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 2xg0_1_0 DATA FIRST_RESID 2 DATA SEQUENCE AHKKGLGSTR NGRDSQAKRL GVKRYEGQVV RAGNILVRQR GTRFKPGKNV DATA SEQUENCE GMGRDFTLFA LVDGVVEFQD RGRLGRYVHV RPLA 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 0.000 177.662 177.584 0.129 0.000 1.274 2 A CA 0.000 52.078 52.037 0.069 0.000 0.836 2 A CB 0.000 19.031 19.000 0.052 0.000 0.831 3 H N 0.582 119.652 119.070 0.000 0.000 2.658 3 H HA 0.624 5.180 4.556 0.000 0.000 0.337 3 H C -0.593 174.735 175.328 0.000 0.000 1.009 3 H CA -0.130 55.919 56.048 0.000 0.000 1.231 3 H CB 1.213 30.976 29.762 0.000 0.000 1.508 3 H HN 0.273 nan 8.280 nan 0.000 0.517 4 K N 4.112 124.349 120.400 -0.271 0.000 2.206 4 K HA 0.326 4.646 4.320 0.000 0.000 0.264 4 K C -0.785 175.674 176.600 -0.234 0.000 0.967 4 K CA -0.871 55.308 56.287 -0.180 0.000 0.844 4 K CB 0.902 33.331 32.500 -0.119 0.000 1.099 4 K HN 0.555 nan 8.250 nan 0.000 0.441 5 K N 2.120 122.452 120.400 -0.114 0.000 2.123 5 K HA 0.364 4.684 4.320 0.000 0.000 0.259 5 K C -0.308 176.259 176.600 -0.055 0.000 0.960 5 K CA -0.709 55.531 56.287 -0.077 0.000 0.872 5 K CB 1.366 33.854 32.500 -0.021 0.000 1.079 5 K HN 0.762 nan 8.250 nan 0.000 0.440 6 G N 3.052 111.826 108.800 -0.044 0.000 2.403 6 G HA2 0.412 4.372 3.960 0.000 0.000 0.259 6 G HA3 0.412 4.372 3.960 0.000 0.000 0.259 6 G C -1.000 173.889 174.900 -0.019 0.000 1.244 6 G CA -0.440 44.641 45.100 -0.031 0.000 0.849 6 G HN 0.362 nan 8.290 nan 0.000 0.532 7 L N 0.979 122.192 121.223 -0.016 0.000 2.301 7 L HA 0.813 5.153 4.340 0.000 0.000 0.264 7 L C 0.755 177.620 176.870 -0.009 0.000 1.016 7 L CA -0.577 54.257 54.840 -0.011 0.000 0.821 7 L CB 2.145 44.197 42.059 -0.010 0.000 1.346 7 L HN 0.661 nan 8.230 nan 0.000 0.429 8 G N -0.899 107.897 108.800 -0.006 0.000 2.453 8 G HA2 0.593 4.553 3.960 0.000 0.000 0.323 8 G HA3 0.593 4.553 3.960 0.000 0.000 0.323 8 G C -0.231 174.667 174.900 -0.004 0.000 1.198 8 G CA -0.029 45.068 45.100 -0.005 0.000 0.959 8 G HN 0.706 nan 8.290 nan 0.000 0.482 9 S N -0.180 115.518 115.700 -0.004 0.000 2.329 9 S HA 0.662 5.132 4.470 0.000 0.000 0.234 9 S C 0.618 175.217 174.600 -0.002 0.000 1.288 9 S CA 0.650 58.848 58.200 -0.003 0.000 0.988 9 S CB 0.292 63.490 63.200 -0.003 0.000 0.924 9 S HN 1.366 nan 8.310 nan 0.000 0.479 10 T N -3.033 111.520 114.554 -0.002 0.000 2.900 10 T HA 0.550 4.900 4.350 0.000 0.000 0.303 10 T C -0.014 174.686 174.700 -0.001 0.000 1.142 10 T CA -1.073 61.027 62.100 -0.001 0.000 1.007 10 T CB 1.683 70.550 68.868 -0.001 0.000 1.156 10 T HN 0.500 nan 8.240 nan 0.000 0.490 11 R N 0.735 121.235 120.500 -0.000 0.000 2.313 11 R HA 0.162 4.502 4.340 0.000 0.000 0.199 11 R C -0.331 175.969 176.300 0.000 0.000 0.958 11 R CA 0.319 56.419 56.100 0.000 0.000 1.047 11 R CB -0.252 30.048 30.300 0.000 0.000 0.955 11 R HN 0.767 nan 8.270 nan 0.000 0.481 12 N N -1.410 117.290 118.700 0.000 0.000 2.549 12 N HA 0.239 4.979 4.740 0.000 0.000 0.281 12 N C -0.376 175.134 175.510 0.000 0.000 1.084 12 N CA -0.717 52.333 53.050 0.001 0.000 0.862 12 N CB 1.968 40.456 38.487 0.001 0.000 1.333 12 N HN -0.028 nan 8.380 nan 0.000 0.523 13 G N 1.226 110.026 108.800 0.000 0.000 4.803 13 G HA2 0.259 4.219 3.960 0.000 0.000 0.266 13 G HA3 0.259 4.219 3.960 0.000 0.000 0.266 13 G C -0.143 174.757 174.900 0.000 0.000 1.111 13 G CA -0.416 44.684 45.100 0.000 0.000 0.874 13 G HN 0.405 nan 8.290 nan 0.000 0.555 14 R N -0.332 120.168 120.500 0.001 0.000 2.944 14 R HA 0.805 5.145 4.340 0.000 0.000 0.233 14 R C -1.160 175.141 176.300 0.001 0.000 1.346 14 R CA -0.487 55.614 56.100 0.001 0.000 1.082 14 R CB 1.508 31.808 30.300 0.001 0.000 1.434 14 R HN 0.210 nan 8.270 nan 0.000 0.510 15 D N -1.703 118.698 120.400 0.002 0.000 2.972 15 D HA 0.163 4.803 4.640 0.000 0.000 0.294 15 D C -1.741 174.560 176.300 0.002 0.000 1.211 15 D CA -0.228 53.773 54.000 0.002 0.000 0.732 15 D CB 1.423 42.224 40.800 0.002 0.000 1.257 15 D HN 0.278 nan 8.370 nan 0.000 0.435 16 S N 0.047 115.749 115.700 0.003 0.000 2.568 16 S HA 0.496 4.966 4.470 0.000 0.000 0.293 16 S C -1.021 173.580 174.600 0.002 0.000 1.089 16 S CA -0.434 57.767 58.200 0.002 0.000 0.945 16 S CB 1.539 64.741 63.200 0.003 0.000 1.077 16 S HN 0.419 nan 8.310 nan 0.000 0.485 17 Q N 1.954 121.755 119.800 0.001 0.000 2.368 17 Q HA 0.259 4.599 4.340 0.000 0.000 0.331 17 Q C -0.149 175.852 176.000 0.001 0.000 1.086 17 Q CA 0.582 56.385 55.803 0.000 0.000 1.031 17 Q CB 0.271 29.008 28.738 -0.001 0.000 1.125 17 Q HN 0.709 nan 8.270 nan 0.000 0.389 18 A N 4.379 127.200 122.820 0.001 0.000 2.488 18 A HA 0.151 4.471 4.320 0.000 0.000 0.249 18 A C 0.219 177.804 177.584 0.001 0.000 1.083 18 A CA -0.263 51.775 52.037 0.002 0.000 0.768 18 A CB 0.356 19.357 19.000 0.002 0.000 1.017 18 A HN 0.768 nan 8.150 nan 0.000 0.496 19 K N 0.734 121.136 120.400 0.003 0.000 2.444 19 K HA 0.118 4.438 4.320 0.000 0.000 0.193 19 K C 0.109 176.708 176.600 -0.001 0.000 1.024 19 K CA 0.138 56.426 56.287 0.002 0.000 1.077 19 K CB 0.047 32.550 32.500 0.006 0.000 0.833 19 K HN 0.682 nan 8.250 nan 0.000 0.517 20 R N 0.138 120.638 120.500 -0.001 0.000 3.251 20 R HA -0.184 4.156 4.340 0.000 0.000 0.249 20 R C -0.681 175.615 176.300 -0.007 0.000 0.949 20 R CA 0.358 56.456 56.100 -0.004 0.000 0.645 20 R CB -2.782 27.514 30.300 -0.007 0.000 1.065 20 R HN 0.174 nan 8.270 nan 0.000 0.452 21 L N -0.389 120.832 121.223 -0.004 0.000 2.468 21 L HA 0.711 5.051 4.340 0.000 0.000 0.254 21 L C 1.435 178.294 176.870 -0.018 0.000 1.171 21 L CA 0.493 55.328 54.840 -0.008 0.000 0.809 21 L CB 0.943 43.002 42.059 -0.000 0.000 1.155 21 L HN 0.622 nan 8.230 nan 0.000 0.473 22 G N -0.357 108.419 108.800 -0.039 0.000 2.353 22 G HA2 -0.044 3.916 3.960 0.000 0.000 0.615 22 G HA3 -0.044 3.916 3.960 0.000 0.000 0.615 22 G C -1.280 173.566 174.900 -0.089 0.000 1.280 22 G CA -0.948 44.117 45.100 -0.058 0.000 1.000 22 G HN 0.398 nan 8.290 nan 0.000 0.516 23 V N 1.518 121.384 119.914 -0.079 0.000 2.479 23 V HA 0.282 4.402 4.120 0.000 0.000 0.281 23 V C 1.145 177.119 176.094 -0.201 0.000 1.031 23 V CA 0.216 62.465 62.300 -0.085 0.000 1.038 23 V CB 1.309 33.211 31.823 0.131 0.000 0.981 23 V HN 0.691 nan 8.190 nan 0.000 0.478 24 K N 3.318 123.601 120.400 -0.195 0.000 2.352 24 K HA 0.250 4.570 4.320 0.000 0.000 0.194 24 K C 0.570 176.962 176.600 -0.346 0.000 1.038 24 K CA 0.278 56.423 56.287 -0.235 0.000 1.023 24 K CB 0.285 32.717 32.500 -0.114 0.000 0.840 24 K HN 0.415 nan 8.250 nan 0.000 0.519 25 R N -0.281 120.026 120.500 -0.322 0.000 2.744 25 R HA 0.401 4.741 4.340 0.000 0.000 0.279 25 R C -0.828 175.381 176.300 -0.151 0.000 0.977 25 R CA -0.687 55.265 56.100 -0.248 0.000 0.906 25 R CB 0.999 31.280 30.300 -0.031 0.000 1.197 25 R HN -0.037 nan 8.270 nan 0.000 0.463 26 Y N -0.109 120.270 120.300 0.132 0.000 2.549 26 Y HA 0.278 4.828 4.550 0.000 0.000 0.339 26 Y C 0.860 176.861 175.900 0.169 0.000 1.053 26 Y CA -1.078 57.070 58.100 0.080 0.000 1.105 26 Y CB 1.623 40.050 38.460 -0.054 0.000 1.258 26 Y HN 0.493 nan 8.280 nan 0.000 0.478 27 E N 0.895 121.274 120.200 0.298 0.000 2.652 27 E HA 0.148 4.498 4.350 0.000 0.000 0.255 27 E C 0.549 177.266 176.600 0.196 0.000 0.952 27 E CA 1.225 57.816 56.400 0.318 0.000 0.947 27 E CB -0.028 29.789 29.700 0.196 0.000 0.912 27 E HN 0.883 nan 8.360 nan 0.000 0.489 28 G N 3.830 112.740 108.800 0.183 0.000 2.203 28 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 28 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 28 G C -0.334 174.634 174.900 0.113 0.000 1.058 28 G CA 0.030 45.204 45.100 0.123 0.000 0.781 28 G HN 0.528 nan 8.290 nan 0.000 0.496 29 Q N -0.223 119.652 119.800 0.125 0.000 2.310 29 Q HA 0.513 4.853 4.340 0.000 0.000 0.270 29 Q C 0.526 176.573 176.000 0.077 0.000 1.025 29 Q CA -0.805 55.055 55.803 0.096 0.000 0.772 29 Q CB 2.935 31.732 28.738 0.099 0.000 1.253 29 Q HN 0.804 nan 8.270 nan 0.000 0.450 30 V N 0.675 120.624 119.914 0.058 0.000 2.673 30 V HA 0.417 4.537 4.120 0.000 0.000 0.303 30 V C 0.271 176.391 176.094 0.043 0.000 1.046 30 V CA -0.313 62.016 62.300 0.048 0.000 1.126 30 V CB 0.200 32.045 31.823 0.038 0.000 0.934 30 V HN 0.508 nan 8.190 nan 0.000 0.487 31 V N 1.904 121.843 119.914 0.042 0.000 3.130 31 V HA 0.779 4.899 4.120 0.000 0.000 0.310 31 V C -0.347 175.770 176.094 0.037 0.000 1.158 31 V CA -1.302 61.021 62.300 0.039 0.000 1.029 31 V CB 2.026 33.876 31.823 0.045 0.000 1.057 31 V HN 0.999 nan 8.190 nan 0.000 0.436 32 R N 1.028 121.550 120.500 0.038 0.000 2.828 32 R HA 0.828 5.168 4.340 0.000 0.000 0.264 32 R C -0.060 176.271 176.300 0.052 0.000 1.022 32 R CA -0.370 55.753 56.100 0.038 0.000 1.021 32 R CB 1.905 32.224 30.300 0.031 0.000 1.163 32 R HN 1.151 nan 8.270 nan 0.000 0.494 33 A N 0.959 123.811 122.820 0.053 0.000 2.537 33 A HA 0.370 4.690 4.320 0.000 0.000 0.260 33 A C 1.127 178.769 177.584 0.096 0.000 1.082 33 A CA 1.234 53.317 52.037 0.076 0.000 0.765 33 A CB -0.873 18.166 19.000 0.064 0.000 1.019 33 A HN 0.929 nan 8.150 nan 0.000 0.507 34 G N 2.692 111.589 108.800 0.161 0.000 2.659 34 G HA2 -0.231 3.729 3.960 0.000 0.000 0.202 34 G HA3 -0.231 3.729 3.960 0.000 0.000 0.202 34 G C 0.268 175.249 174.900 0.135 0.000 1.186 34 G CA -0.079 45.114 45.100 0.153 0.000 0.783 34 G HN 0.884 nan 8.290 nan 0.000 0.521 35 N N 2.093 120.846 118.700 0.088 0.000 2.068 35 N HA 0.194 4.934 4.740 0.000 0.000 0.290 35 N C 0.561 176.132 175.510 0.101 0.000 1.372 35 N CA 1.011 54.099 53.050 0.064 0.000 0.863 35 N CB 0.066 38.581 38.487 0.048 0.000 1.174 35 N HN 1.086 nan 8.380 nan 0.000 0.494 36 I N 1.324 121.940 120.570 0.077 0.000 2.710 36 I HA -0.036 4.134 4.170 0.000 0.000 0.286 36 I C 0.595 176.756 176.117 0.073 0.000 1.181 36 I CA 0.350 61.718 61.300 0.114 0.000 1.430 36 I CB 0.491 38.516 38.000 0.042 0.000 1.367 36 I HN 0.497 nan 8.210 nan 0.000 0.577 37 L N 5.434 126.711 121.223 0.090 0.000 2.286 37 L HA 0.347 4.687 4.340 0.000 0.000 0.203 37 L C 0.240 177.107 176.870 -0.004 0.000 1.068 37 L CA 0.293 55.152 54.840 0.031 0.000 0.811 37 L CB -0.113 41.955 42.059 0.014 0.000 0.989 37 L HN 0.519 nan 8.230 nan 0.000 0.467 38 V N 0.196 120.112 119.914 0.004 0.000 2.932 38 V HA 0.431 4.551 4.120 0.000 0.000 0.307 38 V C -0.918 175.170 176.094 -0.010 0.000 1.147 38 V CA -0.806 61.465 62.300 -0.049 0.000 0.951 38 V CB 2.753 34.495 31.823 -0.134 0.000 1.031 38 V HN 0.103 nan 8.190 nan 0.000 0.426 39 R N 4.282 124.763 120.500 -0.032 0.000 2.343 39 R HA 0.643 4.983 4.340 0.000 0.000 0.320 39 R C -0.663 175.638 176.300 0.001 0.000 0.956 39 R CA -0.416 55.687 56.100 0.005 0.000 0.836 39 R CB 1.996 32.293 30.300 -0.004 0.000 1.151 39 R HN 0.945 nan 8.270 nan 0.000 0.450 40 Q N 1.581 121.417 119.800 0.059 0.000 2.565 40 Q HA 0.501 4.841 4.340 0.000 0.000 0.294 40 Q C -0.833 175.242 176.000 0.125 0.000 1.005 40 Q CA -1.145 54.688 55.803 0.050 0.000 0.771 40 Q CB 1.908 30.648 28.738 0.002 0.000 1.486 40 Q HN 0.155 nan 8.270 nan 0.000 0.422 41 R N 0.496 121.038 120.500 0.069 0.000 2.332 41 R HA 0.611 4.951 4.340 0.000 0.000 0.306 41 R C -0.052 176.236 176.300 -0.020 0.000 1.117 41 R CA 0.652 56.815 56.100 0.105 0.000 1.108 41 R CB 0.467 30.808 30.300 0.068 0.000 1.126 41 R HN 0.976 nan 8.270 nan 0.000 0.548 42 G N 0.308 108.981 108.800 -0.212 0.000 2.466 42 G HA2 -0.252 3.708 3.960 0.000 0.000 0.316 42 G HA3 -0.252 3.708 3.960 0.000 0.000 0.316 42 G C -0.457 173.771 174.900 -1.119 0.000 1.270 42 G CA -0.435 44.208 45.100 -0.762 0.000 0.982 42 G HN 0.253 nan 8.290 nan 0.000 0.506 43 T N 0.519 114.602 114.554 -0.785 0.000 3.218 43 T HA 0.346 4.696 4.350 0.000 0.000 0.236 43 T C 1.910 176.489 174.700 -0.202 0.000 1.005 43 T CA 0.359 62.160 62.100 -0.499 0.000 1.055 43 T CB -0.507 68.132 68.868 -0.382 0.000 1.136 43 T HN 0.521 nan 8.240 nan 0.000 0.577 44 R N 0.433 120.876 120.500 -0.094 0.000 2.211 44 R HA 0.020 4.360 4.340 0.000 0.000 0.240 44 R C -0.273 176.204 176.300 0.296 0.000 1.144 44 R CA 1.008 57.166 56.100 0.097 0.000 0.992 44 R CB 0.071 30.465 30.300 0.156 0.000 0.869 44 R HN 0.347 nan 8.270 nan 0.000 0.462 45 F N -0.480 119.380 119.950 -0.151 0.000 2.599 45 F HA 0.409 4.936 4.527 0.000 0.000 0.311 45 F C -0.315 175.332 175.800 -0.255 0.000 1.076 45 F CA -1.168 56.734 58.000 -0.163 0.000 0.937 45 F CB 1.778 40.721 39.000 -0.096 0.000 1.282 45 F HN -0.397 nan 8.300 nan 0.000 0.460 46 K N 3.343 123.557 120.400 -0.309 0.000 2.203 46 K HA 0.467 4.787 4.320 0.000 0.000 0.251 46 K C -2.764 173.619 176.600 -0.362 0.000 0.944 46 K CA -1.919 54.082 56.287 -0.478 0.000 0.829 46 K CB 1.958 33.810 32.500 -1.080 0.000 1.125 46 K HN 0.205 nan 8.250 nan 0.000 0.430 47 P HA 0.038 nan 4.420 nan 0.000 0.276 47 P C -0.435 176.884 177.300 0.032 0.000 1.235 47 P CA -0.003 63.039 63.100 -0.097 0.000 0.772 47 P CB 1.283 32.940 31.700 -0.072 0.000 0.871 48 G N 3.609 112.456 108.800 0.079 0.000 2.849 48 G HA2 0.283 4.243 3.960 0.000 0.000 0.174 48 G HA3 0.283 4.243 3.960 0.000 0.000 0.174 48 G C -0.561 174.526 174.900 0.311 0.000 1.370 48 G CA -0.773 44.597 45.100 0.449 0.000 1.040 48 G HN 0.359 nan 8.290 nan 0.000 0.582 49 K N 1.423 122.033 120.400 0.349 0.000 2.416 49 K HA 0.095 4.415 4.320 0.000 0.000 0.283 49 K C -0.239 176.395 176.600 0.055 0.000 1.037 49 K CA 0.139 56.472 56.287 0.077 0.000 0.995 49 K CB 0.288 32.756 32.500 -0.053 0.000 0.938 49 K HN 0.493 nan 8.250 nan 0.000 0.475 50 N N -0.039 118.662 118.700 0.001 0.000 2.776 50 N HA -0.159 4.581 4.740 0.000 0.000 0.250 50 N C -1.253 174.204 175.510 -0.089 0.000 1.112 50 N CA 0.697 53.728 53.050 -0.032 0.000 0.733 50 N CB -1.129 37.352 38.487 -0.009 0.000 1.097 50 N HN 0.203 nan 8.380 nan 0.000 0.558 51 V N -0.018 119.822 119.914 -0.123 0.000 2.447 51 V HA 0.644 4.764 4.120 0.000 0.000 0.292 51 V C 1.060 176.938 176.094 -0.360 0.000 1.021 51 V CA -0.386 61.765 62.300 -0.248 0.000 0.850 51 V CB 1.683 33.415 31.823 -0.152 0.000 1.005 51 V HN 0.289 nan 8.190 nan 0.000 0.426 52 G N 3.288 111.626 108.800 -0.769 0.000 2.525 52 G HA2 0.680 4.640 3.960 0.000 0.000 0.287 52 G HA3 0.680 4.640 3.960 0.000 0.000 0.287 52 G C -0.567 174.033 174.900 -0.499 0.000 1.350 52 G CA -0.583 44.087 45.100 -0.717 0.000 1.039 52 G HN 0.603 nan 8.290 nan 0.000 0.513 53 M N 0.617 120.229 119.600 0.020 0.000 2.213 53 M HA 0.375 4.855 4.480 0.000 0.000 0.243 53 M C 0.352 176.852 176.300 0.333 0.000 0.979 53 M CA -0.448 55.010 55.300 0.264 0.000 1.037 53 M CB 0.912 33.600 32.600 0.146 0.000 2.200 53 M HN 0.810 nan 8.290 nan 0.000 0.465 54 G N 2.755 111.785 108.800 0.384 0.000 2.785 54 G HA2 0.054 4.014 3.960 0.000 0.000 0.256 54 G HA3 0.054 4.014 3.960 0.000 0.000 0.256 54 G C 0.459 175.340 174.900 -0.033 0.000 1.248 54 G CA -0.466 44.688 45.100 0.090 0.000 0.914 54 G HN 0.940 nan 8.290 nan 0.000 0.580 55 R N -1.278 119.161 120.500 -0.101 0.000 2.369 55 R HA 0.075 4.415 4.340 0.000 0.000 0.200 55 R C 0.635 176.738 176.300 -0.329 0.000 1.046 55 R CA 1.478 57.466 56.100 -0.188 0.000 1.057 55 R CB -0.094 30.126 30.300 -0.133 0.000 0.888 55 R HN 0.601 nan 8.270 nan 0.000 0.474 56 D N -2.414 117.805 120.400 -0.303 0.000 2.520 56 D HA 0.053 4.693 4.640 0.000 0.000 0.223 56 D C -0.188 175.957 176.300 -0.258 0.000 1.186 56 D CA -0.591 53.211 54.000 -0.330 0.000 0.821 56 D CB 0.193 40.926 40.800 -0.111 0.000 1.072 56 D HN 0.112 nan 8.370 nan 0.000 0.518 57 F N -0.815 119.156 119.950 0.036 0.000 2.271 57 F HA -0.175 4.352 4.527 0.000 0.000 0.353 57 F C 0.078 175.914 175.800 0.060 0.000 0.587 57 F CA 0.289 58.315 58.000 0.043 0.000 1.803 57 F CB -2.515 36.500 39.000 0.025 0.000 2.380 57 F HN -0.086 nan 8.300 nan 0.000 0.271 58 T N 4.259 118.925 114.554 0.187 0.000 2.754 58 T HA 0.395 4.745 4.350 0.000 0.000 0.282 58 T C 0.725 175.606 174.700 0.303 0.000 0.923 58 T CA -0.003 62.200 62.100 0.172 0.000 1.164 58 T CB 0.066 68.981 68.868 0.079 0.000 0.873 58 T HN 0.122 nan 8.240 nan 0.000 0.537 59 L N 5.233 126.587 121.223 0.219 0.000 2.417 59 L HA 0.640 4.980 4.340 0.000 0.000 0.268 59 L C -0.009 177.018 176.870 0.261 0.000 1.158 59 L CA -0.607 54.332 54.840 0.165 0.000 0.819 59 L CB 0.211 42.290 42.059 0.033 0.000 1.112 59 L HN 0.657 nan 8.230 nan 0.000 0.458 60 F N -0.055 119.893 119.950 -0.003 0.000 2.678 60 F HA 0.763 5.290 4.527 0.000 0.000 0.308 60 F C -0.265 175.536 175.800 0.001 0.000 1.118 60 F CA -1.339 56.658 58.000 -0.005 0.000 0.959 60 F CB 0.835 39.832 39.000 -0.005 0.000 1.305 60 F HN 0.496 nan 8.300 nan 0.000 0.443 61 A N 2.128 125.003 122.820 0.092 0.000 2.520 61 A HA 0.480 4.800 4.320 0.000 0.000 0.235 61 A C 0.120 177.730 177.584 0.043 0.000 1.065 61 A CA -0.112 51.939 52.037 0.023 0.000 0.764 61 A CB 0.248 19.286 19.000 0.064 0.000 1.002 61 A HN 0.987 nan 8.150 nan 0.000 0.502 62 L N 1.453 122.664 121.223 -0.020 0.000 2.749 62 L HA 0.234 4.574 4.340 0.000 0.000 0.242 62 L C 0.046 176.934 176.870 0.030 0.000 1.103 62 L CA 0.283 55.128 54.840 0.008 0.000 0.906 62 L CB 0.553 42.576 42.059 -0.060 0.000 1.228 62 L HN 0.723 nan 8.230 nan 0.000 0.517 63 V N -5.774 114.154 119.914 0.023 0.000 3.206 63 V HA 0.545 4.665 4.120 0.000 0.000 0.305 63 V C -1.056 175.056 176.094 0.029 0.000 1.257 63 V CA -1.129 61.186 62.300 0.025 0.000 1.057 63 V CB 1.759 33.591 31.823 0.015 0.000 1.075 63 V HN -0.141 nan 8.190 nan 0.000 0.443 64 D N 0.418 120.835 120.400 0.028 0.000 2.325 64 D HA 0.612 5.252 4.640 0.000 0.000 0.262 64 D C 0.618 176.936 176.300 0.029 0.000 1.263 64 D CA 1.593 55.610 54.000 0.029 0.000 1.020 64 D CB -0.003 40.813 40.800 0.026 0.000 1.117 64 D HN 1.748 nan 8.370 nan 0.000 0.545 65 G N -2.099 106.720 108.800 0.032 0.000 2.690 65 G HA2 -0.055 3.905 3.960 0.000 0.000 0.686 65 G HA3 -0.055 3.905 3.960 0.000 0.000 0.686 65 G C -0.240 174.687 174.900 0.045 0.000 1.277 65 G CA -0.598 44.523 45.100 0.035 0.000 0.799 65 G HN 0.429 nan 8.290 nan 0.000 0.613 66 V N -0.096 119.849 119.914 0.052 0.000 3.524 66 V HA 0.338 4.458 4.120 0.000 0.000 0.303 66 V C 1.408 177.553 176.094 0.084 0.000 1.130 66 V CA 0.271 62.612 62.300 0.069 0.000 1.225 66 V CB 1.055 32.921 31.823 0.071 0.000 1.056 66 V HN 1.042 nan 8.190 nan 0.000 0.495 67 V N 1.617 121.601 119.914 0.116 0.000 2.864 67 V HA 0.682 4.802 4.120 0.000 0.000 0.314 67 V C -0.344 175.874 176.094 0.206 0.000 1.073 67 V CA -0.536 61.847 62.300 0.139 0.000 0.956 67 V CB 1.899 33.822 31.823 0.167 0.000 1.023 67 V HN 1.129 nan 8.190 nan 0.000 0.435 68 E N 1.634 121.958 120.200 0.206 0.000 2.392 68 E HA 0.587 4.937 4.350 0.000 0.000 0.279 68 E C -2.133 174.632 176.600 0.275 0.000 0.964 68 E CA -0.765 55.819 56.400 0.307 0.000 0.777 68 E CB 1.899 31.727 29.700 0.213 0.000 1.249 68 E HN 0.273 nan 8.360 nan 0.000 0.449 69 F N 1.263 121.271 119.950 0.097 0.000 2.436 69 F HA 0.390 4.917 4.527 0.000 0.000 0.340 69 F C 0.318 176.152 175.800 0.056 0.000 1.113 69 F CA -0.534 57.507 58.000 0.069 0.000 1.022 69 F CB 1.986 41.050 39.000 0.106 0.000 1.128 69 F HN 0.404 nan 8.300 nan 0.000 0.466 70 Q N 2.596 122.467 119.800 0.119 0.000 2.337 70 Q HA 0.308 4.648 4.340 0.000 0.000 0.266 70 Q C -1.587 174.460 176.000 0.077 0.000 1.023 70 Q CA -0.706 55.173 55.803 0.127 0.000 0.829 70 Q CB 2.603 31.474 28.738 0.221 0.000 1.306 70 Q HN 0.779 nan 8.270 nan 0.000 0.449 71 D N 1.150 121.585 120.400 0.058 0.000 2.384 71 D HA 0.396 5.036 4.640 0.000 0.000 0.250 71 D C -0.807 175.506 176.300 0.022 0.000 1.029 71 D CA -0.327 53.691 54.000 0.029 0.000 0.990 71 D CB 1.044 41.854 40.800 0.015 0.000 1.175 71 D HN 0.430 nan 8.370 nan 0.000 0.532 72 R N 1.673 122.188 120.500 0.024 0.000 2.568 72 R HA 0.283 4.623 4.340 0.000 0.000 0.232 72 R C 0.934 177.243 176.300 0.014 0.000 1.412 72 R CA -0.021 56.085 56.100 0.011 0.000 1.492 72 R CB 0.849 31.154 30.300 0.009 0.000 1.441 72 R HN 0.719 nan 8.270 nan 0.000 0.768 73 G N 2.092 110.895 108.800 0.005 0.000 3.234 73 G HA2 -0.409 3.551 3.960 0.000 0.000 0.328 73 G HA3 -0.409 3.551 3.960 0.000 0.000 0.328 73 G C 1.043 175.945 174.900 0.004 0.000 1.548 73 G CA 1.004 46.105 45.100 0.002 0.000 1.655 73 G HN 0.342 nan 8.290 nan 0.000 1.022 74 R N 0.131 120.636 120.500 0.008 0.000 2.552 74 R HA 0.484 4.824 4.340 0.000 0.000 0.314 74 R C 1.399 177.713 176.300 0.023 0.000 1.041 74 R CA -0.048 56.058 56.100 0.010 0.000 1.076 74 R CB 0.121 30.424 30.300 0.006 0.000 1.290 74 R HN 0.521 nan 8.270 nan 0.000 0.563 75 L N -0.936 120.313 121.223 0.043 0.000 2.966 75 L HA 0.281 4.621 4.340 0.000 0.000 0.262 75 L C 0.198 177.168 176.870 0.167 0.000 1.165 75 L CA 0.209 55.102 54.840 0.088 0.000 0.978 75 L CB 0.657 42.759 42.059 0.072 0.000 1.337 75 L HN 0.399 nan 8.230 nan 0.000 0.563 76 G N 1.167 110.025 108.800 0.096 0.000 2.592 76 G HA2 -0.146 3.814 3.960 0.000 0.000 0.684 76 G HA3 -0.146 3.814 3.960 0.000 0.000 0.684 76 G C -0.951 173.990 174.900 0.068 0.000 1.291 76 G CA -0.913 44.208 45.100 0.035 0.000 0.891 76 G HN 0.184 nan 8.290 nan 0.000 0.544 77 R N -0.205 120.197 120.500 -0.163 0.000 2.387 77 R HA 0.611 4.951 4.340 0.000 0.000 0.314 77 R C -1.200 174.900 176.300 -0.334 0.000 0.958 77 R CA -0.620 55.326 56.100 -0.257 0.000 0.846 77 R CB 1.363 31.267 30.300 -0.659 0.000 1.147 77 R HN 0.445 nan 8.270 nan 0.000 0.447 78 Y N 0.678 120.765 120.300 -0.355 0.000 2.487 78 Y HA 0.460 5.010 4.550 0.000 0.000 0.337 78 Y C 0.058 175.559 175.900 -0.665 0.000 1.076 78 Y CA -1.177 56.666 58.100 -0.427 0.000 1.115 78 Y CB 1.948 40.205 38.460 -0.339 0.000 1.235 78 Y HN 0.176 nan 8.280 nan 0.000 0.468 79 V N 3.729 123.303 119.914 -0.566 0.000 2.407 79 V HA 0.380 4.500 4.120 0.000 0.000 0.291 79 V C -0.526 175.222 176.094 -0.577 0.000 1.018 79 V CA -0.860 61.008 62.300 -0.720 0.000 0.842 79 V CB 0.713 32.155 31.823 -0.636 0.000 0.996 79 V HN 0.745 nan 8.190 nan 0.000 0.426 80 H N 2.853 121.845 119.070 -0.130 0.000 2.616 80 H HA 0.665 5.221 4.556 0.000 0.000 0.353 80 H C -0.853 174.447 175.328 -0.046 0.000 1.170 80 H CA -0.839 55.173 56.048 -0.060 0.000 1.212 80 H CB 2.584 32.330 29.762 -0.026 0.000 1.653 80 H HN 0.378 nan 8.280 nan 0.000 0.537 81 V N 2.394 122.369 119.914 0.102 0.000 2.304 81 V HA 0.172 4.292 4.120 0.000 0.000 0.278 81 V C 0.626 176.754 176.094 0.056 0.000 1.018 81 V CA -0.720 61.614 62.300 0.058 0.000 0.814 81 V CB 0.779 32.616 31.823 0.023 0.000 1.021 81 V HN 0.579 nan 8.190 nan 0.000 0.440 82 R N 6.432 126.970 120.500 0.063 0.000 2.272 82 R HA 0.287 4.627 4.340 0.000 0.000 0.334 82 R C -2.390 173.931 176.300 0.034 0.000 1.117 82 R CA -1.309 54.816 56.100 0.042 0.000 0.966 82 R CB 0.625 30.955 30.300 0.051 0.000 1.049 82 R HN 0.373 nan 8.270 nan 0.000 0.477 83 P HA -0.119 nan 4.420 nan 0.000 0.272 83 P C -1.140 176.172 177.300 0.020 0.000 1.239 83 P CA 0.018 63.130 63.100 0.019 0.000 0.807 83 P CB 0.395 32.103 31.700 0.012 0.000 0.951 84 L N -1.967 119.267 121.223 0.018 0.000 2.330 84 L HA 0.853 5.193 4.340 0.000 0.000 0.271 84 L C 0.019 176.897 176.870 0.013 0.000 1.013 84 L CA -1.369 53.481 54.840 0.018 0.000 0.816 84 L CB 0.138 42.209 42.059 0.020 0.000 1.287 84 L HN 0.274 nan 8.230 nan 0.000 0.435 85 A N 0.000 122.827 122.820 0.012 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.042 52.037 0.009 0.000 0.836 85 A CB 0.000 19.005 19.000 0.008 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486