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 1dfj_1_E DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 2.048 122.261 120.200 0.022 0.000 4.675 2 E HA -0.141 4.214 4.350 0.008 0.000 0.163 2 E C -1.134 175.486 176.600 0.035 0.000 1.720 2 E CA 0.751 57.169 56.400 0.030 0.000 1.052 2 E CB -0.911 28.805 29.700 0.028 0.000 1.047 2 E HN 0.491 nan 8.360 nan 0.000 0.344 3 T N 1.080 115.657 114.554 0.038 0.000 2.918 3 T HA 0.519 4.873 4.350 0.008 0.000 0.302 3 T C 1.517 176.251 174.700 0.056 0.000 1.045 3 T CA -0.200 61.924 62.100 0.039 0.000 1.114 3 T CB 1.726 70.616 68.868 0.036 0.000 0.965 3 T HN 0.666 nan 8.240 nan 0.000 0.540 4 A N 2.237 125.089 122.820 0.053 0.000 2.131 4 A HA 0.139 4.463 4.320 0.008 0.000 0.220 4 A C 2.516 180.164 177.584 0.108 0.000 1.158 4 A CA 1.615 53.697 52.037 0.076 0.000 0.665 4 A CB -1.267 17.765 19.000 0.053 0.000 0.795 4 A HN 1.242 nan 8.150 nan 0.000 0.460 5 A N -0.553 122.315 122.820 0.079 0.000 1.970 5 A HA 0.337 4.662 4.320 0.008 0.000 0.216 5 A C 2.392 180.074 177.584 0.163 0.000 1.170 5 A CA 1.504 53.597 52.037 0.094 0.000 0.645 5 A CB -0.671 18.353 19.000 0.040 0.000 0.816 5 A HN 0.900 nan 8.150 nan 0.000 0.447 6 A N 0.009 122.899 122.820 0.118 0.000 1.897 6 A HA -0.071 4.253 4.320 0.008 0.000 0.215 6 A C 2.079 179.735 177.584 0.121 0.000 1.181 6 A CA 1.752 53.853 52.037 0.106 0.000 0.620 6 A CB -0.435 18.605 19.000 0.066 0.000 0.821 6 A HN 0.482 nan 8.150 nan 0.000 0.443 7 K N -1.373 119.102 120.400 0.124 0.000 2.074 7 K HA -0.208 4.116 4.320 0.008 0.000 0.209 7 K C 1.749 178.452 176.600 0.171 0.000 1.048 7 K CA 1.915 58.272 56.287 0.115 0.000 0.926 7 K CB -0.353 32.219 32.500 0.119 0.000 0.713 7 K HN 0.423 nan 8.250 nan 0.000 0.444 8 F N 1.981 121.999 119.950 0.112 0.000 2.075 8 F HA -0.169 4.361 4.527 0.005 0.000 0.297 8 F C 1.909 177.804 175.800 0.158 0.000 1.113 8 F CA 1.794 59.912 58.000 0.197 0.000 1.218 8 F CB -0.147 38.926 39.000 0.121 0.000 0.984 8 F HN 0.117 nan 8.300 nan 0.000 0.472 9 E N -0.160 120.168 120.200 0.214 0.000 2.097 9 E HA -0.306 4.049 4.350 0.008 0.000 0.196 9 E C 2.342 178.937 176.600 -0.008 0.000 1.000 9 E CA 1.544 57.998 56.400 0.091 0.000 0.804 9 E CB -0.280 29.496 29.700 0.128 0.000 0.740 9 E HN 0.414 nan 8.360 nan 0.000 0.454 10 R N 0.798 121.297 120.500 -0.002 0.000 2.055 10 R HA -0.101 4.244 4.340 0.008 0.000 0.226 10 R C 2.207 178.447 176.300 -0.101 0.000 1.135 10 R CA 1.275 57.358 56.100 -0.027 0.000 0.959 10 R CB -0.011 30.281 30.300 -0.013 0.000 0.854 10 R HN 0.122 nan 8.270 nan 0.000 0.431 11 Q N -1.025 118.647 119.800 -0.212 0.000 2.297 11 Q HA -0.099 4.246 4.340 0.008 0.000 0.204 11 Q C 0.354 175.794 176.000 -0.933 0.000 0.962 11 Q CA 1.064 56.551 55.803 -0.527 0.000 0.879 11 Q CB 0.339 28.705 28.738 -0.619 0.000 0.947 11 Q HN 0.626 nan 8.270 nan 0.000 0.462 12 H N -2.470 116.267 119.070 -0.555 0.000 3.182 12 H HA 0.235 4.796 4.556 0.007 0.000 0.254 12 H C -0.344 174.753 175.328 -0.385 0.000 1.197 12 H CA -0.217 55.401 56.048 -0.717 0.000 1.061 12 H CB 0.760 29.987 29.762 -0.891 0.000 1.722 12 H HN 0.088 nan 8.280 nan 0.000 0.662 13 M N 1.574 121.146 119.600 -0.047 0.000 2.294 13 M HA 0.236 4.721 4.480 0.008 0.000 0.335 13 M C -0.715 175.682 176.300 0.161 0.000 1.079 13 M CA -0.331 55.001 55.300 0.053 0.000 0.982 13 M CB 2.010 34.619 32.600 0.015 0.000 1.651 13 M HN 0.032 nan 8.290 nan 0.000 0.437 14 D N 0.814 121.325 120.400 0.184 0.000 2.517 14 D HA 0.314 4.959 4.640 0.008 0.000 0.263 14 D C 0.148 176.584 176.300 0.227 0.000 1.233 14 D CA -0.033 54.086 54.000 0.199 0.000 0.849 14 D CB 0.822 41.788 40.800 0.277 0.000 1.261 14 D HN 0.428 nan 8.370 nan 0.000 0.516 15 S N -0.246 115.533 115.700 0.132 0.000 2.507 15 S HA -0.125 4.349 4.470 0.008 0.000 0.235 15 S C 1.980 176.623 174.600 0.071 0.000 0.988 15 S CA 0.890 59.154 58.200 0.108 0.000 0.944 15 S CB -0.044 63.200 63.200 0.074 0.000 0.762 15 S HN 0.572 nan 8.310 nan 0.000 0.526 16 S N 2.088 117.819 115.700 0.052 0.000 2.336 16 S HA -0.058 4.416 4.470 0.008 0.000 0.216 16 S C 1.304 175.883 174.600 -0.036 0.000 1.032 16 S CA 0.828 59.033 58.200 0.008 0.000 0.973 16 S CB -1.240 61.959 63.200 -0.001 0.000 0.888 16 S HN 0.576 nan 8.310 nan 0.000 0.455 17 T N -0.367 114.136 114.554 -0.085 0.000 2.897 17 T HA 0.465 4.820 4.350 0.008 0.000 0.294 17 T C 0.631 175.124 174.700 -0.344 0.000 1.004 17 T CA -0.113 61.853 62.100 -0.223 0.000 1.106 17 T CB 1.496 70.177 68.868 -0.312 0.000 0.949 17 T HN 0.167 nan 8.240 nan 0.000 0.520 18 S N 1.353 116.897 115.700 -0.261 0.000 2.575 18 S HA 0.549 5.024 4.470 0.008 0.000 0.215 18 S C 0.362 174.833 174.600 -0.215 0.000 0.966 18 S CA 0.051 58.155 58.200 -0.160 0.000 0.911 18 S CB -0.730 62.430 63.200 -0.066 0.000 0.780 18 S HN 1.248 nan 8.310 nan 0.000 0.514 19 A N 0.110 122.662 122.820 -0.447 0.000 2.583 19 A HA 0.701 5.025 4.320 0.008 0.000 0.292 19 A C -0.737 176.562 177.584 -0.475 0.000 1.045 19 A CA -0.308 51.541 52.037 -0.314 0.000 0.672 19 A CB 0.134 19.055 19.000 -0.131 0.000 1.283 19 A HN 0.617 nan 8.150 nan 0.000 0.419 20 A N 1.026 123.597 122.820 -0.416 0.000 2.492 20 A HA 0.526 4.851 4.320 0.008 0.000 0.254 20 A C 1.215 178.622 177.584 -0.295 0.000 1.091 20 A CA 0.551 52.222 52.037 -0.610 0.000 0.768 20 A CB -0.331 18.255 19.000 -0.691 0.000 1.028 20 A HN 1.408 nan 8.150 nan 0.000 0.498 21 S N 1.656 117.245 115.700 -0.185 0.000 2.363 21 S HA -0.085 4.389 4.470 0.008 0.000 0.218 21 S C 1.379 175.955 174.600 -0.039 0.000 1.035 21 S CA 1.580 59.741 58.200 -0.066 0.000 1.043 21 S CB -0.416 62.787 63.200 0.005 0.000 0.986 21 S HN 1.152 nan 8.310 nan 0.000 0.423 22 S N 0.530 116.234 115.700 0.006 0.000 2.837 22 S HA 0.486 4.960 4.470 0.008 0.000 0.314 22 S C 0.809 175.431 174.600 0.037 0.000 1.098 22 S CA -0.105 58.108 58.200 0.021 0.000 0.903 22 S CB 1.294 64.517 63.200 0.039 0.000 1.310 22 S HN 0.362 nan 8.310 nan 0.000 0.581 23 S N -0.580 115.146 115.700 0.044 0.000 2.593 23 S HA 0.141 4.615 4.470 0.008 0.000 0.217 23 S C 0.761 175.413 174.600 0.087 0.000 0.966 23 S CA 0.017 58.251 58.200 0.057 0.000 0.914 23 S CB -0.769 62.456 63.200 0.042 0.000 0.776 23 S HN 0.706 nan 8.310 nan 0.000 0.523 24 N N -0.116 118.639 118.700 0.092 0.000 2.214 24 N HA 0.105 4.849 4.740 0.008 0.000 0.214 24 N C 0.589 176.168 175.510 0.116 0.000 1.132 24 N CA -0.202 52.904 53.050 0.092 0.000 0.856 24 N CB 0.090 38.611 38.487 0.056 0.000 1.020 24 N HN 0.535 nan 8.380 nan 0.000 0.509 25 Y N 1.059 121.350 120.300 -0.015 0.000 2.089 25 Y HA -0.261 4.293 4.550 0.006 0.000 0.282 25 Y C 2.473 178.325 175.900 -0.079 0.000 1.139 25 Y CA 1.927 59.993 58.100 -0.056 0.000 1.123 25 Y CB -0.501 37.925 38.460 -0.055 0.000 0.980 25 Y HN 0.105 nan 8.280 nan 0.000 0.493 26 c N 1.108 119.810 118.600 0.170 0.000 2.393 26 c HA -0.272 4.303 4.570 0.008 0.000 0.276 26 c C 2.373 176.405 174.090 -0.097 0.000 1.215 26 c CA 1.724 58.052 56.329 -0.001 0.000 1.743 26 c CB -1.755 40.830 42.510 0.125 0.000 2.044 26 c HN 0.685 nan 8.230 nan 0.000 0.464 27 N N 0.648 119.387 118.700 0.066 0.000 2.182 27 N HA -0.205 4.540 4.740 0.008 0.000 0.192 27 N C 1.686 177.193 175.510 -0.004 0.000 1.007 27 N CA 1.673 54.794 53.050 0.118 0.000 0.873 27 N CB -0.330 38.234 38.487 0.129 0.000 0.998 27 N HN 0.709 nan 8.380 nan 0.000 0.436 28 Q N -0.804 118.934 119.800 -0.103 0.000 2.036 28 Q HA 0.109 4.454 4.340 0.008 0.000 0.195 28 Q C 1.820 177.686 176.000 -0.223 0.000 0.971 28 Q CA 0.702 56.416 55.803 -0.149 0.000 0.826 28 Q CB -0.064 28.564 28.738 -0.183 0.000 0.896 28 Q HN 0.266 nan 8.270 nan 0.000 0.449 29 M N 0.493 119.854 119.600 -0.398 0.000 2.088 29 M HA -0.173 4.312 4.480 0.008 0.000 0.256 29 M C 2.163 178.341 176.300 -0.204 0.000 1.071 29 M CA 1.534 56.559 55.300 -0.460 0.000 1.097 29 M CB -0.852 31.178 32.600 -0.949 0.000 1.315 29 M HN 0.314 nan 8.290 nan 0.000 0.406 30 M N -0.361 119.126 119.600 -0.189 0.000 2.260 30 M HA -0.198 4.287 4.480 0.008 0.000 0.261 30 M C 2.013 178.272 176.300 -0.069 0.000 1.066 30 M CA 1.497 56.699 55.300 -0.163 0.000 1.082 30 M CB -1.336 31.002 32.600 -0.437 0.000 1.388 30 M HN 0.329 nan 8.290 nan 0.000 0.419 31 K N 0.331 120.695 120.400 -0.061 0.000 2.067 31 K HA -0.038 4.286 4.320 0.008 0.000 0.203 31 K C 1.544 178.122 176.600 -0.037 0.000 1.048 31 K CA 1.367 57.642 56.287 -0.021 0.000 0.954 31 K CB 0.100 32.590 32.500 -0.016 0.000 0.737 31 K HN 0.345 nan 8.250 nan 0.000 0.444 32 S N 0.467 116.122 115.700 -0.074 0.000 2.803 32 S HA 0.167 4.641 4.470 0.008 0.000 0.228 32 S C 0.728 175.292 174.600 -0.060 0.000 0.953 32 S CA -0.306 57.851 58.200 -0.072 0.000 0.983 32 S CB 0.175 63.312 63.200 -0.104 0.000 0.784 32 S HN 0.200 nan 8.310 nan 0.000 0.498 33 R N 0.536 121.011 120.500 -0.042 0.000 2.527 33 R HA 0.197 4.541 4.340 0.008 0.000 0.402 33 R C -0.546 175.736 176.300 -0.030 0.000 0.933 33 R CA -0.082 56.002 56.100 -0.026 0.000 1.171 33 R CB -0.420 29.888 30.300 0.014 0.000 1.612 33 R HN 0.374 nan 8.270 nan 0.000 0.546 34 N N 0.750 119.437 118.700 -0.021 0.000 2.693 34 N HA -0.183 4.562 4.740 0.008 0.000 0.249 34 N C 0.618 176.119 175.510 -0.015 0.000 1.119 34 N CA 0.759 53.803 53.050 -0.010 0.000 0.717 34 N CB -1.727 36.755 38.487 -0.009 0.000 1.071 34 N HN 0.316 nan 8.380 nan 0.000 0.555 35 L N -1.221 119.987 121.223 -0.025 0.000 2.418 35 L HA 0.060 4.404 4.340 0.008 0.000 0.218 35 L C 1.516 178.399 176.870 0.020 0.000 1.125 35 L CA 1.460 56.279 54.840 -0.034 0.000 0.835 35 L CB -0.145 41.862 42.059 -0.087 0.000 0.953 35 L HN 0.409 nan 8.230 nan 0.000 0.454 36 T N -4.468 110.124 114.554 0.063 0.000 3.293 36 T HA 0.128 4.482 4.350 0.008 0.000 0.276 36 T C 1.093 175.887 174.700 0.157 0.000 1.003 36 T CA -0.459 61.727 62.100 0.143 0.000 0.916 36 T CB 0.478 69.479 68.868 0.222 0.000 1.134 36 T HN 0.106 nan 8.240 nan 0.000 0.530 37 K N 1.552 121.995 120.400 0.072 0.000 1.991 37 K HA -0.050 4.275 4.320 0.008 0.000 0.208 37 K C 1.261 177.898 176.600 0.063 0.000 1.038 37 K CA 1.431 57.765 56.287 0.078 0.000 0.943 37 K CB -0.004 32.515 32.500 0.032 0.000 0.736 37 K HN 0.214 nan 8.250 nan 0.000 0.440 38 D N 0.587 120.947 120.400 -0.065 0.000 2.183 38 D HA -0.054 4.591 4.640 0.008 0.000 0.205 38 D C 0.854 176.798 176.300 -0.593 0.000 0.962 38 D CA 0.843 54.746 54.000 -0.161 0.000 0.849 38 D CB 0.319 41.046 40.800 -0.122 0.000 0.978 38 D HN 0.341 nan 8.370 nan 0.000 0.488 39 R N -1.088 119.021 120.500 -0.652 0.000 2.762 39 R HA 0.429 4.774 4.340 0.008 0.000 0.271 39 R C -1.491 174.594 176.300 -0.358 0.000 1.038 39 R CA -0.778 54.718 56.100 -1.005 0.000 0.906 39 R CB 0.646 30.610 30.300 -0.559 0.000 1.259 39 R HN -0.138 nan 8.270 nan 0.000 0.457 40 c N 1.374 119.896 118.600 -0.129 0.000 2.415 40 c HA 0.359 4.934 4.570 0.008 0.000 0.369 40 c C 0.305 174.449 174.090 0.090 0.000 1.279 40 c CA -0.439 55.952 56.329 0.104 0.000 1.886 40 c CB 0.147 42.739 42.510 0.137 0.000 2.468 40 c HN 0.715 nan 8.230 nan 0.000 0.553 41 K N 4.097 124.583 120.400 0.144 0.000 2.412 41 K HA 0.093 4.418 4.320 0.008 0.000 0.284 41 K C -1.604 175.106 176.600 0.184 0.000 1.046 41 K CA -0.791 55.556 56.287 0.100 0.000 0.999 41 K CB 0.665 33.185 32.500 0.035 0.000 0.941 41 K HN 0.352 nan 8.250 nan 0.000 0.474 42 P HA -0.184 nan 4.420 nan 0.000 0.216 42 P C -0.663 176.732 177.300 0.158 0.000 1.153 42 P CA 0.916 64.082 63.100 0.109 0.000 0.858 42 P CB 0.281 32.019 31.700 0.064 0.000 0.789 43 V N -2.585 117.404 119.914 0.125 0.000 3.120 43 V HA 0.570 4.694 4.120 0.008 0.000 0.303 43 V C -0.929 175.165 176.094 0.000 0.000 1.238 43 V CA -0.749 61.612 62.300 0.101 0.000 1.008 43 V CB 2.279 34.151 31.823 0.081 0.000 1.064 43 V HN -0.061 nan 8.190 nan 0.000 0.434 44 N N -0.019 118.627 118.700 -0.091 0.000 2.555 44 N HA 0.606 5.351 4.740 0.008 0.000 0.265 44 N C -1.454 173.821 175.510 -0.392 0.000 1.135 44 N CA -0.189 52.686 53.050 -0.292 0.000 0.925 44 N CB 2.524 40.745 38.487 -0.443 0.000 1.662 44 N HN 0.749 nan 8.380 nan 0.000 0.489 45 T N 2.150 116.334 114.554 -0.617 0.000 2.863 45 T HA 0.595 4.950 4.350 0.008 0.000 0.285 45 T C -1.136 173.084 174.700 -0.799 0.000 1.009 45 T CA -0.197 61.503 62.100 -0.668 0.000 0.989 45 T CB 0.418 68.711 68.868 -0.958 0.000 1.004 45 T HN 0.272 nan 8.240 nan 0.000 0.455 46 F N 1.454 121.196 119.950 -0.345 0.000 2.495 46 F HA 0.596 5.127 4.527 0.006 0.000 0.327 46 F C -0.020 175.523 175.800 -0.430 0.000 1.103 46 F CA -0.959 56.854 58.000 -0.312 0.000 0.949 46 F CB 1.579 40.490 39.000 -0.148 0.000 1.142 46 F HN 0.185 nan 8.300 nan 0.000 0.457 47 V N 3.032 122.857 119.914 -0.148 0.000 2.472 47 V HA 0.232 4.357 4.120 0.008 0.000 0.290 47 V C 0.067 176.081 176.094 -0.133 0.000 1.037 47 V CA -0.733 61.478 62.300 -0.147 0.000 0.908 47 V CB 1.179 33.015 31.823 0.021 0.000 0.985 47 V HN 0.687 nan 8.190 nan 0.000 0.454 48 H N 2.152 121.264 119.070 0.071 0.000 2.524 48 H HA 0.386 4.945 4.556 0.006 0.000 0.299 48 H C 0.259 175.610 175.328 0.038 0.000 1.074 48 H CA -0.196 55.880 56.048 0.047 0.000 1.115 48 H CB 0.263 30.034 29.762 0.014 0.000 1.522 48 H HN 0.622 nan 8.280 nan 0.000 0.543 49 E N 0.606 120.886 120.200 0.133 0.000 2.259 49 E HA 0.268 4.622 4.350 0.008 0.000 0.257 49 E C 0.376 177.027 176.600 0.085 0.000 0.998 49 E CA -0.669 55.786 56.400 0.092 0.000 0.866 49 E CB 1.412 31.152 29.700 0.067 0.000 1.220 49 E HN 0.186 nan 8.360 nan 0.000 0.415 50 S N 0.121 115.859 115.700 0.063 0.000 2.593 50 S HA 0.041 4.516 4.470 0.008 0.000 0.269 50 S C 1.172 175.809 174.600 0.061 0.000 1.334 50 S CA -0.612 57.622 58.200 0.057 0.000 1.015 50 S CB 0.689 63.913 63.200 0.041 0.000 0.912 50 S HN 0.508 nan 8.310 nan 0.000 0.541 51 L N 1.799 123.060 121.223 0.064 0.000 2.042 51 L HA 0.002 4.347 4.340 0.008 0.000 0.210 51 L C 2.469 179.371 176.870 0.053 0.000 1.076 51 L CA 2.391 57.275 54.840 0.074 0.000 0.749 51 L CB -1.395 40.709 42.059 0.075 0.000 0.893 51 L HN 0.925 nan 8.230 nan 0.000 0.432 52 A N -1.352 121.488 122.820 0.035 0.000 2.014 52 A HA -0.195 4.130 4.320 0.008 0.000 0.218 52 A C 1.951 179.540 177.584 0.009 0.000 1.163 52 A CA 1.564 53.611 52.037 0.017 0.000 0.652 52 A CB -0.766 18.243 19.000 0.015 0.000 0.808 52 A HN 0.518 nan 8.150 nan 0.000 0.449 53 D N -1.292 119.118 120.400 0.017 0.000 2.371 53 D HA 0.018 4.662 4.640 0.008 0.000 0.221 53 D C 1.507 177.809 176.300 0.003 0.000 0.986 53 D CA 0.755 54.760 54.000 0.009 0.000 0.899 53 D CB 0.283 41.094 40.800 0.019 0.000 0.902 53 D HN 0.221 nan 8.370 nan 0.000 0.530 54 V N -0.437 119.489 119.914 0.020 0.000 3.048 54 V HA -0.017 4.108 4.120 0.008 0.000 0.241 54 V C 1.926 178.009 176.094 -0.020 0.000 1.129 54 V CA 0.486 62.803 62.300 0.028 0.000 1.128 54 V CB -0.057 31.831 31.823 0.107 0.000 0.849 54 V HN 0.074 nan 8.190 nan 0.000 0.475 55 Q N 0.545 120.332 119.800 -0.021 0.000 2.437 55 Q HA -0.001 4.344 4.340 0.008 0.000 0.210 55 Q C 2.064 178.001 176.000 -0.105 0.000 0.972 55 Q CA 1.238 56.997 55.803 -0.073 0.000 0.903 55 Q CB -0.181 28.534 28.738 -0.039 0.000 0.967 55 Q HN 0.639 nan 8.270 nan 0.000 0.486 56 A N 0.122 122.893 122.820 -0.082 0.000 2.208 56 A HA 0.014 4.339 4.320 0.008 0.000 0.209 56 A C 1.967 179.469 177.584 -0.137 0.000 1.161 56 A CA 0.295 52.278 52.037 -0.090 0.000 0.782 56 A CB 0.061 19.026 19.000 -0.058 0.000 0.816 56 A HN 0.172 nan 8.150 nan 0.000 0.477 57 V N -1.224 118.594 119.914 -0.161 0.000 2.970 57 V HA -0.220 3.905 4.120 0.008 0.000 0.260 57 V C 2.186 178.149 176.094 -0.220 0.000 1.100 57 V CA 1.512 63.703 62.300 -0.182 0.000 1.122 57 V CB -1.016 30.718 31.823 -0.149 0.000 0.721 57 V HN 0.711 nan 8.190 nan 0.000 0.483 58 c N 0.835 119.218 118.600 -0.361 0.000 2.437 58 c HA -0.032 4.543 4.570 0.008 0.000 0.283 58 c C 2.322 175.976 174.090 -0.727 0.000 1.424 58 c CA 1.115 56.994 56.329 -0.751 0.000 1.782 58 c CB -1.180 40.897 42.510 -0.721 0.000 1.833 58 c HN 0.688 nan 8.230 nan 0.000 0.532 59 S N -1.221 114.333 115.700 -0.244 0.000 2.664 59 S HA 0.247 4.721 4.470 0.008 0.000 0.245 59 S C 0.130 174.778 174.600 0.080 0.000 1.019 59 S CA -0.363 57.816 58.200 -0.035 0.000 0.996 59 S CB 0.029 63.224 63.200 -0.008 0.000 0.878 59 S HN 0.674 nan 8.310 nan 0.000 0.493 60 Q N 1.400 121.263 119.800 0.104 0.000 2.926 60 Q HA 0.391 4.736 4.340 0.008 0.000 0.186 60 Q C -0.373 175.777 176.000 0.250 0.000 1.066 60 Q CA -1.027 54.809 55.803 0.054 0.000 0.821 60 Q CB 0.509 29.048 28.738 -0.332 0.000 2.959 60 Q HN 0.269 nan 8.270 nan 0.000 0.406 61 K N 2.216 122.709 120.400 0.155 0.000 2.466 61 K HA -0.092 4.233 4.320 0.008 0.000 0.278 61 K C -0.382 176.210 176.600 -0.013 0.000 1.048 61 K CA 0.233 56.628 56.287 0.179 0.000 1.088 61 K CB 0.103 32.770 32.500 0.278 0.000 0.884 61 K HN 0.386 nan 8.250 nan 0.000 0.478 62 N N 3.926 122.523 118.700 -0.171 0.000 2.422 62 N HA 0.163 4.908 4.740 0.008 0.000 0.264 62 N C -1.278 174.073 175.510 -0.266 0.000 1.063 62 N CA -0.375 52.365 53.050 -0.517 0.000 0.959 62 N CB 0.892 39.067 38.487 -0.521 0.000 1.087 62 N HN 0.203 nan 8.380 nan 0.000 0.483 63 V N 1.344 121.104 119.914 -0.257 0.000 3.040 63 V HA 0.594 4.719 4.120 0.008 0.000 0.312 63 V C -0.208 175.810 176.094 -0.127 0.000 1.115 63 V CA -1.117 61.100 62.300 -0.138 0.000 0.998 63 V CB 1.672 33.442 31.823 -0.088 0.000 1.042 63 V HN 0.772 nan 8.190 nan 0.000 0.433 64 A N 1.017 123.788 122.820 -0.083 0.000 2.331 64 A HA 0.556 4.881 4.320 0.008 0.000 0.283 64 A C 0.286 177.841 177.584 -0.048 0.000 1.142 64 A CA -0.296 51.705 52.037 -0.060 0.000 0.812 64 A CB 0.054 19.028 19.000 -0.044 0.000 1.074 64 A HN 0.967 nan 8.150 nan 0.000 0.497 65 c N 1.435 120.015 118.600 -0.033 0.000 2.640 65 c HA 0.185 4.760 4.570 0.008 0.000 0.330 65 c C 1.972 176.057 174.090 -0.009 0.000 1.416 65 c CA -0.649 55.670 56.329 -0.017 0.000 2.396 65 c CB -0.152 42.365 42.510 0.012 0.000 2.330 65 c HN 0.955 nan 8.230 nan 0.000 0.704 66 K N 1.383 121.786 120.400 0.005 0.000 2.280 66 K HA -0.116 4.209 4.320 0.008 0.000 0.202 66 K C 0.822 177.428 176.600 0.011 0.000 1.047 66 K CA 1.388 57.681 56.287 0.010 0.000 0.942 66 K CB -0.326 32.188 32.500 0.024 0.000 0.739 66 K HN 0.727 nan 8.250 nan 0.000 0.457 67 N N -0.225 118.482 118.700 0.012 0.000 2.251 67 N HA 0.063 4.807 4.740 0.008 0.000 0.217 67 N C 0.866 176.374 175.510 -0.002 0.000 1.124 67 N CA 0.535 53.588 53.050 0.005 0.000 0.843 67 N CB 0.685 39.174 38.487 0.002 0.000 1.024 67 N HN 0.212 nan 8.380 nan 0.000 0.501 68 G N -0.338 108.459 108.800 -0.005 0.000 2.179 68 G HA2 -0.325 3.640 3.960 0.008 0.000 0.260 68 G HA3 -0.325 3.640 3.960 0.008 0.000 0.260 68 G C -0.206 174.687 174.900 -0.011 0.000 0.977 68 G CA 0.162 45.256 45.100 -0.009 0.000 0.641 68 G HN 0.499 nan 8.290 nan 0.000 0.533 69 Q N -0.129 119.666 119.800 -0.009 0.000 2.306 69 Q HA 0.511 4.856 4.340 0.008 0.000 0.241 69 Q C 1.604 177.596 176.000 -0.013 0.000 0.948 69 Q CA 0.375 56.174 55.803 -0.006 0.000 0.886 69 Q CB 0.746 29.484 28.738 -0.001 0.000 1.227 69 Q HN 0.368 nan 8.270 nan 0.000 0.457 70 T N -2.470 112.076 114.554 -0.012 0.000 3.107 70 T HA -0.018 4.337 4.350 0.008 0.000 0.249 70 T C 0.620 175.293 174.700 -0.045 0.000 1.096 70 T CA -0.106 61.973 62.100 -0.034 0.000 1.012 70 T CB -0.113 68.737 68.868 -0.032 0.000 0.977 70 T HN 0.577 nan 8.240 nan 0.000 0.527 71 N N 0.870 119.580 118.700 0.017 0.000 2.466 71 N HA 0.111 4.856 4.740 0.008 0.000 0.251 71 N C -0.821 174.746 175.510 0.095 0.000 1.164 71 N CA -0.495 52.617 53.050 0.104 0.000 0.888 71 N CB -0.770 37.842 38.487 0.208 0.000 1.177 71 N HN 0.256 nan 8.380 nan 0.000 0.498 72 c N 1.780 120.353 118.600 -0.046 0.000 2.264 72 c HA 0.370 4.945 4.570 0.008 0.000 0.322 72 c C -0.546 173.482 174.090 -0.103 0.000 1.210 72 c CA -0.851 55.463 56.329 -0.025 0.000 1.539 72 c CB -1.556 40.924 42.510 -0.049 0.000 2.167 72 c HN 0.335 nan 8.230 nan 0.000 0.463 73 Y N 2.366 122.597 120.300 -0.115 0.000 2.336 73 Y HA 0.366 4.923 4.550 0.012 0.000 0.335 73 Y C 0.619 176.444 175.900 -0.124 0.000 1.046 73 Y CA 0.169 58.209 58.100 -0.100 0.000 1.198 73 Y CB 0.410 38.799 38.460 -0.119 0.000 1.182 73 Y HN 0.566 nan 8.280 nan 0.000 0.502 74 Q N 2.669 122.478 119.800 0.016 0.000 2.241 74 Q HA 0.382 4.727 4.340 0.008 0.000 0.254 74 Q C -0.354 175.632 176.000 -0.024 0.000 0.917 74 Q CA -0.706 55.096 55.803 -0.002 0.000 0.919 74 Q CB 1.267 30.021 28.738 0.027 0.000 1.237 74 Q HN 0.829 nan 8.270 nan 0.000 0.434 75 S N 2.947 118.613 115.700 -0.057 0.000 2.592 75 S HA 0.147 4.622 4.470 0.008 0.000 0.271 75 S C 0.414 174.991 174.600 -0.038 0.000 1.326 75 S CA -0.393 57.700 58.200 -0.178 0.000 1.024 75 S CB 0.388 63.502 63.200 -0.144 0.000 0.921 75 S HN 0.623 nan 8.310 nan 0.000 0.527 76 Y N 1.587 121.870 120.300 -0.028 0.000 2.206 76 Y HA 0.194 4.748 4.550 0.006 0.000 0.292 76 Y C 1.742 177.418 175.900 -0.373 0.000 1.123 76 Y CA -0.230 57.831 58.100 -0.065 0.000 1.142 76 Y CB -1.246 37.213 38.460 -0.002 0.000 1.006 76 Y HN 0.539 nan 8.280 nan 0.000 0.518 77 S N 1.090 116.721 115.700 -0.113 0.000 2.549 77 S HA 0.136 4.611 4.470 0.008 0.000 0.283 77 S C 0.429 174.841 174.600 -0.313 0.000 1.320 77 S CA -0.367 57.732 58.200 -0.170 0.000 1.058 77 S CB 0.182 63.346 63.200 -0.060 0.000 0.882 77 S HN 0.386 nan 8.310 nan 0.000 0.498 78 T N 2.416 116.824 114.554 -0.244 0.000 2.738 78 T HA 0.389 4.743 4.350 0.008 0.000 0.293 78 T C 0.046 174.720 174.700 -0.042 0.000 0.913 78 T CA -0.449 61.575 62.100 -0.128 0.000 1.103 78 T CB -0.317 68.558 68.868 0.012 0.000 0.880 78 T HN 0.434 nan 8.240 nan 0.000 0.526 79 M N 2.601 122.192 119.600 -0.015 0.000 2.409 79 M HA 0.321 4.805 4.480 0.008 0.000 0.329 79 M C 0.782 177.110 176.300 0.047 0.000 1.180 79 M CA -0.736 54.577 55.300 0.021 0.000 1.053 79 M CB 1.755 34.374 32.600 0.031 0.000 1.586 79 M HN 0.612 nan 8.290 nan 0.000 0.461 80 S N 3.093 118.831 115.700 0.062 0.000 2.455 80 S HA 0.487 4.961 4.470 0.008 0.000 0.278 80 S C -0.472 174.156 174.600 0.048 0.000 1.216 80 S CA -0.661 57.590 58.200 0.085 0.000 1.055 80 S CB -0.363 62.914 63.200 0.129 0.000 0.939 80 S HN 0.545 nan 8.310 nan 0.000 0.494 81 I N 2.079 122.657 120.570 0.013 0.000 3.264 81 I HA 0.819 4.994 4.170 0.008 0.000 0.309 81 I C -0.983 175.086 176.117 -0.081 0.000 1.099 81 I CA -0.822 60.424 61.300 -0.090 0.000 0.989 81 I CB 2.470 40.466 38.000 -0.007 0.000 1.250 81 I HN 0.351 nan 8.210 nan 0.000 0.478 82 T N 0.795 115.288 114.554 -0.102 0.000 3.237 82 T HA 0.284 4.639 4.350 0.008 0.000 0.319 82 T C -1.405 173.307 174.700 0.021 0.000 1.037 82 T CA -0.494 61.596 62.100 -0.016 0.000 1.048 82 T CB 1.191 70.059 68.868 0.000 0.000 1.081 82 T HN 0.512 nan 8.240 nan 0.000 0.455 83 D N 2.231 122.650 120.400 0.031 0.000 2.347 83 D HA 0.310 4.955 4.640 0.008 0.000 0.235 83 D C -0.249 176.104 176.300 0.088 0.000 1.149 83 D CA -0.104 53.916 54.000 0.032 0.000 0.850 83 D CB 0.960 41.786 40.800 0.043 0.000 1.061 83 D HN 0.524 nan 8.370 nan 0.000 0.487 84 c N 3.215 121.869 118.600 0.090 0.000 2.330 84 c HA 0.536 5.111 4.570 0.008 0.000 0.344 84 c C 0.711 174.922 174.090 0.202 0.000 1.273 84 c CA -0.705 55.711 56.329 0.145 0.000 1.879 84 c CB 0.058 42.596 42.510 0.046 0.000 2.376 84 c HN 0.542 nan 8.230 nan 0.000 0.534 85 R N 2.096 122.783 120.500 0.313 0.000 2.510 85 R HA 0.237 4.582 4.340 0.008 0.000 0.294 85 R C -0.378 176.045 176.300 0.206 0.000 1.056 85 R CA -0.263 55.989 56.100 0.254 0.000 0.918 85 R CB 0.811 31.191 30.300 0.134 0.000 1.187 85 R HN 0.878 nan 8.270 nan 0.000 0.437 86 E N 1.888 122.134 120.200 0.077 0.000 2.604 86 E HA -0.082 4.273 4.350 0.008 0.000 0.267 86 E C -0.320 176.197 176.600 -0.139 0.000 0.970 86 E CA 0.989 57.216 56.400 -0.289 0.000 0.956 86 E CB 0.636 30.210 29.700 -0.211 0.000 0.939 86 E HN 0.642 nan 8.360 nan 0.000 0.465 87 T N 0.109 114.556 114.554 -0.178 0.000 2.912 87 T HA 0.377 4.732 4.350 0.008 0.000 0.280 87 T C 1.291 175.948 174.700 -0.071 0.000 0.989 87 T CA -0.394 61.657 62.100 -0.082 0.000 0.995 87 T CB 1.665 70.496 68.868 -0.062 0.000 1.077 87 T HN 0.441 nan 8.240 nan 0.000 0.531 88 G N 0.254 109.031 108.800 -0.038 0.000 2.462 88 G HA2 -0.107 3.858 3.960 0.008 0.000 0.220 88 G HA3 -0.107 3.858 3.960 0.008 0.000 0.220 88 G C 1.162 176.042 174.900 -0.033 0.000 1.121 88 G CA 0.397 45.480 45.100 -0.029 0.000 0.758 88 G HN 0.690 nan 8.290 nan 0.000 0.559 89 S N 0.020 115.696 115.700 -0.040 0.000 2.677 89 S HA 0.290 4.764 4.470 0.008 0.000 0.246 89 S C 0.876 175.444 174.600 -0.052 0.000 1.005 89 S CA -0.244 57.933 58.200 -0.037 0.000 1.062 89 S CB 0.227 63.409 63.200 -0.029 0.000 0.778 89 S HN 0.167 nan 8.310 nan 0.000 0.461 90 S N 2.274 117.934 115.700 -0.068 0.000 3.334 90 S HA 0.243 4.718 4.470 0.008 0.000 0.188 90 S C -0.021 174.562 174.600 -0.028 0.000 1.404 90 S CA -0.565 57.585 58.200 -0.083 0.000 1.040 90 S CB -0.279 62.819 63.200 -0.170 0.000 1.352 90 S HN 0.403 nan 8.310 nan 0.000 0.501 91 K N 3.061 123.452 120.400 -0.015 0.000 2.231 91 K HA 0.142 4.467 4.320 0.008 0.000 0.275 91 K C -0.445 176.169 176.600 0.023 0.000 1.105 91 K CA -0.611 55.684 56.287 0.013 0.000 0.931 91 K CB 0.178 32.677 32.500 -0.002 0.000 1.296 91 K HN 0.519 nan 8.250 nan 0.000 0.446 92 Y N 6.214 126.501 120.300 -0.022 0.000 2.811 92 Y HA -0.042 4.513 4.550 0.008 0.000 0.334 92 Y C -1.173 174.724 175.900 -0.005 0.000 1.247 92 Y CA -1.035 57.060 58.100 -0.010 0.000 1.526 92 Y CB 0.714 39.173 38.460 -0.001 0.000 1.284 92 Y HN 0.639 nan 8.280 nan 0.000 0.586 93 P HA -0.171 nan 4.420 nan 0.000 0.223 93 P C -0.648 176.380 177.300 -0.454 0.000 1.144 93 P CA 1.015 63.318 63.100 -1.329 0.000 0.783 93 P CB 0.140 31.346 31.700 -0.825 0.000 0.771 94 N N 0.705 119.268 118.700 -0.229 0.000 2.415 94 N HA 0.105 4.850 4.740 0.008 0.000 0.250 94 N C -0.285 175.204 175.510 -0.035 0.000 1.127 94 N CA 0.080 53.071 53.050 -0.098 0.000 0.945 94 N CB 0.231 38.672 38.487 -0.076 0.000 1.196 94 N HN 0.132 nan 8.380 nan 0.000 0.499 95 c N 1.575 120.181 118.600 0.010 0.000 2.358 95 c HA 0.865 5.440 4.570 0.008 0.000 0.342 95 c C 0.613 174.666 174.090 -0.062 0.000 1.234 95 c CA -0.727 55.604 56.329 0.003 0.000 1.969 95 c CB 0.397 43.004 42.510 0.163 0.000 2.346 95 c HN 0.710 nan 8.230 nan 0.000 0.525 96 A N 2.371 125.021 122.820 -0.284 0.000 2.486 96 A HA 0.869 5.193 4.320 0.008 0.000 0.300 96 A C -1.785 175.492 177.584 -0.510 0.000 1.048 96 A CA -0.383 51.525 52.037 -0.215 0.000 0.696 96 A CB 0.895 19.832 19.000 -0.106 0.000 1.278 96 A HN 0.782 nan 8.150 nan 0.000 0.405 97 Y N 0.302 120.627 120.300 0.041 0.000 2.545 97 Y HA 0.601 5.156 4.550 0.009 0.000 0.348 97 Y C 0.139 176.070 175.900 0.052 0.000 1.002 97 Y CA -0.700 57.430 58.100 0.051 0.000 1.039 97 Y CB 2.368 40.867 38.460 0.066 0.000 1.271 97 Y HN 0.681 nan 8.280 nan 0.000 0.467 98 K N 1.464 121.981 120.400 0.195 0.000 2.240 98 K HA 0.474 4.798 4.320 0.008 0.000 0.271 98 K C -1.100 175.592 176.600 0.152 0.000 1.018 98 K CA -0.347 56.019 56.287 0.132 0.000 0.874 98 K CB 0.818 33.368 32.500 0.083 0.000 1.098 98 K HN 0.722 nan 8.250 nan 0.000 0.458 99 T N 2.873 117.506 114.554 0.132 0.000 2.771 99 T HA 0.219 4.574 4.350 0.008 0.000 0.291 99 T C -0.599 174.144 174.700 0.071 0.000 0.954 99 T CA -0.193 61.979 62.100 0.120 0.000 1.045 99 T CB 1.328 70.272 68.868 0.126 0.000 0.917 99 T HN 0.481 nan 8.240 nan 0.000 0.484 100 T N 4.387 118.977 114.554 0.061 0.000 2.881 100 T HA 0.332 4.686 4.350 0.008 0.000 0.291 100 T C -0.530 174.182 174.700 0.020 0.000 0.990 100 T CA -0.681 61.442 62.100 0.038 0.000 0.976 100 T CB 1.625 70.520 68.868 0.045 0.000 0.970 100 T HN 0.364 nan 8.240 nan 0.000 0.438 101 Q N 1.592 121.392 119.800 0.001 0.000 2.227 101 Q HA 0.838 5.182 4.340 0.008 0.000 0.245 101 Q C -0.788 175.220 176.000 0.015 0.000 0.926 101 Q CA -0.441 55.358 55.803 -0.007 0.000 0.895 101 Q CB 1.933 30.652 28.738 -0.032 0.000 1.230 101 Q HN 0.913 nan 8.270 nan 0.000 0.450 102 A N 2.450 125.286 122.820 0.025 0.000 2.569 102 A HA 0.474 4.798 4.320 0.008 0.000 0.292 102 A C -1.601 176.012 177.584 0.048 0.000 1.032 102 A CA -0.765 51.294 52.037 0.037 0.000 0.669 102 A CB 0.961 19.987 19.000 0.043 0.000 1.290 102 A HN 0.695 nan 8.150 nan 0.000 0.422 103 N N 0.672 119.404 118.700 0.053 0.000 2.446 103 N HA 0.661 5.405 4.740 0.008 0.000 0.265 103 N C -0.753 174.806 175.510 0.082 0.000 0.975 103 N CA -0.096 52.990 53.050 0.060 0.000 0.928 103 N CB 1.307 39.824 38.487 0.050 0.000 1.160 103 N HN 0.598 nan 8.380 nan 0.000 0.495 104 K N 0.202 120.660 120.400 0.098 0.000 2.522 104 K HA 0.358 4.683 4.320 0.008 0.000 0.275 104 K C -1.042 175.657 176.600 0.165 0.000 1.006 104 K CA -0.792 55.585 56.287 0.149 0.000 0.890 104 K CB 1.743 34.325 32.500 0.136 0.000 1.475 104 K HN 0.480 nan 8.250 nan 0.000 0.441 105 H N 0.947 120.044 119.070 0.046 0.000 2.629 105 H HA 0.235 4.797 4.556 0.010 0.000 0.357 105 H C -0.295 175.043 175.328 0.016 0.000 1.121 105 H CA -0.082 55.987 56.048 0.035 0.000 1.406 105 H CB 0.704 30.485 29.762 0.032 0.000 1.456 105 H HN 0.343 nan 8.280 nan 0.000 0.579 106 I N 0.738 121.361 120.570 0.088 0.000 2.439 106 I HA 0.351 4.526 4.170 0.008 0.000 0.285 106 I C -0.520 175.506 176.117 -0.151 0.000 1.021 106 I CA -0.607 60.675 61.300 -0.031 0.000 1.091 106 I CB 0.935 38.981 38.000 0.077 0.000 1.242 106 I HN 0.291 nan 8.210 nan 0.000 0.439 107 I N 6.865 127.275 120.570 -0.268 0.000 2.428 107 I HA 0.703 4.878 4.170 0.008 0.000 0.289 107 I C 0.233 176.105 176.117 -0.409 0.000 1.019 107 I CA -0.963 60.188 61.300 -0.250 0.000 1.351 107 I CB 1.338 39.220 38.000 -0.196 0.000 1.412 107 I HN 0.639 nan 8.210 nan 0.000 0.513 108 V N 1.998 121.748 119.914 -0.273 0.000 3.188 108 V HA 0.941 5.066 4.120 0.008 0.000 0.305 108 V C -0.514 175.470 176.094 -0.183 0.000 1.232 108 V CA -0.847 61.273 62.300 -0.300 0.000 1.043 108 V CB 1.622 33.280 31.823 -0.275 0.000 1.068 108 V HN 0.892 nan 8.190 nan 0.000 0.439 109 A N 0.876 123.596 122.820 -0.166 0.000 2.303 109 A HA 0.868 5.192 4.320 0.008 0.000 0.317 109 A C -0.173 177.274 177.584 -0.229 0.000 1.149 109 A CA -0.347 51.636 52.037 -0.090 0.000 0.822 109 A CB 0.878 19.892 19.000 0.023 0.000 1.131 109 A HN 1.381 nan 8.150 nan 0.000 0.493 110 c N 0.548 118.990 118.600 -0.263 0.000 2.561 110 c HA 0.830 5.405 4.570 0.008 0.000 0.319 110 c C -0.067 173.808 174.090 -0.358 0.000 1.198 110 c CA -0.533 55.446 56.329 -0.584 0.000 1.665 110 c CB 1.124 42.822 42.510 -1.352 0.000 2.258 110 c HN 0.945 nan 8.230 nan 0.000 0.493 111 E N 0.491 120.551 120.200 -0.234 0.000 2.304 111 E HA 0.531 4.885 4.350 0.008 0.000 0.277 111 E C 0.094 176.774 176.600 0.133 0.000 0.898 111 E CA 0.389 56.815 56.400 0.043 0.000 0.764 111 E CB 2.069 31.771 29.700 0.004 0.000 1.216 111 E HN 1.253 nan 8.360 nan 0.000 0.419 112 G N 3.297 112.227 108.800 0.217 0.000 2.568 112 G HA2 -0.208 3.757 3.960 0.008 0.000 0.222 112 G HA3 -0.208 3.757 3.960 0.008 0.000 0.222 112 G C -0.749 174.251 174.900 0.166 0.000 1.321 112 G CA -0.402 44.783 45.100 0.142 0.000 0.893 112 G HN 0.540 nan 8.290 nan 0.000 0.569 113 N N 1.224 119.971 118.700 0.077 0.000 2.839 113 N HA 0.318 5.062 4.740 0.008 0.000 0.258 113 N C -2.540 172.985 175.510 0.025 0.000 1.150 113 N CA -0.423 52.650 53.050 0.038 0.000 0.957 113 N CB 1.844 40.310 38.487 -0.036 0.000 1.560 113 N HN 0.817 nan 8.380 nan 0.000 0.588 114 P HA -0.067 nan 4.420 nan 0.000 0.258 114 P C -0.523 176.829 177.300 0.088 0.000 1.172 114 P CA 0.143 63.266 63.100 0.039 0.000 0.762 114 P CB 0.290 32.000 31.700 0.018 0.000 0.764 115 Y N 4.462 124.707 120.300 -0.092 0.000 2.517 115 Y HA 0.145 4.697 4.550 0.003 0.000 0.341 115 Y C 0.710 176.512 175.900 -0.162 0.000 1.247 115 Y CA -0.952 57.066 58.100 -0.136 0.000 1.774 115 Y CB -0.764 37.587 38.460 -0.180 0.000 1.641 115 Y HN 0.199 nan 8.280 nan 0.000 0.457 116 V N 3.228 123.060 119.914 -0.137 0.000 2.973 116 V HA 0.691 4.815 4.120 0.008 0.000 0.314 116 V C -2.513 173.360 176.094 -0.369 0.000 1.066 116 V CA -2.684 59.487 62.300 -0.215 0.000 1.021 116 V CB 1.548 33.302 31.823 -0.116 0.000 1.076 116 V HN 0.393 nan 8.190 nan 0.000 0.462 117 P HA 0.352 nan 4.420 nan 0.000 0.288 117 P C -0.085 176.765 177.300 -0.750 0.000 1.267 117 P CA -0.175 62.529 63.100 -0.660 0.000 0.815 117 P CB 1.747 32.959 31.700 -0.813 0.000 0.989 118 V N -0.845 118.737 119.914 -0.553 0.000 3.199 118 V HA 0.461 4.586 4.120 0.008 0.000 0.331 118 V C -0.448 175.666 176.094 0.034 0.000 1.446 118 V CA -0.169 61.977 62.300 -0.256 0.000 1.120 118 V CB -1.223 30.542 31.823 -0.096 0.000 1.051 118 V HN 0.786 nan 8.190 nan 0.000 0.495 119 H N -0.238 118.732 119.070 -0.167 0.000 3.069 119 H HA 0.403 4.964 4.556 0.008 0.000 0.294 119 H C -2.139 173.211 175.328 0.038 0.000 1.144 119 H CA -0.666 55.431 56.048 0.082 0.000 1.579 119 H CB 0.939 30.722 29.762 0.035 0.000 2.174 119 H HN 0.205 nan 8.280 nan 0.000 0.456 120 F N 4.743 124.326 119.950 -0.612 0.000 2.445 120 F HA 0.249 4.779 4.527 0.006 0.000 0.359 120 F C 0.502 175.821 175.800 -0.801 0.000 1.101 120 F CA 0.187 57.833 58.000 -0.590 0.000 1.177 120 F CB 0.866 39.434 39.000 -0.720 0.000 1.110 120 F HN 0.805 nan 8.300 nan 0.000 0.522 121 D N 3.528 123.360 120.400 -0.946 0.000 2.468 121 D HA 0.444 5.088 4.640 0.008 0.000 0.243 121 D C -0.460 175.606 176.300 -0.390 0.000 0.994 121 D CA 1.083 54.763 54.000 -0.534 0.000 0.932 121 D CB 0.498 41.120 40.800 -0.297 0.000 1.078 121 D HN 0.635 nan 8.370 nan 0.000 0.473 122 A N -1.123 121.338 122.820 -0.598 0.000 2.544 122 A HA 0.595 4.920 4.320 0.008 0.000 0.291 122 A C -1.345 176.105 177.584 -0.222 0.000 1.055 122 A CA -0.544 51.342 52.037 -0.252 0.000 0.651 122 A CB 0.866 19.809 19.000 -0.094 0.000 1.296 122 A HN 0.079 nan 8.150 nan 0.000 0.431 123 S N -0.654 115.053 115.700 0.012 0.000 2.568 123 S HA 0.916 5.391 4.470 0.008 0.000 0.302 123 S C -0.111 174.516 174.600 0.046 0.000 1.082 123 S CA -0.122 58.121 58.200 0.071 0.000 1.009 123 S CB 1.477 64.783 63.200 0.177 0.000 1.069 123 S HN 2.100 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.949 119.914 0.059 0.000 2.409 124 V HA 0.000 4.125 4.120 0.008 0.000 0.244 124 V CA 0.000 62.303 62.300 0.006 0.000 1.235 124 V CB 0.000 31.788 31.823 -0.057 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556