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 3bem_1_B DATA FIRST_RESID -3 DATA SEQUENCE HHHHXAEFTH LVNERRSASN FLSGHPITKE DLNEXFELVA LAPSAFNLQH DATA SEQUENCE TKYVTVLDQD VKEKLKQAAN GQYKVVSSSA VLLVLGDKQA YQQAADIYEG DATA SEQUENCE LKVLGILNKQ EYDHXVQDTV SFYENRGEQF KRDEAIRNAS LSAXXFXLSA DATA SEQUENCE AAAGWDTCPX IGFDAEAVKR ILNIDDQFEV VXXITIGKEK TESRRPRGYR DATA SEQUENCE KPVNEFVEY 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -3 H C 0.000 175.198 175.328 -0.217 0.000 0.993 -3 H CA 0.000 55.972 56.048 -0.127 0.000 1.023 -3 H CB 0.000 29.735 29.762 -0.044 0.000 1.292 -2 H N -2.255 116.647 119.070 -0.279 0.000 2.615 -2 H HA 0.450 5.005 4.556 -0.002 0.000 0.275 -2 H C 1.739 176.978 175.328 -0.148 0.000 0.981 -2 H CA 2.077 58.029 56.048 -0.161 0.000 1.252 -2 H CB -0.251 29.450 29.762 -0.101 0.000 1.447 -2 H HN 1.343 nan 8.280 nan 0.000 0.498 -1 H N -0.058 118.882 119.070 -0.217 0.000 2.581 -1 H HA 0.376 4.931 4.556 -0.002 0.000 0.275 -1 H C 0.319 175.654 175.328 0.012 0.000 1.126 -1 H CA -0.086 55.917 56.048 -0.075 0.000 1.097 -1 H CB -0.520 29.232 29.762 -0.018 0.000 1.626 -1 H HN 0.692 nan 8.280 nan 0.000 0.565 3 E N -0.283 120.050 120.200 0.221 0.000 2.051 3 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 3 E C 1.631 178.372 176.600 0.235 0.000 0.991 3 E CA 1.640 58.195 56.400 0.260 0.000 0.799 3 E CB -0.297 29.542 29.700 0.232 0.000 0.748 3 E HN 0.613 nan 8.360 nan 0.000 0.449 4 F N 1.918 121.917 119.950 0.082 0.000 2.186 4 F HA -0.156 4.370 4.527 -0.001 0.000 0.299 4 F C 2.366 178.184 175.800 0.030 0.000 1.090 4 F CA 1.460 59.490 58.000 0.050 0.000 1.307 4 F CB -0.448 38.575 39.000 0.039 0.000 1.019 4 F HN -0.087 nan 8.300 nan 0.000 0.489 5 T N -0.470 114.045 114.554 -0.065 0.000 2.746 5 T HA -0.205 4.144 4.350 -0.002 0.000 0.267 5 T C 1.845 176.410 174.700 -0.226 0.000 1.039 5 T CA 1.727 63.708 62.100 -0.198 0.000 1.142 5 T CB -0.485 68.281 68.868 -0.169 0.000 0.866 5 T HN 0.364 nan 8.240 nan 0.000 0.444 6 H N 0.473 119.496 119.070 -0.078 0.000 2.319 6 H HA -0.024 4.531 4.556 -0.002 0.000 0.299 6 H C 2.347 177.606 175.328 -0.115 0.000 1.092 6 H CA 1.292 57.296 56.048 -0.072 0.000 1.302 6 H CB -0.722 29.022 29.762 -0.031 0.000 1.373 6 H HN 0.187 nan 8.280 nan 0.000 0.497 7 L N 0.617 121.826 121.223 -0.024 0.000 1.989 7 L HA -0.157 4.182 4.340 -0.002 0.000 0.211 7 L C 2.514 179.267 176.870 -0.195 0.000 1.071 7 L CA 1.229 56.008 54.840 -0.102 0.000 0.749 7 L CB -0.725 41.272 42.059 -0.105 0.000 0.890 7 L HN -0.025 nan 8.230 nan 0.000 0.431 8 V N 0.125 119.811 119.914 -0.381 0.000 2.343 8 V HA -0.284 3.835 4.120 -0.002 0.000 0.247 8 V C 2.389 178.380 176.094 -0.171 0.000 1.051 8 V CA 1.994 64.091 62.300 -0.339 0.000 1.036 8 V CB -0.922 30.607 31.823 -0.490 0.000 0.654 8 V HN 0.538 nan 8.190 nan 0.000 0.451 9 N N 0.086 118.703 118.700 -0.139 0.000 2.223 9 N HA -0.144 4.595 4.740 -0.002 0.000 0.185 9 N C 1.862 177.345 175.510 -0.045 0.000 1.016 9 N CA 1.516 54.522 53.050 -0.074 0.000 0.863 9 N CB -0.003 38.450 38.487 -0.057 0.000 0.983 9 N HN 0.502 nan 8.380 nan 0.000 0.429 10 E N 0.288 120.465 120.200 -0.039 0.000 2.371 10 E HA 0.005 4.354 4.350 -0.002 0.000 0.194 10 E C 0.909 177.491 176.600 -0.031 0.000 1.012 10 E CA -0.119 56.266 56.400 -0.026 0.000 0.860 10 E CB 0.146 29.836 29.700 -0.017 0.000 0.811 10 E HN 0.295 nan 8.360 nan 0.000 0.502 11 R N 1.804 122.279 120.500 -0.043 0.000 2.370 11 R HA 0.102 4.441 4.340 -0.002 0.000 0.309 11 R C -0.523 175.765 176.300 -0.019 0.000 1.059 11 R CA 0.120 56.203 56.100 -0.027 0.000 0.981 11 R CB 0.227 30.506 30.300 -0.035 0.000 0.972 11 R HN -0.010 nan 8.270 nan 0.000 0.437 12 R N 2.213 122.709 120.500 -0.007 0.000 2.621 12 R HA 0.233 4.572 4.340 -0.002 0.000 0.292 12 R C -0.747 175.556 176.300 0.004 0.000 0.969 12 R CA -0.826 55.269 56.100 -0.009 0.000 0.887 12 R CB 2.286 32.574 30.300 -0.020 0.000 1.180 12 R HN 0.572 nan 8.270 nan 0.000 0.450 13 S N 1.552 117.255 115.700 0.005 0.000 2.488 13 S HA 0.235 4.704 4.470 -0.002 0.000 0.278 13 S C 0.269 174.853 174.600 -0.028 0.000 1.259 13 S CA -0.404 57.807 58.200 0.018 0.000 1.061 13 S CB 0.736 63.950 63.200 0.024 0.000 0.910 13 S HN 0.610 nan 8.310 nan 0.000 0.491 14 A N 3.466 126.252 122.820 -0.057 0.000 2.477 14 A HA 0.303 4.622 4.320 -0.002 0.000 0.246 14 A C 1.189 178.610 177.584 -0.271 0.000 1.078 14 A CA -0.391 51.498 52.037 -0.246 0.000 0.770 14 A CB 0.169 18.826 19.000 -0.572 0.000 1.011 14 A HN 0.761 nan 8.150 nan 0.000 0.494 15 S N 1.574 117.126 115.700 -0.245 0.000 2.470 15 S HA 0.094 4.563 4.470 -0.002 0.000 0.222 15 S C 0.586 175.060 174.600 -0.210 0.000 1.024 15 S CA 0.322 58.422 58.200 -0.167 0.000 0.931 15 S CB -0.120 63.026 63.200 -0.090 0.000 0.791 15 S HN 0.821 nan 8.310 nan 0.000 0.513 16 N N -0.254 118.239 118.700 -0.346 0.000 2.405 16 N HA 0.384 5.123 4.740 -0.002 0.000 0.274 16 N C -1.897 173.366 175.510 -0.411 0.000 1.170 16 N CA -0.344 52.562 53.050 -0.241 0.000 0.848 16 N CB 1.519 39.976 38.487 -0.050 0.000 1.629 16 N HN 0.005 nan 8.380 nan 0.000 0.481 17 F N 0.641 120.636 119.950 0.074 0.000 2.538 17 F HA 0.565 5.092 4.527 -0.001 0.000 0.325 17 F C 0.406 176.258 175.800 0.087 0.000 1.066 17 F CA -0.708 57.330 58.000 0.064 0.000 0.946 17 F CB 1.289 40.324 39.000 0.058 0.000 1.199 17 F HN 0.078 nan 8.300 nan 0.000 0.473 18 L N 1.337 122.740 121.223 0.300 0.000 2.325 18 L HA 0.457 4.796 4.340 -0.002 0.000 0.279 18 L C 0.116 177.174 176.870 0.314 0.000 1.054 18 L CA -0.566 54.427 54.840 0.256 0.000 0.804 18 L CB 1.497 43.682 42.059 0.211 0.000 1.200 18 L HN 0.589 nan 8.230 nan 0.000 0.436 19 S N 0.676 116.518 115.700 0.237 0.000 2.603 19 S HA 0.446 4.915 4.470 -0.002 0.000 0.268 19 S C 0.865 175.541 174.600 0.125 0.000 1.317 19 S CA 0.300 58.601 58.200 0.169 0.000 1.012 19 S CB 1.256 64.523 63.200 0.112 0.000 0.926 19 S HN 1.028 nan 8.310 nan 0.000 0.539 20 G N 1.140 109.944 108.800 0.008 0.000 2.132 20 G HA2 -0.171 3.788 3.960 -0.002 0.000 0.234 20 G HA3 -0.171 3.788 3.960 -0.002 0.000 0.234 20 G C -0.177 174.446 174.900 -0.460 0.000 0.989 20 G CA -0.265 44.719 45.100 -0.193 0.000 0.676 20 G HN 0.789 nan 8.290 nan 0.000 0.522 21 H N 0.533 119.653 119.070 0.084 0.000 2.386 21 H HA 0.246 4.801 4.556 -0.002 0.000 0.232 21 H C -2.383 173.079 175.328 0.223 0.000 1.416 21 H CA -1.013 55.110 56.048 0.124 0.000 1.285 21 H CB 1.153 30.976 29.762 0.102 0.000 1.625 21 H HN 0.335 nan 8.280 nan 0.000 0.521 22 P HA 0.084 nan 4.420 nan 0.000 0.269 22 P C 0.342 177.792 177.300 0.249 0.000 1.209 22 P CA 0.018 63.213 63.100 0.158 0.000 0.776 22 P CB 1.706 33.452 31.700 0.077 0.000 0.876 23 I N 1.923 122.538 120.570 0.075 0.000 2.493 23 I HA 0.334 4.503 4.170 -0.002 0.000 0.298 23 I C 0.349 176.417 176.117 -0.082 0.000 0.998 23 I CA -0.435 60.804 61.300 -0.100 0.000 1.137 23 I CB 1.948 39.599 38.000 -0.582 0.000 1.310 23 I HN 0.409 nan 8.210 nan 0.000 0.445 24 T N 2.280 116.800 114.554 -0.056 0.000 2.952 24 T HA 0.403 4.752 4.350 -0.002 0.000 0.286 24 T C 0.834 175.503 174.700 -0.052 0.000 1.024 24 T CA -0.756 61.326 62.100 -0.030 0.000 1.029 24 T CB 1.773 70.648 68.868 0.012 0.000 1.094 24 T HN 0.626 nan 8.240 nan 0.000 0.515 25 K N 0.238 120.624 120.400 -0.024 0.000 2.152 25 K HA -0.181 4.138 4.320 -0.002 0.000 0.206 25 K C 2.141 178.745 176.600 0.006 0.000 1.048 25 K CA 1.842 58.127 56.287 -0.003 0.000 0.933 25 K CB -0.119 32.383 32.500 0.004 0.000 0.721 25 K HN 0.846 nan 8.250 nan 0.000 0.447 26 E N 1.200 121.402 120.200 0.004 0.000 2.072 26 E HA -0.194 4.155 4.350 -0.002 0.000 0.191 26 E C 1.388 177.987 176.600 -0.003 0.000 0.985 26 E CA 1.345 57.752 56.400 0.011 0.000 0.801 26 E CB 0.139 29.850 29.700 0.018 0.000 0.750 26 E HN 0.175 nan 8.360 nan 0.000 0.452 27 D N 0.511 120.900 120.400 -0.018 0.000 2.116 27 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 27 D C 2.089 178.300 176.300 -0.149 0.000 0.998 27 D CA 1.128 55.097 54.000 -0.051 0.000 0.836 27 D CB -0.183 40.559 40.800 -0.096 0.000 0.951 27 D HN 0.289 nan 8.370 nan 0.000 0.449 28 L N 0.758 121.880 121.223 -0.168 0.000 2.072 28 L HA -0.103 4.236 4.340 -0.002 0.000 0.205 28 L C 2.112 178.909 176.870 -0.122 0.000 1.079 28 L CA 0.654 55.354 54.840 -0.234 0.000 0.752 28 L CB -0.298 41.691 42.059 -0.116 0.000 0.906 28 L HN -0.070 nan 8.230 nan 0.000 0.436 29 N N 0.014 118.754 118.700 0.065 0.000 2.149 29 N HA -0.164 4.575 4.740 -0.002 0.000 0.188 29 N C 0.941 176.491 175.510 0.067 0.000 1.019 29 N CA 0.595 53.736 53.050 0.152 0.000 0.857 29 N CB -0.185 38.360 38.487 0.098 0.000 0.997 29 N HN 0.439 nan 8.380 nan 0.000 0.426 33 E N 1.306 121.595 120.200 0.148 0.000 2.110 33 E HA -0.070 4.279 4.350 -0.002 0.000 0.193 33 E C 2.176 178.818 176.600 0.071 0.000 0.988 33 E CA 1.274 57.728 56.400 0.090 0.000 0.804 33 E CB -0.122 29.610 29.700 0.055 0.000 0.745 33 E HN 0.399 nan 8.360 nan 0.000 0.458 34 L N 0.186 121.438 121.223 0.048 0.000 2.072 34 L HA -0.113 4.226 4.340 -0.002 0.000 0.205 34 L C 2.556 179.470 176.870 0.075 0.000 1.079 34 L CA 0.517 55.379 54.840 0.037 0.000 0.752 34 L CB -0.518 41.538 42.059 -0.004 0.000 0.906 34 L HN -0.041 nan 8.230 nan 0.000 0.436 35 V N 0.657 120.642 119.914 0.117 0.000 2.380 35 V HA -0.345 3.774 4.120 -0.002 0.000 0.251 35 V C 2.792 178.993 176.094 0.178 0.000 1.063 35 V CA 1.866 64.280 62.300 0.191 0.000 1.055 35 V CB -1.002 31.001 31.823 0.300 0.000 0.657 35 V HN 0.509 nan 8.190 nan 0.000 0.455 36 A N -0.434 122.476 122.820 0.151 0.000 2.024 36 A HA -0.103 4.216 4.320 -0.002 0.000 0.220 36 A C 2.000 179.644 177.584 0.100 0.000 1.164 36 A CA 1.496 53.606 52.037 0.121 0.000 0.643 36 A CB -0.455 18.602 19.000 0.095 0.000 0.806 36 A HN 0.575 nan 8.150 nan 0.000 0.451 37 L N -0.525 120.749 121.223 0.086 0.000 2.611 37 L HA 0.232 4.571 4.340 -0.002 0.000 0.229 37 L C 1.254 178.164 176.870 0.067 0.000 1.137 37 L CA -0.213 54.666 54.840 0.065 0.000 0.901 37 L CB -0.546 41.539 42.059 0.043 0.000 1.098 37 L HN 0.361 nan 8.230 nan 0.000 0.456 38 A N 1.620 124.496 122.820 0.092 0.000 2.466 38 A HA 0.362 4.681 4.320 -0.002 0.000 0.238 38 A C -1.889 175.747 177.584 0.086 0.000 1.074 38 A CA -0.755 51.337 52.037 0.092 0.000 0.774 38 A CB -0.476 18.601 19.000 0.129 0.000 1.015 38 A HN 0.030 nan 8.150 nan 0.000 0.498 39 P HA 0.351 nan 4.420 nan 0.000 0.274 39 P C -0.598 176.759 177.300 0.094 0.000 1.231 39 P CA -0.072 63.068 63.100 0.067 0.000 0.790 39 P CB 1.194 32.918 31.700 0.039 0.000 0.951 40 S N -0.184 115.588 115.700 0.119 0.000 2.541 40 S HA 0.658 5.127 4.470 -0.002 0.000 0.271 40 S C -0.549 174.177 174.600 0.210 0.000 1.133 40 S CA -0.980 57.333 58.200 0.188 0.000 0.876 40 S CB 1.258 64.642 63.200 0.308 0.000 1.105 40 S HN 0.611 nan 8.310 nan 0.000 0.470 41 A N 1.655 124.637 122.820 0.270 0.000 2.548 41 A HA 0.521 4.840 4.320 -0.002 0.000 0.247 41 A C 0.373 178.216 177.584 0.430 0.000 1.067 41 A CA -0.006 52.167 52.037 0.226 0.000 0.757 41 A CB -1.387 17.842 19.000 0.382 0.000 0.996 41 A HN 1.624 nan 8.150 nan 0.000 0.504 42 F N 0.365 120.422 119.950 0.179 0.000 3.048 42 F HA -0.286 4.240 4.527 -0.002 0.000 0.287 42 F C 1.009 176.951 175.800 0.237 0.000 0.796 42 F CA 1.120 59.234 58.000 0.190 0.000 1.111 42 F CB -2.238 36.914 39.000 0.255 0.000 1.320 42 F HN 0.911 nan 8.300 nan 0.000 0.430 43 N N -0.209 118.663 118.700 0.287 0.000 2.714 43 N HA -0.243 4.496 4.740 -0.002 0.000 0.250 43 N C 0.623 176.251 175.510 0.197 0.000 1.117 43 N CA 1.215 54.407 53.050 0.237 0.000 0.719 43 N CB -1.158 37.468 38.487 0.232 0.000 1.081 43 N HN 0.643 nan 8.380 nan 0.000 0.557 44 L N -0.115 121.197 121.223 0.149 0.000 2.376 44 L HA 0.012 4.351 4.340 -0.002 0.000 0.219 44 L C 0.812 177.563 176.870 -0.198 0.000 1.133 44 L CA 0.723 55.479 54.840 -0.140 0.000 0.816 44 L CB -0.239 41.568 42.059 -0.419 0.000 0.933 44 L HN 0.365 nan 8.230 nan 0.000 0.449 45 Q N -0.538 119.278 119.800 0.026 0.000 2.453 45 Q HA -0.255 4.084 4.340 -0.002 0.000 0.330 45 Q C 0.531 176.567 176.000 0.060 0.000 1.417 45 Q CA 0.252 56.113 55.803 0.096 0.000 0.902 45 Q CB -1.380 27.394 28.738 0.061 0.000 1.154 45 Q HN 0.540 nan 8.270 nan 0.000 0.395 46 H N -1.400 117.708 119.070 0.063 0.000 2.489 46 H HA -0.019 4.536 4.556 -0.001 0.000 0.293 46 H C 0.665 176.026 175.328 0.054 0.000 1.066 46 H CA 1.561 57.641 56.048 0.052 0.000 1.305 46 H CB 0.306 30.107 29.762 0.064 0.000 1.386 46 H HN 0.261 nan 8.280 nan 0.000 0.551 47 T N 2.026 116.679 114.554 0.164 0.000 2.817 47 T HA 0.367 4.716 4.350 -0.002 0.000 0.293 47 T C 0.230 174.913 174.700 -0.028 0.000 0.964 47 T CA -0.668 61.449 62.100 0.029 0.000 1.085 47 T CB 1.553 70.422 68.868 0.001 0.000 0.921 47 T HN 0.156 nan 8.240 nan 0.000 0.502 48 K N 1.854 122.157 120.400 -0.162 0.000 2.328 48 K HA 0.503 4.822 4.320 -0.002 0.000 0.246 48 K C -1.467 174.885 176.600 -0.414 0.000 0.955 48 K CA -0.855 55.301 56.287 -0.219 0.000 0.817 48 K CB 2.026 34.355 32.500 -0.284 0.000 1.208 48 K HN 0.520 nan 8.250 nan 0.000 0.432 49 Y N 0.109 120.238 120.300 -0.285 0.000 2.341 49 Y HA 0.290 4.839 4.550 -0.002 0.000 0.338 49 Y C -0.225 175.494 175.900 -0.300 0.000 0.965 49 Y CA -0.972 56.952 58.100 -0.293 0.000 1.108 49 Y CB 1.809 40.051 38.460 -0.363 0.000 1.180 49 Y HN 0.112 nan 8.280 nan 0.000 0.458 50 V N 3.517 123.354 119.914 -0.129 0.000 2.350 50 V HA 0.353 4.472 4.120 -0.002 0.000 0.276 50 V C -0.275 175.763 176.094 -0.094 0.000 1.028 50 V CA -0.563 61.654 62.300 -0.140 0.000 0.860 50 V CB 1.241 32.962 31.823 -0.171 0.000 0.990 50 V HN 0.825 nan 8.190 nan 0.000 0.453 51 T N 4.942 119.449 114.554 -0.079 0.000 2.770 51 T HA 0.441 4.790 4.350 -0.002 0.000 0.297 51 T C -0.197 174.461 174.700 -0.070 0.000 0.997 51 T CA -0.325 61.744 62.100 -0.052 0.000 0.949 51 T CB 1.223 70.098 68.868 0.011 0.000 0.941 51 T HN 0.321 nan 8.240 nan 0.000 0.457 52 V N 5.833 125.696 119.914 -0.085 0.000 2.333 52 V HA 0.295 4.414 4.120 -0.002 0.000 0.274 52 V C 0.814 176.856 176.094 -0.086 0.000 1.028 52 V CA -0.365 61.884 62.300 -0.085 0.000 0.851 52 V CB 0.878 32.646 31.823 -0.092 0.000 1.000 52 V HN 0.866 nan 8.190 nan 0.000 0.456 53 L N 1.765 122.944 121.223 -0.073 0.000 2.515 53 L HA 0.277 4.616 4.340 -0.002 0.000 0.223 53 L C 1.192 178.027 176.870 -0.057 0.000 1.079 53 L CA 0.187 54.985 54.840 -0.070 0.000 0.857 53 L CB 0.222 42.245 42.059 -0.060 0.000 1.050 53 L HN 0.623 nan 8.230 nan 0.000 0.476 54 D N 1.085 121.454 120.400 -0.052 0.000 2.382 54 D HA -0.095 4.544 4.640 -0.002 0.000 0.259 54 D C 0.777 177.052 176.300 -0.042 0.000 1.224 54 D CA 0.185 54.160 54.000 -0.041 0.000 0.894 54 D CB 1.636 42.414 40.800 -0.038 0.000 1.127 54 D HN 0.021 nan 8.370 nan 0.000 0.487 55 Q N 3.298 123.078 119.800 -0.033 0.000 2.167 55 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 55 Q C 1.251 177.236 176.000 -0.025 0.000 0.970 55 Q CA 1.655 57.440 55.803 -0.031 0.000 0.855 55 Q CB -0.057 28.669 28.738 -0.020 0.000 0.911 55 Q HN 0.631 nan 8.270 nan 0.000 0.438 56 D N -1.465 118.924 120.400 -0.019 0.000 2.117 56 D HA -0.121 4.518 4.640 -0.002 0.000 0.197 56 D C 1.605 177.893 176.300 -0.019 0.000 0.987 56 D CA 1.311 55.302 54.000 -0.014 0.000 0.829 56 D CB 0.095 40.888 40.800 -0.011 0.000 0.961 56 D HN 0.179 nan 8.370 nan 0.000 0.460 57 V N 0.294 120.191 119.914 -0.028 0.000 2.343 57 V HA -0.206 3.913 4.120 -0.002 0.000 0.247 57 V C 2.348 178.417 176.094 -0.041 0.000 1.051 57 V CA 1.725 64.004 62.300 -0.035 0.000 1.036 57 V CB -0.468 31.329 31.823 -0.043 0.000 0.654 57 V HN 0.188 nan 8.190 nan 0.000 0.451 58 K N 0.081 120.452 120.400 -0.048 0.000 2.057 58 K HA -0.200 4.120 4.320 -0.002 0.000 0.207 58 K C 2.165 178.739 176.600 -0.043 0.000 1.049 58 K CA 1.748 57.999 56.287 -0.059 0.000 0.931 58 K CB -0.238 32.217 32.500 -0.076 0.000 0.714 58 K HN 0.540 nan 8.250 nan 0.000 0.440 59 E N 0.893 121.076 120.200 -0.029 0.000 2.070 59 E HA -0.219 4.130 4.350 -0.002 0.000 0.197 59 E C 1.775 178.376 176.600 0.003 0.000 1.004 59 E CA 1.449 57.845 56.400 -0.006 0.000 0.805 59 E CB 0.006 29.711 29.700 0.008 0.000 0.744 59 E HN 0.230 nan 8.360 nan 0.000 0.451 60 K N 0.296 120.693 120.400 -0.005 0.000 2.283 60 K HA -0.060 4.259 4.320 -0.002 0.000 0.202 60 K C 1.899 178.498 176.600 -0.002 0.000 1.048 60 K CA 0.599 56.886 56.287 -0.001 0.000 0.948 60 K CB 0.056 32.552 32.500 -0.006 0.000 0.742 60 K HN 0.133 nan 8.250 nan 0.000 0.458 61 L N 0.647 121.862 121.223 -0.015 0.000 2.492 61 L HA -0.041 4.298 4.340 -0.002 0.000 0.223 61 L C 2.310 179.184 176.870 0.007 0.000 1.132 61 L CA 0.477 55.306 54.840 -0.017 0.000 0.850 61 L CB -0.127 41.901 42.059 -0.050 0.000 0.966 61 L HN 0.110 nan 8.230 nan 0.000 0.454 62 K N 0.556 120.966 120.400 0.016 0.000 2.032 62 K HA -0.283 4.036 4.320 -0.002 0.000 0.209 62 K C 2.419 179.054 176.600 0.059 0.000 1.048 62 K CA 2.145 58.457 56.287 0.041 0.000 0.927 62 K CB -0.059 32.476 32.500 0.058 0.000 0.712 62 K HN 0.328 nan 8.250 nan 0.000 0.441 63 Q N 0.150 119.981 119.800 0.051 0.000 2.084 63 Q HA -0.071 4.268 4.340 -0.002 0.000 0.202 63 Q C 2.113 178.150 176.000 0.062 0.000 0.978 63 Q CA 1.911 57.746 55.803 0.054 0.000 0.844 63 Q CB -0.965 27.799 28.738 0.043 0.000 0.898 63 Q HN 0.602 nan 8.270 nan 0.000 0.426 64 A N 0.439 123.295 122.820 0.061 0.000 2.015 64 A HA 0.411 4.730 4.320 -0.002 0.000 0.219 64 A C 2.236 179.904 177.584 0.139 0.000 1.163 64 A CA 1.380 53.468 52.037 0.086 0.000 0.646 64 A CB -0.350 18.689 19.000 0.065 0.000 0.806 64 A HN 1.194 nan 8.150 nan 0.000 0.448 65 A N -0.253 122.639 122.820 0.120 0.000 2.734 65 A HA 0.403 4.722 4.320 -0.002 0.000 0.279 65 A C 0.433 178.098 177.584 0.136 0.000 1.386 65 A CA -0.039 52.096 52.037 0.164 0.000 0.987 65 A CB -0.793 18.272 19.000 0.108 0.000 1.041 65 A HN 0.459 nan 8.150 nan 0.000 0.569 66 N N -0.897 117.870 118.700 0.112 0.000 2.725 66 N HA -0.218 4.521 4.740 -0.002 0.000 0.249 66 N C 0.926 176.483 175.510 0.078 0.000 1.103 66 N CA 2.057 55.156 53.050 0.082 0.000 0.707 66 N CB -1.706 36.825 38.487 0.072 0.000 1.043 66 N HN 1.467 nan 8.380 nan 0.000 0.553 67 G N -1.111 107.738 108.800 0.082 0.000 2.155 67 G HA2 -0.379 3.580 3.960 -0.002 0.000 0.257 67 G HA3 -0.379 3.580 3.960 -0.002 0.000 0.257 67 G C -0.111 174.858 174.900 0.114 0.000 0.983 67 G CA 0.547 45.700 45.100 0.089 0.000 0.676 67 G HN 0.598 nan 8.290 nan 0.000 0.528 68 Q N -0.784 119.085 119.800 0.115 0.000 2.286 68 Q HA 0.332 4.671 4.340 -0.002 0.000 0.265 68 Q C 0.946 177.040 176.000 0.157 0.000 1.080 68 Q CA -0.596 55.288 55.803 0.134 0.000 0.906 68 Q CB 0.475 29.284 28.738 0.119 0.000 1.227 68 Q HN 0.477 nan 8.270 nan 0.000 0.409 69 Y N 4.888 125.229 120.300 0.068 0.000 2.403 69 Y HA -0.240 4.310 4.550 -0.001 0.000 0.291 69 Y C 1.922 177.888 175.900 0.110 0.000 1.143 69 Y CA 1.685 59.830 58.100 0.074 0.000 1.257 69 Y CB 0.165 38.662 38.460 0.061 0.000 0.984 69 Y HN 0.558 nan 8.280 nan 0.000 0.550 70 K N 0.036 120.486 120.400 0.083 0.000 2.281 70 K HA -0.161 4.158 4.320 -0.002 0.000 0.203 70 K C 1.784 178.424 176.600 0.067 0.000 1.046 70 K CA 1.752 58.117 56.287 0.131 0.000 0.938 70 K CB -1.123 31.525 32.500 0.247 0.000 0.737 70 K HN 0.354 nan 8.250 nan 0.000 0.458 71 V N -0.999 118.909 119.914 -0.011 0.000 2.515 71 V HA -0.155 3.964 4.120 -0.002 0.000 0.250 71 V C 2.035 178.046 176.094 -0.138 0.000 1.058 71 V CA 1.258 63.526 62.300 -0.054 0.000 1.064 71 V CB -0.315 31.489 31.823 -0.031 0.000 0.675 71 V HN 0.173 nan 8.190 nan 0.000 0.461 72 V N 1.961 121.720 119.914 -0.259 0.000 2.346 72 V HA -0.124 3.995 4.120 -0.002 0.000 0.244 72 V C 3.002 178.911 176.094 -0.308 0.000 1.037 72 V CA 2.151 64.264 62.300 -0.312 0.000 1.029 72 V CB -0.494 31.083 31.823 -0.410 0.000 0.663 72 V HN 0.790 nan 8.190 nan 0.000 0.454 73 S N 0.826 116.273 115.700 -0.422 0.000 2.436 73 S HA -0.045 4.424 4.470 -0.002 0.000 0.228 73 S C 1.322 175.915 174.600 -0.012 0.000 1.014 73 S CA 0.510 58.628 58.200 -0.137 0.000 0.950 73 S CB -0.630 62.569 63.200 -0.001 0.000 0.784 73 S HN 0.686 nan 8.310 nan 0.000 0.504 74 S N 1.608 117.237 115.700 -0.119 0.000 2.559 74 S HA 0.171 4.640 4.470 -0.002 0.000 0.282 74 S C 1.008 175.436 174.600 -0.285 0.000 1.336 74 S CA -0.071 57.839 58.200 -0.484 0.000 1.037 74 S CB 0.589 63.442 63.200 -0.578 0.000 0.853 74 S HN 0.289 nan 8.310 nan 0.000 0.523 75 S N 1.620 117.137 115.700 -0.304 0.000 2.406 75 S HA 0.341 4.810 4.470 -0.002 0.000 0.228 75 S C 0.808 175.299 174.600 -0.182 0.000 1.020 75 S CA 0.675 58.791 58.200 -0.141 0.000 0.965 75 S CB -0.468 62.712 63.200 -0.033 0.000 0.798 75 S HN 1.200 nan 8.310 nan 0.000 0.488 76 A N 0.314 122.986 122.820 -0.248 0.000 2.594 76 A HA 0.668 4.987 4.320 -0.002 0.000 0.295 76 A C -1.469 175.996 177.584 -0.200 0.000 1.071 76 A CA -0.589 51.329 52.037 -0.198 0.000 0.685 76 A CB 1.288 20.173 19.000 -0.191 0.000 1.285 76 A HN 0.035 nan 8.150 nan 0.000 0.405 77 V N 1.649 121.472 119.914 -0.153 0.000 2.409 77 V HA 0.522 4.641 4.120 -0.002 0.000 0.291 77 V C -0.981 175.036 176.094 -0.128 0.000 1.020 77 V CA -0.366 61.853 62.300 -0.135 0.000 0.848 77 V CB 1.036 32.785 31.823 -0.124 0.000 0.990 77 V HN 0.678 nan 8.190 nan 0.000 0.430 78 L N 5.699 126.846 121.223 -0.125 0.000 2.317 78 L HA 0.530 4.869 4.340 -0.002 0.000 0.281 78 L C -0.389 176.403 176.870 -0.130 0.000 1.024 78 L CA -0.308 54.467 54.840 -0.109 0.000 0.810 78 L CB 1.512 43.494 42.059 -0.128 0.000 1.240 78 L HN 0.323 nan 8.230 nan 0.000 0.427 79 L N 4.132 125.266 121.223 -0.148 0.000 2.272 79 L HA 0.445 4.784 4.340 -0.002 0.000 0.289 79 L C -0.314 176.428 176.870 -0.214 0.000 1.032 79 L CA -0.444 54.272 54.840 -0.207 0.000 0.810 79 L CB 1.590 43.508 42.059 -0.234 0.000 1.205 79 L HN 0.240 nan 8.230 nan 0.000 0.422 80 V N 5.665 125.443 119.914 -0.227 0.000 2.368 80 V HA 0.363 4.482 4.120 -0.002 0.000 0.266 80 V C 0.470 176.413 176.094 -0.252 0.000 1.045 80 V CA -0.442 61.634 62.300 -0.373 0.000 0.899 80 V CB 1.290 32.946 31.823 -0.277 0.000 1.006 80 V HN 0.489 nan 8.190 nan 0.000 0.470 81 L N 4.185 125.232 121.223 -0.295 0.000 2.331 81 L HA 0.831 5.170 4.340 -0.002 0.000 0.275 81 L C 0.669 177.523 176.870 -0.026 0.000 1.022 81 L CA -0.431 54.338 54.840 -0.119 0.000 0.812 81 L CB 1.783 43.728 42.059 -0.191 0.000 1.257 81 L HN 0.705 nan 8.230 nan 0.000 0.435 82 G N 0.021 108.884 108.800 0.105 0.000 2.487 82 G HA2 0.302 4.261 3.960 -0.002 0.000 0.314 82 G HA3 0.302 4.261 3.960 -0.002 0.000 0.314 82 G C -1.245 173.780 174.900 0.209 0.000 1.267 82 G CA -0.293 44.892 45.100 0.141 0.000 0.937 82 G HN 0.523 nan 8.290 nan 0.000 0.481 83 D N 1.842 122.366 120.400 0.207 0.000 2.346 83 D HA 0.101 4.740 4.640 -0.002 0.000 0.260 83 D C 1.304 177.583 176.300 -0.035 0.000 1.252 83 D CA -0.053 53.919 54.000 -0.047 0.000 0.895 83 D CB 1.078 41.837 40.800 -0.068 0.000 1.097 83 D HN 0.357 nan 8.370 nan 0.000 0.489 84 K N 2.088 122.432 120.400 -0.094 0.000 2.362 84 K HA -0.058 4.261 4.320 -0.002 0.000 0.200 84 K C 0.725 177.339 176.600 0.023 0.000 1.046 84 K CA 0.692 56.980 56.287 0.000 0.000 0.952 84 K CB 0.366 32.858 32.500 -0.013 0.000 0.753 84 K HN 0.405 nan 8.250 nan 0.000 0.466 85 Q N -0.705 119.006 119.800 -0.147 0.000 2.186 85 Q HA 0.234 4.573 4.340 -0.002 0.000 0.241 85 Q C 1.123 176.842 176.000 -0.469 0.000 0.849 85 Q CA -0.035 55.592 55.803 -0.293 0.000 1.053 85 Q CB 1.052 29.576 28.738 -0.357 0.000 1.146 85 Q HN 0.195 nan 8.270 nan 0.000 0.475 86 A N 0.599 123.249 122.820 -0.283 0.000 1.948 86 A HA -0.248 4.071 4.320 -0.002 0.000 0.220 86 A C 1.797 179.088 177.584 -0.488 0.000 1.177 86 A CA 1.707 53.523 52.037 -0.367 0.000 0.636 86 A CB -0.821 17.925 19.000 -0.424 0.000 0.815 86 A HN 0.559 nan 8.150 nan 0.000 0.449 87 Y N -0.682 119.279 120.300 -0.566 0.000 2.403 87 Y HA -0.078 4.471 4.550 -0.002 0.000 0.291 87 Y C 1.941 177.618 175.900 -0.371 0.000 1.143 87 Y CA 1.213 58.949 58.100 -0.606 0.000 1.257 87 Y CB -0.906 37.079 38.460 -0.791 0.000 0.984 87 Y HN 0.380 nan 8.280 nan 0.000 0.550 88 Q N 0.211 119.432 119.800 -0.965 0.000 2.364 88 Q HA -0.156 4.183 4.340 -0.002 0.000 0.209 88 Q C 1.566 177.343 176.000 -0.371 0.000 0.977 88 Q CA 1.118 56.550 55.803 -0.619 0.000 0.885 88 Q CB -0.088 28.282 28.738 -0.614 0.000 0.941 88 Q HN 0.587 nan 8.270 nan 0.000 0.464 89 Q N -0.753 118.829 119.800 -0.364 0.000 2.425 89 Q HA 0.104 4.443 4.340 -0.002 0.000 0.204 89 Q C 1.799 177.598 176.000 -0.334 0.000 0.933 89 Q CA 0.686 56.318 55.803 -0.285 0.000 0.939 89 Q CB 0.055 28.642 28.738 -0.252 0.000 1.044 89 Q HN 0.353 nan 8.270 nan 0.000 0.513 90 A N 1.613 124.183 122.820 -0.417 0.000 1.892 90 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 90 A C 2.337 179.547 177.584 -0.623 0.000 1.188 90 A CA 2.181 53.793 52.037 -0.708 0.000 0.631 90 A CB -0.745 17.944 19.000 -0.518 0.000 0.822 90 A HN 0.378 nan 8.150 nan 0.000 0.447 91 A N -0.271 122.371 122.820 -0.296 0.000 1.908 91 A HA -0.231 4.088 4.320 -0.002 0.000 0.218 91 A C 1.826 179.444 177.584 0.057 0.000 1.181 91 A CA 1.995 53.984 52.037 -0.080 0.000 0.627 91 A CB -0.619 18.367 19.000 -0.023 0.000 0.818 91 A HN 0.533 nan 8.150 nan 0.000 0.445 92 D N -0.143 120.227 120.400 -0.051 0.000 2.123 92 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 92 D C 1.934 178.226 176.300 -0.012 0.000 0.976 92 D CA 1.135 55.125 54.000 -0.017 0.000 0.831 92 D CB -0.329 40.438 40.800 -0.054 0.000 0.974 92 D HN 0.520 nan 8.370 nan 0.000 0.469 93 I N 0.399 120.900 120.570 -0.116 0.000 2.286 93 I HA -0.275 3.894 4.170 -0.002 0.000 0.248 93 I C 1.708 177.924 176.117 0.166 0.000 1.115 93 I CA 0.989 62.259 61.300 -0.051 0.000 1.392 93 I CB -0.150 37.752 38.000 -0.163 0.000 1.065 93 I HN 0.016 nan 8.210 nan 0.000 0.418 94 Y N 0.231 120.618 120.300 0.145 0.000 2.511 94 Y HA 0.020 4.569 4.550 -0.002 0.000 0.279 94 Y C 2.277 178.353 175.900 0.294 0.000 1.157 94 Y CA -0.245 57.986 58.100 0.218 0.000 1.300 94 Y CB -0.865 37.724 38.460 0.215 0.000 1.052 94 Y HN 0.250 nan 8.280 nan 0.000 0.529 95 E N 0.235 120.641 120.200 0.344 0.000 2.110 95 E HA -0.134 4.215 4.350 -0.002 0.000 0.193 95 E C 2.488 179.066 176.600 -0.037 0.000 0.988 95 E CA 1.084 57.502 56.400 0.030 0.000 0.804 95 E CB -0.295 29.403 29.700 -0.004 0.000 0.745 95 E HN 0.495 nan 8.360 nan 0.000 0.458 96 G N 0.878 109.704 108.800 0.044 0.000 2.432 96 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.219 96 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.219 96 G C 1.494 176.407 174.900 0.022 0.000 1.135 96 G CA 0.578 45.691 45.100 0.021 0.000 0.767 96 G HN 0.196 nan 8.290 nan 0.000 0.550 97 L N -0.130 121.133 121.223 0.066 0.000 2.079 97 L HA -0.098 4.241 4.340 -0.002 0.000 0.210 97 L C 2.778 179.661 176.870 0.022 0.000 1.081 97 L CA 1.726 56.604 54.840 0.063 0.000 0.752 97 L CB -0.298 41.829 42.059 0.113 0.000 0.896 97 L HN 0.232 nan 8.230 nan 0.000 0.433 98 K N -0.027 120.345 120.400 -0.046 0.000 2.031 98 K HA -0.107 4.212 4.320 -0.002 0.000 0.205 98 K C 2.026 178.571 176.600 -0.091 0.000 1.049 98 K CA 1.006 57.223 56.287 -0.117 0.000 0.939 98 K CB 0.045 32.315 32.500 -0.382 0.000 0.717 98 K HN 0.008 nan 8.250 nan 0.000 0.438 99 V N 1.679 121.535 119.914 -0.097 0.000 2.392 99 V HA -0.225 3.894 4.120 -0.002 0.000 0.249 99 V C 2.059 178.134 176.094 -0.032 0.000 1.059 99 V CA 1.530 63.793 62.300 -0.063 0.000 1.051 99 V CB -0.317 31.472 31.823 -0.056 0.000 0.658 99 V HN 0.345 nan 8.190 nan 0.000 0.455 100 L N 0.104 121.316 121.223 -0.019 0.000 2.599 100 L HA 0.233 4.572 4.340 -0.002 0.000 0.230 100 L C 1.719 178.587 176.870 -0.003 0.000 1.141 100 L CA 0.829 55.666 54.840 -0.006 0.000 0.877 100 L CB -0.496 41.566 42.059 0.004 0.000 1.009 100 L HN 0.569 nan 8.230 nan 0.000 0.447 101 G N 0.194 108.990 108.800 -0.007 0.000 2.143 101 G HA2 -0.302 3.658 3.960 -0.002 0.000 0.248 101 G HA3 -0.302 3.658 3.960 -0.002 0.000 0.248 101 G C 0.710 175.615 174.900 0.009 0.000 0.991 101 G CA 0.479 45.578 45.100 -0.001 0.000 0.689 101 G HN 0.375 nan 8.290 nan 0.000 0.522 102 I N -0.467 120.112 120.570 0.014 0.000 2.333 102 I HA 0.195 4.364 4.170 -0.002 0.000 0.246 102 I C 1.417 177.552 176.117 0.031 0.000 1.106 102 I CA 0.996 62.309 61.300 0.021 0.000 1.411 102 I CB -0.064 37.950 38.000 0.023 0.000 1.082 102 I HN 0.158 nan 8.210 nan 0.000 0.420 103 L N 0.726 121.976 121.223 0.045 0.000 2.342 103 L HA 0.344 4.683 4.340 -0.002 0.000 0.271 103 L C -0.482 176.425 176.870 0.062 0.000 1.008 103 L CA -1.027 53.854 54.840 0.069 0.000 0.818 103 L CB 1.318 43.451 42.059 0.124 0.000 1.296 103 L HN 0.168 nan 8.230 nan 0.000 0.427 104 N N 0.610 119.349 118.700 0.065 0.000 2.405 104 N HA 0.126 4.865 4.740 -0.002 0.000 0.269 104 N C 0.453 176.024 175.510 0.102 0.000 1.249 104 N CA -0.661 52.424 53.050 0.058 0.000 0.974 104 N CB 0.710 39.223 38.487 0.043 0.000 1.204 104 N HN 0.565 nan 8.380 nan 0.000 0.565 105 K N -1.350 119.101 120.400 0.086 0.000 2.057 105 K HA -0.277 4.042 4.320 -0.002 0.000 0.207 105 K C 2.311 179.023 176.600 0.186 0.000 1.049 105 K CA 2.195 58.563 56.287 0.135 0.000 0.931 105 K CB -0.624 31.929 32.500 0.088 0.000 0.714 105 K HN 0.655 nan 8.250 nan 0.000 0.440 106 Q N 1.154 121.028 119.800 0.123 0.000 2.050 106 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 106 Q C 1.842 177.924 176.000 0.138 0.000 0.980 106 Q CA 2.041 57.911 55.803 0.111 0.000 0.840 106 Q CB -0.752 28.024 28.738 0.063 0.000 0.898 106 Q HN 0.662 nan 8.270 nan 0.000 0.424 107 E N -0.979 119.299 120.200 0.130 0.000 2.077 107 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 107 E C 1.943 178.661 176.600 0.197 0.000 0.989 107 E CA 1.266 57.750 56.400 0.140 0.000 0.800 107 E CB -0.269 29.492 29.700 0.101 0.000 0.746 107 E HN 0.813 nan 8.360 nan 0.000 0.452 108 Y N 2.266 122.622 120.300 0.092 0.000 2.145 108 Y HA -0.229 4.320 4.550 -0.002 0.000 0.286 108 Y C 1.707 177.683 175.900 0.126 0.000 1.145 108 Y CA 1.813 59.976 58.100 0.105 0.000 1.148 108 Y CB -0.126 38.387 38.460 0.089 0.000 0.981 108 Y HN -0.074 nan 8.280 nan 0.000 0.507 109 D N -0.544 119.882 120.400 0.043 0.000 2.149 109 D HA -0.167 4.472 4.640 -0.002 0.000 0.198 109 D C 0.878 177.157 176.300 -0.036 0.000 0.990 109 D CA 1.571 55.532 54.000 -0.065 0.000 0.839 109 D CB -0.750 40.096 40.800 0.077 0.000 0.948 109 D HN 0.501 nan 8.370 nan 0.000 0.460 113 Q N 0.636 120.366 119.800 -0.117 0.000 2.084 113 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 113 Q C 1.663 177.592 176.000 -0.118 0.000 0.978 113 Q CA 2.127 57.867 55.803 -0.106 0.000 0.844 113 Q CB -0.108 28.570 28.738 -0.100 0.000 0.898 113 Q HN 0.646 nan 8.270 nan 0.000 0.426 114 D N -0.251 120.033 120.400 -0.193 0.000 2.104 114 D HA -0.132 4.507 4.640 -0.002 0.000 0.194 114 D C 1.878 178.153 176.300 -0.042 0.000 0.994 114 D CA 1.609 55.535 54.000 -0.123 0.000 0.830 114 D CB -0.299 40.417 40.800 -0.140 0.000 0.959 114 D HN 0.178 nan 8.370 nan 0.000 0.452 115 T N 0.334 114.848 114.554 -0.068 0.000 2.737 115 T HA -0.078 4.271 4.350 -0.002 0.000 0.265 115 T C 2.260 176.909 174.700 -0.084 0.000 1.038 115 T CA 0.866 62.826 62.100 -0.232 0.000 1.144 115 T CB -0.367 68.451 68.868 -0.083 0.000 0.866 115 T HN -0.049 nan 8.240 nan 0.000 0.434 116 V N 2.396 122.299 119.914 -0.019 0.000 2.287 116 V HA -0.193 3.926 4.120 -0.002 0.000 0.248 116 V C 2.856 178.936 176.094 -0.023 0.000 1.053 116 V CA 2.143 64.466 62.300 0.038 0.000 1.027 116 V CB -1.039 30.828 31.823 0.072 0.000 0.646 116 V HN 0.673 nan 8.190 nan 0.000 0.447 117 S N -0.377 115.313 115.700 -0.017 0.000 2.402 117 S HA -0.208 4.261 4.470 -0.002 0.000 0.229 117 S C 1.954 176.529 174.600 -0.042 0.000 1.021 117 S CA 1.380 59.557 58.200 -0.039 0.000 0.974 117 S CB -0.829 62.349 63.200 -0.037 0.000 0.800 117 S HN 0.491 nan 8.310 nan 0.000 0.484 118 F N 1.551 121.419 119.950 -0.137 0.000 2.091 118 F HA -0.123 4.403 4.527 -0.002 0.000 0.299 118 F C 2.091 177.745 175.800 -0.244 0.000 1.103 118 F CA 1.690 59.580 58.000 -0.183 0.000 1.228 118 F CB -0.460 38.420 39.000 -0.200 0.000 0.984 118 F HN 0.146 nan 8.300 nan 0.000 0.477 119 Y N 0.531 120.803 120.300 -0.047 0.000 2.153 119 Y HA -0.155 4.394 4.550 -0.002 0.000 0.289 119 Y C 2.553 178.284 175.900 -0.281 0.000 1.127 119 Y CA 1.617 59.656 58.100 -0.101 0.000 1.131 119 Y CB -0.825 37.399 38.460 -0.393 0.000 0.995 119 Y HN 0.007 nan 8.280 nan 0.000 0.505 120 E N 0.087 120.150 120.200 -0.228 0.000 2.110 120 E HA -0.184 4.165 4.350 -0.002 0.000 0.193 120 E C 1.677 178.190 176.600 -0.146 0.000 0.988 120 E CA 1.055 57.342 56.400 -0.189 0.000 0.804 120 E CB -0.440 29.174 29.700 -0.143 0.000 0.745 120 E HN 0.496 nan 8.360 nan 0.000 0.458 121 N N 0.812 119.400 118.700 -0.186 0.000 2.223 121 N HA -0.116 4.623 4.740 -0.002 0.000 0.185 121 N C 1.727 177.087 175.510 -0.250 0.000 1.016 121 N CA 0.832 53.758 53.050 -0.208 0.000 0.863 121 N CB -0.178 38.164 38.487 -0.243 0.000 0.983 121 N HN 0.155 nan 8.380 nan 0.000 0.429 122 R N -0.387 119.915 120.500 -0.331 0.000 2.189 122 R HA 0.214 4.553 4.340 -0.002 0.000 0.203 122 R C 0.979 177.210 176.300 -0.115 0.000 1.012 122 R CA 0.583 56.470 56.100 -0.355 0.000 1.015 122 R CB 0.215 30.032 30.300 -0.805 0.000 0.938 122 R HN 0.218 nan 8.270 nan 0.000 0.472 123 G N 0.568 109.343 108.800 -0.041 0.000 2.627 123 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.214 123 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.214 123 G C 0.051 175.004 174.900 0.089 0.000 1.331 123 G CA -0.256 44.854 45.100 0.017 0.000 0.891 123 G HN 0.093 nan 8.290 nan 0.000 0.539 124 E N -0.329 119.911 120.200 0.067 0.000 2.072 124 E HA -0.113 4.236 4.350 -0.002 0.000 0.191 124 E C 2.470 179.118 176.600 0.080 0.000 0.985 124 E CA 1.650 58.096 56.400 0.076 0.000 0.801 124 E CB -0.373 29.356 29.700 0.049 0.000 0.750 124 E HN 0.633 nan 8.360 nan 0.000 0.452 125 Q N -0.301 119.543 119.800 0.073 0.000 2.061 125 Q HA -0.188 4.151 4.340 -0.002 0.000 0.204 125 Q C 2.144 178.197 176.000 0.087 0.000 0.984 125 Q CA 1.432 57.275 55.803 0.066 0.000 0.846 125 Q CB -0.263 28.510 28.738 0.058 0.000 0.902 125 Q HN 0.226 nan 8.270 nan 0.000 0.421 126 F N 1.255 121.197 119.950 -0.013 0.000 2.126 126 F HA -0.183 4.343 4.527 -0.002 0.000 0.299 126 F C 1.879 177.706 175.800 0.046 0.000 1.096 126 F CA 1.744 59.729 58.000 -0.025 0.000 1.255 126 F CB -0.059 38.877 39.000 -0.107 0.000 0.997 126 F HN -0.025 nan 8.300 nan 0.000 0.479 127 K N -0.202 120.228 120.400 0.050 0.000 2.063 127 K HA -0.245 4.074 4.320 -0.002 0.000 0.208 127 K C 2.337 178.955 176.600 0.030 0.000 1.048 127 K CA 1.820 58.182 56.287 0.125 0.000 0.928 127 K CB -0.307 32.333 32.500 0.232 0.000 0.713 127 K HN 0.263 nan 8.250 nan 0.000 0.442 128 R N 0.998 121.500 120.500 0.005 0.000 2.073 128 R HA -0.122 4.217 4.340 -0.002 0.000 0.229 128 R C 1.453 177.721 176.300 -0.053 0.000 1.120 128 R CA 1.649 57.746 56.100 -0.004 0.000 0.967 128 R CB 0.009 30.316 30.300 0.011 0.000 0.862 128 R HN 0.091 nan 8.270 nan 0.000 0.436 129 D N 0.738 121.077 120.400 -0.102 0.000 2.133 129 D HA -0.187 4.452 4.640 -0.002 0.000 0.195 129 D C 1.741 177.925 176.300 -0.194 0.000 0.997 129 D CA 1.167 55.089 54.000 -0.130 0.000 0.840 129 D CB -0.133 40.585 40.800 -0.138 0.000 0.947 129 D HN 0.267 nan 8.370 nan 0.000 0.452 130 E N 0.368 120.374 120.200 -0.323 0.000 2.106 130 E HA -0.083 4.266 4.350 -0.002 0.000 0.192 130 E C 2.091 178.584 176.600 -0.179 0.000 0.984 130 E CA 0.745 56.972 56.400 -0.288 0.000 0.806 130 E CB -0.188 29.378 29.700 -0.223 0.000 0.750 130 E HN 0.219 nan 8.360 nan 0.000 0.458 131 A N 1.319 124.110 122.820 -0.049 0.000 1.883 131 A HA -0.180 4.139 4.320 -0.002 0.000 0.217 131 A C 2.320 179.887 177.584 -0.029 0.000 1.186 131 A CA 1.336 53.379 52.037 0.009 0.000 0.624 131 A CB -0.695 18.333 19.000 0.046 0.000 0.822 131 A HN 0.178 nan 8.150 nan 0.000 0.444 132 I N -1.193 119.355 120.570 -0.037 0.000 2.202 132 I HA -0.233 3.936 4.170 -0.002 0.000 0.242 132 I C 2.730 178.824 176.117 -0.040 0.000 1.091 132 I CA 1.742 63.027 61.300 -0.024 0.000 1.368 132 I CB -0.326 37.663 38.000 -0.018 0.000 1.058 132 I HN 0.401 nan 8.210 nan 0.000 0.410 133 R N 1.258 121.714 120.500 -0.073 0.000 2.070 133 R HA -0.154 4.185 4.340 -0.002 0.000 0.233 133 R C 2.154 178.409 176.300 -0.074 0.000 1.137 133 R CA 1.799 57.859 56.100 -0.067 0.000 0.945 133 R CB -0.185 30.066 30.300 -0.080 0.000 0.845 133 R HN 0.352 nan 8.270 nan 0.000 0.430 134 N N 0.294 118.900 118.700 -0.155 0.000 2.188 134 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 134 N C 1.663 177.156 175.510 -0.029 0.000 1.018 134 N CA 1.339 54.301 53.050 -0.147 0.000 0.858 134 N CB -0.152 38.072 38.487 -0.439 0.000 0.989 134 N HN 0.344 nan 8.380 nan 0.000 0.426 135 A N 0.686 123.489 122.820 -0.027 0.000 1.969 135 A HA -0.047 4.272 4.320 -0.002 0.000 0.218 135 A C 2.474 180.069 177.584 0.017 0.000 1.169 135 A CA 1.350 53.380 52.037 -0.013 0.000 0.635 135 A CB -0.374 18.599 19.000 -0.044 0.000 0.810 135 A HN 0.200 nan 8.150 nan 0.000 0.445 136 S N -0.200 115.512 115.700 0.021 0.000 2.387 136 S HA -0.006 4.463 4.470 -0.002 0.000 0.226 136 S C 1.795 176.438 174.600 0.072 0.000 1.026 136 S CA 1.052 59.280 58.200 0.047 0.000 0.972 136 S CB -0.404 62.815 63.200 0.032 0.000 0.814 136 S HN 0.517 nan 8.310 nan 0.000 0.477 137 L N 1.083 122.342 121.223 0.060 0.000 2.013 137 L HA -0.171 4.168 4.340 -0.002 0.000 0.212 137 L C 2.749 179.694 176.870 0.124 0.000 1.073 137 L CA 1.441 56.328 54.840 0.078 0.000 0.753 137 L CB -0.670 41.425 42.059 0.059 0.000 0.890 137 L HN 0.327 nan 8.230 nan 0.000 0.432 138 S N -0.556 115.232 115.700 0.147 0.000 2.368 138 S HA -0.069 4.400 4.470 -0.002 0.000 0.225 138 S C 1.287 176.081 174.600 0.324 0.000 1.030 138 S CA 0.733 59.077 58.200 0.239 0.000 0.999 138 S CB -0.188 63.163 63.200 0.251 0.000 0.844 138 S HN 0.390 nan 8.310 nan 0.000 0.459 145 S N 0.994 116.600 115.700 -0.157 0.000 2.356 145 S HA -0.152 4.317 4.470 -0.002 0.000 0.223 145 S C 2.024 176.462 174.600 -0.270 0.000 1.032 145 S CA 1.695 59.765 58.200 -0.217 0.000 1.005 145 S CB -0.235 62.783 63.200 -0.302 0.000 0.867 145 S HN 0.484 nan 8.310 nan 0.000 0.449 146 A N 1.715 124.262 122.820 -0.455 0.000 1.908 146 A HA 0.022 4.341 4.320 -0.002 0.000 0.218 146 A C 2.376 179.935 177.584 -0.041 0.000 1.181 146 A CA 1.865 53.711 52.037 -0.318 0.000 0.627 146 A CB -1.168 17.560 19.000 -0.454 0.000 0.818 146 A HN 0.531 nan 8.150 nan 0.000 0.445 147 A N -0.246 122.541 122.820 -0.054 0.000 1.902 147 A HA 0.164 4.483 4.320 -0.002 0.000 0.217 147 A C 2.488 180.069 177.584 -0.005 0.000 1.181 147 A CA 2.074 54.107 52.037 -0.006 0.000 0.623 147 A CB -0.998 17.991 19.000 -0.018 0.000 0.818 147 A HN 1.123 nan 8.150 nan 0.000 0.443 148 A N -0.471 122.341 122.820 -0.014 0.000 2.019 148 A HA 0.238 4.557 4.320 -0.002 0.000 0.219 148 A C 2.226 179.814 177.584 0.006 0.000 1.164 148 A CA 1.746 53.783 52.037 -0.000 0.000 0.644 148 A CB -0.650 18.354 19.000 0.005 0.000 0.805 148 A HN 1.073 nan 8.150 nan 0.000 0.449 149 A N -1.969 120.869 122.820 0.030 0.000 2.251 149 A HA 0.429 4.748 4.320 -0.002 0.000 0.209 149 A C 1.663 179.292 177.584 0.075 0.000 1.187 149 A CA 1.123 53.215 52.037 0.092 0.000 0.823 149 A CB -0.737 18.362 19.000 0.164 0.000 0.846 149 A HN 1.835 nan 8.150 nan 0.000 0.486 150 G N -2.707 106.095 108.800 0.003 0.000 2.131 150 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.223 150 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.223 150 G C -0.253 174.492 174.900 -0.258 0.000 0.990 150 G CA 0.054 45.070 45.100 -0.141 0.000 0.671 150 G HN 0.405 nan 8.290 nan 0.000 0.521 151 W N 0.698 121.960 121.300 -0.063 0.000 2.578 151 W HA 0.662 5.320 4.660 -0.002 0.000 0.353 151 W C 0.076 176.588 176.519 -0.012 0.000 1.088 151 W CA -0.700 56.620 57.345 -0.042 0.000 1.235 151 W CB 0.973 30.394 29.460 -0.065 0.000 1.362 151 W HN -0.034 nan 8.180 nan 0.000 0.592 152 D N 0.739 121.329 120.400 0.317 0.000 2.193 152 D HA 0.439 5.078 4.640 -0.002 0.000 0.249 152 D C -0.039 176.489 176.300 0.379 0.000 1.034 152 D CA -0.011 54.156 54.000 0.278 0.000 0.902 152 D CB 1.754 42.703 40.800 0.247 0.000 1.182 152 D HN 0.329 nan 8.370 nan 0.000 0.436 153 T N -2.531 112.202 114.554 0.298 0.000 2.883 153 T HA 0.515 4.864 4.350 -0.002 0.000 0.296 153 T C -0.871 174.003 174.700 0.291 0.000 1.117 153 T CA -0.807 61.491 62.100 0.329 0.000 1.006 153 T CB 1.506 70.526 68.868 0.253 0.000 1.191 153 T HN 0.445 nan 8.240 nan 0.000 0.508 154 C N 4.044 123.536 119.300 0.319 0.000 2.432 154 C HA 0.733 5.192 4.460 -0.002 0.000 0.334 154 C C -2.454 172.647 174.990 0.185 0.000 1.155 154 C CA -1.467 57.675 59.018 0.207 0.000 1.335 154 C CB 0.697 28.549 27.740 0.187 0.000 1.964 154 C HN 0.868 nan 8.230 nan 0.000 0.444 158 G N 2.321 111.147 108.800 0.043 0.000 3.197 158 G HA2 0.418 4.377 3.960 -0.002 0.000 0.257 158 G HA3 0.418 4.377 3.960 -0.002 0.000 0.257 158 G C -0.340 174.638 174.900 0.132 0.000 0.835 158 G CA 0.268 45.386 45.100 0.031 0.000 2.001 158 G HN 0.349 nan 8.290 nan 0.000 0.625 159 F N -1.357 118.604 119.950 0.019 0.000 2.645 159 F HA 0.564 5.090 4.527 -0.002 0.000 0.310 159 F C -1.247 174.561 175.800 0.012 0.000 1.102 159 F CA -2.296 55.714 58.000 0.016 0.000 0.952 159 F CB 1.504 40.512 39.000 0.013 0.000 1.326 159 F HN -0.017 nan 8.300 nan 0.000 0.456 160 D N 1.845 122.383 120.400 0.231 0.000 2.380 160 D HA 0.421 5.060 4.640 -0.002 0.000 0.230 160 D C 0.952 177.417 176.300 0.275 0.000 1.154 160 D CA 0.280 54.359 54.000 0.133 0.000 0.859 160 D CB 1.689 42.547 40.800 0.097 0.000 1.045 160 D HN 0.845 nan 8.370 nan 0.000 0.495 161 A N 4.616 127.570 122.820 0.223 0.000 1.908 161 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 161 A C 1.905 179.597 177.584 0.179 0.000 1.181 161 A CA 1.240 53.473 52.037 0.327 0.000 0.627 161 A CB -0.338 18.788 19.000 0.210 0.000 0.818 161 A HN 0.707 nan 8.150 nan 0.000 0.445 162 E N -0.403 119.862 120.200 0.108 0.000 2.058 162 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 162 E C 2.377 179.016 176.600 0.066 0.000 0.997 162 E CA 1.067 57.510 56.400 0.072 0.000 0.801 162 E CB -0.305 29.424 29.700 0.049 0.000 0.746 162 E HN 0.623 nan 8.360 nan 0.000 0.450 163 A N 0.953 123.818 122.820 0.075 0.000 1.902 163 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 163 A C 2.521 180.134 177.584 0.048 0.000 1.181 163 A CA 1.281 53.353 52.037 0.059 0.000 0.623 163 A CB -0.706 18.334 19.000 0.066 0.000 0.818 163 A HN 0.121 nan 8.150 nan 0.000 0.443 164 V N 0.455 120.410 119.914 0.068 0.000 2.343 164 V HA -0.281 3.838 4.120 -0.002 0.000 0.247 164 V C 2.489 178.581 176.094 -0.003 0.000 1.051 164 V CA 2.300 64.605 62.300 0.008 0.000 1.036 164 V CB -0.646 31.152 31.823 -0.041 0.000 0.654 164 V HN 0.513 nan 8.190 nan 0.000 0.451 165 K N -0.204 120.213 120.400 0.028 0.000 2.057 165 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 165 K C 2.368 178.975 176.600 0.011 0.000 1.049 165 K CA 1.264 57.563 56.287 0.020 0.000 0.931 165 K CB -0.259 32.269 32.500 0.045 0.000 0.714 165 K HN 0.429 nan 8.250 nan 0.000 0.440 166 R N 0.599 121.109 120.500 0.017 0.000 2.075 166 R HA -0.034 4.305 4.340 -0.002 0.000 0.232 166 R C 2.415 178.715 176.300 -0.000 0.000 1.126 166 R CA 1.114 57.220 56.100 0.011 0.000 0.963 166 R CB -0.354 29.955 30.300 0.015 0.000 0.858 166 R HN 0.167 nan 8.270 nan 0.000 0.435 167 I N 0.758 121.326 120.570 -0.004 0.000 2.226 167 I HA -0.250 3.919 4.170 -0.002 0.000 0.245 167 I C 1.802 177.903 176.117 -0.026 0.000 1.100 167 I CA 1.304 62.596 61.300 -0.014 0.000 1.374 167 I CB -0.020 37.971 38.000 -0.016 0.000 1.057 167 I HN 0.128 nan 8.210 nan 0.000 0.413 168 L N -0.006 121.196 121.223 -0.036 0.000 2.640 168 L HA 0.167 4.506 4.340 -0.002 0.000 0.230 168 L C 0.337 177.178 176.870 -0.047 0.000 1.123 168 L CA -0.116 54.692 54.840 -0.053 0.000 0.900 168 L CB -0.357 41.655 42.059 -0.078 0.000 1.146 168 L HN 0.328 nan 8.230 nan 0.000 0.484 169 N N 1.603 120.286 118.700 -0.028 0.000 2.727 169 N HA -0.218 4.522 4.740 -0.002 0.000 0.251 169 N C -0.608 174.890 175.510 -0.019 0.000 1.040 169 N CA 0.412 53.451 53.050 -0.019 0.000 0.712 169 N CB -1.220 37.254 38.487 -0.022 0.000 0.912 169 N HN 0.328 nan 8.380 nan 0.000 0.545 170 I N 0.547 121.112 120.570 -0.009 0.000 2.353 170 I HA 0.182 4.351 4.170 -0.002 0.000 0.293 170 I C 0.823 176.993 176.117 0.089 0.000 0.992 170 I CA -0.754 60.548 61.300 0.004 0.000 1.268 170 I CB 0.777 38.764 38.000 -0.021 0.000 1.387 170 I HN 0.155 nan 8.210 nan 0.000 0.478 171 D N 4.254 124.763 120.400 0.183 0.000 2.378 171 D HA -0.084 4.555 4.640 -0.002 0.000 0.238 171 D C 0.728 177.134 176.300 0.176 0.000 1.180 171 D CA 0.334 54.450 54.000 0.193 0.000 0.895 171 D CB 0.959 41.910 40.800 0.252 0.000 1.192 171 D HN 0.605 nan 8.370 nan 0.000 0.438 172 D N 0.225 120.665 120.400 0.066 0.000 2.218 172 D HA -0.186 4.453 4.640 -0.002 0.000 0.204 172 D C 1.867 178.150 176.300 -0.029 0.000 0.976 172 D CA 1.342 55.358 54.000 0.026 0.000 0.853 172 D CB 0.112 40.913 40.800 0.002 0.000 0.939 172 D HN 0.476 nan 8.370 nan 0.000 0.481 173 Q N -0.945 118.769 119.800 -0.144 0.000 2.436 173 Q HA -0.071 4.268 4.340 -0.002 0.000 0.209 173 Q C -0.323 175.419 176.000 -0.430 0.000 0.965 173 Q CA 0.371 55.980 55.803 -0.323 0.000 0.910 173 Q CB -0.220 28.221 28.738 -0.496 0.000 0.980 173 Q HN 0.220 nan 8.270 nan 0.000 0.491 174 F N 1.961 121.901 119.950 -0.017 0.000 2.410 174 F HA 0.314 4.840 4.527 -0.002 0.000 0.349 174 F C 0.221 176.018 175.800 -0.005 0.000 1.117 174 F CA -1.318 56.670 58.000 -0.019 0.000 1.104 174 F CB 1.345 40.323 39.000 -0.037 0.000 1.122 174 F HN -0.020 nan 8.300 nan 0.000 0.483 175 E N 2.197 122.494 120.200 0.162 0.000 2.289 175 E HA 0.306 4.655 4.350 -0.002 0.000 0.278 175 E C -1.038 175.636 176.600 0.124 0.000 1.032 175 E CA -0.324 56.146 56.400 0.117 0.000 0.854 175 E CB 0.932 30.677 29.700 0.075 0.000 1.046 175 E HN 0.388 nan 8.360 nan 0.000 0.409 176 V N 6.440 126.432 119.914 0.130 0.000 2.352 176 V HA 0.103 4.222 4.120 -0.002 0.000 0.253 176 V C 0.310 176.528 176.094 0.206 0.000 1.083 176 V CA -0.429 61.955 62.300 0.141 0.000 0.993 176 V CB 0.169 32.105 31.823 0.190 0.000 1.111 176 V HN 0.542 nan 8.190 nan 0.000 0.490 181 T N 3.977 118.585 114.554 0.090 0.000 2.909 181 T HA 0.806 5.155 4.350 -0.002 0.000 0.289 181 T C -0.415 174.286 174.700 0.001 0.000 1.005 181 T CA -0.584 61.520 62.100 0.007 0.000 1.084 181 T CB 2.485 71.418 68.868 0.109 0.000 0.975 181 T HN 0.507 nan 8.240 nan 0.000 0.509 182 I N 0.744 121.150 120.570 -0.273 0.000 2.647 182 I HA 0.709 4.878 4.170 -0.002 0.000 0.295 182 I C 0.059 175.885 176.117 -0.485 0.000 1.078 182 I CA -0.210 60.973 61.300 -0.196 0.000 1.048 182 I CB 1.587 39.531 38.000 -0.092 0.000 1.239 182 I HN 1.051 nan 8.210 nan 0.000 0.421 183 G N 5.592 114.350 108.800 -0.069 0.000 2.356 183 G HA2 0.261 4.220 3.960 -0.002 0.000 0.281 183 G HA3 0.261 4.220 3.960 -0.002 0.000 0.281 183 G C -2.006 173.188 174.900 0.490 0.000 1.246 183 G CA -0.679 44.513 45.100 0.152 0.000 0.889 183 G HN 0.381 nan 8.290 nan 0.000 0.486 184 K N 1.085 121.691 120.400 0.342 0.000 2.358 184 K HA 0.470 4.789 4.320 -0.002 0.000 0.260 184 K C -0.714 175.965 176.600 0.132 0.000 0.956 184 K CA -0.571 55.737 56.287 0.035 0.000 0.834 184 K CB 2.265 34.453 32.500 -0.519 0.000 1.102 184 K HN 0.705 nan 8.250 nan 0.000 0.431 185 E N 2.172 122.407 120.200 0.058 0.000 2.266 185 E HA 0.117 4.466 4.350 -0.002 0.000 0.277 185 E C -0.731 175.837 176.600 -0.054 0.000 1.018 185 E CA -0.624 55.754 56.400 -0.036 0.000 0.840 185 E CB 1.103 30.733 29.700 -0.117 0.000 1.082 185 E HN 0.261 nan 8.360 nan 0.000 0.395 186 K N 2.842 123.219 120.400 -0.040 0.000 2.378 186 K HA 0.051 4.370 4.320 -0.002 0.000 0.288 186 K C 0.269 176.846 176.600 -0.039 0.000 1.057 186 K CA 0.143 56.411 56.287 -0.032 0.000 0.971 186 K CB 0.564 33.059 32.500 -0.007 0.000 0.975 186 K HN 0.560 nan 8.250 nan 0.000 0.475 187 T N 2.944 117.473 114.554 -0.040 0.000 2.857 187 T HA -0.126 4.223 4.350 -0.002 0.000 0.266 187 T C 2.069 176.752 174.700 -0.028 0.000 1.048 187 T CA 1.627 63.704 62.100 -0.038 0.000 1.139 187 T CB -0.124 68.721 68.868 -0.039 0.000 0.874 187 T HN 0.802 nan 8.240 nan 0.000 0.455 188 E N 1.381 121.568 120.200 -0.022 0.000 2.209 188 E HA -0.023 4.327 4.350 -0.002 0.000 0.196 188 E C 2.113 178.704 176.600 -0.015 0.000 0.993 188 E CA 1.678 58.069 56.400 -0.015 0.000 0.819 188 E CB -1.297 28.396 29.700 -0.011 0.000 0.745 188 E HN 0.753 nan 8.360 nan 0.000 0.477 189 S N -0.225 115.464 115.700 -0.017 0.000 2.575 189 S HA 0.282 4.752 4.470 -0.002 0.000 0.215 189 S C 1.306 175.893 174.600 -0.023 0.000 0.966 189 S CA -0.362 57.828 58.200 -0.017 0.000 0.911 189 S CB 0.036 63.228 63.200 -0.014 0.000 0.780 189 S HN 0.342 nan 8.310 nan 0.000 0.514 190 R N 1.947 122.431 120.500 -0.027 0.000 2.489 190 R HA 0.396 4.735 4.340 -0.002 0.000 0.287 190 R C 0.801 177.090 176.300 -0.019 0.000 1.053 190 R CA -0.099 55.983 56.100 -0.029 0.000 1.036 190 R CB 0.314 30.596 30.300 -0.031 0.000 0.966 190 R HN 0.498 nan 8.270 nan 0.000 0.432 191 R N 3.945 124.435 120.500 -0.018 0.000 2.641 191 R HA 0.177 4.516 4.340 -0.002 0.000 0.269 191 R C -2.170 174.126 176.300 -0.007 0.000 1.074 191 R CA -1.334 54.761 56.100 -0.009 0.000 1.133 191 R CB -1.084 29.212 30.300 -0.006 0.000 1.029 191 R HN 0.478 nan 8.270 nan 0.000 0.488 192 P HA 0.084 nan 4.420 nan 0.000 0.269 192 P C -0.308 176.996 177.300 0.005 0.000 1.217 192 P CA -0.462 62.640 63.100 0.003 0.000 0.783 192 P CB 0.389 32.095 31.700 0.011 0.000 0.898 193 R N 0.973 121.474 120.500 0.002 0.000 2.585 193 R HA 0.200 4.539 4.340 -0.002 0.000 0.275 193 R C 0.724 177.033 176.300 0.015 0.000 1.018 193 R CA 0.229 56.328 56.100 -0.001 0.000 1.072 193 R CB -0.108 30.184 30.300 -0.012 0.000 0.953 193 R HN 0.697 nan 8.270 nan 0.000 0.419 194 G N 2.599 111.410 108.800 0.018 0.000 2.554 194 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.238 194 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.238 194 G C -0.735 174.202 174.900 0.063 0.000 1.259 194 G CA -0.371 44.759 45.100 0.050 0.000 0.843 194 G HN 0.710 nan 8.290 nan 0.000 0.582 195 Y N 1.785 122.085 120.300 -0.001 0.000 2.895 195 Y HA 0.082 4.632 4.550 0.000 0.000 0.334 195 Y C 0.561 176.463 175.900 0.003 0.000 1.261 195 Y CA 0.384 58.487 58.100 0.004 0.000 1.560 195 Y CB 0.404 38.868 38.460 0.006 0.000 1.253 195 Y HN 0.276 nan 8.280 nan 0.000 0.582 196 R N 5.818 125.825 120.500 -0.821 0.000 2.445 196 R HA 0.282 4.621 4.340 -0.002 0.000 0.308 196 R C -0.508 175.257 176.300 -0.893 0.000 0.961 196 R CA -1.120 54.578 56.100 -0.670 0.000 0.862 196 R CB 1.323 31.444 30.300 -0.299 0.000 1.144 196 R HN 0.711 nan 8.270 nan 0.000 0.447 197 K N 3.317 123.456 120.400 -0.435 0.000 2.489 197 K HA 0.082 4.401 4.320 -0.002 0.000 0.278 197 K C -2.020 174.614 176.600 0.057 0.000 1.000 197 K CA -0.914 55.325 56.287 -0.079 0.000 1.012 197 K CB -0.063 32.510 32.500 0.121 0.000 0.903 197 K HN 0.232 nan 8.250 nan 0.000 0.485 198 P HA -0.078 nan 4.420 nan 0.000 0.270 198 P C 0.792 178.140 177.300 0.081 0.000 1.223 198 P CA -0.277 62.873 63.100 0.084 0.000 0.785 198 P CB 0.547 32.281 31.700 0.056 0.000 0.923 199 V N 1.294 121.161 119.914 -0.079 0.000 2.392 199 V HA -0.273 3.846 4.120 -0.002 0.000 0.249 199 V C 1.942 177.748 176.094 -0.479 0.000 1.059 199 V CA 2.469 64.452 62.300 -0.528 0.000 1.051 199 V CB -1.368 30.256 31.823 -0.332 0.000 0.658 199 V HN 0.708 nan 8.190 nan 0.000 0.455 200 N N 0.355 118.950 118.700 -0.175 0.000 2.550 200 N HA -0.159 4.580 4.740 -0.002 0.000 0.186 200 N C 1.325 176.800 175.510 -0.058 0.000 1.110 200 N CA 1.146 54.136 53.050 -0.099 0.000 0.912 200 N CB -0.388 38.086 38.487 -0.021 0.000 0.968 200 N HN 0.612 nan 8.380 nan 0.000 0.448 201 E N -0.952 119.237 120.200 -0.018 0.000 2.472 201 E HA 0.068 4.418 4.350 -0.002 0.000 0.196 201 E C 0.053 176.740 176.600 0.145 0.000 1.033 201 E CA 0.145 56.589 56.400 0.073 0.000 0.886 201 E CB -0.046 29.734 29.700 0.134 0.000 0.944 201 E HN 0.667 nan 8.360 nan 0.000 0.492 202 F N -2.041 117.901 119.950 -0.014 0.000 2.798 202 F HA 0.357 4.883 4.527 -0.002 0.000 0.328 202 F C -0.099 175.664 175.800 -0.062 0.000 1.098 202 F CA -0.534 57.448 58.000 -0.029 0.000 1.172 202 F CB 0.577 39.563 39.000 -0.024 0.000 1.072 202 F HN -0.342 nan 8.300 nan 0.000 0.555 203 V N 2.006 121.695 119.914 -0.375 0.000 2.487 203 V HA 0.332 4.452 4.120 -0.002 0.000 0.298 203 V C -0.717 175.177 176.094 -0.333 0.000 1.028 203 V CA -0.832 61.231 62.300 -0.394 0.000 0.860 203 V CB 1.729 33.190 31.823 -0.604 0.000 0.991 203 V HN 0.303 nan 8.190 nan 0.000 0.427 204 E N 3.663 123.689 120.200 -0.289 0.000 2.133 204 E HA 0.490 4.839 4.350 -0.002 0.000 0.274 204 E C -1.500 174.928 176.600 -0.286 0.000 0.930 204 E CA -0.442 55.842 56.400 -0.194 0.000 0.770 204 E CB 1.159 30.810 29.700 -0.082 0.000 1.104 204 E HN 0.602 nan 8.360 nan 0.000 0.403 205 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 205 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 205 Y CA 0.000 58.088 58.100 -0.020 0.000 1.940 205 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 205 Y HN 0.000 nan 8.280 nan 0.000 0.758