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 3b8l_1_D DATA FIRST_RESID 2 DATA SEQUENCE QCPIEDRLAI QDLXIAYAHA VDTVSDIDAV LDVFTEDAVF DLSGIGLTPQ DATA SEQUENCE VGHAGIREFF TNVFANXSHH AHYLTNFAVT GYEGDTASXR AYVIGXGVGK DATA SEQUENCE DGRAVTVNGR YFFEVRRTEK GWKATRYTXD FLXPLSGTLD NAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.828 176.000 -0.286 0.000 1.003 2 Q CA 0.000 55.784 55.803 -0.032 0.000 1.022 2 Q CB 0.000 28.716 28.738 -0.036 0.000 1.108 3 C N 4.736 123.720 119.300 -0.526 0.000 2.627 3 C HA 0.653 5.113 4.460 -0.000 0.000 0.404 3 C C -1.917 172.762 174.990 -0.517 0.000 1.340 3 C CA -0.738 57.655 59.018 -1.041 0.000 1.758 3 C CB -0.404 26.938 27.740 -0.663 0.000 2.501 3 C HN 0.753 nan 8.230 nan 0.000 0.588 4 P HA 0.150 nan 4.420 nan 0.000 0.269 4 P C 0.920 178.132 177.300 -0.147 0.000 1.209 4 P CA 0.106 63.099 63.100 -0.179 0.000 0.776 4 P CB 0.408 32.069 31.700 -0.065 0.000 0.876 5 I N 1.186 121.697 120.570 -0.099 0.000 2.264 5 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 5 I C 1.705 177.778 176.117 -0.073 0.000 1.111 5 I CA 1.687 62.934 61.300 -0.088 0.000 1.382 5 I CB -0.451 37.510 38.000 -0.064 0.000 1.060 5 I HN 0.413 nan 8.210 nan 0.000 0.418 6 E N 0.765 120.943 120.200 -0.036 0.000 2.110 6 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 6 E C 1.719 178.328 176.600 0.015 0.000 0.988 6 E CA 1.262 57.660 56.400 -0.003 0.000 0.804 6 E CB -0.297 29.423 29.700 0.032 0.000 0.745 6 E HN 0.470 nan 8.360 nan 0.000 0.458 7 D N 0.177 120.591 120.400 0.024 0.000 2.162 7 D HA -0.099 4.541 4.640 -0.000 0.000 0.203 7 D C 1.904 178.071 176.300 -0.222 0.000 0.967 7 D CA 0.589 54.608 54.000 0.031 0.000 0.840 7 D CB -0.174 40.738 40.800 0.187 0.000 0.972 7 D HN 0.099 nan 8.370 nan 0.000 0.482 8 R N 1.040 121.413 120.500 -0.211 0.000 2.096 8 R HA -0.133 4.207 4.340 -0.000 0.000 0.240 8 R C 2.406 178.565 176.300 -0.236 0.000 1.139 8 R CA 1.021 56.981 56.100 -0.233 0.000 0.952 8 R CB -0.426 29.765 30.300 -0.182 0.000 0.854 8 R HN 0.170 nan 8.270 nan 0.000 0.436 9 L N 0.252 121.368 121.223 -0.177 0.000 2.093 9 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 9 L C 2.806 179.572 176.870 -0.174 0.000 1.085 9 L CA 1.183 55.915 54.840 -0.180 0.000 0.755 9 L CB -0.559 41.429 42.059 -0.119 0.000 0.904 9 L HN 0.333 nan 8.230 nan 0.000 0.435 10 A N 0.353 123.105 122.820 -0.113 0.000 1.933 10 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 10 A C 2.193 179.702 177.584 -0.125 0.000 1.175 10 A CA 1.466 53.479 52.037 -0.041 0.000 0.628 10 A CB -0.577 18.514 19.000 0.152 0.000 0.814 10 A HN 0.357 nan 8.150 nan 0.000 0.444 11 I N -0.690 119.693 120.570 -0.312 0.000 2.286 11 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 11 I C 2.743 178.687 176.117 -0.290 0.000 1.104 11 I CA 1.272 62.366 61.300 -0.342 0.000 1.397 11 I CB -0.429 37.264 38.000 -0.513 0.000 1.072 11 I HN 0.401 nan 8.210 nan 0.000 0.417 12 Q N 0.624 120.188 119.800 -0.392 0.000 2.061 12 Q HA -0.244 4.095 4.340 -0.000 0.000 0.204 12 Q C 1.783 177.521 176.000 -0.436 0.000 0.984 12 Q CA 1.727 57.147 55.803 -0.638 0.000 0.846 12 Q CB -0.201 27.979 28.738 -0.930 0.000 0.902 12 Q HN 0.458 nan 8.270 nan 0.000 0.421 13 D N 0.467 120.698 120.400 -0.282 0.000 2.182 13 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 13 D C 0.933 177.177 176.300 -0.092 0.000 0.986 13 D CA 0.477 54.381 54.000 -0.160 0.000 0.847 13 D CB -0.300 40.439 40.800 -0.102 0.000 0.942 13 D HN 0.081 nan 8.370 nan 0.000 0.467 17 A N 0.713 123.574 122.820 0.067 0.000 1.933 17 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 17 A C 2.069 179.744 177.584 0.152 0.000 1.175 17 A CA 2.006 54.094 52.037 0.086 0.000 0.628 17 A CB -0.812 18.216 19.000 0.047 0.000 0.814 17 A HN 0.576 nan 8.150 nan 0.000 0.444 18 Y N 0.839 121.176 120.300 0.062 0.000 2.128 18 Y HA -0.161 4.389 4.550 -0.000 0.000 0.284 18 Y C 2.623 178.603 175.900 0.133 0.000 1.154 18 Y CA 1.390 59.549 58.100 0.099 0.000 1.149 18 Y CB -0.674 37.871 38.460 0.141 0.000 0.976 18 Y HN 0.300 nan 8.280 nan 0.000 0.505 19 A N -0.265 122.589 122.820 0.057 0.000 1.902 19 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 19 A C 2.339 179.913 177.584 -0.016 0.000 1.181 19 A CA 1.857 53.890 52.037 -0.008 0.000 0.623 19 A CB -1.399 17.676 19.000 0.125 0.000 0.818 19 A HN 0.756 nan 8.150 nan 0.000 0.443 20 H N 0.013 119.063 119.070 -0.032 0.000 2.352 20 H HA -0.113 4.443 4.556 -0.000 0.000 0.299 20 H C 2.312 177.615 175.328 -0.043 0.000 1.097 20 H CA 1.835 57.868 56.048 -0.026 0.000 1.311 20 H CB -0.151 29.602 29.762 -0.015 0.000 1.377 20 H HN 0.429 nan 8.280 nan 0.000 0.504 21 A N 0.397 123.224 122.820 0.012 0.000 1.873 21 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 21 A C 2.892 180.428 177.584 -0.080 0.000 1.186 21 A CA 1.491 53.509 52.037 -0.032 0.000 0.616 21 A CB -0.915 18.078 19.000 -0.012 0.000 0.823 21 A HN 0.286 nan 8.150 nan 0.000 0.442 22 V N 0.979 120.786 119.914 -0.178 0.000 2.332 22 V HA -0.259 3.860 4.120 -0.000 0.000 0.248 22 V C 1.857 178.082 176.094 0.218 0.000 1.055 22 V CA 2.351 64.650 62.300 -0.001 0.000 1.038 22 V CB -0.836 30.786 31.823 -0.335 0.000 0.651 22 V HN 0.501 nan 8.190 nan 0.000 0.450 23 D N 0.058 120.491 120.400 0.054 0.000 2.371 23 D HA -0.087 4.553 4.640 -0.000 0.000 0.221 23 D C 2.246 178.505 176.300 -0.068 0.000 0.986 23 D CA 1.416 55.468 54.000 0.086 0.000 0.899 23 D CB -0.214 40.592 40.800 0.009 0.000 0.902 23 D HN 0.672 nan 8.370 nan 0.000 0.530 24 T N -2.133 112.304 114.554 -0.195 0.000 2.995 24 T HA -0.081 4.269 4.350 -0.000 0.000 0.269 24 T C 1.501 175.988 174.700 -0.354 0.000 1.091 24 T CA 0.725 62.666 62.100 -0.265 0.000 1.128 24 T CB -0.266 68.441 68.868 -0.268 0.000 0.891 24 T HN 0.006 nan 8.240 nan 0.000 0.492 25 V N 1.014 120.646 119.914 -0.469 0.000 3.883 25 V HA -0.263 3.857 4.120 -0.000 0.000 0.217 25 V C 1.363 176.657 176.094 -1.332 0.000 0.472 25 V CA 1.149 62.961 62.300 -0.814 0.000 0.955 25 V CB -3.313 28.264 31.823 -0.411 0.000 1.038 25 V HN 0.949 nan 8.190 nan 0.000 1.215 26 S N -3.766 111.055 115.700 -1.466 0.000 2.462 26 S HA 0.122 4.592 4.470 -0.000 0.000 0.269 26 S C 0.312 174.710 174.600 -0.336 0.000 1.005 26 S CA 0.392 58.107 58.200 -0.809 0.000 1.260 26 S CB 0.416 63.406 63.200 -0.350 0.000 0.990 26 S HN 0.470 nan 8.310 nan 0.000 0.477 27 D N 2.160 122.414 120.400 -0.243 0.000 2.517 27 D HA 0.405 5.045 4.640 -0.000 0.000 0.220 27 D C 1.026 177.412 176.300 0.143 0.000 1.158 27 D CA -0.310 53.687 54.000 -0.005 0.000 0.992 27 D CB -0.187 40.597 40.800 -0.026 0.000 1.058 27 D HN 0.453 nan 8.370 nan 0.000 0.516 28 I N 1.194 121.905 120.570 0.235 0.000 2.286 28 I HA -0.234 3.936 4.170 -0.000 0.000 0.248 28 I C 1.573 177.717 176.117 0.045 0.000 1.115 28 I CA 0.632 62.031 61.300 0.166 0.000 1.392 28 I CB 0.084 38.180 38.000 0.161 0.000 1.065 28 I HN 0.189 nan 8.210 nan 0.000 0.418 29 D N 1.323 121.753 120.400 0.049 0.000 2.123 29 D HA -0.179 4.461 4.640 -0.000 0.000 0.196 29 D C 2.243 178.560 176.300 0.027 0.000 0.992 29 D CA 1.650 55.667 54.000 0.029 0.000 0.833 29 D CB -0.116 40.707 40.800 0.038 0.000 0.954 29 D HN 0.365 nan 8.370 nan 0.000 0.455 30 A N 0.361 123.203 122.820 0.038 0.000 1.930 30 A HA -0.099 4.221 4.320 -0.000 0.000 0.217 30 A C 2.516 180.132 177.584 0.052 0.000 1.175 30 A CA 0.984 53.050 52.037 0.048 0.000 0.627 30 A CB -0.530 18.506 19.000 0.060 0.000 0.815 30 A HN 0.150 nan 8.150 nan 0.000 0.443 31 V N 0.097 120.022 119.914 0.018 0.000 2.307 31 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 31 V C 2.521 178.708 176.094 0.154 0.000 1.045 31 V CA 1.795 64.116 62.300 0.035 0.000 1.024 31 V CB -0.722 30.925 31.823 -0.294 0.000 0.651 31 V HN 0.565 nan 8.190 nan 0.000 0.449 32 L N 0.006 121.229 121.223 0.000 0.000 2.131 32 L HA -0.205 4.135 4.340 -0.000 0.000 0.210 32 L C 2.273 179.110 176.870 -0.055 0.000 1.092 32 L CA 1.852 56.591 54.840 -0.167 0.000 0.759 32 L CB -0.648 41.178 42.059 -0.387 0.000 0.903 32 L HN 0.401 nan 8.230 nan 0.000 0.435 33 D N -0.384 120.038 120.400 0.037 0.000 2.265 33 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 33 D C 2.016 178.359 176.300 0.071 0.000 0.977 33 D CA 0.599 54.648 54.000 0.082 0.000 0.871 33 D CB 0.238 41.076 40.800 0.064 0.000 0.925 33 D HN 0.032 nan 8.370 nan 0.000 0.485 34 V N -0.283 119.644 119.914 0.021 0.000 2.667 34 V HA -0.039 4.080 4.120 -0.000 0.000 0.252 34 V C 0.384 176.272 176.094 -0.344 0.000 1.065 34 V CA 0.815 62.997 62.300 -0.196 0.000 1.083 34 V CB -0.439 31.155 31.823 -0.382 0.000 0.692 34 V HN 0.072 nan 8.190 nan 0.000 0.468 35 F N 0.099 120.118 119.950 0.115 0.000 2.480 35 F HA 0.480 5.007 4.527 -0.000 0.000 0.329 35 F C 0.921 176.883 175.800 0.270 0.000 1.091 35 F CA -0.992 57.093 58.000 0.142 0.000 0.972 35 F CB 1.151 40.226 39.000 0.125 0.000 1.150 35 F HN -0.125 nan 8.300 nan 0.000 0.467 36 T N -1.527 113.216 114.554 0.314 0.000 2.856 36 T HA 0.070 4.420 4.350 -0.000 0.000 0.306 36 T C 1.037 175.774 174.700 0.060 0.000 1.062 36 T CA -0.624 61.571 62.100 0.159 0.000 1.083 36 T CB 0.844 69.765 68.868 0.088 0.000 0.984 36 T HN 0.580 nan 8.240 nan 0.000 0.542 37 E N 1.211 121.305 120.200 -0.177 0.000 2.160 37 E HA -0.129 4.221 4.350 -0.000 0.000 0.195 37 E C 1.293 177.782 176.600 -0.185 0.000 0.991 37 E CA 1.496 57.635 56.400 -0.436 0.000 0.810 37 E CB -0.195 29.326 29.700 -0.298 0.000 0.742 37 E HN 0.913 nan 8.360 nan 0.000 0.466 38 D N -0.573 119.789 120.400 -0.062 0.000 2.427 38 D HA 0.172 4.812 4.640 -0.000 0.000 0.224 38 D C 0.121 176.436 176.300 0.025 0.000 1.157 38 D CA -0.241 53.748 54.000 -0.017 0.000 0.828 38 D CB -0.326 40.463 40.800 -0.018 0.000 0.974 38 D HN -0.069 nan 8.370 nan 0.000 0.498 39 A N 0.142 123.006 122.820 0.074 0.000 2.483 39 A HA 0.349 4.668 4.320 -0.000 0.000 0.238 39 A C 0.234 177.849 177.584 0.051 0.000 1.070 39 A CA -0.365 51.737 52.037 0.108 0.000 0.770 39 A CB 0.587 19.736 19.000 0.249 0.000 1.008 39 A HN 0.157 nan 8.150 nan 0.000 0.497 40 V N 2.752 122.689 119.914 0.038 0.000 2.385 40 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 40 V C -0.483 175.600 176.094 -0.019 0.000 1.043 40 V CA 0.168 62.467 62.300 -0.001 0.000 0.906 40 V CB 0.352 32.162 31.823 -0.021 0.000 0.995 40 V HN 0.688 nan 8.190 nan 0.000 0.467 41 F N 5.170 124.982 119.950 -0.229 0.000 2.300 41 F HA 0.495 5.022 4.527 -0.000 0.000 0.364 41 F C -0.090 175.496 175.800 -0.357 0.000 1.090 41 F CA -0.672 57.122 58.000 -0.343 0.000 1.200 41 F CB 0.668 39.391 39.000 -0.461 0.000 1.493 41 F HN 0.514 nan 8.300 nan 0.000 0.518 42 D N 6.273 126.353 120.400 -0.534 0.000 2.438 42 D HA 0.224 4.864 4.640 -0.000 0.000 0.257 42 D C -0.230 175.763 176.300 -0.512 0.000 1.148 42 D CA -0.196 53.573 54.000 -0.385 0.000 0.902 42 D CB 0.658 41.321 40.800 -0.230 0.000 1.062 42 D HN 0.587 nan 8.370 nan 0.000 0.518 43 L N 2.659 123.575 121.223 -0.513 0.000 2.791 43 L HA 0.092 4.432 4.340 -0.000 0.000 0.239 43 L C 1.934 178.654 176.870 -0.251 0.000 1.203 43 L CA -0.082 54.471 54.840 -0.478 0.000 1.002 43 L CB -0.079 41.656 42.059 -0.541 0.000 1.295 43 L HN 0.317 nan 8.230 nan 0.000 0.504 44 S N -0.614 114.972 115.700 -0.191 0.000 2.440 44 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 44 S C 1.995 176.539 174.600 -0.094 0.000 1.010 44 S CA 1.125 59.261 58.200 -0.106 0.000 0.972 44 S CB -0.533 62.617 63.200 -0.084 0.000 0.774 44 S HN 0.499 nan 8.310 nan 0.000 0.501 45 G N 2.000 110.716 108.800 -0.140 0.000 2.509 45 G HA2 0.058 4.018 3.960 -0.000 0.000 0.218 45 G HA3 0.058 4.018 3.960 -0.000 0.000 0.218 45 G C 1.219 176.018 174.900 -0.168 0.000 1.124 45 G CA 0.803 45.831 45.100 -0.119 0.000 0.776 45 G HN 0.881 nan 8.290 nan 0.000 0.547 46 I N -4.339 116.091 120.570 -0.233 0.000 3.936 46 I HA 0.590 4.760 4.170 -0.000 0.000 0.330 46 I C 1.117 177.262 176.117 0.047 0.000 1.509 46 I CA 0.143 61.257 61.300 -0.310 0.000 1.126 46 I CB 0.515 38.125 38.000 -0.650 0.000 1.115 46 I HN 0.073 nan 8.210 nan 0.000 0.424 47 G N 1.687 110.510 108.800 0.039 0.000 2.144 47 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.218 47 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.218 47 G C -0.170 174.762 174.900 0.052 0.000 0.988 47 G CA -0.019 45.127 45.100 0.076 0.000 0.659 47 G HN 0.360 nan 8.290 nan 0.000 0.522 48 L N 1.100 122.337 121.223 0.024 0.000 2.344 48 L HA 0.562 4.902 4.340 -0.000 0.000 0.272 48 L C 0.808 177.693 176.870 0.024 0.000 1.035 48 L CA -0.971 53.903 54.840 0.057 0.000 0.807 48 L CB 1.543 43.675 42.059 0.121 0.000 1.237 48 L HN 0.071 nan 8.230 nan 0.000 0.442 49 T N 2.453 117.040 114.554 0.056 0.000 2.853 49 T HA 0.152 4.501 4.350 -0.000 0.000 0.298 49 T C -2.231 172.478 174.700 0.017 0.000 0.978 49 T CA -0.723 61.397 62.100 0.033 0.000 1.152 49 T CB 0.346 69.242 68.868 0.046 0.000 0.914 49 T HN 0.312 nan 8.240 nan 0.000 0.539 50 P HA 0.165 nan 4.420 nan 0.000 0.269 50 P C -0.323 176.974 177.300 -0.004 0.000 1.215 50 P CA -0.278 62.794 63.100 -0.046 0.000 0.780 50 P CB 0.498 32.163 31.700 -0.057 0.000 0.898 51 Q N 0.282 120.087 119.800 0.008 0.000 2.421 51 Q HA 0.617 4.957 4.340 -0.000 0.000 0.280 51 Q C -1.243 174.757 176.000 0.000 0.000 1.085 51 Q CA -0.824 54.985 55.803 0.009 0.000 0.807 51 Q CB 2.570 31.302 28.738 -0.011 0.000 1.405 51 Q HN 0.120 nan 8.270 nan 0.000 0.419 52 V N -0.003 119.903 119.914 -0.013 0.000 2.709 52 V HA 0.847 4.967 4.120 -0.000 0.000 0.308 52 V C 0.194 176.282 176.094 -0.011 0.000 1.062 52 V CA 0.041 62.335 62.300 -0.010 0.000 0.901 52 V CB 1.514 33.331 31.823 -0.009 0.000 1.003 52 V HN 0.971 nan 8.190 nan 0.000 0.425 53 G N 2.526 111.328 108.800 0.003 0.000 2.746 53 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.685 53 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.685 53 G C 0.243 175.197 174.900 0.090 0.000 1.350 53 G CA 0.358 45.477 45.100 0.032 0.000 0.837 53 G HN 0.895 nan 8.290 nan 0.000 0.564 54 H N 0.454 119.501 119.070 -0.038 0.000 2.387 54 H HA -0.016 4.539 4.556 -0.000 0.000 0.299 54 H C 3.057 178.357 175.328 -0.046 0.000 1.090 54 H CA 1.563 57.588 56.048 -0.038 0.000 1.332 54 H CB 0.081 29.848 29.762 0.009 0.000 1.386 54 H HN 0.730 nan 8.280 nan 0.000 0.516 55 A N 0.774 123.651 122.820 0.094 0.000 1.940 55 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 55 A C 2.638 180.222 177.584 0.001 0.000 1.176 55 A CA 1.683 53.743 52.037 0.038 0.000 0.631 55 A CB -1.031 17.986 19.000 0.028 0.000 0.814 55 A HN 0.506 nan 8.150 nan 0.000 0.446 56 G N -0.359 108.429 108.800 -0.021 0.000 2.408 56 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.215 56 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.215 56 G C 1.487 176.313 174.900 -0.123 0.000 1.156 56 G CA 0.904 45.974 45.100 -0.049 0.000 0.793 56 G HN 0.477 nan 8.290 nan 0.000 0.535 57 I N 0.223 120.658 120.570 -0.225 0.000 2.315 57 I HA -0.080 4.090 4.170 -0.000 0.000 0.248 57 I C 2.741 178.792 176.117 -0.110 0.000 1.117 57 I CA 0.907 61.955 61.300 -0.419 0.000 1.404 57 I CB -0.176 37.463 38.000 -0.601 0.000 1.071 57 I HN 0.095 nan 8.210 nan 0.000 0.419 58 R N 1.017 121.485 120.500 -0.054 0.000 2.096 58 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 58 R C 2.393 178.703 176.300 0.017 0.000 1.127 58 R CA 1.831 57.936 56.100 0.009 0.000 0.968 58 R CB -0.177 30.130 30.300 0.011 0.000 0.861 58 R HN 0.234 nan 8.270 nan 0.000 0.440 59 E N 0.001 120.200 120.200 -0.002 0.000 2.051 59 E HA -0.219 4.131 4.350 -0.000 0.000 0.192 59 E C 1.555 178.133 176.600 -0.037 0.000 0.991 59 E CA 1.503 57.896 56.400 -0.011 0.000 0.799 59 E CB -0.609 29.089 29.700 -0.004 0.000 0.748 59 E HN 0.547 nan 8.360 nan 0.000 0.449 60 F N -0.247 119.572 119.950 -0.219 0.000 2.069 60 F HA -0.096 4.431 4.527 -0.000 0.000 0.298 60 F C 1.955 177.478 175.800 -0.462 0.000 1.113 60 F CA 2.174 59.966 58.000 -0.346 0.000 1.214 60 F CB -0.375 38.323 39.000 -0.504 0.000 0.978 60 F HN 0.241 nan 8.300 nan 0.000 0.474 61 F N -0.105 119.751 119.950 -0.156 0.000 2.367 61 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 61 F C 2.427 177.919 175.800 -0.514 0.000 1.094 61 F CA 1.347 59.040 58.000 -0.510 0.000 1.409 61 F CB -1.158 37.448 39.000 -0.657 0.000 1.064 61 F HN -0.148 nan 8.300 nan 0.000 0.528 62 T N -0.246 114.256 114.554 -0.086 0.000 2.684 62 T HA -0.263 4.087 4.350 -0.000 0.000 0.267 62 T C 1.796 176.469 174.700 -0.045 0.000 1.036 62 T CA 1.852 63.946 62.100 -0.010 0.000 1.148 62 T CB -0.485 68.387 68.868 0.005 0.000 0.863 62 T HN 0.213 nan 8.240 nan 0.000 0.436 63 N N 0.647 119.263 118.700 -0.141 0.000 2.058 63 N HA -0.102 4.638 4.740 -0.000 0.000 0.191 63 N C 1.771 177.180 175.510 -0.168 0.000 1.037 63 N CA 1.319 54.271 53.050 -0.165 0.000 0.848 63 N CB -0.571 37.768 38.487 -0.246 0.000 1.021 63 N HN 0.143 nan 8.380 nan 0.000 0.422 64 V N 0.252 119.980 119.914 -0.309 0.000 2.255 64 V HA -0.229 3.891 4.120 -0.000 0.000 0.247 64 V C 1.939 178.106 176.094 0.122 0.000 1.051 64 V CA 1.604 63.802 62.300 -0.171 0.000 1.018 64 V CB -0.828 30.820 31.823 -0.291 0.000 0.641 64 V HN 0.272 nan 8.190 nan 0.000 0.445 65 F N 0.765 120.753 119.950 0.063 0.000 2.216 65 F HA -0.069 4.458 4.527 -0.000 0.000 0.300 65 F C 2.438 178.223 175.800 -0.025 0.000 1.085 65 F CA 0.752 58.773 58.000 0.034 0.000 1.326 65 F CB -1.561 37.486 39.000 0.078 0.000 1.027 65 F HN 0.145 nan 8.300 nan 0.000 0.497 66 A N -0.535 122.379 122.820 0.157 0.000 2.019 66 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 66 A C 1.309 178.906 177.584 0.022 0.000 1.164 66 A CA 1.091 53.166 52.037 0.062 0.000 0.644 66 A CB -0.567 18.451 19.000 0.029 0.000 0.805 66 A HN 0.270 nan 8.150 nan 0.000 0.449 70 H N 0.416 119.437 119.070 -0.083 0.000 2.930 70 H HA 0.586 5.142 4.556 -0.000 0.000 0.371 70 H C -1.218 174.142 175.328 0.053 0.000 1.169 70 H CA -0.202 55.824 56.048 -0.036 0.000 1.157 70 H CB 1.227 30.994 29.762 0.009 0.000 1.789 70 H HN 0.328 nan 8.280 nan 0.000 0.547 71 H N 0.129 119.317 119.070 0.196 0.000 2.851 71 H HA 0.674 5.230 4.556 -0.000 0.000 0.372 71 H C -1.129 174.248 175.328 0.081 0.000 1.158 71 H CA -0.994 55.163 56.048 0.181 0.000 1.159 71 H CB 2.456 32.393 29.762 0.293 0.000 1.757 71 H HN 0.729 nan 8.280 nan 0.000 0.546 72 A N 2.459 125.309 122.820 0.050 0.000 2.429 72 A HA 0.410 4.730 4.320 -0.000 0.000 0.289 72 A C -1.731 175.628 177.584 -0.376 0.000 1.043 72 A CA -0.637 51.321 52.037 -0.131 0.000 0.722 72 A CB 0.639 19.566 19.000 -0.122 0.000 1.243 72 A HN 0.804 nan 8.150 nan 0.000 0.415 73 H N 1.400 120.394 119.070 -0.127 0.000 2.786 73 H HA 0.444 5.000 4.556 -0.000 0.000 0.284 73 H C -1.452 173.816 175.328 -0.100 0.000 1.104 73 H CA -0.079 55.951 56.048 -0.031 0.000 1.339 73 H CB 0.354 30.145 29.762 0.047 0.000 1.427 73 H HN 0.614 nan 8.280 nan 0.000 0.497 74 Y N 2.559 122.861 120.300 0.004 0.000 2.316 74 Y HA 0.311 4.861 4.550 -0.000 0.000 0.331 74 Y C 0.132 175.974 175.900 -0.097 0.000 1.083 74 Y CA -0.467 57.622 58.100 -0.019 0.000 1.206 74 Y CB 0.830 39.271 38.460 -0.032 0.000 1.195 74 Y HN 0.392 nan 8.280 nan 0.000 0.497 75 L N 3.831 125.070 121.223 0.027 0.000 2.362 75 L HA 0.707 5.047 4.340 -0.000 0.000 0.275 75 L C -0.061 176.624 176.870 -0.309 0.000 0.998 75 L CA -0.591 54.120 54.840 -0.216 0.000 0.820 75 L CB 2.142 44.101 42.059 -0.168 0.000 1.270 75 L HN 0.801 nan 8.230 nan 0.000 0.415 76 T N -1.687 112.539 114.554 -0.547 0.000 2.778 76 T HA 0.416 4.766 4.350 -0.000 0.000 0.293 76 T C -0.119 174.139 174.700 -0.736 0.000 1.144 76 T CA -0.706 61.094 62.100 -0.500 0.000 1.010 76 T CB 1.542 70.275 68.868 -0.225 0.000 1.325 76 T HN 0.544 nan 8.240 nan 0.000 0.515 77 N N -0.752 117.631 118.700 -0.529 0.000 2.735 77 N HA -0.131 4.609 4.740 -0.000 0.000 0.248 77 N C -0.937 174.315 175.510 -0.430 0.000 1.083 77 N CA 0.492 53.211 53.050 -0.552 0.000 0.703 77 N CB -2.063 35.768 38.487 -1.093 0.000 1.005 77 N HN 0.578 nan 8.380 nan 0.000 0.550 78 F N 0.572 120.413 119.950 -0.182 0.000 2.572 78 F HA 0.322 4.849 4.527 -0.000 0.000 0.370 78 F C 1.238 176.966 175.800 -0.120 0.000 1.103 78 F CA 0.276 58.190 58.000 -0.143 0.000 1.286 78 F CB 0.539 39.460 39.000 -0.132 0.000 1.105 78 F HN 0.181 nan 8.300 nan 0.000 0.583 79 A N 3.052 125.924 122.820 0.086 0.000 2.408 79 A HA 0.633 4.953 4.320 -0.000 0.000 0.295 79 A C -1.228 176.390 177.584 0.057 0.000 1.040 79 A CA -0.757 51.307 52.037 0.044 0.000 0.707 79 A CB 0.929 19.941 19.000 0.021 0.000 1.235 79 A HN 0.452 nan 8.150 nan 0.000 0.418 80 V N 3.157 123.088 119.914 0.028 0.000 2.439 80 V HA 0.236 4.356 4.120 -0.000 0.000 0.271 80 V C 1.529 177.656 176.094 0.056 0.000 1.040 80 V CA 1.097 63.411 62.300 0.024 0.000 1.002 80 V CB 0.522 32.331 31.823 -0.025 0.000 1.000 80 V HN 1.103 nan 8.190 nan 0.000 0.477 81 T N 0.879 115.486 114.554 0.088 0.000 3.001 81 T HA 0.415 4.765 4.350 -0.000 0.000 0.251 81 T C 0.640 175.400 174.700 0.101 0.000 1.040 81 T CA 0.421 62.582 62.100 0.102 0.000 0.985 81 T CB 0.525 69.477 68.868 0.139 0.000 1.011 81 T HN 0.910 nan 8.240 nan 0.000 0.509 82 G N -0.254 108.614 108.800 0.113 0.000 2.703 82 G HA2 0.529 4.489 3.960 -0.000 0.000 0.294 82 G HA3 0.529 4.489 3.960 -0.000 0.000 0.294 82 G C -2.515 172.499 174.900 0.189 0.000 1.451 82 G CA -0.916 44.259 45.100 0.126 0.000 0.869 82 G HN 0.246 nan 8.290 nan 0.000 0.516 83 Y N 0.488 120.812 120.300 0.041 0.000 2.333 83 Y HA 0.520 5.070 4.550 -0.000 0.000 0.319 83 Y C -0.599 175.345 175.900 0.073 0.000 1.200 83 Y CA -0.789 57.343 58.100 0.053 0.000 1.084 83 Y CB 2.180 40.659 38.460 0.033 0.000 1.268 83 Y HN 0.442 nan 8.280 nan 0.000 0.422 84 E N 3.942 123.844 120.200 -0.497 0.000 2.812 84 E HA 0.312 4.662 4.350 -0.000 0.000 0.211 84 E C 1.117 177.449 176.600 -0.447 0.000 0.986 84 E CA 0.498 56.700 56.400 -0.332 0.000 1.119 84 E CB 0.991 30.613 29.700 -0.129 0.000 1.046 84 E HN 1.060 nan 8.360 nan 0.000 0.474 85 G N 2.036 110.237 108.800 -0.998 0.000 4.890 85 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.221 85 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.221 85 G C 0.771 175.562 174.900 -0.181 0.000 1.472 85 G CA 0.330 45.151 45.100 -0.465 0.000 0.962 85 G HN 0.275 nan 8.290 nan 0.000 0.671 86 D N 1.808 122.131 120.400 -0.128 0.000 2.349 86 D HA 0.284 4.924 4.640 -0.000 0.000 0.214 86 D C 1.281 177.592 176.300 0.018 0.000 1.063 86 D CA 1.532 55.470 54.000 -0.103 0.000 0.847 86 D CB 0.668 41.402 40.800 -0.109 0.000 0.933 86 D HN 0.844 nan 8.370 nan 0.000 0.513 87 T N -2.228 112.385 114.554 0.098 0.000 2.896 87 T HA 0.833 5.183 4.350 -0.000 0.000 0.297 87 T C -0.673 174.140 174.700 0.189 0.000 1.108 87 T CA -0.865 61.375 62.100 0.234 0.000 1.004 87 T CB 2.902 71.833 68.868 0.105 0.000 1.159 87 T HN -0.044 nan 8.240 nan 0.000 0.499 88 A N 0.810 123.750 122.820 0.200 0.000 2.581 88 A HA 0.908 5.228 4.320 -0.000 0.000 0.290 88 A C -0.692 176.950 177.584 0.096 0.000 1.119 88 A CA -0.862 51.236 52.037 0.102 0.000 0.670 88 A CB 1.307 20.310 19.000 0.005 0.000 1.280 88 A HN 1.050 nan 8.150 nan 0.000 0.425 92 A N 2.765 125.472 122.820 -0.189 0.000 2.539 92 A HA 0.666 4.986 4.320 -0.000 0.000 0.296 92 A C -1.856 175.624 177.584 -0.172 0.000 1.073 92 A CA -0.608 51.224 52.037 -0.341 0.000 0.700 92 A CB 1.076 19.738 19.000 -0.563 0.000 1.296 92 A HN 0.457 nan 8.150 nan 0.000 0.405 93 Y N 0.140 120.178 120.300 -0.437 0.000 2.309 93 Y HA 0.493 5.043 4.550 -0.000 0.000 0.327 93 Y C 0.549 176.224 175.900 -0.374 0.000 1.172 93 Y CA -0.856 57.050 58.100 -0.324 0.000 1.280 93 Y CB 1.452 39.770 38.460 -0.237 0.000 1.234 93 Y HN 0.462 nan 8.280 nan 0.000 0.512 94 V N 5.296 125.120 119.914 -0.151 0.000 2.680 94 V HA 0.526 4.646 4.120 -0.000 0.000 0.309 94 V C -0.681 175.405 176.094 -0.013 0.000 1.052 94 V CA -0.914 61.287 62.300 -0.165 0.000 0.908 94 V CB 1.591 33.252 31.823 -0.271 0.000 1.001 94 V HN 0.614 nan 8.190 nan 0.000 0.431 95 I N 6.933 127.531 120.570 0.046 0.000 2.337 95 I HA 0.546 4.716 4.170 -0.000 0.000 0.285 95 I C 0.752 176.929 176.117 0.101 0.000 1.041 95 I CA -0.124 61.222 61.300 0.076 0.000 1.199 95 I CB 1.086 39.101 38.000 0.024 0.000 1.370 95 I HN 0.715 nan 8.210 nan 0.000 0.470 99 V N 0.878 120.897 119.914 0.176 0.000 2.588 99 V HA 0.870 4.990 4.120 -0.000 0.000 0.304 99 V C 0.791 176.926 176.094 0.069 0.000 1.042 99 V CA 0.444 62.816 62.300 0.122 0.000 0.877 99 V CB 1.470 33.373 31.823 0.133 0.000 0.996 99 V HN 1.602 nan 8.190 nan 0.000 0.425 100 G N 4.168 113.001 108.800 0.055 0.000 2.634 100 G HA2 0.230 4.190 3.960 -0.000 0.000 0.255 100 G HA3 0.230 4.190 3.960 -0.000 0.000 0.255 100 G C 0.433 175.329 174.900 -0.007 0.000 1.205 100 G CA -0.350 44.762 45.100 0.020 0.000 0.884 100 G HN 0.893 nan 8.290 nan 0.000 0.549 101 K N -0.284 120.100 120.400 -0.026 0.000 2.362 101 K HA -0.075 4.245 4.320 -0.000 0.000 0.200 101 K C 1.447 178.042 176.600 -0.009 0.000 1.046 101 K CA 1.296 57.564 56.287 -0.031 0.000 0.952 101 K CB 0.156 32.634 32.500 -0.037 0.000 0.753 101 K HN 0.640 nan 8.250 nan 0.000 0.466 102 D N -0.676 119.725 120.400 0.001 0.000 2.340 102 D HA 0.016 4.656 4.640 -0.000 0.000 0.220 102 D C 1.092 177.402 176.300 0.016 0.000 1.039 102 D CA 0.662 54.667 54.000 0.008 0.000 0.866 102 D CB 0.146 40.952 40.800 0.009 0.000 0.913 102 D HN 0.219 nan 8.370 nan 0.000 0.523 103 G N 0.333 109.146 108.800 0.022 0.000 2.176 103 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.253 103 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.253 103 G C 0.227 175.150 174.900 0.038 0.000 0.979 103 G CA -0.126 44.994 45.100 0.032 0.000 0.641 103 G HN 0.448 nan 8.290 nan 0.000 0.530 104 R N 0.817 121.340 120.500 0.038 0.000 2.298 104 R HA 0.592 4.932 4.340 -0.000 0.000 0.310 104 R C 0.664 176.999 176.300 0.059 0.000 1.068 104 R CA 0.375 56.501 56.100 0.043 0.000 0.957 104 R CB 1.033 31.355 30.300 0.038 0.000 1.003 104 R HN 0.460 nan 8.270 nan 0.000 0.454 105 A N 2.674 125.530 122.820 0.060 0.000 2.302 105 A HA 0.511 4.831 4.320 -0.000 0.000 0.285 105 A C -0.630 177.001 177.584 0.079 0.000 1.105 105 A CA -0.538 51.543 52.037 0.074 0.000 0.816 105 A CB 1.468 20.505 19.000 0.062 0.000 1.067 105 A HN 0.485 nan 8.150 nan 0.000 0.489 106 V N 1.219 121.193 119.914 0.100 0.000 2.808 106 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 106 V C -0.777 175.382 176.094 0.108 0.000 1.099 106 V CA -0.084 62.281 62.300 0.109 0.000 0.920 106 V CB 2.429 34.335 31.823 0.139 0.000 1.014 106 V HN 0.999 nan 8.190 nan 0.000 0.425 107 T N 5.653 120.267 114.554 0.100 0.000 2.881 107 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 107 T C -0.829 173.954 174.700 0.137 0.000 0.990 107 T CA -0.341 61.818 62.100 0.098 0.000 0.976 107 T CB 1.532 70.439 68.868 0.065 0.000 0.970 107 T HN 0.534 nan 8.240 nan 0.000 0.438 108 V N 4.407 124.424 119.914 0.172 0.000 2.364 108 V HA 0.343 4.463 4.120 -0.000 0.000 0.272 108 V C -0.039 176.159 176.094 0.174 0.000 1.036 108 V CA -0.862 61.586 62.300 0.246 0.000 0.880 108 V CB 0.754 32.737 31.823 0.266 0.000 0.991 108 V HN 0.818 nan 8.190 nan 0.000 0.460 109 N N 3.958 122.763 118.700 0.175 0.000 2.527 109 N HA 0.679 5.418 4.740 -0.000 0.000 0.236 109 N C 0.332 175.899 175.510 0.094 0.000 0.999 109 N CA -0.071 53.032 53.050 0.088 0.000 0.935 109 N CB 1.637 40.149 38.487 0.041 0.000 1.132 109 N HN 0.886 nan 8.380 nan 0.000 0.511 110 G N 1.091 109.898 108.800 0.012 0.000 2.772 110 G HA2 0.554 4.514 3.960 -0.000 0.000 0.284 110 G HA3 0.554 4.514 3.960 -0.000 0.000 0.284 110 G C -1.274 173.542 174.900 -0.140 0.000 1.217 110 G CA -0.642 44.435 45.100 -0.037 0.000 0.831 110 G HN 0.339 nan 8.290 nan 0.000 0.523 111 R N -0.905 119.547 120.500 -0.081 0.000 2.725 111 R HA 0.475 4.815 4.340 -0.000 0.000 0.277 111 R C -1.805 174.504 176.300 0.016 0.000 0.987 111 R CA -0.729 55.266 56.100 -0.175 0.000 0.901 111 R CB 2.262 32.324 30.300 -0.398 0.000 1.207 111 R HN 0.408 nan 8.270 nan 0.000 0.463 112 Y N 1.411 121.555 120.300 -0.260 0.000 2.342 112 Y HA 0.436 4.986 4.550 -0.000 0.000 0.334 112 Y C -0.338 175.395 175.900 -0.280 0.000 1.067 112 Y CA -1.289 56.808 58.100 -0.005 0.000 1.128 112 Y CB 0.958 39.482 38.460 0.107 0.000 1.200 112 Y HN 0.390 nan 8.280 nan 0.000 0.464 113 F N 3.850 124.071 119.950 0.452 0.000 2.445 113 F HA 0.419 4.946 4.527 -0.000 0.000 0.348 113 F C -0.921 175.162 175.800 0.470 0.000 1.125 113 F CA -0.805 57.401 58.000 0.344 0.000 0.983 113 F CB 0.780 39.889 39.000 0.181 0.000 1.198 113 F HN 0.180 nan 8.300 nan 0.000 0.436 114 F N 2.581 122.687 119.950 0.259 0.000 2.443 114 F HA 0.464 4.991 4.527 -0.000 0.000 0.335 114 F C 0.228 176.114 175.800 0.142 0.000 1.104 114 F CA -1.148 56.948 58.000 0.159 0.000 1.013 114 F CB 1.360 40.390 39.000 0.050 0.000 1.136 114 F HN 0.314 nan 8.300 nan 0.000 0.470 115 E N 3.350 123.673 120.200 0.204 0.000 2.166 115 E HA 0.571 4.921 4.350 -0.000 0.000 0.275 115 E C -0.800 175.884 176.600 0.139 0.000 0.941 115 E CA -0.511 55.981 56.400 0.153 0.000 0.784 115 E CB 2.244 32.006 29.700 0.104 0.000 1.115 115 E HN 0.390 nan 8.360 nan 0.000 0.399 116 V N 0.091 120.118 119.914 0.187 0.000 3.040 116 V HA 0.736 4.856 4.120 -0.000 0.000 0.312 116 V C -0.378 175.952 176.094 0.393 0.000 1.115 116 V CA -1.158 61.306 62.300 0.273 0.000 0.998 116 V CB 2.622 34.627 31.823 0.302 0.000 1.042 116 V HN 0.649 nan 8.190 nan 0.000 0.433 117 R N 1.629 122.371 120.500 0.403 0.000 2.673 117 R HA 0.531 4.871 4.340 -0.000 0.000 0.281 117 R C -0.807 175.498 176.300 0.008 0.000 0.991 117 R CA -0.824 55.413 56.100 0.228 0.000 0.896 117 R CB 2.272 32.627 30.300 0.091 0.000 1.201 117 R HN 0.972 nan 8.270 nan 0.000 0.457 118 R N 2.461 122.696 120.500 -0.440 0.000 2.296 118 R HA 0.103 4.442 4.340 -0.000 0.000 0.323 118 R C -0.400 175.673 176.300 -0.378 0.000 1.067 118 R CA 0.349 55.941 56.100 -0.847 0.000 0.946 118 R CB 0.603 30.319 30.300 -0.974 0.000 0.991 118 R HN 0.776 nan 8.270 nan 0.000 0.448 119 T N -0.319 114.065 114.554 -0.284 0.000 2.927 119 T HA 0.306 4.656 4.350 -0.000 0.000 0.286 119 T C 1.339 175.954 174.700 -0.142 0.000 1.040 119 T CA -0.155 61.853 62.100 -0.152 0.000 1.010 119 T CB 1.610 70.435 68.868 -0.071 0.000 1.177 119 T HN 0.532 nan 8.240 nan 0.000 0.546 120 E N -0.183 119.963 120.200 -0.090 0.000 2.265 120 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 120 E C 1.772 178.339 176.600 -0.055 0.000 0.996 120 E CA 1.315 57.673 56.400 -0.070 0.000 0.832 120 E CB -0.712 28.960 29.700 -0.047 0.000 0.756 120 E HN 0.529 nan 8.360 nan 0.000 0.491 121 K N -0.732 119.642 120.400 -0.043 0.000 2.493 121 K HA 0.500 4.819 4.320 -0.000 0.000 0.207 121 K C 0.658 177.247 176.600 -0.017 0.000 1.033 121 K CA 0.317 56.593 56.287 -0.019 0.000 1.161 121 K CB -0.285 32.217 32.500 0.004 0.000 0.873 121 K HN 1.189 nan 8.250 nan 0.000 0.491 122 G N 0.278 109.040 108.800 -0.062 0.000 2.631 122 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.504 122 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.504 122 G C -0.880 173.975 174.900 -0.075 0.000 1.306 122 G CA -0.750 44.313 45.100 -0.062 0.000 0.897 122 G HN 0.379 nan 8.290 nan 0.000 0.520 123 W N 1.191 122.503 121.300 0.020 0.000 2.210 123 W HA 0.586 5.246 4.660 -0.000 0.000 0.330 123 W C 0.785 177.316 176.519 0.020 0.000 1.334 123 W CA 0.157 57.519 57.345 0.029 0.000 1.227 123 W CB 0.775 30.259 29.460 0.041 0.000 1.178 123 W HN 0.371 nan 8.180 nan 0.000 0.560 124 K N 2.064 122.621 120.400 0.262 0.000 2.477 124 K HA 0.659 4.979 4.320 -0.000 0.000 0.255 124 K C -0.830 175.837 176.600 0.112 0.000 0.952 124 K CA -1.139 55.228 56.287 0.133 0.000 0.826 124 K CB 1.836 34.389 32.500 0.089 0.000 1.331 124 K HN 0.419 nan 8.250 nan 0.000 0.437 125 A N 0.872 123.661 122.820 -0.052 0.000 2.320 125 A HA 0.328 4.648 4.320 -0.000 0.000 0.287 125 A C 1.005 178.617 177.584 0.046 0.000 1.181 125 A CA -0.022 51.929 52.037 -0.143 0.000 0.831 125 A CB -0.087 18.471 19.000 -0.738 0.000 1.102 125 A HN 0.773 nan 8.150 nan 0.000 0.513 126 T N -0.176 114.415 114.554 0.061 0.000 3.037 126 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 126 T C 0.675 175.419 174.700 0.074 0.000 1.073 126 T CA 0.310 62.464 62.100 0.089 0.000 1.091 126 T CB -0.027 68.886 68.868 0.075 0.000 0.935 126 T HN 0.713 nan 8.240 nan 0.000 0.488 127 R N -0.351 120.170 120.500 0.035 0.000 2.561 127 R HA 0.482 4.822 4.340 -0.000 0.000 0.266 127 R C -2.525 173.768 176.300 -0.011 0.000 1.091 127 R CA -0.863 55.248 56.100 0.019 0.000 0.927 127 R CB 1.653 31.963 30.300 0.017 0.000 1.240 127 R HN 0.226 nan 8.270 nan 0.000 0.449 128 Y N 3.229 123.395 120.300 -0.223 0.000 2.354 128 Y HA 0.502 5.052 4.550 -0.000 0.000 0.330 128 Y C -1.323 174.406 175.900 -0.286 0.000 1.011 128 Y CA -0.388 57.518 58.100 -0.323 0.000 1.099 128 Y CB 1.740 39.889 38.460 -0.517 0.000 1.179 128 Y HN 0.771 nan 8.280 nan 0.000 0.442 132 F N -0.183 119.800 119.950 0.056 0.000 2.422 132 F HA 0.593 5.120 4.527 -0.000 0.000 0.333 132 F C 0.555 176.343 175.800 -0.020 0.000 1.095 132 F CA -0.608 57.402 58.000 0.017 0.000 1.038 132 F CB 1.303 40.311 39.000 0.015 0.000 1.156 132 F HN 0.163 nan 8.300 nan 0.000 0.483 136 L N 1.209 122.120 121.223 -0.521 0.000 2.559 136 L HA 0.400 4.740 4.340 -0.000 0.000 0.282 136 L C 0.232 177.042 176.870 -0.100 0.000 1.232 136 L CA 0.885 55.565 54.840 -0.268 0.000 0.885 136 L CB 0.475 42.373 42.059 -0.269 0.000 1.131 136 L HN 0.473 nan 8.230 nan 0.000 0.498 137 S N 4.444 120.139 115.700 -0.008 0.000 2.420 137 S HA 0.734 5.204 4.470 -0.000 0.000 0.313 137 S C 0.154 174.776 174.600 0.037 0.000 1.079 137 S CA 0.287 58.492 58.200 0.009 0.000 1.104 137 S CB -0.380 62.832 63.200 0.021 0.000 0.969 137 S HN 1.516 nan 8.310 nan 0.000 0.471 138 G N 3.041 111.857 108.800 0.026 0.000 2.508 138 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.220 138 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.220 138 G C -0.203 174.726 174.900 0.048 0.000 1.287 138 G CA -0.205 44.919 45.100 0.042 0.000 0.916 138 G HN 1.065 nan 8.290 nan 0.000 0.574 139 T N -0.408 114.185 114.554 0.064 0.000 2.893 139 T HA 0.645 4.995 4.350 -0.000 0.000 0.291 139 T C 0.839 175.594 174.700 0.091 0.000 1.028 139 T CA -0.323 61.816 62.100 0.065 0.000 0.995 139 T CB 1.292 70.188 68.868 0.047 0.000 1.051 139 T HN 0.777 nan 8.240 nan 0.000 0.470 140 L N 2.956 124.238 121.223 0.097 0.000 2.700 140 L HA 0.257 4.597 4.340 -0.000 0.000 0.234 140 L C 1.280 178.189 176.870 0.064 0.000 1.156 140 L CA -0.093 54.811 54.840 0.107 0.000 0.946 140 L CB 0.106 42.251 42.059 0.144 0.000 1.216 140 L HN 0.611 nan 8.230 nan 0.000 0.493 141 D N 0.648 121.077 120.400 0.048 0.000 2.182 141 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 141 D C 1.663 177.965 176.300 0.004 0.000 0.986 141 D CA 1.119 55.133 54.000 0.023 0.000 0.847 141 D CB 0.057 40.870 40.800 0.021 0.000 0.942 141 D HN 0.239 nan 8.370 nan 0.000 0.467 142 N N -0.158 118.552 118.700 0.016 0.000 2.512 142 N HA -0.008 4.732 4.740 -0.000 0.000 0.183 142 N C 1.104 176.579 175.510 -0.058 0.000 1.073 142 N CA 0.475 53.523 53.050 -0.003 0.000 0.911 142 N CB 0.346 38.852 38.487 0.031 0.000 0.964 142 N HN 0.113 nan 8.380 nan 0.000 0.447 143 A N -0.104 122.673 122.820 -0.072 0.000 2.390 143 A HA 0.166 4.486 4.320 -0.000 0.000 0.232 143 A C 0.958 178.409 177.584 -0.222 0.000 1.233 143 A CA 0.030 51.933 52.037 -0.222 0.000 0.907 143 A CB 0.483 19.429 19.000 -0.090 0.000 0.967 143 A HN 0.022 nan 8.150 nan 0.000 0.512 144 K N 0.000 120.343 120.400 -0.095 0.000 2.780 144 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 144 K CA 0.000 56.254 56.287 -0.055 0.000 0.838 144 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 144 K HN 0.000 nan 8.250 nan 0.000 0.543