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 1aoi_1_G DATA FIRST_RESID 12 DATA SEQUENCE AKAKTRSSRA GLQFPVGRVH RLLRKGNYAE RVGAGAPVYL AAVLEYLTAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAVRNDE ELNKLLGRVT IAQGGVLPNI DATA SEQUENCE QSVLLPKK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.586 177.584 0.004 0.000 1.274 12 A CA 0.000 52.039 52.037 0.004 0.000 0.836 12 A CB 0.000 19.003 19.000 0.004 0.000 0.831 13 K N 1.786 122.188 120.400 0.004 0.000 2.315 13 K HA 0.353 4.673 4.320 0.000 0.000 0.281 13 K C 0.739 177.342 176.600 0.005 0.000 1.086 13 K CA 0.625 56.914 56.287 0.004 0.000 1.042 13 K CB 0.279 32.781 32.500 0.004 0.000 0.949 13 K HN 0.997 nan 8.250 nan 0.000 0.450 14 A N 4.346 127.169 122.820 0.005 0.000 2.498 14 A HA 0.147 4.467 4.320 0.000 0.000 0.239 14 A C -0.016 177.572 177.584 0.007 0.000 1.068 14 A CA 0.255 52.296 52.037 0.006 0.000 0.766 14 A CB 0.250 19.253 19.000 0.006 0.000 1.003 14 A HN 0.626 nan 8.150 nan 0.000 0.497 15 K N 1.876 122.282 120.400 0.009 0.000 2.716 15 K HA 0.280 4.601 4.320 0.000 0.000 0.249 15 K C -0.092 176.517 176.600 0.015 0.000 1.004 15 K CA -0.160 56.133 56.287 0.011 0.000 0.968 15 K CB 1.399 33.905 32.500 0.010 0.000 1.214 15 K HN 0.994 nan 8.250 nan 0.000 0.476 16 T N -0.309 114.255 114.554 0.016 0.000 2.690 16 T HA -0.201 4.149 4.350 0.000 0.000 0.352 16 T C 1.276 175.993 174.700 0.028 0.000 1.025 16 T CA 0.402 62.515 62.100 0.021 0.000 1.142 16 T CB 0.491 69.372 68.868 0.021 0.000 1.081 16 T HN 0.621 nan 8.240 nan 0.000 0.503 17 R N 1.316 121.837 120.500 0.036 0.000 2.081 17 R HA -0.074 4.266 4.340 0.000 0.000 0.235 17 R C 3.081 179.407 176.300 0.043 0.000 1.131 17 R CA 1.525 57.651 56.100 0.044 0.000 0.960 17 R CB -0.826 29.511 30.300 0.061 0.000 0.856 17 R HN 0.736 nan 8.270 nan 0.000 0.436 18 S N 0.948 116.676 115.700 0.048 0.000 2.372 18 S HA -0.244 4.226 4.470 0.000 0.000 0.227 18 S C 2.032 176.656 174.600 0.040 0.000 1.044 18 S CA 1.825 60.056 58.200 0.052 0.000 1.050 18 S CB -0.428 62.805 63.200 0.056 0.000 0.901 18 S HN 0.386 nan 8.310 nan 0.000 0.447 19 S N 1.234 116.953 115.700 0.031 0.000 2.365 19 S HA -0.190 4.280 4.470 0.000 0.000 0.225 19 S C 1.994 176.606 174.600 0.021 0.000 1.039 19 S CA 1.346 59.561 58.200 0.024 0.000 1.033 19 S CB -0.237 62.975 63.200 0.019 0.000 0.887 19 S HN 0.477 nan 8.310 nan 0.000 0.447 20 R N 0.519 121.032 120.500 0.021 0.000 2.075 20 R HA 0.043 4.383 4.340 0.000 0.000 0.232 20 R C 2.531 178.840 176.300 0.014 0.000 1.126 20 R CA 1.299 57.409 56.100 0.017 0.000 0.963 20 R CB -0.536 29.776 30.300 0.020 0.000 0.858 20 R HN 0.486 nan 8.270 nan 0.000 0.435 21 A N 0.338 123.168 122.820 0.018 0.000 2.167 21 A HA 0.142 4.462 4.320 0.000 0.000 0.214 21 A C 1.345 178.932 177.584 0.005 0.000 1.151 21 A CA 0.813 52.855 52.037 0.009 0.000 0.735 21 A CB -0.254 18.754 19.000 0.015 0.000 0.802 21 A HN 0.479 nan 8.150 nan 0.000 0.467 22 G N -0.932 107.876 108.800 0.014 0.000 2.225 22 G HA2 -0.140 3.820 3.960 0.000 0.000 0.264 22 G HA3 -0.140 3.820 3.960 0.000 0.000 0.264 22 G C -0.194 174.721 174.900 0.025 0.000 1.060 22 G CA 0.577 45.687 45.100 0.015 0.000 0.833 22 G HN 1.185 nan 8.290 nan 0.000 0.498 23 L N -4.300 116.949 121.223 0.043 0.000 2.327 23 L HA 0.791 5.131 4.340 0.000 0.000 0.258 23 L C 1.051 177.983 176.870 0.104 0.000 1.024 23 L CA -1.390 53.492 54.840 0.070 0.000 0.825 23 L CB 0.871 42.972 42.059 0.070 0.000 1.386 23 L HN -0.141 nan 8.230 nan 0.000 0.417 24 Q N 0.076 119.969 119.800 0.155 0.000 2.137 24 Q HA 0.196 4.536 4.340 0.000 0.000 0.198 24 Q C 0.154 176.264 176.000 0.182 0.000 0.960 24 Q CA 1.012 56.911 55.803 0.159 0.000 0.847 24 Q CB -0.173 28.676 28.738 0.184 0.000 0.915 24 Q HN 0.501 nan 8.270 nan 0.000 0.448 25 F N 3.390 123.349 119.950 0.015 0.000 2.563 25 F HA 0.078 4.605 4.527 0.000 0.000 0.363 25 F C -1.562 174.251 175.800 0.021 0.000 1.123 25 F CA -2.185 55.826 58.000 0.018 0.000 1.307 25 F CB 0.121 39.133 39.000 0.020 0.000 1.115 25 F HN -0.051 nan 8.300 nan 0.000 0.592 26 P HA 0.037 nan 4.420 nan 0.000 0.271 26 P C 0.615 177.974 177.300 0.098 0.000 1.380 26 P CA 0.205 63.334 63.100 0.049 0.000 0.992 26 P CB 0.632 32.323 31.700 -0.016 0.000 1.230 27 V N 4.270 124.245 119.914 0.102 0.000 2.295 27 V HA -0.180 3.940 4.120 0.000 0.000 0.246 27 V C 2.824 178.994 176.094 0.127 0.000 1.049 27 V CA 2.630 64.996 62.300 0.110 0.000 1.024 27 V CB -1.632 30.248 31.823 0.095 0.000 0.648 27 V HN 0.539 nan 8.190 nan 0.000 0.447 28 G N -0.523 108.338 108.800 0.102 0.000 2.462 28 G HA2 -0.297 3.663 3.960 0.000 0.000 0.220 28 G HA3 -0.297 3.663 3.960 0.000 0.000 0.220 28 G C 1.745 176.705 174.900 0.101 0.000 1.121 28 G CA 1.007 46.165 45.100 0.096 0.000 0.758 28 G HN 0.465 nan 8.290 nan 0.000 0.559 29 R N -0.293 120.259 120.500 0.087 0.000 2.062 29 R HA 0.057 4.397 4.340 0.000 0.000 0.226 29 R C 2.619 178.986 176.300 0.112 0.000 1.125 29 R CA 1.005 57.153 56.100 0.080 0.000 0.966 29 R CB -0.328 30.002 30.300 0.049 0.000 0.861 29 R HN 0.195 nan 8.270 nan 0.000 0.433 30 V N 1.179 121.166 119.914 0.122 0.000 2.392 30 V HA -0.278 3.842 4.120 0.000 0.000 0.249 30 V C 2.402 178.580 176.094 0.141 0.000 1.059 30 V CA 2.057 64.428 62.300 0.119 0.000 1.051 30 V CB -0.865 31.023 31.823 0.107 0.000 0.658 30 V HN 0.474 nan 8.190 nan 0.000 0.455 31 H N 0.625 119.731 119.070 0.060 0.000 2.293 31 H HA -0.108 4.448 4.556 0.000 0.000 0.300 31 H C 2.520 177.884 175.328 0.060 0.000 1.082 31 H CA 2.196 58.278 56.048 0.056 0.000 1.308 31 H CB -0.158 29.632 29.762 0.047 0.000 1.375 31 H HN 0.243 nan 8.280 nan 0.000 0.495 32 R N 0.050 120.675 120.500 0.208 0.000 2.105 32 R HA -0.106 4.234 4.340 0.000 0.000 0.239 32 R C 2.659 179.036 176.300 0.128 0.000 1.135 32 R CA 1.252 57.419 56.100 0.111 0.000 0.967 32 R CB -0.172 30.163 30.300 0.059 0.000 0.861 32 R HN 0.304 nan 8.270 nan 0.000 0.442 33 L N 0.328 121.635 121.223 0.141 0.000 2.027 33 L HA -0.196 4.144 4.340 0.000 0.000 0.206 33 L C 2.443 179.445 176.870 0.219 0.000 1.074 33 L CA 1.124 56.054 54.840 0.150 0.000 0.745 33 L CB -0.401 41.739 42.059 0.136 0.000 0.898 33 L HN 0.247 nan 8.230 nan 0.000 0.433 34 L N -0.541 120.815 121.223 0.222 0.000 2.042 34 L HA -0.235 4.105 4.340 0.000 0.000 0.210 34 L C 2.870 179.924 176.870 0.306 0.000 1.076 34 L CA 1.374 56.384 54.840 0.284 0.000 0.749 34 L CB -0.508 41.623 42.059 0.119 0.000 0.893 34 L HN 0.236 nan 8.230 nan 0.000 0.432 35 R N 0.538 121.174 120.500 0.226 0.000 2.088 35 R HA -0.165 4.175 4.340 0.000 0.000 0.232 35 R C 1.926 178.283 176.300 0.096 0.000 1.136 35 R CA 1.403 57.599 56.100 0.160 0.000 0.926 35 R CB -0.441 29.937 30.300 0.131 0.000 0.837 35 R HN 0.278 nan 8.270 nan 0.000 0.429 36 K N 0.586 121.033 120.400 0.078 0.000 2.589 36 K HA -0.000 4.320 4.320 0.000 0.000 0.192 36 K C 1.578 178.162 176.600 -0.028 0.000 1.029 36 K CA 0.588 56.889 56.287 0.024 0.000 1.031 36 K CB 0.200 32.718 32.500 0.029 0.000 0.821 36 K HN 0.374 nan 8.250 nan 0.000 0.502 37 G N 0.793 109.567 108.800 -0.042 0.000 2.744 37 G HA2 -0.117 3.844 3.960 0.000 0.000 0.211 37 G HA3 -0.117 3.844 3.960 0.000 0.000 0.211 37 G C 0.022 174.467 174.900 -0.757 0.000 1.146 37 G CA -0.287 44.587 45.100 -0.376 0.000 0.787 37 G HN 0.442 nan 8.290 nan 0.000 0.534 38 N N -1.325 117.148 118.700 -0.378 0.000 2.756 38 N HA -0.196 4.544 4.740 0.000 0.000 0.248 38 N C 0.070 175.381 175.510 -0.333 0.000 1.062 38 N CA 0.232 53.117 53.050 -0.274 0.000 0.696 38 N CB -0.895 37.455 38.487 -0.228 0.000 0.946 38 N HN 0.438 nan 8.380 nan 0.000 0.548 39 Y N -0.801 119.507 120.300 0.013 0.000 2.522 39 Y HA 0.533 5.083 4.550 0.000 0.000 0.277 39 Y C 1.253 177.156 175.900 0.005 0.000 1.104 39 Y CA 0.840 58.945 58.100 0.008 0.000 1.260 39 Y CB 0.625 39.089 38.460 0.007 0.000 1.151 39 Y HN 0.372 nan 8.280 nan 0.000 0.539 40 A N -0.943 121.964 122.820 0.144 0.000 2.536 40 A HA 0.483 4.803 4.320 0.000 0.000 0.293 40 A C 0.293 177.912 177.584 0.059 0.000 1.119 40 A CA -0.563 51.525 52.037 0.085 0.000 0.654 40 A CB 0.565 19.615 19.000 0.083 0.000 1.291 40 A HN -0.100 nan 8.150 nan 0.000 0.439 41 E N 0.139 120.365 120.200 0.044 0.000 2.033 41 E HA 0.015 4.365 4.350 0.000 0.000 0.189 41 E C 0.334 176.961 176.600 0.046 0.000 0.979 41 E CA 1.123 57.544 56.400 0.035 0.000 0.802 41 E CB 0.003 29.718 29.700 0.026 0.000 0.763 41 E HN 0.520 nan 8.360 nan 0.000 0.449 42 R N -0.643 119.886 120.500 0.049 0.000 2.892 42 R HA 0.597 4.937 4.340 0.000 0.000 0.265 42 R C -0.961 175.379 176.300 0.066 0.000 1.025 42 R CA -0.656 55.480 56.100 0.059 0.000 0.982 42 R CB 2.365 32.693 30.300 0.046 0.000 1.185 42 R HN -0.194 nan 8.270 nan 0.000 0.484 43 V N 0.809 120.776 119.914 0.089 0.000 2.623 43 V HA 0.468 4.588 4.120 0.000 0.000 0.304 43 V C 0.278 176.397 176.094 0.042 0.000 1.054 43 V CA -1.061 61.274 62.300 0.058 0.000 0.882 43 V CB 1.907 33.777 31.823 0.079 0.000 1.002 43 V HN 0.946 nan 8.190 nan 0.000 0.424 44 G N 2.415 111.206 108.800 -0.015 0.000 2.554 44 G HA2 0.404 4.364 3.960 0.000 0.000 0.238 44 G HA3 0.404 4.364 3.960 0.000 0.000 0.238 44 G C 1.109 175.987 174.900 -0.037 0.000 1.259 44 G CA 0.267 45.361 45.100 -0.009 0.000 0.843 44 G HN 1.152 nan 8.290 nan 0.000 0.582 45 A N 1.129 123.967 122.820 0.031 0.000 1.972 45 A HA 0.050 4.370 4.320 0.000 0.000 0.219 45 A C 2.485 180.071 177.584 0.004 0.000 1.169 45 A CA 2.235 54.308 52.037 0.059 0.000 0.635 45 A CB -0.551 18.495 19.000 0.076 0.000 0.810 45 A HN 1.026 nan 8.150 nan 0.000 0.446 46 G N -1.269 107.531 108.800 0.000 0.000 2.603 46 G HA2 0.229 4.189 3.960 0.000 0.000 0.214 46 G HA3 0.229 4.189 3.960 0.000 0.000 0.214 46 G C 1.603 176.517 174.900 0.023 0.000 1.140 46 G CA 1.031 46.146 45.100 0.025 0.000 0.800 46 G HN 0.692 nan 8.290 nan 0.000 0.533 47 A N 2.281 125.071 122.820 -0.049 0.000 1.859 47 A HA -0.048 4.272 4.320 0.000 0.000 0.217 47 A C 0.993 178.551 177.584 -0.043 0.000 1.198 47 A CA 2.101 54.099 52.037 -0.065 0.000 0.629 47 A CB -1.277 17.647 19.000 -0.126 0.000 0.830 47 A HN 0.390 nan 8.150 nan 0.000 0.446 48 P HA -0.089 nan 4.420 nan 0.000 0.218 48 P C 1.592 178.904 177.300 0.021 0.000 1.149 48 P CA 1.514 64.570 63.100 -0.072 0.000 0.817 48 P CB -0.225 31.383 31.700 -0.153 0.000 0.785 49 V N -0.772 119.160 119.914 0.030 0.000 2.307 49 V HA -0.246 3.874 4.120 0.000 0.000 0.245 49 V C 2.632 178.759 176.094 0.055 0.000 1.045 49 V CA 1.717 64.046 62.300 0.049 0.000 1.024 49 V CB -1.559 30.289 31.823 0.042 0.000 0.651 49 V HN -0.045 nan 8.190 nan 0.000 0.449 50 Y N 0.363 120.643 120.300 -0.033 0.000 2.097 50 Y HA -0.270 4.280 4.550 0.000 0.000 0.282 50 Y C 2.304 178.181 175.900 -0.038 0.000 1.152 50 Y CA 2.013 60.090 58.100 -0.038 0.000 1.136 50 Y CB -0.433 37.999 38.460 -0.046 0.000 0.975 50 Y HN 0.203 nan 8.280 nan 0.000 0.498 51 L N 0.449 121.810 121.223 0.229 0.000 2.042 51 L HA -0.129 4.211 4.340 0.000 0.000 0.210 51 L C 2.389 179.295 176.870 0.060 0.000 1.076 51 L CA 2.213 57.129 54.840 0.128 0.000 0.749 51 L CB -1.515 40.574 42.059 0.050 0.000 0.893 51 L HN 0.250 nan 8.230 nan 0.000 0.432 52 A N -0.363 122.492 122.820 0.058 0.000 1.883 52 A HA -0.154 4.166 4.320 0.000 0.000 0.217 52 A C 2.490 180.054 177.584 -0.033 0.000 1.186 52 A CA 2.176 54.250 52.037 0.063 0.000 0.624 52 A CB -1.288 17.778 19.000 0.110 0.000 0.822 52 A HN 0.613 nan 8.150 nan 0.000 0.444 53 A N -0.605 122.186 122.820 -0.047 0.000 1.883 53 A HA -0.068 4.252 4.320 0.000 0.000 0.217 53 A C 2.265 179.792 177.584 -0.096 0.000 1.186 53 A CA 2.021 53.998 52.037 -0.100 0.000 0.624 53 A CB -1.082 17.811 19.000 -0.177 0.000 0.822 53 A HN 0.443 nan 8.150 nan 0.000 0.444 54 V N 0.117 119.993 119.914 -0.063 0.000 2.295 54 V HA -0.270 3.850 4.120 0.000 0.000 0.246 54 V C 2.597 178.666 176.094 -0.041 0.000 1.049 54 V CA 2.009 64.316 62.300 0.012 0.000 1.024 54 V CB -0.801 31.065 31.823 0.070 0.000 0.648 54 V HN 0.570 nan 8.190 nan 0.000 0.447 55 L N -0.205 120.932 121.223 -0.143 0.000 1.989 55 L HA -0.244 4.096 4.340 0.000 0.000 0.211 55 L C 2.628 179.129 176.870 -0.615 0.000 1.071 55 L CA 2.284 56.954 54.840 -0.282 0.000 0.749 55 L CB -0.666 41.258 42.059 -0.226 0.000 0.890 55 L HN 0.447 nan 8.230 nan 0.000 0.431 56 E N -0.246 119.409 120.200 -0.909 0.000 2.038 56 E HA -0.318 4.032 4.350 0.000 0.000 0.195 56 E C 2.257 178.621 176.600 -0.393 0.000 1.000 56 E CA 1.794 57.580 56.400 -1.023 0.000 0.803 56 E CB -0.330 29.018 29.700 -0.587 0.000 0.750 56 E HN 0.418 nan 8.360 nan 0.000 0.448 57 Y N 1.337 121.463 120.300 -0.289 0.000 2.081 57 Y HA -0.256 4.294 4.550 0.000 0.000 0.280 57 Y C 1.951 177.769 175.900 -0.137 0.000 1.163 57 Y CA 2.006 60.005 58.100 -0.168 0.000 1.135 57 Y CB -0.522 37.858 38.460 -0.133 0.000 0.970 57 Y HN 0.072 nan 8.280 nan 0.000 0.498 58 L N -0.681 120.236 121.223 -0.510 0.000 2.083 58 L HA -0.221 4.119 4.340 0.000 0.000 0.209 58 L C 2.343 179.000 176.870 -0.355 0.000 1.083 58 L CA 1.736 56.254 54.840 -0.537 0.000 0.752 58 L CB -0.903 41.007 42.059 -0.248 0.000 0.899 58 L HN 0.258 nan 8.230 nan 0.000 0.433 59 T N -0.011 114.377 114.554 -0.277 0.000 2.720 59 T HA -0.210 4.140 4.350 0.000 0.000 0.268 59 T C 2.024 176.648 174.700 -0.127 0.000 1.037 59 T CA 1.414 63.424 62.100 -0.149 0.000 1.144 59 T CB -0.251 68.559 68.868 -0.097 0.000 0.864 59 T HN 0.465 nan 8.240 nan 0.000 0.444 60 A N 1.286 124.006 122.820 -0.166 0.000 1.902 60 A HA -0.122 4.198 4.320 0.000 0.000 0.217 60 A C 2.210 179.705 177.584 -0.149 0.000 1.181 60 A CA 1.926 53.897 52.037 -0.111 0.000 0.623 60 A CB -0.631 18.324 19.000 -0.075 0.000 0.818 60 A HN 0.433 nan 8.150 nan 0.000 0.443 61 E N 0.374 120.398 120.200 -0.294 0.000 2.033 61 E HA -0.185 4.165 4.350 0.000 0.000 0.199 61 E C 1.783 178.296 176.600 -0.144 0.000 1.011 61 E CA 1.779 58.021 56.400 -0.263 0.000 0.815 61 E CB -0.394 29.047 29.700 -0.433 0.000 0.755 61 E HN 0.620 nan 8.360 nan 0.000 0.451 62 I N 0.170 120.660 120.570 -0.134 0.000 2.127 62 I HA -0.309 3.861 4.170 0.000 0.000 0.241 62 I C 2.404 178.499 176.117 -0.037 0.000 1.075 62 I CA 1.090 62.348 61.300 -0.069 0.000 1.334 62 I CB -0.394 37.574 38.000 -0.053 0.000 1.040 62 I HN 0.171 nan 8.210 nan 0.000 0.405 63 L N 0.351 121.555 121.223 -0.032 0.000 2.042 63 L HA -0.253 4.087 4.340 0.000 0.000 0.210 63 L C 2.593 179.461 176.870 -0.002 0.000 1.076 63 L CA 1.418 56.256 54.840 -0.004 0.000 0.749 63 L CB -0.668 41.395 42.059 0.006 0.000 0.893 63 L HN 0.288 nan 8.230 nan 0.000 0.432 64 E N 1.096 121.286 120.200 -0.017 0.000 2.013 64 E HA -0.240 4.110 4.350 0.000 0.000 0.202 64 E C 2.158 178.755 176.600 -0.005 0.000 1.018 64 E CA 1.753 58.147 56.400 -0.010 0.000 0.834 64 E CB -0.486 29.202 29.700 -0.021 0.000 0.770 64 E HN 0.336 nan 8.360 nan 0.000 0.459 65 L N -0.050 121.164 121.223 -0.015 0.000 2.043 65 L HA -0.236 4.104 4.340 0.000 0.000 0.212 65 L C 2.606 179.475 176.870 -0.001 0.000 1.075 65 L CA 1.461 56.294 54.840 -0.012 0.000 0.752 65 L CB -0.737 41.310 42.059 -0.020 0.000 0.891 65 L HN 0.298 nan 8.230 nan 0.000 0.432 66 A N 0.122 122.951 122.820 0.015 0.000 1.968 66 A HA -0.027 4.293 4.320 0.000 0.000 0.217 66 A C 2.416 180.044 177.584 0.073 0.000 1.169 66 A CA 1.343 53.410 52.037 0.050 0.000 0.638 66 A CB -1.051 17.990 19.000 0.069 0.000 0.812 66 A HN 0.435 nan 8.150 nan 0.000 0.446 67 G N 0.390 109.219 108.800 0.050 0.000 2.446 67 G HA2 -0.302 3.658 3.960 0.000 0.000 0.217 67 G HA3 -0.302 3.658 3.960 0.000 0.000 0.217 67 G C 1.437 176.361 174.900 0.040 0.000 1.168 67 G CA 1.125 46.257 45.100 0.053 0.000 0.771 67 G HN 0.515 nan 8.290 nan 0.000 0.551 68 N N 1.331 120.040 118.700 0.015 0.000 2.069 68 N HA -0.108 4.632 4.740 0.000 0.000 0.191 68 N C 2.566 178.059 175.510 -0.028 0.000 1.031 68 N CA 1.408 54.456 53.050 -0.003 0.000 0.852 68 N CB -0.686 37.795 38.487 -0.009 0.000 1.018 68 N HN 0.306 nan 8.380 nan 0.000 0.423 69 A N 1.165 123.954 122.820 -0.050 0.000 1.892 69 A HA -0.110 4.210 4.320 0.000 0.000 0.218 69 A C 2.408 179.853 177.584 -0.233 0.000 1.188 69 A CA 2.326 54.275 52.037 -0.148 0.000 0.631 69 A CB -1.016 17.875 19.000 -0.181 0.000 0.822 69 A HN 0.351 nan 8.150 nan 0.000 0.447 70 A N -0.444 122.324 122.820 -0.087 0.000 1.851 70 A HA -0.234 4.087 4.320 0.000 0.000 0.216 70 A C 2.267 179.869 177.584 0.031 0.000 1.195 70 A CA 2.016 54.106 52.037 0.088 0.000 0.622 70 A CB -0.644 18.549 19.000 0.321 0.000 0.831 70 A HN 0.564 nan 8.150 nan 0.000 0.444 71 R N -0.522 119.992 120.500 0.023 0.000 2.103 71 R HA -0.217 4.123 4.340 0.000 0.000 0.242 71 R C 1.444 177.738 176.300 -0.011 0.000 1.142 71 R CA 2.061 58.168 56.100 0.011 0.000 0.960 71 R CB -0.430 29.874 30.300 0.008 0.000 0.858 71 R HN 0.517 nan 8.270 nan 0.000 0.439 72 D N 0.031 120.408 120.400 -0.038 0.000 2.144 72 D HA -0.118 4.522 4.640 0.000 0.000 0.199 72 D C 1.121 177.392 176.300 -0.048 0.000 0.984 72 D CA 0.971 54.944 54.000 -0.046 0.000 0.834 72 D CB -0.352 40.409 40.800 -0.065 0.000 0.955 72 D HN 0.223 nan 8.370 nan 0.000 0.465 73 N N 0.694 119.352 118.700 -0.070 0.000 2.449 73 N HA -0.016 4.724 4.740 0.000 0.000 0.191 73 N C -0.411 175.101 175.510 0.003 0.000 1.161 73 N CA 0.164 53.188 53.050 -0.044 0.000 0.863 73 N CB 0.218 38.660 38.487 -0.076 0.000 0.980 73 N HN 0.221 nan 8.380 nan 0.000 0.458 74 K N 0.526 120.931 120.400 0.007 0.000 3.372 74 K HA -0.163 4.157 4.320 0.000 0.000 0.272 74 K C -0.867 175.757 176.600 0.041 0.000 1.037 74 K CA 0.727 57.026 56.287 0.020 0.000 0.777 74 K CB -1.063 31.445 32.500 0.013 0.000 1.347 74 K HN 0.178 nan 8.250 nan 0.000 0.460 75 K N -0.603 119.838 120.400 0.067 0.000 2.469 75 K HA 0.313 4.633 4.320 0.000 0.000 0.254 75 K C 0.591 177.239 176.600 0.079 0.000 0.939 75 K CA -0.839 55.502 56.287 0.091 0.000 0.812 75 K CB 1.845 34.452 32.500 0.178 0.000 1.301 75 K HN -0.069 nan 8.250 nan 0.000 0.433 76 T N 0.613 115.195 114.554 0.046 0.000 2.901 76 T HA 0.035 4.385 4.350 0.000 0.000 0.252 76 T C 0.630 175.341 174.700 0.018 0.000 1.035 76 T CA 0.776 62.893 62.100 0.029 0.000 1.142 76 T CB 0.102 68.979 68.868 0.014 0.000 0.869 76 T HN 0.224 nan 8.240 nan 0.000 0.442 77 R N 1.419 121.914 120.500 -0.009 0.000 2.221 77 R HA 0.398 4.738 4.340 0.000 0.000 0.327 77 R C -0.552 175.663 176.300 -0.143 0.000 1.033 77 R CA -0.278 55.790 56.100 -0.052 0.000 0.887 77 R CB 0.506 30.771 30.300 -0.058 0.000 1.057 77 R HN 0.349 nan 8.270 nan 0.000 0.455 78 I N 6.481 126.975 120.570 -0.127 0.000 2.533 78 I HA 0.061 4.231 4.170 0.000 0.000 0.284 78 I C 0.784 176.720 176.117 -0.302 0.000 1.109 78 I CA 0.327 61.500 61.300 -0.210 0.000 1.412 78 I CB 0.232 38.209 38.000 -0.039 0.000 1.396 78 I HN 0.503 nan 8.210 nan 0.000 0.543 79 I N 4.239 124.475 120.570 -0.556 0.000 3.170 79 I HA 0.496 4.666 4.170 0.000 0.000 0.312 79 I C -2.237 173.811 176.117 -0.115 0.000 1.085 79 I CA -2.425 58.701 61.300 -0.291 0.000 0.999 79 I CB 1.071 38.900 38.000 -0.284 0.000 1.233 79 I HN 0.184 nan 8.210 nan 0.000 0.467 80 P HA -0.226 nan 4.420 nan 0.000 0.217 80 P C 1.445 178.783 177.300 0.063 0.000 1.158 80 P CA 1.556 64.663 63.100 0.012 0.000 0.887 80 P CB -0.038 31.665 31.700 0.006 0.000 0.792 81 R N -0.710 119.851 120.500 0.100 0.000 2.139 81 R HA -0.177 4.163 4.340 0.000 0.000 0.243 81 R C 2.213 178.629 176.300 0.195 0.000 1.145 81 R CA 1.784 57.972 56.100 0.147 0.000 0.976 81 R CB -1.529 28.875 30.300 0.172 0.000 0.866 81 R HN 0.446 nan 8.270 nan 0.000 0.449 82 H N -0.676 118.392 119.070 -0.002 0.000 2.326 82 H HA -0.046 4.510 4.556 0.000 0.000 0.301 82 H C 2.019 177.344 175.328 -0.005 0.000 1.081 82 H CA 1.444 57.490 56.048 -0.003 0.000 1.334 82 H CB 0.008 29.769 29.762 -0.003 0.000 1.385 82 H HN 0.147 nan 8.280 nan 0.000 0.504 83 L N 0.673 121.977 121.223 0.135 0.000 2.042 83 L HA -0.238 4.102 4.340 0.000 0.000 0.210 83 L C 2.818 179.711 176.870 0.038 0.000 1.076 83 L CA 1.307 56.184 54.840 0.062 0.000 0.749 83 L CB -0.354 41.730 42.059 0.041 0.000 0.893 83 L HN 0.242 nan 8.230 nan 0.000 0.432 84 Q N 0.664 120.488 119.800 0.041 0.000 2.020 84 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 84 Q C 2.192 178.200 176.000 0.012 0.000 0.982 84 Q CA 1.784 57.601 55.803 0.024 0.000 0.838 84 Q CB -0.406 28.348 28.738 0.027 0.000 0.899 84 Q HN 0.417 nan 8.270 nan 0.000 0.423 85 L N 0.149 121.378 121.223 0.009 0.000 2.013 85 L HA -0.241 4.100 4.340 0.000 0.000 0.212 85 L C 2.529 179.391 176.870 -0.014 0.000 1.073 85 L CA 1.246 56.078 54.840 -0.014 0.000 0.753 85 L CB -0.986 41.047 42.059 -0.045 0.000 0.890 85 L HN 0.405 nan 8.230 nan 0.000 0.432 86 A N -0.301 122.514 122.820 -0.008 0.000 1.873 86 A HA -0.197 4.123 4.320 0.000 0.000 0.218 86 A C 2.363 179.941 177.584 -0.010 0.000 1.193 86 A CA 2.247 54.279 52.037 -0.009 0.000 0.629 86 A CB -0.995 18.005 19.000 0.000 0.000 0.826 86 A HN 0.191 nan 8.150 nan 0.000 0.447 87 V N 0.704 120.615 119.914 -0.005 0.000 2.237 87 V HA -0.227 3.893 4.120 0.000 0.000 0.245 87 V C 2.549 178.640 176.094 -0.006 0.000 1.046 87 V CA 2.138 64.434 62.300 -0.007 0.000 1.007 87 V CB -0.759 31.062 31.823 -0.004 0.000 0.638 87 V HN 0.566 nan 8.190 nan 0.000 0.445 88 R N 0.503 121.001 120.500 -0.004 0.000 2.316 88 R HA -0.014 4.326 4.340 0.000 0.000 0.202 88 R C 1.241 177.538 176.300 -0.006 0.000 1.029 88 R CA 0.658 56.756 56.100 -0.003 0.000 1.018 88 R CB -0.632 29.667 30.300 -0.001 0.000 0.888 88 R HN 0.461 nan 8.270 nan 0.000 0.471 89 N N 1.045 119.740 118.700 -0.008 0.000 2.336 89 N HA -0.032 4.708 4.740 0.000 0.000 0.189 89 N C -0.735 174.770 175.510 -0.009 0.000 1.113 89 N CA 0.380 53.424 53.050 -0.010 0.000 0.858 89 N CB 0.302 38.781 38.487 -0.014 0.000 0.970 89 N HN 0.221 nan 8.380 nan 0.000 0.471 90 D N -0.087 120.308 120.400 -0.008 0.000 2.425 90 D HA 0.164 4.804 4.640 0.000 0.000 0.240 90 D C 0.849 177.146 176.300 -0.004 0.000 1.080 90 D CA -0.350 53.646 54.000 -0.007 0.000 0.836 90 D CB 1.135 41.929 40.800 -0.010 0.000 1.125 90 D HN -0.197 nan 8.370 nan 0.000 0.525 91 E N 2.654 122.853 120.200 -0.001 0.000 2.065 91 E HA -0.250 4.100 4.350 0.000 0.000 0.201 91 E C 1.161 177.762 176.600 0.002 0.000 1.016 91 E CA 1.509 57.910 56.400 0.001 0.000 0.818 91 E CB 0.132 29.833 29.700 0.002 0.000 0.749 91 E HN 0.706 nan 8.360 nan 0.000 0.453 92 E N 0.427 120.629 120.200 0.004 0.000 2.047 92 E HA -0.084 4.266 4.350 0.000 0.000 0.191 92 E C 2.447 179.048 176.600 0.001 0.000 0.987 92 E CA 0.541 56.944 56.400 0.006 0.000 0.799 92 E CB -0.154 29.554 29.700 0.014 0.000 0.752 92 E HN 0.170 nan 8.360 nan 0.000 0.449 93 L N 1.341 122.561 121.223 -0.006 0.000 2.131 93 L HA -0.197 4.143 4.340 0.000 0.000 0.210 93 L C 2.399 179.264 176.870 -0.008 0.000 1.092 93 L CA 0.883 55.715 54.840 -0.014 0.000 0.759 93 L CB -0.407 41.638 42.059 -0.024 0.000 0.903 93 L HN 0.179 nan 8.230 nan 0.000 0.435 94 N N 0.651 119.348 118.700 -0.005 0.000 2.120 94 N HA -0.239 4.501 4.740 0.000 0.000 0.188 94 N C 1.799 177.309 175.510 -0.000 0.000 1.024 94 N CA 1.516 54.565 53.050 -0.002 0.000 0.852 94 N CB -0.016 38.470 38.487 -0.002 0.000 1.003 94 N HN 0.170 nan 8.380 nan 0.000 0.424 95 K N -0.182 120.219 120.400 0.001 0.000 2.026 95 K HA -0.117 4.203 4.320 0.000 0.000 0.208 95 K C 1.907 178.509 176.600 0.003 0.000 1.048 95 K CA 1.115 57.404 56.287 0.003 0.000 0.929 95 K CB -0.383 32.120 32.500 0.004 0.000 0.713 95 K HN 0.219 nan 8.250 nan 0.000 0.439 96 L N 1.215 122.439 121.223 0.002 0.000 2.261 96 L HA -0.086 4.254 4.340 0.000 0.000 0.216 96 L C 1.144 178.015 176.870 0.001 0.000 1.114 96 L CA 1.627 56.468 54.840 0.002 0.000 0.777 96 L CB 0.020 42.079 42.059 -0.001 0.000 0.910 96 L HN 0.229 nan 8.230 nan 0.000 0.440 97 L N -1.315 119.908 121.223 0.000 0.000 3.168 97 L HA 0.311 4.651 4.340 0.000 0.000 0.277 97 L C 1.906 178.778 176.870 0.003 0.000 1.245 97 L CA 0.264 55.105 54.840 0.001 0.000 1.035 97 L CB -0.189 41.870 42.059 -0.001 0.000 1.399 97 L HN 0.192 nan 8.230 nan 0.000 0.580 98 G N 0.458 109.260 108.800 0.003 0.000 2.462 98 G HA2 -0.214 3.746 3.960 0.000 0.000 0.220 98 G HA3 -0.214 3.746 3.960 0.000 0.000 0.220 98 G C 1.452 176.355 174.900 0.005 0.000 1.121 98 G CA 0.417 45.519 45.100 0.004 0.000 0.758 98 G HN 0.342 nan 8.290 nan 0.000 0.559 99 R N -0.660 119.843 120.500 0.006 0.000 2.552 99 R HA 0.331 4.671 4.340 0.000 0.000 0.314 99 R C -0.840 175.464 176.300 0.007 0.000 1.041 99 R CA -0.220 55.884 56.100 0.006 0.000 1.076 99 R CB 1.147 31.451 30.300 0.007 0.000 1.290 99 R HN 0.147 nan 8.270 nan 0.000 0.563 100 V N 0.879 120.797 119.914 0.007 0.000 2.448 100 V HA 0.231 4.352 4.120 0.000 0.000 0.295 100 V C 0.106 176.204 176.094 0.007 0.000 1.025 100 V CA -0.709 61.595 62.300 0.008 0.000 0.859 100 V CB 1.838 33.665 31.823 0.008 0.000 0.988 100 V HN 0.113 nan 8.190 nan 0.000 0.431 101 T N 5.817 120.376 114.554 0.008 0.000 2.758 101 T HA 0.600 4.950 4.350 0.000 0.000 0.285 101 T C -0.462 174.243 174.700 0.009 0.000 0.981 101 T CA -0.398 61.706 62.100 0.008 0.000 0.965 101 T CB 0.387 69.260 68.868 0.007 0.000 0.927 101 T HN 0.422 nan 8.240 nan 0.000 0.448 102 I N 4.843 125.419 120.570 0.010 0.000 2.322 102 I HA 0.381 4.551 4.170 0.000 0.000 0.292 102 I C 1.203 177.327 176.117 0.011 0.000 1.060 102 I CA -0.755 60.552 61.300 0.011 0.000 1.309 102 I CB 0.758 38.766 38.000 0.013 0.000 1.415 102 I HN 0.845 nan 8.210 nan 0.000 0.492 103 A N 6.237 129.063 122.820 0.010 0.000 2.531 103 A HA 0.054 4.374 4.320 0.000 0.000 0.236 103 A C 0.932 178.521 177.584 0.009 0.000 1.062 103 A CA 0.013 52.055 52.037 0.008 0.000 0.760 103 A CB 0.174 19.177 19.000 0.006 0.000 0.995 103 A HN 0.825 nan 8.150 nan 0.000 0.501 104 Q N -0.224 119.581 119.800 0.009 0.000 2.461 104 Q HA -0.216 4.124 4.340 0.000 0.000 0.273 104 Q C 1.006 177.016 176.000 0.018 0.000 1.163 104 Q CA 1.322 57.132 55.803 0.011 0.000 0.929 104 Q CB -1.967 26.774 28.738 0.006 0.000 1.334 104 Q HN 1.221 nan 8.270 nan 0.000 0.499 105 G N -1.113 107.698 108.800 0.019 0.000 2.762 105 G HA2 0.374 4.334 3.960 0.000 0.000 0.209 105 G HA3 0.374 4.334 3.960 0.000 0.000 0.209 105 G C 0.850 175.764 174.900 0.024 0.000 1.134 105 G CA 0.986 46.102 45.100 0.026 0.000 0.781 105 G HN 0.881 nan 8.290 nan 0.000 0.528 106 G N -0.764 108.047 108.800 0.017 0.000 2.641 106 G HA2 0.084 4.044 3.960 0.000 0.000 0.254 106 G HA3 0.084 4.044 3.960 0.000 0.000 0.254 106 G C 0.207 175.114 174.900 0.011 0.000 1.315 106 G CA 0.649 45.757 45.100 0.014 0.000 0.907 106 G HN 1.525 nan 8.290 nan 0.000 0.572 107 V N -2.328 117.590 119.914 0.008 0.000 3.166 107 V HA 0.860 4.980 4.120 0.000 0.000 0.317 107 V C 0.729 176.825 176.094 0.003 0.000 1.136 107 V CA -1.256 61.047 62.300 0.005 0.000 1.035 107 V CB 1.722 33.547 31.823 0.004 0.000 1.110 107 V HN 1.027 nan 8.190 nan 0.000 0.450 108 L N 2.846 124.069 121.223 0.000 0.000 2.326 108 L HA 0.465 4.805 4.340 0.000 0.000 0.278 108 L C -1.940 174.928 176.870 -0.003 0.000 1.092 108 L CA -1.627 53.211 54.840 -0.003 0.000 0.810 108 L CB 1.487 43.543 42.059 -0.005 0.000 1.153 108 L HN 0.621 nan 8.230 nan 0.000 0.439 109 P HA 0.065 nan 4.420 nan 0.000 0.263 109 P C -1.183 176.115 177.300 -0.004 0.000 1.195 109 P CA 0.075 63.172 63.100 -0.004 0.000 0.762 109 P CB 0.551 32.247 31.700 -0.006 0.000 0.799 110 N N 2.894 121.592 118.700 -0.003 0.000 2.718 110 N HA 0.323 5.063 4.740 0.000 0.000 0.260 110 N C -1.880 173.629 175.510 -0.002 0.000 1.089 110 N CA -0.466 52.583 53.050 -0.002 0.000 1.021 110 N CB 0.712 39.197 38.487 -0.002 0.000 1.618 110 N HN 0.194 nan 8.380 nan 0.000 0.554 111 I N 2.295 122.864 120.570 -0.002 0.000 2.447 111 I HA 0.299 4.469 4.170 0.000 0.000 0.287 111 I C -0.207 175.910 176.117 -0.001 0.000 1.023 111 I CA -0.963 60.336 61.300 -0.001 0.000 1.083 111 I CB 1.894 39.893 38.000 -0.001 0.000 1.245 111 I HN 0.403 nan 8.210 nan 0.000 0.434 112 Q N 3.829 123.629 119.800 -0.001 0.000 2.262 112 Q HA -0.034 4.306 4.340 0.000 0.000 0.298 112 Q C 1.506 177.506 176.000 -0.001 0.000 1.083 112 Q CA 0.294 56.096 55.803 -0.001 0.000 0.962 112 Q CB 0.661 29.398 28.738 -0.000 0.000 1.104 112 Q HN 0.917 nan 8.270 nan 0.000 0.376 113 S N 1.702 117.402 115.700 -0.001 0.000 2.407 113 S HA -0.184 4.286 4.470 0.000 0.000 0.235 113 S C 1.580 176.180 174.600 -0.001 0.000 1.036 113 S CA 1.621 59.821 58.200 -0.001 0.000 1.013 113 S CB -0.325 62.875 63.200 -0.001 0.000 0.820 113 S HN 0.453 nan 8.310 nan 0.000 0.476 114 V N 1.686 121.600 119.914 -0.000 0.000 2.867 114 V HA -0.037 4.083 4.120 0.000 0.000 0.260 114 V C 2.160 178.254 176.094 -0.000 0.000 1.099 114 V CA 1.398 63.698 62.300 -0.000 0.000 1.122 114 V CB -1.031 30.792 31.823 -0.000 0.000 0.708 114 V HN 0.535 nan 8.190 nan 0.000 0.490 115 L N -0.909 120.314 121.223 -0.000 0.000 2.567 115 L HA 0.228 4.568 4.340 0.000 0.000 0.225 115 L C 0.860 177.730 176.870 -0.000 0.000 1.119 115 L CA 0.100 54.940 54.840 -0.000 0.000 0.871 115 L CB -0.084 41.975 42.059 -0.000 0.000 1.036 115 L HN 0.249 nan 8.230 nan 0.000 0.459 116 L N 0.514 121.737 121.223 -0.000 0.000 2.464 116 L HA 0.183 4.523 4.340 0.000 0.000 0.264 116 L C -1.688 175.181 176.870 -0.000 0.000 1.199 116 L CA -1.787 53.053 54.840 -0.001 0.000 0.818 116 L CB -0.247 41.811 42.059 -0.001 0.000 1.102 116 L HN -0.150 nan 8.230 nan 0.000 0.473 117 P HA 0.007 nan 4.420 nan 0.000 0.266 117 P C -0.141 177.159 177.300 -0.000 0.000 1.193 117 P CA 0.070 63.170 63.100 -0.000 0.000 0.770 117 P CB 0.452 32.152 31.700 -0.000 0.000 0.836 118 K N 1.090 121.489 120.400 -0.000 0.000 2.362 118 K HA -0.027 4.293 4.320 0.000 0.000 0.200 118 K C 0.609 177.208 176.600 -0.000 0.000 1.046 118 K CA 1.111 57.397 56.287 -0.000 0.000 0.952 118 K CB 0.001 32.501 32.500 -0.000 0.000 0.753 118 K HN 0.420 nan 8.250 nan 0.000 0.466 119 K N 0.000 120.400 120.400 -0.000 0.000 2.780 119 K HA 0.000 4.320 4.320 0.000 0.000 0.191 119 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 119 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 119 K HN 0.000 nan 8.250 nan 0.000 0.543