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 2qsd_1_E DATA FIRST_RESID 5 DATA SEQUENCE DNKLFLVYVG GTAPGANIEL HDIRFVVGPS XEETYPAIRK GWFGTQKGLH DATA SEQUENCE LDSFVHLHHV DGYRIHLTSE AXXXPEEKRL YFVNFXXXXX XXXXXEYHDF DATA SEQUENCE TVVVADSPQS AKQLARAQFS XXXXXXXXXX XXXXXXXVDD CLCVDLVDNH DATA SEQUENCE YVTLEFDGEQ QPLVPDWKGY QPLPEG 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.270 176.300 -0.050 0.000 2.045 5 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 5 D CB 0.000 40.792 40.800 -0.014 0.000 0.688 6 N N 1.410 120.069 118.700 -0.068 0.000 2.514 6 N HA 0.278 5.018 4.740 0.000 0.000 0.277 6 N C -0.285 175.133 175.510 -0.153 0.000 1.126 6 N CA 0.003 52.972 53.050 -0.136 0.000 0.978 6 N CB 1.529 39.861 38.487 -0.258 0.000 1.106 6 N HN 0.067 nan 8.380 nan 0.000 0.461 7 K N 1.370 121.639 120.400 -0.219 0.000 2.259 7 K HA 0.421 4.741 4.320 0.000 0.000 0.249 7 K C -1.197 175.187 176.600 -0.361 0.000 0.942 7 K CA -0.940 55.107 56.287 -0.399 0.000 0.816 7 K CB 1.879 33.777 32.500 -1.003 0.000 1.155 7 K HN 0.228 nan 8.250 nan 0.000 0.428 8 L N 3.018 124.105 121.223 -0.225 0.000 2.275 8 L HA 0.454 4.794 4.340 0.000 0.000 0.288 8 L C -1.556 175.225 176.870 -0.148 0.000 1.046 8 L CA 0.128 54.918 54.840 -0.083 0.000 0.805 8 L CB 0.089 42.168 42.059 0.033 0.000 1.193 8 L HN 0.415 nan 8.230 nan 0.000 0.426 9 F N 5.887 125.938 119.950 0.169 0.000 2.482 9 F HA 0.470 4.997 4.527 -0.000 0.000 0.331 9 F C -0.315 175.547 175.800 0.105 0.000 1.115 9 F CA -0.974 57.131 58.000 0.175 0.000 0.955 9 F CB 1.681 40.723 39.000 0.070 0.000 1.136 9 F HN 0.307 nan 8.300 nan 0.000 0.452 10 L N 5.133 126.501 121.223 0.242 0.000 2.264 10 L HA 0.707 5.047 4.340 0.000 0.000 0.289 10 L C -1.095 175.808 176.870 0.054 0.000 1.044 10 L CA -0.869 53.872 54.840 -0.165 0.000 0.807 10 L CB 0.763 42.664 42.059 -0.262 0.000 1.192 10 L HN 0.351 nan 8.230 nan 0.000 0.425 11 V N 6.373 126.251 119.914 -0.060 0.000 2.540 11 V HA 0.332 4.452 4.120 0.000 0.000 0.302 11 V C -1.114 175.053 176.094 0.122 0.000 1.035 11 V CA -0.649 61.733 62.300 0.137 0.000 0.873 11 V CB 1.533 33.402 31.823 0.077 0.000 0.992 11 V HN 0.695 nan 8.190 nan 0.000 0.428 12 Y N 5.231 125.610 120.300 0.132 0.000 2.353 12 Y HA 0.695 5.245 4.550 0.000 0.000 0.340 12 Y C -0.388 175.606 175.900 0.157 0.000 0.972 12 Y CA -0.676 57.504 58.100 0.133 0.000 1.157 12 Y CB 1.384 39.985 38.460 0.236 0.000 1.157 12 Y HN 0.430 nan 8.280 nan 0.000 0.495 13 V N 4.390 124.171 119.914 -0.221 0.000 2.769 13 V HA 0.935 5.055 4.120 0.000 0.000 0.312 13 V C 0.121 175.902 176.094 -0.521 0.000 1.061 13 V CA -0.689 61.410 62.300 -0.335 0.000 0.931 13 V CB 1.626 33.247 31.823 -0.337 0.000 1.010 13 V HN 0.947 nan 8.190 nan 0.000 0.433 14 G N 0.032 108.334 108.800 -0.830 0.000 2.563 14 G HA2 0.880 4.840 3.960 0.000 0.000 0.302 14 G HA3 0.880 4.840 3.960 0.000 0.000 0.302 14 G C -0.419 173.639 174.900 -1.403 0.000 1.301 14 G CA -0.114 44.374 45.100 -1.020 0.000 0.965 14 G HN 1.333 nan 8.290 nan 0.000 0.480 15 G N -1.285 107.044 108.800 -0.785 0.000 2.364 15 G HA2 0.608 4.568 3.960 0.000 0.000 0.286 15 G HA3 0.608 4.568 3.960 0.000 0.000 0.286 15 G C -1.068 173.845 174.900 0.022 0.000 1.241 15 G CA 0.436 45.284 45.100 -0.419 0.000 0.887 15 G HN 0.947 nan 8.290 nan 0.000 0.484 16 T N -1.171 113.455 114.554 0.120 0.000 2.927 16 T HA 0.834 5.184 4.350 0.000 0.000 0.286 16 T C -0.674 174.071 174.700 0.074 0.000 1.040 16 T CA 0.506 62.673 62.100 0.113 0.000 1.010 16 T CB 1.417 70.325 68.868 0.067 0.000 1.177 16 T HN 1.883 nan 8.240 nan 0.000 0.546 17 A N 2.207 125.036 122.820 0.016 0.000 2.549 17 A HA 0.786 5.106 4.320 0.000 0.000 0.297 17 A C -2.995 174.592 177.584 0.005 0.000 1.061 17 A CA -1.601 50.406 52.037 -0.049 0.000 0.690 17 A CB 1.090 20.050 19.000 -0.067 0.000 1.287 17 A HN 0.619 nan 8.150 nan 0.000 0.402 18 P HA 0.377 nan 4.420 nan 0.000 0.267 18 P C 1.040 178.352 177.300 0.020 0.000 1.209 18 P CA 1.852 64.957 63.100 0.009 0.000 0.763 18 P CB 0.808 32.509 31.700 0.001 0.000 0.816 19 G N 2.158 110.972 108.800 0.023 0.000 2.258 19 G HA2 -0.180 3.780 3.960 0.000 0.000 0.233 19 G HA3 -0.180 3.780 3.960 0.000 0.000 0.233 19 G C 0.418 175.339 174.900 0.035 0.000 1.006 19 G CA -0.045 45.071 45.100 0.026 0.000 0.620 19 G HN 0.853 nan 8.290 nan 0.000 0.511 20 A N 0.301 123.148 122.820 0.046 0.000 2.388 20 A HA 0.646 4.966 4.320 0.000 0.000 0.257 20 A C 1.176 178.793 177.584 0.054 0.000 1.095 20 A CA 0.610 52.682 52.037 0.058 0.000 0.791 20 A CB 0.294 19.342 19.000 0.081 0.000 1.029 20 A HN 0.255 nan 8.150 nan 0.000 0.489 21 N N 0.341 119.074 118.700 0.055 0.000 2.395 21 N HA 0.075 4.815 4.740 0.000 0.000 0.175 21 N C 0.628 176.174 175.510 0.061 0.000 1.029 21 N CA 1.096 54.177 53.050 0.051 0.000 0.897 21 N CB -0.166 38.349 38.487 0.046 0.000 0.991 21 N HN 0.838 nan 8.380 nan 0.000 0.441 22 I N -1.841 118.775 120.570 0.076 0.000 3.023 22 I HA 0.487 4.657 4.170 0.000 0.000 0.312 22 I C -0.009 176.168 176.117 0.100 0.000 1.056 22 I CA -1.118 60.236 61.300 0.091 0.000 1.033 22 I CB 1.546 39.609 38.000 0.106 0.000 1.233 22 I HN -0.332 nan 8.210 nan 0.000 0.462 23 E N 1.970 122.234 120.200 0.106 0.000 2.413 23 E HA 0.368 4.718 4.350 0.000 0.000 0.263 23 E C -1.184 175.435 176.600 0.032 0.000 1.015 23 E CA 0.151 56.591 56.400 0.065 0.000 0.916 23 E CB 0.650 30.406 29.700 0.093 0.000 0.947 23 E HN 0.496 nan 8.360 nan 0.000 0.440 24 L N 3.180 124.387 121.223 -0.026 0.000 2.313 24 L HA 0.591 4.931 4.340 0.000 0.000 0.268 24 L C -0.577 176.193 176.870 -0.167 0.000 1.010 24 L CA -0.985 53.908 54.840 0.089 0.000 0.814 24 L CB 1.575 43.837 42.059 0.339 0.000 1.304 24 L HN 0.610 nan 8.230 nan 0.000 0.441 25 H N -0.968 118.289 119.070 0.311 0.000 2.894 25 H HA 0.562 5.118 4.556 0.000 0.000 0.367 25 H C -1.457 174.036 175.328 0.274 0.000 1.144 25 H CA -0.657 55.482 56.048 0.151 0.000 1.180 25 H CB 2.214 31.928 29.762 -0.081 0.000 1.758 25 H HN 0.437 nan 8.280 nan 0.000 0.541 26 D N 0.781 121.402 120.400 0.368 0.000 2.552 26 D HA 0.354 4.994 4.640 0.000 0.000 0.239 26 D C -0.915 175.485 176.300 0.165 0.000 1.139 26 D CA -0.591 53.591 54.000 0.304 0.000 0.914 26 D CB 1.896 42.940 40.800 0.406 0.000 1.461 26 D HN 0.314 nan 8.370 nan 0.000 0.462 27 I N 2.668 123.267 120.570 0.050 0.000 2.339 27 I HA 0.372 4.543 4.170 0.000 0.000 0.290 27 I C 0.042 175.991 176.117 -0.280 0.000 0.994 27 I CA -0.632 60.554 61.300 -0.189 0.000 1.191 27 I CB 0.913 38.603 38.000 -0.516 0.000 1.343 27 I HN 0.186 nan 8.210 nan 0.000 0.458 28 R N 5.657 125.994 120.500 -0.270 0.000 2.711 28 R HA 0.565 4.905 4.340 0.000 0.000 0.284 28 R C -1.166 174.906 176.300 -0.381 0.000 0.968 28 R CA -0.831 55.148 56.100 -0.202 0.000 0.924 28 R CB 1.542 31.826 30.300 -0.028 0.000 1.162 28 R HN 0.255 nan 8.270 nan 0.000 0.465 29 F N 1.303 121.199 119.950 -0.091 0.000 2.415 29 F HA 0.460 4.987 4.527 -0.000 0.000 0.348 29 F C 0.509 176.314 175.800 0.010 0.000 1.119 29 F CA -0.708 57.266 58.000 -0.044 0.000 1.069 29 F CB 1.701 40.649 39.000 -0.087 0.000 1.124 29 F HN 0.162 nan 8.300 nan 0.000 0.472 30 V N 1.099 121.146 119.914 0.221 0.000 3.007 30 V HA 0.818 4.938 4.120 0.000 0.000 0.311 30 V C -1.196 175.020 176.094 0.203 0.000 1.120 30 V CA -0.987 61.413 62.300 0.165 0.000 0.980 30 V CB 1.660 33.540 31.823 0.095 0.000 1.033 30 V HN 0.400 nan 8.190 nan 0.000 0.429 31 V N 2.108 122.094 119.914 0.119 0.000 2.487 31 V HA 0.995 5.115 4.120 0.000 0.000 0.298 31 V C 0.570 176.670 176.094 0.010 0.000 1.028 31 V CA 0.656 62.980 62.300 0.039 0.000 0.860 31 V CB 1.261 33.027 31.823 -0.094 0.000 0.991 31 V HN 1.521 nan 8.190 nan 0.000 0.427 32 G N 4.821 113.650 108.800 0.047 0.000 2.601 32 G HA2 0.555 4.515 3.960 0.000 0.000 0.291 32 G HA3 0.555 4.515 3.960 0.000 0.000 0.291 32 G C -2.949 171.972 174.900 0.036 0.000 1.456 32 G CA -0.741 44.369 45.100 0.016 0.000 0.804 32 G HN 0.405 nan 8.290 nan 0.000 0.499 33 P HA 0.109 nan 4.420 nan 0.000 0.231 33 P C 0.715 178.013 177.300 -0.004 0.000 1.168 33 P CA 1.066 64.150 63.100 -0.026 0.000 0.779 33 P CB 0.430 32.107 31.700 -0.040 0.000 0.844 37 E N 0.958 120.846 120.200 -0.518 0.000 2.482 37 E HA -0.061 4.289 4.350 0.000 0.000 0.196 37 E C 1.660 178.108 176.600 -0.254 0.000 1.047 37 E CA 1.479 57.698 56.400 -0.302 0.000 0.869 37 E CB 0.172 29.759 29.700 -0.188 0.000 0.836 37 E HN 0.238 nan 8.360 nan 0.000 0.520 38 T N -2.180 112.157 114.554 -0.361 0.000 3.081 38 T HA -0.029 4.321 4.350 0.000 0.000 0.250 38 T C 1.376 176.032 174.700 -0.072 0.000 1.100 38 T CA -0.059 61.919 62.100 -0.204 0.000 1.038 38 T CB -0.167 68.555 68.868 -0.242 0.000 0.962 38 T HN 0.026 nan 8.240 nan 0.000 0.516 39 Y N 2.684 122.882 120.300 -0.169 0.000 2.151 39 Y HA 0.069 4.619 4.550 0.000 0.000 0.284 39 Y C -0.397 175.441 175.900 -0.103 0.000 1.166 39 Y CA 0.206 58.215 58.100 -0.151 0.000 1.163 39 Y CB -2.101 36.266 38.460 -0.156 0.000 0.974 39 Y HN 0.340 nan 8.280 nan 0.000 0.511 40 P HA -0.122 nan 4.420 nan 0.000 0.217 40 P C 1.459 178.777 177.300 0.030 0.000 1.150 40 P CA 2.297 65.419 63.100 0.036 0.000 0.832 40 P CB -0.115 31.597 31.700 0.020 0.000 0.787 41 A N -1.178 121.659 122.820 0.029 0.000 2.014 41 A HA -0.084 4.236 4.320 0.000 0.000 0.218 41 A C 2.136 179.745 177.584 0.042 0.000 1.163 41 A CA 0.939 52.996 52.037 0.034 0.000 0.652 41 A CB -1.384 17.636 19.000 0.033 0.000 0.808 41 A HN 0.109 nan 8.150 nan 0.000 0.449 42 I N -0.960 119.631 120.570 0.034 0.000 2.193 42 I HA -0.221 3.949 4.170 0.000 0.000 0.240 42 I C 2.730 178.869 176.117 0.037 0.000 1.084 42 I CA 1.069 62.383 61.300 0.023 0.000 1.365 42 I CB -0.354 37.636 38.000 -0.015 0.000 1.064 42 I HN 0.266 nan 8.210 nan 0.000 0.410 43 R N 0.805 121.309 120.500 0.006 0.000 2.091 43 R HA -0.225 4.115 4.340 0.000 0.000 0.238 43 R C 2.326 178.677 176.300 0.086 0.000 1.136 43 R CA 1.496 57.608 56.100 0.021 0.000 0.959 43 R CB -0.350 29.938 30.300 -0.020 0.000 0.856 43 R HN 0.289 nan 8.270 nan 0.000 0.437 44 K N -0.233 120.205 120.400 0.062 0.000 2.148 44 K HA -0.092 4.228 4.320 0.000 0.000 0.204 44 K C 1.883 178.530 176.600 0.077 0.000 1.050 44 K CA 1.399 57.721 56.287 0.058 0.000 0.942 44 K CB -0.051 32.473 32.500 0.039 0.000 0.724 44 K HN 0.273 nan 8.250 nan 0.000 0.446 45 G N -0.070 108.791 108.800 0.101 0.000 2.683 45 G HA2 -0.154 3.806 3.960 0.000 0.000 0.213 45 G HA3 -0.154 3.806 3.960 0.000 0.000 0.213 45 G C -0.081 174.928 174.900 0.182 0.000 1.142 45 G CA -0.543 44.626 45.100 0.115 0.000 0.793 45 G HN 0.342 nan 8.290 nan 0.000 0.534 46 W N 2.362 123.652 121.300 -0.017 0.000 2.308 46 W HA 0.222 4.882 4.660 -0.000 0.000 0.324 46 W C 0.882 177.372 176.519 -0.048 0.000 1.387 46 W CA -0.952 56.361 57.345 -0.053 0.000 1.250 46 W CB 0.348 29.712 29.460 -0.161 0.000 1.257 46 W HN 0.192 nan 8.180 nan 0.000 0.554 47 F N 4.214 123.701 119.950 -0.770 0.000 2.367 47 F HA 0.259 4.786 4.527 0.000 0.000 0.298 47 F C 0.992 176.359 175.800 -0.721 0.000 1.094 47 F CA 0.764 58.385 58.000 -0.632 0.000 1.409 47 F CB -0.849 37.835 39.000 -0.526 0.000 1.064 47 F HN 0.132 nan 8.300 nan 0.000 0.528 48 G N 0.079 107.552 108.800 -2.212 0.000 2.940 48 G HA2 0.384 4.344 3.960 0.000 0.000 0.164 48 G HA3 0.384 4.344 3.960 0.000 0.000 0.164 48 G C -0.808 173.857 174.900 -0.392 0.000 1.326 48 G CA -0.406 43.919 45.100 -1.291 0.000 1.020 48 G HN 0.093 nan 8.290 nan 0.000 0.586 49 T N 1.271 115.813 114.554 -0.020 0.000 2.870 49 T HA 0.144 4.494 4.350 0.000 0.000 0.300 49 T C 1.291 176.128 174.700 0.229 0.000 0.989 49 T CA -0.154 62.004 62.100 0.097 0.000 1.139 49 T CB 1.463 70.362 68.868 0.052 0.000 0.920 49 T HN 0.337 nan 8.240 nan 0.000 0.537 50 Q N 1.642 121.507 119.800 0.109 0.000 2.172 50 Q HA 0.005 4.345 4.340 0.000 0.000 0.200 50 Q C 0.972 176.936 176.000 -0.060 0.000 0.964 50 Q CA 0.883 56.705 55.803 0.031 0.000 0.855 50 Q CB -0.035 28.714 28.738 0.018 0.000 0.918 50 Q HN 0.571 nan 8.270 nan 0.000 0.444 51 K N 0.164 120.545 120.400 -0.030 0.000 2.383 51 K HA 0.183 4.503 4.320 0.000 0.000 0.286 51 K C 0.374 176.942 176.600 -0.052 0.000 1.051 51 K CA 0.827 57.089 56.287 -0.042 0.000 0.974 51 K CB 0.058 32.548 32.500 -0.017 0.000 0.968 51 K HN 0.327 nan 8.250 nan 0.000 0.475 52 G N 3.303 112.062 108.800 -0.070 0.000 2.157 52 G HA2 -0.249 3.711 3.960 0.000 0.000 0.248 52 G HA3 -0.249 3.711 3.960 0.000 0.000 0.248 52 G C -0.204 174.635 174.900 -0.102 0.000 0.979 52 G CA 0.006 45.085 45.100 -0.035 0.000 0.650 52 G HN 0.584 nan 8.290 nan 0.000 0.529 53 L N 2.113 123.163 121.223 -0.288 0.000 2.499 53 L HA 0.593 4.933 4.340 0.000 0.000 0.273 53 L C 0.524 177.107 176.870 -0.477 0.000 1.195 53 L CA 0.137 54.630 54.840 -0.580 0.000 0.882 53 L CB -0.040 41.603 42.059 -0.694 0.000 1.133 53 L HN 0.564 nan 8.230 nan 0.000 0.483 54 H N 2.542 121.290 119.070 -0.537 0.000 2.930 54 H HA 0.566 5.122 4.556 -0.000 0.000 0.371 54 H C -1.299 173.811 175.328 -0.363 0.000 1.169 54 H CA -1.252 54.494 56.048 -0.504 0.000 1.157 54 H CB 0.707 30.032 29.762 -0.729 0.000 1.789 54 H HN 0.526 nan 8.280 nan 0.000 0.547 55 L N 2.292 123.452 121.223 -0.104 0.000 2.313 55 L HA 0.192 4.532 4.340 0.000 0.000 0.282 55 L C 0.044 177.155 176.870 0.401 0.000 1.092 55 L CA 0.406 55.318 54.840 0.121 0.000 0.831 55 L CB 0.637 42.778 42.059 0.136 0.000 1.159 55 L HN 0.798 nan 8.230 nan 0.000 0.442 56 D N 0.401 121.047 120.400 0.410 0.000 2.379 56 D HA 0.132 4.772 4.640 0.000 0.000 0.218 56 D C 0.121 176.640 176.300 0.365 0.000 1.006 56 D CA 0.798 55.050 54.000 0.420 0.000 0.893 56 D CB 0.537 41.595 40.800 0.429 0.000 1.019 56 D HN 0.534 nan 8.370 nan 0.000 0.503 57 S N -0.592 115.464 115.700 0.594 0.000 2.587 57 S HA 0.644 5.114 4.470 0.000 0.000 0.269 57 S C -1.244 173.791 174.600 0.726 0.000 1.154 57 S CA -1.082 57.438 58.200 0.534 0.000 0.824 57 S CB 1.383 64.754 63.200 0.285 0.000 1.118 57 S HN 0.102 nan 8.310 nan 0.000 0.462 58 F N -1.085 119.202 119.950 0.562 0.000 2.686 58 F HA 0.911 5.438 4.527 0.000 0.000 0.311 58 F C -1.522 174.565 175.800 0.478 0.000 1.128 58 F CA -1.207 57.068 58.000 0.458 0.000 0.946 58 F CB 1.283 40.479 39.000 0.328 0.000 1.336 58 F HN 0.730 nan 8.300 nan 0.000 0.457 59 V N 1.195 121.504 119.914 0.657 0.000 2.686 59 V HA 0.357 4.477 4.120 0.000 0.000 0.306 59 V C -1.323 175.143 176.094 0.619 0.000 1.065 59 V CA -0.439 62.181 62.300 0.533 0.000 0.894 59 V CB 1.673 33.748 31.823 0.421 0.000 1.004 59 V HN 1.140 nan 8.190 nan 0.000 0.424 60 H N 7.034 126.372 119.070 0.447 0.000 2.944 60 H HA 0.335 4.891 4.556 0.000 0.000 0.278 60 H C -0.918 174.445 175.328 0.058 0.000 1.083 60 H CA -0.488 55.625 56.048 0.108 0.000 1.479 60 H CB 0.863 30.669 29.762 0.073 0.000 1.486 60 H HN 0.577 nan 8.280 nan 0.000 0.493 61 L N 6.822 128.041 121.223 -0.006 0.000 2.259 61 L HA 0.092 4.432 4.340 0.000 0.000 0.288 61 L C 0.381 177.101 176.870 -0.250 0.000 1.051 61 L CA -0.326 54.432 54.840 -0.137 0.000 0.824 61 L CB 0.484 42.581 42.059 0.064 0.000 1.206 61 L HN 0.866 nan 8.230 nan 0.000 0.429 62 H N -0.128 118.772 119.070 -0.283 0.000 2.855 62 H HA 0.288 4.844 4.556 0.000 0.000 0.259 62 H C -0.293 174.833 175.328 -0.338 0.000 0.972 62 H CA -0.394 55.473 56.048 -0.302 0.000 1.213 62 H CB 0.352 29.915 29.762 -0.332 0.000 1.451 62 H HN 0.483 nan 8.280 nan 0.000 0.484 63 H N -0.120 118.810 119.070 -0.232 0.000 2.771 63 H HA 0.641 5.197 4.556 0.000 0.000 0.361 63 H C -1.570 173.734 175.328 -0.040 0.000 1.108 63 H CA -0.936 55.077 56.048 -0.059 0.000 1.201 63 H CB 2.816 32.579 29.762 0.001 0.000 1.681 63 H HN 0.060 nan 8.280 nan 0.000 0.534 64 V N 2.839 122.852 119.914 0.165 0.000 2.612 64 V HA 0.149 4.269 4.120 0.000 0.000 0.301 64 V C -0.562 175.687 176.094 0.260 0.000 1.059 64 V CA -0.934 61.466 62.300 0.167 0.000 0.886 64 V CB 1.777 33.677 31.823 0.129 0.000 1.007 64 V HN 1.025 nan 8.190 nan 0.000 0.426 65 D N 4.028 124.562 120.400 0.223 0.000 2.751 65 D HA -0.193 4.447 4.640 0.000 0.000 0.233 65 D C 1.294 177.783 176.300 0.315 0.000 1.149 65 D CA 2.033 56.193 54.000 0.266 0.000 0.682 65 D CB -1.022 39.958 40.800 0.301 0.000 1.068 65 D HN 1.543 nan 8.370 nan 0.000 0.429 66 G N -1.551 107.346 108.800 0.162 0.000 2.176 66 G HA2 -0.350 3.610 3.960 0.000 0.000 0.253 66 G HA3 -0.350 3.610 3.960 0.000 0.000 0.253 66 G C 0.000 174.775 174.900 -0.209 0.000 0.979 66 G CA 0.238 45.281 45.100 -0.095 0.000 0.641 66 G HN 0.449 nan 8.290 nan 0.000 0.530 67 Y N 0.615 120.993 120.300 0.128 0.000 2.331 67 Y HA 0.623 5.173 4.550 -0.000 0.000 0.338 67 Y C 0.920 176.823 175.900 0.004 0.000 0.992 67 Y CA -0.951 57.218 58.100 0.115 0.000 1.121 67 Y CB 1.087 39.633 38.460 0.142 0.000 1.184 67 Y HN 0.141 nan 8.280 nan 0.000 0.469 68 R N 3.563 124.074 120.500 0.017 0.000 2.490 68 R HA 0.382 4.722 4.340 0.000 0.000 0.280 68 R C -0.978 175.169 176.300 -0.254 0.000 1.077 68 R CA -0.273 55.565 56.100 -0.437 0.000 1.065 68 R CB 0.414 30.512 30.300 -0.337 0.000 1.003 68 R HN 0.739 nan 8.270 nan 0.000 0.470 69 I N 4.777 125.128 120.570 -0.366 0.000 2.325 69 I HA 0.177 4.347 4.170 0.000 0.000 0.291 69 I C 0.096 176.039 176.117 -0.291 0.000 1.019 69 I CA -0.274 60.907 61.300 -0.198 0.000 1.302 69 I CB 0.862 38.786 38.000 -0.127 0.000 1.401 69 I HN 0.418 nan 8.210 nan 0.000 0.485 70 H N 7.177 126.246 119.070 -0.002 0.000 2.492 70 H HA 0.565 5.121 4.556 0.000 0.000 0.345 70 H C -0.835 174.516 175.328 0.038 0.000 1.136 70 H CA -0.646 55.413 56.048 0.018 0.000 1.202 70 H CB 2.264 32.044 29.762 0.030 0.000 1.524 70 H HN 0.356 nan 8.280 nan 0.000 0.506 71 L N 2.886 124.208 121.223 0.164 0.000 2.349 71 L HA 0.359 4.699 4.340 0.000 0.000 0.278 71 L C -0.031 176.964 176.870 0.207 0.000 0.996 71 L CA -0.605 54.325 54.840 0.151 0.000 0.825 71 L CB 1.813 43.901 42.059 0.048 0.000 1.243 71 L HN 0.640 nan 8.230 nan 0.000 0.412 72 T N -2.234 112.466 114.554 0.243 0.000 2.906 72 T HA 0.330 4.680 4.350 0.000 0.000 0.295 72 T C 0.650 175.488 174.700 0.230 0.000 1.061 72 T CA -0.709 61.521 62.100 0.216 0.000 1.000 72 T CB 1.879 70.824 68.868 0.128 0.000 1.103 72 T HN 0.320 nan 8.240 nan 0.000 0.486 73 S N 0.575 116.353 115.700 0.129 0.000 2.368 73 S HA -0.011 4.459 4.470 0.000 0.000 0.224 73 S C 0.782 175.472 174.600 0.150 0.000 1.029 73 S CA 0.816 59.038 58.200 0.038 0.000 0.988 73 S CB -0.194 62.990 63.200 -0.025 0.000 0.838 73 S HN 0.709 nan 8.310 nan 0.000 0.462 74 E N 1.065 121.309 120.200 0.074 0.000 2.313 74 E HA 0.590 4.940 4.350 0.000 0.000 0.272 74 E C -0.103 176.382 176.600 -0.191 0.000 1.038 74 E CA -0.242 56.141 56.400 -0.028 0.000 0.863 74 E CB 1.306 30.983 29.700 -0.038 0.000 1.060 74 E HN 0.263 nan 8.360 nan 0.000 0.402 80 E N 1.074 121.267 120.200 -0.011 0.000 2.304 80 E HA 0.232 4.582 4.350 0.000 0.000 0.277 80 E C 0.672 177.275 176.600 0.004 0.000 0.898 80 E CA -0.523 55.877 56.400 -0.002 0.000 0.764 80 E CB 1.896 31.594 29.700 -0.005 0.000 1.216 80 E HN 0.378 nan 8.360 nan 0.000 0.419 81 E N 3.220 123.427 120.200 0.012 0.000 2.112 81 E HA 0.054 4.404 4.350 0.000 0.000 0.190 81 E C 0.007 176.616 176.600 0.016 0.000 0.979 81 E CA 0.502 56.912 56.400 0.017 0.000 0.814 81 E CB 0.263 29.976 29.700 0.022 0.000 0.762 81 E HN 0.075 nan 8.360 nan 0.000 0.460 82 K N 1.190 121.585 120.400 -0.009 0.000 2.182 82 K HA 0.492 4.812 4.320 0.000 0.000 0.262 82 K C -0.646 175.899 176.600 -0.093 0.000 0.957 82 K CA -0.592 55.662 56.287 -0.055 0.000 0.842 82 K CB 2.242 34.648 32.500 -0.156 0.000 1.099 82 K HN -0.072 nan 8.250 nan 0.000 0.438 83 R N 0.879 121.321 120.500 -0.096 0.000 2.867 83 R HA 0.475 4.815 4.340 0.000 0.000 0.268 83 R C -0.566 175.556 176.300 -0.296 0.000 1.014 83 R CA -0.725 55.236 56.100 -0.232 0.000 0.946 83 R CB 1.340 31.420 30.300 -0.367 0.000 1.208 83 R HN 0.422 nan 8.270 nan 0.000 0.477 84 L N 2.696 123.718 121.223 -0.335 0.000 2.410 84 L HA 0.263 4.603 4.340 0.000 0.000 0.273 84 L C -0.889 175.716 176.870 -0.442 0.000 1.152 84 L CA 0.334 55.014 54.840 -0.267 0.000 0.855 84 L CB 0.286 42.211 42.059 -0.223 0.000 1.129 84 L HN 0.540 nan 8.230 nan 0.000 0.463 85 Y N 3.018 123.297 120.300 -0.035 0.000 2.338 85 Y HA 0.258 4.808 4.550 0.000 0.000 0.333 85 Y C -0.206 175.732 175.900 0.062 0.000 0.968 85 Y CA -0.625 57.469 58.100 -0.010 0.000 1.123 85 Y CB 1.755 40.199 38.460 -0.027 0.000 1.165 85 Y HN 0.345 nan 8.280 nan 0.000 0.452 86 F N 4.642 124.635 119.950 0.071 0.000 2.424 86 F HA 0.618 5.146 4.527 0.000 0.000 0.356 86 F C -0.958 174.893 175.800 0.085 0.000 1.110 86 F CA -0.868 57.205 58.000 0.122 0.000 1.161 86 F CB 0.491 39.598 39.000 0.179 0.000 1.115 86 F HN 0.156 nan 8.300 nan 0.000 0.507 87 V N 7.265 126.806 119.914 -0.622 0.000 2.407 87 V HA 0.249 4.369 4.120 0.000 0.000 0.291 87 V C -0.383 175.136 176.094 -0.959 0.000 1.018 87 V CA -1.017 60.878 62.300 -0.675 0.000 0.842 87 V CB 1.324 32.851 31.823 -0.492 0.000 0.996 87 V HN 0.821 nan 8.190 nan 0.000 0.426 88 N N 3.821 122.037 118.700 -0.806 0.000 2.426 88 N HA 0.472 5.212 4.740 0.000 0.000 0.275 88 N C -0.858 174.430 175.510 -0.370 0.000 1.019 88 N CA -0.411 52.344 53.050 -0.491 0.000 0.941 88 N CB 1.016 39.380 38.487 -0.206 0.000 1.123 88 N HN 0.360 nan 8.380 nan 0.000 0.486 101 Y N 4.079 124.313 120.300 -0.110 0.000 2.958 101 Y HA 0.326 4.876 4.550 -0.000 0.000 0.336 101 Y C 0.709 176.397 175.900 -0.353 0.000 1.160 101 Y CA -0.510 57.404 58.100 -0.311 0.000 1.292 101 Y CB 0.395 38.623 38.460 -0.386 0.000 1.306 101 Y HN 0.755 nan 8.280 nan 0.000 0.547 102 H N 0.524 119.537 119.070 -0.096 0.000 2.506 102 H HA 0.015 4.571 4.556 -0.000 0.000 0.289 102 H C 1.502 176.847 175.328 0.029 0.000 1.009 102 H CA 1.131 57.156 56.048 -0.038 0.000 1.303 102 H CB 0.638 30.407 29.762 0.012 0.000 1.453 102 H HN 0.470 nan 8.280 nan 0.000 0.526 103 D N 0.211 120.730 120.400 0.198 0.000 2.349 103 D HA -0.021 4.619 4.640 0.000 0.000 0.224 103 D C 0.032 176.632 176.300 0.499 0.000 1.029 103 D CA 0.115 54.319 54.000 0.341 0.000 0.879 103 D CB -0.088 40.919 40.800 0.346 0.000 0.906 103 D HN 0.407 nan 8.370 nan 0.000 0.528 104 F N -1.725 118.381 119.950 0.260 0.000 2.711 104 F HA 0.684 5.211 4.527 0.000 0.000 0.313 104 F C -1.000 174.850 175.800 0.084 0.000 1.141 104 F CA -1.122 56.899 58.000 0.036 0.000 0.941 104 F CB 1.852 40.811 39.000 -0.068 0.000 1.349 104 F HN -0.247 nan 8.300 nan 0.000 0.464 105 T N 0.549 115.183 114.554 0.133 0.000 2.816 105 T HA 0.719 5.069 4.350 0.000 0.000 0.299 105 T C -2.100 172.754 174.700 0.257 0.000 1.230 105 T CA -0.548 61.652 62.100 0.167 0.000 1.007 105 T CB 1.893 70.837 68.868 0.128 0.000 1.289 105 T HN 0.712 nan 8.240 nan 0.000 0.508 106 V N 3.141 123.225 119.914 0.283 0.000 2.487 106 V HA 0.775 4.895 4.120 0.000 0.000 0.298 106 V C -0.076 176.128 176.094 0.183 0.000 1.028 106 V CA -0.635 61.834 62.300 0.282 0.000 0.860 106 V CB 1.169 33.202 31.823 0.351 0.000 0.991 106 V HN 0.832 nan 8.190 nan 0.000 0.427 107 V N 2.618 122.628 119.914 0.160 0.000 3.102 107 V HA 0.803 4.923 4.120 0.000 0.000 0.312 107 V C -0.678 175.497 176.094 0.134 0.000 1.135 107 V CA -0.926 61.457 62.300 0.138 0.000 1.022 107 V CB 2.204 34.095 31.823 0.113 0.000 1.056 107 V HN 0.437 nan 8.190 nan 0.000 0.436 108 V N 1.982 121.955 119.914 0.099 0.000 2.370 108 V HA 0.933 5.053 4.120 0.000 0.000 0.283 108 V C 0.474 176.601 176.094 0.055 0.000 1.023 108 V CA 0.642 62.947 62.300 0.009 0.000 0.857 108 V CB 0.667 32.367 31.823 -0.205 0.000 0.985 108 V HN 1.544 nan 8.190 nan 0.000 0.443 109 A N 3.493 126.402 122.820 0.147 0.000 2.588 109 A HA 0.734 5.054 4.320 0.000 0.000 0.290 109 A C 0.083 177.784 177.584 0.195 0.000 1.136 109 A CA -0.138 51.976 52.037 0.129 0.000 0.681 109 A CB 1.607 20.627 19.000 0.034 0.000 1.282 109 A HN 0.693 nan 8.150 nan 0.000 0.421 110 D N -0.524 119.936 120.400 0.099 0.000 2.388 110 D HA 0.154 4.794 4.640 0.000 0.000 0.208 110 D C 0.620 176.981 176.300 0.101 0.000 1.035 110 D CA 1.131 55.191 54.000 0.100 0.000 0.875 110 D CB 0.115 40.941 40.800 0.043 0.000 0.984 110 D HN 0.765 nan 8.370 nan 0.000 0.508 111 S N -1.217 114.472 115.700 -0.019 0.000 2.564 111 S HA 0.525 4.995 4.470 0.000 0.000 0.274 111 S C -2.512 171.819 174.600 -0.448 0.000 1.124 111 S CA -1.184 56.952 58.200 -0.108 0.000 0.869 111 S CB 2.532 65.690 63.200 -0.071 0.000 1.105 111 S HN -0.333 nan 8.310 nan 0.000 0.472 112 P HA -0.126 nan 4.420 nan 0.000 0.217 112 P C 1.321 178.410 177.300 -0.352 0.000 1.148 112 P CA 1.361 64.125 63.100 -0.560 0.000 0.828 112 P CB 0.052 31.625 31.700 -0.213 0.000 0.783 113 Q N -0.617 119.054 119.800 -0.215 0.000 2.079 113 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 113 Q C 2.263 178.183 176.000 -0.133 0.000 0.974 113 Q CA 1.930 57.650 55.803 -0.138 0.000 0.840 113 Q CB -0.552 28.134 28.738 -0.086 0.000 0.898 113 Q HN 0.365 nan 8.270 nan 0.000 0.430 114 S N 0.328 115.939 115.700 -0.148 0.000 2.428 114 S HA 0.032 4.502 4.470 0.000 0.000 0.230 114 S C 2.087 176.609 174.600 -0.130 0.000 1.014 114 S CA 0.613 58.748 58.200 -0.108 0.000 0.957 114 S CB -0.062 63.092 63.200 -0.077 0.000 0.784 114 S HN 0.347 nan 8.310 nan 0.000 0.499 115 A N 2.353 125.022 122.820 -0.253 0.000 1.898 115 A HA 0.028 4.348 4.320 0.000 0.000 0.216 115 A C 2.248 179.740 177.584 -0.153 0.000 1.181 115 A CA 1.333 53.220 52.037 -0.250 0.000 0.620 115 A CB -0.502 18.151 19.000 -0.579 0.000 0.819 115 A HN 0.536 nan 8.150 nan 0.000 0.442 116 K N -0.514 119.788 120.400 -0.163 0.000 2.057 116 K HA -0.150 4.170 4.320 0.000 0.000 0.206 116 K C 2.338 178.918 176.600 -0.034 0.000 1.050 116 K CA 1.580 57.805 56.287 -0.103 0.000 0.935 116 K CB -0.181 32.259 32.500 -0.099 0.000 0.715 116 K HN 0.591 nan 8.250 nan 0.000 0.439 117 Q N 0.609 120.388 119.800 -0.035 0.000 2.084 117 Q HA -0.108 4.232 4.340 0.000 0.000 0.202 117 Q C 2.190 178.204 176.000 0.023 0.000 0.978 117 Q CA 1.115 56.917 55.803 -0.002 0.000 0.844 117 Q CB -0.060 28.670 28.738 -0.012 0.000 0.898 117 Q HN 0.289 nan 8.270 nan 0.000 0.426 118 L N -0.007 121.225 121.223 0.014 0.000 2.083 118 L HA -0.182 4.158 4.340 0.000 0.000 0.209 118 L C 2.384 179.299 176.870 0.075 0.000 1.083 118 L CA 0.918 55.783 54.840 0.041 0.000 0.752 118 L CB -0.385 41.696 42.059 0.036 0.000 0.899 118 L HN 0.224 nan 8.230 nan 0.000 0.433 119 A N -0.172 122.693 122.820 0.074 0.000 1.929 119 A HA -0.172 4.148 4.320 0.000 0.000 0.216 119 A C 2.309 180.077 177.584 0.306 0.000 1.176 119 A CA 1.171 53.301 52.037 0.155 0.000 0.628 119 A CB -0.354 18.652 19.000 0.011 0.000 0.816 119 A HN 0.300 nan 8.150 nan 0.000 0.444 120 R N -0.444 120.189 120.500 0.221 0.000 2.115 120 R HA -0.012 4.328 4.340 0.000 0.000 0.230 120 R C 2.268 178.640 176.300 0.120 0.000 1.111 120 R CA 1.105 57.313 56.100 0.181 0.000 0.976 120 R CB -0.357 30.010 30.300 0.111 0.000 0.870 120 R HN 0.487 nan 8.270 nan 0.000 0.445 121 A N 0.611 123.493 122.820 0.105 0.000 2.119 121 A HA -0.120 4.200 4.320 0.000 0.000 0.217 121 A C 1.750 179.388 177.584 0.089 0.000 1.153 121 A CA 0.853 52.940 52.037 0.084 0.000 0.692 121 A CB -0.115 18.923 19.000 0.063 0.000 0.799 121 A HN 0.295 nan 8.150 nan 0.000 0.458 122 Q N -2.036 117.830 119.800 0.111 0.000 2.435 122 Q HA -0.016 4.324 4.340 0.000 0.000 0.207 122 Q C 1.490 177.528 176.000 0.064 0.000 0.956 122 Q CA 0.529 56.383 55.803 0.086 0.000 0.917 122 Q CB -0.121 28.679 28.738 0.103 0.000 0.997 122 Q HN 0.776 nan 8.270 nan 0.000 0.497 123 F N 1.080 120.982 119.950 -0.081 0.000 2.098 123 F HA -0.141 4.386 4.527 -0.000 0.000 0.294 123 F C 1.142 176.898 175.800 -0.074 0.000 1.107 123 F CA 1.165 59.084 58.000 -0.135 0.000 1.234 123 F CB 0.240 39.117 39.000 -0.205 0.000 1.002 123 F HN -0.074 nan 8.300 nan 0.000 0.472 143 D N 1.904 122.300 120.400 -0.007 0.000 2.506 143 D HA 0.628 5.268 4.640 0.000 0.000 0.254 143 D C -1.003 175.260 176.300 -0.061 0.000 1.089 143 D CA -0.330 53.649 54.000 -0.035 0.000 1.050 143 D CB 2.503 43.256 40.800 -0.078 0.000 1.221 143 D HN 0.590 nan 8.370 nan 0.000 0.589 144 D N -0.440 119.907 120.400 -0.088 0.000 2.505 144 D HA 0.398 5.038 4.640 0.000 0.000 0.249 144 D C -1.086 175.151 176.300 -0.105 0.000 1.082 144 D CA -0.479 53.481 54.000 -0.067 0.000 0.839 144 D CB 0.787 41.571 40.800 -0.027 0.000 1.317 144 D HN 0.437 nan 8.370 nan 0.000 0.497 145 C N 3.289 122.553 119.300 -0.060 0.000 2.707 145 C HA 0.918 5.378 4.460 0.000 0.000 0.313 145 C C -1.289 173.761 174.990 0.100 0.000 1.209 145 C CA -0.981 58.017 59.018 -0.032 0.000 1.635 145 C CB 0.323 28.018 27.740 -0.074 0.000 2.206 145 C HN 0.625 nan 8.230 nan 0.000 0.485 146 L N 3.063 124.408 121.223 0.204 0.000 2.385 146 L HA 0.656 4.996 4.340 0.000 0.000 0.273 146 L C -0.317 176.658 176.870 0.174 0.000 0.990 146 L CA -0.098 54.870 54.840 0.213 0.000 0.821 146 L CB 1.287 43.507 42.059 0.268 0.000 1.279 146 L HN 1.143 nan 8.230 nan 0.000 0.412 147 C N 5.208 124.552 119.300 0.073 0.000 2.576 147 C HA 0.539 4.999 4.460 0.000 0.000 0.401 147 C C 0.326 175.161 174.990 -0.259 0.000 1.314 147 C CA -0.471 58.412 59.018 -0.225 0.000 1.855 147 C CB -0.260 27.349 27.740 -0.219 0.000 2.537 147 C HN 0.593 nan 8.230 nan 0.000 0.578 148 V N 8.061 127.746 119.914 -0.383 0.000 2.217 148 V HA 0.257 4.377 4.120 0.000 0.000 0.264 148 V C 0.378 176.291 176.094 -0.303 0.000 1.107 148 V CA 0.116 62.168 62.300 -0.413 0.000 0.913 148 V CB 0.423 31.834 31.823 -0.686 0.000 1.153 148 V HN 0.996 nan 8.190 nan 0.000 0.469 149 D N 2.455 122.727 120.400 -0.213 0.000 2.457 149 D HA 0.129 4.769 4.640 0.000 0.000 0.254 149 D C 0.369 176.618 176.300 -0.084 0.000 1.097 149 D CA 0.014 53.941 54.000 -0.121 0.000 0.870 149 D CB 0.954 41.702 40.800 -0.087 0.000 1.253 149 D HN 0.400 nan 8.370 nan 0.000 0.500 150 L N 1.483 122.617 121.223 -0.149 0.000 2.404 150 L HA 0.537 4.877 4.340 0.000 0.000 0.272 150 L C -1.730 175.042 176.870 -0.163 0.000 0.980 150 L CA -0.786 53.903 54.840 -0.252 0.000 0.836 150 L CB 2.177 44.042 42.059 -0.324 0.000 1.238 150 L HN -0.233 nan 8.230 nan 0.000 0.408 151 V N 3.239 123.084 119.914 -0.115 0.000 2.524 151 V HA 0.293 4.413 4.120 0.000 0.000 0.297 151 V C -0.770 175.344 176.094 0.032 0.000 1.035 151 V CA -0.741 61.544 62.300 -0.025 0.000 0.867 151 V CB 1.666 33.497 31.823 0.013 0.000 1.004 151 V HN 0.804 nan 8.190 nan 0.000 0.426 152 D N 4.435 124.854 120.400 0.032 0.000 2.697 152 D HA -0.195 4.445 4.640 0.000 0.000 0.235 152 D C 0.860 177.208 176.300 0.079 0.000 1.167 152 D CA 1.161 55.202 54.000 0.068 0.000 0.656 152 D CB -0.815 40.052 40.800 0.111 0.000 1.025 152 D HN 0.842 nan 8.370 nan 0.000 0.419 153 N N -0.993 117.666 118.700 -0.068 0.000 2.741 153 N HA -0.258 4.482 4.740 0.000 0.000 0.251 153 N C -0.559 174.737 175.510 -0.356 0.000 1.112 153 N CA 1.140 54.069 53.050 -0.203 0.000 0.750 153 N CB -1.201 37.185 38.487 -0.167 0.000 1.119 153 N HN 0.624 nan 8.380 nan 0.000 0.561 154 H N -0.946 118.021 119.070 -0.173 0.000 2.529 154 H HA 0.409 4.965 4.556 0.000 0.000 0.348 154 H C -0.471 174.751 175.328 -0.177 0.000 1.079 154 H CA -0.374 55.614 56.048 -0.100 0.000 1.198 154 H CB 0.668 30.417 29.762 -0.021 0.000 1.521 154 H HN 0.002 nan 8.280 nan 0.000 0.514 155 Y N 1.472 121.824 120.300 0.087 0.000 2.304 155 Y HA 0.298 4.848 4.550 -0.000 0.000 0.328 155 Y C 0.033 175.961 175.900 0.046 0.000 1.123 155 Y CA -0.568 57.555 58.100 0.038 0.000 1.218 155 Y CB 1.009 39.475 38.460 0.011 0.000 1.207 155 Y HN 0.320 nan 8.280 nan 0.000 0.495 156 V N 3.805 123.808 119.914 0.149 0.000 2.364 156 V HA 0.349 4.469 4.120 0.000 0.000 0.272 156 V C 0.006 176.148 176.094 0.080 0.000 1.036 156 V CA -0.591 61.754 62.300 0.075 0.000 0.880 156 V CB 0.826 32.636 31.823 -0.021 0.000 0.991 156 V HN 0.901 nan 8.190 nan 0.000 0.460 157 T N 3.713 118.332 114.554 0.108 0.000 2.908 157 T HA 0.834 5.184 4.350 0.000 0.000 0.290 157 T C -0.821 173.968 174.700 0.147 0.000 1.034 157 T CA -0.800 61.360 62.100 0.100 0.000 1.010 157 T CB 1.738 70.658 68.868 0.086 0.000 1.068 157 T HN 0.287 nan 8.240 nan 0.000 0.481 158 L N 1.427 122.733 121.223 0.139 0.000 2.346 158 L HA 0.646 4.986 4.340 0.000 0.000 0.276 158 L C -0.013 177.059 176.870 0.337 0.000 1.006 158 L CA -0.800 54.168 54.840 0.213 0.000 0.817 158 L CB 1.965 44.073 42.059 0.083 0.000 1.272 158 L HN 0.787 nan 8.230 nan 0.000 0.421 159 E N 2.761 123.206 120.200 0.408 0.000 2.218 159 E HA 0.248 4.598 4.350 0.000 0.000 0.263 159 E C -1.575 175.204 176.600 0.299 0.000 0.879 159 E CA -0.789 55.824 56.400 0.355 0.000 0.762 159 E CB 1.796 31.697 29.700 0.335 0.000 1.166 159 E HN 0.424 nan 8.360 nan 0.000 0.415 160 F N 5.198 125.179 119.950 0.051 0.000 2.506 160 F HA 0.097 4.624 4.527 -0.000 0.000 0.371 160 F C 0.540 176.290 175.800 -0.084 0.000 1.078 160 F CA 0.436 58.273 58.000 -0.272 0.000 1.195 160 F CB 0.672 39.420 39.000 -0.421 0.000 1.099 160 F HN 0.527 nan 8.300 nan 0.000 0.548 161 D N 2.437 122.432 120.400 -0.676 0.000 2.516 161 D HA 0.173 4.813 4.640 0.000 0.000 0.241 161 D C 1.328 177.261 176.300 -0.612 0.000 1.246 161 D CA 0.516 54.247 54.000 -0.448 0.000 0.808 161 D CB 0.029 40.773 40.800 -0.093 0.000 1.147 161 D HN 0.815 nan 8.370 nan 0.000 0.527 162 G N 0.466 108.629 108.800 -1.063 0.000 2.199 162 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 162 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 162 G C 0.017 174.708 174.900 -0.348 0.000 0.982 162 G CA 0.203 44.896 45.100 -0.678 0.000 0.632 162 G HN 0.433 nan 8.290 nan 0.000 0.529 163 E N 1.014 121.007 120.200 -0.345 0.000 2.360 163 E HA 0.351 4.701 4.350 0.000 0.000 0.269 163 E C 0.218 176.660 176.600 -0.262 0.000 1.022 163 E CA -0.034 56.135 56.400 -0.385 0.000 0.887 163 E CB 0.445 29.652 29.700 -0.822 0.000 0.990 163 E HN 0.284 nan 8.360 nan 0.000 0.426 164 Q N 1.979 121.677 119.800 -0.170 0.000 2.226 164 Q HA 0.285 4.625 4.340 0.000 0.000 0.256 164 Q C -0.768 175.206 176.000 -0.045 0.000 0.962 164 Q CA -0.383 55.384 55.803 -0.061 0.000 0.887 164 Q CB 2.048 30.768 28.738 -0.029 0.000 1.282 164 Q HN 0.487 nan 8.270 nan 0.000 0.449 165 Q N 2.136 121.938 119.800 0.002 0.000 2.274 165 Q HA 0.405 4.745 4.340 0.000 0.000 0.268 165 Q C -2.430 173.575 176.000 0.009 0.000 1.015 165 Q CA -1.705 54.090 55.803 -0.013 0.000 0.775 165 Q CB 1.905 30.573 28.738 -0.117 0.000 1.256 165 Q HN 0.332 nan 8.270 nan 0.000 0.442 166 P HA 0.073 nan 4.420 nan 0.000 0.276 166 P C -0.489 176.847 177.300 0.059 0.000 1.230 166 P CA -0.252 62.866 63.100 0.031 0.000 0.776 166 P CB 0.709 32.420 31.700 0.018 0.000 0.888 167 L N 4.203 125.479 121.223 0.089 0.000 2.391 167 L HA 0.163 4.503 4.340 0.000 0.000 0.249 167 L C 0.010 177.014 176.870 0.225 0.000 1.308 167 L CA -0.306 54.641 54.840 0.178 0.000 1.209 167 L CB -0.442 41.716 42.059 0.165 0.000 1.401 167 L HN 0.225 nan 8.230 nan 0.000 0.416 168 V N 0.786 120.790 119.914 0.150 0.000 2.962 168 V HA 0.674 4.794 4.120 0.000 0.000 0.313 168 V C -2.636 173.431 176.094 -0.046 0.000 1.099 168 V CA -2.456 59.817 62.300 -0.046 0.000 0.971 168 V CB 1.541 33.313 31.823 -0.085 0.000 1.028 168 V HN 0.244 nan 8.190 nan 0.000 0.430 169 P HA 0.249 nan 4.420 nan 0.000 0.268 169 P C -0.156 177.092 177.300 -0.086 0.000 1.205 169 P CA 0.130 63.138 63.100 -0.153 0.000 0.771 169 P CB 0.538 32.037 31.700 -0.334 0.000 0.858 170 D N 0.185 120.540 120.400 -0.074 0.000 2.224 170 D HA -0.001 4.639 4.640 0.000 0.000 0.205 170 D C 0.067 176.323 176.300 -0.072 0.000 0.965 170 D CA 1.293 55.257 54.000 -0.061 0.000 0.852 170 D CB 0.038 40.824 40.800 -0.025 0.000 0.947 170 D HN 0.447 nan 8.370 nan 0.000 0.494 171 W N 0.697 121.725 121.300 -0.454 0.000 3.571 171 W HA 0.273 4.933 4.660 0.000 0.000 0.294 171 W C -1.771 174.609 176.519 -0.231 0.000 1.257 171 W CA -0.914 56.229 57.345 -0.337 0.000 1.206 171 W CB 0.997 30.213 29.460 -0.408 0.000 1.325 171 W HN -0.355 nan 8.180 nan 0.000 0.546 172 K N 4.342 124.089 120.400 -1.089 0.000 2.477 172 K HA 0.964 5.284 4.320 0.000 0.000 0.255 172 K C -0.296 175.350 176.600 -1.590 0.000 0.952 172 K CA -0.468 55.123 56.287 -1.160 0.000 0.826 172 K CB 2.394 34.588 32.500 -0.509 0.000 1.331 172 K HN 1.039 nan 8.250 nan 0.000 0.437 173 G N 0.691 108.782 108.800 -1.181 0.000 2.491 173 G HA2 0.095 4.055 3.960 0.000 0.000 0.183 173 G HA3 0.095 4.055 3.960 0.000 0.000 0.183 173 G C -2.283 172.615 174.900 -0.004 0.000 1.221 173 G CA -0.613 44.167 45.100 -0.533 0.000 0.996 173 G HN 0.593 nan 8.290 nan 0.000 0.474 174 Y N 1.310 121.715 120.300 0.175 0.000 2.373 174 Y HA 0.721 5.271 4.550 -0.000 0.000 0.327 174 Y C -0.602 175.483 175.900 0.307 0.000 1.036 174 Y CA -0.734 57.487 58.100 0.201 0.000 1.265 174 Y CB 2.102 40.566 38.460 0.008 0.000 1.108 174 Y HN 0.548 nan 8.280 nan 0.000 0.471 175 Q N 8.513 128.365 119.800 0.086 0.000 2.394 175 Q HA 0.515 4.855 4.340 0.000 0.000 0.261 175 Q C -2.938 172.907 176.000 -0.259 0.000 1.023 175 Q CA -2.559 53.228 55.803 -0.027 0.000 0.720 175 Q CB 1.730 30.453 28.738 -0.025 0.000 1.241 175 Q HN 0.338 nan 8.270 nan 0.000 0.483 176 P HA -0.043 nan 4.420 nan 0.000 0.264 176 P C -0.613 176.493 177.300 -0.322 0.000 1.193 176 P CA 0.148 63.081 63.100 -0.278 0.000 0.763 176 P CB 0.478 32.092 31.700 -0.144 0.000 0.810 177 L N 6.048 127.027 121.223 -0.406 0.000 2.380 177 L HA 0.232 4.572 4.340 0.000 0.000 0.273 177 L C -1.505 175.146 176.870 -0.365 0.000 1.138 177 L CA -1.468 53.029 54.840 -0.572 0.000 0.832 177 L CB 0.374 42.088 42.059 -0.575 0.000 1.124 177 L HN 0.256 nan 8.230 nan 0.000 0.454 178 P HA 0.093 nan 4.420 nan 0.000 0.274 178 P C -0.364 176.856 177.300 -0.134 0.000 1.231 178 P CA -0.380 62.623 63.100 -0.161 0.000 0.790 178 P CB 0.537 32.190 31.700 -0.078 0.000 0.951 179 E N 0.587 120.735 120.200 -0.086 0.000 2.368 179 E HA 0.239 4.589 4.350 0.000 0.000 0.188 179 E C 0.994 177.571 176.600 -0.038 0.000 1.061 179 E CA -0.574 55.786 56.400 -0.066 0.000 0.933 179 E CB -0.275 29.391 29.700 -0.057 0.000 1.091 179 E HN 0.471 nan 8.360 nan 0.000 0.458 180 G N 0.000 108.784 108.800 -0.026 0.000 5.446 180 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 180 G CA 0.000 45.094 45.100 -0.009 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925