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 2wh6_1_A DATA FIRST_RESID 2 DATA SEQUENCE AYSTREILLA LCIRDSRVHG NGTLHPVLEL AARETPLRLS PEDTVVLRYH DATA SEQUENCE VLLEEIIERN SETFTETWNR FITHTEHVDL DFNSVFLEIF HRGDPSLGRA DATA SEQUENCE LAWMAWCMHA CRTLCCNQST PYYVVDLSVR GMLEASEGLD GWIHQQGGWS DATA SEQUENCE TLIEDNI 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.519 177.584 -0.108 0.000 1.274 2 A CA 0.000 51.993 52.037 -0.074 0.000 0.836 2 A CB 0.000 18.933 19.000 -0.112 0.000 0.831 3 Y N 2.174 122.555 120.300 0.136 0.000 2.359 3 Y HA 0.433 4.988 4.550 0.008 0.000 0.330 3 Y C 1.416 177.430 175.900 0.190 0.000 1.143 3 Y CA 0.435 58.613 58.100 0.130 0.000 1.318 3 Y CB 0.764 39.290 38.460 0.109 0.000 1.234 3 Y HN 0.401 nan 8.280 nan 0.000 0.522 4 S N 0.282 116.159 115.700 0.295 0.000 2.614 4 S HA 0.117 4.592 4.470 0.008 0.000 0.265 4 S C 1.047 175.796 174.600 0.250 0.000 1.303 4 S CA -0.354 57.995 58.200 0.248 0.000 1.000 4 S CB 1.124 64.415 63.200 0.151 0.000 0.935 4 S HN 0.712 nan 8.310 nan 0.000 0.551 5 T N 1.139 115.883 114.554 0.317 0.000 2.788 5 T HA -0.119 4.235 4.350 0.008 0.000 0.268 5 T C 1.877 176.594 174.700 0.028 0.000 1.044 5 T CA 1.662 63.914 62.100 0.253 0.000 1.139 5 T CB -0.409 68.716 68.868 0.429 0.000 0.867 5 T HN 0.730 nan 8.240 nan 0.000 0.454 6 R N 1.153 121.685 120.500 0.055 0.000 2.083 6 R HA -0.119 4.226 4.340 0.008 0.000 0.237 6 R C 2.281 178.556 176.300 -0.042 0.000 1.137 6 R CA 1.705 57.805 56.100 -0.000 0.000 0.951 6 R CB -0.130 30.177 30.300 0.011 0.000 0.851 6 R HN 0.472 nan 8.270 nan 0.000 0.434 7 E N 0.157 120.351 120.200 -0.010 0.000 2.051 7 E HA -0.199 4.155 4.350 0.008 0.000 0.192 7 E C 2.038 178.556 176.600 -0.137 0.000 0.991 7 E CA 1.316 57.695 56.400 -0.035 0.000 0.799 7 E CB -0.047 29.687 29.700 0.057 0.000 0.748 7 E HN 0.345 nan 8.360 nan 0.000 0.449 8 I N 0.862 121.304 120.570 -0.213 0.000 2.142 8 I HA -0.241 3.933 4.170 0.008 0.000 0.240 8 I C 2.558 178.459 176.117 -0.360 0.000 1.078 8 I CA 0.950 62.010 61.300 -0.401 0.000 1.343 8 I CB -0.815 36.685 38.000 -0.833 0.000 1.046 8 I HN 0.204 nan 8.210 nan 0.000 0.405 9 L N 0.687 121.719 121.223 -0.319 0.000 2.046 9 L HA -0.192 4.152 4.340 0.008 0.000 0.208 9 L C 2.316 179.075 176.870 -0.184 0.000 1.077 9 L CA 1.597 56.291 54.840 -0.243 0.000 0.747 9 L CB -0.795 41.160 42.059 -0.174 0.000 0.896 9 L HN 0.157 nan 8.230 nan 0.000 0.432 10 L N -0.234 120.897 121.223 -0.154 0.000 2.056 10 L HA -0.023 4.322 4.340 0.008 0.000 0.207 10 L C 2.480 179.276 176.870 -0.124 0.000 1.078 10 L CA 2.007 56.770 54.840 -0.128 0.000 0.749 10 L CB -1.138 40.862 42.059 -0.098 0.000 0.901 10 L HN 0.257 nan 8.230 nan 0.000 0.433 11 A N -0.451 122.286 122.820 -0.139 0.000 1.902 11 A HA -0.172 4.152 4.320 0.008 0.000 0.217 11 A C 2.275 179.788 177.584 -0.118 0.000 1.181 11 A CA 1.997 53.954 52.037 -0.133 0.000 0.623 11 A CB -0.903 17.998 19.000 -0.166 0.000 0.818 11 A HN 0.506 nan 8.150 nan 0.000 0.443 12 L N -0.909 120.241 121.223 -0.121 0.000 2.046 12 L HA -0.252 4.093 4.340 0.008 0.000 0.208 12 L C 2.709 179.553 176.870 -0.044 0.000 1.077 12 L CA 1.346 56.153 54.840 -0.055 0.000 0.747 12 L CB -0.604 41.417 42.059 -0.063 0.000 0.896 12 L HN 0.497 nan 8.230 nan 0.000 0.432 13 C N -0.305 118.938 119.300 -0.095 0.000 2.446 13 C HA -0.113 4.352 4.460 0.008 0.000 0.277 13 C C 2.703 177.638 174.990 -0.091 0.000 1.275 13 C CA 0.315 59.269 59.018 -0.107 0.000 1.727 13 C CB -0.594 27.053 27.740 -0.155 0.000 2.010 13 C HN 0.419 nan 8.230 nan 0.000 0.486 14 I N 0.795 121.311 120.570 -0.090 0.000 2.179 14 I HA -0.193 3.982 4.170 0.008 0.000 0.242 14 I C 2.806 178.873 176.117 -0.083 0.000 1.088 14 I CA 1.431 62.686 61.300 -0.075 0.000 1.357 14 I CB -0.478 37.479 38.000 -0.071 0.000 1.051 14 I HN 0.200 nan 8.210 nan 0.000 0.409 15 R N 1.439 121.870 120.500 -0.115 0.000 2.096 15 R HA -0.266 4.078 4.340 0.008 0.000 0.240 15 R C 1.813 177.991 176.300 -0.203 0.000 1.139 15 R CA 2.266 58.257 56.100 -0.183 0.000 0.952 15 R CB -0.888 29.261 30.300 -0.253 0.000 0.854 15 R HN 0.348 nan 8.270 nan 0.000 0.436 16 D N -0.899 119.423 120.400 -0.130 0.000 2.149 16 D HA -0.096 4.548 4.640 0.008 0.000 0.198 16 D C 1.625 178.001 176.300 0.128 0.000 0.990 16 D CA 1.729 55.777 54.000 0.079 0.000 0.839 16 D CB -0.096 40.794 40.800 0.150 0.000 0.948 16 D HN 0.254 nan 8.370 nan 0.000 0.460 17 S N -0.474 115.235 115.700 0.014 0.000 2.368 17 S HA -0.087 4.387 4.470 0.008 0.000 0.225 17 S C 1.879 176.499 174.600 0.032 0.000 1.030 17 S CA 0.541 58.755 58.200 0.023 0.000 0.999 17 S CB -0.119 63.073 63.200 -0.013 0.000 0.844 17 S HN 0.256 nan 8.310 nan 0.000 0.459 18 R N 1.178 121.671 120.500 -0.012 0.000 2.193 18 R HA -0.042 4.302 4.340 0.008 0.000 0.229 18 R C 1.868 178.149 176.300 -0.032 0.000 1.110 18 R CA 1.104 57.186 56.100 -0.030 0.000 0.988 18 R CB -0.868 29.396 30.300 -0.059 0.000 0.871 18 R HN 0.555 nan 8.270 nan 0.000 0.458 19 V N -2.822 117.079 119.914 -0.021 0.000 3.427 19 V HA 0.282 4.407 4.120 0.008 0.000 0.305 19 V C 0.344 176.321 176.094 -0.196 0.000 1.412 19 V CA -0.310 61.937 62.300 -0.089 0.000 1.086 19 V CB -0.179 31.572 31.823 -0.121 0.000 0.964 19 V HN 0.060 nan 8.190 nan 0.000 0.439 20 H N 0.175 119.236 119.070 -0.016 0.000 2.622 20 H HA 0.612 5.173 4.556 0.007 0.000 0.363 20 H C 1.070 176.390 175.328 -0.013 0.000 1.151 20 H CA 0.044 56.087 56.048 -0.009 0.000 1.184 20 H CB 2.117 31.873 29.762 -0.010 0.000 1.643 20 H HN 0.350 nan 8.280 nan 0.000 0.531 21 G N 2.287 111.142 108.800 0.091 0.000 2.651 21 G HA2 -0.453 3.511 3.960 0.008 0.000 0.315 21 G HA3 -0.453 3.511 3.960 0.008 0.000 0.315 21 G C 0.774 175.688 174.900 0.023 0.000 1.258 21 G CA 1.049 46.179 45.100 0.049 0.000 1.002 21 G HN 0.810 nan 8.290 nan 0.000 0.551 22 N N 2.116 120.828 118.700 0.020 0.000 2.512 22 N HA 0.315 5.060 4.740 0.008 0.000 0.183 22 N C 1.783 177.295 175.510 0.003 0.000 1.073 22 N CA 1.324 54.379 53.050 0.008 0.000 0.911 22 N CB -0.039 38.452 38.487 0.006 0.000 0.964 22 N HN 1.880 nan 8.380 nan 0.000 0.447 23 G N 0.168 108.973 108.800 0.009 0.000 2.155 23 G HA2 -0.298 3.667 3.960 0.008 0.000 0.257 23 G HA3 -0.298 3.667 3.960 0.008 0.000 0.257 23 G C 0.119 175.018 174.900 -0.001 0.000 0.983 23 G CA 0.630 45.730 45.100 0.000 0.000 0.676 23 G HN 0.342 nan 8.290 nan 0.000 0.528 24 T N 0.809 115.365 114.554 0.004 0.000 2.922 24 T HA 0.609 4.963 4.350 0.008 0.000 0.285 24 T C 0.618 175.323 174.700 0.008 0.000 1.005 24 T CA -0.343 61.758 62.100 0.000 0.000 1.061 24 T CB 1.528 70.394 68.868 -0.003 0.000 1.007 24 T HN 0.258 nan 8.240 nan 0.000 0.502 25 L N 2.341 123.567 121.223 0.005 0.000 2.275 25 L HA 0.347 4.692 4.340 0.008 0.000 0.288 25 L C 0.480 177.373 176.870 0.040 0.000 1.046 25 L CA -0.854 53.999 54.840 0.022 0.000 0.805 25 L CB 0.802 42.867 42.059 0.010 0.000 1.193 25 L HN 0.751 nan 8.230 nan 0.000 0.426 26 H N 5.509 124.569 119.070 -0.017 0.000 2.972 26 H HA 0.009 4.569 4.556 0.006 0.000 0.343 26 H C -1.554 173.788 175.328 0.023 0.000 1.054 26 H CA -0.518 55.531 56.048 0.001 0.000 1.412 26 H CB 1.103 30.848 29.762 -0.028 0.000 1.385 26 H HN 0.330 nan 8.280 nan 0.000 0.600 27 P HA -0.226 nan 4.420 nan 0.000 0.217 27 P C 1.440 178.876 177.300 0.227 0.000 1.148 27 P CA 0.972 64.122 63.100 0.083 0.000 0.834 27 P CB 0.131 31.880 31.700 0.082 0.000 0.783 28 V N -0.759 119.415 119.914 0.433 0.000 2.515 28 V HA -0.197 3.928 4.120 0.008 0.000 0.250 28 V C 2.484 178.619 176.094 0.068 0.000 1.058 28 V CA 1.486 63.900 62.300 0.190 0.000 1.064 28 V CB -1.039 30.786 31.823 0.004 0.000 0.675 28 V HN 0.082 nan 8.190 nan 0.000 0.461 29 L N -0.682 120.586 121.223 0.075 0.000 2.109 29 L HA -0.067 4.277 4.340 0.008 0.000 0.207 29 L C 2.688 179.567 176.870 0.014 0.000 1.086 29 L CA 1.023 55.868 54.840 0.008 0.000 0.760 29 L CB -0.599 41.457 42.059 -0.004 0.000 0.910 29 L HN 0.318 nan 8.230 nan 0.000 0.437 30 E N 0.484 120.706 120.200 0.038 0.000 2.058 30 E HA -0.277 4.077 4.350 0.008 0.000 0.194 30 E C 2.215 178.832 176.600 0.028 0.000 0.997 30 E CA 1.344 57.760 56.400 0.026 0.000 0.801 30 E CB -0.427 29.291 29.700 0.030 0.000 0.746 30 E HN 0.468 nan 8.360 nan 0.000 0.450 31 L N 0.628 121.880 121.223 0.049 0.000 2.017 31 L HA -0.152 4.192 4.340 0.008 0.000 0.208 31 L C 2.402 179.286 176.870 0.023 0.000 1.073 31 L CA 1.730 56.598 54.840 0.047 0.000 0.745 31 L CB -0.290 41.818 42.059 0.081 0.000 0.894 31 L HN 0.064 nan 8.230 nan 0.000 0.432 32 A N -0.168 122.656 122.820 0.008 0.000 1.933 32 A HA -0.147 4.177 4.320 0.008 0.000 0.218 32 A C 2.439 180.016 177.584 -0.012 0.000 1.175 32 A CA 1.609 53.638 52.037 -0.013 0.000 0.628 32 A CB -0.936 18.040 19.000 -0.040 0.000 0.814 32 A HN 0.614 nan 8.150 nan 0.000 0.444 33 A N -0.277 122.537 122.820 -0.011 0.000 1.902 33 A HA -0.183 4.142 4.320 0.008 0.000 0.217 33 A C 2.256 179.841 177.584 0.000 0.000 1.181 33 A CA 1.765 53.796 52.037 -0.010 0.000 0.623 33 A CB -0.497 18.495 19.000 -0.012 0.000 0.818 33 A HN 0.558 nan 8.150 nan 0.000 0.443 34 R N -0.644 119.860 120.500 0.007 0.000 2.081 34 R HA -0.122 4.223 4.340 0.008 0.000 0.235 34 R C 1.635 177.942 176.300 0.012 0.000 1.131 34 R CA 1.601 57.707 56.100 0.011 0.000 0.960 34 R CB -0.109 30.200 30.300 0.015 0.000 0.856 34 R HN 0.438 nan 8.270 nan 0.000 0.436 35 E N -0.463 119.744 120.200 0.011 0.000 2.318 35 E HA -0.023 4.332 4.350 0.008 0.000 0.193 35 E C 1.720 178.326 176.600 0.009 0.000 0.998 35 E CA 0.704 57.111 56.400 0.012 0.000 0.859 35 E CB 0.164 29.872 29.700 0.014 0.000 0.812 35 E HN 0.340 nan 8.360 nan 0.000 0.492 36 T N 2.043 116.601 114.554 0.006 0.000 2.542 36 T HA -0.041 4.313 4.350 0.008 0.000 0.257 36 T C -1.595 173.115 174.700 0.016 0.000 1.111 36 T CA 1.139 63.243 62.100 0.007 0.000 1.203 36 T CB -0.914 67.955 68.868 0.001 0.000 0.866 36 T HN 0.204 nan 8.240 nan 0.000 0.399 37 P HA 0.553 nan 4.420 nan 0.000 0.302 37 P C -1.612 175.704 177.300 0.026 0.000 1.364 37 P CA -0.902 62.210 63.100 0.020 0.000 1.045 37 P CB 1.226 32.940 31.700 0.023 0.000 1.368 38 L N 3.154 124.386 121.223 0.015 0.000 2.313 38 L HA 0.306 4.651 4.340 0.008 0.000 0.282 38 L C 0.940 177.828 176.870 0.030 0.000 1.092 38 L CA 0.466 55.312 54.840 0.011 0.000 0.831 38 L CB 0.080 42.128 42.059 -0.018 0.000 1.159 38 L HN 0.304 nan 8.230 nan 0.000 0.442 39 R N 4.301 124.844 120.500 0.072 0.000 2.437 39 R HA 0.259 4.603 4.340 0.008 0.000 0.257 39 R C -0.723 175.639 176.300 0.103 0.000 0.927 39 R CA -0.551 55.618 56.100 0.115 0.000 1.078 39 R CB 0.294 30.699 30.300 0.175 0.000 1.161 39 R HN 0.407 nan 8.270 nan 0.000 0.529 40 L N 1.039 122.225 121.223 -0.061 0.000 2.307 40 L HA 0.330 4.675 4.340 0.008 0.000 0.284 40 L C -0.101 176.662 176.870 -0.178 0.000 1.023 40 L CA -0.430 54.228 54.840 -0.303 0.000 0.810 40 L CB 1.922 43.615 42.059 -0.610 0.000 1.231 40 L HN -0.140 nan 8.230 nan 0.000 0.423 41 S N 5.962 121.574 115.700 -0.146 0.000 2.549 41 S HA 0.355 4.830 4.470 0.008 0.000 0.279 41 S C -1.549 172.986 174.600 -0.110 0.000 1.321 41 S CA -0.956 57.187 58.200 -0.094 0.000 1.054 41 S CB 0.702 63.867 63.200 -0.058 0.000 0.899 41 S HN 0.662 nan 8.310 nan 0.000 0.497 42 P HA -0.032 nan 4.420 nan 0.000 0.225 42 P C 0.475 177.725 177.300 -0.084 0.000 1.148 42 P CA 0.977 64.020 63.100 -0.095 0.000 0.779 42 P CB 0.117 31.764 31.700 -0.090 0.000 0.780 43 E N -0.549 119.611 120.200 -0.067 0.000 2.474 43 E HA 0.009 4.363 4.350 0.008 0.000 0.195 43 E C 0.415 176.993 176.600 -0.037 0.000 1.039 43 E CA -0.222 56.147 56.400 -0.052 0.000 0.881 43 E CB 0.005 29.680 29.700 -0.042 0.000 0.970 43 E HN 0.282 nan 8.360 nan 0.000 0.486 44 D N 1.304 121.677 120.400 -0.046 0.000 2.455 44 D HA -0.063 4.582 4.640 0.008 0.000 0.241 44 D C 1.356 177.653 176.300 -0.006 0.000 1.138 44 D CA 0.420 54.401 54.000 -0.031 0.000 0.877 44 D CB 1.428 42.186 40.800 -0.069 0.000 1.187 44 D HN 0.074 nan 8.370 nan 0.000 0.451 45 T N 0.535 115.097 114.554 0.014 0.000 2.759 45 T HA -0.202 4.152 4.350 0.008 0.000 0.269 45 T C 1.958 176.686 174.700 0.046 0.000 1.042 45 T CA 1.256 63.370 62.100 0.025 0.000 1.140 45 T CB -0.436 68.447 68.868 0.026 0.000 0.864 45 T HN 0.293 nan 8.240 nan 0.000 0.455 46 V N 1.050 121.007 119.914 0.071 0.000 2.407 46 V HA -0.118 4.006 4.120 0.008 0.000 0.248 46 V C 2.641 178.856 176.094 0.201 0.000 1.055 46 V CA 1.733 64.120 62.300 0.145 0.000 1.049 46 V CB -0.511 31.435 31.823 0.205 0.000 0.662 46 V HN 0.508 nan 8.190 nan 0.000 0.455 47 V N 0.154 120.127 119.914 0.098 0.000 2.358 47 V HA -0.211 3.914 4.120 0.008 0.000 0.246 47 V C 2.381 178.543 176.094 0.113 0.000 1.047 47 V CA 2.184 64.535 62.300 0.084 0.000 1.035 47 V CB -0.590 31.216 31.823 -0.030 0.000 0.658 47 V HN 0.512 nan 8.190 nan 0.000 0.452 48 L N -0.481 120.781 121.223 0.064 0.000 2.083 48 L HA -0.175 4.169 4.340 0.008 0.000 0.209 48 L C 2.764 179.697 176.870 0.106 0.000 1.083 48 L CA 1.672 56.555 54.840 0.072 0.000 0.752 48 L CB -0.669 41.408 42.059 0.029 0.000 0.899 48 L HN 0.229 nan 8.230 nan 0.000 0.433 49 R N -0.961 119.576 120.500 0.061 0.000 2.066 49 R HA -0.145 4.199 4.340 0.008 0.000 0.232 49 R C 2.316 178.600 176.300 -0.026 0.000 1.131 49 R CA 1.548 57.642 56.100 -0.009 0.000 0.955 49 R CB -0.488 29.765 30.300 -0.079 0.000 0.851 49 R HN 0.248 nan 8.270 nan 0.000 0.432 50 Y N -0.194 120.153 120.300 0.078 0.000 2.224 50 Y HA -0.265 4.290 4.550 0.007 0.000 0.289 50 Y C 2.650 178.592 175.900 0.071 0.000 1.146 50 Y CA 1.610 59.754 58.100 0.073 0.000 1.182 50 Y CB -0.285 38.195 38.460 0.034 0.000 0.983 50 Y HN 0.270 nan 8.280 nan 0.000 0.524 51 H N -0.460 118.696 119.070 0.144 0.000 2.352 51 H HA -0.160 4.400 4.556 0.007 0.000 0.299 51 H C 2.120 177.489 175.328 0.069 0.000 1.097 51 H CA 1.988 58.086 56.048 0.083 0.000 1.311 51 H CB -0.089 29.703 29.762 0.049 0.000 1.377 51 H HN 0.211 nan 8.280 nan 0.000 0.504 52 V N 1.480 121.429 119.914 0.058 0.000 2.343 52 V HA -0.267 3.858 4.120 0.008 0.000 0.247 52 V C 3.028 179.104 176.094 -0.030 0.000 1.051 52 V CA 1.515 63.808 62.300 -0.012 0.000 1.036 52 V CB -0.643 31.194 31.823 0.024 0.000 0.654 52 V HN 0.334 nan 8.190 nan 0.000 0.451 53 L N -0.679 120.551 121.223 0.011 0.000 2.046 53 L HA -0.181 4.163 4.340 0.008 0.000 0.208 53 L C 2.433 179.328 176.870 0.041 0.000 1.077 53 L CA 1.546 56.407 54.840 0.034 0.000 0.747 53 L CB -0.553 41.552 42.059 0.077 0.000 0.896 53 L HN 0.309 nan 8.230 nan 0.000 0.432 54 L N -0.668 120.584 121.223 0.049 0.000 2.093 54 L HA -0.182 4.163 4.340 0.008 0.000 0.208 54 L C 2.478 179.320 176.870 -0.047 0.000 1.085 54 L CA 1.192 56.054 54.840 0.037 0.000 0.755 54 L CB -0.565 41.519 42.059 0.041 0.000 0.904 54 L HN 0.320 nan 8.230 nan 0.000 0.435 55 E N 0.318 120.427 120.200 -0.151 0.000 2.110 55 E HA -0.236 4.119 4.350 0.008 0.000 0.193 55 E C 2.058 178.604 176.600 -0.090 0.000 0.988 55 E CA 1.240 57.551 56.400 -0.149 0.000 0.804 55 E CB 0.019 29.595 29.700 -0.208 0.000 0.745 55 E HN 0.529 nan 8.360 nan 0.000 0.458 56 E N 0.464 120.622 120.200 -0.070 0.000 2.077 56 E HA -0.185 4.170 4.350 0.008 0.000 0.193 56 E C 2.129 178.677 176.600 -0.087 0.000 0.989 56 E CA 0.908 57.273 56.400 -0.059 0.000 0.800 56 E CB -0.080 29.601 29.700 -0.032 0.000 0.746 56 E HN 0.277 nan 8.360 nan 0.000 0.452 57 I N 0.904 121.428 120.570 -0.077 0.000 2.226 57 I HA -0.274 3.900 4.170 0.008 0.000 0.245 57 I C 2.328 178.232 176.117 -0.355 0.000 1.100 57 I CA 1.005 62.224 61.300 -0.134 0.000 1.374 57 I CB -0.237 37.757 38.000 -0.010 0.000 1.057 57 I HN 0.107 nan 8.210 nan 0.000 0.413 58 I N 0.636 121.017 120.570 -0.315 0.000 2.163 58 I HA -0.308 3.866 4.170 0.008 0.000 0.243 58 I C 2.501 178.398 176.117 -0.366 0.000 1.085 58 I CA 1.655 62.680 61.300 -0.458 0.000 1.347 58 I CB -0.461 37.480 38.000 -0.099 0.000 1.044 58 I HN 0.257 nan 8.210 nan 0.000 0.408 59 E N 0.516 120.598 120.200 -0.196 0.000 2.077 59 E HA -0.213 4.142 4.350 0.008 0.000 0.193 59 E C 2.349 178.858 176.600 -0.151 0.000 0.989 59 E CA 0.967 57.289 56.400 -0.130 0.000 0.800 59 E CB -0.126 29.530 29.700 -0.073 0.000 0.746 59 E HN 0.415 nan 8.360 nan 0.000 0.452 60 R N 0.492 120.891 120.500 -0.168 0.000 2.152 60 R HA -0.078 4.267 4.340 0.008 0.000 0.232 60 R C 0.549 176.743 176.300 -0.177 0.000 1.117 60 R CA 1.171 57.186 56.100 -0.142 0.000 0.981 60 R CB -0.078 30.151 30.300 -0.118 0.000 0.870 60 R HN 0.117 nan 8.270 nan 0.000 0.451 61 N N -0.756 117.754 118.700 -0.317 0.000 2.401 61 N HA 0.049 4.794 4.740 0.008 0.000 0.264 61 N C 0.393 175.709 175.510 -0.323 0.000 1.238 61 N CA -0.142 52.707 53.050 -0.335 0.000 0.889 61 N CB 1.209 39.398 38.487 -0.497 0.000 1.196 61 N HN -0.071 nan 8.380 nan 0.000 0.511 62 S N 1.115 116.686 115.700 -0.216 0.000 2.368 62 S HA -0.276 4.198 4.470 0.008 0.000 0.226 62 S C 1.943 176.529 174.600 -0.023 0.000 1.044 62 S CA 1.783 59.906 58.200 -0.129 0.000 1.062 62 S CB -0.029 63.134 63.200 -0.062 0.000 0.931 62 S HN 0.465 nan 8.310 nan 0.000 0.440 63 E N 0.181 120.385 120.200 0.008 0.000 2.107 63 E HA -0.036 4.318 4.350 0.008 0.000 0.191 63 E C 2.057 178.724 176.600 0.112 0.000 0.982 63 E CA 1.829 58.266 56.400 0.060 0.000 0.809 63 E CB -0.819 28.908 29.700 0.044 0.000 0.756 63 E HN 0.519 nan 8.360 nan 0.000 0.459 64 T N 0.409 115.036 114.554 0.121 0.000 2.788 64 T HA -0.093 4.262 4.350 0.008 0.000 0.268 64 T C 1.209 176.134 174.700 0.375 0.000 1.044 64 T CA 1.140 63.363 62.100 0.204 0.000 1.139 64 T CB -0.364 68.617 68.868 0.189 0.000 0.867 64 T HN 0.117 nan 8.240 nan 0.000 0.454 65 F N 1.901 121.857 119.950 0.009 0.000 2.146 65 F HA -0.047 4.484 4.527 0.007 0.000 0.298 65 F C 2.786 178.580 175.800 -0.009 0.000 1.096 65 F CA 0.625 58.597 58.000 -0.047 0.000 1.275 65 F CB -1.539 37.186 39.000 -0.457 0.000 1.008 65 F HN 0.112 nan 8.300 nan 0.000 0.480 66 T N -0.517 114.153 114.554 0.194 0.000 2.684 66 T HA -0.203 4.151 4.350 0.008 0.000 0.267 66 T C 1.908 176.785 174.700 0.294 0.000 1.036 66 T CA 1.695 63.973 62.100 0.296 0.000 1.148 66 T CB -0.284 68.713 68.868 0.215 0.000 0.863 66 T HN 0.285 nan 8.240 nan 0.000 0.436 67 E N 0.450 120.785 120.200 0.225 0.000 2.051 67 E HA -0.132 4.223 4.350 0.008 0.000 0.192 67 E C 2.695 179.419 176.600 0.208 0.000 0.991 67 E CA 1.661 58.170 56.400 0.181 0.000 0.799 67 E CB -0.183 29.596 29.700 0.131 0.000 0.748 67 E HN 0.665 nan 8.360 nan 0.000 0.449 68 T N -0.808 113.914 114.554 0.280 0.000 2.746 68 T HA -0.201 4.153 4.350 0.008 0.000 0.267 68 T C 1.704 176.695 174.700 0.484 0.000 1.039 68 T CA 0.874 63.171 62.100 0.329 0.000 1.142 68 T CB -0.671 68.391 68.868 0.323 0.000 0.866 68 T HN 0.415 nan 8.240 nan 0.000 0.444 69 W N 2.585 124.086 121.300 0.335 0.000 2.379 69 W HA -0.137 4.525 4.660 0.005 0.000 0.307 69 W C 1.671 178.309 176.519 0.199 0.000 1.200 69 W CA 1.070 58.519 57.345 0.173 0.000 1.297 69 W CB -0.372 29.055 29.460 -0.055 0.000 1.140 69 W HN 0.208 nan 8.180 nan 0.000 0.507 70 N N 0.895 119.624 118.700 0.049 0.000 2.120 70 N HA -0.218 4.526 4.740 0.008 0.000 0.188 70 N C 1.770 177.243 175.510 -0.062 0.000 1.024 70 N CA 1.957 54.967 53.050 -0.068 0.000 0.852 70 N CB -0.822 37.708 38.487 0.071 0.000 1.003 70 N HN 0.230 nan 8.380 nan 0.000 0.424 71 R N -0.086 120.432 120.500 0.031 0.000 2.081 71 R HA -0.053 4.291 4.340 0.008 0.000 0.235 71 R C 2.129 178.440 176.300 0.020 0.000 1.131 71 R CA 0.925 57.043 56.100 0.031 0.000 0.960 71 R CB -0.527 29.747 30.300 -0.043 0.000 0.856 71 R HN 0.199 nan 8.270 nan 0.000 0.436 72 F N 0.190 120.035 119.950 -0.175 0.000 2.075 72 F HA -0.163 4.368 4.527 0.007 0.000 0.297 72 F C 1.891 177.482 175.800 -0.348 0.000 1.113 72 F CA 1.535 59.397 58.000 -0.229 0.000 1.218 72 F CB -0.284 38.594 39.000 -0.203 0.000 0.984 72 F HN 0.082 nan 8.300 nan 0.000 0.472 73 I N 0.449 120.712 120.570 -0.511 0.000 2.676 73 I HA -0.161 4.013 4.170 0.008 0.000 0.259 73 I C 2.350 178.270 176.117 -0.327 0.000 1.194 73 I CA 1.842 62.802 61.300 -0.567 0.000 1.473 73 I CB -0.696 36.808 38.000 -0.827 0.000 1.096 73 I HN 0.405 nan 8.210 nan 0.000 0.443 74 T N -4.178 110.248 114.554 -0.213 0.000 3.081 74 T HA -0.001 4.354 4.350 0.008 0.000 0.255 74 T C 1.451 175.998 174.700 -0.254 0.000 1.113 74 T CA 0.852 62.849 62.100 -0.171 0.000 1.082 74 T CB -0.434 68.363 68.868 -0.118 0.000 0.939 74 T HN 0.365 nan 8.240 nan 0.000 0.506 75 H N 0.329 119.250 119.070 -0.249 0.000 2.750 75 H HA 0.377 4.938 4.556 0.008 0.000 0.263 75 H C 0.975 176.125 175.328 -0.297 0.000 0.964 75 H CA 0.192 56.103 56.048 -0.228 0.000 1.205 75 H CB 0.365 30.015 29.762 -0.187 0.000 1.454 75 H HN 0.280 nan 8.280 nan 0.000 0.503 76 T N 0.385 114.746 114.554 -0.322 0.000 2.907 76 T HA 0.038 4.392 4.350 0.008 0.000 0.298 76 T C 0.921 175.430 174.700 -0.317 0.000 1.017 76 T CA -0.045 61.811 62.100 -0.406 0.000 1.118 76 T CB 0.700 69.211 68.868 -0.596 0.000 0.948 76 T HN 0.412 nan 8.240 nan 0.000 0.531 77 E N 2.104 122.032 120.200 -0.454 0.000 2.526 77 E HA 0.086 4.440 4.350 0.008 0.000 0.208 77 E C -0.772 175.607 176.600 -0.367 0.000 0.997 77 E CA -0.044 56.111 56.400 -0.408 0.000 0.961 77 E CB 0.342 29.793 29.700 -0.415 0.000 1.030 77 E HN 0.822 nan 8.360 nan 0.000 0.483 78 H N -2.551 116.522 119.070 0.004 0.000 2.941 78 H HA 0.183 4.744 4.556 0.008 0.000 0.291 78 H C 0.407 175.795 175.328 0.099 0.000 1.361 78 H CA -0.585 55.498 56.048 0.059 0.000 1.606 78 H CB -0.576 29.219 29.762 0.055 0.000 1.848 78 H HN -0.223 nan 8.280 nan 0.000 0.601 79 V N 0.942 121.006 119.914 0.251 0.000 2.295 79 V HA -0.304 3.820 4.120 0.008 0.000 0.246 79 V C 1.964 178.378 176.094 0.534 0.000 1.049 79 V CA 2.541 65.033 62.300 0.321 0.000 1.024 79 V CB -0.263 31.769 31.823 0.349 0.000 0.648 79 V HN 0.842 nan 8.190 nan 0.000 0.447 80 D N 0.431 121.079 120.400 0.415 0.000 2.117 80 D HA -0.184 4.461 4.640 0.008 0.000 0.198 80 D C 2.029 178.569 176.300 0.401 0.000 0.982 80 D CA 1.326 55.567 54.000 0.402 0.000 0.828 80 D CB -0.781 40.151 40.800 0.219 0.000 0.967 80 D HN 0.403 nan 8.370 nan 0.000 0.464 81 L N 0.300 121.699 121.223 0.293 0.000 2.079 81 L HA -0.164 4.181 4.340 0.008 0.000 0.210 81 L C 1.868 178.924 176.870 0.310 0.000 1.081 81 L CA 1.639 56.603 54.840 0.208 0.000 0.752 81 L CB -0.527 41.531 42.059 -0.002 0.000 0.896 81 L HN -0.046 nan 8.230 nan 0.000 0.433 82 D N -0.381 120.267 120.400 0.413 0.000 2.219 82 D HA -0.134 4.510 4.640 0.008 0.000 0.205 82 D C 2.045 178.694 176.300 0.582 0.000 0.970 82 D CA 1.008 55.258 54.000 0.417 0.000 0.851 82 D CB -0.121 40.804 40.800 0.208 0.000 0.943 82 D HN 0.195 nan 8.370 nan 0.000 0.488 83 F N 0.933 121.247 119.950 0.605 0.000 2.171 83 F HA -0.148 4.382 4.527 0.006 0.000 0.300 83 F C 2.226 178.307 175.800 0.467 0.000 1.090 83 F CA 0.861 59.208 58.000 0.579 0.000 1.293 83 F CB -0.262 39.043 39.000 0.509 0.000 1.013 83 F HN -0.094 nan 8.300 nan 0.000 0.486 84 N N -0.180 118.821 118.700 0.503 0.000 2.149 84 N HA -0.168 4.577 4.740 0.008 0.000 0.188 84 N C 1.847 177.522 175.510 0.276 0.000 1.019 84 N CA 1.609 54.850 53.050 0.318 0.000 0.857 84 N CB -0.245 38.367 38.487 0.208 0.000 0.997 84 N HN 0.061 nan 8.380 nan 0.000 0.426 85 S N -0.773 115.078 115.700 0.253 0.000 2.368 85 S HA -0.074 4.400 4.470 0.008 0.000 0.225 85 S C 2.131 176.813 174.600 0.137 0.000 1.030 85 S CA 0.945 59.250 58.200 0.174 0.000 0.999 85 S CB -0.395 62.902 63.200 0.162 0.000 0.844 85 S HN 0.128 nan 8.310 nan 0.000 0.459 86 V N 1.545 121.568 119.914 0.182 0.000 2.295 86 V HA -0.184 3.941 4.120 0.008 0.000 0.246 86 V C 1.885 177.961 176.094 -0.030 0.000 1.049 86 V CA 1.928 64.272 62.300 0.073 0.000 1.024 86 V CB -0.819 31.066 31.823 0.103 0.000 0.648 86 V HN 0.469 nan 8.190 nan 0.000 0.447 87 F N 0.511 120.360 119.950 -0.168 0.000 2.065 87 F HA -0.243 4.288 4.527 0.007 0.000 0.298 87 F C 2.118 177.843 175.800 -0.126 0.000 1.112 87 F CA 1.968 59.708 58.000 -0.434 0.000 1.212 87 F CB -0.272 38.429 39.000 -0.498 0.000 0.975 87 F HN 0.017 nan 8.300 nan 0.000 0.476 88 L N -0.014 121.294 121.223 0.141 0.000 2.083 88 L HA -0.195 4.149 4.340 0.008 0.000 0.209 88 L C 2.383 179.231 176.870 -0.036 0.000 1.083 88 L CA 1.183 56.084 54.840 0.102 0.000 0.752 88 L CB -0.778 41.353 42.059 0.120 0.000 0.899 88 L HN 0.144 nan 8.230 nan 0.000 0.433 89 E N 0.127 120.272 120.200 -0.092 0.000 2.268 89 E HA -0.124 4.231 4.350 0.008 0.000 0.195 89 E C 2.182 178.617 176.600 -0.276 0.000 0.995 89 E CA 1.024 57.341 56.400 -0.139 0.000 0.836 89 E CB 0.054 29.689 29.700 -0.108 0.000 0.763 89 E HN 0.588 nan 8.360 nan 0.000 0.491 90 I N -0.846 119.439 120.570 -0.475 0.000 2.339 90 I HA -0.142 4.032 4.170 0.008 0.000 0.245 90 I C 1.595 177.168 176.117 -0.907 0.000 1.096 90 I CA 0.780 61.614 61.300 -0.777 0.000 1.408 90 I CB -0.081 37.231 38.000 -1.147 0.000 1.092 90 I HN -0.046 nan 8.210 nan 0.000 0.423 91 F N -0.828 118.804 119.950 -0.531 0.000 2.714 91 F HA 0.104 4.635 4.527 0.007 0.000 0.294 91 F C 1.877 177.343 175.800 -0.556 0.000 1.120 91 F CA 0.481 58.134 58.000 -0.579 0.000 1.398 91 F CB -0.146 38.366 39.000 -0.813 0.000 1.120 91 F HN 0.073 nan 8.300 nan 0.000 0.589 92 H N -0.001 119.000 119.070 -0.114 0.000 2.505 92 H HA 0.305 4.866 4.556 0.007 0.000 0.289 92 H C 0.319 175.595 175.328 -0.086 0.000 1.052 92 H CA 0.113 56.123 56.048 -0.063 0.000 1.156 92 H CB 0.312 30.063 29.762 -0.019 0.000 1.507 92 H HN -0.074 nan 8.280 nan 0.000 0.548 93 R N 1.066 121.496 120.500 -0.117 0.000 3.301 93 R HA 0.347 4.691 4.340 0.008 0.000 0.286 93 R C 0.255 176.478 176.300 -0.128 0.000 1.386 93 R CA -0.136 55.900 56.100 -0.107 0.000 1.607 93 R CB 0.566 30.788 30.300 -0.131 0.000 1.305 93 R HN 0.509 nan 8.270 nan 0.000 0.637 94 G N 1.394 110.132 108.800 -0.103 0.000 2.662 94 G HA2 -0.201 3.763 3.960 0.008 0.000 0.686 94 G HA3 -0.201 3.763 3.960 0.008 0.000 0.686 94 G C -1.069 173.748 174.900 -0.138 0.000 1.271 94 G CA -1.069 43.969 45.100 -0.103 0.000 0.816 94 G HN 0.314 nan 8.290 nan 0.000 0.608 95 D N 1.497 121.834 120.400 -0.105 0.000 2.400 95 D HA 0.459 5.104 4.640 0.008 0.000 0.238 95 D C -1.561 174.598 176.300 -0.234 0.000 1.157 95 D CA -0.044 53.883 54.000 -0.121 0.000 0.889 95 D CB 0.308 41.096 40.800 -0.020 0.000 1.199 95 D HN 0.357 nan 8.370 nan 0.000 0.436 96 P HA 0.190 nan 4.420 nan 0.000 0.272 96 P C -0.709 176.123 177.300 -0.780 0.000 1.223 96 P CA -0.382 62.310 63.100 -0.680 0.000 0.784 96 P CB 0.751 31.699 31.700 -1.253 0.000 0.923 97 S N 0.828 116.169 115.700 -0.599 0.000 2.627 97 S HA 0.345 4.819 4.470 0.008 0.000 0.283 97 S C 0.595 175.110 174.600 -0.142 0.000 1.127 97 S CA -0.716 57.341 58.200 -0.239 0.000 0.863 97 S CB 0.879 64.049 63.200 -0.050 0.000 1.121 97 S HN 0.263 nan 8.310 nan 0.000 0.479 98 L N 2.093 123.461 121.223 0.241 0.000 2.012 98 L HA 0.157 4.501 4.340 0.008 0.000 0.210 98 L C 2.320 179.333 176.870 0.238 0.000 1.073 98 L CA 2.746 57.785 54.840 0.332 0.000 0.748 98 L CB -1.279 40.971 42.059 0.319 0.000 0.891 98 L HN 1.004 nan 8.230 nan 0.000 0.431 99 G N -0.926 107.971 108.800 0.160 0.000 2.446 99 G HA2 -0.267 3.698 3.960 0.008 0.000 0.217 99 G HA3 -0.267 3.698 3.960 0.008 0.000 0.217 99 G C 1.752 176.736 174.900 0.139 0.000 1.168 99 G CA 0.856 46.039 45.100 0.138 0.000 0.771 99 G HN 0.403 nan 8.290 nan 0.000 0.551 100 R N 0.388 120.930 120.500 0.070 0.000 2.092 100 R HA 0.075 4.420 4.340 0.008 0.000 0.231 100 R C 3.045 179.523 176.300 0.297 0.000 1.119 100 R CA 1.012 57.123 56.100 0.019 0.000 0.970 100 R CB -0.339 29.819 30.300 -0.238 0.000 0.864 100 R HN 0.355 nan 8.270 nan 0.000 0.440 101 A N 1.302 124.367 122.820 0.408 0.000 1.877 101 A HA -0.134 4.190 4.320 0.008 0.000 0.216 101 A C 2.161 180.104 177.584 0.598 0.000 1.186 101 A CA 1.189 53.568 52.037 0.570 0.000 0.620 101 A CB -0.537 18.697 19.000 0.390 0.000 0.822 101 A HN 0.172 nan 8.150 nan 0.000 0.443 102 L N -0.908 120.597 121.223 0.470 0.000 2.093 102 L HA -0.160 4.185 4.340 0.008 0.000 0.208 102 L C 3.097 180.192 176.870 0.374 0.000 1.085 102 L CA 0.906 55.997 54.840 0.418 0.000 0.755 102 L CB -0.609 41.666 42.059 0.360 0.000 0.904 102 L HN 0.447 nan 8.230 nan 0.000 0.435 103 A N 0.040 123.069 122.820 0.350 0.000 1.883 103 A HA -0.278 4.046 4.320 0.008 0.000 0.217 103 A C 2.181 180.011 177.584 0.411 0.000 1.186 103 A CA 1.638 53.890 52.037 0.359 0.000 0.624 103 A CB -1.087 18.057 19.000 0.241 0.000 0.822 103 A HN 0.710 nan 8.150 nan 0.000 0.444 104 W N 0.296 121.750 121.300 0.257 0.000 2.355 104 W HA -0.204 4.462 4.660 0.009 0.000 0.309 104 W C 1.828 178.552 176.519 0.341 0.000 1.206 104 W CA 2.078 59.608 57.345 0.308 0.000 1.284 104 W CB -0.325 29.426 29.460 0.486 0.000 1.145 104 W HN 0.270 nan 8.180 nan 0.000 0.502 105 M N 1.014 120.762 119.600 0.248 0.000 2.117 105 M HA -0.155 4.329 4.480 0.008 0.000 0.262 105 M C 2.454 178.745 176.300 -0.015 0.000 1.065 105 M CA 1.872 57.177 55.300 0.009 0.000 1.114 105 M CB -1.915 30.736 32.600 0.085 0.000 1.361 105 M HN 0.106 nan 8.290 nan 0.000 0.408 106 A N -0.859 122.057 122.820 0.160 0.000 1.902 106 A HA -0.211 4.114 4.320 0.008 0.000 0.217 106 A C 2.022 179.749 177.584 0.237 0.000 1.181 106 A CA 1.330 53.512 52.037 0.242 0.000 0.623 106 A CB -1.213 18.032 19.000 0.408 0.000 0.818 106 A HN 0.664 nan 8.150 nan 0.000 0.443 107 W N 0.168 121.365 121.300 -0.171 0.000 2.358 107 W HA -0.227 4.438 4.660 0.009 0.000 0.303 107 W C 2.342 178.576 176.519 -0.475 0.000 1.208 107 W CA 1.806 58.766 57.345 -0.641 0.000 1.274 107 W CB -0.551 28.446 29.460 -0.772 0.000 1.138 107 W HN 0.377 nan 8.180 nan 0.000 0.515 108 C N -0.146 118.911 119.300 -0.406 0.000 2.432 108 C HA -0.217 4.247 4.460 0.008 0.000 0.277 108 C C 2.814 177.512 174.990 -0.487 0.000 1.249 108 C CA 1.439 60.129 59.018 -0.548 0.000 1.725 108 C CB -1.383 26.004 27.740 -0.589 0.000 2.028 108 C HN 0.492 nan 8.230 nan 0.000 0.477 109 M N 0.128 119.541 119.600 -0.311 0.000 2.159 109 M HA -0.189 4.295 4.480 0.008 0.000 0.263 109 M C 2.212 178.332 176.300 -0.299 0.000 1.063 109 M CA 2.072 57.223 55.300 -0.249 0.000 1.110 109 M CB -0.520 32.011 32.600 -0.115 0.000 1.374 109 M HN 0.663 nan 8.290 nan 0.000 0.411 110 H N 0.112 118.969 119.070 -0.354 0.000 2.387 110 H HA -0.033 4.528 4.556 0.008 0.000 0.299 110 H C 1.741 176.654 175.328 -0.692 0.000 1.090 110 H CA 2.219 58.037 56.048 -0.382 0.000 1.332 110 H CB -0.113 29.544 29.762 -0.175 0.000 1.386 110 H HN 0.449 nan 8.280 nan 0.000 0.516 111 A N 0.034 122.187 122.820 -1.112 0.000 1.877 111 A HA -0.197 4.128 4.320 0.008 0.000 0.216 111 A C 2.836 179.722 177.584 -1.163 0.000 1.186 111 A CA 1.394 52.371 52.037 -1.767 0.000 0.620 111 A CB -1.611 16.086 19.000 -2.172 0.000 0.822 111 A HN 0.699 nan 8.150 nan 0.000 0.443 112 C N -0.521 118.316 119.300 -0.771 0.000 2.413 112 C HA -0.102 4.362 4.460 0.008 0.000 0.276 112 C C 2.837 177.550 174.990 -0.461 0.000 1.248 112 C CA 1.500 60.201 59.018 -0.528 0.000 1.742 112 C CB -1.302 26.196 27.740 -0.402 0.000 2.017 112 C HN 0.679 nan 8.230 nan 0.000 0.481 113 R N -0.161 120.047 120.500 -0.486 0.000 2.073 113 R HA -0.131 4.213 4.340 0.008 0.000 0.234 113 R C 2.095 178.142 176.300 -0.421 0.000 1.134 113 R CA 2.313 58.153 56.100 -0.433 0.000 0.952 113 R CB -0.703 29.303 30.300 -0.490 0.000 0.850 113 R HN 0.579 nan 8.270 nan 0.000 0.433 114 T N 1.592 115.802 114.554 -0.574 0.000 2.746 114 T HA -0.116 4.239 4.350 0.008 0.000 0.267 114 T C 1.841 176.399 174.700 -0.238 0.000 1.039 114 T CA 1.400 63.249 62.100 -0.418 0.000 1.142 114 T CB -0.131 68.410 68.868 -0.545 0.000 0.866 114 T HN 0.180 nan 8.240 nan 0.000 0.444 115 L N 0.215 121.269 121.223 -0.283 0.000 2.056 115 L HA -0.073 4.271 4.340 0.008 0.000 0.207 115 L C 2.690 179.467 176.870 -0.154 0.000 1.078 115 L CA 0.916 55.659 54.840 -0.162 0.000 0.749 115 L CB -0.468 41.464 42.059 -0.212 0.000 0.901 115 L HN 0.363 nan 8.230 nan 0.000 0.433 116 C N -1.800 117.388 119.300 -0.188 0.000 2.495 116 C HA -0.073 4.392 4.460 0.008 0.000 0.275 116 C C 3.013 177.986 174.990 -0.028 0.000 1.392 116 C CA 0.087 59.051 59.018 -0.090 0.000 1.766 116 C CB -0.949 26.731 27.740 -0.100 0.000 1.933 116 C HN 0.741 nan 8.230 nan 0.000 0.519 117 C N 1.565 120.823 119.300 -0.070 0.000 2.464 117 C HA 0.058 4.522 4.460 0.008 0.000 0.278 117 C C 1.139 176.124 174.990 -0.008 0.000 1.375 117 C CA 0.379 59.377 59.018 -0.034 0.000 1.761 117 C CB -1.616 26.089 27.740 -0.059 0.000 1.944 117 C HN 0.627 nan 8.230 nan 0.000 0.509 118 N N 1.153 119.846 118.700 -0.012 0.000 2.439 118 N HA 0.153 4.898 4.740 0.008 0.000 0.243 118 N C 0.811 176.337 175.510 0.026 0.000 1.088 118 N CA 0.313 53.368 53.050 0.009 0.000 0.940 118 N CB 0.505 38.998 38.487 0.011 0.000 1.180 118 N HN 0.585 nan 8.380 nan 0.000 0.505 119 Q N 0.894 120.712 119.800 0.030 0.000 2.297 119 Q HA -0.133 4.212 4.340 0.008 0.000 0.208 119 Q C 1.402 177.427 176.000 0.041 0.000 0.981 119 Q CA 1.486 57.313 55.803 0.039 0.000 0.876 119 Q CB 0.126 28.882 28.738 0.029 0.000 0.921 119 Q HN 0.751 nan 8.270 nan 0.000 0.446 120 S N -0.854 114.865 115.700 0.033 0.000 2.496 120 S HA 0.001 4.476 4.470 0.008 0.000 0.224 120 S C 0.835 175.451 174.600 0.028 0.000 0.996 120 S CA -0.167 58.052 58.200 0.030 0.000 0.927 120 S CB -0.074 63.141 63.200 0.023 0.000 0.774 120 S HN 0.051 nan 8.310 nan 0.000 0.524 121 T N 5.229 119.796 114.554 0.023 0.000 2.871 121 T HA 0.259 4.613 4.350 0.008 0.000 0.296 121 T C -2.490 172.209 174.700 -0.003 0.000 0.998 121 T CA -0.638 61.459 62.100 -0.006 0.000 1.162 121 T CB 0.275 69.133 68.868 -0.017 0.000 0.947 121 T HN 0.286 nan 8.240 nan 0.000 0.536 122 P HA 0.046 nan 4.420 nan 0.000 0.268 122 P C 0.443 177.721 177.300 -0.037 0.000 1.205 122 P CA -0.436 62.640 63.100 -0.040 0.000 0.771 122 P CB 0.412 32.016 31.700 -0.160 0.000 0.858 123 Y N 4.181 124.502 120.300 0.035 0.000 2.069 123 Y HA -0.347 4.207 4.550 0.005 0.000 0.278 123 Y C 2.224 178.167 175.900 0.071 0.000 1.175 123 Y CA 2.033 60.203 58.100 0.117 0.000 1.134 123 Y CB -1.102 37.449 38.460 0.150 0.000 0.965 123 Y HN 0.503 nan 8.280 nan 0.000 0.498 124 Y N -1.780 118.598 120.300 0.131 0.000 2.333 124 Y HA -0.077 4.477 4.550 0.007 0.000 0.290 124 Y C 1.996 177.871 175.900 -0.042 0.000 1.144 124 Y CA 1.188 59.300 58.100 0.020 0.000 1.228 124 Y CB -1.340 37.192 38.460 0.120 0.000 0.985 124 Y HN -0.031 nan 8.280 nan 0.000 0.542 125 V N 0.255 119.765 119.914 -0.674 0.000 2.379 125 V HA -0.229 3.896 4.120 0.008 0.000 0.245 125 V C 2.475 178.461 176.094 -0.181 0.000 1.044 125 V CA 1.559 63.609 62.300 -0.418 0.000 1.036 125 V CB -0.522 31.027 31.823 -0.457 0.000 0.664 125 V HN 0.433 nan 8.190 nan 0.000 0.453 126 V N 0.404 120.155 119.914 -0.271 0.000 2.295 126 V HA -0.282 3.843 4.120 0.008 0.000 0.246 126 V C 2.424 178.316 176.094 -0.336 0.000 1.049 126 V CA 2.358 64.452 62.300 -0.345 0.000 1.024 126 V CB -0.695 30.750 31.823 -0.631 0.000 0.648 126 V HN 0.607 nan 8.190 nan 0.000 0.447 127 D N 0.359 120.521 120.400 -0.397 0.000 2.084 127 D HA -0.142 4.502 4.640 0.008 0.000 0.194 127 D C 2.087 178.307 176.300 -0.134 0.000 0.990 127 D CA 1.561 55.364 54.000 -0.330 0.000 0.826 127 D CB -0.131 40.376 40.800 -0.489 0.000 0.971 127 D HN 0.385 nan 8.370 nan 0.000 0.453 128 L N 0.266 121.472 121.223 -0.028 0.000 2.201 128 L HA -0.104 4.240 4.340 0.008 0.000 0.212 128 L C 2.696 179.616 176.870 0.084 0.000 1.105 128 L CA 0.605 55.491 54.840 0.076 0.000 0.775 128 L CB -0.249 41.921 42.059 0.186 0.000 0.913 128 L HN -0.023 nan 8.230 nan 0.000 0.440 129 S N -0.511 115.238 115.700 0.082 0.000 2.357 129 S HA -0.118 4.357 4.470 0.008 0.000 0.221 129 S C 2.035 176.445 174.600 -0.318 0.000 1.031 129 S CA 0.983 59.248 58.200 0.109 0.000 0.982 129 S CB -0.091 63.276 63.200 0.278 0.000 0.853 129 S HN 0.141 nan 8.310 nan 0.000 0.458 130 V N 2.174 121.934 119.914 -0.256 0.000 2.358 130 V HA -0.153 3.971 4.120 0.008 0.000 0.246 130 V C 2.424 178.362 176.094 -0.261 0.000 1.047 130 V CA 1.598 63.718 62.300 -0.300 0.000 1.035 130 V CB -0.618 31.060 31.823 -0.242 0.000 0.658 130 V HN 0.364 nan 8.190 nan 0.000 0.452 131 R N 0.183 120.581 120.500 -0.171 0.000 2.091 131 R HA -0.123 4.222 4.340 0.008 0.000 0.238 131 R C 2.486 178.705 176.300 -0.136 0.000 1.136 131 R CA 1.550 57.583 56.100 -0.111 0.000 0.959 131 R CB -0.896 29.379 30.300 -0.042 0.000 0.856 131 R HN 0.590 nan 8.270 nan 0.000 0.437 132 G N 2.013 110.704 108.800 -0.182 0.000 2.421 132 G HA2 -0.298 3.667 3.960 0.008 0.000 0.216 132 G HA3 -0.298 3.667 3.960 0.008 0.000 0.216 132 G C 1.573 176.264 174.900 -0.348 0.000 1.171 132 G CA 1.122 46.133 45.100 -0.150 0.000 0.775 132 G HN 0.368 nan 8.290 nan 0.000 0.543 133 M N -0.531 118.566 119.600 -0.837 0.000 2.175 133 M HA 0.213 4.697 4.480 0.008 0.000 0.264 133 M C 2.436 178.671 176.300 -0.108 0.000 1.063 133 M CA 1.335 56.321 55.300 -0.522 0.000 1.119 133 M CB -0.543 31.631 32.600 -0.709 0.000 1.377 133 M HN 0.106 nan 8.290 nan 0.000 0.415 134 L N 0.586 121.710 121.223 -0.166 0.000 2.056 134 L HA -0.121 4.224 4.340 0.008 0.000 0.207 134 L C 2.544 179.396 176.870 -0.031 0.000 1.078 134 L CA 1.533 56.328 54.840 -0.074 0.000 0.749 134 L CB -0.708 41.296 42.059 -0.092 0.000 0.901 134 L HN 0.415 nan 8.230 nan 0.000 0.433 135 E N 0.153 120.329 120.200 -0.041 0.000 2.072 135 E HA -0.197 4.158 4.350 0.008 0.000 0.191 135 E C 2.296 178.852 176.600 -0.072 0.000 0.985 135 E CA 1.129 57.508 56.400 -0.035 0.000 0.801 135 E CB -0.157 29.535 29.700 -0.013 0.000 0.750 135 E HN 0.483 nan 8.360 nan 0.000 0.452 136 A N 0.844 123.647 122.820 -0.029 0.000 1.930 136 A HA -0.138 4.186 4.320 0.008 0.000 0.217 136 A C 2.278 179.518 177.584 -0.573 0.000 1.175 136 A CA 1.348 53.262 52.037 -0.205 0.000 0.627 136 A CB -0.330 18.763 19.000 0.155 0.000 0.815 136 A HN 0.097 nan 8.150 nan 0.000 0.443 137 S N -0.086 115.561 115.700 -0.088 0.000 2.442 137 S HA -0.136 4.338 4.470 0.008 0.000 0.236 137 S C 1.550 176.100 174.600 -0.084 0.000 1.007 137 S CA 1.210 59.440 58.200 0.050 0.000 0.965 137 S CB -0.305 63.105 63.200 0.351 0.000 0.773 137 S HN 0.715 nan 8.310 nan 0.000 0.504 138 E N 0.799 120.925 120.200 -0.123 0.000 2.273 138 E HA -0.126 4.229 4.350 0.008 0.000 0.198 138 E C 2.115 178.660 176.600 -0.091 0.000 1.002 138 E CA 0.825 57.188 56.400 -0.062 0.000 0.828 138 E CB -0.347 29.318 29.700 -0.058 0.000 0.747 138 E HN 0.584 nan 8.360 nan 0.000 0.491 139 G N 0.660 109.278 108.800 -0.303 0.000 2.559 139 G HA2 -0.172 3.793 3.960 0.008 0.000 0.216 139 G HA3 -0.172 3.793 3.960 0.008 0.000 0.216 139 G C 1.370 176.342 174.900 0.120 0.000 1.126 139 G CA 0.149 45.167 45.100 -0.136 0.000 0.778 139 G HN 0.147 nan 8.290 nan 0.000 0.543 140 L N 0.011 121.297 121.223 0.106 0.000 2.509 140 L HA 0.095 4.440 4.340 0.008 0.000 0.222 140 L C 1.899 178.871 176.870 0.169 0.000 1.123 140 L CA 0.024 54.935 54.840 0.119 0.000 0.856 140 L CB 0.005 42.174 42.059 0.183 0.000 0.985 140 L HN 0.021 nan 8.230 nan 0.000 0.456 141 D N 0.523 121.012 120.400 0.149 0.000 2.117 141 D HA -0.148 4.496 4.640 0.008 0.000 0.197 141 D C 2.104 178.471 176.300 0.111 0.000 0.987 141 D CA 1.520 55.604 54.000 0.140 0.000 0.829 141 D CB -0.148 40.715 40.800 0.105 0.000 0.961 141 D HN 0.318 nan 8.370 nan 0.000 0.460 142 G N -0.346 108.518 108.800 0.107 0.000 2.421 142 G HA2 -0.272 3.693 3.960 0.008 0.000 0.216 142 G HA3 -0.272 3.693 3.960 0.008 0.000 0.216 142 G C 1.563 176.546 174.900 0.138 0.000 1.171 142 G CA 0.637 45.795 45.100 0.097 0.000 0.775 142 G HN 0.327 nan 8.290 nan 0.000 0.543 143 W N 1.645 122.925 121.300 -0.033 0.000 2.418 143 W HA 0.026 4.690 4.660 0.008 0.000 0.292 143 W C 2.368 178.819 176.519 -0.113 0.000 1.213 143 W CA 1.403 58.708 57.345 -0.066 0.000 1.283 143 W CB -0.091 29.311 29.460 -0.098 0.000 1.119 143 W HN 0.262 nan 8.180 nan 0.000 0.542 144 I N -1.230 119.324 120.570 -0.026 0.000 2.439 144 I HA -0.128 4.047 4.170 0.008 0.000 0.251 144 I C 2.359 178.259 176.117 -0.362 0.000 1.139 144 I CA 2.385 63.450 61.300 -0.393 0.000 1.438 144 I CB -1.049 36.545 38.000 -0.677 0.000 1.085 144 I HN 0.078 nan 8.210 nan 0.000 0.427 145 H N 0.982 119.907 119.070 -0.242 0.000 2.352 145 H HA -0.153 4.408 4.556 0.007 0.000 0.299 145 H C 2.146 177.336 175.328 -0.229 0.000 1.097 145 H CA 2.282 58.222 56.048 -0.180 0.000 1.311 145 H CB -0.161 29.546 29.762 -0.093 0.000 1.377 145 H HN 0.504 nan 8.280 nan 0.000 0.504 146 Q N -0.571 119.102 119.800 -0.210 0.000 2.364 146 Q HA -0.126 4.219 4.340 0.008 0.000 0.209 146 Q C 1.224 176.961 176.000 -0.439 0.000 0.977 146 Q CA 1.061 56.685 55.803 -0.299 0.000 0.885 146 Q CB 0.275 28.834 28.738 -0.300 0.000 0.941 146 Q HN 0.602 nan 8.270 nan 0.000 0.464 147 Q N -1.308 118.156 119.800 -0.560 0.000 2.280 147 Q HA 0.164 4.509 4.340 0.008 0.000 0.201 147 Q C 0.891 176.685 176.000 -0.343 0.000 0.890 147 Q CA 0.703 56.201 55.803 -0.508 0.000 0.947 147 Q CB 1.109 29.429 28.738 -0.696 0.000 1.081 147 Q HN 0.439 nan 8.270 nan 0.000 0.502 148 G N 0.266 108.857 108.800 -0.347 0.000 2.141 148 G HA2 -0.089 3.876 3.960 0.008 0.000 0.242 148 G HA3 -0.089 3.876 3.960 0.008 0.000 0.242 148 G C 0.505 175.281 174.900 -0.208 0.000 0.982 148 G CA 0.268 45.205 45.100 -0.272 0.000 0.662 148 G HN 0.868 nan 8.290 nan 0.000 0.527 149 G N -2.633 106.020 108.800 -0.245 0.000 2.746 149 G HA2 -0.027 3.937 3.960 0.008 0.000 0.685 149 G HA3 -0.027 3.937 3.960 0.008 0.000 0.685 149 G C 0.630 175.484 174.900 -0.077 0.000 1.350 149 G CA 0.373 45.387 45.100 -0.142 0.000 0.837 149 G HN 0.964 nan 8.290 nan 0.000 0.564 150 W N 0.427 121.794 121.300 0.112 0.000 2.338 150 W HA -0.029 4.636 4.660 0.009 0.000 0.304 150 W C 3.017 179.712 176.519 0.294 0.000 1.212 150 W CA 1.688 59.139 57.345 0.178 0.000 1.264 150 W CB -0.327 29.173 29.460 0.066 0.000 1.142 150 W HN 0.563 nan 8.180 nan 0.000 0.512 151 S N -0.443 115.516 115.700 0.432 0.000 2.368 151 S HA -0.173 4.301 4.470 0.008 0.000 0.224 151 S C 1.702 176.421 174.600 0.199 0.000 1.029 151 S CA 1.843 60.237 58.200 0.323 0.000 0.988 151 S CB -0.859 62.501 63.200 0.266 0.000 0.838 151 S HN 0.239 nan 8.310 nan 0.000 0.462 152 T N 3.062 117.689 114.554 0.122 0.000 2.684 152 T HA -0.042 4.312 4.350 0.008 0.000 0.267 152 T C 1.768 176.503 174.700 0.059 0.000 1.036 152 T CA 1.113 63.243 62.100 0.050 0.000 1.148 152 T CB -0.530 68.326 68.868 -0.021 0.000 0.863 152 T HN 0.227 nan 8.240 nan 0.000 0.436 153 L N -0.133 121.146 121.223 0.093 0.000 2.042 153 L HA -0.092 4.253 4.340 0.008 0.000 0.210 153 L C 2.443 179.386 176.870 0.123 0.000 1.076 153 L CA 0.989 55.896 54.840 0.112 0.000 0.749 153 L CB -0.445 41.711 42.059 0.160 0.000 0.893 153 L HN 0.213 nan 8.230 nan 0.000 0.432 154 I N -0.180 120.471 120.570 0.136 0.000 2.286 154 I HA -0.219 3.956 4.170 0.008 0.000 0.245 154 I C 2.318 178.417 176.117 -0.029 0.000 1.104 154 I CA 1.545 62.804 61.300 -0.068 0.000 1.397 154 I CB -0.142 37.627 38.000 -0.385 0.000 1.072 154 I HN 0.186 nan 8.210 nan 0.000 0.417 155 E N -0.073 120.139 120.200 0.020 0.000 2.150 155 E HA -0.169 4.186 4.350 0.008 0.000 0.193 155 E C 1.022 177.628 176.600 0.009 0.000 0.985 155 E CA 1.393 57.802 56.400 0.015 0.000 0.814 155 E CB 0.079 29.799 29.700 0.035 0.000 0.752 155 E HN 0.522 nan 8.360 nan 0.000 0.466 156 D N -1.381 119.027 120.400 0.014 0.000 2.473 156 D HA 0.072 4.716 4.640 0.008 0.000 0.242 156 D C 0.892 177.197 176.300 0.008 0.000 1.106 156 D CA 0.182 54.186 54.000 0.007 0.000 0.854 156 D CB 0.341 41.142 40.800 0.001 0.000 1.192 156 D HN 0.010 nan 8.370 nan 0.000 0.503 157 N N -0.047 118.664 118.700 0.017 0.000 2.317 157 N HA 0.207 4.952 4.740 0.008 0.000 0.199 157 N C 0.630 176.162 175.510 0.037 0.000 1.145 157 N CA 0.185 53.250 53.050 0.026 0.000 0.882 157 N CB 1.897 40.402 38.487 0.030 0.000 1.113 157 N HN 0.210 nan 8.380 nan 0.000 0.486 158 I N 0.000 120.589 120.570 0.031 0.000 2.984 158 I HA 0.000 4.175 4.170 0.008 0.000 0.288 158 I CA 0.000 61.317 61.300 0.028 0.000 1.566 158 I CB 0.000 38.026 38.000 0.043 0.000 1.214 158 I HN 0.000 nan 8.210 nan 0.000 0.494