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 2nys_1_B DATA FIRST_RESID 4 DATA SEQUENCE DHIRYDILAQ DALRGVIRKV LGEVAATGRL PGDHHFFITF LTGAPGVRIS DATA SEQUENCE QHLKSKYAEQ XTIVIQHQFW DXKVTETGFE IGLSFSDTPE KLVIPYNAIR DATA SEQUENCE GFYDPSVNFE LEFDV 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.358 176.300 0.097 0.000 2.045 4 D CA 0.000 54.075 54.000 0.124 0.000 0.868 4 D CB 0.000 40.834 40.800 0.057 0.000 0.688 5 H N 1.488 120.537 119.070 -0.034 0.000 2.541 5 H HA 0.193 4.749 4.556 0.000 0.000 0.289 5 H C 0.695 175.960 175.328 -0.104 0.000 1.054 5 H CA 0.900 56.916 56.048 -0.055 0.000 1.250 5 H CB 0.040 29.776 29.762 -0.044 0.000 1.369 5 H HN 0.341 nan 8.280 nan 0.000 0.578 6 I N 1.360 121.903 120.570 -0.045 0.000 2.354 6 I HA 0.208 4.378 4.170 0.000 0.000 0.292 6 I C 0.058 176.000 176.117 -0.292 0.000 0.989 6 I CA -0.807 60.331 61.300 -0.271 0.000 1.188 6 I CB 1.474 39.125 38.000 -0.582 0.000 1.342 6 I HN -0.089 nan 8.210 nan 0.000 0.457 7 R N 6.167 126.532 120.500 -0.225 0.000 3.657 7 R HA 0.146 4.487 4.340 0.000 0.000 0.220 7 R C 0.289 176.538 176.300 -0.085 0.000 1.548 7 R CA -0.346 55.689 56.100 -0.109 0.000 1.465 7 R CB -0.502 29.765 30.300 -0.055 0.000 1.330 7 R HN 0.599 nan 8.270 nan 0.000 0.707 8 Y N 1.298 121.612 120.300 0.023 0.000 2.151 8 Y HA -0.316 4.235 4.550 0.001 0.000 0.284 8 Y C 2.186 178.100 175.900 0.024 0.000 1.166 8 Y CA 2.039 60.151 58.100 0.021 0.000 1.163 8 Y CB -0.066 38.405 38.460 0.018 0.000 0.974 8 Y HN 0.450 nan 8.280 nan 0.000 0.511 9 D N -0.190 120.318 120.400 0.179 0.000 2.123 9 D HA -0.193 4.448 4.640 0.000 0.000 0.196 9 D C 1.970 178.329 176.300 0.099 0.000 0.992 9 D CA 1.533 55.605 54.000 0.121 0.000 0.833 9 D CB -0.676 40.181 40.800 0.094 0.000 0.954 9 D HN 0.286 nan 8.370 nan 0.000 0.455 10 I N 1.108 121.719 120.570 0.069 0.000 2.163 10 I HA -0.187 3.983 4.170 0.000 0.000 0.240 10 I C 2.792 178.939 176.117 0.050 0.000 1.081 10 I CA 0.701 62.030 61.300 0.049 0.000 1.353 10 I CB -0.527 37.484 38.000 0.018 0.000 1.054 10 I HN -0.017 nan 8.210 nan 0.000 0.407 11 L N 0.014 121.264 121.223 0.046 0.000 2.043 11 L HA -0.308 4.033 4.340 0.000 0.000 0.212 11 L C 2.662 179.574 176.870 0.069 0.000 1.075 11 L CA 1.657 56.526 54.840 0.048 0.000 0.752 11 L CB -0.959 41.132 42.059 0.053 0.000 0.891 11 L HN 0.307 nan 8.230 nan 0.000 0.432 12 A N -0.534 122.346 122.820 0.099 0.000 1.873 12 A HA -0.230 4.090 4.320 0.000 0.000 0.215 12 A C 2.198 179.849 177.584 0.112 0.000 1.186 12 A CA 1.464 53.559 52.037 0.096 0.000 0.616 12 A CB -0.500 18.558 19.000 0.096 0.000 0.823 12 A HN 0.483 nan 8.150 nan 0.000 0.442 13 Q N -0.437 119.451 119.800 0.145 0.000 2.170 13 Q HA -0.173 4.167 4.340 0.000 0.000 0.203 13 Q C 1.298 177.344 176.000 0.078 0.000 0.976 13 Q CA 1.355 57.295 55.803 0.229 0.000 0.858 13 Q CB -0.233 28.660 28.738 0.260 0.000 0.907 13 Q HN 0.620 nan 8.270 nan 0.000 0.433 14 D N 0.654 121.069 120.400 0.024 0.000 2.123 14 D HA -0.092 4.548 4.640 0.000 0.000 0.200 14 D C 1.829 178.108 176.300 -0.034 0.000 0.976 14 D CA 1.213 55.195 54.000 -0.030 0.000 0.831 14 D CB -0.192 40.598 40.800 -0.017 0.000 0.974 14 D HN 0.214 nan 8.370 nan 0.000 0.469 15 A N 1.026 123.848 122.820 0.002 0.000 1.883 15 A HA -0.143 4.177 4.320 0.000 0.000 0.217 15 A C 2.396 179.971 177.584 -0.015 0.000 1.186 15 A CA 1.056 53.087 52.037 -0.009 0.000 0.624 15 A CB -0.831 18.177 19.000 0.014 0.000 0.822 15 A HN 0.196 nan 8.150 nan 0.000 0.444 16 L N -1.777 119.478 121.223 0.054 0.000 2.109 16 L HA -0.120 4.220 4.340 0.000 0.000 0.207 16 L C 2.764 179.663 176.870 0.048 0.000 1.086 16 L CA 1.395 56.292 54.840 0.094 0.000 0.760 16 L CB -0.418 41.775 42.059 0.222 0.000 0.910 16 L HN 0.341 nan 8.230 nan 0.000 0.437 17 R N 0.712 121.198 120.500 -0.022 0.000 2.096 17 R HA -0.146 4.194 4.340 0.000 0.000 0.240 17 R C 2.148 178.235 176.300 -0.355 0.000 1.139 17 R CA 1.646 57.590 56.100 -0.260 0.000 0.952 17 R CB -0.909 29.200 30.300 -0.319 0.000 0.854 17 R HN 0.335 nan 8.270 nan 0.000 0.436 18 G N -1.225 107.412 108.800 -0.270 0.000 2.625 18 G HA2 -0.126 3.834 3.960 0.000 0.000 0.214 18 G HA3 -0.126 3.834 3.960 0.000 0.000 0.214 18 G C 1.171 175.894 174.900 -0.294 0.000 1.132 18 G CA 0.698 45.616 45.100 -0.304 0.000 0.782 18 G HN 0.245 nan 8.290 nan 0.000 0.538 19 V N 0.625 120.380 119.914 -0.264 0.000 2.446 19 V HA 0.006 4.127 4.120 0.000 0.000 0.244 19 V C 2.686 178.535 176.094 -0.408 0.000 1.039 19 V CA 0.871 63.007 62.300 -0.274 0.000 1.045 19 V CB -0.168 31.533 31.823 -0.203 0.000 0.681 19 V HN 0.387 nan 8.190 nan 0.000 0.459 20 I N 0.058 120.333 120.570 -0.492 0.000 2.286 20 I HA -0.254 3.917 4.170 0.000 0.000 0.248 20 I C 2.713 178.492 176.117 -0.563 0.000 1.115 20 I CA 1.647 62.552 61.300 -0.659 0.000 1.392 20 I CB -0.421 37.246 38.000 -0.554 0.000 1.065 20 I HN 0.259 nan 8.210 nan 0.000 0.418 21 R N 1.243 121.350 120.500 -0.654 0.000 2.073 21 R HA -0.208 4.133 4.340 0.000 0.000 0.234 21 R C 2.414 178.542 176.300 -0.287 0.000 1.134 21 R CA 1.461 57.217 56.100 -0.572 0.000 0.952 21 R CB -0.145 29.751 30.300 -0.673 0.000 0.850 21 R HN 0.082 nan 8.270 nan 0.000 0.433 22 K N 0.590 120.825 120.400 -0.276 0.000 2.032 22 K HA -0.102 4.218 4.320 0.000 0.000 0.209 22 K C 2.053 178.536 176.600 -0.194 0.000 1.048 22 K CA 1.455 57.626 56.287 -0.194 0.000 0.927 22 K CB -0.514 31.875 32.500 -0.186 0.000 0.712 22 K HN 0.112 nan 8.250 nan 0.000 0.441 23 V N 2.941 122.689 119.914 -0.278 0.000 2.220 23 V HA -0.280 3.841 4.120 0.000 0.000 0.242 23 V C 2.428 178.392 176.094 -0.216 0.000 1.041 23 V CA 2.163 64.294 62.300 -0.282 0.000 0.990 23 V CB -0.845 30.703 31.823 -0.459 0.000 0.634 23 V HN 0.454 nan 8.190 nan 0.000 0.452 24 L N 0.111 121.146 121.223 -0.314 0.000 2.450 24 L HA 0.023 4.363 4.340 0.000 0.000 0.224 24 L C 2.093 178.911 176.870 -0.087 0.000 1.149 24 L CA 1.814 56.533 54.840 -0.201 0.000 0.816 24 L CB -1.392 40.454 42.059 -0.355 0.000 0.932 24 L HN 0.388 nan 8.230 nan 0.000 0.449 25 G N 1.538 110.283 108.800 -0.093 0.000 2.421 25 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 25 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 25 G C 1.442 176.338 174.900 -0.006 0.000 1.143 25 G CA 0.727 45.810 45.100 -0.029 0.000 0.784 25 G HN 0.776 nan 8.290 nan 0.000 0.541 26 E N -0.001 120.187 120.200 -0.020 0.000 2.452 26 E HA 0.140 4.491 4.350 0.000 0.000 0.197 26 E C 1.937 178.566 176.600 0.047 0.000 1.022 26 E CA 0.068 56.472 56.400 0.007 0.000 0.890 26 E CB 0.125 29.817 29.700 -0.015 0.000 0.918 26 E HN 0.236 nan 8.360 nan 0.000 0.496 27 V N 1.545 121.499 119.914 0.066 0.000 2.488 27 V HA -0.092 4.028 4.120 0.000 0.000 0.246 27 V C 2.424 178.613 176.094 0.159 0.000 1.046 27 V CA 1.746 64.124 62.300 0.130 0.000 1.053 27 V CB -0.106 31.822 31.823 0.175 0.000 0.679 27 V HN 0.458 nan 8.190 nan 0.000 0.458 28 A N -0.134 122.759 122.820 0.121 0.000 2.067 28 A HA 0.137 4.458 4.320 0.000 0.000 0.217 28 A C 2.363 180.025 177.584 0.131 0.000 1.156 28 A CA 1.386 53.517 52.037 0.157 0.000 0.683 28 A CB -0.459 18.614 19.000 0.121 0.000 0.808 28 A HN 0.500 nan 8.150 nan 0.000 0.455 29 A N 0.017 122.893 122.820 0.093 0.000 1.902 29 A HA -0.110 4.210 4.320 0.000 0.000 0.217 29 A C 2.296 179.927 177.584 0.079 0.000 1.181 29 A CA 2.376 54.457 52.037 0.073 0.000 0.623 29 A CB -1.024 18.005 19.000 0.049 0.000 0.818 29 A HN 0.760 nan 8.150 nan 0.000 0.443 30 T N -5.206 109.404 114.554 0.093 0.000 3.069 30 T HA 0.423 4.773 4.350 0.000 0.000 0.252 30 T C 1.553 176.321 174.700 0.113 0.000 1.053 30 T CA 1.006 63.159 62.100 0.089 0.000 0.964 30 T CB 0.324 69.240 68.868 0.081 0.000 1.005 30 T HN 1.658 nan 8.240 nan 0.000 0.532 31 G N 1.537 110.435 108.800 0.164 0.000 2.412 31 G HA2 -0.223 3.737 3.960 0.000 0.000 0.252 31 G HA3 -0.223 3.737 3.960 0.000 0.000 0.252 31 G C 0.492 175.534 174.900 0.237 0.000 1.038 31 G CA 0.567 45.786 45.100 0.197 0.000 0.628 31 G HN 1.062 nan 8.290 nan 0.000 0.531 32 R N -0.053 120.561 120.500 0.189 0.000 2.573 32 R HA 0.892 5.233 4.340 0.000 0.000 0.272 32 R C 0.107 176.560 176.300 0.255 0.000 1.009 32 R CA -0.130 56.084 56.100 0.190 0.000 1.059 32 R CB 0.827 31.186 30.300 0.098 0.000 1.112 32 R HN 1.470 nan 8.270 nan 0.000 0.517 33 L N 3.455 124.834 121.223 0.260 0.000 2.275 33 L HA 0.600 4.940 4.340 0.000 0.000 0.288 33 L C -1.846 175.109 176.870 0.141 0.000 1.046 33 L CA -1.887 53.068 54.840 0.191 0.000 0.805 33 L CB 1.967 44.129 42.059 0.171 0.000 1.193 33 L HN 0.645 nan 8.230 nan 0.000 0.426 34 P HA 0.148 nan 4.420 nan 0.000 0.266 34 P C 0.640 178.081 177.300 0.235 0.000 1.195 34 P CA 0.695 63.885 63.100 0.150 0.000 0.768 34 P CB 0.753 32.514 31.700 0.101 0.000 0.838 35 G N 2.680 111.585 108.800 0.175 0.000 2.596 35 G HA2 -0.380 3.580 3.960 0.000 0.000 0.334 35 G HA3 -0.380 3.580 3.960 0.000 0.000 0.334 35 G C 0.655 175.619 174.900 0.108 0.000 1.351 35 G CA 0.743 45.927 45.100 0.140 0.000 0.965 35 G HN 0.800 nan 8.290 nan 0.000 0.533 36 D N -0.489 119.933 120.400 0.038 0.000 2.434 36 D HA 0.467 5.107 4.640 0.000 0.000 0.232 36 D C 0.865 177.205 176.300 0.066 0.000 1.166 36 D CA 0.865 54.877 54.000 0.019 0.000 0.830 36 D CB -0.433 40.359 40.800 -0.013 0.000 0.960 36 D HN 0.761 nan 8.370 nan 0.000 0.497 37 H N 0.517 119.665 119.070 0.130 0.000 2.603 37 H HA 0.609 5.165 4.556 0.000 0.000 0.370 37 H C 0.621 176.027 175.328 0.131 0.000 1.225 37 H CA 0.687 56.816 56.048 0.136 0.000 1.410 37 H CB 0.811 30.616 29.762 0.072 0.000 1.495 37 H HN 0.608 nan 8.280 nan 0.000 0.602 38 H N -0.563 118.429 119.070 -0.130 0.000 2.988 38 H HA 0.124 4.680 4.556 0.001 0.000 0.284 38 H C -2.046 173.145 175.328 -0.228 0.000 1.284 38 H CA -0.905 54.890 56.048 -0.422 0.000 1.431 38 H CB -0.600 29.092 29.762 -0.116 0.000 1.954 38 H HN 0.396 nan 8.280 nan 0.000 0.509 39 F N 1.052 121.040 119.950 0.064 0.000 2.522 39 F HA 0.619 5.146 4.527 0.001 0.000 0.324 39 F C -0.444 175.357 175.800 0.003 0.000 1.077 39 F CA -1.289 56.641 58.000 -0.117 0.000 0.944 39 F CB 1.114 39.841 39.000 -0.456 0.000 1.175 39 F HN 0.264 nan 8.300 nan 0.000 0.468 40 F N 3.030 122.917 119.950 -0.106 0.000 2.366 40 F HA 0.456 4.983 4.527 0.000 0.000 0.357 40 F C -0.132 175.677 175.800 0.014 0.000 1.107 40 F CA -1.166 56.845 58.000 0.019 0.000 1.208 40 F CB 0.396 39.460 39.000 0.106 0.000 1.464 40 F HN 0.238 nan 8.300 nan 0.000 0.501 41 I N 2.502 123.132 120.570 0.100 0.000 2.337 41 I HA 0.194 4.365 4.170 0.000 0.000 0.291 41 I C 0.212 176.532 176.117 0.339 0.000 1.046 41 I CA -0.015 61.379 61.300 0.156 0.000 1.324 41 I CB 0.776 38.869 38.000 0.155 0.000 1.409 41 I HN 0.308 nan 8.210 nan 0.000 0.494 42 T N 7.345 122.135 114.554 0.394 0.000 2.767 42 T HA 0.563 4.913 4.350 0.000 0.000 0.284 42 T C -0.373 174.597 174.700 0.450 0.000 0.973 42 T CA -0.313 62.029 62.100 0.403 0.000 0.996 42 T CB 0.575 69.667 68.868 0.373 0.000 0.927 42 T HN 0.407 nan 8.240 nan 0.000 0.456 43 F N 1.519 121.549 119.950 0.132 0.000 2.691 43 F HA 0.736 5.264 4.527 0.000 0.000 0.334 43 F C -1.589 174.253 175.800 0.069 0.000 1.107 43 F CA -2.119 55.944 58.000 0.105 0.000 0.991 43 F CB 0.693 39.740 39.000 0.078 0.000 1.400 43 F HN 0.119 nan 8.300 nan 0.000 0.503 44 L N 2.666 123.883 121.223 -0.011 0.000 2.259 44 L HA 0.209 4.550 4.340 0.000 0.000 0.288 44 L C 1.489 178.252 176.870 -0.180 0.000 1.051 44 L CA 0.328 55.097 54.840 -0.120 0.000 0.824 44 L CB 0.485 42.551 42.059 0.012 0.000 1.206 44 L HN 1.092 nan 8.230 nan 0.000 0.429 45 T N -0.641 113.689 114.554 -0.373 0.000 2.822 45 T HA -0.135 4.215 4.350 0.000 0.000 0.270 45 T C 1.348 176.025 174.700 -0.039 0.000 1.064 45 T CA 1.281 63.240 62.100 -0.235 0.000 1.131 45 T CB -0.035 68.713 68.868 -0.200 0.000 0.858 45 T HN 0.642 nan 8.240 nan 0.000 0.483 46 G N 0.413 109.193 108.800 -0.033 0.000 3.277 46 G HA2 0.586 4.546 3.960 0.000 0.000 0.243 46 G HA3 0.586 4.546 3.960 0.000 0.000 0.243 46 G C 0.439 175.346 174.900 0.011 0.000 1.107 46 G CA 0.001 45.100 45.100 -0.002 0.000 0.771 46 G HN 0.829 nan 8.290 nan 0.000 0.544 47 A N 0.907 123.743 122.820 0.026 0.000 2.425 47 A HA 0.599 4.920 4.320 0.000 0.000 0.242 47 A C -2.069 175.528 177.584 0.022 0.000 1.077 47 A CA -0.821 51.235 52.037 0.031 0.000 0.781 47 A CB 0.230 19.263 19.000 0.055 0.000 1.020 47 A HN 0.170 nan 8.150 nan 0.000 0.494 48 P HA 0.293 nan 4.420 nan 0.000 0.268 48 P C 1.132 178.426 177.300 -0.011 0.000 1.208 48 P CA 1.582 64.681 63.100 -0.001 0.000 0.777 48 P CB 0.603 32.301 31.700 -0.003 0.000 0.875 49 G N 0.151 108.937 108.800 -0.023 0.000 2.304 49 G HA2 -0.257 3.703 3.960 0.000 0.000 0.252 49 G HA3 -0.257 3.703 3.960 0.000 0.000 0.252 49 G C 0.177 175.042 174.900 -0.059 0.000 1.014 49 G CA 0.179 45.251 45.100 -0.046 0.000 0.619 49 G HN 0.556 nan 8.290 nan 0.000 0.525 50 V N 2.689 122.587 119.914 -0.026 0.000 2.655 50 V HA 0.462 4.583 4.120 0.000 0.000 0.300 50 V C 0.536 176.619 176.094 -0.018 0.000 1.044 50 V CA 0.047 62.339 62.300 -0.014 0.000 1.095 50 V CB 1.209 33.082 31.823 0.084 0.000 0.952 50 V HN 0.380 nan 8.190 nan 0.000 0.485 51 R N 5.278 125.751 120.500 -0.046 0.000 2.371 51 R HA 0.626 4.966 4.340 0.000 0.000 0.312 51 R C -0.510 175.781 176.300 -0.015 0.000 0.980 51 R CA -0.290 55.789 56.100 -0.035 0.000 0.867 51 R CB 1.833 32.096 30.300 -0.062 0.000 1.163 51 R HN 0.751 nan 8.270 nan 0.000 0.492 52 I N -0.400 120.183 120.570 0.023 0.000 3.767 52 I HA 0.486 4.656 4.170 0.000 0.000 0.276 52 I C -0.579 175.567 176.117 0.049 0.000 1.128 52 I CA -0.835 60.494 61.300 0.048 0.000 1.212 52 I CB 2.428 40.481 38.000 0.087 0.000 1.369 52 I HN 0.358 nan 8.210 nan 0.000 0.459 53 S N 0.558 116.299 115.700 0.069 0.000 2.568 53 S HA 0.247 4.717 4.470 0.000 0.000 0.293 53 S C 0.253 174.899 174.600 0.076 0.000 1.089 53 S CA -0.700 57.547 58.200 0.078 0.000 0.945 53 S CB 1.855 65.125 63.200 0.116 0.000 1.077 53 S HN 0.562 nan 8.310 nan 0.000 0.485 54 Q N 1.390 121.233 119.800 0.071 0.000 2.226 54 Q HA -0.217 4.123 4.340 0.000 0.000 0.204 54 Q C 1.407 177.453 176.000 0.077 0.000 0.975 54 Q CA 1.800 57.637 55.803 0.058 0.000 0.866 54 Q CB -0.806 27.960 28.738 0.047 0.000 0.915 54 Q HN 0.857 nan 8.270 nan 0.000 0.440 55 H N 1.652 120.720 119.070 -0.004 0.000 2.253 55 H HA -0.024 4.532 4.556 0.000 0.000 0.296 55 H C 2.065 177.382 175.328 -0.018 0.000 1.074 55 H CA 2.021 58.054 56.048 -0.026 0.000 1.263 55 H CB -0.396 29.342 29.762 -0.040 0.000 1.363 55 H HN 0.178 nan 8.280 nan 0.000 0.489 56 L N -0.212 120.935 121.223 -0.126 0.000 2.046 56 L HA -0.142 4.198 4.340 0.000 0.000 0.208 56 L C 2.541 179.441 176.870 0.050 0.000 1.077 56 L CA 1.667 56.460 54.840 -0.078 0.000 0.747 56 L CB -0.421 41.670 42.059 0.053 0.000 0.896 56 L HN 0.226 nan 8.230 nan 0.000 0.432 57 K N 0.702 121.121 120.400 0.032 0.000 2.211 57 K HA -0.120 4.200 4.320 0.000 0.000 0.203 57 K C 1.867 178.464 176.600 -0.004 0.000 1.050 57 K CA 1.465 57.770 56.287 0.031 0.000 0.945 57 K CB -0.197 32.316 32.500 0.023 0.000 0.732 57 K HN 0.314 nan 8.250 nan 0.000 0.451 58 S N -1.208 114.469 115.700 -0.038 0.000 2.710 58 S HA 0.174 4.644 4.470 0.000 0.000 0.224 58 S C 1.278 175.798 174.600 -0.133 0.000 0.948 58 S CA -0.078 58.085 58.200 -0.061 0.000 0.949 58 S CB 0.286 63.466 63.200 -0.033 0.000 0.778 58 S HN 0.130 nan 8.310 nan 0.000 0.498 59 K N 0.375 120.675 120.400 -0.166 0.000 2.504 59 K HA 0.351 4.671 4.320 0.000 0.000 0.203 59 K C -0.817 175.450 176.600 -0.555 0.000 1.350 59 K CA 0.324 56.387 56.287 -0.373 0.000 0.953 59 K CB 0.433 32.672 32.500 -0.434 0.000 1.243 59 K HN 0.410 nan 8.250 nan 0.000 0.534 60 Y N 0.010 120.252 120.300 -0.097 0.000 2.517 60 Y HA 0.449 4.999 4.550 0.000 0.000 0.330 60 Y C 0.917 176.759 175.900 -0.097 0.000 0.917 60 Y CA -0.390 57.658 58.100 -0.086 0.000 1.131 60 Y CB 0.321 38.725 38.460 -0.094 0.000 1.175 60 Y HN 0.028 nan 8.280 nan 0.000 0.620 61 A N 0.095 122.921 122.820 0.010 0.000 1.957 61 A HA -0.337 3.983 4.320 0.000 0.000 0.224 61 A C 2.050 179.626 177.584 -0.013 0.000 1.287 61 A CA 2.901 54.933 52.037 -0.008 0.000 0.682 61 A CB -0.161 18.825 19.000 -0.023 0.000 0.833 61 A HN 0.626 nan 8.150 nan 0.000 0.482 62 E N -1.284 118.908 120.200 -0.012 0.000 2.083 62 E HA 0.077 4.427 4.350 0.000 0.000 0.193 62 E C 1.038 177.596 176.600 -0.070 0.000 0.950 62 E CA 0.815 57.198 56.400 -0.027 0.000 0.849 62 E CB 0.039 29.732 29.700 -0.011 0.000 0.827 62 E HN 0.955 nan 8.360 nan 0.000 0.465 66 I N -0.208 120.442 120.570 0.134 0.000 3.211 66 I HA 0.838 5.009 4.170 0.000 0.000 0.297 66 I C -0.557 175.510 176.117 -0.083 0.000 1.095 66 I CA -0.776 60.537 61.300 0.021 0.000 1.239 66 I CB 0.779 38.810 38.000 0.053 0.000 1.455 66 I HN 0.260 nan 8.210 nan 0.000 0.630 67 V N 4.000 123.817 119.914 -0.162 0.000 2.498 67 V HA 0.324 4.445 4.120 0.000 0.000 0.283 67 V C -0.136 175.858 176.094 -0.166 0.000 1.015 67 V CA -0.238 61.874 62.300 -0.314 0.000 0.867 67 V CB 1.131 32.635 31.823 -0.532 0.000 1.025 67 V HN 0.518 nan 8.190 nan 0.000 0.441 68 I N 4.595 125.098 120.570 -0.112 0.000 2.329 68 I HA 0.355 4.525 4.170 0.000 0.000 0.295 68 I C 0.345 176.394 176.117 -0.113 0.000 1.109 68 I CA 0.536 61.765 61.300 -0.119 0.000 1.297 68 I CB 0.554 38.437 38.000 -0.195 0.000 1.433 68 I HN 0.701 nan 8.210 nan 0.000 0.509 69 Q N 3.208 123.043 119.800 0.057 0.000 3.252 69 Q HA 0.312 4.653 4.340 0.000 0.000 0.324 69 Q C 1.704 177.818 176.000 0.191 0.000 0.963 69 Q CA 0.271 56.113 55.803 0.065 0.000 0.820 69 Q CB 0.627 29.345 28.738 -0.034 0.000 1.497 69 Q HN 0.671 nan 8.270 nan 0.000 0.484 70 H N 0.153 119.263 119.070 0.066 0.000 1.497 70 H HA -0.274 4.282 4.556 0.000 0.000 0.099 70 H C 0.455 175.806 175.328 0.038 0.000 1.162 70 H CA 2.598 58.672 56.048 0.044 0.000 1.883 70 H CB -0.963 28.795 29.762 -0.006 0.000 2.239 70 H HN 0.418 nan 8.280 nan 0.000 0.955 71 Q N 0.819 120.618 119.800 -0.002 0.000 2.292 71 Q HA 0.554 4.895 4.340 0.000 0.000 0.270 71 Q C -1.049 174.927 176.000 -0.039 0.000 1.024 71 Q CA -0.252 55.435 55.803 -0.194 0.000 0.768 71 Q CB 1.179 29.820 28.738 -0.162 0.000 1.250 71 Q HN 0.824 nan 8.270 nan 0.000 0.447 72 F N 0.788 120.839 119.950 0.169 0.000 2.712 72 F HA 0.988 5.516 4.527 0.001 0.000 0.367 72 F C -0.736 175.256 175.800 0.319 0.000 1.132 72 F CA -1.101 57.003 58.000 0.173 0.000 1.066 72 F CB 1.080 40.093 39.000 0.022 0.000 1.416 72 F HN 0.414 nan 8.300 nan 0.000 0.515 73 W N -1.161 120.245 121.300 0.177 0.000 3.025 73 W HA 0.532 5.192 4.660 0.001 0.000 0.343 73 W C -1.241 175.386 176.519 0.181 0.000 1.246 73 W CA -0.962 56.434 57.345 0.085 0.000 1.178 73 W CB -0.013 29.449 29.460 0.003 0.000 1.463 73 W HN 0.767 nan 8.180 nan 0.000 0.578 77 V N 1.660 121.636 119.914 0.103 0.000 2.443 77 V HA 0.431 4.551 4.120 0.000 0.000 0.293 77 V C -0.174 175.983 176.094 0.106 0.000 1.021 77 V CA -0.557 61.823 62.300 0.133 0.000 0.848 77 V CB 1.679 33.581 31.823 0.132 0.000 0.998 77 V HN 0.850 nan 8.190 nan 0.000 0.424 78 T N 2.058 116.668 114.554 0.093 0.000 2.937 78 T HA 0.351 4.701 4.350 0.000 0.000 0.283 78 T C 1.045 175.829 174.700 0.141 0.000 1.012 78 T CA -0.374 61.767 62.100 0.069 0.000 0.997 78 T CB 1.605 70.477 68.868 0.007 0.000 1.136 78 T HN 0.778 nan 8.240 nan 0.000 0.551 79 E N 0.084 120.352 120.200 0.114 0.000 2.265 79 E HA -0.052 4.298 4.350 0.000 0.000 0.196 79 E C 1.631 178.379 176.600 0.247 0.000 0.996 79 E CA 1.304 57.804 56.400 0.168 0.000 0.832 79 E CB 0.020 29.769 29.700 0.081 0.000 0.756 79 E HN 0.542 nan 8.360 nan 0.000 0.491 80 T N -0.749 113.841 114.554 0.060 0.000 3.031 80 T HA 0.252 4.602 4.350 0.000 0.000 0.254 80 T C 0.619 174.982 174.700 -0.561 0.000 1.060 80 T CA 0.603 62.649 62.100 -0.090 0.000 1.135 80 T CB 0.675 69.485 68.868 -0.097 0.000 0.896 80 T HN 0.323 nan 8.240 nan 0.000 0.472 81 G N 1.070 109.425 108.800 -0.742 0.000 2.427 81 G HA2 0.495 4.455 3.960 0.000 0.000 0.306 81 G HA3 0.495 4.455 3.960 0.000 0.000 0.306 81 G C -2.098 172.560 174.900 -0.402 0.000 1.280 81 G CA -0.958 43.474 45.100 -1.114 0.000 0.837 81 G HN 0.230 nan 8.290 nan 0.000 0.482 82 F N -0.567 119.136 119.950 -0.412 0.000 2.551 82 F HA 0.880 5.408 4.527 0.000 0.000 0.316 82 F C -0.496 175.194 175.800 -0.182 0.000 1.089 82 F CA -1.534 56.357 58.000 -0.182 0.000 0.915 82 F CB 2.216 41.173 39.000 -0.071 0.000 1.186 82 F HN 0.570 nan 8.300 nan 0.000 0.456 83 E N 4.213 124.368 120.200 -0.075 0.000 2.191 83 E HA 0.738 5.088 4.350 0.000 0.000 0.274 83 E C -1.103 175.456 176.600 -0.068 0.000 0.948 83 E CA -0.851 55.452 56.400 -0.162 0.000 0.802 83 E CB 1.941 31.587 29.700 -0.090 0.000 1.137 83 E HN 0.829 nan 8.360 nan 0.000 0.397 84 I N -0.583 119.893 120.570 -0.157 0.000 3.102 84 I HA 0.688 4.858 4.170 0.000 0.000 0.310 84 I C -0.251 175.649 176.117 -0.363 0.000 1.246 84 I CA -1.264 59.947 61.300 -0.149 0.000 0.979 84 I CB 1.961 39.930 38.000 -0.052 0.000 1.267 84 I HN 0.512 nan 8.210 nan 0.000 0.451 85 G N 1.906 110.297 108.800 -0.681 0.000 2.389 85 G HA2 0.662 4.623 3.960 0.000 0.000 0.328 85 G HA3 0.662 4.623 3.960 0.000 0.000 0.328 85 G C -1.464 172.631 174.900 -1.341 0.000 1.133 85 G CA -0.530 43.627 45.100 -1.572 0.000 0.891 85 G HN 0.651 nan 8.290 nan 0.000 0.485 86 L N 1.520 122.252 121.223 -0.819 0.000 2.489 86 L HA 0.407 4.747 4.340 0.000 0.000 0.257 86 L C 0.212 177.213 176.870 0.218 0.000 1.215 86 L CA -0.408 54.312 54.840 -0.201 0.000 0.915 86 L CB 1.107 43.105 42.059 -0.102 0.000 1.146 86 L HN 0.374 nan 8.230 nan 0.000 0.494 87 S N 3.270 119.337 115.700 0.612 0.000 2.629 87 S HA 0.208 4.678 4.470 0.000 0.000 0.302 87 S C -0.184 174.555 174.600 0.231 0.000 1.244 87 S CA 0.471 58.990 58.200 0.532 0.000 1.098 87 S CB -0.278 63.167 63.200 0.410 0.000 0.858 87 S HN 0.388 nan 8.310 nan 0.000 0.502 88 F N 1.729 121.814 119.950 0.225 0.000 2.497 88 F HA 0.301 4.828 4.527 0.000 0.000 0.331 88 F C 1.786 177.668 175.800 0.137 0.000 1.060 88 F CA -0.739 57.365 58.000 0.174 0.000 0.989 88 F CB 1.195 40.312 39.000 0.195 0.000 1.245 88 F HN 0.597 nan 8.300 nan 0.000 0.486 89 S N -0.033 115.959 115.700 0.486 0.000 2.392 89 S HA -0.254 4.217 4.470 0.000 0.000 0.232 89 S C 0.868 175.597 174.600 0.214 0.000 1.041 89 S CA 1.906 60.277 58.200 0.284 0.000 1.026 89 S CB -0.462 62.905 63.200 0.278 0.000 0.845 89 S HN 0.758 nan 8.310 nan 0.000 0.465 90 D N -1.025 119.516 120.400 0.236 0.000 2.500 90 D HA 0.250 4.891 4.640 0.000 0.000 0.217 90 D C 0.361 176.722 176.300 0.101 0.000 1.159 90 D CA 0.268 54.343 54.000 0.126 0.000 0.828 90 D CB 0.346 41.188 40.800 0.069 0.000 1.039 90 D HN 0.388 nan 8.370 nan 0.000 0.512 91 T N 0.538 115.201 114.554 0.181 0.000 3.087 91 T HA 0.372 4.722 4.350 0.000 0.000 0.351 91 T C -3.241 171.622 174.700 0.272 0.000 1.520 91 T CA -1.120 61.073 62.100 0.154 0.000 1.111 91 T CB 2.103 70.999 68.868 0.046 0.000 1.353 91 T HN -0.218 nan 8.240 nan 0.000 0.481 92 P HA 0.471 nan 4.420 nan 0.000 0.280 92 P C -0.906 176.597 177.300 0.339 0.000 1.244 92 P CA -0.217 63.126 63.100 0.405 0.000 0.784 92 P CB 0.907 32.845 31.700 0.396 0.000 0.913 93 E N 2.025 122.420 120.200 0.326 0.000 2.256 93 E HA 0.378 4.728 4.350 0.000 0.000 0.267 93 E C -0.696 175.916 176.600 0.020 0.000 0.892 93 E CA -0.759 55.756 56.400 0.192 0.000 0.775 93 E CB 2.736 32.590 29.700 0.256 0.000 1.207 93 E HN 0.405 nan 8.360 nan 0.000 0.420 94 K N 3.664 124.061 120.400 -0.006 0.000 2.640 94 K HA 0.375 4.695 4.320 0.000 0.000 0.245 94 K C -1.010 175.534 176.600 -0.092 0.000 0.962 94 K CA -0.449 55.777 56.287 -0.102 0.000 0.896 94 K CB 0.403 32.875 32.500 -0.047 0.000 1.147 94 K HN 0.467 nan 8.250 nan 0.000 0.445 95 L N 1.232 122.360 121.223 -0.158 0.000 2.342 95 L HA 0.738 5.078 4.340 0.000 0.000 0.271 95 L C -0.807 175.875 176.870 -0.313 0.000 1.008 95 L CA -1.297 53.431 54.840 -0.186 0.000 0.818 95 L CB 1.852 43.813 42.059 -0.163 0.000 1.296 95 L HN 0.127 nan 8.230 nan 0.000 0.427 96 V N 3.946 123.685 119.914 -0.292 0.000 2.370 96 V HA 0.436 4.556 4.120 0.000 0.000 0.279 96 V C 0.133 175.941 176.094 -0.476 0.000 1.029 96 V CA -0.094 61.985 62.300 -0.367 0.000 0.870 96 V CB 1.501 33.187 31.823 -0.228 0.000 0.984 96 V HN 0.587 nan 8.190 nan 0.000 0.451 97 I N 8.149 128.246 120.570 -0.788 0.000 2.390 97 I HA 0.354 4.524 4.170 0.000 0.000 0.283 97 I C -2.273 173.493 176.117 -0.585 0.000 1.016 97 I CA -1.935 58.892 61.300 -0.789 0.000 1.151 97 I CB 2.372 39.578 38.000 -1.324 0.000 1.293 97 I HN 0.424 nan 8.210 nan 0.000 0.458 98 P HA 0.053 nan 4.420 nan 0.000 0.275 98 P C 0.018 177.203 177.300 -0.192 0.000 1.227 98 P CA -0.051 62.853 63.100 -0.325 0.000 0.781 98 P CB 0.782 32.373 31.700 -0.182 0.000 0.906 99 Y N 2.243 122.540 120.300 -0.004 0.000 2.151 99 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 99 Y C 2.494 178.324 175.900 -0.116 0.000 1.166 99 Y CA 2.068 60.148 58.100 -0.034 0.000 1.163 99 Y CB -1.736 36.678 38.460 -0.077 0.000 0.974 99 Y HN 0.464 nan 8.280 nan 0.000 0.511 100 N N 0.569 119.292 118.700 0.038 0.000 2.348 100 N HA -0.149 4.592 4.740 0.000 0.000 0.185 100 N C 1.624 177.129 175.510 -0.009 0.000 1.019 100 N CA 1.354 54.383 53.050 -0.035 0.000 0.880 100 N CB -0.456 38.020 38.487 -0.017 0.000 0.965 100 N HN 0.389 nan 8.380 nan 0.000 0.437 101 A N 0.801 123.644 122.820 0.038 0.000 2.132 101 A HA 0.246 4.567 4.320 0.000 0.000 0.213 101 A C 1.261 178.957 177.584 0.186 0.000 1.154 101 A CA -0.310 51.790 52.037 0.104 0.000 0.753 101 A CB -0.145 18.933 19.000 0.130 0.000 0.826 101 A HN 0.241 nan 8.150 nan 0.000 0.469 102 I N 0.452 121.127 120.570 0.175 0.000 2.588 102 I HA 0.073 4.244 4.170 0.000 0.000 0.283 102 I C 1.594 177.881 176.117 0.283 0.000 1.119 102 I CA 0.037 61.502 61.300 0.275 0.000 1.419 102 I CB 0.980 39.151 38.000 0.286 0.000 1.394 102 I HN 0.469 nan 8.210 nan 0.000 0.562 103 R N 4.016 124.734 120.500 0.363 0.000 2.446 103 R HA 0.410 4.750 4.340 0.000 0.000 0.254 103 R C 0.193 176.707 176.300 0.357 0.000 0.918 103 R CA -0.116 56.216 56.100 0.387 0.000 1.069 103 R CB 0.733 31.179 30.300 0.244 0.000 1.194 103 R HN 0.709 nan 8.270 nan 0.000 0.534 104 G N 0.750 109.745 108.800 0.324 0.000 2.768 104 G HA2 0.446 4.407 3.960 0.000 0.000 0.297 104 G HA3 0.446 4.407 3.960 0.000 0.000 0.297 104 G C -2.252 172.615 174.900 -0.056 0.000 1.430 104 G CA -0.603 44.509 45.100 0.019 0.000 1.030 104 G HN 0.109 nan 8.290 nan 0.000 0.553 105 F N 2.542 122.128 119.950 -0.607 0.000 2.536 105 F HA 0.737 5.264 4.527 0.000 0.000 0.322 105 F C -1.508 173.904 175.800 -0.648 0.000 1.144 105 F CA -0.961 56.828 58.000 -0.350 0.000 0.924 105 F CB 1.600 40.528 39.000 -0.121 0.000 1.181 105 F HN 0.447 nan 8.300 nan 0.000 0.438 106 Y N 4.290 124.529 120.300 -0.100 0.000 2.346 106 Y HA 0.327 4.878 4.550 0.000 0.000 0.332 106 Y C -0.817 175.049 175.900 -0.055 0.000 0.985 106 Y CA -1.186 56.875 58.100 -0.065 0.000 1.112 106 Y CB 1.505 39.858 38.460 -0.178 0.000 1.170 106 Y HN 0.424 nan 8.280 nan 0.000 0.447 107 D N 4.902 125.447 120.400 0.241 0.000 2.440 107 D HA 0.327 4.967 4.640 0.000 0.000 0.239 107 D C -2.399 173.928 176.300 0.045 0.000 1.084 107 D CA -2.394 51.737 54.000 0.218 0.000 0.843 107 D CB 2.574 43.703 40.800 0.549 0.000 1.097 107 D HN 0.224 nan 8.370 nan 0.000 0.531 108 P HA -0.065 nan 4.420 nan 0.000 0.221 108 P C 1.529 178.810 177.300 -0.032 0.000 1.155 108 P CA 0.681 63.699 63.100 -0.136 0.000 0.812 108 P CB 0.214 31.795 31.700 -0.199 0.000 0.801 109 S N -0.120 115.556 115.700 -0.040 0.000 2.387 109 S HA -0.148 4.323 4.470 0.000 0.000 0.230 109 S C 1.516 176.086 174.600 -0.050 0.000 1.035 109 S CA 1.913 60.086 58.200 -0.045 0.000 1.014 109 S CB -1.709 61.369 63.200 -0.203 0.000 0.836 109 S HN 0.161 nan 8.310 nan 0.000 0.466 110 V N -2.469 117.459 119.914 0.024 0.000 3.166 110 V HA 0.468 4.588 4.120 0.000 0.000 0.332 110 V C 0.158 176.327 176.094 0.124 0.000 1.434 110 V CA -0.234 62.110 62.300 0.074 0.000 1.121 110 V CB -1.628 30.276 31.823 0.133 0.000 1.062 110 V HN 0.411 nan 8.190 nan 0.000 0.489 111 N N 1.397 120.156 118.700 0.099 0.000 2.650 111 N HA -0.265 4.476 4.740 0.000 0.000 0.272 111 N C -0.907 174.710 175.510 0.179 0.000 1.058 111 N CA 0.678 53.785 53.050 0.094 0.000 0.765 111 N CB -1.167 37.351 38.487 0.052 0.000 0.902 111 N HN 0.848 nan 8.380 nan 0.000 0.551 112 F N 1.279 121.267 119.950 0.062 0.000 2.495 112 F HA 0.600 5.128 4.527 0.000 0.000 0.327 112 F C -0.076 175.777 175.800 0.088 0.000 1.103 112 F CA -0.993 57.050 58.000 0.073 0.000 0.949 112 F CB 1.533 40.598 39.000 0.107 0.000 1.142 112 F HN 0.245 nan 8.300 nan 0.000 0.457 113 E N 6.851 126.558 120.200 -0.821 0.000 2.290 113 E HA 0.531 4.882 4.350 0.000 0.000 0.274 113 E C -2.151 173.916 176.600 -0.888 0.000 0.889 113 E CA -0.652 55.351 56.400 -0.661 0.000 0.760 113 E CB 1.737 31.323 29.700 -0.189 0.000 1.206 113 E HN 0.791 nan 8.360 nan 0.000 0.419 114 L N 3.002 123.744 121.223 -0.802 0.000 2.354 114 L HA 0.611 4.951 4.340 0.000 0.000 0.269 114 L C -0.517 175.905 176.870 -0.746 0.000 1.005 114 L CA -0.733 53.668 54.840 -0.732 0.000 0.819 114 L CB 2.218 43.930 42.059 -0.579 0.000 1.311 114 L HN 0.644 nan 8.230 nan 0.000 0.423 115 E N 1.360 121.065 120.200 -0.825 0.000 2.331 115 E HA 0.598 4.948 4.350 0.000 0.000 0.275 115 E C -1.790 174.372 176.600 -0.730 0.000 0.895 115 E CA -0.525 55.528 56.400 -0.579 0.000 0.753 115 E CB 2.574 32.122 29.700 -0.253 0.000 1.216 115 E HN 0.228 nan 8.360 nan 0.000 0.434 116 F N 0.413 120.362 119.950 -0.001 0.000 2.631 116 F HA 0.380 4.907 4.527 0.000 0.000 0.328 116 F C -0.114 175.704 175.800 0.030 0.000 1.067 116 F CA -0.943 57.066 58.000 0.015 0.000 0.969 116 F CB 1.270 40.287 39.000 0.028 0.000 1.332 116 F HN 0.174 nan 8.300 nan 0.000 0.490 117 D N 2.060 122.605 120.400 0.243 0.000 2.359 117 D HA 0.449 5.089 4.640 0.000 0.000 0.230 117 D C -0.244 176.134 176.300 0.130 0.000 1.118 117 D CA 0.132 54.218 54.000 0.142 0.000 0.844 117 D CB 1.481 42.343 40.800 0.102 0.000 1.059 117 D HN 0.329 nan 8.370 nan 0.000 0.493 118 V N 0.000 119.981 119.914 0.112 0.000 2.409 118 V HA 0.000 4.120 4.120 0.000 0.000 0.244 118 V CA 0.000 62.352 62.300 0.087 0.000 1.235 118 V CB 0.000 31.882 31.823 0.098 0.000 1.184 118 V HN 0.000 nan 8.190 nan 0.000 0.556