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 1y63_1_A DATA FIRST_RESID 6 DATA SEQUENCE EQPKGINILI TGTPGTGKTS MAEMIAAELD GFQHLEVGKL VKENHFYTEX DATA SEQUENCE XXXXXTHIIE EKDEDRLLDF MEPIMVSRGN HVVDYHSSEL FPERWFHMVV DATA SEQUENCE VLHTSTEVLF ERLTKRQYSE AKRAENMEAE IQCICEEEAR DAYEDDIVLV DATA SEQUENCE RENDTLEQMA ATVEEIRERV EVLK 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.633 176.600 0.055 0.000 1.382 6 E CA 0.000 56.423 56.400 0.038 0.000 0.976 6 E CB 0.000 29.714 29.700 0.024 0.000 0.812 7 Q N 3.210 123.039 119.800 0.049 0.000 2.293 7 Q HA 0.355 4.692 4.340 -0.005 0.000 0.251 7 Q C -2.242 173.795 176.000 0.063 0.000 0.930 7 Q CA -1.885 53.959 55.803 0.068 0.000 0.893 7 Q CB 0.573 29.352 28.738 0.069 0.000 1.215 7 Q HN 0.384 nan 8.270 nan 0.000 0.425 8 P HA 0.012 nan 4.420 nan 0.000 0.266 8 P C 0.110 177.452 177.300 0.070 0.000 1.195 8 P CA 0.202 63.345 63.100 0.071 0.000 0.768 8 P CB 0.606 32.393 31.700 0.145 0.000 0.838 9 K N 0.879 121.298 120.400 0.032 0.000 2.361 9 K HA 0.167 4.484 4.320 -0.005 0.000 0.196 9 K C 1.225 177.813 176.600 -0.019 0.000 1.039 9 K CA 0.350 56.640 56.287 0.005 0.000 1.001 9 K CB 0.249 32.743 32.500 -0.010 0.000 0.795 9 K HN 0.590 nan 8.250 nan 0.000 0.495 10 G N 0.416 109.215 108.800 -0.001 0.000 3.175 10 G HA2 0.459 4.416 3.960 -0.005 0.000 0.255 10 G HA3 0.459 4.416 3.960 -0.005 0.000 0.255 10 G C -0.981 173.885 174.900 -0.057 0.000 1.352 10 G CA -0.692 44.361 45.100 -0.079 0.000 1.037 10 G HN -0.108 nan 8.290 nan 0.000 0.556 11 I N 1.779 122.269 120.570 -0.134 0.000 2.331 11 I HA 0.334 4.501 4.170 -0.005 0.000 0.292 11 I C -0.880 175.366 176.117 0.215 0.000 0.998 11 I CA -0.834 60.452 61.300 -0.024 0.000 1.267 11 I CB 0.948 38.927 38.000 -0.035 0.000 1.386 11 I HN 0.222 nan 8.210 nan 0.000 0.476 12 N N 7.402 126.447 118.700 0.574 0.000 2.342 12 N HA 0.590 5.327 4.740 -0.005 0.000 0.293 12 N C -0.668 175.187 175.510 0.576 0.000 1.026 12 N CA -0.377 52.957 53.050 0.474 0.000 0.857 12 N CB 2.669 41.287 38.487 0.218 0.000 1.256 12 N HN 0.423 nan 8.380 nan 0.000 0.484 13 I N 1.489 122.374 120.570 0.525 0.000 2.509 13 I HA 0.359 4.526 4.170 -0.005 0.000 0.293 13 I C -0.716 175.468 176.117 0.112 0.000 1.020 13 I CA -1.057 60.421 61.300 0.297 0.000 1.088 13 I CB 2.148 40.253 38.000 0.176 0.000 1.267 13 I HN 0.162 nan 8.210 nan 0.000 0.430 14 L N 7.429 128.456 121.223 -0.326 0.000 2.296 14 L HA 0.564 4.901 4.340 -0.005 0.000 0.286 14 L C -0.912 175.801 176.870 -0.261 0.000 1.023 14 L CA -0.268 54.250 54.840 -0.537 0.000 0.812 14 L CB 1.114 42.440 42.059 -1.222 0.000 1.223 14 L HN 0.298 nan 8.230 nan 0.000 0.421 15 I N 4.629 125.129 120.570 -0.117 0.000 2.330 15 I HA 0.452 4.619 4.170 -0.005 0.000 0.289 15 I C 0.320 176.421 176.117 -0.027 0.000 1.001 15 I CA -0.149 61.110 61.300 -0.069 0.000 1.193 15 I CB 0.765 38.748 38.000 -0.029 0.000 1.345 15 I HN 0.639 nan 8.210 nan 0.000 0.461 16 T N 3.546 118.067 114.554 -0.055 0.000 2.831 16 T HA 0.928 5.275 4.350 -0.005 0.000 0.287 16 T C -0.465 174.199 174.700 -0.060 0.000 1.070 16 T CA -0.160 61.926 62.100 -0.024 0.000 1.010 16 T CB 2.122 70.978 68.868 -0.020 0.000 1.264 16 T HN 1.073 nan 8.240 nan 0.000 0.532 17 G N 0.807 109.575 108.800 -0.053 0.000 2.321 17 G HA2 0.272 4.229 3.960 -0.005 0.000 0.339 17 G HA3 0.272 4.229 3.960 -0.005 0.000 0.339 17 G C -0.610 174.267 174.900 -0.038 0.000 1.518 17 G CA -0.405 44.642 45.100 -0.089 0.000 0.994 17 G HN 0.824 nan 8.290 nan 0.000 0.668 18 T N 2.947 117.470 114.554 -0.053 0.000 2.946 18 T HA 0.346 4.693 4.350 -0.005 0.000 0.312 18 T C -2.051 172.621 174.700 -0.046 0.000 1.066 18 T CA 0.320 62.392 62.100 -0.048 0.000 1.138 18 T CB 0.575 69.416 68.868 -0.045 0.000 1.014 18 T HN 0.424 nan 8.240 nan 0.000 0.544 19 P HA 0.128 nan 4.420 nan 0.000 0.261 19 P C 1.027 178.253 177.300 -0.124 0.000 1.173 19 P CA 1.168 64.238 63.100 -0.050 0.000 0.760 19 P CB 0.071 31.736 31.700 -0.058 0.000 0.783 20 G N 2.233 110.997 108.800 -0.060 0.000 2.194 20 G HA2 -0.293 3.664 3.960 -0.005 0.000 0.236 20 G HA3 -0.293 3.664 3.960 -0.005 0.000 0.236 20 G C 1.002 175.878 174.900 -0.041 0.000 0.987 20 G CA 0.481 45.533 45.100 -0.081 0.000 0.635 20 G HN 0.583 nan 8.290 nan 0.000 0.520 21 T N -1.625 112.912 114.554 -0.029 0.000 3.035 21 T HA 0.398 4.745 4.350 -0.005 0.000 0.268 21 T C 2.218 176.911 174.700 -0.011 0.000 1.109 21 T CA 1.797 63.886 62.100 -0.019 0.000 1.119 21 T CB 0.164 69.013 68.868 -0.033 0.000 0.900 21 T HN 2.248 nan 8.240 nan 0.000 0.503 22 G N 1.081 109.880 108.800 -0.002 0.000 2.145 22 G HA2 -0.178 3.779 3.960 -0.005 0.000 0.145 22 G HA3 -0.178 3.779 3.960 -0.005 0.000 0.145 22 G C 0.643 175.541 174.900 -0.003 0.000 1.017 22 G CA 0.112 45.212 45.100 -0.001 0.000 0.682 22 G HN 0.486 nan 8.290 nan 0.000 0.504 23 K N -0.181 120.227 120.400 0.014 0.000 2.002 23 K HA -0.063 4.255 4.320 -0.005 0.000 0.209 23 K C 2.530 179.139 176.600 0.014 0.000 1.048 23 K CA 1.937 58.237 56.287 0.021 0.000 0.930 23 K CB -0.312 32.225 32.500 0.061 0.000 0.714 23 K HN 0.289 nan 8.250 nan 0.000 0.438 24 T N 0.920 115.500 114.554 0.044 0.000 2.777 24 T HA -0.094 4.253 4.350 -0.005 0.000 0.266 24 T C 2.130 176.783 174.700 -0.077 0.000 1.040 24 T CA 1.456 63.568 62.100 0.019 0.000 1.141 24 T CB -0.172 68.758 68.868 0.103 0.000 0.868 24 T HN 0.144 nan 8.240 nan 0.000 0.444 25 S N 1.239 116.918 115.700 -0.036 0.000 2.359 25 S HA -0.067 4.401 4.470 -0.005 0.000 0.224 25 S C 2.042 176.594 174.600 -0.080 0.000 1.035 25 S CA 1.273 59.443 58.200 -0.049 0.000 1.018 25 S CB -0.389 62.798 63.200 -0.022 0.000 0.876 25 S HN 0.437 nan 8.310 nan 0.000 0.448 26 M N 1.286 120.841 119.600 -0.075 0.000 2.132 26 M HA -0.079 4.398 4.480 -0.005 0.000 0.263 26 M C 2.150 178.370 176.300 -0.133 0.000 1.065 26 M CA 1.505 56.752 55.300 -0.089 0.000 1.122 26 M CB -0.338 32.219 32.600 -0.071 0.000 1.365 26 M HN 0.359 nan 8.290 nan 0.000 0.411 27 A N 0.268 122.987 122.820 -0.170 0.000 1.933 27 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 27 A C 1.899 179.289 177.584 -0.322 0.000 1.175 27 A CA 1.656 53.545 52.037 -0.247 0.000 0.628 27 A CB -0.657 18.158 19.000 -0.309 0.000 0.814 27 A HN 0.577 nan 8.150 nan 0.000 0.444 28 E N -0.754 119.244 120.200 -0.337 0.000 2.106 28 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 28 E C 1.976 178.504 176.600 -0.120 0.000 0.984 28 E CA 1.151 57.418 56.400 -0.221 0.000 0.806 28 E CB -0.401 29.205 29.700 -0.157 0.000 0.750 28 E HN 0.771 nan 8.360 nan 0.000 0.458 29 M N 0.524 120.057 119.600 -0.112 0.000 2.108 29 M HA -0.168 4.309 4.480 -0.005 0.000 0.261 29 M C 2.155 178.395 176.300 -0.100 0.000 1.066 29 M CA 1.392 56.640 55.300 -0.086 0.000 1.107 29 M CB -0.065 32.489 32.600 -0.077 0.000 1.356 29 M HN 0.009 nan 8.290 nan 0.000 0.406 30 I N 0.289 120.771 120.570 -0.146 0.000 2.179 30 I HA -0.268 3.899 4.170 -0.005 0.000 0.242 30 I C 2.604 178.639 176.117 -0.137 0.000 1.088 30 I CA 1.368 62.541 61.300 -0.212 0.000 1.357 30 I CB -0.651 37.151 38.000 -0.330 0.000 1.051 30 I HN 0.390 nan 8.210 nan 0.000 0.409 31 A N 0.491 123.273 122.820 -0.064 0.000 1.972 31 A HA -0.124 4.193 4.320 -0.005 0.000 0.219 31 A C 2.470 180.077 177.584 0.038 0.000 1.169 31 A CA 1.817 53.883 52.037 0.048 0.000 0.635 31 A CB -0.696 18.345 19.000 0.069 0.000 0.810 31 A HN 0.453 nan 8.150 nan 0.000 0.446 32 A N -0.774 122.045 122.820 -0.003 0.000 1.930 32 A HA -0.027 4.290 4.320 -0.005 0.000 0.215 32 A C 1.952 179.538 177.584 0.003 0.000 1.176 32 A CA 1.415 53.453 52.037 0.003 0.000 0.632 32 A CB -0.209 18.785 19.000 -0.010 0.000 0.819 32 A HN 0.578 nan 8.150 nan 0.000 0.445 33 E N -0.916 119.275 120.200 -0.014 0.000 2.244 33 E HA 0.221 4.568 4.350 -0.005 0.000 0.196 33 E C 0.024 176.624 176.600 -0.000 0.000 0.939 33 E CA -0.195 56.196 56.400 -0.014 0.000 0.884 33 E CB 0.100 29.779 29.700 -0.036 0.000 0.850 33 E HN 0.458 nan 8.360 nan 0.000 0.481 34 L N 1.512 122.734 121.223 -0.002 0.000 2.416 34 L HA 0.247 4.584 4.340 -0.005 0.000 0.262 34 L C 0.077 177.050 176.870 0.172 0.000 1.093 34 L CA -0.711 54.162 54.840 0.056 0.000 0.801 34 L CB 0.583 42.605 42.059 -0.062 0.000 1.191 34 L HN -0.052 nan 8.230 nan 0.000 0.459 35 D N 0.372 120.890 120.400 0.196 0.000 2.317 35 D HA 0.381 5.018 4.640 -0.005 0.000 0.252 35 D C 0.800 177.170 176.300 0.116 0.000 1.174 35 D CA 0.705 54.781 54.000 0.126 0.000 0.866 35 D CB 0.945 41.783 40.800 0.063 0.000 1.127 35 D HN 0.714 nan 8.370 nan 0.000 0.467 36 G N 2.929 111.755 108.800 0.043 0.000 2.176 36 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.252 36 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.252 36 G C -0.103 174.663 174.900 -0.223 0.000 1.024 36 G CA -0.215 44.827 45.100 -0.097 0.000 0.755 36 G HN 0.410 nan 8.290 nan 0.000 0.507 37 F N 0.455 120.367 119.950 -0.064 0.000 2.408 37 F HA 0.556 5.082 4.527 -0.002 0.000 0.344 37 F C 0.624 176.408 175.800 -0.028 0.000 1.112 37 F CA -0.512 57.450 58.000 -0.064 0.000 1.096 37 F CB 1.717 40.704 39.000 -0.022 0.000 1.129 37 F HN 0.166 nan 8.300 nan 0.000 0.486 38 Q N 4.271 124.134 119.800 0.104 0.000 2.293 38 Q HA 0.179 4.516 4.340 -0.005 0.000 0.261 38 Q C -1.062 175.097 176.000 0.265 0.000 0.960 38 Q CA -0.649 55.245 55.803 0.151 0.000 0.882 38 Q CB 1.037 29.842 28.738 0.112 0.000 1.275 38 Q HN 0.787 nan 8.270 nan 0.000 0.445 39 H N 5.020 124.169 119.070 0.132 0.000 2.562 39 H HA 0.301 4.855 4.556 -0.005 0.000 0.314 39 H C -1.375 174.017 175.328 0.108 0.000 1.079 39 H CA -0.707 55.414 56.048 0.121 0.000 1.349 39 H CB 0.697 30.512 29.762 0.088 0.000 1.432 39 H HN 0.472 nan 8.280 nan 0.000 0.479 40 L N 5.517 126.702 121.223 -0.064 0.000 2.295 40 L HA 0.161 4.498 4.340 -0.005 0.000 0.281 40 L C 0.200 176.890 176.870 -0.299 0.000 1.018 40 L CA -0.085 54.649 54.840 -0.178 0.000 0.841 40 L CB 1.504 43.538 42.059 -0.043 0.000 1.218 40 L HN 0.691 nan 8.230 nan 0.000 0.424 41 E N 2.374 122.292 120.200 -0.470 0.000 1.893 41 E HA 0.152 4.499 4.350 -0.005 0.000 0.269 41 E C 0.688 177.260 176.600 -0.047 0.000 1.129 41 E CA -0.231 56.038 56.400 -0.218 0.000 0.904 41 E CB 0.759 30.341 29.700 -0.197 0.000 1.077 41 E HN 0.503 nan 8.360 nan 0.000 0.407 42 V N 4.045 123.963 119.914 0.007 0.000 2.407 42 V HA -0.210 3.907 4.120 -0.005 0.000 0.248 42 V C 2.134 178.195 176.094 -0.055 0.000 1.055 42 V CA 2.082 64.324 62.300 -0.096 0.000 1.049 42 V CB -0.532 31.095 31.823 -0.327 0.000 0.662 42 V HN 0.848 nan 8.190 nan 0.000 0.455 43 G N -0.183 108.703 108.800 0.142 0.000 2.442 43 G HA2 -0.257 3.700 3.960 -0.005 0.000 0.219 43 G HA3 -0.257 3.700 3.960 -0.005 0.000 0.219 43 G C 1.669 176.621 174.900 0.086 0.000 1.141 43 G CA 0.834 46.057 45.100 0.205 0.000 0.763 43 G HN 0.481 nan 8.290 nan 0.000 0.554 44 K N -0.179 120.246 120.400 0.042 0.000 2.097 44 K HA 0.104 4.421 4.320 -0.005 0.000 0.205 44 K C 2.506 179.079 176.600 -0.045 0.000 1.050 44 K CA 0.609 56.896 56.287 -0.000 0.000 0.938 44 K CB -0.257 32.239 32.500 -0.007 0.000 0.718 44 K HN 0.287 nan 8.250 nan 0.000 0.442 45 L N 0.643 121.833 121.223 -0.056 0.000 2.046 45 L HA -0.190 4.148 4.340 -0.005 0.000 0.208 45 L C 2.379 179.158 176.870 -0.151 0.000 1.077 45 L CA 0.908 55.664 54.840 -0.140 0.000 0.747 45 L CB -0.608 41.405 42.059 -0.076 0.000 0.896 45 L HN -0.027 nan 8.230 nan 0.000 0.432 46 V N 0.218 120.147 119.914 0.025 0.000 2.295 46 V HA -0.328 3.789 4.120 -0.005 0.000 0.246 46 V C 2.614 178.744 176.094 0.061 0.000 1.049 46 V CA 2.071 64.454 62.300 0.138 0.000 1.024 46 V CB -0.568 31.381 31.823 0.211 0.000 0.648 46 V HN 0.459 nan 8.190 nan 0.000 0.447 47 K N 0.172 120.593 120.400 0.034 0.000 2.002 47 K HA -0.240 4.077 4.320 -0.005 0.000 0.209 47 K C 2.132 178.720 176.600 -0.020 0.000 1.048 47 K CA 2.079 58.393 56.287 0.046 0.000 0.930 47 K CB -0.173 32.329 32.500 0.003 0.000 0.714 47 K HN 0.543 nan 8.250 nan 0.000 0.438 48 E N 0.012 120.142 120.200 -0.117 0.000 2.153 48 E HA -0.110 4.237 4.350 -0.005 0.000 0.194 48 E C 1.148 177.591 176.600 -0.262 0.000 0.988 48 E CA 0.955 57.263 56.400 -0.154 0.000 0.811 48 E CB 0.099 29.702 29.700 -0.162 0.000 0.746 48 E HN 0.351 nan 8.360 nan 0.000 0.466 49 N N -0.207 118.178 118.700 -0.525 0.000 2.203 49 N HA -0.042 4.695 4.740 -0.005 0.000 0.207 49 N C -0.443 174.672 175.510 -0.658 0.000 1.130 49 N CA 0.095 52.653 53.050 -0.820 0.000 0.861 49 N CB 0.580 37.977 38.487 -1.817 0.000 1.005 49 N HN 0.189 nan 8.380 nan 0.000 0.507 50 H N 0.370 119.159 119.070 -0.468 0.000 2.713 50 H HA -0.171 4.382 4.556 -0.005 0.000 0.311 50 H C -0.809 174.266 175.328 -0.422 0.000 1.175 50 H CA 0.396 56.128 56.048 -0.527 0.000 1.143 50 H CB -1.531 27.952 29.762 -0.465 0.000 1.434 50 H HN 0.105 nan 8.280 nan 0.000 0.418 51 F N 1.926 121.833 119.950 -0.072 0.000 2.705 51 F HA 0.187 4.711 4.527 -0.005 0.000 0.355 51 F C 0.488 176.347 175.800 0.099 0.000 1.172 51 F CA 0.168 58.164 58.000 -0.006 0.000 1.332 51 F CB -0.924 38.079 39.000 0.005 0.000 1.621 51 F HN 0.231 nan 8.300 nan 0.000 0.605 52 Y N -4.166 116.218 120.300 0.140 0.000 2.656 52 Y HA 0.478 5.025 4.550 -0.005 0.000 0.334 52 Y C 0.315 176.262 175.900 0.077 0.000 1.179 52 Y CA -1.274 56.867 58.100 0.070 0.000 1.050 52 Y CB 0.465 38.921 38.460 -0.007 0.000 1.308 52 Y HN -0.221 nan 8.280 nan 0.000 0.456 53 T N 0.201 114.915 114.554 0.267 0.000 2.953 53 T HA 0.203 4.550 4.350 -0.005 0.000 0.247 53 T C -0.058 174.794 174.700 0.252 0.000 1.029 53 T CA 1.095 63.306 62.100 0.185 0.000 1.144 53 T CB 0.014 68.967 68.868 0.142 0.000 0.870 53 T HN 0.688 nan 8.240 nan 0.000 0.446 62 H N 1.936 120.744 119.070 -0.437 0.000 2.272 62 H HA 0.537 5.090 4.556 -0.005 0.000 0.320 62 H C 0.828 176.139 175.328 -0.027 0.000 1.072 62 H CA 1.359 57.316 56.048 -0.152 0.000 1.458 62 H CB 0.158 29.861 29.762 -0.098 0.000 1.456 62 H HN 0.557 nan 8.280 nan 0.000 0.551 63 I N 1.475 122.167 120.570 0.203 0.000 2.396 63 I HA 0.200 4.367 4.170 -0.005 0.000 0.289 63 I C -0.730 175.500 176.117 0.187 0.000 1.056 63 I CA 0.230 61.634 61.300 0.173 0.000 1.365 63 I CB 0.850 38.936 38.000 0.143 0.000 1.407 63 I HN 0.153 nan 8.210 nan 0.000 0.509 64 I N 6.292 126.955 120.570 0.155 0.000 2.355 64 I HA 0.330 4.498 4.170 -0.005 0.000 0.288 64 I C 0.299 176.481 176.117 0.109 0.000 0.999 64 I CA -0.308 61.088 61.300 0.160 0.000 1.163 64 I CB 1.214 39.313 38.000 0.165 0.000 1.316 64 I HN 0.719 nan 8.210 nan 0.000 0.454 65 E N 4.090 124.350 120.200 0.100 0.000 2.302 65 E HA 0.139 4.486 4.350 -0.005 0.000 0.255 65 E C 0.655 177.282 176.600 0.045 0.000 1.099 65 E CA -0.567 55.872 56.400 0.066 0.000 0.929 65 E CB 1.429 31.168 29.700 0.065 0.000 1.203 65 E HN 0.579 nan 8.360 nan 0.000 0.459 66 E N 1.201 121.417 120.200 0.027 0.000 2.097 66 E HA -0.275 4.072 4.350 -0.005 0.000 0.196 66 E C 1.746 178.348 176.600 0.005 0.000 1.000 66 E CA 2.030 58.434 56.400 0.008 0.000 0.804 66 E CB 0.050 29.751 29.700 0.002 0.000 0.740 66 E HN 0.434 nan 8.360 nan 0.000 0.454 67 K N -0.026 120.384 120.400 0.017 0.000 2.148 67 K HA -0.152 4.165 4.320 -0.005 0.000 0.204 67 K C 1.503 178.113 176.600 0.016 0.000 1.050 67 K CA 1.578 57.874 56.287 0.016 0.000 0.942 67 K CB -0.031 32.486 32.500 0.029 0.000 0.724 67 K HN 0.073 nan 8.250 nan 0.000 0.446 68 D N 1.794 122.219 120.400 0.041 0.000 2.117 68 D HA -0.131 4.506 4.640 -0.005 0.000 0.198 68 D C 1.847 178.130 176.300 -0.029 0.000 0.982 68 D CA 1.187 55.225 54.000 0.064 0.000 0.828 68 D CB -0.115 40.765 40.800 0.134 0.000 0.967 68 D HN 0.429 nan 8.370 nan 0.000 0.464 69 E N 0.725 120.912 120.200 -0.021 0.000 2.058 69 E HA -0.169 4.178 4.350 -0.005 0.000 0.194 69 E C 1.624 178.161 176.600 -0.104 0.000 0.997 69 E CA 0.922 57.284 56.400 -0.063 0.000 0.801 69 E CB 0.014 29.686 29.700 -0.047 0.000 0.746 69 E HN 0.242 nan 8.360 nan 0.000 0.450 70 D N 0.456 120.809 120.400 -0.078 0.000 2.104 70 D HA -0.146 4.491 4.640 -0.005 0.000 0.194 70 D C 2.005 178.238 176.300 -0.113 0.000 0.994 70 D CA 1.078 55.036 54.000 -0.069 0.000 0.830 70 D CB -0.220 40.557 40.800 -0.037 0.000 0.959 70 D HN 0.089 nan 8.370 nan 0.000 0.452 71 R N -0.099 120.295 120.500 -0.178 0.000 2.081 71 R HA -0.085 4.253 4.340 -0.005 0.000 0.235 71 R C 2.297 178.165 176.300 -0.720 0.000 1.131 71 R CA 0.473 56.400 56.100 -0.288 0.000 0.960 71 R CB -0.419 29.794 30.300 -0.146 0.000 0.856 71 R HN 0.133 nan 8.270 nan 0.000 0.436 72 L N 1.143 121.755 121.223 -1.019 0.000 2.012 72 L HA -0.163 4.174 4.340 -0.005 0.000 0.210 72 L C 1.868 178.637 176.870 -0.169 0.000 1.073 72 L CA 1.746 56.028 54.840 -0.929 0.000 0.748 72 L CB -0.409 41.368 42.059 -0.471 0.000 0.891 72 L HN 0.145 nan 8.230 nan 0.000 0.431 73 L N -0.691 120.521 121.223 -0.018 0.000 2.083 73 L HA -0.203 4.134 4.340 -0.005 0.000 0.209 73 L C 2.254 179.257 176.870 0.221 0.000 1.083 73 L CA 1.300 56.276 54.840 0.226 0.000 0.752 73 L CB -0.961 41.164 42.059 0.110 0.000 0.899 73 L HN 0.295 nan 8.230 nan 0.000 0.433 74 D N -0.224 120.228 120.400 0.087 0.000 2.144 74 D HA -0.202 4.435 4.640 -0.005 0.000 0.199 74 D C 1.917 178.284 176.300 0.111 0.000 0.984 74 D CA 1.140 55.194 54.000 0.091 0.000 0.834 74 D CB -0.177 40.656 40.800 0.055 0.000 0.955 74 D HN 0.204 nan 8.370 nan 0.000 0.465 75 F N 0.771 120.714 119.950 -0.012 0.000 2.134 75 F HA -0.100 4.427 4.527 -0.000 0.000 0.299 75 F C 2.325 178.123 175.800 -0.003 0.000 1.097 75 F CA 1.231 59.259 58.000 0.046 0.000 1.264 75 F CB -0.079 39.027 39.000 0.177 0.000 1.001 75 F HN -0.155 nan 8.300 nan 0.000 0.479 76 M N -0.433 119.294 119.600 0.211 0.000 2.288 76 M HA -0.107 4.370 4.480 -0.005 0.000 0.266 76 M C 2.030 178.134 176.300 -0.327 0.000 1.072 76 M CA 1.371 56.642 55.300 -0.047 0.000 1.132 76 M CB -0.413 32.174 32.600 -0.022 0.000 1.386 76 M HN 0.103 nan 8.290 nan 0.000 0.432 77 E N 1.520 121.668 120.200 -0.086 0.000 2.048 77 E HA -0.196 4.151 4.350 -0.005 0.000 0.202 77 E C -0.805 175.644 176.600 -0.252 0.000 1.021 77 E CA 2.235 58.589 56.400 -0.075 0.000 0.825 77 E CB -1.267 28.532 29.700 0.165 0.000 0.756 77 E HN 0.269 nan 8.360 nan 0.000 0.454 78 P HA -0.138 nan 4.420 nan 0.000 0.218 78 P C 1.425 178.547 177.300 -0.296 0.000 1.148 78 P CA 1.429 64.399 63.100 -0.217 0.000 0.822 78 P CB -0.110 31.474 31.700 -0.193 0.000 0.784 79 I N -0.954 119.385 120.570 -0.385 0.000 2.202 79 I HA -0.198 3.969 4.170 -0.005 0.000 0.242 79 I C 2.556 178.222 176.117 -0.751 0.000 1.091 79 I CA 1.334 62.353 61.300 -0.470 0.000 1.368 79 I CB -0.738 37.005 38.000 -0.430 0.000 1.058 79 I HN -0.151 nan 8.210 nan 0.000 0.410 80 M N 0.368 119.458 119.600 -0.851 0.000 2.296 80 M HA -0.056 4.421 4.480 -0.005 0.000 0.265 80 M C 2.159 178.080 176.300 -0.632 0.000 1.064 80 M CA 1.315 55.995 55.300 -1.034 0.000 1.109 80 M CB -0.958 30.583 32.600 -1.764 0.000 1.396 80 M HN 0.332 nan 8.290 nan 0.000 0.430 81 V N -2.192 117.470 119.914 -0.419 0.000 3.647 81 V HA 0.170 4.287 4.120 -0.005 0.000 0.279 81 V C 1.085 177.113 176.094 -0.110 0.000 1.314 81 V CA -0.056 62.131 62.300 -0.189 0.000 1.125 81 V CB -1.130 30.626 31.823 -0.111 0.000 0.907 81 V HN 0.349 nan 8.190 nan 0.000 0.434 82 S N 1.987 117.608 115.700 -0.131 0.000 2.614 82 S HA 0.407 4.874 4.470 -0.005 0.000 0.265 82 S C 0.511 175.144 174.600 0.056 0.000 1.303 82 S CA -0.654 57.524 58.200 -0.037 0.000 1.000 82 S CB 0.635 63.804 63.200 -0.052 0.000 0.935 82 S HN 0.869 nan 8.310 nan 0.000 0.551 83 R N 0.631 121.137 120.500 0.010 0.000 2.679 83 R HA 0.543 4.880 4.340 -0.005 0.000 0.268 83 R C 0.706 176.968 176.300 -0.064 0.000 1.044 83 R CA -0.070 56.016 56.100 -0.024 0.000 1.105 83 R CB -0.794 29.482 30.300 -0.041 0.000 0.989 83 R HN 1.485 nan 8.270 nan 0.000 0.447 84 G N 0.984 109.686 108.800 -0.164 0.000 2.603 84 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.686 84 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.686 84 G C -1.475 173.073 174.900 -0.587 0.000 1.286 84 G CA -0.715 44.184 45.100 -0.335 0.000 0.871 84 G HN 0.725 nan 8.290 nan 0.000 0.568 85 N N 0.215 118.430 118.700 -0.809 0.000 2.417 85 N HA 0.683 5.420 4.740 -0.005 0.000 0.300 85 N C -0.722 174.174 175.510 -1.024 0.000 1.102 85 N CA -0.299 52.144 53.050 -1.011 0.000 0.886 85 N CB 1.387 38.862 38.487 -1.687 0.000 1.203 85 N HN 0.655 nan 8.380 nan 0.000 0.496 86 H N -1.216 117.772 119.070 -0.136 0.000 2.679 86 H HA 0.463 5.016 4.556 -0.005 0.000 0.360 86 H C -0.924 174.626 175.328 0.370 0.000 1.105 86 H CA -0.838 55.274 56.048 0.107 0.000 1.196 86 H CB 2.267 32.020 29.762 -0.015 0.000 1.636 86 H HN 0.164 nan 8.280 nan 0.000 0.531 87 V N 4.720 124.924 119.914 0.484 0.000 2.350 87 V HA 0.420 4.538 4.120 -0.005 0.000 0.285 87 V C -0.938 175.341 176.094 0.309 0.000 1.014 87 V CA -0.498 62.020 62.300 0.364 0.000 0.831 87 V CB 0.728 32.678 31.823 0.211 0.000 1.000 87 V HN 0.586 nan 8.190 nan 0.000 0.433 88 V N 5.884 125.951 119.914 0.254 0.000 2.539 88 V HA 0.529 4.647 4.120 -0.005 0.000 0.292 88 V C -0.364 175.825 176.094 0.159 0.000 1.045 88 V CA -0.397 62.013 62.300 0.183 0.000 0.945 88 V CB 1.914 33.838 31.823 0.169 0.000 0.993 88 V HN 0.988 nan 8.190 nan 0.000 0.464 89 D N 3.148 123.673 120.400 0.208 0.000 2.505 89 D HA 0.460 5.097 4.640 -0.005 0.000 0.250 89 D C -1.554 174.940 176.300 0.323 0.000 1.164 89 D CA -0.256 53.893 54.000 0.248 0.000 0.870 89 D CB 1.032 42.061 40.800 0.382 0.000 1.160 89 D HN 0.354 nan 8.370 nan 0.000 0.549 90 Y N 2.648 123.019 120.300 0.119 0.000 2.558 90 Y HA 0.182 4.730 4.550 -0.004 0.000 0.333 90 Y C 0.665 176.590 175.900 0.042 0.000 1.125 90 Y CA -1.056 57.096 58.100 0.087 0.000 1.039 90 Y CB 1.209 39.782 38.460 0.187 0.000 1.331 90 Y HN 0.505 nan 8.280 nan 0.000 0.456 91 H N 0.032 118.919 119.070 -0.305 0.000 2.524 91 H HA 0.261 4.815 4.556 -0.004 0.000 0.282 91 H C -0.395 174.742 175.328 -0.318 0.000 1.016 91 H CA 0.808 56.682 56.048 -0.290 0.000 1.270 91 H CB 0.454 30.044 29.762 -0.287 0.000 1.394 91 H HN 0.250 nan 8.280 nan 0.000 0.568 92 S N 0.096 115.352 115.700 -0.740 0.000 2.664 92 S HA 0.355 4.822 4.470 -0.005 0.000 0.304 92 S C 0.655 175.229 174.600 -0.044 0.000 1.099 92 S CA -0.221 57.785 58.200 -0.324 0.000 1.003 92 S CB 2.065 65.013 63.200 -0.420 0.000 1.092 92 S HN 0.545 nan 8.310 nan 0.000 0.525 93 S N -0.219 115.479 115.700 -0.003 0.000 2.658 93 S HA 0.111 4.578 4.470 -0.005 0.000 0.277 93 S C 1.190 175.870 174.600 0.133 0.000 1.078 93 S CA -0.026 58.283 58.200 0.182 0.000 1.124 93 S CB -0.503 62.875 63.200 0.298 0.000 1.016 93 S HN 0.693 nan 8.310 nan 0.000 0.543 94 E N 2.427 122.623 120.200 -0.006 0.000 2.153 94 E HA -0.130 4.217 4.350 -0.005 0.000 0.194 94 E C 2.072 178.582 176.600 -0.150 0.000 0.988 94 E CA 1.504 57.862 56.400 -0.070 0.000 0.811 94 E CB -0.476 29.184 29.700 -0.067 0.000 0.746 94 E HN 0.791 nan 8.360 nan 0.000 0.466 95 L N -0.936 120.132 121.223 -0.258 0.000 2.201 95 L HA 0.102 4.439 4.340 -0.005 0.000 0.212 95 L C 0.246 176.959 176.870 -0.261 0.000 1.105 95 L CA 0.283 54.945 54.840 -0.297 0.000 0.775 95 L CB -0.441 41.401 42.059 -0.361 0.000 0.913 95 L HN -0.159 nan 8.230 nan 0.000 0.440 96 F N 1.800 121.762 119.950 0.019 0.000 2.375 96 F HA 0.506 5.029 4.527 -0.005 0.000 0.333 96 F C -1.881 173.766 175.800 -0.256 0.000 1.104 96 F CA -3.375 54.560 58.000 -0.108 0.000 1.149 96 F CB -0.506 38.706 39.000 0.353 0.000 1.190 96 F HN -0.155 nan 8.300 nan 0.000 0.533 97 P HA 0.109 nan 4.420 nan 0.000 0.276 97 P C 0.074 177.276 177.300 -0.164 0.000 1.230 97 P CA -0.100 62.755 63.100 -0.409 0.000 0.776 97 P CB 0.821 32.108 31.700 -0.689 0.000 0.888 98 E N 1.795 121.948 120.200 -0.078 0.000 2.209 98 E HA -0.228 4.119 4.350 -0.005 0.000 0.196 98 E C 1.947 178.599 176.600 0.087 0.000 0.993 98 E CA 0.806 57.263 56.400 0.095 0.000 0.819 98 E CB -0.109 29.590 29.700 -0.001 0.000 0.745 98 E HN 0.460 nan 8.360 nan 0.000 0.477 99 R N 0.325 120.808 120.500 -0.029 0.000 2.139 99 R HA -0.196 4.141 4.340 -0.005 0.000 0.243 99 R C 1.606 177.933 176.300 0.046 0.000 1.145 99 R CA 1.635 57.736 56.100 0.002 0.000 0.976 99 R CB -0.106 30.183 30.300 -0.019 0.000 0.866 99 R HN 0.224 nan 8.270 nan 0.000 0.449 100 W N -0.384 120.769 121.300 -0.245 0.000 2.436 100 W HA 0.071 4.725 4.660 -0.010 0.000 0.284 100 W C 0.126 176.211 176.519 -0.723 0.000 1.225 100 W CA 0.238 57.247 57.345 -0.559 0.000 1.271 100 W CB -0.401 28.502 29.460 -0.928 0.000 1.114 100 W HN -0.086 nan 8.180 nan 0.000 0.559 101 F N -0.622 119.345 119.950 0.030 0.000 2.469 101 F HA 0.240 4.767 4.527 -0.001 0.000 0.332 101 F C 0.873 176.500 175.800 -0.289 0.000 1.103 101 F CA -0.955 56.981 58.000 -0.107 0.000 0.979 101 F CB 1.157 40.170 39.000 0.021 0.000 1.137 101 F HN -0.186 nan 8.300 nan 0.000 0.463 102 H N 1.059 120.322 119.070 0.322 0.000 2.648 102 H HA 0.359 4.911 4.556 -0.007 0.000 0.265 102 H C 0.016 175.439 175.328 0.158 0.000 0.961 102 H CA 0.194 56.365 56.048 0.204 0.000 1.185 102 H CB 0.739 30.598 29.762 0.161 0.000 1.449 102 H HN 0.457 nan 8.280 nan 0.000 0.523 103 M N 0.881 120.611 119.600 0.217 0.000 2.365 103 M HA 0.403 4.881 4.480 -0.005 0.000 0.288 103 M C -2.124 174.135 176.300 -0.067 0.000 1.152 103 M CA -0.779 54.573 55.300 0.087 0.000 0.948 103 M CB 2.227 34.887 32.600 0.101 0.000 1.729 103 M HN -0.190 nan 8.290 nan 0.000 0.487 104 V N 4.545 124.367 119.914 -0.154 0.000 2.483 104 V HA 0.557 4.674 4.120 -0.005 0.000 0.297 104 V C -0.865 175.125 176.094 -0.172 0.000 1.027 104 V CA -0.700 61.419 62.300 -0.301 0.000 0.855 104 V CB 1.909 33.422 31.823 -0.517 0.000 0.995 104 V HN 0.660 nan 8.190 nan 0.000 0.424 105 V N 5.692 125.511 119.914 -0.158 0.000 2.384 105 V HA 0.486 4.603 4.120 -0.005 0.000 0.287 105 V C -0.164 175.862 176.094 -0.113 0.000 1.020 105 V CA -0.609 61.628 62.300 -0.105 0.000 0.850 105 V CB 1.862 33.633 31.823 -0.086 0.000 0.987 105 V HN 0.599 nan 8.190 nan 0.000 0.436 106 V N 6.596 126.446 119.914 -0.106 0.000 2.370 106 V HA 0.458 4.575 4.120 -0.005 0.000 0.283 106 V C -0.051 175.932 176.094 -0.184 0.000 1.023 106 V CA -0.493 61.716 62.300 -0.151 0.000 0.857 106 V CB 1.557 33.285 31.823 -0.158 0.000 0.985 106 V HN 0.630 nan 8.190 nan 0.000 0.443 107 L N 5.283 126.386 121.223 -0.201 0.000 2.307 107 L HA 0.608 4.945 4.340 -0.005 0.000 0.282 107 L C -0.172 176.532 176.870 -0.277 0.000 1.051 107 L CA -0.518 54.226 54.840 -0.160 0.000 0.804 107 L CB 0.917 42.926 42.059 -0.083 0.000 1.197 107 L HN 0.595 nan 8.230 nan 0.000 0.431 108 H N 1.073 120.136 119.070 -0.011 0.000 2.621 108 H HA 0.600 5.153 4.556 -0.004 0.000 0.360 108 H C -0.891 174.430 175.328 -0.011 0.000 1.163 108 H CA -0.486 55.556 56.048 -0.010 0.000 1.194 108 H CB 2.515 32.272 29.762 -0.008 0.000 1.649 108 H HN 0.483 nan 8.280 nan 0.000 0.532 109 T N 1.059 115.698 114.554 0.143 0.000 2.952 109 T HA 0.173 4.521 4.350 -0.005 0.000 0.305 109 T C -0.088 174.642 174.700 0.051 0.000 1.064 109 T CA -0.937 61.204 62.100 0.068 0.000 1.008 109 T CB 1.548 70.437 68.868 0.035 0.000 1.078 109 T HN 0.666 nan 8.240 nan 0.000 0.459 110 S N 1.336 117.054 115.700 0.030 0.000 2.566 110 S HA 0.052 4.519 4.470 -0.005 0.000 0.280 110 S C 1.713 176.327 174.600 0.022 0.000 1.343 110 S CA 0.409 58.617 58.200 0.015 0.000 1.036 110 S CB 0.920 64.124 63.200 0.006 0.000 0.866 110 S HN 0.859 nan 8.310 nan 0.000 0.526 111 T N 1.149 115.711 114.554 0.013 0.000 2.746 111 T HA -0.167 4.180 4.350 -0.005 0.000 0.267 111 T C 1.478 176.207 174.700 0.049 0.000 1.039 111 T CA 1.997 64.113 62.100 0.027 0.000 1.142 111 T CB -0.745 68.123 68.868 0.001 0.000 0.866 111 T HN 0.790 nan 8.240 nan 0.000 0.444 112 E N -0.055 120.157 120.200 0.019 0.000 2.085 112 E HA -0.084 4.263 4.350 -0.005 0.000 0.194 112 E C 2.380 179.027 176.600 0.079 0.000 0.994 112 E CA 1.427 57.845 56.400 0.030 0.000 0.801 112 E CB -0.172 29.528 29.700 -0.001 0.000 0.743 112 E HN 0.361 nan 8.360 nan 0.000 0.453 113 V N 1.027 120.973 119.914 0.053 0.000 2.358 113 V HA -0.215 3.902 4.120 -0.005 0.000 0.246 113 V C 2.220 178.345 176.094 0.052 0.000 1.047 113 V CA 1.242 63.571 62.300 0.048 0.000 1.035 113 V CB -0.338 31.502 31.823 0.028 0.000 0.658 113 V HN 0.221 nan 8.190 nan 0.000 0.452 114 L N -0.414 120.840 121.223 0.052 0.000 2.017 114 L HA -0.143 4.194 4.340 -0.005 0.000 0.208 114 L C 2.176 179.061 176.870 0.025 0.000 1.073 114 L CA 1.972 56.825 54.840 0.021 0.000 0.745 114 L CB -0.818 41.250 42.059 0.016 0.000 0.894 114 L HN 0.323 nan 8.230 nan 0.000 0.432 115 F N 0.610 120.526 119.950 -0.057 0.000 2.126 115 F HA -0.261 4.263 4.527 -0.005 0.000 0.299 115 F C 2.324 178.098 175.800 -0.043 0.000 1.096 115 F CA 2.135 60.102 58.000 -0.056 0.000 1.255 115 F CB -0.115 38.862 39.000 -0.038 0.000 0.997 115 F HN 0.246 nan 8.300 nan 0.000 0.479 116 E N -0.327 119.958 120.200 0.141 0.000 2.072 116 E HA -0.197 4.150 4.350 -0.005 0.000 0.191 116 E C 2.297 178.880 176.600 -0.029 0.000 0.985 116 E CA 1.117 57.553 56.400 0.060 0.000 0.801 116 E CB -0.181 29.575 29.700 0.093 0.000 0.750 116 E HN 0.424 nan 8.360 nan 0.000 0.452 117 R N 0.518 121.000 120.500 -0.031 0.000 2.091 117 R HA -0.115 4.222 4.340 -0.005 0.000 0.238 117 R C 2.438 178.692 176.300 -0.076 0.000 1.136 117 R CA 1.076 57.152 56.100 -0.039 0.000 0.959 117 R CB -0.355 29.923 30.300 -0.036 0.000 0.856 117 R HN 0.182 nan 8.270 nan 0.000 0.437 118 L N -0.111 120.993 121.223 -0.198 0.000 2.201 118 L HA -0.130 4.207 4.340 -0.005 0.000 0.212 118 L C 2.210 178.996 176.870 -0.140 0.000 1.105 118 L CA 1.135 55.787 54.840 -0.314 0.000 0.775 118 L CB -0.484 41.242 42.059 -0.555 0.000 0.913 118 L HN 0.245 nan 8.230 nan 0.000 0.440 119 T N -0.573 113.849 114.554 -0.221 0.000 2.770 119 T HA -0.138 4.209 4.350 -0.005 0.000 0.263 119 T C 1.906 176.581 174.700 -0.042 0.000 1.039 119 T CA 1.077 63.077 62.100 -0.167 0.000 1.142 119 T CB -0.033 68.711 68.868 -0.208 0.000 0.868 119 T HN 0.255 nan 8.240 nan 0.000 0.435 120 K N 0.700 121.087 120.400 -0.023 0.000 2.097 120 K HA 0.037 4.354 4.320 -0.005 0.000 0.206 120 K C 2.168 178.787 176.600 0.033 0.000 1.049 120 K CA 0.739 57.031 56.287 0.008 0.000 0.933 120 K CB 0.026 32.532 32.500 0.010 0.000 0.717 120 K HN 0.018 nan 8.250 nan 0.000 0.442 121 R N 1.031 121.578 120.500 0.077 0.000 2.319 121 R HA 0.032 4.369 4.340 -0.005 0.000 0.204 121 R C -0.011 176.349 176.300 0.100 0.000 0.954 121 R CA 0.334 56.507 56.100 0.122 0.000 1.066 121 R CB -0.273 30.178 30.300 0.252 0.000 0.991 121 R HN 0.360 nan 8.270 nan 0.000 0.486 122 Q N -0.638 119.214 119.800 0.087 0.000 2.502 122 Q HA -0.211 4.126 4.340 -0.005 0.000 0.273 122 Q C -0.979 175.034 176.000 0.022 0.000 1.127 122 Q CA 0.565 56.385 55.803 0.028 0.000 0.952 122 Q CB -2.127 26.598 28.738 -0.022 0.000 1.333 122 Q HN 0.273 nan 8.270 nan 0.000 0.494 123 Y N 1.339 121.591 120.300 -0.081 0.000 2.457 123 Y HA 0.105 4.652 4.550 -0.005 0.000 0.341 123 Y C 1.443 177.299 175.900 -0.072 0.000 1.240 123 Y CA 0.330 58.384 58.100 -0.076 0.000 1.437 123 Y CB 0.526 38.930 38.460 -0.093 0.000 1.328 123 Y HN 0.214 nan 8.280 nan 0.000 0.588 124 S N 0.683 116.430 115.700 0.078 0.000 2.576 124 S HA 0.016 4.483 4.470 -0.005 0.000 0.272 124 S C 0.857 175.480 174.600 0.039 0.000 1.352 124 S CA -0.546 57.678 58.200 0.039 0.000 1.021 124 S CB 0.812 64.029 63.200 0.029 0.000 0.887 124 S HN 0.682 nan 8.310 nan 0.000 0.542 125 E N 1.685 121.897 120.200 0.020 0.000 2.110 125 E HA -0.041 4.306 4.350 -0.005 0.000 0.193 125 E C 2.259 178.876 176.600 0.028 0.000 0.988 125 E CA 1.566 57.976 56.400 0.017 0.000 0.804 125 E CB -0.699 29.019 29.700 0.029 0.000 0.745 125 E HN 0.782 nan 8.360 nan 0.000 0.458 126 A N 1.138 123.977 122.820 0.032 0.000 1.873 126 A HA -0.190 4.127 4.320 -0.005 0.000 0.215 126 A C 1.915 179.523 177.584 0.040 0.000 1.186 126 A CA 1.303 53.360 52.037 0.034 0.000 0.616 126 A CB -0.210 18.807 19.000 0.029 0.000 0.823 126 A HN -0.020 nan 8.150 nan 0.000 0.442 127 K N -0.495 119.941 120.400 0.060 0.000 2.097 127 K HA -0.112 4.205 4.320 -0.005 0.000 0.205 127 K C 2.199 178.819 176.600 0.032 0.000 1.050 127 K CA 1.318 57.655 56.287 0.083 0.000 0.938 127 K CB -0.339 32.257 32.500 0.159 0.000 0.718 127 K HN 0.571 nan 8.250 nan 0.000 0.442 128 R N 0.848 121.349 120.500 0.002 0.000 2.083 128 R HA -0.133 4.204 4.340 -0.005 0.000 0.237 128 R C 2.193 178.458 176.300 -0.059 0.000 1.137 128 R CA 1.627 57.655 56.100 -0.119 0.000 0.951 128 R CB -0.241 29.945 30.300 -0.191 0.000 0.851 128 R HN 0.145 nan 8.270 nan 0.000 0.434 129 A N 0.861 123.687 122.820 0.010 0.000 1.902 129 A HA -0.188 4.129 4.320 -0.005 0.000 0.217 129 A C 1.933 179.530 177.584 0.020 0.000 1.181 129 A CA 1.702 53.768 52.037 0.048 0.000 0.623 129 A CB -0.478 18.557 19.000 0.059 0.000 0.818 129 A HN 0.548 nan 8.150 nan 0.000 0.443 130 E N -0.040 120.165 120.200 0.007 0.000 2.085 130 E HA -0.189 4.158 4.350 -0.005 0.000 0.194 130 E C 1.770 178.355 176.600 -0.026 0.000 0.994 130 E CA 1.272 57.670 56.400 -0.003 0.000 0.801 130 E CB -0.171 29.532 29.700 0.005 0.000 0.743 130 E HN 0.556 nan 8.360 nan 0.000 0.453 131 N N 0.074 118.740 118.700 -0.056 0.000 2.216 131 N HA -0.090 4.648 4.740 -0.005 0.000 0.183 131 N C 1.731 177.206 175.510 -0.059 0.000 1.017 131 N CA 0.915 53.910 53.050 -0.091 0.000 0.861 131 N CB -0.060 38.317 38.487 -0.184 0.000 0.986 131 N HN 0.164 nan 8.380 nan 0.000 0.428 132 M N 0.777 120.360 119.600 -0.029 0.000 2.117 132 M HA -0.118 4.360 4.480 -0.005 0.000 0.262 132 M C 2.035 178.344 176.300 0.014 0.000 1.065 132 M CA 1.228 56.538 55.300 0.016 0.000 1.114 132 M CB -0.988 31.660 32.600 0.081 0.000 1.361 132 M HN 0.072 nan 8.290 nan 0.000 0.408 133 E N 0.633 120.839 120.200 0.010 0.000 2.072 133 E HA -0.060 4.287 4.350 -0.005 0.000 0.191 133 E C 1.932 178.534 176.600 0.004 0.000 0.985 133 E CA 1.733 58.138 56.400 0.007 0.000 0.801 133 E CB -0.213 29.491 29.700 0.007 0.000 0.750 133 E HN 0.373 nan 8.360 nan 0.000 0.452 134 A N 0.462 123.279 122.820 -0.006 0.000 1.933 134 A HA -0.211 4.106 4.320 -0.005 0.000 0.218 134 A C 2.187 179.779 177.584 0.013 0.000 1.175 134 A CA 1.926 53.959 52.037 -0.005 0.000 0.628 134 A CB -0.698 18.286 19.000 -0.027 0.000 0.814 134 A HN 0.340 nan 8.150 nan 0.000 0.444 135 E N 0.296 120.506 120.200 0.016 0.000 2.072 135 E HA -0.103 4.244 4.350 -0.005 0.000 0.191 135 E C 1.660 178.291 176.600 0.051 0.000 0.985 135 E CA 1.343 57.775 56.400 0.053 0.000 0.801 135 E CB -0.418 29.310 29.700 0.046 0.000 0.750 135 E HN 0.624 nan 8.360 nan 0.000 0.452 136 I N 0.666 121.249 120.570 0.023 0.000 2.286 136 I HA -0.244 3.923 4.170 -0.005 0.000 0.248 136 I C 1.908 178.028 176.117 0.006 0.000 1.115 136 I CA 1.034 62.337 61.300 0.005 0.000 1.392 136 I CB -0.211 37.789 38.000 0.000 0.000 1.065 136 I HN 0.145 nan 8.210 nan 0.000 0.418 137 Q N -0.603 119.206 119.800 0.015 0.000 2.403 137 Q HA 0.019 4.356 4.340 -0.005 0.000 0.203 137 Q C 1.168 177.187 176.000 0.031 0.000 0.932 137 Q CA 0.195 56.007 55.803 0.015 0.000 0.945 137 Q CB -0.129 28.616 28.738 0.012 0.000 1.045 137 Q HN 0.577 nan 8.270 nan 0.000 0.511 138 C N 0.814 120.148 119.300 0.057 0.000 4.497 138 C HA -0.168 4.289 4.460 -0.005 0.000 0.292 138 C C 1.776 176.816 174.990 0.082 0.000 1.366 138 C CA -0.364 58.719 59.018 0.108 0.000 1.987 138 C CB -1.884 25.902 27.740 0.077 0.000 1.241 138 C HN 0.452 nan 8.230 nan 0.000 0.788 139 I N -0.355 120.245 120.570 0.051 0.000 2.163 139 I HA -0.203 3.964 4.170 -0.005 0.000 0.243 139 I C 2.596 178.729 176.117 0.027 0.000 1.085 139 I CA 2.260 63.578 61.300 0.029 0.000 1.347 139 I CB -1.535 36.473 38.000 0.012 0.000 1.044 139 I HN 0.679 nan 8.210 nan 0.000 0.408 140 C N 0.504 119.814 119.300 0.018 0.000 2.432 140 C HA -0.184 4.273 4.460 -0.005 0.000 0.277 140 C C 2.927 177.918 174.990 0.002 0.000 1.249 140 C CA 1.183 60.199 59.018 -0.003 0.000 1.725 140 C CB -0.828 26.887 27.740 -0.043 0.000 2.028 140 C HN 0.528 nan 8.230 nan 0.000 0.477 141 E N 0.346 120.554 120.200 0.012 0.000 2.051 141 E HA -0.217 4.130 4.350 -0.005 0.000 0.192 141 E C 2.000 178.637 176.600 0.060 0.000 0.991 141 E CA 1.318 57.741 56.400 0.038 0.000 0.799 141 E CB -0.138 29.649 29.700 0.146 0.000 0.748 141 E HN 0.655 nan 8.360 nan 0.000 0.449 142 E N 0.380 120.616 120.200 0.061 0.000 2.110 142 E HA -0.228 4.119 4.350 -0.005 0.000 0.193 142 E C 2.078 178.706 176.600 0.047 0.000 0.988 142 E CA 1.122 57.552 56.400 0.051 0.000 0.804 142 E CB -0.073 29.651 29.700 0.040 0.000 0.745 142 E HN 0.337 nan 8.360 nan 0.000 0.458 143 E N 0.701 120.927 120.200 0.043 0.000 2.051 143 E HA -0.219 4.128 4.350 -0.005 0.000 0.192 143 E C 2.060 178.713 176.600 0.087 0.000 0.991 143 E CA 1.099 57.526 56.400 0.045 0.000 0.799 143 E CB -0.073 29.647 29.700 0.033 0.000 0.748 143 E HN 0.221 nan 8.360 nan 0.000 0.449 144 A N 1.205 124.093 122.820 0.114 0.000 1.902 144 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 144 A C 2.168 179.887 177.584 0.225 0.000 1.181 144 A CA 1.463 53.627 52.037 0.212 0.000 0.623 144 A CB -0.456 18.599 19.000 0.093 0.000 0.818 144 A HN 0.187 nan 8.150 nan 0.000 0.443 145 R N -0.529 120.045 120.500 0.124 0.000 2.148 145 R HA -0.079 4.258 4.340 -0.005 0.000 0.227 145 R C 1.051 177.401 176.300 0.083 0.000 1.103 145 R CA 1.209 57.372 56.100 0.105 0.000 0.983 145 R CB -0.255 30.089 30.300 0.073 0.000 0.874 145 R HN 0.447 nan 8.270 nan 0.000 0.451 146 D N 0.179 120.615 120.400 0.060 0.000 2.277 146 D HA -0.025 4.612 4.640 -0.005 0.000 0.208 146 D C 1.381 177.669 176.300 -0.019 0.000 0.962 146 D CA 0.934 54.946 54.000 0.020 0.000 0.865 146 D CB 0.253 41.057 40.800 0.007 0.000 0.939 146 D HN 0.229 nan 8.370 nan 0.000 0.510 147 A N -1.091 121.710 122.820 -0.032 0.000 2.197 147 A HA 0.158 4.475 4.320 -0.005 0.000 0.210 147 A C 0.097 177.394 177.584 -0.480 0.000 1.180 147 A CA 0.219 52.103 52.037 -0.254 0.000 0.846 147 A CB 0.211 19.013 19.000 -0.330 0.000 0.884 147 A HN 0.093 nan 8.150 nan 0.000 0.487 148 Y N -0.334 119.990 120.300 0.038 0.000 2.605 148 Y HA 0.438 4.985 4.550 -0.006 0.000 0.343 148 Y C -0.020 175.905 175.900 0.043 0.000 1.036 148 Y CA -1.164 56.968 58.100 0.052 0.000 1.065 148 Y CB 0.970 39.468 38.460 0.063 0.000 1.288 148 Y HN 0.087 nan 8.280 nan 0.000 0.481 149 E N 1.312 121.637 120.200 0.209 0.000 2.360 149 E HA -0.030 4.317 4.350 -0.005 0.000 0.269 149 E C -0.285 176.389 176.600 0.123 0.000 1.022 149 E CA -0.055 56.423 56.400 0.130 0.000 0.887 149 E CB 0.734 30.502 29.700 0.113 0.000 0.990 149 E HN 0.635 nan 8.360 nan 0.000 0.426 150 D N 2.476 122.929 120.400 0.088 0.000 2.182 150 D HA -0.156 4.482 4.640 -0.005 0.000 0.201 150 D C 0.824 177.164 176.300 0.068 0.000 0.986 150 D CA 1.151 55.196 54.000 0.075 0.000 0.847 150 D CB 0.034 40.868 40.800 0.056 0.000 0.942 150 D HN 0.404 nan 8.370 nan 0.000 0.467 151 D N 0.104 120.545 120.400 0.068 0.000 2.310 151 D HA -0.060 4.577 4.640 -0.005 0.000 0.212 151 D C 1.993 178.334 176.300 0.067 0.000 0.965 151 D CA 0.287 54.324 54.000 0.062 0.000 0.879 151 D CB -0.068 40.768 40.800 0.060 0.000 0.921 151 D HN 0.481 nan 8.370 nan 0.000 0.510 152 I N -2.766 117.853 120.570 0.082 0.000 3.956 152 I HA 0.138 4.305 4.170 -0.005 0.000 0.333 152 I C -0.089 176.051 176.117 0.039 0.000 1.302 152 I CA -0.166 61.180 61.300 0.077 0.000 1.122 152 I CB 0.503 38.569 38.000 0.111 0.000 1.013 152 I HN -0.370 nan 8.210 nan 0.000 0.405 153 V N 3.285 123.222 119.914 0.038 0.000 2.383 153 V HA 0.363 4.480 4.120 -0.005 0.000 0.275 153 V C -0.376 175.724 176.094 0.010 0.000 1.036 153 V CA -0.460 61.846 62.300 0.010 0.000 0.889 153 V CB 1.455 33.299 31.823 0.035 0.000 0.985 153 V HN 0.275 nan 8.190 nan 0.000 0.459 154 L N 6.932 128.149 121.223 -0.011 0.000 2.333 154 L HA 0.698 5.035 4.340 -0.005 0.000 0.280 154 L C -0.513 176.352 176.870 -0.009 0.000 1.004 154 L CA 0.056 54.893 54.840 -0.004 0.000 0.820 154 L CB 1.844 43.896 42.059 -0.011 0.000 1.247 154 L HN 0.428 nan 8.230 nan 0.000 0.416 155 V N 5.593 125.517 119.914 0.016 0.000 2.459 155 V HA 0.741 4.858 4.120 -0.005 0.000 0.295 155 V C -0.353 175.771 176.094 0.049 0.000 1.029 155 V CA -0.735 61.586 62.300 0.034 0.000 0.874 155 V CB 1.663 33.541 31.823 0.091 0.000 0.985 155 V HN 0.663 nan 8.190 nan 0.000 0.438 156 R N 2.218 122.746 120.500 0.046 0.000 2.564 156 R HA 0.439 4.777 4.340 -0.005 0.000 0.284 156 R C -0.811 175.530 176.300 0.068 0.000 1.031 156 R CA -0.973 55.152 56.100 0.042 0.000 0.904 156 R CB 2.257 32.561 30.300 0.007 0.000 1.199 156 R HN 0.792 nan 8.270 nan 0.000 0.443 157 E N 1.285 121.526 120.200 0.068 0.000 2.384 157 E HA 0.011 4.358 4.350 -0.005 0.000 0.266 157 E C -0.409 176.214 176.600 0.038 0.000 1.012 157 E CA 0.365 56.806 56.400 0.068 0.000 0.901 157 E CB 0.397 30.121 29.700 0.040 0.000 0.967 157 E HN 0.422 nan 8.360 nan 0.000 0.435 158 N N 3.317 122.039 118.700 0.037 0.000 2.672 158 N HA 0.181 4.918 4.740 -0.005 0.000 0.295 158 N C -0.985 174.533 175.510 0.014 0.000 1.924 158 N CA -0.134 52.925 53.050 0.015 0.000 0.851 158 N CB 0.465 38.954 38.487 0.002 0.000 1.281 158 N HN 0.376 nan 8.380 nan 0.000 0.494 159 D N -1.011 119.398 120.400 0.015 0.000 2.240 159 D HA 0.019 4.656 4.640 -0.005 0.000 0.206 159 D C 0.644 176.949 176.300 0.008 0.000 0.963 159 D CA 1.103 55.110 54.000 0.013 0.000 0.863 159 D CB 0.402 41.210 40.800 0.013 0.000 0.973 159 D HN 0.532 nan 8.370 nan 0.000 0.501 160 T N -2.190 112.367 114.554 0.005 0.000 2.930 160 T HA 0.327 4.674 4.350 -0.005 0.000 0.290 160 T C 0.827 175.525 174.700 -0.002 0.000 1.052 160 T CA -0.798 61.303 62.100 0.002 0.000 1.017 160 T CB 1.903 70.772 68.868 0.001 0.000 1.137 160 T HN -0.182 nan 8.240 nan 0.000 0.511 161 L N 0.764 121.985 121.223 -0.003 0.000 2.093 161 L HA 0.134 4.471 4.340 -0.005 0.000 0.208 161 L C 2.595 179.460 176.870 -0.009 0.000 1.085 161 L CA 2.025 56.860 54.840 -0.007 0.000 0.755 161 L CB -0.984 41.071 42.059 -0.006 0.000 0.904 161 L HN 0.989 nan 8.230 nan 0.000 0.435 162 E N -0.978 119.218 120.200 -0.006 0.000 2.085 162 E HA -0.292 4.055 4.350 -0.005 0.000 0.194 162 E C 2.055 178.650 176.600 -0.008 0.000 0.994 162 E CA 1.556 57.952 56.400 -0.007 0.000 0.801 162 E CB -0.125 29.572 29.700 -0.004 0.000 0.743 162 E HN 0.678 nan 8.360 nan 0.000 0.453 163 Q N 0.058 119.854 119.800 -0.006 0.000 2.050 163 Q HA -0.189 4.148 4.340 -0.005 0.000 0.202 163 Q C 2.314 178.307 176.000 -0.012 0.000 0.980 163 Q CA 1.769 57.569 55.803 -0.006 0.000 0.840 163 Q CB -0.212 28.526 28.738 -0.001 0.000 0.898 163 Q HN 0.424 nan 8.270 nan 0.000 0.424 164 M N 0.231 119.822 119.600 -0.014 0.000 2.080 164 M HA -0.217 4.260 4.480 -0.005 0.000 0.260 164 M C 2.089 178.372 176.300 -0.029 0.000 1.068 164 M CA 1.898 57.184 55.300 -0.024 0.000 1.109 164 M CB -0.180 32.405 32.600 -0.025 0.000 1.342 164 M HN 0.258 nan 8.290 nan 0.000 0.405 165 A N 0.038 122.843 122.820 -0.024 0.000 1.933 165 A HA -0.033 4.284 4.320 -0.005 0.000 0.218 165 A C 2.276 179.845 177.584 -0.025 0.000 1.175 165 A CA 1.868 53.889 52.037 -0.026 0.000 0.628 165 A CB -1.065 17.924 19.000 -0.020 0.000 0.814 165 A HN 0.674 nan 8.150 nan 0.000 0.444 166 A N -1.096 121.713 122.820 -0.019 0.000 1.930 166 A HA -0.052 4.265 4.320 -0.005 0.000 0.217 166 A C 2.283 179.856 177.584 -0.020 0.000 1.175 166 A CA 2.186 54.213 52.037 -0.016 0.000 0.627 166 A CB -1.171 17.823 19.000 -0.010 0.000 0.815 166 A HN 0.416 nan 8.150 nan 0.000 0.443 167 T N -0.264 114.276 114.554 -0.023 0.000 2.746 167 T HA -0.119 4.228 4.350 -0.005 0.000 0.267 167 T C 1.858 176.532 174.700 -0.043 0.000 1.039 167 T CA 1.609 63.692 62.100 -0.029 0.000 1.142 167 T CB -0.401 68.449 68.868 -0.030 0.000 0.866 167 T HN 0.154 nan 8.240 nan 0.000 0.444 168 V N 1.657 121.540 119.914 -0.052 0.000 2.490 168 V HA -0.157 3.960 4.120 -0.005 0.000 0.250 168 V C 2.521 178.579 176.094 -0.059 0.000 1.061 168 V CA 1.537 63.795 62.300 -0.071 0.000 1.064 168 V CB -0.556 31.220 31.823 -0.079 0.000 0.670 168 V HN 0.554 nan 8.190 nan 0.000 0.461 169 E N -0.090 120.087 120.200 -0.039 0.000 2.072 169 E HA -0.274 4.073 4.350 -0.005 0.000 0.191 169 E C 2.233 178.819 176.600 -0.022 0.000 0.985 169 E CA 1.422 57.806 56.400 -0.028 0.000 0.801 169 E CB -0.074 29.615 29.700 -0.019 0.000 0.750 169 E HN 0.626 nan 8.360 nan 0.000 0.452 170 E N 1.323 121.510 120.200 -0.021 0.000 2.077 170 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 170 E C 1.931 178.521 176.600 -0.016 0.000 0.989 170 E CA 0.951 57.343 56.400 -0.014 0.000 0.800 170 E CB -0.206 29.487 29.700 -0.011 0.000 0.746 170 E HN 0.215 nan 8.360 nan 0.000 0.452 171 I N 0.239 120.789 120.570 -0.034 0.000 2.179 171 I HA -0.283 3.884 4.170 -0.005 0.000 0.242 171 I C 2.782 178.880 176.117 -0.033 0.000 1.088 171 I CA 1.383 62.658 61.300 -0.043 0.000 1.357 171 I CB -0.368 37.578 38.000 -0.089 0.000 1.051 171 I HN 0.141 nan 8.210 nan 0.000 0.409 172 R N 1.173 121.648 120.500 -0.041 0.000 2.091 172 R HA -0.231 4.106 4.340 -0.005 0.000 0.238 172 R C 2.119 178.423 176.300 0.007 0.000 1.136 172 R CA 1.978 58.067 56.100 -0.018 0.000 0.959 172 R CB -0.159 30.129 30.300 -0.021 0.000 0.856 172 R HN 0.428 nan 8.270 nan 0.000 0.437 173 E N -0.317 119.885 120.200 0.002 0.000 2.077 173 E HA -0.185 4.162 4.350 -0.005 0.000 0.193 173 E C 2.252 178.863 176.600 0.018 0.000 0.989 173 E CA 1.267 57.673 56.400 0.010 0.000 0.800 173 E CB -0.024 29.680 29.700 0.006 0.000 0.746 173 E HN 0.352 nan 8.360 nan 0.000 0.452 174 R N 0.343 120.855 120.500 0.020 0.000 2.092 174 R HA -0.086 4.251 4.340 -0.005 0.000 0.231 174 R C 2.416 178.743 176.300 0.045 0.000 1.119 174 R CA 0.931 57.050 56.100 0.031 0.000 0.970 174 R CB -0.279 30.041 30.300 0.033 0.000 0.864 174 R HN 0.061 nan 8.270 nan 0.000 0.440 175 V N 1.167 121.113 119.914 0.054 0.000 2.358 175 V HA -0.222 3.895 4.120 -0.005 0.000 0.246 175 V C 2.283 178.412 176.094 0.058 0.000 1.047 175 V CA 1.958 64.310 62.300 0.086 0.000 1.035 175 V CB -0.395 31.514 31.823 0.143 0.000 0.658 175 V HN 0.266 nan 8.190 nan 0.000 0.452 176 E N 0.434 120.660 120.200 0.043 0.000 2.110 176 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 176 E C 2.019 178.630 176.600 0.018 0.000 0.988 176 E CA 1.623 58.040 56.400 0.029 0.000 0.804 176 E CB -0.457 29.256 29.700 0.023 0.000 0.745 176 E HN 0.351 nan 8.360 nan 0.000 0.458 177 V N 0.736 120.663 119.914 0.021 0.000 2.261 177 V HA -0.275 3.842 4.120 -0.005 0.000 0.246 177 V C 2.541 178.642 176.094 0.012 0.000 1.047 177 V CA 1.939 64.249 62.300 0.017 0.000 1.015 177 V CB -0.585 31.251 31.823 0.022 0.000 0.642 177 V HN 0.303 nan 8.190 nan 0.000 0.446 178 L N -0.870 120.361 121.223 0.014 0.000 2.079 178 L HA -0.166 4.171 4.340 -0.005 0.000 0.210 178 L C 1.579 178.428 176.870 -0.035 0.000 1.081 178 L CA 1.348 56.181 54.840 -0.011 0.000 0.752 178 L CB -0.514 41.535 42.059 -0.016 0.000 0.896 178 L HN 0.265 nan 8.230 nan 0.000 0.433 179 K N 0.000 120.387 120.400 -0.021 0.000 2.780 179 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 179 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 179 K CB 0.000 32.491 32.500 -0.015 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543