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 1osc_1_F DATA FIRST_RESID 3 DATA SEQUENCE GSGYVPGSVS AAFVTCPNEK VAKEIARAVV EKRLAACVNL IPQITSIYEW DATA SEQUENCE KGKIEEDSEV LMMIKTQSSL VPALTEFVRS VHPYXVAEVI ALPVEQGNPP DATA SEQUENCE YLHWVHQVTE SV 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 3 G C 0.000 174.855 174.900 -0.075 0.000 0.946 3 G CA 0.000 45.035 45.100 -0.108 0.000 0.502 4 S N 0.350 115.987 115.700 -0.105 0.000 2.392 4 S HA 0.270 4.740 4.470 0.000 0.000 0.232 4 S C 1.353 175.955 174.600 0.003 0.000 1.041 4 S CA 2.412 60.582 58.200 -0.050 0.000 1.026 4 S CB -0.646 62.548 63.200 -0.010 0.000 0.845 4 S HN 2.152 nan 8.310 nan 0.000 0.465 5 G N 0.370 109.196 108.800 0.044 0.000 3.402 5 G HA2 -0.225 3.735 3.960 0.000 0.000 0.686 5 G HA3 -0.225 3.735 3.960 0.000 0.000 0.686 5 G C -0.718 174.256 174.900 0.124 0.000 0.983 5 G CA -0.448 44.696 45.100 0.073 0.000 0.821 5 G HN 0.358 nan 8.290 nan 0.000 0.500 6 Y N 3.386 123.702 120.300 0.026 0.000 2.465 6 Y HA 0.443 4.993 4.550 0.000 0.000 0.331 6 Y C 0.796 176.713 175.900 0.028 0.000 1.102 6 Y CA -0.506 57.616 58.100 0.037 0.000 1.358 6 Y CB 1.055 39.547 38.460 0.054 0.000 1.213 6 Y HN 0.620 nan 8.280 nan 0.000 0.525 7 V N 10.176 129.733 119.914 -0.596 0.000 2.427 7 V HA 0.179 4.299 4.120 0.000 0.000 0.268 7 V C -2.031 173.491 176.094 -0.954 0.000 1.046 7 V CA -1.850 60.117 62.300 -0.555 0.000 0.970 7 V CB 0.464 32.117 31.823 -0.284 0.000 1.001 7 V HN 0.742 nan 8.190 nan 0.000 0.476 8 P HA 0.161 nan 4.420 nan 0.000 0.261 8 P C 0.963 178.143 177.300 -0.199 0.000 1.183 8 P CA 1.399 64.318 63.100 -0.301 0.000 0.761 8 P CB 0.486 32.135 31.700 -0.084 0.000 0.785 9 G N 2.557 111.318 108.800 -0.065 0.000 2.175 9 G HA2 -0.289 3.672 3.960 0.000 0.000 0.244 9 G HA3 -0.289 3.672 3.960 0.000 0.000 0.244 9 G C 1.098 176.013 174.900 0.026 0.000 0.982 9 G CA 0.436 45.553 45.100 0.028 0.000 0.641 9 G HN 0.577 nan 8.290 nan 0.000 0.527 10 S N -1.220 114.457 115.700 -0.038 0.000 2.527 10 S HA 0.506 4.976 4.470 0.000 0.000 0.222 10 S C 0.852 175.530 174.600 0.130 0.000 0.985 10 S CA 0.856 59.065 58.200 0.014 0.000 0.921 10 S CB 0.602 63.765 63.200 -0.063 0.000 0.772 10 S HN 0.905 nan 8.310 nan 0.000 0.529 11 V N 1.130 121.192 119.914 0.247 0.000 2.715 11 V HA 0.683 4.803 4.120 0.000 0.000 0.310 11 V C -0.229 175.954 176.094 0.149 0.000 1.054 11 V CA -0.592 61.822 62.300 0.190 0.000 0.928 11 V CB 1.937 33.887 31.823 0.211 0.000 1.007 11 V HN 0.318 nan 8.190 nan 0.000 0.437 12 S N 1.445 117.198 115.700 0.088 0.000 2.569 12 S HA 0.797 5.267 4.470 0.000 0.000 0.280 12 S C -0.472 174.150 174.600 0.038 0.000 1.111 12 S CA -0.434 57.810 58.200 0.072 0.000 0.887 12 S CB 1.908 65.141 63.200 0.056 0.000 1.095 12 S HN 1.064 nan 8.310 nan 0.000 0.476 13 A N 1.684 124.519 122.820 0.025 0.000 2.280 13 A HA 0.776 5.096 4.320 0.000 0.000 0.320 13 A C 0.081 177.596 177.584 -0.114 0.000 1.366 13 A CA -0.530 51.459 52.037 -0.080 0.000 0.938 13 A CB -0.035 18.916 19.000 -0.082 0.000 1.157 13 A HN 0.959 nan 8.150 nan 0.000 0.536 14 A N 2.047 124.778 122.820 -0.147 0.000 2.282 14 A HA 0.872 5.192 4.320 0.000 0.000 0.319 14 A C -0.897 176.547 177.584 -0.233 0.000 1.121 14 A CA -0.319 51.681 52.037 -0.062 0.000 0.836 14 A CB 0.415 19.412 19.000 -0.005 0.000 1.146 14 A HN 0.712 nan 8.150 nan 0.000 0.494 15 F N 0.413 120.390 119.950 0.045 0.000 2.539 15 F HA 0.536 5.063 4.527 0.000 0.000 0.318 15 F C -0.276 175.550 175.800 0.045 0.000 1.135 15 F CA -0.445 57.582 58.000 0.045 0.000 0.915 15 F CB 2.531 41.555 39.000 0.040 0.000 1.176 15 F HN 0.318 nan 8.300 nan 0.000 0.440 16 V N 1.734 121.775 119.914 0.211 0.000 2.735 16 V HA 0.560 4.680 4.120 0.000 0.000 0.310 16 V C -0.396 175.793 176.094 0.158 0.000 1.061 16 V CA -0.721 61.673 62.300 0.156 0.000 0.913 16 V CB 2.165 34.053 31.823 0.108 0.000 1.005 16 V HN 0.718 nan 8.190 nan 0.000 0.428 17 T N 3.059 117.696 114.554 0.139 0.000 2.779 17 T HA 0.470 4.820 4.350 0.000 0.000 0.280 17 T C -0.639 174.136 174.700 0.125 0.000 0.987 17 T CA -0.066 62.100 62.100 0.109 0.000 0.966 17 T CB 0.733 69.637 68.868 0.060 0.000 0.933 17 T HN 0.802 nan 8.240 nan 0.000 0.442 18 C N 5.763 125.135 119.300 0.120 0.000 2.529 18 C HA 0.510 4.970 4.460 0.000 0.000 0.329 18 C C -1.170 173.857 174.990 0.061 0.000 1.194 18 C CA -1.722 57.378 59.018 0.138 0.000 1.779 18 C CB 1.950 29.787 27.740 0.161 0.000 2.322 18 C HN 0.662 nan 8.230 nan 0.000 0.500 19 P HA -0.048 nan 4.420 nan 0.000 0.216 19 P C -0.298 177.007 177.300 0.009 0.000 1.153 19 P CA 1.589 64.677 63.100 -0.020 0.000 0.848 19 P CB 0.106 31.761 31.700 -0.074 0.000 0.787 20 N N -2.518 116.204 118.700 0.037 0.000 3.039 20 N HA 0.044 4.784 4.740 0.000 0.000 0.257 20 N C 0.513 176.050 175.510 0.046 0.000 1.497 20 N CA -0.724 52.346 53.050 0.033 0.000 0.861 20 N CB 0.182 38.680 38.487 0.019 0.000 1.479 20 N HN -0.097 nan 8.380 nan 0.000 0.547 21 E N -0.247 119.976 120.200 0.038 0.000 2.106 21 E HA -0.082 4.268 4.350 0.000 0.000 0.192 21 E C 0.761 177.386 176.600 0.041 0.000 0.984 21 E CA 0.785 57.209 56.400 0.040 0.000 0.806 21 E CB -0.066 29.655 29.700 0.034 0.000 0.750 21 E HN 0.352 nan 8.360 nan 0.000 0.458 22 K N 1.053 121.474 120.400 0.036 0.000 2.034 22 K HA -0.169 4.152 4.320 0.000 0.000 0.214 22 K C 2.443 179.069 176.600 0.044 0.000 1.051 22 K CA 1.647 57.956 56.287 0.035 0.000 0.931 22 K CB -1.217 31.301 32.500 0.031 0.000 0.715 22 K HN 0.349 nan 8.250 nan 0.000 0.446 23 V N -0.408 119.539 119.914 0.055 0.000 2.548 23 V HA -0.007 4.113 4.120 0.000 0.000 0.249 23 V C 2.053 178.187 176.094 0.066 0.000 1.055 23 V CA 1.898 64.239 62.300 0.068 0.000 1.065 23 V CB -0.543 31.343 31.823 0.105 0.000 0.681 23 V HN 0.191 nan 8.190 nan 0.000 0.462 24 A N 0.623 123.486 122.820 0.071 0.000 1.898 24 A HA -0.126 4.194 4.320 0.000 0.000 0.216 24 A C 2.253 179.869 177.584 0.054 0.000 1.181 24 A CA 1.903 53.981 52.037 0.068 0.000 0.620 24 A CB -0.541 18.502 19.000 0.072 0.000 0.819 24 A HN 0.641 nan 8.150 nan 0.000 0.442 25 K N -0.328 120.101 120.400 0.048 0.000 2.148 25 K HA -0.123 4.197 4.320 0.000 0.000 0.204 25 K C 1.927 178.555 176.600 0.045 0.000 1.050 25 K CA 1.412 57.726 56.287 0.044 0.000 0.942 25 K CB -0.105 32.418 32.500 0.038 0.000 0.724 25 K HN 0.601 nan 8.250 nan 0.000 0.446 26 E N 0.885 121.112 120.200 0.045 0.000 2.072 26 E HA -0.105 4.245 4.350 0.000 0.000 0.190 26 E C 2.008 178.648 176.600 0.066 0.000 0.982 26 E CA 0.763 57.192 56.400 0.048 0.000 0.803 26 E CB 0.012 29.737 29.700 0.042 0.000 0.755 26 E HN 0.241 nan 8.360 nan 0.000 0.453 27 I N 0.962 121.564 120.570 0.052 0.000 2.208 27 I HA -0.278 3.892 4.170 0.000 0.000 0.245 27 I C 2.514 178.706 176.117 0.123 0.000 1.097 27 I CA 1.004 62.351 61.300 0.077 0.000 1.363 27 I CB -0.324 37.655 38.000 -0.034 0.000 1.051 27 I HN 0.095 nan 8.210 nan 0.000 0.413 28 A N 0.966 123.831 122.820 0.076 0.000 1.898 28 A HA -0.161 4.159 4.320 0.000 0.000 0.216 28 A C 2.402 180.018 177.584 0.053 0.000 1.181 28 A CA 1.246 53.322 52.037 0.063 0.000 0.620 28 A CB -0.475 18.555 19.000 0.051 0.000 0.819 28 A HN 0.304 nan 8.150 nan 0.000 0.442 29 R N -0.319 120.210 120.500 0.049 0.000 2.073 29 R HA -0.085 4.255 4.340 0.000 0.000 0.234 29 R C 2.512 178.826 176.300 0.022 0.000 1.134 29 R CA 1.294 57.414 56.100 0.033 0.000 0.952 29 R CB -0.558 29.761 30.300 0.032 0.000 0.850 29 R HN 0.488 nan 8.270 nan 0.000 0.433 30 A N 1.147 124.002 122.820 0.059 0.000 1.908 30 A HA -0.176 4.144 4.320 0.000 0.000 0.218 30 A C 2.420 179.944 177.584 -0.101 0.000 1.181 30 A CA 2.064 54.115 52.037 0.024 0.000 0.627 30 A CB -0.869 18.264 19.000 0.223 0.000 0.818 30 A HN 0.290 nan 8.150 nan 0.000 0.445 31 V N -1.076 118.836 119.914 -0.003 0.000 2.548 31 V HA -0.145 3.975 4.120 0.000 0.000 0.249 31 V C 2.341 178.369 176.094 -0.110 0.000 1.055 31 V CA 1.954 64.198 62.300 -0.094 0.000 1.065 31 V CB -1.355 30.492 31.823 0.041 0.000 0.681 31 V HN 0.682 nan 8.190 nan 0.000 0.462 32 V N 0.899 120.777 119.914 -0.060 0.000 2.591 32 V HA -0.081 4.039 4.120 0.000 0.000 0.249 32 V C 2.530 178.573 176.094 -0.085 0.000 1.053 32 V CA 1.833 64.093 62.300 -0.065 0.000 1.068 32 V CB -0.945 30.869 31.823 -0.016 0.000 0.689 32 V HN 0.768 nan 8.190 nan 0.000 0.462 33 E N 0.995 121.148 120.200 -0.080 0.000 2.358 33 E HA -0.142 4.208 4.350 0.000 0.000 0.195 33 E C 1.722 178.245 176.600 -0.129 0.000 1.010 33 E CA 0.833 57.181 56.400 -0.086 0.000 0.856 33 E CB -0.327 29.337 29.700 -0.059 0.000 0.795 33 E HN 0.631 nan 8.360 nan 0.000 0.504 34 K N 0.698 120.987 120.400 -0.185 0.000 2.458 34 K HA 0.170 4.490 4.320 0.000 0.000 0.194 34 K C 0.003 176.486 176.600 -0.197 0.000 1.024 34 K CA -0.094 56.060 56.287 -0.223 0.000 1.108 34 K CB 0.154 32.439 32.500 -0.358 0.000 0.846 34 K HN 0.049 nan 8.250 nan 0.000 0.518 35 R N -0.164 120.232 120.500 -0.173 0.000 3.875 35 R HA -0.196 4.144 4.340 0.000 0.000 0.321 35 R C 0.773 176.962 176.300 -0.184 0.000 1.196 35 R CA 0.341 56.334 56.100 -0.179 0.000 0.868 35 R CB -2.343 27.854 30.300 -0.172 0.000 1.333 35 R HN 0.253 nan 8.270 nan 0.000 0.522 36 L N -0.553 120.563 121.223 -0.177 0.000 2.341 36 L HA 0.152 4.492 4.340 0.000 0.000 0.214 36 L C 1.063 177.860 176.870 -0.123 0.000 1.115 36 L CA 1.039 55.790 54.840 -0.150 0.000 0.820 36 L CB 0.150 42.116 42.059 -0.156 0.000 0.944 36 L HN 0.369 nan 8.230 nan 0.000 0.452 37 A N -1.807 120.937 122.820 -0.128 0.000 2.572 37 A HA 0.700 5.020 4.320 0.000 0.000 0.295 37 A C 0.283 177.771 177.584 -0.161 0.000 1.072 37 A CA 0.062 52.030 52.037 -0.116 0.000 0.691 37 A CB 1.200 20.165 19.000 -0.059 0.000 1.291 37 A HN -0.019 nan 8.150 nan 0.000 0.404 38 A N -0.488 122.213 122.820 -0.198 0.000 2.021 38 A HA 0.439 4.759 4.320 0.000 0.000 0.216 38 A C 0.874 178.433 177.584 -0.043 0.000 1.163 38 A CA 1.222 53.069 52.037 -0.317 0.000 0.676 38 A CB -0.611 18.058 19.000 -0.552 0.000 0.818 38 A HN 2.182 nan 8.150 nan 0.000 0.453 39 C N -1.845 117.484 119.300 0.048 0.000 3.279 39 C HA 0.540 5.000 4.460 0.000 0.000 0.386 39 C C -2.004 173.040 174.990 0.089 0.000 1.081 39 C CA -0.533 58.583 59.018 0.163 0.000 1.192 39 C CB 0.800 28.756 27.740 0.361 0.000 1.552 39 C HN 0.352 nan 8.230 nan 0.000 0.559 40 V N 6.052 126.013 119.914 0.078 0.000 2.612 40 V HA 0.534 4.654 4.120 0.000 0.000 0.301 40 V C -0.940 175.179 176.094 0.041 0.000 1.059 40 V CA -0.452 61.872 62.300 0.041 0.000 0.886 40 V CB 2.042 33.886 31.823 0.037 0.000 1.007 40 V HN 0.842 nan 8.190 nan 0.000 0.426 41 N N 4.124 122.837 118.700 0.022 0.000 2.424 41 N HA 0.562 5.302 4.740 0.000 0.000 0.271 41 N C -1.071 174.462 175.510 0.037 0.000 0.985 41 N CA -0.513 52.555 53.050 0.029 0.000 0.921 41 N CB 2.225 40.724 38.487 0.021 0.000 1.149 41 N HN 0.372 nan 8.380 nan 0.000 0.492 42 L N 2.997 124.246 121.223 0.043 0.000 2.275 42 L HA 0.493 4.833 4.340 0.000 0.000 0.288 42 L C 0.168 177.071 176.870 0.055 0.000 1.046 42 L CA -0.265 54.606 54.840 0.052 0.000 0.805 42 L CB 0.645 42.733 42.059 0.047 0.000 1.193 42 L HN 0.414 nan 8.230 nan 0.000 0.426 43 I N 6.608 127.219 120.570 0.069 0.000 2.359 43 I HA 0.337 4.507 4.170 0.000 0.000 0.284 43 I C -2.068 174.084 176.117 0.059 0.000 1.018 43 I CA -1.635 59.705 61.300 0.067 0.000 1.173 43 I CB 1.578 39.630 38.000 0.088 0.000 1.326 43 I HN 0.438 nan 8.210 nan 0.000 0.462 44 P HA 0.157 nan 4.420 nan 0.000 0.278 44 P C -0.693 176.628 177.300 0.035 0.000 1.258 44 P CA -0.044 63.079 63.100 0.039 0.000 0.811 44 P CB 1.033 32.752 31.700 0.031 0.000 1.063 45 Q N -1.400 118.419 119.800 0.031 0.000 2.501 45 Q HA -0.163 4.177 4.340 0.000 0.000 0.275 45 Q C 0.322 176.338 176.000 0.027 0.000 1.074 45 Q CA 0.614 56.432 55.803 0.025 0.000 0.974 45 Q CB -2.389 26.362 28.738 0.022 0.000 1.307 45 Q HN 0.661 nan 8.270 nan 0.000 0.513 46 I N -2.569 118.021 120.570 0.033 0.000 2.713 46 I HA 0.525 4.695 4.170 0.000 0.000 0.300 46 I C 0.165 176.301 176.117 0.031 0.000 1.009 46 I CA -0.271 61.048 61.300 0.032 0.000 1.305 46 I CB 1.619 39.642 38.000 0.039 0.000 1.430 46 I HN -0.119 nan 8.210 nan 0.000 0.546 47 T N 3.989 118.561 114.554 0.030 0.000 2.771 47 T HA 0.422 4.772 4.350 0.000 0.000 0.281 47 T C -0.261 174.470 174.700 0.051 0.000 0.982 47 T CA -0.506 61.614 62.100 0.035 0.000 0.978 47 T CB 1.118 70.000 68.868 0.023 0.000 0.930 47 T HN 0.703 nan 8.240 nan 0.000 0.447 48 S N 2.816 118.565 115.700 0.083 0.000 2.509 48 S HA 0.701 5.171 4.470 0.000 0.000 0.297 48 S C -0.427 174.283 174.600 0.184 0.000 1.118 48 S CA -0.719 57.564 58.200 0.138 0.000 1.074 48 S CB 0.868 64.163 63.200 0.158 0.000 1.038 48 S HN 0.551 nan 8.310 nan 0.000 0.498 49 I N 3.325 124.014 120.570 0.198 0.000 2.512 49 I HA 0.492 4.662 4.170 0.000 0.000 0.287 49 I C -1.189 175.052 176.117 0.207 0.000 1.069 49 I CA -0.474 60.881 61.300 0.091 0.000 1.056 49 I CB 1.247 39.267 38.000 0.033 0.000 1.229 49 I HN 0.786 nan 8.210 nan 0.000 0.429 50 Y N 3.291 123.611 120.300 0.033 0.000 2.705 50 Y HA 0.618 5.168 4.550 0.000 0.000 0.332 50 Y C -0.944 175.002 175.900 0.078 0.000 1.221 50 Y CA -1.384 56.747 58.100 0.052 0.000 1.059 50 Y CB 0.745 39.244 38.460 0.065 0.000 1.298 50 Y HN 0.279 nan 8.280 nan 0.000 0.459 51 E N 0.600 120.905 120.200 0.175 0.000 2.301 51 E HA 0.243 4.593 4.350 0.000 0.000 0.275 51 E C -1.860 174.950 176.600 0.349 0.000 1.030 51 E CA -0.054 56.424 56.400 0.131 0.000 0.852 51 E CB 1.724 31.480 29.700 0.093 0.000 1.060 51 E HN 0.797 nan 8.360 nan 0.000 0.401 52 W N 1.514 122.822 121.300 0.013 0.000 3.953 52 W HA 0.128 4.788 4.660 0.000 0.000 0.286 52 W C -0.198 176.327 176.519 0.009 0.000 1.256 52 W CA -0.468 56.909 57.345 0.053 0.000 1.244 52 W CB 1.061 30.600 29.460 0.132 0.000 1.262 52 W HN 0.214 nan 8.180 nan 0.000 0.522 53 K N 3.015 123.409 120.400 -0.011 0.000 3.129 53 K HA 0.385 4.705 4.320 0.000 0.000 0.241 53 K C 0.584 177.070 176.600 -0.191 0.000 1.239 53 K CA 0.584 56.594 56.287 -0.460 0.000 1.239 53 K CB 0.289 32.128 32.500 -1.102 0.000 1.347 53 K HN 0.787 nan 8.250 nan 0.000 0.435 54 G N 0.762 109.529 108.800 -0.055 0.000 4.258 54 G HA2 -0.098 3.862 3.960 0.000 0.000 0.208 54 G HA3 -0.098 3.862 3.960 0.000 0.000 0.208 54 G C -0.480 174.416 174.900 -0.006 0.000 0.777 54 G CA -0.553 44.525 45.100 -0.036 0.000 0.836 54 G HN 0.263 nan 8.290 nan 0.000 0.499 55 K N 1.368 121.782 120.400 0.023 0.000 2.130 55 K HA 0.737 5.057 4.320 0.000 0.000 0.268 55 K C -0.259 176.328 176.600 -0.021 0.000 0.983 55 K CA -0.954 55.337 56.287 0.006 0.000 0.893 55 K CB 1.981 34.489 32.500 0.013 0.000 1.066 55 K HN -0.087 nan 8.250 nan 0.000 0.450 56 I N 2.247 122.785 120.570 -0.054 0.000 2.471 56 I HA 0.151 4.322 4.170 0.000 0.000 0.286 56 I C 0.449 176.460 176.117 -0.176 0.000 1.079 56 I CA 0.170 61.403 61.300 -0.110 0.000 1.398 56 I CB 0.030 37.984 38.000 -0.077 0.000 1.403 56 I HN 0.798 nan 8.210 nan 0.000 0.530 57 E N 4.838 124.821 120.200 -0.363 0.000 2.299 57 E HA 0.571 4.921 4.350 0.000 0.000 0.260 57 E C -1.013 175.353 176.600 -0.391 0.000 0.944 57 E CA -0.697 55.483 56.400 -0.366 0.000 0.815 57 E CB 2.003 31.506 29.700 -0.329 0.000 1.252 57 E HN 0.528 nan 8.360 nan 0.000 0.418 58 E N 0.971 121.053 120.200 -0.196 0.000 2.278 58 E HA 0.314 4.664 4.350 0.000 0.000 0.272 58 E C -1.763 174.826 176.600 -0.017 0.000 0.890 58 E CA -0.429 55.923 56.400 -0.079 0.000 0.770 58 E CB 2.068 31.736 29.700 -0.053 0.000 1.212 58 E HN 0.323 nan 8.360 nan 0.000 0.415 59 D N 0.359 120.789 120.400 0.050 0.000 2.547 59 D HA 0.280 4.920 4.640 0.000 0.000 0.231 59 D C -1.109 175.214 176.300 0.040 0.000 1.099 59 D CA -0.394 53.636 54.000 0.049 0.000 0.901 59 D CB 1.976 42.833 40.800 0.095 0.000 1.478 59 D HN 0.184 nan 8.370 nan 0.000 0.471 60 S N 0.817 116.528 115.700 0.018 0.000 2.562 60 S HA 0.482 4.953 4.470 0.000 0.000 0.275 60 S C -0.602 174.007 174.600 0.015 0.000 1.281 60 S CA -0.151 58.059 58.200 0.016 0.000 1.045 60 S CB 0.583 63.787 63.200 0.007 0.000 0.962 60 S HN 0.407 nan 8.310 nan 0.000 0.503 61 E N 1.334 121.548 120.200 0.023 0.000 2.454 61 E HA 0.576 4.926 4.350 0.000 0.000 0.279 61 E C -1.777 174.844 176.600 0.036 0.000 1.029 61 E CA -0.843 55.572 56.400 0.025 0.000 0.831 61 E CB 1.984 31.701 29.700 0.027 0.000 1.405 61 E HN 0.438 nan 8.360 nan 0.000 0.463 62 V N 1.743 121.685 119.914 0.048 0.000 2.604 62 V HA 0.423 4.543 4.120 0.000 0.000 0.305 62 V C -1.086 175.057 176.094 0.081 0.000 1.043 62 V CA -0.803 61.534 62.300 0.061 0.000 0.888 62 V CB 1.686 33.545 31.823 0.060 0.000 0.995 62 V HN 0.434 nan 8.190 nan 0.000 0.429 63 L N 5.638 126.917 121.223 0.094 0.000 2.307 63 L HA 0.675 5.015 4.340 0.000 0.000 0.284 63 L C -0.370 176.583 176.870 0.139 0.000 1.023 63 L CA -0.104 54.816 54.840 0.134 0.000 0.810 63 L CB 1.458 43.610 42.059 0.154 0.000 1.231 63 L HN 0.621 nan 8.230 nan 0.000 0.423 64 M N 6.152 125.840 119.600 0.147 0.000 2.227 64 M HA 0.424 4.904 4.480 0.000 0.000 0.335 64 M C -0.693 175.634 176.300 0.045 0.000 1.053 64 M CA -0.343 55.012 55.300 0.091 0.000 0.973 64 M CB 1.866 34.508 32.600 0.071 0.000 1.623 64 M HN 0.592 nan 8.290 nan 0.000 0.434 65 M N 4.865 124.431 119.600 -0.058 0.000 2.129 65 M HA 0.561 5.041 4.480 0.000 0.000 0.348 65 M C -1.606 174.558 176.300 -0.226 0.000 1.116 65 M CA -0.299 54.786 55.300 -0.357 0.000 1.022 65 M CB 0.771 33.179 32.600 -0.319 0.000 1.599 65 M HN 0.683 nan 8.290 nan 0.000 0.449 66 I N 4.777 125.196 120.570 -0.251 0.000 2.447 66 I HA 0.353 4.523 4.170 0.000 0.000 0.287 66 I C -0.842 175.222 176.117 -0.089 0.000 1.023 66 I CA -0.997 60.242 61.300 -0.102 0.000 1.083 66 I CB 1.888 39.853 38.000 -0.058 0.000 1.245 66 I HN 0.497 nan 8.210 nan 0.000 0.434 67 K N 3.682 124.070 120.400 -0.020 0.000 2.227 67 K HA 0.673 4.993 4.320 0.000 0.000 0.280 67 K C -0.326 176.258 176.600 -0.027 0.000 1.041 67 K CA -0.206 56.088 56.287 0.012 0.000 0.905 67 K CB 1.506 34.078 32.500 0.121 0.000 1.068 67 K HN 0.583 nan 8.250 nan 0.000 0.470 68 T N 1.005 115.539 114.554 -0.034 0.000 2.739 68 T HA 0.248 4.598 4.350 0.000 0.000 0.303 68 T C -1.314 173.360 174.700 -0.043 0.000 1.389 68 T CA -0.729 61.330 62.100 -0.068 0.000 1.001 68 T CB 0.829 69.654 68.868 -0.071 0.000 1.436 68 T HN 0.529 nan 8.240 nan 0.000 0.500 69 Q N 1.029 120.786 119.800 -0.073 0.000 2.352 69 Q HA 0.264 4.604 4.340 0.000 0.000 0.260 69 Q C 1.001 176.993 176.000 -0.013 0.000 0.976 69 Q CA -0.110 55.671 55.803 -0.036 0.000 0.881 69 Q CB 0.932 29.614 28.738 -0.093 0.000 1.235 69 Q HN 0.686 nan 8.270 nan 0.000 0.419 70 S N 0.790 116.501 115.700 0.019 0.000 2.399 70 S HA -0.165 4.305 4.470 0.000 0.000 0.231 70 S C 1.857 176.458 174.600 0.002 0.000 1.022 70 S CA 0.996 59.208 58.200 0.019 0.000 0.983 70 S CB -0.061 63.158 63.200 0.033 0.000 0.803 70 S HN 0.610 nan 8.310 nan 0.000 0.480 71 S N 1.146 116.841 115.700 -0.008 0.000 2.389 71 S HA -0.108 4.362 4.470 0.000 0.000 0.231 71 S C 1.507 176.089 174.600 -0.030 0.000 1.052 71 S CA 1.154 59.341 58.200 -0.021 0.000 1.053 71 S CB -0.329 62.846 63.200 -0.041 0.000 0.886 71 S HN 0.436 nan 8.310 nan 0.000 0.456 72 L N 0.592 121.790 121.223 -0.042 0.000 2.558 72 L HA 0.081 4.421 4.340 0.000 0.000 0.225 72 L C 1.914 178.769 176.870 -0.025 0.000 1.128 72 L CA 0.027 54.838 54.840 -0.048 0.000 0.868 72 L CB -0.131 41.882 42.059 -0.077 0.000 1.006 72 L HN 0.187 nan 8.230 nan 0.000 0.454 73 V N 0.989 120.897 119.914 -0.010 0.000 2.287 73 V HA -0.184 3.936 4.120 0.000 0.000 0.248 73 V C -0.121 175.980 176.094 0.012 0.000 1.053 73 V CA 2.031 64.335 62.300 0.006 0.000 1.027 73 V CB -1.389 30.444 31.823 0.016 0.000 0.646 73 V HN 0.361 nan 8.190 nan 0.000 0.447 74 P HA -0.208 nan 4.420 nan 0.000 0.215 74 P C 1.696 179.004 177.300 0.014 0.000 1.157 74 P CA 2.177 65.284 63.100 0.010 0.000 0.874 74 P CB -0.169 31.534 31.700 0.005 0.000 0.790 75 A N -0.560 122.262 122.820 0.003 0.000 1.902 75 A HA -0.174 4.146 4.320 0.000 0.000 0.217 75 A C 2.243 179.852 177.584 0.042 0.000 1.181 75 A CA 1.295 53.337 52.037 0.007 0.000 0.623 75 A CB -1.667 17.316 19.000 -0.028 0.000 0.818 75 A HN 0.140 nan 8.150 nan 0.000 0.443 76 L N -0.423 120.821 121.223 0.035 0.000 2.046 76 L HA -0.167 4.174 4.340 0.000 0.000 0.208 76 L C 2.577 179.507 176.870 0.100 0.000 1.077 76 L CA 2.278 57.165 54.840 0.079 0.000 0.747 76 L CB -0.720 41.363 42.059 0.040 0.000 0.896 76 L HN 0.437 nan 8.230 nan 0.000 0.432 77 T N -0.829 113.759 114.554 0.056 0.000 2.639 77 T HA -0.234 4.116 4.350 0.000 0.000 0.261 77 T C 1.434 176.150 174.700 0.027 0.000 1.053 77 T CA 1.314 63.435 62.100 0.036 0.000 1.158 77 T CB -0.204 68.681 68.868 0.028 0.000 0.863 77 T HN 0.318 nan 8.240 nan 0.000 0.413 78 E N 0.788 121.009 120.200 0.035 0.000 2.464 78 E HA -0.304 4.046 4.350 0.000 0.000 0.250 78 E C 1.635 178.280 176.600 0.076 0.000 1.063 78 E CA 2.329 58.757 56.400 0.047 0.000 1.155 78 E CB -0.939 28.797 29.700 0.059 0.000 1.041 78 E HN 0.555 nan 8.360 nan 0.000 0.495 79 F N -0.277 119.640 119.950 -0.055 0.000 2.102 79 F HA -0.184 4.343 4.527 0.000 0.000 0.298 79 F C 2.222 177.962 175.800 -0.100 0.000 1.105 79 F CA 1.608 59.565 58.000 -0.071 0.000 1.239 79 F CB -0.226 38.732 39.000 -0.070 0.000 0.991 79 F HN 0.037 nan 8.300 nan 0.000 0.474 80 V N 1.352 121.097 119.914 -0.281 0.000 2.282 80 V HA -0.380 3.740 4.120 0.000 0.000 0.249 80 V C 2.380 178.269 176.094 -0.341 0.000 1.057 80 V CA 2.382 64.438 62.300 -0.406 0.000 1.032 80 V CB -0.926 30.795 31.823 -0.169 0.000 0.645 80 V HN 0.337 nan 8.190 nan 0.000 0.447 81 R N 0.037 120.433 120.500 -0.173 0.000 2.119 81 R HA -0.212 4.128 4.340 0.000 0.000 0.246 81 R C 2.600 178.788 176.300 -0.187 0.000 1.146 81 R CA 1.866 57.885 56.100 -0.134 0.000 0.962 81 R CB -0.748 29.509 30.300 -0.072 0.000 0.863 81 R HN 0.470 nan 8.270 nan 0.000 0.442 82 S N 0.260 115.828 115.700 -0.220 0.000 2.374 82 S HA -0.137 4.333 4.470 0.000 0.000 0.227 82 S C 2.026 176.462 174.600 -0.273 0.000 1.037 82 S CA 1.788 59.861 58.200 -0.212 0.000 1.024 82 S CB -0.137 62.926 63.200 -0.227 0.000 0.861 82 S HN 0.390 nan 8.310 nan 0.000 0.456 83 V N -2.288 117.359 119.914 -0.444 0.000 3.506 83 V HA 0.257 4.377 4.120 0.000 0.000 0.263 83 V C 0.477 176.373 176.094 -0.331 0.000 1.203 83 V CA 0.666 62.708 62.300 -0.431 0.000 1.133 83 V CB -0.505 30.959 31.823 -0.598 0.000 0.802 83 V HN 0.343 nan 8.190 nan 0.000 0.459 84 H N 1.050 119.863 119.070 -0.430 0.000 2.474 84 H HA 0.511 5.068 4.556 0.000 0.000 0.250 84 H C -2.623 172.243 175.328 -0.771 0.000 1.307 84 H CA -3.078 52.520 56.048 -0.751 0.000 1.058 84 H CB -0.183 29.221 29.762 -0.597 0.000 1.693 84 H HN 0.429 nan 8.280 nan 0.000 0.552 85 P HA 0.070 nan 4.420 nan 0.000 0.270 85 P C -0.236 176.859 177.300 -0.342 0.000 1.223 85 P CA 0.246 63.191 63.100 -0.260 0.000 0.785 85 P CB 0.727 32.353 31.700 -0.124 0.000 0.923 89 A N 2.251 125.079 122.820 0.013 0.000 2.454 89 A HA 0.499 4.820 4.320 0.000 0.000 0.260 89 A C 0.389 178.004 177.584 0.052 0.000 1.106 89 A CA 0.078 52.151 52.037 0.060 0.000 0.780 89 A CB 0.359 19.430 19.000 0.120 0.000 1.044 89 A HN 0.896 nan 8.150 nan 0.000 0.498 90 E N 2.735 122.965 120.200 0.051 0.000 2.081 90 E HA 0.374 4.724 4.350 0.000 0.000 0.270 90 E C -1.171 175.475 176.600 0.078 0.000 1.180 90 E CA -0.065 56.363 56.400 0.046 0.000 0.926 90 E CB 0.207 29.921 29.700 0.025 0.000 1.035 90 E HN 0.368 nan 8.360 nan 0.000 0.418 91 V N 6.996 126.953 119.914 0.072 0.000 2.577 91 V HA 0.448 4.568 4.120 0.000 0.000 0.303 91 V C -0.069 176.080 176.094 0.090 0.000 1.042 91 V CA -0.786 61.567 62.300 0.088 0.000 0.872 91 V CB 1.403 33.266 31.823 0.066 0.000 0.998 91 V HN 0.615 nan 8.190 nan 0.000 0.423 92 I N 1.480 122.128 120.570 0.132 0.000 2.828 92 I HA 1.058 5.228 4.170 0.000 0.000 0.302 92 I C -0.417 175.801 176.117 0.169 0.000 1.101 92 I CA -0.971 60.408 61.300 0.132 0.000 1.031 92 I CB 2.478 40.550 38.000 0.120 0.000 1.231 92 I HN 0.634 nan 8.210 nan 0.000 0.427 93 A N 6.021 128.922 122.820 0.136 0.000 2.359 93 A HA 0.837 5.157 4.320 0.000 0.000 0.303 93 A C -1.092 176.571 177.584 0.131 0.000 1.066 93 A CA -0.568 51.543 52.037 0.124 0.000 0.730 93 A CB 1.251 20.296 19.000 0.074 0.000 1.211 93 A HN 0.734 nan 8.150 nan 0.000 0.439 94 L N 3.431 124.749 121.223 0.158 0.000 2.334 94 L HA 0.578 4.918 4.340 0.000 0.000 0.276 94 L C -2.239 174.701 176.870 0.118 0.000 1.014 94 L CA -2.240 52.689 54.840 0.148 0.000 0.815 94 L CB 2.455 44.638 42.059 0.207 0.000 1.268 94 L HN 0.478 nan 8.230 nan 0.000 0.428 95 P HA 0.139 nan 4.420 nan 0.000 0.281 95 P C -0.706 176.671 177.300 0.129 0.000 1.252 95 P CA -0.292 62.871 63.100 0.105 0.000 0.778 95 P CB 1.443 33.194 31.700 0.084 0.000 0.895 96 V N 4.768 124.780 119.914 0.163 0.000 2.432 96 V HA 0.065 4.185 4.120 0.000 0.000 0.271 96 V C 1.569 177.841 176.094 0.297 0.000 1.046 96 V CA 0.194 62.611 62.300 0.195 0.000 0.945 96 V CB 0.772 32.698 31.823 0.171 0.000 0.992 96 V HN 0.545 nan 8.190 nan 0.000 0.471 97 E N 2.923 123.262 120.200 0.231 0.000 2.216 97 E HA 0.106 4.456 4.350 0.000 0.000 0.192 97 E C 0.358 177.150 176.600 0.320 0.000 0.973 97 E CA 0.579 57.121 56.400 0.236 0.000 0.851 97 E CB 0.618 30.397 29.700 0.132 0.000 0.804 97 E HN 0.738 nan 8.360 nan 0.000 0.477 98 Q N -1.259 118.679 119.800 0.230 0.000 2.501 98 Q HA 0.629 4.969 4.340 0.000 0.000 0.288 98 Q C -0.394 175.601 176.000 -0.008 0.000 1.051 98 Q CA -0.663 55.237 55.803 0.161 0.000 0.788 98 Q CB 2.849 31.648 28.738 0.102 0.000 1.469 98 Q HN 0.141 nan 8.270 nan 0.000 0.416 99 G N 0.369 109.129 108.800 -0.066 0.000 2.428 99 G HA2 0.098 4.058 3.960 0.000 0.000 0.305 99 G HA3 0.098 4.058 3.960 0.000 0.000 0.305 99 G C -1.744 173.133 174.900 -0.039 0.000 1.260 99 G CA -0.904 44.147 45.100 -0.080 0.000 0.853 99 G HN 0.550 nan 8.290 nan 0.000 0.480 100 N N 1.218 119.917 118.700 -0.003 0.000 2.405 100 N HA 0.308 5.048 4.740 0.000 0.000 0.260 100 N C -1.513 174.038 175.510 0.069 0.000 1.152 100 N CA -1.583 51.491 53.050 0.039 0.000 0.948 100 N CB 1.936 40.451 38.487 0.047 0.000 1.111 100 N HN 0.012 nan 8.380 nan 0.000 0.485 101 P HA -0.057 nan 4.420 nan 0.000 0.214 101 P C -1.580 175.795 177.300 0.126 0.000 1.162 101 P CA 1.146 64.292 63.100 0.076 0.000 0.879 101 P CB -0.549 31.197 31.700 0.077 0.000 0.786 102 P HA -0.236 nan 4.420 nan 0.000 0.217 102 P C 1.575 179.013 177.300 0.231 0.000 1.158 102 P CA 1.420 64.615 63.100 0.157 0.000 0.887 102 P CB -0.635 31.124 31.700 0.098 0.000 0.792 103 Y N 0.017 120.365 120.300 0.080 0.000 2.224 103 Y HA -0.152 4.398 4.550 0.000 0.000 0.289 103 Y C 2.119 178.156 175.900 0.228 0.000 1.146 103 Y CA 1.423 59.590 58.100 0.113 0.000 1.182 103 Y CB -1.018 37.451 38.460 0.015 0.000 0.983 103 Y HN -0.189 nan 8.280 nan 0.000 0.524 104 L N -1.062 120.196 121.223 0.059 0.000 2.109 104 L HA -0.174 4.166 4.340 0.000 0.000 0.207 104 L C 2.466 179.374 176.870 0.063 0.000 1.086 104 L CA 1.573 56.379 54.840 -0.057 0.000 0.760 104 L CB -0.756 41.162 42.059 -0.235 0.000 0.910 104 L HN 0.261 nan 8.230 nan 0.000 0.437 105 H N -0.894 118.216 119.070 0.066 0.000 2.352 105 H HA -0.300 4.256 4.556 0.000 0.000 0.299 105 H C 1.990 177.378 175.328 0.099 0.000 1.097 105 H CA 2.153 58.249 56.048 0.079 0.000 1.311 105 H CB -0.269 29.536 29.762 0.073 0.000 1.377 105 H HN 0.443 nan 8.280 nan 0.000 0.504 106 W N 0.427 121.637 121.300 -0.152 0.000 2.388 106 W HA -0.143 4.517 4.660 0.000 0.000 0.294 106 W C 1.905 178.273 176.519 -0.252 0.000 1.212 106 W CA 1.739 58.960 57.345 -0.207 0.000 1.271 106 W CB -0.506 28.881 29.460 -0.122 0.000 1.126 106 W HN 0.054 nan 8.180 nan 0.000 0.535 107 V N 0.565 120.248 119.914 -0.385 0.000 2.287 107 V HA -0.392 3.728 4.120 0.000 0.000 0.248 107 V C 2.304 178.144 176.094 -0.425 0.000 1.053 107 V CA 2.554 64.516 62.300 -0.565 0.000 1.027 107 V CB -1.481 30.148 31.823 -0.324 0.000 0.646 107 V HN 0.435 nan 8.190 nan 0.000 0.447 108 H N -0.137 118.739 119.070 -0.325 0.000 2.353 108 H HA -0.179 4.377 4.556 0.000 0.000 0.300 108 H C 2.417 177.533 175.328 -0.354 0.000 1.090 108 H CA 2.075 57.962 56.048 -0.268 0.000 1.327 108 H CB 0.070 29.739 29.762 -0.155 0.000 1.383 108 H HN 0.532 nan 8.280 nan 0.000 0.508 109 Q N 0.118 119.754 119.800 -0.273 0.000 2.002 109 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 109 Q C 2.498 178.290 176.000 -0.348 0.000 0.988 109 Q CA 2.103 57.742 55.803 -0.273 0.000 0.843 109 Q CB -0.261 28.303 28.738 -0.290 0.000 0.908 109 Q HN 0.573 nan 8.270 nan 0.000 0.420 110 V N -0.874 118.707 119.914 -0.555 0.000 3.241 110 V HA -0.059 4.061 4.120 0.000 0.000 0.269 110 V C 1.573 177.426 176.094 -0.402 0.000 1.151 110 V CA 1.624 63.619 62.300 -0.510 0.000 1.158 110 V CB -0.895 30.505 31.823 -0.705 0.000 0.764 110 V HN 0.483 nan 8.190 nan 0.000 0.508 111 T N -4.173 110.141 114.554 -0.401 0.000 3.084 111 T HA 0.286 4.636 4.350 0.000 0.000 0.270 111 T C 0.428 174.938 174.700 -0.317 0.000 1.008 111 T CA -0.370 61.532 62.100 -0.329 0.000 0.900 111 T CB 0.053 68.734 68.868 -0.312 0.000 1.084 111 T HN 0.397 nan 8.240 nan 0.000 0.538 112 E N 1.998 121.993 120.200 -0.343 0.000 2.392 112 E HA 0.520 4.870 4.350 0.000 0.000 0.264 112 E C -0.632 175.865 176.600 -0.171 0.000 1.024 112 E CA 0.239 56.466 56.400 -0.287 0.000 0.903 112 E CB 1.283 30.838 29.700 -0.241 0.000 0.963 112 E HN 0.326 nan 8.360 nan 0.000 0.432 113 S N 0.692 116.311 115.700 -0.135 0.000 2.548 113 S HA 0.284 4.754 4.470 0.000 0.000 0.278 113 S C -0.897 173.662 174.600 -0.067 0.000 1.150 113 S CA -0.651 57.491 58.200 -0.096 0.000 0.907 113 S CB 1.837 64.976 63.200 -0.102 0.000 1.108 113 S HN 0.332 nan 8.310 nan 0.000 0.459 114 V N 0.000 119.883 119.914 -0.051 0.000 2.409 114 V HA 0.000 4.120 4.120 0.000 0.000 0.244 114 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 114 V CB 0.000 31.797 31.823 -0.044 0.000 1.184 114 V HN 0.000 nan 8.190 nan 0.000 0.556