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 1n6p_1_A DATA FIRST_RESID 18 DATA SEQUENCE ICQFKLVLLG ESEVGKSSLV LRFVKGQFHE FQESTIGAAF LTQTVCLDDT DATA SEQUENCE TVKFEIWDTA GQERYHSLAP MYYRGAQAAI VVYDITNEES FARAKNWVKE DATA SEQUENCE LQRQASPNIV IALSGNKADL ANKRAVDFQE AQSYADDNSL LFMETSAKTS DATA SEQUENCE MNVNEIFMAI AKKL 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.060 176.117 -0.095 0.000 1.063 18 I CA 0.000 61.267 61.300 -0.054 0.000 1.566 18 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 19 C N 4.002 123.225 119.300 -0.129 0.000 2.507 19 C HA 0.825 5.285 4.460 0.000 0.000 0.319 19 C C -0.261 174.473 174.990 -0.428 0.000 1.208 19 C CA -0.592 58.257 59.018 -0.281 0.000 1.619 19 C CB 1.639 29.273 27.740 -0.177 0.000 2.230 19 C HN 0.805 nan 8.230 nan 0.000 0.492 20 Q N 1.441 120.852 119.800 -0.648 0.000 2.356 20 Q HA 0.769 5.109 4.340 0.000 0.000 0.270 20 Q C -1.908 173.653 176.000 -0.731 0.000 1.058 20 Q CA -0.257 55.251 55.803 -0.492 0.000 0.802 20 Q CB 1.229 29.835 28.738 -0.221 0.000 1.303 20 Q HN 0.703 nan 8.270 nan 0.000 0.444 21 F N 1.203 121.159 119.950 0.009 0.000 2.588 21 F HA 0.434 4.962 4.527 0.002 0.000 0.310 21 F C -0.382 175.576 175.800 0.264 0.000 1.082 21 F CA -0.985 57.090 58.000 0.125 0.000 0.929 21 F CB 1.982 41.057 39.000 0.126 0.000 1.254 21 F HN 0.342 nan 8.300 nan 0.000 0.455 22 K N 3.354 124.038 120.400 0.475 0.000 2.227 22 K HA 0.659 4.980 4.320 0.000 0.000 0.280 22 K C -1.663 175.204 176.600 0.445 0.000 1.041 22 K CA -0.451 56.107 56.287 0.452 0.000 0.905 22 K CB 1.122 33.863 32.500 0.403 0.000 1.068 22 K HN 0.776 nan 8.250 nan 0.000 0.470 23 L N 5.004 126.485 121.223 0.431 0.000 2.365 23 L HA 0.562 4.902 4.340 0.000 0.000 0.273 23 L C -1.454 175.594 176.870 0.295 0.000 1.000 23 L CA -0.875 54.147 54.840 0.304 0.000 0.819 23 L CB 1.952 44.132 42.059 0.200 0.000 1.284 23 L HN 0.515 nan 8.230 nan 0.000 0.418 24 V N 5.516 125.566 119.914 0.226 0.000 2.680 24 V HA 0.574 4.694 4.120 0.000 0.000 0.309 24 V C -0.934 175.209 176.094 0.081 0.000 1.052 24 V CA -0.536 61.901 62.300 0.229 0.000 0.908 24 V CB 2.120 34.106 31.823 0.272 0.000 1.001 24 V HN 0.685 nan 8.190 nan 0.000 0.431 25 L N 6.830 128.079 121.223 0.044 0.000 2.307 25 L HA 0.669 5.009 4.340 0.000 0.000 0.284 25 L C -0.540 176.240 176.870 -0.150 0.000 1.023 25 L CA 0.054 54.861 54.840 -0.054 0.000 0.810 25 L CB 1.636 43.676 42.059 -0.032 0.000 1.231 25 L HN 0.503 nan 8.230 nan 0.000 0.423 26 L N 2.226 123.281 121.223 -0.279 0.000 2.371 26 L HA 1.028 5.368 4.340 0.000 0.000 0.262 26 L C -0.004 176.521 176.870 -0.577 0.000 1.006 26 L CA -0.631 53.826 54.840 -0.638 0.000 0.818 26 L CB 2.331 43.810 42.059 -0.967 0.000 1.354 26 L HN 0.701 nan 8.230 nan 0.000 0.415 27 G N 0.467 108.865 108.800 -0.670 0.000 2.350 27 G HA2 0.097 4.057 3.960 0.000 0.000 0.305 27 G HA3 0.097 4.057 3.960 0.000 0.000 0.305 27 G C -1.718 173.270 174.900 0.148 0.000 1.479 27 G CA -0.853 44.169 45.100 -0.131 0.000 0.949 27 G HN 0.642 nan 8.290 nan 0.000 0.651 28 E N 0.277 120.644 120.200 0.279 0.000 2.437 28 E HA 0.329 4.679 4.350 0.000 0.000 0.263 28 E C 0.921 177.620 176.600 0.165 0.000 1.030 28 E CA 0.350 56.895 56.400 0.241 0.000 0.934 28 E CB 0.506 30.325 29.700 0.199 0.000 0.943 28 E HN 0.629 nan 8.360 nan 0.000 0.444 29 S N 2.796 118.591 115.700 0.159 0.000 2.558 29 S HA -0.052 4.418 4.470 0.000 0.000 0.288 29 S C -0.006 174.658 174.600 0.108 0.000 1.318 29 S CA 1.011 59.289 58.200 0.131 0.000 1.056 29 S CB 0.021 63.304 63.200 0.139 0.000 0.853 29 S HN 0.753 nan 8.310 nan 0.000 0.505 30 E N -0.084 120.170 120.200 0.091 0.000 3.927 30 E HA -0.200 4.150 4.350 0.000 0.000 0.330 30 E C 0.785 177.431 176.600 0.076 0.000 0.751 30 E CA 0.864 57.311 56.400 0.079 0.000 1.254 30 E CB -2.460 27.287 29.700 0.079 0.000 1.643 30 E HN 0.745 nan 8.360 nan 0.000 0.430 31 V N -2.783 117.179 119.914 0.080 0.000 3.041 31 V HA 0.284 4.404 4.120 0.000 0.000 0.260 31 V C 1.398 177.520 176.094 0.046 0.000 1.105 31 V CA 1.584 63.926 62.300 0.071 0.000 1.125 31 V CB 0.364 32.242 31.823 0.090 0.000 0.730 31 V HN 0.652 nan 8.190 nan 0.000 0.479 32 G N 0.041 108.871 108.800 0.051 0.000 2.145 32 G HA2 -0.189 3.772 3.960 0.000 0.000 0.145 32 G HA3 -0.189 3.772 3.960 0.000 0.000 0.145 32 G C 0.513 175.437 174.900 0.041 0.000 1.017 32 G CA 0.255 45.389 45.100 0.056 0.000 0.682 32 G HN 0.461 nan 8.290 nan 0.000 0.504 33 K N 0.473 120.888 120.400 0.025 0.000 2.009 33 K HA -0.059 4.261 4.320 0.000 0.000 0.210 33 K C 2.594 179.209 176.600 0.025 0.000 1.049 33 K CA 1.792 58.086 56.287 0.012 0.000 0.929 33 K CB -0.239 32.255 32.500 -0.009 0.000 0.714 33 K HN 0.304 nan 8.250 nan 0.000 0.440 34 S N 0.761 116.472 115.700 0.019 0.000 2.383 34 S HA -0.089 4.381 4.470 0.000 0.000 0.227 34 S C 2.088 176.695 174.600 0.012 0.000 1.026 34 S CA 1.222 59.428 58.200 0.011 0.000 0.981 34 S CB -0.107 63.097 63.200 0.006 0.000 0.818 34 S HN 0.215 nan 8.310 nan 0.000 0.472 35 S N 1.744 117.461 115.700 0.028 0.000 2.382 35 S HA 0.051 4.521 4.470 0.000 0.000 0.228 35 S C 1.788 176.447 174.600 0.099 0.000 1.027 35 S CA 0.798 59.033 58.200 0.058 0.000 0.991 35 S CB -0.380 62.920 63.200 0.168 0.000 0.823 35 S HN 0.350 nan 8.310 nan 0.000 0.469 36 L N 0.680 121.959 121.223 0.093 0.000 2.017 36 L HA -0.071 4.269 4.340 0.000 0.000 0.208 36 L C 2.511 179.476 176.870 0.157 0.000 1.073 36 L CA 1.031 55.942 54.840 0.118 0.000 0.745 36 L CB -0.522 41.590 42.059 0.089 0.000 0.894 36 L HN 0.234 nan 8.230 nan 0.000 0.432 37 V N 0.029 120.014 119.914 0.118 0.000 2.358 37 V HA -0.244 3.877 4.120 0.000 0.000 0.246 37 V C 2.303 178.404 176.094 0.011 0.000 1.047 37 V CA 1.552 63.903 62.300 0.084 0.000 1.035 37 V CB -0.031 31.815 31.823 0.038 0.000 0.658 37 V HN 0.314 nan 8.190 nan 0.000 0.452 38 L N -0.273 120.943 121.223 -0.013 0.000 2.083 38 L HA -0.148 4.193 4.340 0.000 0.000 0.209 38 L C 2.743 179.581 176.870 -0.053 0.000 1.083 38 L CA 1.903 56.704 54.840 -0.066 0.000 0.752 38 L CB -0.574 41.408 42.059 -0.129 0.000 0.899 38 L HN 0.288 nan 8.230 nan 0.000 0.433 39 R N -0.008 120.500 120.500 0.013 0.000 2.066 39 R HA -0.205 4.135 4.340 0.000 0.000 0.232 39 R C 2.167 178.491 176.300 0.039 0.000 1.131 39 R CA 1.642 57.764 56.100 0.037 0.000 0.955 39 R CB -0.699 29.650 30.300 0.082 0.000 0.851 39 R HN 0.225 nan 8.270 nan 0.000 0.432 40 F N -0.250 119.617 119.950 -0.138 0.000 2.146 40 F HA -0.086 4.441 4.527 0.001 0.000 0.298 40 F C 1.746 177.384 175.800 -0.271 0.000 1.096 40 F CA 1.376 59.215 58.000 -0.267 0.000 1.275 40 F CB -0.346 38.265 39.000 -0.648 0.000 1.008 40 F HN -0.127 nan 8.300 nan 0.000 0.480 41 V N 0.066 119.766 119.914 -0.356 0.000 2.379 41 V HA -0.151 3.970 4.120 0.000 0.000 0.243 41 V C 1.845 177.769 176.094 -0.283 0.000 1.035 41 V CA 1.963 64.006 62.300 -0.429 0.000 1.035 41 V CB -0.457 31.194 31.823 -0.288 0.000 0.673 41 V HN 0.212 nan 8.190 nan 0.000 0.457 42 K N -0.429 119.863 120.400 -0.180 0.000 2.374 42 K HA 0.354 4.675 4.320 0.000 0.000 0.202 42 K C 1.254 177.798 176.600 -0.092 0.000 1.040 42 K CA 0.604 56.817 56.287 -0.123 0.000 1.085 42 K CB 1.009 33.457 32.500 -0.086 0.000 0.873 42 K HN 0.457 nan 8.250 nan 0.000 0.539 43 G N 2.523 111.269 108.800 -0.090 0.000 2.198 43 G HA2 -0.304 3.656 3.960 0.000 0.000 0.260 43 G HA3 -0.304 3.656 3.960 0.000 0.000 0.260 43 G C -0.289 174.592 174.900 -0.032 0.000 1.025 43 G CA 0.418 45.488 45.100 -0.051 0.000 0.769 43 G HN 0.354 nan 8.290 nan 0.000 0.507 44 Q N -1.468 118.296 119.800 -0.060 0.000 2.297 44 Q HA 0.800 5.140 4.340 0.000 0.000 0.268 44 Q C -0.979 174.943 176.000 -0.131 0.000 1.045 44 Q CA -0.960 54.779 55.803 -0.107 0.000 0.861 44 Q CB 2.188 30.810 28.738 -0.194 0.000 1.344 44 Q HN 0.450 nan 8.270 nan 0.000 0.452 45 F N 0.712 120.465 119.950 -0.328 0.000 2.588 45 F HA 0.358 4.885 4.527 0.000 0.000 0.318 45 F C -1.665 173.979 175.800 -0.261 0.000 1.155 45 F CA -0.404 57.416 58.000 -0.300 0.000 0.967 45 F CB 1.429 40.344 39.000 -0.141 0.000 1.236 45 F HN 0.577 nan 8.300 nan 0.000 0.455 46 H N 4.688 123.166 119.070 -0.988 0.000 2.587 46 H HA 0.216 4.773 4.556 0.001 0.000 0.325 46 H C 0.645 175.345 175.328 -1.046 0.000 1.012 46 H CA -0.559 55.060 56.048 -0.715 0.000 1.213 46 H CB 1.987 31.549 29.762 -0.332 0.000 1.431 46 H HN 0.824 nan 8.280 nan 0.000 0.492 47 E N 3.178 122.947 120.200 -0.718 0.000 2.209 47 E HA -0.141 4.209 4.350 0.000 0.000 0.196 47 E C -0.163 175.928 176.600 -0.848 0.000 0.993 47 E CA 1.129 57.066 56.400 -0.772 0.000 0.819 47 E CB 0.212 29.385 29.700 -0.880 0.000 0.745 47 E HN 0.599 nan 8.360 nan 0.000 0.477 48 F N 0.811 120.701 119.950 -0.100 0.000 2.923 48 F HA 0.261 4.788 4.527 0.001 0.000 0.314 48 F C 0.112 175.878 175.800 -0.056 0.000 1.196 48 F CA -0.890 57.074 58.000 -0.059 0.000 1.320 48 F CB 0.376 39.347 39.000 -0.047 0.000 0.953 48 F HN -0.161 nan 8.300 nan 0.000 0.505 49 Q N 2.839 122.649 119.800 0.016 0.000 2.262 49 Q HA -0.071 4.269 4.340 0.000 0.000 0.298 49 Q C 0.352 176.381 176.000 0.049 0.000 1.083 49 Q CA 0.417 56.238 55.803 0.030 0.000 0.962 49 Q CB 0.311 29.035 28.738 -0.023 0.000 1.104 49 Q HN 0.494 nan 8.270 nan 0.000 0.376 50 E N 2.489 122.718 120.200 0.048 0.000 2.392 50 E HA 0.087 4.438 4.350 0.000 0.000 0.264 50 E C -0.708 175.919 176.600 0.045 0.000 1.024 50 E CA -0.219 56.210 56.400 0.047 0.000 0.903 50 E CB 0.655 30.375 29.700 0.034 0.000 0.963 50 E HN 0.631 nan 8.360 nan 0.000 0.432 51 S N 2.396 118.130 115.700 0.058 0.000 2.558 51 S HA 0.004 4.474 4.470 0.000 0.000 0.288 51 S C -0.391 174.235 174.600 0.044 0.000 1.318 51 S CA -0.160 58.079 58.200 0.065 0.000 1.056 51 S CB 0.779 64.037 63.200 0.097 0.000 0.853 51 S HN 0.504 nan 8.310 nan 0.000 0.505 52 T N 4.135 118.702 114.554 0.022 0.000 2.851 52 T HA 0.271 4.621 4.350 0.000 0.000 0.298 52 T C 1.378 176.005 174.700 -0.122 0.000 0.977 52 T CA -0.193 61.886 62.100 -0.036 0.000 1.126 52 T CB 0.360 69.201 68.868 -0.047 0.000 0.916 52 T HN 0.428 nan 8.240 nan 0.000 0.529 53 I N 1.559 122.033 120.570 -0.161 0.000 2.834 53 I HA 0.275 4.446 4.170 0.000 0.000 0.239 53 I C 1.658 177.490 176.117 -0.475 0.000 1.073 53 I CA -0.028 61.077 61.300 -0.325 0.000 1.459 53 I CB -0.165 37.786 38.000 -0.081 0.000 1.288 53 I HN 0.642 nan 8.210 nan 0.000 0.455 54 G N 1.043 109.723 108.800 -0.200 0.000 2.332 54 G HA2 0.582 4.543 3.960 0.000 0.000 0.310 54 G HA3 0.582 4.543 3.960 0.000 0.000 0.310 54 G C -0.212 174.636 174.900 -0.087 0.000 1.123 54 G CA -0.317 44.714 45.100 -0.116 0.000 0.873 54 G HN 0.391 nan 8.290 nan 0.000 0.460 55 A N 1.124 123.869 122.820 -0.125 0.000 2.603 55 A HA 0.468 4.788 4.320 0.000 0.000 0.235 55 A C 1.006 178.633 177.584 0.072 0.000 1.035 55 A CA 0.859 52.797 52.037 -0.165 0.000 0.755 55 A CB 0.012 18.573 19.000 -0.732 0.000 0.954 55 A HN 1.843 nan 8.150 nan 0.000 0.511 56 A N 1.646 124.498 122.820 0.054 0.000 2.306 56 A HA 0.732 5.052 4.320 0.000 0.000 0.330 56 A C -0.674 176.899 177.584 -0.019 0.000 1.146 56 A CA -0.406 51.658 52.037 0.045 0.000 0.827 56 A CB 0.643 19.639 19.000 -0.007 0.000 1.178 56 A HN 1.316 nan 8.150 nan 0.000 0.490 57 F N 1.615 121.371 119.950 -0.324 0.000 2.482 57 F HA 0.731 5.258 4.527 0.000 0.000 0.331 57 F C -1.290 174.308 175.800 -0.337 0.000 1.115 57 F CA -0.874 56.765 58.000 -0.601 0.000 0.955 57 F CB 1.335 39.791 39.000 -0.906 0.000 1.136 57 F HN 0.400 nan 8.300 nan 0.000 0.452 58 L N 3.675 124.278 121.223 -1.032 0.000 2.409 58 L HA 0.712 5.052 4.340 0.000 0.000 0.255 58 L C -0.449 175.905 176.870 -0.859 0.000 1.027 58 L CA -0.636 53.775 54.840 -0.714 0.000 0.834 58 L CB 2.247 44.088 42.059 -0.363 0.000 1.426 58 L HN 0.587 nan 8.230 nan 0.000 0.411 59 T N 0.400 114.652 114.554 -0.503 0.000 2.903 59 T HA 0.789 5.139 4.350 0.000 0.000 0.299 59 T C -1.676 172.895 174.700 -0.215 0.000 1.093 59 T CA -0.360 61.544 62.100 -0.326 0.000 1.002 59 T CB 1.657 70.390 68.868 -0.226 0.000 1.127 59 T HN 0.637 nan 8.240 nan 0.000 0.488 60 Q N 1.301 121.028 119.800 -0.121 0.000 2.426 60 Q HA 0.599 4.940 4.340 0.000 0.000 0.278 60 Q C -1.704 174.267 176.000 -0.049 0.000 1.007 60 Q CA -0.463 55.217 55.803 -0.204 0.000 0.850 60 Q CB 2.196 30.595 28.738 -0.565 0.000 1.427 60 Q HN 0.672 nan 8.270 nan 0.000 0.391 61 T N 2.009 116.504 114.554 -0.099 0.000 2.856 61 T HA 0.751 5.101 4.350 0.000 0.000 0.283 61 T C -0.691 174.005 174.700 -0.007 0.000 1.008 61 T CA -0.341 61.740 62.100 -0.032 0.000 0.997 61 T CB 1.122 69.960 68.868 -0.050 0.000 0.992 61 T HN 0.632 nan 8.240 nan 0.000 0.454 62 V N -0.702 119.252 119.914 0.066 0.000 2.960 62 V HA 0.793 4.914 4.120 0.000 0.000 0.315 62 V C -0.392 175.740 176.094 0.064 0.000 1.087 62 V CA -1.122 61.244 62.300 0.109 0.000 0.982 62 V CB 1.539 33.527 31.823 0.275 0.000 1.039 62 V HN 1.031 nan 8.190 nan 0.000 0.437 63 C N 4.248 123.585 119.300 0.062 0.000 2.281 63 C HA 0.766 5.226 4.460 0.000 0.000 0.323 63 C C 0.057 175.079 174.990 0.054 0.000 1.270 63 C CA -0.376 58.667 59.018 0.042 0.000 1.559 63 C CB -1.001 26.753 27.740 0.025 0.000 2.239 63 C HN 0.944 nan 8.230 nan 0.000 0.488 64 L N 3.560 124.813 121.223 0.049 0.000 2.687 64 L HA 0.419 4.760 4.340 0.000 0.000 0.252 64 L C 1.492 178.384 176.870 0.036 0.000 1.115 64 L CA -0.361 54.509 54.840 0.051 0.000 0.893 64 L CB 0.373 42.465 42.059 0.056 0.000 1.670 64 L HN 0.701 nan 8.230 nan 0.000 0.531 65 D N -0.063 120.357 120.400 0.034 0.000 2.108 65 D HA -0.260 4.380 4.640 0.000 0.000 0.190 65 D C 0.768 177.082 176.300 0.022 0.000 0.995 65 D CA 1.926 55.941 54.000 0.026 0.000 0.834 65 D CB 0.169 40.984 40.800 0.025 0.000 0.967 65 D HN 0.553 nan 8.370 nan 0.000 0.446 66 D N -1.338 119.076 120.400 0.024 0.000 2.740 66 D HA 0.260 4.900 4.640 0.000 0.000 0.301 66 D C -1.396 174.915 176.300 0.020 0.000 1.408 66 D CA -0.227 53.785 54.000 0.019 0.000 0.808 66 D CB 0.547 41.358 40.800 0.018 0.000 1.128 66 D HN 0.016 nan 8.370 nan 0.000 0.465 67 T N -0.936 113.632 114.554 0.023 0.000 2.942 67 T HA 0.352 4.703 4.350 0.000 0.000 0.327 67 T C -0.765 173.945 174.700 0.017 0.000 1.360 67 T CA -0.652 61.461 62.100 0.021 0.000 1.055 67 T CB 1.939 70.828 68.868 0.036 0.000 1.261 67 T HN -0.260 nan 8.240 nan 0.000 0.485 68 T N 2.281 116.836 114.554 0.001 0.000 2.743 68 T HA 0.541 4.892 4.350 0.000 0.000 0.292 68 T C -0.206 174.477 174.700 -0.029 0.000 0.972 68 T CA -0.389 61.706 62.100 -0.010 0.000 0.967 68 T CB 0.553 69.409 68.868 -0.020 0.000 0.926 68 T HN 0.369 nan 8.240 nan 0.000 0.459 69 V N 4.939 124.832 119.914 -0.035 0.000 2.398 69 V HA 0.453 4.573 4.120 0.000 0.000 0.286 69 V C 0.247 176.234 176.094 -0.179 0.000 1.026 69 V CA -0.818 61.420 62.300 -0.103 0.000 0.868 69 V CB 1.523 33.280 31.823 -0.109 0.000 0.982 69 V HN 0.675 nan 8.190 nan 0.000 0.443 70 K N 4.205 124.485 120.400 -0.200 0.000 2.235 70 K HA 0.554 4.874 4.320 0.000 0.000 0.266 70 K C -1.595 174.921 176.600 -0.141 0.000 0.980 70 K CA -0.517 55.692 56.287 -0.130 0.000 0.849 70 K CB 0.946 33.402 32.500 -0.074 0.000 1.098 70 K HN 0.428 nan 8.250 nan 0.000 0.445 71 F N 2.697 122.722 119.950 0.125 0.000 2.415 71 F HA 0.252 4.778 4.527 -0.001 0.000 0.348 71 F C 0.352 176.182 175.800 0.050 0.000 1.119 71 F CA -0.599 57.499 58.000 0.165 0.000 1.069 71 F CB 1.510 40.653 39.000 0.239 0.000 1.124 71 F HN 0.365 nan 8.300 nan 0.000 0.472 72 E N 5.512 125.899 120.200 0.312 0.000 2.081 72 E HA 0.352 4.702 4.350 0.000 0.000 0.276 72 E C -0.550 176.113 176.600 0.105 0.000 0.950 72 E CA -0.175 56.318 56.400 0.153 0.000 0.776 72 E CB 1.721 31.656 29.700 0.392 0.000 1.094 72 E HN 0.500 nan 8.360 nan 0.000 0.402 73 I N 2.412 122.808 120.570 -0.290 0.000 2.378 73 I HA 0.301 4.471 4.170 0.000 0.000 0.291 73 I C -0.512 175.449 176.117 -0.260 0.000 0.992 73 I CA -0.814 60.398 61.300 -0.146 0.000 1.154 73 I CB 1.026 38.956 38.000 -0.115 0.000 1.315 73 I HN 0.306 nan 8.210 nan 0.000 0.448 74 W N 5.070 126.446 121.300 0.126 0.000 2.329 74 W HA 0.278 4.938 4.660 -0.000 0.000 0.312 74 W C -0.119 176.382 176.519 -0.030 0.000 1.054 74 W CA -0.376 57.029 57.345 0.099 0.000 1.245 74 W CB 1.076 30.638 29.460 0.170 0.000 1.255 74 W HN 0.351 nan 8.180 nan 0.000 0.436 75 D N 3.407 123.879 120.400 0.120 0.000 2.443 75 D HA 0.143 4.783 4.640 0.000 0.000 0.221 75 D C 0.267 176.546 176.300 -0.034 0.000 1.097 75 D CA -0.174 53.841 54.000 0.025 0.000 0.865 75 D CB 0.702 41.497 40.800 -0.008 0.000 1.034 75 D HN 0.247 nan 8.370 nan 0.000 0.511 76 T N 0.608 115.117 114.554 -0.075 0.000 2.882 76 T HA 0.633 4.983 4.350 0.000 0.000 0.287 76 T C 0.458 175.109 174.700 -0.083 0.000 1.014 76 T CA -0.958 61.056 62.100 -0.142 0.000 1.049 76 T CB 1.412 70.212 68.868 -0.112 0.000 1.001 76 T HN 0.378 nan 8.240 nan 0.000 0.525 77 A N 1.086 123.854 122.820 -0.085 0.000 2.409 77 A HA 0.577 4.898 4.320 0.000 0.000 0.267 77 A C 1.433 179.105 177.584 0.146 0.000 1.127 77 A CA -0.269 51.748 52.037 -0.034 0.000 0.795 77 A CB -0.173 18.631 19.000 -0.327 0.000 1.061 77 A HN 1.168 nan 8.150 nan 0.000 0.502 78 G N 1.377 110.275 108.800 0.164 0.000 2.777 78 G HA2 0.079 4.040 3.960 0.000 0.000 0.211 78 G HA3 0.079 4.040 3.960 0.000 0.000 0.211 78 G C 0.618 175.695 174.900 0.296 0.000 1.149 78 G CA -0.096 45.134 45.100 0.218 0.000 0.785 78 G HN 0.792 nan 8.290 nan 0.000 0.536 79 Q N 0.597 120.596 119.800 0.332 0.000 2.361 79 Q HA 0.045 4.385 4.340 0.000 0.000 0.276 79 Q C 0.865 176.993 176.000 0.213 0.000 1.022 79 Q CA -0.179 55.775 55.803 0.252 0.000 0.898 79 Q CB 0.777 29.659 28.738 0.241 0.000 1.246 79 Q HN 0.223 nan 8.270 nan 0.000 0.410 80 E N 2.309 122.580 120.200 0.118 0.000 2.171 80 E HA -0.243 4.107 4.350 0.000 0.000 0.197 80 E C 1.743 178.382 176.600 0.066 0.000 0.997 80 E CA 1.436 57.896 56.400 0.100 0.000 0.810 80 E CB -0.153 29.577 29.700 0.050 0.000 0.738 80 E HN 0.601 nan 8.360 nan 0.000 0.467 81 R N -0.257 120.181 120.500 -0.102 0.000 2.293 81 R HA -0.101 4.239 4.340 0.000 0.000 0.219 81 R C 1.141 177.284 176.300 -0.261 0.000 1.091 81 R CA 1.139 57.097 56.100 -0.237 0.000 1.004 81 R CB -0.482 29.572 30.300 -0.410 0.000 0.865 81 R HN 0.251 nan 8.270 nan 0.000 0.469 82 Y N -0.807 119.601 120.300 0.179 0.000 2.467 82 Y HA 0.145 4.695 4.550 0.000 0.000 0.250 82 Y C 1.974 178.054 175.900 0.300 0.000 1.155 82 Y CA -0.309 57.912 58.100 0.201 0.000 1.249 82 Y CB -0.017 38.552 38.460 0.182 0.000 1.146 82 Y HN 0.235 nan 8.280 nan 0.000 0.524 83 H N 0.417 119.661 119.070 0.289 0.000 2.353 83 H HA -0.207 4.349 4.556 0.000 0.000 0.298 83 H C 2.279 177.761 175.328 0.257 0.000 1.103 83 H CA 1.438 57.676 56.048 0.316 0.000 1.293 83 H CB 0.294 30.136 29.762 0.134 0.000 1.372 83 H HN 0.381 nan 8.280 nan 0.000 0.501 84 S N 0.202 116.012 115.700 0.185 0.000 2.500 84 S HA -0.082 4.388 4.470 0.000 0.000 0.239 84 S C 1.932 176.583 174.600 0.085 0.000 0.989 84 S CA 0.870 59.096 58.200 0.043 0.000 0.951 84 S CB -0.336 62.865 63.200 0.002 0.000 0.759 84 S HN 0.443 nan 8.310 nan 0.000 0.523 85 L N 0.419 121.758 121.223 0.193 0.000 2.416 85 L HA 0.282 4.622 4.340 0.000 0.000 0.216 85 L C 2.969 179.922 176.870 0.139 0.000 1.098 85 L CA 0.561 55.490 54.840 0.148 0.000 0.840 85 L CB -0.704 41.518 42.059 0.271 0.000 0.981 85 L HN 0.393 nan 8.230 nan 0.000 0.462 86 A N 1.346 124.344 122.820 0.297 0.000 1.948 86 A HA -0.140 4.181 4.320 0.000 0.000 0.220 86 A C -0.153 177.328 177.584 -0.171 0.000 1.177 86 A CA 1.698 53.923 52.037 0.314 0.000 0.636 86 A CB -1.673 17.713 19.000 0.643 0.000 0.815 86 A HN 0.262 nan 8.150 nan 0.000 0.449 87 P HA -0.148 nan 4.420 nan 0.000 0.221 87 P C 1.466 178.322 177.300 -0.739 0.000 1.145 87 P CA 0.982 63.377 63.100 -1.175 0.000 0.795 87 P CB -0.114 31.226 31.700 -0.600 0.000 0.775 88 M N -2.630 116.611 119.600 -0.598 0.000 2.296 88 M HA -0.102 4.378 4.480 0.000 0.000 0.265 88 M C 1.472 177.248 176.300 -0.874 0.000 1.064 88 M CA 1.711 56.575 55.300 -0.727 0.000 1.109 88 M CB -1.306 30.748 32.600 -0.909 0.000 1.396 88 M HN 0.137 nan 8.290 nan 0.000 0.430 89 Y N -1.505 118.567 120.300 -0.381 0.000 2.503 89 Y HA -0.105 4.445 4.550 -0.000 0.000 0.277 89 Y C 2.128 177.967 175.900 -0.101 0.000 1.102 89 Y CA 0.260 58.130 58.100 -0.384 0.000 1.261 89 Y CB -0.363 37.923 38.460 -0.289 0.000 1.096 89 Y HN 0.289 nan 8.280 nan 0.000 0.546 90 Y N -0.716 119.632 120.300 0.079 0.000 2.510 90 Y HA 0.274 4.825 4.550 0.002 0.000 0.273 90 Y C 2.028 177.969 175.900 0.068 0.000 1.119 90 Y CA -0.726 57.433 58.100 0.099 0.000 1.286 90 Y CB -0.812 37.719 38.460 0.118 0.000 1.061 90 Y HN -0.189 nan 8.280 nan 0.000 0.542 91 R N 1.886 122.426 120.500 0.067 0.000 2.249 91 R HA -0.182 4.158 4.340 0.000 0.000 0.229 91 R C 1.789 178.171 176.300 0.137 0.000 1.104 91 R CA 2.445 58.587 56.100 0.071 0.000 0.876 91 R CB -1.289 28.962 30.300 -0.082 0.000 0.871 91 R HN 0.523 nan 8.270 nan 0.000 0.426 92 G N -1.285 107.576 108.800 0.101 0.000 3.949 92 G HA2 0.548 4.508 3.960 0.000 0.000 0.295 92 G HA3 0.548 4.508 3.960 0.000 0.000 0.295 92 G C -0.804 174.206 174.900 0.185 0.000 1.286 92 G CA 0.074 45.251 45.100 0.129 0.000 1.171 92 G HN 0.586 nan 8.290 nan 0.000 0.586 93 A N -0.263 122.686 122.820 0.215 0.000 2.310 93 A HA 0.587 4.908 4.320 0.000 0.000 0.299 93 A C 0.856 178.569 177.584 0.216 0.000 1.147 93 A CA -0.477 51.711 52.037 0.251 0.000 0.818 93 A CB 0.981 20.142 19.000 0.268 0.000 1.096 93 A HN 0.366 nan 8.150 nan 0.000 0.495 94 Q N 0.203 120.151 119.800 0.246 0.000 2.384 94 Q HA 0.411 4.751 4.340 0.000 0.000 0.207 94 Q C 0.295 176.374 176.000 0.133 0.000 0.904 94 Q CA 0.945 56.871 55.803 0.205 0.000 0.933 94 Q CB 0.577 29.500 28.738 0.307 0.000 1.077 94 Q HN 0.874 nan 8.270 nan 0.000 0.522 95 A N -0.120 122.792 122.820 0.154 0.000 2.572 95 A HA 0.870 5.190 4.320 0.000 0.000 0.295 95 A C -1.668 175.960 177.584 0.073 0.000 1.072 95 A CA -0.422 51.664 52.037 0.081 0.000 0.691 95 A CB 1.504 20.550 19.000 0.077 0.000 1.291 95 A HN 0.076 nan 8.150 nan 0.000 0.404 96 A N 0.788 123.612 122.820 0.007 0.000 2.475 96 A HA 0.803 5.123 4.320 0.000 0.000 0.301 96 A C -1.196 176.339 177.584 -0.083 0.000 1.059 96 A CA -0.362 51.667 52.037 -0.013 0.000 0.710 96 A CB 0.971 19.968 19.000 -0.005 0.000 1.288 96 A HN 0.824 nan 8.150 nan 0.000 0.408 97 I N 2.224 122.725 120.570 -0.115 0.000 2.410 97 I HA 0.332 4.502 4.170 0.000 0.000 0.286 97 I C -0.802 175.256 176.117 -0.099 0.000 1.009 97 I CA -0.831 60.375 61.300 -0.157 0.000 1.111 97 I CB 1.851 39.680 38.000 -0.286 0.000 1.262 97 I HN 0.313 nan 8.210 nan 0.000 0.443 98 V N 7.417 127.312 119.914 -0.033 0.000 2.383 98 V HA 0.330 4.450 4.120 0.000 0.000 0.275 98 V C 0.153 176.294 176.094 0.078 0.000 1.036 98 V CA -0.546 61.758 62.300 0.005 0.000 0.889 98 V CB 1.658 33.538 31.823 0.096 0.000 0.985 98 V HN 0.384 nan 8.190 nan 0.000 0.459 99 V N 6.397 126.343 119.914 0.052 0.000 2.513 99 V HA 0.593 4.714 4.120 0.000 0.000 0.299 99 V C -0.516 175.700 176.094 0.203 0.000 1.035 99 V CA -0.655 61.691 62.300 0.078 0.000 0.889 99 V CB 1.322 33.141 31.823 -0.007 0.000 0.988 99 V HN 0.875 nan 8.190 nan 0.000 0.440 100 Y N 0.778 121.148 120.300 0.117 0.000 2.665 100 Y HA 0.839 5.389 4.550 -0.000 0.000 0.336 100 Y C -0.839 175.120 175.900 0.097 0.000 1.085 100 Y CA -1.505 56.677 58.100 0.136 0.000 1.096 100 Y CB 1.529 40.120 38.460 0.218 0.000 1.301 100 Y HN 0.510 nan 8.280 nan 0.000 0.493 101 D N 1.538 122.044 120.400 0.175 0.000 2.349 101 D HA 0.177 4.817 4.640 0.000 0.000 0.232 101 D C 0.737 177.112 176.300 0.126 0.000 1.071 101 D CA -0.717 53.312 54.000 0.048 0.000 0.832 101 D CB 1.289 42.144 40.800 0.092 0.000 1.086 101 D HN 0.790 nan 8.370 nan 0.000 0.504 102 I N 1.520 122.081 120.570 -0.016 0.000 2.850 102 I HA -0.098 4.072 4.170 0.000 0.000 0.266 102 I C 1.304 177.471 176.117 0.083 0.000 1.257 102 I CA 1.363 62.712 61.300 0.083 0.000 1.465 102 I CB -0.438 37.577 38.000 0.024 0.000 1.091 102 I HN 0.337 nan 8.210 nan 0.000 0.467 103 T N -2.252 112.341 114.554 0.065 0.000 3.107 103 T HA 0.134 4.484 4.350 0.000 0.000 0.249 103 T C 0.609 175.350 174.700 0.068 0.000 1.096 103 T CA -0.278 61.853 62.100 0.053 0.000 1.012 103 T CB -0.423 68.467 68.868 0.037 0.000 0.977 103 T HN 0.402 nan 8.240 nan 0.000 0.527 104 N N 1.283 120.046 118.700 0.105 0.000 2.576 104 N HA 0.181 4.921 4.740 0.000 0.000 0.269 104 N C 0.373 175.965 175.510 0.136 0.000 1.058 104 N CA -0.384 52.732 53.050 0.109 0.000 0.860 104 N CB 2.031 40.587 38.487 0.114 0.000 1.249 104 N HN 0.393 nan 8.380 nan 0.000 0.525 105 E N 2.014 122.273 120.200 0.098 0.000 2.110 105 E HA -0.182 4.168 4.350 0.000 0.000 0.193 105 E C 0.927 177.597 176.600 0.117 0.000 0.988 105 E CA 0.935 57.403 56.400 0.114 0.000 0.804 105 E CB 0.269 30.015 29.700 0.077 0.000 0.745 105 E HN 0.569 nan 8.360 nan 0.000 0.458 106 E N 0.645 120.893 120.200 0.080 0.000 2.118 106 E HA -0.189 4.161 4.350 0.000 0.000 0.195 106 E C 2.084 178.728 176.600 0.073 0.000 0.992 106 E CA 1.540 57.971 56.400 0.052 0.000 0.804 106 E CB -0.143 29.583 29.700 0.043 0.000 0.741 106 E HN 0.336 nan 8.360 nan 0.000 0.458 107 S N -0.247 115.532 115.700 0.132 0.000 2.423 107 S HA -0.132 4.338 4.470 0.000 0.000 0.231 107 S C 1.976 176.706 174.600 0.216 0.000 1.014 107 S CA 0.782 59.093 58.200 0.184 0.000 0.965 107 S CB -0.626 62.710 63.200 0.228 0.000 0.785 107 S HN 0.314 nan 8.310 nan 0.000 0.495 108 F N 3.059 122.971 119.950 -0.065 0.000 2.163 108 F HA 0.260 4.786 4.527 -0.001 0.000 0.297 108 F C 2.494 178.103 175.800 -0.318 0.000 1.094 108 F CA 0.525 58.290 58.000 -0.391 0.000 1.290 108 F CB -1.083 37.568 39.000 -0.582 0.000 1.017 108 F HN 0.282 nan 8.300 nan 0.000 0.483 109 A N 0.431 123.098 122.820 -0.256 0.000 1.933 109 A HA -0.212 4.109 4.320 0.000 0.000 0.218 109 A C 2.247 179.687 177.584 -0.241 0.000 1.175 109 A CA 1.831 53.659 52.037 -0.349 0.000 0.628 109 A CB -0.773 18.111 19.000 -0.192 0.000 0.814 109 A HN 0.390 nan 8.150 nan 0.000 0.444 110 R N 0.165 120.605 120.500 -0.101 0.000 2.092 110 R HA 0.004 4.344 4.340 0.000 0.000 0.231 110 R C 2.121 178.439 176.300 0.030 0.000 1.119 110 R CA 1.816 57.885 56.100 -0.052 0.000 0.970 110 R CB -0.820 29.509 30.300 0.049 0.000 0.864 110 R HN 0.384 nan 8.270 nan 0.000 0.440 111 A N 0.835 123.705 122.820 0.084 0.000 1.933 111 A HA -0.176 4.144 4.320 0.000 0.000 0.218 111 A C 1.928 179.541 177.584 0.048 0.000 1.175 111 A CA 1.766 53.911 52.037 0.181 0.000 0.628 111 A CB -0.427 18.688 19.000 0.191 0.000 0.814 111 A HN 0.405 nan 8.150 nan 0.000 0.444 112 K N -0.265 119.998 120.400 -0.229 0.000 2.147 112 K HA -0.115 4.205 4.320 0.000 0.000 0.205 112 K C 1.520 178.075 176.600 -0.076 0.000 1.049 112 K CA 1.287 57.435 56.287 -0.231 0.000 0.936 112 K CB -0.222 31.945 32.500 -0.554 0.000 0.722 112 K HN 0.406 nan 8.250 nan 0.000 0.446 113 N N 0.078 118.704 118.700 -0.124 0.000 2.270 113 N HA -0.119 4.621 4.740 0.000 0.000 0.181 113 N C 1.464 176.910 175.510 -0.107 0.000 1.016 113 N CA 0.962 53.925 53.050 -0.145 0.000 0.870 113 N CB -0.164 38.182 38.487 -0.234 0.000 0.979 113 N HN 0.312 nan 8.380 nan 0.000 0.431 114 W N 1.046 122.321 121.300 -0.042 0.000 2.381 114 W HA -0.071 4.588 4.660 -0.001 0.000 0.301 114 W C 2.232 178.730 176.519 -0.036 0.000 1.205 114 W CA 0.315 57.645 57.345 -0.025 0.000 1.285 114 W CB -0.393 29.060 29.460 -0.010 0.000 1.133 114 W HN -0.191 nan 8.180 nan 0.000 0.521 115 V N 0.770 120.818 119.914 0.223 0.000 2.343 115 V HA -0.355 3.765 4.120 0.000 0.000 0.247 115 V C 2.296 178.428 176.094 0.063 0.000 1.051 115 V CA 2.223 64.600 62.300 0.130 0.000 1.036 115 V CB -0.873 31.046 31.823 0.160 0.000 0.654 115 V HN 0.175 nan 8.190 nan 0.000 0.451 116 K N 0.120 120.549 120.400 0.048 0.000 2.057 116 K HA -0.276 4.044 4.320 0.000 0.000 0.207 116 K C 2.228 178.831 176.600 0.004 0.000 1.049 116 K CA 2.154 58.448 56.287 0.011 0.000 0.931 116 K CB -0.176 32.318 32.500 -0.010 0.000 0.714 116 K HN 0.598 nan 8.250 nan 0.000 0.440 117 E N 0.563 120.773 120.200 0.016 0.000 2.077 117 E HA -0.189 4.161 4.350 0.000 0.000 0.193 117 E C 2.090 178.652 176.600 -0.063 0.000 0.989 117 E CA 1.069 57.483 56.400 0.022 0.000 0.800 117 E CB -0.045 29.713 29.700 0.098 0.000 0.746 117 E HN 0.344 nan 8.360 nan 0.000 0.452 118 L N 0.422 121.581 121.223 -0.106 0.000 2.046 118 L HA -0.204 4.137 4.340 0.000 0.000 0.208 118 L C 2.692 179.502 176.870 -0.100 0.000 1.077 118 L CA 1.310 56.017 54.840 -0.223 0.000 0.747 118 L CB -0.371 41.592 42.059 -0.161 0.000 0.896 118 L HN 0.212 nan 8.230 nan 0.000 0.432 119 Q N -0.350 119.423 119.800 -0.045 0.000 2.226 119 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 119 Q C 2.264 178.256 176.000 -0.013 0.000 0.975 119 Q CA 1.245 57.033 55.803 -0.025 0.000 0.866 119 Q CB 0.032 28.758 28.738 -0.020 0.000 0.915 119 Q HN 0.482 nan 8.270 nan 0.000 0.440 120 R N -0.642 119.853 120.500 -0.009 0.000 2.156 120 R HA 0.033 4.373 4.340 0.000 0.000 0.207 120 R C 1.636 177.955 176.300 0.033 0.000 1.040 120 R CA 0.655 56.761 56.100 0.010 0.000 1.013 120 R CB 0.385 30.693 30.300 0.013 0.000 0.931 120 R HN 0.119 nan 8.270 nan 0.000 0.465 121 Q N -0.732 119.094 119.800 0.043 0.000 2.245 121 Q HA 0.333 4.673 4.340 0.000 0.000 0.236 121 Q C 0.332 176.437 176.000 0.175 0.000 0.842 121 Q CA 0.173 56.051 55.803 0.126 0.000 0.945 121 Q CB 1.320 30.202 28.738 0.240 0.000 1.122 121 Q HN 0.155 nan 8.270 nan 0.000 0.506 122 A N 1.061 123.913 122.820 0.054 0.000 2.257 122 A HA 0.444 4.764 4.320 0.000 0.000 0.290 122 A C 0.235 177.873 177.584 0.090 0.000 1.201 122 A CA -0.253 51.847 52.037 0.104 0.000 0.863 122 A CB 0.328 19.301 19.000 -0.046 0.000 1.256 122 A HN 0.083 nan 8.150 nan 0.000 0.506 123 S N 0.544 116.306 115.700 0.103 0.000 2.546 123 S HA 0.154 4.625 4.470 0.000 0.000 0.290 123 S C -1.015 173.617 174.600 0.053 0.000 1.290 123 S CA -0.504 57.745 58.200 0.081 0.000 1.069 123 S CB 0.355 63.611 63.200 0.093 0.000 0.846 123 S HN 0.458 nan 8.310 nan 0.000 0.495 124 P HA -0.078 nan 4.420 nan 0.000 0.225 124 P C 0.128 177.442 177.300 0.024 0.000 1.148 124 P CA 1.175 64.291 63.100 0.027 0.000 0.779 124 P CB -0.217 31.498 31.700 0.026 0.000 0.780 125 N N -0.693 118.027 118.700 0.034 0.000 2.230 125 N HA 0.150 4.890 4.740 0.000 0.000 0.202 125 N C 0.746 176.274 175.510 0.030 0.000 1.119 125 N CA -0.470 52.598 53.050 0.030 0.000 0.851 125 N CB 0.167 38.679 38.487 0.040 0.000 0.990 125 N HN 0.164 nan 8.380 nan 0.000 0.497 126 I N 1.770 122.361 120.570 0.034 0.000 2.752 126 I HA -0.057 4.113 4.170 0.000 0.000 0.287 126 I C -0.263 175.859 176.117 0.008 0.000 1.188 126 I CA 0.011 61.332 61.300 0.035 0.000 1.427 126 I CB 0.689 38.713 38.000 0.039 0.000 1.365 126 I HN -0.230 nan 8.210 nan 0.000 0.585 127 V N 8.882 128.796 119.914 -0.001 0.000 2.406 127 V HA 0.297 4.418 4.120 0.000 0.000 0.272 127 V C 0.244 176.322 176.094 -0.026 0.000 1.043 127 V CA -0.279 62.006 62.300 -0.024 0.000 0.915 127 V CB 1.043 32.838 31.823 -0.047 0.000 0.988 127 V HN 0.434 nan 8.190 nan 0.000 0.466 128 I N 4.717 125.270 120.570 -0.028 0.000 2.362 128 I HA 0.692 4.862 4.170 0.000 0.000 0.289 128 I C 0.357 176.457 176.117 -0.028 0.000 0.994 128 I CA -0.340 60.944 61.300 -0.026 0.000 1.158 128 I CB 1.690 39.681 38.000 -0.014 0.000 1.315 128 I HN 0.645 nan 8.210 nan 0.000 0.451 129 A N 6.599 129.390 122.820 -0.048 0.000 2.320 129 A HA 0.844 5.164 4.320 0.000 0.000 0.334 129 A C -1.179 176.418 177.584 0.021 0.000 1.147 129 A CA -0.522 51.489 52.037 -0.044 0.000 0.820 129 A CB 1.549 20.458 19.000 -0.151 0.000 1.218 129 A HN 0.615 nan 8.150 nan 0.000 0.482 130 L N 1.623 122.919 121.223 0.122 0.000 2.349 130 L HA 0.642 4.982 4.340 0.000 0.000 0.278 130 L C -0.040 176.992 176.870 0.271 0.000 0.996 130 L CA 0.084 55.086 54.840 0.269 0.000 0.825 130 L CB 1.890 44.206 42.059 0.427 0.000 1.243 130 L HN 0.598 nan 8.230 nan 0.000 0.412 131 S N 3.564 119.346 115.700 0.137 0.000 2.438 131 S HA 0.696 5.167 4.470 0.000 0.000 0.316 131 S C 0.199 174.682 174.600 -0.194 0.000 1.084 131 S CA -0.239 57.932 58.200 -0.047 0.000 1.107 131 S CB 0.611 63.730 63.200 -0.135 0.000 0.981 131 S HN 0.950 nan 8.310 nan 0.000 0.466 132 G N 4.477 113.107 108.800 -0.284 0.000 2.639 132 G HA2 0.233 4.194 3.960 0.000 0.000 0.312 132 G HA3 0.233 4.194 3.960 0.000 0.000 0.312 132 G C 0.008 174.631 174.900 -0.461 0.000 0.911 132 G CA -0.563 44.047 45.100 -0.817 0.000 1.410 132 G HN 0.700 nan 8.290 nan 0.000 0.469 133 N N 1.173 119.618 118.700 -0.424 0.000 2.434 133 N HA 0.255 4.995 4.740 0.000 0.000 0.266 133 N C 0.730 176.145 175.510 -0.157 0.000 1.223 133 N CA -0.437 52.482 53.050 -0.219 0.000 0.972 133 N CB 0.425 38.826 38.487 -0.143 0.000 1.207 133 N HN 0.467 nan 8.380 nan 0.000 0.525 134 K N -0.882 119.452 120.400 -0.110 0.000 3.167 134 K HA -0.196 4.124 4.320 0.000 0.000 0.272 134 K C 0.197 176.746 176.600 -0.086 0.000 1.137 134 K CA 0.571 56.806 56.287 -0.085 0.000 0.800 134 K CB -2.055 30.420 32.500 -0.043 0.000 1.253 134 K HN 0.523 nan 8.250 nan 0.000 0.497 135 A N 1.406 124.164 122.820 -0.103 0.000 2.121 135 A HA -0.173 4.147 4.320 0.000 0.000 0.218 135 A C 1.858 179.394 177.584 -0.081 0.000 1.154 135 A CA 1.596 53.583 52.037 -0.083 0.000 0.679 135 A CB -0.218 18.726 19.000 -0.092 0.000 0.795 135 A HN 0.616 nan 8.150 nan 0.000 0.458 136 D N 0.041 120.382 120.400 -0.098 0.000 2.350 136 D HA -0.092 4.548 4.640 0.000 0.000 0.216 136 D C 0.988 177.246 176.300 -0.069 0.000 0.968 136 D CA 0.557 54.499 54.000 -0.095 0.000 0.894 136 D CB -0.259 40.463 40.800 -0.130 0.000 0.909 136 D HN 0.495 nan 8.370 nan 0.000 0.520 137 L N 0.717 121.907 121.223 -0.056 0.000 2.912 137 L HA 0.343 4.683 4.340 0.000 0.000 0.240 137 L C 1.980 178.836 176.870 -0.022 0.000 1.262 137 L CA -0.353 54.467 54.840 -0.033 0.000 1.058 137 L CB 0.283 42.329 42.059 -0.022 0.000 1.383 137 L HN -0.054 nan 8.230 nan 0.000 0.512 138 A N 1.120 123.923 122.820 -0.028 0.000 2.125 138 A HA -0.194 4.126 4.320 0.000 0.000 0.219 138 A C 2.025 179.603 177.584 -0.010 0.000 1.156 138 A CA 1.548 53.574 52.037 -0.017 0.000 0.671 138 A CB -0.473 18.511 19.000 -0.028 0.000 0.794 138 A HN 0.726 nan 8.150 nan 0.000 0.459 139 N N -0.387 118.306 118.700 -0.013 0.000 2.550 139 N HA -0.097 4.644 4.740 0.000 0.000 0.186 139 N C 0.577 176.086 175.510 -0.000 0.000 1.110 139 N CA 0.906 53.951 53.050 -0.008 0.000 0.912 139 N CB -0.112 38.369 38.487 -0.010 0.000 0.968 139 N HN 0.520 nan 8.380 nan 0.000 0.448 140 K N 0.372 120.773 120.400 0.002 0.000 2.592 140 K HA 0.154 4.475 4.320 0.000 0.000 0.203 140 K C -0.086 176.522 176.600 0.014 0.000 1.070 140 K CA -0.509 55.784 56.287 0.009 0.000 1.062 140 K CB 1.110 33.617 32.500 0.011 0.000 0.814 140 K HN 0.066 nan 8.250 nan 0.000 0.502 141 R N 0.907 121.415 120.500 0.013 0.000 2.583 141 R HA -0.009 4.332 4.340 0.000 0.000 0.274 141 R C 0.367 176.679 176.300 0.021 0.000 0.998 141 R CA 0.643 56.756 56.100 0.021 0.000 1.081 141 R CB 0.553 30.867 30.300 0.023 0.000 0.940 141 R HN 0.251 nan 8.270 nan 0.000 0.413 142 A N 4.395 127.229 122.820 0.023 0.000 2.390 142 A HA 0.221 4.541 4.320 0.000 0.000 0.225 142 A C -0.475 177.100 177.584 -0.016 0.000 1.232 142 A CA -0.158 51.889 52.037 0.015 0.000 0.964 142 A CB 0.825 19.844 19.000 0.031 0.000 1.064 142 A HN 0.392 nan 8.150 nan 0.000 0.525 143 V N 2.250 122.139 119.914 -0.042 0.000 2.376 143 V HA 0.280 4.400 4.120 0.000 0.000 0.287 143 V C -1.317 174.715 176.094 -0.103 0.000 1.015 143 V CA -1.070 61.121 62.300 -0.183 0.000 0.834 143 V CB 1.323 32.889 31.823 -0.428 0.000 1.001 143 V HN 0.258 nan 8.190 nan 0.000 0.428 144 D N 2.647 122.994 120.400 -0.087 0.000 2.458 144 D HA 0.037 4.677 4.640 0.000 0.000 0.243 144 D C 0.697 177.019 176.300 0.037 0.000 1.146 144 D CA 0.160 54.164 54.000 0.008 0.000 0.877 144 D CB 0.800 41.607 40.800 0.011 0.000 1.176 144 D HN 0.480 nan 8.370 nan 0.000 0.461 145 F N 2.487 122.452 119.950 0.026 0.000 2.095 145 F HA -0.288 4.239 4.527 0.000 0.000 0.298 145 F C 2.268 178.124 175.800 0.092 0.000 1.104 145 F CA 1.698 59.770 58.000 0.121 0.000 1.232 145 F CB 0.081 39.160 39.000 0.132 0.000 0.987 145 F HN 0.309 nan 8.300 nan 0.000 0.475 146 Q N 0.799 120.700 119.800 0.169 0.000 2.124 146 Q HA -0.195 4.145 4.340 0.000 0.000 0.202 146 Q C 1.978 177.930 176.000 -0.080 0.000 0.977 146 Q CA 2.100 57.930 55.803 0.044 0.000 0.850 146 Q CB -0.389 28.428 28.738 0.131 0.000 0.901 146 Q HN 0.617 nan 8.270 nan 0.000 0.429 147 E N -0.608 119.554 120.200 -0.064 0.000 2.077 147 E HA -0.160 4.191 4.350 0.000 0.000 0.193 147 E C 1.849 178.393 176.600 -0.093 0.000 0.989 147 E CA 0.987 57.357 56.400 -0.050 0.000 0.800 147 E CB -0.212 29.475 29.700 -0.022 0.000 0.746 147 E HN 0.492 nan 8.360 nan 0.000 0.452 148 A N 1.012 123.659 122.820 -0.288 0.000 1.930 148 A HA -0.244 4.076 4.320 0.000 0.000 0.217 148 A C 2.128 179.267 177.584 -0.741 0.000 1.175 148 A CA 1.586 53.339 52.037 -0.473 0.000 0.627 148 A CB -0.412 18.110 19.000 -0.796 0.000 0.815 148 A HN 0.124 nan 8.150 nan 0.000 0.443 149 Q N 0.322 119.658 119.800 -0.773 0.000 2.084 149 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 149 Q C 2.183 178.042 176.000 -0.236 0.000 0.978 149 Q CA 2.329 57.832 55.803 -0.500 0.000 0.844 149 Q CB -0.468 28.079 28.738 -0.317 0.000 0.898 149 Q HN 0.536 nan 8.270 nan 0.000 0.426 150 S N -0.588 115.021 115.700 -0.152 0.000 2.368 150 S HA -0.150 4.321 4.470 0.000 0.000 0.225 150 S C 1.523 176.077 174.600 -0.077 0.000 1.030 150 S CA 1.108 59.263 58.200 -0.076 0.000 0.999 150 S CB -0.628 62.554 63.200 -0.031 0.000 0.844 150 S HN 0.616 nan 8.310 nan 0.000 0.459 151 Y N 2.535 122.748 120.300 -0.145 0.000 2.145 151 Y HA -0.151 4.401 4.550 0.004 0.000 0.286 151 Y C 2.353 178.172 175.900 -0.135 0.000 1.145 151 Y CA 1.074 59.096 58.100 -0.131 0.000 1.148 151 Y CB -0.860 37.528 38.460 -0.120 0.000 0.981 151 Y HN 0.192 nan 8.280 nan 0.000 0.507 152 A N 0.258 122.872 122.820 -0.342 0.000 1.902 152 A HA -0.176 4.144 4.320 0.000 0.000 0.217 152 A C 1.946 179.382 177.584 -0.248 0.000 1.181 152 A CA 1.937 53.779 52.037 -0.325 0.000 0.623 152 A CB -0.879 18.040 19.000 -0.135 0.000 0.818 152 A HN 0.551 nan 8.150 nan 0.000 0.443 153 D N 0.412 120.709 120.400 -0.171 0.000 2.117 153 D HA -0.124 4.516 4.640 0.000 0.000 0.197 153 D C 1.229 177.444 176.300 -0.141 0.000 0.987 153 D CA 1.446 55.378 54.000 -0.113 0.000 0.829 153 D CB -0.453 40.305 40.800 -0.070 0.000 0.961 153 D HN 0.382 nan 8.370 nan 0.000 0.460 154 D N 0.082 120.374 120.400 -0.179 0.000 2.264 154 D HA -0.077 4.563 4.640 0.000 0.000 0.208 154 D C 0.873 177.049 176.300 -0.206 0.000 0.966 154 D CA 0.709 54.610 54.000 -0.165 0.000 0.864 154 D CB -0.347 40.365 40.800 -0.147 0.000 0.933 154 D HN 0.220 nan 8.370 nan 0.000 0.499 155 N N -0.603 117.907 118.700 -0.316 0.000 2.214 155 N HA 0.069 4.809 4.740 0.000 0.000 0.214 155 N C -0.620 174.773 175.510 -0.195 0.000 1.132 155 N CA -0.008 52.864 53.050 -0.297 0.000 0.856 155 N CB 0.656 38.840 38.487 -0.506 0.000 1.020 155 N HN -0.262 nan 8.380 nan 0.000 0.509 156 S N 0.403 116.012 115.700 -0.152 0.000 3.628 156 S HA -0.163 4.307 4.470 0.000 0.000 0.373 156 S C -0.393 174.158 174.600 -0.082 0.000 0.968 156 S CA 0.425 58.568 58.200 -0.095 0.000 1.215 156 S CB -1.629 61.529 63.200 -0.070 0.000 0.912 156 S HN 0.313 nan 8.310 nan 0.000 0.495 157 L N 0.462 121.630 121.223 -0.091 0.000 2.346 157 L HA 0.622 4.962 4.340 0.000 0.000 0.274 157 L C 0.321 177.198 176.870 0.011 0.000 1.007 157 L CA -0.767 54.049 54.840 -0.041 0.000 0.818 157 L CB 1.470 43.504 42.059 -0.041 0.000 1.284 157 L HN 0.268 nan 8.230 nan 0.000 0.424 158 L N 3.186 124.423 121.223 0.022 0.000 2.312 158 L HA 0.326 4.666 4.340 0.000 0.000 0.287 158 L C -0.942 175.988 176.870 0.101 0.000 1.091 158 L CA -0.217 54.643 54.840 0.033 0.000 0.846 158 L CB 0.272 42.317 42.059 -0.024 0.000 1.219 158 L HN 0.438 nan 8.230 nan 0.000 0.439 159 F N 6.706 126.637 119.950 -0.032 0.000 2.421 159 F HA 0.676 5.202 4.527 -0.001 0.000 0.337 159 F C -0.633 175.163 175.800 -0.005 0.000 1.105 159 F CA -0.770 57.222 58.000 -0.013 0.000 1.049 159 F CB 1.215 40.204 39.000 -0.019 0.000 1.139 159 F HN 0.343 nan 8.300 nan 0.000 0.479 160 M N 4.606 123.747 119.600 -0.765 0.000 2.470 160 M HA 0.268 4.748 4.480 0.000 0.000 0.285 160 M C -1.105 174.701 176.300 -0.824 0.000 1.213 160 M CA -0.696 54.144 55.300 -0.767 0.000 0.901 160 M CB 2.769 35.165 32.600 -0.339 0.000 1.718 160 M HN 0.525 nan 8.290 nan 0.000 0.469 161 E N 1.727 121.584 120.200 -0.571 0.000 2.301 161 E HA 0.478 4.828 4.350 0.000 0.000 0.275 161 E C -0.511 175.957 176.600 -0.220 0.000 1.030 161 E CA -0.086 56.139 56.400 -0.292 0.000 0.852 161 E CB 1.627 31.292 29.700 -0.057 0.000 1.060 161 E HN 0.672 nan 8.360 nan 0.000 0.401 162 T N -1.130 113.308 114.554 -0.194 0.000 2.901 162 T HA 0.532 4.882 4.350 0.000 0.000 0.293 162 T C -0.537 174.079 174.700 -0.139 0.000 1.084 162 T CA -0.934 61.072 62.100 -0.156 0.000 1.008 162 T CB 1.813 70.591 68.868 -0.151 0.000 1.170 162 T HN 0.219 nan 8.240 nan 0.000 0.509 163 S N -0.408 115.214 115.700 -0.129 0.000 2.775 163 S HA 0.585 5.055 4.470 0.000 0.000 0.277 163 S C 1.054 175.554 174.600 -0.166 0.000 1.156 163 S CA -0.138 57.969 58.200 -0.155 0.000 1.081 163 S CB 0.533 63.629 63.200 -0.174 0.000 1.054 163 S HN 1.147 nan 8.310 nan 0.000 0.482 164 A N 4.810 127.545 122.820 -0.141 0.000 1.972 164 A HA -0.031 4.290 4.320 0.000 0.000 0.219 164 A C 1.981 179.328 177.584 -0.394 0.000 1.169 164 A CA 1.651 53.633 52.037 -0.092 0.000 0.635 164 A CB -0.415 18.654 19.000 0.115 0.000 0.810 164 A HN 0.807 nan 8.150 nan 0.000 0.446 165 K N -0.379 119.511 120.400 -0.849 0.000 2.057 165 K HA -0.146 4.174 4.320 0.000 0.000 0.206 165 K C 1.974 178.182 176.600 -0.653 0.000 1.050 165 K CA 1.971 57.371 56.287 -1.478 0.000 0.935 165 K CB -0.201 31.593 32.500 -1.176 0.000 0.715 165 K HN 0.597 nan 8.250 nan 0.000 0.439 166 T N -3.022 111.305 114.554 -0.378 0.000 3.037 166 T HA 0.064 4.414 4.350 0.000 0.000 0.251 166 T C 0.970 175.584 174.700 -0.144 0.000 1.079 166 T CA 0.772 62.741 62.100 -0.218 0.000 1.067 166 T CB 0.083 68.851 68.868 -0.167 0.000 0.948 166 T HN 0.397 nan 8.240 nan 0.000 0.496 167 S N -0.072 115.546 115.700 -0.136 0.000 2.541 167 S HA -0.225 4.246 4.470 0.000 0.000 0.262 167 S C 0.235 174.800 174.600 -0.058 0.000 1.321 167 S CA 0.503 58.663 58.200 -0.068 0.000 1.243 167 S CB -2.731 60.446 63.200 -0.038 0.000 1.531 167 S HN 0.824 nan 8.310 nan 0.000 0.656 168 M N 2.614 122.162 119.600 -0.086 0.000 2.336 168 M HA 0.116 4.596 4.480 0.000 0.000 0.371 168 M C 0.619 176.872 176.300 -0.077 0.000 1.542 168 M CA 1.577 56.828 55.300 -0.081 0.000 0.959 168 M CB -0.395 32.145 32.600 -0.101 0.000 2.033 168 M HN 0.432 nan 8.290 nan 0.000 0.472 169 N N 2.048 120.710 118.700 -0.063 0.000 2.732 169 N HA -0.192 4.549 4.740 0.000 0.000 0.250 169 N C 0.510 175.990 175.510 -0.051 0.000 1.097 169 N CA 1.045 54.055 53.050 -0.067 0.000 0.812 169 N CB -1.582 36.839 38.487 -0.110 0.000 1.148 169 N HN 0.573 nan 8.380 nan 0.000 0.572 170 V N 0.257 120.168 119.914 -0.005 0.000 2.283 170 V HA -0.171 3.950 4.120 0.000 0.000 0.243 170 V C 2.195 178.377 176.094 0.147 0.000 1.039 170 V CA 2.236 64.574 62.300 0.063 0.000 1.016 170 V CB -0.449 31.434 31.823 0.100 0.000 0.650 170 V HN 0.431 nan 8.190 nan 0.000 0.449 171 N N 0.159 118.958 118.700 0.165 0.000 2.166 171 N HA -0.183 4.557 4.740 0.000 0.000 0.186 171 N C 1.705 177.297 175.510 0.137 0.000 1.019 171 N CA 1.425 54.618 53.050 0.239 0.000 0.856 171 N CB -0.064 38.542 38.487 0.198 0.000 0.993 171 N HN 0.485 nan 8.380 nan 0.000 0.426 172 E N 0.307 120.541 120.200 0.057 0.000 2.085 172 E HA -0.126 4.224 4.350 0.000 0.000 0.194 172 E C 1.918 178.491 176.600 -0.044 0.000 0.994 172 E CA 0.872 57.279 56.400 0.011 0.000 0.801 172 E CB -0.210 29.479 29.700 -0.019 0.000 0.743 172 E HN 0.462 nan 8.360 nan 0.000 0.453 173 I N -0.491 120.006 120.570 -0.122 0.000 2.315 173 I HA -0.237 3.933 4.170 0.000 0.000 0.248 173 I C 1.391 177.299 176.117 -0.349 0.000 1.117 173 I CA 0.975 62.125 61.300 -0.250 0.000 1.404 173 I CB 0.069 37.859 38.000 -0.349 0.000 1.071 173 I HN 0.058 nan 8.210 nan 0.000 0.419 174 F N 0.011 119.727 119.950 -0.389 0.000 2.186 174 F HA -0.229 4.299 4.527 0.001 0.000 0.299 174 F C 2.430 178.156 175.800 -0.123 0.000 1.090 174 F CA 1.226 58.903 58.000 -0.538 0.000 1.307 174 F CB -0.441 37.788 39.000 -1.284 0.000 1.019 174 F HN 0.030 nan 8.300 nan 0.000 0.489 175 M N -0.333 119.360 119.600 0.155 0.000 2.175 175 M HA -0.124 4.356 4.480 0.000 0.000 0.264 175 M C 2.534 178.901 176.300 0.111 0.000 1.063 175 M CA 1.571 56.985 55.300 0.191 0.000 1.119 175 M CB -1.658 31.032 32.600 0.150 0.000 1.377 175 M HN 0.185 nan 8.290 nan 0.000 0.415 176 A N 0.283 123.121 122.820 0.031 0.000 1.933 176 A HA -0.110 4.210 4.320 0.000 0.000 0.218 176 A C 2.237 179.821 177.584 -0.001 0.000 1.175 176 A CA 1.221 53.259 52.037 0.002 0.000 0.628 176 A CB -0.764 18.213 19.000 -0.037 0.000 0.814 176 A HN 0.447 nan 8.150 nan 0.000 0.444 177 I N -0.350 120.211 120.570 -0.016 0.000 2.202 177 I HA -0.252 3.918 4.170 0.000 0.000 0.242 177 I C 2.977 179.146 176.117 0.087 0.000 1.091 177 I CA 0.960 62.255 61.300 -0.008 0.000 1.368 177 I CB -0.338 37.610 38.000 -0.087 0.000 1.058 177 I HN 0.350 nan 8.210 nan 0.000 0.410 178 A N 0.858 123.832 122.820 0.257 0.000 1.940 178 A HA -0.251 4.069 4.320 0.000 0.000 0.219 178 A C 2.278 179.885 177.584 0.038 0.000 1.176 178 A CA 1.758 53.915 52.037 0.199 0.000 0.631 178 A CB -0.494 18.670 19.000 0.272 0.000 0.814 178 A HN 0.349 nan 8.150 nan 0.000 0.446 179 K N -0.711 119.718 120.400 0.049 0.000 2.211 179 K HA -0.057 4.263 4.320 0.000 0.000 0.203 179 K C 1.283 177.875 176.600 -0.012 0.000 1.050 179 K CA 1.036 57.337 56.287 0.023 0.000 0.945 179 K CB 0.008 32.525 32.500 0.029 0.000 0.732 179 K HN 0.195 nan 8.250 nan 0.000 0.451 180 K N 0.444 120.821 120.400 -0.039 0.000 2.404 180 K HA 0.168 4.488 4.320 0.000 0.000 0.194 180 K C 0.882 177.410 176.600 -0.121 0.000 1.023 180 K CA 0.182 56.434 56.287 -0.059 0.000 1.094 180 K CB 0.222 32.693 32.500 -0.049 0.000 0.841 180 K HN 0.103 nan 8.250 nan 0.000 0.523 181 L N 0.000 121.082 121.223 -0.236 0.000 2.949 181 L HA 0.000 4.340 4.340 0.000 0.000 0.249 181 L CA 0.000 54.531 54.840 -0.514 0.000 0.813 181 L CB 0.000 41.265 42.059 -1.323 0.000 0.961 181 L HN 0.000 nan 8.230 nan 0.000 0.502