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 2qgp_1_C DATA FIRST_RESID 6 DATA SEQUENCE VEVSEQEVKR EKEKARELRR SQWWKNRIAR GICHYCGEIF PPEELTXDHL DATA SEQUENCE VPVVRGGKST RGNVVPACKE CNNRKKYLLP VEWEEYLDS 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 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.087 176.094 -0.012 0.000 1.182 6 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 6 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 7 E N -0.076 120.115 120.200 -0.014 0.000 2.331 7 E HA 0.629 4.979 4.350 -0.000 0.000 0.243 7 E C -0.366 176.221 176.600 -0.021 0.000 0.925 7 E CA -0.585 55.803 56.400 -0.019 0.000 0.760 7 E CB 1.931 31.620 29.700 -0.017 0.000 1.254 7 E HN 0.088 nan 8.360 nan 0.000 0.419 8 V N 1.930 121.828 119.914 -0.026 0.000 3.432 8 V HA 0.001 4.121 4.120 -0.000 0.000 0.304 8 V C 1.487 177.565 176.094 -0.027 0.000 1.107 8 V CA 0.489 62.773 62.300 -0.027 0.000 1.153 8 V CB 0.820 32.624 31.823 -0.033 0.000 1.072 8 V HN 0.906 nan 8.190 nan 0.000 0.485 9 S N 1.628 117.313 115.700 -0.025 0.000 2.465 9 S HA -0.070 4.400 4.470 -0.000 0.000 0.215 9 S C 0.998 175.582 174.600 -0.027 0.000 1.438 9 S CA 1.206 59.392 58.200 -0.023 0.000 1.223 9 S CB -0.058 63.130 63.200 -0.021 0.000 0.636 9 S HN 0.870 nan 8.310 nan 0.000 0.421 10 E N -1.066 119.119 120.200 -0.025 0.000 2.505 10 E HA 0.154 4.504 4.350 -0.000 0.000 0.212 10 E C 1.975 178.559 176.600 -0.027 0.000 0.825 10 E CA 0.421 56.805 56.400 -0.027 0.000 1.333 10 E CB -0.671 29.016 29.700 -0.023 0.000 1.319 10 E HN 0.671 nan 8.360 nan 0.000 0.658 11 Q N 0.570 120.356 119.800 -0.023 0.000 2.016 11 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 11 Q C 1.484 177.469 176.000 -0.025 0.000 0.978 11 Q CA 1.525 57.315 55.803 -0.022 0.000 0.833 11 Q CB 0.033 28.760 28.738 -0.018 0.000 0.895 11 Q HN 0.148 nan 8.270 nan 0.000 0.427 12 E N -0.053 120.130 120.200 -0.028 0.000 2.051 12 E HA -0.144 4.206 4.350 -0.000 0.000 0.192 12 E C 2.138 178.713 176.600 -0.042 0.000 0.991 12 E CA 1.132 57.513 56.400 -0.032 0.000 0.799 12 E CB -0.179 29.502 29.700 -0.031 0.000 0.748 12 E HN 0.243 nan 8.360 nan 0.000 0.449 13 V N 1.957 121.843 119.914 -0.047 0.000 2.660 13 V HA -0.233 3.886 4.120 -0.000 0.000 0.257 13 V C 2.247 178.307 176.094 -0.056 0.000 1.088 13 V CA 1.432 63.695 62.300 -0.061 0.000 1.106 13 V CB -0.387 31.401 31.823 -0.058 0.000 0.686 13 V HN 0.137 nan 8.190 nan 0.000 0.481 14 K N -0.019 120.356 120.400 -0.041 0.000 2.076 14 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 14 K C 1.244 177.825 176.600 -0.032 0.000 1.051 14 K CA 0.500 56.767 56.287 -0.034 0.000 0.949 14 K CB -0.096 32.389 32.500 -0.025 0.000 0.726 14 K HN 0.441 nan 8.250 nan 0.000 0.443 15 R N 0.959 121.440 120.500 -0.032 0.000 2.707 15 R HA 0.017 4.357 4.340 -0.000 0.000 0.270 15 R C 0.368 176.647 176.300 -0.035 0.000 1.083 15 R CA 0.130 56.214 56.100 -0.028 0.000 1.182 15 R CB 0.258 30.543 30.300 -0.025 0.000 1.084 15 R HN 0.180 nan 8.270 nan 0.000 0.528 16 E N -0.608 119.576 120.200 -0.027 0.000 3.253 16 E HA -0.324 4.025 4.350 -0.000 0.000 0.284 16 E C 0.419 177.000 176.600 -0.032 0.000 0.958 16 E CA 1.240 57.626 56.400 -0.024 0.000 0.917 16 E CB -0.491 29.188 29.700 -0.034 0.000 1.466 16 E HN 0.335 nan 8.360 nan 0.000 0.455 17 K N 0.529 120.908 120.400 -0.034 0.000 2.412 17 K HA 0.047 4.367 4.320 -0.000 0.000 0.202 17 K C 1.506 178.095 176.600 -0.018 0.000 1.102 17 K CA 1.119 57.386 56.287 -0.034 0.000 1.027 17 K CB 0.580 33.053 32.500 -0.044 0.000 0.931 17 K HN 0.333 nan 8.250 nan 0.000 0.557 18 E N -1.397 118.792 120.200 -0.017 0.000 2.441 18 E HA 0.092 4.442 4.350 -0.000 0.000 0.212 18 E C 1.478 178.070 176.600 -0.014 0.000 0.840 18 E CA -0.150 56.242 56.400 -0.014 0.000 1.143 18 E CB -0.023 29.670 29.700 -0.013 0.000 1.153 18 E HN -0.009 nan 8.360 nan 0.000 0.539 19 K N 0.953 121.345 120.400 -0.013 0.000 2.432 19 K HA 0.127 4.447 4.320 -0.000 0.000 0.196 19 K C 1.709 178.300 176.600 -0.016 0.000 1.038 19 K CA 0.832 57.111 56.287 -0.013 0.000 0.986 19 K CB 0.050 32.543 32.500 -0.012 0.000 0.782 19 K HN 0.214 nan 8.250 nan 0.000 0.485 20 A N 1.269 124.081 122.820 -0.013 0.000 1.878 20 A HA -0.006 4.314 4.320 -0.000 0.000 0.213 20 A C 1.879 179.409 177.584 -0.090 0.000 1.192 20 A CA 0.385 52.400 52.037 -0.037 0.000 0.619 20 A CB -0.164 18.854 19.000 0.029 0.000 0.837 20 A HN 0.188 nan 8.150 nan 0.000 0.446 21 R N 0.399 120.866 120.500 -0.054 0.000 2.152 21 R HA -0.106 4.233 4.340 -0.000 0.000 0.232 21 R C 1.338 177.622 176.300 -0.026 0.000 1.117 21 R CA 1.342 57.413 56.100 -0.047 0.000 0.981 21 R CB -0.355 29.933 30.300 -0.020 0.000 0.870 21 R HN 0.676 nan 8.270 nan 0.000 0.451 22 E N 0.475 120.665 120.200 -0.017 0.000 2.427 22 E HA -0.019 4.331 4.350 -0.000 0.000 0.196 22 E C 1.814 178.425 176.600 0.019 0.000 1.028 22 E CA 0.213 56.616 56.400 0.005 0.000 0.864 22 E CB 0.136 29.837 29.700 0.002 0.000 0.813 22 E HN 0.263 nan 8.360 nan 0.000 0.514 23 L N 0.191 121.408 121.223 -0.010 0.000 2.202 23 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 23 L C 2.065 178.983 176.870 0.081 0.000 1.083 23 L CA 0.521 55.383 54.840 0.035 0.000 0.790 23 L CB 0.094 42.128 42.059 -0.040 0.000 0.942 23 L HN -0.003 nan 8.230 nan 0.000 0.452 24 R N -0.467 119.985 120.500 -0.079 0.000 2.293 24 R HA -0.131 4.209 4.340 -0.000 0.000 0.219 24 R C 1.628 178.060 176.300 0.220 0.000 1.091 24 R CA 0.639 56.758 56.100 0.033 0.000 1.004 24 R CB -0.085 30.188 30.300 -0.044 0.000 0.865 24 R HN 0.136 nan 8.270 nan 0.000 0.469 25 R N 0.218 120.804 120.500 0.143 0.000 2.312 25 R HA 0.079 4.418 4.340 -0.000 0.000 0.205 25 R C 0.432 176.822 176.300 0.149 0.000 0.904 25 R CA 0.121 56.298 56.100 0.129 0.000 1.052 25 R CB 0.478 30.825 30.300 0.079 0.000 1.014 25 R HN 0.131 nan 8.270 nan 0.000 0.503 26 S N -0.631 115.192 115.700 0.205 0.000 2.603 26 S HA 0.035 4.505 4.470 -0.000 0.000 0.268 26 S C 1.087 175.831 174.600 0.240 0.000 1.317 26 S CA -0.635 57.697 58.200 0.220 0.000 1.012 26 S CB 1.488 64.858 63.200 0.284 0.000 0.926 26 S HN 0.022 nan 8.310 nan 0.000 0.539 27 Q N 0.384 120.304 119.800 0.200 0.000 2.119 27 Q HA -0.023 4.317 4.340 -0.000 0.000 0.201 27 Q C 1.629 177.749 176.000 0.200 0.000 0.972 27 Q CA 1.898 57.796 55.803 0.159 0.000 0.847 27 Q CB -0.608 28.204 28.738 0.123 0.000 0.903 27 Q HN 0.930 nan 8.270 nan 0.000 0.433 28 W N -0.201 121.148 121.300 0.082 0.000 2.298 28 W HA -0.267 4.393 4.660 -0.000 0.000 0.328 28 W C 1.991 178.577 176.519 0.112 0.000 1.259 28 W CA 2.208 59.606 57.345 0.088 0.000 1.251 28 W CB -0.997 28.530 29.460 0.112 0.000 1.161 28 W HN 0.368 nan 8.180 nan 0.000 0.466 29 W N 1.544 122.864 121.300 0.032 0.000 2.358 29 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 29 W C 2.120 178.514 176.519 -0.208 0.000 1.208 29 W CA 2.114 59.293 57.345 -0.277 0.000 1.274 29 W CB -0.472 28.987 29.460 -0.000 0.000 1.138 29 W HN -0.022 nan 8.180 nan 0.000 0.515 30 K N 0.224 120.597 120.400 -0.046 0.000 2.032 30 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 30 K C 1.644 178.109 176.600 -0.226 0.000 1.048 30 K CA 2.191 58.409 56.287 -0.116 0.000 0.927 30 K CB -0.473 32.034 32.500 0.011 0.000 0.712 30 K HN 0.267 nan 8.250 nan 0.000 0.441 31 N N -0.051 118.532 118.700 -0.195 0.000 2.188 31 N HA -0.100 4.640 4.740 -0.000 0.000 0.184 31 N C 1.648 176.961 175.510 -0.329 0.000 1.018 31 N CA 0.429 53.359 53.050 -0.199 0.000 0.858 31 N CB 0.081 38.497 38.487 -0.119 0.000 0.989 31 N HN 0.015 nan 8.380 nan 0.000 0.426 32 R N 1.311 121.484 120.500 -0.545 0.000 2.152 32 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 32 R C 2.076 177.990 176.300 -0.644 0.000 1.117 32 R CA 0.841 56.531 56.100 -0.683 0.000 0.981 32 R CB -0.672 28.968 30.300 -1.101 0.000 0.870 32 R HN 0.550 nan 8.270 nan 0.000 0.451 33 I N -3.489 116.671 120.570 -0.684 0.000 3.427 33 I HA 0.210 4.379 4.170 -0.000 0.000 0.288 33 I C 1.987 177.947 176.117 -0.262 0.000 1.249 33 I CA 0.673 61.678 61.300 -0.493 0.000 1.421 33 I CB -0.298 37.398 38.000 -0.507 0.000 1.086 33 I HN -0.154 nan 8.210 nan 0.000 0.448 34 A N 2.679 125.358 122.820 -0.237 0.000 1.858 34 A HA -0.139 4.180 4.320 -0.000 0.000 0.216 34 A C 2.507 180.020 177.584 -0.118 0.000 1.190 34 A CA 1.534 53.487 52.037 -0.140 0.000 0.617 34 A CB -0.664 18.265 19.000 -0.120 0.000 0.827 34 A HN 0.414 nan 8.150 nan 0.000 0.443 35 R N -1.483 118.932 120.500 -0.141 0.000 2.103 35 R HA -0.093 4.247 4.340 -0.000 0.000 0.242 35 R C 1.584 177.837 176.300 -0.078 0.000 1.142 35 R CA 1.062 57.099 56.100 -0.106 0.000 0.960 35 R CB -0.590 29.637 30.300 -0.122 0.000 0.858 35 R HN 0.920 nan 8.270 nan 0.000 0.439 36 G N 0.647 109.392 108.800 -0.093 0.000 2.143 36 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.248 36 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.248 36 G C 0.131 175.079 174.900 0.080 0.000 0.991 36 G CA 0.085 45.180 45.100 -0.008 0.000 0.689 36 G HN 0.268 nan 8.290 nan 0.000 0.522 37 I N 0.962 121.543 120.570 0.018 0.000 2.337 37 I HA 0.297 4.467 4.170 -0.000 0.000 0.291 37 I C 1.397 177.580 176.117 0.110 0.000 1.046 37 I CA -0.829 60.513 61.300 0.069 0.000 1.324 37 I CB 1.058 39.060 38.000 0.003 0.000 1.409 37 I HN 0.249 nan 8.210 nan 0.000 0.494 38 C N 6.579 126.027 119.300 0.247 0.000 2.632 38 C HA 0.069 4.529 4.460 -0.000 0.000 0.415 38 C C 2.006 177.094 174.990 0.163 0.000 1.332 38 C CA -0.059 59.092 59.018 0.222 0.000 1.874 38 C CB -0.355 27.583 27.740 0.329 0.000 2.596 38 C HN 0.941 nan 8.230 nan 0.000 0.590 39 H N 3.222 122.299 119.070 0.011 0.000 2.387 39 H HA -0.109 4.447 4.556 -0.000 0.000 0.299 39 H C 0.914 176.112 175.328 -0.216 0.000 1.099 39 H CA 2.897 58.852 56.048 -0.155 0.000 1.315 39 H CB -0.151 29.419 29.762 -0.321 0.000 1.380 39 H HN 0.884 nan 8.280 nan 0.000 0.513 40 Y N -0.640 119.684 120.300 0.040 0.000 2.163 40 Y HA -0.090 4.460 4.550 -0.000 0.000 0.288 40 Y C 3.211 179.058 175.900 -0.087 0.000 1.112 40 Y CA 1.226 59.300 58.100 -0.044 0.000 1.104 40 Y CB -0.760 37.793 38.460 0.154 0.000 1.016 40 Y HN 0.509 nan 8.280 nan 0.000 0.497 41 C N -1.104 118.303 119.300 0.179 0.000 2.594 41 C HA 0.554 5.014 4.460 -0.000 0.000 0.265 41 C C 2.135 177.152 174.990 0.046 0.000 1.351 41 C CA 0.010 59.067 59.018 0.065 0.000 1.744 41 C CB -0.618 27.201 27.740 0.133 0.000 1.890 41 C HN 0.834 nan 8.230 nan 0.000 0.551 42 G N 0.549 109.393 108.800 0.072 0.000 2.168 42 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.263 42 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.263 42 G C -0.142 174.784 174.900 0.044 0.000 0.977 42 G CA 0.602 45.722 45.100 0.033 0.000 0.659 42 G HN 0.663 nan 8.290 nan 0.000 0.533 43 E N -0.352 119.911 120.200 0.105 0.000 2.349 43 E HA 0.545 4.894 4.350 -0.000 0.000 0.262 43 E C 0.915 177.442 176.600 -0.121 0.000 1.088 43 E CA -0.477 55.881 56.400 -0.070 0.000 0.899 43 E CB 0.982 30.564 29.700 -0.196 0.000 1.044 43 E HN 0.409 nan 8.360 nan 0.000 0.420 44 I N 1.816 122.182 120.570 -0.339 0.000 2.428 44 I HA 0.306 4.476 4.170 -0.000 0.000 0.296 44 I C -0.326 175.481 176.117 -0.516 0.000 0.985 44 I CA -0.239 60.922 61.300 -0.231 0.000 1.260 44 I CB 0.446 38.358 38.000 -0.147 0.000 1.389 44 I HN 0.245 nan 8.210 nan 0.000 0.484 45 F N 4.792 124.733 119.950 -0.016 0.000 2.643 45 F HA 0.531 5.057 4.527 -0.000 0.000 0.314 45 F C -2.404 173.382 175.800 -0.023 0.000 1.096 45 F CA -2.141 55.855 58.000 -0.007 0.000 0.953 45 F CB 1.253 40.258 39.000 0.009 0.000 1.345 45 F HN 0.218 nan 8.300 nan 0.000 0.468 46 P HA 0.238 nan 4.420 nan 0.000 0.277 46 P C -2.493 174.847 177.300 0.068 0.000 1.240 46 P CA -1.436 61.717 63.100 0.087 0.000 0.798 46 P CB 1.148 32.889 31.700 0.069 0.000 0.979 47 P HA -0.253 nan 4.420 nan 0.000 0.218 47 P C 1.223 178.525 177.300 0.003 0.000 1.154 47 P CA 1.870 64.957 63.100 -0.021 0.000 0.872 47 P CB -0.002 31.677 31.700 -0.035 0.000 0.790 48 E N -0.345 119.869 120.200 0.023 0.000 2.038 48 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 48 E C 1.490 178.107 176.600 0.030 0.000 1.000 48 E CA 1.037 57.456 56.400 0.032 0.000 0.803 48 E CB -0.963 28.758 29.700 0.034 0.000 0.750 48 E HN 0.338 nan 8.360 nan 0.000 0.448 49 E N 0.282 120.501 120.200 0.031 0.000 2.405 49 E HA 0.002 4.352 4.350 -0.000 0.000 0.194 49 E C -0.492 176.061 176.600 -0.078 0.000 1.149 49 E CA 0.202 56.601 56.400 -0.003 0.000 0.933 49 E CB -0.094 29.628 29.700 0.037 0.000 1.028 49 E HN 0.082 nan 8.360 nan 0.000 0.487 50 L N 0.840 122.044 121.223 -0.032 0.000 2.356 50 L HA 0.237 4.577 4.340 -0.000 0.000 0.277 50 L C 0.441 177.359 176.870 0.079 0.000 0.996 50 L CA -0.432 54.386 54.840 -0.036 0.000 0.822 50 L CB 1.760 43.782 42.059 -0.063 0.000 1.256 50 L HN -0.084 nan 8.230 nan 0.000 0.413 54 H N 4.545 123.638 119.070 0.038 0.000 2.517 54 H HA 0.222 4.777 4.556 -0.000 0.000 0.317 54 H C 0.826 176.190 175.328 0.060 0.000 1.080 54 H CA -0.691 55.374 56.048 0.027 0.000 1.301 54 H CB 1.763 31.521 29.762 -0.007 0.000 1.425 54 H HN 0.342 nan 8.280 nan 0.000 0.471 55 L N 2.762 124.083 121.223 0.162 0.000 1.961 55 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 55 L C 0.896 177.845 176.870 0.132 0.000 1.075 55 L CA 1.238 56.174 54.840 0.161 0.000 0.749 55 L CB -0.213 41.922 42.059 0.128 0.000 0.890 55 L HN 0.284 nan 8.230 nan 0.000 0.433 56 V N 1.563 121.543 119.914 0.109 0.000 2.408 56 V HA 0.174 4.294 4.120 -0.000 0.000 0.267 56 V C -2.054 174.073 176.094 0.054 0.000 1.047 56 V CA -1.440 60.901 62.300 0.069 0.000 0.937 56 V CB 0.851 32.705 31.823 0.051 0.000 0.999 56 V HN 0.161 nan 8.190 nan 0.000 0.472 57 P HA -0.004 nan 4.420 nan 0.000 0.264 57 P C 1.158 178.394 177.300 -0.106 0.000 1.183 57 P CA 0.060 63.133 63.100 -0.045 0.000 0.763 57 P CB 0.565 32.239 31.700 -0.044 0.000 0.807 58 V N 2.434 122.204 119.914 -0.240 0.000 2.370 58 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 58 V C 1.786 177.804 176.094 -0.126 0.000 1.068 58 V CA 2.152 64.313 62.300 -0.231 0.000 1.061 58 V CB -1.848 29.774 31.823 -0.335 0.000 0.656 58 V HN 0.315 nan 8.190 nan 0.000 0.455 59 V N 0.699 120.548 119.914 -0.108 0.000 2.255 59 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 59 V C 2.593 178.656 176.094 -0.050 0.000 1.051 59 V CA 2.436 64.694 62.300 -0.071 0.000 1.018 59 V CB -1.043 30.744 31.823 -0.060 0.000 0.641 59 V HN 0.493 nan 8.190 nan 0.000 0.445 60 R N 0.696 121.171 120.500 -0.043 0.000 2.386 60 R HA 0.224 4.564 4.340 -0.000 0.000 0.216 60 R C 1.462 177.748 176.300 -0.023 0.000 1.119 60 R CA 0.662 56.746 56.100 -0.026 0.000 1.158 60 R CB -0.446 29.844 30.300 -0.016 0.000 1.057 60 R HN 0.702 nan 8.270 nan 0.000 0.489 61 G N -0.155 108.625 108.800 -0.033 0.000 2.157 61 G HA2 -0.238 3.721 3.960 -0.000 0.000 0.239 61 G HA3 -0.238 3.721 3.960 -0.000 0.000 0.239 61 G C 0.481 175.366 174.900 -0.025 0.000 0.982 61 G CA -0.335 44.749 45.100 -0.027 0.000 0.650 61 G HN 0.566 nan 8.290 nan 0.000 0.527 62 G N 0.041 108.821 108.800 -0.033 0.000 2.559 62 G HA2 0.446 4.405 3.960 -0.000 0.000 0.235 62 G HA3 0.446 4.405 3.960 -0.000 0.000 0.235 62 G C 0.168 175.058 174.900 -0.017 0.000 1.266 62 G CA 0.116 45.208 45.100 -0.014 0.000 0.847 62 G HN 0.322 nan 8.290 nan 0.000 0.583 63 K N 0.602 121.020 120.400 0.030 0.000 2.166 63 K HA 0.416 4.735 4.320 -0.000 0.000 0.245 63 K C -0.250 176.411 176.600 0.101 0.000 0.967 63 K CA -0.870 55.435 56.287 0.030 0.000 0.863 63 K CB 1.903 34.410 32.500 0.011 0.000 1.107 63 K HN 0.259 nan 8.250 nan 0.000 0.436 64 S N 1.501 117.248 115.700 0.079 0.000 3.681 64 S HA 0.143 4.613 4.470 -0.000 0.000 0.203 64 S C 0.012 174.610 174.600 -0.003 0.000 1.408 64 S CA -0.494 57.770 58.200 0.107 0.000 0.942 64 S CB -0.302 62.956 63.200 0.098 0.000 1.437 64 S HN 0.626 nan 8.310 nan 0.000 0.482 65 T N -1.495 113.043 114.554 -0.027 0.000 2.916 65 T HA 0.468 4.818 4.350 -0.000 0.000 0.292 65 T C 0.966 175.570 174.700 -0.160 0.000 1.064 65 T CA -1.101 60.938 62.100 -0.101 0.000 1.011 65 T CB 1.223 70.042 68.868 -0.082 0.000 1.152 65 T HN 0.224 nan 8.240 nan 0.000 0.510 66 R N 0.331 120.629 120.500 -0.337 0.000 2.152 66 R HA 0.023 4.363 4.340 -0.000 0.000 0.232 66 R C 2.066 178.262 176.300 -0.173 0.000 1.117 66 R CA 1.249 57.029 56.100 -0.534 0.000 0.981 66 R CB -0.565 29.197 30.300 -0.898 0.000 0.870 66 R HN 0.840 nan 8.270 nan 0.000 0.451 67 G N -0.448 108.279 108.800 -0.122 0.000 3.262 67 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.228 67 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.228 67 G C 0.620 175.515 174.900 -0.007 0.000 1.197 67 G CA -0.143 44.930 45.100 -0.045 0.000 0.819 67 G HN 0.338 nan 8.290 nan 0.000 0.531 68 N N -0.888 117.811 118.700 -0.001 0.000 1.941 68 N HA -0.008 4.731 4.740 -0.000 0.000 0.229 68 N C -0.068 175.447 175.510 0.009 0.000 1.397 68 N CA 0.113 53.180 53.050 0.028 0.000 0.824 68 N CB 1.377 39.899 38.487 0.057 0.000 1.083 68 N HN 0.100 nan 8.380 nan 0.000 0.488 69 V N -0.298 119.607 119.914 -0.014 0.000 2.715 69 V HA 0.852 4.972 4.120 -0.000 0.000 0.310 69 V C -0.373 175.785 176.094 0.107 0.000 1.054 69 V CA -0.581 61.662 62.300 -0.096 0.000 0.928 69 V CB 1.705 33.334 31.823 -0.323 0.000 1.007 69 V HN -0.181 nan 8.190 nan 0.000 0.437 70 V N 4.170 124.129 119.914 0.076 0.000 3.048 70 V HA 0.665 4.785 4.120 -0.000 0.000 0.303 70 V C -2.649 173.609 176.094 0.273 0.000 1.214 70 V CA -1.814 60.552 62.300 0.111 0.000 0.984 70 V CB 3.172 34.770 31.823 -0.375 0.000 1.054 70 V HN 1.039 nan 8.190 nan 0.000 0.430 71 P HA 0.449 nan 4.420 nan 0.000 0.271 71 P C -1.070 176.345 177.300 0.192 0.000 1.216 71 P CA 0.065 63.280 63.100 0.192 0.000 0.771 71 P CB 1.367 32.913 31.700 -0.256 0.000 0.864 72 A N 3.038 125.983 122.820 0.207 0.000 2.539 72 A HA 0.599 4.919 4.320 -0.000 0.000 0.296 72 A C 0.006 177.601 177.584 0.018 0.000 1.073 72 A CA -0.594 51.578 52.037 0.226 0.000 0.700 72 A CB 0.801 20.028 19.000 0.380 0.000 1.296 72 A HN 0.744 nan 8.150 nan 0.000 0.405 73 C N 0.496 119.717 119.300 -0.132 0.000 2.422 73 C HA 0.664 5.123 4.460 -0.000 0.000 0.364 73 C C 1.568 176.439 174.990 -0.200 0.000 1.251 73 C CA -0.596 58.162 59.018 -0.435 0.000 2.441 73 C CB 0.329 27.363 27.740 -1.177 0.000 2.393 73 C HN 0.952 nan 8.230 nan 0.000 0.606 74 K N 0.771 121.058 120.400 -0.188 0.000 2.089 74 K HA -0.130 4.190 4.320 -0.000 0.000 0.210 74 K C 2.008 178.580 176.600 -0.046 0.000 1.048 74 K CA 1.886 58.128 56.287 -0.076 0.000 0.926 74 K CB -0.340 32.134 32.500 -0.043 0.000 0.714 74 K HN 0.764 nan 8.250 nan 0.000 0.448 75 E N 0.117 120.299 120.200 -0.030 0.000 1.964 75 E HA -0.221 4.129 4.350 -0.000 0.000 0.209 75 E C 2.152 178.740 176.600 -0.019 0.000 0.988 75 E CA 1.590 58.002 56.400 0.020 0.000 0.875 75 E CB -0.908 28.871 29.700 0.133 0.000 0.813 75 E HN 0.251 nan 8.360 nan 0.000 0.533 76 C N 1.856 121.223 119.300 0.111 0.000 2.369 76 C HA -0.203 4.257 4.460 -0.000 0.000 0.273 76 C C 2.495 177.419 174.990 -0.110 0.000 1.172 76 C CA 1.215 60.361 59.018 0.213 0.000 1.791 76 C CB -1.604 26.381 27.740 0.409 0.000 2.086 76 C HN 0.570 nan 8.230 nan 0.000 0.459 77 N N 1.060 119.703 118.700 -0.094 0.000 2.205 77 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 77 N C 1.370 176.717 175.510 -0.270 0.000 1.015 77 N CA 1.586 54.535 53.050 -0.168 0.000 0.862 77 N CB -0.468 37.994 38.487 -0.042 0.000 0.986 77 N HN 0.724 nan 8.380 nan 0.000 0.429 78 N N 0.195 118.759 118.700 -0.227 0.000 2.197 78 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 78 N C 1.489 176.663 175.510 -0.560 0.000 1.030 78 N CA 0.391 53.320 53.050 -0.201 0.000 0.851 78 N CB -0.042 38.449 38.487 0.007 0.000 1.003 78 N HN 0.238 nan 8.380 nan 0.000 0.430 79 R N 1.479 121.525 120.500 -0.757 0.000 2.303 79 R HA -0.111 4.229 4.340 -0.000 0.000 0.225 79 R C 1.975 177.581 176.300 -1.155 0.000 1.114 79 R CA 0.812 56.157 56.100 -1.259 0.000 1.007 79 R CB -0.093 29.764 30.300 -0.738 0.000 0.861 79 R HN 0.290 nan 8.270 nan 0.000 0.471 80 K N 1.844 121.479 120.400 -1.275 0.000 2.044 80 K HA -0.080 4.240 4.320 -0.000 0.000 0.204 80 K C 1.540 177.595 176.600 -0.909 0.000 1.049 80 K CA 1.111 56.370 56.287 -1.712 0.000 0.945 80 K CB 0.216 31.877 32.500 -1.398 0.000 0.724 80 K HN -0.022 nan 8.250 nan 0.000 0.440 81 K N -0.393 119.659 120.400 -0.580 0.000 2.283 81 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 81 K C 1.566 178.068 176.600 -0.164 0.000 1.048 81 K CA 1.468 57.579 56.287 -0.293 0.000 0.948 81 K CB 0.018 32.428 32.500 -0.151 0.000 0.742 81 K HN 0.440 nan 8.250 nan 0.000 0.458 82 Y N -1.385 118.787 120.300 -0.212 0.000 2.423 82 Y HA 0.361 4.911 4.550 -0.000 0.000 0.257 82 Y C 0.397 176.240 175.900 -0.095 0.000 1.087 82 Y CA -0.832 57.188 58.100 -0.132 0.000 1.258 82 Y CB -0.142 38.255 38.460 -0.105 0.000 1.237 82 Y HN -0.253 nan 8.280 nan 0.000 0.517 83 L N 1.861 122.937 121.223 -0.245 0.000 2.464 83 L HA 0.201 4.541 4.340 -0.000 0.000 0.264 83 L C -0.185 176.705 176.870 0.033 0.000 1.199 83 L CA -0.727 54.101 54.840 -0.020 0.000 0.818 83 L CB 0.516 42.568 42.059 -0.012 0.000 1.102 83 L HN 0.081 nan 8.230 nan 0.000 0.473 84 L N 2.404 123.681 121.223 0.092 0.000 2.466 84 L HA 0.182 4.522 4.340 -0.000 0.000 0.257 84 L C -1.512 175.430 176.870 0.120 0.000 1.189 84 L CA -0.880 54.010 54.840 0.082 0.000 0.813 84 L CB -0.471 41.635 42.059 0.080 0.000 1.118 84 L HN 0.356 nan 8.230 nan 0.000 0.471 85 P HA -0.167 nan 4.420 nan 0.000 0.219 85 P C 1.653 179.047 177.300 0.157 0.000 1.146 85 P CA 0.795 63.984 63.100 0.148 0.000 0.808 85 P CB 0.265 32.026 31.700 0.101 0.000 0.779 86 V N -0.426 119.557 119.914 0.115 0.000 2.407 86 V HA -0.120 4.000 4.120 -0.000 0.000 0.245 86 V C 2.195 178.352 176.094 0.105 0.000 1.041 86 V CA 1.814 64.169 62.300 0.092 0.000 1.040 86 V CB -0.698 31.165 31.823 0.067 0.000 0.671 86 V HN -0.048 nan 8.190 nan 0.000 0.455 87 E N -0.400 119.877 120.200 0.129 0.000 2.106 87 E HA -0.223 4.127 4.350 -0.000 0.000 0.192 87 E C 1.875 178.601 176.600 0.209 0.000 0.984 87 E CA 1.552 58.039 56.400 0.144 0.000 0.806 87 E CB -0.446 29.337 29.700 0.139 0.000 0.750 87 E HN 0.878 nan 8.360 nan 0.000 0.458 88 W N 1.490 122.798 121.300 0.014 0.000 2.421 88 W HA -0.148 4.512 4.660 -0.000 0.000 0.270 88 W C 0.300 176.861 176.519 0.070 0.000 1.233 88 W CA 0.891 58.242 57.345 0.010 0.000 1.226 88 W CB 0.347 29.782 29.460 -0.041 0.000 1.121 88 W HN 0.034 nan 8.180 nan 0.000 0.579 89 E N -0.028 120.157 120.200 -0.024 0.000 2.496 89 E HA 0.018 4.368 4.350 -0.000 0.000 0.200 89 E C 0.803 177.356 176.600 -0.078 0.000 1.016 89 E CA 0.012 56.327 56.400 -0.141 0.000 0.962 89 E CB 0.493 30.164 29.700 -0.048 0.000 1.071 89 E HN 0.432 nan 8.360 nan 0.000 0.457 90 E N -0.721 119.465 120.200 -0.024 0.000 2.414 90 E HA -0.024 4.325 4.350 -0.000 0.000 0.208 90 E C 1.139 177.747 176.600 0.014 0.000 0.820 90 E CA -0.042 56.361 56.400 0.005 0.000 1.143 90 E CB 0.225 29.956 29.700 0.053 0.000 1.150 90 E HN 0.173 nan 8.360 nan 0.000 0.540 91 Y N 2.037 122.284 120.300 -0.088 0.000 2.153 91 Y HA -0.100 4.450 4.550 -0.000 0.000 0.289 91 Y C 1.885 177.690 175.900 -0.159 0.000 1.127 91 Y CA 1.414 59.466 58.100 -0.081 0.000 1.131 91 Y CB -0.350 38.089 38.460 -0.035 0.000 0.995 91 Y HN -0.099 nan 8.280 nan 0.000 0.505 92 L N 0.203 121.145 121.223 -0.469 0.000 2.042 92 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 92 L C 1.266 177.921 176.870 -0.358 0.000 1.076 92 L CA 1.737 56.242 54.840 -0.557 0.000 0.749 92 L CB -0.567 41.159 42.059 -0.555 0.000 0.893 92 L HN 0.172 nan 8.230 nan 0.000 0.432 93 D N -0.296 119.957 120.400 -0.244 0.000 2.323 93 D HA 0.016 4.655 4.640 -0.000 0.000 0.239 93 D C 0.876 177.097 176.300 -0.132 0.000 1.129 93 D CA 0.202 54.107 54.000 -0.159 0.000 0.865 93 D CB -0.004 40.731 40.800 -0.108 0.000 0.913 93 D HN 0.298 nan 8.370 nan 0.000 0.517 94 S N 0.000 115.596 115.700 -0.173 0.000 2.498 94 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 94 S CA 0.000 58.128 58.200 -0.120 0.000 1.107 94 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517