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 2wgp_1_A DATA FIRST_RESID 24 DATA SEQUENCE IGGIAQITSS LFLGRGSVAS NRHLLQARGI TCIVNATIEI PNFNWPQFEY DATA SEQUENCE VKVPLADMPH APIGLYFDTV ADKIHSVSRK HGATLVHCAA GVSRSATLCI DATA SEQUENCE AYLMKFHNVC LLEAYNWVKA RRPVIRPNVG FWRQLIDYER QLFGKSTVKM DATA SEQUENCE VQTPYGIVPD VYEKESRH 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.126 176.117 0.014 0.000 1.063 24 I CA 0.000 61.306 61.300 0.011 0.000 1.566 24 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 25 G N 2.126 110.932 108.800 0.009 0.000 2.380 25 G HA2 0.613 4.572 3.960 -0.002 0.000 0.242 25 G HA3 0.613 4.572 3.960 -0.002 0.000 0.242 25 G C 1.347 176.252 174.900 0.009 0.000 1.298 25 G CA 0.926 46.033 45.100 0.012 0.000 0.878 25 G HN 3.001 nan 8.290 nan 0.000 0.542 26 G N 0.864 109.675 108.800 0.018 0.000 2.176 26 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.253 26 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.253 26 G C 0.187 175.100 174.900 0.023 0.000 0.979 26 G CA 0.510 45.620 45.100 0.018 0.000 0.641 26 G HN 1.278 nan 8.290 nan 0.000 0.530 27 I N -0.075 120.516 120.570 0.034 0.000 2.722 27 I HA 0.741 4.910 4.170 -0.002 0.000 0.295 27 I C -0.705 175.474 176.117 0.104 0.000 1.161 27 I CA -0.543 60.794 61.300 0.062 0.000 1.032 27 I CB 1.972 39.986 38.000 0.022 0.000 1.244 27 I HN 0.658 nan 8.210 nan 0.000 0.421 28 A N 6.130 129.041 122.820 0.151 0.000 2.455 28 A HA 0.525 4.844 4.320 -0.002 0.000 0.300 28 A C -1.318 176.369 177.584 0.170 0.000 1.040 28 A CA -0.531 51.591 52.037 0.142 0.000 0.697 28 A CB 1.783 20.832 19.000 0.083 0.000 1.265 28 A HN 0.710 nan 8.150 nan 0.000 0.407 29 Q N 1.544 121.403 119.800 0.099 0.000 2.267 29 Q HA 0.388 4.727 4.340 -0.002 0.000 0.255 29 Q C -0.088 175.817 176.000 -0.159 0.000 0.923 29 Q CA -0.500 55.154 55.803 -0.248 0.000 0.925 29 Q CB 0.493 29.074 28.738 -0.262 0.000 1.195 29 Q HN 0.683 nan 8.270 nan 0.000 0.417 30 I N 1.631 122.061 120.570 -0.234 0.000 2.947 30 I HA 0.058 4.227 4.170 -0.002 0.000 0.263 30 I C 1.215 177.373 176.117 0.069 0.000 1.130 30 I CA 0.875 62.153 61.300 -0.037 0.000 1.448 30 I CB -0.666 37.242 38.000 -0.153 0.000 1.222 30 I HN 0.720 nan 8.210 nan 0.000 0.453 31 T N -2.466 112.013 114.554 -0.125 0.000 2.804 31 T HA 0.276 4.625 4.350 -0.002 0.000 0.290 31 T C 1.113 175.726 174.700 -0.146 0.000 1.099 31 T CA 0.211 62.301 62.100 -0.017 0.000 1.011 31 T CB 1.589 70.476 68.868 0.032 0.000 1.291 31 T HN 0.110 nan 8.240 nan 0.000 0.523 32 S N 0.522 116.210 115.700 -0.019 0.000 2.420 32 S HA -0.116 4.353 4.470 -0.002 0.000 0.237 32 S C 1.641 176.227 174.600 -0.023 0.000 1.023 32 S CA 1.533 59.725 58.200 -0.014 0.000 0.991 32 S CB -0.947 62.291 63.200 0.064 0.000 0.792 32 S HN 1.405 nan 8.310 nan 0.000 0.488 33 S N -0.512 115.167 115.700 -0.036 0.000 2.749 33 S HA 0.576 5.045 4.470 -0.002 0.000 0.246 33 S C -0.423 174.136 174.600 -0.069 0.000 1.023 33 S CA -0.719 57.483 58.200 0.004 0.000 1.012 33 S CB 0.066 63.277 63.200 0.017 0.000 0.942 33 S HN 0.424 nan 8.310 nan 0.000 0.531 34 L N 1.023 122.092 121.223 -0.257 0.000 2.470 34 L HA 0.775 5.114 4.340 -0.002 0.000 0.268 34 L C -1.996 174.598 176.870 -0.460 0.000 0.964 34 L CA -0.664 54.020 54.840 -0.260 0.000 0.839 34 L CB 1.402 43.272 42.059 -0.315 0.000 1.276 34 L HN 0.223 nan 8.230 nan 0.000 0.403 35 F N 4.727 124.627 119.950 -0.084 0.000 2.577 35 F HA 0.665 5.192 4.527 -0.001 0.000 0.318 35 F C -0.536 175.231 175.800 -0.055 0.000 1.065 35 F CA -0.739 57.228 58.000 -0.054 0.000 0.929 35 F CB 2.091 41.059 39.000 -0.054 0.000 1.237 35 F HN 0.411 nan 8.300 nan 0.000 0.468 36 L N 1.487 122.796 121.223 0.144 0.000 2.362 36 L HA 0.994 5.333 4.340 -0.002 0.000 0.271 36 L C -0.647 176.285 176.870 0.103 0.000 1.002 36 L CA -0.110 54.782 54.840 0.086 0.000 0.818 36 L CB 1.780 43.865 42.059 0.043 0.000 1.298 36 L HN 0.784 nan 8.230 nan 0.000 0.420 37 G N 3.479 112.338 108.800 0.099 0.000 2.649 37 G HA2 0.430 4.389 3.960 -0.002 0.000 0.290 37 G HA3 0.430 4.389 3.960 -0.002 0.000 0.290 37 G C -1.588 173.372 174.900 0.099 0.000 1.426 37 G CA -0.992 44.158 45.100 0.083 0.000 0.794 37 G HN 0.598 nan 8.290 nan 0.000 0.483 38 R N -0.621 119.913 120.500 0.057 0.000 2.582 38 R HA 0.349 4.688 4.340 -0.002 0.000 0.271 38 R C 1.712 178.000 176.300 -0.019 0.000 1.078 38 R CA 0.311 56.440 56.100 0.048 0.000 1.127 38 R CB 1.033 31.347 30.300 0.023 0.000 1.038 38 R HN 0.628 nan 8.270 nan 0.000 0.500 39 G N 0.364 109.161 108.800 -0.006 0.000 2.432 39 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.219 39 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.219 39 G C 1.493 176.264 174.900 -0.214 0.000 1.135 39 G CA 1.017 45.990 45.100 -0.211 0.000 0.767 39 G HN 0.685 nan 8.290 nan 0.000 0.550 40 S N 0.851 116.498 115.700 -0.089 0.000 2.387 40 S HA -0.222 4.247 4.470 -0.002 0.000 0.230 40 S C 2.438 176.983 174.600 -0.092 0.000 1.035 40 S CA 2.281 60.441 58.200 -0.066 0.000 1.014 40 S CB -0.811 62.372 63.200 -0.029 0.000 0.836 40 S HN 0.841 nan 8.310 nan 0.000 0.466 41 V N -0.531 119.315 119.914 -0.113 0.000 2.871 41 V HA 0.380 4.499 4.120 -0.002 0.000 0.256 41 V C 2.625 178.619 176.094 -0.166 0.000 1.082 41 V CA 0.946 63.176 62.300 -0.117 0.000 1.105 41 V CB -1.497 30.267 31.823 -0.098 0.000 0.713 41 V HN 0.561 nan 8.190 nan 0.000 0.473 42 A N 1.848 124.523 122.820 -0.242 0.000 2.019 42 A HA -0.109 4.210 4.320 -0.002 0.000 0.219 42 A C 2.405 179.936 177.584 -0.088 0.000 1.164 42 A CA 2.056 53.933 52.037 -0.265 0.000 0.644 42 A CB -0.792 17.853 19.000 -0.591 0.000 0.805 42 A HN 0.959 nan 8.150 nan 0.000 0.449 43 S N -0.575 115.086 115.700 -0.065 0.000 2.593 43 S HA 0.044 4.513 4.470 -0.002 0.000 0.217 43 S C 0.615 175.222 174.600 0.012 0.000 0.966 43 S CA 0.036 58.212 58.200 -0.040 0.000 0.914 43 S CB -0.373 62.624 63.200 -0.339 0.000 0.776 43 S HN 0.417 nan 8.310 nan 0.000 0.523 44 N N 2.673 121.335 118.700 -0.064 0.000 2.663 44 N HA 0.192 4.931 4.740 -0.002 0.000 0.250 44 N C 0.996 176.422 175.510 -0.140 0.000 1.129 44 N CA -0.273 52.725 53.050 -0.087 0.000 0.995 44 N CB 0.241 38.681 38.487 -0.078 0.000 1.324 44 N HN 0.461 nan 8.380 nan 0.000 0.512 45 R N 1.978 122.309 120.500 -0.282 0.000 2.096 45 R HA -0.244 4.095 4.340 -0.002 0.000 0.240 45 R C 1.390 177.594 176.300 -0.160 0.000 1.139 45 R CA 1.846 57.717 56.100 -0.381 0.000 0.952 45 R CB -0.308 29.297 30.300 -1.159 0.000 0.854 45 R HN 0.664 nan 8.270 nan 0.000 0.436 46 H N -0.079 118.852 119.070 -0.232 0.000 2.353 46 H HA -0.145 4.410 4.556 -0.002 0.000 0.300 46 H C 1.974 177.227 175.328 -0.124 0.000 1.090 46 H CA 1.974 57.928 56.048 -0.157 0.000 1.327 46 H CB -0.149 29.533 29.762 -0.134 0.000 1.383 46 H HN 0.237 nan 8.280 nan 0.000 0.508 47 L N -0.076 121.127 121.223 -0.034 0.000 2.046 47 L HA -0.140 4.199 4.340 -0.002 0.000 0.208 47 L C 2.022 178.771 176.870 -0.202 0.000 1.077 47 L CA 1.489 56.271 54.840 -0.097 0.000 0.747 47 L CB -0.352 41.658 42.059 -0.081 0.000 0.896 47 L HN 0.359 nan 8.230 nan 0.000 0.432 48 L N -1.319 119.778 121.223 -0.211 0.000 2.072 48 L HA -0.181 4.158 4.340 -0.002 0.000 0.205 48 L C 2.618 179.391 176.870 -0.162 0.000 1.079 48 L CA 1.142 55.817 54.840 -0.275 0.000 0.752 48 L CB -0.730 41.068 42.059 -0.435 0.000 0.906 48 L HN 0.356 nan 8.230 nan 0.000 0.436 49 Q N 0.184 119.940 119.800 -0.074 0.000 2.096 49 Q HA -0.208 4.131 4.340 -0.002 0.000 0.204 49 Q C 2.437 178.323 176.000 -0.191 0.000 0.982 49 Q CA 1.635 57.374 55.803 -0.107 0.000 0.850 49 Q CB -0.298 28.332 28.738 -0.179 0.000 0.901 49 Q HN 0.561 nan 8.270 nan 0.000 0.422 50 A N 1.045 123.698 122.820 -0.279 0.000 2.024 50 A HA -0.183 4.136 4.320 -0.002 0.000 0.220 50 A C 1.784 179.268 177.584 -0.167 0.000 1.164 50 A CA 1.300 53.193 52.037 -0.240 0.000 0.643 50 A CB -0.232 18.620 19.000 -0.246 0.000 0.806 50 A HN 0.199 nan 8.150 nan 0.000 0.451 51 R N -1.651 118.713 120.500 -0.227 0.000 2.334 51 R HA 0.266 4.605 4.340 -0.002 0.000 0.216 51 R C 1.157 177.368 176.300 -0.149 0.000 0.905 51 R CA 0.520 56.459 56.100 -0.267 0.000 1.064 51 R CB 0.070 29.923 30.300 -0.745 0.000 1.046 51 R HN 0.613 nan 8.270 nan 0.000 0.508 52 G N 1.644 110.386 108.800 -0.097 0.000 2.179 52 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.257 52 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.257 52 G C 0.156 175.057 174.900 0.002 0.000 1.010 52 G CA -0.092 44.996 45.100 -0.021 0.000 0.736 52 G HN 0.274 nan 8.290 nan 0.000 0.513 53 I N 1.258 121.791 120.570 -0.061 0.000 2.533 53 I HA 0.254 4.423 4.170 -0.002 0.000 0.284 53 I C 1.800 177.994 176.117 0.128 0.000 1.109 53 I CA 1.010 62.281 61.300 -0.049 0.000 1.412 53 I CB 1.070 38.912 38.000 -0.263 0.000 1.396 53 I HN 0.313 nan 8.210 nan 0.000 0.543 54 T N 0.883 115.501 114.554 0.107 0.000 2.959 54 T HA 0.132 4.481 4.350 -0.002 0.000 0.254 54 T C 0.206 174.985 174.700 0.132 0.000 1.003 54 T CA -0.223 61.974 62.100 0.162 0.000 0.950 54 T CB 0.210 69.120 68.868 0.070 0.000 1.090 54 T HN 0.566 nan 8.240 nan 0.000 0.503 55 C N 1.512 120.821 119.300 0.015 0.000 2.482 55 C HA 0.778 5.237 4.460 -0.002 0.000 0.317 55 C C -1.223 173.674 174.990 -0.154 0.000 1.197 55 C CA -1.279 57.705 59.018 -0.056 0.000 1.432 55 C CB 0.060 27.776 27.740 -0.039 0.000 2.062 55 C HN 0.592 nan 8.230 nan 0.000 0.471 56 I N 6.275 126.695 120.570 -0.250 0.000 2.382 56 I HA 0.357 4.526 4.170 -0.002 0.000 0.286 56 I C -0.381 175.678 176.117 -0.096 0.000 1.002 56 I CA -0.507 60.654 61.300 -0.232 0.000 1.135 56 I CB 1.764 39.524 38.000 -0.401 0.000 1.288 56 I HN 0.326 nan 8.210 nan 0.000 0.448 57 V N 5.637 125.505 119.914 -0.077 0.000 2.334 57 V HA 0.176 4.295 4.120 -0.002 0.000 0.267 57 V C 0.251 176.215 176.094 -0.217 0.000 1.040 57 V CA -0.532 61.710 62.300 -0.097 0.000 0.866 57 V CB 0.995 32.758 31.823 -0.100 0.000 1.019 57 V HN 0.635 nan 8.190 nan 0.000 0.468 58 N N 4.677 123.245 118.700 -0.220 0.000 2.602 58 N HA 0.267 5.006 4.740 -0.002 0.000 0.238 58 N C 0.430 175.731 175.510 -0.350 0.000 1.084 58 N CA -0.296 52.467 53.050 -0.479 0.000 0.952 58 N CB 1.379 39.804 38.487 -0.103 0.000 1.244 58 N HN 0.726 nan 8.380 nan 0.000 0.512 59 A N 2.911 125.499 122.820 -0.388 0.000 3.019 59 A HA 0.269 4.588 4.320 -0.002 0.000 0.262 59 A C 0.366 177.848 177.584 -0.170 0.000 1.509 59 A CA -0.230 51.652 52.037 -0.260 0.000 1.159 59 A CB -0.897 17.975 19.000 -0.212 0.000 1.042 59 A HN 0.629 nan 8.150 nan 0.000 0.641 60 T N -3.955 110.516 114.554 -0.139 0.000 2.900 60 T HA 0.588 4.937 4.350 -0.002 0.000 0.303 60 T C 0.705 175.383 174.700 -0.036 0.000 1.142 60 T CA -0.564 61.508 62.100 -0.047 0.000 1.007 60 T CB 0.894 69.773 68.868 0.019 0.000 1.156 60 T HN 0.026 nan 8.240 nan 0.000 0.490 61 I N 1.097 121.662 120.570 -0.009 0.000 2.333 61 I HA -0.004 4.165 4.170 -0.002 0.000 0.246 61 I C 2.660 178.786 176.117 0.014 0.000 1.106 61 I CA 0.942 62.242 61.300 0.001 0.000 1.411 61 I CB -0.047 37.961 38.000 0.013 0.000 1.082 61 I HN 0.840 nan 8.210 nan 0.000 0.420 62 E N 1.715 121.932 120.200 0.027 0.000 2.385 62 E HA 0.017 4.366 4.350 -0.002 0.000 0.194 62 E C 0.753 177.379 176.600 0.043 0.000 1.013 62 E CA 0.380 56.799 56.400 0.032 0.000 0.866 62 E CB 0.105 29.826 29.700 0.035 0.000 0.832 62 E HN 0.400 nan 8.360 nan 0.000 0.500 63 I N 3.661 124.271 120.570 0.065 0.000 2.312 63 I HA 0.263 4.432 4.170 -0.002 0.000 0.290 63 I C -2.320 173.847 176.117 0.083 0.000 1.008 63 I CA -2.517 58.840 61.300 0.094 0.000 1.226 63 I CB 1.321 39.425 38.000 0.173 0.000 1.371 63 I HN -0.190 nan 8.210 nan 0.000 0.468 64 P HA 0.120 nan 4.420 nan 0.000 0.275 64 P C -0.897 176.421 177.300 0.030 0.000 1.228 64 P CA -0.470 62.636 63.100 0.009 0.000 0.786 64 P CB 0.388 32.064 31.700 -0.040 0.000 0.927 65 N N 1.587 120.276 118.700 -0.019 0.000 2.454 65 N HA -0.024 4.715 4.740 -0.002 0.000 0.260 65 N C 0.684 176.089 175.510 -0.176 0.000 1.218 65 N CA 0.029 53.036 53.050 -0.072 0.000 0.904 65 N CB -0.117 38.188 38.487 -0.303 0.000 1.065 65 N HN 0.426 nan 8.380 nan 0.000 0.462 66 F N 2.246 122.084 119.950 -0.187 0.000 2.293 66 F HA -0.119 4.407 4.527 -0.001 0.000 0.300 66 F C 0.980 176.524 175.800 -0.428 0.000 1.086 66 F CA 0.657 58.508 58.000 -0.249 0.000 1.375 66 F CB 0.082 38.998 39.000 -0.141 0.000 1.045 66 F HN 0.508 nan 8.300 nan 0.000 0.516 67 N N -0.478 117.917 118.700 -0.509 0.000 2.783 67 N HA -0.243 4.496 4.740 -0.002 0.000 0.247 67 N C -1.137 174.417 175.510 0.074 0.000 1.089 67 N CA 0.516 53.276 53.050 -0.483 0.000 0.690 67 N CB -1.677 36.571 38.487 -0.399 0.000 0.991 67 N HN 0.378 nan 8.380 nan 0.000 0.552 68 W N 0.033 121.648 121.300 0.525 0.000 2.181 68 W HA 0.167 4.826 4.660 -0.001 0.000 0.335 68 W C -0.922 175.754 176.519 0.262 0.000 1.310 68 W CA -1.439 56.147 57.345 0.402 0.000 1.226 68 W CB 0.192 29.910 29.460 0.431 0.000 1.155 68 W HN 0.173 nan 8.180 nan 0.000 0.565 69 P HA -0.225 nan 4.420 nan 0.000 0.222 69 P C 1.076 178.404 177.300 0.047 0.000 1.147 69 P CA 1.463 64.670 63.100 0.179 0.000 0.790 69 P CB 0.290 32.063 31.700 0.120 0.000 0.780 70 Q N -1.586 118.121 119.800 -0.155 0.000 2.364 70 Q HA 0.011 4.350 4.340 -0.002 0.000 0.207 70 Q C 0.107 175.739 176.000 -0.613 0.000 0.970 70 Q CA 0.949 56.432 55.803 -0.534 0.000 0.888 70 Q CB -0.424 27.717 28.738 -0.995 0.000 0.951 70 Q HN 0.296 nan 8.270 nan 0.000 0.469 71 F N -0.477 119.541 119.950 0.114 0.000 2.546 71 F HA 0.362 4.888 4.527 -0.002 0.000 0.320 71 F C 0.186 175.980 175.800 -0.010 0.000 1.076 71 F CA -1.797 56.171 58.000 -0.053 0.000 0.928 71 F CB 1.132 39.959 39.000 -0.288 0.000 1.189 71 F HN -0.241 nan 8.300 nan 0.000 0.465 72 E N 1.313 121.587 120.200 0.123 0.000 2.313 72 E HA 0.268 4.617 4.350 -0.002 0.000 0.276 72 E C -1.800 174.795 176.600 -0.008 0.000 1.031 72 E CA -0.297 56.171 56.400 0.113 0.000 0.857 72 E CB 0.723 30.466 29.700 0.070 0.000 1.040 72 E HN 0.574 nan 8.360 nan 0.000 0.408 73 Y N 1.910 122.286 120.300 0.127 0.000 2.393 73 Y HA 0.401 4.950 4.550 -0.001 0.000 0.341 73 Y C -0.475 175.459 175.900 0.058 0.000 0.988 73 Y CA -0.793 57.369 58.100 0.103 0.000 1.078 73 Y CB 2.100 40.630 38.460 0.117 0.000 1.203 73 Y HN 0.211 nan 8.280 nan 0.000 0.453 74 V N 3.564 123.572 119.914 0.157 0.000 2.443 74 V HA 0.363 4.482 4.120 -0.002 0.000 0.293 74 V C -0.638 175.482 176.094 0.045 0.000 1.021 74 V CA -1.158 61.192 62.300 0.084 0.000 0.848 74 V CB 1.573 33.417 31.823 0.036 0.000 0.998 74 V HN 0.547 nan 8.190 nan 0.000 0.424 75 K N 4.055 124.475 120.400 0.035 0.000 2.211 75 K HA 0.599 4.918 4.320 -0.002 0.000 0.275 75 K C -1.008 175.535 176.600 -0.095 0.000 1.024 75 K CA -0.233 56.042 56.287 -0.021 0.000 0.887 75 K CB 1.507 34.010 32.500 0.005 0.000 1.084 75 K HN 0.427 nan 8.250 nan 0.000 0.463 76 V N 8.271 128.054 119.914 -0.219 0.000 2.266 76 V HA 0.330 4.449 4.120 -0.002 0.000 0.271 76 V C -2.194 173.670 176.094 -0.383 0.000 1.032 76 V CA -1.479 60.528 62.300 -0.489 0.000 0.806 76 V CB 1.133 32.566 31.823 -0.649 0.000 1.052 76 V HN 0.817 nan 8.190 nan 0.000 0.449 77 P HA 0.354 nan 4.420 nan 0.000 0.232 77 P C -0.673 176.588 177.300 -0.065 0.000 1.814 77 P CA -0.022 63.018 63.100 -0.101 0.000 1.085 77 P CB 0.453 32.136 31.700 -0.028 0.000 1.901 78 L N 1.557 122.726 121.223 -0.090 0.000 2.330 78 L HA 0.768 5.107 4.340 -0.002 0.000 0.271 78 L C 0.682 177.577 176.870 0.042 0.000 1.013 78 L CA -1.145 53.689 54.840 -0.009 0.000 0.816 78 L CB 1.921 43.954 42.059 -0.043 0.000 1.287 78 L HN 0.118 nan 8.230 nan 0.000 0.435 79 A N 0.210 123.083 122.820 0.089 0.000 2.279 79 A HA 0.328 4.647 4.320 -0.002 0.000 0.303 79 A C -0.481 177.200 177.584 0.162 0.000 1.108 79 A CA -0.372 51.722 52.037 0.095 0.000 0.830 79 A CB 0.620 19.663 19.000 0.072 0.000 1.106 79 A HN 0.719 nan 8.150 nan 0.000 0.493 80 D N 1.742 122.211 120.400 0.114 0.000 2.551 80 D HA 0.344 4.983 4.640 -0.002 0.000 0.223 80 D C -0.502 175.735 176.300 -0.105 0.000 1.144 80 D CA 0.327 54.371 54.000 0.074 0.000 1.025 80 D CB -0.383 40.456 40.800 0.065 0.000 1.085 80 D HN 0.239 nan 8.370 nan 0.000 0.506 81 M N 2.406 121.919 119.600 -0.144 0.000 2.501 81 M HA 0.280 4.759 4.480 -0.002 0.000 0.293 81 M C -1.925 174.200 176.300 -0.291 0.000 1.192 81 M CA -2.416 52.781 55.300 -0.171 0.000 0.886 81 M CB 1.698 34.285 32.600 -0.023 0.000 1.710 81 M HN -0.160 nan 8.290 nan 0.000 0.457 82 P HA -0.075 nan 4.420 nan 0.000 0.220 82 P C 0.573 177.737 177.300 -0.227 0.000 1.148 82 P CA 1.609 64.494 63.100 -0.358 0.000 0.803 82 P CB 0.056 31.514 31.700 -0.403 0.000 0.782 83 H N -1.503 117.590 119.070 0.038 0.000 2.539 83 H HA 0.382 4.937 4.556 -0.002 0.000 0.269 83 H C 0.659 176.049 175.328 0.105 0.000 0.980 83 H CA -0.492 55.598 56.048 0.070 0.000 1.152 83 H CB -0.036 29.752 29.762 0.043 0.000 1.407 83 H HN 0.046 nan 8.280 nan 0.000 0.564 84 A N 2.700 125.663 122.820 0.238 0.000 2.492 84 A HA 0.106 4.425 4.320 -0.002 0.000 0.254 84 A C -1.818 175.906 177.584 0.233 0.000 1.091 84 A CA -1.144 51.043 52.037 0.250 0.000 0.768 84 A CB 0.093 19.287 19.000 0.323 0.000 1.028 84 A HN 0.142 nan 8.150 nan 0.000 0.498 85 P HA 0.109 nan 4.420 nan 0.000 0.220 85 P C 0.733 177.985 177.300 -0.080 0.000 1.806 85 P CA -0.103 63.004 63.100 0.011 0.000 0.976 85 P CB 0.059 31.752 31.700 -0.011 0.000 1.952 86 I N 1.052 121.532 120.570 -0.150 0.000 2.335 86 I HA -0.185 3.984 4.170 -0.002 0.000 0.251 86 I C 2.117 177.840 176.117 -0.657 0.000 1.129 86 I CA 1.580 62.688 61.300 -0.320 0.000 1.402 86 I CB -0.387 37.180 38.000 -0.721 0.000 1.069 86 I HN 0.146 nan 8.210 nan 0.000 0.424 87 G N 0.825 109.001 108.800 -1.039 0.000 2.485 87 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.221 87 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.221 87 G C 1.563 175.889 174.900 -0.957 0.000 1.115 87 G CA 0.648 44.685 45.100 -1.771 0.000 0.751 87 G HN 0.458 nan 8.290 nan 0.000 0.567 88 L N -1.120 119.773 121.223 -0.551 0.000 2.456 88 L HA 0.017 4.356 4.340 -0.002 0.000 0.224 88 L C 1.752 178.296 176.870 -0.542 0.000 1.148 88 L CA 0.546 55.102 54.840 -0.475 0.000 0.825 88 L CB -0.142 41.635 42.059 -0.469 0.000 0.937 88 L HN 0.261 nan 8.230 nan 0.000 0.450 89 Y N -2.775 117.352 120.300 -0.288 0.000 2.467 89 Y HA 0.134 4.683 4.550 -0.002 0.000 0.250 89 Y C 1.884 177.767 175.900 -0.028 0.000 1.155 89 Y CA -0.325 57.693 58.100 -0.136 0.000 1.249 89 Y CB -0.168 38.223 38.460 -0.115 0.000 1.146 89 Y HN 0.008 nan 8.280 nan 0.000 0.524 90 F N 0.624 120.471 119.950 -0.172 0.000 2.046 90 F HA -0.289 4.237 4.527 -0.001 0.000 0.297 90 F C 1.906 177.619 175.800 -0.146 0.000 1.123 90 F CA 0.902 58.705 58.000 -0.330 0.000 1.199 90 F CB 0.019 38.456 39.000 -0.937 0.000 0.972 90 F HN 0.114 nan 8.300 nan 0.000 0.474 91 D N -0.157 120.302 120.400 0.098 0.000 2.097 91 D HA -0.134 4.505 4.640 -0.002 0.000 0.197 91 D C 2.280 178.681 176.300 0.168 0.000 0.984 91 D CA 2.193 56.288 54.000 0.159 0.000 0.826 91 D CB -0.677 40.196 40.800 0.121 0.000 0.973 91 D HN 0.306 nan 8.370 nan 0.000 0.460 92 T N -1.021 113.603 114.554 0.117 0.000 2.777 92 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 92 T C 2.235 177.026 174.700 0.152 0.000 1.040 92 T CA 0.943 63.116 62.100 0.122 0.000 1.141 92 T CB -0.669 68.250 68.868 0.086 0.000 0.868 92 T HN -0.055 nan 8.240 nan 0.000 0.444 93 V N 2.067 122.082 119.914 0.169 0.000 2.379 93 V HA 0.059 4.178 4.120 -0.002 0.000 0.245 93 V C 3.276 179.461 176.094 0.152 0.000 1.044 93 V CA 1.373 63.749 62.300 0.127 0.000 1.036 93 V CB -1.369 30.511 31.823 0.095 0.000 0.664 93 V HN 0.671 nan 8.190 nan 0.000 0.453 94 A N 0.155 123.134 122.820 0.264 0.000 1.908 94 A HA -0.266 4.053 4.320 -0.002 0.000 0.218 94 A C 1.958 179.854 177.584 0.520 0.000 1.181 94 A CA 2.143 54.481 52.037 0.501 0.000 0.627 94 A CB -0.680 18.657 19.000 0.562 0.000 0.818 94 A HN 0.531 nan 8.150 nan 0.000 0.445 95 D N -0.492 120.165 120.400 0.428 0.000 2.149 95 D HA -0.142 4.497 4.640 -0.002 0.000 0.198 95 D C 1.913 178.297 176.300 0.139 0.000 0.990 95 D CA 1.672 55.862 54.000 0.317 0.000 0.839 95 D CB -0.185 40.774 40.800 0.265 0.000 0.948 95 D HN 0.414 nan 8.370 nan 0.000 0.460 96 K N 0.907 121.367 120.400 0.100 0.000 2.025 96 K HA -0.025 4.294 4.320 -0.002 0.000 0.207 96 K C 2.037 178.610 176.600 -0.045 0.000 1.049 96 K CA 0.773 57.076 56.287 0.026 0.000 0.933 96 K CB -0.569 31.947 32.500 0.026 0.000 0.714 96 K HN 0.123 nan 8.250 nan 0.000 0.438 97 I N 0.033 120.551 120.570 -0.087 0.000 2.208 97 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 97 I C 2.355 178.356 176.117 -0.194 0.000 1.097 97 I CA 1.809 62.961 61.300 -0.246 0.000 1.363 97 I CB -0.432 37.185 38.000 -0.637 0.000 1.051 97 I HN 0.354 nan 8.210 nan 0.000 0.413 98 H N 0.185 119.100 119.070 -0.259 0.000 2.326 98 H HA -0.163 4.391 4.556 -0.002 0.000 0.301 98 H C 2.482 177.663 175.328 -0.246 0.000 1.081 98 H CA 1.963 57.778 56.048 -0.389 0.000 1.334 98 H CB -0.109 28.996 29.762 -1.094 0.000 1.385 98 H HN 0.186 nan 8.280 nan 0.000 0.504 99 S N -0.934 114.647 115.700 -0.198 0.000 2.359 99 S HA -0.154 4.315 4.470 -0.002 0.000 0.224 99 S C 2.304 176.784 174.600 -0.201 0.000 1.035 99 S CA 1.528 59.618 58.200 -0.185 0.000 1.018 99 S CB -0.738 62.425 63.200 -0.062 0.000 0.876 99 S HN 0.286 nan 8.310 nan 0.000 0.448 100 V N 1.220 121.042 119.914 -0.153 0.000 2.295 100 V HA -0.120 3.999 4.120 -0.002 0.000 0.246 100 V C 2.780 178.779 176.094 -0.158 0.000 1.049 100 V CA 2.148 64.372 62.300 -0.126 0.000 1.024 100 V CB -1.151 30.619 31.823 -0.088 0.000 0.648 100 V HN 0.672 nan 8.190 nan 0.000 0.447 101 S N -0.234 115.359 115.700 -0.179 0.000 2.370 101 S HA -0.239 4.230 4.470 -0.002 0.000 0.226 101 S C 2.152 176.594 174.600 -0.263 0.000 1.033 101 S CA 1.666 59.770 58.200 -0.159 0.000 1.011 101 S CB -0.293 62.838 63.200 -0.114 0.000 0.852 101 S HN 0.570 nan 8.310 nan 0.000 0.457 102 R N 0.414 120.679 120.500 -0.392 0.000 2.148 102 R HA 0.084 4.423 4.340 -0.002 0.000 0.227 102 R C 1.780 177.691 176.300 -0.649 0.000 1.103 102 R CA 1.010 56.834 56.100 -0.459 0.000 0.983 102 R CB -0.134 29.890 30.300 -0.459 0.000 0.874 102 R HN 0.394 nan 8.270 nan 0.000 0.451 103 K N 0.057 120.165 120.400 -0.486 0.000 2.458 103 K HA 0.021 4.340 4.320 -0.002 0.000 0.194 103 K C -0.553 175.824 176.600 -0.373 0.000 1.024 103 K CA 0.093 56.121 56.287 -0.431 0.000 1.108 103 K CB 0.190 32.583 32.500 -0.178 0.000 0.846 103 K HN 0.264 nan 8.250 nan 0.000 0.518 104 H N -2.119 116.929 119.070 -0.037 0.000 2.903 104 H HA -0.135 4.420 4.556 -0.002 0.000 0.285 104 H C 0.488 175.813 175.328 -0.005 0.000 1.231 104 H CA 0.726 56.764 56.048 -0.017 0.000 1.135 104 H CB -1.889 27.867 29.762 -0.011 0.000 1.328 104 H HN 0.488 nan 8.280 nan 0.000 0.388 105 G N -0.748 108.068 108.800 0.026 0.000 2.971 105 G HA2 0.858 4.817 3.960 -0.002 0.000 0.235 105 G HA3 0.858 4.817 3.960 -0.002 0.000 0.235 105 G C -0.710 174.214 174.900 0.040 0.000 1.351 105 G CA -0.075 45.046 45.100 0.035 0.000 1.039 105 G HN 0.623 nan 8.290 nan 0.000 0.563 106 A N -1.522 121.327 122.820 0.049 0.000 2.574 106 A HA 0.764 5.083 4.320 -0.002 0.000 0.297 106 A C -0.666 176.950 177.584 0.052 0.000 1.062 106 A CA -0.443 51.645 52.037 0.085 0.000 0.686 106 A CB 1.532 20.661 19.000 0.214 0.000 1.285 106 A HN 0.731 nan 8.150 nan 0.000 0.403 107 T N 1.592 116.175 114.554 0.047 0.000 2.829 107 T HA 0.539 4.888 4.350 -0.002 0.000 0.280 107 T C -0.815 173.918 174.700 0.055 0.000 0.999 107 T CA -0.254 61.839 62.100 -0.011 0.000 0.983 107 T CB 1.167 69.978 68.868 -0.093 0.000 0.968 107 T HN 0.754 nan 8.240 nan 0.000 0.446 108 L N 4.691 125.905 121.223 -0.015 0.000 2.272 108 L HA 0.629 4.968 4.340 -0.002 0.000 0.289 108 L C -0.908 175.957 176.870 -0.007 0.000 1.032 108 L CA -0.399 54.449 54.840 0.012 0.000 0.810 108 L CB 0.852 42.867 42.059 -0.073 0.000 1.205 108 L HN 0.426 nan 8.230 nan 0.000 0.422 109 V N 5.678 125.593 119.914 0.002 0.000 2.350 109 V HA 0.408 4.527 4.120 -0.002 0.000 0.276 109 V C -0.358 175.753 176.094 0.029 0.000 1.028 109 V CA -0.494 61.785 62.300 -0.035 0.000 0.860 109 V CB 0.524 32.307 31.823 -0.066 0.000 0.990 109 V HN 0.984 nan 8.190 nan 0.000 0.453 110 H N 3.190 122.246 119.070 -0.023 0.000 2.731 110 H HA 0.849 5.403 4.556 -0.002 0.000 0.368 110 H C 0.020 175.350 175.328 0.003 0.000 1.168 110 H CA -0.503 55.542 56.048 -0.005 0.000 1.181 110 H CB 1.621 31.379 29.762 -0.006 0.000 1.743 110 H HN 0.689 nan 8.280 nan 0.000 0.547 111 C N 0.668 120.067 119.300 0.164 0.000 4.212 111 C HA 0.940 5.399 4.460 -0.002 0.000 0.235 111 C C 1.838 176.974 174.990 0.244 0.000 3.607 111 C CA 0.215 59.306 59.018 0.120 0.000 1.820 111 C CB 0.817 28.599 27.740 0.071 0.000 4.340 111 C HN 0.962 nan 8.230 nan 0.000 0.498 112 A N 0.169 123.076 122.820 0.145 0.000 1.881 112 A HA 0.577 4.896 4.320 -0.002 0.000 0.210 112 A C 2.084 179.722 177.584 0.090 0.000 1.239 112 A CA 1.470 53.577 52.037 0.117 0.000 0.629 112 A CB -1.350 17.701 19.000 0.086 0.000 0.906 112 A HN 1.549 nan 8.150 nan 0.000 0.460 113 A N -1.611 121.259 122.820 0.083 0.000 2.195 113 A HA 0.428 4.747 4.320 -0.002 0.000 0.210 113 A C 1.713 179.340 177.584 0.072 0.000 1.165 113 A CA 1.165 53.243 52.037 0.068 0.000 0.806 113 A CB -0.807 18.230 19.000 0.062 0.000 0.847 113 A HN 1.919 nan 8.150 nan 0.000 0.482 114 G N -1.272 107.580 108.800 0.087 0.000 2.225 114 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.267 114 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.267 114 G C 0.702 175.653 174.900 0.086 0.000 1.024 114 G CA 0.665 45.816 45.100 0.084 0.000 0.784 114 G HN 0.716 nan 8.290 nan 0.000 0.507 115 V N -1.108 118.865 119.914 0.098 0.000 3.013 115 V HA 0.246 4.365 4.120 -0.002 0.000 0.238 115 V C 2.093 178.278 176.094 0.151 0.000 1.161 115 V CA 2.242 64.610 62.300 0.113 0.000 1.170 115 V CB 0.861 32.741 31.823 0.096 0.000 0.917 115 V HN 0.526 nan 8.190 nan 0.000 0.478 116 S N -0.810 114.990 115.700 0.167 0.000 3.334 116 S HA 0.129 4.598 4.470 -0.002 0.000 0.224 116 S C 1.970 176.750 174.600 0.300 0.000 0.959 116 S CA 0.135 58.484 58.200 0.249 0.000 0.815 116 S CB 0.031 63.364 63.200 0.221 0.000 0.861 116 S HN 0.322 nan 8.310 nan 0.000 0.596 117 R N 1.439 122.113 120.500 0.290 0.000 2.070 117 R HA -0.060 4.279 4.340 -0.002 0.000 0.233 117 R C 2.752 179.057 176.300 0.009 0.000 1.137 117 R CA 2.059 58.255 56.100 0.159 0.000 0.945 117 R CB -0.596 29.777 30.300 0.120 0.000 0.845 117 R HN 0.630 nan 8.270 nan 0.000 0.430 118 S N 0.695 116.410 115.700 0.026 0.000 2.368 118 S HA -0.105 4.364 4.470 -0.002 0.000 0.225 118 S C 2.282 176.877 174.600 -0.008 0.000 1.030 118 S CA 0.990 59.186 58.200 -0.007 0.000 0.999 118 S CB -0.339 62.871 63.200 0.017 0.000 0.844 118 S HN 0.380 nan 8.310 nan 0.000 0.459 119 A N 1.801 124.638 122.820 0.028 0.000 1.908 119 A HA -0.058 4.261 4.320 -0.002 0.000 0.218 119 A C 2.429 179.993 177.584 -0.034 0.000 1.181 119 A CA 2.184 54.234 52.037 0.021 0.000 0.627 119 A CB -1.717 17.334 19.000 0.084 0.000 0.818 119 A HN 0.589 nan 8.150 nan 0.000 0.445 120 T N 0.441 114.967 114.554 -0.047 0.000 2.708 120 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 120 T C 1.806 176.392 174.700 -0.190 0.000 1.037 120 T CA 1.495 63.508 62.100 -0.145 0.000 1.146 120 T CB -0.376 68.395 68.868 -0.162 0.000 0.865 120 T HN 0.382 nan 8.240 nan 0.000 0.435 121 L N 0.399 121.555 121.223 -0.111 0.000 2.093 121 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 121 L C 2.888 179.714 176.870 -0.073 0.000 1.085 121 L CA 0.852 55.647 54.840 -0.076 0.000 0.755 121 L CB -0.702 41.335 42.059 -0.037 0.000 0.904 121 L HN 0.381 nan 8.230 nan 0.000 0.435 122 C N -0.028 119.230 119.300 -0.070 0.000 2.429 122 C HA -0.139 4.320 4.460 -0.002 0.000 0.277 122 C C 2.729 177.677 174.990 -0.069 0.000 1.262 122 C CA 0.419 59.406 59.018 -0.052 0.000 1.733 122 C CB -0.645 27.046 27.740 -0.082 0.000 2.010 122 C HN 0.426 nan 8.230 nan 0.000 0.483 123 I N 1.488 121.982 120.570 -0.126 0.000 2.226 123 I HA -0.225 3.944 4.170 -0.002 0.000 0.245 123 I C 2.744 178.764 176.117 -0.161 0.000 1.100 123 I CA 1.630 62.843 61.300 -0.145 0.000 1.374 123 I CB -0.503 37.404 38.000 -0.155 0.000 1.057 123 I HN 0.290 nan 8.210 nan 0.000 0.413 124 A N 0.160 122.815 122.820 -0.275 0.000 1.902 124 A HA -0.285 4.034 4.320 -0.002 0.000 0.217 124 A C 2.298 179.884 177.584 0.004 0.000 1.181 124 A CA 1.610 53.468 52.037 -0.299 0.000 0.623 124 A CB -1.051 17.381 19.000 -0.946 0.000 0.818 124 A HN 0.539 nan 8.150 nan 0.000 0.443 125 Y N 0.669 120.935 120.300 -0.057 0.000 2.128 125 Y HA -0.202 4.347 4.550 -0.002 0.000 0.284 125 Y C 1.930 177.887 175.900 0.096 0.000 1.154 125 Y CA 1.926 60.078 58.100 0.087 0.000 1.149 125 Y CB -0.400 38.090 38.460 0.051 0.000 0.976 125 Y HN 0.211 nan 8.280 nan 0.000 0.505 126 L N -0.453 120.648 121.223 -0.204 0.000 2.042 126 L HA -0.303 4.036 4.340 -0.002 0.000 0.210 126 L C 2.612 179.395 176.870 -0.146 0.000 1.076 126 L CA 1.829 56.458 54.840 -0.352 0.000 0.749 126 L CB -0.559 41.184 42.059 -0.526 0.000 0.893 126 L HN 0.372 nan 8.230 nan 0.000 0.432 127 M N -0.593 118.971 119.600 -0.060 0.000 2.086 127 M HA -0.243 4.236 4.480 -0.002 0.000 0.261 127 M C 2.413 178.672 176.300 -0.068 0.000 1.067 127 M CA 1.768 57.107 55.300 0.065 0.000 1.116 127 M CB -0.361 32.297 32.600 0.095 0.000 1.348 127 M HN 0.143 nan 8.290 nan 0.000 0.407 128 K N -0.110 120.155 120.400 -0.226 0.000 2.062 128 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 128 K C 1.199 177.397 176.600 -0.669 0.000 1.051 128 K CA 1.391 57.385 56.287 -0.489 0.000 0.941 128 K CB 0.175 32.388 32.500 -0.478 0.000 0.719 128 K HN 0.168 nan 8.250 nan 0.000 0.440 129 F N -1.340 118.386 119.950 -0.372 0.000 2.706 129 F HA 0.166 4.691 4.527 -0.003 0.000 0.308 129 F C 1.410 176.915 175.800 -0.492 0.000 1.095 129 F CA 0.028 57.752 58.000 -0.459 0.000 1.244 129 F CB 0.633 39.272 39.000 -0.602 0.000 1.063 129 F HN 0.087 nan 8.300 nan 0.000 0.582 130 H N -1.076 117.918 119.070 -0.126 0.000 2.784 130 H HA 0.162 4.717 4.556 -0.003 0.000 0.273 130 H C 0.260 175.634 175.328 0.077 0.000 1.112 130 H CA 0.017 56.069 56.048 0.007 0.000 1.162 130 H CB 0.237 29.992 29.762 -0.011 0.000 1.586 130 H HN 0.012 nan 8.280 nan 0.000 0.548 131 N N 1.175 119.951 118.700 0.126 0.000 2.727 131 N HA -0.184 4.555 4.740 -0.002 0.000 0.249 131 N C -1.222 174.366 175.510 0.129 0.000 1.048 131 N CA 0.399 53.558 53.050 0.182 0.000 0.714 131 N CB -1.243 37.311 38.487 0.112 0.000 0.959 131 N HN 0.130 nan 8.380 nan 0.000 0.544 132 V N 0.585 120.585 119.914 0.144 0.000 2.628 132 V HA 0.576 4.695 4.120 -0.002 0.000 0.306 132 V C 1.041 177.082 176.094 -0.090 0.000 1.045 132 V CA -0.601 61.730 62.300 0.052 0.000 0.905 132 V CB 1.315 33.281 31.823 0.237 0.000 0.997 132 V HN 0.552 nan 8.190 nan 0.000 0.436 133 C N 5.216 124.360 119.300 -0.260 0.000 2.705 133 C HA 0.305 4.764 4.460 -0.002 0.000 0.365 133 C C 1.771 176.770 174.990 0.015 0.000 1.353 133 C CA -0.202 58.648 59.018 -0.280 0.000 2.339 133 C CB 0.016 27.587 27.740 -0.282 0.000 2.576 133 C HN 0.953 nan 8.230 nan 0.000 0.716 134 L N 0.960 122.234 121.223 0.084 0.000 2.046 134 L HA -0.032 4.307 4.340 -0.002 0.000 0.208 134 L C 2.142 179.148 176.870 0.228 0.000 1.077 134 L CA 1.858 56.796 54.840 0.163 0.000 0.747 134 L CB -1.295 40.882 42.059 0.196 0.000 0.896 134 L HN 0.881 nan 8.230 nan 0.000 0.432 135 L N -0.254 121.081 121.223 0.186 0.000 2.017 135 L HA -0.198 4.142 4.340 -0.002 0.000 0.208 135 L C 2.385 179.407 176.870 0.254 0.000 1.073 135 L CA 1.846 56.824 54.840 0.230 0.000 0.745 135 L CB -0.771 41.367 42.059 0.131 0.000 0.894 135 L HN 0.420 nan 8.230 nan 0.000 0.432 136 E N -0.477 119.826 120.200 0.172 0.000 2.077 136 E HA -0.196 4.153 4.350 -0.002 0.000 0.193 136 E C 2.165 178.932 176.600 0.278 0.000 0.989 136 E CA 1.094 57.606 56.400 0.186 0.000 0.800 136 E CB -0.320 29.463 29.700 0.138 0.000 0.746 136 E HN 0.658 nan 8.360 nan 0.000 0.452 137 A N 0.924 123.891 122.820 0.245 0.000 1.902 137 A HA -0.217 4.102 4.320 -0.002 0.000 0.217 137 A C 2.053 179.770 177.584 0.222 0.000 1.181 137 A CA 1.383 53.534 52.037 0.191 0.000 0.623 137 A CB -0.796 18.248 19.000 0.074 0.000 0.818 137 A HN 0.386 nan 8.150 nan 0.000 0.443 138 Y N 1.733 122.127 120.300 0.157 0.000 2.097 138 Y HA -0.274 4.275 4.550 -0.002 0.000 0.282 138 Y C 2.195 178.229 175.900 0.223 0.000 1.152 138 Y CA 2.290 60.516 58.100 0.210 0.000 1.136 138 Y CB -0.415 38.268 38.460 0.372 0.000 0.975 138 Y HN 0.339 nan 8.280 nan 0.000 0.498 139 N N -0.236 118.545 118.700 0.134 0.000 2.149 139 N HA -0.241 4.498 4.740 -0.002 0.000 0.188 139 N C 1.698 177.254 175.510 0.078 0.000 1.019 139 N CA 1.413 54.475 53.050 0.019 0.000 0.857 139 N CB -1.081 37.469 38.487 0.105 0.000 0.997 139 N HN 0.594 nan 8.380 nan 0.000 0.426 140 W N 2.264 123.539 121.300 -0.042 0.000 2.332 140 W HA -0.134 4.527 4.660 0.001 0.000 0.321 140 W C 1.897 178.375 176.519 -0.067 0.000 1.219 140 W CA 1.008 58.325 57.345 -0.046 0.000 1.277 140 W CB -0.746 28.696 29.460 -0.031 0.000 1.161 140 W HN -0.156 nan 8.180 nan 0.000 0.476 141 V N 1.293 121.350 119.914 0.238 0.000 2.358 141 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 141 V C 2.349 178.458 176.094 0.026 0.000 1.047 141 V CA 2.487 64.843 62.300 0.093 0.000 1.035 141 V CB -1.133 30.696 31.823 0.011 0.000 0.658 141 V HN 0.024 nan 8.190 nan 0.000 0.452 142 K N 1.069 121.413 120.400 -0.093 0.000 2.147 142 K HA -0.099 4.220 4.320 -0.002 0.000 0.205 142 K C 2.054 178.621 176.600 -0.055 0.000 1.049 142 K CA 1.541 57.736 56.287 -0.153 0.000 0.936 142 K CB -0.579 31.654 32.500 -0.445 0.000 0.722 142 K HN 0.406 nan 8.250 nan 0.000 0.446 143 A N 0.379 123.187 122.820 -0.020 0.000 1.972 143 A HA -0.139 4.180 4.320 -0.002 0.000 0.219 143 A C 2.029 179.620 177.584 0.012 0.000 1.169 143 A CA 1.723 53.757 52.037 -0.006 0.000 0.635 143 A CB -0.337 18.653 19.000 -0.018 0.000 0.810 143 A HN 0.306 nan 8.150 nan 0.000 0.446 144 R N -1.879 118.646 120.500 0.042 0.000 2.156 144 R HA 0.205 4.544 4.340 -0.002 0.000 0.207 144 R C 1.129 177.453 176.300 0.040 0.000 1.040 144 R CA 0.843 56.971 56.100 0.047 0.000 1.013 144 R CB 0.187 30.534 30.300 0.077 0.000 0.931 144 R HN 0.354 nan 8.270 nan 0.000 0.465 145 R N 0.503 121.024 120.500 0.036 0.000 2.607 145 R HA 0.238 4.577 4.340 -0.002 0.000 0.278 145 R C -2.351 173.965 176.300 0.028 0.000 1.637 145 R CA -1.652 54.470 56.100 0.037 0.000 1.325 145 R CB 1.112 31.440 30.300 0.047 0.000 1.211 145 R HN -0.091 nan 8.270 nan 0.000 0.565 146 P HA -0.115 nan 4.420 nan 0.000 0.226 146 P C 1.132 178.453 177.300 0.035 0.000 1.153 146 P CA 0.672 63.782 63.100 0.017 0.000 0.777 146 P CB 0.243 31.954 31.700 0.017 0.000 0.794 147 V N -2.660 117.279 119.914 0.042 0.000 3.380 147 V HA -0.004 4.115 4.120 -0.002 0.000 0.268 147 V C 1.131 177.274 176.094 0.081 0.000 1.168 147 V CA -0.163 62.168 62.300 0.051 0.000 1.156 147 V CB -1.917 29.932 31.823 0.043 0.000 0.785 147 V HN 0.032 nan 8.190 nan 0.000 0.487 148 I N 0.055 120.685 120.570 0.101 0.000 2.813 148 I HA 0.495 4.664 4.170 -0.002 0.000 0.287 148 I C 0.446 176.720 176.117 0.261 0.000 1.196 148 I CA 0.058 61.457 61.300 0.164 0.000 1.421 148 I CB 0.161 38.257 38.000 0.160 0.000 1.365 148 I HN 0.185 nan 8.210 nan 0.000 0.591 149 R N 4.935 125.614 120.500 0.298 0.000 3.021 149 R HA 0.422 4.761 4.340 -0.002 0.000 0.206 149 R C -2.879 173.668 176.300 0.412 0.000 1.593 149 R CA -1.153 55.171 56.100 0.373 0.000 1.243 149 R CB 0.398 30.779 30.300 0.136 0.000 1.573 149 R HN 0.486 nan 8.270 nan 0.000 0.640 150 P HA -0.001 nan 4.420 nan 0.000 0.265 150 P C -0.636 176.899 177.300 0.391 0.000 1.187 150 P CA -0.019 63.276 63.100 0.325 0.000 0.766 150 P CB 0.495 32.167 31.700 -0.046 0.000 0.820 151 N N 1.044 119.816 118.700 0.119 0.000 2.354 151 N HA -0.004 4.735 4.740 -0.002 0.000 0.246 151 N C 1.056 176.671 175.510 0.176 0.000 1.285 151 N CA -0.307 52.755 53.050 0.019 0.000 0.925 151 N CB -0.199 38.081 38.487 -0.345 0.000 1.174 151 N HN 0.176 nan 8.380 nan 0.000 0.478 152 V N -2.695 117.308 119.914 0.148 0.000 2.515 152 V HA 0.051 4.170 4.120 -0.002 0.000 0.250 152 V C 1.942 178.135 176.094 0.165 0.000 1.058 152 V CA 1.774 64.188 62.300 0.191 0.000 1.064 152 V CB -1.558 30.322 31.823 0.095 0.000 0.675 152 V HN 0.763 nan 8.190 nan 0.000 0.461 153 G N -0.493 108.330 108.800 0.038 0.000 2.402 153 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.216 153 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.216 153 G C 1.491 176.561 174.900 0.284 0.000 1.162 153 G CA 0.931 46.080 45.100 0.082 0.000 0.777 153 G HN 0.547 nan 8.290 nan 0.000 0.539 154 F N -0.689 119.307 119.950 0.075 0.000 2.126 154 F HA -0.106 4.419 4.527 -0.002 0.000 0.299 154 F C 2.613 178.430 175.800 0.027 0.000 1.096 154 F CA 0.486 58.514 58.000 0.046 0.000 1.255 154 F CB -0.253 38.742 39.000 -0.009 0.000 0.997 154 F HN 0.167 nan 8.300 nan 0.000 0.479 155 W N 0.998 122.430 121.300 0.219 0.000 2.335 155 W HA -0.197 4.461 4.660 -0.002 0.000 0.311 155 W C 2.618 179.189 176.519 0.085 0.000 1.213 155 W CA 1.221 58.611 57.345 0.075 0.000 1.274 155 W CB -0.532 28.879 29.460 -0.082 0.000 1.148 155 W HN -0.153 nan 8.180 nan 0.000 0.498 156 R N -0.018 120.675 120.500 0.321 0.000 2.103 156 R HA -0.238 4.101 4.340 -0.002 0.000 0.242 156 R C 2.049 178.482 176.300 0.222 0.000 1.142 156 R CA 1.953 58.187 56.100 0.223 0.000 0.960 156 R CB -0.729 29.672 30.300 0.169 0.000 0.858 156 R HN 0.417 nan 8.270 nan 0.000 0.439 157 Q N 0.308 120.253 119.800 0.241 0.000 2.083 157 Q HA -0.064 4.275 4.340 -0.002 0.000 0.198 157 Q C 2.303 178.539 176.000 0.393 0.000 0.969 157 Q CA 0.975 56.924 55.803 0.243 0.000 0.838 157 Q CB -0.041 28.784 28.738 0.144 0.000 0.900 157 Q HN 0.339 nan 8.270 nan 0.000 0.436 158 L N 0.373 121.798 121.223 0.337 0.000 2.079 158 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 158 L C 2.269 179.281 176.870 0.236 0.000 1.081 158 L CA 1.035 55.995 54.840 0.199 0.000 0.752 158 L CB -0.320 41.685 42.059 -0.090 0.000 0.896 158 L HN 0.258 nan 8.230 nan 0.000 0.433 159 I N -0.583 120.136 120.570 0.249 0.000 2.252 159 I HA -0.312 3.857 4.170 -0.002 0.000 0.245 159 I C 2.407 178.636 176.117 0.186 0.000 1.102 159 I CA 1.368 62.797 61.300 0.215 0.000 1.385 159 I CB -0.391 37.727 38.000 0.197 0.000 1.064 159 I HN 0.356 nan 8.210 nan 0.000 0.414 160 D N 0.250 120.770 120.400 0.200 0.000 2.104 160 D HA -0.274 4.365 4.640 -0.002 0.000 0.194 160 D C 2.137 178.564 176.300 0.212 0.000 0.994 160 D CA 1.536 55.642 54.000 0.176 0.000 0.830 160 D CB -0.033 40.863 40.800 0.161 0.000 0.959 160 D HN 0.307 nan 8.370 nan 0.000 0.452 161 Y N 1.899 122.281 120.300 0.137 0.000 2.181 161 Y HA -0.132 4.417 4.550 -0.001 0.000 0.288 161 Y C 2.317 178.225 175.900 0.015 0.000 1.146 161 Y CA 1.879 60.042 58.100 0.105 0.000 1.164 161 Y CB -0.447 38.133 38.460 0.201 0.000 0.982 161 Y HN 0.032 nan 8.280 nan 0.000 0.515 162 E N -0.069 120.178 120.200 0.079 0.000 2.058 162 E HA -0.275 4.074 4.350 -0.002 0.000 0.194 162 E C 2.293 178.922 176.600 0.048 0.000 0.997 162 E CA 1.539 57.980 56.400 0.067 0.000 0.801 162 E CB -0.101 29.715 29.700 0.193 0.000 0.746 162 E HN 0.476 nan 8.360 nan 0.000 0.450 163 R N -0.002 120.534 120.500 0.060 0.000 2.096 163 R HA -0.146 4.193 4.340 -0.002 0.000 0.235 163 R C 2.615 178.894 176.300 -0.035 0.000 1.127 163 R CA 1.722 57.847 56.100 0.042 0.000 0.968 163 R CB -0.183 30.150 30.300 0.055 0.000 0.861 163 R HN 0.312 nan 8.270 nan 0.000 0.440 164 Q N 0.370 120.121 119.800 -0.080 0.000 2.084 164 Q HA -0.132 4.207 4.340 -0.002 0.000 0.202 164 Q C 2.178 178.004 176.000 -0.291 0.000 0.978 164 Q CA 1.271 56.991 55.803 -0.139 0.000 0.844 164 Q CB -0.067 28.610 28.738 -0.101 0.000 0.898 164 Q HN 0.361 nan 8.270 nan 0.000 0.426 165 L N -1.301 119.615 121.223 -0.512 0.000 2.072 165 L HA -0.072 4.267 4.340 -0.002 0.000 0.205 165 L C 1.473 177.873 176.870 -0.784 0.000 1.079 165 L CA 1.097 55.429 54.840 -0.846 0.000 0.752 165 L CB -0.016 41.208 42.059 -1.391 0.000 0.906 165 L HN 0.202 nan 8.230 nan 0.000 0.436 166 F N -1.671 118.198 119.950 -0.134 0.000 2.728 166 F HA 0.328 4.854 4.527 -0.001 0.000 0.314 166 F C 1.632 177.396 175.800 -0.061 0.000 1.094 166 F CA 0.330 58.275 58.000 -0.091 0.000 1.217 166 F CB 0.578 39.532 39.000 -0.077 0.000 1.056 166 F HN 0.071 nan 8.300 nan 0.000 0.577 167 G N 1.818 110.661 108.800 0.071 0.000 2.155 167 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.257 167 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.257 167 G C 0.065 175.001 174.900 0.061 0.000 0.983 167 G CA 0.691 45.817 45.100 0.045 0.000 0.676 167 G HN 0.516 nan 8.290 nan 0.000 0.528 168 K N -1.623 118.834 120.400 0.094 0.000 2.607 168 K HA 0.690 5.009 4.320 -0.002 0.000 0.287 168 K C -0.571 176.082 176.600 0.088 0.000 0.996 168 K CA -0.308 56.021 56.287 0.070 0.000 0.876 168 K CB 1.110 33.637 32.500 0.046 0.000 1.496 168 K HN 0.829 nan 8.250 nan 0.000 0.415 169 S N -0.933 114.803 115.700 0.061 0.000 2.532 169 S HA 0.416 4.885 4.470 -0.002 0.000 0.301 169 S C 0.321 174.944 174.600 0.038 0.000 1.083 169 S CA -0.093 58.147 58.200 0.067 0.000 1.025 169 S CB 1.436 64.679 63.200 0.071 0.000 1.056 169 S HN 0.797 nan 8.310 nan 0.000 0.494 170 T N -1.483 113.097 114.554 0.043 0.000 3.040 170 T HA 0.388 4.737 4.350 -0.002 0.000 0.266 170 T C -0.003 174.710 174.700 0.021 0.000 1.005 170 T CA -0.143 61.970 62.100 0.022 0.000 0.906 170 T CB -0.169 68.705 68.868 0.010 0.000 1.082 170 T HN 0.532 nan 8.240 nan 0.000 0.531 171 V N 0.694 120.626 119.914 0.030 0.000 2.760 171 V HA 0.606 4.725 4.120 -0.002 0.000 0.309 171 V C -0.810 175.264 176.094 -0.034 0.000 1.077 171 V CA -1.077 61.202 62.300 -0.035 0.000 0.910 171 V CB 2.409 34.209 31.823 -0.038 0.000 1.008 171 V HN 0.188 nan 8.190 nan 0.000 0.424 172 K N 3.052 123.398 120.400 -0.090 0.000 2.318 172 K HA 0.686 5.005 4.320 -0.002 0.000 0.249 172 K C -0.891 175.636 176.600 -0.120 0.000 0.942 172 K CA -0.889 55.358 56.287 -0.068 0.000 0.808 172 K CB 1.716 34.184 32.500 -0.053 0.000 1.189 172 K HN 0.509 nan 8.250 nan 0.000 0.428 173 M N 3.424 122.977 119.600 -0.079 0.000 2.185 173 M HA 0.210 4.689 4.480 -0.002 0.000 0.357 173 M C -0.309 175.947 176.300 -0.074 0.000 1.260 173 M CA -0.580 54.664 55.300 -0.093 0.000 1.124 173 M CB 0.460 33.038 32.600 -0.038 0.000 1.600 173 M HN 0.417 nan 8.290 nan 0.000 0.467 174 V N 1.777 121.638 119.914 -0.088 0.000 2.876 174 V HA 0.629 4.748 4.120 -0.002 0.000 0.312 174 V C -0.772 175.291 176.094 -0.052 0.000 1.085 174 V CA -1.021 61.240 62.300 -0.065 0.000 0.945 174 V CB 1.938 33.718 31.823 -0.071 0.000 1.017 174 V HN 0.838 nan 8.190 nan 0.000 0.428 175 Q N 2.940 122.714 119.800 -0.042 0.000 2.279 175 Q HA 0.638 4.977 4.340 -0.002 0.000 0.256 175 Q C 0.035 176.000 176.000 -0.058 0.000 0.937 175 Q CA 0.489 56.268 55.803 -0.040 0.000 0.933 175 Q CB 1.160 29.877 28.738 -0.035 0.000 1.189 175 Q HN 1.264 nan 8.270 nan 0.000 0.417 176 T N 0.694 115.207 114.554 -0.067 0.000 2.927 176 T HA 0.576 4.925 4.350 -0.002 0.000 0.286 176 T C -1.925 172.648 174.700 -0.211 0.000 1.040 176 T CA -2.066 59.958 62.100 -0.128 0.000 1.010 176 T CB 1.190 70.007 68.868 -0.085 0.000 1.177 176 T HN 0.436 nan 8.240 nan 0.000 0.546 177 P HA 0.003 nan 4.420 nan 0.000 0.223 177 P C 0.063 177.106 177.300 -0.429 0.000 1.144 177 P CA 0.920 63.712 63.100 -0.514 0.000 0.783 177 P CB -0.191 31.026 31.700 -0.805 0.000 0.771 178 Y N -1.461 118.844 120.300 0.007 0.000 2.507 178 Y HA 0.540 5.089 4.550 -0.002 0.000 0.254 178 Y C 1.492 177.399 175.900 0.013 0.000 1.171 178 Y CA -0.201 57.904 58.100 0.010 0.000 1.238 178 Y CB -0.058 38.409 38.460 0.011 0.000 1.148 178 Y HN -0.100 nan 8.280 nan 0.000 0.525 179 G N 0.024 108.874 108.800 0.083 0.000 2.381 179 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.672 179 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.672 179 G C -1.201 173.718 174.900 0.032 0.000 1.324 179 G CA -1.243 43.892 45.100 0.059 0.000 0.975 179 G HN 0.028 nan 8.290 nan 0.000 0.593 180 I N 0.797 121.380 120.570 0.022 0.000 2.416 180 I HA 0.486 4.655 4.170 -0.002 0.000 0.288 180 I C 0.898 177.014 176.117 -0.003 0.000 1.051 180 I CA -0.359 60.942 61.300 0.001 0.000 1.375 180 I CB 1.042 39.044 38.000 0.003 0.000 1.407 180 I HN 0.792 nan 8.210 nan 0.000 0.516 181 V N 4.643 124.528 119.914 -0.047 0.000 3.114 181 V HA 0.652 4.771 4.120 -0.002 0.000 0.308 181 V C -2.769 173.147 176.094 -0.298 0.000 1.168 181 V CA -2.398 59.831 62.300 -0.118 0.000 1.015 181 V CB 1.743 33.573 31.823 0.012 0.000 1.050 181 V HN 0.457 nan 8.190 nan 0.000 0.433 182 P HA 0.102 nan 4.420 nan 0.000 0.266 182 P C -0.015 176.933 177.300 -0.587 0.000 1.195 182 P CA 0.552 63.163 63.100 -0.815 0.000 0.768 182 P CB 0.629 31.242 31.700 -1.812 0.000 0.838 183 D N 2.024 122.185 120.400 -0.399 0.000 2.190 183 D HA -0.198 4.441 4.640 -0.002 0.000 0.200 183 D C 1.522 177.691 176.300 -0.219 0.000 0.992 183 D CA 1.700 55.556 54.000 -0.239 0.000 0.854 183 D CB -1.531 39.174 40.800 -0.159 0.000 0.936 183 D HN 0.248 nan 8.370 nan 0.000 0.462 184 V N -1.858 117.845 119.914 -0.352 0.000 2.392 184 V HA -0.285 3.834 4.120 -0.002 0.000 0.249 184 V C 2.196 178.305 176.094 0.025 0.000 1.059 184 V CA 1.248 63.434 62.300 -0.191 0.000 1.051 184 V CB -1.228 30.411 31.823 -0.308 0.000 0.658 184 V HN 0.037 nan 8.190 nan 0.000 0.455 185 Y N 0.861 121.018 120.300 -0.239 0.000 2.263 185 Y HA 0.029 4.578 4.550 -0.002 0.000 0.292 185 Y C 2.856 178.724 175.900 -0.053 0.000 1.130 185 Y CA 1.093 59.124 58.100 -0.115 0.000 1.179 185 Y CB -0.781 37.594 38.460 -0.142 0.000 0.998 185 Y HN 0.363 nan 8.280 nan 0.000 0.532 186 E N 1.038 121.290 120.200 0.087 0.000 2.051 186 E HA -0.184 4.165 4.350 -0.002 0.000 0.192 186 E C 1.893 178.520 176.600 0.045 0.000 0.991 186 E CA 1.116 57.550 56.400 0.055 0.000 0.799 186 E CB 0.076 29.777 29.700 0.002 0.000 0.748 186 E HN 0.430 nan 8.360 nan 0.000 0.449 187 K N 0.419 120.833 120.400 0.024 0.000 2.032 187 K HA -0.167 4.152 4.320 -0.002 0.000 0.209 187 K C 2.229 178.852 176.600 0.038 0.000 1.048 187 K CA 1.656 57.953 56.287 0.017 0.000 0.927 187 K CB -0.144 32.359 32.500 0.004 0.000 0.712 187 K HN 0.166 nan 8.250 nan 0.000 0.441 188 E N 0.547 120.793 120.200 0.076 0.000 2.118 188 E HA -0.178 4.171 4.350 -0.002 0.000 0.195 188 E C 2.054 178.700 176.600 0.077 0.000 0.992 188 E CA 1.553 58.006 56.400 0.088 0.000 0.804 188 E CB -0.071 29.701 29.700 0.120 0.000 0.741 188 E HN 0.343 nan 8.360 nan 0.000 0.458 189 S N 0.532 116.277 115.700 0.075 0.000 2.474 189 S HA -0.085 4.384 4.470 -0.002 0.000 0.235 189 S C 1.633 176.285 174.600 0.085 0.000 0.997 189 S CA 0.580 58.826 58.200 0.076 0.000 0.949 189 S CB -0.029 63.229 63.200 0.097 0.000 0.766 189 S HN 0.135 nan 8.310 nan 0.000 0.517 190 R N 0.410 120.955 120.500 0.075 0.000 2.427 190 R HA 0.298 4.637 4.340 -0.002 0.000 0.262 190 R C 0.181 176.544 176.300 0.105 0.000 0.943 190 R CA 0.367 56.512 56.100 0.075 0.000 1.081 190 R CB -0.307 30.013 30.300 0.033 0.000 1.166 190 R HN 0.769 nan 8.270 nan 0.000 0.534 191 H N 0.000 119.089 119.070 0.031 0.000 2.539 191 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 191 H CA 0.000 56.065 56.048 0.027 0.000 1.023 191 H CB 0.000 29.774 29.762 0.020 0.000 1.292 191 H HN 0.000 nan 8.280 nan 0.000 0.496