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 3lo3_1_C DATA FIRST_RESID -1 DATA SEQUENCE SNATAYIIVG LTPKDAEKLQ QYGARVASTL AKYSGEVLVK GSVEQLHGKF DATA SEQUENCE EHKAQVILEF PSREDAYNWY HSEEYQALIS TRDLGXDSQF QLIG 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 -1 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.605 174.600 0.008 0.000 1.055 -1 S CA 0.000 58.206 58.200 0.009 0.000 1.107 -1 S CB 0.000 63.207 63.200 0.012 0.000 0.593 0 N N 0.533 119.238 118.700 0.008 0.000 2.319 0 N HA 0.693 5.433 4.740 0.000 0.000 0.305 0 N C -0.682 174.828 175.510 -0.000 0.000 1.103 0 N CA -0.502 52.550 53.050 0.003 0.000 0.815 0 N CB 1.634 40.120 38.487 -0.001 0.000 1.288 0 N HN 0.761 nan 8.380 nan 0.000 0.493 1 A N 2.002 124.819 122.820 -0.005 0.000 3.056 1 A HA 0.262 4.582 4.320 0.000 0.000 0.274 1 A C -0.015 177.540 177.584 -0.047 0.000 1.661 1 A CA -0.541 51.489 52.037 -0.012 0.000 1.363 1 A CB -1.535 17.462 19.000 -0.005 0.000 1.139 1 A HN 0.666 nan 8.150 nan 0.000 0.598 2 T N 0.369 114.874 114.554 -0.083 0.000 2.916 2 T HA 0.488 4.838 4.350 0.000 0.000 0.303 2 T C 0.454 174.930 174.700 -0.372 0.000 1.025 2 T CA 0.159 62.135 62.100 -0.207 0.000 1.142 2 T CB 1.190 69.911 68.868 -0.245 0.000 0.947 2 T HN 0.862 nan 8.240 nan 0.000 0.544 3 A N 2.252 124.864 122.820 -0.345 0.000 2.281 3 A HA 0.755 5.075 4.320 0.000 0.000 0.329 3 A C -1.199 176.105 177.584 -0.467 0.000 1.122 3 A CA -0.928 50.932 52.037 -0.294 0.000 0.850 3 A CB 0.643 19.603 19.000 -0.066 0.000 1.207 3 A HN 0.823 nan 8.150 nan 0.000 0.495 4 Y N -0.549 119.847 120.300 0.160 0.000 2.457 4 Y HA 0.540 5.090 4.550 0.001 0.000 0.343 4 Y C -0.258 175.746 175.900 0.174 0.000 0.994 4 Y CA -0.578 57.624 58.100 0.171 0.000 1.031 4 Y CB 1.915 40.427 38.460 0.086 0.000 1.246 4 Y HN 0.478 nan 8.280 nan 0.000 0.449 5 I N 4.770 125.578 120.570 0.397 0.000 2.355 5 I HA 0.377 4.547 4.170 0.000 0.000 0.288 5 I C -0.701 175.533 176.117 0.195 0.000 0.999 5 I CA -0.454 61.027 61.300 0.302 0.000 1.163 5 I CB 0.922 39.163 38.000 0.403 0.000 1.316 5 I HN 0.477 nan 8.210 nan 0.000 0.454 6 I N 7.385 128.024 120.570 0.116 0.000 2.321 6 I HA 0.290 4.460 4.170 0.000 0.000 0.291 6 I C -0.204 175.862 176.117 -0.086 0.000 0.998 6 I CA -0.601 60.710 61.300 0.017 0.000 1.227 6 I CB 1.775 39.784 38.000 0.015 0.000 1.368 6 I HN 0.274 nan 8.210 nan 0.000 0.466 7 V N 5.991 125.788 119.914 -0.195 0.000 2.513 7 V HA 0.855 4.975 4.120 0.000 0.000 0.299 7 V C -0.034 175.920 176.094 -0.232 0.000 1.035 7 V CA -0.159 61.887 62.300 -0.423 0.000 0.889 7 V CB 1.659 32.972 31.823 -0.850 0.000 0.988 7 V HN 0.780 nan 8.190 nan 0.000 0.440 8 G N 6.189 114.830 108.800 -0.266 0.000 2.417 8 G HA2 0.677 4.637 3.960 0.000 0.000 0.320 8 G HA3 0.677 4.637 3.960 0.000 0.000 0.320 8 G C -1.134 173.399 174.900 -0.611 0.000 1.204 8 G CA -0.506 44.458 45.100 -0.227 0.000 0.923 8 G HN 1.503 nan 8.290 nan 0.000 0.466 9 L N -0.305 120.772 121.223 -0.243 0.000 2.393 9 L HA 0.962 5.302 4.340 0.000 0.000 0.260 9 L C -0.536 176.469 176.870 0.224 0.000 1.002 9 L CA -0.798 54.010 54.840 -0.053 0.000 0.818 9 L CB 2.334 44.394 42.059 0.002 0.000 1.369 9 L HN 0.245 nan 8.230 nan 0.000 0.412 10 T N 1.683 116.397 114.554 0.266 0.000 2.965 10 T HA 0.501 4.852 4.350 0.000 0.000 0.306 10 T C -2.745 172.015 174.700 0.101 0.000 0.991 10 T CA -0.868 61.336 62.100 0.173 0.000 1.001 10 T CB 1.487 70.424 68.868 0.115 0.000 0.984 10 T HN 0.516 nan 8.240 nan 0.000 0.446 11 P HA 0.159 nan 4.420 nan 0.000 0.262 11 P C 0.355 177.682 177.300 0.044 0.000 1.182 11 P CA 0.084 63.222 63.100 0.063 0.000 0.761 11 P CB 1.009 32.743 31.700 0.058 0.000 0.795 12 K N 1.513 121.935 120.400 0.038 0.000 3.533 12 K HA 0.108 4.428 4.320 0.000 0.000 0.215 12 K C 0.299 176.913 176.600 0.023 0.000 1.143 12 K CA -0.240 56.062 56.287 0.024 0.000 1.479 12 K CB 0.023 32.533 32.500 0.016 0.000 2.075 12 K HN 0.467 nan 8.250 nan 0.000 0.476 13 D N 0.769 121.181 120.400 0.020 0.000 2.347 13 D HA 0.158 4.799 4.640 0.000 0.000 0.235 13 D C 0.402 176.721 176.300 0.031 0.000 1.149 13 D CA -0.050 53.962 54.000 0.021 0.000 0.850 13 D CB 1.714 42.523 40.800 0.013 0.000 1.061 13 D HN 0.407 nan 8.370 nan 0.000 0.487 14 A N 4.366 127.205 122.820 0.032 0.000 1.940 14 A HA -0.205 4.115 4.320 0.000 0.000 0.219 14 A C 1.916 179.526 177.584 0.044 0.000 1.176 14 A CA 1.491 53.552 52.037 0.040 0.000 0.631 14 A CB -0.297 18.723 19.000 0.034 0.000 0.814 14 A HN 0.794 nan 8.150 nan 0.000 0.446 15 E N -0.259 119.962 120.200 0.036 0.000 2.015 15 E HA -0.231 4.119 4.350 0.000 0.000 0.191 15 E C 1.756 178.385 176.600 0.048 0.000 0.991 15 E CA 1.244 57.666 56.400 0.036 0.000 0.802 15 E CB -0.132 29.584 29.700 0.026 0.000 0.759 15 E HN 0.271 nan 8.360 nan 0.000 0.447 16 K N 0.871 121.296 120.400 0.043 0.000 2.127 16 K HA -0.180 4.140 4.320 0.000 0.000 0.208 16 K C 2.220 178.876 176.600 0.094 0.000 1.047 16 K CA 0.901 57.219 56.287 0.052 0.000 0.927 16 K CB -0.744 31.772 32.500 0.026 0.000 0.716 16 K HN 0.335 nan 8.250 nan 0.000 0.450 17 L N 1.056 122.334 121.223 0.092 0.000 2.141 17 L HA -0.188 4.152 4.340 0.000 0.000 0.209 17 L C 2.670 179.644 176.870 0.173 0.000 1.094 17 L CA 1.299 56.225 54.840 0.142 0.000 0.763 17 L CB -0.172 41.951 42.059 0.108 0.000 0.908 17 L HN 0.360 nan 8.230 nan 0.000 0.437 18 Q N -0.668 119.199 119.800 0.112 0.000 2.187 18 Q HA -0.205 4.135 4.340 0.000 0.000 0.199 18 Q C 1.905 177.952 176.000 0.080 0.000 0.957 18 Q CA 1.042 56.897 55.803 0.086 0.000 0.857 18 Q CB 0.129 28.901 28.738 0.057 0.000 0.929 18 Q HN 0.599 nan 8.270 nan 0.000 0.453 19 Q N -0.628 119.226 119.800 0.090 0.000 2.096 19 Q HA -0.158 4.182 4.340 0.000 0.000 0.197 19 Q C 1.826 177.885 176.000 0.099 0.000 0.964 19 Q CA 1.394 57.242 55.803 0.074 0.000 0.838 19 Q CB -0.254 28.522 28.738 0.063 0.000 0.906 19 Q HN 0.418 nan 8.270 nan 0.000 0.444 20 Y N 1.163 121.476 120.300 0.021 0.000 2.070 20 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 20 Y C 2.231 178.172 175.900 0.067 0.000 1.148 20 Y CA 1.965 60.082 58.100 0.029 0.000 1.125 20 Y CB -0.864 37.616 38.460 0.034 0.000 0.975 20 Y HN 0.064 nan 8.280 nan 0.000 0.492 21 G N -0.274 108.505 108.800 -0.035 0.000 2.462 21 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 21 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 21 G C 1.661 176.502 174.900 -0.098 0.000 1.121 21 G CA 0.858 45.886 45.100 -0.119 0.000 0.758 21 G HN 0.665 nan 8.290 nan 0.000 0.559 22 A N -0.097 122.695 122.820 -0.047 0.000 2.167 22 A HA 0.234 4.555 4.320 0.000 0.000 0.214 22 A C 2.296 179.859 177.584 -0.035 0.000 1.151 22 A CA 0.752 52.773 52.037 -0.026 0.000 0.735 22 A CB -0.068 18.932 19.000 0.000 0.000 0.802 22 A HN 0.363 nan 8.150 nan 0.000 0.467 23 R N -1.044 119.412 120.500 -0.072 0.000 2.373 23 R HA 0.112 4.452 4.340 0.000 0.000 0.221 23 R C 1.520 177.810 176.300 -0.017 0.000 0.893 23 R CA 0.757 56.834 56.100 -0.039 0.000 1.049 23 R CB 0.243 30.526 30.300 -0.028 0.000 1.119 23 R HN 0.391 nan 8.270 nan 0.000 0.535 24 V N 0.228 120.097 119.914 -0.076 0.000 2.307 24 V HA -0.140 3.980 4.120 0.000 0.000 0.245 24 V C 2.500 178.687 176.094 0.156 0.000 1.045 24 V CA 1.846 64.197 62.300 0.084 0.000 1.024 24 V CB -1.025 30.817 31.823 0.032 0.000 0.651 24 V HN 0.250 nan 8.190 nan 0.000 0.449 25 A N 1.678 124.532 122.820 0.058 0.000 1.909 25 A HA -0.352 3.968 4.320 0.000 0.000 0.221 25 A C 2.632 180.266 177.584 0.084 0.000 1.223 25 A CA 3.574 55.637 52.037 0.043 0.000 0.658 25 A CB -1.285 17.721 19.000 0.011 0.000 0.831 25 A HN 0.816 nan 8.150 nan 0.000 0.462 26 S N -0.565 115.189 115.700 0.091 0.000 2.382 26 S HA -0.179 4.292 4.470 0.000 0.000 0.228 26 S C 1.985 176.694 174.600 0.182 0.000 1.027 26 S CA 2.161 60.423 58.200 0.103 0.000 0.991 26 S CB -1.437 61.808 63.200 0.075 0.000 0.823 26 S HN 1.020 nan 8.310 nan 0.000 0.469 27 T N -0.040 114.677 114.554 0.272 0.000 3.007 27 T HA 0.143 4.493 4.350 0.000 0.000 0.270 27 T C 1.685 176.777 174.700 0.653 0.000 1.107 27 T CA 0.951 63.317 62.100 0.444 0.000 1.118 27 T CB -0.570 68.608 68.868 0.516 0.000 0.889 27 T HN 0.442 nan 8.240 nan 0.000 0.506 28 L N 0.172 121.639 121.223 0.407 0.000 2.202 28 L HA 0.315 4.655 4.340 0.000 0.000 0.205 28 L C 3.290 180.264 176.870 0.174 0.000 1.083 28 L CA 0.723 55.672 54.840 0.182 0.000 0.790 28 L CB -0.706 41.284 42.059 -0.115 0.000 0.942 28 L HN 0.333 nan 8.230 nan 0.000 0.452 29 A N 1.073 123.963 122.820 0.117 0.000 1.948 29 A HA -0.248 4.072 4.320 0.000 0.000 0.220 29 A C 2.191 179.802 177.584 0.047 0.000 1.177 29 A CA 1.864 53.933 52.037 0.053 0.000 0.636 29 A CB -0.397 18.624 19.000 0.035 0.000 0.815 29 A HN 0.421 nan 8.150 nan 0.000 0.449 30 K N -1.931 118.500 120.400 0.052 0.000 2.283 30 K HA -0.084 4.236 4.320 0.000 0.000 0.202 30 K C 0.559 176.979 176.600 -0.300 0.000 1.048 30 K CA 1.303 57.502 56.287 -0.147 0.000 0.948 30 K CB -0.201 32.153 32.500 -0.244 0.000 0.742 30 K HN 0.664 nan 8.250 nan 0.000 0.458 31 Y N 0.483 120.895 120.300 0.186 0.000 2.584 31 Y HA 0.166 4.716 4.550 -0.000 0.000 0.254 31 Y C 0.233 176.256 175.900 0.204 0.000 1.177 31 Y CA -0.538 57.703 58.100 0.235 0.000 1.216 31 Y CB 0.523 39.211 38.460 0.381 0.000 1.172 31 Y HN -0.073 nan 8.280 nan 0.000 0.529 32 S N -0.407 115.390 115.700 0.162 0.000 3.521 32 S HA -0.202 4.268 4.470 0.000 0.000 0.328 32 S C 1.143 175.694 174.600 -0.082 0.000 1.165 32 S CA 0.273 58.502 58.200 0.049 0.000 0.941 32 S CB -1.747 61.491 63.200 0.064 0.000 0.951 32 S HN 0.771 nan 8.310 nan 0.000 0.539 33 G N 0.622 109.323 108.800 -0.164 0.000 2.630 33 G HA2 0.383 4.343 3.960 0.000 0.000 0.236 33 G HA3 0.383 4.343 3.960 0.000 0.000 0.236 33 G C -0.274 174.293 174.900 -0.555 0.000 1.248 33 G CA 0.328 44.940 45.100 -0.813 0.000 0.844 33 G HN 0.590 nan 8.290 nan 0.000 0.588 34 E N -0.440 119.366 120.200 -0.655 0.000 2.381 34 E HA 0.278 4.628 4.350 0.000 0.000 0.286 34 E C -1.442 174.968 176.600 -0.316 0.000 0.960 34 E CA -0.752 55.433 56.400 -0.359 0.000 0.793 34 E CB 1.837 31.390 29.700 -0.245 0.000 1.225 34 E HN 0.323 nan 8.360 nan 0.000 0.420 35 V N 5.732 125.523 119.914 -0.204 0.000 2.405 35 V HA 0.060 4.180 4.120 0.000 0.000 0.264 35 V C 1.036 177.074 176.094 -0.093 0.000 1.048 35 V CA -0.140 62.076 62.300 -0.140 0.000 0.966 35 V CB 0.843 32.609 31.823 -0.095 0.000 1.015 35 V HN 0.761 nan 8.190 nan 0.000 0.477 36 L N 6.272 127.452 121.223 -0.072 0.000 2.095 36 L HA 0.286 4.626 4.340 0.000 0.000 0.204 36 L C 0.560 177.402 176.870 -0.046 0.000 1.080 36 L CA 1.697 56.509 54.840 -0.046 0.000 0.759 36 L CB 0.429 42.474 42.059 -0.023 0.000 0.914 36 L HN 0.495 nan 8.230 nan 0.000 0.439 37 V N -1.068 118.818 119.914 -0.047 0.000 3.264 37 V HA 0.449 4.569 4.120 0.000 0.000 0.294 37 V C -1.846 174.228 176.094 -0.032 0.000 1.429 37 V CA -0.803 61.473 62.300 -0.040 0.000 1.053 37 V CB 2.420 34.216 31.823 -0.045 0.000 1.128 37 V HN 0.404 nan 8.190 nan 0.000 0.452 38 K N 2.383 122.770 120.400 -0.021 0.000 2.543 38 K HA 0.917 5.237 4.320 0.000 0.000 0.255 38 K C -0.657 175.942 176.600 -0.002 0.000 0.934 38 K CA -0.301 55.982 56.287 -0.008 0.000 0.810 38 K CB 2.199 34.702 32.500 0.005 0.000 1.315 38 K HN 1.491 nan 8.250 nan 0.000 0.433 39 G N 0.475 109.279 108.800 0.006 0.000 2.368 39 G HA2 0.368 4.328 3.960 0.000 0.000 0.293 39 G HA3 0.368 4.328 3.960 0.000 0.000 0.293 39 G C -1.362 173.551 174.900 0.022 0.000 1.467 39 G CA -0.768 44.338 45.100 0.009 0.000 0.804 39 G HN 0.766 nan 8.290 nan 0.000 0.535 40 S N -1.096 114.620 115.700 0.027 0.000 2.632 40 S HA 0.713 5.183 4.470 0.000 0.000 0.271 40 S C 0.051 174.669 174.600 0.031 0.000 1.260 40 S CA -0.735 57.491 58.200 0.043 0.000 1.010 40 S CB 1.897 65.122 63.200 0.042 0.000 0.965 40 S HN 0.948 nan 8.310 nan 0.000 0.534 41 V N 1.624 121.569 119.914 0.051 0.000 2.465 41 V HA 0.367 4.487 4.120 0.000 0.000 0.279 41 V C 0.312 176.420 176.094 0.023 0.000 1.045 41 V CA -0.454 61.861 62.300 0.025 0.000 0.938 41 V CB 1.182 33.049 31.823 0.073 0.000 0.986 41 V HN 0.988 nan 8.190 nan 0.000 0.467 42 E N 3.551 123.749 120.200 -0.003 0.000 2.113 42 E HA 0.319 4.669 4.350 0.000 0.000 0.273 42 E C -0.659 175.936 176.600 -0.007 0.000 0.924 42 E CA -0.821 55.580 56.400 0.002 0.000 0.764 42 E CB 1.242 30.940 29.700 -0.002 0.000 1.104 42 E HN 0.628 nan 8.360 nan 0.000 0.406 43 Q N 3.823 123.629 119.800 0.011 0.000 2.297 43 Q HA 0.116 4.456 4.340 0.000 0.000 0.267 43 Q C 0.140 176.148 176.000 0.012 0.000 1.006 43 Q CA 0.493 56.302 55.803 0.011 0.000 0.896 43 Q CB 0.977 29.737 28.738 0.037 0.000 1.186 43 Q HN 0.759 nan 8.270 nan 0.000 0.392 44 L N 2.599 123.833 121.223 0.018 0.000 2.556 44 L HA 0.301 4.641 4.340 0.000 0.000 0.226 44 L C 0.075 177.015 176.870 0.116 0.000 1.089 44 L CA -0.014 54.851 54.840 0.043 0.000 0.864 44 L CB 0.262 42.334 42.059 0.023 0.000 1.067 44 L HN 0.727 nan 8.230 nan 0.000 0.477 45 H N -1.421 117.642 119.070 -0.012 0.000 3.094 45 H HA 0.467 5.024 4.556 0.000 0.000 0.335 45 H C 0.038 175.374 175.328 0.013 0.000 1.254 45 H CA -0.108 55.940 56.048 -0.001 0.000 1.240 45 H CB 1.011 30.769 29.762 -0.007 0.000 1.936 45 H HN 0.084 nan 8.280 nan 0.000 0.536 46 G N 2.567 111.045 108.800 -0.537 0.000 2.645 46 G HA2 -0.200 3.760 3.960 0.000 0.000 0.246 46 G HA3 -0.200 3.760 3.960 0.000 0.000 0.246 46 G C -1.074 173.799 174.900 -0.046 0.000 1.322 46 G CA 0.110 45.071 45.100 -0.232 0.000 0.898 46 G HN 0.690 nan 8.290 nan 0.000 0.573 47 K N -1.188 119.232 120.400 0.034 0.000 2.340 47 K HA 0.712 5.032 4.320 0.000 0.000 0.244 47 K C -1.409 175.315 176.600 0.206 0.000 0.973 47 K CA -0.656 55.681 56.287 0.083 0.000 0.828 47 K CB 2.382 34.903 32.500 0.034 0.000 1.226 47 K HN 0.472 nan 8.250 nan 0.000 0.437 48 F N 1.167 121.120 119.950 0.005 0.000 2.581 48 F HA 0.207 4.734 4.527 0.000 0.000 0.311 48 F C 0.267 176.069 175.800 0.002 0.000 1.113 48 F CA -0.727 57.289 58.000 0.026 0.000 0.935 48 F CB 1.807 40.833 39.000 0.043 0.000 1.232 48 F HN 0.573 nan 8.300 nan 0.000 0.445 49 E N 1.960 121.794 120.200 -0.610 0.000 2.208 49 E HA -0.013 4.337 4.350 0.000 0.000 0.193 49 E C -0.033 176.173 176.600 -0.658 0.000 0.988 49 E CA 1.020 57.080 56.400 -0.566 0.000 0.828 49 E CB -0.067 29.263 29.700 -0.616 0.000 0.763 49 E HN 0.397 nan 8.360 nan 0.000 0.478 50 H N -0.430 118.231 119.070 -0.682 0.000 2.595 50 H HA 0.333 4.890 4.556 0.000 0.000 0.346 50 H C 0.472 175.845 175.328 0.076 0.000 1.181 50 H CA -0.410 55.473 56.048 -0.274 0.000 1.242 50 H CB 1.551 31.142 29.762 -0.285 0.000 1.652 50 H HN -0.105 nan 8.280 nan 0.000 0.548 51 K N 0.153 120.690 120.400 0.229 0.000 2.308 51 K HA 0.317 4.637 4.320 0.000 0.000 0.197 51 K C 0.231 176.947 176.600 0.193 0.000 1.049 51 K CA 0.248 56.645 56.287 0.182 0.000 0.991 51 K CB 0.940 33.504 32.500 0.106 0.000 0.836 51 K HN 0.503 nan 8.250 nan 0.000 0.500 52 A N 0.727 123.675 122.820 0.213 0.000 2.566 52 A HA 0.536 4.856 4.320 0.000 0.000 0.292 52 A C -1.509 176.160 177.584 0.141 0.000 1.112 52 A CA -0.794 51.328 52.037 0.143 0.000 0.707 52 A CB 1.496 20.552 19.000 0.093 0.000 1.302 52 A HN -0.040 nan 8.150 nan 0.000 0.409 53 Q N -0.081 119.758 119.800 0.064 0.000 2.389 53 Q HA 0.658 4.998 4.340 0.000 0.000 0.277 53 Q C -1.549 174.443 176.000 -0.014 0.000 1.082 53 Q CA -0.837 54.975 55.803 0.016 0.000 0.810 53 Q CB 2.614 31.336 28.738 -0.026 0.000 1.374 53 Q HN 0.510 nan 8.270 nan 0.000 0.422 54 V N 2.123 122.013 119.914 -0.040 0.000 2.789 54 V HA 0.558 4.678 4.120 0.000 0.000 0.311 54 V C -0.652 175.416 176.094 -0.043 0.000 1.073 54 V CA -0.678 61.603 62.300 -0.033 0.000 0.921 54 V CB 2.281 34.098 31.823 -0.011 0.000 1.009 54 V HN 0.632 nan 8.190 nan 0.000 0.426 55 I N 4.817 125.365 120.570 -0.036 0.000 2.382 55 I HA 0.380 4.550 4.170 0.000 0.000 0.286 55 I C -1.186 174.928 176.117 -0.005 0.000 1.002 55 I CA -0.628 60.660 61.300 -0.020 0.000 1.135 55 I CB 1.628 39.592 38.000 -0.060 0.000 1.288 55 I HN 0.256 nan 8.210 nan 0.000 0.448 56 L N 6.487 127.736 121.223 0.044 0.000 2.309 56 L HA 0.461 4.801 4.340 0.000 0.000 0.282 56 L C 0.038 176.933 176.870 0.042 0.000 1.036 56 L CA -0.310 54.495 54.840 -0.060 0.000 0.806 56 L CB 1.337 43.364 42.059 -0.052 0.000 1.220 56 L HN 0.586 nan 8.230 nan 0.000 0.429 57 E N 2.842 122.887 120.200 -0.258 0.000 2.222 57 E HA 0.614 4.964 4.350 0.000 0.000 0.267 57 E C -1.690 174.564 176.600 -0.576 0.000 0.884 57 E CA -0.372 55.926 56.400 -0.169 0.000 0.764 57 E CB 1.207 30.911 29.700 0.006 0.000 1.169 57 E HN 0.355 nan 8.360 nan 0.000 0.413 58 F N 2.674 122.515 119.950 -0.182 0.000 2.650 58 F HA 0.408 4.935 4.527 -0.000 0.000 0.320 58 F C -1.819 173.901 175.800 -0.133 0.000 1.091 58 F CA -2.099 55.829 58.000 -0.119 0.000 0.962 58 F CB 1.887 40.847 39.000 -0.067 0.000 1.363 58 F HN 0.357 nan 8.300 nan 0.000 0.482 59 P HA 0.060 nan 4.420 nan 0.000 0.245 59 P C -0.466 176.856 177.300 0.037 0.000 1.206 59 P CA 0.532 63.659 63.100 0.044 0.000 0.781 59 P CB 0.369 32.100 31.700 0.051 0.000 0.994 60 S N -2.236 113.505 115.700 0.068 0.000 2.547 60 S HA 0.365 4.835 4.470 0.000 0.000 0.270 60 S C 0.687 175.295 174.600 0.012 0.000 1.150 60 S CA -0.907 57.311 58.200 0.029 0.000 0.850 60 S CB 1.585 64.809 63.200 0.040 0.000 1.118 60 S HN -0.125 nan 8.310 nan 0.000 0.461 61 R N 0.708 121.202 120.500 -0.009 0.000 2.120 61 R HA -0.106 4.234 4.340 0.000 0.000 0.234 61 R C 1.313 177.611 176.300 -0.003 0.000 1.123 61 R CA 2.199 58.289 56.100 -0.017 0.000 0.975 61 R CB -0.372 29.919 30.300 -0.014 0.000 0.866 61 R HN 0.828 nan 8.270 nan 0.000 0.446 62 E N 0.502 120.710 120.200 0.014 0.000 2.047 62 E HA -0.162 4.188 4.350 0.000 0.000 0.191 62 E C 1.693 178.343 176.600 0.082 0.000 0.987 62 E CA 1.516 57.947 56.400 0.052 0.000 0.799 62 E CB -0.115 29.615 29.700 0.049 0.000 0.752 62 E HN 0.345 nan 8.360 nan 0.000 0.449 63 D N 0.419 120.865 120.400 0.078 0.000 2.116 63 D HA -0.208 4.432 4.640 0.000 0.000 0.193 63 D C 1.935 178.132 176.300 -0.173 0.000 0.998 63 D CA 1.640 55.720 54.000 0.133 0.000 0.836 63 D CB -0.262 40.681 40.800 0.238 0.000 0.951 63 D HN 0.212 nan 8.370 nan 0.000 0.449 64 A N 0.263 122.763 122.820 -0.533 0.000 1.877 64 A HA -0.222 4.098 4.320 0.000 0.000 0.216 64 A C 2.203 179.577 177.584 -0.350 0.000 1.186 64 A CA 1.388 52.738 52.037 -1.145 0.000 0.620 64 A CB -1.107 17.310 19.000 -0.971 0.000 0.822 64 A HN 0.353 nan 8.150 nan 0.000 0.443 65 Y N 1.352 121.528 120.300 -0.207 0.000 2.181 65 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 65 Y C 2.114 178.018 175.900 0.005 0.000 1.146 65 Y CA 2.187 60.263 58.100 -0.039 0.000 1.164 65 Y CB -0.152 38.284 38.460 -0.041 0.000 0.982 65 Y HN 0.331 nan 8.280 nan 0.000 0.515 66 N N -0.607 118.086 118.700 -0.013 0.000 2.331 66 N HA -0.178 4.562 4.740 0.000 0.000 0.180 66 N C 1.441 176.587 175.510 -0.608 0.000 1.019 66 N CA 1.245 54.209 53.050 -0.144 0.000 0.881 66 N CB -0.957 37.578 38.487 0.080 0.000 0.972 66 N HN 0.644 nan 8.380 nan 0.000 0.435 67 W N 1.310 121.995 121.300 -1.026 0.000 2.333 67 W HA -0.213 4.446 4.660 -0.000 0.000 0.316 67 W C 2.171 178.343 176.519 -0.579 0.000 1.215 67 W CA 1.165 57.840 57.345 -1.117 0.000 1.278 67 W CB -0.967 28.115 29.460 -0.630 0.000 1.154 67 W HN 0.087 nan 8.180 nan 0.000 0.486 68 Y N 0.191 119.969 120.300 -0.870 0.000 2.315 68 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 68 Y C 1.707 177.050 175.900 -0.928 0.000 1.154 68 Y CA 2.562 59.955 58.100 -1.178 0.000 1.229 68 Y CB -0.561 37.453 38.460 -0.743 0.000 0.980 68 Y HN 0.098 nan 8.280 nan 0.000 0.540 69 H N -1.491 117.246 119.070 -0.555 0.000 2.652 69 H HA 0.219 4.775 4.556 0.000 0.000 0.274 69 H C 0.872 176.030 175.328 -0.284 0.000 1.021 69 H CA 0.323 56.138 56.048 -0.389 0.000 1.187 69 H CB -0.029 29.530 29.762 -0.337 0.000 1.505 69 H HN 0.105 nan 8.280 nan 0.000 0.530 70 S N 0.763 116.320 115.700 -0.240 0.000 2.558 70 S HA -0.079 4.391 4.470 0.000 0.000 0.288 70 S C 1.442 176.007 174.600 -0.058 0.000 1.318 70 S CA -0.401 57.762 58.200 -0.062 0.000 1.056 70 S CB 1.119 64.339 63.200 0.033 0.000 0.853 70 S HN 0.269 nan 8.310 nan 0.000 0.505 71 E N 2.199 122.404 120.200 0.008 0.000 2.114 71 E HA -0.201 4.150 4.350 0.000 0.000 0.199 71 E C 2.118 178.697 176.600 -0.034 0.000 1.008 71 E CA 1.861 58.251 56.400 -0.017 0.000 0.810 71 E CB -0.282 29.425 29.700 0.012 0.000 0.739 71 E HN 0.900 nan 8.360 nan 0.000 0.456 72 E N 0.074 120.285 120.200 0.018 0.000 2.023 72 E HA -0.229 4.121 4.350 0.000 0.000 0.196 72 E C 2.236 178.819 176.600 -0.027 0.000 1.003 72 E CA 1.210 57.628 56.400 0.030 0.000 0.809 72 E CB -1.094 28.678 29.700 0.120 0.000 0.755 72 E HN 0.399 nan 8.360 nan 0.000 0.449 73 Y N 2.232 122.409 120.300 -0.206 0.000 2.181 73 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 73 Y C 2.523 178.198 175.900 -0.376 0.000 1.146 73 Y CA 1.880 59.772 58.100 -0.348 0.000 1.164 73 Y CB -0.086 37.902 38.460 -0.787 0.000 0.982 73 Y HN -0.051 nan 8.280 nan 0.000 0.515 74 Q N 0.114 119.704 119.800 -0.351 0.000 2.181 74 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 74 Q C 2.485 178.278 176.000 -0.344 0.000 0.980 74 Q CA 1.366 56.928 55.803 -0.402 0.000 0.862 74 Q CB -0.731 27.843 28.738 -0.272 0.000 0.905 74 Q HN 0.647 nan 8.270 nan 0.000 0.429 75 A N 0.672 123.344 122.820 -0.246 0.000 2.024 75 A HA -0.132 4.188 4.320 0.000 0.000 0.220 75 A C 2.008 179.471 177.584 -0.200 0.000 1.164 75 A CA 0.971 52.902 52.037 -0.177 0.000 0.643 75 A CB -0.509 18.426 19.000 -0.108 0.000 0.806 75 A HN 0.340 nan 8.150 nan 0.000 0.451 76 L N -0.858 120.180 121.223 -0.309 0.000 2.558 76 L HA 0.097 4.437 4.340 0.000 0.000 0.225 76 L C 1.966 178.681 176.870 -0.258 0.000 1.128 76 L CA 0.077 54.783 54.840 -0.223 0.000 0.868 76 L CB -0.286 41.651 42.059 -0.202 0.000 1.006 76 L HN 0.364 nan 8.230 nan 0.000 0.454 77 I N -0.099 120.245 120.570 -0.377 0.000 2.286 77 I HA -0.233 3.937 4.170 0.000 0.000 0.245 77 I C 2.713 178.692 176.117 -0.230 0.000 1.104 77 I CA 1.387 62.469 61.300 -0.362 0.000 1.397 77 I CB -0.073 37.698 38.000 -0.383 0.000 1.072 77 I HN 0.339 nan 8.210 nan 0.000 0.417 78 S N -0.135 115.464 115.700 -0.169 0.000 2.382 78 S HA -0.176 4.294 4.470 0.000 0.000 0.228 78 S C 1.931 176.471 174.600 -0.100 0.000 1.027 78 S CA 1.800 59.931 58.200 -0.115 0.000 0.991 78 S CB -0.930 62.218 63.200 -0.086 0.000 0.823 78 S HN 0.360 nan 8.310 nan 0.000 0.469 79 T N 2.191 116.690 114.554 -0.092 0.000 2.737 79 T HA -0.012 4.338 4.350 0.000 0.000 0.265 79 T C 1.899 176.535 174.700 -0.107 0.000 1.038 79 T CA 1.278 63.347 62.100 -0.050 0.000 1.144 79 T CB -0.341 68.539 68.868 0.020 0.000 0.866 79 T HN 0.484 nan 8.240 nan 0.000 0.434 80 R N 1.069 121.416 120.500 -0.254 0.000 2.103 80 R HA -0.166 4.174 4.340 0.000 0.000 0.242 80 R C 1.508 177.612 176.300 -0.326 0.000 1.142 80 R CA 1.999 57.730 56.100 -0.614 0.000 0.960 80 R CB -0.301 29.384 30.300 -1.024 0.000 0.858 80 R HN 0.254 nan 8.270 nan 0.000 0.439 81 D N 0.191 120.465 120.400 -0.210 0.000 2.277 81 D HA -0.048 4.592 4.640 0.000 0.000 0.208 81 D C 1.883 178.141 176.300 -0.071 0.000 0.962 81 D CA 0.605 54.535 54.000 -0.117 0.000 0.865 81 D CB 0.080 40.823 40.800 -0.095 0.000 0.939 81 D HN 0.286 nan 8.370 nan 0.000 0.510 82 L N 0.397 121.579 121.223 -0.068 0.000 2.023 82 L HA 0.093 4.433 4.340 0.000 0.000 0.205 82 L C 1.772 178.627 176.870 -0.026 0.000 1.073 82 L CA 0.704 55.522 54.840 -0.037 0.000 0.745 82 L CB -0.912 41.130 42.059 -0.028 0.000 0.900 82 L HN -0.006 nan 8.230 nan 0.000 0.435 86 S N 0.772 116.572 115.700 0.165 0.000 2.656 86 S HA 0.827 5.297 4.470 0.000 0.000 0.273 86 S C -1.580 173.044 174.600 0.040 0.000 1.168 86 S CA -0.944 57.266 58.200 0.017 0.000 0.817 86 S CB 2.462 65.735 63.200 0.122 0.000 1.146 86 S HN 0.434 nan 8.310 nan 0.000 0.475 87 Q N 0.082 119.819 119.800 -0.106 0.000 2.305 87 Q HA 0.658 4.999 4.340 0.000 0.000 0.271 87 Q C -1.980 174.047 176.000 0.045 0.000 1.046 87 Q CA -0.751 55.083 55.803 0.052 0.000 0.798 87 Q CB 1.346 30.077 28.738 -0.012 0.000 1.286 87 Q HN 0.637 nan 8.270 nan 0.000 0.435 88 F N 1.758 121.709 119.950 0.001 0.000 2.426 88 F HA 0.376 4.903 4.527 -0.000 0.000 0.348 88 F C -0.260 175.524 175.800 -0.027 0.000 1.124 88 F CA -0.786 57.218 58.000 0.005 0.000 1.008 88 F CB 2.228 41.217 39.000 -0.019 0.000 1.139 88 F HN 0.504 nan 8.300 nan 0.000 0.452 89 Q N 3.731 123.611 119.800 0.133 0.000 2.322 89 Q HA 0.458 4.798 4.340 0.000 0.000 0.265 89 Q C -0.885 175.184 176.000 0.115 0.000 0.985 89 Q CA -0.377 55.486 55.803 0.099 0.000 0.849 89 Q CB 2.501 31.287 28.738 0.079 0.000 1.274 89 Q HN 0.611 nan 8.270 nan 0.000 0.449 90 L N 5.362 126.641 121.223 0.095 0.000 2.275 90 L HA 0.627 4.967 4.340 0.000 0.000 0.288 90 L C -0.941 175.991 176.870 0.104 0.000 1.046 90 L CA -0.610 54.295 54.840 0.108 0.000 0.805 90 L CB 0.438 42.553 42.059 0.093 0.000 1.193 90 L HN 0.780 nan 8.230 nan 0.000 0.426 91 I N 1.736 122.386 120.570 0.134 0.000 2.865 91 I HA 0.991 5.161 4.170 0.000 0.000 0.302 91 I C -0.177 176.026 176.117 0.143 0.000 1.140 91 I CA -0.465 60.910 61.300 0.125 0.000 1.021 91 I CB 2.264 40.340 38.000 0.126 0.000 1.233 91 I HN 0.679 nan 8.210 nan 0.000 0.427 92 G N 0.000 108.861 108.800 0.101 0.000 5.446 92 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 92 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 92 G CA 0.000 45.145 45.100 0.075 0.000 0.502 92 G HN 0.000 nan 8.290 nan 0.000 0.925