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 2g4x_1_A 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 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.506 32.500 0.009 0.000 1.064 2 E N 2.085 122.290 120.200 0.008 0.000 2.376 2 E HA 0.039 4.390 4.350 0.000 0.000 0.266 2 E C -0.306 176.300 176.600 0.011 0.000 1.009 2 E CA -0.069 56.337 56.400 0.009 0.000 0.902 2 E CB 0.729 30.434 29.700 0.008 0.000 0.972 2 E HN 0.554 nan 8.360 nan 0.000 0.439 3 T N 1.492 116.052 114.554 0.010 0.000 2.903 3 T HA 0.150 4.500 4.350 0.000 0.000 0.314 3 T C 1.249 175.953 174.700 0.007 0.000 1.078 3 T CA -0.091 62.013 62.100 0.007 0.000 1.114 3 T CB 1.432 70.302 68.868 0.005 0.000 0.987 3 T HN 0.531 nan 8.240 nan 0.000 0.548 4 A N 2.520 125.335 122.820 -0.008 0.000 1.892 4 A HA 0.082 4.402 4.320 0.000 0.000 0.218 4 A C 2.728 180.311 177.584 -0.002 0.000 1.188 4 A CA 2.179 54.198 52.037 -0.029 0.000 0.631 4 A CB -1.601 17.348 19.000 -0.085 0.000 0.822 4 A HN 1.356 nan 8.150 nan 0.000 0.447 5 A N -0.340 122.474 122.820 -0.010 0.000 1.902 5 A HA 0.150 4.470 4.320 0.000 0.000 0.217 5 A C 2.520 180.158 177.584 0.091 0.000 1.181 5 A CA 2.215 54.262 52.037 0.017 0.000 0.623 5 A CB -1.039 17.947 19.000 -0.023 0.000 0.818 5 A HN 1.126 nan 8.150 nan 0.000 0.443 6 A N -0.300 122.554 122.820 0.057 0.000 1.902 6 A HA -0.161 4.159 4.320 0.000 0.000 0.217 6 A C 2.131 179.748 177.584 0.055 0.000 1.181 6 A CA 1.999 54.069 52.037 0.055 0.000 0.623 6 A CB -0.443 18.575 19.000 0.029 0.000 0.818 6 A HN 0.566 nan 8.150 nan 0.000 0.443 7 K N -1.483 118.948 120.400 0.051 0.000 2.057 7 K HA -0.162 4.158 4.320 0.000 0.000 0.207 7 K C 1.791 178.411 176.600 0.033 0.000 1.049 7 K CA 1.601 57.905 56.287 0.027 0.000 0.931 7 K CB -0.347 32.172 32.500 0.031 0.000 0.714 7 K HN 0.388 nan 8.250 nan 0.000 0.440 8 F N 2.336 122.291 119.950 0.009 0.000 2.095 8 F HA -0.207 4.320 4.527 0.000 0.000 0.298 8 F C 1.753 177.596 175.800 0.071 0.000 1.104 8 F CA 1.991 60.049 58.000 0.096 0.000 1.232 8 F CB -0.114 38.930 39.000 0.073 0.000 0.987 8 F HN 0.148 nan 8.300 nan 0.000 0.475 9 E N -0.085 120.239 120.200 0.207 0.000 2.051 9 E HA -0.268 4.082 4.350 0.000 0.000 0.192 9 E C 2.344 178.928 176.600 -0.027 0.000 0.991 9 E CA 1.368 57.833 56.400 0.108 0.000 0.799 9 E CB -0.395 29.385 29.700 0.134 0.000 0.748 9 E HN 0.393 nan 8.360 nan 0.000 0.449 10 R N 1.024 121.500 120.500 -0.040 0.000 2.083 10 R HA -0.208 4.132 4.340 0.000 0.000 0.237 10 R C 2.223 178.444 176.300 -0.133 0.000 1.137 10 R CA 1.808 57.873 56.100 -0.058 0.000 0.951 10 R CB 0.007 30.279 30.300 -0.047 0.000 0.851 10 R HN 0.235 nan 8.270 nan 0.000 0.434 11 Q N -1.627 117.964 119.800 -0.348 0.000 2.187 11 Q HA -0.113 4.227 4.340 0.000 0.000 0.199 11 Q C 0.993 176.363 176.000 -1.051 0.000 0.957 11 Q CA 1.406 56.786 55.803 -0.704 0.000 0.857 11 Q CB 0.318 28.483 28.738 -0.956 0.000 0.929 11 Q HN 0.659 nan 8.270 nan 0.000 0.453 12 H N -2.085 116.660 119.070 -0.542 0.000 3.170 12 H HA 0.226 4.782 4.556 -0.000 0.000 0.264 12 H C -0.197 174.958 175.328 -0.289 0.000 1.113 12 H CA -0.377 55.269 56.048 -0.669 0.000 1.194 12 H CB 0.830 29.957 29.762 -1.058 0.000 1.553 12 H HN 0.001 nan 8.280 nan 0.000 0.538 13 M N 1.345 120.936 119.600 -0.014 0.000 2.180 13 M HA 0.227 4.707 4.480 0.000 0.000 0.350 13 M C -0.835 175.548 176.300 0.138 0.000 1.125 13 M CA -0.329 55.022 55.300 0.085 0.000 1.031 13 M CB 1.200 33.858 32.600 0.096 0.000 1.623 13 M HN 0.066 nan 8.290 nan 0.000 0.451 14 D N 1.291 121.755 120.400 0.106 0.000 2.429 14 D HA 0.304 4.944 4.640 0.000 0.000 0.255 14 D C -0.052 176.344 176.300 0.161 0.000 1.257 14 D CA -0.042 54.024 54.000 0.111 0.000 0.890 14 D CB 0.810 41.683 40.800 0.122 0.000 1.267 14 D HN 0.426 nan 8.370 nan 0.000 0.521 15 S N -0.046 115.723 115.700 0.115 0.000 2.607 15 S HA -0.061 4.409 4.470 0.000 0.000 0.224 15 S C 1.705 176.361 174.600 0.093 0.000 0.969 15 S CA 0.518 58.783 58.200 0.108 0.000 0.927 15 S CB 0.098 63.346 63.200 0.080 0.000 0.772 15 S HN 0.514 nan 8.310 nan 0.000 0.533 16 S N 1.062 116.816 115.700 0.091 0.000 2.535 16 S HA 0.088 4.558 4.470 0.000 0.000 0.214 16 S C 0.723 175.349 174.600 0.045 0.000 0.980 16 S CA -0.121 58.112 58.200 0.054 0.000 0.907 16 S CB -0.149 63.072 63.200 0.035 0.000 0.790 16 S HN 0.455 nan 8.310 nan 0.000 0.510 17 T N -0.611 113.983 114.554 0.066 0.000 2.876 17 T HA 0.560 4.910 4.350 0.000 0.000 0.289 17 T C 0.840 175.497 174.700 -0.071 0.000 1.014 17 T CA -0.094 61.990 62.100 -0.025 0.000 0.986 17 T CB 1.755 70.581 68.868 -0.069 0.000 1.021 17 T HN 0.117 nan 8.240 nan 0.000 0.458 18 S N 0.955 116.586 115.700 -0.115 0.000 2.453 18 S HA 0.435 4.905 4.470 0.000 0.000 0.231 18 S C 0.893 175.325 174.600 -0.280 0.000 1.005 18 S CA 0.137 58.269 58.200 -0.113 0.000 0.949 18 S CB -0.449 62.707 63.200 -0.074 0.000 0.774 18 S HN 1.652 nan 8.310 nan 0.000 0.510 19 A N -0.050 122.445 122.820 -0.542 0.000 2.590 19 A HA 0.716 5.036 4.320 0.000 0.000 0.294 19 A C -0.460 176.674 177.584 -0.750 0.000 1.046 19 A CA -0.549 51.083 52.037 -0.676 0.000 0.684 19 A CB 0.012 18.838 19.000 -0.291 0.000 1.279 19 A HN 1.159 nan 8.150 nan 0.000 0.415 20 A N 0.977 123.323 122.820 -0.789 0.000 2.573 20 A HA 0.458 4.778 4.320 0.000 0.000 0.250 20 A C 0.528 177.897 177.584 -0.359 0.000 1.049 20 A CA 1.051 52.612 52.037 -0.793 0.000 0.767 20 A CB -0.556 18.098 19.000 -0.576 0.000 0.965 20 A HN 1.484 nan 8.150 nan 0.000 0.514 21 S N 2.611 118.182 115.700 -0.215 0.000 2.468 21 S HA 0.540 5.010 4.470 0.000 0.000 0.190 21 S C -0.040 174.593 174.600 0.056 0.000 1.445 21 S CA 0.332 58.504 58.200 -0.047 0.000 1.084 21 S CB -0.536 62.667 63.200 0.006 0.000 1.175 21 S HN 2.350 nan 8.310 nan 0.000 0.484 22 S N 1.407 117.119 115.700 0.019 0.000 4.030 22 S HA -0.171 4.299 4.470 0.000 0.000 0.666 22 S C 1.094 175.739 174.600 0.077 0.000 1.179 22 S CA 0.069 58.294 58.200 0.042 0.000 1.312 22 S CB -1.507 61.718 63.200 0.042 0.000 0.373 22 S HN 1.251 nan 8.310 nan 0.000 1.163 23 S N 1.011 116.748 115.700 0.062 0.000 2.469 23 S HA -0.083 4.387 4.470 0.000 0.000 0.238 23 S C 1.030 175.690 174.600 0.100 0.000 0.998 23 S CA 1.427 59.673 58.200 0.077 0.000 0.957 23 S CB -1.079 62.153 63.200 0.055 0.000 0.764 23 S HN 0.822 nan 8.310 nan 0.000 0.514 24 N N -0.341 118.413 118.700 0.089 0.000 2.280 24 N HA 0.199 4.939 4.740 0.000 0.000 0.192 24 N C 0.940 176.488 175.510 0.064 0.000 1.109 24 N CA 0.098 53.191 53.050 0.072 0.000 0.855 24 N CB -0.185 38.324 38.487 0.037 0.000 0.974 24 N HN 0.473 nan 8.380 nan 0.000 0.482 25 Y N 1.074 121.366 120.300 -0.012 0.000 2.069 25 Y HA -0.405 4.145 4.550 -0.000 0.000 0.278 25 Y C 2.089 177.951 175.900 -0.064 0.000 1.175 25 Y CA 1.610 59.682 58.100 -0.046 0.000 1.134 25 Y CB -0.451 37.988 38.460 -0.036 0.000 0.965 25 Y HN 0.116 nan 8.280 nan 0.000 0.498 26 c N 0.763 119.393 118.600 0.050 0.000 2.429 26 c HA -0.178 4.392 4.570 0.000 0.000 0.277 26 c C 2.517 176.514 174.090 -0.154 0.000 1.262 26 c CA 1.280 57.584 56.329 -0.042 0.000 1.733 26 c CB -1.400 41.206 42.510 0.159 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 0.659 119.366 118.700 0.011 0.000 2.069 27 N HA -0.169 4.571 4.740 0.000 0.000 0.191 27 N C 1.860 177.325 175.510 -0.075 0.000 1.031 27 N CA 1.162 54.247 53.050 0.058 0.000 0.852 27 N CB -0.727 37.814 38.487 0.091 0.000 1.018 27 N HN 0.611 nan 8.380 nan 0.000 0.423 28 Q N 0.140 119.848 119.800 -0.153 0.000 2.020 28 Q HA -0.076 4.264 4.340 0.000 0.000 0.202 28 Q C 1.674 177.496 176.000 -0.297 0.000 0.982 28 Q CA 1.139 56.820 55.803 -0.203 0.000 0.838 28 Q CB -0.035 28.574 28.738 -0.214 0.000 0.899 28 Q HN 0.261 nan 8.270 nan 0.000 0.423 29 M N -0.277 119.021 119.600 -0.503 0.000 2.200 29 M HA -0.069 4.411 4.480 0.000 0.000 0.265 29 M C 2.116 178.222 176.300 -0.323 0.000 1.066 29 M CA 0.922 55.846 55.300 -0.626 0.000 1.127 29 M CB -0.684 31.137 32.600 -1.298 0.000 1.379 29 M HN 0.237 nan 8.290 nan 0.000 0.420 30 M N -0.260 119.181 119.600 -0.264 0.000 2.175 30 M HA -0.162 4.318 4.480 0.000 0.000 0.264 30 M C 2.053 178.296 176.300 -0.095 0.000 1.063 30 M CA 1.437 56.622 55.300 -0.191 0.000 1.119 30 M CB -1.262 31.019 32.600 -0.531 0.000 1.377 30 M HN 0.159 nan 8.290 nan 0.000 0.415 31 K N 0.773 121.123 120.400 -0.083 0.000 2.031 31 K HA -0.075 4.245 4.320 0.000 0.000 0.205 31 K C 2.111 178.681 176.600 -0.051 0.000 1.049 31 K CA 1.784 58.051 56.287 -0.034 0.000 0.939 31 K CB -0.079 32.407 32.500 -0.024 0.000 0.717 31 K HN 0.318 nan 8.250 nan 0.000 0.438 32 S N -0.140 115.505 115.700 -0.093 0.000 2.428 32 S HA -0.007 4.463 4.470 0.000 0.000 0.230 32 S C 1.567 176.125 174.600 -0.069 0.000 1.014 32 S CA 0.269 58.417 58.200 -0.087 0.000 0.957 32 S CB -0.144 62.983 63.200 -0.122 0.000 0.784 32 S HN 0.179 nan 8.310 nan 0.000 0.499 33 R N 1.769 122.231 120.500 -0.063 0.000 2.320 33 R HA 0.248 4.588 4.340 0.000 0.000 0.211 33 R C -0.137 176.149 176.300 -0.023 0.000 0.931 33 R CA 0.025 56.110 56.100 -0.025 0.000 1.071 33 R CB -1.196 29.130 30.300 0.043 0.000 1.025 33 R HN 0.449 nan 8.270 nan 0.000 0.495 34 N N 0.504 119.191 118.700 -0.021 0.000 2.783 34 N HA -0.168 4.572 4.740 0.000 0.000 0.247 34 N C 0.045 175.552 175.510 -0.004 0.000 1.089 34 N CA 0.522 53.568 53.050 -0.007 0.000 0.690 34 N CB -1.501 36.981 38.487 -0.008 0.000 0.991 34 N HN 0.287 nan 8.380 nan 0.000 0.552 35 L N -0.422 120.797 121.223 -0.008 0.000 2.653 35 L HA 0.148 4.488 4.340 0.000 0.000 0.231 35 L C 1.418 178.318 176.870 0.051 0.000 1.153 35 L CA 0.888 55.723 54.840 -0.009 0.000 0.933 35 L CB 0.113 42.137 42.059 -0.057 0.000 1.175 35 L HN 0.286 nan 8.230 nan 0.000 0.473 36 T N -6.332 108.275 114.554 0.088 0.000 3.337 36 T HA 0.189 4.539 4.350 0.000 0.000 0.299 36 T C 1.275 176.107 174.700 0.219 0.000 0.998 36 T CA -0.495 61.712 62.100 0.178 0.000 0.948 36 T CB 0.359 69.356 68.868 0.215 0.000 1.170 36 T HN -0.197 nan 8.240 nan 0.000 0.508 37 K N 2.126 122.602 120.400 0.127 0.000 2.007 37 K HA 0.108 4.428 4.320 0.000 0.000 0.206 37 K C 1.521 178.216 176.600 0.159 0.000 1.047 37 K CA 1.223 57.590 56.287 0.133 0.000 0.937 37 K CB -0.225 32.312 32.500 0.062 0.000 0.718 37 K HN 0.400 nan 8.250 nan 0.000 0.438 38 D N -0.605 119.788 120.400 -0.012 0.000 2.417 38 D HA 0.024 4.664 4.640 0.000 0.000 0.207 38 D C 0.081 175.944 176.300 -0.729 0.000 1.075 38 D CA 0.127 53.999 54.000 -0.214 0.000 0.851 38 D CB 1.104 41.826 40.800 -0.130 0.000 0.976 38 D HN -0.040 nan 8.370 nan 0.000 0.505 39 R N 0.198 120.404 120.500 -0.491 0.000 2.634 39 R HA 0.189 4.529 4.340 0.000 0.000 0.263 39 R C -1.689 174.573 176.300 -0.064 0.000 1.060 39 R CA -0.484 55.347 56.100 -0.448 0.000 0.898 39 R CB 1.099 31.246 30.300 -0.255 0.000 1.253 39 R HN -0.101 nan 8.270 nan 0.000 0.461 40 c N 3.199 121.838 118.600 0.066 0.000 2.555 40 c HA 0.253 4.823 4.570 0.000 0.000 0.385 40 c C 0.840 175.017 174.090 0.146 0.000 1.296 40 c CA -0.481 55.958 56.329 0.182 0.000 1.757 40 c CB -0.401 42.197 42.510 0.148 0.000 2.445 40 c HN 0.563 nan 8.230 nan 0.000 0.571 41 K N 4.369 124.877 120.400 0.179 0.000 2.447 41 K HA 0.053 4.373 4.320 0.000 0.000 0.281 41 K C -1.615 175.117 176.600 0.220 0.000 1.031 41 K CA -0.662 55.703 56.287 0.130 0.000 1.019 41 K CB 0.719 33.254 32.500 0.058 0.000 0.918 41 K HN 0.373 nan 8.250 nan 0.000 0.476 42 P HA -0.061 nan 4.420 nan 0.000 0.218 42 P C -0.667 176.744 177.300 0.186 0.000 1.152 42 P CA 0.439 63.616 63.100 0.129 0.000 0.826 42 P CB 0.432 32.169 31.700 0.062 0.000 0.790 43 V N -0.425 119.571 119.914 0.136 0.000 2.733 43 V HA 0.497 4.617 4.120 0.000 0.000 0.306 43 V C -0.883 175.227 176.094 0.026 0.000 1.084 43 V CA -0.553 61.807 62.300 0.101 0.000 0.905 43 V CB 1.951 33.819 31.823 0.074 0.000 1.010 43 V HN -0.070 nan 8.190 nan 0.000 0.424 44 N N 1.395 120.068 118.700 -0.045 0.000 2.371 44 N HA 0.564 5.304 4.740 0.000 0.000 0.280 44 N C -1.133 174.185 175.510 -0.320 0.000 1.084 44 N CA -0.268 52.653 53.050 -0.215 0.000 0.892 44 N CB 2.352 40.614 38.487 -0.374 0.000 1.653 44 N HN 0.616 nan 8.380 nan 0.000 0.480 45 T N 2.749 117.034 114.554 -0.448 0.000 2.794 45 T HA 0.491 4.841 4.350 0.000 0.000 0.280 45 T C -0.813 173.455 174.700 -0.720 0.000 0.987 45 T CA -0.117 61.644 62.100 -0.565 0.000 0.993 45 T CB 0.124 68.463 68.868 -0.883 0.000 0.939 45 T HN 0.240 nan 8.240 nan 0.000 0.449 46 F N 1.772 121.564 119.950 -0.263 0.000 2.420 46 F HA 0.505 5.032 4.527 -0.000 0.000 0.342 46 F C 0.182 175.715 175.800 -0.446 0.000 1.113 46 F CA -1.064 56.759 58.000 -0.295 0.000 1.059 46 F CB 1.182 40.093 39.000 -0.148 0.000 1.128 46 F HN 0.177 nan 8.300 nan 0.000 0.475 47 V N 3.588 123.384 119.914 -0.197 0.000 2.383 47 V HA 0.199 4.319 4.120 0.000 0.000 0.275 47 V C -0.045 175.928 176.094 -0.203 0.000 1.036 47 V CA -0.782 61.422 62.300 -0.159 0.000 0.889 47 V CB 0.692 32.543 31.823 0.047 0.000 0.985 47 V HN 0.642 nan 8.190 nan 0.000 0.459 48 H N 4.260 123.377 119.070 0.078 0.000 2.483 48 H HA 0.505 5.061 4.556 -0.000 0.000 0.224 48 H C -0.254 175.102 175.328 0.047 0.000 1.690 48 H CA -0.217 55.860 56.048 0.048 0.000 1.217 48 H CB 0.344 30.105 29.762 -0.001 0.000 1.619 48 H HN 0.652 nan 8.280 nan 0.000 0.528 49 E N 0.650 120.928 120.200 0.131 0.000 2.446 49 E HA 0.188 4.538 4.350 0.000 0.000 0.276 49 E C -0.086 176.570 176.600 0.093 0.000 0.969 49 E CA -0.796 55.667 56.400 0.104 0.000 0.800 49 E CB 1.904 31.660 29.700 0.094 0.000 1.341 49 E HN 0.359 nan 8.360 nan 0.000 0.460 50 S N 0.220 115.966 115.700 0.076 0.000 2.573 50 S HA -0.016 4.454 4.470 0.000 0.000 0.277 50 S C 1.229 175.875 174.600 0.077 0.000 1.346 50 S CA -0.456 57.785 58.200 0.068 0.000 1.034 50 S CB 0.497 63.729 63.200 0.053 0.000 0.879 50 S HN 0.553 nan 8.310 nan 0.000 0.528 51 L N 2.920 124.188 121.223 0.075 0.000 2.042 51 L HA -0.011 4.329 4.340 0.000 0.000 0.210 51 L C 2.608 179.513 176.870 0.058 0.000 1.076 51 L CA 2.492 57.381 54.840 0.082 0.000 0.749 51 L CB -1.605 40.498 42.059 0.074 0.000 0.893 51 L HN 0.965 nan 8.230 nan 0.000 0.432 52 A N -0.949 121.897 122.820 0.042 0.000 1.902 52 A HA -0.232 4.088 4.320 0.000 0.000 0.217 52 A C 1.994 179.593 177.584 0.025 0.000 1.181 52 A CA 1.894 53.947 52.037 0.026 0.000 0.623 52 A CB -0.861 18.154 19.000 0.025 0.000 0.818 52 A HN 0.528 nan 8.150 nan 0.000 0.443 53 D N -0.455 119.968 120.400 0.039 0.000 2.117 53 D HA -0.094 4.546 4.640 0.000 0.000 0.197 53 D C 2.017 178.339 176.300 0.037 0.000 0.987 53 D CA 1.362 55.386 54.000 0.040 0.000 0.829 53 D CB -0.279 40.553 40.800 0.054 0.000 0.961 53 D HN 0.227 nan 8.370 nan 0.000 0.460 54 V N 0.527 120.476 119.914 0.058 0.000 2.379 54 V HA -0.212 3.908 4.120 0.000 0.000 0.245 54 V C 2.378 178.466 176.094 -0.010 0.000 1.044 54 V CA 1.435 63.778 62.300 0.071 0.000 1.036 54 V CB -0.497 31.429 31.823 0.173 0.000 0.664 54 V HN 0.180 nan 8.190 nan 0.000 0.453 55 Q N 0.098 119.883 119.800 -0.024 0.000 2.135 55 Q HA -0.186 4.154 4.340 0.000 0.000 0.204 55 Q C 2.370 178.309 176.000 -0.102 0.000 0.981 55 Q CA 1.719 57.471 55.803 -0.085 0.000 0.856 55 Q CB -0.471 28.234 28.738 -0.055 0.000 0.902 55 Q HN 0.668 nan 8.270 nan 0.000 0.425 56 A N 0.369 123.151 122.820 -0.062 0.000 2.076 56 A HA -0.153 4.167 4.320 0.000 0.000 0.220 56 A C 2.243 179.756 177.584 -0.119 0.000 1.160 56 A CA 1.223 53.219 52.037 -0.068 0.000 0.653 56 A CB -0.570 18.415 19.000 -0.026 0.000 0.801 56 A HN 0.234 nan 8.150 nan 0.000 0.455 57 V N -0.999 118.841 119.914 -0.125 0.000 2.594 57 V HA -0.289 3.831 4.120 0.000 0.000 0.253 57 V C 2.328 178.279 176.094 -0.240 0.000 1.069 57 V CA 1.752 63.961 62.300 -0.152 0.000 1.082 57 V CB -1.071 30.701 31.823 -0.084 0.000 0.680 57 V HN 0.717 nan 8.190 nan 0.000 0.469 58 c N -0.377 118.018 118.600 -0.342 0.000 2.443 58 c HA -0.045 4.525 4.570 0.000 0.000 0.290 58 c C 2.500 176.147 174.090 -0.740 0.000 1.476 58 c CA 0.969 56.889 56.329 -0.682 0.000 1.772 58 c CB -1.401 40.799 42.510 -0.516 0.000 1.714 58 c HN 0.523 nan 8.230 nan 0.000 0.562 59 S N -0.656 114.823 115.700 -0.368 0.000 2.554 59 S HA 0.112 4.582 4.470 0.000 0.000 0.226 59 S C 1.021 175.551 174.600 -0.117 0.000 0.980 59 S CA -0.057 58.028 58.200 -0.192 0.000 0.939 59 S CB 0.163 63.307 63.200 -0.093 0.000 0.832 59 S HN 0.687 nan 8.310 nan 0.000 0.486 60 Q N 0.921 120.602 119.800 -0.199 0.000 3.060 60 Q HA 0.351 4.691 4.340 0.000 0.000 0.211 60 Q C -0.089 175.856 176.000 -0.093 0.000 1.164 60 Q CA -0.567 54.918 55.803 -0.530 0.000 0.373 60 Q CB 0.112 28.271 28.738 -0.964 0.000 5.666 60 Q HN -0.088 nan 8.270 nan 0.000 0.318 61 K N 1.855 122.177 120.400 -0.131 0.000 2.285 61 K HA 0.105 4.425 4.320 0.000 0.000 0.286 61 K C -0.861 175.727 176.600 -0.020 0.000 1.072 61 K CA -0.038 56.301 56.287 0.087 0.000 0.913 61 K CB 0.215 32.792 32.500 0.127 0.000 1.067 61 K HN 0.259 nan 8.250 nan 0.000 0.479 62 N N 3.567 122.214 118.700 -0.088 0.000 2.431 62 N HA 0.143 4.883 4.740 0.000 0.000 0.265 62 N C -0.984 174.367 175.510 -0.265 0.000 1.184 62 N CA -0.261 52.534 53.050 -0.426 0.000 0.943 62 N CB 0.399 38.703 38.487 -0.304 0.000 1.080 62 N HN 0.339 nan 8.380 nan 0.000 0.477 63 V N 0.688 120.413 119.914 -0.315 0.000 3.074 63 V HA 0.900 5.020 4.120 0.000 0.000 0.314 63 V C 0.193 176.178 176.094 -0.181 0.000 1.117 63 V CA -1.449 60.738 62.300 -0.189 0.000 1.014 63 V CB 1.010 32.747 31.823 -0.143 0.000 1.057 63 V HN 0.701 nan 8.190 nan 0.000 0.438 64 A N 0.885 123.632 122.820 -0.121 0.000 2.498 64 A HA 0.443 4.764 4.320 0.000 0.000 0.239 64 A C 0.530 178.055 177.584 -0.098 0.000 1.068 64 A CA 0.011 51.989 52.037 -0.098 0.000 0.766 64 A CB -0.410 18.549 19.000 -0.069 0.000 1.003 64 A HN 1.188 nan 8.150 nan 0.000 0.497 65 c N 2.581 121.129 118.600 -0.086 0.000 2.657 65 c HA 0.190 4.760 4.570 0.000 0.000 0.404 65 c C 2.007 176.061 174.090 -0.061 0.000 1.291 65 c CA -0.773 55.511 56.329 -0.075 0.000 2.218 65 c CB 0.260 42.733 42.510 -0.062 0.000 2.687 65 c HN 0.963 nan 8.230 nan 0.000 0.634 66 K N 2.250 122.615 120.400 -0.058 0.000 2.113 66 K HA -0.197 4.123 4.320 0.000 0.000 0.208 66 K C 1.459 178.035 176.600 -0.041 0.000 1.047 66 K CA 2.185 58.445 56.287 -0.045 0.000 0.928 66 K CB -0.665 31.810 32.500 -0.040 0.000 0.716 66 K HN 0.890 nan 8.250 nan 0.000 0.446 67 N N -0.625 118.047 118.700 -0.046 0.000 2.521 67 N HA -0.058 4.682 4.740 0.000 0.000 0.188 67 N C 1.072 176.561 175.510 -0.035 0.000 1.146 67 N CA 0.628 53.653 53.050 -0.042 0.000 0.893 67 N CB 0.289 38.745 38.487 -0.052 0.000 0.975 67 N HN 0.196 nan 8.380 nan 0.000 0.451 68 G N 0.133 108.911 108.800 -0.037 0.000 2.217 68 G HA2 -0.320 3.640 3.960 0.000 0.000 0.246 68 G HA3 -0.320 3.640 3.960 0.000 0.000 0.246 68 G C -0.042 174.840 174.900 -0.030 0.000 0.990 68 G CA -0.021 45.060 45.100 -0.032 0.000 0.627 68 G HN 0.477 nan 8.290 nan 0.000 0.522 69 Q N 0.298 120.081 119.800 -0.028 0.000 2.469 69 Q HA 0.372 4.712 4.340 0.000 0.000 0.279 69 Q C 1.535 177.514 176.000 -0.035 0.000 1.097 69 Q CA 1.267 57.058 55.803 -0.020 0.000 0.951 69 Q CB 0.362 29.093 28.738 -0.011 0.000 1.297 69 Q HN 0.604 nan 8.270 nan 0.000 0.465 70 T N -2.385 112.154 114.554 -0.026 0.000 3.182 70 T HA 0.084 4.434 4.350 0.000 0.000 0.277 70 T C 0.219 174.886 174.700 -0.055 0.000 1.013 70 T CA -0.375 61.695 62.100 -0.051 0.000 0.900 70 T CB 0.012 68.862 68.868 -0.031 0.000 1.098 70 T HN 0.633 nan 8.240 nan 0.000 0.543 71 N N 0.538 119.231 118.700 -0.010 0.000 2.389 71 N HA 0.205 4.945 4.740 0.000 0.000 0.260 71 N C -0.560 174.972 175.510 0.036 0.000 1.191 71 N CA -0.418 52.689 53.050 0.095 0.000 0.885 71 N CB -0.608 37.986 38.487 0.177 0.000 1.162 71 N HN 0.262 nan 8.380 nan 0.000 0.512 72 c N 0.648 119.129 118.600 -0.198 0.000 2.391 72 c HA 0.602 5.172 4.570 0.000 0.000 0.339 72 c C -0.866 172.882 174.090 -0.570 0.000 1.205 72 c CA -0.358 55.850 56.329 -0.201 0.000 1.937 72 c CB -0.151 42.267 42.510 -0.153 0.000 2.341 72 c HN 0.425 nan 8.230 nan 0.000 0.516 73 Y N 1.011 121.250 120.300 -0.100 0.000 2.421 73 Y HA 0.479 5.029 4.550 0.000 0.000 0.339 73 Y C -0.056 175.767 175.900 -0.129 0.000 0.996 73 Y CA -0.434 57.602 58.100 -0.107 0.000 1.046 73 Y CB 1.199 39.589 38.460 -0.116 0.000 1.226 73 Y HN 0.608 nan 8.280 nan 0.000 0.445 74 Q N 2.246 122.037 119.800 -0.016 0.000 2.307 74 Q HA 0.477 4.817 4.340 0.000 0.000 0.262 74 Q C -0.483 175.501 176.000 -0.027 0.000 0.961 74 Q CA -0.853 54.931 55.803 -0.031 0.000 0.882 74 Q CB 1.205 29.910 28.738 -0.054 0.000 1.264 74 Q HN 0.798 nan 8.270 nan 0.000 0.446 75 S N 3.421 119.137 115.700 0.027 0.000 2.552 75 S HA -0.017 4.453 4.470 0.000 0.000 0.289 75 S C 0.413 175.145 174.600 0.221 0.000 1.304 75 S CA -0.222 58.012 58.200 0.056 0.000 1.063 75 S CB 0.317 63.581 63.200 0.106 0.000 0.848 75 S HN 0.664 nan 8.310 nan 0.000 0.499 76 Y N 2.367 122.760 120.300 0.156 0.000 2.293 76 Y HA 0.037 4.587 4.550 -0.000 0.000 0.291 76 Y C 1.834 177.879 175.900 0.243 0.000 1.137 76 Y CA 0.579 58.772 58.100 0.156 0.000 1.202 76 Y CB -0.942 37.575 38.460 0.096 0.000 0.990 76 Y HN 0.893 nan 8.280 nan 0.000 0.537 77 S N -0.943 114.950 115.700 0.321 0.000 2.664 77 S HA 0.499 4.969 4.470 0.000 0.000 0.304 77 S C 0.130 174.678 174.600 -0.087 0.000 1.099 77 S CA -0.560 57.717 58.200 0.128 0.000 1.003 77 S CB 1.813 65.068 63.200 0.092 0.000 1.092 77 S HN 0.230 nan 8.310 nan 0.000 0.525 78 T N -0.106 114.263 114.554 -0.308 0.000 2.860 78 T HA 0.532 4.882 4.350 0.000 0.000 0.299 78 T C -0.042 174.604 174.700 -0.090 0.000 1.045 78 T CA -0.489 61.415 62.100 -0.327 0.000 1.071 78 T CB -0.143 68.554 68.868 -0.285 0.000 0.985 78 T HN 0.700 nan 8.240 nan 0.000 0.537 79 M N 1.510 121.089 119.600 -0.034 0.000 2.501 79 M HA 0.351 4.831 4.480 0.000 0.000 0.293 79 M C -0.002 176.329 176.300 0.052 0.000 1.192 79 M CA -0.890 54.430 55.300 0.033 0.000 0.886 79 M CB 2.668 35.311 32.600 0.072 0.000 1.710 79 M HN 0.785 nan 8.290 nan 0.000 0.457 80 S N 2.767 118.515 115.700 0.080 0.000 2.498 80 S HA 0.484 4.954 4.470 0.000 0.000 0.281 80 S C -0.711 173.997 174.600 0.180 0.000 1.265 80 S CA -0.479 57.794 58.200 0.121 0.000 1.071 80 S CB -0.441 62.830 63.200 0.118 0.000 0.894 80 S HN 0.480 nan 8.310 nan 0.000 0.491 81 I N 2.185 122.848 120.570 0.156 0.000 3.042 81 I HA 0.750 4.920 4.170 0.000 0.000 0.310 81 I C -0.668 175.519 176.117 0.117 0.000 1.117 81 I CA -0.528 60.821 61.300 0.081 0.000 1.003 81 I CB 2.344 40.378 38.000 0.057 0.000 1.228 81 I HN 0.357 nan 8.210 nan 0.000 0.443 82 T N 2.166 116.761 114.554 0.069 0.000 2.840 82 T HA 0.377 4.727 4.350 0.000 0.000 0.287 82 T C -1.213 173.554 174.700 0.112 0.000 0.991 82 T CA -0.191 61.983 62.100 0.124 0.000 0.964 82 T CB 0.981 69.944 68.868 0.159 0.000 0.954 82 T HN 0.726 nan 8.240 nan 0.000 0.438 83 D N 1.504 121.959 120.400 0.091 0.000 2.225 83 D HA 0.439 5.079 4.640 0.000 0.000 0.248 83 D C -0.728 175.654 176.300 0.137 0.000 1.096 83 D CA -0.381 53.664 54.000 0.074 0.000 0.863 83 D CB 0.630 41.468 40.800 0.063 0.000 1.156 83 D HN 0.502 nan 8.370 nan 0.000 0.450 84 c N 4.715 123.394 118.600 0.131 0.000 2.345 84 c HA 0.644 5.214 4.570 0.000 0.000 0.323 84 c C -0.016 174.217 174.090 0.237 0.000 1.276 84 c CA -0.851 55.592 56.329 0.189 0.000 1.543 84 c CB 0.392 42.959 42.510 0.096 0.000 2.211 84 c HN 0.496 nan 8.230 nan 0.000 0.493 85 R N 1.796 122.492 120.500 0.327 0.000 2.621 85 R HA 0.343 4.683 4.340 0.000 0.000 0.284 85 R C -0.677 175.742 176.300 0.200 0.000 0.998 85 R CA -0.553 55.703 56.100 0.260 0.000 0.895 85 R CB 2.007 32.388 30.300 0.135 0.000 1.195 85 R HN 0.764 nan 8.270 nan 0.000 0.450 86 E N 1.608 121.811 120.200 0.005 0.000 2.437 86 E HA -0.012 4.338 4.350 0.000 0.000 0.263 86 E C 0.294 176.816 176.600 -0.130 0.000 1.030 86 E CA 0.542 56.762 56.400 -0.300 0.000 0.934 86 E CB 0.793 30.310 29.700 -0.306 0.000 0.943 86 E HN 0.512 nan 8.360 nan 0.000 0.444 87 T N -0.949 113.515 114.554 -0.150 0.000 2.897 87 T HA 0.313 4.663 4.350 0.000 0.000 0.278 87 T C 1.308 175.968 174.700 -0.067 0.000 0.981 87 T CA -0.419 61.640 62.100 -0.068 0.000 0.973 87 T CB 1.498 70.338 68.868 -0.047 0.000 1.092 87 T HN 0.458 nan 8.240 nan 0.000 0.543 88 G N 0.128 108.906 108.800 -0.037 0.000 2.448 88 G HA2 -0.106 3.854 3.960 0.000 0.000 0.219 88 G HA3 -0.106 3.854 3.960 0.000 0.000 0.219 88 G C 1.387 176.267 174.900 -0.034 0.000 1.127 88 G CA 0.540 45.622 45.100 -0.030 0.000 0.766 88 G HN 0.707 nan 8.290 nan 0.000 0.552 89 S N -0.113 115.565 115.700 -0.038 0.000 2.603 89 S HA 0.190 4.660 4.470 0.000 0.000 0.220 89 S C 1.122 175.692 174.600 -0.050 0.000 0.967 89 S CA -0.172 58.006 58.200 -0.035 0.000 0.920 89 S CB 0.203 63.387 63.200 -0.027 0.000 0.773 89 S HN 0.237 nan 8.310 nan 0.000 0.529 90 S N 2.081 117.735 115.700 -0.077 0.000 2.505 90 S HA 0.410 4.880 4.470 0.000 0.000 0.276 90 S C -0.330 174.239 174.600 -0.052 0.000 1.274 90 S CA -0.359 57.782 58.200 -0.100 0.000 1.053 90 S CB 0.307 63.394 63.200 -0.189 0.000 0.919 90 S HN 0.297 nan 8.310 nan 0.000 0.490 91 K N 4.332 124.715 120.400 -0.028 0.000 2.652 91 K HA 0.242 4.562 4.320 0.000 0.000 0.249 91 K C -1.409 175.215 176.600 0.040 0.000 0.986 91 K CA -0.627 55.668 56.287 0.013 0.000 0.867 91 K CB 0.535 33.036 32.500 0.001 0.000 1.201 91 K HN 0.622 nan 8.250 nan 0.000 0.450 92 Y N 5.834 126.119 120.300 -0.026 0.000 2.904 92 Y HA 0.031 4.581 4.550 0.000 0.000 0.336 92 Y C -1.371 174.526 175.900 -0.006 0.000 1.263 92 Y CA -0.471 57.623 58.100 -0.010 0.000 1.547 92 Y CB 0.841 39.299 38.460 -0.002 0.000 1.272 92 Y HN 0.590 nan 8.280 nan 0.000 0.596 93 P HA 0.069 nan 4.420 nan 0.000 0.257 93 P C -1.171 175.899 177.300 -0.382 0.000 1.281 93 P CA 0.377 62.841 63.100 -1.059 0.000 0.826 93 P CB 0.006 31.171 31.700 -0.891 0.000 1.237 94 N N 0.135 118.717 118.700 -0.196 0.000 3.105 94 N HA 0.180 4.920 4.740 0.000 0.000 0.256 94 N C -0.335 175.146 175.510 -0.048 0.000 1.174 94 N CA -0.449 52.544 53.050 -0.095 0.000 1.030 94 N CB -0.098 38.345 38.487 -0.074 0.000 1.305 94 N HN 0.043 nan 8.380 nan 0.000 0.509 95 c N 1.395 119.991 118.600 -0.006 0.000 2.652 95 c HA 0.629 5.199 4.570 0.000 0.000 0.412 95 c C 0.958 175.024 174.090 -0.039 0.000 1.294 95 c CA -0.606 55.719 56.329 -0.007 0.000 2.127 95 c CB -0.662 41.946 42.510 0.163 0.000 2.691 95 c HN 0.648 nan 8.230 nan 0.000 0.615 96 A N 2.403 125.083 122.820 -0.234 0.000 2.408 96 A HA 0.736 5.056 4.320 0.000 0.000 0.295 96 A C -1.504 175.867 177.584 -0.355 0.000 1.040 96 A CA -0.368 51.581 52.037 -0.147 0.000 0.707 96 A CB 0.641 19.587 19.000 -0.089 0.000 1.235 96 A HN 0.793 nan 8.150 nan 0.000 0.418 97 Y N 1.077 121.399 120.300 0.037 0.000 2.409 97 Y HA 0.497 5.047 4.550 0.000 0.000 0.343 97 Y C 0.406 176.339 175.900 0.056 0.000 0.973 97 Y CA -0.610 57.520 58.100 0.051 0.000 1.064 97 Y CB 2.145 40.644 38.460 0.066 0.000 1.207 97 Y HN 0.712 nan 8.280 nan 0.000 0.452 98 K N 1.790 122.303 120.400 0.187 0.000 2.322 98 K HA 0.288 4.608 4.320 0.000 0.000 0.283 98 K C -0.852 175.859 176.600 0.185 0.000 1.042 98 K CA -0.075 56.301 56.287 0.148 0.000 0.958 98 K CB 0.494 33.052 32.500 0.097 0.000 0.984 98 K HN 0.686 nan 8.250 nan 0.000 0.473 99 T N 3.602 118.251 114.554 0.159 0.000 2.743 99 T HA 0.206 4.556 4.350 0.000 0.000 0.292 99 T C -0.899 173.867 174.700 0.110 0.000 0.972 99 T CA -0.447 61.754 62.100 0.168 0.000 0.967 99 T CB 1.214 70.194 68.868 0.187 0.000 0.926 99 T HN 0.528 nan 8.240 nan 0.000 0.459 100 T N 3.842 118.458 114.554 0.103 0.000 2.833 100 T HA 0.370 4.720 4.350 0.000 0.000 0.297 100 T C -0.229 174.502 174.700 0.053 0.000 1.015 100 T CA -0.751 61.390 62.100 0.068 0.000 0.963 100 T CB 1.424 70.333 68.868 0.067 0.000 0.955 100 T HN 0.476 nan 8.240 nan 0.000 0.449 101 Q N 2.548 122.361 119.800 0.022 0.000 2.259 101 Q HA 0.733 5.073 4.340 0.000 0.000 0.249 101 Q C -0.867 175.146 176.000 0.022 0.000 0.914 101 Q CA -0.305 55.501 55.803 0.006 0.000 0.904 101 Q CB 0.938 29.645 28.738 -0.051 0.000 1.213 101 Q HN 0.875 nan 8.270 nan 0.000 0.428 102 A N 3.553 126.394 122.820 0.036 0.000 2.599 102 A HA 0.679 4.999 4.320 0.000 0.000 0.290 102 A C -1.601 176.007 177.584 0.040 0.000 1.101 102 A CA -0.999 51.059 52.037 0.036 0.000 0.674 102 A CB 1.462 20.490 19.000 0.047 0.000 1.277 102 A HN 0.822 nan 8.150 nan 0.000 0.419 103 N N 0.492 119.207 118.700 0.026 0.000 2.524 103 N HA 0.568 5.308 4.740 0.000 0.000 0.261 103 N C -1.157 174.348 175.510 -0.008 0.000 0.998 103 N CA -0.344 52.713 53.050 0.011 0.000 0.915 103 N CB 1.534 40.018 38.487 -0.005 0.000 1.187 103 N HN 0.560 nan 8.380 nan 0.000 0.507 104 K N 0.521 120.919 120.400 -0.004 0.000 2.509 104 K HA 0.423 4.743 4.320 0.000 0.000 0.266 104 K C -1.125 175.452 176.600 -0.039 0.000 0.987 104 K CA -0.902 55.384 56.287 -0.002 0.000 0.868 104 K CB 1.434 33.986 32.500 0.086 0.000 1.421 104 K HN 0.437 nan 8.250 nan 0.000 0.444 105 H N 0.904 120.013 119.070 0.065 0.000 2.790 105 H HA 0.205 4.761 4.556 -0.000 0.000 0.358 105 H C 0.102 175.459 175.328 0.048 0.000 1.103 105 H CA -0.117 55.964 56.048 0.056 0.000 1.426 105 H CB 0.330 30.117 29.762 0.041 0.000 1.424 105 H HN 0.423 nan 8.280 nan 0.000 0.599 106 I N 0.000 120.660 120.570 0.150 0.000 2.750 106 I HA 0.575 4.745 4.170 0.000 0.000 0.308 106 I C -0.880 175.181 176.117 -0.092 0.000 1.016 106 I CA -0.987 60.328 61.300 0.025 0.000 1.098 106 I CB 1.740 39.815 38.000 0.125 0.000 1.279 106 I HN 0.404 nan 8.210 nan 0.000 0.454 107 I N 5.563 125.948 120.570 -0.309 0.000 2.447 107 I HA 0.512 4.682 4.170 0.000 0.000 0.287 107 I C -0.572 175.307 176.117 -0.398 0.000 1.023 107 I CA -0.896 60.242 61.300 -0.270 0.000 1.083 107 I CB 1.980 39.854 38.000 -0.211 0.000 1.245 107 I HN 0.555 nan 8.210 nan 0.000 0.434 108 V N 2.535 122.323 119.914 -0.211 0.000 2.876 108 V HA 0.936 5.056 4.120 0.000 0.000 0.312 108 V C -0.144 175.904 176.094 -0.076 0.000 1.085 108 V CA -0.759 61.440 62.300 -0.167 0.000 0.945 108 V CB 1.687 33.412 31.823 -0.164 0.000 1.017 108 V HN 0.751 nan 8.190 nan 0.000 0.428 109 A N 2.166 124.958 122.820 -0.046 0.000 2.309 109 A HA 0.792 5.112 4.320 0.000 0.000 0.298 109 A C -0.073 177.426 177.584 -0.142 0.000 1.165 109 A CA -0.303 51.730 52.037 -0.007 0.000 0.821 109 A CB 0.511 19.578 19.000 0.111 0.000 1.102 109 A HN 1.196 nan 8.150 nan 0.000 0.500 110 c N 0.849 119.334 118.600 -0.191 0.000 2.614 110 c HA 0.926 5.496 4.570 0.000 0.000 0.320 110 c C -0.053 173.664 174.090 -0.620 0.000 1.200 110 c CA -0.431 55.543 56.329 -0.591 0.000 1.700 110 c CB 1.287 43.157 42.510 -1.066 0.000 2.275 110 c HN 1.005 nan 8.230 nan 0.000 0.492 111 E N 0.287 120.115 120.200 -0.619 0.000 2.388 111 E HA 0.520 4.870 4.350 0.000 0.000 0.281 111 E C -0.420 176.135 176.600 -0.075 0.000 1.046 111 E CA 0.297 56.577 56.400 -0.201 0.000 0.825 111 E CB 1.945 31.583 29.700 -0.103 0.000 1.243 111 E HN 1.560 nan 8.360 nan 0.000 0.438 112 G N 2.152 111.025 108.800 0.121 0.000 2.631 112 G HA2 -0.174 3.786 3.960 0.000 0.000 0.504 112 G HA3 -0.174 3.786 3.960 0.000 0.000 0.504 112 G C -1.133 173.848 174.900 0.135 0.000 1.306 112 G CA -0.277 44.879 45.100 0.092 0.000 0.897 112 G HN 0.663 nan 8.290 nan 0.000 0.520 113 N N 1.131 119.870 118.700 0.065 0.000 2.576 113 N HA 0.564 5.304 4.740 0.000 0.000 0.269 113 N C -1.674 173.851 175.510 0.025 0.000 1.058 113 N CA -1.106 51.973 53.050 0.048 0.000 0.860 113 N CB 1.200 39.703 38.487 0.026 0.000 1.249 113 N HN 0.711 nan 8.380 nan 0.000 0.525 114 P HA -0.016 nan 4.420 nan 0.000 0.269 114 P C -1.284 176.057 177.300 0.069 0.000 1.215 114 P CA 0.006 63.127 63.100 0.034 0.000 0.780 114 P CB 0.711 32.416 31.700 0.008 0.000 0.898 115 Y N 2.666 122.915 120.300 -0.085 0.000 2.504 115 Y HA 0.365 4.915 4.550 0.000 0.000 0.351 115 Y C 0.091 175.901 175.900 -0.150 0.000 0.988 115 Y CA -0.324 57.709 58.100 -0.112 0.000 1.239 115 Y CB 0.063 38.449 38.460 -0.124 0.000 1.128 115 Y HN 0.283 nan 8.280 nan 0.000 0.525 116 V N 4.066 123.793 119.914 -0.312 0.000 3.130 116 V HA 0.743 4.863 4.120 0.000 0.000 0.310 116 V C -3.003 172.813 176.094 -0.463 0.000 1.158 116 V CA -3.309 58.798 62.300 -0.322 0.000 1.029 116 V CB 2.013 33.721 31.823 -0.191 0.000 1.057 116 V HN 0.495 nan 8.190 nan 0.000 0.436 117 P HA 0.270 nan 4.420 nan 0.000 0.267 117 P C 0.522 177.371 177.300 -0.752 0.000 1.205 117 P CA 0.329 62.933 63.100 -0.826 0.000 0.765 117 P CB 1.045 31.912 31.700 -1.388 0.000 0.828 118 V N -0.050 119.553 119.914 -0.518 0.000 3.562 118 V HA 0.346 4.466 4.120 0.000 0.000 0.270 118 V C 0.067 175.998 176.094 -0.271 0.000 1.418 118 V CA 0.630 62.718 62.300 -0.354 0.000 1.033 118 V CB -0.428 31.137 31.823 -0.431 0.000 0.820 118 V HN 0.449 nan 8.190 nan 0.000 0.441 119 H N -0.223 118.931 119.070 0.139 0.000 3.029 119 H HA 0.422 4.978 4.556 0.000 0.000 0.358 119 H C -1.878 173.602 175.328 0.252 0.000 1.129 119 H CA -0.835 55.360 56.048 0.244 0.000 1.230 119 H CB 2.153 31.971 29.762 0.094 0.000 1.827 119 H HN 0.263 nan 8.280 nan 0.000 0.530 120 F N 2.526 122.584 119.950 0.179 0.000 2.413 120 F HA 0.075 4.602 4.527 -0.000 0.000 0.359 120 F C 1.085 176.861 175.800 -0.040 0.000 1.122 120 F CA -0.118 57.836 58.000 -0.077 0.000 1.160 120 F CB 0.475 39.023 39.000 -0.752 0.000 1.146 120 F HN 0.561 nan 8.300 nan 0.000 0.514 121 D N 3.730 123.928 120.400 -0.336 0.000 2.149 121 D HA 0.276 4.916 4.640 0.000 0.000 0.206 121 D C -0.190 175.997 176.300 -0.187 0.000 0.967 121 D CA 1.351 55.233 54.000 -0.196 0.000 0.848 121 D CB 0.367 41.066 40.800 -0.168 0.000 0.998 121 D HN 0.580 nan 8.370 nan 0.000 0.474 122 A N -1.248 121.317 122.820 -0.426 0.000 2.549 122 A HA 0.545 4.865 4.320 0.000 0.000 0.291 122 A C -1.209 176.259 177.584 -0.194 0.000 1.034 122 A CA -0.297 51.642 52.037 -0.164 0.000 0.655 122 A CB 0.694 19.644 19.000 -0.083 0.000 1.299 122 A HN 0.161 nan 8.150 nan 0.000 0.427 123 S N -0.214 115.531 115.700 0.075 0.000 2.568 123 S HA 0.895 5.365 4.470 0.000 0.000 0.302 123 S C -0.368 174.286 174.600 0.090 0.000 1.082 123 S CA -0.431 57.837 58.200 0.113 0.000 1.009 123 S CB 1.460 64.812 63.200 0.254 0.000 1.069 123 S HN 1.595 nan 8.310 nan 0.000 0.500 124 V N 0.000 119.984 119.914 0.116 0.000 2.409 124 V HA 0.000 4.120 4.120 0.000 0.000 0.244 124 V CA 0.000 62.376 62.300 0.126 0.000 1.235 124 V CB 0.000 31.870 31.823 0.078 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556