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 2vtx_1_G DATA FIRST_RESID 16 DATA SEQUENCE DLIWGCELNE QNKTFEFKVE XXXXXXEHQL ALRTVCLGDK AKDEFHIVEI DATA SEQUENCE VDQXXXXEKS VPIATLKPSI LPMATMVGIE LDPPVTFRLK AGSGPLYISG DATA SEQUENCE QHVA 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.329 176.300 0.049 0.000 2.045 16 D CA 0.000 54.004 54.000 0.007 0.000 0.868 16 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 17 L N 1.298 122.570 121.223 0.082 0.000 2.416 17 L HA 0.365 4.705 4.340 0.000 0.000 0.272 17 L C -0.434 176.565 176.870 0.215 0.000 1.161 17 L CA -0.783 54.131 54.840 0.125 0.000 0.845 17 L CB 0.853 42.962 42.059 0.082 0.000 1.119 17 L HN 0.153 nan 8.230 nan 0.000 0.464 18 I N 4.479 125.146 120.570 0.162 0.000 2.396 18 I HA 0.097 4.267 4.170 0.000 0.000 0.289 18 I C -0.581 175.675 176.117 0.232 0.000 1.056 18 I CA 0.415 61.807 61.300 0.153 0.000 1.365 18 I CB 0.545 38.580 38.000 0.059 0.000 1.407 18 I HN 0.463 nan 8.210 nan 0.000 0.509 19 W N 7.214 128.529 121.300 0.025 0.000 2.719 19 W HA 0.797 5.457 4.660 0.000 0.000 0.352 19 W C -0.470 175.997 176.519 -0.087 0.000 1.085 19 W CA -0.474 56.874 57.345 0.004 0.000 1.187 19 W CB 1.897 31.331 29.460 -0.043 0.000 1.417 19 W HN 0.648 nan 8.180 nan 0.000 0.557 20 G N 1.529 109.463 108.800 -1.444 0.000 2.702 20 G HA2 0.563 4.523 3.960 0.000 0.000 0.296 20 G HA3 0.563 4.523 3.960 0.000 0.000 0.296 20 G C -1.545 172.353 174.900 -1.670 0.000 1.463 20 G CA -0.380 43.838 45.100 -1.470 0.000 0.890 20 G HN 1.174 nan 8.290 nan 0.000 0.534 21 C N -0.297 118.198 119.300 -1.341 0.000 3.108 21 C HA 0.949 5.409 4.460 0.000 0.000 0.321 21 C C -0.526 174.209 174.990 -0.426 0.000 1.357 21 C CA -1.075 57.382 59.018 -0.935 0.000 1.562 21 C CB 1.592 28.539 27.740 -1.323 0.000 2.003 21 C HN 1.008 nan 8.230 nan 0.000 0.460 22 E N 0.750 120.809 120.200 -0.236 0.000 2.199 22 E HA 0.666 5.016 4.350 0.000 0.000 0.265 22 E C -1.490 175.078 176.600 -0.053 0.000 0.882 22 E CA -0.513 55.820 56.400 -0.112 0.000 0.759 22 E CB 1.181 30.877 29.700 -0.006 0.000 1.148 22 E HN 0.730 nan 8.360 nan 0.000 0.412 23 L N 4.231 125.410 121.223 -0.073 0.000 2.325 23 L HA 0.560 4.900 4.340 0.000 0.000 0.279 23 L C -0.062 176.786 176.870 -0.036 0.000 1.054 23 L CA -0.795 54.049 54.840 0.006 0.000 0.804 23 L CB 0.959 43.042 42.059 0.041 0.000 1.200 23 L HN 0.678 nan 8.230 nan 0.000 0.436 24 N N -0.482 118.222 118.700 0.006 0.000 3.344 24 N HA 0.158 4.898 4.740 0.000 0.000 0.296 24 N C 0.199 175.717 175.510 0.013 0.000 1.571 24 N CA -0.815 52.233 53.050 -0.003 0.000 0.844 24 N CB 0.566 39.043 38.487 -0.016 0.000 1.718 24 N HN 0.348 nan 8.380 nan 0.000 0.589 25 E N -0.405 119.799 120.200 0.006 0.000 2.058 25 E HA -0.151 4.199 4.350 0.000 0.000 0.194 25 E C 1.217 177.826 176.600 0.016 0.000 0.997 25 E CA 1.922 58.324 56.400 0.004 0.000 0.801 25 E CB -0.174 29.524 29.700 -0.003 0.000 0.746 25 E HN 0.630 nan 8.360 nan 0.000 0.450 26 Q N -0.208 119.605 119.800 0.021 0.000 2.369 26 Q HA 0.109 4.449 4.340 0.000 0.000 0.206 26 Q C -0.114 175.909 176.000 0.039 0.000 0.963 26 Q CA 0.754 56.573 55.803 0.027 0.000 0.894 26 Q CB 0.342 29.095 28.738 0.026 0.000 0.965 26 Q HN 0.097 nan 8.270 nan 0.000 0.475 27 N N -0.287 118.443 118.700 0.050 0.000 2.687 27 N HA 0.103 4.843 4.740 0.000 0.000 0.275 27 N C -0.424 175.141 175.510 0.093 0.000 1.789 27 N CA -0.037 53.059 53.050 0.076 0.000 0.806 27 N CB 0.818 39.359 38.487 0.090 0.000 1.256 27 N HN 0.086 nan 8.380 nan 0.000 0.500 28 K N -0.110 120.337 120.400 0.079 0.000 2.365 28 K HA 0.038 4.358 4.320 0.000 0.000 0.199 28 K C 0.233 176.912 176.600 0.133 0.000 1.045 28 K CA 0.854 57.192 56.287 0.085 0.000 0.962 28 K CB 0.245 32.781 32.500 0.060 0.000 0.759 28 K HN 0.149 nan 8.250 nan 0.000 0.469 29 T N 0.412 115.056 114.554 0.151 0.000 2.863 29 T HA 0.473 4.823 4.350 0.000 0.000 0.285 29 T C -1.224 173.646 174.700 0.283 0.000 1.009 29 T CA -0.626 61.591 62.100 0.196 0.000 0.989 29 T CB 1.444 70.383 68.868 0.120 0.000 1.004 29 T HN 0.028 nan 8.240 nan 0.000 0.455 30 F N 1.725 121.812 119.950 0.229 0.000 2.573 30 F HA 0.505 5.032 4.527 0.000 0.000 0.316 30 F C -0.578 175.419 175.800 0.329 0.000 1.148 30 F CA -0.707 57.461 58.000 0.280 0.000 0.940 30 F CB 1.570 40.769 39.000 0.333 0.000 1.214 30 F HN 0.572 nan 8.300 nan 0.000 0.448 31 E N 6.127 126.181 120.200 -0.244 0.000 2.156 31 E HA 0.264 4.614 4.350 0.000 0.000 0.279 31 E C -1.721 174.900 176.600 0.035 0.000 0.965 31 E CA -0.836 55.540 56.400 -0.041 0.000 0.789 31 E CB 1.129 30.750 29.700 -0.132 0.000 1.098 31 E HN 0.543 nan 8.360 nan 0.000 0.397 32 F N 4.936 125.011 119.950 0.208 0.000 2.411 32 F HA 0.417 4.944 4.527 0.000 0.000 0.350 32 F C -0.697 175.105 175.800 0.004 0.000 1.114 32 F CA -0.357 57.751 58.000 0.180 0.000 1.135 32 F CB 0.682 39.686 39.000 0.006 0.000 1.120 32 F HN 0.252 nan 8.300 nan 0.000 0.495 33 K N 6.904 126.810 120.400 -0.822 0.000 2.565 33 K HA 0.399 4.719 4.320 0.000 0.000 0.249 33 K C -1.279 174.940 176.600 -0.636 0.000 0.958 33 K CA -0.820 55.129 56.287 -0.564 0.000 0.806 33 K CB 1.999 34.335 32.500 -0.273 0.000 1.194 33 K HN 0.603 nan 8.250 nan 0.000 0.434 34 V N 0.245 119.853 119.914 -0.511 0.000 2.881 34 V HA 0.481 4.601 4.120 0.000 0.000 0.303 34 V C 0.609 176.611 176.094 -0.153 0.000 1.070 34 V CA 0.005 62.121 62.300 -0.306 0.000 1.074 34 V CB 0.953 32.713 31.823 -0.104 0.000 1.012 34 V HN 0.915 nan 8.190 nan 0.000 0.482 43 H N 0.889 120.010 119.070 0.085 0.000 2.660 43 H HA 0.285 4.842 4.556 0.000 0.000 0.374 43 H C -0.130 175.260 175.328 0.104 0.000 1.291 43 H CA 0.055 56.167 56.048 0.107 0.000 1.437 43 H CB 0.461 30.328 29.762 0.175 0.000 1.509 43 H HN 0.411 nan 8.280 nan 0.000 0.614 44 Q N 0.283 120.207 119.800 0.208 0.000 2.241 44 Q HA 0.468 4.808 4.340 0.000 0.000 0.262 44 Q C -0.665 175.330 176.000 -0.008 0.000 1.014 44 Q CA -1.164 54.695 55.803 0.093 0.000 0.885 44 Q CB 2.182 30.946 28.738 0.044 0.000 1.311 44 Q HN 0.265 nan 8.270 nan 0.000 0.461 45 L N 1.152 122.292 121.223 -0.139 0.000 2.262 45 L HA 0.527 4.867 4.340 0.000 0.000 0.288 45 L C -1.100 175.645 176.870 -0.209 0.000 1.035 45 L CA -0.153 54.444 54.840 -0.405 0.000 0.820 45 L CB 0.853 42.413 42.059 -0.831 0.000 1.204 45 L HN 0.733 nan 8.230 nan 0.000 0.424 46 A N 6.498 129.227 122.820 -0.151 0.000 2.309 46 A HA 0.519 4.839 4.320 0.000 0.000 0.290 46 A C -0.267 177.285 177.584 -0.054 0.000 1.206 46 A CA -0.520 51.477 52.037 -0.068 0.000 0.850 46 A CB -0.043 18.935 19.000 -0.036 0.000 1.118 46 A HN 0.757 nan 8.150 nan 0.000 0.523 47 L N 2.756 123.969 121.223 -0.018 0.000 2.417 47 L HA 0.319 4.659 4.340 0.000 0.000 0.268 47 L C 1.260 178.134 176.870 0.007 0.000 1.158 47 L CA -0.613 54.234 54.840 0.011 0.000 0.819 47 L CB 0.638 42.721 42.059 0.040 0.000 1.112 47 L HN 0.814 nan 8.230 nan 0.000 0.458 48 R N 0.380 120.884 120.500 0.006 0.000 2.215 48 R HA 0.232 4.572 4.340 0.000 0.000 0.190 48 R C 0.225 176.520 176.300 -0.009 0.000 0.968 48 R CA 0.788 56.887 56.100 -0.001 0.000 1.122 48 R CB 0.473 30.772 30.300 -0.002 0.000 1.151 48 R HN 0.819 nan 8.270 nan 0.000 0.582 49 T N -2.181 112.361 114.554 -0.019 0.000 2.821 49 T HA 0.632 4.982 4.350 0.000 0.000 0.306 49 T C -0.865 173.812 174.700 -0.037 0.000 1.313 49 T CA -0.710 61.376 62.100 -0.024 0.000 1.012 49 T CB 2.163 71.014 68.868 -0.027 0.000 1.298 49 T HN -0.180 nan 8.240 nan 0.000 0.502 50 V N 1.037 120.933 119.914 -0.030 0.000 2.656 50 V HA 0.821 4.941 4.120 0.000 0.000 0.307 50 V C 0.105 176.185 176.094 -0.022 0.000 1.051 50 V CA -0.649 61.628 62.300 -0.039 0.000 0.893 50 V CB 1.170 32.973 31.823 -0.034 0.000 0.999 50 V HN 1.530 nan 8.190 nan 0.000 0.426 51 C N 4.752 124.048 119.300 -0.007 0.000 3.170 51 C HA 0.799 5.259 4.460 0.000 0.000 0.319 51 C C -1.193 173.803 174.990 0.011 0.000 1.260 51 C CA -0.870 58.155 59.018 0.012 0.000 1.374 51 C CB 0.640 28.398 27.740 0.030 0.000 1.739 51 C HN 0.837 nan 8.230 nan 0.000 0.479 52 L N 2.570 123.766 121.223 -0.045 0.000 2.344 52 L HA 0.728 5.068 4.340 0.000 0.000 0.272 52 L C 1.075 177.932 176.870 -0.020 0.000 1.035 52 L CA -0.051 54.700 54.840 -0.149 0.000 0.807 52 L CB 1.602 43.505 42.059 -0.260 0.000 1.237 52 L HN 1.082 nan 8.230 nan 0.000 0.442 53 G N -0.305 108.450 108.800 -0.076 0.000 2.476 53 G HA2 0.140 4.100 3.960 0.000 0.000 0.286 53 G HA3 0.140 4.100 3.960 0.000 0.000 0.286 53 G C 0.511 175.420 174.900 0.014 0.000 1.177 53 G CA -0.311 44.842 45.100 0.089 0.000 0.870 53 G HN 0.816 nan 8.290 nan 0.000 0.528 54 D N -0.229 120.195 120.400 0.041 0.000 2.378 54 D HA -0.068 4.572 4.640 0.000 0.000 0.222 54 D C 1.215 177.514 176.300 -0.003 0.000 0.980 54 D CA 0.780 54.785 54.000 0.007 0.000 0.907 54 D CB 0.248 41.052 40.800 0.008 0.000 0.899 54 D HN 0.386 nan 8.370 nan 0.000 0.527 55 K N -0.280 120.121 120.400 0.001 0.000 2.413 55 K HA 0.388 4.708 4.320 0.000 0.000 0.204 55 K C 0.200 176.797 176.600 -0.004 0.000 1.041 55 K CA -0.146 56.140 56.287 -0.002 0.000 1.082 55 K CB 1.348 33.852 32.500 0.007 0.000 0.871 55 K HN 0.135 nan 8.250 nan 0.000 0.535 56 A N 1.541 124.350 122.820 -0.019 0.000 2.520 56 A HA 0.039 4.359 4.320 0.000 0.000 0.235 56 A C -0.116 177.483 177.584 0.025 0.000 1.065 56 A CA 0.361 52.400 52.037 0.005 0.000 0.764 56 A CB 0.154 19.108 19.000 -0.076 0.000 1.002 56 A HN 0.216 nan 8.150 nan 0.000 0.502 57 K N 0.261 120.706 120.400 0.075 0.000 2.168 57 K HA 0.127 4.447 4.320 0.000 0.000 0.258 57 K C -0.365 176.265 176.600 0.050 0.000 1.010 57 K CA -0.183 56.129 56.287 0.042 0.000 0.929 57 K CB 0.489 33.005 32.500 0.025 0.000 0.998 57 K HN 0.686 nan 8.250 nan 0.000 0.479 58 D N 3.004 123.398 120.400 -0.010 0.000 2.558 58 D HA 0.010 4.650 4.640 0.000 0.000 0.221 58 D C -0.869 175.370 176.300 -0.102 0.000 1.143 58 D CA -0.077 53.889 54.000 -0.058 0.000 1.010 58 D CB -0.181 40.575 40.800 -0.072 0.000 1.068 58 D HN 0.455 nan 8.370 nan 0.000 0.511 59 E N 0.301 120.464 120.200 -0.063 0.000 2.433 59 E HA 0.337 4.687 4.350 0.000 0.000 0.273 59 E C -0.731 175.808 176.600 -0.103 0.000 0.950 59 E CA -1.014 55.296 56.400 -0.150 0.000 0.796 59 E CB 0.523 30.181 29.700 -0.070 0.000 1.330 59 E HN -0.022 nan 8.360 nan 0.000 0.455 60 F N 0.872 120.870 119.950 0.081 0.000 2.529 60 F HA 0.216 4.743 4.527 0.000 0.000 0.365 60 F C 0.295 176.139 175.800 0.075 0.000 1.102 60 F CA 0.228 58.294 58.000 0.111 0.000 1.271 60 F CB 0.404 39.433 39.000 0.049 0.000 1.120 60 F HN 0.381 nan 8.300 nan 0.000 0.579 61 H N 3.229 122.399 119.070 0.167 0.000 2.589 61 H HA 0.535 5.091 4.556 0.000 0.000 0.335 61 H C -0.563 174.819 175.328 0.090 0.000 1.019 61 H CA -0.569 55.530 56.048 0.084 0.000 1.213 61 H CB 1.158 30.937 29.762 0.028 0.000 1.472 61 H HN 0.395 nan 8.280 nan 0.000 0.508 62 I N 3.496 124.153 120.570 0.146 0.000 2.389 62 I HA 0.237 4.407 4.170 0.000 0.000 0.288 62 I C -0.423 175.755 176.117 0.102 0.000 0.999 62 I CA -1.057 60.309 61.300 0.111 0.000 1.129 62 I CB 1.851 39.895 38.000 0.073 0.000 1.288 62 I HN 0.262 nan 8.210 nan 0.000 0.444 63 V N 7.520 127.498 119.914 0.107 0.000 2.427 63 V HA 0.489 4.609 4.120 0.000 0.000 0.286 63 V C -0.258 175.922 176.094 0.143 0.000 1.034 63 V CA 0.024 62.400 62.300 0.125 0.000 0.893 63 V CB 1.579 33.465 31.823 0.105 0.000 0.982 63 V HN 0.911 nan 8.190 nan 0.000 0.452 64 E N 6.145 126.444 120.200 0.165 0.000 2.256 64 E HA 0.561 4.911 4.350 0.000 0.000 0.267 64 E C -1.085 175.623 176.600 0.179 0.000 0.892 64 E CA -1.063 55.423 56.400 0.143 0.000 0.775 64 E CB 2.403 32.156 29.700 0.088 0.000 1.207 64 E HN 0.621 nan 8.360 nan 0.000 0.420 65 I N 2.152 122.797 120.570 0.125 0.000 2.471 65 I HA 0.078 4.248 4.170 0.000 0.000 0.286 65 I C -0.571 175.536 176.117 -0.017 0.000 1.079 65 I CA -0.612 60.695 61.300 0.011 0.000 1.398 65 I CB 1.185 39.168 38.000 -0.028 0.000 1.403 65 I HN 0.368 nan 8.210 nan 0.000 0.530 66 V N 6.059 125.941 119.914 -0.053 0.000 2.266 66 V HA 0.176 4.296 4.120 0.000 0.000 0.271 66 V C -0.392 175.669 176.094 -0.054 0.000 1.032 66 V CA -0.788 61.493 62.300 -0.032 0.000 0.806 66 V CB 0.769 32.588 31.823 -0.006 0.000 1.052 66 V HN 0.595 nan 8.190 nan 0.000 0.449 67 D N 6.270 126.640 120.400 -0.050 0.000 2.425 67 D HA 0.247 4.887 4.640 0.000 0.000 0.247 67 D C 0.599 176.880 176.300 -0.032 0.000 1.147 67 D CA 0.480 54.452 54.000 -0.047 0.000 0.879 67 D CB 0.738 41.514 40.800 -0.040 0.000 1.179 67 D HN 0.692 nan 8.370 nan 0.000 0.456 74 K N 1.745 122.142 120.400 -0.007 0.000 2.334 74 K HA 0.639 4.959 4.320 0.000 0.000 0.265 74 K C -1.047 175.551 176.600 -0.003 0.000 1.039 74 K CA -0.146 56.138 56.287 -0.005 0.000 0.920 74 K CB 1.290 33.785 32.500 -0.008 0.000 1.160 74 K HN 0.163 nan 8.250 nan 0.000 0.451 75 S N 2.576 118.278 115.700 0.004 0.000 2.489 75 S HA 0.539 5.009 4.470 0.000 0.000 0.291 75 S C -1.055 173.554 174.600 0.015 0.000 1.151 75 S CA -0.773 57.434 58.200 0.012 0.000 1.082 75 S CB 1.371 64.583 63.200 0.019 0.000 1.019 75 S HN 0.367 nan 8.310 nan 0.000 0.492 76 V N 5.297 125.225 119.914 0.023 0.000 2.409 76 V HA 0.345 4.465 4.120 0.000 0.000 0.290 76 V C -2.554 173.568 176.094 0.047 0.000 1.017 76 V CA -2.181 60.136 62.300 0.028 0.000 0.841 76 V CB 1.331 33.168 31.823 0.025 0.000 1.003 76 V HN 0.619 nan 8.190 nan 0.000 0.426 77 P HA 0.238 nan 4.420 nan 0.000 0.267 77 P C 0.693 178.028 177.300 0.057 0.000 1.205 77 P CA 0.156 63.288 63.100 0.053 0.000 0.765 77 P CB 0.570 32.291 31.700 0.035 0.000 0.828 78 I N 0.675 121.292 120.570 0.077 0.000 4.323 78 I HA 0.618 4.788 4.170 0.000 0.000 0.328 78 I C 0.327 176.481 176.117 0.063 0.000 1.310 78 I CA -0.114 61.230 61.300 0.074 0.000 1.186 78 I CB 0.582 38.644 38.000 0.104 0.000 1.130 78 I HN 0.148 nan 8.210 nan 0.000 0.411 79 A N 0.600 123.460 122.820 0.067 0.000 2.540 79 A HA 0.755 5.075 4.320 0.000 0.000 0.297 79 A C -0.734 176.894 177.584 0.074 0.000 1.056 79 A CA -0.299 51.773 52.037 0.059 0.000 0.700 79 A CB 1.269 20.299 19.000 0.049 0.000 1.280 79 A HN 0.081 nan 8.150 nan 0.000 0.398 80 T N 2.722 117.323 114.554 0.078 0.000 2.812 80 T HA 0.673 5.023 4.350 0.000 0.000 0.282 80 T C -0.525 174.262 174.700 0.145 0.000 0.990 80 T CA -0.140 62.031 62.100 0.119 0.000 0.960 80 T CB 0.515 69.430 68.868 0.079 0.000 0.948 80 T HN 0.519 nan 8.240 nan 0.000 0.438 81 L N 2.232 123.563 121.223 0.180 0.000 2.303 81 L HA 0.778 5.118 4.340 0.000 0.000 0.256 81 L C -0.491 176.467 176.870 0.146 0.000 1.034 81 L CA -1.129 53.786 54.840 0.125 0.000 0.832 81 L CB 2.405 44.474 42.059 0.018 0.000 1.403 81 L HN 0.421 nan 8.230 nan 0.000 0.419 82 K N 0.643 121.059 120.400 0.028 0.000 2.561 82 K HA 0.345 4.665 4.320 0.000 0.000 0.254 82 K C -2.512 174.018 176.600 -0.116 0.000 0.942 82 K CA -1.273 54.958 56.287 -0.092 0.000 0.818 82 K CB 2.734 35.040 32.500 -0.323 0.000 1.306 82 K HN 0.041 nan 8.250 nan 0.000 0.435 83 P HA -0.214 nan 4.420 nan 0.000 0.217 83 P C 0.690 177.945 177.300 -0.076 0.000 1.151 83 P CA 1.566 64.603 63.100 -0.106 0.000 0.849 83 P CB 0.230 31.873 31.700 -0.096 0.000 0.787 84 S N -3.111 112.538 115.700 -0.085 0.000 2.575 84 S HA 0.124 4.594 4.470 0.000 0.000 0.215 84 S C 1.490 176.065 174.600 -0.043 0.000 0.966 84 S CA 0.095 58.258 58.200 -0.061 0.000 0.911 84 S CB -0.502 62.660 63.200 -0.064 0.000 0.780 84 S HN -0.046 nan 8.310 nan 0.000 0.514 85 I N -0.322 120.224 120.570 -0.039 0.000 3.570 85 I HA 0.458 4.628 4.170 0.000 0.000 0.270 85 I C -0.262 175.863 176.117 0.014 0.000 1.162 85 I CA 0.343 61.645 61.300 0.003 0.000 1.413 85 I CB -0.037 37.986 38.000 0.038 0.000 1.437 85 I HN 0.326 nan 8.210 nan 0.000 0.457 86 L N 3.622 124.851 121.223 0.010 0.000 2.595 86 L HA 0.427 4.767 4.340 0.000 0.000 0.259 86 L C -2.452 174.412 176.870 -0.010 0.000 1.033 86 L CA -0.842 54.005 54.840 0.013 0.000 0.901 86 L CB 1.606 43.691 42.059 0.042 0.000 1.151 86 L HN -0.206 nan 8.230 nan 0.000 0.453 87 P HA 0.107 nan 4.420 nan 0.000 0.257 87 P C -0.296 176.977 177.300 -0.045 0.000 1.281 87 P CA 0.263 63.331 63.100 -0.054 0.000 0.826 87 P CB 0.040 31.709 31.700 -0.051 0.000 1.237 88 M N -2.658 116.928 119.600 -0.024 0.000 2.694 88 M HA 0.769 5.249 4.480 0.000 0.000 0.276 88 M C -2.401 173.896 176.300 -0.006 0.000 1.167 88 M CA -1.038 54.251 55.300 -0.017 0.000 0.849 88 M CB 2.069 34.660 32.600 -0.016 0.000 1.705 88 M HN -0.244 nan 8.290 nan 0.000 0.504 89 A N 0.807 123.625 122.820 -0.004 0.000 2.539 89 A HA 0.846 5.166 4.320 0.000 0.000 0.296 89 A C -0.940 176.643 177.584 -0.001 0.000 1.073 89 A CA -0.696 51.342 52.037 0.002 0.000 0.700 89 A CB 2.068 21.075 19.000 0.011 0.000 1.296 89 A HN 0.789 nan 8.150 nan 0.000 0.405 90 T N 3.653 118.208 114.554 0.001 0.000 2.771 90 T HA 0.451 4.801 4.350 0.000 0.000 0.291 90 T C 0.057 174.760 174.700 0.005 0.000 0.954 90 T CA -0.116 61.984 62.100 0.000 0.000 1.045 90 T CB 0.178 69.046 68.868 -0.001 0.000 0.917 90 T HN 0.501 nan 8.240 nan 0.000 0.484 91 M N 3.764 123.367 119.600 0.006 0.000 2.264 91 M HA 0.466 4.946 4.480 0.000 0.000 0.352 91 M C -0.558 175.748 176.300 0.010 0.000 1.173 91 M CA -0.747 54.560 55.300 0.013 0.000 1.075 91 M CB 1.167 33.778 32.600 0.017 0.000 1.621 91 M HN 0.234 nan 8.290 nan 0.000 0.457 92 V N 1.308 121.229 119.914 0.012 0.000 2.638 92 V HA 0.653 4.773 4.120 0.000 0.000 0.306 92 V C 0.807 176.908 176.094 0.011 0.000 1.052 92 V CA -0.095 62.210 62.300 0.009 0.000 0.885 92 V CB 1.630 33.458 31.823 0.008 0.000 0.999 92 V HN 1.085 nan 8.190 nan 0.000 0.424 93 G N 4.571 113.376 108.800 0.009 0.000 2.162 93 G HA2 -0.231 3.729 3.960 0.000 0.000 0.260 93 G HA3 -0.231 3.729 3.960 0.000 0.000 0.260 93 G C 0.103 175.010 174.900 0.012 0.000 0.976 93 G CA 0.302 45.407 45.100 0.009 0.000 0.655 93 G HN 0.676 nan 8.290 nan 0.000 0.533 94 I N 1.333 121.913 120.570 0.016 0.000 2.294 94 I HA 0.302 4.472 4.170 0.000 0.000 0.295 94 I C 0.165 176.289 176.117 0.011 0.000 1.098 94 I CA 0.070 61.383 61.300 0.023 0.000 1.277 94 I CB 0.668 38.694 38.000 0.043 0.000 1.434 94 I HN 0.105 nan 8.210 nan 0.000 0.498 95 E N 7.372 127.575 120.200 0.005 0.000 2.145 95 E HA 0.507 4.857 4.350 0.000 0.000 0.262 95 E C -1.096 175.501 176.600 -0.005 0.000 0.883 95 E CA -0.574 55.822 56.400 -0.007 0.000 0.748 95 E CB 1.989 31.688 29.700 -0.001 0.000 1.140 95 E HN 0.483 nan 8.360 nan 0.000 0.417 96 L N 2.516 123.727 121.223 -0.020 0.000 2.317 96 L HA 0.409 4.749 4.340 0.000 0.000 0.281 96 L C -0.318 176.555 176.870 0.005 0.000 1.024 96 L CA -0.776 54.055 54.840 -0.016 0.000 0.810 96 L CB 1.470 43.509 42.059 -0.034 0.000 1.240 96 L HN 0.383 nan 8.230 nan 0.000 0.427 97 D N 4.081 124.491 120.400 0.018 0.000 2.274 97 D HA 0.318 4.958 4.640 0.000 0.000 0.239 97 D C -2.155 174.173 176.300 0.047 0.000 1.104 97 D CA -0.892 53.133 54.000 0.041 0.000 0.840 97 D CB 1.163 41.979 40.800 0.026 0.000 1.100 97 D HN 0.230 nan 8.370 nan 0.000 0.477 98 P HA 0.275 nan 4.420 nan 0.000 0.276 98 P C -2.526 174.761 177.300 -0.022 0.000 1.252 98 P CA -1.259 61.881 63.100 0.066 0.000 0.802 98 P CB -0.098 31.632 31.700 0.050 0.000 1.035 99 P HA 0.236 nan 4.420 nan 0.000 0.282 99 P C -0.923 176.354 177.300 -0.037 0.000 1.249 99 P CA -0.295 62.760 63.100 -0.075 0.000 0.806 99 P CB 0.756 32.390 31.700 -0.110 0.000 0.984 100 V N -1.082 118.827 119.914 -0.010 0.000 2.823 100 V HA 0.750 4.870 4.120 0.000 0.000 0.312 100 V C -0.189 175.769 176.094 -0.227 0.000 1.072 100 V CA -0.533 61.674 62.300 -0.156 0.000 0.937 100 V CB 1.746 33.401 31.823 -0.281 0.000 1.013 100 V HN 0.581 nan 8.190 nan 0.000 0.430 101 T N 3.155 117.515 114.554 -0.323 0.000 2.887 101 T HA 0.786 5.136 4.350 0.000 0.000 0.288 101 T C -1.129 173.368 174.700 -0.338 0.000 1.021 101 T CA -0.107 61.871 62.100 -0.203 0.000 1.000 101 T CB 1.435 70.270 68.868 -0.055 0.000 1.034 101 T HN 0.515 nan 8.240 nan 0.000 0.467 102 F N 1.314 121.386 119.950 0.203 0.000 2.529 102 F HA 0.658 5.185 4.527 0.000 0.000 0.320 102 F C 0.392 176.286 175.800 0.157 0.000 1.118 102 F CA -1.045 57.064 58.000 0.181 0.000 0.915 102 F CB 1.973 41.114 39.000 0.236 0.000 1.161 102 F HN 0.177 nan 8.300 nan 0.000 0.445 103 R N 2.377 123.049 120.500 0.287 0.000 2.686 103 R HA 0.627 4.967 4.340 0.000 0.000 0.286 103 R C -1.709 174.687 176.300 0.160 0.000 0.969 103 R CA -1.096 55.120 56.100 0.192 0.000 0.898 103 R CB 1.733 32.106 30.300 0.121 0.000 1.183 103 R HN 0.649 nan 8.270 nan 0.000 0.456 104 L N 4.826 126.123 121.223 0.123 0.000 2.328 104 L HA 0.221 4.561 4.340 0.000 0.000 0.280 104 L C 1.200 178.104 176.870 0.056 0.000 1.111 104 L CA 0.433 55.325 54.840 0.087 0.000 0.909 104 L CB 0.478 42.577 42.059 0.066 0.000 1.277 104 L HN 0.716 nan 8.230 nan 0.000 0.433 105 K N 3.067 123.501 120.400 0.057 0.000 2.209 105 K HA 0.032 4.352 4.320 0.000 0.000 0.204 105 K C 0.303 176.911 176.600 0.014 0.000 1.048 105 K CA 1.148 57.457 56.287 0.037 0.000 0.940 105 K CB 0.224 32.750 32.500 0.043 0.000 0.729 105 K HN 0.678 nan 8.250 nan 0.000 0.451 106 A N -0.700 122.118 122.820 -0.003 0.000 2.606 106 A HA 0.592 4.912 4.320 0.000 0.000 0.293 106 A C -0.603 176.883 177.584 -0.164 0.000 1.082 106 A CA -0.198 51.810 52.037 -0.048 0.000 0.685 106 A CB 1.400 20.393 19.000 -0.011 0.000 1.284 106 A HN 0.377 nan 8.150 nan 0.000 0.408 107 G N -0.429 108.213 108.800 -0.263 0.000 2.692 107 G HA2 0.255 4.215 3.960 0.000 0.000 0.686 107 G HA3 0.255 4.215 3.960 0.000 0.000 0.686 107 G C 0.702 175.353 174.900 -0.414 0.000 1.243 107 G CA 0.414 45.134 45.100 -0.633 0.000 0.782 107 G HN 2.237 nan 8.290 nan 0.000 0.625 108 S N 0.781 116.283 115.700 -0.330 0.000 2.387 108 S HA 0.425 4.895 4.470 0.000 0.000 0.226 108 S C 2.268 176.877 174.600 0.015 0.000 1.026 108 S CA 1.474 59.628 58.200 -0.076 0.000 0.972 108 S CB -0.417 62.779 63.200 -0.006 0.000 0.814 108 S HN 2.945 nan 8.310 nan 0.000 0.477 109 G N 1.490 110.417 108.800 0.211 0.000 2.750 109 G HA2 -0.132 3.828 3.960 0.000 0.000 0.228 109 G HA3 -0.132 3.828 3.960 0.000 0.000 0.228 109 G C -3.143 171.788 174.900 0.051 0.000 1.367 109 G CA -0.615 44.589 45.100 0.173 0.000 0.871 109 G HN 0.474 nan 8.290 nan 0.000 0.560 110 P HA 0.405 nan 4.420 nan 0.000 0.264 110 P C -0.092 176.925 177.300 -0.472 0.000 1.193 110 P CA 0.099 63.018 63.100 -0.302 0.000 0.763 110 P CB 0.735 32.225 31.700 -0.351 0.000 0.810 111 L N 5.061 126.000 121.223 -0.473 0.000 2.362 111 L HA 0.519 4.859 4.340 0.000 0.000 0.275 111 L C -1.329 175.192 176.870 -0.582 0.000 0.998 111 L CA -0.712 53.868 54.840 -0.432 0.000 0.820 111 L CB 0.935 42.915 42.059 -0.132 0.000 1.270 111 L HN 0.266 nan 8.230 nan 0.000 0.415 112 Y N 5.114 125.336 120.300 -0.131 0.000 2.342 112 Y HA 0.608 5.158 4.550 0.000 0.000 0.334 112 Y C 0.008 175.775 175.900 -0.222 0.000 1.067 112 Y CA -0.772 57.211 58.100 -0.195 0.000 1.128 112 Y CB 1.497 39.846 38.460 -0.185 0.000 1.200 112 Y HN 0.343 nan 8.280 nan 0.000 0.464 113 I N 2.699 123.161 120.570 -0.180 0.000 2.474 113 I HA 0.481 4.651 4.170 0.000 0.000 0.294 113 I C -0.352 175.595 176.117 -0.283 0.000 1.005 113 I CA -0.653 60.497 61.300 -0.249 0.000 1.113 113 I CB 2.091 39.834 38.000 -0.427 0.000 1.289 113 I HN 0.679 nan 8.210 nan 0.000 0.436 114 S N 3.637 119.246 115.700 -0.151 0.000 2.677 114 S HA 1.016 5.486 4.470 0.000 0.000 0.304 114 S C -0.453 174.181 174.600 0.057 0.000 1.108 114 S CA -0.558 57.579 58.200 -0.106 0.000 0.944 114 S CB 2.653 65.794 63.200 -0.098 0.000 1.127 114 S HN 1.070 nan 8.310 nan 0.000 0.511 115 G N -0.127 108.754 108.800 0.134 0.000 2.356 115 G HA2 0.508 4.469 3.960 0.000 0.000 0.294 115 G HA3 0.508 4.469 3.960 0.000 0.000 0.294 115 G C -2.433 172.540 174.900 0.122 0.000 1.423 115 G CA -0.786 44.394 45.100 0.132 0.000 0.806 115 G HN 0.764 nan 8.290 nan 0.000 0.527 116 Q N -0.142 119.661 119.800 0.005 0.000 2.359 116 Q HA 0.322 4.662 4.340 0.000 0.000 0.274 116 Q C -1.085 174.863 176.000 -0.086 0.000 1.074 116 Q CA -0.976 54.839 55.803 0.020 0.000 0.810 116 Q CB 2.454 31.214 28.738 0.038 0.000 1.342 116 Q HN 0.654 nan 8.270 nan 0.000 0.427 117 H N 1.181 120.251 119.070 -0.000 0.000 2.955 117 H HA 0.188 4.744 4.556 0.000 0.000 0.290 117 H C -0.441 174.855 175.328 -0.055 0.000 1.047 117 H CA 0.326 56.370 56.048 -0.006 0.000 1.484 117 H CB 0.761 30.554 29.762 0.052 0.000 1.501 117 H HN 0.196 nan 8.280 nan 0.000 0.521 118 V N 1.940 121.878 119.914 0.040 0.000 3.158 118 V HA 0.649 4.769 4.120 0.000 0.000 0.315 118 V C -0.143 175.958 176.094 0.012 0.000 1.148 118 V CA 0.257 62.557 62.300 -0.000 0.000 1.042 118 V CB 1.883 33.705 31.823 -0.002 0.000 1.101 118 V HN 1.179 nan 8.190 nan 0.000 0.448 119 A N 0.000 122.823 122.820 0.006 0.000 2.254 119 A HA 0.000 4.320 4.320 0.000 0.000 0.244 119 A CA 0.000 52.059 52.037 0.037 0.000 0.836 119 A CB 0.000 19.040 19.000 0.067 0.000 0.831 119 A HN 0.000 nan 8.150 nan 0.000 0.486