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 1iq6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AQSLEVGQKA RLSKRFGAAE VAAFAALSED FNPLHLDPAF AATTAFERPI DATA SEQUENCE VHGMLLASLF SGLLGQQLPG KGSIYLGQSL SFKLPVFVGD EVTAEVEVTA DATA SEQUENCE LREDKPIATL TTRIFTQGGA LAVTGEAVVK LP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 Q N -0.908 118.886 119.800 -0.009 0.000 3.071 3 Q HA 0.588 4.929 4.340 0.001 0.000 0.204 3 Q C 0.924 176.919 176.000 -0.008 0.000 1.165 3 Q CA 0.458 56.256 55.803 -0.008 0.000 0.372 3 Q CB 0.275 29.008 28.738 -0.009 0.000 5.650 3 Q HN 0.318 nan 8.270 nan 0.000 0.309 4 S N -0.057 115.638 115.700 -0.009 0.000 2.527 4 S HA 0.115 4.585 4.470 0.001 0.000 0.222 4 S C 0.454 175.048 174.600 -0.010 0.000 0.985 4 S CA -0.221 57.974 58.200 -0.008 0.000 0.921 4 S CB -0.133 63.062 63.200 -0.008 0.000 0.772 4 S HN 0.322 nan 8.310 nan 0.000 0.529 5 L N 3.547 124.763 121.223 -0.012 0.000 2.367 5 L HA 0.288 4.629 4.340 0.001 0.000 0.275 5 L C 0.012 176.874 176.870 -0.014 0.000 1.129 5 L CA 0.388 55.219 54.840 -0.015 0.000 0.839 5 L CB 0.318 42.366 42.059 -0.018 0.000 1.133 5 L HN 0.235 nan 8.230 nan 0.000 0.453 6 E N 2.970 123.162 120.200 -0.014 0.000 2.412 6 E HA 0.385 4.735 4.350 0.001 0.000 0.279 6 E C -1.296 175.296 176.600 -0.013 0.000 0.984 6 E CA -1.157 55.235 56.400 -0.013 0.000 0.788 6 E CB 1.202 30.896 29.700 -0.010 0.000 1.277 6 E HN 0.226 nan 8.360 nan 0.000 0.455 7 V N 1.550 121.456 119.914 -0.013 0.000 2.644 7 V HA 0.238 4.358 4.120 0.001 0.000 0.305 7 V C 1.434 177.521 176.094 -0.011 0.000 1.053 7 V CA 2.052 64.344 62.300 -0.013 0.000 1.186 7 V CB 0.072 31.888 31.823 -0.011 0.000 0.895 7 V HN 1.094 nan 8.190 nan 0.000 0.490 8 G N 3.180 111.973 108.800 -0.011 0.000 2.284 8 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 8 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 8 G C 0.196 175.092 174.900 -0.006 0.000 1.009 8 G CA 0.030 45.126 45.100 -0.007 0.000 0.625 8 G HN 0.655 nan 8.290 nan 0.000 0.501 9 Q N 1.104 120.899 119.800 -0.009 0.000 2.330 9 Q HA 0.495 4.836 4.340 0.001 0.000 0.279 9 Q C 0.038 176.034 176.000 -0.007 0.000 1.024 9 Q CA 0.674 56.472 55.803 -0.008 0.000 0.900 9 Q CB 0.553 29.285 28.738 -0.011 0.000 1.221 9 Q HN 0.485 nan 8.270 nan 0.000 0.396 10 K N 0.528 120.928 120.400 -0.001 0.000 2.443 10 K HA 0.845 5.165 4.320 0.001 0.000 0.251 10 K C -1.418 175.187 176.600 0.009 0.000 0.972 10 K CA -0.825 55.465 56.287 0.006 0.000 0.833 10 K CB 2.132 34.641 32.500 0.015 0.000 1.317 10 K HN 0.604 nan 8.250 nan 0.000 0.441 11 A N 1.564 124.395 122.820 0.019 0.000 2.520 11 A HA 0.743 5.064 4.320 0.001 0.000 0.298 11 A C -1.341 176.272 177.584 0.047 0.000 1.051 11 A CA -0.874 51.178 52.037 0.024 0.000 0.690 11 A CB 1.409 20.418 19.000 0.016 0.000 1.281 11 A HN 0.876 nan 8.150 nan 0.000 0.402 12 R N 0.044 120.572 120.500 0.048 0.000 2.795 12 R HA 0.904 5.244 4.340 0.001 0.000 0.268 12 R C -1.556 174.774 176.300 0.050 0.000 1.041 12 R CA -0.815 55.326 56.100 0.069 0.000 0.927 12 R CB 1.162 31.508 30.300 0.076 0.000 1.235 12 R HN 1.377 nan 8.270 nan 0.000 0.463 13 L N -2.819 118.438 121.223 0.056 0.000 2.671 13 L HA 0.765 5.105 4.340 0.001 0.000 0.259 13 L C -1.337 175.542 176.870 0.015 0.000 1.021 13 L CA -0.628 54.227 54.840 0.024 0.000 0.871 13 L CB 2.233 44.301 42.059 0.015 0.000 1.472 13 L HN 0.683 nan 8.230 nan 0.000 0.410 14 S N 0.274 115.962 115.700 -0.021 0.000 2.526 14 S HA 0.861 5.331 4.470 0.001 0.000 0.293 14 S C -1.119 173.415 174.600 -0.110 0.000 1.092 14 S CA -0.748 57.428 58.200 -0.041 0.000 0.980 14 S CB 1.758 64.943 63.200 -0.025 0.000 1.048 14 S HN 0.765 nan 8.310 nan 0.000 0.483 15 K N 1.319 121.611 120.400 -0.180 0.000 2.542 15 K HA 0.389 4.709 4.320 0.001 0.000 0.259 15 K C -1.525 174.853 176.600 -0.370 0.000 0.932 15 K CA -0.614 55.472 56.287 -0.335 0.000 0.820 15 K CB 1.701 33.862 32.500 -0.565 0.000 1.345 15 K HN 0.571 nan 8.250 nan 0.000 0.432 16 R N 4.848 125.162 120.500 -0.310 0.000 2.272 16 R HA 0.271 4.611 4.340 0.001 0.000 0.323 16 R C -1.279 174.918 176.300 -0.170 0.000 1.002 16 R CA -0.441 55.555 56.100 -0.174 0.000 0.900 16 R CB 0.241 30.501 30.300 -0.067 0.000 1.151 16 R HN 0.447 nan 8.270 nan 0.000 0.507 17 F N 2.680 122.626 119.950 -0.006 0.000 2.472 17 F HA 0.267 4.795 4.527 0.003 0.000 0.364 17 F C 1.431 177.239 175.800 0.014 0.000 1.090 17 F CA 0.110 58.103 58.000 -0.012 0.000 1.188 17 F CB 1.217 40.189 39.000 -0.046 0.000 1.105 17 F HN 0.569 nan 8.300 nan 0.000 0.536 18 G N 1.447 110.374 108.800 0.212 0.000 2.531 18 G HA2 0.462 4.422 3.960 0.001 0.000 0.313 18 G HA3 0.462 4.422 3.960 0.001 0.000 0.313 18 G C 0.742 175.724 174.900 0.137 0.000 1.238 18 G CA -0.257 44.928 45.100 0.142 0.000 0.994 18 G HN 0.771 nan 8.290 nan 0.000 0.493 19 A N -0.328 122.558 122.820 0.110 0.000 1.883 19 A HA 0.071 4.391 4.320 0.001 0.000 0.217 19 A C 2.732 180.374 177.584 0.097 0.000 1.186 19 A CA 2.832 54.931 52.037 0.103 0.000 0.624 19 A CB -0.978 18.075 19.000 0.088 0.000 0.822 19 A HN 1.343 nan 8.150 nan 0.000 0.444 20 A N -0.361 122.512 122.820 0.088 0.000 1.902 20 A HA -0.181 4.139 4.320 0.001 0.000 0.217 20 A C 1.918 179.552 177.584 0.084 0.000 1.181 20 A CA 1.756 53.840 52.037 0.079 0.000 0.623 20 A CB -0.532 18.509 19.000 0.067 0.000 0.818 20 A HN 0.654 nan 8.150 nan 0.000 0.443 21 E N -0.480 119.783 120.200 0.105 0.000 2.072 21 E HA -0.095 4.255 4.350 0.001 0.000 0.191 21 E C 1.931 178.560 176.600 0.048 0.000 0.985 21 E CA 1.168 57.635 56.400 0.112 0.000 0.801 21 E CB -0.221 29.618 29.700 0.232 0.000 0.750 21 E HN 0.386 nan 8.360 nan 0.000 0.452 22 V N 1.291 121.237 119.914 0.053 0.000 2.427 22 V HA -0.252 3.868 4.120 0.001 0.000 0.248 22 V C 2.267 178.413 176.094 0.087 0.000 1.051 22 V CA 1.773 64.098 62.300 0.042 0.000 1.048 22 V CB -0.626 31.264 31.823 0.112 0.000 0.666 22 V HN 0.322 nan 8.190 nan 0.000 0.456 23 A N -0.008 122.869 122.820 0.096 0.000 1.930 23 A HA -0.049 4.271 4.320 0.001 0.000 0.217 23 A C 2.418 180.030 177.584 0.048 0.000 1.175 23 A CA 1.858 53.954 52.037 0.099 0.000 0.627 23 A CB -0.662 18.398 19.000 0.100 0.000 0.815 23 A HN 0.547 nan 8.150 nan 0.000 0.443 24 A N -1.275 121.566 122.820 0.035 0.000 1.902 24 A HA -0.034 4.287 4.320 0.001 0.000 0.217 24 A C 2.023 179.570 177.584 -0.061 0.000 1.181 24 A CA 1.558 53.600 52.037 0.008 0.000 0.623 24 A CB -0.670 18.349 19.000 0.032 0.000 0.818 24 A HN 0.640 nan 8.150 nan 0.000 0.443 25 F N 0.912 120.713 119.950 -0.248 0.000 2.186 25 F HA 0.027 4.555 4.527 0.002 0.000 0.299 25 F C 2.461 177.956 175.800 -0.509 0.000 1.090 25 F CA 0.825 58.579 58.000 -0.409 0.000 1.307 25 F CB -0.348 38.288 39.000 -0.606 0.000 1.019 25 F HN 0.244 nan 8.300 nan 0.000 0.489 26 A N 0.400 122.949 122.820 -0.453 0.000 1.908 26 A HA -0.095 4.226 4.320 0.001 0.000 0.218 26 A C 2.426 179.551 177.584 -0.765 0.000 1.181 26 A CA 1.819 53.517 52.037 -0.565 0.000 0.627 26 A CB -1.525 17.369 19.000 -0.177 0.000 0.818 26 A HN 0.465 nan 8.150 nan 0.000 0.445 27 A N -0.429 122.190 122.820 -0.335 0.000 1.898 27 A HA 0.005 4.326 4.320 0.001 0.000 0.216 27 A C 2.178 179.614 177.584 -0.247 0.000 1.181 27 A CA 1.443 53.406 52.037 -0.123 0.000 0.620 27 A CB -0.531 18.491 19.000 0.037 0.000 0.819 27 A HN 0.470 nan 8.150 nan 0.000 0.442 28 L N 0.173 121.177 121.223 -0.366 0.000 2.027 28 L HA -0.146 4.195 4.340 0.001 0.000 0.206 28 L C 2.925 179.509 176.870 -0.477 0.000 1.074 28 L CA 1.668 56.285 54.840 -0.370 0.000 0.745 28 L CB -0.375 41.454 42.059 -0.383 0.000 0.898 28 L HN 0.587 nan 8.230 nan 0.000 0.433 29 S N -2.062 113.170 115.700 -0.779 0.000 2.496 29 S HA -0.065 4.405 4.470 0.001 0.000 0.224 29 S C 0.840 175.145 174.600 -0.491 0.000 0.996 29 S CA 0.215 57.994 58.200 -0.702 0.000 0.927 29 S CB 0.124 62.694 63.200 -1.050 0.000 0.774 29 S HN 0.412 nan 8.310 nan 0.000 0.524 30 E N 0.417 120.265 120.200 -0.587 0.000 3.413 30 E HA -0.164 4.186 4.350 0.001 0.000 0.300 30 E C -0.731 175.499 176.600 -0.616 0.000 0.891 30 E CA 1.064 57.158 56.400 -0.509 0.000 1.050 30 E CB -2.039 27.586 29.700 -0.125 0.000 1.534 30 E HN 0.707 nan 8.360 nan 0.000 0.436 31 D N 0.045 120.036 120.400 -0.683 0.000 2.485 31 D HA 0.224 4.864 4.640 0.001 0.000 0.221 31 D C -0.151 175.962 176.300 -0.312 0.000 1.112 31 D CA -0.471 53.346 54.000 -0.306 0.000 0.911 31 D CB -0.463 40.312 40.800 -0.042 0.000 1.019 31 D HN -0.035 nan 8.370 nan 0.000 0.516 32 F N 1.921 121.904 119.950 0.056 0.000 2.916 32 F HA 0.196 4.720 4.527 -0.005 0.000 0.294 32 F C 1.248 177.040 175.800 -0.013 0.000 1.189 32 F CA -0.906 57.118 58.000 0.040 0.000 1.369 32 F CB -0.344 38.648 39.000 -0.013 0.000 0.961 32 F HN 0.164 nan 8.300 nan 0.000 0.508 33 N N 3.683 122.440 118.700 0.095 0.000 2.411 33 N HA -0.020 4.721 4.740 0.001 0.000 0.261 33 N C -1.270 174.141 175.510 -0.165 0.000 1.248 33 N CA -1.209 51.785 53.050 -0.094 0.000 0.885 33 N CB 1.132 39.484 38.487 -0.224 0.000 1.062 33 N HN 0.040 nan 8.380 nan 0.000 0.471 34 P HA -0.155 nan 4.420 nan 0.000 0.222 34 P C 1.517 178.746 177.300 -0.118 0.000 1.147 34 P CA 0.445 63.357 63.100 -0.314 0.000 0.790 34 P CB 0.370 31.596 31.700 -0.790 0.000 0.780 35 L N -0.090 121.037 121.223 -0.160 0.000 2.191 35 L HA -0.119 4.221 4.340 0.001 0.000 0.212 35 L C 2.133 178.864 176.870 -0.231 0.000 1.103 35 L CA 1.953 56.747 54.840 -0.078 0.000 0.769 35 L CB -1.245 40.651 42.059 -0.273 0.000 0.908 35 L HN 0.032 nan 8.230 nan 0.000 0.438 36 H N -1.575 117.421 119.070 -0.124 0.000 2.582 36 H HA 0.233 4.788 4.556 -0.001 0.000 0.269 36 H C 1.775 177.095 175.328 -0.014 0.000 0.962 36 H CA 1.145 57.098 56.048 -0.158 0.000 1.230 36 H CB 0.436 29.944 29.762 -0.423 0.000 1.445 36 H HN 0.376 nan 8.280 nan 0.000 0.528 37 L N -0.491 120.801 121.223 0.115 0.000 2.717 37 L HA 0.194 4.534 4.340 0.001 0.000 0.239 37 L C 0.297 177.225 176.870 0.098 0.000 1.086 37 L CA 0.087 54.998 54.840 0.119 0.000 0.897 37 L CB 0.874 43.011 42.059 0.130 0.000 1.214 37 L HN -0.091 nan 8.230 nan 0.000 0.508 38 D N 0.867 121.326 120.400 0.097 0.000 2.441 38 D HA 0.221 4.862 4.640 0.001 0.000 0.231 38 D C -1.976 174.418 176.300 0.157 0.000 1.073 38 D CA -1.817 52.255 54.000 0.120 0.000 0.850 38 D CB 2.303 43.173 40.800 0.117 0.000 1.062 38 D HN -0.179 nan 8.370 nan 0.000 0.524 39 P HA -0.112 nan 4.420 nan 0.000 0.216 39 P C 1.039 178.397 177.300 0.096 0.000 1.150 39 P CA 1.243 64.403 63.100 0.101 0.000 0.837 39 P CB 0.357 32.102 31.700 0.074 0.000 0.786 40 A N -1.231 121.650 122.820 0.102 0.000 1.877 40 A HA -0.204 4.116 4.320 0.001 0.000 0.216 40 A C 2.127 179.775 177.584 0.107 0.000 1.186 40 A CA 1.413 53.503 52.037 0.088 0.000 0.620 40 A CB -1.798 17.255 19.000 0.087 0.000 0.822 40 A HN 0.158 nan 8.150 nan 0.000 0.443 41 F N 0.995 120.958 119.950 0.021 0.000 2.113 41 F HA -0.024 4.504 4.527 0.002 0.000 0.297 41 F C 2.531 178.350 175.800 0.032 0.000 1.103 41 F CA 1.237 59.249 58.000 0.020 0.000 1.248 41 F CB -0.501 38.505 39.000 0.010 0.000 0.999 41 F HN 0.242 nan 8.300 nan 0.000 0.475 42 A N 0.567 123.459 122.820 0.121 0.000 1.986 42 A HA -0.166 4.155 4.320 0.001 0.000 0.220 42 A C 2.347 179.916 177.584 -0.025 0.000 1.171 42 A CA 1.846 53.917 52.037 0.057 0.000 0.640 42 A CB -1.624 17.464 19.000 0.147 0.000 0.811 42 A HN 0.542 nan 8.150 nan 0.000 0.451 43 A N -0.495 122.307 122.820 -0.030 0.000 2.125 43 A HA -0.023 4.298 4.320 0.001 0.000 0.219 43 A C 2.171 179.701 177.584 -0.090 0.000 1.156 43 A CA 2.074 54.088 52.037 -0.039 0.000 0.671 43 A CB -1.042 17.947 19.000 -0.020 0.000 0.794 43 A HN 0.834 nan 8.150 nan 0.000 0.459 44 T N -2.660 111.783 114.554 -0.185 0.000 3.107 44 T HA 0.180 4.531 4.350 0.001 0.000 0.249 44 T C 0.774 175.343 174.700 -0.219 0.000 1.096 44 T CA 0.743 62.717 62.100 -0.210 0.000 1.012 44 T CB -0.729 67.973 68.868 -0.276 0.000 0.977 44 T HN 0.535 nan 8.240 nan 0.000 0.527 45 T N -2.267 112.174 114.554 -0.189 0.000 2.949 45 T HA 0.768 5.118 4.350 0.001 0.000 0.287 45 T C 1.548 176.212 174.700 -0.061 0.000 1.034 45 T CA -0.348 61.688 62.100 -0.107 0.000 1.018 45 T CB 1.454 70.326 68.868 0.007 0.000 1.135 45 T HN 0.026 nan 8.240 nan 0.000 0.532 46 A N -0.119 122.620 122.820 -0.136 0.000 2.067 46 A HA 0.160 4.480 4.320 0.001 0.000 0.219 46 A C 1.686 179.163 177.584 -0.179 0.000 1.158 46 A CA 0.783 52.696 52.037 -0.206 0.000 0.661 46 A CB -1.192 17.614 19.000 -0.324 0.000 0.801 46 A HN 0.796 nan 8.150 nan 0.000 0.452 47 F N -0.688 119.301 119.950 0.064 0.000 2.407 47 F HA -0.015 4.512 4.527 -0.000 0.000 0.299 47 F C 1.555 177.467 175.800 0.187 0.000 1.097 47 F CA 1.198 59.313 58.000 0.192 0.000 1.422 47 F CB -0.107 39.001 39.000 0.180 0.000 1.067 47 F HN 0.362 nan 8.300 nan 0.000 0.539 48 E N -1.019 119.305 120.200 0.207 0.000 4.976 48 E HA -0.297 4.054 4.350 0.001 0.000 0.222 48 E C 0.470 177.118 176.600 0.081 0.000 0.944 48 E CA 1.429 57.876 56.400 0.078 0.000 1.778 48 E CB -0.909 28.791 29.700 -0.000 0.000 1.790 48 E HN 0.411 nan 8.360 nan 0.000 0.404 49 R N 0.050 120.656 120.500 0.178 0.000 2.808 49 R HA 0.430 4.770 4.340 0.001 0.000 0.272 49 R C -2.904 173.575 176.300 0.298 0.000 0.995 49 R CA -2.221 53.976 56.100 0.162 0.000 0.917 49 R CB 1.699 32.008 30.300 0.016 0.000 1.217 49 R HN -0.186 nan 8.270 nan 0.000 0.471 50 P HA 0.038 nan 4.420 nan 0.000 0.266 50 P C -0.675 176.738 177.300 0.189 0.000 1.195 50 P CA 0.199 63.397 63.100 0.164 0.000 0.768 50 P CB 0.375 32.160 31.700 0.140 0.000 0.838 51 I N -0.590 119.997 120.570 0.027 0.000 2.797 51 I HA 0.561 4.731 4.170 0.001 0.000 0.307 51 I C -0.566 175.569 176.117 0.029 0.000 1.033 51 I CA -1.451 59.805 61.300 -0.073 0.000 1.071 51 I CB 1.894 39.663 38.000 -0.385 0.000 1.255 51 I HN -0.089 nan 8.210 nan 0.000 0.445 52 V N 3.221 123.098 119.914 -0.062 0.000 2.686 52 V HA 0.102 4.222 4.120 0.001 0.000 0.295 52 V C 0.022 175.933 176.094 -0.305 0.000 1.055 52 V CA -0.170 62.053 62.300 -0.129 0.000 1.050 52 V CB 0.171 31.932 31.823 -0.104 0.000 0.984 52 V HN 0.642 nan 8.190 nan 0.000 0.482 53 H N 2.826 121.490 119.070 -0.676 0.000 3.034 53 H HA 0.108 4.663 4.556 -0.001 0.000 0.324 53 H C 1.394 176.390 175.328 -0.554 0.000 1.015 53 H CA 0.985 56.567 56.048 -0.776 0.000 1.429 53 H CB 0.453 29.832 29.762 -0.638 0.000 1.429 53 H HN 0.803 nan 8.280 nan 0.000 0.585 54 G N 2.908 111.461 108.800 -0.410 0.000 2.442 54 G HA2 -0.259 3.702 3.960 0.001 0.000 0.219 54 G HA3 -0.259 3.702 3.960 0.001 0.000 0.219 54 G C 1.368 176.153 174.900 -0.191 0.000 1.141 54 G CA 0.530 45.367 45.100 -0.438 0.000 0.763 54 G HN 0.478 nan 8.290 nan 0.000 0.554 55 M N -0.129 119.328 119.600 -0.238 0.000 2.476 55 M HA 0.158 4.639 4.480 0.001 0.000 0.262 55 M C 2.264 178.252 176.300 -0.520 0.000 1.079 55 M CA 0.462 55.685 55.300 -0.128 0.000 1.104 55 M CB -0.570 32.094 32.600 0.105 0.000 1.409 55 M HN 0.301 nan 8.290 nan 0.000 0.467 56 L N 0.390 120.984 121.223 -1.049 0.000 2.131 56 L HA -0.032 4.308 4.340 0.001 0.000 0.206 56 L C 2.009 178.415 176.870 -0.773 0.000 1.087 56 L CA 1.540 55.491 54.840 -1.482 0.000 0.767 56 L CB -0.727 40.263 42.059 -1.782 0.000 0.917 56 L HN 0.187 nan 8.230 nan 0.000 0.441 57 L N -0.302 120.628 121.223 -0.487 0.000 2.017 57 L HA -0.169 4.172 4.340 0.001 0.000 0.208 57 L C 2.647 179.305 176.870 -0.354 0.000 1.073 57 L CA 1.293 55.995 54.840 -0.230 0.000 0.745 57 L CB -1.025 40.957 42.059 -0.128 0.000 0.894 57 L HN 0.357 nan 8.230 nan 0.000 0.432 58 A N 0.091 122.708 122.820 -0.339 0.000 2.070 58 A HA -0.199 4.121 4.320 0.001 0.000 0.220 58 A C 2.498 179.874 177.584 -0.348 0.000 1.159 58 A CA 1.681 53.437 52.037 -0.469 0.000 0.656 58 A CB -0.626 18.336 19.000 -0.064 0.000 0.800 58 A HN 0.549 nan 8.150 nan 0.000 0.453 59 S N 0.162 115.727 115.700 -0.225 0.000 2.419 59 S HA -0.118 4.352 4.470 0.001 0.000 0.235 59 S C 1.763 176.353 174.600 -0.016 0.000 1.019 59 S CA 1.357 59.513 58.200 -0.074 0.000 0.982 59 S CB -0.760 62.378 63.200 -0.103 0.000 0.789 59 S HN 0.503 nan 8.310 nan 0.000 0.490 60 L N -0.286 120.875 121.223 -0.104 0.000 2.191 60 L HA -0.018 4.323 4.340 0.001 0.000 0.212 60 L C 2.337 179.264 176.870 0.094 0.000 1.103 60 L CA 1.331 56.159 54.840 -0.021 0.000 0.769 60 L CB -0.700 41.319 42.059 -0.066 0.000 0.908 60 L HN 0.344 nan 8.230 nan 0.000 0.438 61 F N -1.137 118.867 119.950 0.090 0.000 2.234 61 F HA -0.226 4.301 4.527 0.000 0.000 0.299 61 F C 2.885 178.740 175.800 0.092 0.000 1.087 61 F CA 0.795 58.850 58.000 0.091 0.000 1.340 61 F CB -0.226 38.856 39.000 0.136 0.000 1.031 61 F HN 0.036 nan 8.300 nan 0.000 0.500 62 S N 0.135 116.033 115.700 0.330 0.000 2.383 62 S HA -0.094 4.377 4.470 0.001 0.000 0.227 62 S C 2.300 176.974 174.600 0.123 0.000 1.026 62 S CA 1.235 59.587 58.200 0.254 0.000 0.981 62 S CB -0.737 62.638 63.200 0.293 0.000 0.818 62 S HN 0.416 nan 8.310 nan 0.000 0.472 63 G N 1.351 110.221 108.800 0.117 0.000 2.418 63 G HA2 -0.101 3.859 3.960 0.001 0.000 0.217 63 G HA3 -0.101 3.859 3.960 0.001 0.000 0.217 63 G C 1.392 176.328 174.900 0.061 0.000 1.158 63 G CA 0.740 45.886 45.100 0.077 0.000 0.771 63 G HN 0.495 nan 8.290 nan 0.000 0.545 64 L N -0.219 121.056 121.223 0.086 0.000 2.027 64 L HA 0.041 4.381 4.340 0.001 0.000 0.206 64 L C 2.895 179.772 176.870 0.011 0.000 1.074 64 L CA 0.603 55.481 54.840 0.063 0.000 0.745 64 L CB -0.344 41.781 42.059 0.110 0.000 0.898 64 L HN 0.180 nan 8.230 nan 0.000 0.433 65 L N -0.805 120.405 121.223 -0.022 0.000 2.109 65 L HA -0.072 4.269 4.340 0.001 0.000 0.207 65 L C 2.524 179.340 176.870 -0.090 0.000 1.086 65 L CA 1.276 56.050 54.840 -0.109 0.000 0.760 65 L CB -0.932 40.962 42.059 -0.276 0.000 0.910 65 L HN 0.290 nan 8.230 nan 0.000 0.437 66 G N -1.651 107.117 108.800 -0.055 0.000 2.551 66 G HA2 -0.106 3.855 3.960 0.001 0.000 0.216 66 G HA3 -0.106 3.855 3.960 0.001 0.000 0.216 66 G C 1.511 176.405 174.900 -0.009 0.000 1.137 66 G CA 0.133 45.216 45.100 -0.029 0.000 0.798 66 G HN 0.222 nan 8.290 nan 0.000 0.536 67 Q N -0.949 118.850 119.800 -0.001 0.000 2.245 67 Q HA 0.248 4.588 4.340 0.001 0.000 0.236 67 Q C 1.786 177.786 176.000 0.000 0.000 0.842 67 Q CA 0.254 56.059 55.803 0.003 0.000 0.945 67 Q CB 0.958 29.703 28.738 0.013 0.000 1.122 67 Q HN 0.535 nan 8.270 nan 0.000 0.506 68 Q N -0.768 119.030 119.800 -0.003 0.000 2.517 68 Q HA 0.361 4.702 4.340 0.001 0.000 0.188 68 Q C -0.110 175.883 176.000 -0.013 0.000 0.736 68 Q CA 0.110 55.910 55.803 -0.003 0.000 0.834 68 Q CB 1.354 30.095 28.738 0.006 0.000 1.198 68 Q HN 0.054 nan 8.270 nan 0.000 0.596 69 L N 2.029 123.240 121.223 -0.020 0.000 2.404 69 L HA 0.331 4.672 4.340 0.001 0.000 0.272 69 L C -2.263 174.575 176.870 -0.054 0.000 0.980 69 L CA -1.594 53.227 54.840 -0.031 0.000 0.836 69 L CB 2.376 44.420 42.059 -0.025 0.000 1.238 69 L HN 0.017 nan 8.230 nan 0.000 0.408 70 P HA 0.028 nan 4.420 nan 0.000 0.229 70 P C 0.704 177.983 177.300 -0.035 0.000 1.160 70 P CA 0.689 63.762 63.100 -0.045 0.000 0.777 70 P CB 0.381 32.052 31.700 -0.049 0.000 0.814 71 G N 0.116 108.893 108.800 -0.038 0.000 2.582 71 G HA2 -0.169 3.791 3.960 0.001 0.000 0.222 71 G HA3 -0.169 3.791 3.960 0.001 0.000 0.222 71 G C -0.993 173.894 174.900 -0.023 0.000 1.311 71 G CA -0.491 44.594 45.100 -0.025 0.000 0.915 71 G HN 0.416 nan 8.290 nan 0.000 0.528 72 K N 0.268 120.660 120.400 -0.013 0.000 2.530 72 K HA 0.377 4.698 4.320 0.001 0.000 0.280 72 K C 1.310 177.904 176.600 -0.010 0.000 1.004 72 K CA 0.998 57.280 56.287 -0.008 0.000 1.071 72 K CB 0.358 32.856 32.500 -0.002 0.000 0.876 72 K HN 2.648 nan 8.250 nan 0.000 0.487 73 G N 1.677 110.473 108.800 -0.007 0.000 2.234 73 G HA2 -0.280 3.681 3.960 0.001 0.000 0.235 73 G HA3 -0.280 3.681 3.960 0.001 0.000 0.235 73 G C 0.002 174.895 174.900 -0.012 0.000 0.997 73 G CA 0.122 45.219 45.100 -0.006 0.000 0.623 73 G HN 0.687 nan 8.290 nan 0.000 0.514 74 S N 0.317 116.002 115.700 -0.025 0.000 2.572 74 S HA 0.611 5.081 4.470 0.001 0.000 0.279 74 S C 0.255 174.835 174.600 -0.033 0.000 1.341 74 S CA 0.354 58.529 58.200 -0.043 0.000 1.043 74 S CB 0.943 64.095 63.200 -0.079 0.000 0.887 74 S HN 0.459 nan 8.310 nan 0.000 0.516 75 I N 1.853 122.408 120.570 -0.026 0.000 2.499 75 I HA 0.273 4.444 4.170 0.001 0.000 0.288 75 I C -0.889 175.257 176.117 0.048 0.000 1.048 75 I CA -0.651 60.662 61.300 0.021 0.000 1.062 75 I CB 1.429 39.450 38.000 0.036 0.000 1.238 75 I HN 0.593 nan 8.210 nan 0.000 0.426 76 Y N 5.504 125.813 120.300 0.014 0.000 2.511 76 Y HA 0.095 4.647 4.550 0.003 0.000 0.332 76 Y C 0.987 176.893 175.900 0.009 0.000 1.177 76 Y CA 0.203 58.311 58.100 0.014 0.000 1.422 76 Y CB 0.864 39.338 38.460 0.024 0.000 1.271 76 Y HN 0.532 nan 8.280 nan 0.000 0.550 77 L N 2.554 123.931 121.223 0.256 0.000 2.624 77 L HA 0.415 4.756 4.340 0.001 0.000 0.222 77 L C 0.857 177.792 176.870 0.108 0.000 1.046 77 L CA 0.299 55.217 54.840 0.130 0.000 0.872 77 L CB 0.513 42.619 42.059 0.079 0.000 1.190 77 L HN 0.725 nan 8.230 nan 0.000 0.487 78 G N -0.381 108.515 108.800 0.160 0.000 2.673 78 G HA2 0.537 4.497 3.960 0.001 0.000 0.292 78 G HA3 0.537 4.497 3.960 0.001 0.000 0.292 78 G C -2.119 172.845 174.900 0.107 0.000 1.450 78 G CA -0.150 44.995 45.100 0.075 0.000 0.837 78 G HN -0.146 nan 8.290 nan 0.000 0.505 79 Q N -0.048 119.755 119.800 0.005 0.000 2.281 79 Q HA 0.587 4.928 4.340 0.001 0.000 0.263 79 Q C -0.684 175.306 176.000 -0.017 0.000 0.989 79 Q CA -0.579 55.236 55.803 0.020 0.000 0.852 79 Q CB 1.770 30.475 28.738 -0.056 0.000 1.337 79 Q HN 1.039 nan 8.270 nan 0.000 0.418 80 S N 3.753 119.437 115.700 -0.026 0.000 2.509 80 S HA 0.908 5.379 4.470 0.001 0.000 0.297 80 S C -0.640 173.909 174.600 -0.085 0.000 1.118 80 S CA -0.686 57.484 58.200 -0.051 0.000 1.074 80 S CB 0.915 64.082 63.200 -0.054 0.000 1.038 80 S HN 0.585 nan 8.310 nan 0.000 0.498 81 L N 1.869 123.008 121.223 -0.141 0.000 2.438 81 L HA 0.551 4.891 4.340 0.001 0.000 0.270 81 L C -0.685 175.903 176.870 -0.469 0.000 0.972 81 L CA -0.527 54.119 54.840 -0.324 0.000 0.831 81 L CB 2.508 44.319 42.059 -0.414 0.000 1.273 81 L HN 0.695 nan 8.230 nan 0.000 0.405 82 S N 2.477 117.883 115.700 -0.491 0.000 2.596 82 S HA 0.611 5.081 4.470 0.001 0.000 0.318 82 S C -0.779 173.562 174.600 -0.431 0.000 1.097 82 S CA -0.418 57.570 58.200 -0.353 0.000 1.080 82 S CB 0.685 63.791 63.200 -0.158 0.000 0.991 82 S HN 0.274 nan 8.310 nan 0.000 0.471 83 F N 3.259 123.214 119.950 0.009 0.000 2.371 83 F HA 0.414 4.942 4.527 0.001 0.000 0.363 83 F C 1.458 177.261 175.800 0.005 0.000 1.122 83 F CA -0.576 57.423 58.000 -0.001 0.000 1.129 83 F CB 0.928 39.924 39.000 -0.006 0.000 1.173 83 F HN 0.390 nan 8.300 nan 0.000 0.489 84 K N 3.202 123.675 120.400 0.122 0.000 2.240 84 K HA 0.347 4.668 4.320 0.001 0.000 0.202 84 K C 0.169 176.822 176.600 0.087 0.000 1.053 84 K CA 0.650 56.986 56.287 0.081 0.000 0.973 84 K CB 0.481 33.002 32.500 0.035 0.000 0.924 84 K HN 0.471 nan 8.250 nan 0.000 0.477 85 L N 2.498 123.768 121.223 0.078 0.000 2.371 85 L HA 0.413 4.754 4.340 0.001 0.000 0.262 85 L C -2.459 174.423 176.870 0.019 0.000 1.006 85 L CA -2.178 52.698 54.840 0.061 0.000 0.818 85 L CB 2.187 44.278 42.059 0.054 0.000 1.354 85 L HN -0.050 nan 8.230 nan 0.000 0.415 86 P HA 0.246 nan 4.420 nan 0.000 0.282 86 P C -1.153 175.943 177.300 -0.341 0.000 1.249 86 P CA -0.353 62.621 63.100 -0.209 0.000 0.806 86 P CB 1.984 33.547 31.700 -0.228 0.000 0.984 87 V N 3.570 123.283 119.914 -0.335 0.000 2.409 87 V HA 0.265 4.385 4.120 0.001 0.000 0.291 87 V C -0.048 175.882 176.094 -0.273 0.000 1.020 87 V CA -0.490 61.678 62.300 -0.220 0.000 0.848 87 V CB 0.605 32.397 31.823 -0.052 0.000 0.990 87 V HN 0.356 nan 8.190 nan 0.000 0.430 88 F N 3.414 123.404 119.950 0.067 0.000 2.412 88 F HA 0.341 4.869 4.527 0.001 0.000 0.348 88 F C 0.686 176.527 175.800 0.069 0.000 1.102 88 F CA -0.376 57.661 58.000 0.063 0.000 1.196 88 F CB 0.820 39.862 39.000 0.070 0.000 1.144 88 F HN 0.183 nan 8.300 nan 0.000 0.541 89 V N 3.115 123.176 119.914 0.244 0.000 2.617 89 V HA 0.271 4.391 4.120 0.001 0.000 0.304 89 V C 1.033 177.232 176.094 0.176 0.000 1.040 89 V CA 1.363 63.772 62.300 0.183 0.000 1.149 89 V CB 0.113 32.031 31.823 0.157 0.000 0.914 89 V HN 1.101 nan 8.190 nan 0.000 0.487 90 G N 3.637 112.527 108.800 0.149 0.000 2.213 90 G HA2 -0.171 3.790 3.960 0.001 0.000 0.226 90 G HA3 -0.171 3.790 3.960 0.001 0.000 0.226 90 G C -0.122 174.840 174.900 0.103 0.000 0.992 90 G CA 0.030 45.198 45.100 0.112 0.000 0.632 90 G HN 0.663 nan 8.290 nan 0.000 0.511 91 D N 0.764 121.244 120.400 0.133 0.000 2.193 91 D HA 0.526 5.166 4.640 0.001 0.000 0.249 91 D C 0.322 176.670 176.300 0.081 0.000 1.034 91 D CA -0.301 53.770 54.000 0.118 0.000 0.902 91 D CB 1.543 42.448 40.800 0.175 0.000 1.182 91 D HN 0.473 nan 8.370 nan 0.000 0.436 92 E N 0.668 120.899 120.200 0.052 0.000 2.319 92 E HA 0.452 4.802 4.350 0.001 0.000 0.268 92 E C -0.783 175.839 176.600 0.037 0.000 1.050 92 E CA -0.741 55.666 56.400 0.012 0.000 0.878 92 E CB 1.093 30.792 29.700 -0.002 0.000 1.066 92 E HN 0.263 nan 8.360 nan 0.000 0.406 93 V N -0.122 119.800 119.914 0.013 0.000 3.102 93 V HA 0.653 4.773 4.120 0.001 0.000 0.312 93 V C -0.686 175.442 176.094 0.057 0.000 1.135 93 V CA -0.736 61.599 62.300 0.059 0.000 1.022 93 V CB 1.973 33.834 31.823 0.064 0.000 1.056 93 V HN 0.654 nan 8.190 nan 0.000 0.436 94 T N 2.378 117.014 114.554 0.138 0.000 2.809 94 T HA 0.816 5.167 4.350 0.001 0.000 0.284 94 T C -0.138 174.703 174.700 0.236 0.000 0.992 94 T CA 0.139 62.337 62.100 0.163 0.000 0.957 94 T CB 1.220 70.195 68.868 0.177 0.000 0.942 94 T HN 1.388 nan 8.240 nan 0.000 0.439 95 A N 3.178 126.101 122.820 0.171 0.000 2.317 95 A HA 0.803 5.124 4.320 0.001 0.000 0.327 95 A C -0.234 177.496 177.584 0.243 0.000 1.178 95 A CA -0.641 51.526 52.037 0.217 0.000 0.817 95 A CB 0.910 19.998 19.000 0.147 0.000 1.189 95 A HN 0.817 nan 8.150 nan 0.000 0.489 96 E N 1.093 121.462 120.200 0.282 0.000 2.343 96 E HA 0.555 4.905 4.350 0.001 0.000 0.278 96 E C -1.537 175.124 176.600 0.102 0.000 0.910 96 E CA -0.686 55.831 56.400 0.196 0.000 0.757 96 E CB 2.189 32.033 29.700 0.241 0.000 1.218 96 E HN 0.805 nan 8.360 nan 0.000 0.435 97 V N 0.444 120.384 119.914 0.045 0.000 2.680 97 V HA 0.745 4.865 4.120 0.001 0.000 0.309 97 V C -0.757 175.323 176.094 -0.023 0.000 1.052 97 V CA -0.669 61.605 62.300 -0.043 0.000 0.908 97 V CB 1.699 33.485 31.823 -0.062 0.000 1.001 97 V HN 0.815 nan 8.190 nan 0.000 0.431 98 E N 2.525 122.698 120.200 -0.045 0.000 2.263 98 E HA 0.561 4.911 4.350 0.001 0.000 0.268 98 E C -1.507 175.070 176.600 -0.040 0.000 0.884 98 E CA -0.801 55.583 56.400 -0.026 0.000 0.766 98 E CB 2.504 32.200 29.700 -0.008 0.000 1.196 98 E HN 0.751 nan 8.360 nan 0.000 0.416 99 V N 4.210 124.104 119.914 -0.032 0.000 2.485 99 V HA 0.039 4.159 4.120 0.001 0.000 0.287 99 V C 1.287 177.364 176.094 -0.028 0.000 1.022 99 V CA 1.080 63.359 62.300 -0.034 0.000 1.067 99 V CB 0.732 32.538 31.823 -0.028 0.000 0.967 99 V HN 0.936 nan 8.190 nan 0.000 0.479 100 T N 0.945 115.480 114.554 -0.032 0.000 2.971 100 T HA 0.622 4.973 4.350 0.001 0.000 0.252 100 T C 0.350 175.037 174.700 -0.022 0.000 1.022 100 T CA 0.465 62.550 62.100 -0.026 0.000 0.980 100 T CB 0.581 69.432 68.868 -0.030 0.000 1.044 100 T HN 1.102 nan 8.240 nan 0.000 0.501 101 A N 0.570 123.376 122.820 -0.023 0.000 2.605 101 A HA 0.701 5.021 4.320 0.001 0.000 0.294 101 A C -2.024 175.548 177.584 -0.019 0.000 1.062 101 A CA -0.890 51.135 52.037 -0.019 0.000 0.682 101 A CB 0.930 19.919 19.000 -0.017 0.000 1.278 101 A HN 0.323 nan 8.150 nan 0.000 0.410 102 L N 1.610 122.824 121.223 -0.015 0.000 2.381 102 L HA 0.571 4.911 4.340 0.001 0.000 0.274 102 L C 0.416 177.279 176.870 -0.011 0.000 0.988 102 L CA -0.630 54.202 54.840 -0.014 0.000 0.824 102 L CB 1.972 44.023 42.059 -0.013 0.000 1.263 102 L HN 0.893 nan 8.230 nan 0.000 0.410 103 R N 1.718 122.212 120.500 -0.010 0.000 2.537 103 R HA -0.007 4.333 4.340 0.001 0.000 0.280 103 R C 0.973 177.269 176.300 -0.007 0.000 1.058 103 R CA 0.173 56.269 56.100 -0.008 0.000 1.057 103 R CB 0.802 31.098 30.300 -0.006 0.000 0.973 103 R HN 0.713 nan 8.270 nan 0.000 0.438 104 E N 1.792 121.989 120.200 -0.006 0.000 2.216 104 E HA -0.141 4.210 4.350 0.001 0.000 0.192 104 E C 0.213 176.811 176.600 -0.004 0.000 0.988 104 E CA 1.206 57.603 56.400 -0.005 0.000 0.834 104 E CB 0.314 30.012 29.700 -0.005 0.000 0.772 104 E HN 0.734 nan 8.360 nan 0.000 0.479 105 D N -0.476 119.922 120.400 -0.004 0.000 2.395 105 D HA 0.064 4.705 4.640 0.001 0.000 0.213 105 D C -0.046 176.252 176.300 -0.002 0.000 1.110 105 D CA -0.036 53.962 54.000 -0.003 0.000 0.835 105 D CB 0.483 41.282 40.800 -0.002 0.000 0.965 105 D HN -0.135 nan 8.370 nan 0.000 0.505 106 K N 1.007 121.405 120.400 -0.003 0.000 2.527 106 K HA 0.307 4.627 4.320 0.001 0.000 0.260 106 K C -2.839 173.759 176.600 -0.004 0.000 0.937 106 K CA -1.523 54.762 56.287 -0.002 0.000 0.826 106 K CB 2.511 35.011 32.500 -0.001 0.000 1.359 106 K HN -0.202 nan 8.250 nan 0.000 0.434 107 P HA 0.267 nan 4.420 nan 0.000 0.230 107 P C -0.548 176.747 177.300 -0.008 0.000 1.791 107 P CA 0.092 63.188 63.100 -0.006 0.000 1.020 107 P CB -0.283 31.414 31.700 -0.005 0.000 1.977 108 I N 0.895 121.460 120.570 -0.009 0.000 2.582 108 I HA 0.640 4.810 4.170 0.001 0.000 0.292 108 I C -0.202 175.906 176.117 -0.015 0.000 1.066 108 I CA -1.085 60.209 61.300 -0.010 0.000 1.053 108 I CB 2.522 40.519 38.000 -0.004 0.000 1.241 108 I HN 0.073 nan 8.210 nan 0.000 0.421 109 A N 3.517 126.324 122.820 -0.022 0.000 2.401 109 A HA 0.882 5.202 4.320 0.001 0.000 0.310 109 A C -0.691 176.874 177.584 -0.032 0.000 1.075 109 A CA -0.513 51.507 52.037 -0.028 0.000 0.746 109 A CB 1.718 20.697 19.000 -0.036 0.000 1.277 109 A HN 0.597 nan 8.150 nan 0.000 0.425 110 T N 1.733 116.267 114.554 -0.033 0.000 2.807 110 T HA 0.634 4.984 4.350 0.001 0.000 0.279 110 T C -0.899 173.770 174.700 -0.051 0.000 0.993 110 T CA -0.075 62.003 62.100 -0.037 0.000 0.970 110 T CB 0.621 69.472 68.868 -0.029 0.000 0.950 110 T HN 0.415 nan 8.240 nan 0.000 0.441 111 L N 1.967 123.148 121.223 -0.071 0.000 2.401 111 L HA 0.518 4.858 4.340 0.001 0.000 0.266 111 L C 0.392 177.186 176.870 -0.125 0.000 0.991 111 L CA -0.685 54.100 54.840 -0.091 0.000 0.818 111 L CB 2.087 44.083 42.059 -0.106 0.000 1.321 111 L HN 0.511 nan 8.230 nan 0.000 0.413 112 T N 0.951 115.433 114.554 -0.119 0.000 2.869 112 T HA 0.507 4.857 4.350 0.001 0.000 0.295 112 T C -0.020 174.534 174.700 -0.242 0.000 0.987 112 T CA -0.355 61.655 62.100 -0.149 0.000 1.109 112 T CB 0.541 69.355 68.868 -0.090 0.000 0.932 112 T HN 0.717 nan 8.240 nan 0.000 0.518 113 T N 2.511 116.823 114.554 -0.402 0.000 2.786 113 T HA 0.697 5.047 4.350 0.001 0.000 0.283 113 T C -0.427 173.954 174.700 -0.531 0.000 0.992 113 T CA -1.121 60.501 62.100 -0.796 0.000 0.954 113 T CB 1.023 68.872 68.868 -1.698 0.000 0.934 113 T HN 0.491 nan 8.240 nan 0.000 0.440 114 R N 2.469 122.865 120.500 -0.173 0.000 2.744 114 R HA 0.645 4.986 4.340 0.001 0.000 0.279 114 R C -0.991 175.339 176.300 0.050 0.000 0.977 114 R CA -1.096 54.955 56.100 -0.083 0.000 0.906 114 R CB 1.985 32.073 30.300 -0.352 0.000 1.197 114 R HN 0.513 nan 8.270 nan 0.000 0.463 115 I N 3.100 123.593 120.570 -0.127 0.000 2.436 115 I HA 0.378 4.548 4.170 0.001 0.000 0.289 115 I C -0.718 175.229 176.117 -0.283 0.000 1.010 115 I CA -0.634 60.608 61.300 -0.097 0.000 1.098 115 I CB 1.286 39.253 38.000 -0.054 0.000 1.266 115 I HN 0.490 nan 8.210 nan 0.000 0.434 116 F N 3.342 123.335 119.950 0.073 0.000 2.480 116 F HA 0.446 4.974 4.527 0.002 0.000 0.329 116 F C 1.242 177.071 175.800 0.048 0.000 1.091 116 F CA -0.628 57.406 58.000 0.056 0.000 0.972 116 F CB 1.794 40.823 39.000 0.048 0.000 1.150 116 F HN 0.479 nan 8.300 nan 0.000 0.467 117 T N -1.396 113.298 114.554 0.233 0.000 2.754 117 T HA 0.102 4.453 4.350 0.001 0.000 0.286 117 T C 0.912 175.703 174.700 0.151 0.000 0.997 117 T CA -0.489 61.705 62.100 0.157 0.000 0.982 117 T CB 0.790 69.739 68.868 0.135 0.000 1.027 117 T HN 0.727 nan 8.240 nan 0.000 0.529 118 Q N 0.240 120.113 119.800 0.121 0.000 2.234 118 Q HA -0.028 4.313 4.340 0.001 0.000 0.206 118 Q C 2.270 178.318 176.000 0.082 0.000 0.980 118 Q CA 1.358 57.217 55.803 0.093 0.000 0.869 118 Q CB -0.582 28.210 28.738 0.089 0.000 0.912 118 Q HN 0.971 nan 8.270 nan 0.000 0.436 119 G N -1.201 107.658 108.800 0.098 0.000 2.920 119 G HA2 0.172 4.133 3.960 0.001 0.000 0.208 119 G HA3 0.172 4.133 3.960 0.001 0.000 0.208 119 G C 0.839 175.785 174.900 0.077 0.000 1.159 119 G CA 0.353 45.502 45.100 0.081 0.000 0.784 119 G HN 0.470 nan 8.290 nan 0.000 0.535 120 G N -1.343 107.518 108.800 0.102 0.000 2.141 120 G HA2 0.122 4.082 3.960 0.001 0.000 0.242 120 G HA3 0.122 4.082 3.960 0.001 0.000 0.242 120 G C 0.461 175.489 174.900 0.214 0.000 0.982 120 G CA 0.233 45.388 45.100 0.092 0.000 0.662 120 G HN 1.293 nan 8.290 nan 0.000 0.527 121 A N -0.328 122.624 122.820 0.220 0.000 2.302 121 A HA 0.764 5.084 4.320 0.001 0.000 0.285 121 A C 0.360 178.093 177.584 0.248 0.000 1.105 121 A CA -0.290 51.874 52.037 0.212 0.000 0.816 121 A CB 0.909 19.991 19.000 0.136 0.000 1.067 121 A HN 1.387 nan 8.150 nan 0.000 0.489 122 L N 2.579 123.901 121.223 0.165 0.000 2.407 122 L HA 0.433 4.774 4.340 0.001 0.000 0.282 122 L C 1.093 177.946 176.870 -0.028 0.000 1.110 122 L CA 0.869 55.695 54.840 -0.024 0.000 0.863 122 L CB 0.334 42.369 42.059 -0.040 0.000 1.207 122 L HN 0.770 nan 8.230 nan 0.000 0.454 123 A N 4.354 127.142 122.820 -0.052 0.000 1.943 123 A HA 0.355 4.675 4.320 0.001 0.000 0.213 123 A C 0.449 178.032 177.584 -0.001 0.000 1.181 123 A CA 0.658 52.694 52.037 -0.001 0.000 0.653 123 A CB 0.260 19.270 19.000 0.017 0.000 0.833 123 A HN 0.450 nan 8.150 nan 0.000 0.451 124 V N -0.843 119.037 119.914 -0.057 0.000 2.808 124 V HA 0.619 4.739 4.120 0.001 0.000 0.308 124 V C -0.543 175.510 176.094 -0.070 0.000 1.099 124 V CA -0.290 61.975 62.300 -0.058 0.000 0.920 124 V CB 1.714 33.532 31.823 -0.009 0.000 1.014 124 V HN 0.274 nan 8.190 nan 0.000 0.425 125 T N 1.852 116.340 114.554 -0.109 0.000 2.883 125 T HA 0.919 5.269 4.350 0.001 0.000 0.301 125 T C -0.280 174.341 174.700 -0.132 0.000 1.158 125 T CA 0.424 62.456 62.100 -0.114 0.000 1.007 125 T CB 1.917 70.711 68.868 -0.123 0.000 1.186 125 T HN 1.556 nan 8.240 nan 0.000 0.499 126 G N 1.619 110.325 108.800 -0.156 0.000 2.336 126 G HA2 0.484 4.445 3.960 0.001 0.000 0.286 126 G HA3 0.484 4.445 3.960 0.001 0.000 0.286 126 G C -2.095 172.695 174.900 -0.182 0.000 1.269 126 G CA -0.669 44.339 45.100 -0.152 0.000 0.873 126 G HN 0.732 nan 8.290 nan 0.000 0.494 127 E N -0.909 119.205 120.200 -0.144 0.000 2.340 127 E HA 0.630 4.981 4.350 0.001 0.000 0.273 127 E C -0.502 176.047 176.600 -0.084 0.000 0.891 127 E CA -0.805 55.518 56.400 -0.129 0.000 0.757 127 E CB 2.518 32.171 29.700 -0.080 0.000 1.231 127 E HN 0.861 nan 8.360 nan 0.000 0.439 128 A N 1.743 124.516 122.820 -0.077 0.000 2.350 128 A HA 0.694 5.015 4.320 0.001 0.000 0.324 128 A C -0.924 176.667 177.584 0.011 0.000 1.118 128 A CA -0.600 51.456 52.037 0.031 0.000 0.783 128 A CB 1.248 20.262 19.000 0.022 0.000 1.236 128 A HN 0.305 nan 8.150 nan 0.000 0.457 129 V N 2.552 122.506 119.914 0.068 0.000 2.487 129 V HA 0.633 4.754 4.120 0.001 0.000 0.298 129 V C -0.212 175.910 176.094 0.046 0.000 1.028 129 V CA -0.399 61.921 62.300 0.033 0.000 0.860 129 V CB 1.258 33.102 31.823 0.035 0.000 0.991 129 V HN 1.177 nan 8.190 nan 0.000 0.427 130 V N 1.822 121.729 119.914 -0.012 0.000 3.007 130 V HA 0.684 4.804 4.120 0.001 0.000 0.311 130 V C -0.606 175.475 176.094 -0.022 0.000 1.120 130 V CA -1.147 61.133 62.300 -0.033 0.000 0.980 130 V CB 2.023 33.767 31.823 -0.131 0.000 1.033 130 V HN 0.802 nan 8.190 nan 0.000 0.429 131 K N 2.697 123.090 120.400 -0.012 0.000 2.234 131 K HA 0.595 4.915 4.320 0.001 0.000 0.282 131 K C -0.548 176.039 176.600 -0.021 0.000 1.039 131 K CA -0.670 55.612 56.287 -0.008 0.000 0.928 131 K CB 1.062 33.565 32.500 0.005 0.000 1.039 131 K HN 0.799 nan 8.250 nan 0.000 0.470 132 L N 5.374 126.585 121.223 -0.019 0.000 2.464 132 L HA 0.206 4.546 4.340 0.001 0.000 0.264 132 L C -1.752 175.108 176.870 -0.017 0.000 1.199 132 L CA -1.870 52.957 54.840 -0.022 0.000 0.818 132 L CB 0.115 42.163 42.059 -0.019 0.000 1.102 132 L HN 0.627 nan 8.230 nan 0.000 0.473 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.093 63.100 -0.013 0.000 0.800 133 P CB 0.000 31.692 31.700 -0.014 0.000 0.726