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 3iq1_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXATNLIGLD TTQSQKLANA LNNLLANYQV FYXNTRGYHW NIQGKEFFEL DATA SEQUENCE HAKFEEIYTD LQLKIDELAE RILTLSARPX HSFSGYLKAA QIKEHTDSID DATA SEQUENCE GRSSXQGLVD GFSILLHQQR DILELAGETG DEGTSALXSD YIREQEKLVW DATA SEQUENCE XLNAWLK 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.584 177.584 -0.001 0.000 1.274 0 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 0 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 3 T N 0.003 114.556 114.554 -0.002 0.000 2.950 3 T HA 0.639 4.989 4.350 -0.000 0.000 0.288 3 T C -0.195 174.504 174.700 -0.002 0.000 1.035 3 T CA -0.158 61.940 62.100 -0.002 0.000 1.028 3 T CB 1.517 70.383 68.868 -0.003 0.000 1.109 3 T HN 0.499 nan 8.240 nan 0.000 0.514 4 N N 0.645 119.343 118.700 -0.003 0.000 2.604 4 N HA 0.357 5.097 4.740 -0.000 0.000 0.297 4 N C 1.126 176.633 175.510 -0.004 0.000 1.266 4 N CA -1.299 51.749 53.050 -0.003 0.000 0.961 4 N CB -0.109 38.376 38.487 -0.003 0.000 1.166 4 N HN 0.533 nan 8.380 nan 0.000 0.601 5 L N -0.734 120.486 121.223 -0.004 0.000 2.051 5 L HA -0.145 4.195 4.340 -0.000 0.000 0.214 5 L C 1.872 178.739 176.870 -0.006 0.000 1.076 5 L CA 1.623 56.460 54.840 -0.005 0.000 0.758 5 L CB -0.635 41.421 42.059 -0.006 0.000 0.890 5 L HN 0.675 nan 8.230 nan 0.000 0.433 6 I N -3.778 116.788 120.570 -0.006 0.000 3.684 6 I HA 0.293 4.463 4.170 -0.000 0.000 0.304 6 I C 1.286 177.399 176.117 -0.007 0.000 1.278 6 I CA 0.664 61.959 61.300 -0.007 0.000 1.272 6 I CB -0.117 37.877 38.000 -0.009 0.000 1.029 6 I HN 0.259 nan 8.210 nan 0.000 0.458 7 G N 1.559 110.356 108.800 -0.006 0.000 2.159 7 G HA2 -0.178 3.781 3.960 -0.000 0.000 0.227 7 G HA3 -0.178 3.781 3.960 -0.000 0.000 0.227 7 G C -0.018 174.879 174.900 -0.006 0.000 0.986 7 G CA 0.031 45.128 45.100 -0.005 0.000 0.651 7 G HN 0.362 nan 8.290 nan 0.000 0.523 8 L N 0.267 121.486 121.223 -0.006 0.000 2.387 8 L HA 0.542 4.882 4.340 -0.000 0.000 0.266 8 L C 0.645 177.513 176.870 -0.004 0.000 1.059 8 L CA -0.958 53.879 54.840 -0.006 0.000 0.801 8 L CB 0.788 42.842 42.059 -0.007 0.000 1.223 8 L HN 0.164 nan 8.230 nan 0.000 0.456 9 D N -0.135 120.263 120.400 -0.004 0.000 2.458 9 D HA -0.023 4.617 4.640 -0.000 0.000 0.243 9 D C 0.900 177.199 176.300 -0.002 0.000 1.146 9 D CA 0.270 54.268 54.000 -0.002 0.000 0.877 9 D CB 1.176 41.974 40.800 -0.002 0.000 1.176 9 D HN 0.480 nan 8.370 nan 0.000 0.461 10 T N 2.146 116.700 114.554 -0.001 0.000 2.777 10 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 10 T C 1.786 176.487 174.700 0.002 0.000 1.040 10 T CA 1.550 63.650 62.100 0.000 0.000 1.141 10 T CB -0.239 68.629 68.868 0.001 0.000 0.868 10 T HN 0.494 nan 8.240 nan 0.000 0.444 11 T N 2.202 116.757 114.554 0.002 0.000 2.708 11 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 11 T C 2.171 176.873 174.700 0.003 0.000 1.037 11 T CA 0.934 63.035 62.100 0.003 0.000 1.146 11 T CB -0.242 68.628 68.868 0.003 0.000 0.865 11 T HN 0.241 nan 8.240 nan 0.000 0.435 12 Q N 0.985 120.786 119.800 0.002 0.000 2.119 12 Q HA 0.040 4.380 4.340 -0.000 0.000 0.201 12 Q C 2.689 178.690 176.000 0.001 0.000 0.972 12 Q CA 1.011 56.815 55.803 0.001 0.000 0.847 12 Q CB -0.711 28.027 28.738 -0.001 0.000 0.903 12 Q HN 0.432 nan 8.270 nan 0.000 0.433 13 S N 1.004 116.705 115.700 0.000 0.000 2.382 13 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 13 S C 1.835 176.438 174.600 0.005 0.000 1.027 13 S CA 0.863 59.063 58.200 0.000 0.000 0.991 13 S CB 0.004 63.204 63.200 -0.001 0.000 0.823 13 S HN 0.338 nan 8.310 nan 0.000 0.469 14 Q N 1.132 120.936 119.800 0.006 0.000 2.119 14 Q HA -0.026 4.314 4.340 -0.000 0.000 0.201 14 Q C 2.130 178.138 176.000 0.013 0.000 0.972 14 Q CA 1.105 56.914 55.803 0.010 0.000 0.847 14 Q CB -0.349 28.395 28.738 0.010 0.000 0.903 14 Q HN 0.517 nan 8.270 nan 0.000 0.433 15 K N 0.541 120.947 120.400 0.011 0.000 2.057 15 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 15 K C 2.203 178.812 176.600 0.014 0.000 1.050 15 K CA 0.622 56.917 56.287 0.013 0.000 0.935 15 K CB -0.033 32.472 32.500 0.009 0.000 0.715 15 K HN 0.088 nan 8.250 nan 0.000 0.439 16 L N 0.397 121.626 121.223 0.010 0.000 2.056 16 L HA -0.148 4.192 4.340 -0.000 0.000 0.207 16 L C 2.544 179.424 176.870 0.016 0.000 1.078 16 L CA 1.262 56.108 54.840 0.009 0.000 0.749 16 L CB -0.430 41.629 42.059 0.000 0.000 0.901 16 L HN 0.270 nan 8.230 nan 0.000 0.433 17 A N 0.115 122.944 122.820 0.016 0.000 1.908 17 A HA -0.288 4.032 4.320 -0.000 0.000 0.218 17 A C 2.027 179.633 177.584 0.036 0.000 1.181 17 A CA 2.280 54.331 52.037 0.024 0.000 0.627 17 A CB -0.818 18.194 19.000 0.021 0.000 0.818 17 A HN 0.516 nan 8.150 nan 0.000 0.445 18 N N 0.036 118.756 118.700 0.034 0.000 2.120 18 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 18 N C 1.712 177.251 175.510 0.048 0.000 1.024 18 N CA 1.830 54.905 53.050 0.041 0.000 0.852 18 N CB -0.329 38.178 38.487 0.033 0.000 1.003 18 N HN 0.354 nan 8.380 nan 0.000 0.424 19 A N 0.338 123.183 122.820 0.042 0.000 1.898 19 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 19 A C 2.250 179.871 177.584 0.062 0.000 1.181 19 A CA 0.971 53.037 52.037 0.048 0.000 0.620 19 A CB -0.773 18.249 19.000 0.036 0.000 0.819 19 A HN 0.366 nan 8.150 nan 0.000 0.442 20 L N -0.331 120.924 121.223 0.055 0.000 2.093 20 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 20 L C 2.373 179.294 176.870 0.084 0.000 1.085 20 L CA 0.988 55.866 54.840 0.063 0.000 0.755 20 L CB -0.538 41.544 42.059 0.038 0.000 0.904 20 L HN 0.371 nan 8.230 nan 0.000 0.435 21 N N 0.147 118.898 118.700 0.085 0.000 2.120 21 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 21 N C 1.603 177.191 175.510 0.131 0.000 1.024 21 N CA 1.102 54.221 53.050 0.114 0.000 0.852 21 N CB -0.271 38.279 38.487 0.105 0.000 1.003 21 N HN 0.318 nan 8.380 nan 0.000 0.424 22 N N 1.004 119.768 118.700 0.107 0.000 2.244 22 N HA -0.106 4.634 4.740 -0.000 0.000 0.183 22 N C 1.760 177.340 175.510 0.116 0.000 1.016 22 N CA 0.279 53.393 53.050 0.106 0.000 0.866 22 N CB -0.388 38.148 38.487 0.081 0.000 0.980 22 N HN 0.198 nan 8.380 nan 0.000 0.430 23 L N 0.908 122.210 121.223 0.131 0.000 2.017 23 L HA -0.056 4.284 4.340 -0.000 0.000 0.208 23 L C 2.052 179.076 176.870 0.256 0.000 1.073 23 L CA 1.192 56.148 54.840 0.192 0.000 0.745 23 L CB -0.897 41.291 42.059 0.215 0.000 0.894 23 L HN 0.072 nan 8.230 nan 0.000 0.432 24 L N 0.055 121.380 121.223 0.170 0.000 2.043 24 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 24 L C 2.516 179.382 176.870 -0.006 0.000 1.075 24 L CA 2.192 57.087 54.840 0.091 0.000 0.752 24 L CB -1.236 40.871 42.059 0.080 0.000 0.891 24 L HN 0.321 nan 8.230 nan 0.000 0.432 25 A N -0.538 122.323 122.820 0.069 0.000 1.883 25 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 25 A C 2.152 179.735 177.584 -0.001 0.000 1.186 25 A CA 2.263 54.334 52.037 0.058 0.000 0.624 25 A CB -1.063 18.066 19.000 0.215 0.000 0.822 25 A HN 0.701 nan 8.150 nan 0.000 0.444 26 N N -1.873 116.853 118.700 0.044 0.000 2.084 26 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 26 N C 1.669 177.172 175.510 -0.012 0.000 1.030 26 N CA 1.612 54.656 53.050 -0.010 0.000 0.849 26 N CB -0.345 38.111 38.487 -0.053 0.000 1.012 26 N HN 0.575 nan 8.380 nan 0.000 0.423 27 Y N 1.587 121.863 120.300 -0.039 0.000 2.165 27 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 27 Y C 2.628 178.510 175.900 -0.031 0.000 1.155 27 Y CA 1.247 59.348 58.100 0.002 0.000 1.164 27 Y CB -0.047 38.394 38.460 -0.030 0.000 0.978 27 Y HN 0.140 nan 8.280 nan 0.000 0.513 28 Q N -0.687 119.092 119.800 -0.036 0.000 2.049 28 Q HA -0.131 4.209 4.340 -0.000 0.000 0.198 28 Q C 2.525 178.505 176.000 -0.033 0.000 0.971 28 Q CA 1.530 57.236 55.803 -0.162 0.000 0.833 28 Q CB -0.682 27.647 28.738 -0.682 0.000 0.896 28 Q HN 0.378 nan 8.270 nan 0.000 0.434 29 V N 0.922 120.818 119.914 -0.031 0.000 2.343 29 V HA -0.224 3.896 4.120 -0.000 0.000 0.247 29 V C 2.095 178.186 176.094 -0.006 0.000 1.051 29 V CA 1.590 63.880 62.300 -0.017 0.000 1.036 29 V CB -0.719 31.105 31.823 0.002 0.000 0.654 29 V HN 0.192 nan 8.190 nan 0.000 0.451 30 F N 0.071 119.918 119.950 -0.173 0.000 2.134 30 F HA -0.076 4.451 4.527 -0.000 0.000 0.299 30 F C 1.445 177.091 175.800 -0.258 0.000 1.097 30 F CA 0.265 58.114 58.000 -0.252 0.000 1.264 30 F CB -0.571 38.228 39.000 -0.335 0.000 1.001 30 F HN 0.249 nan 8.300 nan 0.000 0.479 34 T N 1.950 115.765 114.554 -1.231 0.000 2.821 34 T HA 0.003 4.353 4.350 -0.000 0.000 0.267 34 T C 1.797 175.975 174.700 -0.870 0.000 1.046 34 T CA 0.913 62.353 62.100 -1.098 0.000 1.139 34 T CB 0.126 68.520 68.868 -0.790 0.000 0.871 34 T HN 0.129 nan 8.240 nan 0.000 0.454 35 R N 0.912 120.750 120.500 -1.103 0.000 2.083 35 R HA -0.055 4.285 4.340 -0.000 0.000 0.237 35 R C 2.857 178.438 176.300 -1.199 0.000 1.137 35 R CA 1.642 56.909 56.100 -1.388 0.000 0.951 35 R CB -1.332 27.939 30.300 -1.714 0.000 0.851 35 R HN 0.503 nan 8.270 nan 0.000 0.434 36 G N 0.508 108.808 108.800 -0.833 0.000 2.440 36 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.218 36 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.218 36 G C 1.104 175.874 174.900 -0.216 0.000 1.154 36 G CA 0.698 45.584 45.100 -0.358 0.000 0.767 36 G HN 0.250 nan 8.290 nan 0.000 0.552 37 Y N 0.299 120.308 120.300 -0.486 0.000 2.181 37 Y HA -0.118 4.432 4.550 -0.000 0.000 0.288 37 Y C 2.516 178.234 175.900 -0.304 0.000 1.146 37 Y CA 0.642 58.381 58.100 -0.602 0.000 1.164 37 Y CB -1.334 36.374 38.460 -1.253 0.000 0.982 37 Y HN 0.454 nan 8.280 nan 0.000 0.515 38 H N -0.923 118.033 119.070 -0.190 0.000 2.293 38 H HA -0.208 4.348 4.556 -0.000 0.000 0.300 38 H C 1.773 177.231 175.328 0.217 0.000 1.082 38 H CA 2.009 58.089 56.048 0.052 0.000 1.308 38 H CB -0.380 29.312 29.762 -0.116 0.000 1.375 38 H HN 0.260 nan 8.280 nan 0.000 0.495 39 W N 1.243 122.568 121.300 0.042 0.000 2.363 39 W HA -0.087 4.573 4.660 -0.000 0.000 0.296 39 W C 1.710 178.266 176.519 0.062 0.000 1.212 39 W CA 0.582 57.935 57.345 0.013 0.000 1.260 39 W CB -0.656 28.816 29.460 0.021 0.000 1.131 39 W HN 0.356 nan 8.180 nan 0.000 0.530 40 N N -0.138 118.728 118.700 0.277 0.000 2.236 40 N HA 0.011 4.751 4.740 -0.000 0.000 0.196 40 N C 0.366 175.979 175.510 0.173 0.000 1.114 40 N CA -0.068 53.097 53.050 0.191 0.000 0.859 40 N CB 0.065 38.633 38.487 0.134 0.000 0.982 40 N HN -0.011 nan 8.380 nan 0.000 0.493 41 I N 1.912 122.613 120.570 0.217 0.000 2.775 41 I HA -0.111 4.059 4.170 -0.000 0.000 0.290 41 I C -0.003 176.278 176.117 0.273 0.000 1.203 41 I CA 0.519 61.956 61.300 0.227 0.000 1.433 41 I CB 0.275 38.429 38.000 0.258 0.000 1.354 41 I HN 0.070 nan 8.210 nan 0.000 0.579 42 Q N 4.659 124.570 119.800 0.184 0.000 2.544 42 Q HA 0.754 5.094 4.340 -0.000 0.000 0.291 42 Q C -0.179 175.880 176.000 0.098 0.000 1.068 42 Q CA -0.653 55.221 55.803 0.118 0.000 0.785 42 Q CB 1.984 30.747 28.738 0.042 0.000 1.481 42 Q HN 1.106 nan 8.270 nan 0.000 0.430 43 G N 0.580 109.403 108.800 0.038 0.000 2.685 43 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.387 43 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.387 43 G C -0.202 174.733 174.900 0.057 0.000 1.324 43 G CA -0.317 44.806 45.100 0.039 0.000 0.878 43 G HN 0.559 nan 8.290 nan 0.000 0.527 44 K N 0.250 120.687 120.400 0.060 0.000 2.442 44 K HA -0.010 4.310 4.320 -0.000 0.000 0.198 44 K C 1.861 178.527 176.600 0.111 0.000 1.042 44 K CA 1.494 57.827 56.287 0.076 0.000 0.958 44 K CB -0.008 32.533 32.500 0.067 0.000 0.766 44 K HN 0.614 nan 8.250 nan 0.000 0.474 45 E N -0.022 120.250 120.200 0.120 0.000 2.502 45 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 45 E C 1.102 177.736 176.600 0.057 0.000 1.062 45 E CA -0.075 56.400 56.400 0.124 0.000 0.867 45 E CB -0.121 29.684 29.700 0.176 0.000 0.888 45 E HN 0.209 nan 8.360 nan 0.000 0.510 46 F N 0.958 120.843 119.950 -0.108 0.000 2.043 46 F HA -0.317 4.210 4.527 -0.000 0.000 0.297 46 F C 1.504 177.185 175.800 -0.198 0.000 1.118 46 F CA 1.735 59.591 58.000 -0.240 0.000 1.202 46 F CB -0.177 38.520 39.000 -0.505 0.000 0.965 46 F HN -0.027 nan 8.300 nan 0.000 0.482 47 F N 0.636 120.598 119.950 0.020 0.000 2.146 47 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 47 F C 2.596 178.330 175.800 -0.109 0.000 1.096 47 F CA 1.600 59.561 58.000 -0.066 0.000 1.275 47 F CB -1.234 37.822 39.000 0.094 0.000 1.008 47 F HN 0.125 nan 8.300 nan 0.000 0.480 48 E N 0.650 120.910 120.200 0.100 0.000 2.031 48 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 48 E C 2.148 178.633 176.600 -0.192 0.000 0.994 48 E CA 1.363 57.756 56.400 -0.010 0.000 0.800 48 E CB -0.243 29.476 29.700 0.032 0.000 0.752 48 E HN 0.384 nan 8.360 nan 0.000 0.447 49 L N -0.389 120.653 121.223 -0.301 0.000 2.179 49 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 49 L C 2.576 179.119 176.870 -0.545 0.000 1.096 49 L CA 0.885 55.321 54.840 -0.673 0.000 0.779 49 L CB -0.481 41.117 42.059 -0.767 0.000 0.922 49 L HN 0.275 nan 8.230 nan 0.000 0.443 50 H N 0.602 119.417 119.070 -0.424 0.000 2.319 50 H HA -0.185 4.371 4.556 -0.000 0.000 0.299 50 H C 2.164 177.480 175.328 -0.021 0.000 1.092 50 H CA 1.838 57.734 56.048 -0.253 0.000 1.302 50 H CB 0.136 29.467 29.762 -0.717 0.000 1.373 50 H HN 0.283 nan 8.280 nan 0.000 0.497 51 A N 0.359 123.131 122.820 -0.080 0.000 1.873 51 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 51 A C 2.277 179.729 177.584 -0.221 0.000 1.186 51 A CA 1.876 53.841 52.037 -0.120 0.000 0.616 51 A CB -0.505 18.459 19.000 -0.060 0.000 0.823 51 A HN 0.380 nan 8.150 nan 0.000 0.442 52 K N -0.542 119.678 120.400 -0.300 0.000 2.057 52 K HA -0.101 4.219 4.320 -0.000 0.000 0.207 52 K C 1.430 177.858 176.600 -0.286 0.000 1.049 52 K CA 1.646 57.725 56.287 -0.346 0.000 0.931 52 K CB -0.697 31.508 32.500 -0.491 0.000 0.714 52 K HN 0.347 nan 8.250 nan 0.000 0.440 53 F N 1.353 121.167 119.950 -0.226 0.000 2.171 53 F HA -0.030 4.497 4.527 -0.000 0.000 0.300 53 F C 2.334 177.804 175.800 -0.549 0.000 1.090 53 F CA 1.395 59.248 58.000 -0.245 0.000 1.293 53 F CB -0.894 38.050 39.000 -0.095 0.000 1.013 53 F HN 0.310 nan 8.300 nan 0.000 0.486 54 E N 0.450 120.299 120.200 -0.586 0.000 2.051 54 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 54 E C 2.261 178.312 176.600 -0.913 0.000 0.991 54 E CA 1.398 57.034 56.400 -1.273 0.000 0.799 54 E CB -0.215 28.956 29.700 -0.882 0.000 0.748 54 E HN 0.523 nan 8.360 nan 0.000 0.449 55 E N 0.340 120.259 120.200 -0.470 0.000 2.070 55 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 55 E C 2.149 178.609 176.600 -0.234 0.000 1.004 55 E CA 1.565 57.791 56.400 -0.291 0.000 0.805 55 E CB -0.140 29.444 29.700 -0.193 0.000 0.744 55 E HN 0.384 nan 8.360 nan 0.000 0.451 56 I N 0.659 121.111 120.570 -0.197 0.000 2.202 56 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 56 I C 2.549 178.647 176.117 -0.032 0.000 1.091 56 I CA 1.362 62.633 61.300 -0.048 0.000 1.368 56 I CB -0.521 37.511 38.000 0.053 0.000 1.058 56 I HN 0.318 nan 8.210 nan 0.000 0.410 57 Y N 0.352 120.578 120.300 -0.123 0.000 2.373 57 Y HA -0.078 4.472 4.550 -0.000 0.000 0.293 57 Y C 2.407 178.345 175.900 0.063 0.000 1.129 57 Y CA 0.973 59.002 58.100 -0.117 0.000 1.226 57 Y CB -2.044 36.143 38.460 -0.455 0.000 1.000 57 Y HN -0.063 nan 8.280 nan 0.000 0.549 58 T N 0.817 115.361 114.554 -0.018 0.000 2.720 58 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 58 T C 1.307 176.047 174.700 0.067 0.000 1.037 58 T CA 1.852 63.988 62.100 0.061 0.000 1.144 58 T CB -0.391 68.414 68.868 -0.106 0.000 0.864 58 T HN 0.421 nan 8.240 nan 0.000 0.444 59 D N 0.979 121.399 120.400 0.034 0.000 2.117 59 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 59 D C 2.178 178.527 176.300 0.082 0.000 0.982 59 D CA 0.665 54.690 54.000 0.041 0.000 0.828 59 D CB -0.332 40.487 40.800 0.032 0.000 0.967 59 D HN 0.318 nan 8.370 nan 0.000 0.464 60 L N 0.649 121.969 121.223 0.163 0.000 2.083 60 L HA -0.179 4.161 4.340 -0.000 0.000 0.209 60 L C 2.557 179.480 176.870 0.089 0.000 1.083 60 L CA 0.912 55.886 54.840 0.224 0.000 0.752 60 L CB -0.342 41.894 42.059 0.295 0.000 0.899 60 L HN -0.014 nan 8.230 nan 0.000 0.433 61 Q N 0.092 119.923 119.800 0.052 0.000 2.124 61 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 61 Q C 2.383 178.327 176.000 -0.093 0.000 0.977 61 Q CA 1.481 57.212 55.803 -0.121 0.000 0.850 61 Q CB -0.184 28.526 28.738 -0.047 0.000 0.901 61 Q HN 0.552 nan 8.270 nan 0.000 0.429 62 L N 0.187 121.386 121.223 -0.040 0.000 2.093 62 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 62 L C 2.400 179.228 176.870 -0.070 0.000 1.085 62 L CA 1.173 55.990 54.840 -0.037 0.000 0.755 62 L CB -0.256 41.796 42.059 -0.012 0.000 0.904 62 L HN 0.119 nan 8.230 nan 0.000 0.435 63 K N 0.086 120.404 120.400 -0.138 0.000 2.103 63 K HA -0.072 4.248 4.320 -0.000 0.000 0.204 63 K C 2.080 178.489 176.600 -0.318 0.000 1.052 63 K CA 1.021 57.126 56.287 -0.302 0.000 0.945 63 K CB -0.067 32.055 32.500 -0.631 0.000 0.722 63 K HN 0.205 nan 8.250 nan 0.000 0.443 64 I N 1.373 121.767 120.570 -0.294 0.000 2.163 64 I HA -0.318 3.852 4.170 -0.000 0.000 0.243 64 I C 2.206 178.243 176.117 -0.133 0.000 1.085 64 I CA 1.521 62.674 61.300 -0.244 0.000 1.347 64 I CB -0.255 37.620 38.000 -0.210 0.000 1.044 64 I HN 0.194 nan 8.210 nan 0.000 0.408 65 D N 0.664 121.006 120.400 -0.096 0.000 2.144 65 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 65 D C 2.043 178.326 176.300 -0.028 0.000 0.978 65 D CA 1.355 55.324 54.000 -0.052 0.000 0.833 65 D CB 0.065 40.841 40.800 -0.041 0.000 0.961 65 D HN 0.328 nan 8.370 nan 0.000 0.470 66 E N -0.322 119.872 120.200 -0.009 0.000 2.106 66 E HA -0.098 4.252 4.350 -0.000 0.000 0.192 66 E C 2.269 178.880 176.600 0.019 0.000 0.984 66 E CA 0.365 56.782 56.400 0.029 0.000 0.806 66 E CB -0.004 29.761 29.700 0.107 0.000 0.750 66 E HN 0.344 nan 8.360 nan 0.000 0.458 67 L N 0.526 121.752 121.223 0.005 0.000 2.017 67 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 67 L C 2.537 179.402 176.870 -0.008 0.000 1.073 67 L CA 1.046 55.879 54.840 -0.012 0.000 0.745 67 L CB -0.381 41.634 42.059 -0.074 0.000 0.894 67 L HN 0.177 nan 8.230 nan 0.000 0.432 68 A N -0.340 122.474 122.820 -0.010 0.000 1.902 68 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 68 A C 2.103 179.687 177.584 0.000 0.000 1.181 68 A CA 1.694 53.738 52.037 0.011 0.000 0.623 68 A CB -0.456 18.552 19.000 0.014 0.000 0.818 68 A HN 0.464 nan 8.150 nan 0.000 0.443 69 E N -1.058 119.137 120.200 -0.008 0.000 2.150 69 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 69 E C 2.262 178.855 176.600 -0.012 0.000 0.985 69 E CA 1.122 57.514 56.400 -0.012 0.000 0.814 69 E CB -0.114 29.579 29.700 -0.012 0.000 0.752 69 E HN 0.478 nan 8.360 nan 0.000 0.466 70 R N 1.282 121.774 120.500 -0.014 0.000 2.096 70 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 70 R C 2.031 178.324 176.300 -0.011 0.000 1.127 70 R CA 1.068 57.156 56.100 -0.020 0.000 0.968 70 R CB -0.387 29.890 30.300 -0.037 0.000 0.861 70 R HN 0.136 nan 8.270 nan 0.000 0.440 71 I N 0.121 120.691 120.570 -0.000 0.000 2.179 71 I HA -0.303 3.867 4.170 -0.000 0.000 0.242 71 I C 2.017 178.137 176.117 0.005 0.000 1.088 71 I CA 1.268 62.574 61.300 0.010 0.000 1.357 71 I CB -0.294 37.724 38.000 0.029 0.000 1.051 71 I HN 0.148 nan 8.210 nan 0.000 0.409 72 L N -0.041 121.181 121.223 -0.002 0.000 2.042 72 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 72 L C 2.601 179.465 176.870 -0.009 0.000 1.076 72 L CA 1.650 56.484 54.840 -0.009 0.000 0.749 72 L CB -0.964 41.084 42.059 -0.018 0.000 0.893 72 L HN 0.243 nan 8.230 nan 0.000 0.432 73 T N 0.025 114.573 114.554 -0.010 0.000 2.833 73 T HA -0.122 4.228 4.350 -0.000 0.000 0.269 73 T C 1.638 176.333 174.700 -0.010 0.000 1.054 73 T CA 1.029 63.122 62.100 -0.012 0.000 1.135 73 T CB -0.170 68.690 68.868 -0.015 0.000 0.869 73 T HN 0.213 nan 8.240 nan 0.000 0.466 74 L N 1.066 122.285 121.223 -0.007 0.000 2.645 74 L HA 0.183 4.523 4.340 -0.000 0.000 0.235 74 L C 0.742 177.611 176.870 -0.002 0.000 1.150 74 L CA -0.114 54.724 54.840 -0.005 0.000 0.911 74 L CB -0.389 41.668 42.059 -0.003 0.000 1.077 74 L HN 0.112 nan 8.230 nan 0.000 0.438 75 S N -0.167 115.532 115.700 -0.003 0.000 3.698 75 S HA -0.167 4.303 4.470 -0.000 0.000 0.338 75 S C 0.301 174.903 174.600 0.003 0.000 1.089 75 S CA 0.566 58.765 58.200 -0.001 0.000 0.991 75 S CB -1.135 62.064 63.200 -0.002 0.000 0.909 75 S HN 0.617 nan 8.310 nan 0.000 0.485 76 A N 0.639 123.463 122.820 0.007 0.000 2.387 76 A HA 0.849 5.169 4.320 -0.000 0.000 0.303 76 A C 0.083 177.678 177.584 0.019 0.000 1.145 76 A CA -0.798 51.248 52.037 0.015 0.000 0.801 76 A CB 1.060 20.072 19.000 0.020 0.000 1.342 76 A HN 0.393 nan 8.150 nan 0.000 0.440 77 R N 1.112 121.631 120.500 0.033 0.000 2.207 77 R HA 0.450 4.790 4.340 -0.000 0.000 0.334 77 R C -2.472 173.877 176.300 0.081 0.000 1.013 77 R CA -1.528 54.602 56.100 0.050 0.000 0.858 77 R CB 0.773 31.113 30.300 0.065 0.000 1.094 77 R HN 0.565 nan 8.270 nan 0.000 0.457 81 S N -0.234 115.044 115.700 -0.702 0.000 2.546 81 S HA 0.466 4.936 4.470 -0.000 0.000 0.274 81 S C 0.337 174.653 174.600 -0.474 0.000 1.121 81 S CA -0.698 57.186 58.200 -0.526 0.000 0.887 81 S CB 1.120 64.070 63.200 -0.417 0.000 1.094 81 S HN -0.045 nan 8.310 nan 0.000 0.474 82 F N 2.404 122.246 119.950 -0.180 0.000 2.126 82 F HA -0.110 4.417 4.527 -0.000 0.000 0.299 82 F C 3.082 178.854 175.800 -0.047 0.000 1.096 82 F CA 1.526 59.526 58.000 0.001 0.000 1.255 82 F CB -1.516 37.515 39.000 0.053 0.000 0.997 82 F HN 0.837 nan 8.300 nan 0.000 0.479 83 S N -0.223 115.531 115.700 0.090 0.000 2.382 83 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 83 S C 2.454 177.042 174.600 -0.019 0.000 1.027 83 S CA 1.090 59.309 58.200 0.033 0.000 0.991 83 S CB -1.417 61.780 63.200 -0.005 0.000 0.823 83 S HN 0.344 nan 8.310 nan 0.000 0.469 84 G N 0.484 109.205 108.800 -0.132 0.000 2.421 84 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.216 84 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.216 84 G C 1.222 176.108 174.900 -0.024 0.000 1.171 84 G CA 0.910 45.922 45.100 -0.145 0.000 0.775 84 G HN 0.563 nan 8.290 nan 0.000 0.543 85 Y N 0.721 121.067 120.300 0.076 0.000 2.181 85 Y HA 0.042 4.592 4.550 -0.000 0.000 0.288 85 Y C 2.780 178.716 175.900 0.060 0.000 1.146 85 Y CA 0.370 58.519 58.100 0.082 0.000 1.164 85 Y CB -0.831 37.701 38.460 0.120 0.000 0.982 85 Y HN 0.073 nan 8.280 nan 0.000 0.515 86 L N -0.082 121.261 121.223 0.201 0.000 2.131 86 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 86 L C 2.462 179.379 176.870 0.080 0.000 1.092 86 L CA 1.575 56.484 54.840 0.115 0.000 0.759 86 L CB -0.453 41.657 42.059 0.085 0.000 0.903 86 L HN 0.144 nan 8.230 nan 0.000 0.435 87 K N 0.367 120.809 120.400 0.069 0.000 2.097 87 K HA -0.115 4.205 4.320 -0.000 0.000 0.205 87 K C 1.973 178.606 176.600 0.056 0.000 1.050 87 K CA 1.280 57.595 56.287 0.047 0.000 0.938 87 K CB 0.007 32.523 32.500 0.028 0.000 0.718 87 K HN 0.249 nan 8.250 nan 0.000 0.442 88 A N 0.423 123.292 122.820 0.083 0.000 2.095 88 A HA 0.368 4.688 4.320 -0.000 0.000 0.212 88 A C 0.861 178.493 177.584 0.080 0.000 1.162 88 A CA 0.381 52.468 52.037 0.084 0.000 0.753 88 A CB -0.114 18.953 19.000 0.113 0.000 0.840 88 A HN 0.361 nan 8.150 nan 0.000 0.468 89 A N -0.264 122.608 122.820 0.086 0.000 2.425 89 A HA 0.370 4.690 4.320 -0.000 0.000 0.249 89 A C 0.905 178.506 177.584 0.028 0.000 1.084 89 A CA 0.291 52.363 52.037 0.058 0.000 0.781 89 A CB 0.372 19.407 19.000 0.057 0.000 1.019 89 A HN 0.515 nan 8.150 nan 0.000 0.490 90 Q N 2.026 121.829 119.800 0.006 0.000 2.165 90 Q HA 0.074 4.414 4.340 -0.000 0.000 0.197 90 Q C 0.120 176.099 176.000 -0.035 0.000 0.952 90 Q CA 0.377 56.171 55.803 -0.014 0.000 0.848 90 Q CB -0.042 28.683 28.738 -0.021 0.000 0.931 90 Q HN 0.811 nan 8.270 nan 0.000 0.470 91 I N 3.101 123.638 120.570 -0.055 0.000 2.683 91 I HA -0.058 4.112 4.170 -0.000 0.000 0.286 91 I C 0.050 176.151 176.117 -0.026 0.000 1.175 91 I CA 0.466 61.725 61.300 -0.069 0.000 1.429 91 I CB 0.522 38.454 38.000 -0.113 0.000 1.371 91 I HN 0.104 nan 8.210 nan 0.000 0.569 92 K N 5.971 126.357 120.400 -0.023 0.000 2.118 92 K HA 0.293 4.613 4.320 -0.000 0.000 0.264 92 K C -0.253 176.355 176.600 0.014 0.000 1.000 92 K CA -0.740 55.543 56.287 -0.007 0.000 0.929 92 K CB 0.804 33.291 32.500 -0.020 0.000 1.021 92 K HN 0.485 nan 8.250 nan 0.000 0.463 93 E N 1.725 121.934 120.200 0.014 0.000 2.414 93 E HA -0.093 4.257 4.350 -0.000 0.000 0.263 93 E C -0.501 176.152 176.600 0.088 0.000 1.000 93 E CA 0.571 56.983 56.400 0.020 0.000 0.914 93 E CB 0.320 30.020 29.700 -0.000 0.000 0.948 93 E HN 0.424 nan 8.360 nan 0.000 0.444 94 H N 2.226 121.272 119.070 -0.041 0.000 2.860 94 H HA 0.212 4.768 4.556 -0.000 0.000 0.312 94 H C -0.940 174.387 175.328 -0.001 0.000 0.995 94 H CA -0.727 55.328 56.048 0.010 0.000 1.311 94 H CB 0.791 30.602 29.762 0.081 0.000 1.478 94 H HN 0.571 nan 8.280 nan 0.000 0.508 95 T N 1.272 115.911 114.554 0.142 0.000 2.940 95 T HA 0.188 4.538 4.350 -0.000 0.000 0.288 95 T C 0.017 174.733 174.700 0.026 0.000 1.033 95 T CA -0.742 61.370 62.100 0.020 0.000 1.033 95 T CB 1.492 70.378 68.868 0.031 0.000 1.079 95 T HN 0.694 nan 8.240 nan 0.000 0.496 96 D N -0.309 120.092 120.400 0.000 0.000 2.800 96 D HA -0.148 4.492 4.640 -0.000 0.000 0.232 96 D C -0.341 175.959 176.300 0.001 0.000 1.137 96 D CA 0.901 54.911 54.000 0.017 0.000 0.718 96 D CB -1.443 39.379 40.800 0.036 0.000 1.084 96 D HN 0.636 nan 8.370 nan 0.000 0.432 97 S N 0.379 116.036 115.700 -0.071 0.000 2.399 97 S HA 0.470 4.940 4.470 -0.000 0.000 0.301 97 S C 1.307 175.878 174.600 -0.048 0.000 1.093 97 S CA -0.733 57.397 58.200 -0.116 0.000 1.077 97 S CB 0.251 63.220 63.200 -0.384 0.000 0.980 97 S HN 0.379 nan 8.310 nan 0.000 0.494 98 I N 1.395 121.963 120.570 -0.002 0.000 4.154 98 I HA 0.508 4.678 4.170 -0.000 0.000 0.334 98 I C -0.024 176.127 176.117 0.056 0.000 1.371 98 I CA -0.462 60.862 61.300 0.040 0.000 1.110 98 I CB 0.262 38.289 38.000 0.046 0.000 1.085 98 I HN 0.425 nan 8.210 nan 0.000 0.398 99 D N 1.211 121.632 120.400 0.036 0.000 2.278 99 D HA 0.456 5.096 4.640 -0.000 0.000 0.245 99 D C 1.458 177.803 176.300 0.074 0.000 1.052 99 D CA -0.154 53.885 54.000 0.065 0.000 0.834 99 D CB 2.221 43.055 40.800 0.057 0.000 1.194 99 D HN 0.110 nan 8.370 nan 0.000 0.481 100 G N 3.409 112.293 108.800 0.140 0.000 2.491 100 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.218 100 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.218 100 G C 1.451 176.441 174.900 0.149 0.000 1.180 100 G CA 0.930 46.127 45.100 0.162 0.000 0.774 100 G HN 0.585 nan 8.290 nan 0.000 0.562 101 R N 0.159 120.815 120.500 0.260 0.000 2.081 101 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 101 R C 2.798 179.158 176.300 0.101 0.000 1.131 101 R CA 1.738 57.994 56.100 0.260 0.000 0.960 101 R CB -0.306 30.127 30.300 0.221 0.000 0.856 101 R HN 0.349 nan 8.270 nan 0.000 0.436 102 S N 0.146 115.873 115.700 0.045 0.000 2.368 102 S HA -0.040 4.430 4.470 -0.000 0.000 0.225 102 S C 0.980 175.498 174.600 -0.137 0.000 1.030 102 S CA 0.871 59.075 58.200 0.006 0.000 0.999 102 S CB -0.032 63.187 63.200 0.032 0.000 0.844 102 S HN 0.305 nan 8.310 nan 0.000 0.459 106 G N 1.759 110.596 108.800 0.062 0.000 2.440 106 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.218 106 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.218 106 G C 1.197 176.282 174.900 0.309 0.000 1.154 106 G CA 1.198 46.416 45.100 0.197 0.000 0.767 106 G HN 0.286 nan 8.290 nan 0.000 0.552 107 L N 0.113 121.518 121.223 0.303 0.000 2.017 107 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 107 L C 3.021 180.157 176.870 0.444 0.000 1.073 107 L CA 0.603 55.720 54.840 0.461 0.000 0.745 107 L CB -0.608 41.684 42.059 0.389 0.000 0.894 107 L HN 0.096 nan 8.230 nan 0.000 0.432 108 V N -0.044 120.045 119.914 0.290 0.000 2.332 108 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 108 V C 2.129 178.313 176.094 0.150 0.000 1.055 108 V CA 2.005 64.448 62.300 0.238 0.000 1.038 108 V CB -0.535 31.380 31.823 0.153 0.000 0.651 108 V HN 0.445 nan 8.190 nan 0.000 0.450 109 D N 0.502 120.955 120.400 0.088 0.000 2.117 109 D HA -0.100 4.540 4.640 -0.000 0.000 0.197 109 D C 2.187 178.414 176.300 -0.123 0.000 0.987 109 D CA 1.626 55.627 54.000 0.001 0.000 0.829 109 D CB -0.662 40.137 40.800 -0.002 0.000 0.961 109 D HN 0.465 nan 8.370 nan 0.000 0.460 110 G N -0.121 108.527 108.800 -0.253 0.000 2.404 110 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.215 110 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.215 110 G C 1.385 175.737 174.900 -0.913 0.000 1.174 110 G CA 0.127 44.704 45.100 -0.872 0.000 0.780 110 G HN 0.158 nan 8.290 nan 0.000 0.537 111 F N 1.987 121.652 119.950 -0.476 0.000 2.216 111 F HA -0.053 4.474 4.527 -0.000 0.000 0.300 111 F C 3.061 178.774 175.800 -0.146 0.000 1.085 111 F CA 1.314 59.173 58.000 -0.235 0.000 1.326 111 F CB -0.362 38.636 39.000 -0.003 0.000 1.027 111 F HN 0.076 nan 8.300 nan 0.000 0.497 112 S N 0.349 116.084 115.700 0.059 0.000 2.368 112 S HA -0.173 4.297 4.470 -0.000 0.000 0.225 112 S C 2.182 176.786 174.600 0.006 0.000 1.030 112 S CA 1.275 59.501 58.200 0.043 0.000 0.999 112 S CB -0.484 62.732 63.200 0.028 0.000 0.844 112 S HN 0.303 nan 8.310 nan 0.000 0.459 113 I N 1.331 121.845 120.570 -0.092 0.000 2.202 113 I HA -0.175 3.995 4.170 -0.000 0.000 0.242 113 I C 2.081 178.168 176.117 -0.050 0.000 1.091 113 I CA 1.073 62.318 61.300 -0.092 0.000 1.368 113 I CB -0.397 37.497 38.000 -0.176 0.000 1.058 113 I HN 0.232 nan 8.210 nan 0.000 0.410 114 L N 0.155 121.292 121.223 -0.144 0.000 2.042 114 L HA -0.247 4.093 4.340 -0.000 0.000 0.210 114 L C 2.573 179.485 176.870 0.070 0.000 1.076 114 L CA 1.424 56.215 54.840 -0.081 0.000 0.749 114 L CB -0.614 41.314 42.059 -0.217 0.000 0.893 114 L HN 0.284 nan 8.230 nan 0.000 0.432 115 L N -1.098 120.185 121.223 0.100 0.000 2.017 115 L HA -0.275 4.065 4.340 -0.000 0.000 0.208 115 L C 2.806 179.741 176.870 0.109 0.000 1.073 115 L CA 1.301 56.215 54.840 0.124 0.000 0.745 115 L CB -0.810 41.322 42.059 0.122 0.000 0.894 115 L HN 0.393 nan 8.230 nan 0.000 0.432 116 H N 0.012 119.100 119.070 0.031 0.000 2.353 116 H HA -0.229 4.327 4.556 -0.000 0.000 0.300 116 H C 2.235 177.581 175.328 0.030 0.000 1.090 116 H CA 2.118 58.181 56.048 0.024 0.000 1.327 116 H CB 0.217 29.983 29.762 0.007 0.000 1.383 116 H HN 0.402 nan 8.280 nan 0.000 0.508 117 Q N 0.225 120.088 119.800 0.104 0.000 2.124 117 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 117 Q C 2.375 178.396 176.000 0.035 0.000 0.977 117 Q CA 1.500 57.343 55.803 0.067 0.000 0.850 117 Q CB 0.178 28.974 28.738 0.098 0.000 0.901 117 Q HN 0.607 nan 8.270 nan 0.000 0.429 118 Q N -0.496 119.347 119.800 0.071 0.000 2.167 118 Q HA -0.119 4.221 4.340 -0.000 0.000 0.202 118 Q C 2.038 178.049 176.000 0.017 0.000 0.970 118 Q CA 1.023 56.876 55.803 0.083 0.000 0.855 118 Q CB 0.084 28.919 28.738 0.161 0.000 0.911 118 Q HN 0.279 nan 8.270 nan 0.000 0.438 119 R N 0.434 120.918 120.500 -0.026 0.000 2.092 119 R HA -0.112 4.228 4.340 -0.000 0.000 0.231 119 R C 1.573 177.818 176.300 -0.091 0.000 1.119 119 R CA 1.275 57.338 56.100 -0.062 0.000 0.970 119 R CB -0.033 30.209 30.300 -0.096 0.000 0.864 119 R HN 0.241 nan 8.270 nan 0.000 0.440 120 D N 0.689 121.008 120.400 -0.135 0.000 2.117 120 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 120 D C 1.874 178.147 176.300 -0.046 0.000 0.982 120 D CA 1.089 55.025 54.000 -0.105 0.000 0.828 120 D CB -0.083 40.650 40.800 -0.112 0.000 0.967 120 D HN 0.188 nan 8.370 nan 0.000 0.464 121 I N 0.366 120.921 120.570 -0.025 0.000 2.252 121 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 121 I C 2.329 178.434 176.117 -0.019 0.000 1.102 121 I CA 0.396 61.690 61.300 -0.010 0.000 1.385 121 I CB -0.134 37.870 38.000 0.008 0.000 1.064 121 I HN 0.004 nan 8.210 nan 0.000 0.414 122 L N 1.088 122.297 121.223 -0.023 0.000 2.043 122 L HA -0.267 4.073 4.340 -0.000 0.000 0.212 122 L C 2.420 179.275 176.870 -0.024 0.000 1.075 122 L CA 2.035 56.860 54.840 -0.026 0.000 0.752 122 L CB -0.678 41.368 42.059 -0.021 0.000 0.891 122 L HN 0.276 nan 8.230 nan 0.000 0.432 123 E N -0.985 119.199 120.200 -0.027 0.000 2.072 123 E HA -0.257 4.093 4.350 -0.000 0.000 0.191 123 E C 2.193 178.782 176.600 -0.018 0.000 0.985 123 E CA 1.388 57.773 56.400 -0.024 0.000 0.801 123 E CB -0.254 29.429 29.700 -0.029 0.000 0.750 123 E HN 0.453 nan 8.360 nan 0.000 0.452 124 L N 0.886 122.099 121.223 -0.017 0.000 2.017 124 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 124 L C 2.257 179.119 176.870 -0.012 0.000 1.073 124 L CA 2.284 57.117 54.840 -0.012 0.000 0.745 124 L CB -0.847 41.207 42.059 -0.008 0.000 0.894 124 L HN 0.174 nan 8.230 nan 0.000 0.432 125 A N -0.565 122.245 122.820 -0.016 0.000 1.902 125 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 125 A C 2.331 179.904 177.584 -0.017 0.000 1.181 125 A CA 1.622 53.649 52.037 -0.018 0.000 0.623 125 A CB -1.585 17.400 19.000 -0.026 0.000 0.818 125 A HN 0.546 nan 8.150 nan 0.000 0.443 126 G N -0.833 107.957 108.800 -0.017 0.000 2.408 126 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.217 126 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.217 126 G C 1.428 176.321 174.900 -0.012 0.000 1.150 126 G CA 0.858 45.949 45.100 -0.015 0.000 0.776 126 G HN 0.630 nan 8.290 nan 0.000 0.542 127 E N -0.098 120.095 120.200 -0.011 0.000 2.204 127 E HA -0.087 4.263 4.350 -0.000 0.000 0.194 127 E C 2.557 179.153 176.600 -0.007 0.000 0.989 127 E CA 1.387 57.782 56.400 -0.008 0.000 0.824 127 E CB 0.033 29.729 29.700 -0.007 0.000 0.756 127 E HN 0.610 nan 8.360 nan 0.000 0.477 128 T N -4.183 110.367 114.554 -0.008 0.000 3.054 128 T HA 0.299 4.649 4.350 -0.000 0.000 0.255 128 T C 1.337 176.033 174.700 -0.008 0.000 1.035 128 T CA 0.380 62.476 62.100 -0.007 0.000 0.941 128 T CB 0.985 69.849 68.868 -0.006 0.000 1.026 128 T HN 0.187 nan 8.240 nan 0.000 0.533 129 G N 1.734 110.528 108.800 -0.010 0.000 2.141 129 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.242 129 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.242 129 G C -0.157 174.736 174.900 -0.013 0.000 0.982 129 G CA -0.026 45.068 45.100 -0.010 0.000 0.662 129 G HN 0.633 nan 8.290 nan 0.000 0.527 130 D N 0.644 121.035 120.400 -0.015 0.000 2.551 130 D HA 0.370 5.010 4.640 -0.000 0.000 0.223 130 D C 1.467 177.753 176.300 -0.023 0.000 1.144 130 D CA -0.278 53.711 54.000 -0.018 0.000 1.025 130 D CB 0.478 41.267 40.800 -0.018 0.000 1.085 130 D HN 0.339 nan 8.370 nan 0.000 0.506 131 E N 1.767 121.954 120.200 -0.022 0.000 2.110 131 E HA -0.090 4.260 4.350 -0.000 0.000 0.193 131 E C 1.989 178.570 176.600 -0.033 0.000 0.988 131 E CA 1.511 57.896 56.400 -0.025 0.000 0.804 131 E CB -0.359 29.330 29.700 -0.020 0.000 0.745 131 E HN 0.520 nan 8.360 nan 0.000 0.458 132 G N -0.893 107.888 108.800 -0.033 0.000 2.422 132 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 132 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 132 G C 1.683 176.547 174.900 -0.060 0.000 1.146 132 G CA 1.284 46.359 45.100 -0.041 0.000 0.769 132 G HN 0.340 nan 8.290 nan 0.000 0.547 133 T N 1.034 115.554 114.554 -0.056 0.000 2.812 133 T HA -0.058 4.292 4.350 -0.000 0.000 0.264 133 T C 2.850 177.500 174.700 -0.084 0.000 1.042 133 T CA 1.364 63.421 62.100 -0.072 0.000 1.140 133 T CB -0.256 68.582 68.868 -0.050 0.000 0.870 133 T HN 0.242 nan 8.240 nan 0.000 0.445 134 S N 1.539 117.203 115.700 -0.060 0.000 2.365 134 S HA -0.126 4.344 4.470 -0.000 0.000 0.225 134 S C 2.561 177.121 174.600 -0.068 0.000 1.039 134 S CA 1.157 59.325 58.200 -0.055 0.000 1.033 134 S CB -0.608 62.570 63.200 -0.037 0.000 0.887 134 S HN 0.597 nan 8.310 nan 0.000 0.447 135 A N 0.968 123.748 122.820 -0.067 0.000 1.902 135 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 135 A C 1.196 178.713 177.584 -0.112 0.000 1.181 135 A CA 0.790 52.787 52.037 -0.067 0.000 0.623 135 A CB -0.595 18.375 19.000 -0.051 0.000 0.818 135 A HN 0.394 nan 8.150 nan 0.000 0.443 139 D N 1.016 121.433 120.400 0.029 0.000 2.123 139 D HA -0.037 4.603 4.640 -0.000 0.000 0.196 139 D C 1.527 177.988 176.300 0.268 0.000 0.992 139 D CA 1.602 55.673 54.000 0.119 0.000 0.833 139 D CB -0.368 40.505 40.800 0.123 0.000 0.954 139 D HN 0.474 nan 8.370 nan 0.000 0.455 140 Y N 0.738 121.079 120.300 0.068 0.000 2.200 140 Y HA -0.016 4.534 4.550 -0.000 0.000 0.290 140 Y C 2.520 178.482 175.900 0.103 0.000 1.137 140 Y CA -0.136 58.031 58.100 0.112 0.000 1.163 140 Y CB -0.910 37.643 38.460 0.155 0.000 0.988 140 Y HN 0.001 nan 8.280 nan 0.000 0.518 141 I N 0.419 121.136 120.570 0.244 0.000 2.179 141 I HA -0.328 3.841 4.170 -0.000 0.000 0.242 141 I C 2.658 178.839 176.117 0.108 0.000 1.088 141 I CA 1.711 63.102 61.300 0.151 0.000 1.357 141 I CB -0.347 37.714 38.000 0.101 0.000 1.051 141 I HN 0.155 nan 8.210 nan 0.000 0.409 142 R N 1.220 121.778 120.500 0.097 0.000 2.092 142 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 142 R C 1.735 178.075 176.300 0.065 0.000 1.119 142 R CA 1.539 57.680 56.100 0.068 0.000 0.970 142 R CB -0.650 29.684 30.300 0.056 0.000 0.864 142 R HN 0.403 nan 8.270 nan 0.000 0.440 143 E N 0.969 121.217 120.200 0.080 0.000 2.072 143 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 143 E C 2.150 178.746 176.600 -0.007 0.000 0.982 143 E CA 1.274 57.703 56.400 0.050 0.000 0.803 143 E CB 0.037 29.776 29.700 0.065 0.000 0.755 143 E HN 0.526 nan 8.360 nan 0.000 0.453 144 Q N 0.420 120.216 119.800 -0.008 0.000 2.245 144 Q HA -0.091 4.249 4.340 -0.000 0.000 0.201 144 Q C 1.813 177.755 176.000 -0.096 0.000 0.955 144 Q CA 0.638 56.357 55.803 -0.140 0.000 0.870 144 Q CB 0.172 28.890 28.738 -0.032 0.000 0.945 144 Q HN 0.288 nan 8.270 nan 0.000 0.461 145 E N 1.138 121.345 120.200 0.011 0.000 2.058 145 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 145 E C 1.873 178.529 176.600 0.094 0.000 0.997 145 E CA 0.970 57.400 56.400 0.050 0.000 0.801 145 E CB -0.016 29.719 29.700 0.058 0.000 0.746 145 E HN 0.168 nan 8.360 nan 0.000 0.450 146 K N 0.805 121.264 120.400 0.099 0.000 2.057 146 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 146 K C 2.240 178.948 176.600 0.180 0.000 1.049 146 K CA 0.901 57.323 56.287 0.224 0.000 0.931 146 K CB -0.090 32.516 32.500 0.178 0.000 0.714 146 K HN 0.031 nan 8.250 nan 0.000 0.440 147 L N 1.093 122.296 121.223 -0.033 0.000 2.046 147 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 147 L C 2.049 178.819 176.870 -0.167 0.000 1.077 147 L CA 1.403 56.135 54.840 -0.180 0.000 0.747 147 L CB -0.480 41.347 42.059 -0.387 0.000 0.896 147 L HN -0.001 nan 8.230 nan 0.000 0.432 148 V N -1.011 118.832 119.914 -0.119 0.000 2.407 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 148 V C 1.425 177.558 176.094 0.065 0.000 1.055 148 V CA 1.172 63.467 62.300 -0.010 0.000 1.049 148 V CB -0.884 30.965 31.823 0.043 0.000 0.662 148 V HN 0.678 nan 8.190 nan 0.000 0.455 152 N N 1.429 120.142 118.700 0.022 0.000 2.244 152 N HA -0.077 4.663 4.740 -0.000 0.000 0.183 152 N C 1.673 177.223 175.510 0.066 0.000 1.016 152 N CA 1.577 54.671 53.050 0.074 0.000 0.866 152 N CB 0.171 38.712 38.487 0.089 0.000 0.980 152 N HN 0.407 nan 8.380 nan 0.000 0.430 153 A N -0.430 122.376 122.820 -0.024 0.000 1.902 153 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 153 A C 2.063 179.673 177.584 0.043 0.000 1.181 153 A CA 1.395 53.420 52.037 -0.020 0.000 0.623 153 A CB -1.441 17.445 19.000 -0.190 0.000 0.818 153 A HN 0.702 nan 8.150 nan 0.000 0.443 154 W N 0.326 121.550 121.300 -0.127 0.000 2.363 154 W HA -0.086 4.574 4.660 -0.000 0.000 0.296 154 W C 1.477 177.967 176.519 -0.050 0.000 1.212 154 W CA 1.642 58.932 57.345 -0.092 0.000 1.260 154 W CB -0.102 29.295 29.460 -0.104 0.000 1.131 154 W HN 0.239 nan 8.180 nan 0.000 0.530 155 L N 0.787 122.186 121.223 0.292 0.000 2.554 155 L HA -0.013 4.327 4.340 -0.000 0.000 0.226 155 L C 1.590 178.475 176.870 0.024 0.000 1.137 155 L CA 0.413 55.372 54.840 0.198 0.000 0.863 155 L CB -0.695 41.511 42.059 0.245 0.000 0.985 155 L HN -0.248 nan 8.230 nan 0.000 0.451 156 K N 0.000 120.396 120.400 -0.006 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.277 56.287 -0.017 0.000 0.838 156 K CB 0.000 32.502 32.500 0.003 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543