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 1nhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.839 176.300 -0.768 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.858 0.000 0.988 1 M CB 0.000 31.574 32.600 -1.711 0.000 1.302 2 N N 1.861 120.190 118.700 -0.619 0.000 2.774 2 N HA 0.497 5.236 4.740 -0.001 0.000 0.264 2 N C -0.051 175.334 175.510 -0.208 0.000 1.415 2 N CA -0.798 52.104 53.050 -0.246 0.000 0.815 2 N CB 0.482 38.956 38.487 -0.022 0.000 1.514 2 N HN 0.640 nan 8.380 nan 0.000 0.523 3 I N -0.346 120.183 120.570 -0.068 0.000 2.194 3 I HA -0.084 4.085 4.170 -0.001 0.000 0.246 3 I C 1.106 177.066 176.117 -0.262 0.000 1.093 3 I CA 1.505 62.694 61.300 -0.185 0.000 1.355 3 I CB -0.561 37.265 38.000 -0.290 0.000 1.046 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.882 120.770 119.950 -0.103 0.000 2.146 4 F HA -0.139 4.387 4.527 -0.001 0.000 0.298 4 F C 2.505 178.366 175.800 0.101 0.000 1.096 4 F CA 1.729 59.722 58.000 -0.011 0.000 1.275 4 F CB -0.740 38.219 39.000 -0.069 0.000 1.008 4 F HN 0.125 nan 8.300 nan 0.000 0.480 5 E N -0.185 120.087 120.200 0.120 0.000 2.072 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 5 E C 2.218 178.764 176.600 -0.091 0.000 0.985 5 E CA 1.247 57.639 56.400 -0.012 0.000 0.801 5 E CB -0.266 29.342 29.700 -0.152 0.000 0.750 5 E HN 0.400 nan 8.360 nan 0.000 0.452 6 M N 0.662 120.134 119.600 -0.213 0.000 2.067 6 M HA -0.194 4.286 4.480 -0.001 0.000 0.260 6 M C 2.103 178.340 176.300 -0.104 0.000 1.069 6 M CA 1.564 56.676 55.300 -0.312 0.000 1.117 6 M CB -0.007 32.397 32.600 -0.326 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.362 120.823 121.223 -0.064 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 7 L C 2.590 179.426 176.870 -0.058 0.000 1.094 7 L CA 1.042 55.840 54.840 -0.070 0.000 0.763 7 L CB -0.561 41.390 42.059 -0.180 0.000 0.908 7 L HN 0.347 nan 8.230 nan 0.000 0.437 8 R N 0.735 121.232 120.500 -0.005 0.000 2.120 8 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 8 R C 2.039 178.316 176.300 -0.038 0.000 1.123 8 R CA 1.495 57.534 56.100 -0.101 0.000 0.975 8 R CB -0.350 29.928 30.300 -0.037 0.000 0.866 8 R HN 0.261 nan 8.270 nan 0.000 0.446 9 I N 0.438 121.024 120.570 0.027 0.000 2.286 9 I HA -0.217 3.953 4.170 -0.001 0.000 0.245 9 I C 1.419 177.591 176.117 0.092 0.000 1.104 9 I CA 1.397 62.745 61.300 0.078 0.000 1.397 9 I CB -0.217 37.888 38.000 0.175 0.000 1.072 9 I HN 0.182 nan 8.210 nan 0.000 0.417 10 D N 0.386 120.862 120.400 0.127 0.000 2.178 10 D HA -0.128 4.512 4.640 -0.001 0.000 0.202 10 D C 2.031 178.385 176.300 0.090 0.000 0.974 10 D CA 1.056 55.135 54.000 0.131 0.000 0.841 10 D CB -0.020 40.889 40.800 0.182 0.000 0.953 10 D HN 0.344 nan 8.370 nan 0.000 0.478 11 E N -0.126 120.104 120.200 0.049 0.000 2.389 11 E HA 0.233 4.583 4.350 -0.001 0.000 0.199 11 E C 1.348 177.961 176.600 0.022 0.000 0.978 11 E CA 0.460 56.901 56.400 0.069 0.000 0.912 11 E CB 0.800 30.545 29.700 0.076 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.651 110.432 108.800 -0.030 0.000 2.782 12 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.228 12 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.228 12 G C -0.962 173.886 174.900 -0.086 0.000 1.372 12 G CA -0.137 44.926 45.100 -0.062 0.000 0.862 12 G HN 0.186 nan 8.290 nan 0.000 0.547 13 L N -0.336 120.831 121.223 -0.094 0.000 2.476 13 L HA 0.881 5.220 4.340 -0.001 0.000 0.269 13 L C -0.210 176.610 176.870 -0.083 0.000 0.965 13 L CA -0.713 54.082 54.840 -0.075 0.000 0.845 13 L CB 1.798 43.813 42.059 -0.072 0.000 1.259 13 L HN 0.810 nan 8.230 nan 0.000 0.403 14 R N 5.376 125.848 120.500 -0.045 0.000 2.532 14 R HA 0.494 4.833 4.340 -0.001 0.000 0.297 14 R C 0.009 176.355 176.300 0.077 0.000 0.984 14 R CA -0.680 55.387 56.100 -0.054 0.000 0.884 14 R CB 1.891 32.015 30.300 -0.294 0.000 1.182 14 R HN 0.739 nan 8.270 nan 0.000 0.442 15 L N 1.539 122.792 121.223 0.051 0.000 2.592 15 L HA 0.153 4.492 4.340 -0.001 0.000 0.227 15 L C 0.432 177.353 176.870 0.085 0.000 1.127 15 L CA 0.415 55.294 54.840 0.065 0.000 0.884 15 L CB -0.150 41.930 42.059 0.034 0.000 1.065 15 L HN 0.350 nan 8.230 nan 0.000 0.457 16 K N 0.776 121.246 120.400 0.116 0.000 2.316 16 K HA 0.426 4.745 4.320 -0.001 0.000 0.251 16 K C -0.319 176.413 176.600 0.220 0.000 0.934 16 K CA -0.558 55.804 56.287 0.125 0.000 0.802 16 K CB 1.386 33.938 32.500 0.088 0.000 1.171 16 K HN -0.099 nan 8.250 nan 0.000 0.426 17 I N 5.142 125.811 120.570 0.165 0.000 2.919 17 I HA -0.057 4.112 4.170 -0.001 0.000 0.303 17 I C -0.183 176.112 176.117 0.296 0.000 1.221 17 I CA 0.689 62.094 61.300 0.174 0.000 1.444 17 I CB -0.330 37.704 38.000 0.056 0.000 1.331 17 I HN 0.701 nan 8.210 nan 0.000 0.572 18 Y N 4.353 124.760 120.300 0.178 0.000 2.677 18 Y HA 0.644 5.193 4.550 -0.001 0.000 0.334 18 Y C -1.190 174.813 175.900 0.170 0.000 1.154 18 Y CA -1.644 56.552 58.100 0.160 0.000 1.070 18 Y CB 0.927 39.443 38.460 0.094 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.475 19 K N 2.137 122.634 120.400 0.161 0.000 2.159 19 K HA 0.229 4.548 4.320 -0.001 0.000 0.266 19 K C -0.837 175.806 176.600 0.072 0.000 0.975 19 K CA -0.812 55.443 56.287 -0.052 0.000 0.865 19 K CB 1.148 33.574 32.500 -0.123 0.000 1.087 19 K HN 0.833 nan 8.250 nan 0.000 0.446 20 D N 0.571 120.941 120.400 -0.049 0.000 2.376 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.268 20 D C 1.170 177.491 176.300 0.034 0.000 1.252 20 D CA -0.136 53.914 54.000 0.084 0.000 1.041 20 D CB -0.161 40.680 40.800 0.068 0.000 1.109 20 D HN 0.561 nan 8.370 nan 0.000 0.552 21 T N -3.118 111.467 114.554 0.052 0.000 2.929 21 T HA -0.120 4.229 4.350 -0.001 0.000 0.271 21 T C 1.039 175.695 174.700 -0.073 0.000 1.085 21 T CA 0.873 62.979 62.100 0.009 0.000 1.125 21 T CB -0.247 68.647 68.868 0.044 0.000 0.874 21 T HN 0.405 nan 8.240 nan 0.000 0.494 22 E N 0.947 121.055 120.200 -0.153 0.000 2.479 22 E HA 0.260 4.609 4.350 -0.001 0.000 0.193 22 E C 1.543 177.762 176.600 -0.636 0.000 1.049 22 E CA 0.499 56.685 56.400 -0.357 0.000 0.870 22 E CB 0.156 29.628 29.700 -0.379 0.000 0.944 22 E HN 0.735 nan 8.360 nan 0.000 0.492 23 G N 1.304 109.834 108.800 -0.449 0.000 2.132 23 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.234 23 G C -0.369 174.240 174.900 -0.485 0.000 0.989 23 G CA -0.131 44.718 45.100 -0.419 0.000 0.676 23 G HN 0.133 nan 8.290 nan 0.000 0.522 24 Y N -0.245 119.932 120.300 -0.204 0.000 2.323 24 Y HA 0.622 5.171 4.550 -0.001 0.000 0.331 24 Y C 0.719 176.454 175.900 -0.275 0.000 1.092 24 Y CA -2.147 55.805 58.100 -0.247 0.000 1.150 24 Y CB 0.510 38.890 38.460 -0.133 0.000 1.200 24 Y HN 0.167 nan 8.280 nan 0.000 0.472 25 Y N 1.702 122.048 120.300 0.077 0.000 2.729 25 Y HA 0.209 4.758 4.550 -0.001 0.000 0.331 25 Y C 0.744 176.553 175.900 -0.151 0.000 1.208 25 Y CA 0.306 58.370 58.100 -0.060 0.000 1.521 25 Y CB -0.052 38.395 38.460 -0.020 0.000 1.233 25 Y HN 0.518 nan 8.280 nan 0.000 0.539 26 T N 4.399 118.832 114.554 -0.201 0.000 2.841 26 T HA 0.743 5.092 4.350 -0.001 0.000 0.296 26 T C -1.228 173.263 174.700 -0.349 0.000 1.166 26 T CA -0.726 61.168 62.100 -0.344 0.000 1.007 26 T CB 2.149 70.623 68.868 -0.657 0.000 1.253 26 T HN 0.500 nan 8.240 nan 0.000 0.511 27 I N -0.675 119.883 120.570 -0.019 0.000 3.066 27 I HA 0.576 4.745 4.170 -0.001 0.000 0.307 27 I C 0.484 176.795 176.117 0.324 0.000 1.366 27 I CA 0.405 61.841 61.300 0.228 0.000 0.972 27 I CB 1.590 39.689 38.000 0.164 0.000 1.307 27 I HN 0.929 nan 8.210 nan 0.000 0.470 28 G N 4.209 113.185 108.800 0.292 0.000 2.556 28 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.283 28 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.283 28 G C -0.075 174.927 174.900 0.170 0.000 1.177 28 G CA 0.300 45.512 45.100 0.186 0.000 0.978 28 G HN 0.784 nan 8.290 nan 0.000 0.554 29 I N 2.734 123.367 120.570 0.106 0.000 2.325 29 I HA 0.461 4.630 4.170 -0.001 0.000 0.285 29 I C 1.439 177.696 176.117 0.234 0.000 1.128 29 I CA 0.741 62.029 61.300 -0.020 0.000 1.261 29 I CB 0.023 37.694 38.000 -0.549 0.000 1.529 29 I HN 1.795 nan 8.210 nan 0.000 0.557 30 G N 2.617 111.612 108.800 0.326 0.000 2.198 30 G HA2 -0.340 3.620 3.960 -0.001 0.000 0.260 30 G HA3 -0.340 3.620 3.960 -0.001 0.000 0.260 30 G C 0.117 175.174 174.900 0.261 0.000 1.025 30 G CA 0.001 45.325 45.100 0.373 0.000 0.769 30 G HN 0.745 nan 8.290 nan 0.000 0.507 31 H N -0.342 118.819 119.070 0.152 0.000 2.846 31 H HA 0.539 5.095 4.556 -0.001 0.000 0.278 31 H C 0.647 175.971 175.328 -0.006 0.000 1.117 31 H CA -0.826 55.255 56.048 0.054 0.000 1.406 31 H CB 0.481 30.297 29.762 0.090 0.000 1.445 31 H HN 0.381 nan 8.280 nan 0.000 0.469 32 L N 5.562 126.529 121.223 -0.427 0.000 2.455 32 L HA 0.073 4.412 4.340 -0.001 0.000 0.272 32 L C -0.173 176.510 176.870 -0.313 0.000 1.174 32 L CA 0.479 55.146 54.840 -0.288 0.000 0.869 32 L CB 0.307 42.213 42.059 -0.254 0.000 1.130 32 L HN 0.877 nan 8.230 nan 0.000 0.474 33 L N 2.967 124.130 121.223 -0.100 0.000 2.269 33 L HA 0.270 4.609 4.340 -0.001 0.000 0.200 33 L C 0.720 177.570 176.870 -0.033 0.000 1.069 33 L CA 0.719 55.552 54.840 -0.011 0.000 0.804 33 L CB 0.066 42.168 42.059 0.071 0.000 0.987 33 L HN 0.808 nan 8.230 nan 0.000 0.468 34 T N -1.794 112.745 114.554 -0.025 0.000 2.907 34 T HA 0.173 4.522 4.350 -0.001 0.000 0.344 34 T C -0.515 174.120 174.700 -0.108 0.000 1.675 34 T CA -0.653 61.415 62.100 -0.054 0.000 1.076 34 T CB 1.348 70.228 68.868 0.021 0.000 1.483 34 T HN 0.004 nan 8.240 nan 0.000 0.487 35 K N 1.197 121.441 120.400 -0.260 0.000 2.404 35 K HA 0.178 4.497 4.320 -0.001 0.000 0.194 35 K C 0.963 177.518 176.600 -0.076 0.000 1.023 35 K CA -0.049 55.952 56.287 -0.476 0.000 1.094 35 K CB 0.333 32.429 32.500 -0.674 0.000 0.841 35 K HN 0.497 nan 8.250 nan 0.000 0.523 36 S N 2.016 117.724 115.700 0.015 0.000 2.564 36 S HA 0.130 4.600 4.470 -0.001 0.000 0.278 36 S C -1.740 172.975 174.600 0.190 0.000 1.333 36 S CA -1.328 56.923 58.200 0.086 0.000 1.048 36 S CB 0.862 64.099 63.200 0.062 0.000 0.900 36 S HN -0.082 nan 8.310 nan 0.000 0.505 37 P HA 0.080 nan 4.420 nan 0.000 0.237 37 P C 0.167 177.659 177.300 0.319 0.000 1.178 37 P CA 0.268 63.480 63.100 0.187 0.000 0.766 37 P CB -0.059 31.705 31.700 0.108 0.000 0.876 38 S N 0.352 116.201 115.700 0.249 0.000 2.465 38 S HA 0.178 4.647 4.470 -0.001 0.000 0.279 38 S C 1.080 175.693 174.600 0.021 0.000 1.201 38 S CA -0.673 57.616 58.200 0.149 0.000 1.053 38 S CB 0.004 63.240 63.200 0.061 0.000 0.953 38 S HN -0.116 nan 8.310 nan 0.000 0.488 39 L N 6.213 127.365 121.223 -0.118 0.000 2.191 39 L HA -0.016 4.323 4.340 -0.001 0.000 0.212 39 L C 1.787 178.482 176.870 -0.292 0.000 1.103 39 L CA 1.779 56.328 54.840 -0.484 0.000 0.769 39 L CB -0.471 41.387 42.059 -0.335 0.000 0.908 39 L HN 0.674 nan 8.230 nan 0.000 0.438 40 N N -0.077 118.542 118.700 -0.136 0.000 2.250 40 N HA -0.061 4.678 4.740 -0.001 0.000 0.181 40 N C 1.839 177.303 175.510 -0.077 0.000 1.017 40 N CA 1.244 54.239 53.050 -0.092 0.000 0.866 40 N CB -0.222 38.237 38.487 -0.047 0.000 0.985 40 N HN 0.482 nan 8.380 nan 0.000 0.429 41 A N 1.482 124.268 122.820 -0.056 0.000 1.940 41 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 41 A C 2.408 179.965 177.584 -0.046 0.000 1.176 41 A CA 1.827 53.846 52.037 -0.029 0.000 0.631 41 A CB -0.636 18.367 19.000 0.005 0.000 0.814 41 A HN 0.324 nan 8.150 nan 0.000 0.446 42 A N -0.329 122.427 122.820 -0.105 0.000 1.898 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 42 A C 2.104 179.630 177.584 -0.097 0.000 1.181 42 A CA 1.802 53.769 52.037 -0.116 0.000 0.620 42 A CB -0.393 18.405 19.000 -0.335 0.000 0.819 42 A HN 0.522 nan 8.150 nan 0.000 0.442 43 K N -0.371 119.954 120.400 -0.125 0.000 2.148 43 K HA -0.089 4.230 4.320 -0.001 0.000 0.204 43 K C 2.420 178.995 176.600 -0.041 0.000 1.050 43 K CA 1.241 57.481 56.287 -0.077 0.000 0.942 43 K CB -0.138 32.314 32.500 -0.080 0.000 0.724 43 K HN 0.478 nan 8.250 nan 0.000 0.446 44 S N 0.898 116.575 115.700 -0.038 0.000 2.355 44 S HA -0.141 4.328 4.470 -0.001 0.000 0.222 44 S C 1.802 176.397 174.600 -0.009 0.000 1.031 44 S CA 1.100 59.287 58.200 -0.021 0.000 0.993 44 S CB -0.070 63.118 63.200 -0.020 0.000 0.859 44 S HN 0.182 nan 8.310 nan 0.000 0.453 45 E N 0.926 121.123 120.200 -0.005 0.000 2.077 45 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 45 E C 2.088 178.704 176.600 0.026 0.000 0.989 45 E CA 0.923 57.332 56.400 0.015 0.000 0.800 45 E CB -0.659 29.055 29.700 0.023 0.000 0.746 45 E HN 0.483 nan 8.360 nan 0.000 0.452 46 L N 1.885 123.119 121.223 0.018 0.000 2.017 46 L HA -0.176 4.164 4.340 -0.001 0.000 0.208 46 L C 1.546 178.419 176.870 0.004 0.000 1.073 46 L CA 1.941 56.793 54.840 0.019 0.000 0.745 46 L CB -0.529 41.536 42.059 0.011 0.000 0.894 46 L HN -0.081 nan 8.230 nan 0.000 0.432 47 D N -0.433 119.965 120.400 -0.002 0.000 2.144 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.200 47 D C 2.133 178.432 176.300 -0.003 0.000 0.978 47 D CA 1.319 55.316 54.000 -0.004 0.000 0.833 47 D CB -0.059 40.737 40.800 -0.007 0.000 0.961 47 D HN 0.417 nan 8.370 nan 0.000 0.470 48 K N 0.672 121.073 120.400 0.001 0.000 2.097 48 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 48 K C 1.897 178.499 176.600 0.004 0.000 1.049 48 K CA 1.281 57.570 56.287 0.004 0.000 0.933 48 K CB 0.023 32.528 32.500 0.007 0.000 0.717 48 K HN 0.023 nan 8.250 nan 0.000 0.442 49 A N 0.863 123.686 122.820 0.004 0.000 1.929 49 A HA -0.035 4.284 4.320 -0.001 0.000 0.216 49 A C 1.917 179.483 177.584 -0.030 0.000 1.176 49 A CA 0.934 52.964 52.037 -0.012 0.000 0.628 49 A CB -0.224 18.762 19.000 -0.023 0.000 0.816 49 A HN 0.282 nan 8.150 nan 0.000 0.444 50 I N -1.310 119.245 120.570 -0.025 0.000 2.852 50 I HA 0.096 4.266 4.170 -0.001 0.000 0.264 50 I C 1.801 177.911 176.117 -0.012 0.000 1.179 50 I CA 1.402 62.688 61.300 -0.022 0.000 1.480 50 I CB -1.490 36.500 38.000 -0.016 0.000 1.111 50 I HN 0.517 nan 8.210 nan 0.000 0.441 51 G N 2.726 111.521 108.800 -0.008 0.000 2.132 51 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.228 51 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.228 51 G C 0.356 175.254 174.900 -0.004 0.000 1.000 51 G CA 0.406 45.503 45.100 -0.005 0.000 0.693 51 G HN 0.604 nan 8.290 nan 0.000 0.515 52 R N -1.879 118.618 120.500 -0.005 0.000 2.728 52 R HA 0.465 4.805 4.340 -0.001 0.000 0.274 52 R C -1.242 175.055 176.300 -0.004 0.000 1.030 52 R CA -0.919 55.178 56.100 -0.004 0.000 0.876 52 R CB 0.153 30.451 30.300 -0.003 0.000 1.259 52 R HN 0.020 nan 8.270 nan 0.000 0.468 53 N N 0.748 119.446 118.700 -0.004 0.000 2.402 53 N HA 0.042 4.781 4.740 -0.001 0.000 0.259 53 N C 0.680 176.188 175.510 -0.004 0.000 1.167 53 N CA 0.345 53.392 53.050 -0.005 0.000 0.949 53 N CB 1.199 39.684 38.487 -0.004 0.000 1.212 53 N HN 0.655 nan 8.380 nan 0.000 0.493 54 T N -0.004 114.547 114.554 -0.004 0.000 3.051 54 T HA 0.028 4.377 4.350 -0.001 0.000 0.255 54 T C 0.939 175.638 174.700 -0.001 0.000 1.085 54 T CA 0.063 62.162 62.100 -0.001 0.000 1.109 54 T CB -0.104 68.765 68.868 0.001 0.000 0.921 54 T HN 0.515 nan 8.240 nan 0.000 0.488 55 N N 0.964 119.660 118.700 -0.006 0.000 2.741 55 N HA -0.168 4.571 4.740 -0.001 0.000 0.250 55 N C 0.971 176.477 175.510 -0.006 0.000 1.115 55 N CA 1.482 54.527 53.050 -0.008 0.000 0.724 55 N CB -1.582 36.903 38.487 -0.004 0.000 1.090 55 N HN 1.170 nan 8.380 nan 0.000 0.558 56 G N -3.172 105.624 108.800 -0.007 0.000 2.176 56 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.253 56 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.253 56 G C -0.095 174.818 174.900 0.023 0.000 0.979 56 G CA 0.377 45.477 45.100 -0.001 0.000 0.641 56 G HN 0.910 nan 8.290 nan 0.000 0.530 57 V N 1.792 121.718 119.914 0.020 0.000 2.735 57 V HA 0.819 4.939 4.120 -0.001 0.000 0.310 57 V C 0.403 176.511 176.094 0.024 0.000 1.061 57 V CA -0.380 61.937 62.300 0.028 0.000 0.913 57 V CB 1.975 33.811 31.823 0.022 0.000 1.005 57 V HN 0.790 nan 8.190 nan 0.000 0.428 58 I N 0.574 121.162 120.570 0.030 0.000 3.145 58 I HA 0.886 5.055 4.170 -0.001 0.000 0.313 58 I C 0.126 176.257 176.117 0.022 0.000 1.122 58 I CA -0.619 60.695 61.300 0.023 0.000 0.987 58 I CB 2.563 40.578 38.000 0.025 0.000 1.236 58 I HN 0.665 nan 8.210 nan 0.000 0.453 59 T N -0.825 113.739 114.554 0.017 0.000 2.881 59 T HA 0.339 4.688 4.350 -0.001 0.000 0.278 59 T C 0.742 175.453 174.700 0.019 0.000 0.982 59 T CA -0.463 61.646 62.100 0.015 0.000 0.989 59 T CB 1.798 70.672 68.868 0.010 0.000 1.058 59 T HN 0.880 nan 8.240 nan 0.000 0.529 60 K N 0.049 120.458 120.400 0.016 0.000 2.063 60 K HA -0.154 4.166 4.320 -0.001 0.000 0.208 60 K C 1.546 178.160 176.600 0.025 0.000 1.048 60 K CA 1.809 58.106 56.287 0.018 0.000 0.928 60 K CB -0.318 32.188 32.500 0.010 0.000 0.713 60 K HN 0.601 nan 8.250 nan 0.000 0.442 61 D N 0.486 120.897 120.400 0.019 0.000 2.117 61 D HA -0.143 4.496 4.640 -0.001 0.000 0.197 61 D C 1.649 177.966 176.300 0.027 0.000 0.987 61 D CA 1.192 55.204 54.000 0.020 0.000 0.829 61 D CB -0.029 40.777 40.800 0.010 0.000 0.961 61 D HN 0.334 nan 8.370 nan 0.000 0.460 62 E N 0.320 120.533 120.200 0.021 0.000 2.077 62 E HA -0.124 4.226 4.350 -0.001 0.000 0.193 62 E C 2.081 178.700 176.600 0.030 0.000 0.989 62 E CA 0.962 57.373 56.400 0.017 0.000 0.800 62 E CB -0.043 29.662 29.700 0.009 0.000 0.746 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.236 124.081 122.820 0.043 0.000 1.883 63 A HA -0.264 4.055 4.320 -0.001 0.000 0.217 63 A C 1.947 179.605 177.584 0.124 0.000 1.186 63 A CA 1.712 53.788 52.037 0.066 0.000 0.624 63 A CB -0.470 18.562 19.000 0.054 0.000 0.822 63 A HN 0.151 nan 8.150 nan 0.000 0.444 64 E N -0.803 119.470 120.200 0.122 0.000 2.204 64 E HA -0.167 4.182 4.350 -0.001 0.000 0.194 64 E C 2.022 178.737 176.600 0.190 0.000 0.989 64 E CA 1.328 57.847 56.400 0.199 0.000 0.824 64 E CB -0.038 29.737 29.700 0.126 0.000 0.756 64 E HN 0.673 nan 8.360 nan 0.000 0.477 65 K N 0.533 120.998 120.400 0.108 0.000 2.062 65 K HA -0.086 4.234 4.320 -0.001 0.000 0.205 65 K C 1.884 178.546 176.600 0.102 0.000 1.051 65 K CA 0.735 57.069 56.287 0.080 0.000 0.941 65 K CB 0.037 32.559 32.500 0.035 0.000 0.719 65 K HN 0.067 nan 8.250 nan 0.000 0.440 66 L N 0.277 121.552 121.223 0.088 0.000 2.083 66 L HA -0.162 4.178 4.340 -0.001 0.000 0.209 66 L C 2.369 179.396 176.870 0.262 0.000 1.083 66 L CA 0.912 55.785 54.840 0.054 0.000 0.752 66 L CB -0.542 41.442 42.059 -0.125 0.000 0.899 66 L HN 0.215 nan 8.230 nan 0.000 0.433 67 F N 1.469 121.516 119.950 0.162 0.000 2.095 67 F HA -0.235 4.291 4.527 -0.001 0.000 0.298 67 F C 2.492 178.489 175.800 0.329 0.000 1.104 67 F CA 1.519 59.690 58.000 0.284 0.000 1.232 67 F CB -0.633 38.520 39.000 0.254 0.000 0.987 67 F HN 0.125 nan 8.300 nan 0.000 0.475 68 N N 0.364 119.200 118.700 0.227 0.000 2.104 68 N HA -0.211 4.528 4.740 -0.001 0.000 0.190 68 N C 1.856 177.447 175.510 0.135 0.000 1.024 68 N CA 1.665 54.800 53.050 0.143 0.000 0.853 68 N CB -0.444 38.079 38.487 0.061 0.000 1.008 68 N HN 0.541 nan 8.380 nan 0.000 0.424 69 Q N 0.416 120.296 119.800 0.133 0.000 2.084 69 Q HA -0.116 4.223 4.340 -0.001 0.000 0.202 69 Q C 1.166 177.241 176.000 0.125 0.000 0.978 69 Q CA 1.075 56.942 55.803 0.106 0.000 0.844 69 Q CB 0.011 28.802 28.738 0.089 0.000 0.898 69 Q HN 0.306 nan 8.270 nan 0.000 0.426 70 D N -0.155 120.366 120.400 0.202 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 70 D C 1.953 178.384 176.300 0.219 0.000 0.978 70 D CA 0.809 54.930 54.000 0.203 0.000 0.833 70 D CB -0.062 40.918 40.800 0.300 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.993 121.024 119.914 0.196 0.000 2.307 71 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 71 V C 2.134 178.227 176.094 -0.003 0.000 1.045 71 V CA 1.696 64.007 62.300 0.018 0.000 1.024 71 V CB -0.438 31.130 31.823 -0.425 0.000 0.651 71 V HN 0.076 nan 8.190 nan 0.000 0.449 72 D N 0.427 120.844 120.400 0.028 0.000 2.106 72 D HA -0.200 4.439 4.640 -0.001 0.000 0.191 72 D C 2.139 178.444 176.300 0.008 0.000 0.997 72 D CA 1.880 55.895 54.000 0.025 0.000 0.834 72 D CB -0.211 40.617 40.800 0.048 0.000 0.956 72 D HN 0.369 nan 8.370 nan 0.000 0.448 73 A N 0.425 123.258 122.820 0.021 0.000 1.902 73 A HA 0.001 4.320 4.320 -0.001 0.000 0.217 73 A C 2.385 179.957 177.584 -0.021 0.000 1.181 73 A CA 2.506 54.543 52.037 -0.001 0.000 0.623 73 A CB -1.100 17.902 19.000 0.003 0.000 0.818 73 A HN 0.323 nan 8.150 nan 0.000 0.443 74 A N -0.461 122.358 122.820 -0.002 0.000 1.883 74 A HA -0.059 4.260 4.320 -0.001 0.000 0.217 74 A C 2.252 179.792 177.584 -0.074 0.000 1.186 74 A CA 2.022 54.051 52.037 -0.013 0.000 0.624 74 A CB -1.082 17.966 19.000 0.080 0.000 0.822 74 A HN 0.449 nan 8.150 nan 0.000 0.444 75 V N 0.215 120.078 119.914 -0.086 0.000 2.295 75 V HA -0.251 3.869 4.120 -0.001 0.000 0.246 75 V C 2.702 178.695 176.094 -0.168 0.000 1.049 75 V CA 2.060 64.261 62.300 -0.166 0.000 1.024 75 V CB -0.867 30.889 31.823 -0.111 0.000 0.648 75 V HN 0.457 nan 8.190 nan 0.000 0.447 76 R N 0.492 120.937 120.500 -0.092 0.000 2.105 76 R HA -0.125 4.215 4.340 -0.001 0.000 0.239 76 R C 2.446 178.695 176.300 -0.084 0.000 1.135 76 R CA 1.563 57.619 56.100 -0.074 0.000 0.967 76 R CB -1.262 29.015 30.300 -0.038 0.000 0.861 76 R HN 0.601 nan 8.270 nan 0.000 0.442 77 G N 0.980 109.729 108.800 -0.084 0.000 2.418 77 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.217 77 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.217 77 G C 1.625 176.464 174.900 -0.102 0.000 1.158 77 G CA 0.416 45.469 45.100 -0.078 0.000 0.771 77 G HN 0.217 nan 8.290 nan 0.000 0.545 78 I N 0.507 120.981 120.570 -0.160 0.000 2.179 78 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 78 I C 2.646 178.656 176.117 -0.178 0.000 1.088 78 I CA 0.803 61.978 61.300 -0.208 0.000 1.357 78 I CB -0.157 37.588 38.000 -0.425 0.000 1.051 78 I HN 0.122 nan 8.210 nan 0.000 0.409 79 L N -0.031 121.077 121.223 -0.192 0.000 2.191 79 L HA -0.170 4.170 4.340 -0.001 0.000 0.212 79 L C 2.411 179.249 176.870 -0.053 0.000 1.103 79 L CA 1.181 55.956 54.840 -0.107 0.000 0.769 79 L CB -0.616 41.393 42.059 -0.082 0.000 0.908 79 L HN 0.211 nan 8.230 nan 0.000 0.438 80 R N -0.375 120.092 120.500 -0.055 0.000 2.276 80 R HA 0.032 4.371 4.340 -0.001 0.000 0.196 80 R C 0.673 176.956 176.300 -0.027 0.000 0.961 80 R CA -0.071 56.009 56.100 -0.033 0.000 1.024 80 R CB -0.145 30.135 30.300 -0.033 0.000 0.940 80 R HN 0.227 nan 8.270 nan 0.000 0.480 81 N N 0.931 119.610 118.700 -0.035 0.000 2.414 81 N HA 0.089 4.828 4.740 -0.001 0.000 0.256 81 N C 0.487 175.992 175.510 -0.008 0.000 1.029 81 N CA 0.039 53.076 53.050 -0.022 0.000 0.948 81 N CB 1.654 40.124 38.487 -0.028 0.000 1.102 81 N HN 0.023 nan 8.380 nan 0.000 0.496 82 A N 4.350 127.169 122.820 -0.002 0.000 2.024 82 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 82 A C 1.926 179.517 177.584 0.011 0.000 1.164 82 A CA 1.470 53.511 52.037 0.006 0.000 0.643 82 A CB -0.053 18.949 19.000 0.004 0.000 0.806 82 A HN 0.650 nan 8.150 nan 0.000 0.451 83 K N -0.646 119.759 120.400 0.010 0.000 2.186 83 K HA 0.239 4.558 4.320 -0.001 0.000 0.202 83 K C 1.688 178.302 176.600 0.024 0.000 1.052 83 K CA 0.747 57.043 56.287 0.015 0.000 0.965 83 K CB -0.199 32.310 32.500 0.014 0.000 0.746 83 K HN 0.512 nan 8.250 nan 0.000 0.457 84 L N -0.029 121.206 121.223 0.020 0.000 2.168 84 L HA 0.050 4.390 4.340 -0.001 0.000 0.203 84 L C 2.306 179.219 176.870 0.071 0.000 1.078 84 L CA 0.657 55.518 54.840 0.034 0.000 0.780 84 L CB -0.338 41.721 42.059 0.000 0.000 0.939 84 L HN 0.078 nan 8.230 nan 0.000 0.451 85 K N 0.702 121.131 120.400 0.049 0.000 2.059 85 K HA -0.200 4.119 4.320 -0.001 0.000 0.212 85 K C -0.508 176.170 176.600 0.130 0.000 1.050 85 K CA 1.926 58.265 56.287 0.086 0.000 0.927 85 K CB -0.852 31.675 32.500 0.045 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.447 86 P HA -0.132 nan 4.420 nan 0.000 0.215 86 P C 1.533 178.884 177.300 0.085 0.000 1.153 86 P CA 1.109 64.253 63.100 0.072 0.000 0.853 86 P CB -0.051 31.675 31.700 0.044 0.000 0.788 87 V N -1.102 118.869 119.914 0.096 0.000 2.307 87 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 87 V C 2.514 178.692 176.094 0.139 0.000 1.045 87 V CA 1.722 64.082 62.300 0.099 0.000 1.024 87 V CB -1.637 30.237 31.823 0.085 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.639 121.969 120.300 0.051 0.000 2.128 88 Y HA -0.275 4.273 4.550 -0.003 0.000 0.284 88 Y C 2.303 178.236 175.900 0.055 0.000 1.154 88 Y CA 2.155 60.290 58.100 0.059 0.000 1.149 88 Y CB -0.339 38.145 38.460 0.039 0.000 0.976 88 Y HN 0.292 nan 8.280 nan 0.000 0.505 89 D N -0.840 119.635 120.400 0.126 0.000 2.264 89 D HA -0.137 4.502 4.640 -0.001 0.000 0.208 89 D C 2.351 178.645 176.300 -0.011 0.000 0.966 89 D CA 1.393 55.415 54.000 0.036 0.000 0.864 89 D CB -0.342 40.511 40.800 0.089 0.000 0.933 89 D HN 0.501 nan 8.370 nan 0.000 0.499 90 S N -0.643 115.067 115.700 0.016 0.000 2.489 90 S HA 0.011 4.481 4.470 -0.001 0.000 0.228 90 S C 1.018 175.642 174.600 0.040 0.000 0.995 90 S CA -0.084 58.134 58.200 0.029 0.000 0.934 90 S CB -0.158 63.069 63.200 0.044 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.953 124.170 121.223 -0.009 0.000 2.439 91 L HA 0.355 4.694 4.340 -0.001 0.000 0.261 91 L C 0.643 177.469 176.870 -0.075 0.000 1.153 91 L CA -0.886 53.957 54.840 0.005 0.000 0.808 91 L CB 0.400 42.431 42.059 -0.047 0.000 1.126 91 L HN 0.385 nan 8.230 nan 0.000 0.460 92 D N 0.995 121.358 120.400 -0.061 0.000 2.398 92 D HA 0.103 4.742 4.640 -0.001 0.000 0.247 92 D C 0.765 176.973 176.300 -0.153 0.000 1.227 92 D CA -0.143 53.800 54.000 -0.096 0.000 0.980 92 D CB 1.355 42.096 40.800 -0.098 0.000 1.106 92 D HN 0.563 nan 8.370 nan 0.000 0.493 93 A N 0.621 123.368 122.820 -0.122 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.001 0.000 0.218 93 A C 2.385 179.878 177.584 -0.152 0.000 1.181 93 A CA 1.714 53.687 52.037 -0.107 0.000 0.627 93 A CB -0.946 18.035 19.000 -0.032 0.000 0.818 93 A HN 0.443 nan 8.150 nan 0.000 0.445 94 V N -0.073 119.695 119.914 -0.243 0.000 2.307 94 V HA -0.265 3.855 4.120 -0.001 0.000 0.245 94 V C 2.590 178.370 176.094 -0.524 0.000 1.045 94 V CA 2.240 64.247 62.300 -0.489 0.000 1.024 94 V CB -0.859 30.555 31.823 -0.682 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.291 119.964 120.500 -0.409 0.000 2.120 95 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 95 R C 2.517 178.664 176.300 -0.255 0.000 1.123 95 R CA 1.121 57.002 56.100 -0.365 0.000 0.975 95 R CB -0.334 29.842 30.300 -0.208 0.000 0.866 95 R HN 0.472 nan 8.270 nan 0.000 0.446 96 R N 0.330 120.700 120.500 -0.216 0.000 2.096 96 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 96 R C 2.294 178.580 176.300 -0.023 0.000 1.127 96 R CA 1.389 57.392 56.100 -0.162 0.000 0.968 96 R CB -0.301 29.805 30.300 -0.325 0.000 0.861 96 R HN 0.209 nan 8.270 nan 0.000 0.440 97 A N 1.052 123.799 122.820 -0.120 0.000 1.930 97 A HA -0.088 4.231 4.320 -0.001 0.000 0.217 97 A C 2.337 179.824 177.584 -0.161 0.000 1.175 97 A CA 1.557 53.548 52.037 -0.077 0.000 0.627 97 A CB -0.520 18.485 19.000 0.008 0.000 0.815 97 A HN 0.394 nan 8.150 nan 0.000 0.443 98 A N -0.079 122.511 122.820 -0.384 0.000 1.933 98 A HA 0.150 4.469 4.320 -0.001 0.000 0.218 98 A C 2.471 179.867 177.584 -0.312 0.000 1.175 98 A CA 2.028 53.717 52.037 -0.581 0.000 0.628 98 A CB -0.915 17.216 19.000 -1.449 0.000 0.814 98 A HN 1.024 nan 8.150 nan 0.000 0.444 99 A N -0.153 122.631 122.820 -0.060 0.000 1.930 99 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 99 A C 2.093 179.751 177.584 0.123 0.000 1.175 99 A CA 1.445 53.631 52.037 0.247 0.000 0.627 99 A CB -0.555 18.685 19.000 0.401 0.000 0.815 99 A HN 0.495 nan 8.150 nan 0.000 0.443 100 I N -0.073 120.553 120.570 0.094 0.000 2.252 100 I HA -0.244 3.925 4.170 -0.001 0.000 0.245 100 I C 2.494 178.642 176.117 0.051 0.000 1.102 100 I CA 1.222 62.551 61.300 0.049 0.000 1.385 100 I CB -0.430 37.580 38.000 0.016 0.000 1.064 100 I HN 0.398 nan 8.210 nan 0.000 0.414 101 N N 1.377 120.086 118.700 0.015 0.000 2.061 101 N HA -0.219 4.520 4.740 -0.001 0.000 0.193 101 N C 1.957 177.532 175.510 0.109 0.000 1.030 101 N CA 1.876 54.953 53.050 0.045 0.000 0.856 101 N CB -0.122 38.389 38.487 0.040 0.000 1.023 101 N HN 0.283 nan 8.380 nan 0.000 0.424 102 M N -0.121 119.500 119.600 0.035 0.000 2.086 102 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 102 M C 2.242 178.492 176.300 -0.085 0.000 1.067 102 M CA 1.141 56.375 55.300 -0.110 0.000 1.116 102 M CB -0.195 32.217 32.600 -0.314 0.000 1.348 102 M HN -0.043 nan 8.290 nan 0.000 0.407 103 V N -0.263 119.635 119.914 -0.026 0.000 2.427 103 V HA -0.257 3.862 4.120 -0.001 0.000 0.248 103 V C 2.091 178.220 176.094 0.058 0.000 1.051 103 V CA 1.730 64.018 62.300 -0.020 0.000 1.048 103 V CB -0.713 31.095 31.823 -0.025 0.000 0.666 103 V HN 0.375 nan 8.190 nan 0.000 0.456 104 F N 0.705 120.637 119.950 -0.030 0.000 2.134 104 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 104 F C 2.551 178.369 175.800 0.030 0.000 1.097 104 F CA 2.347 60.353 58.000 0.010 0.000 1.264 104 F CB -0.173 38.854 39.000 0.044 0.000 1.001 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 Q N 0.221 120.222 119.800 0.335 0.000 2.083 105 Q HA -0.178 4.161 4.340 -0.001 0.000 0.198 105 Q C 1.805 177.861 176.000 0.094 0.000 0.969 105 Q CA 1.994 57.947 55.803 0.250 0.000 0.838 105 Q CB -0.085 28.817 28.738 0.274 0.000 0.900 105 Q HN 0.631 nan 8.270 nan 0.000 0.436 106 M N -2.443 117.167 119.600 0.017 0.000 2.347 106 M HA 0.436 4.915 4.480 -0.001 0.000 0.324 106 M C 0.301 176.580 176.300 -0.034 0.000 1.028 106 M CA 0.268 55.565 55.300 -0.006 0.000 0.988 106 M CB 1.457 34.036 32.600 -0.035 0.000 1.528 106 M HN 0.106 nan 8.290 nan 0.000 0.550 107 G N 2.690 111.457 108.800 -0.055 0.000 2.785 107 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.685 107 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.685 107 G C 0.090 174.956 174.900 -0.057 0.000 1.480 107 G CA 0.191 45.253 45.100 -0.063 0.000 0.915 107 G HN 0.845 nan 8.290 nan 0.000 0.576 108 E N -0.713 119.454 120.200 -0.054 0.000 2.204 108 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 108 E C 2.078 178.662 176.600 -0.027 0.000 0.989 108 E CA 2.055 58.427 56.400 -0.047 0.000 0.824 108 E CB -0.290 29.380 29.700 -0.049 0.000 0.756 108 E HN 0.584 nan 8.360 nan 0.000 0.477 109 T N 0.426 114.970 114.554 -0.018 0.000 2.770 109 T HA -0.012 4.337 4.350 -0.001 0.000 0.263 109 T C 1.956 176.673 174.700 0.029 0.000 1.039 109 T CA 0.967 63.069 62.100 0.003 0.000 1.142 109 T CB -0.876 67.993 68.868 0.001 0.000 0.868 109 T HN 0.428 nan 8.240 nan 0.000 0.435 110 G N 2.089 110.906 108.800 0.027 0.000 2.631 110 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.219 110 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.219 110 G C 1.691 176.669 174.900 0.129 0.000 1.214 110 G CA 1.589 46.733 45.100 0.073 0.000 0.785 110 G HN 0.441 nan 8.290 nan 0.000 0.596 111 V N 1.676 121.577 119.914 -0.021 0.000 2.332 111 V HA -0.126 3.994 4.120 -0.001 0.000 0.248 111 V C 3.296 179.426 176.094 0.060 0.000 1.055 111 V CA 2.000 64.222 62.300 -0.130 0.000 1.038 111 V CB -1.102 30.593 31.823 -0.213 0.000 0.651 111 V HN 0.534 nan 8.190 nan 0.000 0.450 112 A N 0.642 123.490 122.820 0.048 0.000 2.178 112 A HA -0.013 4.306 4.320 -0.001 0.000 0.218 112 A C 2.140 179.785 177.584 0.102 0.000 1.157 112 A CA 1.456 53.528 52.037 0.057 0.000 0.689 112 A CB -0.804 18.211 19.000 0.024 0.000 0.787 112 A HN 0.584 nan 8.150 nan 0.000 0.465 113 G N -2.444 106.459 108.800 0.172 0.000 2.985 113 G HA2 0.258 4.217 3.960 -0.001 0.000 0.209 113 G HA3 0.258 4.217 3.960 -0.001 0.000 0.209 113 G C 0.186 175.148 174.900 0.104 0.000 1.165 113 G CA -0.062 45.118 45.100 0.134 0.000 0.776 113 G HN 0.352 nan 8.290 nan 0.000 0.541 114 F N 1.454 121.384 119.950 -0.033 0.000 2.975 114 F HA 0.274 4.800 4.527 -0.003 0.000 0.311 114 F C 1.890 177.668 175.800 -0.037 0.000 1.239 114 F CA -0.566 57.413 58.000 -0.035 0.000 1.282 114 F CB 0.152 39.114 39.000 -0.063 0.000 1.071 114 F HN -0.073 nan 8.300 nan 0.000 0.516 115 T N -0.341 114.262 114.554 0.083 0.000 2.624 115 T HA -0.247 4.102 4.350 -0.001 0.000 0.268 115 T C 2.013 176.728 174.700 0.025 0.000 1.041 115 T CA 1.930 64.055 62.100 0.042 0.000 1.159 115 T CB -0.076 68.799 68.868 0.011 0.000 0.863 115 T HN 0.320 nan 8.240 nan 0.000 0.434 116 N N 1.062 119.766 118.700 0.007 0.000 2.166 116 N HA -0.035 4.704 4.740 -0.001 0.000 0.186 116 N C 2.164 177.679 175.510 0.008 0.000 1.019 116 N CA 1.037 54.085 53.050 -0.003 0.000 0.856 116 N CB -0.560 37.915 38.487 -0.020 0.000 0.993 116 N HN 0.292 nan 8.380 nan 0.000 0.426 117 S N 1.325 117.053 115.700 0.047 0.000 2.368 117 S HA 0.043 4.512 4.470 -0.001 0.000 0.224 117 S C 2.171 176.767 174.600 -0.007 0.000 1.029 117 S CA 0.495 58.722 58.200 0.045 0.000 0.988 117 S CB -0.243 63.049 63.200 0.153 0.000 0.838 117 S HN 0.223 nan 8.310 nan 0.000 0.462 118 L N 1.105 122.338 121.223 0.017 0.000 2.012 118 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 118 L C 2.753 179.612 176.870 -0.018 0.000 1.073 118 L CA 1.527 56.363 54.840 -0.006 0.000 0.748 118 L CB -0.441 41.631 42.059 0.022 0.000 0.891 118 L HN 0.252 nan 8.230 nan 0.000 0.431 119 R N -0.011 120.480 120.500 -0.015 0.000 2.096 119 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 119 R C 2.316 178.581 176.300 -0.058 0.000 1.127 119 R CA 1.477 57.559 56.100 -0.031 0.000 0.968 119 R CB -0.121 30.163 30.300 -0.026 0.000 0.861 119 R HN 0.300 nan 8.270 nan 0.000 0.440 120 M N 0.218 119.783 119.600 -0.059 0.000 2.132 120 M HA -0.141 4.338 4.480 -0.001 0.000 0.263 120 M C 2.172 178.390 176.300 -0.136 0.000 1.065 120 M CA 1.446 56.691 55.300 -0.092 0.000 1.122 120 M CB -0.104 32.460 32.600 -0.061 0.000 1.365 120 M HN 0.180 nan 8.290 nan 0.000 0.411 121 L N -0.270 120.902 121.223 -0.086 0.000 2.056 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.207 121 L C 2.637 179.451 176.870 -0.095 0.000 1.078 121 L CA 1.371 56.189 54.840 -0.037 0.000 0.749 121 L CB -0.640 41.414 42.059 -0.008 0.000 0.901 121 L HN 0.384 nan 8.230 nan 0.000 0.433 122 Q N 0.096 119.857 119.800 -0.064 0.000 2.135 122 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 122 Q C 2.033 177.955 176.000 -0.131 0.000 0.981 122 Q CA 1.617 57.387 55.803 -0.055 0.000 0.856 122 Q CB 0.023 28.745 28.738 -0.027 0.000 0.902 122 Q HN 0.519 nan 8.270 nan 0.000 0.425 123 Q N -0.151 119.540 119.800 -0.182 0.000 2.482 123 Q HA -0.018 4.322 4.340 -0.001 0.000 0.209 123 Q C -0.377 175.385 176.000 -0.396 0.000 0.961 123 Q CA 0.489 56.159 55.803 -0.221 0.000 0.945 123 Q CB 0.350 28.981 28.738 -0.179 0.000 1.012 123 Q HN 0.287 nan 8.270 nan 0.000 0.515 124 K N 0.005 119.992 120.400 -0.688 0.000 3.129 124 K HA -0.196 4.123 4.320 -0.001 0.000 0.273 124 K C -0.583 175.189 176.600 -1.379 0.000 1.123 124 K CA 0.536 55.922 56.287 -1.501 0.000 0.800 124 K CB -1.420 30.479 32.500 -1.002 0.000 1.238 124 K HN 0.226 nan 8.250 nan 0.000 0.492 125 R N 0.504 120.535 120.500 -0.782 0.000 3.657 125 R HA 0.098 4.437 4.340 -0.001 0.000 0.220 125 R C 0.708 176.878 176.300 -0.216 0.000 1.548 125 R CA -0.302 55.548 56.100 -0.417 0.000 1.465 125 R CB -0.235 29.929 30.300 -0.226 0.000 1.330 125 R HN 0.284 nan 8.270 nan 0.000 0.707 126 W N 0.614 121.917 121.300 0.004 0.000 2.335 126 W HA -0.189 4.471 4.660 0.000 0.000 0.311 126 W C 1.260 177.791 176.519 0.021 0.000 1.213 126 W CA 0.457 57.813 57.345 0.018 0.000 1.274 126 W CB -0.081 29.400 29.460 0.034 0.000 1.148 126 W HN 0.359 nan 8.180 nan 0.000 0.498 127 D N 0.225 120.763 120.400 0.230 0.000 2.117 127 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 127 D C 1.787 178.139 176.300 0.087 0.000 0.982 127 D CA 1.512 55.595 54.000 0.139 0.000 0.828 127 D CB -0.454 40.404 40.800 0.097 0.000 0.967 127 D HN 0.270 nan 8.370 nan 0.000 0.464 128 E N 0.310 120.540 120.200 0.051 0.000 2.106 128 E HA -0.071 4.278 4.350 -0.001 0.000 0.192 128 E C 2.071 178.689 176.600 0.031 0.000 0.984 128 E CA 0.949 57.362 56.400 0.021 0.000 0.806 128 E CB -0.054 29.639 29.700 -0.012 0.000 0.750 128 E HN 0.212 nan 8.360 nan 0.000 0.458 129 A N 1.411 124.261 122.820 0.050 0.000 1.933 129 A HA -0.121 4.198 4.320 -0.001 0.000 0.218 129 A C 2.386 180.019 177.584 0.082 0.000 1.175 129 A CA 1.619 53.686 52.037 0.051 0.000 0.628 129 A CB -0.662 18.375 19.000 0.062 0.000 0.814 129 A HN 0.295 nan 8.150 nan 0.000 0.444 130 A N -0.661 122.231 122.820 0.120 0.000 1.933 130 A HA -0.004 4.315 4.320 -0.001 0.000 0.218 130 A C 2.223 179.846 177.584 0.066 0.000 1.175 130 A CA 1.797 53.911 52.037 0.128 0.000 0.628 130 A CB -0.814 18.271 19.000 0.142 0.000 0.814 130 A HN 0.373 nan 8.150 nan 0.000 0.444 131 V N 0.945 120.881 119.914 0.036 0.000 2.358 131 V HA -0.224 3.895 4.120 -0.001 0.000 0.246 131 V C 2.487 178.571 176.094 -0.017 0.000 1.047 131 V CA 2.014 64.308 62.300 -0.011 0.000 1.035 131 V CB -0.840 30.978 31.823 -0.007 0.000 0.658 131 V HN 0.750 nan 8.190 nan 0.000 0.452 132 N N 0.280 118.988 118.700 0.014 0.000 2.188 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.184 132 N C 1.880 177.433 175.510 0.072 0.000 1.018 132 N CA 1.331 54.393 53.050 0.019 0.000 0.858 132 N CB -0.054 38.445 38.487 0.021 0.000 0.989 132 N HN 0.425 nan 8.380 nan 0.000 0.426 133 L N 0.847 122.156 121.223 0.145 0.000 2.131 133 L HA -0.115 4.224 4.340 -0.001 0.000 0.210 133 L C 2.523 179.572 176.870 0.299 0.000 1.092 133 L CA 1.193 56.235 54.840 0.337 0.000 0.759 133 L CB -0.382 41.933 42.059 0.426 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.371 122.447 122.820 -0.004 0.000 2.121 134 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 134 A C 1.295 178.700 177.584 -0.299 0.000 1.154 134 A CA 0.775 52.549 52.037 -0.438 0.000 0.679 134 A CB -0.285 18.234 19.000 -0.802 0.000 0.795 134 A HN 0.288 nan 8.150 nan 0.000 0.458 135 K N 1.800 122.149 120.400 -0.085 0.000 2.502 135 K HA 0.249 4.568 4.320 -0.001 0.000 0.244 135 K C -0.607 176.005 176.600 0.020 0.000 1.249 135 K CA 0.249 56.514 56.287 -0.037 0.000 1.193 135 K CB -0.177 32.297 32.500 -0.044 0.000 1.674 135 K HN 0.485 nan 8.250 nan 0.000 0.302 136 S N -1.018 114.755 115.700 0.122 0.000 2.550 136 S HA 0.268 4.738 4.470 -0.001 0.000 0.270 136 S C 0.533 175.287 174.600 0.257 0.000 1.145 136 S CA -1.186 57.117 58.200 0.172 0.000 0.852 136 S CB 2.000 65.422 63.200 0.370 0.000 1.119 136 S HN 0.508 nan 8.310 nan 0.000 0.465 137 R N 0.050 120.678 120.500 0.213 0.000 2.105 137 R HA -0.132 4.207 4.340 -0.001 0.000 0.239 137 R C 1.840 178.327 176.300 0.311 0.000 1.135 137 R CA 2.100 58.327 56.100 0.212 0.000 0.967 137 R CB -0.509 29.892 30.300 0.169 0.000 0.861 137 R HN 0.792 nan 8.270 nan 0.000 0.442 138 W N 0.696 122.128 121.300 0.220 0.000 2.302 138 W HA -0.325 4.335 4.660 -0.000 0.000 0.320 138 W C 1.878 178.531 176.519 0.223 0.000 1.241 138 W CA 2.032 59.521 57.345 0.240 0.000 1.264 138 W CB -0.981 28.690 29.460 0.352 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.502 121.818 120.300 0.026 0.000 2.200 139 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 139 Y C 2.143 177.962 175.900 -0.135 0.000 1.137 139 Y CA 2.679 60.620 58.100 -0.263 0.000 1.163 139 Y CB -0.937 37.471 38.460 -0.086 0.000 0.988 139 Y HN 0.026 nan 8.280 nan 0.000 0.518 140 N N -0.665 118.102 118.700 0.111 0.000 2.270 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.181 140 N C 1.661 177.132 175.510 -0.066 0.000 1.016 140 N CA 1.251 54.309 53.050 0.014 0.000 0.870 140 N CB -0.049 38.503 38.487 0.107 0.000 0.979 140 N HN 0.344 nan 8.380 nan 0.000 0.431 141 Q N -0.460 119.327 119.800 -0.022 0.000 2.123 141 Q HA 0.053 4.392 4.340 -0.001 0.000 0.196 141 Q C 0.452 176.406 176.000 -0.076 0.000 0.958 141 Q CA 1.104 56.895 55.803 -0.018 0.000 0.841 141 Q CB -0.049 28.724 28.738 0.058 0.000 0.915 141 Q HN 0.423 nan 8.270 nan 0.000 0.455 142 T N -1.730 112.737 114.554 -0.144 0.000 3.410 142 T HA 0.307 4.656 4.350 -0.001 0.000 0.328 142 T C -2.373 172.107 174.700 -0.367 0.000 1.567 142 T CA -1.616 60.378 62.100 -0.177 0.000 1.626 142 T CB 1.344 70.176 68.868 -0.061 0.000 0.939 142 T HN -0.116 nan 8.240 nan 0.000 0.656 143 P HA -0.085 nan 4.420 nan 0.000 0.216 143 P C 1.299 178.325 177.300 -0.456 0.000 1.153 143 P CA 1.104 63.804 63.100 -0.666 0.000 0.848 143 P CB 0.188 31.539 31.700 -0.581 0.000 0.787 144 N N -0.474 118.060 118.700 -0.277 0.000 2.188 144 N HA -0.115 4.624 4.740 -0.001 0.000 0.184 144 N C 1.960 177.369 175.510 -0.170 0.000 1.018 144 N CA 0.821 53.756 53.050 -0.193 0.000 0.858 144 N CB -0.669 37.737 38.487 -0.135 0.000 0.989 144 N HN 0.162 nan 8.380 nan 0.000 0.426 145 R N 0.856 121.268 120.500 -0.147 0.000 2.066 145 R HA 0.028 4.368 4.340 -0.001 0.000 0.232 145 R C 1.986 178.226 176.300 -0.099 0.000 1.131 145 R CA 1.226 57.289 56.100 -0.061 0.000 0.955 145 R CB -0.191 30.129 30.300 0.033 0.000 0.851 145 R HN 0.157 nan 8.270 nan 0.000 0.432 146 A N 1.558 124.154 122.820 -0.374 0.000 1.908 146 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 146 A C 1.997 179.438 177.584 -0.238 0.000 1.181 146 A CA 1.720 53.321 52.037 -0.728 0.000 0.627 146 A CB -0.361 17.864 19.000 -1.291 0.000 0.818 146 A HN 0.348 nan 8.150 nan 0.000 0.445 147 K N -0.626 119.686 120.400 -0.147 0.000 2.103 147 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 147 K C 2.282 178.881 176.600 -0.002 0.000 1.048 147 K CA 1.501 57.789 56.287 0.001 0.000 0.930 147 K CB -0.215 32.270 32.500 -0.024 0.000 0.716 147 K HN 0.423 nan 8.250 nan 0.000 0.444 148 R N 0.507 120.968 120.500 -0.064 0.000 2.081 148 R HA -0.084 4.255 4.340 -0.001 0.000 0.235 148 R C 2.354 178.705 176.300 0.085 0.000 1.131 148 R CA 1.197 57.231 56.100 -0.110 0.000 0.960 148 R CB -0.418 29.645 30.300 -0.394 0.000 0.856 148 R HN 0.012 nan 8.270 nan 0.000 0.436 149 V N 1.384 121.412 119.914 0.189 0.000 2.358 149 V HA -0.203 3.917 4.120 -0.001 0.000 0.246 149 V C 2.266 178.507 176.094 0.244 0.000 1.047 149 V CA 1.562 64.010 62.300 0.247 0.000 1.035 149 V CB -0.346 31.750 31.823 0.454 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N 0.049 120.824 120.570 0.342 0.000 2.208 150 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 150 I C 2.528 178.785 176.117 0.233 0.000 1.097 150 I CA 1.879 63.405 61.300 0.377 0.000 1.363 150 I CB -0.621 37.551 38.000 0.287 0.000 1.051 150 I HN 0.305 nan 8.210 nan 0.000 0.413 151 T N -0.035 114.594 114.554 0.126 0.000 2.833 151 T HA -0.155 4.194 4.350 -0.001 0.000 0.269 151 T C 1.875 176.579 174.700 0.006 0.000 1.054 151 T CA 1.913 64.050 62.100 0.062 0.000 1.135 151 T CB -0.274 68.611 68.868 0.028 0.000 0.869 151 T HN 0.392 nan 8.240 nan 0.000 0.466 152 T N 1.496 116.035 114.554 -0.025 0.000 2.777 152 T HA -0.011 4.339 4.350 -0.001 0.000 0.266 152 T C 1.537 176.085 174.700 -0.254 0.000 1.040 152 T CA 0.964 62.948 62.100 -0.193 0.000 1.141 152 T CB -0.420 68.295 68.868 -0.254 0.000 0.868 152 T HN 0.272 nan 8.240 nan 0.000 0.444 153 F N 1.220 121.107 119.950 -0.105 0.000 2.186 153 F HA 0.135 4.662 4.527 -0.001 0.000 0.299 153 F C 2.569 178.227 175.800 -0.236 0.000 1.090 153 F CA 0.557 58.462 58.000 -0.159 0.000 1.307 153 F CB -0.380 38.634 39.000 0.024 0.000 1.019 153 F HN -0.038 nan 8.300 nan 0.000 0.489 154 R N -0.091 120.478 120.500 0.115 0.000 2.073 154 R HA -0.153 4.186 4.340 -0.001 0.000 0.234 154 R C 2.137 178.361 176.300 -0.126 0.000 1.134 154 R CA 2.116 58.252 56.100 0.061 0.000 0.952 154 R CB -0.411 29.950 30.300 0.101 0.000 0.850 154 R HN 0.406 nan 8.270 nan 0.000 0.433 155 T N -4.431 110.026 114.554 -0.162 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.290 175.805 174.700 -0.309 0.000 1.073 155 T CA 0.525 62.510 62.100 -0.193 0.000 1.091 155 T CB 0.649 69.451 68.868 -0.109 0.000 0.935 155 T HN 0.396 nan 8.240 nan 0.000 0.488 156 G N 1.827 110.380 108.800 -0.413 0.000 2.168 156 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 156 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 156 G C 0.243 174.917 174.900 -0.377 0.000 0.997 156 G CA 0.850 45.683 45.100 -0.445 0.000 0.708 156 G HN 1.257 nan 8.290 nan 0.000 0.520 157 T N -4.757 109.598 114.554 -0.332 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.282 174.807 174.700 -0.292 0.000 1.063 157 T CA -0.550 61.392 62.100 -0.263 0.000 1.010 157 T CB 1.350 70.167 68.868 -0.085 0.000 1.214 157 T HN 0.293 nan 8.240 nan 0.000 0.533 158 W N 0.407 121.707 121.300 -0.000 0.000 3.325 158 W HA 0.266 4.925 4.660 -0.001 0.000 0.370 158 W C 0.866 177.447 176.519 0.104 0.000 1.169 158 W CA -0.554 56.827 57.345 0.060 0.000 1.874 158 W CB 0.018 29.494 29.460 0.027 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 0.826 121.351 120.400 0.208 0.000 2.158 159 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 159 D C 2.186 178.559 176.300 0.120 0.000 0.995 159 D CA 1.732 55.816 54.000 0.140 0.000 0.846 159 D CB -0.470 40.368 40.800 0.064 0.000 0.941 159 D HN 0.229 nan 8.370 nan 0.000 0.456 160 A N -0.597 122.292 122.820 0.114 0.000 2.119 160 A HA -0.126 4.193 4.320 -0.001 0.000 0.217 160 A C 1.335 178.805 177.584 -0.190 0.000 1.153 160 A CA 0.719 52.724 52.037 -0.054 0.000 0.692 160 A CB -0.498 18.423 19.000 -0.132 0.000 0.799 160 A HN 0.267 nan 8.150 nan 0.000 0.458 161 Y N 0.060 120.433 120.300 0.122 0.000 2.458 161 Y HA 0.201 4.750 4.550 -0.001 0.000 0.256 161 Y C 0.955 176.888 175.900 0.055 0.000 1.159 161 Y CA -0.039 58.121 58.100 0.101 0.000 1.261 161 Y CB 0.346 38.901 38.460 0.158 0.000 1.119 161 Y HN 0.154 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543