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 1qg7_1_B DATA FIRST_RESID 2 DATA SEQUENCE PVSLSYRcPc RFFESHVARA NVKHLKILNT PNcALQIVAR LKNNNRQVcI DATA SEQUENCE DPKLKWIQEY LEKALN 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.099 63.100 -0.002 0.000 0.800 2 P CB 0.000 31.699 31.700 -0.002 0.000 0.726 3 V N 1.421 121.334 119.914 -0.002 0.000 2.372 3 V HA 0.446 4.564 4.120 -0.002 0.000 0.261 3 V C 0.968 177.061 176.094 -0.002 0.000 1.055 3 V CA -0.261 62.038 62.300 -0.001 0.000 0.930 3 V CB 0.985 32.808 31.823 -0.001 0.000 1.031 3 V HN 0.714 nan 8.190 nan 0.000 0.479 4 S N 6.082 121.781 115.700 -0.002 0.000 2.565 4 S HA 0.684 5.153 4.470 -0.002 0.000 0.274 4 S C -0.710 173.889 174.600 -0.001 0.000 1.309 4 S CA -0.608 57.591 58.200 -0.002 0.000 1.043 4 S CB 1.154 64.353 63.200 -0.002 0.000 0.939 4 S HN 0.409 nan 8.310 nan 0.000 0.504 5 L N 2.746 123.968 121.223 -0.002 0.000 2.331 5 L HA 0.605 4.944 4.340 -0.002 0.000 0.275 5 L C 0.404 177.273 176.870 -0.001 0.000 1.022 5 L CA -0.076 54.763 54.840 -0.001 0.000 0.812 5 L CB 2.143 44.202 42.059 -0.001 0.000 1.257 5 L HN 0.986 nan 8.230 nan 0.000 0.435 6 S N 0.848 116.548 115.700 0.000 0.000 2.475 6 S HA 0.884 5.353 4.470 -0.002 0.000 0.298 6 S C -0.760 173.841 174.600 0.001 0.000 1.119 6 S CA -0.308 57.893 58.200 0.000 0.000 1.085 6 S CB 1.109 64.310 63.200 0.001 0.000 1.028 6 S HN 0.764 nan 8.310 nan 0.000 0.489 7 Y N -1.094 119.207 120.300 0.001 0.000 2.442 7 Y HA 0.782 5.330 4.550 -0.002 0.000 0.330 7 Y C -0.145 175.756 175.900 0.002 0.000 1.100 7 Y CA -1.028 57.073 58.100 0.002 0.000 1.034 7 Y CB 0.254 38.715 38.460 0.001 0.000 1.285 7 Y HN 1.370 nan 8.280 nan 0.000 0.440 8 R N 0.887 121.390 120.500 0.005 0.000 2.297 8 R HA 0.600 4.938 4.340 -0.002 0.000 0.308 8 R C -0.160 176.144 176.300 0.006 0.000 1.029 8 R CA -0.033 56.070 56.100 0.006 0.000 0.929 8 R CB 0.057 30.363 30.300 0.010 0.000 1.046 8 R HN 1.420 nan 8.270 nan 0.000 0.461 9 c N 4.958 123.559 118.600 0.002 0.000 2.555 9 c HA 0.238 4.806 4.570 -0.002 0.000 0.385 9 c C -0.719 173.378 174.090 0.012 0.000 1.296 9 c CA -0.711 55.620 56.329 0.002 0.000 1.757 9 c CB 0.739 43.243 42.510 -0.008 0.000 2.445 9 c HN 0.887 nan 8.230 nan 0.000 0.571 10 P HA -0.004 nan 4.420 nan 0.000 0.223 10 P C -0.035 177.293 177.300 0.048 0.000 1.151 10 P CA 0.824 63.944 63.100 0.034 0.000 0.787 10 P CB 0.073 31.793 31.700 0.035 0.000 0.788 11 c N 0.450 119.075 118.600 0.041 0.000 2.281 11 c HA 0.384 4.953 4.570 -0.002 0.000 0.323 11 c C 1.576 175.680 174.090 0.023 0.000 1.270 11 c CA -0.551 55.815 56.329 0.061 0.000 1.559 11 c CB 0.960 43.513 42.510 0.071 0.000 2.239 11 c HN 0.238 nan 8.230 nan 0.000 0.488 12 R N 0.859 121.360 120.500 0.001 0.000 2.287 12 R HA 0.269 4.608 4.340 -0.002 0.000 0.197 12 R C -0.552 175.499 176.300 -0.415 0.000 0.900 12 R CA 0.512 56.482 56.100 -0.216 0.000 1.052 12 R CB 0.421 30.543 30.300 -0.297 0.000 1.117 12 R HN 0.520 nan 8.270 nan 0.000 0.568 13 F N 0.649 120.645 119.950 0.077 0.000 2.561 13 F HA 0.437 4.963 4.527 -0.002 0.000 0.321 13 F C -0.345 175.527 175.800 0.119 0.000 1.065 13 F CA -1.485 56.538 58.000 0.038 0.000 0.934 13 F CB 1.499 40.474 39.000 -0.040 0.000 1.215 13 F HN -0.188 nan 8.300 nan 0.000 0.471 14 F N -0.462 119.607 119.950 0.199 0.000 2.599 14 F HA 0.796 5.323 4.527 -0.001 0.000 0.311 14 F C -1.122 174.745 175.800 0.112 0.000 1.076 14 F CA -1.234 56.833 58.000 0.112 0.000 0.937 14 F CB 1.553 40.582 39.000 0.049 0.000 1.282 14 F HN 0.343 nan 8.300 nan 0.000 0.460 15 E N 0.430 120.766 120.200 0.227 0.000 2.171 15 E HA 0.501 4.849 4.350 -0.002 0.000 0.271 15 E C -0.742 176.005 176.600 0.246 0.000 0.916 15 E CA -0.568 55.924 56.400 0.153 0.000 0.774 15 E CB 1.965 31.742 29.700 0.127 0.000 1.128 15 E HN 0.640 nan 8.360 nan 0.000 0.403 16 S N 3.017 118.843 115.700 0.211 0.000 2.524 16 S HA 0.086 4.554 4.470 -0.002 0.000 0.215 16 S C 0.152 174.746 174.600 -0.010 0.000 0.986 16 S CA -0.246 58.032 58.200 0.131 0.000 0.911 16 S CB 0.005 63.264 63.200 0.097 0.000 0.805 16 S HN 0.514 nan 8.310 nan 0.000 0.501 17 H N 1.639 120.777 119.070 0.112 0.000 2.553 17 H HA 0.397 4.952 4.556 -0.002 0.000 0.222 17 H C -0.868 174.521 175.328 0.100 0.000 1.779 17 H CA 0.121 56.224 56.048 0.093 0.000 1.241 17 H CB -0.158 29.634 29.762 0.051 0.000 1.647 17 H HN 0.071 nan 8.280 nan 0.000 0.523 18 V N 1.061 121.100 119.914 0.208 0.000 2.577 18 V HA 0.543 4.661 4.120 -0.002 0.000 0.303 18 V C 0.165 176.389 176.094 0.217 0.000 1.042 18 V CA -0.994 61.429 62.300 0.205 0.000 0.872 18 V CB 1.741 33.727 31.823 0.272 0.000 0.998 18 V HN 0.558 nan 8.190 nan 0.000 0.423 19 A N 3.601 126.389 122.820 -0.053 0.000 2.294 19 A HA 0.730 5.048 4.320 -0.002 0.000 0.330 19 A C 1.083 178.114 177.584 -0.921 0.000 1.133 19 A CA -0.391 51.429 52.037 -0.361 0.000 0.836 19 A CB 1.006 19.879 19.000 -0.212 0.000 1.190 19 A HN 1.001 nan 8.150 nan 0.000 0.492 20 R N 0.971 120.521 120.500 -1.583 0.000 2.117 20 R HA -0.160 4.178 4.340 -0.002 0.000 0.243 20 R C 1.625 177.524 176.300 -0.669 0.000 1.143 20 R CA 2.721 57.859 56.100 -1.603 0.000 0.968 20 R CB -0.557 29.202 30.300 -0.902 0.000 0.863 20 R HN 0.742 nan 8.270 nan 0.000 0.444 21 A N 0.371 122.943 122.820 -0.413 0.000 2.121 21 A HA -0.106 4.212 4.320 -0.002 0.000 0.218 21 A C 1.423 178.902 177.584 -0.175 0.000 1.154 21 A CA 1.496 53.404 52.037 -0.215 0.000 0.679 21 A CB -0.675 18.238 19.000 -0.146 0.000 0.795 21 A HN 0.730 nan 8.150 nan 0.000 0.458 22 N N -0.741 117.832 118.700 -0.212 0.000 2.446 22 N HA 0.092 4.831 4.740 -0.002 0.000 0.179 22 N C -0.253 175.188 175.510 -0.115 0.000 1.054 22 N CA 0.096 53.069 53.050 -0.129 0.000 0.905 22 N CB 0.251 38.681 38.487 -0.094 0.000 0.973 22 N HN 0.248 nan 8.380 nan 0.000 0.448 23 V N 1.428 121.245 119.914 -0.162 0.000 2.509 23 V HA 0.083 4.202 4.120 -0.002 0.000 0.284 23 V C 1.176 177.237 176.094 -0.055 0.000 1.047 23 V CA -0.326 61.908 62.300 -0.111 0.000 0.952 23 V CB 1.749 33.494 31.823 -0.131 0.000 0.988 23 V HN 0.106 nan 8.190 nan 0.000 0.469 24 K N 3.670 124.020 120.400 -0.082 0.000 2.202 24 K HA 0.140 4.459 4.320 -0.002 0.000 0.201 24 K C 0.566 177.211 176.600 0.074 0.000 1.051 24 K CA 0.744 57.003 56.287 -0.046 0.000 0.977 24 K CB 0.251 32.666 32.500 -0.141 0.000 0.792 24 K HN 0.994 nan 8.250 nan 0.000 0.469 25 H N -2.425 116.705 119.070 0.100 0.000 2.921 25 H HA 0.236 4.790 4.556 -0.003 0.000 0.287 25 H C -1.587 173.785 175.328 0.073 0.000 1.434 25 H CA -1.060 55.076 56.048 0.148 0.000 1.178 25 H CB 0.239 30.085 29.762 0.140 0.000 1.836 25 H HN -0.041 nan 8.280 nan 0.000 0.495 26 L N 1.140 122.556 121.223 0.322 0.000 2.334 26 L HA 0.516 4.855 4.340 -0.002 0.000 0.273 26 L C -0.290 176.713 176.870 0.221 0.000 1.013 26 L CA -0.863 54.085 54.840 0.180 0.000 0.816 26 L CB 2.084 44.164 42.059 0.036 0.000 1.278 26 L HN 0.521 nan 8.230 nan 0.000 0.431 27 K N 2.844 123.336 120.400 0.154 0.000 2.413 27 K HA 0.571 4.890 4.320 -0.002 0.000 0.257 27 K C -1.222 175.414 176.600 0.060 0.000 0.946 27 K CA -0.297 56.055 56.287 0.108 0.000 0.823 27 K CB 1.317 33.890 32.500 0.121 0.000 1.109 27 K HN 0.443 nan 8.250 nan 0.000 0.427 28 I N 6.826 127.421 120.570 0.041 0.000 2.371 28 I HA 0.212 4.380 4.170 -0.002 0.000 0.282 28 I C -0.305 175.821 176.117 0.016 0.000 1.031 28 I CA -0.856 60.457 61.300 0.021 0.000 1.180 28 I CB 0.826 38.835 38.000 0.015 0.000 1.336 28 I HN 0.429 nan 8.210 nan 0.000 0.467 29 L N 5.255 126.486 121.223 0.014 0.000 2.485 29 L HA 0.080 4.418 4.340 -0.002 0.000 0.275 29 L C 1.049 177.921 176.870 0.004 0.000 1.207 29 L CA 0.003 54.850 54.840 0.012 0.000 0.855 29 L CB -0.040 42.028 42.059 0.014 0.000 1.114 29 L HN 0.528 nan 8.230 nan 0.000 0.485 30 N N 1.815 120.518 118.700 0.004 0.000 3.303 30 N HA 0.034 4.772 4.740 -0.002 0.000 0.304 30 N C -0.537 174.973 175.510 -0.001 0.000 1.302 30 N CA -0.183 52.868 53.050 0.001 0.000 1.213 30 N CB -0.110 38.378 38.487 0.002 0.000 1.481 30 N HN 0.699 nan 8.380 nan 0.000 0.546 31 T N -1.222 113.330 114.554 -0.003 0.000 3.317 31 T HA 0.314 4.662 4.350 -0.002 0.000 0.361 31 T C -2.025 172.668 174.700 -0.011 0.000 1.499 31 T CA -1.409 60.688 62.100 -0.005 0.000 1.529 31 T CB 1.570 70.436 68.868 -0.003 0.000 0.997 31 T HN 0.053 nan 8.240 nan 0.000 0.624 32 P HA -0.067 nan 4.420 nan 0.000 0.234 32 P C 0.709 177.998 177.300 -0.018 0.000 1.167 32 P CA 0.624 63.714 63.100 -0.016 0.000 0.763 32 P CB -0.226 31.465 31.700 -0.014 0.000 0.835 33 N N -1.073 117.618 118.700 -0.016 0.000 2.463 33 N HA -0.012 4.726 4.740 -0.002 0.000 0.181 33 N C 0.142 175.640 175.510 -0.020 0.000 1.078 33 N CA 0.018 53.058 53.050 -0.016 0.000 0.902 33 N CB -0.460 38.019 38.487 -0.012 0.000 0.970 33 N HN 0.023 nan 8.380 nan 0.000 0.451 34 c N 0.243 118.830 118.600 -0.021 0.000 2.358 34 c HA 0.686 5.255 4.570 -0.002 0.000 0.342 34 c C 1.768 175.837 174.090 -0.035 0.000 1.234 34 c CA -0.996 55.318 56.329 -0.025 0.000 1.969 34 c CB 0.774 43.273 42.510 -0.018 0.000 2.346 34 c HN 0.472 nan 8.230 nan 0.000 0.525 35 A N 2.435 125.229 122.820 -0.043 0.000 2.015 35 A HA 0.119 4.438 4.320 -0.002 0.000 0.219 35 A C 0.614 178.153 177.584 -0.075 0.000 1.163 35 A CA 1.166 53.166 52.037 -0.061 0.000 0.646 35 A CB -0.199 18.761 19.000 -0.066 0.000 0.806 35 A HN 0.820 nan 8.150 nan 0.000 0.448 36 L N -0.316 120.875 121.223 -0.052 0.000 2.345 36 L HA 0.327 4.666 4.340 -0.002 0.000 0.274 36 L C 0.281 177.137 176.870 -0.023 0.000 0.999 36 L CA -0.201 54.612 54.840 -0.045 0.000 0.849 36 L CB 1.660 43.717 42.059 -0.004 0.000 1.220 36 L HN 0.268 nan 8.230 nan 0.000 0.422 37 Q N 2.759 122.539 119.800 -0.033 0.000 2.246 37 Q HA 0.371 4.709 4.340 -0.002 0.000 0.222 37 Q C -0.127 175.867 176.000 -0.010 0.000 0.851 37 Q CA 0.115 55.907 55.803 -0.018 0.000 0.945 37 Q CB 1.274 29.998 28.738 -0.024 0.000 1.122 37 Q HN 0.594 nan 8.270 nan 0.000 0.508 38 I N 1.441 121.999 120.570 -0.020 0.000 2.321 38 I HA 0.276 4.444 4.170 -0.002 0.000 0.291 38 I C -0.583 175.543 176.117 0.014 0.000 0.998 38 I CA -0.857 60.433 61.300 -0.016 0.000 1.227 38 I CB 1.460 39.422 38.000 -0.064 0.000 1.368 38 I HN -0.249 nan 8.210 nan 0.000 0.466 39 V N 5.373 125.307 119.914 0.034 0.000 2.495 39 V HA 0.706 4.825 4.120 -0.002 0.000 0.298 39 V C 0.191 176.320 176.094 0.059 0.000 1.031 39 V CA -0.591 61.741 62.300 0.053 0.000 0.871 39 V CB 1.701 33.562 31.823 0.062 0.000 0.988 39 V HN 0.837 nan 8.190 nan 0.000 0.432 40 A N 4.079 126.931 122.820 0.052 0.000 2.317 40 A HA 0.862 5.180 4.320 -0.002 0.000 0.327 40 A C -0.321 177.251 177.584 -0.019 0.000 1.178 40 A CA -0.735 51.323 52.037 0.035 0.000 0.817 40 A CB 1.066 20.112 19.000 0.076 0.000 1.189 40 A HN 0.832 nan 8.150 nan 0.000 0.489 41 R N 2.623 123.042 120.500 -0.136 0.000 2.229 41 R HA 0.571 4.909 4.340 -0.002 0.000 0.328 41 R C -1.130 175.057 176.300 -0.189 0.000 1.009 41 R CA -0.188 55.777 56.100 -0.224 0.000 0.864 41 R CB -0.029 29.923 30.300 -0.580 0.000 1.085 41 R HN 0.655 nan 8.270 nan 0.000 0.453 42 L N 3.852 125.015 121.223 -0.100 0.000 2.418 42 L HA 0.394 4.733 4.340 -0.002 0.000 0.265 42 L C 0.641 177.468 176.870 -0.072 0.000 1.143 42 L CA -0.640 54.157 54.840 -0.072 0.000 0.809 42 L CB 0.973 43.010 42.059 -0.036 0.000 1.124 42 L HN 0.567 nan 8.230 nan 0.000 0.456 43 K N 1.143 121.507 120.400 -0.059 0.000 2.107 43 K HA 0.253 4.572 4.320 -0.002 0.000 0.251 43 K C 0.364 176.945 176.600 -0.032 0.000 1.012 43 K CA -0.117 56.144 56.287 -0.043 0.000 0.920 43 K CB 0.623 33.099 32.500 -0.039 0.000 1.033 43 K HN 0.690 nan 8.250 nan 0.000 0.478 44 N N -0.271 118.416 118.700 -0.023 0.000 1.710 44 N HA -0.334 4.404 4.740 -0.002 0.000 0.213 44 N C 0.583 176.084 175.510 -0.015 0.000 1.023 44 N CA 1.908 54.947 53.050 -0.017 0.000 4.075 44 N CB -0.957 37.519 38.487 -0.019 0.000 0.686 44 N HN 0.850 nan 8.380 nan 0.000 0.276 45 N N 0.238 118.927 118.700 -0.018 0.000 2.273 45 N HA 0.131 4.870 4.740 -0.002 0.000 0.192 45 N C -0.140 175.361 175.510 -0.014 0.000 1.132 45 N CA 0.484 53.526 53.050 -0.014 0.000 0.887 45 N CB 0.481 38.960 38.487 -0.014 0.000 1.048 45 N HN 0.362 nan 8.380 nan 0.000 0.490 46 N N 0.486 119.173 118.700 -0.022 0.000 2.782 46 N HA -0.138 4.600 4.740 -0.002 0.000 0.251 46 N C -0.928 174.570 175.510 -0.019 0.000 1.101 46 N CA 0.133 53.169 53.050 -0.024 0.000 0.764 46 N CB -0.554 37.928 38.487 -0.009 0.000 1.122 46 N HN 0.400 nan 8.380 nan 0.000 0.561 47 R N 0.841 121.330 120.500 -0.018 0.000 2.582 47 R HA 0.265 4.604 4.340 -0.002 0.000 0.271 47 R C 0.079 176.374 176.300 -0.008 0.000 1.078 47 R CA 0.182 56.278 56.100 -0.008 0.000 1.127 47 R CB 0.625 30.921 30.300 -0.006 0.000 1.038 47 R HN 0.183 nan 8.270 nan 0.000 0.500 48 Q N 1.328 121.131 119.800 0.006 0.000 2.316 48 Q HA 0.457 4.795 4.340 -0.002 0.000 0.264 48 Q C -1.017 175.001 176.000 0.030 0.000 0.987 48 Q CA -0.758 55.054 55.803 0.016 0.000 0.852 48 Q CB 2.332 31.088 28.738 0.030 0.000 1.287 48 Q HN 0.469 nan 8.270 nan 0.000 0.448 49 V N -1.265 118.674 119.914 0.041 0.000 2.971 49 V HA 0.571 4.690 4.120 -0.002 0.000 0.309 49 V C -0.634 175.508 176.094 0.080 0.000 1.130 49 V CA -1.029 61.307 62.300 0.061 0.000 0.964 49 V CB 1.602 33.461 31.823 0.060 0.000 1.029 49 V HN 0.865 nan 8.190 nan 0.000 0.427 50 c N 5.438 124.102 118.600 0.105 0.000 2.514 50 c HA 0.696 5.264 4.570 -0.002 0.000 0.392 50 c C 0.517 174.699 174.090 0.154 0.000 1.294 50 c CA -0.525 55.876 56.329 0.120 0.000 1.957 50 c CB -0.731 41.867 42.510 0.147 0.000 2.541 50 c HN 0.943 nan 8.230 nan 0.000 0.569 51 I N 0.115 120.753 120.570 0.114 0.000 2.750 51 I HA 0.485 4.653 4.170 -0.002 0.000 0.308 51 I C -0.145 176.018 176.117 0.076 0.000 1.016 51 I CA -0.364 61.011 61.300 0.125 0.000 1.098 51 I CB 1.039 39.084 38.000 0.076 0.000 1.279 51 I HN 0.373 nan 8.210 nan 0.000 0.454 52 D N 5.116 125.583 120.400 0.112 0.000 2.412 52 D HA 0.126 4.764 4.640 -0.002 0.000 0.257 52 D C -1.732 174.451 176.300 -0.195 0.000 1.217 52 D CA -1.700 52.260 54.000 -0.066 0.000 0.897 52 D CB 1.392 42.233 40.800 0.068 0.000 1.132 52 D HN 0.345 nan 8.370 nan 0.000 0.493 53 P HA -0.078 nan 4.420 nan 0.000 0.225 53 P C 0.614 177.774 177.300 -0.234 0.000 1.148 53 P CA 0.751 63.709 63.100 -0.236 0.000 0.779 53 P CB 0.344 31.916 31.700 -0.214 0.000 0.780 54 K N -0.931 119.336 120.400 -0.222 0.000 2.444 54 K HA 0.171 4.489 4.320 -0.002 0.000 0.193 54 K C 0.381 176.874 176.600 -0.178 0.000 1.024 54 K CA -0.190 55.991 56.287 -0.177 0.000 1.077 54 K CB -0.773 31.641 32.500 -0.144 0.000 0.833 54 K HN 0.183 nan 8.250 nan 0.000 0.517 55 L N 1.490 122.562 121.223 -0.253 0.000 2.477 55 L HA 0.039 4.377 4.340 -0.002 0.000 0.272 55 L C 1.741 178.414 176.870 -0.329 0.000 1.157 55 L CA -0.011 54.654 54.840 -0.292 0.000 0.889 55 L CB 0.543 42.311 42.059 -0.485 0.000 1.158 55 L HN 0.086 nan 8.230 nan 0.000 0.473 56 K N 4.647 124.969 120.400 -0.131 0.000 2.113 56 K HA -0.180 4.138 4.320 -0.002 0.000 0.208 56 K C 1.855 178.451 176.600 -0.006 0.000 1.047 56 K CA 1.904 58.161 56.287 -0.051 0.000 0.928 56 K CB -0.049 32.472 32.500 0.035 0.000 0.716 56 K HN 0.867 nan 8.250 nan 0.000 0.446 57 W N 0.609 121.919 121.300 0.018 0.000 2.465 57 W HA -0.110 4.549 4.660 -0.002 0.000 0.268 57 W C 1.306 177.866 176.519 0.069 0.000 1.242 57 W CA 0.184 57.556 57.345 0.045 0.000 1.248 57 W CB -0.803 28.683 29.460 0.044 0.000 1.118 57 W HN -0.074 nan 8.180 nan 0.000 0.587 58 I N 2.254 122.480 120.570 -0.575 0.000 2.226 58 I HA -0.370 3.798 4.170 -0.002 0.000 0.245 58 I C 2.995 179.064 176.117 -0.080 0.000 1.100 58 I CA 2.370 63.351 61.300 -0.532 0.000 1.374 58 I CB -0.686 36.891 38.000 -0.706 0.000 1.057 58 I HN 0.092 nan 8.210 nan 0.000 0.413 59 Q N 1.107 120.869 119.800 -0.065 0.000 2.230 59 Q HA -0.183 4.156 4.340 -0.002 0.000 0.202 59 Q C 1.603 177.650 176.000 0.077 0.000 0.963 59 Q CA 1.247 57.053 55.803 0.005 0.000 0.866 59 Q CB -0.308 28.419 28.738 -0.019 0.000 0.931 59 Q HN 0.572 nan 8.270 nan 0.000 0.452 60 E N 0.282 120.560 120.200 0.129 0.000 2.072 60 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 60 E C 1.678 178.397 176.600 0.199 0.000 0.982 60 E CA 0.965 57.455 56.400 0.151 0.000 0.803 60 E CB -0.214 29.593 29.700 0.179 0.000 0.755 60 E HN 0.377 nan 8.360 nan 0.000 0.453 61 Y N 1.460 121.861 120.300 0.168 0.000 2.165 61 Y HA -0.172 4.376 4.550 -0.003 0.000 0.286 61 Y C 1.853 177.818 175.900 0.107 0.000 1.155 61 Y CA 1.343 59.557 58.100 0.190 0.000 1.164 61 Y CB 0.016 38.686 38.460 0.349 0.000 0.978 61 Y HN -0.049 nan 8.280 nan 0.000 0.513 62 L N 0.697 122.081 121.223 0.269 0.000 2.552 62 L HA -0.067 4.271 4.340 -0.002 0.000 0.227 62 L C 1.741 178.649 176.870 0.063 0.000 1.146 62 L CA 0.851 55.781 54.840 0.151 0.000 0.858 62 L CB -0.918 41.208 42.059 0.111 0.000 0.969 62 L HN 0.391 nan 8.230 nan 0.000 0.451 63 E N 1.242 121.475 120.200 0.054 0.000 3.449 63 E HA -0.482 3.867 4.350 -0.002 0.000 0.438 63 E C 1.894 178.503 176.600 0.015 0.000 1.418 63 E CA 2.613 59.029 56.400 0.026 0.000 1.256 63 E CB -0.908 28.793 29.700 0.003 0.000 1.209 63 E HN 0.224 nan 8.360 nan 0.000 0.378 64 K N 0.552 120.954 120.400 0.003 0.000 2.113 64 K HA 0.058 4.377 4.320 -0.002 0.000 0.208 64 K C 2.441 179.043 176.600 0.005 0.000 1.047 64 K CA 2.544 58.832 56.287 0.001 0.000 0.928 64 K CB -1.184 31.312 32.500 -0.006 0.000 0.716 64 K HN 0.707 nan 8.250 nan 0.000 0.446 65 A N -0.327 122.498 122.820 0.009 0.000 2.125 65 A HA 0.241 4.559 4.320 -0.002 0.000 0.219 65 A C 2.195 179.785 177.584 0.010 0.000 1.156 65 A CA 1.394 53.438 52.037 0.011 0.000 0.671 65 A CB -0.194 18.818 19.000 0.020 0.000 0.794 65 A HN 0.469 nan 8.150 nan 0.000 0.459 66 L N -2.474 118.755 121.223 0.011 0.000 2.777 66 L HA 0.210 4.549 4.340 -0.002 0.000 0.172 66 L C 1.185 178.058 176.870 0.005 0.000 1.179 66 L CA -0.087 54.757 54.840 0.007 0.000 0.859 66 L CB -0.371 41.693 42.059 0.008 0.000 1.269 66 L HN 0.337 nan 8.230 nan 0.000 0.511 67 N N 0.000 118.705 118.700 0.008 0.000 1.763 67 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 67 N CA 0.000 53.054 53.050 0.006 0.000 0.885 67 N CB 0.000 38.493 38.487 0.010 0.000 1.341 67 N HN 0.000 nan 8.380 nan 0.000 0.667