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 2ewk_1_A DATA FIRST_RESID 1 DATA SEQUENCE APKAPADGLK MDKTKQPVVF NHSVHKAVKC GDCHHPVNGK EDYQKCATAG DATA SEQUENCE CHDNMDKKDK SAKGYYHAMH DKGTKFKSCV GCHLETAGAD AAKKKELTGC DATA SEQUENCE KGSKCHS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.466 177.584 -0.196 0.000 1.274 1 A CA 0.000 51.959 52.037 -0.130 0.000 0.836 1 A CB 0.000 18.943 19.000 -0.095 0.000 0.831 2 P HA 0.296 nan 4.420 nan 0.000 0.264 2 P C -0.609 176.518 177.300 -0.290 0.000 1.179 2 P CA 0.459 63.303 63.100 -0.426 0.000 0.763 2 P CB 0.272 31.397 31.700 -0.958 0.000 0.806 3 K N 1.355 121.627 120.400 -0.214 0.000 2.156 3 K HA 0.670 4.990 4.320 -0.001 0.000 0.254 3 K C -0.295 176.208 176.600 -0.162 0.000 0.950 3 K CA -0.952 55.248 56.287 -0.146 0.000 0.849 3 K CB 1.718 34.154 32.500 -0.106 0.000 1.100 3 K HN 0.476 nan 8.250 nan 0.000 0.434 4 A N 3.667 126.405 122.820 -0.136 0.000 2.511 4 A HA 0.205 4.524 4.320 -0.001 0.000 0.242 4 A C -1.694 175.737 177.584 -0.256 0.000 1.069 4 A CA -0.777 51.109 52.037 -0.252 0.000 0.763 4 A CB -0.667 18.253 19.000 -0.133 0.000 1.001 4 A HN 0.548 nan 8.150 nan 0.000 0.498 5 P HA 0.447 nan 4.420 nan 0.000 0.277 5 P C 0.017 177.271 177.300 -0.076 0.000 1.271 5 P CA -0.202 62.798 63.100 -0.167 0.000 0.795 5 P CB 0.634 32.270 31.700 -0.106 0.000 1.101 6 A N 0.830 123.647 122.820 -0.004 0.000 2.507 6 A HA 0.079 4.399 4.320 -0.001 0.000 0.235 6 A C 0.345 177.985 177.584 0.094 0.000 1.070 6 A CA 0.020 52.078 52.037 0.035 0.000 0.768 6 A CB -0.719 18.299 19.000 0.030 0.000 1.011 6 A HN 0.522 nan 8.150 nan 0.000 0.502 7 D N -0.240 120.208 120.400 0.081 0.000 2.362 7 D HA 0.395 5.034 4.640 -0.001 0.000 0.238 7 D C 1.314 177.660 176.300 0.076 0.000 1.212 7 D CA 1.684 55.733 54.000 0.081 0.000 0.902 7 D CB 0.405 41.225 40.800 0.034 0.000 1.180 7 D HN 1.224 nan 8.370 nan 0.000 0.445 8 G N 0.008 108.849 108.800 0.068 0.000 2.132 8 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.234 8 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.234 8 G C 0.276 175.233 174.900 0.096 0.000 0.989 8 G CA 0.167 45.306 45.100 0.065 0.000 0.676 8 G HN 0.494 nan 8.290 nan 0.000 0.522 9 L N 0.278 121.590 121.223 0.148 0.000 2.426 9 L HA 0.581 4.921 4.340 -0.001 0.000 0.271 9 L C 0.590 177.549 176.870 0.149 0.000 1.169 9 L CA -0.390 54.549 54.840 0.165 0.000 0.836 9 L CB 0.598 42.810 42.059 0.256 0.000 1.112 9 L HN 0.127 nan 8.230 nan 0.000 0.465 10 K N 5.771 126.241 120.400 0.116 0.000 2.213 10 K HA 0.393 4.713 4.320 -0.001 0.000 0.270 10 K C -0.977 175.686 176.600 0.105 0.000 1.002 10 K CA -0.558 55.791 56.287 0.103 0.000 0.868 10 K CB 1.141 33.690 32.500 0.081 0.000 1.093 10 K HN 0.666 nan 8.250 nan 0.000 0.454 11 M N 4.402 124.068 119.600 0.111 0.000 2.063 11 M HA 0.114 4.594 4.480 -0.001 0.000 0.348 11 M C -0.635 175.743 176.300 0.130 0.000 1.180 11 M CA -0.278 55.095 55.300 0.121 0.000 1.059 11 M CB 0.822 33.491 32.600 0.115 0.000 1.544 11 M HN 0.498 nan 8.290 nan 0.000 0.447 12 D N 1.143 121.605 120.400 0.104 0.000 2.908 12 D HA 0.109 4.749 4.640 -0.001 0.000 0.361 12 D C 0.284 176.613 176.300 0.049 0.000 1.416 12 D CA -0.410 53.641 54.000 0.086 0.000 0.796 12 D CB 0.203 41.044 40.800 0.067 0.000 1.185 12 D HN 0.168 nan 8.370 nan 0.000 0.451 13 K N 0.166 120.582 120.400 0.027 0.000 2.365 13 K HA 0.064 4.384 4.320 -0.001 0.000 0.199 13 K C 1.045 177.637 176.600 -0.013 0.000 1.045 13 K CA 0.740 56.979 56.287 -0.081 0.000 0.962 13 K CB -0.098 32.166 32.500 -0.394 0.000 0.759 13 K HN 0.584 nan 8.250 nan 0.000 0.469 14 T N -3.034 111.570 114.554 0.084 0.000 2.858 14 T HA 0.366 4.716 4.350 -0.001 0.000 0.285 14 T C 0.577 175.337 174.700 0.098 0.000 1.052 14 T CA -0.868 61.298 62.100 0.111 0.000 1.009 14 T CB 1.891 70.880 68.868 0.202 0.000 1.241 14 T HN -0.163 nan 8.240 nan 0.000 0.542 15 K N 0.317 120.767 120.400 0.085 0.000 2.505 15 K HA 0.108 4.428 4.320 -0.001 0.000 0.192 15 K C 0.210 176.860 176.600 0.084 0.000 1.025 15 K CA 0.263 56.591 56.287 0.068 0.000 1.086 15 K CB 0.153 32.679 32.500 0.044 0.000 0.840 15 K HN 0.376 nan 8.250 nan 0.000 0.514 16 Q N 1.032 120.909 119.800 0.127 0.000 2.851 16 Q HA 0.214 4.554 4.340 -0.001 0.000 0.331 16 Q C -2.580 173.574 176.000 0.256 0.000 0.979 16 Q CA -1.740 54.165 55.803 0.169 0.000 0.955 16 Q CB 0.879 29.674 28.738 0.095 0.000 1.298 16 Q HN 0.132 nan 8.270 nan 0.000 0.432 17 P HA 0.190 nan 4.420 nan 0.000 0.272 17 P C -0.232 177.155 177.300 0.145 0.000 1.223 17 P CA -0.194 63.001 63.100 0.159 0.000 0.784 17 P CB 1.378 33.147 31.700 0.115 0.000 0.923 18 V N 2.182 122.158 119.914 0.103 0.000 2.709 18 V HA 0.223 4.343 4.120 -0.001 0.000 0.308 18 V C 0.158 176.292 176.094 0.068 0.000 1.062 18 V CA -0.879 61.445 62.300 0.039 0.000 0.901 18 V CB 2.450 34.241 31.823 -0.054 0.000 1.003 18 V HN 0.254 nan 8.190 nan 0.000 0.425 19 V N 4.443 124.394 119.914 0.062 0.000 2.465 19 V HA 0.426 4.546 4.120 -0.001 0.000 0.279 19 V C -0.588 175.577 176.094 0.118 0.000 1.045 19 V CA -0.269 62.083 62.300 0.088 0.000 0.938 19 V CB 1.291 33.148 31.823 0.056 0.000 0.986 19 V HN 0.690 nan 8.190 nan 0.000 0.467 20 F N 5.082 125.033 119.950 0.002 0.000 2.467 20 F HA 0.556 5.083 4.527 -0.001 0.000 0.336 20 F C 0.066 175.885 175.800 0.032 0.000 1.123 20 F CA -0.619 57.365 58.000 -0.026 0.000 0.964 20 F CB 1.408 40.342 39.000 -0.110 0.000 1.136 20 F HN 0.432 nan 8.300 nan 0.000 0.447 21 N N 5.378 123.669 118.700 -0.682 0.000 2.511 21 N HA 0.119 4.859 4.740 -0.001 0.000 0.249 21 N C 0.350 175.552 175.510 -0.514 0.000 0.971 21 N CA -0.310 52.514 53.050 -0.377 0.000 0.938 21 N CB 0.992 39.364 38.487 -0.191 0.000 1.131 21 N HN 0.803 nan 8.380 nan 0.000 0.505 22 H N 0.750 119.690 119.070 -0.216 0.000 2.387 22 H HA -0.146 4.410 4.556 -0.000 0.000 0.299 22 H C 2.047 177.392 175.328 0.028 0.000 1.090 22 H CA 2.269 58.329 56.048 0.020 0.000 1.332 22 H CB 0.376 30.242 29.762 0.173 0.000 1.386 22 H HN 0.575 nan 8.280 nan 0.000 0.516 23 S N -0.234 115.521 115.700 0.092 0.000 2.382 23 S HA -0.143 4.327 4.470 -0.001 0.000 0.228 23 S C 2.250 176.835 174.600 -0.026 0.000 1.027 23 S CA 1.260 59.485 58.200 0.042 0.000 0.991 23 S CB -0.810 62.399 63.200 0.014 0.000 0.823 23 S HN 0.184 nan 8.310 nan 0.000 0.469 24 V N 1.630 121.473 119.914 -0.118 0.000 2.759 24 V HA -0.093 4.027 4.120 -0.001 0.000 0.256 24 V C 1.519 177.387 176.094 -0.378 0.000 1.080 24 V CA 1.744 63.883 62.300 -0.268 0.000 1.101 24 V CB -0.957 30.640 31.823 -0.378 0.000 0.698 24 V HN 0.650 nan 8.190 nan 0.000 0.477 25 H N -0.516 118.503 119.070 -0.086 0.000 2.505 25 H HA 0.120 4.676 4.556 -0.001 0.000 0.289 25 H C 1.896 177.254 175.328 0.049 0.000 1.052 25 H CA 0.052 56.094 56.048 -0.010 0.000 1.156 25 H CB 0.073 29.847 29.762 0.020 0.000 1.507 25 H HN 0.499 nan 8.280 nan 0.000 0.548 26 K N 0.133 120.594 120.400 0.101 0.000 2.283 26 K HA 0.019 4.339 4.320 -0.001 0.000 0.202 26 K C 1.775 178.428 176.600 0.088 0.000 1.048 26 K CA 1.202 57.555 56.287 0.110 0.000 0.948 26 K CB 0.098 32.643 32.500 0.074 0.000 0.742 26 K HN 0.182 nan 8.250 nan 0.000 0.458 27 A N 1.464 124.320 122.820 0.059 0.000 2.206 27 A HA 0.142 4.461 4.320 -0.001 0.000 0.211 27 A C 0.644 178.270 177.584 0.071 0.000 1.158 27 A CA 0.044 52.111 52.037 0.050 0.000 0.761 27 A CB 0.017 19.029 19.000 0.021 0.000 0.801 27 A HN 0.115 nan 8.150 nan 0.000 0.473 28 V N 1.606 121.583 119.914 0.105 0.000 2.465 28 V HA 0.163 4.282 4.120 -0.001 0.000 0.279 28 V C 0.497 176.660 176.094 0.115 0.000 1.045 28 V CA -0.835 61.532 62.300 0.112 0.000 0.938 28 V CB 1.180 33.090 31.823 0.146 0.000 0.986 28 V HN 0.611 nan 8.190 nan 0.000 0.467 29 K N 3.527 123.984 120.400 0.095 0.000 2.436 29 K HA 0.066 4.386 4.320 -0.001 0.000 0.275 29 K C 0.992 177.664 176.600 0.119 0.000 0.999 29 K CA -0.192 56.156 56.287 0.102 0.000 0.980 29 K CB 0.586 33.137 32.500 0.084 0.000 0.919 29 K HN 0.676 nan 8.250 nan 0.000 0.484 30 C N 2.998 122.399 119.300 0.169 0.000 2.401 30 C HA -0.108 4.352 4.460 -0.001 0.000 0.276 30 C C 2.360 177.429 174.990 0.132 0.000 1.233 30 C CA 1.148 60.316 59.018 0.250 0.000 1.753 30 C CB -1.401 26.570 27.740 0.384 0.000 2.029 30 C HN 1.037 nan 8.230 nan 0.000 0.478 31 G N -0.254 108.592 108.800 0.077 0.000 2.920 31 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.208 31 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.208 31 G C 0.899 175.755 174.900 -0.073 0.000 1.159 31 G CA 0.386 45.466 45.100 -0.034 0.000 0.784 31 G HN 0.468 nan 8.290 nan 0.000 0.535 32 D N -0.384 120.002 120.400 -0.024 0.000 2.224 32 D HA -0.020 4.620 4.640 -0.001 0.000 0.205 32 D C 2.113 178.340 176.300 -0.121 0.000 0.965 32 D CA 0.580 54.571 54.000 -0.015 0.000 0.852 32 D CB 0.127 40.948 40.800 0.035 0.000 0.947 32 D HN 0.340 nan 8.370 nan 0.000 0.494 33 C N -0.773 118.392 119.300 -0.226 0.000 2.393 33 C HA 0.102 4.562 4.460 -0.001 0.000 0.332 33 C C 1.011 175.658 174.990 -0.571 0.000 1.423 33 C CA -0.256 58.515 59.018 -0.412 0.000 2.097 33 C CB -0.513 26.893 27.740 -0.558 0.000 2.274 33 C HN 0.333 nan 8.230 nan 0.000 0.570 34 H N 2.414 121.254 119.070 -0.384 0.000 2.998 34 H HA 0.177 4.732 4.556 -0.000 0.000 0.241 34 H C 0.122 175.055 175.328 -0.659 0.000 1.852 34 H CA 0.231 55.887 56.048 -0.653 0.000 1.419 34 H CB -0.834 28.278 29.762 -1.082 0.000 1.793 34 H HN 0.725 nan 8.280 nan 0.000 0.553 35 H N -0.298 118.471 119.070 -0.502 0.000 2.544 35 H HA 0.345 4.901 4.556 -0.001 0.000 0.365 35 H C -2.696 172.389 175.328 -0.404 0.000 1.268 35 H CA -2.764 52.892 56.048 -0.653 0.000 1.400 35 H CB -0.185 28.646 29.762 -1.552 0.000 1.538 35 H HN 0.113 nan 8.280 nan 0.000 0.597 36 P HA 0.067 nan 4.420 nan 0.000 0.265 36 P C -0.884 176.498 177.300 0.138 0.000 1.193 36 P CA 0.006 63.121 63.100 0.026 0.000 0.765 36 P CB 0.670 32.428 31.700 0.096 0.000 0.823 37 V N 4.182 124.129 119.914 0.055 0.000 2.569 37 V HA 0.273 4.392 4.120 -0.001 0.000 0.301 37 V C 0.150 176.277 176.094 0.055 0.000 1.044 37 V CA -0.682 61.667 62.300 0.083 0.000 0.874 37 V CB 1.396 33.235 31.823 0.027 0.000 1.002 37 V HN 0.638 nan 8.190 nan 0.000 0.424 38 N N 3.720 122.459 118.700 0.066 0.000 2.725 38 N HA -0.223 4.517 4.740 -0.001 0.000 0.249 38 N C 1.164 176.701 175.510 0.045 0.000 1.103 38 N CA 1.577 54.655 53.050 0.048 0.000 0.707 38 N CB -0.945 37.562 38.487 0.033 0.000 1.043 38 N HN 1.638 nan 8.380 nan 0.000 0.553 39 G N -1.257 107.577 108.800 0.058 0.000 2.179 39 G HA2 -0.334 3.626 3.960 -0.001 0.000 0.260 39 G HA3 -0.334 3.626 3.960 -0.001 0.000 0.260 39 G C -0.081 174.847 174.900 0.047 0.000 0.977 39 G CA 0.880 46.012 45.100 0.053 0.000 0.641 39 G HN 0.516 nan 8.290 nan 0.000 0.533 40 K N 0.674 121.097 120.400 0.039 0.000 2.443 40 K HA 0.416 4.735 4.320 -0.001 0.000 0.252 40 K C -0.229 176.377 176.600 0.010 0.000 0.933 40 K CA -0.789 55.519 56.287 0.036 0.000 0.792 40 K CB 1.984 34.506 32.500 0.036 0.000 1.185 40 K HN 0.296 nan 8.250 nan 0.000 0.425 41 E N 1.934 122.144 120.200 0.016 0.000 2.529 41 E HA -0.116 4.234 4.350 -0.001 0.000 0.259 41 E C -0.635 175.899 176.600 -0.110 0.000 0.966 41 E CA 0.673 57.022 56.400 -0.084 0.000 0.937 41 E CB 0.429 30.131 29.700 0.003 0.000 0.923 41 E HN 0.323 nan 8.360 nan 0.000 0.468 42 D N 2.780 123.001 120.400 -0.298 0.000 2.381 42 D HA 0.090 4.730 4.640 -0.001 0.000 0.235 42 D C -0.614 175.499 176.300 -0.311 0.000 1.068 42 D CA -0.397 53.481 54.000 -0.204 0.000 0.832 42 D CB 0.618 41.292 40.800 -0.209 0.000 1.101 42 D HN 0.463 nan 8.370 nan 0.000 0.515 43 Y N 1.486 121.727 120.300 -0.098 0.000 2.524 43 Y HA 0.130 4.680 4.550 -0.000 0.000 0.266 43 Y C 1.249 177.095 175.900 -0.089 0.000 1.180 43 Y CA -0.286 57.710 58.100 -0.173 0.000 1.244 43 Y CB 0.455 38.746 38.460 -0.283 0.000 1.125 43 Y HN 0.212 nan 8.280 nan 0.000 0.524 44 Q N 0.829 120.655 119.800 0.044 0.000 2.492 44 Q HA 0.101 4.441 4.340 -0.001 0.000 0.238 44 Q C 0.037 176.072 176.000 0.058 0.000 1.045 44 Q CA -0.292 55.534 55.803 0.039 0.000 0.934 44 Q CB 0.721 29.469 28.738 0.016 0.000 1.276 44 Q HN 0.208 nan 8.270 nan 0.000 0.521 45 K N 0.275 120.709 120.400 0.057 0.000 2.485 45 K HA -0.056 4.263 4.320 -0.001 0.000 0.277 45 K C 0.761 177.413 176.600 0.087 0.000 0.990 45 K CA -0.416 55.914 56.287 0.072 0.000 0.994 45 K CB 0.402 32.935 32.500 0.055 0.000 0.906 45 K HN 0.717 nan 8.250 nan 0.000 0.488 46 C N 1.639 121.011 119.300 0.120 0.000 2.422 46 C HA -0.118 4.341 4.460 -0.001 0.000 0.279 46 C C 1.998 177.160 174.990 0.287 0.000 1.305 46 C CA 0.889 60.028 59.018 0.201 0.000 1.757 46 C CB -0.920 26.918 27.740 0.163 0.000 1.962 46 C HN 0.858 nan 8.230 nan 0.000 0.499 47 A N 0.005 122.944 122.820 0.198 0.000 2.415 47 A HA 0.248 4.568 4.320 -0.001 0.000 0.248 47 A C 0.767 178.372 177.584 0.034 0.000 1.299 47 A CA 0.110 52.208 52.037 0.102 0.000 0.899 47 A CB -0.552 18.356 19.000 -0.154 0.000 0.997 47 A HN 0.501 nan 8.150 nan 0.000 0.506 48 T N 2.028 116.608 114.554 0.042 0.000 2.939 48 T HA 0.277 4.627 4.350 -0.001 0.000 0.312 48 T C 0.886 175.588 174.700 0.004 0.000 1.064 48 T CA 0.602 62.711 62.100 0.015 0.000 1.136 48 T CB 0.365 69.241 68.868 0.015 0.000 1.035 48 T HN 0.710 nan 8.240 nan 0.000 0.538 49 A N 2.320 125.138 122.820 -0.003 0.000 2.567 49 A HA 0.447 4.767 4.320 -0.001 0.000 0.240 49 A C 1.710 179.288 177.584 -0.011 0.000 1.053 49 A CA 0.306 52.340 52.037 -0.006 0.000 0.755 49 A CB -0.916 18.081 19.000 -0.006 0.000 0.978 49 A HN 1.736 nan 8.150 nan 0.000 0.507 50 G N 0.542 109.333 108.800 -0.015 0.000 2.225 50 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.254 50 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.254 50 G C 0.733 175.600 174.900 -0.055 0.000 0.988 50 G CA 0.589 45.675 45.100 -0.024 0.000 0.625 50 G HN 1.064 nan 8.290 nan 0.000 0.527 51 C N -0.568 118.690 119.300 -0.070 0.000 2.144 51 C HA 0.578 5.037 4.460 -0.001 0.000 0.072 51 C C 1.104 175.939 174.990 -0.258 0.000 2.481 51 C CA -0.171 58.741 59.018 -0.176 0.000 1.786 51 C CB -0.355 27.337 27.740 -0.081 0.000 2.654 51 C HN 0.471 nan 8.230 nan 0.000 0.295 52 H N 1.983 121.132 119.070 0.132 0.000 2.588 52 H HA 0.141 4.697 4.556 -0.001 0.000 0.223 52 H C -0.241 175.192 175.328 0.176 0.000 1.804 52 H CA 0.254 56.417 56.048 0.192 0.000 1.269 52 H CB -0.549 29.373 29.762 0.266 0.000 1.670 52 H HN 0.655 nan 8.280 nan 0.000 0.539 53 D N -1.053 119.424 120.400 0.129 0.000 2.349 53 D HA -0.094 4.546 4.640 -0.001 0.000 0.214 53 D C 0.408 176.747 176.300 0.066 0.000 1.063 53 D CA -0.242 53.796 54.000 0.062 0.000 0.847 53 D CB 0.168 40.980 40.800 0.019 0.000 0.933 53 D HN 0.051 nan 8.370 nan 0.000 0.513 54 N N 1.171 119.943 118.700 0.119 0.000 2.420 54 N HA 0.061 4.801 4.740 -0.001 0.000 0.249 54 N C 0.294 175.888 175.510 0.141 0.000 1.033 54 N CA -0.216 52.897 53.050 0.105 0.000 0.944 54 N CB 0.777 39.326 38.487 0.103 0.000 1.113 54 N HN -0.073 nan 8.380 nan 0.000 0.502 55 M N 0.826 120.478 119.600 0.088 0.000 2.530 55 M HA 0.081 4.560 4.480 -0.001 0.000 0.231 55 M C 0.128 176.481 176.300 0.088 0.000 1.180 55 M CA 0.069 55.426 55.300 0.096 0.000 0.985 55 M CB -0.798 31.819 32.600 0.028 0.000 1.623 55 M HN 0.440 nan 8.290 nan 0.000 0.475 56 D N 2.252 122.697 120.400 0.075 0.000 2.336 56 D HA 0.024 4.664 4.640 -0.001 0.000 0.249 56 D C 0.946 177.271 176.300 0.042 0.000 1.213 56 D CA 0.117 54.140 54.000 0.037 0.000 0.870 56 D CB 1.103 41.914 40.800 0.018 0.000 1.076 56 D HN 0.389 nan 8.370 nan 0.000 0.483 57 K N 2.963 123.347 120.400 -0.026 0.000 2.515 57 K HA -0.083 4.237 4.320 -0.001 0.000 0.196 57 K C 0.931 177.387 176.600 -0.239 0.000 1.038 57 K CA 0.756 56.948 56.287 -0.158 0.000 0.967 57 K CB 0.252 32.503 32.500 -0.415 0.000 0.780 57 K HN 0.201 nan 8.250 nan 0.000 0.483 58 K N 0.937 121.261 120.400 -0.126 0.000 2.379 58 K HA 0.006 4.325 4.320 -0.001 0.000 0.194 58 K C -0.241 176.342 176.600 -0.028 0.000 1.031 58 K CA 0.065 56.296 56.287 -0.093 0.000 1.037 58 K CB 0.132 32.583 32.500 -0.081 0.000 0.824 58 K HN 0.214 nan 8.250 nan 0.000 0.516 59 D N 1.126 121.531 120.400 0.008 0.000 2.424 59 D HA -0.014 4.625 4.640 -0.001 0.000 0.244 59 D C 0.485 176.767 176.300 -0.031 0.000 1.134 59 D CA 0.368 54.371 54.000 0.004 0.000 0.881 59 D CB 0.730 41.554 40.800 0.041 0.000 1.191 59 D HN -0.213 nan 8.370 nan 0.000 0.445 60 K N 1.732 122.038 120.400 -0.156 0.000 2.438 60 K HA 0.111 4.431 4.320 -0.001 0.000 0.205 60 K C 0.341 176.628 176.600 -0.522 0.000 1.033 60 K CA -0.212 55.784 56.287 -0.486 0.000 1.089 60 K CB 0.158 32.462 32.500 -0.327 0.000 0.857 60 K HN 0.492 nan 8.250 nan 0.000 0.522 61 S N -0.009 115.574 115.700 -0.195 0.000 2.641 61 S HA 0.332 4.802 4.470 -0.001 0.000 0.261 61 S C 1.381 176.009 174.600 0.046 0.000 1.257 61 S CA 0.022 58.177 58.200 -0.074 0.000 0.983 61 S CB 1.267 64.461 63.200 -0.011 0.000 0.990 61 S HN 0.155 nan 8.310 nan 0.000 0.572 62 A N 0.503 123.383 122.820 0.099 0.000 2.248 62 A HA 0.011 4.331 4.320 -0.001 0.000 0.210 62 A C 1.999 179.682 177.584 0.166 0.000 1.174 62 A CA 1.029 53.181 52.037 0.191 0.000 0.750 62 A CB -0.695 18.374 19.000 0.115 0.000 0.780 62 A HN 0.846 nan 8.150 nan 0.000 0.478 63 K N -0.614 119.865 120.400 0.133 0.000 2.361 63 K HA 0.094 4.413 4.320 -0.001 0.000 0.194 63 K C 0.759 177.518 176.600 0.265 0.000 1.032 63 K CA 0.580 56.938 56.287 0.119 0.000 1.048 63 K CB -0.295 32.242 32.500 0.061 0.000 0.842 63 K HN 0.195 nan 8.250 nan 0.000 0.526 64 G N 1.761 110.742 108.800 0.302 0.000 2.367 64 G HA2 -0.013 3.947 3.960 -0.001 0.000 0.280 64 G HA3 -0.013 3.947 3.960 -0.001 0.000 0.280 64 G C -0.017 175.130 174.900 0.412 0.000 1.175 64 G CA -0.473 44.817 45.100 0.317 0.000 1.001 64 G HN 0.299 nan 8.290 nan 0.000 0.437 65 Y N 3.648 124.097 120.300 0.249 0.000 2.114 65 Y HA -0.238 4.312 4.550 -0.001 0.000 0.284 65 Y C 2.373 178.386 175.900 0.188 0.000 1.143 65 Y CA 1.935 60.151 58.100 0.193 0.000 1.135 65 Y CB -0.182 38.379 38.460 0.168 0.000 0.980 65 Y HN 0.655 nan 8.280 nan 0.000 0.499 66 Y N 0.171 120.584 120.300 0.187 0.000 2.128 66 Y HA -0.355 4.195 4.550 -0.000 0.000 0.284 66 Y C 2.742 178.751 175.900 0.182 0.000 1.154 66 Y CA 2.393 60.588 58.100 0.157 0.000 1.149 66 Y CB -1.007 37.520 38.460 0.112 0.000 0.976 66 Y HN 0.428 nan 8.280 nan 0.000 0.505 67 H N -0.027 119.195 119.070 0.254 0.000 2.353 67 H HA -0.168 4.388 4.556 -0.001 0.000 0.298 67 H C 2.084 177.385 175.328 -0.045 0.000 1.103 67 H CA 1.961 58.093 56.048 0.140 0.000 1.293 67 H CB -0.539 29.309 29.762 0.144 0.000 1.372 67 H HN 0.370 nan 8.280 nan 0.000 0.501 68 A N 0.120 122.791 122.820 -0.248 0.000 2.067 68 A HA -0.078 4.241 4.320 -0.001 0.000 0.219 68 A C 1.952 179.231 177.584 -0.509 0.000 1.158 68 A CA 1.606 53.359 52.037 -0.472 0.000 0.661 68 A CB -0.249 18.352 19.000 -0.664 0.000 0.801 68 A HN 0.466 nan 8.150 nan 0.000 0.452 69 M N -2.051 117.229 119.600 -0.534 0.000 2.461 69 M HA 0.166 4.645 4.480 -0.001 0.000 0.255 69 M C 1.052 176.885 176.300 -0.777 0.000 1.137 69 M CA 1.047 55.935 55.300 -0.687 0.000 1.086 69 M CB -0.859 31.236 32.600 -0.842 0.000 1.356 69 M HN 0.569 nan 8.290 nan 0.000 0.487 70 H N -1.014 117.762 119.070 -0.491 0.000 3.017 70 H HA 0.238 4.793 4.556 -0.000 0.000 0.255 70 H C -0.156 175.031 175.328 -0.234 0.000 0.990 70 H CA -0.201 55.604 56.048 -0.405 0.000 1.205 70 H CB 0.715 30.098 29.762 -0.631 0.000 1.460 70 H HN 0.110 nan 8.280 nan 0.000 0.478 71 D N 0.937 121.254 120.400 -0.139 0.000 2.294 71 D HA 0.246 4.886 4.640 -0.001 0.000 0.250 71 D C 0.011 176.251 176.300 -0.100 0.000 1.058 71 D CA -0.295 53.669 54.000 -0.060 0.000 0.950 71 D CB 1.466 42.272 40.800 0.010 0.000 1.158 71 D HN 0.091 nan 8.370 nan 0.000 0.453 72 K N -0.592 119.791 120.400 -0.028 0.000 2.090 72 K HA 0.523 4.843 4.320 -0.001 0.000 0.249 72 K C 0.814 177.400 176.600 -0.023 0.000 0.995 72 K CA -0.597 55.671 56.287 -0.032 0.000 0.914 72 K CB 1.142 33.639 32.500 -0.005 0.000 1.057 72 K HN 0.543 nan 8.250 nan 0.000 0.462 73 G N 0.804 109.583 108.800 -0.035 0.000 2.153 73 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.252 73 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.252 73 G C 0.184 175.056 174.900 -0.047 0.000 0.994 73 G CA 0.705 45.786 45.100 -0.031 0.000 0.698 73 G HN 0.681 nan 8.290 nan 0.000 0.521 74 T N -2.516 111.987 114.554 -0.085 0.000 2.882 74 T HA 0.566 4.916 4.350 -0.001 0.000 0.287 74 T C 1.306 175.881 174.700 -0.208 0.000 1.014 74 T CA 0.313 62.337 62.100 -0.125 0.000 1.049 74 T CB 2.115 70.866 68.868 -0.195 0.000 1.001 74 T HN 0.259 nan 8.240 nan 0.000 0.525 75 K N -0.065 120.137 120.400 -0.330 0.000 2.097 75 K HA -0.019 4.301 4.320 -0.001 0.000 0.206 75 K C -0.419 175.661 176.600 -0.866 0.000 1.049 75 K CA 0.954 56.865 56.287 -0.627 0.000 0.933 75 K CB -0.098 31.903 32.500 -0.832 0.000 0.717 75 K HN 0.612 nan 8.250 nan 0.000 0.442 76 F N 1.299 121.158 119.950 -0.151 0.000 2.480 76 F HA 0.368 4.894 4.527 -0.001 0.000 0.329 76 F C -0.103 175.609 175.800 -0.147 0.000 1.091 76 F CA -1.116 56.797 58.000 -0.144 0.000 0.972 76 F CB 1.325 40.216 39.000 -0.183 0.000 1.150 76 F HN -0.338 nan 8.300 nan 0.000 0.467 77 K N 1.555 121.972 120.400 0.030 0.000 2.448 77 K HA 0.245 4.564 4.320 -0.001 0.000 0.278 77 K C 0.378 176.919 176.600 -0.098 0.000 1.009 77 K CA -0.234 56.026 56.287 -0.045 0.000 0.995 77 K CB 0.567 33.053 32.500 -0.023 0.000 0.917 77 K HN 0.811 nan 8.250 nan 0.000 0.481 78 S N 1.266 116.865 115.700 -0.167 0.000 2.645 78 S HA 0.051 4.520 4.470 -0.001 0.000 0.266 78 S C 1.451 175.879 174.600 -0.287 0.000 1.258 78 S CA -0.929 57.113 58.200 -0.263 0.000 0.990 78 S CB 0.888 63.897 63.200 -0.318 0.000 0.967 78 S HN 0.730 nan 8.310 nan 0.000 0.556 79 C N 0.434 119.491 119.300 -0.404 0.000 2.367 79 C HA -0.096 4.364 4.460 -0.001 0.000 0.276 79 C C 2.754 177.412 174.990 -0.552 0.000 1.195 79 C CA 0.764 59.472 59.018 -0.517 0.000 1.756 79 C CB -1.855 25.531 27.740 -0.589 0.000 2.046 79 C HN 0.768 nan 8.230 nan 0.000 0.453 80 V N 1.421 121.080 119.914 -0.425 0.000 2.427 80 V HA -0.041 4.079 4.120 -0.001 0.000 0.248 80 V C 2.702 178.726 176.094 -0.117 0.000 1.051 80 V CA 2.289 64.442 62.300 -0.246 0.000 1.048 80 V CB -1.572 30.152 31.823 -0.165 0.000 0.666 80 V HN 0.684 nan 8.190 nan 0.000 0.456 81 G N -1.269 107.453 108.800 -0.129 0.000 2.421 81 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.216 81 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.216 81 G C 1.903 176.791 174.900 -0.020 0.000 1.171 81 G CA 1.222 46.282 45.100 -0.066 0.000 0.775 81 G HN 0.536 nan 8.290 nan 0.000 0.543 82 C N 0.091 119.378 119.300 -0.022 0.000 2.446 82 C HA 0.029 4.489 4.460 -0.001 0.000 0.277 82 C C 2.520 177.602 174.990 0.155 0.000 1.275 82 C CA 1.218 60.271 59.018 0.059 0.000 1.727 82 C CB -1.352 26.436 27.740 0.081 0.000 2.010 82 C HN 0.620 nan 8.230 nan 0.000 0.486 83 H N -0.216 118.842 119.070 -0.020 0.000 2.387 83 H HA -0.094 4.462 4.556 -0.001 0.000 0.299 83 H C 2.214 177.533 175.328 -0.016 0.000 1.090 83 H CA 1.562 57.601 56.048 -0.015 0.000 1.332 83 H CB -0.083 29.666 29.762 -0.021 0.000 1.386 83 H HN 0.455 nan 8.280 nan 0.000 0.516 84 L N 0.711 122.000 121.223 0.111 0.000 2.046 84 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 84 L C 2.336 179.227 176.870 0.035 0.000 1.077 84 L CA 1.331 56.204 54.840 0.055 0.000 0.747 84 L CB -0.240 41.839 42.059 0.034 0.000 0.896 84 L HN 0.345 nan 8.230 nan 0.000 0.432 85 E N -0.767 119.453 120.200 0.034 0.000 2.106 85 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 85 E C 2.085 178.692 176.600 0.013 0.000 0.984 85 E CA 1.682 58.094 56.400 0.020 0.000 0.806 85 E CB -0.113 29.599 29.700 0.019 0.000 0.750 85 E HN 0.458 nan 8.360 nan 0.000 0.458 86 T N 0.847 115.410 114.554 0.015 0.000 2.777 86 T HA -0.116 4.234 4.350 -0.001 0.000 0.266 86 T C 1.993 176.676 174.700 -0.028 0.000 1.040 86 T CA 1.197 63.287 62.100 -0.017 0.000 1.141 86 T CB -0.146 68.693 68.868 -0.048 0.000 0.868 86 T HN 0.232 nan 8.240 nan 0.000 0.444 87 A N 0.714 123.522 122.820 -0.020 0.000 2.014 87 A HA 0.405 4.725 4.320 -0.001 0.000 0.218 87 A C 1.915 179.492 177.584 -0.011 0.000 1.163 87 A CA 1.474 53.498 52.037 -0.022 0.000 0.652 87 A CB -1.277 17.718 19.000 -0.009 0.000 0.808 87 A HN 0.706 nan 8.150 nan 0.000 0.449 88 G N -0.968 107.830 108.800 -0.003 0.000 2.611 88 G HA2 -0.088 3.872 3.960 -0.001 0.000 0.301 88 G HA3 -0.088 3.872 3.960 -0.001 0.000 0.301 88 G C 1.175 176.076 174.900 0.000 0.000 1.233 88 G CA 1.210 46.309 45.100 -0.002 0.000 0.993 88 G HN 1.585 nan 8.290 nan 0.000 0.553 89 A N -0.099 122.720 122.820 -0.002 0.000 2.275 89 A HA 0.422 4.742 4.320 -0.001 0.000 0.212 89 A C 0.937 178.519 177.584 -0.002 0.000 1.201 89 A CA 1.354 53.391 52.037 -0.000 0.000 0.843 89 A CB -0.041 18.959 19.000 -0.001 0.000 0.873 89 A HN 0.715 nan 8.150 nan 0.000 0.492 90 D N 0.682 121.079 120.400 -0.005 0.000 2.352 90 D HA 0.455 5.095 4.640 -0.001 0.000 0.245 90 D C 1.206 177.504 176.300 -0.004 0.000 1.224 90 D CA 0.490 54.486 54.000 -0.007 0.000 0.879 90 D CB 1.201 41.993 40.800 -0.014 0.000 1.057 90 D HN 0.127 nan 8.370 nan 0.000 0.491 91 A N 4.171 126.991 122.820 -0.001 0.000 1.933 91 A HA -0.071 4.249 4.320 -0.001 0.000 0.218 91 A C 2.102 179.687 177.584 0.002 0.000 1.175 91 A CA 1.761 53.800 52.037 0.003 0.000 0.628 91 A CB -0.431 18.571 19.000 0.004 0.000 0.814 91 A HN 0.639 nan 8.150 nan 0.000 0.444 92 A N -0.429 122.390 122.820 -0.003 0.000 1.898 92 A HA -0.121 4.198 4.320 -0.001 0.000 0.216 92 A C 2.104 179.682 177.584 -0.009 0.000 1.181 92 A CA 1.673 53.707 52.037 -0.005 0.000 0.620 92 A CB -0.318 18.677 19.000 -0.008 0.000 0.819 92 A HN 0.335 nan 8.150 nan 0.000 0.442 93 K N 0.141 120.531 120.400 -0.016 0.000 2.148 93 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 93 K C 1.878 178.469 176.600 -0.015 0.000 1.050 93 K CA 1.282 57.552 56.287 -0.028 0.000 0.942 93 K CB -0.261 32.214 32.500 -0.040 0.000 0.724 93 K HN 0.522 nan 8.250 nan 0.000 0.446 94 K N 0.905 121.305 120.400 -0.000 0.000 2.057 94 K HA -0.192 4.128 4.320 -0.001 0.000 0.207 94 K C 2.124 178.740 176.600 0.027 0.000 1.049 94 K CA 1.441 57.738 56.287 0.016 0.000 0.931 94 K CB -0.081 32.429 32.500 0.018 0.000 0.714 94 K HN -0.097 nan 8.250 nan 0.000 0.440 95 K N 1.824 122.236 120.400 0.021 0.000 2.026 95 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 95 K C 1.691 178.310 176.600 0.031 0.000 1.048 95 K CA 1.740 58.044 56.287 0.029 0.000 0.929 95 K CB -0.071 32.442 32.500 0.022 0.000 0.713 95 K HN 0.136 nan 8.250 nan 0.000 0.439 96 E N -0.234 119.974 120.200 0.012 0.000 2.077 96 E HA -0.131 4.219 4.350 -0.001 0.000 0.193 96 E C 1.849 178.458 176.600 0.015 0.000 0.989 96 E CA 1.496 57.898 56.400 0.004 0.000 0.800 96 E CB -0.024 29.662 29.700 -0.024 0.000 0.746 96 E HN 0.295 nan 8.360 nan 0.000 0.452 97 L N -0.481 120.750 121.223 0.013 0.000 2.556 97 L HA 0.068 4.408 4.340 -0.001 0.000 0.226 97 L C 2.080 179.071 176.870 0.201 0.000 1.089 97 L CA 0.986 55.860 54.840 0.055 0.000 0.864 97 L CB 0.348 42.332 42.059 -0.126 0.000 1.067 97 L HN 0.205 nan 8.230 nan 0.000 0.477 98 T N -4.369 110.253 114.554 0.114 0.000 3.058 98 T HA 0.194 4.544 4.350 -0.001 0.000 0.278 98 T C 0.945 175.704 174.700 0.098 0.000 0.974 98 T CA 0.121 62.284 62.100 0.105 0.000 0.893 98 T CB 0.229 69.147 68.868 0.084 0.000 1.138 98 T HN 0.081 nan 8.240 nan 0.000 0.529 99 G N 0.254 109.109 108.800 0.092 0.000 2.441 99 G HA2 0.329 4.288 3.960 -0.001 0.000 0.243 99 G HA3 0.329 4.288 3.960 -0.001 0.000 0.243 99 G C 0.981 175.968 174.900 0.145 0.000 1.281 99 G CA -0.228 44.930 45.100 0.096 0.000 0.854 99 G HN 0.453 nan 8.290 nan 0.000 0.560 100 C N 0.436 119.819 119.300 0.137 0.000 2.468 100 C HA 0.209 4.669 4.460 -0.001 0.000 0.277 100 C C 1.266 176.350 174.990 0.157 0.000 1.400 100 C CA 0.418 59.540 59.018 0.173 0.000 1.770 100 C CB -1.490 26.311 27.740 0.102 0.000 1.905 100 C HN 0.777 nan 8.230 nan 0.000 0.519 101 K N -1.080 119.392 120.400 0.121 0.000 2.512 101 K HA 0.528 4.848 4.320 -0.001 0.000 0.263 101 K C 0.298 176.954 176.600 0.094 0.000 0.966 101 K CA -0.034 56.317 56.287 0.106 0.000 0.851 101 K CB 1.153 33.688 32.500 0.058 0.000 1.395 101 K HN 0.116 nan 8.250 nan 0.000 0.440 102 G N 0.635 109.487 108.800 0.087 0.000 2.225 102 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 102 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 102 G C -0.063 174.875 174.900 0.062 0.000 1.024 102 G CA 0.782 45.921 45.100 0.064 0.000 0.784 102 G HN 1.097 nan 8.290 nan 0.000 0.507 103 S N -1.795 113.954 115.700 0.081 0.000 2.766 103 S HA 0.712 5.182 4.470 -0.001 0.000 0.307 103 S C 1.161 175.788 174.600 0.045 0.000 1.121 103 S CA -0.221 58.017 58.200 0.063 0.000 0.980 103 S CB 1.566 64.816 63.200 0.082 0.000 1.159 103 S HN 0.136 nan 8.310 nan 0.000 0.546 104 K N -0.459 119.957 120.400 0.028 0.000 2.365 104 K HA 0.036 4.356 4.320 -0.001 0.000 0.199 104 K C 1.613 178.211 176.600 -0.002 0.000 1.045 104 K CA 0.804 57.099 56.287 0.013 0.000 0.962 104 K CB -0.508 31.993 32.500 0.002 0.000 0.759 104 K HN 0.556 nan 8.250 nan 0.000 0.469 105 C N -0.095 119.181 119.300 -0.039 0.000 2.538 105 C HA 0.064 4.524 4.460 -0.001 0.000 0.281 105 C C 1.006 175.850 174.990 -0.242 0.000 1.320 105 C CA 0.011 58.913 59.018 -0.193 0.000 1.714 105 C CB -0.412 27.112 27.740 -0.360 0.000 2.095 105 C HN 0.359 nan 8.230 nan 0.000 0.497 106 H N 0.696 119.804 119.070 0.063 0.000 2.547 106 H HA 0.346 4.902 4.556 -0.000 0.000 0.342 106 H C 0.161 175.520 175.328 0.052 0.000 1.048 106 H CA -0.116 55.970 56.048 0.064 0.000 1.204 106 H CB 1.507 31.315 29.762 0.077 0.000 1.493 106 H HN 0.378 nan 8.280 nan 0.000 0.511 107 S N 0.000 115.798 115.700 0.164 0.000 2.498 107 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 107 S CA 0.000 58.261 58.200 0.102 0.000 1.107 107 S CB 0.000 63.248 63.200 0.080 0.000 0.593 107 S HN 0.000 nan 8.310 nan 0.000 0.517