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 1pc6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKLTFEIRS PAHQQNAIHA VQQILPDPTK PIVVTIQERN RSLDQNRKLW DATA SEQUENCE ACLGDVSRQV EWHGRWLDAE SWKCVFTAAL KQQDVVPNLA GNGFVVIGQS DATA SEQUENCE TSRMRVGEFA ELLELIQAFG TERGVKWSDE ARLALEWKAR W VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 0.001 0.000 1.140 1 M CA 0.000 55.303 55.300 0.004 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 K N 2.089 122.489 120.400 -0.000 0.000 2.144 2 K HA 0.371 4.691 4.320 0.000 0.000 0.270 2 K C -1.058 175.536 176.600 -0.009 0.000 1.005 2 K CA -0.310 55.971 56.287 -0.009 0.000 0.932 2 K CB 1.508 33.999 32.500 -0.014 0.000 1.021 2 K HN 0.776 nan 8.250 nan 0.000 0.462 3 K N 3.739 124.127 120.400 -0.019 0.000 2.350 3 K HA 0.090 4.410 4.320 0.000 0.000 0.279 3 K C -0.882 175.688 176.600 -0.050 0.000 1.027 3 K CA -0.323 55.950 56.287 -0.022 0.000 0.969 3 K CB 0.428 32.911 32.500 -0.028 0.000 0.954 3 K HN 0.293 nan 8.250 nan 0.000 0.474 4 L N 2.840 124.037 121.223 -0.043 0.000 2.346 4 L HA 0.400 4.740 4.340 0.000 0.000 0.274 4 L C -0.349 176.395 176.870 -0.209 0.000 1.007 4 L CA -0.305 54.442 54.840 -0.155 0.000 0.818 4 L CB 2.172 44.196 42.059 -0.058 0.000 1.284 4 L HN 0.629 nan 8.230 nan 0.000 0.424 5 T N 2.510 116.797 114.554 -0.445 0.000 2.879 5 T HA 0.601 4.951 4.350 0.000 0.000 0.290 5 T C -0.949 173.419 174.700 -0.554 0.000 0.993 5 T CA -0.144 61.765 62.100 -0.318 0.000 0.975 5 T CB 0.612 69.373 68.868 -0.179 0.000 0.981 5 T HN 0.129 nan 8.240 nan 0.000 0.439 6 F N 2.047 121.973 119.950 -0.040 0.000 2.564 6 F HA 0.308 4.835 4.527 0.000 0.000 0.361 6 F C 0.653 176.404 175.800 -0.082 0.000 1.161 6 F CA -1.104 56.861 58.000 -0.058 0.000 1.198 6 F CB 0.835 39.824 39.000 -0.018 0.000 1.424 6 F HN 0.546 nan 8.300 nan 0.000 0.517 7 E N 3.827 124.014 120.200 -0.022 0.000 2.351 7 E HA 0.152 4.502 4.350 0.000 0.000 0.266 7 E C -0.429 176.131 176.600 -0.067 0.000 1.031 7 E CA -0.191 56.181 56.400 -0.047 0.000 0.911 7 E CB 0.631 30.272 29.700 -0.098 0.000 0.986 7 E HN 0.565 nan 8.360 nan 0.000 0.446 8 I N 4.787 125.363 120.570 0.010 0.000 2.308 8 I HA 0.142 4.312 4.170 0.000 0.000 0.293 8 I C 1.445 177.591 176.117 0.050 0.000 1.078 8 I CA 0.189 61.519 61.300 0.049 0.000 1.292 8 I CB 0.893 38.929 38.000 0.061 0.000 1.423 8 I HN 0.739 nan 8.210 nan 0.000 0.493 9 R N 4.298 124.865 120.500 0.111 0.000 2.257 9 R HA 0.275 4.615 4.340 0.000 0.000 0.195 9 R C 0.736 177.136 176.300 0.166 0.000 0.921 9 R CA 0.870 57.053 56.100 0.139 0.000 1.069 9 R CB 0.152 30.552 30.300 0.167 0.000 1.115 9 R HN 0.700 nan 8.270 nan 0.000 0.571 10 S N -1.274 114.564 115.700 0.229 0.000 2.564 10 S HA 0.489 4.959 4.470 0.000 0.000 0.274 10 S C -2.477 172.166 174.600 0.072 0.000 1.124 10 S CA -0.817 57.438 58.200 0.092 0.000 0.869 10 S CB 2.959 66.156 63.200 -0.005 0.000 1.105 10 S HN 0.022 nan 8.310 nan 0.000 0.472 11 P HA -0.137 nan 4.420 nan 0.000 0.218 11 P C 1.426 178.729 177.300 0.005 0.000 1.146 11 P CA 1.796 64.907 63.100 0.017 0.000 0.813 11 P CB -0.233 31.468 31.700 0.001 0.000 0.778 12 A N 0.052 122.852 122.820 -0.033 0.000 1.873 12 A HA -0.211 4.109 4.320 0.000 0.000 0.215 12 A C 2.311 179.885 177.584 -0.017 0.000 1.186 12 A CA 1.375 53.372 52.037 -0.067 0.000 0.616 12 A CB -1.715 17.195 19.000 -0.150 0.000 0.823 12 A HN 0.161 nan 8.150 nan 0.000 0.442 13 H N -0.580 118.507 119.070 0.029 0.000 2.353 13 H HA -0.151 4.405 4.556 0.000 0.000 0.300 13 H C 2.196 177.552 175.328 0.047 0.000 1.090 13 H CA 1.830 57.914 56.048 0.060 0.000 1.327 13 H CB -0.405 29.396 29.762 0.066 0.000 1.383 13 H HN 0.755 nan 8.280 nan 0.000 0.508 14 Q N 0.454 120.342 119.800 0.147 0.000 2.135 14 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 14 Q C 2.213 178.211 176.000 -0.004 0.000 0.981 14 Q CA 1.627 57.462 55.803 0.054 0.000 0.856 14 Q CB 0.139 28.900 28.738 0.037 0.000 0.902 14 Q HN 0.231 nan 8.270 nan 0.000 0.425 15 Q N 0.684 120.488 119.800 0.006 0.000 2.170 15 Q HA -0.136 4.204 4.340 0.000 0.000 0.203 15 Q C 1.513 177.496 176.000 -0.030 0.000 0.976 15 Q CA 1.848 57.642 55.803 -0.015 0.000 0.858 15 Q CB -0.109 28.618 28.738 -0.018 0.000 0.907 15 Q HN 0.487 nan 8.270 nan 0.000 0.433 16 N N 0.019 118.710 118.700 -0.015 0.000 2.084 16 N HA -0.147 4.593 4.740 0.000 0.000 0.190 16 N C 1.534 176.863 175.510 -0.300 0.000 1.030 16 N CA 1.481 54.517 53.050 -0.022 0.000 0.849 16 N CB -0.605 37.988 38.487 0.177 0.000 1.012 16 N HN 0.363 nan 8.380 nan 0.000 0.423 17 A N 2.389 124.900 122.820 -0.516 0.000 1.845 17 A HA -0.101 4.219 4.320 0.000 0.000 0.215 17 A C 2.283 179.603 177.584 -0.440 0.000 1.195 17 A CA 1.478 52.980 52.037 -0.891 0.000 0.616 17 A CB -0.952 17.730 19.000 -0.530 0.000 0.832 17 A HN 0.442 nan 8.150 nan 0.000 0.443 18 I N -2.526 117.918 120.570 -0.211 0.000 2.530 18 I HA -0.253 3.917 4.170 0.000 0.000 0.257 18 I C 2.172 178.244 176.117 -0.075 0.000 1.179 18 I CA 2.617 63.849 61.300 -0.115 0.000 1.440 18 I CB -0.457 37.509 38.000 -0.056 0.000 1.087 18 I HN 0.504 nan 8.210 nan 0.000 0.440 19 H N 1.314 120.290 119.070 -0.156 0.000 2.355 19 H HA 0.196 4.753 4.556 0.000 0.000 0.303 19 H C 2.305 177.568 175.328 -0.108 0.000 1.061 19 H CA 1.556 57.542 56.048 -0.103 0.000 1.368 19 H CB -0.019 29.698 29.762 -0.074 0.000 1.412 19 H HN 0.361 nan 8.280 nan 0.000 0.523 20 A N 0.274 123.037 122.820 -0.094 0.000 1.883 20 A HA -0.169 4.151 4.320 0.000 0.000 0.217 20 A C 2.543 180.053 177.584 -0.124 0.000 1.186 20 A CA 2.001 53.978 52.037 -0.099 0.000 0.624 20 A CB -1.094 17.789 19.000 -0.195 0.000 0.822 20 A HN 0.334 nan 8.150 nan 0.000 0.444 21 V N -0.250 119.566 119.914 -0.162 0.000 2.490 21 V HA -0.264 3.856 4.120 0.000 0.000 0.250 21 V C 3.217 179.247 176.094 -0.106 0.000 1.061 21 V CA 2.525 64.761 62.300 -0.107 0.000 1.064 21 V CB -1.491 30.271 31.823 -0.102 0.000 0.670 21 V HN 0.824 nan 8.190 nan 0.000 0.461 22 Q N -0.370 119.339 119.800 -0.153 0.000 2.123 22 Q HA -0.177 4.163 4.340 0.000 0.000 0.199 22 Q C 2.148 178.041 176.000 -0.179 0.000 0.966 22 Q CA 1.782 57.487 55.803 -0.164 0.000 0.845 22 Q CB -1.129 27.487 28.738 -0.204 0.000 0.907 22 Q HN 0.791 nan 8.270 nan 0.000 0.439 23 Q N -0.039 119.623 119.800 -0.230 0.000 2.557 23 Q HA 0.392 4.732 4.340 0.000 0.000 0.217 23 Q C 0.929 176.881 176.000 -0.080 0.000 0.978 23 Q CA 0.681 56.382 55.803 -0.169 0.000 0.950 23 Q CB -0.783 27.863 28.738 -0.154 0.000 0.991 23 Q HN 0.834 nan 8.270 nan 0.000 0.533 24 I N 0.530 121.059 120.570 -0.069 0.000 2.519 24 I HA 0.292 4.462 4.170 0.000 0.000 0.287 24 I C 0.010 176.108 176.117 -0.033 0.000 1.047 24 I CA -0.875 60.403 61.300 -0.036 0.000 1.381 24 I CB 1.528 39.511 38.000 -0.028 0.000 1.417 24 I HN 0.351 nan 8.210 nan 0.000 0.540 25 L N 9.073 130.283 121.223 -0.020 0.000 2.272 25 L HA 0.544 4.884 4.340 0.000 0.000 0.284 25 L C -2.299 174.563 176.870 -0.013 0.000 1.045 25 L CA -1.490 53.340 54.840 -0.017 0.000 0.842 25 L CB 0.183 42.234 42.059 -0.012 0.000 1.224 25 L HN 0.307 nan 8.230 nan 0.000 0.430 26 P HA 0.212 nan 4.420 nan 0.000 0.269 26 P C -1.359 175.936 177.300 -0.009 0.000 1.211 26 P CA 0.153 63.246 63.100 -0.012 0.000 0.781 26 P CB 0.411 32.104 31.700 -0.013 0.000 0.877 27 D N 0.858 121.254 120.400 -0.007 0.000 2.419 27 D HA 0.169 4.809 4.640 0.000 0.000 0.219 27 D C -2.341 173.957 176.300 -0.004 0.000 1.349 27 D CA -1.495 52.502 54.000 -0.005 0.000 0.964 27 D CB 0.929 41.726 40.800 -0.004 0.000 1.463 27 D HN -0.037 nan 8.370 nan 0.000 0.573 28 P HA -0.130 nan 4.420 nan 0.000 0.214 28 P C 1.479 178.778 177.300 -0.003 0.000 1.163 28 P CA 2.265 65.363 63.100 -0.004 0.000 0.883 28 P CB 0.080 31.778 31.700 -0.004 0.000 0.788 29 T N -2.078 112.474 114.554 -0.003 0.000 2.516 29 T HA -0.177 4.173 4.350 0.000 0.000 0.261 29 T C 1.256 175.954 174.700 -0.002 0.000 1.130 29 T CA 2.014 64.113 62.100 -0.002 0.000 1.193 29 T CB -1.619 67.248 68.868 -0.002 0.000 0.864 29 T HN 0.160 nan 8.240 nan 0.000 0.410 30 K N 3.506 123.904 120.400 -0.002 0.000 2.385 30 K HA 0.570 4.890 4.320 0.000 0.000 0.229 30 K C -2.454 174.145 176.600 -0.001 0.000 1.089 30 K CA -2.192 54.094 56.287 -0.002 0.000 1.060 30 K CB -0.221 32.278 32.500 -0.001 0.000 1.698 30 K HN 0.683 nan 8.250 nan 0.000 0.469 31 P HA 0.354 nan 4.420 nan 0.000 0.274 31 P C -0.069 177.232 177.300 0.001 0.000 1.231 31 P CA -0.384 62.716 63.100 -0.001 0.000 0.790 31 P CB 0.828 32.527 31.700 -0.002 0.000 0.951 32 I N -1.150 119.421 120.570 0.002 0.000 2.607 32 I HA 0.543 4.713 4.170 0.000 0.000 0.305 32 I C -0.687 175.434 176.117 0.007 0.000 0.995 32 I CA -1.339 59.965 61.300 0.005 0.000 1.148 32 I CB 1.992 39.997 38.000 0.008 0.000 1.323 32 I HN -0.062 nan 8.210 nan 0.000 0.461 33 V N 5.827 125.747 119.914 0.010 0.000 2.394 33 V HA 0.282 4.402 4.120 0.000 0.000 0.282 33 V C 0.077 176.183 176.094 0.019 0.000 1.031 33 V CA -0.526 61.780 62.300 0.011 0.000 0.881 33 V CB 1.517 33.346 31.823 0.009 0.000 0.982 33 V HN 0.569 nan 8.190 nan 0.000 0.451 34 V N 4.664 124.588 119.914 0.017 0.000 2.275 34 V HA 0.318 4.438 4.120 0.000 0.000 0.272 34 V C 0.388 176.495 176.094 0.021 0.000 1.028 34 V CA -0.212 62.103 62.300 0.024 0.000 0.810 34 V CB 1.478 33.308 31.823 0.012 0.000 1.043 34 V HN 0.942 nan 8.190 nan 0.000 0.453 35 T N 6.591 121.162 114.554 0.028 0.000 2.758 35 T HA 0.665 5.015 4.350 0.000 0.000 0.285 35 T C -0.316 174.401 174.700 0.029 0.000 0.981 35 T CA -0.289 61.825 62.100 0.023 0.000 0.965 35 T CB 0.245 69.124 68.868 0.018 0.000 0.927 35 T HN 0.364 nan 8.240 nan 0.000 0.448 36 I N 3.976 124.559 120.570 0.022 0.000 2.677 36 I HA 0.525 4.695 4.170 0.000 0.000 0.305 36 I C 0.127 176.256 176.117 0.019 0.000 0.988 36 I CA -0.794 60.520 61.300 0.023 0.000 1.260 36 I CB 1.697 39.706 38.000 0.015 0.000 1.410 36 I HN 0.621 nan 8.210 nan 0.000 0.523 37 Q N 3.355 123.167 119.800 0.019 0.000 2.378 37 Q HA 0.195 4.535 4.340 0.000 0.000 0.262 37 Q C -1.412 174.596 176.000 0.014 0.000 0.978 37 Q CA -0.698 55.115 55.803 0.016 0.000 0.918 37 Q CB 1.899 30.647 28.738 0.017 0.000 1.415 37 Q HN 0.486 nan 8.270 nan 0.000 0.409 38 E N 2.491 122.698 120.200 0.012 0.000 2.422 38 E HA 0.220 4.571 4.350 0.000 0.000 0.260 38 E C -0.595 176.010 176.600 0.007 0.000 1.108 38 E CA 0.358 56.764 56.400 0.009 0.000 0.943 38 E CB 0.723 30.429 29.700 0.009 0.000 0.961 38 E HN 0.439 nan 8.360 nan 0.000 0.443 39 R N 1.696 122.196 120.500 -0.001 0.000 2.535 39 R HA 0.260 4.601 4.340 0.000 0.000 0.274 39 R C 0.361 176.646 176.300 -0.026 0.000 1.090 39 R CA -0.370 55.726 56.100 -0.008 0.000 0.930 39 R CB 1.194 31.487 30.300 -0.012 0.000 1.223 39 R HN 0.561 nan 8.270 nan 0.000 0.441 40 N N 0.621 119.300 118.700 -0.035 0.000 2.428 40 N HA -0.030 4.710 4.740 0.000 0.000 0.181 40 N C 0.485 175.905 175.510 -0.151 0.000 1.028 40 N CA 0.311 53.323 53.050 -0.064 0.000 0.877 40 N CB 0.418 38.886 38.487 -0.032 0.000 1.064 40 N HN 0.392 nan 8.380 nan 0.000 0.434 41 R N 1.868 122.254 120.500 -0.191 0.000 2.255 41 R HA 0.370 4.710 4.340 0.000 0.000 0.326 41 R C 0.123 176.301 176.300 -0.205 0.000 0.986 41 R CA -0.467 55.401 56.100 -0.386 0.000 0.847 41 R CB 0.554 30.470 30.300 -0.641 0.000 1.111 41 R HN 0.138 nan 8.270 nan 0.000 0.452 42 S N 1.167 116.751 115.700 -0.193 0.000 2.527 42 S HA -0.061 4.410 4.470 0.000 0.000 0.274 42 S C 1.361 175.932 174.600 -0.049 0.000 1.349 42 S CA 0.477 58.618 58.200 -0.098 0.000 1.011 42 S CB 0.219 63.367 63.200 -0.086 0.000 0.837 42 S HN 0.800 nan 8.310 nan 0.000 0.524 43 L N 1.891 123.098 121.223 -0.026 0.000 2.156 43 L HA 0.105 4.445 4.340 0.000 0.000 0.208 43 L C 2.030 178.910 176.870 0.016 0.000 1.095 43 L CA 1.957 56.797 54.840 -0.002 0.000 0.770 43 L CB -0.667 41.379 42.059 -0.022 0.000 0.914 43 L HN 0.833 nan 8.230 nan 0.000 0.439 44 D N -1.164 119.237 120.400 0.002 0.000 2.123 44 D HA -0.161 4.479 4.640 0.000 0.000 0.200 44 D C 2.087 178.410 176.300 0.037 0.000 0.976 44 D CA 0.956 54.964 54.000 0.014 0.000 0.831 44 D CB 0.124 40.925 40.800 0.000 0.000 0.974 44 D HN 0.416 nan 8.370 nan 0.000 0.469 45 Q N 0.060 119.875 119.800 0.024 0.000 2.045 45 Q HA -0.216 4.124 4.340 0.000 0.000 0.206 45 Q C 2.030 178.120 176.000 0.152 0.000 0.991 45 Q CA 1.571 57.411 55.803 0.061 0.000 0.851 45 Q CB -0.285 28.439 28.738 -0.025 0.000 0.911 45 Q HN 0.253 nan 8.270 nan 0.000 0.418 46 N N -0.074 118.736 118.700 0.184 0.000 2.060 46 N HA -0.258 4.482 4.740 0.000 0.000 0.195 46 N C 2.004 177.695 175.510 0.301 0.000 1.028 46 N CA 2.510 55.740 53.050 0.300 0.000 0.861 46 N CB -0.484 38.187 38.487 0.306 0.000 1.029 46 N HN 0.335 nan 8.380 nan 0.000 0.428 47 R N 0.495 121.113 120.500 0.197 0.000 2.117 47 R HA -0.142 4.198 4.340 0.000 0.000 0.243 47 R C 2.380 178.767 176.300 0.145 0.000 1.143 47 R CA 2.384 58.585 56.100 0.168 0.000 0.968 47 R CB -1.903 28.451 30.300 0.090 0.000 0.863 47 R HN 0.565 nan 8.270 nan 0.000 0.444 48 K N 0.560 121.014 120.400 0.091 0.000 2.007 48 K HA 0.199 4.519 4.320 0.000 0.000 0.206 48 K C 2.349 178.931 176.600 -0.029 0.000 1.047 48 K CA 1.447 57.745 56.287 0.018 0.000 0.937 48 K CB -0.945 31.545 32.500 -0.016 0.000 0.718 48 K HN 0.503 nan 8.250 nan 0.000 0.438 49 L N -0.891 120.307 121.223 -0.043 0.000 1.990 49 L HA -0.105 4.235 4.340 0.000 0.000 0.213 49 L C 2.410 179.099 176.870 -0.303 0.000 1.072 49 L CA 2.284 56.976 54.840 -0.246 0.000 0.755 49 L CB -0.554 41.303 42.059 -0.337 0.000 0.889 49 L HN 0.618 nan 8.230 nan 0.000 0.432 50 W N -0.735 120.582 121.300 0.028 0.000 2.595 50 W HA 0.067 4.727 4.660 0.000 0.000 0.257 50 W C 2.430 178.986 176.519 0.061 0.000 1.267 50 W CA 0.861 58.235 57.345 0.048 0.000 1.300 50 W CB -0.379 29.113 29.460 0.053 0.000 1.120 50 W HN 0.301 nan 8.180 nan 0.000 0.618 51 A N -1.055 121.888 122.820 0.206 0.000 1.970 51 A HA -0.102 4.218 4.320 0.000 0.000 0.216 51 A C 1.822 179.521 177.584 0.192 0.000 1.170 51 A CA 1.488 53.634 52.037 0.182 0.000 0.645 51 A CB -1.110 17.972 19.000 0.137 0.000 0.816 51 A HN 0.286 nan 8.150 nan 0.000 0.447 52 C N -0.491 118.875 119.300 0.111 0.000 2.473 52 C HA -0.034 4.426 4.460 0.000 0.000 0.279 52 C C 2.591 177.685 174.990 0.173 0.000 1.250 52 C CA 0.948 60.088 59.018 0.203 0.000 1.713 52 C CB -1.535 26.127 27.740 -0.130 0.000 2.066 52 C HN 0.625 nan 8.230 nan 0.000 0.474 53 L N 1.179 122.403 121.223 0.003 0.000 2.051 53 L HA -0.146 4.194 4.340 0.000 0.000 0.214 53 L C 2.799 179.742 176.870 0.121 0.000 1.076 53 L CA 1.976 56.826 54.840 0.017 0.000 0.758 53 L CB -1.442 40.562 42.059 -0.090 0.000 0.890 53 L HN 0.575 nan 8.230 nan 0.000 0.433 54 G N -0.407 108.510 108.800 0.194 0.000 2.421 54 G HA2 -0.255 3.705 3.960 0.000 0.000 0.216 54 G HA3 -0.255 3.705 3.960 0.000 0.000 0.216 54 G C 1.156 176.141 174.900 0.141 0.000 1.171 54 G CA 0.914 46.138 45.100 0.206 0.000 0.775 54 G HN 0.305 nan 8.290 nan 0.000 0.543 55 D N 0.256 120.733 120.400 0.127 0.000 2.084 55 D HA -0.098 4.542 4.640 0.000 0.000 0.194 55 D C 2.807 179.077 176.300 -0.050 0.000 0.990 55 D CA 0.909 54.934 54.000 0.042 0.000 0.826 55 D CB -0.627 40.201 40.800 0.046 0.000 0.971 55 D HN 0.171 nan 8.370 nan 0.000 0.453 56 V N 0.803 120.654 119.914 -0.106 0.000 2.332 56 V HA -0.238 3.882 4.120 0.000 0.000 0.248 56 V C 2.617 178.587 176.094 -0.206 0.000 1.055 56 V CA 1.855 63.986 62.300 -0.281 0.000 1.038 56 V CB -0.587 30.926 31.823 -0.517 0.000 0.651 56 V HN 0.196 nan 8.190 nan 0.000 0.450 57 S N -0.309 115.358 115.700 -0.054 0.000 2.359 57 S HA -0.264 4.206 4.470 0.000 0.000 0.223 57 S C 2.202 177.061 174.600 0.432 0.000 1.039 57 S CA 1.941 60.338 58.200 0.328 0.000 1.042 57 S CB -0.240 63.172 63.200 0.353 0.000 0.915 57 S HN 0.570 nan 8.310 nan 0.000 0.439 58 R N 0.021 120.675 120.500 0.256 0.000 2.092 58 R HA 0.027 4.368 4.340 0.000 0.000 0.231 58 R C 2.706 179.195 176.300 0.315 0.000 1.119 58 R CA 1.616 57.836 56.100 0.200 0.000 0.970 58 R CB -0.175 30.172 30.300 0.078 0.000 0.864 58 R HN 0.591 nan 8.270 nan 0.000 0.440 59 Q N -0.212 119.752 119.800 0.273 0.000 2.259 59 Q HA 0.062 4.402 4.340 0.000 0.000 0.201 59 Q C 0.533 176.736 176.000 0.337 0.000 0.938 59 Q CA 0.479 56.443 55.803 0.268 0.000 0.872 59 Q CB 0.786 29.530 28.738 0.009 0.000 0.971 59 Q HN 0.123 nan 8.270 nan 0.000 0.494 60 V N 0.743 120.788 119.914 0.218 0.000 2.459 60 V HA 0.376 4.496 4.120 0.000 0.000 0.295 60 V C -0.885 175.187 176.094 -0.036 0.000 1.029 60 V CA -0.945 61.406 62.300 0.084 0.000 0.874 60 V CB 1.520 33.395 31.823 0.086 0.000 0.985 60 V HN 0.268 nan 8.190 nan 0.000 0.438 61 E N 5.763 125.692 120.200 -0.451 0.000 2.197 61 E HA 0.275 4.625 4.350 0.000 0.000 0.281 61 E C -0.694 175.908 176.600 0.004 0.000 0.995 61 E CA -0.767 55.224 56.400 -0.681 0.000 0.808 61 E CB 1.421 30.341 29.700 -1.300 0.000 1.093 61 E HN 0.903 nan 8.360 nan 0.000 0.394 62 W N 6.770 127.985 121.300 -0.142 0.000 2.357 62 W HA 0.119 4.779 4.660 0.000 0.000 0.317 62 W C -0.403 176.109 176.519 -0.013 0.000 1.101 62 W CA -0.722 56.603 57.345 -0.033 0.000 1.380 62 W CB 0.311 29.646 29.460 -0.208 0.000 1.266 62 W HN 0.789 nan 8.180 nan 0.000 0.419 63 H N 3.777 122.624 119.070 -0.371 0.000 2.394 63 H HA -0.223 4.333 4.556 0.000 0.000 0.322 63 H C 1.294 176.491 175.328 -0.218 0.000 1.012 63 H CA 1.448 57.264 56.048 -0.387 0.000 1.084 63 H CB -1.347 28.067 29.762 -0.580 0.000 1.597 63 H HN 0.958 nan 8.280 nan 0.000 0.375 64 G N 0.563 109.299 108.800 -0.106 0.000 2.195 64 G HA2 -0.315 3.645 3.960 0.000 0.000 0.246 64 G HA3 -0.315 3.645 3.960 0.000 0.000 0.246 64 G C 0.294 175.169 174.900 -0.041 0.000 0.984 64 G CA 0.542 45.604 45.100 -0.063 0.000 0.633 64 G HN 0.893 nan 8.290 nan 0.000 0.525 65 R N -1.560 118.897 120.500 -0.071 0.000 2.707 65 R HA 0.603 4.943 4.340 0.000 0.000 0.272 65 R C -1.332 174.930 176.300 -0.064 0.000 1.011 65 R CA -1.294 54.805 56.100 -0.002 0.000 0.893 65 R CB 0.726 31.067 30.300 0.069 0.000 1.233 65 R HN 0.136 nan 8.270 nan 0.000 0.464 66 W N 2.617 123.995 121.300 0.129 0.000 2.351 66 W HA 0.486 5.147 4.660 0.000 0.000 0.311 66 W C -0.279 176.316 176.519 0.127 0.000 1.168 66 W CA -0.539 56.911 57.345 0.175 0.000 1.200 66 W CB 0.943 30.499 29.460 0.161 0.000 1.221 66 W HN 0.254 nan 8.180 nan 0.000 0.519 67 L N 4.356 125.769 121.223 0.316 0.000 2.331 67 L HA 0.427 4.767 4.340 0.000 0.000 0.275 67 L C 0.443 177.505 176.870 0.320 0.000 1.022 67 L CA -1.250 53.649 54.840 0.097 0.000 0.812 67 L CB 0.991 42.767 42.059 -0.471 0.000 1.257 67 L HN 0.431 nan 8.230 nan 0.000 0.435 68 D N 1.329 121.871 120.400 0.237 0.000 2.383 68 D HA 0.167 4.807 4.640 0.000 0.000 0.248 68 D C 0.861 177.399 176.300 0.397 0.000 1.170 68 D CA -0.344 53.837 54.000 0.302 0.000 0.977 68 D CB 1.521 42.445 40.800 0.207 0.000 1.120 68 D HN 0.564 nan 8.370 nan 0.000 0.481 69 A N 0.664 123.736 122.820 0.421 0.000 1.917 69 A HA -0.272 4.048 4.320 0.000 0.000 0.219 69 A C 1.973 179.829 177.584 0.454 0.000 1.182 69 A CA 1.684 54.011 52.037 0.483 0.000 0.633 69 A CB -0.753 18.627 19.000 0.633 0.000 0.819 69 A HN 0.725 nan 8.150 nan 0.000 0.448 70 E N -0.140 120.340 120.200 0.467 0.000 2.051 70 E HA -0.138 4.213 4.350 0.000 0.000 0.192 70 E C 2.327 179.044 176.600 0.195 0.000 0.991 70 E CA 1.429 58.058 56.400 0.381 0.000 0.799 70 E CB -0.297 29.574 29.700 0.284 0.000 0.748 70 E HN 0.601 nan 8.360 nan 0.000 0.449 71 S N 0.452 116.227 115.700 0.125 0.000 2.382 71 S HA -0.156 4.314 4.470 0.000 0.000 0.228 71 S C 1.498 176.028 174.600 -0.116 0.000 1.027 71 S CA 0.998 59.180 58.200 -0.030 0.000 0.991 71 S CB -0.362 62.777 63.200 -0.102 0.000 0.823 71 S HN 0.379 nan 8.310 nan 0.000 0.469 72 W N 1.871 123.141 121.300 -0.049 0.000 2.467 72 W HA 0.058 4.718 4.660 0.000 0.000 0.275 72 W C 2.415 178.892 176.519 -0.071 0.000 1.239 72 W CA 0.608 57.861 57.345 -0.153 0.000 1.266 72 W CB -0.023 29.424 29.460 -0.022 0.000 1.112 72 W HN 0.214 nan 8.180 nan 0.000 0.576 73 K N -0.379 120.129 120.400 0.179 0.000 2.057 73 K HA -0.186 4.134 4.320 0.000 0.000 0.207 73 K C 1.959 178.584 176.600 0.041 0.000 1.049 73 K CA 1.677 58.004 56.287 0.067 0.000 0.931 73 K CB -0.601 31.863 32.500 -0.059 0.000 0.714 73 K HN 0.081 nan 8.250 nan 0.000 0.440 74 C N 0.110 119.410 119.300 -0.001 0.000 2.413 74 C HA -0.128 4.332 4.460 0.000 0.000 0.278 74 C C 2.560 177.488 174.990 -0.102 0.000 1.224 74 C CA 0.977 59.969 59.018 -0.043 0.000 1.732 74 C CB -0.682 27.022 27.740 -0.059 0.000 2.050 74 C HN 0.369 nan 8.230 nan 0.000 0.463 75 V N 0.340 120.117 119.914 -0.228 0.000 2.282 75 V HA -0.263 3.857 4.120 0.000 0.000 0.249 75 V C 2.090 177.993 176.094 -0.318 0.000 1.057 75 V CA 2.387 64.462 62.300 -0.376 0.000 1.032 75 V CB -0.912 30.452 31.823 -0.766 0.000 0.645 75 V HN 0.401 nan 8.190 nan 0.000 0.447 76 F N 0.805 120.666 119.950 -0.147 0.000 2.102 76 F HA -0.148 4.379 4.527 0.000 0.000 0.298 76 F C 2.682 178.409 175.800 -0.122 0.000 1.105 76 F CA 1.952 59.862 58.000 -0.151 0.000 1.239 76 F CB -1.414 37.488 39.000 -0.164 0.000 0.991 76 F HN 0.062 nan 8.300 nan 0.000 0.474 77 T N -0.190 114.407 114.554 0.072 0.000 2.788 77 T HA -0.165 4.185 4.350 0.000 0.000 0.268 77 T C 2.239 176.940 174.700 0.001 0.000 1.044 77 T CA 1.195 63.303 62.100 0.013 0.000 1.139 77 T CB -0.626 68.239 68.868 -0.005 0.000 0.867 77 T HN 0.278 nan 8.240 nan 0.000 0.454 78 A N 1.294 124.101 122.820 -0.021 0.000 1.972 78 A HA 0.163 4.483 4.320 0.000 0.000 0.219 78 A C 2.538 180.114 177.584 -0.013 0.000 1.169 78 A CA 1.634 53.654 52.037 -0.027 0.000 0.635 78 A CB -0.830 18.137 19.000 -0.055 0.000 0.810 78 A HN 0.510 nan 8.150 nan 0.000 0.446 79 A N -1.291 121.525 122.820 -0.006 0.000 2.119 79 A HA 0.205 4.525 4.320 0.000 0.000 0.217 79 A C 1.804 179.405 177.584 0.028 0.000 1.153 79 A CA 1.210 53.258 52.037 0.018 0.000 0.692 79 A CB -0.176 18.849 19.000 0.041 0.000 0.799 79 A HN 0.376 nan 8.150 nan 0.000 0.458 80 L N -0.920 120.316 121.223 0.022 0.000 2.349 80 L HA 0.225 4.565 4.340 0.000 0.000 0.200 80 L C 0.438 177.316 176.870 0.013 0.000 1.064 80 L CA 1.301 56.151 54.840 0.017 0.000 0.821 80 L CB -0.774 41.290 42.059 0.008 0.000 1.027 80 L HN 0.273 nan 8.230 nan 0.000 0.476 81 K N 0.949 121.354 120.400 0.009 0.000 2.376 81 K HA 0.374 4.694 4.320 0.000 0.000 0.257 81 K C -0.556 176.047 176.600 0.005 0.000 0.939 81 K CA -0.520 55.773 56.287 0.009 0.000 0.809 81 K CB 2.028 34.535 32.500 0.011 0.000 1.121 81 K HN 0.040 nan 8.250 nan 0.000 0.425 82 Q N 2.255 122.057 119.800 0.004 0.000 2.315 82 Q HA -0.047 4.293 4.340 0.000 0.000 0.289 82 Q C -0.192 175.808 176.000 0.000 0.000 1.044 82 Q CA 0.610 56.413 55.803 -0.000 0.000 0.920 82 Q CB 0.468 29.205 28.738 -0.001 0.000 1.214 82 Q HN 0.369 nan 8.270 nan 0.000 0.392 83 Q N 1.850 121.648 119.800 -0.003 0.000 2.332 83 Q HA 0.047 4.387 4.340 0.000 0.000 0.263 83 Q C -0.647 175.355 176.000 0.003 0.000 0.979 83 Q CA -0.075 55.728 55.803 0.000 0.000 0.885 83 Q CB 0.646 29.381 28.738 -0.005 0.000 1.218 83 Q HN 0.395 nan 8.270 nan 0.000 0.405 84 D N 1.137 121.544 120.400 0.012 0.000 2.313 84 D HA 0.304 4.945 4.640 0.000 0.000 0.247 84 D C -0.677 175.638 176.300 0.024 0.000 1.094 84 D CA -0.195 53.815 54.000 0.016 0.000 0.925 84 D CB 1.431 42.244 40.800 0.022 0.000 1.188 84 D HN 0.105 nan 8.370 nan 0.000 0.430 85 V N 1.512 121.442 119.914 0.027 0.000 2.628 85 V HA 0.608 4.728 4.120 0.000 0.000 0.306 85 V C -0.050 176.105 176.094 0.101 0.000 1.045 85 V CA -0.698 61.634 62.300 0.053 0.000 0.905 85 V CB 2.251 34.075 31.823 0.001 0.000 0.997 85 V HN 0.289 nan 8.190 nan 0.000 0.436 86 V N 5.213 125.229 119.914 0.170 0.000 3.147 86 V HA 0.611 4.731 4.120 0.000 0.000 0.306 86 V C -2.694 173.538 176.094 0.230 0.000 1.209 86 V CA -2.309 60.100 62.300 0.182 0.000 1.023 86 V CB 3.474 35.352 31.823 0.091 0.000 1.059 86 V HN 0.776 nan 8.190 nan 0.000 0.435 87 P HA 0.208 nan 4.420 nan 0.000 0.271 87 P C -1.044 176.167 177.300 -0.148 0.000 1.216 87 P CA -0.017 62.987 63.100 -0.159 0.000 0.771 87 P CB 0.238 31.863 31.700 -0.125 0.000 0.864 88 N N 3.359 121.916 118.700 -0.240 0.000 2.317 88 N HA 0.039 4.779 4.740 0.000 0.000 0.245 88 N C 0.928 176.371 175.510 -0.110 0.000 1.294 88 N CA -0.026 52.945 53.050 -0.132 0.000 0.924 88 N CB -0.168 38.243 38.487 -0.127 0.000 1.186 88 N HN 0.211 nan 8.380 nan 0.000 0.495 89 L N -0.835 120.346 121.223 -0.070 0.000 2.027 89 L HA -0.098 4.242 4.340 0.000 0.000 0.206 89 L C 2.423 179.256 176.870 -0.062 0.000 1.074 89 L CA 1.741 56.549 54.840 -0.054 0.000 0.745 89 L CB -0.856 41.183 42.059 -0.034 0.000 0.898 89 L HN 0.755 nan 8.230 nan 0.000 0.433 90 A N -0.044 122.736 122.820 -0.067 0.000 2.070 90 A HA 0.008 4.328 4.320 0.000 0.000 0.220 90 A C 1.744 179.279 177.584 -0.081 0.000 1.159 90 A CA 1.154 53.153 52.037 -0.063 0.000 0.656 90 A CB -0.840 18.125 19.000 -0.058 0.000 0.800 90 A HN 0.612 nan 8.150 nan 0.000 0.453 91 G N -0.265 108.463 108.800 -0.121 0.000 2.212 91 G HA2 -0.247 3.713 3.960 0.000 0.000 0.255 91 G HA3 -0.247 3.713 3.960 0.000 0.000 0.255 91 G C -0.061 174.741 174.900 -0.163 0.000 1.062 91 G CA 0.779 45.791 45.100 -0.148 0.000 0.815 91 G HN 1.250 nan 8.290 nan 0.000 0.497 92 N N -1.316 117.268 118.700 -0.194 0.000 2.081 92 N HA 0.483 5.223 4.740 0.000 0.000 0.230 92 N C 0.737 176.134 175.510 -0.189 0.000 1.351 92 N CA 0.845 53.804 53.050 -0.153 0.000 0.840 92 N CB 0.529 38.968 38.487 -0.080 0.000 1.189 92 N HN 1.162 nan 8.380 nan 0.000 0.503 93 G N -0.824 107.759 108.800 -0.361 0.000 2.634 93 G HA2 0.643 4.603 3.960 0.000 0.000 0.309 93 G HA3 0.643 4.603 3.960 0.000 0.000 0.309 93 G C -1.962 172.498 174.900 -0.733 0.000 1.299 93 G CA -0.793 44.117 45.100 -0.317 0.000 0.798 93 G HN -0.001 nan 8.290 nan 0.000 0.490 94 F N -1.231 118.717 119.950 -0.003 0.000 2.620 94 F HA 0.725 5.252 4.527 0.000 0.000 0.320 94 F C -0.150 175.648 175.800 -0.003 0.000 1.069 94 F CA -0.962 57.036 58.000 -0.003 0.000 0.953 94 F CB 2.543 41.540 39.000 -0.004 0.000 1.322 94 F HN 0.403 nan 8.300 nan 0.000 0.479 95 V N 2.804 122.824 119.914 0.177 0.000 2.577 95 V HA 0.735 4.855 4.120 0.000 0.000 0.303 95 V C -1.665 174.490 176.094 0.101 0.000 1.042 95 V CA -0.575 61.784 62.300 0.099 0.000 0.872 95 V CB 1.725 33.578 31.823 0.049 0.000 0.998 95 V HN 0.543 nan 8.190 nan 0.000 0.423 96 V N 8.145 128.100 119.914 0.070 0.000 2.439 96 V HA 0.535 4.655 4.120 0.000 0.000 0.282 96 V C 0.095 176.209 176.094 0.033 0.000 1.039 96 V CA -0.281 62.047 62.300 0.046 0.000 0.913 96 V CB 1.470 33.308 31.823 0.026 0.000 0.983 96 V HN 0.774 nan 8.190 nan 0.000 0.460 97 I N 3.734 124.323 120.570 0.031 0.000 2.433 97 I HA 0.564 4.734 4.170 0.000 0.000 0.292 97 I C 0.908 177.037 176.117 0.020 0.000 1.001 97 I CA -0.389 60.927 61.300 0.027 0.000 1.119 97 I CB 1.843 39.862 38.000 0.031 0.000 1.289 97 I HN 0.696 nan 8.210 nan 0.000 0.438 98 G N 4.223 113.034 108.800 0.018 0.000 2.616 98 G HA2 0.333 4.293 3.960 0.000 0.000 0.268 98 G HA3 0.333 4.293 3.960 0.000 0.000 0.268 98 G C -0.442 174.472 174.900 0.022 0.000 1.213 98 G CA -0.385 44.723 45.100 0.014 0.000 0.926 98 G HN 0.472 nan 8.290 nan 0.000 0.523 99 Q N -0.334 119.478 119.800 0.020 0.000 2.259 99 Q HA 0.291 4.631 4.340 0.000 0.000 0.246 99 Q C 0.261 176.282 176.000 0.037 0.000 0.920 99 Q CA -0.328 55.491 55.803 0.027 0.000 0.895 99 Q CB 1.527 30.278 28.738 0.022 0.000 1.220 99 Q HN 0.432 nan 8.270 nan 0.000 0.439 100 S N 0.735 116.463 115.700 0.046 0.000 2.481 100 S HA 0.071 4.541 4.470 0.000 0.000 0.276 100 S C 1.202 175.847 174.600 0.075 0.000 1.247 100 S CA -0.031 58.207 58.200 0.063 0.000 1.053 100 S CB 0.276 63.514 63.200 0.063 0.000 0.925 100 S HN 0.644 nan 8.310 nan 0.000 0.491 101 T N 2.791 117.397 114.554 0.087 0.000 2.915 101 T HA -0.077 4.273 4.350 0.000 0.000 0.269 101 T C 1.872 176.685 174.700 0.188 0.000 1.071 101 T CA 1.358 63.520 62.100 0.104 0.000 1.132 101 T CB -0.442 68.466 68.868 0.067 0.000 0.878 101 T HN 0.518 nan 8.240 nan 0.000 0.479 102 S N 1.642 117.437 115.700 0.158 0.000 2.348 102 S HA -0.023 4.448 4.470 0.000 0.000 0.221 102 S C 2.804 177.470 174.600 0.109 0.000 1.033 102 S CA 1.503 59.788 58.200 0.142 0.000 1.010 102 S CB -0.737 62.529 63.200 0.109 0.000 0.891 102 S HN 0.822 nan 8.310 nan 0.000 0.442 103 R N 1.321 121.874 120.500 0.089 0.000 2.152 103 R HA 0.204 4.544 4.340 0.000 0.000 0.232 103 R C 1.116 177.462 176.300 0.076 0.000 1.117 103 R CA 0.982 57.123 56.100 0.068 0.000 0.981 103 R CB -1.280 29.053 30.300 0.055 0.000 0.870 103 R HN 0.487 nan 8.270 nan 0.000 0.451 104 M N 1.240 120.905 119.600 0.108 0.000 2.219 104 M HA 0.096 4.576 4.480 0.000 0.000 0.340 104 M C 1.145 177.511 176.300 0.111 0.000 1.135 104 M CA 0.685 56.059 55.300 0.124 0.000 0.976 104 M CB 0.202 32.918 32.600 0.195 0.000 1.713 104 M HN 0.646 nan 8.290 nan 0.000 0.457 105 R N 2.339 122.892 120.500 0.088 0.000 2.560 105 R HA 0.347 4.687 4.340 0.000 0.000 0.270 105 R C 0.778 177.125 176.300 0.077 0.000 1.074 105 R CA -0.303 55.832 56.100 0.059 0.000 1.140 105 R CB -0.322 30.004 30.300 0.043 0.000 1.073 105 R HN 0.697 nan 8.270 nan 0.000 0.527 106 V N 1.405 121.336 119.914 0.029 0.000 2.469 106 V HA -0.158 3.962 4.120 0.000 0.000 0.251 106 V C 2.661 178.792 176.094 0.063 0.000 1.064 106 V CA 2.605 64.914 62.300 0.016 0.000 1.066 106 V CB -0.698 31.109 31.823 -0.027 0.000 0.667 106 V HN 1.033 nan 8.190 nan 0.000 0.461 107 G N -0.333 108.498 108.800 0.052 0.000 2.403 107 G HA2 -0.151 3.809 3.960 0.000 0.000 0.216 107 G HA3 -0.151 3.809 3.960 0.000 0.000 0.216 107 G C 1.421 176.358 174.900 0.063 0.000 1.154 107 G CA 0.680 45.808 45.100 0.048 0.000 0.784 107 G HN 0.601 nan 8.290 nan 0.000 0.538 108 E N -0.156 120.090 120.200 0.077 0.000 2.008 108 E HA -0.035 4.315 4.350 0.000 0.000 0.191 108 E C 2.122 178.775 176.600 0.089 0.000 0.986 108 E CA 0.574 57.015 56.400 0.067 0.000 0.807 108 E CB -0.357 29.382 29.700 0.065 0.000 0.766 108 E HN 0.308 nan 8.360 nan 0.000 0.450 109 F N 2.307 122.242 119.950 -0.025 0.000 2.115 109 F HA -0.297 4.230 4.527 0.000 0.000 0.300 109 F C 2.256 178.022 175.800 -0.057 0.000 1.092 109 F CA 1.562 59.539 58.000 -0.040 0.000 1.245 109 F CB -0.450 38.532 39.000 -0.030 0.000 0.995 109 F HN -0.017 nan 8.300 nan 0.000 0.481 110 A N -0.197 122.800 122.820 0.296 0.000 1.908 110 A HA -0.230 4.090 4.320 0.000 0.000 0.218 110 A C 2.186 179.781 177.584 0.019 0.000 1.181 110 A CA 1.909 54.044 52.037 0.163 0.000 0.627 110 A CB -0.923 18.136 19.000 0.097 0.000 0.818 110 A HN 0.568 nan 8.150 nan 0.000 0.445 111 E N -0.877 119.323 120.200 -0.000 0.000 2.110 111 E HA -0.174 4.176 4.350 0.000 0.000 0.193 111 E C 1.939 178.477 176.600 -0.102 0.000 0.988 111 E CA 1.084 57.461 56.400 -0.038 0.000 0.804 111 E CB -0.229 29.463 29.700 -0.015 0.000 0.745 111 E HN 0.525 nan 8.360 nan 0.000 0.458 112 L N 1.059 122.182 121.223 -0.167 0.000 2.012 112 L HA -0.187 4.153 4.340 0.000 0.000 0.210 112 L C 1.990 178.650 176.870 -0.350 0.000 1.073 112 L CA 1.651 56.329 54.840 -0.270 0.000 0.748 112 L CB -0.550 41.266 42.059 -0.406 0.000 0.891 112 L HN 0.125 nan 8.230 nan 0.000 0.431 113 L N -0.263 120.747 121.223 -0.355 0.000 2.131 113 L HA -0.181 4.159 4.340 0.000 0.000 0.210 113 L C 2.948 179.656 176.870 -0.270 0.000 1.092 113 L CA 1.551 56.191 54.840 -0.334 0.000 0.759 113 L CB -1.116 40.812 42.059 -0.219 0.000 0.903 113 L HN 0.529 nan 8.230 nan 0.000 0.435 114 E N 0.280 120.370 120.200 -0.182 0.000 2.047 114 E HA -0.237 4.113 4.350 0.000 0.000 0.191 114 E C 1.994 178.521 176.600 -0.121 0.000 0.987 114 E CA 1.413 57.736 56.400 -0.127 0.000 0.799 114 E CB -0.821 28.837 29.700 -0.070 0.000 0.752 114 E HN 0.317 nan 8.360 nan 0.000 0.449 115 L N 0.627 121.770 121.223 -0.133 0.000 1.970 115 L HA -0.105 4.236 4.340 0.000 0.000 0.212 115 L C 2.617 179.369 176.870 -0.197 0.000 1.071 115 L CA 2.125 56.914 54.840 -0.086 0.000 0.751 115 L CB -0.523 41.503 42.059 -0.056 0.000 0.889 115 L HN 0.478 nan 8.230 nan 0.000 0.432 116 I N -0.697 119.538 120.570 -0.558 0.000 2.151 116 I HA -0.383 3.787 4.170 0.000 0.000 0.243 116 I C 2.948 178.926 176.117 -0.230 0.000 1.080 116 I CA 1.759 62.557 61.300 -0.836 0.000 1.339 116 I CB -1.223 36.237 38.000 -0.899 0.000 1.039 116 I HN 0.533 nan 8.210 nan 0.000 0.409 117 Q N 0.943 120.607 119.800 -0.227 0.000 2.079 117 Q HA -0.104 4.237 4.340 0.000 0.000 0.200 117 Q C 2.458 178.516 176.000 0.096 0.000 0.974 117 Q CA 1.871 57.590 55.803 -0.140 0.000 0.840 117 Q CB -1.099 27.467 28.738 -0.287 0.000 0.898 117 Q HN 0.652 nan 8.270 nan 0.000 0.430 118 A N -0.355 122.496 122.820 0.052 0.000 1.877 118 A HA 0.051 4.371 4.320 0.000 0.000 0.216 118 A C 2.124 179.801 177.584 0.156 0.000 1.186 118 A CA 1.592 53.686 52.037 0.096 0.000 0.620 118 A CB -0.627 18.419 19.000 0.077 0.000 0.822 118 A HN 0.779 nan 8.150 nan 0.000 0.443 119 F N 1.196 121.196 119.950 0.083 0.000 2.069 119 F HA -0.064 4.463 4.527 0.000 0.000 0.298 119 F C 2.309 178.174 175.800 0.108 0.000 1.113 119 F CA 1.861 59.946 58.000 0.141 0.000 1.214 119 F CB -0.754 38.425 39.000 0.299 0.000 0.978 119 F HN 0.190 nan 8.300 nan 0.000 0.474 120 G N -1.110 107.796 108.800 0.177 0.000 2.432 120 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 120 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 120 G C 1.602 176.444 174.900 -0.095 0.000 1.135 120 G CA 1.259 46.344 45.100 -0.025 0.000 0.767 120 G HN 0.416 nan 8.290 nan 0.000 0.550 121 T N 1.490 116.113 114.554 0.114 0.000 2.652 121 T HA -0.132 4.218 4.350 0.000 0.000 0.267 121 T C 2.198 176.873 174.700 -0.042 0.000 1.039 121 T CA 1.677 63.829 62.100 0.086 0.000 1.153 121 T CB -0.286 68.665 68.868 0.138 0.000 0.863 121 T HN 0.772 nan 8.240 nan 0.000 0.428 122 E N 0.613 120.766 120.200 -0.079 0.000 2.516 122 E HA -0.035 4.315 4.350 0.000 0.000 0.199 122 E C 1.735 178.235 176.600 -0.166 0.000 1.069 122 E CA 0.367 56.708 56.400 -0.099 0.000 0.876 122 E CB 0.028 29.683 29.700 -0.074 0.000 0.843 122 E HN 0.180 nan 8.360 nan 0.000 0.530 123 R N 0.186 120.532 120.500 -0.256 0.000 2.334 123 R HA 0.135 4.475 4.340 0.000 0.000 0.216 123 R C 1.133 177.312 176.300 -0.201 0.000 0.905 123 R CA 0.601 56.536 56.100 -0.276 0.000 1.064 123 R CB 0.443 30.479 30.300 -0.440 0.000 1.046 123 R HN 0.387 nan 8.270 nan 0.000 0.508 124 G N 1.198 109.890 108.800 -0.180 0.000 2.147 124 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 124 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 124 G C 0.170 174.931 174.900 -0.232 0.000 1.005 124 G CA 0.279 45.285 45.100 -0.157 0.000 0.713 124 G HN 0.149 nan 8.290 nan 0.000 0.515 125 V N 0.895 120.590 119.914 -0.366 0.000 2.529 125 V HA 0.215 4.335 4.120 0.000 0.000 0.292 125 V C 1.087 176.758 176.094 -0.704 0.000 1.028 125 V CA 0.535 62.488 62.300 -0.579 0.000 1.074 125 V CB 1.446 32.725 31.823 -0.906 0.000 0.958 125 V HN 0.438 nan 8.190 nan 0.000 0.481 126 K N 5.466 125.573 120.400 -0.488 0.000 2.262 126 K HA 0.191 4.511 4.320 0.000 0.000 0.282 126 K C -0.941 175.441 176.600 -0.362 0.000 1.066 126 K CA -0.503 55.585 56.287 -0.331 0.000 0.901 126 K CB 0.481 32.895 32.500 -0.143 0.000 1.089 126 K HN 0.645 nan 8.250 nan 0.000 0.476 127 W N 3.688 124.986 121.300 -0.003 0.000 2.345 127 W HA 0.025 4.685 4.660 0.000 0.000 0.308 127 W C 1.637 178.163 176.519 0.011 0.000 1.273 127 W CA -0.556 56.788 57.345 -0.002 0.000 1.243 127 W CB 1.076 30.531 29.460 -0.008 0.000 1.260 127 W HN 0.746 nan 8.180 nan 0.000 0.509 128 S N 0.321 116.172 115.700 0.252 0.000 2.383 128 S HA -0.252 4.218 4.470 0.000 0.000 0.227 128 S C 1.404 176.092 174.600 0.147 0.000 1.026 128 S CA 1.711 60.005 58.200 0.155 0.000 0.981 128 S CB -0.203 63.072 63.200 0.125 0.000 0.818 128 S HN 0.562 nan 8.310 nan 0.000 0.472 129 D N 1.587 122.090 120.400 0.170 0.000 2.117 129 D HA -0.058 4.582 4.640 0.000 0.000 0.197 129 D C 2.108 178.473 176.300 0.108 0.000 0.987 129 D CA 1.335 55.402 54.000 0.113 0.000 0.829 129 D CB -0.243 40.604 40.800 0.079 0.000 0.961 129 D HN 0.625 nan 8.370 nan 0.000 0.460 130 E N -0.163 120.123 120.200 0.142 0.000 2.110 130 E HA -0.144 4.206 4.350 0.000 0.000 0.193 130 E C 2.059 178.737 176.600 0.130 0.000 0.988 130 E CA 0.832 57.313 56.400 0.136 0.000 0.804 130 E CB -0.084 29.715 29.700 0.166 0.000 0.745 130 E HN 0.276 nan 8.360 nan 0.000 0.458 131 A N 1.487 124.381 122.820 0.125 0.000 1.877 131 A HA -0.216 4.104 4.320 0.000 0.000 0.216 131 A C 2.077 179.710 177.584 0.082 0.000 1.186 131 A CA 1.434 53.530 52.037 0.098 0.000 0.620 131 A CB -0.361 18.688 19.000 0.082 0.000 0.822 131 A HN 0.063 nan 8.150 nan 0.000 0.443 132 R N -1.267 119.275 120.500 0.071 0.000 2.070 132 R HA -0.099 4.242 4.340 0.000 0.000 0.232 132 R C 2.110 178.435 176.300 0.041 0.000 1.138 132 R CA 1.440 57.565 56.100 0.043 0.000 0.936 132 R CB -0.682 29.637 30.300 0.031 0.000 0.839 132 R HN 0.440 nan 8.270 nan 0.000 0.429 133 L N 0.789 122.052 121.223 0.067 0.000 2.089 133 L HA -0.235 4.105 4.340 0.000 0.000 0.213 133 L C 2.113 179.103 176.870 0.200 0.000 1.079 133 L CA 2.170 57.069 54.840 0.099 0.000 0.758 133 L CB -0.624 41.527 42.059 0.153 0.000 0.891 133 L HN 0.247 nan 8.230 nan 0.000 0.433 134 A N -1.445 121.497 122.820 0.205 0.000 2.014 134 A HA -0.043 4.277 4.320 0.000 0.000 0.218 134 A C 2.188 179.883 177.584 0.186 0.000 1.163 134 A CA 1.330 53.517 52.037 0.250 0.000 0.652 134 A CB -0.597 18.507 19.000 0.173 0.000 0.808 134 A HN 0.477 nan 8.150 nan 0.000 0.449 135 L N -0.875 120.406 121.223 0.096 0.000 2.395 135 L HA -0.055 4.285 4.340 0.000 0.000 0.218 135 L C 2.319 179.181 176.870 -0.015 0.000 1.130 135 L CA 0.707 55.577 54.840 0.049 0.000 0.826 135 L CB -0.229 41.846 42.059 0.027 0.000 0.941 135 L HN 0.451 nan 8.230 nan 0.000 0.451 136 E N -0.750 119.400 120.200 -0.084 0.000 2.112 136 E HA -0.175 4.176 4.350 0.000 0.000 0.190 136 E C 1.974 178.330 176.600 -0.407 0.000 0.979 136 E CA 1.068 57.305 56.400 -0.271 0.000 0.814 136 E CB -0.050 29.418 29.700 -0.387 0.000 0.762 136 E HN 0.491 nan 8.360 nan 0.000 0.460 137 W N 1.523 122.759 121.300 -0.108 0.000 2.436 137 W HA -0.040 4.620 4.660 0.000 0.000 0.284 137 W C 2.374 178.824 176.519 -0.115 0.000 1.225 137 W CA 0.472 57.706 57.345 -0.185 0.000 1.271 137 W CB 0.135 29.627 29.460 0.053 0.000 1.114 137 W HN -0.050 nan 8.180 nan 0.000 0.559 138 K N 0.397 120.920 120.400 0.205 0.000 2.147 138 K HA -0.139 4.181 4.320 0.000 0.000 0.205 138 K C 2.039 178.689 176.600 0.084 0.000 1.049 138 K CA 1.437 57.837 56.287 0.187 0.000 0.936 138 K CB -0.177 32.405 32.500 0.137 0.000 0.722 138 K HN 0.114 nan 8.250 nan 0.000 0.446 139 A N 0.802 123.602 122.820 -0.032 0.000 1.975 139 A HA -0.044 4.276 4.320 0.000 0.000 0.215 139 A C 2.036 179.537 177.584 -0.137 0.000 1.170 139 A CA 0.648 52.641 52.037 -0.073 0.000 0.656 139 A CB -0.301 18.635 19.000 -0.107 0.000 0.821 139 A HN 0.250 nan 8.150 nan 0.000 0.449 140 R N -0.975 119.340 120.500 -0.310 0.000 2.070 140 R HA -0.127 4.213 4.340 0.000 0.000 0.232 140 R C 0.503 176.648 176.300 -0.259 0.000 1.138 140 R CA 1.086 56.908 56.100 -0.463 0.000 0.936 140 R CB -0.224 29.521 30.300 -0.924 0.000 0.839 140 R HN 0.652 nan 8.270 nan 0.000 0.429 141 W N 0.000 121.363 121.300 0.105 0.000 2.388 141 W HA 0.000 4.660 4.660 0.000 0.000 0.303 141 W CA 0.000 57.404 57.345 0.098 0.000 1.226 141 W CB 0.000 29.536 29.460 0.126 0.000 1.126 141 W HN 0.000 nan 8.180 nan 0.000 0.535