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 2q30_1_C DATA FIRST_RESID 6 DATA SEQUENCE KSHNLLEAVR FDDQRFVXEL VHESENFKIV SFTFKAGQEL PVHSHNIEGE DATA SEQUENCE LNIVVLEGEG EFVGDGDAVI PAPRGAVLVA PISTPHGVRA VTDXKVLVTI DATA SEQUENCE APPI 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.508 176.600 -0.153 0.000 0.988 6 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 6 K CB 0.000 32.465 32.500 -0.059 0.000 1.064 7 S N 2.893 118.439 115.700 -0.257 0.000 2.607 7 S HA 0.723 5.193 4.470 -0.001 0.000 0.303 7 S C -0.957 173.358 174.600 -0.474 0.000 1.086 7 S CA -0.726 57.343 58.200 -0.219 0.000 0.995 7 S CB 1.195 64.338 63.200 -0.094 0.000 1.084 7 S HN 0.568 nan 8.310 nan 0.000 0.507 8 H N 1.511 120.571 119.070 -0.016 0.000 2.840 8 H HA 0.369 4.924 4.556 -0.001 0.000 0.340 8 H C -1.088 174.227 175.328 -0.021 0.000 1.004 8 H CA -0.808 55.228 56.048 -0.019 0.000 1.288 8 H CB 1.363 31.111 29.762 -0.023 0.000 1.607 8 H HN 0.584 nan 8.280 nan 0.000 0.522 9 N N 3.861 122.599 118.700 0.063 0.000 2.719 9 N HA 0.096 4.836 4.740 -0.001 0.000 0.243 9 N C 1.340 176.866 175.510 0.028 0.000 1.104 9 N CA -0.141 52.929 53.050 0.032 0.000 0.981 9 N CB 0.838 39.331 38.487 0.011 0.000 1.290 9 N HN 0.550 nan 8.380 nan 0.000 0.513 10 L N 0.502 121.742 121.223 0.028 0.000 2.362 10 L HA -0.003 4.337 4.340 -0.001 0.000 0.219 10 L C 1.367 178.227 176.870 -0.016 0.000 1.134 10 L CA 0.911 55.752 54.840 0.001 0.000 0.807 10 L CB -0.007 42.050 42.059 -0.003 0.000 0.927 10 L HN 0.390 nan 8.230 nan 0.000 0.447 11 L N -1.012 120.209 121.223 -0.003 0.000 2.640 11 L HA 0.073 4.412 4.340 -0.001 0.000 0.230 11 L C 2.121 178.989 176.870 -0.003 0.000 1.123 11 L CA -0.007 54.831 54.840 -0.003 0.000 0.900 11 L CB 0.038 42.105 42.059 0.015 0.000 1.146 11 L HN 0.211 nan 8.230 nan 0.000 0.484 12 E N 1.748 121.945 120.200 -0.005 0.000 2.047 12 E HA -0.075 4.275 4.350 -0.001 0.000 0.191 12 E C 0.785 177.380 176.600 -0.007 0.000 0.987 12 E CA 1.062 57.461 56.400 -0.002 0.000 0.799 12 E CB 0.248 29.947 29.700 -0.001 0.000 0.752 12 E HN 0.338 nan 8.360 nan 0.000 0.449 13 A N 1.324 124.129 122.820 -0.024 0.000 3.156 13 A HA 0.342 4.661 4.320 -0.001 0.000 0.311 13 A C -0.366 177.171 177.584 -0.078 0.000 1.129 13 A CA -0.552 51.465 52.037 -0.033 0.000 0.809 13 A CB 0.292 19.279 19.000 -0.021 0.000 1.257 13 A HN 0.163 nan 8.150 nan 0.000 0.491 14 V N -0.593 119.248 119.914 -0.123 0.000 2.963 14 V HA 0.691 4.811 4.120 -0.001 0.000 0.306 14 V C 0.199 176.087 176.094 -0.344 0.000 1.077 14 V CA -0.407 61.730 62.300 -0.272 0.000 1.124 14 V CB 0.870 32.457 31.823 -0.394 0.000 0.987 14 V HN 0.807 nan 8.190 nan 0.000 0.487 15 R N 2.704 122.962 120.500 -0.404 0.000 2.437 15 R HA 0.669 5.008 4.340 -0.001 0.000 0.310 15 R C -1.397 174.659 176.300 -0.407 0.000 0.955 15 R CA -0.412 55.515 56.100 -0.288 0.000 0.851 15 R CB 1.134 31.340 30.300 -0.157 0.000 1.161 15 R HN 0.708 nan 8.270 nan 0.000 0.446 16 F N 1.273 121.223 119.950 0.001 0.000 2.541 16 F HA 0.459 4.985 4.527 -0.000 0.000 0.331 16 F C -0.084 175.716 175.800 -0.001 0.000 1.057 16 F CA -0.570 57.436 58.000 0.010 0.000 0.975 16 F CB 1.799 40.815 39.000 0.026 0.000 1.246 16 F HN 0.435 nan 8.300 nan 0.000 0.484 17 D N 0.238 120.784 120.400 0.244 0.000 2.890 17 D HA 0.184 4.824 4.640 -0.001 0.000 0.233 17 D C -0.106 176.255 176.300 0.102 0.000 1.306 17 D CA -0.364 53.705 54.000 0.114 0.000 0.929 17 D CB 1.438 42.260 40.800 0.037 0.000 1.512 17 D HN 0.407 nan 8.370 nan 0.000 0.568 18 D N 2.627 123.066 120.400 0.065 0.000 2.178 18 D HA -0.130 4.509 4.640 -0.001 0.000 0.202 18 D C 1.777 178.100 176.300 0.037 0.000 0.974 18 D CA 1.644 55.670 54.000 0.043 0.000 0.841 18 D CB 0.202 41.016 40.800 0.023 0.000 0.953 18 D HN 0.668 nan 8.370 nan 0.000 0.478 19 Q N 0.900 120.712 119.800 0.020 0.000 2.269 19 Q HA -0.011 4.328 4.340 -0.001 0.000 0.201 19 Q C 1.232 177.230 176.000 -0.004 0.000 0.946 19 Q CA 0.918 56.723 55.803 0.004 0.000 0.877 19 Q CB -0.327 28.402 28.738 -0.015 0.000 0.963 19 Q HN 0.536 nan 8.270 nan 0.000 0.472 20 R N -2.004 118.486 120.500 -0.016 0.000 2.712 20 R HA 0.566 4.905 4.340 -0.001 0.000 0.272 20 R C -0.799 175.468 176.300 -0.056 0.000 1.032 20 R CA -0.578 55.474 56.100 -0.081 0.000 0.874 20 R CB 0.147 30.298 30.300 -0.249 0.000 1.256 20 R HN 0.351 nan 8.270 nan 0.000 0.468 21 F N 0.220 120.213 119.950 0.073 0.000 2.545 21 F HA 0.466 4.992 4.527 -0.001 0.000 0.348 21 F C -0.010 175.751 175.800 -0.065 0.000 1.163 21 F CA -0.739 57.240 58.000 -0.035 0.000 1.331 21 F CB 0.190 39.089 39.000 -0.168 0.000 1.138 21 F HN 0.140 nan 8.300 nan 0.000 0.602 25 L N 3.771 124.882 121.223 -0.187 0.000 2.477 25 L HA 0.096 4.436 4.340 -0.001 0.000 0.272 25 L C 0.256 177.021 176.870 -0.174 0.000 1.157 25 L CA 0.649 55.393 54.840 -0.160 0.000 0.889 25 L CB 0.963 42.955 42.059 -0.111 0.000 1.158 25 L HN 0.623 nan 8.230 nan 0.000 0.473 26 V N 4.026 123.813 119.914 -0.212 0.000 2.672 26 V HA 0.140 4.259 4.120 -0.001 0.000 0.242 26 V C 0.114 176.058 176.094 -0.251 0.000 1.059 26 V CA 0.719 62.804 62.300 -0.359 0.000 1.081 26 V CB -0.518 31.062 31.823 -0.404 0.000 0.752 26 V HN 0.952 nan 8.190 nan 0.000 0.472 27 H N -0.671 118.270 119.070 -0.215 0.000 3.112 27 H HA 0.565 5.121 4.556 -0.001 0.000 0.347 27 H C -1.204 174.108 175.328 -0.026 0.000 1.188 27 H CA -0.566 55.430 56.048 -0.087 0.000 1.240 27 H CB 1.720 31.439 29.762 -0.071 0.000 1.920 27 H HN 0.196 nan 8.280 nan 0.000 0.535 28 E N 3.277 123.194 120.200 -0.470 0.000 2.278 28 E HA 0.542 4.891 4.350 -0.001 0.000 0.272 28 E C -1.488 174.931 176.600 -0.302 0.000 0.890 28 E CA -0.501 55.764 56.400 -0.224 0.000 0.770 28 E CB 1.386 31.018 29.700 -0.113 0.000 1.212 28 E HN 0.705 nan 8.360 nan 0.000 0.415 29 S N 1.780 117.447 115.700 -0.055 0.000 2.705 29 S HA 0.211 4.681 4.470 -0.001 0.000 0.280 29 S C 0.916 175.545 174.600 0.049 0.000 1.174 29 S CA -0.370 57.834 58.200 0.007 0.000 0.823 29 S CB 1.037 64.330 63.200 0.156 0.000 1.162 29 S HN 0.661 nan 8.310 nan 0.000 0.487 30 E N 0.989 121.201 120.200 0.020 0.000 2.204 30 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 30 E C 1.011 177.607 176.600 -0.007 0.000 0.990 30 E CA 1.352 57.754 56.400 0.004 0.000 0.821 30 E CB -0.516 29.177 29.700 -0.012 0.000 0.750 30 E HN 0.520 nan 8.360 nan 0.000 0.477 31 N N 0.276 118.947 118.700 -0.048 0.000 2.290 31 N HA 0.059 4.799 4.740 -0.001 0.000 0.179 31 N C 0.156 175.620 175.510 -0.076 0.000 1.016 31 N CA 0.975 53.915 53.050 -0.182 0.000 0.871 31 N CB 0.119 38.336 38.487 -0.450 0.000 0.987 31 N HN 0.252 nan 8.380 nan 0.000 0.431 32 F N -1.087 118.905 119.950 0.070 0.000 2.741 32 F HA 0.527 5.053 4.527 -0.001 0.000 0.311 32 F C -0.878 174.974 175.800 0.087 0.000 1.149 32 F CA -2.108 55.932 58.000 0.067 0.000 0.930 32 F CB 0.878 39.913 39.000 0.059 0.000 1.312 32 F HN -0.376 nan 8.300 nan 0.000 0.450 33 K N 1.776 122.329 120.400 0.256 0.000 2.345 33 K HA 0.802 5.122 4.320 -0.001 0.000 0.255 33 K C -1.810 174.781 176.600 -0.014 0.000 0.934 33 K CA -0.570 55.779 56.287 0.102 0.000 0.801 33 K CB 1.688 34.227 32.500 0.064 0.000 1.137 33 K HN 0.764 nan 8.250 nan 0.000 0.424 34 I N 4.537 125.064 120.570 -0.071 0.000 2.436 34 I HA 0.370 4.540 4.170 -0.001 0.000 0.289 34 I C -0.952 175.096 176.117 -0.114 0.000 1.010 34 I CA -1.164 60.048 61.300 -0.148 0.000 1.098 34 I CB 1.940 39.780 38.000 -0.267 0.000 1.266 34 I HN 0.256 nan 8.210 nan 0.000 0.434 35 V N 4.029 123.890 119.914 -0.088 0.000 2.841 35 V HA 0.503 4.623 4.120 -0.001 0.000 0.310 35 V C -0.144 175.848 176.094 -0.169 0.000 1.090 35 V CA -0.636 61.566 62.300 -0.164 0.000 0.930 35 V CB 2.197 33.928 31.823 -0.153 0.000 1.014 35 V HN 0.852 nan 8.190 nan 0.000 0.425 36 S N 2.688 118.208 115.700 -0.299 0.000 2.593 36 S HA 0.885 5.355 4.470 -0.001 0.000 0.297 36 S C -1.195 173.117 174.600 -0.479 0.000 1.112 36 S CA -0.525 57.553 58.200 -0.203 0.000 1.043 36 S CB 1.525 64.639 63.200 -0.143 0.000 1.054 36 S HN 0.373 nan 8.310 nan 0.000 0.516 37 F N 0.345 120.246 119.950 -0.082 0.000 2.529 37 F HA 0.517 5.043 4.527 -0.001 0.000 0.320 37 F C 0.228 175.809 175.800 -0.365 0.000 1.118 37 F CA -0.482 57.361 58.000 -0.262 0.000 0.915 37 F CB 2.617 41.397 39.000 -0.367 0.000 1.161 37 F HN 0.563 nan 8.300 nan 0.000 0.445 38 T N 3.944 118.320 114.554 -0.297 0.000 2.792 38 T HA 0.647 4.997 4.350 -0.001 0.000 0.280 38 T C -1.028 173.562 174.700 -0.184 0.000 0.990 38 T CA -0.521 61.469 62.100 -0.183 0.000 0.960 38 T CB 0.539 69.268 68.868 -0.232 0.000 0.939 38 T HN 0.203 nan 8.240 nan 0.000 0.439 39 F N 1.433 121.566 119.950 0.306 0.000 2.532 39 F HA 0.539 5.066 4.527 -0.001 0.000 0.321 39 F C 0.638 176.649 175.800 0.351 0.000 1.089 39 F CA -1.287 56.905 58.000 0.319 0.000 0.926 39 F CB 1.706 40.824 39.000 0.196 0.000 1.168 39 F HN 0.195 nan 8.300 nan 0.000 0.459 40 K N 1.299 121.955 120.400 0.426 0.000 2.154 40 K HA 0.642 4.961 4.320 -0.001 0.000 0.264 40 K C -0.121 176.567 176.600 0.147 0.000 1.008 40 K CA -0.728 55.645 56.287 0.144 0.000 0.937 40 K CB 1.121 33.632 32.500 0.018 0.000 1.002 40 K HN 0.771 nan 8.250 nan 0.000 0.469 41 A N 1.208 124.054 122.820 0.043 0.000 2.584 41 A HA 0.285 4.605 4.320 -0.001 0.000 0.239 41 A C 1.212 178.815 177.584 0.032 0.000 1.043 41 A CA 1.130 53.182 52.037 0.025 0.000 0.756 41 A CB -0.882 18.111 19.000 -0.012 0.000 0.963 41 A HN 0.944 nan 8.150 nan 0.000 0.511 42 G N 1.297 110.109 108.800 0.019 0.000 2.241 42 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.244 42 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.244 42 G C 0.350 175.287 174.900 0.061 0.000 0.998 42 G CA 0.490 45.604 45.100 0.023 0.000 0.621 42 G HN 0.956 nan 8.290 nan 0.000 0.519 43 Q N 0.480 120.362 119.800 0.138 0.000 2.417 43 Q HA 0.573 4.913 4.340 -0.001 0.000 0.241 43 Q C -0.065 176.052 176.000 0.196 0.000 1.008 43 Q CA 0.326 56.291 55.803 0.270 0.000 0.901 43 Q CB 1.010 30.032 28.738 0.474 0.000 1.259 43 Q HN 0.512 nan 8.270 nan 0.000 0.489 44 E N 1.182 121.568 120.200 0.311 0.000 2.321 44 E HA 0.255 4.605 4.350 -0.001 0.000 0.278 44 E C -1.923 174.804 176.600 0.210 0.000 0.902 44 E CA -0.755 55.714 56.400 0.115 0.000 0.758 44 E CB 1.328 31.059 29.700 0.052 0.000 1.213 44 E HN 0.338 nan 8.360 nan 0.000 0.426 45 L N 5.891 127.092 121.223 -0.037 0.000 2.261 45 L HA 0.475 4.814 4.340 -0.001 0.000 0.289 45 L C -2.585 174.241 176.870 -0.074 0.000 1.059 45 L CA -1.774 52.869 54.840 -0.329 0.000 0.816 45 L CB 0.609 42.356 42.059 -0.519 0.000 1.191 45 L HN 0.383 nan 8.230 nan 0.000 0.431 46 P HA 0.019 nan 4.420 nan 0.000 0.269 46 P C -0.588 176.766 177.300 0.090 0.000 1.209 46 P CA -0.276 62.864 63.100 0.066 0.000 0.776 46 P CB 0.476 32.232 31.700 0.093 0.000 0.876 47 V N 5.167 125.091 119.914 0.018 0.000 2.557 47 V HA 0.024 4.144 4.120 -0.001 0.000 0.301 47 V C 0.771 176.828 176.094 -0.061 0.000 1.026 47 V CA 1.040 63.302 62.300 -0.064 0.000 1.137 47 V CB -1.139 30.641 31.823 -0.071 0.000 0.917 47 V HN 0.754 nan 8.190 nan 0.000 0.484 48 H N 2.634 121.499 119.070 -0.340 0.000 3.008 48 H HA 0.833 5.388 4.556 -0.001 0.000 0.354 48 H C -0.788 174.176 175.328 -0.605 0.000 1.252 48 H CA -0.468 55.352 56.048 -0.380 0.000 1.117 48 H CB 2.091 31.684 29.762 -0.282 0.000 1.857 48 H HN 0.611 nan 8.280 nan 0.000 0.547 49 S N 0.293 115.776 115.700 -0.361 0.000 2.615 49 S HA 0.482 4.952 4.470 -0.001 0.000 0.269 49 S C -1.783 172.631 174.600 -0.310 0.000 1.161 49 S CA -0.946 57.100 58.200 -0.257 0.000 0.817 49 S CB 2.221 65.341 63.200 -0.133 0.000 1.131 49 S HN 0.864 nan 8.310 nan 0.000 0.467 50 H N 0.405 119.534 119.070 0.099 0.000 2.667 50 H HA 0.524 5.079 4.556 -0.001 0.000 0.353 50 H C -0.949 174.418 175.328 0.065 0.000 1.072 50 H CA -0.753 55.347 56.048 0.086 0.000 1.214 50 H CB 1.100 30.926 29.762 0.106 0.000 1.600 50 H HN 0.531 nan 8.280 nan 0.000 0.527 51 N N 3.684 122.469 118.700 0.141 0.000 3.178 51 N HA 0.160 4.899 4.740 -0.001 0.000 0.300 51 N C -0.553 175.011 175.510 0.089 0.000 1.242 51 N CA 0.000 53.104 53.050 0.090 0.000 1.192 51 N CB -0.342 38.178 38.487 0.054 0.000 1.463 51 N HN 0.580 nan 8.380 nan 0.000 0.539 52 I N -3.334 117.297 120.570 0.101 0.000 2.994 52 I HA 0.529 4.699 4.170 -0.001 0.000 0.306 52 I C -0.446 175.706 176.117 0.060 0.000 1.195 52 I CA -1.060 60.283 61.300 0.073 0.000 1.001 52 I CB 2.132 40.174 38.000 0.070 0.000 1.244 52 I HN -0.255 nan 8.210 nan 0.000 0.437 53 E N 2.338 122.562 120.200 0.040 0.000 2.383 53 E HA 0.634 4.983 4.350 -0.001 0.000 0.264 53 E C 0.248 176.865 176.600 0.029 0.000 1.050 53 E CA 0.446 56.864 56.400 0.030 0.000 0.896 53 E CB 1.209 30.921 29.700 0.021 0.000 0.982 53 E HN 1.047 nan 8.360 nan 0.000 0.424 54 G N 1.796 110.610 108.800 0.024 0.000 2.347 54 G HA2 0.069 4.028 3.960 -0.001 0.000 0.477 54 G HA3 0.069 4.028 3.960 -0.001 0.000 0.477 54 G C -1.174 173.732 174.900 0.010 0.000 1.349 54 G CA -0.896 44.216 45.100 0.020 0.000 1.000 54 G HN 0.383 nan 8.290 nan 0.000 0.605 55 E N -1.413 118.787 120.200 0.001 0.000 2.410 55 E HA 0.768 5.117 4.350 -0.001 0.000 0.269 55 E C -0.320 176.257 176.600 -0.039 0.000 0.937 55 E CA -0.930 55.451 56.400 -0.031 0.000 0.793 55 E CB 2.629 32.309 29.700 -0.033 0.000 1.314 55 E HN 0.911 nan 8.360 nan 0.000 0.447 56 L N -0.642 120.521 121.223 -0.101 0.000 2.376 56 L HA 0.724 5.064 4.340 -0.001 0.000 0.258 56 L C -1.281 175.513 176.870 -0.126 0.000 1.013 56 L CA -1.068 53.709 54.840 -0.104 0.000 0.822 56 L CB 1.910 43.870 42.059 -0.165 0.000 1.388 56 L HN 0.572 nan 8.230 nan 0.000 0.413 57 N N 0.711 119.358 118.700 -0.088 0.000 2.240 57 N HA 0.731 5.470 4.740 -0.001 0.000 0.302 57 N C -1.529 173.942 175.510 -0.065 0.000 1.106 57 N CA -0.706 52.285 53.050 -0.100 0.000 0.778 57 N CB 2.258 40.705 38.487 -0.067 0.000 1.431 57 N HN 0.778 nan 8.380 nan 0.000 0.479 58 I N 1.452 121.975 120.570 -0.078 0.000 2.439 58 I HA 0.358 4.528 4.170 -0.001 0.000 0.285 58 I C -0.949 175.239 176.117 0.118 0.000 1.021 58 I CA -1.207 60.123 61.300 0.051 0.000 1.091 58 I CB 1.871 39.937 38.000 0.109 0.000 1.242 58 I HN 0.306 nan 8.210 nan 0.000 0.439 59 V N 6.841 126.836 119.914 0.136 0.000 2.398 59 V HA 0.308 4.428 4.120 -0.001 0.000 0.286 59 V C 0.176 176.368 176.094 0.164 0.000 1.026 59 V CA -0.813 61.571 62.300 0.139 0.000 0.868 59 V CB 1.909 33.776 31.823 0.075 0.000 0.982 59 V HN 0.384 nan 8.190 nan 0.000 0.443 60 V N 6.742 126.757 119.914 0.169 0.000 2.405 60 V HA 0.183 4.302 4.120 -0.001 0.000 0.264 60 V C 1.062 177.206 176.094 0.083 0.000 1.048 60 V CA 0.069 62.435 62.300 0.110 0.000 0.966 60 V CB 0.760 32.607 31.823 0.039 0.000 1.015 60 V HN 0.760 nan 8.190 nan 0.000 0.477 61 L N 2.686 123.960 121.223 0.085 0.000 2.162 61 L HA 0.265 4.605 4.340 -0.001 0.000 0.205 61 L C 0.886 177.792 176.870 0.060 0.000 1.086 61 L CA 0.824 55.704 54.840 0.066 0.000 0.778 61 L CB 0.154 42.250 42.059 0.061 0.000 0.928 61 L HN 0.668 nan 8.230 nan 0.000 0.446 62 E N -1.232 119.012 120.200 0.072 0.000 2.352 62 E HA 0.513 4.863 4.350 -0.001 0.000 0.280 62 E C -0.359 176.289 176.600 0.079 0.000 0.930 62 E CA 0.228 56.671 56.400 0.072 0.000 0.765 62 E CB 1.709 31.460 29.700 0.085 0.000 1.219 62 E HN 0.176 nan 8.360 nan 0.000 0.434 63 G N 2.375 111.211 108.800 0.060 0.000 2.725 63 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.220 63 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.220 63 G C -0.946 173.953 174.900 -0.001 0.000 1.357 63 G CA -0.095 45.032 45.100 0.045 0.000 0.866 63 G HN 0.589 nan 8.290 nan 0.000 0.548 64 E N -0.812 119.370 120.200 -0.031 0.000 2.356 64 E HA 0.638 4.988 4.350 -0.001 0.000 0.275 64 E C 0.385 176.904 176.600 -0.135 0.000 0.904 64 E CA -0.343 56.007 56.400 -0.083 0.000 0.757 64 E CB 1.987 31.648 29.700 -0.064 0.000 1.232 64 E HN 1.253 nan 8.360 nan 0.000 0.442 65 G N 1.345 110.015 108.800 -0.217 0.000 2.694 65 G HA2 0.462 4.421 3.960 -0.001 0.000 0.246 65 G HA3 0.462 4.421 3.960 -0.001 0.000 0.246 65 G C -1.354 173.349 174.900 -0.329 0.000 1.205 65 G CA -0.561 44.374 45.100 -0.276 0.000 0.891 65 G HN 0.397 nan 8.290 nan 0.000 0.515 66 E N -0.613 119.359 120.200 -0.378 0.000 2.331 66 E HA 0.450 4.799 4.350 -0.001 0.000 0.275 66 E C -1.673 174.707 176.600 -0.366 0.000 0.895 66 E CA -0.612 55.584 56.400 -0.339 0.000 0.753 66 E CB 2.601 32.196 29.700 -0.176 0.000 1.216 66 E HN 0.201 nan 8.360 nan 0.000 0.434 67 F N 1.316 121.218 119.950 -0.080 0.000 2.420 67 F HA 0.251 4.778 4.527 -0.000 0.000 0.352 67 F C 0.237 175.998 175.800 -0.065 0.000 1.108 67 F CA -0.646 57.309 58.000 -0.073 0.000 1.162 67 F CB 0.733 39.702 39.000 -0.052 0.000 1.118 67 F HN 0.086 nan 8.300 nan 0.000 0.510 68 V N 2.888 122.863 119.914 0.103 0.000 2.483 68 V HA 0.852 4.972 4.120 -0.001 0.000 0.295 68 V C 0.397 176.508 176.094 0.028 0.000 1.035 68 V CA -0.593 61.726 62.300 0.032 0.000 0.896 68 V CB 1.217 33.030 31.823 -0.016 0.000 0.986 68 V HN 0.933 nan 8.190 nan 0.000 0.447 69 G N 1.716 110.524 108.800 0.012 0.000 3.209 69 G HA2 0.483 4.443 3.960 -0.001 0.000 0.236 69 G HA3 0.483 4.443 3.960 -0.001 0.000 0.236 69 G C -1.132 173.758 174.900 -0.017 0.000 1.329 69 G CA -0.567 44.531 45.100 -0.002 0.000 1.015 69 G HN 0.624 nan 8.290 nan 0.000 0.571 70 D N -1.103 119.285 120.400 -0.019 0.000 2.443 70 D HA 0.393 5.032 4.640 -0.001 0.000 0.239 70 D C 1.452 177.743 176.300 -0.014 0.000 1.136 70 D CA 1.669 55.656 54.000 -0.021 0.000 0.879 70 D CB 0.566 41.355 40.800 -0.019 0.000 1.195 70 D HN 1.215 nan 8.370 nan 0.000 0.443 71 G N 3.065 111.856 108.800 -0.014 0.000 2.168 71 G HA2 -0.372 3.587 3.960 -0.001 0.000 0.257 71 G HA3 -0.372 3.587 3.960 -0.001 0.000 0.257 71 G C 0.670 175.565 174.900 -0.009 0.000 0.997 71 G CA 0.670 45.764 45.100 -0.010 0.000 0.708 71 G HN 0.919 nan 8.290 nan 0.000 0.520 72 D N -2.268 118.126 120.400 -0.011 0.000 3.041 72 D HA -0.083 4.557 4.640 -0.001 0.000 0.220 72 D C 1.020 177.315 176.300 -0.008 0.000 1.157 72 D CA 1.867 55.860 54.000 -0.011 0.000 0.876 72 D CB -1.241 39.552 40.800 -0.011 0.000 1.107 72 D HN 1.797 nan 8.370 nan 0.000 0.422 73 A N -0.214 122.604 122.820 -0.004 0.000 2.462 73 A HA 0.504 4.823 4.320 -0.001 0.000 0.243 73 A C 0.572 178.161 177.584 0.008 0.000 1.076 73 A CA 0.323 52.360 52.037 0.001 0.000 0.773 73 A CB 0.655 19.657 19.000 0.002 0.000 1.010 73 A HN 0.789 nan 8.150 nan 0.000 0.493 74 V N 0.541 120.461 119.914 0.010 0.000 2.823 74 V HA 0.808 4.928 4.120 -0.001 0.000 0.312 74 V C -0.498 175.618 176.094 0.037 0.000 1.072 74 V CA -0.841 61.469 62.300 0.017 0.000 0.937 74 V CB 1.591 33.406 31.823 -0.012 0.000 1.013 74 V HN 0.666 nan 8.190 nan 0.000 0.430 75 I N 3.349 123.967 120.570 0.080 0.000 2.436 75 I HA 0.496 4.665 4.170 -0.001 0.000 0.289 75 I C -2.546 173.610 176.117 0.064 0.000 1.010 75 I CA -2.223 59.145 61.300 0.113 0.000 1.098 75 I CB 2.488 40.618 38.000 0.215 0.000 1.266 75 I HN 0.447 nan 8.210 nan 0.000 0.434 76 P HA 0.027 nan 4.420 nan 0.000 0.265 76 P C -0.642 176.577 177.300 -0.135 0.000 1.193 76 P CA -0.096 62.961 63.100 -0.072 0.000 0.765 76 P CB 0.646 32.323 31.700 -0.038 0.000 0.823 77 A N 4.864 127.474 122.820 -0.350 0.000 3.064 77 A HA 0.437 4.757 4.320 -0.001 0.000 0.339 77 A C -2.284 175.123 177.584 -0.295 0.000 1.078 77 A CA -1.427 50.246 52.037 -0.607 0.000 0.869 77 A CB -0.002 18.166 19.000 -1.387 0.000 1.067 77 A HN 0.329 nan 8.150 nan 0.000 0.480 78 P HA 0.113 nan 4.420 nan 0.000 0.274 78 P C -0.055 177.222 177.300 -0.038 0.000 1.256 78 P CA -0.548 62.511 63.100 -0.069 0.000 0.795 78 P CB 0.595 32.279 31.700 -0.028 0.000 1.038 79 R N -0.052 120.439 120.500 -0.015 0.000 2.585 79 R HA 0.210 4.549 4.340 -0.001 0.000 0.275 79 R C 1.243 177.560 176.300 0.028 0.000 1.018 79 R CA 1.479 57.586 56.100 0.011 0.000 1.072 79 R CB -0.971 29.339 30.300 0.017 0.000 0.953 79 R HN 0.860 nan 8.270 nan 0.000 0.419 80 G N 1.874 110.702 108.800 0.047 0.000 2.176 80 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.253 80 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.253 80 G C 0.089 175.037 174.900 0.081 0.000 0.979 80 G CA 0.093 45.226 45.100 0.056 0.000 0.641 80 G HN 0.932 nan 8.290 nan 0.000 0.530 81 A N -0.490 122.398 122.820 0.113 0.000 2.407 81 A HA 0.698 5.017 4.320 -0.001 0.000 0.248 81 A C 0.321 178.062 177.584 0.260 0.000 1.082 81 A CA 0.541 52.696 52.037 0.197 0.000 0.785 81 A CB 1.474 20.641 19.000 0.278 0.000 1.020 81 A HN 1.629 nan 8.150 nan 0.000 0.489 82 V N 4.301 124.311 119.914 0.160 0.000 2.483 82 V HA 0.566 4.686 4.120 -0.001 0.000 0.297 82 V C -0.995 174.986 176.094 -0.189 0.000 1.027 82 V CA -0.719 61.602 62.300 0.035 0.000 0.855 82 V CB 1.345 33.171 31.823 0.005 0.000 0.995 82 V HN 0.926 nan 8.190 nan 0.000 0.424 83 L N 7.729 128.636 121.223 -0.527 0.000 2.289 83 L HA 0.738 5.077 4.340 -0.001 0.000 0.285 83 L C -0.698 175.934 176.870 -0.396 0.000 1.049 83 L CA 0.256 54.626 54.840 -0.784 0.000 0.804 83 L CB 1.727 42.897 42.059 -1.482 0.000 1.195 83 L HN 0.511 nan 8.230 nan 0.000 0.428 84 V N 4.971 124.715 119.914 -0.284 0.000 2.487 84 V HA 0.941 5.060 4.120 -0.001 0.000 0.298 84 V C -0.139 175.845 176.094 -0.182 0.000 1.028 84 V CA -0.147 62.039 62.300 -0.190 0.000 0.860 84 V CB 0.998 32.749 31.823 -0.120 0.000 0.991 84 V HN 1.017 nan 8.190 nan 0.000 0.427 85 A N 6.268 128.978 122.820 -0.183 0.000 2.572 85 A HA 0.968 5.288 4.320 -0.001 0.000 0.295 85 A C -3.225 174.280 177.584 -0.131 0.000 1.072 85 A CA -1.729 50.214 52.037 -0.157 0.000 0.691 85 A CB 2.181 21.064 19.000 -0.194 0.000 1.291 85 A HN 0.582 nan 8.150 nan 0.000 0.404 86 P HA 0.251 nan 4.420 nan 0.000 0.269 86 P C 0.822 178.108 177.300 -0.024 0.000 1.209 86 P CA -0.156 62.923 63.100 -0.034 0.000 0.776 86 P CB 0.408 32.106 31.700 -0.004 0.000 0.876 87 I N 1.282 121.859 120.570 0.012 0.000 2.315 87 I HA -0.296 3.873 4.170 -0.001 0.000 0.251 87 I C 1.913 178.162 176.117 0.220 0.000 1.125 87 I CA 2.157 63.526 61.300 0.115 0.000 1.392 87 I CB -0.521 37.554 38.000 0.125 0.000 1.065 87 I HN 0.402 nan 8.210 nan 0.000 0.424 88 S N -1.452 114.324 115.700 0.126 0.000 2.562 88 S HA 0.020 4.490 4.470 -0.001 0.000 0.221 88 S C 0.953 175.595 174.600 0.069 0.000 0.975 88 S CA -0.022 58.235 58.200 0.096 0.000 0.918 88 S CB -0.526 62.713 63.200 0.064 0.000 0.772 88 S HN 0.233 nan 8.310 nan 0.000 0.531 89 T N 4.962 119.570 114.554 0.090 0.000 2.749 89 T HA 0.381 4.731 4.350 -0.001 0.000 0.295 89 T C -2.778 171.980 174.700 0.097 0.000 0.936 89 T CA -1.288 60.851 62.100 0.065 0.000 1.060 89 T CB 1.067 69.959 68.868 0.040 0.000 0.904 89 T HN 0.100 nan 8.240 nan 0.000 0.500 90 P HA 0.004 nan 4.420 nan 0.000 0.261 90 P C -0.459 176.764 177.300 -0.128 0.000 1.183 90 P CA 0.302 63.306 63.100 -0.161 0.000 0.761 90 P CB 0.122 31.758 31.700 -0.107 0.000 0.785 91 H N 1.633 120.564 119.070 -0.232 0.000 2.894 91 H HA 0.802 5.358 4.556 -0.001 0.000 0.367 91 H C -0.567 174.610 175.328 -0.252 0.000 1.144 91 H CA -1.179 54.736 56.048 -0.222 0.000 1.180 91 H CB 1.844 31.462 29.762 -0.240 0.000 1.758 91 H HN 0.526 nan 8.280 nan 0.000 0.541 92 G N 0.308 109.094 108.800 -0.024 0.000 2.682 92 G HA2 0.509 4.469 3.960 -0.001 0.000 0.290 92 G HA3 0.509 4.469 3.960 -0.001 0.000 0.290 92 G C -1.763 173.139 174.900 0.003 0.000 1.425 92 G CA -0.696 44.389 45.100 -0.025 0.000 0.807 92 G HN 0.521 nan 8.290 nan 0.000 0.482 93 V N 0.088 119.945 119.914 -0.097 0.000 2.686 93 V HA 0.657 4.776 4.120 -0.001 0.000 0.306 93 V C -0.330 175.530 176.094 -0.389 0.000 1.065 93 V CA -0.817 61.352 62.300 -0.219 0.000 0.894 93 V CB 1.924 33.601 31.823 -0.244 0.000 1.004 93 V HN 0.823 nan 8.190 nan 0.000 0.424 94 R N 2.877 123.148 120.500 -0.382 0.000 2.437 94 R HA 0.793 5.132 4.340 -0.001 0.000 0.310 94 R C -0.309 175.731 176.300 -0.432 0.000 0.955 94 R CA -0.384 55.500 56.100 -0.360 0.000 0.851 94 R CB 1.697 31.881 30.300 -0.194 0.000 1.161 94 R HN 0.898 nan 8.270 nan 0.000 0.446 95 A N 3.754 126.292 122.820 -0.469 0.000 2.320 95 A HA 0.288 4.608 4.320 -0.001 0.000 0.287 95 A C 0.637 178.132 177.584 -0.148 0.000 1.181 95 A CA -0.587 51.262 52.037 -0.313 0.000 0.831 95 A CB 1.158 20.040 19.000 -0.197 0.000 1.102 95 A HN 0.648 nan 8.150 nan 0.000 0.513 96 V N 2.262 122.103 119.914 -0.122 0.000 2.492 96 V HA 0.003 4.122 4.120 -0.001 0.000 0.241 96 V C 1.643 177.711 176.094 -0.044 0.000 1.041 96 V CA 2.132 64.386 62.300 -0.078 0.000 1.057 96 V CB -0.577 31.196 31.823 -0.083 0.000 0.711 96 V HN 1.018 nan 8.190 nan 0.000 0.468 97 T N -2.840 111.695 114.554 -0.032 0.000 2.870 97 T HA 0.379 4.729 4.350 -0.001 0.000 0.277 97 T C -0.331 174.390 174.700 0.035 0.000 1.000 97 T CA -0.757 61.341 62.100 -0.004 0.000 0.982 97 T CB 1.448 70.317 68.868 0.001 0.000 1.249 97 T HN 0.089 nan 8.240 nan 0.000 0.589 101 V N 1.026 121.108 119.914 0.280 0.000 2.960 101 V HA 0.818 4.938 4.120 -0.001 0.000 0.315 101 V C -1.494 174.730 176.094 0.217 0.000 1.087 101 V CA -1.006 61.450 62.300 0.259 0.000 0.982 101 V CB 1.802 33.824 31.823 0.333 0.000 1.039 101 V HN 0.646 nan 8.190 nan 0.000 0.437 102 L N 3.342 124.664 121.223 0.165 0.000 2.349 102 L HA 0.792 5.131 4.340 -0.001 0.000 0.278 102 L C -0.675 176.267 176.870 0.119 0.000 0.996 102 L CA -0.203 54.699 54.840 0.103 0.000 0.825 102 L CB 1.740 43.818 42.059 0.031 0.000 1.243 102 L HN 0.690 nan 8.230 nan 0.000 0.412 103 V N 3.822 123.823 119.914 0.144 0.000 2.417 103 V HA 0.614 4.734 4.120 -0.001 0.000 0.291 103 V C -0.003 176.112 176.094 0.035 0.000 1.024 103 V CA -0.415 61.965 62.300 0.134 0.000 0.861 103 V CB 1.748 33.741 31.823 0.285 0.000 0.985 103 V HN 0.829 nan 8.190 nan 0.000 0.436 104 T N 6.296 120.842 114.554 -0.014 0.000 2.807 104 T HA 0.697 5.046 4.350 -0.001 0.000 0.279 104 T C -0.443 174.255 174.700 -0.002 0.000 0.993 104 T CA -0.164 61.892 62.100 -0.073 0.000 0.970 104 T CB 1.040 69.824 68.868 -0.140 0.000 0.950 104 T HN 0.408 nan 8.240 nan 0.000 0.441 105 I N 2.584 123.178 120.570 0.040 0.000 2.418 105 I HA 0.718 4.888 4.170 -0.001 0.000 0.287 105 I C -0.240 175.956 176.117 0.131 0.000 1.008 105 I CA -0.904 60.438 61.300 0.070 0.000 1.104 105 I CB 1.680 39.722 38.000 0.071 0.000 1.264 105 I HN 0.687 nan 8.210 nan 0.000 0.438 106 A N 7.415 130.300 122.820 0.109 0.000 2.402 106 A HA 0.830 5.149 4.320 -0.001 0.000 0.291 106 A C -2.850 174.769 177.584 0.059 0.000 1.051 106 A CA -1.485 50.623 52.037 0.118 0.000 0.716 106 A CB 1.208 20.298 19.000 0.150 0.000 1.223 106 A HN 0.358 nan 8.150 nan 0.000 0.425 107 P HA 0.309 nan 4.420 nan 0.000 0.272 107 P C -2.559 174.774 177.300 0.056 0.000 1.240 107 P CA -0.915 62.213 63.100 0.046 0.000 0.791 107 P CB -0.021 31.692 31.700 0.022 0.000 0.978 108 P HA 0.036 nan 4.420 nan 0.000 0.272 108 P C -1.386 175.918 177.300 0.008 0.000 1.223 108 P CA -0.213 62.918 63.100 0.052 0.000 0.784 108 P CB 0.597 32.336 31.700 0.065 0.000 0.923 109 I N 0.000 120.552 120.570 -0.029 0.000 2.984 109 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 109 I CA 0.000 61.248 61.300 -0.087 0.000 1.566 109 I CB 0.000 37.848 38.000 -0.253 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494