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 2wwa_1_M DATA FIRST_RESID 9 DATA SEQUENCE TREYTINLHK RLHGVSFKKR APRAVKEIKK FAKLHMGTDD VRLAPELNQA DATA SEQUENCE IWKRGVKGVE YRLRLRISRK RNEEEDAKNP LFSY 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.649 174.700 -0.086 0.000 1.109 9 T CA 0.000 62.051 62.100 -0.082 0.000 1.349 9 T CB 0.000 68.842 68.868 -0.043 0.000 0.612 10 R N -0.477 119.958 120.500 -0.108 0.000 2.855 10 R HA 0.793 5.134 4.340 0.000 0.000 0.266 10 R C -1.347 174.823 176.300 -0.216 0.000 1.034 10 R CA -0.934 55.051 56.100 -0.191 0.000 0.944 10 R CB 2.223 32.402 30.300 -0.201 0.000 1.219 10 R HN 0.863 nan 8.270 nan 0.000 0.474 11 E N 1.080 121.053 120.200 -0.379 0.000 2.308 11 E HA 0.376 4.727 4.350 0.000 0.000 0.275 11 E C -1.760 174.562 176.600 -0.463 0.000 0.890 11 E CA -0.469 55.771 56.400 -0.267 0.000 0.754 11 E CB 1.588 31.199 29.700 -0.148 0.000 1.207 11 E HN 0.453 nan 8.360 nan 0.000 0.426 12 Y N 0.214 120.478 120.300 -0.061 0.000 2.609 12 Y HA 0.433 4.983 4.550 0.001 0.000 0.342 12 Y C -0.283 175.562 175.900 -0.092 0.000 1.058 12 Y CA -0.835 57.211 58.100 -0.091 0.000 1.055 12 Y CB 2.578 40.919 38.460 -0.199 0.000 1.292 12 Y HN 0.457 nan 8.280 nan 0.000 0.476 13 T N 0.167 114.786 114.554 0.108 0.000 2.809 13 T HA 0.627 4.978 4.350 0.000 0.000 0.284 13 T C -0.758 173.916 174.700 -0.043 0.000 0.992 13 T CA -0.611 61.505 62.100 0.026 0.000 0.957 13 T CB 0.364 69.250 68.868 0.031 0.000 0.942 13 T HN 0.414 nan 8.240 nan 0.000 0.439 14 I N 3.824 124.335 120.570 -0.097 0.000 2.352 14 I HA 0.216 4.387 4.170 0.000 0.000 0.290 14 I C 0.839 176.864 176.117 -0.153 0.000 1.036 14 I CA -0.646 60.528 61.300 -0.210 0.000 1.336 14 I CB 0.675 38.564 38.000 -0.185 0.000 1.407 14 I HN 0.696 nan 8.210 nan 0.000 0.497 15 N N 7.543 126.124 118.700 -0.197 0.000 2.401 15 N HA 0.189 4.929 4.740 0.000 0.000 0.255 15 N C -0.040 175.429 175.510 -0.069 0.000 1.110 15 N CA -0.109 52.897 53.050 -0.074 0.000 0.949 15 N CB 0.852 39.314 38.487 -0.041 0.000 1.110 15 N HN 0.611 nan 8.380 nan 0.000 0.490 16 L N 3.623 124.814 121.223 -0.054 0.000 3.014 16 L HA 0.185 4.525 4.340 0.000 0.000 0.263 16 L C 1.321 178.178 176.870 -0.021 0.000 1.207 16 L CA -0.361 54.464 54.840 -0.025 0.000 1.017 16 L CB -0.007 42.027 42.059 -0.042 0.000 1.360 16 L HN 0.577 nan 8.230 nan 0.000 0.560 17 H N 0.030 119.166 119.070 0.110 0.000 2.470 17 H HA 0.060 4.616 4.556 0.000 0.000 0.289 17 H C 0.778 176.142 175.328 0.061 0.000 1.033 17 H CA 0.429 56.522 56.048 0.075 0.000 1.331 17 H CB 0.472 30.196 29.762 -0.063 0.000 1.414 17 H HN 0.048 nan 8.280 nan 0.000 0.545 18 K N 0.736 121.227 120.400 0.151 0.000 2.276 18 K HA 0.095 4.415 4.320 0.000 0.000 0.285 18 K C 0.473 177.147 176.600 0.124 0.000 1.062 18 K CA -0.125 56.231 56.287 0.116 0.000 0.918 18 K CB 0.325 32.879 32.500 0.091 0.000 1.055 18 K HN 0.099 nan 8.250 nan 0.000 0.477 19 R N 1.710 122.275 120.500 0.108 0.000 3.943 19 R HA -0.234 4.106 4.340 0.000 0.000 0.459 19 R C 0.347 176.683 176.300 0.059 0.000 0.939 19 R CA 1.242 57.394 56.100 0.086 0.000 1.515 19 R CB -1.465 28.897 30.300 0.103 0.000 2.164 19 R HN 0.434 nan 8.270 nan 0.000 0.516 20 L N 0.359 121.632 121.223 0.083 0.000 2.928 20 L HA 0.195 4.535 4.340 0.000 0.000 0.246 20 L C 1.255 178.165 176.870 0.066 0.000 1.239 20 L CA 0.516 55.379 54.840 0.037 0.000 1.035 20 L CB 0.155 42.229 42.059 0.025 0.000 1.360 20 L HN 0.231 nan 8.230 nan 0.000 0.529 21 H N -2.274 116.797 119.070 0.002 0.000 3.400 21 H HA 0.263 4.820 4.556 0.001 0.000 0.251 21 H C 1.553 176.841 175.328 -0.066 0.000 1.040 21 H CA 0.852 56.906 56.048 0.010 0.000 1.175 21 H CB 0.882 30.702 29.762 0.098 0.000 1.487 21 H HN 0.262 nan 8.280 nan 0.000 0.505 22 G N 1.149 109.953 108.800 0.006 0.000 2.777 22 G HA2 0.112 4.072 3.960 0.000 0.000 0.211 22 G HA3 0.112 4.072 3.960 0.000 0.000 0.211 22 G C 0.344 175.032 174.900 -0.354 0.000 1.149 22 G CA 0.152 45.193 45.100 -0.099 0.000 0.785 22 G HN 0.059 nan 8.290 nan 0.000 0.536 23 V N 0.411 120.094 119.914 -0.385 0.000 2.567 23 V HA 0.656 4.776 4.120 0.000 0.000 0.289 23 V C 0.333 176.072 176.094 -0.591 0.000 1.049 23 V CA -0.019 61.883 62.300 -0.663 0.000 0.969 23 V CB 1.229 32.891 31.823 -0.268 0.000 0.995 23 V HN 0.363 nan 8.190 nan 0.000 0.471 24 S N 4.147 119.390 115.700 -0.761 0.000 3.280 24 S HA -0.024 4.447 4.470 0.000 0.000 0.886 24 S C -0.203 174.236 174.600 -0.268 0.000 0.510 24 S CA 0.095 58.114 58.200 -0.301 0.000 1.480 24 S CB -1.371 61.705 63.200 -0.208 0.000 0.960 24 S HN 1.043 nan 8.310 nan 0.000 1.001 25 F N 2.472 122.405 119.950 -0.029 0.000 2.524 25 F HA -0.335 4.193 4.527 0.000 0.000 0.760 25 F C 1.630 177.416 175.800 -0.023 0.000 0.485 25 F CA 0.985 58.972 58.000 -0.022 0.000 0.757 25 F CB -1.489 37.499 39.000 -0.019 0.000 1.604 25 F HN 0.567 nan 8.300 nan 0.000 0.280 26 K N -1.901 118.607 120.400 0.180 0.000 1.302 26 K HA 0.041 4.361 4.320 0.000 0.000 0.079 26 K C -0.688 175.948 176.600 0.059 0.000 2.369 26 K CA 0.311 56.646 56.287 0.081 0.000 1.020 26 K CB -0.314 32.231 32.500 0.075 0.000 2.630 26 K HN 0.110 nan 8.250 nan 0.000 0.345 27 K N 2.316 122.779 120.400 0.106 0.000 2.457 27 K HA 0.342 4.663 4.320 0.000 0.000 0.226 27 K C 0.893 177.517 176.600 0.040 0.000 1.114 27 K CA -0.138 56.190 56.287 0.069 0.000 1.089 27 K CB 0.971 33.526 32.500 0.092 0.000 1.739 27 K HN 0.099 nan 8.250 nan 0.000 0.473 28 R N 0.465 120.931 120.500 -0.056 0.000 2.062 28 R HA -0.047 4.294 4.340 0.000 0.000 0.229 28 R C 1.899 178.109 176.300 -0.150 0.000 1.128 28 R CA 1.518 57.551 56.100 -0.110 0.000 0.960 28 R CB 0.100 30.293 30.300 -0.178 0.000 0.855 28 R HN 0.425 nan 8.270 nan 0.000 0.432 29 A N 1.462 124.117 122.820 -0.275 0.000 1.902 29 A HA -0.060 4.260 4.320 0.000 0.000 0.217 29 A C -0.625 176.867 177.584 -0.154 0.000 1.181 29 A CA 1.051 52.824 52.037 -0.440 0.000 0.623 29 A CB -1.142 17.148 19.000 -1.185 0.000 0.818 29 A HN 0.292 nan 8.150 nan 0.000 0.443 30 P HA -0.052 nan 4.420 nan 0.000 0.227 30 P C 1.371 178.708 177.300 0.061 0.000 1.161 30 P CA 0.951 64.123 63.100 0.119 0.000 0.788 30 P CB -0.027 31.765 31.700 0.153 0.000 0.822 31 R N 1.361 121.879 120.500 0.031 0.000 2.090 31 R HA 0.052 4.393 4.340 0.000 0.000 0.228 31 R C 2.203 178.508 176.300 0.008 0.000 1.110 31 R CA 1.728 57.843 56.100 0.025 0.000 0.973 31 R CB -1.616 28.710 30.300 0.043 0.000 0.869 31 R HN 0.026 nan 8.270 nan 0.000 0.440 32 A N -0.210 122.600 122.820 -0.017 0.000 1.933 32 A HA -0.068 4.252 4.320 0.000 0.000 0.218 32 A C 2.275 179.866 177.584 0.011 0.000 1.175 32 A CA 1.662 53.688 52.037 -0.018 0.000 0.628 32 A CB -0.649 18.299 19.000 -0.087 0.000 0.814 32 A HN 0.174 nan 8.150 nan 0.000 0.444 33 V N 0.128 120.055 119.914 0.021 0.000 2.343 33 V HA -0.255 3.866 4.120 0.000 0.000 0.247 33 V C 2.516 178.640 176.094 0.049 0.000 1.051 33 V CA 2.358 64.694 62.300 0.059 0.000 1.036 33 V CB -0.615 31.273 31.823 0.108 0.000 0.654 33 V HN 0.669 nan 8.190 nan 0.000 0.451 34 K N -0.338 120.080 120.400 0.030 0.000 2.097 34 K HA -0.178 4.143 4.320 0.000 0.000 0.205 34 K C 2.195 178.771 176.600 -0.039 0.000 1.050 34 K CA 1.243 57.532 56.287 0.003 0.000 0.938 34 K CB -0.028 32.470 32.500 -0.002 0.000 0.718 34 K HN 0.383 nan 8.250 nan 0.000 0.442 35 E N 0.739 120.911 120.200 -0.046 0.000 2.077 35 E HA -0.168 4.182 4.350 0.000 0.000 0.193 35 E C 2.026 178.593 176.600 -0.054 0.000 0.989 35 E CA 1.054 57.370 56.400 -0.139 0.000 0.800 35 E CB -0.120 29.563 29.700 -0.028 0.000 0.746 35 E HN 0.427 nan 8.360 nan 0.000 0.452 36 I N 1.000 121.642 120.570 0.119 0.000 2.286 36 I HA -0.249 3.921 4.170 0.000 0.000 0.248 36 I C 2.618 178.812 176.117 0.128 0.000 1.115 36 I CA 0.990 62.407 61.300 0.194 0.000 1.392 36 I CB -0.191 37.889 38.000 0.134 0.000 1.065 36 I HN 0.034 nan 8.210 nan 0.000 0.418 37 K N 1.728 122.163 120.400 0.058 0.000 2.057 37 K HA -0.214 4.106 4.320 0.000 0.000 0.207 37 K C 1.849 178.463 176.600 0.022 0.000 1.049 37 K CA 1.798 58.110 56.287 0.042 0.000 0.931 37 K CB 0.112 32.627 32.500 0.024 0.000 0.714 37 K HN 0.217 nan 8.250 nan 0.000 0.440 38 K N -0.994 119.375 120.400 -0.051 0.000 2.374 38 K HA 0.078 4.398 4.320 0.000 0.000 0.196 38 K C 1.338 177.898 176.600 -0.067 0.000 1.023 38 K CA 0.677 56.914 56.287 -0.083 0.000 1.103 38 K CB -0.363 32.050 32.500 -0.145 0.000 0.848 38 K HN 0.100 nan 8.250 nan 0.000 0.528 39 F N 1.059 121.036 119.950 0.046 0.000 2.187 39 F HA 0.085 4.612 4.527 0.000 0.000 0.295 39 F C 2.335 178.210 175.800 0.124 0.000 1.091 39 F CA 0.580 58.633 58.000 0.088 0.000 1.308 39 F CB 0.036 39.066 39.000 0.049 0.000 1.030 39 F HN 0.163 nan 8.300 nan 0.000 0.487 40 A N -0.368 122.591 122.820 0.232 0.000 2.119 40 A HA -0.128 4.192 4.320 0.000 0.000 0.216 40 A C 2.055 179.710 177.584 0.118 0.000 1.152 40 A CA 1.030 53.147 52.037 0.132 0.000 0.708 40 A CB -0.518 18.537 19.000 0.091 0.000 0.805 40 A HN 0.297 nan 8.150 nan 0.000 0.460 41 K N -0.188 120.271 120.400 0.099 0.000 2.057 41 K HA -0.014 4.306 4.320 0.000 0.000 0.206 41 K C 1.723 178.358 176.600 0.058 0.000 1.050 41 K CA 1.183 57.507 56.287 0.061 0.000 0.935 41 K CB -0.234 32.285 32.500 0.031 0.000 0.715 41 K HN 0.480 nan 8.250 nan 0.000 0.439 42 L N -0.393 120.875 121.223 0.076 0.000 2.072 42 L HA -0.140 4.200 4.340 0.000 0.000 0.205 42 L C 2.278 179.134 176.870 -0.024 0.000 1.079 42 L CA 1.253 56.106 54.840 0.022 0.000 0.752 42 L CB -0.456 41.616 42.059 0.022 0.000 0.906 42 L HN 0.250 nan 8.230 nan 0.000 0.436 43 H N -1.528 117.509 119.070 -0.055 0.000 2.357 43 H HA -0.117 4.439 4.556 0.000 0.000 0.301 43 H C 2.060 177.349 175.328 -0.065 0.000 1.082 43 H CA 1.462 57.417 56.048 -0.154 0.000 1.342 43 H CB 0.136 29.674 29.762 -0.373 0.000 1.389 43 H HN 0.108 nan 8.280 nan 0.000 0.511 44 M N -0.639 119.024 119.600 0.105 0.000 2.492 44 M HA 0.181 4.661 4.480 0.000 0.000 0.255 44 M C 0.546 176.875 176.300 0.049 0.000 1.139 44 M CA 0.903 56.255 55.300 0.086 0.000 1.096 44 M CB 0.199 32.846 32.600 0.077 0.000 1.360 44 M HN 0.471 nan 8.290 nan 0.000 0.480 45 G N 2.078 110.899 108.800 0.034 0.000 2.291 45 G HA2 -0.200 3.761 3.960 0.000 0.000 0.271 45 G HA3 -0.200 3.761 3.960 0.000 0.000 0.271 45 G C 0.034 174.945 174.900 0.019 0.000 1.099 45 G CA 0.664 45.775 45.100 0.018 0.000 0.919 45 G HN 0.518 nan 8.290 nan 0.000 0.496 46 T N -1.509 113.060 114.554 0.024 0.000 2.888 46 T HA 0.609 4.960 4.350 0.000 0.000 0.288 46 T C 1.231 175.944 174.700 0.020 0.000 1.063 46 T CA 0.608 62.722 62.100 0.022 0.000 1.010 46 T CB 1.177 70.062 68.868 0.028 0.000 1.214 46 T HN 0.236 nan 8.240 nan 0.000 0.533 47 D N 0.631 121.042 120.400 0.019 0.000 2.397 47 D HA 0.179 4.819 4.640 0.000 0.000 0.262 47 D C 0.103 176.417 176.300 0.022 0.000 1.323 47 D CA -0.064 53.946 54.000 0.017 0.000 0.999 47 D CB -0.653 40.155 40.800 0.014 0.000 0.971 47 D HN 0.529 nan 8.370 nan 0.000 0.338 48 D N -0.627 119.789 120.400 0.025 0.000 2.443 48 D HA 0.257 4.898 4.640 0.000 0.000 0.239 48 D C -1.142 175.182 176.300 0.042 0.000 1.136 48 D CA 0.015 54.034 54.000 0.032 0.000 0.879 48 D CB 0.809 41.629 40.800 0.033 0.000 1.195 48 D HN -0.028 nan 8.370 nan 0.000 0.443 49 V N 4.883 124.826 119.914 0.049 0.000 2.531 49 V HA 0.259 4.380 4.120 0.000 0.000 0.301 49 V C 0.981 177.119 176.094 0.074 0.000 1.034 49 V CA -0.797 61.541 62.300 0.064 0.000 0.865 49 V CB 1.521 33.382 31.823 0.064 0.000 0.995 49 V HN 0.546 nan 8.190 nan 0.000 0.424 50 R N 4.168 124.728 120.500 0.100 0.000 2.066 50 R HA 0.117 4.457 4.340 0.000 0.000 0.232 50 R C 0.482 176.840 176.300 0.097 0.000 1.131 50 R CA 1.354 57.519 56.100 0.109 0.000 0.955 50 R CB -0.565 29.837 30.300 0.171 0.000 0.851 50 R HN 0.690 nan 8.270 nan 0.000 0.432 51 L N -0.223 121.072 121.223 0.120 0.000 3.425 51 L HA -0.207 4.134 4.340 0.000 0.000 0.686 51 L C -0.206 176.708 176.870 0.072 0.000 1.147 51 L CA 0.121 55.022 54.840 0.103 0.000 1.187 51 L CB -1.948 40.159 42.059 0.080 0.000 1.670 51 L HN 0.407 nan 8.230 nan 0.000 0.874 52 A N 4.171 127.037 122.820 0.076 0.000 2.406 52 A HA 0.526 4.846 4.320 0.000 0.000 0.243 52 A C -0.490 177.071 177.584 -0.038 0.000 1.082 52 A CA -0.284 51.717 52.037 -0.060 0.000 0.786 52 A CB 0.043 18.910 19.000 -0.221 0.000 1.029 52 A HN 0.549 nan 8.150 nan 0.000 0.495 53 P HA -0.077 nan 4.420 nan 0.000 0.237 53 P C 0.873 178.158 177.300 -0.026 0.000 1.178 53 P CA 0.990 64.064 63.100 -0.044 0.000 0.766 53 P CB 0.215 31.874 31.700 -0.068 0.000 0.876 54 E N 0.002 120.175 120.200 -0.045 0.000 2.072 54 E HA -0.153 4.197 4.350 0.000 0.000 0.191 54 E C 1.867 178.506 176.600 0.064 0.000 0.985 54 E CA 0.587 56.992 56.400 0.009 0.000 0.801 54 E CB -0.351 29.365 29.700 0.026 0.000 0.750 54 E HN 0.033 nan 8.360 nan 0.000 0.452 55 L N 1.432 122.706 121.223 0.085 0.000 2.093 55 L HA -0.098 4.242 4.340 0.000 0.000 0.208 55 L C 1.932 178.870 176.870 0.115 0.000 1.085 55 L CA 1.828 56.730 54.840 0.104 0.000 0.755 55 L CB -0.638 41.492 42.059 0.118 0.000 0.904 55 L HN 0.111 nan 8.230 nan 0.000 0.435 56 N N -1.035 117.736 118.700 0.119 0.000 2.166 56 N HA -0.257 4.484 4.740 0.000 0.000 0.186 56 N C 1.917 177.560 175.510 0.221 0.000 1.019 56 N CA 1.249 54.412 53.050 0.188 0.000 0.856 56 N CB -0.107 38.445 38.487 0.109 0.000 0.993 56 N HN 0.404 nan 8.380 nan 0.000 0.426 57 Q N 0.112 119.984 119.800 0.121 0.000 2.124 57 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 57 Q C 1.663 177.736 176.000 0.121 0.000 0.977 57 Q CA 1.791 57.659 55.803 0.108 0.000 0.850 57 Q CB -0.581 28.189 28.738 0.054 0.000 0.901 57 Q HN 0.424 nan 8.270 nan 0.000 0.429 58 A N -0.545 122.334 122.820 0.099 0.000 2.119 58 A HA 0.053 4.373 4.320 0.000 0.000 0.216 58 A C 1.873 179.484 177.584 0.045 0.000 1.152 58 A CA 0.871 52.949 52.037 0.067 0.000 0.708 58 A CB -0.274 18.762 19.000 0.059 0.000 0.805 58 A HN 0.505 nan 8.150 nan 0.000 0.460 59 I N -3.453 117.156 120.570 0.065 0.000 4.139 59 I HA 0.169 4.340 4.170 0.000 0.000 0.335 59 I C 0.617 176.653 176.117 -0.135 0.000 1.327 59 I CA 0.084 61.353 61.300 -0.053 0.000 1.112 59 I CB 0.389 38.345 38.000 -0.073 0.000 1.058 59 I HN 0.459 nan 8.210 nan 0.000 0.396 60 W N 1.207 122.497 121.300 -0.017 0.000 2.702 60 W HA 0.188 4.848 4.660 0.000 0.000 0.369 60 W C 2.024 178.531 176.519 -0.019 0.000 0.987 60 W CA -0.394 56.940 57.345 -0.019 0.000 1.702 60 W CB 0.426 29.878 29.460 -0.013 0.000 1.138 60 W HN -0.095 nan 8.180 nan 0.000 0.552 61 K N 0.077 120.571 120.400 0.156 0.000 2.097 61 K HA -0.018 4.302 4.320 0.000 0.000 0.205 61 K C 1.890 178.525 176.600 0.058 0.000 1.050 61 K CA 1.029 57.371 56.287 0.093 0.000 0.938 61 K CB -0.035 32.499 32.500 0.056 0.000 0.718 61 K HN -0.014 nan 8.250 nan 0.000 0.442 62 R N 0.562 121.073 120.500 0.019 0.000 2.254 62 R HA 0.139 4.479 4.340 0.000 0.000 0.193 62 R C -0.247 176.042 176.300 -0.018 0.000 0.929 62 R CA 0.872 56.964 56.100 -0.014 0.000 1.038 62 R CB 0.594 30.858 30.300 -0.061 0.000 1.009 62 R HN 0.469 nan 8.270 nan 0.000 0.512 63 G N 0.196 108.984 108.800 -0.021 0.000 2.846 63 G HA2 -0.148 3.812 3.960 0.000 0.000 0.254 63 G HA3 -0.148 3.812 3.960 0.000 0.000 0.254 63 G C 0.324 175.144 174.900 -0.134 0.000 1.017 63 G CA -0.178 44.926 45.100 0.006 0.000 1.188 63 G HN 0.396 nan 8.290 nan 0.000 0.518 64 V N 0.916 120.621 119.914 -0.349 0.000 0.575 64 V HA -0.432 3.689 4.120 0.000 0.000 0.092 64 V C 2.615 178.557 176.094 -0.254 0.000 1.919 64 V CA 3.142 65.220 62.300 -0.370 0.000 3.435 64 V CB -1.976 29.688 31.823 -0.266 0.000 0.726 64 V HN 1.144 nan 8.190 nan 0.000 0.753 65 K N 1.698 121.992 120.400 -0.176 0.000 2.044 65 K HA 0.009 4.330 4.320 0.000 0.000 0.210 65 K C 1.254 177.740 176.600 -0.190 0.000 1.049 65 K CA 2.405 58.599 56.287 -0.155 0.000 0.927 65 K CB -0.290 32.151 32.500 -0.100 0.000 0.713 65 K HN 1.880 nan 8.250 nan 0.000 0.443 66 G N -0.115 108.560 108.800 -0.208 0.000 2.189 66 G HA2 -0.100 3.861 3.960 0.000 0.000 0.113 66 G HA3 -0.100 3.861 3.960 0.000 0.000 0.113 66 G C -0.459 174.305 174.900 -0.227 0.000 1.038 66 G CA -0.102 44.890 45.100 -0.180 0.000 0.704 66 G HN 0.453 nan 8.290 nan 0.000 0.490 67 V N -2.782 116.955 119.914 -0.295 0.000 3.074 67 V HA 0.918 5.039 4.120 0.000 0.000 0.314 67 V C 0.565 176.423 176.094 -0.394 0.000 1.117 67 V CA -0.326 61.790 62.300 -0.307 0.000 1.014 67 V CB 1.967 33.604 31.823 -0.311 0.000 1.057 67 V HN 0.473 nan 8.190 nan 0.000 0.438 68 E N 0.237 120.264 120.200 -0.287 0.000 2.496 68 E HA 0.325 4.675 4.350 0.000 0.000 0.202 68 E C -0.328 176.187 176.600 -0.142 0.000 1.021 68 E CA -0.550 55.725 56.400 -0.208 0.000 1.015 68 E CB -0.171 29.488 29.700 -0.069 0.000 1.102 68 E HN 0.729 nan 8.360 nan 0.000 0.452 69 Y N 1.055 121.274 120.300 -0.136 0.000 2.904 69 Y HA -0.422 4.128 4.550 0.000 0.000 0.466 69 Y C 0.622 176.372 175.900 -0.250 0.000 1.202 69 Y CA 0.900 58.822 58.100 -0.295 0.000 2.492 69 Y CB -1.182 36.980 38.460 -0.496 0.000 1.237 69 Y HN 0.415 nan 8.280 nan 0.000 0.633 70 R N 2.436 122.886 120.500 -0.083 0.000 2.640 70 R HA 0.461 4.801 4.340 0.000 0.000 0.270 70 R C -0.943 175.362 176.300 0.007 0.000 1.024 70 R CA 0.158 56.239 56.100 -0.031 0.000 1.085 70 R CB 0.069 30.393 30.300 0.039 0.000 0.963 70 R HN 0.570 nan 8.270 nan 0.000 0.426 71 L N -0.982 120.241 121.223 -0.000 0.000 2.393 71 L HA 0.663 5.003 4.340 0.000 0.000 0.260 71 L C -0.790 176.090 176.870 0.016 0.000 1.002 71 L CA -1.442 53.405 54.840 0.011 0.000 0.818 71 L CB 1.912 43.976 42.059 0.008 0.000 1.369 71 L HN 0.544 nan 8.230 nan 0.000 0.412 72 R N 1.542 122.057 120.500 0.024 0.000 2.428 72 R HA 0.898 5.238 4.340 0.000 0.000 0.294 72 R C -1.138 175.181 176.300 0.032 0.000 1.000 72 R CA -0.372 55.742 56.100 0.024 0.000 0.960 72 R CB 1.423 31.735 30.300 0.020 0.000 1.076 72 R HN 0.634 nan 8.270 nan 0.000 0.475 73 L N 1.405 122.649 121.223 0.034 0.000 2.434 73 L HA 0.554 4.894 4.340 0.000 0.000 0.260 73 L C -0.695 176.192 176.870 0.028 0.000 0.983 73 L CA -0.799 54.067 54.840 0.043 0.000 0.820 73 L CB 2.611 44.702 42.059 0.053 0.000 1.361 73 L HN 0.458 nan 8.230 nan 0.000 0.410 74 R N 2.473 122.979 120.500 0.010 0.000 2.562 74 R HA 0.777 5.118 4.340 0.000 0.000 0.298 74 R C -1.544 174.730 176.300 -0.043 0.000 0.961 74 R CA -0.496 55.592 56.100 -0.020 0.000 0.881 74 R CB 2.024 32.311 30.300 -0.021 0.000 1.159 74 R HN 0.595 nan 8.270 nan 0.000 0.450 75 I N 1.514 122.054 120.570 -0.051 0.000 2.827 75 I HA 0.410 4.580 4.170 0.000 0.000 0.298 75 I C -1.342 174.695 176.117 -0.133 0.000 1.235 75 I CA -0.259 61.008 61.300 -0.055 0.000 1.021 75 I CB 2.385 40.417 38.000 0.054 0.000 1.259 75 I HN 0.650 nan 8.210 nan 0.000 0.427 76 S N 4.773 120.352 115.700 -0.202 0.000 2.671 76 S HA 0.737 5.208 4.470 0.000 0.000 0.277 76 S C -1.562 172.919 174.600 -0.197 0.000 1.165 76 S CA -0.741 57.265 58.200 -0.322 0.000 0.822 76 S CB 1.597 64.320 63.200 -0.795 0.000 1.150 76 S HN 0.734 nan 8.310 nan 0.000 0.479 77 R N 1.951 122.342 120.500 -0.183 0.000 2.888 77 R HA 0.813 5.153 4.340 0.000 0.000 0.266 77 R C -1.619 174.631 176.300 -0.083 0.000 1.020 77 R CA -0.651 55.394 56.100 -0.092 0.000 0.963 77 R CB 0.345 30.610 30.300 -0.059 0.000 1.197 77 R HN 0.717 nan 8.270 nan 0.000 0.481 78 K N 0.151 120.527 120.400 -0.039 0.000 3.147 78 K HA -0.088 4.232 4.320 0.000 0.000 0.925 78 K C -0.694 175.899 176.600 -0.012 0.000 1.714 78 K CA 0.944 57.221 56.287 -0.017 0.000 1.366 78 K CB -0.237 32.257 32.500 -0.010 0.000 3.355 78 K HN 0.969 nan 8.250 nan 0.000 0.114 79 R N 2.330 122.828 120.500 -0.003 0.000 1.759 79 R HA -0.038 4.302 4.340 0.000 0.000 0.420 79 R C 0.091 176.393 176.300 0.004 0.000 0.266 79 R CA 1.815 57.915 56.100 0.000 0.000 1.395 79 R CB -1.941 28.358 30.300 -0.002 0.000 1.943 79 R HN 0.754 nan 8.270 nan 0.000 0.224 80 N N 0.225 118.929 118.700 0.006 0.000 2.104 80 N HA -0.143 4.598 4.740 0.000 0.000 0.190 80 N C 1.337 176.853 175.510 0.010 0.000 1.024 80 N CA 1.798 54.853 53.050 0.010 0.000 0.853 80 N CB -0.031 38.464 38.487 0.014 0.000 1.008 80 N HN 0.516 nan 8.380 nan 0.000 0.424 81 E N 0.079 120.285 120.200 0.009 0.000 2.225 81 E HA 0.006 4.356 4.350 0.000 0.000 0.202 81 E C 1.404 178.010 176.600 0.011 0.000 0.987 81 E CA 0.216 56.621 56.400 0.009 0.000 1.010 81 E CB -0.091 29.613 29.700 0.007 0.000 1.464 81 E HN 0.229 nan 8.360 nan 0.000 0.508 82 E N 0.706 120.912 120.200 0.010 0.000 2.371 82 E HA -0.119 4.231 4.350 0.000 0.000 0.194 82 E C 1.621 178.228 176.600 0.012 0.000 1.012 82 E CA 0.863 57.270 56.400 0.011 0.000 0.860 82 E CB 0.087 29.793 29.700 0.009 0.000 0.811 82 E HN 0.263 nan 8.360 nan 0.000 0.502 83 E N 1.784 121.991 120.200 0.012 0.000 2.072 83 E HA -0.144 4.207 4.350 0.000 0.000 0.191 83 E C -0.188 176.422 176.600 0.016 0.000 0.985 83 E CA 1.559 57.967 56.400 0.013 0.000 0.801 83 E CB 0.047 29.754 29.700 0.012 0.000 0.750 83 E HN 0.196 nan 8.360 nan 0.000 0.452 84 D N -0.924 119.487 120.400 0.018 0.000 3.118 84 D HA 0.290 4.931 4.640 0.000 0.000 0.259 84 D C -1.459 174.856 176.300 0.025 0.000 1.292 84 D CA 0.256 54.269 54.000 0.022 0.000 0.784 84 D CB 0.144 40.958 40.800 0.024 0.000 1.413 84 D HN 0.240 nan 8.370 nan 0.000 0.583 85 A N 2.461 125.296 122.820 0.024 0.000 2.531 85 A HA 0.398 4.719 4.320 0.000 0.000 0.236 85 A C 0.161 177.764 177.584 0.031 0.000 1.062 85 A CA 0.194 52.245 52.037 0.024 0.000 0.760 85 A CB 0.427 19.441 19.000 0.023 0.000 0.995 85 A HN 0.249 nan 8.150 nan 0.000 0.501 86 K N 2.324 122.739 120.400 0.025 0.000 2.394 86 K HA 0.295 4.616 4.320 0.000 0.000 0.260 86 K C -1.186 175.423 176.600 0.015 0.000 0.967 86 K CA -0.482 55.824 56.287 0.032 0.000 0.855 86 K CB 1.468 33.983 32.500 0.024 0.000 1.101 86 K HN 0.680 nan 8.250 nan 0.000 0.433 87 N N 3.803 122.526 118.700 0.037 0.000 2.609 87 N HA 0.304 5.045 4.740 0.000 0.000 0.268 87 N C -2.912 172.636 175.510 0.063 0.000 1.106 87 N CA -1.794 51.271 53.050 0.025 0.000 0.823 87 N CB 1.324 39.836 38.487 0.041 0.000 1.263 87 N HN 0.130 nan 8.380 nan 0.000 0.533 88 P HA 0.164 nan 4.420 nan 0.000 0.271 88 P C -0.682 176.605 177.300 -0.022 0.000 1.216 88 P CA -0.296 62.811 63.100 0.011 0.000 0.776 88 P CB 0.796 32.390 31.700 -0.177 0.000 0.881 89 L N 5.266 126.578 121.223 0.147 0.000 2.481 89 L HA 0.297 4.637 4.340 0.000 0.000 0.263 89 L C -1.232 175.841 176.870 0.338 0.000 1.537 89 L CA -0.055 54.886 54.840 0.169 0.000 0.741 89 L CB -0.572 41.588 42.059 0.168 0.000 0.974 89 L HN 0.429 nan 8.230 nan 0.000 0.519 90 F N -1.254 118.744 119.950 0.079 0.000 2.008 90 F HA 0.539 5.066 4.527 0.000 0.000 0.221 90 F C -0.269 175.576 175.800 0.076 0.000 1.298 90 F CA -0.623 57.419 58.000 0.070 0.000 1.160 90 F CB 0.386 39.424 39.000 0.063 0.000 2.088 90 F HN -0.141 nan 8.300 nan 0.000 0.106 91 S N -0.238 115.465 115.700 0.006 0.000 2.659 91 S HA 0.530 5.000 4.470 0.000 0.000 0.312 91 S C -1.404 173.041 174.600 -0.258 0.000 1.114 91 S CA -0.377 57.789 58.200 -0.056 0.000 1.063 91 S CB 0.104 63.353 63.200 0.082 0.000 0.996 91 S HN 0.525 nan 8.310 nan 0.000 0.478 92 Y N 0.000 120.083 120.300 -0.362 0.000 2.660 92 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 92 Y CA 0.000 57.908 58.100 -0.321 0.000 1.940 92 Y CB 0.000 38.296 38.460 -0.274 0.000 1.050 92 Y HN 0.000 nan 8.280 nan 0.000 0.758