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 2wdk_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 31.674 31.700 -0.044 0.000 0.726 3 I N 0.866 121.423 120.570 -0.022 0.000 2.714 3 I HA 0.341 4.511 4.170 -0.000 0.000 0.274 3 I C -0.007 176.104 176.117 -0.011 0.000 1.261 3 I CA -0.363 60.928 61.300 -0.015 0.000 1.008 3 I CB -0.043 37.947 38.000 -0.017 0.000 1.289 3 I HN 0.290 nan 8.210 nan 0.000 0.529 4 T N 1.803 116.352 114.554 -0.008 0.000 2.923 4 T HA -0.012 4.338 4.350 -0.000 0.000 0.320 4 T C 1.384 176.082 174.700 -0.004 0.000 1.074 4 T CA 0.556 62.653 62.100 -0.006 0.000 1.131 4 T CB 0.792 69.659 68.868 -0.003 0.000 1.058 4 T HN 0.829 nan 8.240 nan 0.000 0.535 5 K N 1.683 122.081 120.400 -0.003 0.000 2.280 5 K HA -0.168 4.152 4.320 -0.000 0.000 0.202 5 K C 1.695 178.296 176.600 0.002 0.000 1.047 5 K CA 1.597 57.883 56.287 -0.001 0.000 0.942 5 K CB -0.169 32.330 32.500 -0.002 0.000 0.739 5 K HN 0.814 nan 8.250 nan 0.000 0.457 6 E N 1.712 121.914 120.200 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 1.371 57.774 56.400 0.004 0.000 0.800 6 E CB -0.103 29.598 29.700 0.003 0.000 0.752 6 E HN 0.446 nan 8.360 nan 0.000 0.447 7 E N 1.231 121.435 120.200 0.007 0.000 2.086 7 E HA -0.297 4.053 4.350 -0.000 0.000 0.200 7 E C 2.084 178.693 176.600 0.016 0.000 1.012 7 E CA 1.553 57.959 56.400 0.010 0.000 0.812 7 E CB 0.038 29.742 29.700 0.006 0.000 0.743 7 E HN 0.061 nan 8.360 nan 0.000 0.453 8 K N -0.148 120.258 120.400 0.011 0.000 1.973 8 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 8 K C 2.290 178.903 176.600 0.022 0.000 1.047 8 K CA 1.774 58.069 56.287 0.013 0.000 0.937 8 K CB -0.037 32.465 32.500 0.004 0.000 0.721 8 K HN 0.007 nan 8.250 nan 0.000 0.440 9 Q N 1.307 121.116 119.800 0.016 0.000 2.065 9 Q HA -0.292 4.047 4.340 -0.000 0.000 0.213 9 Q C 1.966 177.981 176.000 0.024 0.000 1.012 9 Q CA 2.308 58.120 55.803 0.016 0.000 0.876 9 Q CB -0.852 27.892 28.738 0.009 0.000 0.954 9 Q HN 0.349 nan 8.270 nan 0.000 0.413 10 K N 1.011 121.424 120.400 0.022 0.000 2.013 10 K HA -0.192 4.128 4.320 -0.000 0.000 0.225 10 K C 2.000 178.630 176.600 0.051 0.000 1.056 10 K CA 2.417 58.717 56.287 0.023 0.000 0.971 10 K CB -1.117 31.396 32.500 0.021 0.000 0.731 10 K HN 0.071 nan 8.250 nan 0.000 0.450 11 V N 1.240 121.206 119.914 0.087 0.000 2.250 11 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 11 V C 2.498 178.737 176.094 0.241 0.000 1.065 11 V CA 2.492 64.902 62.300 0.183 0.000 1.039 11 V CB -0.564 31.334 31.823 0.125 0.000 0.647 11 V HN 0.420 nan 8.190 nan 0.000 0.446 12 I N -0.287 120.358 120.570 0.125 0.000 2.076 12 I HA -0.329 3.841 4.170 -0.000 0.000 0.237 12 I C 2.379 178.541 176.117 0.075 0.000 1.059 12 I CA 1.855 63.214 61.300 0.098 0.000 1.317 12 I CB -0.583 37.439 38.000 0.036 0.000 1.037 12 I HN 0.335 nan 8.210 nan 0.000 0.398 13 Q N 0.243 120.058 119.800 0.024 0.000 2.547 13 Q HA -0.180 4.160 4.340 -0.000 0.000 0.217 13 Q C 1.236 177.198 176.000 -0.063 0.000 0.978 13 Q CA 0.484 56.276 55.803 -0.019 0.000 0.962 13 Q CB -0.061 28.666 28.738 -0.019 0.000 0.990 13 Q HN 0.353 nan 8.270 nan 0.000 0.538 14 E N -0.926 119.229 120.200 -0.075 0.000 2.490 14 E HA 0.059 4.409 4.350 -0.000 0.000 0.209 14 E C 0.115 176.329 176.600 -0.643 0.000 0.971 14 E CA 0.337 56.545 56.400 -0.321 0.000 0.988 14 E CB 0.413 29.910 29.700 -0.340 0.000 1.029 14 E HN 0.280 nan 8.360 nan 0.000 0.496 15 F N -0.421 119.502 119.950 -0.045 0.000 2.831 15 F HA 0.497 5.024 4.527 -0.000 0.000 0.334 15 F C 0.669 176.419 175.800 -0.083 0.000 1.071 15 F CA -0.112 57.859 58.000 -0.048 0.000 1.172 15 F CB 0.287 39.266 39.000 -0.035 0.000 1.054 15 F HN -0.037 nan 8.300 nan 0.000 0.572 16 A N 1.994 124.824 122.820 0.017 0.000 2.537 16 A HA 0.154 4.474 4.320 -0.000 0.000 0.260 16 A C 1.339 178.810 177.584 -0.187 0.000 1.082 16 A CA -0.306 51.649 52.037 -0.136 0.000 0.765 16 A CB 0.194 19.087 19.000 -0.178 0.000 1.019 16 A HN 0.189 nan 8.150 nan 0.000 0.507 17 R N 1.904 122.269 120.500 -0.225 0.000 2.171 17 R HA -0.200 4.140 4.340 -0.000 0.000 0.232 17 R C 0.598 176.849 176.300 -0.083 0.000 1.116 17 R CA 1.938 57.968 56.100 -0.115 0.000 0.901 17 R CB -1.356 28.923 30.300 -0.035 0.000 0.850 17 R HN 0.837 nan 8.270 nan 0.000 0.431 18 F N 0.335 120.302 119.950 0.028 0.000 2.425 18 F HA 0.616 5.143 4.527 -0.000 0.000 0.331 18 F C -2.388 173.423 175.800 0.018 0.000 1.085 18 F CA -3.948 54.063 58.000 0.019 0.000 1.028 18 F CB -0.262 38.749 39.000 0.019 0.000 1.177 18 F HN -0.126 nan 8.300 nan 0.000 0.487 19 P HA 0.126 nan 4.420 nan 0.000 0.271 19 P C 0.926 178.305 177.300 0.132 0.000 1.228 19 P CA 1.680 64.829 63.100 0.082 0.000 0.797 19 P CB 0.355 32.117 31.700 0.103 0.000 0.914 20 G N -0.285 108.554 108.800 0.064 0.000 2.238 20 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.270 20 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.270 20 G C 0.327 175.253 174.900 0.043 0.000 0.977 20 G CA 0.564 45.718 45.100 0.090 0.000 0.639 20 G HN 0.726 nan 8.290 nan 0.000 0.544 21 D N 1.111 121.399 120.400 -0.187 0.000 2.346 21 D HA 0.388 5.028 4.640 -0.000 0.000 0.267 21 D C 1.835 178.035 176.300 -0.166 0.000 1.320 21 D CA 0.911 54.678 54.000 -0.388 0.000 0.951 21 D CB 0.389 40.569 40.800 -1.033 0.000 1.079 21 D HN 0.388 nan 8.370 nan 0.000 0.509 22 T N 0.084 114.603 114.554 -0.057 0.000 3.033 22 T HA 0.215 4.565 4.350 -0.000 0.000 0.248 22 T C 1.455 176.139 174.700 -0.026 0.000 1.040 22 T CA 0.465 62.548 62.100 -0.029 0.000 1.133 22 T CB -0.011 68.857 68.868 -0.000 0.000 0.895 22 T HN 0.246 nan 8.240 nan 0.000 0.465 23 G N 1.344 110.136 108.800 -0.014 0.000 2.832 23 G HA2 0.383 4.342 3.960 -0.000 0.000 0.187 23 G HA3 0.383 4.342 3.960 -0.000 0.000 0.187 23 G C 0.289 175.177 174.900 -0.021 0.000 1.817 23 G CA 0.553 45.648 45.100 -0.009 0.000 0.896 23 G HN 1.079 nan 8.290 nan 0.000 0.453 24 S N -3.184 112.516 115.700 -0.000 0.000 3.657 24 S HA -0.187 4.283 4.470 -0.000 0.000 0.793 24 S C 1.214 175.816 174.600 0.003 0.000 1.375 24 S CA 1.117 59.321 58.200 0.007 0.000 1.212 24 S CB -1.199 61.978 63.200 -0.038 0.000 0.468 24 S HN 0.789 nan 8.310 nan 0.000 0.550 25 T N 2.691 117.265 114.554 0.034 0.000 2.739 25 T HA 0.046 4.396 4.350 -0.000 0.000 0.249 25 T C 1.601 176.319 174.700 0.031 0.000 1.050 25 T CA 1.261 63.385 62.100 0.040 0.000 1.165 25 T CB -0.516 68.430 68.868 0.129 0.000 0.872 25 T HN 0.741 nan 8.240 nan 0.000 0.411 26 E N 0.927 121.162 120.200 0.059 0.000 2.301 26 E HA -0.129 4.221 4.350 -0.000 0.000 0.202 26 E C 2.041 178.638 176.600 -0.005 0.000 1.017 26 E CA 0.898 57.331 56.400 0.054 0.000 0.831 26 E CB -0.295 29.470 29.700 0.108 0.000 0.742 26 E HN 0.289 nan 8.360 nan 0.000 0.491 27 V N 0.649 120.558 119.914 -0.008 0.000 2.575 27 V HA -0.149 3.971 4.120 -0.000 0.000 0.242 27 V C 2.164 178.211 176.094 -0.078 0.000 1.045 27 V CA 1.050 63.331 62.300 -0.031 0.000 1.065 27 V CB -0.274 31.545 31.823 -0.006 0.000 0.717 27 V HN 0.129 nan 8.190 nan 0.000 0.467 28 Q N -0.176 119.590 119.800 -0.055 0.000 2.197 28 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 28 Q C 2.248 178.200 176.000 -0.080 0.000 0.984 28 Q CA 1.866 57.634 55.803 -0.058 0.000 0.869 28 Q CB -0.232 28.478 28.738 -0.046 0.000 0.906 28 Q HN 0.544 nan 8.270 nan 0.000 0.426 29 V N 0.339 120.195 119.914 -0.097 0.000 2.273 29 V HA -0.201 3.919 4.120 -0.000 0.000 0.242 29 V C 2.207 178.178 176.094 -0.205 0.000 1.035 29 V CA 1.663 63.893 62.300 -0.117 0.000 1.013 29 V CB -0.972 30.800 31.823 -0.084 0.000 0.652 29 V HN 0.385 nan 8.190 nan 0.000 0.452 30 A N -0.501 122.095 122.820 -0.373 0.000 1.978 30 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 30 A C 2.150 179.545 177.584 -0.316 0.000 1.170 30 A CA 1.989 53.661 52.037 -0.608 0.000 0.636 30 A CB -0.523 17.606 19.000 -1.451 0.000 0.810 30 A HN 0.424 nan 8.150 nan 0.000 0.448 31 L N -0.827 120.276 121.223 -0.200 0.000 2.068 31 L HA 0.017 4.357 4.340 -0.000 0.000 0.204 31 L C 2.425 179.243 176.870 -0.087 0.000 1.076 31 L CA 1.271 56.048 54.840 -0.105 0.000 0.753 31 L CB -0.409 41.609 42.059 -0.069 0.000 0.910 31 L HN 0.398 nan 8.230 nan 0.000 0.439 32 L N -1.356 119.813 121.223 -0.089 0.000 1.989 32 L HA -0.279 4.061 4.340 -0.000 0.000 0.211 32 L C 2.381 179.210 176.870 -0.068 0.000 1.071 32 L CA 1.872 56.671 54.840 -0.068 0.000 0.749 32 L CB -0.729 41.294 42.059 -0.060 0.000 0.890 32 L HN 0.302 nan 8.230 nan 0.000 0.431 33 T N 0.284 114.785 114.554 -0.088 0.000 2.592 33 T HA -0.276 4.074 4.350 -0.000 0.000 0.267 33 T C 1.772 176.437 174.700 -0.058 0.000 1.060 33 T CA 1.802 63.856 62.100 -0.076 0.000 1.167 33 T CB -0.388 68.417 68.868 -0.106 0.000 0.863 33 T HN 0.075 nan 8.240 nan 0.000 0.431 34 L N 0.662 121.848 121.223 -0.062 0.000 2.187 34 L HA -0.030 4.310 4.340 -0.000 0.000 0.213 34 L C 2.575 179.427 176.870 -0.031 0.000 1.100 34 L CA 1.541 56.359 54.840 -0.036 0.000 0.765 34 L CB -0.593 41.451 42.059 -0.026 0.000 0.904 34 L HN 0.169 nan 8.230 nan 0.000 0.437 35 R N -0.965 119.511 120.500 -0.039 0.000 2.115 35 R HA -0.011 4.329 4.340 -0.000 0.000 0.226 35 R C 2.229 178.508 176.300 -0.036 0.000 1.100 35 R CA 0.997 57.074 56.100 -0.038 0.000 0.980 35 R CB -0.217 30.058 30.300 -0.041 0.000 0.875 35 R HN 0.349 nan 8.270 nan 0.000 0.445 36 I N 1.049 121.597 120.570 -0.037 0.000 2.162 36 I HA -0.274 3.895 4.170 -0.000 0.000 0.238 36 I C 1.635 177.737 176.117 -0.024 0.000 1.076 36 I CA 1.463 62.742 61.300 -0.035 0.000 1.353 36 I CB -0.455 37.523 38.000 -0.037 0.000 1.063 36 I HN 0.239 nan 8.210 nan 0.000 0.408 37 N N 0.353 119.042 118.700 -0.019 0.000 2.132 37 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 37 N C 1.962 177.473 175.510 0.002 0.000 1.015 37 N CA 0.875 53.921 53.050 -0.007 0.000 0.864 37 N CB -0.092 38.391 38.487 -0.007 0.000 1.006 37 N HN 0.270 nan 8.380 nan 0.000 0.430 38 R N 1.327 121.825 120.500 -0.004 0.000 2.075 38 R HA -0.042 4.298 4.340 -0.000 0.000 0.230 38 R C 2.361 178.671 176.300 0.018 0.000 1.140 38 R CA 0.757 56.858 56.100 0.002 0.000 0.928 38 R CB -1.226 29.064 30.300 -0.017 0.000 0.834 38 R HN 0.303 nan 8.270 nan 0.000 0.429 39 L N 1.072 122.295 121.223 0.000 0.000 2.081 39 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 39 L C 2.601 179.506 176.870 0.058 0.000 1.080 39 L CA 1.516 56.370 54.840 0.023 0.000 0.754 39 L CB -0.351 41.697 42.059 -0.017 0.000 0.893 39 L HN 0.261 nan 8.230 nan 0.000 0.433 40 S N -0.224 115.488 115.700 0.020 0.000 2.359 40 S HA -0.286 4.184 4.470 -0.000 0.000 0.222 40 S C 1.776 176.401 174.600 0.041 0.000 1.038 40 S CA 1.990 60.200 58.200 0.015 0.000 1.051 40 S CB -0.157 63.046 63.200 0.005 0.000 0.944 40 S HN 0.459 nan 8.310 nan 0.000 0.433 41 E N -0.085 120.146 120.200 0.050 0.000 2.118 41 E HA -0.120 4.230 4.350 -0.000 0.000 0.195 41 E C 1.821 178.474 176.600 0.088 0.000 0.992 41 E CA 1.526 57.962 56.400 0.060 0.000 0.804 41 E CB -0.505 29.228 29.700 0.056 0.000 0.741 41 E HN 0.808 nan 8.360 nan 0.000 0.458 42 H N 0.028 119.102 119.070 0.007 0.000 2.267 42 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 42 H C 1.867 177.217 175.328 0.037 0.000 1.080 42 H CA 1.996 58.034 56.048 -0.016 0.000 1.278 42 H CB -0.394 29.310 29.762 -0.096 0.000 1.365 42 H HN 0.129 nan 8.280 nan 0.000 0.489 43 L N 0.220 121.391 121.223 -0.088 0.000 2.042 43 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 43 L C 2.707 179.561 176.870 -0.027 0.000 1.076 43 L CA 1.865 56.654 54.840 -0.085 0.000 0.749 43 L CB -0.524 41.562 42.059 0.046 0.000 0.893 43 L HN 0.311 nan 8.230 nan 0.000 0.432 44 K N -0.113 120.294 120.400 0.010 0.000 2.218 44 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 44 K C 1.739 178.345 176.600 0.010 0.000 1.046 44 K CA 1.353 57.652 56.287 0.020 0.000 0.933 44 K CB 0.115 32.631 32.500 0.027 0.000 0.728 44 K HN 0.181 nan 8.250 nan 0.000 0.454 45 V N -0.511 119.424 119.914 0.034 0.000 2.575 45 V HA -0.051 4.069 4.120 -0.000 0.000 0.242 45 V C 0.302 176.328 176.094 -0.114 0.000 1.045 45 V CA 0.909 63.210 62.300 0.001 0.000 1.065 45 V CB -0.230 31.639 31.823 0.077 0.000 0.717 45 V HN 0.258 nan 8.190 nan 0.000 0.467 46 H N 1.456 120.385 119.070 -0.235 0.000 2.421 46 H HA 0.278 4.834 4.556 -0.000 0.000 0.241 46 H C 1.261 176.466 175.328 -0.204 0.000 1.428 46 H CA -0.899 55.016 56.048 -0.222 0.000 1.136 46 H CB -0.113 29.468 29.762 -0.301 0.000 1.612 46 H HN 0.267 nan 8.280 nan 0.000 0.537 47 K N 0.251 120.625 120.400 -0.044 0.000 2.589 47 K HA -0.120 4.200 4.320 -0.000 0.000 0.195 47 K C 0.751 177.245 176.600 -0.177 0.000 1.040 47 K CA 0.619 56.874 56.287 -0.054 0.000 0.950 47 K CB 0.222 32.716 32.500 -0.009 0.000 0.781 47 K HN 0.148 nan 8.250 nan 0.000 0.486 48 K N 1.331 121.619 120.400 -0.187 0.000 2.426 48 K HA 0.008 4.328 4.320 -0.000 0.000 0.193 48 K C -0.059 176.274 176.600 -0.445 0.000 1.028 48 K CA 0.123 56.230 56.287 -0.299 0.000 1.047 48 K CB -0.018 32.422 32.500 -0.099 0.000 0.821 48 K HN 0.199 nan 8.250 nan 0.000 0.513 49 D N 0.926 121.166 120.400 -0.266 0.000 2.352 49 D HA -0.009 4.631 4.640 -0.000 0.000 0.245 49 D C 0.596 176.826 176.300 -0.117 0.000 1.224 49 D CA 0.180 54.118 54.000 -0.104 0.000 0.879 49 D CB 0.401 41.207 40.800 0.011 0.000 1.057 49 D HN 0.112 nan 8.370 nan 0.000 0.491 50 H N 2.756 121.949 119.070 0.204 0.000 2.557 50 H HA 0.010 4.566 4.556 -0.000 0.000 0.281 50 H C 1.078 176.492 175.328 0.143 0.000 0.990 50 H CA 0.454 56.587 56.048 0.141 0.000 1.278 50 H CB 0.260 30.039 29.762 0.029 0.000 1.451 50 H HN 0.565 nan 8.280 nan 0.000 0.516 51 H N 0.325 119.503 119.070 0.180 0.000 2.421 51 H HA -0.013 4.543 4.556 -0.000 0.000 0.298 51 H C 2.225 177.620 175.328 0.111 0.000 1.087 51 H CA 1.417 57.539 56.048 0.125 0.000 1.330 51 H CB 0.193 30.006 29.762 0.083 0.000 1.388 51 H HN 0.079 nan 8.280 nan 0.000 0.526 52 S N -0.735 115.109 115.700 0.240 0.000 2.436 52 S HA -0.136 4.334 4.470 -0.000 0.000 0.228 52 S C 1.950 176.635 174.600 0.141 0.000 1.014 52 S CA 0.439 58.731 58.200 0.154 0.000 0.950 52 S CB -0.107 63.190 63.200 0.162 0.000 0.784 52 S HN 0.582 nan 8.310 nan 0.000 0.504 53 H N 2.121 121.255 119.070 0.107 0.000 2.353 53 H HA 0.015 4.571 4.556 -0.000 0.000 0.300 53 H C 2.339 177.702 175.328 0.059 0.000 1.090 53 H CA 1.718 57.818 56.048 0.087 0.000 1.327 53 H CB -0.117 29.716 29.762 0.118 0.000 1.383 53 H HN 0.309 nan 8.280 nan 0.000 0.508 54 R N 0.159 120.788 120.500 0.216 0.000 2.105 54 R HA -0.095 4.245 4.340 -0.000 0.000 0.239 54 R C 2.582 178.911 176.300 0.049 0.000 1.135 54 R CA 1.491 57.666 56.100 0.125 0.000 0.967 54 R CB -0.613 29.726 30.300 0.066 0.000 0.861 54 R HN 0.360 nan 8.270 nan 0.000 0.442 55 G N 0.931 109.754 108.800 0.038 0.000 2.448 55 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 55 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 55 G C 1.255 176.138 174.900 -0.029 0.000 1.127 55 G CA 0.707 45.811 45.100 0.006 0.000 0.766 55 G HN 0.317 nan 8.290 nan 0.000 0.552 56 L N 0.388 121.568 121.223 -0.071 0.000 2.007 56 L HA 0.175 4.515 4.340 -0.000 0.000 0.205 56 L C 2.768 179.582 176.870 -0.093 0.000 1.073 56 L CA 1.225 55.991 54.840 -0.123 0.000 0.744 56 L CB -0.457 41.441 42.059 -0.269 0.000 0.898 56 L HN 0.166 nan 8.230 nan 0.000 0.435 57 L N -1.172 120.004 121.223 -0.079 0.000 2.137 57 L HA -0.304 4.036 4.340 -0.000 0.000 0.213 57 L C 2.554 179.420 176.870 -0.006 0.000 1.085 57 L CA 1.736 56.569 54.840 -0.012 0.000 0.760 57 L CB -0.628 41.466 42.059 0.058 0.000 0.893 57 L HN 0.420 nan 8.230 nan 0.000 0.434 58 M N -1.286 118.310 119.600 -0.007 0.000 2.098 58 M HA -0.184 4.296 4.480 -0.000 0.000 0.262 58 M C 2.452 178.743 176.300 -0.016 0.000 1.072 58 M CA 1.679 56.974 55.300 -0.007 0.000 1.133 58 M CB -0.303 32.294 32.600 -0.004 0.000 1.344 58 M HN 0.206 nan 8.290 nan 0.000 0.414 59 M N -0.067 119.519 119.600 -0.024 0.000 2.106 59 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 59 M C 2.168 178.451 176.300 -0.027 0.000 1.068 59 M CA 1.474 56.757 55.300 -0.029 0.000 1.100 59 M CB -0.747 31.831 32.600 -0.037 0.000 1.351 59 M HN 0.166 nan 8.290 nan 0.000 0.404 60 V N 0.142 120.040 119.914 -0.027 0.000 2.261 60 V HA -0.188 3.932 4.120 -0.000 0.000 0.246 60 V C 2.653 178.740 176.094 -0.011 0.000 1.047 60 V CA 2.192 64.480 62.300 -0.020 0.000 1.015 60 V CB -1.884 29.929 31.823 -0.018 0.000 0.642 60 V HN 0.626 nan 8.190 nan 0.000 0.446 61 G N -0.805 107.990 108.800 -0.008 0.000 2.469 61 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.220 61 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.220 61 G C 1.537 176.433 174.900 -0.008 0.000 1.136 61 G CA 1.333 46.431 45.100 -0.004 0.000 0.759 61 G HN 0.509 nan 8.290 nan 0.000 0.562 62 Q N 0.377 120.169 119.800 -0.014 0.000 2.016 62 Q HA -0.023 4.317 4.340 -0.000 0.000 0.200 62 Q C 2.544 178.534 176.000 -0.017 0.000 0.978 62 Q CA 1.816 57.607 55.803 -0.019 0.000 0.833 62 Q CB -0.422 28.301 28.738 -0.025 0.000 0.895 62 Q HN 0.521 nan 8.270 nan 0.000 0.427 63 R N -0.200 120.290 120.500 -0.016 0.000 2.105 63 R HA -0.182 4.158 4.340 -0.000 0.000 0.239 63 R C 2.361 178.665 176.300 0.006 0.000 1.135 63 R CA 1.617 57.711 56.100 -0.010 0.000 0.967 63 R CB -0.235 30.057 30.300 -0.013 0.000 0.861 63 R HN 0.249 nan 8.270 nan 0.000 0.442 64 R N 0.202 120.706 120.500 0.006 0.000 2.082 64 R HA -0.190 4.150 4.340 -0.000 0.000 0.234 64 R C 2.139 178.445 176.300 0.009 0.000 1.136 64 R CA 1.981 58.088 56.100 0.011 0.000 0.935 64 R CB -0.167 30.138 30.300 0.008 0.000 0.842 64 R HN 0.091 nan 8.270 nan 0.000 0.430 65 R N 0.438 120.941 120.500 0.006 0.000 2.115 65 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 65 R C 2.241 178.563 176.300 0.037 0.000 1.133 65 R CA 1.703 57.810 56.100 0.012 0.000 0.935 65 R CB -1.103 29.194 30.300 -0.006 0.000 0.853 65 R HN 0.201 nan 8.270 nan 0.000 0.433 66 L N 0.079 121.315 121.223 0.022 0.000 1.955 66 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 66 L C 2.337 179.263 176.870 0.094 0.000 1.072 66 L CA 1.649 56.519 54.840 0.051 0.000 0.755 66 L CB -0.911 41.154 42.059 0.011 0.000 0.888 66 L HN 0.155 nan 8.230 nan 0.000 0.432 67 L N -0.996 120.258 121.223 0.051 0.000 2.043 67 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 67 L C 2.872 179.674 176.870 -0.115 0.000 1.075 67 L CA 1.423 56.285 54.840 0.036 0.000 0.752 67 L CB -0.344 41.767 42.059 0.087 0.000 0.891 67 L HN 0.297 nan 8.230 nan 0.000 0.432 68 R N -1.200 119.256 120.500 -0.073 0.000 2.092 68 R HA -0.229 4.111 4.340 -0.000 0.000 0.231 68 R C 2.424 178.662 176.300 -0.103 0.000 1.119 68 R CA 1.663 57.687 56.100 -0.128 0.000 0.970 68 R CB -0.416 29.854 30.300 -0.051 0.000 0.864 68 R HN 0.352 nan 8.270 nan 0.000 0.440 69 Y N 1.298 121.528 120.300 -0.116 0.000 2.070 69 Y HA -0.298 4.252 4.550 -0.000 0.000 0.280 69 Y C 2.012 177.852 175.900 -0.101 0.000 1.148 69 Y CA 1.867 59.916 58.100 -0.085 0.000 1.125 69 Y CB -0.629 37.800 38.460 -0.051 0.000 0.975 69 Y HN 0.132 nan 8.280 nan 0.000 0.492 70 L N 1.309 122.469 121.223 -0.106 0.000 1.989 70 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 70 L C 2.581 179.273 176.870 -0.296 0.000 1.071 70 L CA 2.549 57.275 54.840 -0.190 0.000 0.749 70 L CB -1.528 40.559 42.059 0.047 0.000 0.890 70 L HN 0.582 nan 8.230 nan 0.000 0.431 71 Q N -0.404 119.094 119.800 -0.502 0.000 2.133 71 Q HA -0.321 4.019 4.340 -0.000 0.000 0.208 71 Q C 2.451 178.255 176.000 -0.327 0.000 0.991 71 Q CA 2.474 57.853 55.803 -0.707 0.000 0.867 71 Q CB -0.187 27.927 28.738 -1.039 0.000 0.911 71 Q HN 0.638 nan 8.270 nan 0.000 0.417 72 R N -0.121 120.199 120.500 -0.299 0.000 2.055 72 R HA -0.079 4.261 4.340 -0.000 0.000 0.228 72 R C 1.886 178.040 176.300 -0.243 0.000 1.143 72 R CA 1.294 57.260 56.100 -0.223 0.000 0.945 72 R CB -0.054 30.127 30.300 -0.198 0.000 0.841 72 R HN 0.165 nan 8.270 nan 0.000 0.429 73 E N 0.530 120.490 120.200 -0.400 0.000 2.510 73 E HA -0.121 4.229 4.350 -0.000 0.000 0.202 73 E C -0.702 175.774 176.600 -0.207 0.000 1.072 73 E CA 0.844 57.011 56.400 -0.388 0.000 0.883 73 E CB -0.033 29.212 29.700 -0.758 0.000 0.818 73 E HN 0.328 nan 8.360 nan 0.000 0.548 74 D N -1.494 118.817 120.400 -0.148 0.000 2.508 74 D HA 0.005 4.645 4.640 -0.000 0.000 0.162 74 D C -2.434 173.876 176.300 0.017 0.000 1.175 74 D CA -0.589 53.382 54.000 -0.049 0.000 1.295 74 D CB 0.732 41.521 40.800 -0.019 0.000 1.603 74 D HN -0.213 nan 8.370 nan 0.000 0.645 75 P HA -0.087 nan 4.420 nan 0.000 0.250 75 P C 0.440 177.812 177.300 0.120 0.000 1.239 75 P CA 0.623 63.780 63.100 0.095 0.000 0.756 75 P CB 0.664 32.394 31.700 0.051 0.000 1.013 76 E N 1.847 122.104 120.200 0.095 0.000 2.343 76 E HA -0.010 4.340 4.350 -0.000 0.000 0.223 76 E C 1.975 178.627 176.600 0.087 0.000 0.977 76 E CA 0.314 56.758 56.400 0.073 0.000 1.027 76 E CB -0.670 29.057 29.700 0.045 0.000 1.769 76 E HN -0.054 nan 8.360 nan 0.000 0.531 77 R N 0.731 121.281 120.500 0.084 0.000 2.417 77 R HA -0.188 4.152 4.340 -0.000 0.000 0.220 77 R C 1.853 178.234 176.300 0.135 0.000 1.128 77 R CA 1.247 57.401 56.100 0.090 0.000 1.048 77 R CB -0.842 29.510 30.300 0.086 0.000 0.835 77 R HN 0.314 nan 8.270 nan 0.000 0.483 78 Y N 2.619 122.927 120.300 0.014 0.000 2.138 78 Y HA -0.050 4.500 4.550 0.001 0.000 0.286 78 Y C 2.188 178.099 175.900 0.018 0.000 1.115 78 Y CA 1.054 59.162 58.100 0.013 0.000 1.105 78 Y CB -0.287 38.172 38.460 -0.002 0.000 1.004 78 Y HN -0.088 nan 8.280 nan 0.000 0.494 79 R N 0.763 121.105 120.500 -0.263 0.000 2.094 79 R HA -0.213 4.127 4.340 -0.000 0.000 0.239 79 R C 2.544 178.736 176.300 -0.179 0.000 1.137 79 R CA 1.731 57.636 56.100 -0.325 0.000 0.943 79 R CB -1.199 29.018 30.300 -0.139 0.000 0.850 79 R HN 0.438 nan 8.270 nan 0.000 0.433 80 A N 1.573 124.353 122.820 -0.067 0.000 1.903 80 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 80 A C 2.177 179.764 177.584 0.005 0.000 1.191 80 A CA 1.793 53.820 52.037 -0.016 0.000 0.638 80 A CB -0.611 18.401 19.000 0.019 0.000 0.823 80 A HN 0.299 nan 8.150 nan 0.000 0.451 81 L N -0.642 120.594 121.223 0.022 0.000 2.022 81 L HA -0.012 4.328 4.340 -0.000 0.000 0.204 81 L C 2.175 179.046 176.870 0.002 0.000 1.076 81 L CA 1.765 56.647 54.840 0.070 0.000 0.749 81 L CB -0.532 41.590 42.059 0.105 0.000 0.903 81 L HN 0.416 nan 8.230 nan 0.000 0.439 82 I N 0.289 120.802 120.570 -0.095 0.000 2.229 82 I HA -0.361 3.809 4.170 -0.000 0.000 0.250 82 I C 2.359 178.416 176.117 -0.101 0.000 1.096 82 I CA 2.310 63.524 61.300 -0.143 0.000 1.358 82 I CB -0.601 37.141 38.000 -0.430 0.000 1.047 82 I HN 0.719 nan 8.210 nan 0.000 0.422 83 E N 0.873 121.011 120.200 -0.102 0.000 2.046 83 E HA -0.242 4.108 4.350 -0.000 0.000 0.190 83 E C 2.112 178.711 176.600 -0.002 0.000 0.982 83 E CA 0.984 57.350 56.400 -0.056 0.000 0.800 83 E CB -0.137 29.527 29.700 -0.059 0.000 0.756 83 E HN 0.473 nan 8.360 nan 0.000 0.449 84 K N 0.055 120.477 120.400 0.037 0.000 2.360 84 K HA -0.099 4.221 4.320 -0.000 0.000 0.201 84 K C 1.792 178.464 176.600 0.119 0.000 1.046 84 K CA 0.940 57.286 56.287 0.098 0.000 0.940 84 K CB 0.038 32.650 32.500 0.185 0.000 0.748 84 K HN 0.322 nan 8.250 nan 0.000 0.465 85 L N -1.491 119.770 121.223 0.062 0.000 2.781 85 L HA 0.270 4.610 4.340 -0.000 0.000 0.245 85 L C 0.575 177.449 176.870 0.008 0.000 1.118 85 L CA -0.184 54.675 54.840 0.031 0.000 0.918 85 L CB 0.278 42.317 42.059 -0.033 0.000 1.246 85 L HN 0.105 nan 8.230 nan 0.000 0.526 86 G N 2.535 111.334 108.800 -0.002 0.000 2.487 86 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.243 86 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.243 86 G C -0.518 174.375 174.900 -0.013 0.000 0.918 86 G CA 0.070 45.164 45.100 -0.010 0.000 1.260 86 G HN 0.251 nan 8.290 nan 0.000 0.408 87 I N 0.792 121.349 120.570 -0.022 0.000 3.457 87 I HA 0.722 4.892 4.170 -0.000 0.000 0.307 87 I C 0.624 176.740 176.117 -0.001 0.000 1.138 87 I CA -1.564 59.731 61.300 -0.008 0.000 0.974 87 I CB 1.774 39.775 38.000 0.001 0.000 1.324 87 I HN 0.518 nan 8.210 nan 0.000 0.485 88 R N 1.177 121.690 120.500 0.022 0.000 2.168 88 R HA -0.082 4.258 4.340 -0.000 0.000 0.364 88 R C -0.572 175.741 176.300 0.021 0.000 1.103 88 R CA 0.378 56.498 56.100 0.034 0.000 0.832 88 R CB -1.603 28.720 30.300 0.039 0.000 2.561 88 R HN 1.020 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