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 2d7h_1_A DATA FIRST_RESID 4 DATA SEQUENCE AHVALPVPLP RTFDYLLPEG MTVKAGCRVR VPFGKQQERI GIVVSVSDAS DATA SEQUENCE ELPLNELKAV VEVLDSEPVF THSVWRLLLW AADYYHHPIG DVLFHALPIL DATA SEQUENCE LR 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.447 177.584 -0.229 0.000 1.274 4 A CA 0.000 51.902 52.037 -0.225 0.000 0.836 4 A CB 0.000 18.940 19.000 -0.100 0.000 0.831 5 H N 1.590 120.660 119.070 0.000 0.000 2.819 5 H HA 0.382 4.938 4.556 0.000 0.000 0.303 5 H C -0.016 175.313 175.328 0.001 0.000 1.058 5 H CA 0.490 56.538 56.048 0.001 0.000 1.471 5 H CB 0.933 30.698 29.762 0.005 0.000 1.480 5 H HN 0.377 nan 8.280 nan 0.000 0.517 6 V N 2.320 122.297 119.914 0.105 0.000 2.581 6 V HA 0.516 4.636 4.120 0.000 0.000 0.303 6 V C 0.403 176.526 176.094 0.049 0.000 1.041 6 V CA -1.060 61.274 62.300 0.057 0.000 0.907 6 V CB 1.825 33.664 31.823 0.027 0.000 0.994 6 V HN 0.895 nan 8.190 nan 0.000 0.442 7 A N 5.107 127.947 122.820 0.034 0.000 2.301 7 A HA 0.862 5.182 4.320 0.000 0.000 0.312 7 A C -0.797 176.794 177.584 0.012 0.000 1.182 7 A CA -0.385 51.666 52.037 0.023 0.000 0.826 7 A CB 0.441 19.454 19.000 0.021 0.000 1.134 7 A HN 0.780 nan 8.150 nan 0.000 0.501 8 L N 3.151 124.377 121.223 0.005 0.000 2.370 8 L HA 0.477 4.817 4.340 0.000 0.000 0.266 8 L C -1.973 174.892 176.870 -0.008 0.000 1.002 8 L CA -2.020 52.819 54.840 -0.002 0.000 0.818 8 L CB 2.577 44.632 42.059 -0.006 0.000 1.325 8 L HN 0.579 nan 8.230 nan 0.000 0.418 9 P HA 0.053 nan 4.420 nan 0.000 0.262 9 P C -0.337 176.951 177.300 -0.020 0.000 1.455 9 P CA -0.020 63.073 63.100 -0.012 0.000 1.217 9 P CB 0.041 31.736 31.700 -0.009 0.000 1.625 10 V N 2.510 122.408 119.914 -0.026 0.000 3.036 10 V HA 0.600 4.721 4.120 0.000 0.000 0.308 10 V C -1.766 174.302 176.094 -0.043 0.000 1.070 10 V CA -1.859 60.419 62.300 -0.038 0.000 1.056 10 V CB 0.038 31.833 31.823 -0.048 0.000 1.084 10 V HN 0.328 nan 8.190 nan 0.000 0.471 11 P HA 0.217 nan 4.420 nan 0.000 0.278 11 P C 0.653 177.918 177.300 -0.059 0.000 1.238 11 P CA -0.491 62.581 63.100 -0.047 0.000 0.794 11 P CB 1.517 33.193 31.700 -0.039 0.000 0.955 12 L N 3.514 124.694 121.223 -0.071 0.000 2.321 12 L HA -0.153 4.187 4.340 0.000 0.000 0.251 12 L C -1.463 175.362 176.870 -0.077 0.000 1.099 12 L CA 2.325 57.105 54.840 -0.098 0.000 0.828 12 L CB -2.601 39.400 42.059 -0.096 0.000 0.962 12 L HN 0.480 nan 8.230 nan 0.000 0.426 13 P HA 0.130 nan 4.420 nan 0.000 0.280 13 P C -1.324 175.965 177.300 -0.018 0.000 1.300 13 P CA -0.312 62.775 63.100 -0.023 0.000 0.785 13 P CB 0.091 31.790 31.700 -0.001 0.000 0.874 14 R N 1.688 122.171 120.500 -0.027 0.000 2.309 14 R HA 0.371 4.711 4.340 0.000 0.000 0.331 14 R C -0.016 176.239 176.300 -0.076 0.000 1.116 14 R CA -0.407 55.647 56.100 -0.078 0.000 0.970 14 R CB -0.309 29.940 30.300 -0.085 0.000 1.024 14 R HN 0.294 nan 8.270 nan 0.000 0.472 15 T N 2.598 117.097 114.554 -0.093 0.000 2.950 15 T HA 0.557 4.908 4.350 0.000 0.000 0.288 15 T C -1.012 173.589 174.700 -0.165 0.000 1.035 15 T CA -0.729 61.384 62.100 0.021 0.000 1.028 15 T CB 0.713 69.654 68.868 0.120 0.000 1.109 15 T HN 0.410 nan 8.240 nan 0.000 0.514 16 F N 2.085 122.124 119.950 0.149 0.000 2.436 16 F HA 0.421 4.948 4.527 0.000 0.000 0.340 16 F C 0.613 176.480 175.800 0.112 0.000 1.113 16 F CA -1.026 57.043 58.000 0.115 0.000 1.022 16 F CB 1.283 40.421 39.000 0.229 0.000 1.128 16 F HN 0.440 nan 8.300 nan 0.000 0.466 17 D N 3.202 123.647 120.400 0.075 0.000 2.232 17 D HA 0.237 4.877 4.640 0.000 0.000 0.242 17 D C -1.006 175.237 176.300 -0.097 0.000 1.093 17 D CA -0.027 54.014 54.000 0.068 0.000 0.845 17 D CB 1.595 42.410 40.800 0.026 0.000 1.124 17 D HN 0.379 nan 8.370 nan 0.000 0.467 18 Y N 0.560 120.932 120.300 0.120 0.000 2.499 18 Y HA 0.285 4.835 4.550 0.000 0.000 0.347 18 Y C 0.015 175.959 175.900 0.072 0.000 0.987 18 Y CA -1.189 56.970 58.100 0.099 0.000 1.044 18 Y CB 1.671 40.191 38.460 0.100 0.000 1.245 18 Y HN 0.234 nan 8.280 nan 0.000 0.461 19 L N 2.977 124.319 121.223 0.198 0.000 2.350 19 L HA 0.494 4.834 4.340 0.000 0.000 0.275 19 L C -1.352 175.593 176.870 0.124 0.000 1.099 19 L CA -0.478 54.437 54.840 0.126 0.000 0.808 19 L CB 0.501 42.612 42.059 0.086 0.000 1.149 19 L HN 0.451 nan 8.230 nan 0.000 0.442 20 L N 6.872 128.149 121.223 0.089 0.000 2.262 20 L HA 0.518 4.858 4.340 0.000 0.000 0.288 20 L C -1.894 175.006 176.870 0.050 0.000 1.035 20 L CA -1.359 53.521 54.840 0.067 0.000 0.820 20 L CB 0.382 42.474 42.059 0.055 0.000 1.204 20 L HN 0.571 nan 8.230 nan 0.000 0.424 21 P HA -0.071 nan 4.420 nan 0.000 0.269 21 P C -0.176 177.139 177.300 0.026 0.000 1.205 21 P CA -0.232 62.889 63.100 0.034 0.000 0.780 21 P CB 0.472 32.190 31.700 0.030 0.000 0.858 22 E N 1.116 121.329 120.200 0.022 0.000 2.366 22 E HA 0.185 4.535 4.350 0.000 0.000 0.266 22 E C 0.881 177.489 176.600 0.014 0.000 1.015 22 E CA 0.751 57.162 56.400 0.018 0.000 0.906 22 E CB -0.569 29.141 29.700 0.015 0.000 0.979 22 E HN 0.747 nan 8.360 nan 0.000 0.443 23 G N 3.981 112.788 108.800 0.012 0.000 2.176 23 G HA2 -0.279 3.681 3.960 0.000 0.000 0.232 23 G HA3 -0.279 3.681 3.960 0.000 0.000 0.232 23 G C 0.094 174.997 174.900 0.006 0.000 0.986 23 G CA 0.294 45.399 45.100 0.008 0.000 0.643 23 G HN 0.557 nan 8.290 nan 0.000 0.522 24 M N 1.422 121.028 119.600 0.009 0.000 2.300 24 M HA 0.689 5.169 4.480 0.000 0.000 0.348 24 M C -0.446 175.858 176.300 0.006 0.000 1.151 24 M CA -0.234 55.070 55.300 0.006 0.000 1.046 24 M CB 1.924 34.530 32.600 0.010 0.000 1.647 24 M HN 0.175 nan 8.290 nan 0.000 0.451 25 T N 4.689 119.242 114.554 -0.001 0.000 2.916 25 T HA 0.743 5.093 4.350 0.000 0.000 0.298 25 T C -1.488 173.205 174.700 -0.012 0.000 1.031 25 T CA -0.558 61.540 62.100 -0.003 0.000 0.993 25 T CB 1.133 69.998 68.868 -0.006 0.000 1.045 25 T HN 0.700 nan 8.240 nan 0.000 0.454 26 V N 1.679 121.587 119.914 -0.010 0.000 3.049 26 V HA 0.801 4.921 4.120 0.000 0.000 0.309 26 V C -1.051 175.026 176.094 -0.028 0.000 1.148 26 V CA -1.156 61.130 62.300 -0.024 0.000 0.990 26 V CB 2.018 33.830 31.823 -0.018 0.000 1.039 26 V HN 0.888 nan 8.190 nan 0.000 0.430 27 K N 1.379 121.744 120.400 -0.059 0.000 2.340 27 K HA 0.861 5.181 4.320 0.000 0.000 0.244 27 K C -0.030 176.490 176.600 -0.134 0.000 0.973 27 K CA -0.383 55.858 56.287 -0.076 0.000 0.828 27 K CB 2.307 34.755 32.500 -0.087 0.000 1.226 27 K HN 1.243 nan 8.250 nan 0.000 0.437 28 A N 0.383 123.112 122.820 -0.151 0.000 2.586 28 A HA 0.342 4.662 4.320 0.000 0.000 0.231 28 A C 1.123 178.300 177.584 -0.678 0.000 1.055 28 A CA 1.331 53.202 52.037 -0.278 0.000 0.756 28 A CB -0.824 18.062 19.000 -0.190 0.000 0.988 28 A HN 0.979 nan 8.150 nan 0.000 0.509 29 G N -0.210 107.973 108.800 -1.028 0.000 2.159 29 G HA2 -0.209 3.751 3.960 0.000 0.000 0.256 29 G HA3 -0.209 3.751 3.960 0.000 0.000 0.256 29 G C 0.170 174.806 174.900 -0.441 0.000 0.977 29 G CA 0.211 44.653 45.100 -1.097 0.000 0.652 29 G HN 1.243 nan 8.290 nan 0.000 0.531 30 C N 0.729 119.864 119.300 -0.276 0.000 2.382 30 C HA 0.744 5.204 4.460 0.000 0.000 0.327 30 C C 0.943 175.862 174.990 -0.118 0.000 1.250 30 C CA -1.088 57.816 59.018 -0.190 0.000 1.707 30 C CB 0.987 28.640 27.740 -0.145 0.000 2.272 30 C HN 0.548 nan 8.230 nan 0.000 0.506 31 R N 1.339 121.758 120.500 -0.135 0.000 2.539 31 R HA 0.589 4.929 4.340 0.000 0.000 0.275 31 R C -0.297 175.969 176.300 -0.057 0.000 1.077 31 R CA -0.065 55.986 56.100 -0.081 0.000 1.097 31 R CB 0.645 30.880 30.300 -0.109 0.000 1.018 31 R HN 0.709 nan 8.270 nan 0.000 0.483 32 V N -0.987 118.904 119.914 -0.039 0.000 2.971 32 V HA 0.548 4.668 4.120 0.000 0.000 0.309 32 V C -0.661 175.376 176.094 -0.094 0.000 1.130 32 V CA -1.197 61.061 62.300 -0.070 0.000 0.964 32 V CB 2.119 33.889 31.823 -0.088 0.000 1.029 32 V HN 0.700 nan 8.190 nan 0.000 0.427 33 R N 1.758 122.199 120.500 -0.098 0.000 2.265 33 R HA 0.796 5.136 4.340 0.000 0.000 0.319 33 R C -0.675 175.529 176.300 -0.159 0.000 1.006 33 R CA -0.232 55.805 56.100 -0.105 0.000 0.880 33 R CB 1.613 31.875 30.300 -0.064 0.000 1.077 33 R HN 1.081 nan 8.270 nan 0.000 0.454 34 V N 1.809 121.591 119.914 -0.219 0.000 3.102 34 V HA 0.691 4.812 4.120 0.000 0.000 0.312 34 V C -2.773 173.284 176.094 -0.061 0.000 1.135 34 V CA -2.933 59.186 62.300 -0.302 0.000 1.022 34 V CB 2.100 33.336 31.823 -0.979 0.000 1.056 34 V HN 0.623 nan 8.190 nan 0.000 0.436 35 P HA 0.507 nan 4.420 nan 0.000 0.274 35 P C -1.434 176.094 177.300 0.381 0.000 1.237 35 P CA 0.049 63.277 63.100 0.213 0.000 0.793 35 P CB 0.299 32.126 31.700 0.212 0.000 0.977 36 F N 1.302 121.283 119.950 0.052 0.000 2.787 36 F HA 0.507 5.035 4.527 0.000 0.000 0.340 36 F C -0.114 175.686 175.800 0.000 0.000 1.232 36 F CA 0.103 58.113 58.000 0.017 0.000 1.051 36 F CB 0.935 39.902 39.000 -0.054 0.000 1.330 36 F HN 0.611 nan 8.300 nan 0.000 0.522 37 G N 6.637 115.247 108.800 -0.317 0.000 2.977 37 G HA2 -0.112 3.849 3.960 0.000 0.000 0.686 37 G HA3 -0.112 3.849 3.960 0.000 0.000 0.686 37 G C 0.741 175.594 174.900 -0.077 0.000 1.088 37 G CA -0.139 44.819 45.100 -0.236 0.000 0.845 37 G HN 1.276 nan 8.290 nan 0.000 0.565 38 K N 1.160 121.522 120.400 -0.063 0.000 2.933 38 K HA -0.380 3.940 4.320 0.000 0.000 0.195 38 K C 1.471 178.071 176.600 0.001 0.000 0.846 38 K CA 3.190 59.463 56.287 -0.024 0.000 0.868 38 K CB -0.711 31.776 32.500 -0.023 0.000 1.530 38 K HN 1.196 nan 8.250 nan 0.000 0.566 39 Q N -0.253 119.552 119.800 0.008 0.000 2.081 39 Q HA 0.177 4.518 4.340 0.000 0.000 0.220 39 Q C 0.077 176.097 176.000 0.033 0.000 0.775 39 Q CA -0.279 55.537 55.803 0.021 0.000 0.983 39 Q CB 1.020 29.766 28.738 0.013 0.000 1.188 39 Q HN 0.535 nan 8.270 nan 0.000 0.458 40 Q N 0.160 119.988 119.800 0.046 0.000 2.308 40 Q HA 0.269 4.609 4.340 0.000 0.000 0.207 40 Q C -0.440 175.607 176.000 0.078 0.000 1.035 40 Q CA 0.038 55.877 55.803 0.060 0.000 1.008 40 Q CB 0.842 29.626 28.738 0.077 0.000 1.168 40 Q HN 0.084 nan 8.270 nan 0.000 0.565 41 E N 0.374 120.607 120.200 0.056 0.000 2.369 41 E HA 0.634 4.984 4.350 0.000 0.000 0.270 41 E C -1.085 175.507 176.600 -0.013 0.000 0.909 41 E CA -0.677 55.740 56.400 0.028 0.000 0.775 41 E CB 2.902 32.603 29.700 0.001 0.000 1.270 41 E HN 0.348 nan 8.360 nan 0.000 0.445 42 R N 0.803 121.256 120.500 -0.078 0.000 2.692 42 R HA 0.399 4.739 4.340 0.000 0.000 0.269 42 R C -1.428 174.760 176.300 -0.186 0.000 1.030 42 R CA -0.592 55.403 56.100 -0.175 0.000 0.882 42 R CB 1.204 31.300 30.300 -0.340 0.000 1.250 42 R HN 0.377 nan 8.270 nan 0.000 0.465 43 I N 1.899 122.364 120.570 -0.175 0.000 2.385 43 I HA 0.577 4.747 4.170 0.000 0.000 0.294 43 I C 0.673 176.750 176.117 -0.067 0.000 0.988 43 I CA -0.079 61.181 61.300 -0.068 0.000 1.265 43 I CB 1.073 39.112 38.000 0.065 0.000 1.388 43 I HN 0.811 nan 8.210 nan 0.000 0.480 44 G N 5.776 114.633 108.800 0.095 0.000 2.708 44 G HA2 0.777 4.737 3.960 0.000 0.000 0.289 44 G HA3 0.777 4.737 3.960 0.000 0.000 0.289 44 G C -1.447 173.666 174.900 0.355 0.000 1.416 44 G CA -0.521 44.736 45.100 0.263 0.000 0.829 44 G HN 0.389 nan 8.290 nan 0.000 0.480 45 I N 0.346 121.147 120.570 0.386 0.000 2.465 45 I HA 0.300 4.470 4.170 0.000 0.000 0.291 45 I C -0.126 176.145 176.117 0.257 0.000 1.014 45 I CA -1.047 60.391 61.300 0.230 0.000 1.093 45 I CB 2.421 40.544 38.000 0.204 0.000 1.267 45 I HN 0.123 nan 8.210 nan 0.000 0.431 46 V N 7.080 127.096 119.914 0.169 0.000 2.479 46 V HA 0.006 4.126 4.120 0.000 0.000 0.281 46 V C 0.973 177.253 176.094 0.310 0.000 1.031 46 V CA 0.085 62.491 62.300 0.176 0.000 1.038 46 V CB 1.080 32.945 31.823 0.069 0.000 0.981 46 V HN 0.629 nan 8.190 nan 0.000 0.478 47 V N 3.753 123.880 119.914 0.355 0.000 2.599 47 V HA 0.088 4.208 4.120 0.000 0.000 0.245 47 V C 0.868 177.190 176.094 0.381 0.000 1.046 47 V CA 1.493 64.081 62.300 0.480 0.000 1.065 47 V CB 0.446 32.451 31.823 0.303 0.000 0.703 47 V HN 1.035 nan 8.190 nan 0.000 0.464 48 S N -1.918 113.925 115.700 0.238 0.000 2.615 48 S HA 0.636 5.106 4.470 0.000 0.000 0.268 48 S C -1.459 173.218 174.600 0.128 0.000 1.146 48 S CA -0.669 57.634 58.200 0.172 0.000 0.818 48 S CB 2.219 65.516 63.200 0.161 0.000 1.111 48 S HN -0.073 nan 8.310 nan 0.000 0.465 49 V N 2.078 122.050 119.914 0.098 0.000 2.569 49 V HA 0.800 4.920 4.120 0.000 0.000 0.301 49 V C 0.246 176.381 176.094 0.069 0.000 1.044 49 V CA 0.108 62.457 62.300 0.082 0.000 0.874 49 V CB 1.181 33.042 31.823 0.064 0.000 1.002 49 V HN 1.297 nan 8.190 nan 0.000 0.424 50 S N 2.058 117.797 115.700 0.066 0.000 2.786 50 S HA 0.537 5.007 4.470 0.000 0.000 0.302 50 S C -0.125 174.503 174.600 0.045 0.000 1.080 50 S CA -0.541 57.691 58.200 0.053 0.000 0.925 50 S CB 2.216 65.447 63.200 0.051 0.000 1.325 50 S HN 0.578 nan 8.310 nan 0.000 0.576 51 D N 0.807 121.229 120.400 0.038 0.000 2.538 51 D HA 0.627 5.267 4.640 0.000 0.000 0.231 51 D C -0.257 176.060 176.300 0.029 0.000 1.229 51 D CA 0.292 54.311 54.000 0.032 0.000 0.828 51 D CB 0.925 41.741 40.800 0.027 0.000 1.035 51 D HN 0.732 nan 8.370 nan 0.000 0.495 52 A N -0.363 122.476 122.820 0.031 0.000 2.597 52 A HA 0.589 4.909 4.320 0.000 0.000 0.292 52 A C -1.203 176.396 177.584 0.025 0.000 1.057 52 A CA -0.518 51.534 52.037 0.025 0.000 0.674 52 A CB 1.871 20.883 19.000 0.020 0.000 1.278 52 A HN -0.063 nan 8.150 nan 0.000 0.416 53 S N -0.977 114.733 115.700 0.016 0.000 2.588 53 S HA 0.466 4.936 4.470 0.000 0.000 0.275 53 S C 0.730 175.329 174.600 -0.002 0.000 1.130 53 S CA 0.373 58.578 58.200 0.009 0.000 0.855 53 S CB 1.749 64.954 63.200 0.009 0.000 1.116 53 S HN 0.963 nan 8.310 nan 0.000 0.472 54 E N 0.957 121.150 120.200 -0.011 0.000 2.097 54 E HA -0.147 4.203 4.350 0.000 0.000 0.196 54 E C -0.253 176.338 176.600 -0.014 0.000 1.000 54 E CA 1.325 57.715 56.400 -0.016 0.000 0.804 54 E CB -0.051 29.632 29.700 -0.028 0.000 0.740 54 E HN 0.482 nan 8.360 nan 0.000 0.454 55 L N 0.839 122.052 121.223 -0.017 0.000 2.344 55 L HA 0.381 4.721 4.340 0.000 0.000 0.272 55 L C -2.197 174.669 176.870 -0.007 0.000 1.035 55 L CA -2.234 52.598 54.840 -0.014 0.000 0.807 55 L CB 0.834 42.880 42.059 -0.022 0.000 1.237 55 L HN -0.102 nan 8.230 nan 0.000 0.442 56 P HA 0.075 nan 4.420 nan 0.000 0.269 56 P C 0.539 177.842 177.300 0.005 0.000 1.209 56 P CA -0.381 62.720 63.100 0.002 0.000 0.776 56 P CB 0.505 32.206 31.700 0.002 0.000 0.876 57 L N 2.478 123.708 121.223 0.011 0.000 2.021 57 L HA -0.248 4.092 4.340 0.000 0.000 0.215 57 L C 2.068 178.949 176.870 0.017 0.000 1.074 57 L CA 1.950 56.801 54.840 0.018 0.000 0.760 57 L CB -1.542 40.530 42.059 0.022 0.000 0.889 57 L HN 0.540 nan 8.230 nan 0.000 0.433 58 N N -0.376 118.333 118.700 0.014 0.000 2.635 58 N HA -0.207 4.533 4.740 0.000 0.000 0.191 58 N C 1.204 176.720 175.510 0.011 0.000 1.155 58 N CA 1.082 54.140 53.050 0.014 0.000 0.927 58 N CB -0.215 38.279 38.487 0.011 0.000 0.976 58 N HN 0.582 nan 8.380 nan 0.000 0.448 59 E N -0.060 120.143 120.200 0.006 0.000 2.460 59 E HA 0.228 4.578 4.350 0.000 0.000 0.200 59 E C -0.018 176.577 176.600 -0.007 0.000 1.011 59 E CA -0.234 56.165 56.400 -0.002 0.000 0.912 59 E CB 0.503 30.198 29.700 -0.008 0.000 0.953 59 E HN 0.330 nan 8.360 nan 0.000 0.494 60 L N 2.505 123.727 121.223 -0.001 0.000 2.319 60 L HA 0.193 4.533 4.340 0.000 0.000 0.280 60 L C 0.305 177.191 176.870 0.027 0.000 1.099 60 L CA -0.212 54.622 54.840 -0.011 0.000 0.828 60 L CB 0.511 42.575 42.059 0.008 0.000 1.150 60 L HN -0.178 nan 8.230 nan 0.000 0.442 61 K N 2.312 122.727 120.400 0.025 0.000 2.355 61 K HA 0.386 4.706 4.320 0.000 0.000 0.270 61 K C 0.110 176.835 176.600 0.210 0.000 1.003 61 K CA -0.411 55.944 56.287 0.113 0.000 0.957 61 K CB 0.853 33.441 32.500 0.146 0.000 0.939 61 K HN 0.700 nan 8.250 nan 0.000 0.482 62 A N 2.282 125.202 122.820 0.166 0.000 2.340 62 A HA 0.244 4.564 4.320 0.000 0.000 0.268 62 A C -0.020 177.658 177.584 0.157 0.000 1.100 62 A CA -0.691 51.438 52.037 0.153 0.000 0.803 62 A CB 0.563 19.617 19.000 0.090 0.000 1.043 62 A HN 0.477 nan 8.150 nan 0.000 0.488 63 V N 2.586 122.567 119.914 0.111 0.000 2.763 63 V HA 0.009 4.129 4.120 0.000 0.000 0.306 63 V C 1.413 177.511 176.094 0.006 0.000 1.059 63 V CA 0.340 62.647 62.300 0.011 0.000 1.138 63 V CB 1.192 33.011 31.823 -0.007 0.000 0.940 63 V HN 0.713 nan 8.190 nan 0.000 0.489 64 V N 2.811 122.711 119.914 -0.025 0.000 2.500 64 V HA 0.134 4.254 4.120 0.000 0.000 0.243 64 V C 0.682 176.765 176.094 -0.018 0.000 1.039 64 V CA 1.258 63.551 62.300 -0.011 0.000 1.053 64 V CB -0.094 31.720 31.823 -0.014 0.000 0.695 64 V HN 0.993 nan 8.190 nan 0.000 0.463 65 E N -1.012 119.168 120.200 -0.033 0.000 2.388 65 E HA 0.405 4.755 4.350 0.000 0.000 0.280 65 E C -1.980 174.596 176.600 -0.041 0.000 1.019 65 E CA -0.445 55.936 56.400 -0.031 0.000 0.806 65 E CB 2.753 32.436 29.700 -0.028 0.000 1.246 65 E HN -0.077 nan 8.360 nan 0.000 0.443 66 V N 6.109 126.001 119.914 -0.037 0.000 2.370 66 V HA 0.318 4.438 4.120 0.000 0.000 0.283 66 V C 0.439 176.504 176.094 -0.048 0.000 1.023 66 V CA -0.285 61.988 62.300 -0.045 0.000 0.857 66 V CB 1.095 32.893 31.823 -0.041 0.000 0.985 66 V HN 0.852 nan 8.190 nan 0.000 0.443 67 L N 4.382 125.571 121.223 -0.057 0.000 2.418 67 L HA 0.315 4.655 4.340 0.000 0.000 0.218 67 L C 0.218 177.045 176.870 -0.072 0.000 1.125 67 L CA 0.487 55.292 54.840 -0.059 0.000 0.835 67 L CB -0.001 42.022 42.059 -0.060 0.000 0.953 67 L HN 0.624 nan 8.230 nan 0.000 0.454 68 D N -1.232 119.118 120.400 -0.084 0.000 2.498 68 D HA 0.207 4.848 4.640 0.000 0.000 0.247 68 D C 0.565 176.816 176.300 -0.082 0.000 1.070 68 D CA 0.015 53.957 54.000 -0.096 0.000 0.842 68 D CB 2.231 42.949 40.800 -0.138 0.000 1.361 68 D HN -0.111 nan 8.370 nan 0.000 0.484 69 S N 1.307 116.963 115.700 -0.072 0.000 2.388 69 S HA -0.003 4.467 4.470 0.000 0.000 0.223 69 S C 0.742 175.299 174.600 -0.071 0.000 1.034 69 S CA 0.407 58.570 58.200 -0.061 0.000 0.963 69 S CB 0.466 63.637 63.200 -0.048 0.000 0.827 69 S HN 0.381 nan 8.310 nan 0.000 0.481 70 E N 1.166 121.318 120.200 -0.081 0.000 2.320 70 E HA 0.550 4.900 4.350 0.000 0.000 0.264 70 E C -3.137 173.387 176.600 -0.125 0.000 0.923 70 E CA -2.690 53.656 56.400 -0.090 0.000 0.796 70 E CB 1.053 30.713 29.700 -0.067 0.000 1.262 70 E HN -0.096 nan 8.360 nan 0.000 0.428 71 P HA -0.094 nan 4.420 nan 0.000 0.258 71 P C 0.473 177.658 177.300 -0.192 0.000 1.172 71 P CA 0.318 63.295 63.100 -0.206 0.000 0.762 71 P CB 0.517 32.097 31.700 -0.200 0.000 0.764 72 V N 4.515 124.239 119.914 -0.318 0.000 2.913 72 V HA -0.070 4.050 4.120 0.000 0.000 0.260 72 V C 0.427 176.325 176.094 -0.326 0.000 1.098 72 V CA 1.354 63.421 62.300 -0.389 0.000 1.121 72 V CB -0.697 30.762 31.823 -0.606 0.000 0.714 72 V HN 0.350 nan 8.190 nan 0.000 0.487 73 F N -0.670 119.280 119.950 0.002 0.000 2.523 73 F HA 0.423 4.950 4.527 0.000 0.000 0.329 73 F C 0.882 176.722 175.800 0.067 0.000 1.061 73 F CA -1.085 56.966 58.000 0.085 0.000 0.967 73 F CB 1.446 40.606 39.000 0.266 0.000 1.218 73 F HN -0.288 nan 8.300 nan 0.000 0.480 74 T N -0.429 114.318 114.554 0.322 0.000 2.860 74 T HA -0.018 4.332 4.350 0.000 0.000 0.299 74 T C 0.869 175.713 174.700 0.239 0.000 1.045 74 T CA -0.026 62.201 62.100 0.212 0.000 1.071 74 T CB 0.696 69.663 68.868 0.165 0.000 0.985 74 T HN 0.624 nan 8.240 nan 0.000 0.537 75 H N 1.107 120.253 119.070 0.126 0.000 2.421 75 H HA -0.061 4.495 4.556 0.000 0.000 0.298 75 H C 2.055 177.492 175.328 0.182 0.000 1.087 75 H CA 2.213 58.344 56.048 0.139 0.000 1.330 75 H CB 0.005 29.812 29.762 0.075 0.000 1.388 75 H HN 0.477 nan 8.280 nan 0.000 0.526 76 S N -0.648 115.138 115.700 0.143 0.000 2.335 76 S HA -0.126 4.344 4.470 0.000 0.000 0.217 76 S C 2.420 177.052 174.600 0.055 0.000 1.032 76 S CA 1.073 59.320 58.200 0.078 0.000 0.985 76 S CB -0.614 62.638 63.200 0.086 0.000 0.896 76 S HN 0.246 nan 8.310 nan 0.000 0.445 77 V N 1.808 121.772 119.914 0.083 0.000 2.278 77 V HA -0.245 3.875 4.120 0.000 0.000 0.251 77 V C 2.021 178.125 176.094 0.016 0.000 1.062 77 V CA 1.939 64.263 62.300 0.039 0.000 1.038 77 V CB -0.917 30.939 31.823 0.055 0.000 0.646 77 V HN 0.662 nan 8.190 nan 0.000 0.447 78 W N 1.283 122.531 121.300 -0.086 0.000 2.333 78 W HA -0.244 4.416 4.660 0.000 0.000 0.316 78 W C 2.789 179.259 176.519 -0.081 0.000 1.215 78 W CA 2.318 59.614 57.345 -0.083 0.000 1.278 78 W CB -0.363 29.087 29.460 -0.016 0.000 1.154 78 W HN 0.162 nan 8.180 nan 0.000 0.486 79 R N 0.440 120.950 120.500 0.017 0.000 2.091 79 R HA -0.216 4.124 4.340 0.000 0.000 0.238 79 R C 2.580 178.870 176.300 -0.016 0.000 1.136 79 R CA 1.831 57.902 56.100 -0.048 0.000 0.959 79 R CB -0.813 29.454 30.300 -0.054 0.000 0.856 79 R HN 0.269 nan 8.270 nan 0.000 0.437 80 L N 0.590 121.817 121.223 0.007 0.000 2.027 80 L HA -0.201 4.139 4.340 0.000 0.000 0.206 80 L C 2.465 179.406 176.870 0.119 0.000 1.074 80 L CA 1.239 56.149 54.840 0.117 0.000 0.745 80 L CB -0.394 41.714 42.059 0.081 0.000 0.898 80 L HN 0.347 nan 8.230 nan 0.000 0.433 81 L N -0.381 120.789 121.223 -0.089 0.000 1.978 81 L HA -0.324 4.016 4.340 0.000 0.000 0.218 81 L C 2.556 179.301 176.870 -0.208 0.000 1.075 81 L CA 1.607 56.327 54.840 -0.200 0.000 0.767 81 L CB -0.571 41.228 42.059 -0.433 0.000 0.890 81 L HN 0.303 nan 8.230 nan 0.000 0.434 82 L N -1.963 119.058 121.223 -0.337 0.000 2.083 82 L HA -0.250 4.090 4.340 0.000 0.000 0.209 82 L C 2.401 179.210 176.870 -0.101 0.000 1.083 82 L CA 1.351 56.022 54.840 -0.281 0.000 0.752 82 L CB -0.756 41.085 42.059 -0.365 0.000 0.899 82 L HN 0.463 nan 8.230 nan 0.000 0.433 83 W N 1.428 122.649 121.300 -0.132 0.000 2.353 83 W HA -0.238 4.422 4.660 0.000 0.000 0.319 83 W C 2.632 179.161 176.519 0.015 0.000 1.207 83 W CA 1.848 59.156 57.345 -0.062 0.000 1.291 83 W CB -0.493 28.924 29.460 -0.072 0.000 1.159 83 W HN 0.085 nan 8.180 nan 0.000 0.478 84 A N 1.057 123.647 122.820 -0.384 0.000 1.892 84 A HA -0.158 4.162 4.320 0.000 0.000 0.218 84 A C 2.171 179.633 177.584 -0.203 0.000 1.188 84 A CA 3.224 54.980 52.037 -0.469 0.000 0.631 84 A CB -1.689 17.341 19.000 0.051 0.000 0.822 84 A HN 0.596 nan 8.150 nan 0.000 0.447 85 A N -0.488 122.262 122.820 -0.117 0.000 1.908 85 A HA -0.221 4.099 4.320 0.000 0.000 0.218 85 A C 1.946 179.452 177.584 -0.129 0.000 1.181 85 A CA 2.256 54.273 52.037 -0.034 0.000 0.627 85 A CB -0.575 18.392 19.000 -0.056 0.000 0.818 85 A HN 0.553 nan 8.150 nan 0.000 0.445 86 D N -2.008 118.255 120.400 -0.228 0.000 2.110 86 D HA -0.147 4.493 4.640 0.000 0.000 0.202 86 D C 1.811 177.916 176.300 -0.324 0.000 0.975 86 D CA 1.292 55.133 54.000 -0.264 0.000 0.839 86 D CB -0.444 40.242 40.800 -0.190 0.000 0.996 86 D HN 0.399 nan 8.370 nan 0.000 0.464 87 Y N 0.259 120.174 120.300 -0.641 0.000 2.114 87 Y HA -0.242 4.308 4.550 0.000 0.000 0.282 87 Y C 1.628 177.223 175.900 -0.508 0.000 1.165 87 Y CA 1.821 59.496 58.100 -0.708 0.000 1.148 87 Y CB -0.683 36.950 38.460 -1.378 0.000 0.972 87 Y HN 0.097 nan 8.280 nan 0.000 0.504 88 Y N -0.866 119.222 120.300 -0.352 0.000 2.471 88 Y HA 0.099 4.649 4.550 0.000 0.000 0.286 88 Y C 0.104 175.708 175.900 -0.495 0.000 1.188 88 Y CA 0.394 58.237 58.100 -0.428 0.000 1.286 88 Y CB -0.435 37.836 38.460 -0.315 0.000 1.072 88 Y HN 0.202 nan 8.280 nan 0.000 0.517 89 H N -0.262 118.567 119.070 -0.402 0.000 2.748 89 H HA -0.190 4.366 4.556 0.000 0.000 0.322 89 H C -0.830 174.320 175.328 -0.298 0.000 1.208 89 H CA 0.202 56.064 56.048 -0.310 0.000 1.151 89 H CB -2.160 27.439 29.762 -0.271 0.000 1.505 89 H HN 0.376 nan 8.280 nan 0.000 0.429 90 H N -0.759 118.330 119.070 0.032 0.000 2.524 90 H HA 0.325 4.881 4.556 0.000 0.000 0.353 90 H C -2.131 173.199 175.328 0.004 0.000 1.136 90 H CA -2.478 53.586 56.048 0.025 0.000 1.193 90 H CB 1.409 31.185 29.762 0.023 0.000 1.558 90 H HN 0.079 nan 8.280 nan 0.000 0.515 91 P HA -0.060 nan 4.420 nan 0.000 0.263 91 P C 1.313 178.672 177.300 0.097 0.000 1.195 91 P CA -0.078 63.084 63.100 0.104 0.000 0.762 91 P CB 0.760 32.526 31.700 0.109 0.000 0.799 92 I N 3.946 124.555 120.570 0.065 0.000 2.335 92 I HA -0.163 4.007 4.170 0.000 0.000 0.251 92 I C 1.944 178.123 176.117 0.103 0.000 1.129 92 I CA 1.874 63.199 61.300 0.040 0.000 1.402 92 I CB -1.349 36.655 38.000 0.007 0.000 1.069 92 I HN 0.446 nan 8.210 nan 0.000 0.424 93 G N 0.197 109.089 108.800 0.153 0.000 2.433 93 G HA2 -0.306 3.655 3.960 0.000 0.000 0.216 93 G HA3 -0.306 3.655 3.960 0.000 0.000 0.216 93 G C 1.494 176.527 174.900 0.221 0.000 1.186 93 G CA 0.826 46.063 45.100 0.228 0.000 0.779 93 G HN 0.386 nan 8.290 nan 0.000 0.543 94 D N 0.468 120.946 120.400 0.130 0.000 2.127 94 D HA -0.150 4.490 4.640 0.000 0.000 0.190 94 D C 2.739 179.158 176.300 0.198 0.000 1.000 94 D CA 1.581 55.664 54.000 0.138 0.000 0.839 94 D CB -0.410 40.483 40.800 0.154 0.000 0.955 94 D HN 0.170 nan 8.370 nan 0.000 0.446 95 V N 1.186 121.178 119.914 0.130 0.000 2.255 95 V HA -0.245 3.875 4.120 0.000 0.000 0.247 95 V C 2.916 179.044 176.094 0.058 0.000 1.051 95 V CA 1.365 63.706 62.300 0.068 0.000 1.018 95 V CB -0.607 31.213 31.823 -0.005 0.000 0.641 95 V HN 0.259 nan 8.190 nan 0.000 0.445 96 L N -1.258 120.001 121.223 0.060 0.000 1.971 96 L HA -0.216 4.125 4.340 0.000 0.000 0.215 96 L C 2.458 179.391 176.870 0.106 0.000 1.072 96 L CA 2.006 56.879 54.840 0.055 0.000 0.758 96 L CB -0.645 41.498 42.059 0.141 0.000 0.889 96 L HN 0.251 nan 8.230 nan 0.000 0.433 97 F N -1.292 118.704 119.950 0.076 0.000 2.234 97 F HA -0.170 4.357 4.527 0.000 0.000 0.299 97 F C 2.680 178.479 175.800 -0.002 0.000 1.087 97 F CA 0.999 59.015 58.000 0.027 0.000 1.340 97 F CB -0.557 38.388 39.000 -0.092 0.000 1.031 97 F HN 0.147 nan 8.300 nan 0.000 0.500 98 H N -0.686 118.494 119.070 0.183 0.000 2.363 98 H HA 0.072 4.628 4.556 0.000 0.000 0.301 98 H C 2.312 177.672 175.328 0.054 0.000 1.074 98 H CA 1.275 57.376 56.048 0.089 0.000 1.354 98 H CB -0.532 29.246 29.762 0.027 0.000 1.397 98 H HN 0.235 nan 8.280 nan 0.000 0.516 99 A N 0.916 123.824 122.820 0.148 0.000 2.066 99 A HA -0.069 4.251 4.320 0.000 0.000 0.218 99 A C 2.473 180.120 177.584 0.105 0.000 1.157 99 A CA 0.655 52.722 52.037 0.049 0.000 0.670 99 A CB -0.567 18.375 19.000 -0.096 0.000 0.804 99 A HN 0.270 nan 8.150 nan 0.000 0.453 100 L N 0.587 121.935 121.223 0.209 0.000 1.971 100 L HA -0.083 4.257 4.340 0.000 0.000 0.215 100 L C -0.707 176.267 176.870 0.173 0.000 1.072 100 L CA 2.571 57.599 54.840 0.314 0.000 0.758 100 L CB -1.215 40.955 42.059 0.185 0.000 0.889 100 L HN 0.152 nan 8.230 nan 0.000 0.433 101 P HA -0.147 nan 4.420 nan 0.000 0.215 101 P C 1.863 179.211 177.300 0.080 0.000 1.153 101 P CA 1.402 64.557 63.100 0.090 0.000 0.853 101 P CB 0.008 31.762 31.700 0.091 0.000 0.788 102 I N -1.400 119.219 120.570 0.081 0.000 2.113 102 I HA -0.219 3.951 4.170 0.000 0.000 0.238 102 I C 2.273 178.428 176.117 0.062 0.000 1.070 102 I CA 1.575 62.910 61.300 0.058 0.000 1.332 102 I CB -1.322 36.703 38.000 0.041 0.000 1.044 102 I HN -0.160 nan 8.210 nan 0.000 0.402 103 L N -0.615 120.658 121.223 0.082 0.000 2.012 103 L HA -0.234 4.106 4.340 0.000 0.000 0.210 103 L C 2.347 179.273 176.870 0.094 0.000 1.073 103 L CA 1.553 56.449 54.840 0.094 0.000 0.748 103 L CB -0.666 41.477 42.059 0.140 0.000 0.891 103 L HN 0.225 nan 8.230 nan 0.000 0.431 104 L N -1.644 119.638 121.223 0.099 0.000 2.270 104 L HA 0.003 4.343 4.340 0.000 0.000 0.210 104 L C 1.777 178.674 176.870 0.045 0.000 1.104 104 L CA 0.204 55.084 54.840 0.067 0.000 0.804 104 L CB -0.249 41.842 42.059 0.053 0.000 0.937 104 L HN 0.177 nan 8.230 nan 0.000 0.450 105 R N 0.000 120.527 120.500 0.045 0.000 2.786 105 R HA 0.000 4.340 4.340 0.000 0.000 0.208 105 R CA 0.000 56.120 56.100 0.034 0.000 0.921 105 R CB 0.000 30.320 30.300 0.034 0.000 0.687 105 R HN 0.000 nan 8.270 nan 0.000 0.535