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 3nff_1_C DATA FIRST_RESID 6 DATA SEQUENCE SIAIDSYQED PSVVVSNFFK GVRVPKDTEF QLYKKRKQDQ FVLHGENERL DATA SEQUENCE EYDGETDELT TKTNQYMVGL YDKQSGKINL YRAPVVTSKI VSK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 6 S C 0.000 174.595 174.600 -0.008 0.000 1.055 6 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 6 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 7 I N 2.015 122.579 120.570 -0.010 0.000 2.204 7 I HA 0.429 4.611 4.170 0.020 0.000 0.285 7 I C 1.100 177.210 176.117 -0.011 0.000 1.112 7 I CA -0.214 61.081 61.300 -0.010 0.000 1.502 7 I CB -0.939 37.054 38.000 -0.011 0.000 1.499 7 I HN 0.825 nan 8.210 nan 0.000 0.661 8 A N 5.436 128.251 122.820 -0.009 0.000 2.488 8 A HA 0.372 4.705 4.320 0.020 0.000 0.249 8 A C 0.484 178.065 177.584 -0.005 0.000 1.083 8 A CA -0.238 51.794 52.037 -0.008 0.000 0.768 8 A CB 0.133 19.130 19.000 -0.005 0.000 1.017 8 A HN 0.556 nan 8.150 nan 0.000 0.496 9 I N 2.029 122.595 120.570 -0.007 0.000 2.692 9 I HA -0.008 4.174 4.170 0.020 0.000 0.284 9 I C 1.027 177.153 176.117 0.015 0.000 1.159 9 I CA 0.227 61.529 61.300 0.002 0.000 1.423 9 I CB 0.671 38.665 38.000 -0.011 0.000 1.380 9 I HN 0.822 nan 8.210 nan 0.000 0.580 10 D N 2.434 122.849 120.400 0.026 0.000 2.566 10 D HA 0.065 4.717 4.640 0.020 0.000 0.253 10 D C 0.089 176.412 176.300 0.039 0.000 0.992 10 D CA 0.822 54.838 54.000 0.026 0.000 0.940 10 D CB 0.575 41.388 40.800 0.021 0.000 1.095 10 D HN 0.587 nan 8.370 nan 0.000 0.480 11 S N -1.275 114.460 115.700 0.059 0.000 2.550 11 S HA 0.541 5.023 4.470 0.020 0.000 0.270 11 S C -1.470 173.217 174.600 0.146 0.000 1.145 11 S CA -0.914 57.332 58.200 0.076 0.000 0.852 11 S CB 2.194 65.418 63.200 0.041 0.000 1.119 11 S HN 0.129 nan 8.310 nan 0.000 0.465 12 Y N 0.971 121.268 120.300 -0.005 0.000 2.441 12 Y HA 0.663 5.225 4.550 0.020 0.000 0.334 12 Y C -1.243 174.653 175.900 -0.006 0.000 1.061 12 Y CA -0.393 57.703 58.100 -0.006 0.000 1.032 12 Y CB 2.024 40.480 38.460 -0.006 0.000 1.266 12 Y HN 0.937 nan 8.280 nan 0.000 0.441 13 Q N 3.855 123.242 119.800 -0.690 0.000 2.331 13 Q HA 0.401 4.754 4.340 0.020 0.000 0.267 13 Q C -0.405 175.072 176.000 -0.872 0.000 1.006 13 Q CA -0.225 55.222 55.803 -0.593 0.000 0.818 13 Q CB 1.960 30.534 28.738 -0.273 0.000 1.276 13 Q HN 0.833 nan 8.270 nan 0.000 0.450 14 E N 1.836 121.669 120.200 -0.612 0.000 2.075 14 E HA 0.018 4.381 4.350 0.020 0.000 0.190 14 E C -0.460 176.033 176.600 -0.178 0.000 0.969 14 E CA 0.588 56.779 56.400 -0.347 0.000 0.815 14 E CB 0.369 29.985 29.700 -0.141 0.000 0.776 14 E HN 0.682 nan 8.360 nan 0.000 0.457 15 D N 2.534 122.846 120.400 -0.146 0.000 2.488 15 D HA -0.001 4.651 4.640 0.020 0.000 0.238 15 D C -2.186 174.063 176.300 -0.085 0.000 1.138 15 D CA -0.600 53.346 54.000 -0.090 0.000 0.873 15 D CB 0.160 40.916 40.800 -0.073 0.000 1.183 15 D HN -0.043 nan 8.370 nan 0.000 0.458 16 P HA -0.087 nan 4.420 nan 0.000 0.257 16 P C 0.297 177.563 177.300 -0.056 0.000 1.162 16 P CA 0.465 63.534 63.100 -0.053 0.000 0.762 16 P CB 0.544 32.219 31.700 -0.042 0.000 0.753 17 S N 2.331 117.997 115.700 -0.056 0.000 3.730 17 S HA 0.142 4.625 4.470 0.020 0.000 0.218 17 S C 0.484 175.055 174.600 -0.049 0.000 1.053 17 S CA 0.013 58.181 58.200 -0.052 0.000 0.878 17 S CB -0.237 62.929 63.200 -0.057 0.000 1.064 17 S HN 0.334 nan 8.310 nan 0.000 0.583 18 V N 2.672 122.556 119.914 -0.049 0.000 2.713 18 V HA 0.822 4.954 4.120 0.020 0.000 0.307 18 V C -1.367 174.692 176.094 -0.059 0.000 1.052 18 V CA -0.636 61.631 62.300 -0.055 0.000 0.967 18 V CB 1.812 33.605 31.823 -0.049 0.000 1.019 18 V HN 0.443 nan 8.190 nan 0.000 0.459 19 V N 6.230 126.096 119.914 -0.079 0.000 2.357 19 V HA 0.360 4.492 4.120 0.020 0.000 0.281 19 V C -0.143 175.882 176.094 -0.115 0.000 1.015 19 V CA -0.643 61.606 62.300 -0.084 0.000 0.827 19 V CB 1.272 33.052 31.823 -0.073 0.000 1.018 19 V HN 0.728 nan 8.190 nan 0.000 0.432 20 V N 3.422 123.278 119.914 -0.098 0.000 2.521 20 V HA 0.285 4.418 4.120 0.020 0.000 0.286 20 V C 0.691 176.687 176.094 -0.163 0.000 1.034 20 V CA 0.509 62.741 62.300 -0.114 0.000 1.045 20 V CB 1.377 33.152 31.823 -0.081 0.000 0.974 20 V HN 0.849 nan 8.190 nan 0.000 0.480 21 S N 3.851 119.408 115.700 -0.237 0.000 2.473 21 S HA 0.478 4.961 4.470 0.020 0.000 0.307 21 S C -0.339 173.965 174.600 -0.492 0.000 1.094 21 S CA -0.737 57.203 58.200 -0.434 0.000 1.070 21 S CB 0.864 63.679 63.200 -0.641 0.000 1.019 21 S HN 0.855 nan 8.310 nan 0.000 0.480 22 N N 3.872 122.286 118.700 -0.476 0.000 2.626 22 N HA 0.444 5.196 4.740 0.020 0.000 0.242 22 N C -0.354 174.985 175.510 -0.285 0.000 1.005 22 N CA -0.381 52.494 53.050 -0.292 0.000 0.905 22 N CB 0.160 38.569 38.487 -0.130 0.000 1.128 22 N HN 0.436 nan 8.380 nan 0.000 0.512 23 F N 2.192 122.129 119.950 -0.021 0.000 2.231 23 F HA 0.447 4.984 4.527 0.017 0.000 0.267 23 F C 0.561 176.453 175.800 0.153 0.000 1.108 23 F CA 0.117 58.129 58.000 0.019 0.000 1.098 23 F CB -0.167 38.720 39.000 -0.189 0.000 1.088 23 F HN 0.331 nan 8.300 nan 0.000 0.541 24 F N -2.740 117.367 119.950 0.261 0.000 2.817 24 F HA 0.472 5.003 4.527 0.007 0.000 0.317 24 F C -1.090 174.776 175.800 0.110 0.000 1.168 24 F CA -2.127 55.955 58.000 0.137 0.000 0.911 24 F CB 0.780 39.844 39.000 0.107 0.000 1.337 24 F HN -0.357 nan 8.300 nan 0.000 0.464 25 K N 1.157 121.731 120.400 0.290 0.000 2.402 25 K HA 0.457 4.790 4.320 0.020 0.000 0.285 25 K C 0.405 177.117 176.600 0.185 0.000 1.054 25 K CA 0.777 57.161 56.287 0.162 0.000 1.001 25 K CB 0.329 32.913 32.500 0.140 0.000 0.946 25 K HN 1.232 nan 8.250 nan 0.000 0.473 26 G N 1.771 110.592 108.800 0.035 0.000 2.370 26 G HA2 -0.199 3.773 3.960 0.020 0.000 0.268 26 G HA3 -0.199 3.773 3.960 0.020 0.000 0.268 26 G C -0.026 174.837 174.900 -0.062 0.000 1.122 26 G CA -0.257 44.859 45.100 0.027 0.000 0.963 26 G HN 0.406 nan 8.290 nan 0.000 0.500 27 V N -0.894 118.822 119.914 -0.330 0.000 2.811 27 V HA 0.527 4.659 4.120 0.020 0.000 0.302 27 V C 1.046 177.004 176.094 -0.225 0.000 1.063 27 V CA -0.263 61.720 62.300 -0.529 0.000 1.088 27 V CB 1.178 32.559 31.823 -0.735 0.000 0.982 27 V HN 0.467 nan 8.190 nan 0.000 0.485 28 R N 2.188 122.587 120.500 -0.168 0.000 2.335 28 R HA 0.555 4.907 4.340 0.020 0.000 0.302 28 R C -1.406 174.823 176.300 -0.117 0.000 1.147 28 R CA -0.354 55.695 56.100 -0.085 0.000 1.111 28 R CB 1.496 31.788 30.300 -0.012 0.000 1.122 28 R HN 0.630 nan 8.270 nan 0.000 0.557 29 V N 4.136 123.980 119.914 -0.116 0.000 2.313 29 V HA 0.314 4.446 4.120 0.020 0.000 0.278 29 V C -1.593 174.497 176.094 -0.006 0.000 1.017 29 V CA -1.720 60.534 62.300 -0.077 0.000 0.823 29 V CB 0.845 32.618 31.823 -0.084 0.000 1.010 29 V HN 0.578 nan 8.190 nan 0.000 0.443 30 P HA 0.311 nan 4.420 nan 0.000 0.277 30 P C 0.921 178.250 177.300 0.048 0.000 1.276 30 P CA -0.713 62.398 63.100 0.020 0.000 0.788 30 P CB 0.821 32.527 31.700 0.010 0.000 1.114 31 K N 0.246 120.668 120.400 0.037 0.000 2.137 31 K HA -0.107 4.225 4.320 0.020 0.000 0.202 31 K C 1.216 177.848 176.600 0.052 0.000 1.052 31 K CA 1.618 57.932 56.287 0.045 0.000 0.961 31 K CB -0.860 31.656 32.500 0.027 0.000 0.741 31 K HN 0.305 nan 8.250 nan 0.000 0.452 32 D N 1.639 122.060 120.400 0.035 0.000 2.263 32 D HA -0.097 4.555 4.640 0.020 0.000 0.208 32 D C -0.006 176.311 176.300 0.029 0.000 0.971 32 D CA 0.775 54.791 54.000 0.027 0.000 0.867 32 D CB 0.057 40.864 40.800 0.011 0.000 0.929 32 D HN 0.174 nan 8.370 nan 0.000 0.492 33 T N 0.473 115.053 114.554 0.043 0.000 2.750 33 T HA 0.070 4.432 4.350 0.020 0.000 0.286 33 T C -0.532 174.220 174.700 0.087 0.000 0.911 33 T CA -0.207 61.899 62.100 0.010 0.000 1.130 33 T CB 0.267 69.108 68.868 -0.045 0.000 0.873 33 T HN 0.036 nan 8.240 nan 0.000 0.536 34 E N 4.157 124.366 120.200 0.015 0.000 2.167 34 E HA 0.359 4.721 4.350 0.020 0.000 0.284 34 E C -0.650 175.968 176.600 0.030 0.000 1.016 34 E CA -0.268 56.185 56.400 0.088 0.000 0.817 34 E CB 0.752 30.478 29.700 0.044 0.000 1.080 34 E HN 0.568 nan 8.360 nan 0.000 0.397 35 F N 2.022 121.986 119.950 0.024 0.000 2.397 35 F HA 0.326 4.864 4.527 0.019 0.000 0.331 35 F C 0.337 176.131 175.800 -0.010 0.000 1.090 35 F CA -0.697 57.322 58.000 0.030 0.000 1.065 35 F CB 1.294 40.318 39.000 0.041 0.000 1.184 35 F HN 0.260 nan 8.300 nan 0.000 0.499 36 Q N 2.689 122.568 119.800 0.133 0.000 2.321 36 Q HA 0.505 4.858 4.340 0.020 0.000 0.270 36 Q C -1.393 174.482 176.000 -0.209 0.000 1.032 36 Q CA -0.656 55.097 55.803 -0.083 0.000 0.784 36 Q CB 2.575 31.259 28.738 -0.090 0.000 1.264 36 Q HN 0.484 nan 8.270 nan 0.000 0.448 37 L N 2.260 123.277 121.223 -0.343 0.000 2.360 37 L HA 0.556 4.909 4.340 0.020 0.000 0.271 37 L C -1.609 174.915 176.870 -0.576 0.000 1.057 37 L CA -0.292 54.389 54.840 -0.265 0.000 0.803 37 L CB 0.754 42.746 42.059 -0.111 0.000 1.207 37 L HN 0.602 nan 8.230 nan 0.000 0.445 38 Y N 3.114 123.430 120.300 0.026 0.000 2.400 38 Y HA 0.342 4.904 4.550 0.020 0.000 0.335 38 Y C -0.323 175.585 175.900 0.013 0.000 1.066 38 Y CA -0.808 57.303 58.100 0.018 0.000 1.285 38 Y CB 1.021 39.492 38.460 0.019 0.000 1.103 38 Y HN 0.459 nan 8.280 nan 0.000 0.490 39 K N 3.460 123.921 120.400 0.101 0.000 2.368 39 K HA 0.154 4.486 4.320 0.020 0.000 0.282 39 K C -0.139 176.505 176.600 0.073 0.000 1.035 39 K CA -0.462 55.865 56.287 0.066 0.000 0.973 39 K CB 0.695 33.213 32.500 0.030 0.000 0.957 39 K HN 0.571 nan 8.250 nan 0.000 0.474 40 K N 3.947 124.380 120.400 0.055 0.000 2.322 40 K HA 0.066 4.398 4.320 0.020 0.000 0.283 40 K C -0.462 176.159 176.600 0.035 0.000 1.042 40 K CA -0.221 56.092 56.287 0.044 0.000 0.958 40 K CB 0.664 33.184 32.500 0.033 0.000 0.984 40 K HN 0.508 nan 8.250 nan 0.000 0.473 41 R N 3.174 123.694 120.500 0.034 0.000 2.298 41 R HA 0.162 4.514 4.340 0.020 0.000 0.310 41 R C -0.582 175.734 176.300 0.027 0.000 1.068 41 R CA -0.067 56.051 56.100 0.031 0.000 0.957 41 R CB 0.760 31.079 30.300 0.031 0.000 1.003 41 R HN 0.377 nan 8.270 nan 0.000 0.454 42 K N 3.044 123.461 120.400 0.028 0.000 2.619 42 K HA 0.042 4.375 4.320 0.020 0.000 0.251 42 K C -1.513 175.106 176.600 0.032 0.000 0.987 42 K CA -0.506 55.796 56.287 0.026 0.000 0.844 42 K CB 1.918 34.427 32.500 0.015 0.000 1.237 42 K HN 0.600 nan 8.250 nan 0.000 0.447 43 Q N 3.816 123.646 119.800 0.050 0.000 2.348 43 Q HA 0.043 4.396 4.340 0.020 0.000 0.251 43 Q C -0.566 175.464 176.000 0.050 0.000 1.113 43 Q CA -0.174 55.678 55.803 0.081 0.000 0.902 43 Q CB 0.476 29.288 28.738 0.122 0.000 1.333 43 Q HN 0.390 nan 8.270 nan 0.000 0.457 44 D N 2.840 123.226 120.400 -0.022 0.000 2.370 44 D HA -0.076 4.577 4.640 0.020 0.000 0.235 44 D C 0.078 176.211 176.300 -0.279 0.000 1.228 44 D CA 0.626 54.526 54.000 -0.167 0.000 0.884 44 D CB 0.598 41.241 40.800 -0.263 0.000 1.201 44 D HN 0.529 nan 8.370 nan 0.000 0.456 45 Q N -0.375 119.238 119.800 -0.313 0.000 2.256 45 Q HA 0.540 4.892 4.340 0.020 0.000 0.232 45 Q C -0.690 174.995 176.000 -0.525 0.000 0.965 45 Q CA -0.358 55.310 55.803 -0.225 0.000 0.908 45 Q CB 0.917 29.605 28.738 -0.082 0.000 1.209 45 Q HN 0.321 nan 8.270 nan 0.000 0.489 46 F N -0.750 119.213 119.950 0.021 0.000 2.650 46 F HA 0.632 5.171 4.527 0.021 0.000 0.320 46 F C -0.504 175.308 175.800 0.020 0.000 1.091 46 F CA -0.940 57.072 58.000 0.020 0.000 0.962 46 F CB 1.620 40.631 39.000 0.018 0.000 1.363 46 F HN 0.155 nan 8.300 nan 0.000 0.482 47 V N 2.093 122.144 119.914 0.228 0.000 2.888 47 V HA 0.599 4.731 4.120 0.020 0.000 0.309 47 V C -1.579 174.601 176.094 0.145 0.000 1.114 47 V CA -0.657 61.729 62.300 0.143 0.000 0.940 47 V CB 2.565 34.445 31.823 0.095 0.000 1.021 47 V HN 0.579 nan 8.190 nan 0.000 0.426 48 L N 3.417 124.712 121.223 0.121 0.000 2.408 48 L HA 0.707 5.059 4.340 0.020 0.000 0.268 48 L C -1.107 175.857 176.870 0.157 0.000 0.986 48 L CA -0.211 54.698 54.840 0.114 0.000 0.820 48 L CB 2.046 44.141 42.059 0.059 0.000 1.303 48 L HN 0.836 nan 8.230 nan 0.000 0.411 49 H N 2.831 121.935 119.070 0.056 0.000 3.078 49 H HA 0.679 5.247 4.556 0.021 0.000 0.319 49 H C -0.467 174.908 175.328 0.078 0.000 0.995 49 H CA -0.259 55.830 56.048 0.067 0.000 1.417 49 H CB 1.409 31.202 29.762 0.052 0.000 1.598 49 H HN 0.761 nan 8.280 nan 0.000 0.515 50 G N 3.567 112.249 108.800 -0.196 0.000 2.332 50 G HA2 0.445 4.418 3.960 0.020 0.000 0.310 50 G HA3 0.445 4.418 3.960 0.020 0.000 0.310 50 G C -0.948 173.884 174.900 -0.112 0.000 1.123 50 G CA -0.453 44.604 45.100 -0.072 0.000 0.873 50 G HN 0.646 nan 8.290 nan 0.000 0.460 51 E N 0.819 121.013 120.200 -0.009 0.000 2.366 51 E HA 0.390 4.752 4.350 0.020 0.000 0.278 51 E C -0.936 175.706 176.600 0.069 0.000 0.923 51 E CA -0.797 55.620 56.400 0.030 0.000 0.761 51 E CB 2.286 32.037 29.700 0.085 0.000 1.231 51 E HN 0.684 nan 8.360 nan 0.000 0.443 52 N N 0.516 119.258 118.700 0.070 0.000 3.364 52 N HA 0.075 4.827 4.740 0.020 0.000 0.294 52 N C -0.356 175.179 175.510 0.042 0.000 1.562 52 N CA -0.537 52.547 53.050 0.056 0.000 0.862 52 N CB 0.336 38.860 38.487 0.062 0.000 1.691 52 N HN 0.406 nan 8.380 nan 0.000 0.572 53 E N -0.706 119.513 120.200 0.032 0.000 2.494 53 E HA 0.105 4.467 4.350 0.020 0.000 0.193 53 E C 0.752 177.361 176.600 0.015 0.000 1.074 53 E CA 0.297 56.710 56.400 0.022 0.000 0.867 53 E CB 0.443 30.154 29.700 0.018 0.000 0.924 53 E HN 0.414 nan 8.360 nan 0.000 0.502 54 R N -0.574 119.936 120.500 0.017 0.000 2.437 54 R HA 0.262 4.614 4.340 0.020 0.000 0.184 54 R C -0.135 176.148 176.300 -0.027 0.000 0.850 54 R CA 0.192 56.294 56.100 0.003 0.000 1.073 54 R CB 0.810 31.120 30.300 0.018 0.000 1.336 54 R HN -0.061 nan 8.270 nan 0.000 0.640 55 L N 0.487 121.689 121.223 -0.035 0.000 2.393 55 L HA 0.485 4.838 4.340 0.020 0.000 0.260 55 L C -1.139 175.595 176.870 -0.226 0.000 1.002 55 L CA -0.787 53.947 54.840 -0.176 0.000 0.818 55 L CB 2.402 44.287 42.059 -0.290 0.000 1.369 55 L HN -0.011 nan 8.230 nan 0.000 0.412 56 E N 0.582 120.560 120.200 -0.371 0.000 2.183 56 E HA 0.447 4.810 4.350 0.020 0.000 0.271 56 E C -1.871 174.415 176.600 -0.523 0.000 0.919 56 E CA -0.618 55.588 56.400 -0.323 0.000 0.781 56 E CB 1.631 31.234 29.700 -0.161 0.000 1.140 56 E HN 0.370 nan 8.360 nan 0.000 0.402 57 Y N 2.101 122.258 120.300 -0.239 0.000 2.526 57 Y HA 0.268 4.830 4.550 0.020 0.000 0.328 57 Y C -0.444 175.370 175.900 -0.143 0.000 0.995 57 Y CA -0.851 57.155 58.100 -0.156 0.000 1.304 57 Y CB 1.144 39.528 38.460 -0.128 0.000 1.096 57 Y HN 0.296 nan 8.280 nan 0.000 0.499 58 D N 1.935 122.358 120.400 0.038 0.000 2.185 58 D HA 0.677 5.330 4.640 0.020 0.000 0.247 58 D C -0.101 176.242 176.300 0.071 0.000 1.027 58 D CA -0.197 53.850 54.000 0.079 0.000 0.861 58 D CB 2.580 43.444 40.800 0.106 0.000 1.202 58 D HN 0.759 nan 8.370 nan 0.000 0.453 59 G N 0.960 109.807 108.800 0.077 0.000 2.673 59 G HA2 0.431 4.404 3.960 0.020 0.000 0.292 59 G HA3 0.431 4.404 3.960 0.020 0.000 0.292 59 G C -1.136 173.803 174.900 0.066 0.000 1.450 59 G CA -0.408 44.727 45.100 0.058 0.000 0.837 59 G HN 0.391 nan 8.290 nan 0.000 0.505 60 E N -1.248 118.985 120.200 0.055 0.000 2.476 60 E HA 0.796 5.158 4.350 0.020 0.000 0.246 60 E C -0.446 176.192 176.600 0.063 0.000 0.872 60 E CA -0.700 55.738 56.400 0.064 0.000 0.867 60 E CB 2.087 31.817 29.700 0.050 0.000 1.533 60 E HN 0.631 nan 8.360 nan 0.000 0.399 61 T N -1.541 113.056 114.554 0.072 0.000 2.876 61 T HA 0.282 4.645 4.350 0.020 0.000 0.289 61 T C -0.796 173.940 174.700 0.059 0.000 1.014 61 T CA -0.951 61.196 62.100 0.077 0.000 0.986 61 T CB 1.382 70.332 68.868 0.136 0.000 1.021 61 T HN 0.352 nan 8.240 nan 0.000 0.458 62 D N 1.836 122.268 120.400 0.053 0.000 2.402 62 D HA 0.048 4.701 4.640 0.020 0.000 0.235 62 D C 1.021 177.358 176.300 0.062 0.000 1.226 62 D CA -0.021 54.009 54.000 0.051 0.000 0.918 62 D CB 0.764 41.592 40.800 0.048 0.000 1.043 62 D HN 0.776 nan 8.370 nan 0.000 0.506 63 E N 2.639 122.869 120.200 0.050 0.000 2.108 63 E HA -0.257 4.105 4.350 0.020 0.000 0.203 63 E C 1.867 178.497 176.600 0.049 0.000 1.022 63 E CA 1.065 57.492 56.400 0.045 0.000 0.823 63 E CB 0.167 29.885 29.700 0.029 0.000 0.744 63 E HN 0.485 nan 8.360 nan 0.000 0.456 64 L N 0.423 121.674 121.223 0.045 0.000 2.131 64 L HA -0.161 4.191 4.340 0.020 0.000 0.210 64 L C 2.302 179.208 176.870 0.060 0.000 1.092 64 L CA 1.863 56.730 54.840 0.044 0.000 0.759 64 L CB -0.418 41.663 42.059 0.037 0.000 0.903 64 L HN 0.128 nan 8.230 nan 0.000 0.435 65 T N -1.832 112.771 114.554 0.081 0.000 2.812 65 T HA -0.113 4.249 4.350 0.020 0.000 0.264 65 T C 1.384 176.165 174.700 0.136 0.000 1.042 65 T CA 1.619 63.791 62.100 0.121 0.000 1.140 65 T CB -0.441 68.523 68.868 0.160 0.000 0.870 65 T HN 0.394 nan 8.240 nan 0.000 0.445 66 T N 1.328 115.957 114.554 0.125 0.000 3.400 66 T HA 0.175 4.537 4.350 0.020 0.000 0.254 66 T C 1.228 175.980 174.700 0.087 0.000 1.153 66 T CA 0.551 62.728 62.100 0.129 0.000 1.012 66 T CB -0.081 68.871 68.868 0.140 0.000 0.994 66 T HN 0.373 nan 8.240 nan 0.000 0.555 67 K N -0.506 119.934 120.400 0.067 0.000 2.574 67 K HA 0.138 4.470 4.320 0.020 0.000 0.215 67 K C 1.782 178.401 176.600 0.033 0.000 1.485 67 K CA 0.181 56.495 56.287 0.045 0.000 1.006 67 K CB 0.797 33.319 32.500 0.036 0.000 1.254 67 K HN 0.086 nan 8.250 nan 0.000 0.580 68 T N 0.478 115.053 114.554 0.035 0.000 2.980 68 T HA 0.120 4.483 4.350 0.020 0.000 0.239 68 T C 0.173 174.870 174.700 -0.004 0.000 1.011 68 T CA 0.565 62.675 62.100 0.017 0.000 1.171 68 T CB -0.011 68.870 68.868 0.021 0.000 0.873 68 T HN -0.020 nan 8.240 nan 0.000 0.431 69 N N 1.849 120.542 118.700 -0.011 0.000 2.346 69 N HA 0.353 5.105 4.740 0.020 0.000 0.289 69 N C -0.982 174.454 175.510 -0.124 0.000 1.027 69 N CA -0.667 52.325 53.050 -0.096 0.000 0.864 69 N CB 1.706 40.094 38.487 -0.165 0.000 1.370 69 N HN 0.413 nan 8.380 nan 0.000 0.481 70 Q N 1.185 120.906 119.800 -0.133 0.000 2.227 70 Q HA 0.390 4.743 4.340 0.020 0.000 0.245 70 Q C -1.134 174.737 176.000 -0.215 0.000 0.926 70 Q CA -0.390 55.377 55.803 -0.060 0.000 0.895 70 Q CB 1.186 29.932 28.738 0.012 0.000 1.230 70 Q HN 0.497 nan 8.270 nan 0.000 0.450 71 Y N 1.240 121.554 120.300 0.023 0.000 2.341 71 Y HA 0.486 5.049 4.550 0.020 0.000 0.337 71 Y C -0.117 175.792 175.900 0.015 0.000 1.014 71 Y CA -0.671 57.437 58.100 0.014 0.000 1.111 71 Y CB 1.872 40.336 38.460 0.006 0.000 1.194 71 Y HN 0.507 nan 8.280 nan 0.000 0.462 72 M N 3.801 123.477 119.600 0.126 0.000 2.327 72 M HA 0.503 4.995 4.480 0.020 0.000 0.298 72 M C -1.427 174.929 176.300 0.094 0.000 1.065 72 M CA -0.952 54.406 55.300 0.097 0.000 0.916 72 M CB 2.174 34.804 32.600 0.052 0.000 1.630 72 M HN 0.251 nan 8.290 nan 0.000 0.442 73 V N 1.684 121.661 119.914 0.106 0.000 2.481 73 V HA 0.917 5.050 4.120 0.020 0.000 0.286 73 V C 0.361 176.539 176.094 0.140 0.000 1.042 73 V CA -0.495 61.866 62.300 0.101 0.000 0.928 73 V CB 1.425 33.290 31.823 0.070 0.000 0.986 73 V HN 1.008 nan 8.190 nan 0.000 0.462 74 G N 3.496 112.367 108.800 0.119 0.000 2.706 74 G HA2 0.694 4.667 3.960 0.020 0.000 0.297 74 G HA3 0.694 4.667 3.960 0.020 0.000 0.297 74 G C -1.601 173.380 174.900 0.136 0.000 1.403 74 G CA -0.758 44.426 45.100 0.140 0.000 0.954 74 G HN 0.596 nan 8.290 nan 0.000 0.500 75 L N 1.453 122.772 121.223 0.160 0.000 2.296 75 L HA 0.512 4.865 4.340 0.020 0.000 0.286 75 L C -1.003 175.975 176.870 0.180 0.000 1.023 75 L CA -1.049 53.876 54.840 0.141 0.000 0.812 75 L CB 1.746 43.874 42.059 0.115 0.000 1.223 75 L HN 0.608 nan 8.230 nan 0.000 0.421 76 Y N 2.772 123.091 120.300 0.031 0.000 2.338 76 Y HA 0.360 4.923 4.550 0.020 0.000 0.333 76 Y C -0.721 175.189 175.900 0.017 0.000 0.968 76 Y CA -1.035 57.078 58.100 0.022 0.000 1.123 76 Y CB 1.451 39.922 38.460 0.018 0.000 1.165 76 Y HN 0.519 nan 8.280 nan 0.000 0.452 77 D N 5.719 125.815 120.400 -0.508 0.000 2.339 77 D HA 0.167 4.819 4.640 0.020 0.000 0.241 77 D C 0.430 176.173 176.300 -0.928 0.000 1.183 77 D CA 0.085 53.778 54.000 -0.511 0.000 0.859 77 D CB 1.280 41.935 40.800 -0.242 0.000 1.067 77 D HN 0.806 nan 8.370 nan 0.000 0.484 78 K N 2.272 122.213 120.400 -0.765 0.000 2.057 78 K HA -0.144 4.189 4.320 0.020 0.000 0.207 78 K C 1.737 178.194 176.600 -0.237 0.000 1.049 78 K CA 1.019 57.005 56.287 -0.502 0.000 0.931 78 K CB 0.176 32.591 32.500 -0.142 0.000 0.714 78 K HN 0.530 nan 8.250 nan 0.000 0.440 79 Q N 0.223 119.914 119.800 -0.182 0.000 2.291 79 Q HA -0.110 4.242 4.340 0.020 0.000 0.205 79 Q C 2.132 178.078 176.000 -0.090 0.000 0.970 79 Q CA 1.600 57.343 55.803 -0.100 0.000 0.876 79 Q CB 0.127 28.819 28.738 -0.078 0.000 0.935 79 Q HN 0.356 nan 8.270 nan 0.000 0.455 80 S N -1.620 114.000 115.700 -0.133 0.000 2.591 80 S HA 0.235 4.718 4.470 0.020 0.000 0.235 80 S C 1.262 175.836 174.600 -0.044 0.000 1.074 80 S CA 0.572 58.724 58.200 -0.080 0.000 0.925 80 S CB 0.701 63.855 63.200 -0.076 0.000 0.818 80 S HN 0.367 nan 8.310 nan 0.000 0.535 81 G N 1.890 110.645 108.800 -0.075 0.000 2.270 81 G HA2 -0.064 3.908 3.960 0.020 0.000 0.224 81 G HA3 -0.064 3.908 3.960 0.020 0.000 0.224 81 G C -0.435 174.566 174.900 0.167 0.000 1.079 81 G CA -0.105 45.070 45.100 0.125 0.000 0.807 81 G HN 0.546 nan 8.290 nan 0.000 0.492 82 K N -0.681 119.796 120.400 0.128 0.000 2.395 82 K HA 0.771 5.103 4.320 0.020 0.000 0.247 82 K C -0.861 175.863 176.600 0.207 0.000 0.973 82 K CA -1.162 55.202 56.287 0.128 0.000 0.828 82 K CB 2.775 35.304 32.500 0.047 0.000 1.272 82 K HN 0.362 nan 8.250 nan 0.000 0.439 83 I N 1.236 121.893 120.570 0.145 0.000 2.439 83 I HA 0.204 4.386 4.170 0.020 0.000 0.283 83 I C -1.186 174.973 176.117 0.070 0.000 1.023 83 I CA -0.285 61.097 61.300 0.138 0.000 1.100 83 I CB 0.776 38.843 38.000 0.111 0.000 1.238 83 I HN 0.464 nan 8.210 nan 0.000 0.445 84 N N 7.839 126.591 118.700 0.086 0.000 2.663 84 N HA 0.344 5.096 4.740 0.020 0.000 0.250 84 N C -0.976 174.568 175.510 0.058 0.000 1.129 84 N CA -0.371 52.711 53.050 0.053 0.000 0.995 84 N CB 0.342 38.913 38.487 0.141 0.000 1.324 84 N HN 0.453 nan 8.380 nan 0.000 0.512 85 L N 2.140 123.325 121.223 -0.063 0.000 2.397 85 L HA 0.294 4.646 4.340 0.020 0.000 0.271 85 L C -0.621 176.123 176.870 -0.210 0.000 1.148 85 L CA -0.223 54.593 54.840 -0.040 0.000 0.825 85 L CB 0.259 42.295 42.059 -0.038 0.000 1.117 85 L HN 0.420 nan 8.230 nan 0.000 0.456 86 Y N 2.005 122.315 120.300 0.018 0.000 2.315 86 Y HA 0.321 4.883 4.550 0.020 0.000 0.324 86 Y C -0.071 175.837 175.900 0.014 0.000 1.062 86 Y CA -0.717 57.391 58.100 0.013 0.000 1.159 86 Y CB 1.424 39.888 38.460 0.006 0.000 1.145 86 Y HN 0.461 nan 8.280 nan 0.000 0.442 87 R N 2.642 123.219 120.500 0.128 0.000 2.449 87 R HA 0.643 4.995 4.340 0.020 0.000 0.296 87 R C -0.830 175.520 176.300 0.082 0.000 1.047 87 R CA 0.110 56.268 56.100 0.097 0.000 1.018 87 R CB 0.274 30.622 30.300 0.080 0.000 0.962 87 R HN 0.775 nan 8.270 nan 0.000 0.428 88 A N 6.721 129.579 122.820 0.062 0.000 2.393 88 A HA 0.614 4.946 4.320 0.020 0.000 0.306 88 A C -2.560 174.999 177.584 -0.043 0.000 1.050 88 A CA -1.609 50.416 52.037 -0.020 0.000 0.724 88 A CB 1.765 20.754 19.000 -0.019 0.000 1.248 88 A HN 0.593 nan 8.150 nan 0.000 0.424 89 P HA 0.470 nan 4.420 nan 0.000 0.282 89 P C -0.814 176.363 177.300 -0.206 0.000 1.259 89 P CA -0.403 62.586 63.100 -0.185 0.000 0.826 89 P CB 1.466 32.895 31.700 -0.452 0.000 1.064 90 V N 2.641 122.420 119.914 -0.226 0.000 2.333 90 V HA 0.164 4.296 4.120 0.020 0.000 0.274 90 V C 0.264 176.260 176.094 -0.163 0.000 1.028 90 V CA -0.525 61.599 62.300 -0.294 0.000 0.851 90 V CB 1.376 32.831 31.823 -0.612 0.000 1.000 90 V HN 0.249 nan 8.190 nan 0.000 0.456 91 V N 4.785 124.628 119.914 -0.119 0.000 2.347 91 V HA 0.295 4.427 4.120 0.020 0.000 0.280 91 V C 0.612 176.679 176.094 -0.044 0.000 1.021 91 V CA -0.545 61.724 62.300 -0.051 0.000 0.847 91 V CB 1.916 33.724 31.823 -0.026 0.000 0.990 91 V HN 0.969 nan 8.190 nan 0.000 0.444 92 T N 1.779 116.318 114.554 -0.025 0.000 2.776 92 T HA 0.407 4.770 4.350 0.020 0.000 0.292 92 T C 0.237 174.942 174.700 0.007 0.000 0.921 92 T CA -0.348 61.743 62.100 -0.016 0.000 1.038 92 T CB 0.237 69.098 68.868 -0.012 0.000 0.910 92 T HN 0.491 nan 8.240 nan 0.000 0.536 93 S N 2.913 118.621 115.700 0.013 0.000 2.681 93 S HA 0.616 5.098 4.470 0.020 0.000 0.299 93 S C 0.046 174.673 174.600 0.044 0.000 1.113 93 S CA -1.108 57.114 58.200 0.037 0.000 1.013 93 S CB 1.557 64.788 63.200 0.051 0.000 1.076 93 S HN 0.665 nan 8.310 nan 0.000 0.534 94 K N 0.540 120.969 120.400 0.048 0.000 2.346 94 K HA 0.641 4.973 4.320 0.020 0.000 0.238 94 K C -1.095 175.508 176.600 0.005 0.000 1.039 94 K CA -0.746 55.557 56.287 0.027 0.000 0.861 94 K CB 1.422 33.926 32.500 0.006 0.000 1.278 94 K HN 0.460 nan 8.250 nan 0.000 0.460 95 I N 1.718 122.252 120.570 -0.060 0.000 2.474 95 I HA 0.427 4.609 4.170 0.020 0.000 0.294 95 I C -0.352 175.643 176.117 -0.203 0.000 1.005 95 I CA -1.002 60.162 61.300 -0.226 0.000 1.113 95 I CB 1.689 39.561 38.000 -0.213 0.000 1.289 95 I HN 0.327 nan 8.210 nan 0.000 0.436 96 V N 1.734 121.486 119.914 -0.271 0.000 3.181 96 V HA 0.872 5.004 4.120 0.020 0.000 0.307 96 V C -0.634 175.347 176.094 -0.190 0.000 1.310 96 V CA -0.851 61.347 62.300 -0.171 0.000 1.067 96 V CB 1.848 33.614 31.823 -0.096 0.000 1.081 96 V HN 0.832 nan 8.190 nan 0.000 0.453 97 S N -0.114 115.519 115.700 -0.111 0.000 2.616 97 S HA 0.571 5.053 4.470 0.020 0.000 0.276 97 S C -0.977 173.597 174.600 -0.045 0.000 1.159 97 S CA -0.980 57.170 58.200 -0.085 0.000 1.000 97 S CB 1.608 64.758 63.200 -0.084 0.000 1.117 97 S HN 0.836 nan 8.310 nan 0.000 0.464 98 K N 0.000 120.385 120.400 -0.025 0.000 2.780 98 K HA 0.000 4.332 4.320 0.020 0.000 0.191 98 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 98 K CB 0.000 32.504 32.500 0.006 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543