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 2zp8_1_B DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR GADTRFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEGKK 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 7 S HA 0.000 nan 4.470 nan 0.000 0.000 7 S C 0.000 174.708 174.600 0.179 0.000 0.000 7 S CA 0.000 58.275 58.200 0.124 0.000 0.000 7 S CB 0.000 63.273 63.200 0.122 0.000 0.000 8 D N 0.978 121.508 120.400 0.217 0.000 2.498 8 D HA 0.747 5.387 4.640 0.000 0.000 0.247 8 D C -0.890 175.551 176.300 0.236 0.000 1.070 8 D CA -0.235 53.887 54.000 0.204 0.000 0.842 8 D CB 1.392 42.287 40.800 0.158 0.000 1.361 8 D HN 0.441 nan 8.370 nan 0.000 0.484 9 F N 0.990 120.936 119.950 -0.007 0.000 2.640 9 F HA 0.780 5.307 4.527 -0.000 0.000 0.324 9 F C -0.933 174.780 175.800 -0.144 0.000 1.077 9 F CA -1.159 56.771 58.000 -0.116 0.000 0.965 9 F CB 0.897 39.852 39.000 -0.075 0.000 1.351 9 F HN 0.097 nan 8.300 nan 0.000 0.487 10 V N -0.156 119.739 119.914 -0.031 0.000 2.823 10 V HA 0.849 4.969 4.120 0.000 0.000 0.312 10 V C -1.441 174.700 176.094 0.079 0.000 1.072 10 V CA -1.004 61.238 62.300 -0.096 0.000 0.937 10 V CB 1.368 33.088 31.823 -0.172 0.000 1.013 10 V HN 0.875 nan 8.190 nan 0.000 0.430 11 V N 5.018 124.962 119.914 0.049 0.000 2.435 11 V HA 0.588 4.708 4.120 0.000 0.000 0.290 11 V C -0.198 175.919 176.094 0.038 0.000 1.030 11 V CA -0.264 62.090 62.300 0.090 0.000 0.881 11 V CB 1.326 33.224 31.823 0.125 0.000 0.983 11 V HN 0.808 nan 8.190 nan 0.000 0.445 12 I N 4.923 125.519 120.570 0.044 0.000 2.468 12 I HA 0.463 4.634 4.170 0.000 0.000 0.285 12 I C -0.375 175.777 176.117 0.060 0.000 1.039 12 I CA -0.509 60.812 61.300 0.036 0.000 1.074 12 I CB 1.778 39.781 38.000 0.005 0.000 1.228 12 I HN 0.492 nan 8.210 nan 0.000 0.436 13 K N 5.651 126.110 120.400 0.099 0.000 2.339 13 K HA 0.733 5.054 4.320 0.000 0.000 0.264 13 K C -0.407 176.241 176.600 0.080 0.000 0.986 13 K CA -0.476 55.867 56.287 0.092 0.000 0.866 13 K CB 1.607 34.180 32.500 0.121 0.000 1.103 13 K HN 0.729 nan 8.250 nan 0.000 0.441 14 A N 5.050 127.898 122.820 0.046 0.000 2.450 14 A HA 0.212 4.532 4.320 0.000 0.000 0.255 14 A C 0.542 178.145 177.584 0.033 0.000 1.096 14 A CA -0.246 51.811 52.037 0.033 0.000 0.778 14 A CB 0.002 19.013 19.000 0.017 0.000 1.031 14 A HN 0.925 nan 8.150 nan 0.000 0.494 15 L N 1.468 122.712 121.223 0.035 0.000 2.640 15 L HA 0.229 4.569 4.340 0.000 0.000 0.230 15 L C 0.687 177.566 176.870 0.015 0.000 1.123 15 L CA 0.199 55.055 54.840 0.027 0.000 0.900 15 L CB -0.526 41.557 42.059 0.039 0.000 1.146 15 L HN 0.953 nan 8.230 nan 0.000 0.484 16 E N -2.171 118.037 120.200 0.012 0.000 2.445 16 E HA 0.294 4.644 4.350 0.000 0.000 0.279 16 E C -1.555 175.047 176.600 0.003 0.000 1.018 16 E CA -1.021 55.382 56.400 0.006 0.000 0.816 16 E CB 1.011 30.714 29.700 0.005 0.000 1.356 16 E HN -0.199 nan 8.360 nan 0.000 0.462 17 D N 0.040 120.440 120.400 0.000 0.000 2.372 17 D HA 0.332 4.972 4.640 0.000 0.000 0.243 17 D C 0.861 177.158 176.300 -0.005 0.000 1.121 17 D CA 1.389 55.388 54.000 -0.002 0.000 0.898 17 D CB 1.084 41.882 40.800 -0.002 0.000 1.202 17 D HN 0.864 nan 8.370 nan 0.000 0.428 18 G N 0.555 109.351 108.800 -0.008 0.000 2.198 18 G HA2 -0.233 3.727 3.960 0.000 0.000 0.257 18 G HA3 -0.233 3.727 3.960 0.000 0.000 0.257 18 G C 0.260 175.150 174.900 -0.017 0.000 1.042 18 G CA -0.058 45.035 45.100 -0.013 0.000 0.791 18 G HN 0.452 nan 8.290 nan 0.000 0.502 19 V N 0.754 120.659 119.914 -0.015 0.000 2.715 19 V HA 0.327 4.447 4.120 0.000 0.000 0.299 19 V C 0.325 176.400 176.094 -0.033 0.000 1.054 19 V CA -0.345 61.944 62.300 -0.020 0.000 1.077 19 V CB 1.259 33.076 31.823 -0.010 0.000 0.972 19 V HN 0.444 nan 8.190 nan 0.000 0.484 20 N N 3.171 121.841 118.700 -0.049 0.000 2.342 20 N HA 0.468 5.208 4.740 0.000 0.000 0.293 20 N C -0.933 174.528 175.510 -0.082 0.000 1.026 20 N CA -0.393 52.614 53.050 -0.073 0.000 0.857 20 N CB 2.062 40.491 38.487 -0.097 0.000 1.256 20 N HN 0.328 nan 8.380 nan 0.000 0.484 21 V N 3.426 123.296 119.914 -0.072 0.000 2.347 21 V HA 0.445 4.565 4.120 0.000 0.000 0.280 21 V C 0.169 176.204 176.094 -0.098 0.000 1.021 21 V CA -0.557 61.702 62.300 -0.069 0.000 0.847 21 V CB 0.638 32.445 31.823 -0.027 0.000 0.990 21 V HN 0.519 nan 8.190 nan 0.000 0.444 22 I N 4.321 124.794 120.570 -0.163 0.000 2.355 22 I HA 0.472 4.642 4.170 0.000 0.000 0.288 22 I C 0.927 176.925 176.117 -0.197 0.000 0.999 22 I CA -0.327 60.820 61.300 -0.255 0.000 1.163 22 I CB 1.712 39.405 38.000 -0.511 0.000 1.316 22 I HN 0.679 nan 8.210 nan 0.000 0.454 23 G N 7.165 115.853 108.800 -0.186 0.000 2.349 23 G HA2 0.509 4.469 3.960 0.000 0.000 0.281 23 G HA3 0.509 4.469 3.960 0.000 0.000 0.281 23 G C -0.664 174.094 174.900 -0.237 0.000 1.182 23 G CA -0.343 44.647 45.100 -0.183 0.000 0.899 23 G HN 0.314 nan 8.290 nan 0.000 0.455 24 L N 2.347 123.626 121.223 0.094 0.000 2.289 24 L HA 0.344 4.684 4.340 0.000 0.000 0.285 24 L C 1.199 178.271 176.870 0.336 0.000 1.049 24 L CA -0.439 54.552 54.840 0.251 0.000 0.804 24 L CB 1.502 43.711 42.059 0.250 0.000 1.195 24 L HN 0.616 nan 8.230 nan 0.000 0.428 25 T N 0.419 115.195 114.554 0.370 0.000 2.888 25 T HA 0.224 4.574 4.350 0.000 0.000 0.301 25 T C 0.347 175.163 174.700 0.195 0.000 1.001 25 T CA -0.708 61.602 62.100 0.350 0.000 1.147 25 T CB 0.411 69.439 68.868 0.266 0.000 0.931 25 T HN 0.552 nan 8.240 nan 0.000 0.541 26 R N 1.680 122.269 120.500 0.148 0.000 2.537 26 R HA 0.487 4.827 4.340 0.000 0.000 0.280 26 R C 0.750 177.072 176.300 0.035 0.000 1.058 26 R CA 1.000 57.139 56.100 0.066 0.000 1.057 26 R CB -0.402 29.907 30.300 0.017 0.000 0.973 26 R HN 1.158 nan 8.270 nan 0.000 0.438 27 G N 1.266 110.078 108.800 0.020 0.000 2.316 27 G HA2 0.022 3.982 3.960 0.000 0.000 0.349 27 G HA3 0.022 3.982 3.960 0.000 0.000 0.349 27 G C 0.066 174.974 174.900 0.014 0.000 1.274 27 G CA -0.176 44.930 45.100 0.009 0.000 1.018 27 G HN 0.694 nan 8.290 nan 0.000 0.486 28 A N -0.788 122.038 122.820 0.009 0.000 1.902 28 A HA 0.243 4.563 4.320 0.000 0.000 0.217 28 A C 0.937 178.528 177.584 0.012 0.000 1.181 28 A CA 2.533 54.575 52.037 0.008 0.000 0.623 28 A CB -0.475 18.527 19.000 0.004 0.000 0.818 28 A HN 0.682 nan 8.150 nan 0.000 0.443 29 D N -0.514 119.896 120.400 0.017 0.000 2.193 29 D HA 0.496 5.136 4.640 0.000 0.000 0.249 29 D C -0.754 175.565 176.300 0.031 0.000 1.034 29 D CA 0.229 54.238 54.000 0.016 0.000 0.902 29 D CB 1.289 42.095 40.800 0.010 0.000 1.182 29 D HN -0.001 nan 8.370 nan 0.000 0.436 30 T N 1.882 116.448 114.554 0.020 0.000 2.977 30 T HA 0.503 4.853 4.350 0.000 0.000 0.346 30 T C 0.096 174.785 174.700 -0.017 0.000 1.140 30 T CA -0.893 61.232 62.100 0.041 0.000 1.040 30 T CB 0.487 69.385 68.868 0.050 0.000 1.046 30 T HN 0.361 nan 8.240 nan 0.000 0.494 31 R N 0.764 121.267 120.500 0.004 0.000 2.905 31 R HA 0.764 5.104 4.340 0.000 0.000 0.260 31 R C -1.481 174.846 176.300 0.046 0.000 1.086 31 R CA -1.075 54.941 56.100 -0.139 0.000 0.978 31 R CB 0.946 31.191 30.300 -0.091 0.000 1.215 31 R HN 0.147 nan 8.270 nan 0.000 0.480 32 F N 2.021 121.976 119.950 0.009 0.000 2.335 32 F HA 0.273 4.800 4.527 -0.000 0.000 0.365 32 F C 1.067 176.840 175.800 -0.045 0.000 1.122 32 F CA -1.282 56.677 58.000 -0.069 0.000 1.151 32 F CB 0.315 39.267 39.000 -0.079 0.000 1.282 32 F HN 0.762 nan 8.300 nan 0.000 0.513 33 H N -0.543 118.676 119.070 0.250 0.000 2.470 33 H HA 0.118 4.674 4.556 0.000 0.000 0.289 33 H C 0.051 175.512 175.328 0.222 0.000 1.033 33 H CA 1.113 57.272 56.048 0.185 0.000 1.331 33 H CB -0.065 29.791 29.762 0.156 0.000 1.414 33 H HN 0.590 nan 8.280 nan 0.000 0.545 34 H N -0.774 118.171 119.070 -0.208 0.000 3.046 34 H HA 0.484 5.041 4.556 0.000 0.000 0.363 34 H C -1.541 173.719 175.328 -0.113 0.000 1.203 34 H CA -0.665 55.354 56.048 -0.048 0.000 1.169 34 H CB 2.128 31.959 29.762 0.115 0.000 1.851 34 H HN 0.164 nan 8.280 nan 0.000 0.546 35 S N 3.289 118.597 115.700 -0.653 0.000 2.775 35 S HA 0.264 4.734 4.470 0.000 0.000 0.277 35 S C -1.293 173.029 174.600 -0.464 0.000 1.156 35 S CA -0.757 57.203 58.200 -0.400 0.000 1.081 35 S CB 0.838 63.890 63.200 -0.248 0.000 1.054 35 S HN 0.657 nan 8.310 nan 0.000 0.482 36 E N 3.171 123.262 120.200 -0.181 0.000 2.283 36 E HA 0.350 4.700 4.350 0.000 0.000 0.278 36 E C -0.376 176.198 176.600 -0.042 0.000 1.027 36 E CA -0.342 56.044 56.400 -0.023 0.000 0.843 36 E CB 0.860 30.650 29.700 0.151 0.000 1.062 36 E HN 0.603 nan 8.360 nan 0.000 0.401 37 K N 4.326 124.707 120.400 -0.032 0.000 2.172 37 K HA 0.374 4.694 4.320 0.000 0.000 0.276 37 K C -1.004 175.591 176.600 -0.007 0.000 1.013 37 K CA -0.460 55.812 56.287 -0.027 0.000 0.913 37 K CB 0.506 32.990 32.500 -0.026 0.000 1.055 37 K HN 0.520 nan 8.250 nan 0.000 0.461 38 L N 3.683 124.901 121.223 -0.008 0.000 2.362 38 L HA 0.386 4.726 4.340 0.000 0.000 0.275 38 L C -0.426 176.442 176.870 -0.002 0.000 0.998 38 L CA -1.022 53.818 54.840 -0.000 0.000 0.820 38 L CB 1.939 44.000 42.059 0.003 0.000 1.270 38 L HN 0.733 nan 8.230 nan 0.000 0.415 39 D N 1.727 122.127 120.400 0.000 0.000 2.387 39 D HA 0.137 4.777 4.640 0.000 0.000 0.255 39 D C -0.193 176.108 176.300 0.003 0.000 1.081 39 D CA -0.615 53.385 54.000 0.000 0.000 0.994 39 D CB 1.607 42.407 40.800 -0.001 0.000 1.127 39 D HN 0.296 nan 8.370 nan 0.000 0.513 40 K N 0.230 120.631 120.400 0.002 0.000 2.405 40 K HA 0.068 4.388 4.320 0.000 0.000 0.276 40 K C 0.782 177.384 176.600 0.003 0.000 1.099 40 K CA 0.916 57.205 56.287 0.003 0.000 1.120 40 K CB -0.349 32.152 32.500 0.001 0.000 0.877 40 K HN 0.687 nan 8.250 nan 0.000 0.472 41 G N 3.236 112.040 108.800 0.006 0.000 2.254 41 G HA2 -0.240 3.720 3.960 0.000 0.000 0.225 41 G HA3 -0.240 3.720 3.960 0.000 0.000 0.225 41 G C -0.122 174.783 174.900 0.007 0.000 1.003 41 G CA -0.091 45.011 45.100 0.003 0.000 0.622 41 G HN 0.666 nan 8.290 nan 0.000 0.507 42 E N 0.039 120.244 120.200 0.008 0.000 2.418 42 E HA 0.432 4.782 4.350 0.000 0.000 0.261 42 E C -0.195 176.415 176.600 0.017 0.000 1.070 42 E CA 0.337 56.743 56.400 0.010 0.000 0.931 42 E CB 1.498 31.203 29.700 0.008 0.000 0.954 42 E HN 0.198 nan 8.360 nan 0.000 0.439 43 V N 3.362 123.286 119.914 0.017 0.000 2.638 43 V HA 0.288 4.408 4.120 0.000 0.000 0.306 43 V C -0.959 175.147 176.094 0.020 0.000 1.052 43 V CA -0.854 61.461 62.300 0.025 0.000 0.885 43 V CB 1.655 33.497 31.823 0.031 0.000 0.999 43 V HN 0.399 nan 8.190 nan 0.000 0.424 44 L N 6.308 127.544 121.223 0.022 0.000 2.329 44 L HA 0.742 5.082 4.340 0.000 0.000 0.279 44 L C -0.825 176.057 176.870 0.020 0.000 1.014 44 L CA -0.075 54.774 54.840 0.015 0.000 0.814 44 L CB 1.580 43.647 42.059 0.012 0.000 1.257 44 L HN 0.581 nan 8.230 nan 0.000 0.424 45 I N 5.177 125.752 120.570 0.009 0.000 2.411 45 I HA 0.713 4.883 4.170 0.000 0.000 0.284 45 I C -0.341 175.775 176.117 -0.002 0.000 1.012 45 I CA -0.284 61.031 61.300 0.024 0.000 1.119 45 I CB 1.613 39.605 38.000 -0.014 0.000 1.261 45 I HN 0.741 nan 8.210 nan 0.000 0.448 46 A N 5.959 128.783 122.820 0.007 0.000 2.356 46 A HA 0.690 5.010 4.320 0.000 0.000 0.310 46 A C -0.644 176.901 177.584 -0.066 0.000 1.075 46 A CA -0.600 51.412 52.037 -0.041 0.000 0.746 46 A CB 1.161 20.121 19.000 -0.067 0.000 1.221 46 A HN 0.667 nan 8.150 nan 0.000 0.443 47 Q N 0.627 120.401 119.800 -0.043 0.000 2.260 47 Q HA 0.456 4.796 4.340 0.000 0.000 0.238 47 Q C -1.164 174.776 176.000 -0.099 0.000 0.948 47 Q CA -0.294 55.497 55.803 -0.019 0.000 0.895 47 Q CB 1.072 29.842 28.738 0.054 0.000 1.218 47 Q HN 0.652 nan 8.270 nan 0.000 0.470 48 F N 0.954 120.955 119.950 0.085 0.000 2.429 48 F HA 0.183 4.710 4.527 -0.000 0.000 0.348 48 F C 1.023 176.860 175.800 0.063 0.000 1.109 48 F CA 0.076 58.117 58.000 0.068 0.000 1.232 48 F CB 0.843 39.870 39.000 0.045 0.000 1.157 48 F HN 0.461 nan 8.300 nan 0.000 0.564 49 T N -1.862 112.853 114.554 0.268 0.000 2.804 49 T HA 0.258 4.608 4.350 0.000 0.000 0.290 49 T C 0.644 175.406 174.700 0.104 0.000 1.099 49 T CA -0.834 61.364 62.100 0.165 0.000 1.011 49 T CB 1.358 70.322 68.868 0.160 0.000 1.291 49 T HN 0.655 nan 8.240 nan 0.000 0.523 50 E N -0.713 119.511 120.200 0.040 0.000 2.396 50 E HA -0.208 4.143 4.350 0.000 0.000 0.200 50 E C 0.643 177.016 176.600 -0.378 0.000 1.023 50 E CA 1.360 57.660 56.400 -0.165 0.000 0.857 50 E CB -0.084 29.476 29.700 -0.234 0.000 0.775 50 E HN 0.745 nan 8.360 nan 0.000 0.525 51 H N -2.431 116.638 119.070 -0.002 0.000 3.400 51 H HA 0.205 4.761 4.556 -0.000 0.000 0.251 51 H C -0.473 174.864 175.328 0.015 0.000 1.040 51 H CA 0.299 56.309 56.048 -0.063 0.000 1.175 51 H CB 1.298 30.939 29.762 -0.202 0.000 1.487 51 H HN -0.120 nan 8.280 nan 0.000 0.505 52 T N 0.493 115.190 114.554 0.238 0.000 2.791 52 T HA 0.265 4.615 4.350 0.000 0.000 0.288 52 T C 0.541 175.456 174.700 0.358 0.000 0.999 52 T CA -0.361 61.960 62.100 0.367 0.000 0.952 52 T CB 1.353 70.451 68.868 0.384 0.000 0.938 52 T HN 0.301 nan 8.240 nan 0.000 0.444 53 S N 0.830 116.702 115.700 0.287 0.000 2.603 53 S HA 0.652 5.122 4.470 0.000 0.000 0.232 53 S C 0.423 175.109 174.600 0.143 0.000 1.016 53 S CA -0.429 57.863 58.200 0.154 0.000 0.976 53 S CB 0.479 63.704 63.200 0.042 0.000 0.921 53 S HN 0.907 nan 8.310 nan 0.000 0.516 54 A N 0.978 123.989 122.820 0.317 0.000 2.566 54 A HA 0.758 5.078 4.320 0.000 0.000 0.297 54 A C -1.466 176.289 177.584 0.284 0.000 1.059 54 A CA -0.713 51.511 52.037 0.311 0.000 0.691 54 A CB 0.965 20.066 19.000 0.168 0.000 1.282 54 A HN 0.371 nan 8.150 nan 0.000 0.401 55 I N 1.410 122.125 120.570 0.242 0.000 2.466 55 I HA 0.435 4.605 4.170 0.000 0.000 0.289 55 I C -0.228 175.900 176.117 0.019 0.000 1.026 55 I CA -0.483 60.863 61.300 0.076 0.000 1.078 55 I CB 2.247 40.237 38.000 -0.015 0.000 1.249 55 I HN 0.678 nan 8.210 nan 0.000 0.429 56 K N 5.599 125.963 120.400 -0.060 0.000 2.244 56 K HA 0.723 5.043 4.320 0.000 0.000 0.260 56 K C -1.495 175.042 176.600 -0.105 0.000 0.951 56 K CA -0.534 55.699 56.287 -0.090 0.000 0.826 56 K CB 1.953 34.352 32.500 -0.167 0.000 1.108 56 K HN 0.390 nan 8.250 nan 0.000 0.433 57 V N 5.064 124.935 119.914 -0.072 0.000 2.495 57 V HA 0.535 4.655 4.120 0.000 0.000 0.298 57 V C -0.787 175.273 176.094 -0.058 0.000 1.031 57 V CA -0.850 61.411 62.300 -0.064 0.000 0.871 57 V CB 1.540 33.337 31.823 -0.044 0.000 0.988 57 V HN 0.848 nan 8.190 nan 0.000 0.432 58 R N 2.916 123.381 120.500 -0.059 0.000 2.621 58 R HA 0.886 5.226 4.340 0.000 0.000 0.284 58 R C -0.076 176.204 176.300 -0.033 0.000 0.998 58 R CA -0.530 55.543 56.100 -0.046 0.000 0.895 58 R CB 2.079 32.344 30.300 -0.058 0.000 1.195 58 R HN 1.250 nan 8.270 nan 0.000 0.450 59 G N 1.567 110.355 108.800 -0.020 0.000 2.619 59 G HA2 -0.158 3.802 3.960 0.000 0.000 0.686 59 G HA3 -0.158 3.802 3.960 0.000 0.000 0.686 59 G C -1.245 173.654 174.900 -0.002 0.000 1.256 59 G CA -0.976 44.118 45.100 -0.011 0.000 0.826 59 G HN 0.655 nan 8.290 nan 0.000 0.619 60 K N 0.323 120.727 120.400 0.006 0.000 2.412 60 K HA 0.542 4.862 4.320 0.000 0.000 0.284 60 K C 0.378 176.995 176.600 0.028 0.000 1.046 60 K CA 0.644 56.942 56.287 0.018 0.000 0.999 60 K CB 0.097 32.610 32.500 0.021 0.000 0.941 60 K HN 1.569 nan 8.250 nan 0.000 0.474 61 A N 4.464 127.307 122.820 0.038 0.000 2.574 61 A HA 0.281 4.601 4.320 0.000 0.000 0.297 61 A C -2.113 175.530 177.584 0.098 0.000 1.062 61 A CA -0.737 51.336 52.037 0.061 0.000 0.686 61 A CB 0.780 19.798 19.000 0.031 0.000 1.285 61 A HN 0.718 nan 8.150 nan 0.000 0.403 62 Y N 1.786 122.084 120.300 -0.003 0.000 2.326 62 Y HA 0.696 5.246 4.550 0.000 0.000 0.337 62 Y C -0.532 175.367 175.900 -0.001 0.000 1.023 62 Y CA -0.276 57.824 58.100 -0.001 0.000 1.143 62 Y CB 0.696 39.157 38.460 0.001 0.000 1.183 62 Y HN 0.532 nan 8.280 nan 0.000 0.485 63 I N 6.150 126.497 120.570 -0.372 0.000 2.465 63 I HA 0.313 4.483 4.170 0.000 0.000 0.291 63 I C -1.041 174.874 176.117 -0.336 0.000 1.014 63 I CA -0.803 60.353 61.300 -0.240 0.000 1.093 63 I CB 1.931 39.839 38.000 -0.154 0.000 1.267 63 I HN 0.483 nan 8.210 nan 0.000 0.431 64 Q N 5.215 124.916 119.800 -0.165 0.000 2.333 64 Q HA 0.520 4.860 4.340 0.000 0.000 0.268 64 Q C -0.647 175.268 176.000 -0.141 0.000 1.007 64 Q CA -0.741 54.983 55.803 -0.130 0.000 0.810 64 Q CB 2.545 31.272 28.738 -0.018 0.000 1.264 64 Q HN 0.749 nan 8.270 nan 0.000 0.452 65 T N -2.056 112.405 114.554 -0.154 0.000 2.888 65 T HA 0.368 4.718 4.350 0.000 0.000 0.288 65 T C 0.741 175.309 174.700 -0.221 0.000 1.063 65 T CA -0.971 61.003 62.100 -0.210 0.000 1.010 65 T CB 1.879 70.650 68.868 -0.161 0.000 1.214 65 T HN 0.653 nan 8.240 nan 0.000 0.533 66 R N -0.595 119.718 120.500 -0.312 0.000 2.170 66 R HA -0.155 4.185 4.340 0.000 0.000 0.242 66 R C 1.353 177.587 176.300 -0.109 0.000 1.145 66 R CA 1.458 57.405 56.100 -0.255 0.000 0.984 66 R CB -0.381 29.736 30.300 -0.304 0.000 0.869 66 R HN 0.659 nan 8.270 nan 0.000 0.455 67 H N -1.084 117.947 119.070 -0.066 0.000 2.547 67 H HA 0.268 4.824 4.556 0.000 0.000 0.266 67 H C 0.981 176.279 175.328 -0.051 0.000 0.988 67 H CA 0.832 56.851 56.048 -0.048 0.000 1.147 67 H CB 0.415 30.155 29.762 -0.037 0.000 1.365 67 H HN 0.474 nan 8.280 nan 0.000 0.589 68 G N -0.082 108.739 108.800 0.035 0.000 2.434 68 G HA2 -0.132 3.828 3.960 0.000 0.000 0.671 68 G HA3 -0.132 3.828 3.960 0.000 0.000 0.671 68 G C -0.470 174.397 174.900 -0.054 0.000 1.280 68 G CA -0.494 44.604 45.100 -0.004 0.000 0.975 68 G HN 0.436 nan 8.290 nan 0.000 0.510 69 V N -1.382 118.484 119.914 -0.081 0.000 2.649 69 V HA 0.844 4.964 4.120 0.000 0.000 0.292 69 V C 0.565 176.548 176.094 -0.187 0.000 1.055 69 V CA -0.247 61.930 62.300 -0.205 0.000 1.023 69 V CB 1.376 33.036 31.823 -0.272 0.000 0.992 69 V HN 1.456 nan 8.190 nan 0.000 0.480 70 I N 1.964 122.374 120.570 -0.266 0.000 2.656 70 I HA 0.512 4.682 4.170 0.000 0.000 0.292 70 I C -0.629 175.356 176.117 -0.220 0.000 1.144 70 I CA -0.409 60.787 61.300 -0.173 0.000 1.038 70 I CB 2.072 40.015 38.000 -0.094 0.000 1.244 70 I HN 0.855 nan 8.210 nan 0.000 0.420 71 E N 5.115 125.245 120.200 -0.117 0.000 2.113 71 E HA 0.295 4.645 4.350 0.000 0.000 0.273 71 E C -0.690 175.896 176.600 -0.024 0.000 0.924 71 E CA -0.356 56.011 56.400 -0.055 0.000 0.764 71 E CB 1.517 31.239 29.700 0.036 0.000 1.104 71 E HN 0.629 nan 8.360 nan 0.000 0.406 72 S N 2.833 118.521 115.700 -0.020 0.000 2.580 72 S HA 0.165 4.635 4.470 0.000 0.000 0.274 72 S C 0.612 175.215 174.600 0.005 0.000 1.329 72 S CA -0.215 57.979 58.200 -0.010 0.000 1.036 72 S CB 1.552 64.743 63.200 -0.015 0.000 0.919 72 S HN 0.654 nan 8.310 nan 0.000 0.515 73 E N 1.228 121.430 120.200 0.002 0.000 2.541 73 E HA 0.236 4.586 4.350 0.000 0.000 0.219 73 E C 1.036 177.638 176.600 0.003 0.000 0.922 73 E CA -0.089 56.316 56.400 0.007 0.000 1.095 73 E CB 0.298 30.002 29.700 0.007 0.000 1.112 73 E HN 0.969 nan 8.360 nan 0.000 0.516 74 G N 2.314 111.113 108.800 -0.003 0.000 2.572 74 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 74 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 74 G C -0.075 174.823 174.900 -0.004 0.000 0.688 74 G CA 0.351 45.447 45.100 -0.006 0.000 1.025 74 G HN 0.045 nan 8.290 nan 0.000 0.313 75 K N 1.852 122.249 120.400 -0.004 0.000 2.187 75 K HA 0.363 4.683 4.320 0.000 0.000 0.242 75 K C 0.300 176.897 176.600 -0.005 0.000 1.179 75 K CA -0.055 56.230 56.287 -0.003 0.000 1.097 75 K CB -0.410 32.089 32.500 -0.001 0.000 1.634 75 K HN 0.706 nan 8.250 nan 0.000 0.335 76 K N 0.000 120.396 120.400 -0.007 0.000 2.780 76 K HA 0.000 4.320 4.320 0.000 0.000 0.191 76 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 76 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 76 K HN 0.000 nan 8.250 nan 0.000 0.543