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 2wdm_1_O DATA FIRST_RESID 2 DATA SEQUENCE PITKEEKQKV IQEFARFPGD TGSTEVQVAL LTLRINRLSE HLKVHKKDHH DATA SEQUENCE SHRGLLMMVG QRRRLLRYLQ REDPERYRAL IEKLGIRG 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.025 0.000 1.155 2 P CA 0.000 63.078 63.100 -0.036 0.000 0.800 2 P CB 0.000 31.673 31.700 -0.044 0.000 0.726 3 I N 0.864 121.421 120.570 -0.023 0.000 2.714 3 I HA 0.340 4.510 4.170 -0.000 0.000 0.274 3 I C -0.019 176.091 176.117 -0.011 0.000 1.261 3 I CA -0.352 60.939 61.300 -0.015 0.000 1.008 3 I CB -0.016 37.974 38.000 -0.017 0.000 1.289 3 I HN 0.287 nan 8.210 nan 0.000 0.529 4 T N 1.811 116.360 114.554 -0.008 0.000 2.923 4 T HA -0.012 4.338 4.350 -0.000 0.000 0.320 4 T C 1.386 176.084 174.700 -0.004 0.000 1.074 4 T CA 0.556 62.652 62.100 -0.006 0.000 1.131 4 T CB 0.793 69.659 68.868 -0.003 0.000 1.058 4 T HN 0.830 nan 8.240 nan 0.000 0.535 5 K N 1.662 122.060 120.400 -0.004 0.000 2.280 5 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 5 K C 1.690 178.291 176.600 0.002 0.000 1.047 5 K CA 1.593 57.879 56.287 -0.002 0.000 0.942 5 K CB -0.167 32.332 32.500 -0.002 0.000 0.739 5 K HN 0.814 nan 8.250 nan 0.000 0.457 6 E N 1.719 121.920 120.200 0.002 0.000 2.031 6 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 6 E C 2.085 178.689 176.600 0.007 0.000 0.994 6 E CA 1.367 57.769 56.400 0.004 0.000 0.800 6 E CB -0.104 29.598 29.700 0.003 0.000 0.752 6 E HN 0.445 nan 8.360 nan 0.000 0.447 7 E N 1.233 121.437 120.200 0.006 0.000 2.086 7 E HA -0.299 4.051 4.350 -0.000 0.000 0.200 7 E C 2.088 178.697 176.600 0.016 0.000 1.012 7 E CA 1.556 57.962 56.400 0.010 0.000 0.812 7 E CB 0.036 29.740 29.700 0.006 0.000 0.743 7 E HN 0.060 nan 8.360 nan 0.000 0.453 8 K N -0.151 120.256 120.400 0.011 0.000 1.973 8 K HA -0.246 4.074 4.320 -0.000 0.000 0.212 8 K C 2.293 178.906 176.600 0.022 0.000 1.047 8 K CA 1.773 58.067 56.287 0.013 0.000 0.937 8 K CB -0.035 32.467 32.500 0.003 0.000 0.721 8 K HN 0.009 nan 8.250 nan 0.000 0.440 9 Q N 1.312 121.121 119.800 0.015 0.000 2.065 9 Q HA -0.290 4.050 4.340 -0.000 0.000 0.213 9 Q C 1.968 177.982 176.000 0.024 0.000 1.012 9 Q CA 2.299 58.111 55.803 0.016 0.000 0.876 9 Q CB -0.845 27.899 28.738 0.009 0.000 0.954 9 Q HN 0.347 nan 8.270 nan 0.000 0.413 10 K N 1.013 121.426 120.400 0.022 0.000 2.013 10 K HA -0.192 4.128 4.320 -0.000 0.000 0.225 10 K C 1.999 178.629 176.600 0.050 0.000 1.056 10 K CA 2.413 58.714 56.287 0.022 0.000 0.971 10 K CB -1.115 31.398 32.500 0.021 0.000 0.731 10 K HN 0.069 nan 8.250 nan 0.000 0.450 11 V N 1.249 121.215 119.914 0.086 0.000 2.250 11 V HA -0.338 3.782 4.120 -0.000 0.000 0.253 11 V C 2.499 178.738 176.094 0.241 0.000 1.065 11 V CA 2.497 64.907 62.300 0.183 0.000 1.039 11 V CB -0.564 31.334 31.823 0.124 0.000 0.647 11 V HN 0.421 nan 8.190 nan 0.000 0.446 12 I N -0.267 120.378 120.570 0.125 0.000 2.076 12 I HA -0.338 3.832 4.170 -0.000 0.000 0.237 12 I C 2.395 178.557 176.117 0.074 0.000 1.059 12 I CA 1.896 63.255 61.300 0.098 0.000 1.317 12 I CB -0.597 37.424 38.000 0.035 0.000 1.037 12 I HN 0.339 nan 8.210 nan 0.000 0.398 13 Q N 0.227 120.041 119.800 0.023 0.000 2.547 13 Q HA -0.187 4.153 4.340 -0.000 0.000 0.217 13 Q C 1.248 177.210 176.000 -0.063 0.000 0.978 13 Q CA 0.511 56.302 55.803 -0.020 0.000 0.962 13 Q CB -0.077 28.649 28.738 -0.019 0.000 0.990 13 Q HN 0.358 nan 8.270 nan 0.000 0.538 14 E N -0.919 119.236 120.200 -0.075 0.000 2.490 14 E HA 0.057 4.407 4.350 -0.000 0.000 0.209 14 E C 0.128 176.342 176.600 -0.643 0.000 0.971 14 E CA 0.342 56.551 56.400 -0.319 0.000 0.988 14 E CB 0.411 29.909 29.700 -0.336 0.000 1.029 14 E HN 0.283 nan 8.360 nan 0.000 0.496 15 F N -0.400 119.523 119.950 -0.045 0.000 2.831 15 F HA 0.498 5.025 4.527 -0.000 0.000 0.334 15 F C 0.674 176.424 175.800 -0.082 0.000 1.071 15 F CA -0.110 57.861 58.000 -0.048 0.000 1.172 15 F CB 0.286 39.264 39.000 -0.035 0.000 1.054 15 F HN -0.039 nan 8.300 nan 0.000 0.572 16 A N 1.977 124.806 122.820 0.016 0.000 2.537 16 A HA 0.153 4.473 4.320 -0.000 0.000 0.260 16 A C 1.338 178.810 177.584 -0.187 0.000 1.082 16 A CA -0.308 51.647 52.037 -0.136 0.000 0.765 16 A CB 0.198 19.090 19.000 -0.180 0.000 1.019 16 A HN 0.187 nan 8.150 nan 0.000 0.507 17 R N 1.904 122.271 120.500 -0.222 0.000 2.171 17 R HA -0.198 4.142 4.340 -0.000 0.000 0.232 17 R C 0.600 176.854 176.300 -0.077 0.000 1.116 17 R CA 1.936 57.971 56.100 -0.109 0.000 0.901 17 R CB -1.351 28.936 30.300 -0.021 0.000 0.850 17 R HN 0.835 nan 8.270 nan 0.000 0.431 18 F N 0.297 120.264 119.950 0.028 0.000 2.425 18 F HA 0.618 5.145 4.527 0.000 0.000 0.331 18 F C -2.391 173.420 175.800 0.018 0.000 1.085 18 F CA -3.931 54.080 58.000 0.019 0.000 1.028 18 F CB -0.257 38.754 39.000 0.018 0.000 1.177 18 F HN -0.129 nan 8.300 nan 0.000 0.487 19 P HA 0.126 nan 4.420 nan 0.000 0.271 19 P C 0.917 178.292 177.300 0.125 0.000 1.228 19 P CA 1.686 64.833 63.100 0.078 0.000 0.797 19 P CB 0.364 32.126 31.700 0.103 0.000 0.914 20 G N -0.230 108.605 108.800 0.058 0.000 2.238 20 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.270 20 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.270 20 G C 0.325 175.246 174.900 0.035 0.000 0.977 20 G CA 0.554 45.705 45.100 0.086 0.000 0.639 20 G HN 0.724 nan 8.290 nan 0.000 0.544 21 D N 1.108 121.384 120.400 -0.207 0.000 2.346 21 D HA 0.389 5.029 4.640 -0.000 0.000 0.267 21 D C 1.834 178.029 176.300 -0.174 0.000 1.320 21 D CA 0.903 54.658 54.000 -0.408 0.000 0.951 21 D CB 0.393 40.558 40.800 -1.059 0.000 1.079 21 D HN 0.387 nan 8.370 nan 0.000 0.509 22 T N 0.087 114.604 114.554 -0.062 0.000 3.033 22 T HA 0.214 4.564 4.350 -0.000 0.000 0.248 22 T C 1.462 176.146 174.700 -0.027 0.000 1.040 22 T CA 0.465 62.546 62.100 -0.031 0.000 1.133 22 T CB -0.020 68.847 68.868 -0.002 0.000 0.895 22 T HN 0.246 nan 8.240 nan 0.000 0.465 23 G N 1.353 110.144 108.800 -0.014 0.000 2.832 23 G HA2 0.379 4.339 3.960 -0.000 0.000 0.187 23 G HA3 0.379 4.339 3.960 -0.000 0.000 0.187 23 G C 0.295 175.183 174.900 -0.021 0.000 1.817 23 G CA 0.562 45.656 45.100 -0.009 0.000 0.896 23 G HN 1.072 nan 8.290 nan 0.000 0.453 24 S N -3.177 112.523 115.700 0.000 0.000 3.657 24 S HA -0.186 4.284 4.470 -0.000 0.000 0.793 24 S C 1.215 175.817 174.600 0.002 0.000 1.375 24 S CA 1.117 59.321 58.200 0.008 0.000 1.212 24 S CB -1.191 61.987 63.200 -0.036 0.000 0.468 24 S HN 0.788 nan 8.310 nan 0.000 0.550 25 T N 2.718 117.292 114.554 0.033 0.000 2.739 25 T HA 0.048 4.398 4.350 -0.000 0.000 0.249 25 T C 1.600 176.318 174.700 0.030 0.000 1.050 25 T CA 1.245 63.367 62.100 0.038 0.000 1.165 25 T CB -0.516 68.427 68.868 0.125 0.000 0.872 25 T HN 0.743 nan 8.240 nan 0.000 0.411 26 E N 0.923 121.159 120.200 0.060 0.000 2.301 26 E HA -0.131 4.219 4.350 -0.000 0.000 0.202 26 E C 2.037 178.635 176.600 -0.003 0.000 1.017 26 E CA 0.901 57.334 56.400 0.055 0.000 0.831 26 E CB -0.297 29.469 29.700 0.110 0.000 0.742 26 E HN 0.287 nan 8.360 nan 0.000 0.491 27 V N 0.640 120.550 119.914 -0.007 0.000 2.575 27 V HA -0.149 3.971 4.120 -0.000 0.000 0.242 27 V C 2.158 178.206 176.094 -0.078 0.000 1.045 27 V CA 1.047 63.329 62.300 -0.030 0.000 1.065 27 V CB -0.271 31.549 31.823 -0.006 0.000 0.717 27 V HN 0.129 nan 8.190 nan 0.000 0.467 28 Q N -0.183 119.584 119.800 -0.055 0.000 2.197 28 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 28 Q C 2.240 178.192 176.000 -0.080 0.000 0.984 28 Q CA 1.849 57.617 55.803 -0.058 0.000 0.869 28 Q CB -0.231 28.479 28.738 -0.047 0.000 0.906 28 Q HN 0.544 nan 8.270 nan 0.000 0.426 29 V N 0.324 120.180 119.914 -0.097 0.000 2.273 29 V HA -0.194 3.926 4.120 -0.000 0.000 0.242 29 V C 2.202 178.173 176.094 -0.205 0.000 1.035 29 V CA 1.651 63.882 62.300 -0.116 0.000 1.013 29 V CB -0.963 30.810 31.823 -0.084 0.000 0.652 29 V HN 0.382 nan 8.190 nan 0.000 0.452 30 A N -0.517 122.080 122.820 -0.372 0.000 1.978 30 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 30 A C 2.145 179.540 177.584 -0.315 0.000 1.170 30 A CA 1.966 53.640 52.037 -0.604 0.000 0.636 30 A CB -0.515 17.605 19.000 -1.466 0.000 0.810 30 A HN 0.425 nan 8.150 nan 0.000 0.448 31 L N -0.863 120.240 121.223 -0.199 0.000 2.068 31 L HA 0.031 4.371 4.340 -0.000 0.000 0.204 31 L C 2.414 179.231 176.870 -0.087 0.000 1.076 31 L CA 1.238 56.015 54.840 -0.105 0.000 0.753 31 L CB -0.395 41.623 42.059 -0.069 0.000 0.910 31 L HN 0.395 nan 8.230 nan 0.000 0.439 32 L N -1.359 119.811 121.223 -0.089 0.000 2.017 32 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 32 L C 2.374 179.204 176.870 -0.068 0.000 1.073 32 L CA 1.830 56.629 54.840 -0.068 0.000 0.745 32 L CB -0.709 41.314 42.059 -0.060 0.000 0.894 32 L HN 0.301 nan 8.230 nan 0.000 0.432 33 T N 0.298 114.800 114.554 -0.088 0.000 2.565 33 T HA -0.276 4.074 4.350 -0.000 0.000 0.265 33 T C 1.772 176.437 174.700 -0.058 0.000 1.082 33 T CA 1.796 63.850 62.100 -0.077 0.000 1.173 33 T CB -0.390 68.415 68.868 -0.107 0.000 0.864 33 T HN 0.075 nan 8.240 nan 0.000 0.425 34 L N 0.685 121.871 121.223 -0.062 0.000 2.187 34 L HA -0.034 4.306 4.340 -0.000 0.000 0.213 34 L C 2.575 179.426 176.870 -0.031 0.000 1.100 34 L CA 1.541 56.359 54.840 -0.036 0.000 0.765 34 L CB -0.599 41.445 42.059 -0.026 0.000 0.904 34 L HN 0.170 nan 8.230 nan 0.000 0.437 35 R N -0.968 119.509 120.500 -0.039 0.000 2.115 35 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 35 R C 2.228 178.506 176.300 -0.036 0.000 1.100 35 R CA 1.003 57.081 56.100 -0.037 0.000 0.980 35 R CB -0.218 30.058 30.300 -0.041 0.000 0.875 35 R HN 0.350 nan 8.270 nan 0.000 0.445 36 I N 1.048 121.596 120.570 -0.037 0.000 2.162 36 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 36 I C 1.627 177.729 176.117 -0.024 0.000 1.076 36 I CA 1.461 62.740 61.300 -0.035 0.000 1.353 36 I CB -0.459 37.519 38.000 -0.037 0.000 1.063 36 I HN 0.237 nan 8.210 nan 0.000 0.408 37 N N 0.359 119.048 118.700 -0.019 0.000 2.132 37 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 37 N C 1.961 177.472 175.510 0.002 0.000 1.015 37 N CA 0.874 53.920 53.050 -0.007 0.000 0.864 37 N CB -0.093 38.390 38.487 -0.007 0.000 1.006 37 N HN 0.267 nan 8.380 nan 0.000 0.430 38 R N 1.331 121.829 120.500 -0.004 0.000 2.082 38 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 38 R C 2.355 178.665 176.300 0.018 0.000 1.140 38 R CA 0.773 56.874 56.100 0.002 0.000 0.920 38 R CB -1.236 29.054 30.300 -0.016 0.000 0.828 38 R HN 0.303 nan 8.270 nan 0.000 0.430 39 L N 1.095 122.318 121.223 0.000 0.000 2.129 39 L HA -0.247 4.093 4.340 -0.000 0.000 0.212 39 L C 2.592 179.496 176.870 0.056 0.000 1.087 39 L CA 1.490 56.344 54.840 0.023 0.000 0.757 39 L CB -0.341 41.708 42.059 -0.017 0.000 0.896 39 L HN 0.260 nan 8.230 nan 0.000 0.434 40 S N -0.217 115.494 115.700 0.019 0.000 2.359 40 S HA -0.283 4.187 4.470 -0.000 0.000 0.222 40 S C 1.773 176.397 174.600 0.039 0.000 1.038 40 S CA 1.971 60.179 58.200 0.014 0.000 1.051 40 S CB -0.150 63.052 63.200 0.004 0.000 0.944 40 S HN 0.460 nan 8.310 nan 0.000 0.433 41 E N -0.049 120.181 120.200 0.049 0.000 2.118 41 E HA -0.128 4.222 4.350 -0.000 0.000 0.195 41 E C 1.837 178.489 176.600 0.086 0.000 0.992 41 E CA 1.569 58.005 56.400 0.059 0.000 0.804 41 E CB -0.521 29.212 29.700 0.055 0.000 0.741 41 E HN 0.808 nan 8.360 nan 0.000 0.458 42 H N 0.004 119.079 119.070 0.008 0.000 2.290 42 H HA -0.076 4.480 4.556 -0.000 0.000 0.298 42 H C 1.861 177.212 175.328 0.039 0.000 1.087 42 H CA 1.976 58.016 56.048 -0.013 0.000 1.291 42 H CB -0.369 29.335 29.762 -0.096 0.000 1.369 42 H HN 0.133 nan 8.280 nan 0.000 0.492 43 L N 0.187 121.359 121.223 -0.085 0.000 2.042 43 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 43 L C 2.699 179.552 176.870 -0.029 0.000 1.076 43 L CA 1.792 56.581 54.840 -0.085 0.000 0.749 43 L CB -0.501 41.583 42.059 0.042 0.000 0.893 43 L HN 0.303 nan 8.230 nan 0.000 0.432 44 K N -0.100 120.305 120.400 0.008 0.000 2.218 44 K HA -0.170 4.150 4.320 -0.000 0.000 0.205 44 K C 1.735 178.340 176.600 0.009 0.000 1.046 44 K CA 1.319 57.617 56.287 0.019 0.000 0.933 44 K CB 0.126 32.641 32.500 0.026 0.000 0.728 44 K HN 0.178 nan 8.250 nan 0.000 0.454 45 V N -0.538 119.395 119.914 0.031 0.000 2.575 45 V HA -0.047 4.073 4.120 -0.000 0.000 0.242 45 V C 0.295 176.320 176.094 -0.115 0.000 1.045 45 V CA 0.880 63.178 62.300 -0.004 0.000 1.065 45 V CB -0.222 31.642 31.823 0.068 0.000 0.717 45 V HN 0.252 nan 8.190 nan 0.000 0.467 46 H N 1.547 120.474 119.070 -0.239 0.000 2.375 46 H HA 0.279 4.835 4.556 0.000 0.000 0.230 46 H C 1.259 176.464 175.328 -0.204 0.000 1.511 46 H CA -0.890 55.023 56.048 -0.225 0.000 1.215 46 H CB -0.116 29.463 29.762 -0.305 0.000 1.580 46 H HN 0.271 nan 8.280 nan 0.000 0.537 47 K N 0.258 120.632 120.400 -0.044 0.000 2.589 47 K HA -0.116 4.204 4.320 -0.000 0.000 0.195 47 K C 0.758 177.254 176.600 -0.173 0.000 1.040 47 K CA 0.606 56.861 56.287 -0.052 0.000 0.950 47 K CB 0.230 32.726 32.500 -0.007 0.000 0.781 47 K HN 0.148 nan 8.250 nan 0.000 0.486 48 K N 1.331 121.621 120.400 -0.183 0.000 2.400 48 K HA 0.008 4.328 4.320 -0.000 0.000 0.194 48 K C -0.051 176.280 176.600 -0.449 0.000 1.033 48 K CA 0.132 56.243 56.287 -0.293 0.000 1.021 48 K CB -0.023 32.419 32.500 -0.096 0.000 0.808 48 K HN 0.198 nan 8.250 nan 0.000 0.505 49 D N 0.926 121.165 120.400 -0.269 0.000 2.352 49 D HA -0.009 4.631 4.640 -0.000 0.000 0.245 49 D C 0.594 176.822 176.300 -0.121 0.000 1.224 49 D CA 0.177 54.112 54.000 -0.108 0.000 0.879 49 D CB 0.403 41.209 40.800 0.010 0.000 1.057 49 D HN 0.113 nan 8.370 nan 0.000 0.491 50 H N 2.752 121.946 119.070 0.207 0.000 2.557 50 H HA 0.011 4.567 4.556 -0.000 0.000 0.281 50 H C 1.076 176.494 175.328 0.150 0.000 0.990 50 H CA 0.458 56.594 56.048 0.147 0.000 1.278 50 H CB 0.260 30.044 29.762 0.036 0.000 1.451 50 H HN 0.564 nan 8.280 nan 0.000 0.516 51 H N 0.289 119.467 119.070 0.179 0.000 2.423 51 H HA -0.005 4.551 4.556 -0.000 0.000 0.297 51 H C 2.206 177.600 175.328 0.111 0.000 1.075 51 H CA 1.371 57.494 56.048 0.124 0.000 1.342 51 H CB 0.208 30.019 29.762 0.083 0.000 1.395 51 H HN 0.077 nan 8.280 nan 0.000 0.530 52 S N -0.750 115.094 115.700 0.241 0.000 2.461 52 S HA -0.130 4.340 4.470 -0.000 0.000 0.228 52 S C 1.940 176.625 174.600 0.142 0.000 1.005 52 S CA 0.382 58.675 58.200 0.154 0.000 0.942 52 S CB -0.093 63.203 63.200 0.159 0.000 0.776 52 S HN 0.582 nan 8.310 nan 0.000 0.514 53 H N 2.131 121.265 119.070 0.107 0.000 2.353 53 H HA 0.021 4.577 4.556 -0.000 0.000 0.300 53 H C 2.333 177.697 175.328 0.060 0.000 1.090 53 H CA 1.693 57.794 56.048 0.088 0.000 1.327 53 H CB -0.107 29.727 29.762 0.120 0.000 1.383 53 H HN 0.309 nan 8.280 nan 0.000 0.508 54 R N 0.160 120.793 120.500 0.221 0.000 2.105 54 R HA -0.093 4.247 4.340 -0.000 0.000 0.239 54 R C 2.574 178.906 176.300 0.052 0.000 1.135 54 R CA 1.476 57.653 56.100 0.128 0.000 0.967 54 R CB -0.606 29.734 30.300 0.067 0.000 0.861 54 R HN 0.357 nan 8.270 nan 0.000 0.442 55 G N 0.919 109.744 108.800 0.041 0.000 2.448 55 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 55 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 55 G C 1.249 176.133 174.900 -0.026 0.000 1.127 55 G CA 0.687 45.791 45.100 0.008 0.000 0.766 55 G HN 0.315 nan 8.290 nan 0.000 0.552 56 L N 0.390 121.572 121.223 -0.068 0.000 2.007 56 L HA 0.178 4.518 4.340 -0.000 0.000 0.205 56 L C 2.771 179.588 176.870 -0.088 0.000 1.073 56 L CA 1.219 55.987 54.840 -0.120 0.000 0.744 56 L CB -0.470 41.431 42.059 -0.264 0.000 0.898 56 L HN 0.164 nan 8.230 nan 0.000 0.435 57 L N -1.158 120.021 121.223 -0.074 0.000 2.089 57 L HA -0.311 4.029 4.340 -0.000 0.000 0.213 57 L C 2.558 179.426 176.870 -0.004 0.000 1.079 57 L CA 1.788 56.623 54.840 -0.008 0.000 0.758 57 L CB -0.642 41.454 42.059 0.061 0.000 0.891 57 L HN 0.421 nan 8.230 nan 0.000 0.433 58 M N -1.302 118.295 119.600 -0.005 0.000 2.098 58 M HA -0.185 4.295 4.480 -0.000 0.000 0.262 58 M C 2.450 178.741 176.300 -0.015 0.000 1.072 58 M CA 1.681 56.977 55.300 -0.006 0.000 1.133 58 M CB -0.307 32.291 32.600 -0.003 0.000 1.344 58 M HN 0.205 nan 8.290 nan 0.000 0.414 59 M N -0.058 119.528 119.600 -0.023 0.000 2.106 59 M HA -0.209 4.271 4.480 -0.000 0.000 0.259 59 M C 2.159 178.443 176.300 -0.027 0.000 1.068 59 M CA 1.444 56.727 55.300 -0.028 0.000 1.100 59 M CB -0.720 31.858 32.600 -0.036 0.000 1.351 59 M HN 0.168 nan 8.290 nan 0.000 0.404 60 V N 0.091 119.989 119.914 -0.026 0.000 2.261 60 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 60 V C 2.649 178.737 176.094 -0.010 0.000 1.047 60 V CA 2.182 64.471 62.300 -0.019 0.000 1.015 60 V CB -1.873 29.940 31.823 -0.017 0.000 0.642 60 V HN 0.619 nan 8.190 nan 0.000 0.446 61 G N -0.789 108.007 108.800 -0.007 0.000 2.469 61 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.220 61 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.220 61 G C 1.537 176.433 174.900 -0.007 0.000 1.136 61 G CA 1.322 46.420 45.100 -0.004 0.000 0.759 61 G HN 0.506 nan 8.290 nan 0.000 0.562 62 Q N 0.383 120.175 119.800 -0.013 0.000 2.020 62 Q HA -0.030 4.310 4.340 -0.000 0.000 0.202 62 Q C 2.544 178.534 176.000 -0.017 0.000 0.982 62 Q CA 1.837 57.629 55.803 -0.019 0.000 0.838 62 Q CB -0.422 28.301 28.738 -0.024 0.000 0.899 62 Q HN 0.522 nan 8.270 nan 0.000 0.423 63 R N -0.222 120.268 120.500 -0.015 0.000 2.105 63 R HA -0.177 4.163 4.340 -0.000 0.000 0.239 63 R C 2.363 178.667 176.300 0.006 0.000 1.135 63 R CA 1.599 57.693 56.100 -0.009 0.000 0.967 63 R CB -0.228 30.064 30.300 -0.013 0.000 0.861 63 R HN 0.247 nan 8.270 nan 0.000 0.442 64 R N 0.201 120.705 120.500 0.006 0.000 2.082 64 R HA -0.188 4.152 4.340 -0.000 0.000 0.234 64 R C 2.136 178.442 176.300 0.009 0.000 1.136 64 R CA 1.966 58.072 56.100 0.011 0.000 0.935 64 R CB -0.163 30.142 30.300 0.008 0.000 0.842 64 R HN 0.087 nan 8.270 nan 0.000 0.430 65 R N 0.433 120.937 120.500 0.005 0.000 2.115 65 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 65 R C 2.244 178.566 176.300 0.036 0.000 1.133 65 R CA 1.718 57.825 56.100 0.011 0.000 0.935 65 R CB -1.109 29.188 30.300 -0.006 0.000 0.853 65 R HN 0.202 nan 8.270 nan 0.000 0.433 66 L N 0.086 121.321 121.223 0.021 0.000 1.970 66 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 66 L C 2.340 179.266 176.870 0.094 0.000 1.071 66 L CA 1.630 56.500 54.840 0.050 0.000 0.751 66 L CB -0.884 41.180 42.059 0.009 0.000 0.889 66 L HN 0.157 nan 8.230 nan 0.000 0.432 67 L N -1.012 120.241 121.223 0.050 0.000 2.043 67 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 67 L C 2.877 179.676 176.870 -0.117 0.000 1.075 67 L CA 1.395 56.257 54.840 0.036 0.000 0.752 67 L CB -0.337 41.775 42.059 0.087 0.000 0.891 67 L HN 0.293 nan 8.230 nan 0.000 0.432 68 R N -1.173 119.282 120.500 -0.075 0.000 2.075 68 R HA -0.231 4.109 4.340 -0.000 0.000 0.232 68 R C 2.429 178.666 176.300 -0.104 0.000 1.126 68 R CA 1.700 57.722 56.100 -0.130 0.000 0.963 68 R CB -0.429 29.840 30.300 -0.051 0.000 0.858 68 R HN 0.347 nan 8.270 nan 0.000 0.435 69 Y N 1.296 121.526 120.300 -0.117 0.000 2.070 69 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 69 Y C 2.016 177.855 175.900 -0.102 0.000 1.148 69 Y CA 1.875 59.923 58.100 -0.086 0.000 1.125 69 Y CB -0.627 37.803 38.460 -0.051 0.000 0.975 69 Y HN 0.135 nan 8.280 nan 0.000 0.492 70 L N 1.314 122.481 121.223 -0.093 0.000 1.989 70 L HA -0.261 4.079 4.340 -0.000 0.000 0.211 70 L C 2.583 179.276 176.870 -0.294 0.000 1.071 70 L CA 2.551 57.282 54.840 -0.182 0.000 0.749 70 L CB -1.531 40.559 42.059 0.052 0.000 0.890 70 L HN 0.584 nan 8.230 nan 0.000 0.431 71 Q N -0.401 119.096 119.800 -0.505 0.000 2.133 71 Q HA -0.322 4.018 4.340 -0.000 0.000 0.208 71 Q C 2.453 178.257 176.000 -0.327 0.000 0.991 71 Q CA 2.489 57.863 55.803 -0.716 0.000 0.867 71 Q CB -0.193 27.910 28.738 -1.059 0.000 0.911 71 Q HN 0.639 nan 8.270 nan 0.000 0.417 72 R N -0.139 120.181 120.500 -0.301 0.000 2.055 72 R HA -0.077 4.263 4.340 -0.000 0.000 0.228 72 R C 1.883 178.037 176.300 -0.244 0.000 1.143 72 R CA 1.279 57.245 56.100 -0.224 0.000 0.945 72 R CB -0.048 30.132 30.300 -0.199 0.000 0.841 72 R HN 0.164 nan 8.270 nan 0.000 0.429 73 E N 0.542 120.501 120.200 -0.401 0.000 2.510 73 E HA -0.119 4.231 4.350 -0.000 0.000 0.202 73 E C -0.710 175.766 176.600 -0.207 0.000 1.072 73 E CA 0.837 57.003 56.400 -0.390 0.000 0.883 73 E CB -0.028 29.214 29.700 -0.763 0.000 0.818 73 E HN 0.327 nan 8.360 nan 0.000 0.548 74 D N -1.495 118.817 120.400 -0.147 0.000 2.508 74 D HA 0.005 4.645 4.640 -0.000 0.000 0.162 74 D C -2.434 173.878 176.300 0.019 0.000 1.175 74 D CA -0.590 53.382 54.000 -0.047 0.000 1.295 74 D CB 0.747 41.538 40.800 -0.016 0.000 1.603 74 D HN -0.215 nan 8.370 nan 0.000 0.645 75 P HA -0.085 nan 4.420 nan 0.000 0.250 75 P C 0.444 177.817 177.300 0.121 0.000 1.239 75 P CA 0.611 63.770 63.100 0.098 0.000 0.756 75 P CB 0.668 32.400 31.700 0.053 0.000 1.013 76 E N 1.873 122.130 120.200 0.096 0.000 2.343 76 E HA -0.011 4.339 4.350 -0.000 0.000 0.223 76 E C 1.982 178.634 176.600 0.086 0.000 0.977 76 E CA 0.323 56.766 56.400 0.073 0.000 1.027 76 E CB -0.680 29.047 29.700 0.045 0.000 1.769 76 E HN -0.054 nan 8.360 nan 0.000 0.531 77 R N 0.717 121.267 120.500 0.084 0.000 2.417 77 R HA -0.192 4.148 4.340 -0.000 0.000 0.220 77 R C 1.867 178.248 176.300 0.135 0.000 1.128 77 R CA 1.274 57.428 56.100 0.090 0.000 1.048 77 R CB -0.848 29.505 30.300 0.087 0.000 0.835 77 R HN 0.318 nan 8.270 nan 0.000 0.483 78 Y N 2.601 122.910 120.300 0.015 0.000 2.153 78 Y HA -0.045 4.505 4.550 0.000 0.000 0.289 78 Y C 2.182 178.093 175.900 0.019 0.000 1.119 78 Y CA 1.045 59.153 58.100 0.014 0.000 1.116 78 Y CB -0.270 38.189 38.460 -0.001 0.000 1.004 78 Y HN -0.086 nan 8.280 nan 0.000 0.501 79 R N 0.753 121.095 120.500 -0.264 0.000 2.094 79 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 79 R C 2.548 178.741 176.300 -0.178 0.000 1.137 79 R CA 1.688 57.593 56.100 -0.324 0.000 0.943 79 R CB -1.170 29.045 30.300 -0.141 0.000 0.850 79 R HN 0.434 nan 8.270 nan 0.000 0.433 80 A N 1.603 124.383 122.820 -0.067 0.000 1.903 80 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 80 A C 2.174 179.761 177.584 0.006 0.000 1.191 80 A CA 1.776 53.803 52.037 -0.016 0.000 0.638 80 A CB -0.609 18.403 19.000 0.019 0.000 0.823 80 A HN 0.296 nan 8.150 nan 0.000 0.451 81 L N -0.628 120.608 121.223 0.023 0.000 1.993 81 L HA -0.013 4.327 4.340 -0.000 0.000 0.206 81 L C 2.178 179.050 176.870 0.004 0.000 1.074 81 L CA 1.774 56.657 54.840 0.071 0.000 0.746 81 L CB -0.538 41.584 42.059 0.106 0.000 0.896 81 L HN 0.418 nan 8.230 nan 0.000 0.435 82 I N 0.275 120.790 120.570 -0.093 0.000 2.229 82 I HA -0.363 3.807 4.170 -0.000 0.000 0.250 82 I C 2.360 178.418 176.117 -0.098 0.000 1.096 82 I CA 2.315 63.532 61.300 -0.139 0.000 1.358 82 I CB -0.591 37.161 38.000 -0.414 0.000 1.047 82 I HN 0.719 nan 8.210 nan 0.000 0.422 83 E N 0.914 121.054 120.200 -0.100 0.000 2.028 83 E HA -0.248 4.102 4.350 -0.000 0.000 0.190 83 E C 2.109 178.708 176.600 -0.002 0.000 0.984 83 E CA 1.054 57.421 56.400 -0.055 0.000 0.800 83 E CB -0.151 29.514 29.700 -0.058 0.000 0.758 83 E HN 0.471 nan 8.360 nan 0.000 0.448 84 K N 0.025 120.447 120.400 0.037 0.000 2.442 84 K HA -0.102 4.218 4.320 -0.000 0.000 0.199 84 K C 1.761 178.434 176.600 0.121 0.000 1.044 84 K CA 0.913 57.260 56.287 0.099 0.000 0.941 84 K CB 0.035 32.646 32.500 0.185 0.000 0.759 84 K HN 0.327 nan 8.250 nan 0.000 0.472 85 L N -1.537 119.724 121.223 0.062 0.000 2.781 85 L HA 0.266 4.606 4.340 -0.000 0.000 0.245 85 L C 0.569 177.443 176.870 0.008 0.000 1.118 85 L CA -0.191 54.668 54.840 0.031 0.000 0.918 85 L CB 0.325 42.364 42.059 -0.033 0.000 1.246 85 L HN 0.106 nan 8.230 nan 0.000 0.526 86 G N 2.567 111.367 108.800 -0.001 0.000 2.487 86 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.243 86 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.243 86 G C -0.513 174.380 174.900 -0.012 0.000 0.918 86 G CA 0.078 45.172 45.100 -0.010 0.000 1.260 86 G HN 0.249 nan 8.290 nan 0.000 0.408 87 I N 0.819 121.377 120.570 -0.021 0.000 3.457 87 I HA 0.722 4.892 4.170 -0.000 0.000 0.307 87 I C 0.635 176.751 176.117 -0.001 0.000 1.138 87 I CA -1.559 59.736 61.300 -0.007 0.000 0.974 87 I CB 1.784 39.785 38.000 0.002 0.000 1.324 87 I HN 0.520 nan 8.210 nan 0.000 0.485 88 R N 1.188 121.701 120.500 0.022 0.000 2.168 88 R HA -0.082 4.258 4.340 -0.000 0.000 0.364 88 R C -0.565 175.748 176.300 0.021 0.000 1.103 88 R CA 0.375 56.495 56.100 0.034 0.000 0.832 88 R CB -1.602 28.721 30.300 0.039 0.000 2.561 88 R HN 1.022 nan 8.270 nan 0.000 0.484 89 G N 0.000 108.813 108.800 0.022 0.000 5.446 89 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 89 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 89 G CA 0.000 45.110 45.100 0.017 0.000 0.502 89 G HN 0.000 nan 8.290 nan 0.000 0.925