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 1vp0_1_Y DATA FIRST_RESID 2 DATA SEQUENCE KPSEMRNLQA TDFAKEIDAR KKELMELRFQ AAAGQLAQPH RVRQLRREVA DATA SEQUENCE QLNTVKAELA RKGEQ 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.669 176.600 0.115 0.000 0.988 2 K CA 0.000 56.359 56.287 0.120 0.000 0.838 2 K CB 0.000 32.540 32.500 0.067 0.000 1.064 3 P HA 0.288 nan 4.420 nan 0.000 0.333 3 P C 0.188 177.505 177.300 0.029 0.000 1.370 3 P CA -0.237 62.890 63.100 0.046 0.000 0.851 3 P CB 0.380 32.099 31.700 0.030 0.000 2.082 4 S N -1.140 114.565 115.700 0.008 0.000 2.685 4 S HA 0.045 4.515 4.470 0.000 0.000 0.240 4 S C 1.248 175.838 174.600 -0.016 0.000 0.967 4 S CA -0.094 58.098 58.200 -0.013 0.000 1.009 4 S CB -0.870 62.323 63.200 -0.013 0.000 0.776 4 S HN 0.346 nan 8.310 nan 0.000 0.467 5 E N 0.720 120.921 120.200 0.001 0.000 2.338 5 E HA 0.045 4.395 4.350 0.000 0.000 0.197 5 E C 0.821 177.415 176.600 -0.011 0.000 1.007 5 E CA 0.980 57.383 56.400 0.006 0.000 0.849 5 E CB -0.046 29.673 29.700 0.032 0.000 0.774 5 E HN 0.413 nan 8.360 nan 0.000 0.506 6 M N 0.039 119.610 119.600 -0.048 0.000 2.854 6 M HA 0.184 4.664 4.480 0.000 0.000 0.251 6 M C 1.050 177.300 176.300 -0.082 0.000 1.301 6 M CA 0.283 55.533 55.300 -0.083 0.000 1.059 6 M CB 0.138 32.618 32.600 -0.199 0.000 1.419 6 M HN -0.065 nan 8.290 nan 0.000 0.467 7 R N -0.021 120.448 120.500 -0.052 0.000 2.310 7 R HA 0.095 4.435 4.340 0.000 0.000 0.202 7 R C 0.155 176.435 176.300 -0.033 0.000 0.933 7 R CA 0.633 56.706 56.100 -0.044 0.000 1.054 7 R CB 0.237 30.517 30.300 -0.032 0.000 0.985 7 R HN 0.329 nan 8.270 nan 0.000 0.489 8 N N -0.102 118.582 118.700 -0.028 0.000 2.620 8 N HA 0.122 4.862 4.740 0.000 0.000 0.277 8 N C -2.137 173.365 175.510 -0.013 0.000 1.726 8 N CA -0.337 52.702 53.050 -0.018 0.000 0.840 8 N CB 0.603 39.083 38.487 -0.011 0.000 1.379 8 N HN 0.092 nan 8.380 nan 0.000 0.506 9 L N 1.791 123.003 121.223 -0.019 0.000 2.727 9 L HA 0.409 4.749 4.340 0.000 0.000 0.255 9 L C -1.812 175.053 176.870 -0.009 0.000 0.983 9 L CA -0.316 54.521 54.840 -0.007 0.000 0.945 9 L CB 1.155 43.218 42.059 0.007 0.000 1.242 9 L HN 0.256 nan 8.230 nan 0.000 0.449 10 Q N 3.935 123.732 119.800 -0.005 0.000 2.368 10 Q HA 0.892 5.232 4.340 0.000 0.000 0.263 10 Q C -0.214 175.792 176.000 0.010 0.000 1.009 10 Q CA 0.054 55.856 55.803 -0.003 0.000 0.818 10 Q CB 2.108 30.840 28.738 -0.009 0.000 1.239 10 Q HN 0.669 nan 8.270 nan 0.000 0.464 11 A N 2.486 125.319 122.820 0.021 0.000 2.423 11 A HA 0.297 4.617 4.320 0.000 0.000 0.210 11 A C 0.140 177.745 177.584 0.035 0.000 2.187 11 A CA -0.183 51.869 52.037 0.024 0.000 1.488 11 A CB -0.776 18.237 19.000 0.022 0.000 0.837 11 A HN 1.497 nan 8.150 nan 0.000 0.547 12 T N -1.151 113.431 114.554 0.047 0.000 3.357 12 T HA -0.180 4.170 4.350 0.000 0.000 0.422 12 T C 0.042 174.780 174.700 0.064 0.000 0.768 12 T CA 1.519 63.656 62.100 0.060 0.000 2.153 12 T CB -1.848 67.045 68.868 0.041 0.000 1.688 12 T HN 0.502 nan 8.240 nan 0.000 0.659 13 D N -0.069 120.388 120.400 0.094 0.000 2.531 13 D HA 0.206 4.846 4.640 0.000 0.000 0.263 13 D C 1.202 177.555 176.300 0.088 0.000 1.057 13 D CA -0.112 53.933 54.000 0.074 0.000 0.909 13 D CB -0.371 40.473 40.800 0.075 0.000 1.236 13 D HN 0.538 nan 8.370 nan 0.000 0.494 14 F N 2.293 122.242 119.950 -0.003 0.000 2.604 14 F HA 0.145 4.672 4.527 0.000 0.000 0.298 14 F C 2.056 177.854 175.800 -0.003 0.000 1.131 14 F CA 0.307 58.306 58.000 -0.003 0.000 1.457 14 F CB 0.104 39.102 39.000 -0.003 0.000 1.095 14 F HN -0.089 nan 8.300 nan 0.000 0.574 15 A N -0.039 122.871 122.820 0.148 0.000 1.958 15 A HA -0.290 4.030 4.320 0.000 0.000 0.221 15 A C 2.123 179.711 177.584 0.007 0.000 1.178 15 A CA 2.050 54.139 52.037 0.088 0.000 0.642 15 A CB -0.536 18.498 19.000 0.057 0.000 0.816 15 A HN 0.426 nan 8.150 nan 0.000 0.453 16 K N -1.063 119.305 120.400 -0.054 0.000 2.414 16 K HA 0.132 4.452 4.320 0.000 0.000 0.204 16 K C 1.156 177.648 176.600 -0.180 0.000 1.026 16 K CA -0.081 56.154 56.287 -0.088 0.000 1.108 16 K CB 0.215 32.679 32.500 -0.059 0.000 0.855 16 K HN 0.258 nan 8.250 nan 0.000 0.517 17 E N 0.871 120.864 120.200 -0.345 0.000 2.265 17 E HA -0.126 4.224 4.350 0.000 0.000 0.196 17 E C 1.404 177.740 176.600 -0.440 0.000 0.996 17 E CA 0.869 56.925 56.400 -0.573 0.000 0.832 17 E CB 0.107 28.952 29.700 -1.424 0.000 0.756 17 E HN 0.467 nan 8.360 nan 0.000 0.491 18 I N 0.467 120.857 120.570 -0.301 0.000 2.394 18 I HA -0.224 3.946 4.170 0.000 0.000 0.251 18 I C 2.077 178.126 176.117 -0.113 0.000 1.136 18 I CA 1.081 62.289 61.300 -0.152 0.000 1.425 18 I CB -0.243 37.721 38.000 -0.060 0.000 1.079 18 I HN -0.047 nan 8.210 nan 0.000 0.425 19 D N 1.283 121.616 120.400 -0.111 0.000 2.351 19 D HA -0.080 4.560 4.640 0.000 0.000 0.216 19 D C 1.700 177.949 176.300 -0.084 0.000 0.968 19 D CA 0.884 54.836 54.000 -0.081 0.000 0.899 19 D CB 0.244 41.002 40.800 -0.070 0.000 0.907 19 D HN 0.354 nan 8.370 nan 0.000 0.514 20 A N 0.611 123.366 122.820 -0.110 0.000 3.488 20 A HA -0.005 4.315 4.320 0.000 0.000 0.147 20 A C 1.996 179.536 177.584 -0.074 0.000 1.216 20 A CA 0.523 52.503 52.037 -0.095 0.000 0.998 20 A CB -0.313 18.616 19.000 -0.119 0.000 1.066 20 A HN 0.078 nan 8.150 nan 0.000 0.548 21 R N -0.129 120.330 120.500 -0.068 0.000 2.139 21 R HA -0.110 4.230 4.340 0.000 0.000 0.243 21 R C 0.555 176.820 176.300 -0.059 0.000 1.145 21 R CA 1.495 57.562 56.100 -0.056 0.000 0.976 21 R CB -0.836 29.438 30.300 -0.043 0.000 0.866 21 R HN 0.438 nan 8.270 nan 0.000 0.449 22 K N 1.753 122.118 120.400 -0.058 0.000 2.155 22 K HA 0.021 4.341 4.320 0.000 0.000 0.240 22 K C 0.653 177.220 176.600 -0.056 0.000 1.193 22 K CA 0.265 56.520 56.287 -0.053 0.000 1.104 22 K CB 0.035 32.510 32.500 -0.041 0.000 1.558 22 K HN -0.121 nan 8.250 nan 0.000 0.313 23 K N 1.612 121.975 120.400 -0.062 0.000 2.826 23 K HA 0.112 4.432 4.320 0.000 0.000 0.187 23 K C -0.401 176.158 176.600 -0.068 0.000 1.662 23 K CA 0.420 56.672 56.287 -0.058 0.000 1.307 23 K CB 0.712 33.179 32.500 -0.054 0.000 1.792 23 K HN 0.406 nan 8.250 nan 0.000 0.618 24 E N 1.196 121.344 120.200 -0.086 0.000 3.085 24 E HA 0.132 4.482 4.350 0.000 0.000 0.179 24 E C 0.213 176.712 176.600 -0.168 0.000 0.951 24 E CA -0.033 56.296 56.400 -0.119 0.000 1.326 24 E CB 1.020 30.664 29.700 -0.094 0.000 1.043 24 E HN -0.018 nan 8.360 nan 0.000 0.457 25 L N 0.681 121.816 121.223 -0.147 0.000 2.585 25 L HA 0.299 4.639 4.340 0.000 0.000 0.226 25 L C 1.547 178.301 176.870 -0.193 0.000 1.113 25 L CA 0.834 55.580 54.840 -0.157 0.000 0.876 25 L CB 0.067 42.069 42.059 -0.096 0.000 1.072 25 L HN 0.306 nan 8.230 nan 0.000 0.468 26 M N -1.174 118.314 119.600 -0.187 0.000 2.541 26 M HA 0.031 4.511 4.480 0.000 0.000 0.252 26 M C 0.841 176.959 176.300 -0.304 0.000 1.125 26 M CA 0.819 56.018 55.300 -0.168 0.000 1.091 26 M CB 0.377 32.917 32.600 -0.099 0.000 1.420 26 M HN -0.060 nan 8.290 nan 0.000 0.486 27 E N 0.341 120.272 120.200 -0.448 0.000 2.411 27 E HA 0.216 4.566 4.350 0.000 0.000 0.204 27 E C 0.304 176.027 176.600 -1.462 0.000 1.059 27 E CA 0.155 56.060 56.400 -0.825 0.000 1.112 27 E CB 0.454 29.926 29.700 -0.380 0.000 1.168 27 E HN 0.524 nan 8.360 nan 0.000 0.445 28 L N -1.109 119.459 121.223 -1.092 0.000 4.183 28 L HA 0.190 4.530 4.340 0.000 0.000 0.406 28 L C 1.662 178.377 176.870 -0.258 0.000 1.119 28 L CA 0.089 54.548 54.840 -0.635 0.000 1.467 28 L CB 0.563 42.453 42.059 -0.281 0.000 1.684 28 L HN -0.096 nan 8.230 nan 0.000 0.633 29 R N 0.923 121.260 120.500 -0.272 0.000 2.312 29 R HA 0.154 4.494 4.340 0.000 0.000 0.205 29 R C 0.847 177.197 176.300 0.084 0.000 0.904 29 R CA -0.176 55.884 56.100 -0.067 0.000 1.052 29 R CB 0.222 30.476 30.300 -0.076 0.000 1.014 29 R HN 0.225 nan 8.270 nan 0.000 0.503 30 F N 0.382 120.323 119.950 -0.015 0.000 2.472 30 F HA 0.208 4.735 4.527 0.000 0.000 0.312 30 F C 0.122 175.913 175.800 -0.015 0.000 1.256 30 F CA -1.399 56.593 58.000 -0.013 0.000 1.275 30 F CB 0.342 39.336 39.000 -0.010 0.000 1.228 30 F HN -0.174 nan 8.300 nan 0.000 0.567 31 Q N 1.233 121.123 119.800 0.149 0.000 2.288 31 Q HA 0.451 4.791 4.340 0.000 0.000 0.258 31 Q C 0.160 176.089 176.000 -0.118 0.000 0.957 31 Q CA 0.082 55.895 55.803 0.016 0.000 0.919 31 Q CB 1.062 29.794 28.738 -0.009 0.000 1.185 31 Q HN 1.014 nan 8.270 nan 0.000 0.408 32 A N 2.091 124.869 122.820 -0.071 0.000 2.459 32 A HA 0.047 4.367 4.320 0.000 0.000 0.685 32 A C 0.813 178.271 177.584 -0.210 0.000 0.157 32 A CA 0.686 52.653 52.037 -0.116 0.000 0.058 32 A CB -1.462 17.456 19.000 -0.137 0.000 3.969 32 A HN 2.086 nan 8.150 nan 0.000 0.548 33 A N -1.423 121.332 122.820 -0.109 0.000 2.816 33 A HA 0.132 4.452 4.320 0.000 0.000 0.270 33 A C 1.503 179.185 177.584 0.164 0.000 1.413 33 A CA 2.464 54.463 52.037 -0.063 0.000 0.866 33 A CB -2.122 16.759 19.000 -0.198 0.000 1.032 33 A HN 2.792 nan 8.150 nan 0.000 0.642 34 A N -1.358 121.600 122.820 0.230 0.000 2.106 34 A HA 0.661 4.981 4.320 0.000 0.000 0.218 34 A C 1.704 179.380 177.584 0.155 0.000 1.718 34 A CA 0.936 53.195 52.037 0.369 0.000 0.768 34 A CB 0.181 19.409 19.000 0.381 0.000 1.321 34 A HN 2.446 nan 8.150 nan 0.000 0.567 35 G N -0.239 108.617 108.800 0.094 0.000 2.802 35 G HA2 0.412 4.372 3.960 0.000 0.000 0.273 35 G HA3 0.412 4.372 3.960 0.000 0.000 0.273 35 G C -0.198 174.719 174.900 0.029 0.000 3.313 35 G CA 0.389 45.519 45.100 0.050 0.000 0.606 35 G HN 0.513 nan 8.290 nan 0.000 0.377 36 Q N 1.237 121.051 119.800 0.024 0.000 2.387 36 Q HA 0.351 4.691 4.340 0.000 0.000 0.208 36 Q C 1.346 177.355 176.000 0.015 0.000 0.935 36 Q CA 0.264 56.076 55.803 0.014 0.000 0.891 36 Q CB 0.242 28.986 28.738 0.010 0.000 1.007 36 Q HN 0.479 nan 8.270 nan 0.000 0.548 37 L N 0.371 121.604 121.223 0.017 0.000 2.858 37 L HA 0.481 4.821 4.340 0.000 0.000 0.251 37 L C 1.470 178.353 176.870 0.021 0.000 1.149 37 L CA 0.045 54.896 54.840 0.018 0.000 0.955 37 L CB 0.449 42.516 42.059 0.013 0.000 1.289 37 L HN 0.265 nan 8.230 nan 0.000 0.542 38 A N 0.481 123.315 122.820 0.024 0.000 2.773 38 A HA -0.064 4.256 4.320 0.000 0.000 0.185 38 A C 1.124 178.726 177.584 0.030 0.000 1.559 38 A CA 0.821 52.874 52.037 0.026 0.000 0.663 38 A CB -0.184 18.834 19.000 0.031 0.000 1.098 38 A HN 0.325 nan 8.150 nan 0.000 0.495 39 Q N -0.630 119.190 119.800 0.033 0.000 2.805 39 Q HA 0.266 4.606 4.340 0.000 0.000 0.360 39 Q C -2.229 173.797 176.000 0.043 0.000 0.832 39 Q CA -1.415 54.414 55.803 0.044 0.000 1.020 39 Q CB 0.773 29.535 28.738 0.040 0.000 1.444 39 Q HN 0.305 nan 8.270 nan 0.000 0.391 40 P HA -0.228 nan 4.420 nan 0.000 0.220 40 P C -0.127 177.131 177.300 -0.070 0.000 1.155 40 P CA 1.354 64.445 63.100 -0.014 0.000 0.880 40 P CB 0.065 31.754 31.700 -0.019 0.000 0.790 41 H N -0.259 118.818 119.070 0.011 0.000 2.969 41 H HA 0.348 4.904 4.556 0.000 0.000 0.269 41 H C 0.532 175.863 175.328 0.005 0.000 1.223 41 H CA 0.435 56.487 56.048 0.008 0.000 1.400 41 H CB -0.415 29.352 29.762 0.008 0.000 1.500 41 H HN 0.001 nan 8.280 nan 0.000 0.486 42 R N 3.519 124.067 120.500 0.081 0.000 2.284 42 R HA 0.080 4.420 4.340 0.000 0.000 0.156 42 R C -1.384 174.921 176.300 0.009 0.000 1.145 42 R CA 0.044 56.180 56.100 0.061 0.000 0.733 42 R CB -0.685 29.639 30.300 0.041 0.000 1.309 42 R HN 0.360 nan 8.270 nan 0.000 0.466 43 V N -0.340 119.574 119.914 0.000 0.000 5.565 43 V HA 0.339 4.459 4.120 0.000 0.000 0.103 43 V C 0.645 176.736 176.094 -0.005 0.000 0.857 43 V CA -0.407 61.874 62.300 -0.031 0.000 1.349 43 V CB 0.189 31.967 31.823 -0.074 0.000 2.344 43 V HN 0.209 nan 8.190 nan 0.000 0.429 44 R N 0.971 121.465 120.500 -0.010 0.000 4.394 44 R HA 0.219 4.559 4.340 0.000 0.000 0.257 44 R C 0.516 176.864 176.300 0.079 0.000 1.727 44 R CA 0.156 56.268 56.100 0.020 0.000 1.497 44 R CB -0.042 30.262 30.300 0.005 0.000 1.406 44 R HN 0.482 nan 8.270 nan 0.000 0.745 45 Q N 0.709 120.571 119.800 0.103 0.000 2.023 45 Q HA 0.230 4.570 4.340 0.000 0.000 0.211 45 Q C -0.925 175.127 176.000 0.087 0.000 0.787 45 Q CA 0.021 55.922 55.803 0.163 0.000 1.035 45 Q CB 0.641 29.598 28.738 0.365 0.000 1.221 45 Q HN 0.442 nan 8.270 nan 0.000 0.443 46 L N 0.203 121.461 121.223 0.058 0.000 2.332 46 L HA 0.351 4.691 4.340 0.000 0.000 0.260 46 L C -0.764 176.123 176.870 0.028 0.000 1.344 46 L CA 0.198 55.062 54.840 0.040 0.000 0.741 46 L CB 0.412 42.490 42.059 0.032 0.000 0.930 46 L HN 0.011 nan 8.230 nan 0.000 0.556 47 R N -0.019 120.500 120.500 0.032 0.000 2.504 47 R HA 0.269 4.609 4.340 0.000 0.000 0.341 47 R C 0.963 177.282 176.300 0.031 0.000 0.905 47 R CA -0.238 55.876 56.100 0.024 0.000 1.133 47 R CB 0.618 30.927 30.300 0.015 0.000 1.704 47 R HN 0.240 nan 8.270 nan 0.000 0.503 48 R N 1.559 122.082 120.500 0.038 0.000 2.507 48 R HA 0.079 4.419 4.340 0.000 0.000 0.298 48 R C 0.865 177.196 176.300 0.052 0.000 0.999 48 R CA 0.375 56.498 56.100 0.038 0.000 1.082 48 R CB 0.146 30.466 30.300 0.033 0.000 1.246 48 R HN 0.067 nan 8.270 nan 0.000 0.553 49 E N -1.554 118.683 120.200 0.061 0.000 2.268 49 E HA -0.038 4.312 4.350 0.000 0.000 0.195 49 E C -0.033 176.658 176.600 0.151 0.000 0.995 49 E CA 0.802 57.258 56.400 0.094 0.000 0.836 49 E CB 0.210 29.951 29.700 0.069 0.000 0.763 49 E HN -0.002 nan 8.360 nan 0.000 0.491 50 V N 0.184 120.167 119.914 0.116 0.000 2.791 50 V HA 0.727 4.847 4.120 0.000 0.000 0.258 50 V C -0.702 175.435 176.094 0.071 0.000 0.875 50 V CA -0.203 62.181 62.300 0.140 0.000 0.922 50 V CB 0.690 32.619 31.823 0.177 0.000 1.034 50 V HN 0.412 nan 8.190 nan 0.000 0.492 51 A N 2.703 125.550 122.820 0.046 0.000 2.583 51 A HA 0.686 5.006 4.320 0.000 0.000 0.298 51 A C 0.318 177.911 177.584 0.015 0.000 1.055 51 A CA 0.341 52.394 52.037 0.026 0.000 0.714 51 A CB 1.465 20.482 19.000 0.027 0.000 1.277 51 A HN 1.397 nan 8.150 nan 0.000 0.406 52 Q N 0.246 120.049 119.800 0.004 0.000 2.305 52 Q HA -0.228 4.112 4.340 0.000 0.000 0.203 52 Q C -0.718 175.273 176.000 -0.015 0.000 0.663 52 Q CA 2.357 58.158 55.803 -0.003 0.000 1.389 52 Q CB -2.031 26.709 28.738 0.003 0.000 1.566 52 Q HN 0.938 nan 8.270 nan 0.000 0.755 53 L N -0.680 120.530 121.223 -0.021 0.000 3.135 53 L HA 0.383 4.723 4.340 0.000 0.000 0.279 53 L C 0.546 177.370 176.870 -0.078 0.000 1.200 53 L CA 0.008 54.813 54.840 -0.057 0.000 1.016 53 L CB 0.292 42.317 42.059 -0.056 0.000 1.391 53 L HN 0.209 nan 8.230 nan 0.000 0.588 54 N N 0.226 118.901 118.700 -0.041 0.000 2.282 54 N HA 0.081 4.821 4.740 0.000 0.000 0.240 54 N C 0.166 175.657 175.510 -0.031 0.000 1.182 54 N CA -0.126 52.902 53.050 -0.037 0.000 0.874 54 N CB 1.039 39.521 38.487 -0.008 0.000 1.126 54 N HN 0.195 nan 8.380 nan 0.000 0.516 55 T N -2.509 112.023 114.554 -0.036 0.000 2.952 55 T HA 0.284 4.634 4.350 0.000 0.000 0.286 55 T C 0.951 175.627 174.700 -0.040 0.000 1.024 55 T CA -0.521 61.562 62.100 -0.029 0.000 1.029 55 T CB 1.752 70.606 68.868 -0.023 0.000 1.094 55 T HN 0.174 nan 8.240 nan 0.000 0.515 56 V N -1.615 118.278 119.914 -0.034 0.000 5.359 56 V HA -0.180 3.940 4.120 0.000 0.000 0.278 56 V C 0.278 176.343 176.094 -0.050 0.000 0.622 56 V CA 2.064 64.341 62.300 -0.038 0.000 0.649 56 V CB -2.799 29.000 31.823 -0.041 0.000 0.408 56 V HN 1.320 nan 8.190 nan 0.000 0.918 57 K N -0.379 119.996 120.400 -0.043 0.000 2.613 57 K HA 0.705 5.025 4.320 0.000 0.000 0.209 57 K C 0.658 177.241 176.600 -0.028 0.000 1.556 57 K CA 0.823 57.082 56.287 -0.046 0.000 1.017 57 K CB 0.866 33.332 32.500 -0.057 0.000 1.291 57 K HN 1.677 nan 8.250 nan 0.000 0.629 58 A N 0.655 123.462 122.820 -0.023 0.000 2.602 58 A HA 0.390 4.710 4.320 0.000 0.000 0.238 58 A C -0.190 177.385 177.584 -0.015 0.000 0.863 58 A CA 0.070 52.098 52.037 -0.015 0.000 1.148 58 A CB 0.125 19.118 19.000 -0.012 0.000 1.227 58 A HN 0.179 nan 8.150 nan 0.000 0.460 59 E N -0.279 119.910 120.200 -0.018 0.000 3.242 59 E HA 0.172 4.522 4.350 0.000 0.000 0.122 59 E C -0.669 175.919 176.600 -0.019 0.000 0.893 59 E CA 0.103 56.493 56.400 -0.016 0.000 1.520 59 E CB 0.111 29.801 29.700 -0.016 0.000 1.004 59 E HN 0.296 nan 8.360 nan 0.000 0.373 60 L N -1.048 120.162 121.223 -0.021 0.000 1.326 60 L HA 0.257 4.597 4.340 0.000 0.000 0.115 60 L C 1.169 178.025 176.870 -0.024 0.000 1.379 60 L CA 1.322 56.148 54.840 -0.024 0.000 1.199 60 L CB -0.913 41.127 42.059 -0.031 0.000 2.485 60 L HN 0.117 nan 8.230 nan 0.000 0.472 61 A N 0.293 123.097 122.820 -0.027 0.000 2.239 61 A HA -0.009 4.311 4.320 0.000 0.000 0.209 61 A C 1.735 179.309 177.584 -0.017 0.000 1.171 61 A CA 0.564 52.586 52.037 -0.025 0.000 0.768 61 A CB -0.633 18.348 19.000 -0.031 0.000 0.790 61 A HN 0.445 nan 8.150 nan 0.000 0.478 62 R N 0.307 120.798 120.500 -0.015 0.000 2.285 62 R HA -0.037 4.303 4.340 0.000 0.000 0.213 62 R C -0.081 176.214 176.300 -0.009 0.000 1.068 62 R CA 0.478 56.571 56.100 -0.011 0.000 1.004 62 R CB -0.163 30.131 30.300 -0.010 0.000 0.873 62 R HN 0.415 nan 8.270 nan 0.000 0.467 63 K N 0.931 121.324 120.400 -0.010 0.000 2.319 63 K HA -0.025 4.295 4.320 0.000 0.000 0.277 63 K C 0.664 177.260 176.600 -0.006 0.000 1.111 63 K CA -0.150 56.132 56.287 -0.008 0.000 1.093 63 K CB 0.778 33.273 32.500 -0.010 0.000 0.910 63 K HN 0.197 nan 8.250 nan 0.000 0.452 64 G N 2.693 111.490 108.800 -0.005 0.000 2.930 64 G HA2 0.181 4.141 3.960 0.000 0.000 0.209 64 G HA3 0.181 4.141 3.960 0.000 0.000 0.209 64 G C -0.525 174.373 174.900 -0.003 0.000 2.018 64 G CA -0.115 44.983 45.100 -0.003 0.000 0.751 64 G HN 0.422 nan 8.290 nan 0.000 0.770 65 E N -0.107 120.091 120.200 -0.003 0.000 2.372 65 E HA 0.306 4.656 4.350 0.000 0.000 0.279 65 E C -1.003 175.596 176.600 -0.002 0.000 0.946 65 E CA -0.424 55.975 56.400 -0.002 0.000 0.769 65 E CB 2.162 31.861 29.700 -0.002 0.000 1.230 65 E HN 0.702 nan 8.360 nan 0.000 0.442 66 Q N 0.000 119.798 119.800 -0.003 0.000 0.000 66 Q HA 0.000 4.340 4.340 0.000 0.000 0.000 66 Q CA 0.000 55.801 55.803 -0.003 0.000 0.000 66 Q CB 0.000 28.736 28.738 -0.003 0.000 0.000 66 Q HN 0.000 nan 8.270 nan 0.000 0.000