.959 118 N HN 0.604 nan 8.380 nan 0.000 0.442 119 E N -0.982 119.104 120.200 -0.190 0.000 2.216 119 E HA 0.097 4.284 4.350 -0.271 0.000 0.192 119 E C -0.252 176.191 176.600 -0.260 0.000 0.973 119 E CA -0.075 56.183 56.400 -0.236 0.000 0.851 119 E CB 0.242 29.750 29.700 -0.321 0.000 0.804 119 E HN 0.114 nan 8.360 nan 0.000 0.477 120 F N 1.753 121.644 119.950 -0.099 0.000 2.389 120 F HA 0.186 4.551 4.527 -0.269 0.000 0.337 120 F C 0.527 176.251 175.800 -0.127 0.000 1.112 120 F CA -1.047 56.903 58.000 -0.085 0.000 1.192 120 F CB 0.641 39.618 39.000 -0.037 0.000 1.185 120 F HN -0.127 nan 8.300 nan 0.000 0.552 121 N N 4.519 123.316 118.700 0.162 0.000 2.466 121 N HA 0.254 4.832 4.740 -0.271 0.000 0.263 121 N C -0.823 174.704 175.510 0.028 0.000 1.178 121 N CA 0.325 53.402 53.050 0.046 0.000 0.983 121 N CB 0.554 39.066 38.487 0.042 0.000 1.331 121 N HN 0.511 nan 8.380 nan 0.000 0.500 122 I N 0.450 121.009 120.570 -0.017 0.000 2.731 122 I HA 0.128 4.135 4.170 -0.271 0.000 0.289 122 I C -0.408 175.697 176.117 -0.019 0.000 1.399 122 I CA -0.448 60.856 61.300 0.007 0.000 1.048 122 I CB 1.478 39.519 38.000 0.069 0.000 1.345 122 I HN 0.324 nan 8.210 nan 0.000 0.425 123 S N 4.513 120.229 115.700 0.027 0.000 2.669 123 S HA 0.363 4.670 4.470 -0.271 0.000 0.270 123 S C 0.786 175.469 174.600 0.138 0.000 1.225 123 S CA -0.386 57.837 58.200 0.039 0.000 0.991 123 S CB 1.639 64.858 63.200 0.030 0.000 0.987 123 S HN 0.765 nan 8.310 nan 0.000 0.552 124 E N 0.367 120.656 120.200 0.148 0.000 2.118 124 E HA -0.140 4.047 4.350 -0.271 0.000 0.195 124 E C 2.122 178.797 176.600 0.124 0.000 0.992 124 E CA 0.822 57.343 56.400 0.202 0.000 0.804 124 E CB -0.068 29.726 29.700 0.157 0.000 0.741 124 E HN 0.424 nan 8.360 nan 0.000 0.458 125 R N 0.927 121.476 120.500 0.081 0.000 2.092 125 R HA -0.078 4.099 4.340 -0.271 0.000 0.231 125 R C 1.989 178.319 176.300 0.051 0.000 1.119 125 R CA 0.993 57.126 56.100 0.054 0.000 0.970 125 R CB -0.299 30.023 30.300 0.037 0.000 0.864 125 R HN 0.338 nan 8.270 nan 0.000 0.440 126 E N 0.277 120.513 120.200 0.060 0.000 2.072 126 E HA -0.099 4.088 4.350 -0.271 0.000 0.191 126 E C 1.994 178.629 176.600 0.057 0.000 0.985 126 E CA 1.111 57.539 56.400 0.047 0.000 0.801 126 E CB -0.093 29.631 29.700 0.040 0.000 0.750 126 E HN 0.283 nan 8.360 nan 0.000 0.452 127 A N 0.934 123.820 122.820 0.110 0.000 1.883 127 A HA -0.227 3.930 4.320 -0.271 0.000 0.217 127 A C 2.350 179.951 177.584 0.029 0.000 1.186 127 A CA 1.827 53.921 52.037 0.095 0.000 0.624 127 A CB -0.614 18.481 19.000 0.159 0.000 0.822 127 A HN 0.125 nan 8.150 nan 0.000 0.444 128 S N -0.080 115.640 115.700 0.033 0.000 2.370 128 S HA -0.157 4.150 4.470 -0.271 0.000 0.226 128 S C 1.647 176.257 174.600 0.016 0.000 1.033 128 S CA 1.494 59.704 58.200 0.017 0.000 1.011 128 S CB -0.439 62.775 63.200 0.023 0.000 0.852 128 S HN 0.620 nan 8.310 nan 0.000 0.457 129 D N 1.254 121.665 120.400 0.018 0.000 2.097 129 D HA -0.004 4.473 4.640 -0.271 0.000 0.197 129 D C 1.850 178.154 176.300 0.007 0.000 0.984 129 D CA 0.787 54.795 54.000 0.012 0.000 0.826 129 D CB -0.384 40.422 40.800 0.009 0.000 0.973 129 D HN 0.346 nan 8.370 nan 0.000 0.460 130 I N 0.559 121.129 120.570 -0.001 0.000 2.163 130 I HA -0.243 3.764 4.170 -0.271 0.000 0.243 130 I C 2.368 178.488 176.117 0.005 0.000 1.085 130 I CA 0.690 61.982 61.300 -0.013 0.000 1.347 130 I CB -0.121 37.863 38.000 -0.026 0.000 1.044 130 I HN -0.039 nan 8.210 nan 0.000 0.408 131 I N 0.858 121.432 120.570 0.007 0.000 2.099 131 I HA -0.374 3.633 4.170 -0.271 0.000 0.239 131 I C 2.175 178.311 176.117 0.032 0.000 1.066 131 I CA 2.064 63.372 61.300 0.013 0.000 1.324 131 I CB -0.584 37.414 38.000 -0.004 0.000 1.037 131 I HN 0.293 nan 8.210 nan 0.000 0.401 132 N N 0.699 119.416 118.700 0.028 0.000 2.037 132 N HA -0.252 4.325 4.740 -0.271 0.000 0.196 132 N C 1.516 177.058 175.510 0.054 0.000 1.034 132 N CA 1.793 54.865 53.050 0.037 0.000 0.861 132 N CB -0.266 38.238 38.487 0.028 0.000 1.039 132 N HN 0.365 nan 8.380 nan 0.000 0.427 133 N N 0.793 119.523 118.700 0.050 0.000 2.188 133 N HA -0.047 4.530 4.740 -0.271 0.000 0.184 133 N C 1.706 177.290 175.510 0.123 0.000 1.018 133 N CA 0.704 53.796 53.050 0.070 0.000 0.858 133 N CB -0.268 38.241 38.487 0.037 0.000 0.989 133 N HN 0.303 nan 8.380 nan 0.000 0.426 134 L N 0.530 121.819 121.223 0.109 0.000 2.179 134 L HA 0.033 4.210 4.340 -0.271 0.000 0.208 134 L C 2.555 179.564 176.870 0.231 0.000 1.096 134 L CA 0.424 55.373 54.840 0.182 0.000 0.779 134 L CB -0.273 41.857 42.059 0.119 0.000 0.922 134 L HN 0.125 nan 8.230 nan 0.000 0.443 135 R N 1.171 121.760 120.500 0.147 0.000 2.115 135 R HA -0.282 3.896 4.340 -0.271 0.000 0.239 135 R C 2.109 178.497 176.300 0.147 0.000 1.133 135 R CA 2.588 58.767 56.100 0.131 0.000 0.935 135 R CB -0.356 29.994 30.300 0.084 0.000 0.853 135 R HN 0.283 nan 8.270 nan 0.000 0.433 136 N N -0.333 118.443 118.700 0.126 0.000 2.043 136 N HA -0.247 4.330 4.740 -0.271 0.000 0.193 136 N C 1.647 177.226 175.510 0.114 0.000 1.037 136 N CA 1.868 54.977 53.050 0.098 0.000 0.851 136 N CB -0.466 38.072 38.487 0.084 0.000 1.027 136 N HN 0.312 nan 8.380 nan 0.000 0.422 137 F N 0.416 120.386 119.950 0.033 0.000 2.225 137 F HA -0.220 4.146 4.527 -0.269 0.000 0.302 137 F C 1.827 177.631 175.800 0.007 0.000 1.068 137 F CA 1.698 59.717 58.000 0.032 0.000 1.327 137 F CB -0.120 38.946 39.000 0.110 0.000 1.043 137 F HN 0.119 nan 8.300 nan 0.000 0.506 138 V N -3.896 116.132 119.914 0.190 0.000 2.627 138 V HA 0.015 3.972 4.120 -0.271 0.000 0.239 138 V C 2.310 178.361 176.094 -0.071 0.000 1.077 138 V CA 1.049 63.528 62.300 0.298 0.000 1.103 138 V CB -0.827 31.411 31.823 0.692 0.000 0.802 138 V HN 0.269 nan 8.190 nan 0.000 0.482 139 S N 2.391 118.132 115.700 0.069 0.000 2.422 139 S HA -0.367 3.940 4.470 -0.271 0.000 0.248 139 S C 1.906 176.456 174.600 -0.084 0.000 1.069 139 S CA 3.072 61.286 58.200 0.023 0.000 1.214 139 S CB -0.712 62.512 63.200 0.040 0.000 1.122 139 S HN 0.900 nan 8.310 nan 0.000 0.432 140 K N 0.263 120.586 120.400 -0.129 0.000 2.611 140 K HA 0.148 4.305 4.320 -0.271 0.000 0.193 140 K C 0.822 177.249 176.600 -0.289 0.000 1.026 140 K CA 1.143 57.336 56.287 -0.158 0.000 1.063 140 K CB -0.295 32.133 32.500 -0.120 0.000 0.839 140 K HN 0.400 nan 8.250 nan 0.000 0.505 141 N N -0.920 117.487 118.700 -0.490 0.000 2.266 141 N HA 0.213 4.790 4.740 -0.271 0.000 0.217 141 N C -0.886 174.034 175.510 -0.984 0.000 1.211 141 N CA -0.186 52.322 53.050 -0.904 0.000 0.881 141 N CB 0.615 38.201 38.487 -1.502 0.000 1.153 141 N HN 0.002 nan 8.380 nan 0.000 0.489 142 F N 0.000 119.957 119.950 0.011 0.000 2.286 142 F HA 0.000 4.363 4.527 -0.274 0.000 0.279 142 F CA 0.000 58.053 58.000 0.089 0.000 1.383 142 F CB 0.000 39.157 39.000 0.262 0.000 1.145 142 F HN 0.000 nan 8.300 nan 0.000 0.574