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 1mgq_1_G DATA FIRST_RESID 9 DATA SEQUENCE VNVQRPLDAL GNSLNSPVII KLKGDREFRG VLKSFDLHMN LVLNDAEELE DATA SEQUENCE DGEVTRRLGT VLIRGDNIVY ISP 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 9 V HA 0.000 nan 4.120 nan 0.000 0.000 9 V C 0.000 176.094 176.094 0.000 0.000 0.000 9 V CA 0.000 62.299 62.300 -0.001 0.000 0.000 9 V CB 0.000 31.818 31.823 -0.009 0.000 0.000 10 N N 2.960 121.662 118.700 0.004 0.000 2.472 10 N HA 0.313 5.055 4.740 0.002 0.000 0.277 10 N C 1.316 176.827 175.510 0.002 0.000 1.081 10 N CA 0.275 53.327 53.050 0.004 0.000 0.973 10 N CB 2.087 40.578 38.487 0.007 0.000 1.105 10 N HN 0.667 nan 8.380 nan 0.000 0.470 11 V N 2.292 122.206 119.914 0.001 0.000 2.511 11 V HA -0.291 3.830 4.120 0.002 0.000 0.257 11 V C 1.069 177.163 176.094 0.000 0.000 1.088 11 V CA 2.353 64.653 62.300 -0.001 0.000 1.098 11 V CB -0.983 30.840 31.823 -0.001 0.000 0.674 11 V HN 0.912 nan 8.190 nan 0.000 0.470 12 Q N -0.355 119.447 119.800 0.002 0.000 2.179 12 Q HA 0.386 4.727 4.340 0.002 0.000 0.213 12 Q C 0.649 176.652 176.000 0.005 0.000 0.833 12 Q CA -0.242 55.563 55.803 0.003 0.000 0.990 12 Q CB 0.217 28.958 28.738 0.004 0.000 1.132 12 Q HN 0.610 nan 8.270 nan 0.000 0.493 13 R N 1.211 121.715 120.500 0.006 0.000 2.494 13 R HA 0.267 4.608 4.340 0.002 0.000 0.284 13 R C -2.311 173.992 176.300 0.004 0.000 1.525 13 R CA -1.656 54.449 56.100 0.010 0.000 1.460 13 R CB 1.030 31.340 30.300 0.017 0.000 1.134 13 R HN 0.025 nan 8.270 nan 0.000 0.592 14 P HA -0.132 nan 4.420 nan 0.000 0.220 14 P C 0.846 178.128 177.300 -0.030 0.000 1.148 14 P CA 0.958 64.049 63.100 -0.014 0.000 0.803 14 P CB 0.312 32.005 31.700 -0.011 0.000 0.782 15 L N -0.697 120.518 121.223 -0.014 0.000 2.353 15 L HA -0.145 4.197 4.340 0.002 0.000 0.220 15 L C 1.559 178.412 176.870 -0.028 0.000 1.133 15 L CA 1.083 55.906 54.840 -0.029 0.000 0.798 15 L CB -0.831 41.274 42.059 0.078 0.000 0.922 15 L HN -0.033 nan 8.230 nan 0.000 0.445 16 D N 0.392 120.796 120.400 0.007 0.000 2.264 16 D HA -0.120 4.522 4.640 0.002 0.000 0.208 16 D C 2.210 178.496 176.300 -0.022 0.000 0.966 16 D CA 1.166 55.180 54.000 0.023 0.000 0.864 16 D CB 0.117 40.933 40.800 0.026 0.000 0.933 16 D HN 0.309 nan 8.370 nan 0.000 0.499 17 A N 0.339 123.123 122.820 -0.061 0.000 2.019 17 A HA -0.091 4.231 4.320 0.002 0.000 0.219 17 A C 2.262 179.768 177.584 -0.130 0.000 1.164 17 A CA 0.703 52.696 52.037 -0.073 0.000 0.644 17 A CB -0.482 18.477 19.000 -0.067 0.000 0.805 17 A HN 0.216 nan 8.150 nan 0.000 0.449 18 L N -1.117 119.944 121.223 -0.271 0.000 2.095 18 L HA -0.040 4.301 4.340 0.002 0.000 0.204 18 L C 2.861 179.597 176.870 -0.224 0.000 1.080 18 L CA 0.953 55.493 54.840 -0.500 0.000 0.759 18 L CB -0.917 40.323 42.059 -1.364 0.000 0.914 18 L HN 0.467 nan 8.230 nan 0.000 0.439 19 G N 0.278 109.079 108.800 0.001 0.000 2.469 19 G HA2 -0.293 3.668 3.960 0.002 0.000 0.219 19 G HA3 -0.293 3.668 3.960 0.002 0.000 0.219 19 G C 1.318 176.286 174.900 0.113 0.000 1.150 19 G CA 0.841 46.086 45.100 0.243 0.000 0.763 19 G HN 0.322 nan 8.290 nan 0.000 0.561 20 N N 0.560 119.286 118.700 0.043 0.000 2.364 20 N HA -0.031 4.710 4.740 0.002 0.000 0.183 20 N C 1.998 177.522 175.510 0.023 0.000 1.022 20 N CA 0.868 53.934 53.050 0.027 0.000 0.883 20 N CB -0.075 38.415 38.487 0.006 0.000 0.965 20 N HN 0.198 nan 8.380 nan 0.000 0.438 21 S N -0.067 115.641 115.700 0.013 0.000 2.556 21 S HA 0.265 4.736 4.470 0.002 0.000 0.216 21 S C 0.574 175.200 174.600 0.042 0.000 0.970 21 S CA -0.360 57.847 58.200 0.012 0.000 0.912 21 S CB 0.309 63.496 63.200 -0.022 0.000 0.790 21 S HN 0.197 nan 8.310 nan 0.000 0.504 22 L N 2.434 123.706 121.223 0.081 0.000 2.525 22 L HA 0.052 4.394 4.340 0.002 0.000 0.278 22 L C 0.621 177.528 176.870 0.062 0.000 1.218 22 L CA 0.338 55.238 54.840 0.101 0.000 0.878 22 L CB -0.126 42.007 42.059 0.123 0.000 1.127 22 L HN 0.398 nan 8.230 nan 0.000 0.492 23 N N 0.158 118.892 118.700 0.057 0.000 2.800 23 N HA -0.181 4.561 4.740 0.002 0.000 0.250 23 N C -0.761 174.769 175.510 0.033 0.000 1.078 23 N CA 0.647 53.721 53.050 0.040 0.000 0.804 23 N CB -0.602 37.905 38.487 0.034 0.000 1.135 23 N HN 0.546 nan 8.380 nan 0.000 0.565 24 S N -0.251 115.470 115.700 0.034 0.000 2.600 24 S HA 0.598 5.069 4.470 0.002 0.000 0.300 24 S C -2.558 172.059 174.600 0.029 0.000 1.087 24 S CA -1.119 57.098 58.200 0.027 0.000 0.965 24 S CB 2.187 65.400 63.200 0.023 0.000 1.089 24 S HN -0.119 nan 8.310 nan 0.000 0.496 25 P HA 0.260 nan 4.420 nan 0.000 0.271 25 P C -0.874 176.446 177.300 0.032 0.000 1.216 25 P CA -0.284 62.834 63.100 0.031 0.000 0.771 25 P CB 0.423 32.140 31.700 0.028 0.000 0.864 26 V N 0.965 120.902 119.914 0.040 0.000 3.130 26 V HA 0.635 4.756 4.120 0.002 0.000 0.310 26 V C -0.748 175.383 176.094 0.061 0.000 1.158 26 V CA -1.089 61.237 62.300 0.044 0.000 1.029 26 V CB 2.212 34.054 31.823 0.032 0.000 1.057 26 V HN 0.244 nan 8.190 nan 0.000 0.436 27 I N 2.954 123.571 120.570 0.078 0.000 2.406 27 I HA 0.516 4.688 4.170 0.002 0.000 0.290 27 I C -1.054 175.116 176.117 0.088 0.000 0.999 27 I CA -0.609 60.746 61.300 0.093 0.000 1.124 27 I CB 1.895 39.968 38.000 0.122 0.000 1.289 27 I HN 0.423 nan 8.210 nan 0.000 0.441 28 I N 5.657 126.261 120.570 0.058 0.000 2.382 28 I HA 0.349 4.520 4.170 0.002 0.000 0.286 28 I C -0.127 175.935 176.117 -0.092 0.000 1.002 28 I CA -0.925 60.377 61.300 0.003 0.000 1.135 28 I CB 1.302 39.332 38.000 0.051 0.000 1.288 28 I HN 0.450 nan 8.210 nan 0.000 0.448 29 K N 6.992 127.171 120.400 -0.367 0.000 2.213 29 K HA 0.664 4.985 4.320 0.002 0.000 0.270 29 K C -1.130 175.314 176.600 -0.261 0.000 1.002 29 K CA -0.209 55.796 56.287 -0.470 0.000 0.868 29 K CB 0.941 32.729 32.500 -1.187 0.000 1.093 29 K HN 0.549 nan 8.250 nan 0.000 0.454 30 L N 3.230 124.388 121.223 -0.109 0.000 2.313 30 L HA 0.492 4.834 4.340 0.002 0.000 0.268 30 L C 0.245 177.093 176.870 -0.037 0.000 1.010 30 L CA -1.319 53.499 54.840 -0.036 0.000 0.814 30 L CB 1.597 43.694 42.059 0.062 0.000 1.304 30 L HN 0.570 nan 8.230 nan 0.000 0.441 31 K N 0.321 120.712 120.400 -0.015 0.000 2.414 31 K HA 0.219 4.541 4.320 0.002 0.000 0.272 31 K C 0.863 177.462 176.600 -0.001 0.000 0.993 31 K CA 0.945 57.227 56.287 -0.007 0.000 0.964 31 K CB 0.309 32.809 32.500 0.001 0.000 0.925 31 K HN 0.886 nan 8.250 nan 0.000 0.487 32 G N 1.986 110.784 108.800 -0.003 0.000 2.179 32 G HA2 -0.292 3.669 3.960 0.002 0.000 0.260 32 G HA3 -0.292 3.669 3.960 0.002 0.000 0.260 32 G C 0.042 174.935 174.900 -0.011 0.000 0.977 32 G CA 0.277 45.376 45.100 -0.002 0.000 0.641 32 G HN 0.857 nan 8.290 nan 0.000 0.533 33 D N -1.590 118.798 120.400 -0.021 0.000 3.006 33 D HA -0.164 4.477 4.640 0.002 0.000 0.205 33 D C 0.791 177.059 176.300 -0.053 0.000 1.075 33 D CA 1.687 55.667 54.000 -0.035 0.000 1.000 33 D CB -0.912 39.874 40.800 -0.023 0.000 1.097 33 D HN 1.078 nan 8.370 nan 0.000 0.426 34 R N 1.456 121.930 120.500 -0.044 0.000 2.543 34 R HA 0.282 4.623 4.340 0.002 0.000 0.277 34 R C -0.006 176.231 176.300 -0.104 0.000 1.074 34 R CA 0.073 56.123 56.100 -0.084 0.000 1.076 34 R CB 0.809 31.095 30.300 -0.022 0.000 0.993 34 R HN 0.150 nan 8.270 nan 0.000 0.459 35 E N 3.810 123.874 120.200 -0.226 0.000 2.222 35 E HA 0.317 4.668 4.350 0.002 0.000 0.267 35 E C -1.665 174.703 176.600 -0.385 0.000 0.884 35 E CA -0.690 55.597 56.400 -0.188 0.000 0.764 35 E CB 0.970 30.589 29.700 -0.136 0.000 1.169 35 E HN 0.478 nan 8.360 nan 0.000 0.413 36 F N 2.257 122.179 119.950 -0.047 0.000 2.532 36 F HA 0.556 5.084 4.527 0.002 0.000 0.321 36 F C 0.097 175.887 175.800 -0.016 0.000 1.089 36 F CA -0.783 57.201 58.000 -0.026 0.000 0.926 36 F CB 2.028 41.014 39.000 -0.024 0.000 1.168 36 F HN 0.276 nan 8.300 nan 0.000 0.459 37 R N 1.541 122.135 120.500 0.158 0.000 2.561 37 R HA 0.821 5.163 4.340 0.002 0.000 0.297 37 R C -0.425 175.937 176.300 0.103 0.000 0.969 37 R CA -1.020 55.141 56.100 0.100 0.000 0.879 37 R CB 2.177 32.508 30.300 0.052 0.000 1.178 37 R HN 0.904 nan 8.270 nan 0.000 0.445 38 G N 0.648 109.496 108.800 0.081 0.000 2.428 38 G HA2 0.304 4.266 3.960 0.002 0.000 0.304 38 G HA3 0.304 4.266 3.960 0.002 0.000 0.304 38 G C -1.679 173.251 174.900 0.050 0.000 1.303 38 G CA -0.582 44.557 45.100 0.065 0.000 0.825 38 G HN 0.272 nan 8.290 nan 0.000 0.484 39 V N 0.855 120.794 119.914 0.042 0.000 2.407 39 V HA 0.449 4.571 4.120 0.002 0.000 0.278 39 V C 0.193 176.312 176.094 0.041 0.000 1.037 39 V CA -0.550 61.773 62.300 0.038 0.000 0.900 39 V CB 1.196 33.039 31.823 0.033 0.000 0.983 39 V HN 0.694 nan 8.190 nan 0.000 0.459 40 L N 6.608 127.858 121.223 0.046 0.000 2.418 40 L HA 0.331 4.672 4.340 0.002 0.000 0.274 40 L C 0.983 177.898 176.870 0.075 0.000 1.135 40 L CA 0.775 55.652 54.840 0.062 0.000 0.870 40 L CB 0.406 42.502 42.059 0.061 0.000 1.154 40 L HN 0.478 nan 8.230 nan 0.000 0.462 41 K N 1.966 122.412 120.400 0.075 0.000 2.329 41 K HA 0.344 4.665 4.320 0.002 0.000 0.198 41 K C 0.092 176.736 176.600 0.074 0.000 1.085 41 K CA 0.303 56.627 56.287 0.062 0.000 0.961 41 K CB 0.461 32.983 32.500 0.036 0.000 0.971 41 K HN 0.596 nan 8.250 nan 0.000 0.502 42 S N -0.527 115.235 115.700 0.103 0.000 2.565 42 S HA 0.692 5.163 4.470 0.002 0.000 0.269 42 S C -1.828 172.890 174.600 0.196 0.000 1.153 42 S CA -0.809 57.435 58.200 0.072 0.000 0.835 42 S CB 0.753 63.955 63.200 0.004 0.000 1.122 42 S HN 0.119 nan 8.310 nan 0.000 0.462 43 F N 0.778 120.727 119.950 -0.002 0.000 2.773 43 F HA 0.814 5.342 4.527 0.002 0.000 0.314 43 F C -1.536 174.263 175.800 -0.002 0.000 1.160 43 F CA -0.946 57.054 58.000 0.000 0.000 0.920 43 F CB 0.568 39.568 39.000 0.001 0.000 1.323 43 F HN 0.568 nan 8.300 nan 0.000 0.457 44 D N 0.831 121.364 120.400 0.222 0.000 2.636 44 D HA 0.303 4.944 4.640 0.002 0.000 0.275 44 D C 0.815 177.213 176.300 0.163 0.000 1.130 44 D CA -0.412 53.618 54.000 0.051 0.000 1.031 44 D CB 0.857 41.667 40.800 0.016 0.000 1.451 44 D HN 1.013 nan 8.370 nan 0.000 0.505 45 L N -1.205 119.996 121.223 -0.037 0.000 2.187 45 L HA -0.092 4.250 4.340 0.002 0.000 0.213 45 L C 1.042 177.842 176.870 -0.117 0.000 1.100 45 L CA 1.255 56.045 54.840 -0.084 0.000 0.765 45 L CB -0.718 41.225 42.059 -0.195 0.000 0.904 45 L HN 0.335 nan 8.230 nan 0.000 0.437 46 H N 0.823 119.938 119.070 0.075 0.000 2.556 46 H HA 0.121 4.677 4.556 0.001 0.000 0.268 46 H C 1.168 176.531 175.328 0.057 0.000 0.996 46 H CA 0.935 57.014 56.048 0.053 0.000 1.157 46 H CB -0.036 29.747 29.762 0.035 0.000 1.355 46 H HN 0.498 nan 8.280 nan 0.000 0.597 47 M N -0.326 119.378 119.600 0.173 0.000 2.899 47 M HA -0.206 4.276 4.480 0.002 0.000 0.195 47 M C -0.529 175.843 176.300 0.121 0.000 0.603 47 M CA 0.200 55.578 55.300 0.130 0.000 0.712 47 M CB -1.397 31.240 32.600 0.062 0.000 2.569 47 M HN 0.175 nan 8.290 nan 0.000 0.406 48 N N 2.340 121.130 118.700 0.150 0.000 2.454 48 N HA 0.563 5.305 4.740 0.002 0.000 0.254 48 N C -0.337 175.244 175.510 0.118 0.000 1.228 48 N CA 0.374 53.484 53.050 0.100 0.000 0.900 48 N CB 0.656 39.200 38.487 0.096 0.000 1.089 48 N HN 0.417 nan 8.380 nan 0.000 0.449 49 L N -1.654 119.611 121.223 0.070 0.000 2.479 49 L HA 0.727 5.069 4.340 0.002 0.000 0.255 49 L C -0.886 176.005 176.870 0.035 0.000 1.026 49 L CA -1.110 53.786 54.840 0.095 0.000 0.842 49 L CB 1.278 43.401 42.059 0.105 0.000 1.444 49 L HN 0.067 nan 8.230 nan 0.000 0.409 50 V N 2.045 121.988 119.914 0.048 0.000 2.495 50 V HA 0.591 4.713 4.120 0.002 0.000 0.298 50 V C -0.159 175.949 176.094 0.023 0.000 1.031 50 V CA -0.376 61.934 62.300 0.016 0.000 0.871 50 V CB 1.569 33.402 31.823 0.017 0.000 0.988 50 V HN 0.640 nan 8.190 nan 0.000 0.432 51 L N 3.873 125.096 121.223 0.001 0.000 2.330 51 L HA 0.655 4.996 4.340 0.002 0.000 0.271 51 L C -0.441 176.439 176.870 0.016 0.000 1.013 51 L CA -0.740 54.109 54.840 0.015 0.000 0.816 51 L CB 2.078 44.144 42.059 0.010 0.000 1.287 51 L HN 0.537 nan 8.230 nan 0.000 0.435 52 N N 0.461 119.176 118.700 0.026 0.000 2.384 52 N HA 0.235 4.976 4.740 0.002 0.000 0.301 52 N C -0.744 174.785 175.510 0.032 0.000 1.133 52 N CA -0.411 52.654 53.050 0.024 0.000 0.853 52 N CB 1.271 39.772 38.487 0.023 0.000 1.241 52 N HN 0.474 nan 8.380 nan 0.000 0.502 53 D N -0.636 119.782 120.400 0.031 0.000 2.689 53 D HA -0.173 4.468 4.640 0.002 0.000 0.237 53 D C -0.532 175.798 176.300 0.050 0.000 1.148 53 D CA 0.617 54.638 54.000 0.035 0.000 0.656 53 D CB -0.774 40.044 40.800 0.030 0.000 1.050 53 D HN 0.610 nan 8.370 nan 0.000 0.426 54 A N 0.548 123.407 122.820 0.064 0.000 2.351 54 A HA 0.494 4.815 4.320 0.002 0.000 0.257 54 A C 0.548 178.203 177.584 0.118 0.000 1.087 54 A CA 0.003 52.105 52.037 0.108 0.000 0.798 54 A CB 0.959 20.035 19.000 0.127 0.000 1.033 54 A HN 0.170 nan 8.150 nan 0.000 0.488 55 E N 0.326 120.609 120.200 0.138 0.000 2.292 55 E HA 0.306 4.657 4.350 0.002 0.000 0.272 55 E C -1.166 175.440 176.600 0.010 0.000 0.881 55 E CA -0.513 55.930 56.400 0.073 0.000 0.754 55 E CB 2.348 32.062 29.700 0.023 0.000 1.201 55 E HN 0.768 nan 8.360 nan 0.000 0.425 56 E N 3.085 123.209 120.200 -0.126 0.000 2.231 56 E HA 0.404 4.755 4.350 0.002 0.000 0.277 56 E C -1.321 175.073 176.600 -0.343 0.000 0.999 56 E CA -0.633 55.436 56.400 -0.551 0.000 0.827 56 E CB 0.823 30.115 29.700 -0.679 0.000 1.101 56 E HN 0.204 nan 8.360 nan 0.000 0.393 57 L N 3.214 124.205 121.223 -0.387 0.000 2.354 57 L HA 0.430 4.771 4.340 0.002 0.000 0.269 57 L C -0.797 175.959 176.870 -0.191 0.000 1.005 57 L CA -0.319 54.392 54.840 -0.215 0.000 0.819 57 L CB 2.128 44.097 42.059 -0.150 0.000 1.311 57 L HN 0.602 nan 8.230 nan 0.000 0.423 58 E N 1.980 122.107 120.200 -0.121 0.000 2.316 58 E HA 0.307 4.659 4.350 0.002 0.000 0.254 58 E C -1.542 175.022 176.600 -0.059 0.000 0.902 58 E CA -0.545 55.803 56.400 -0.088 0.000 0.801 58 E CB 1.017 30.672 29.700 -0.076 0.000 1.270 58 E HN 0.507 nan 8.360 nan 0.000 0.414 59 D N 2.459 122.831 120.400 -0.048 0.000 3.133 59 D HA -0.164 4.477 4.640 0.002 0.000 0.239 59 D C 0.953 177.235 176.300 -0.030 0.000 1.136 59 D CA 1.609 55.591 54.000 -0.031 0.000 0.898 59 D CB -1.048 39.738 40.800 -0.024 0.000 0.959 59 D HN 0.975 nan 8.370 nan 0.000 0.415 60 G N 0.222 109.003 108.800 -0.031 0.000 2.243 60 G HA2 -0.368 3.593 3.960 0.002 0.000 0.276 60 G HA3 -0.368 3.593 3.960 0.002 0.000 0.276 60 G C 0.200 175.083 174.900 -0.029 0.000 0.997 60 G CA 1.005 46.090 45.100 -0.026 0.000 0.693 60 G HN 0.510 nan 8.290 nan 0.000 0.529 61 E N -0.056 120.121 120.200 -0.038 0.000 2.158 61 E HA 0.411 4.762 4.350 0.002 0.000 0.271 61 E C 0.504 177.074 176.600 -0.050 0.000 0.911 61 E CA -0.748 55.630 56.400 -0.035 0.000 0.767 61 E CB 2.018 31.701 29.700 -0.028 0.000 1.120 61 E HN 0.095 nan 8.360 nan 0.000 0.405 62 V N 3.396 123.285 119.914 -0.043 0.000 2.539 62 V HA -0.098 4.024 4.120 0.002 0.000 0.300 62 V C 1.722 177.786 176.094 -0.050 0.000 1.019 62 V CA 1.221 63.492 62.300 -0.050 0.000 1.160 62 V CB -0.059 31.747 31.823 -0.028 0.000 0.901 62 V HN 0.829 nan 8.190 nan 0.000 0.481 63 T N 1.998 116.509 114.554 -0.071 0.000 3.014 63 T HA 0.226 4.577 4.350 0.002 0.000 0.250 63 T C 0.635 175.312 174.700 -0.039 0.000 1.060 63 T CA -0.036 62.030 62.100 -0.057 0.000 1.040 63 T CB 0.358 69.181 68.868 -0.074 0.000 0.971 63 T HN 0.581 nan 8.240 nan 0.000 0.497 64 R N 0.082 120.558 120.500 -0.040 0.000 2.561 64 R HA 0.508 4.850 4.340 0.002 0.000 0.266 64 R C -1.789 174.521 176.300 0.016 0.000 1.091 64 R CA -0.661 55.436 56.100 -0.005 0.000 0.927 64 R CB 1.712 32.018 30.300 0.011 0.000 1.240 64 R HN 0.118 nan 8.270 nan 0.000 0.449 65 R N 3.866 124.384 120.500 0.029 0.000 2.514 65 R HA 0.583 4.924 4.340 0.002 0.000 0.301 65 R C -0.853 175.479 176.300 0.054 0.000 0.962 65 R CA -0.617 55.508 56.100 0.041 0.000 0.882 65 R CB 1.446 31.761 30.300 0.026 0.000 1.143 65 R HN 0.372 nan 8.270 nan 0.000 0.452 66 L N 0.459 121.723 121.223 0.069 0.000 2.401 66 L HA 0.456 4.797 4.340 0.002 0.000 0.266 66 L C 1.159 178.056 176.870 0.046 0.000 0.991 66 L CA -0.832 54.044 54.840 0.060 0.000 0.818 66 L CB 2.154 44.260 42.059 0.078 0.000 1.321 66 L HN 0.822 nan 8.230 nan 0.000 0.413 67 G N 0.517 109.336 108.800 0.031 0.000 2.430 67 G HA2 0.076 4.038 3.960 0.002 0.000 0.216 67 G HA3 0.076 4.038 3.960 0.002 0.000 0.216 67 G C 0.417 175.329 174.900 0.020 0.000 1.146 67 G CA 0.621 45.735 45.100 0.024 0.000 0.793 67 G HN 0.504 nan 8.290 nan 0.000 0.537 68 T N -1.142 113.421 114.554 0.015 0.000 3.041 68 T HA 0.490 4.841 4.350 0.002 0.000 0.321 68 T C -1.823 172.872 174.700 -0.008 0.000 1.184 68 T CA -0.308 61.795 62.100 0.005 0.000 1.050 68 T CB 2.569 71.439 68.868 0.002 0.000 1.159 68 T HN 0.203 nan 8.240 nan 0.000 0.469 69 V N 4.069 123.967 119.914 -0.027 0.000 2.891 69 V HA 0.740 4.862 4.120 0.002 0.000 0.304 69 V C -1.880 174.165 176.094 -0.080 0.000 1.171 69 V CA -0.898 61.363 62.300 -0.065 0.000 0.943 69 V CB 1.955 33.712 31.823 -0.110 0.000 1.037 69 V HN 0.766 nan 8.190 nan 0.000 0.427 70 L N 7.840 129.015 121.223 -0.079 0.000 2.262 70 L HA 0.662 5.003 4.340 0.002 0.000 0.288 70 L C -0.583 176.222 176.870 -0.108 0.000 1.035 70 L CA 0.176 54.974 54.840 -0.069 0.000 0.820 70 L CB 0.802 42.837 42.059 -0.040 0.000 1.204 70 L HN 0.598 nan 8.230 nan 0.000 0.424 71 I N 5.130 125.625 120.570 -0.126 0.000 2.353 71 I HA 0.386 4.557 4.170 0.002 0.000 0.293 71 I C 0.555 176.627 176.117 -0.076 0.000 0.992 71 I CA -0.631 60.575 61.300 -0.156 0.000 1.268 71 I CB 0.953 38.823 38.000 -0.217 0.000 1.387 71 I HN 0.507 nan 8.210 nan 0.000 0.478 72 R N 3.594 124.055 120.500 -0.064 0.000 2.442 72 R HA 0.120 4.461 4.340 0.002 0.000 0.291 72 R C 1.303 177.595 176.300 -0.014 0.000 1.069 72 R CA 0.111 56.192 56.100 -0.031 0.000 1.022 72 R CB 0.971 31.251 30.300 -0.033 0.000 0.976 72 R HN 0.932 nan 8.270 nan 0.000 0.443 73 G N 2.146 110.956 108.800 0.017 0.000 2.450 73 G HA2 -0.311 3.650 3.960 0.002 0.000 0.220 73 G HA3 -0.311 3.650 3.960 0.002 0.000 0.220 73 G C 0.984 175.898 174.900 0.023 0.000 1.130 73 G CA 0.789 45.910 45.100 0.035 0.000 0.760 73 G HN 0.695 nan 8.290 nan 0.000 0.557 74 D N 0.443 120.850 120.400 0.012 0.000 2.265 74 D HA -0.072 4.569 4.640 0.002 0.000 0.208 74 D C 1.963 178.265 176.300 0.004 0.000 0.977 74 D CA 0.964 54.968 54.000 0.007 0.000 0.871 74 D CB -0.229 40.567 40.800 -0.007 0.000 0.925 74 D HN 0.451 nan 8.370 nan 0.000 0.485 75 N N -1.025 117.673 118.700 -0.002 0.000 2.280 75 N HA 0.183 4.924 4.740 0.002 0.000 0.192 75 N C -0.223 175.284 175.510 -0.006 0.000 1.109 75 N CA -0.160 52.889 53.050 -0.003 0.000 0.855 75 N CB 0.681 39.166 38.487 -0.003 0.000 0.974 75 N HN 0.193 nan 8.380 nan 0.000 0.482 76 I N 0.733 121.298 120.570 -0.007 0.000 2.474 76 I HA 0.013 4.185 4.170 0.002 0.000 0.287 76 I C 1.004 177.113 176.117 -0.014 0.000 1.048 76 I CA -0.266 61.023 61.300 -0.019 0.000 1.383 76 I CB 1.442 39.435 38.000 -0.012 0.000 1.412 76 I HN -0.084 nan 8.210 nan 0.000 0.531 77 V N 6.269 126.153 119.914 -0.050 0.000 2.403 77 V HA -0.020 4.102 4.120 0.002 0.000 0.239 77 V C -0.194 175.945 176.094 0.076 0.000 1.041 77 V CA 0.898 63.193 62.300 -0.009 0.000 1.051 77 V CB -0.143 31.648 31.823 -0.054 0.000 0.704 77 V HN 0.767 nan 8.190 nan 0.000 0.472 78 Y N -1.849 118.458 120.300 0.011 0.000 2.588 78 Y HA 0.803 5.354 4.550 0.001 0.000 0.343 78 Y C -1.189 174.710 175.900 -0.001 0.000 1.065 78 Y CA -2.395 55.705 58.100 0.000 0.000 1.038 78 Y CB 1.125 39.584 38.460 -0.001 0.000 1.297 78 Y HN -0.007 nan 8.280 nan 0.000 0.467 79 I N 2.236 122.969 120.570 0.271 0.000 2.498 79 I HA 0.521 4.693 4.170 0.002 0.000 0.290 79 I C -0.722 175.507 176.117 0.186 0.000 1.032 79 I CA -0.764 60.634 61.300 0.164 0.000 1.073 79 I CB 2.256 40.277 38.000 0.036 0.000 1.251 79 I HN 0.705 nan 8.210 nan 0.000 0.426 80 S N 7.746 123.554 115.700 0.179 0.000 2.774 80 S HA 0.583 5.054 4.470 0.002 0.000 0.297 80 S C -2.603 172.033 174.600 0.059 0.000 1.143 80 S CA -1.289 56.976 58.200 0.107 0.000 1.090 80 S CB 1.064 64.346 63.200 0.136 0.000 1.019 80 S HN 0.325 nan 8.310 nan 0.000 0.482 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P CA 0.000 63.108 63.100 0.014 0.000 0.800 81 P CB 0.000 31.698 31.700 -0.003 0.000 0.726