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 3dxg_1_B 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 0.000 176.612 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.017 0.000 1.064 2 E N 2.239 122.452 120.200 0.022 0.000 2.290 2 E HA 0.072 4.417 4.350 -0.009 0.000 0.277 2 E C -0.320 176.300 176.600 0.034 0.000 1.035 2 E CA -0.249 56.168 56.400 0.027 0.000 0.873 2 E CB 0.807 30.523 29.700 0.027 0.000 1.029 2 E HN 0.502 nan 8.360 nan 0.000 0.419 3 T N 1.510 116.087 114.554 0.038 0.000 2.856 3 T HA 0.233 4.578 4.350 -0.009 0.000 0.306 3 T C 1.242 175.978 174.700 0.059 0.000 1.062 3 T CA -0.114 62.012 62.100 0.042 0.000 1.083 3 T CB 1.540 70.431 68.868 0.039 0.000 0.984 3 T HN 0.512 nan 8.240 nan 0.000 0.542 4 A N 2.111 124.967 122.820 0.061 0.000 1.908 4 A HA 0.134 4.449 4.320 -0.009 0.000 0.218 4 A C 2.698 180.352 177.584 0.118 0.000 1.181 4 A CA 1.938 54.026 52.037 0.086 0.000 0.627 4 A CB -1.562 17.478 19.000 0.067 0.000 0.818 4 A HN 1.307 nan 8.150 nan 0.000 0.445 5 A N -0.215 122.653 122.820 0.080 0.000 1.902 5 A HA 0.135 4.450 4.320 -0.009 0.000 0.217 5 A C 2.507 180.183 177.584 0.153 0.000 1.181 5 A CA 2.202 54.293 52.037 0.089 0.000 0.623 5 A CB -1.004 18.016 19.000 0.033 0.000 0.818 5 A HN 1.083 nan 8.150 nan 0.000 0.443 6 A N -0.343 122.542 122.820 0.109 0.000 1.898 6 A HA -0.143 4.171 4.320 -0.009 0.000 0.216 6 A C 2.124 179.771 177.584 0.105 0.000 1.181 6 A CA 1.941 54.037 52.037 0.099 0.000 0.620 6 A CB -0.451 18.586 19.000 0.063 0.000 0.819 6 A HN 0.557 nan 8.150 nan 0.000 0.442 7 K N -1.383 119.081 120.400 0.106 0.000 2.063 7 K HA -0.184 4.131 4.320 -0.009 0.000 0.208 7 K C 1.782 178.446 176.600 0.106 0.000 1.048 7 K CA 1.740 58.078 56.287 0.085 0.000 0.928 7 K CB -0.346 32.205 32.500 0.086 0.000 0.713 7 K HN 0.428 nan 8.250 nan 0.000 0.442 8 F N 2.070 122.064 119.950 0.074 0.000 2.134 8 F HA -0.170 4.353 4.527 -0.007 0.000 0.299 8 F C 1.851 177.715 175.800 0.106 0.000 1.097 8 F CA 1.690 59.777 58.000 0.146 0.000 1.264 8 F CB 0.049 39.135 39.000 0.143 0.000 1.001 8 F HN 0.134 nan 8.300 nan 0.000 0.479 9 E N -0.066 120.287 120.200 0.254 0.000 2.077 9 E HA -0.259 4.086 4.350 -0.009 0.000 0.193 9 E C 2.317 178.924 176.600 0.011 0.000 0.989 9 E CA 1.155 57.642 56.400 0.145 0.000 0.800 9 E CB -0.314 29.486 29.700 0.166 0.000 0.746 9 E HN 0.407 nan 8.360 nan 0.000 0.452 10 R N 1.032 121.529 120.500 -0.006 0.000 2.081 10 R HA -0.168 4.167 4.340 -0.009 0.000 0.235 10 R C 2.114 178.350 176.300 -0.105 0.000 1.131 10 R CA 1.577 57.658 56.100 -0.032 0.000 0.960 10 R CB 0.077 30.361 30.300 -0.026 0.000 0.856 10 R HN 0.193 nan 8.270 nan 0.000 0.436 11 Q N -1.626 117.987 119.800 -0.312 0.000 2.269 11 Q HA -0.053 4.282 4.340 -0.009 0.000 0.201 11 Q C 0.859 176.237 176.000 -1.037 0.000 0.946 11 Q CA 0.750 56.145 55.803 -0.678 0.000 0.877 11 Q CB 0.520 28.687 28.738 -0.951 0.000 0.963 11 Q HN 0.575 nan 8.270 nan 0.000 0.472 12 H N -1.991 116.772 119.070 -0.512 0.000 3.360 12 H HA 0.253 4.804 4.556 -0.008 0.000 0.262 12 H C 0.005 175.160 175.328 -0.289 0.000 1.149 12 H CA -0.004 55.638 56.048 -0.677 0.000 1.181 12 H CB 0.976 30.042 29.762 -1.160 0.000 1.564 12 H HN 0.078 nan 8.280 nan 0.000 0.565 13 M N 1.533 121.134 119.600 0.002 0.000 2.129 13 M HA 0.221 4.696 4.480 -0.009 0.000 0.348 13 M C -0.584 175.816 176.300 0.168 0.000 1.116 13 M CA -0.278 55.088 55.300 0.110 0.000 1.022 13 M CB 1.474 34.150 32.600 0.125 0.000 1.599 13 M HN -0.021 nan 8.290 nan 0.000 0.449 14 D N 1.185 121.693 120.400 0.180 0.000 2.429 14 D HA 0.321 4.956 4.640 -0.009 0.000 0.255 14 D C 0.201 176.644 176.300 0.237 0.000 1.257 14 D CA -0.023 54.084 54.000 0.178 0.000 0.890 14 D CB 0.863 41.768 40.800 0.175 0.000 1.267 14 D HN 0.421 nan 8.370 nan 0.000 0.521 15 S N 0.069 115.858 115.700 0.147 0.000 2.453 15 S HA -0.143 4.322 4.470 -0.009 0.000 0.231 15 S C 2.128 176.784 174.600 0.094 0.000 1.005 15 S CA 0.954 59.232 58.200 0.129 0.000 0.949 15 S CB -0.052 63.203 63.200 0.091 0.000 0.774 15 S HN 0.644 nan 8.310 nan 0.000 0.510 16 S N 1.657 117.399 115.700 0.070 0.000 2.378 16 S HA -0.162 4.303 4.470 -0.009 0.000 0.229 16 S C 0.997 175.591 174.600 -0.011 0.000 1.052 16 S CA 1.460 59.674 58.200 0.024 0.000 1.084 16 S CB -0.974 62.233 63.200 0.012 0.000 0.950 16 S HN 0.472 nan 8.310 nan 0.000 0.440 17 T N 1.025 115.543 114.554 -0.059 0.000 2.942 17 T HA 0.596 4.941 4.350 -0.009 0.000 0.289 17 T C 1.224 175.818 174.700 -0.176 0.000 1.044 17 T CA -0.213 61.804 62.100 -0.139 0.000 1.023 17 T CB 1.785 70.525 68.868 -0.213 0.000 1.123 17 T HN 0.408 nan 8.240 nan 0.000 0.512 18 S N -0.443 115.169 115.700 -0.147 0.000 2.461 18 S HA 0.422 4.887 4.470 -0.009 0.000 0.228 18 S C 0.718 175.209 174.600 -0.182 0.000 1.005 18 S CA 0.174 58.314 58.200 -0.100 0.000 0.942 18 S CB -0.161 63.005 63.200 -0.057 0.000 0.776 18 S HN 1.104 nan 8.310 nan 0.000 0.514 19 A N 0.130 122.736 122.820 -0.357 0.000 2.601 19 A HA 0.792 5.107 4.320 -0.009 0.000 0.291 19 A C -0.499 176.746 177.584 -0.565 0.000 1.075 19 A CA -0.556 51.238 52.037 -0.405 0.000 0.671 19 A CB 0.291 19.182 19.000 -0.182 0.000 1.277 19 A HN 0.952 nan 8.150 nan 0.000 0.417 20 A N 0.567 123.041 122.820 -0.577 0.000 2.498 20 A HA 0.499 4.814 4.320 -0.009 0.000 0.239 20 A C 1.203 178.593 177.584 -0.323 0.000 1.068 20 A CA 0.648 52.243 52.037 -0.735 0.000 0.766 20 A CB -0.208 18.362 19.000 -0.718 0.000 1.003 20 A HN 1.227 nan 8.150 nan 0.000 0.497 21 S N 0.640 116.241 115.700 -0.165 0.000 2.335 21 S HA -0.007 4.458 4.470 -0.009 0.000 0.216 21 S C 1.318 175.909 174.600 -0.014 0.000 1.032 21 S CA 1.371 59.547 58.200 -0.041 0.000 1.000 21 S CB -0.319 62.903 63.200 0.037 0.000 0.928 21 S HN 1.149 nan 8.310 nan 0.000 0.434 22 S N 0.385 116.108 115.700 0.039 0.000 2.874 22 S HA 0.433 4.898 4.470 -0.009 0.000 0.318 22 S C 0.897 175.536 174.600 0.064 0.000 1.109 22 S CA -0.046 58.176 58.200 0.036 0.000 0.878 22 S CB 1.140 64.361 63.200 0.036 0.000 1.307 22 S HN 0.316 nan 8.310 nan 0.000 0.592 23 S N -0.176 115.558 115.700 0.057 0.000 2.561 23 S HA 0.008 4.473 4.470 -0.009 0.000 0.225 23 S C 1.058 175.717 174.600 0.098 0.000 0.977 23 S CA 0.921 59.165 58.200 0.074 0.000 0.926 23 S CB -0.844 62.388 63.200 0.053 0.000 0.769 23 S HN 0.703 nan 8.310 nan 0.000 0.533 24 N N 0.351 119.104 118.700 0.088 0.000 2.336 24 N HA 0.073 4.808 4.740 -0.009 0.000 0.189 24 N C 1.007 176.563 175.510 0.077 0.000 1.113 24 N CA -0.095 53.000 53.050 0.074 0.000 0.858 24 N CB -0.483 38.028 38.487 0.041 0.000 0.970 24 N HN 0.530 nan 8.380 nan 0.000 0.471 25 Y N 0.297 120.586 120.300 -0.017 0.000 2.053 25 Y HA -0.362 4.183 4.550 -0.009 0.000 0.277 25 Y C 2.183 178.044 175.900 -0.064 0.000 1.159 25 Y CA 1.999 60.067 58.100 -0.053 0.000 1.125 25 Y CB -0.683 37.746 38.460 -0.052 0.000 0.969 25 Y HN 0.160 nan 8.280 nan 0.000 0.492 26 c N 0.939 119.607 118.600 0.114 0.000 2.432 26 c HA -0.203 4.362 4.570 -0.009 0.000 0.277 26 c C 2.530 176.543 174.090 -0.128 0.000 1.249 26 c CA 1.338 57.655 56.329 -0.019 0.000 1.725 26 c CB -1.436 41.146 42.510 0.120 0.000 2.028 26 c HN 0.657 nan 8.230 nan 0.000 0.477 27 N N 0.544 119.268 118.700 0.040 0.000 2.094 27 N HA -0.175 4.559 4.740 -0.009 0.000 0.191 27 N C 1.855 177.343 175.510 -0.037 0.000 1.023 27 N CA 1.207 54.310 53.050 0.089 0.000 0.857 27 N CB -0.646 37.906 38.487 0.110 0.000 1.013 27 N HN 0.605 nan 8.380 nan 0.000 0.426 28 Q N 0.050 119.781 119.800 -0.115 0.000 2.046 28 Q HA -0.007 4.328 4.340 -0.009 0.000 0.200 28 Q C 1.815 177.651 176.000 -0.274 0.000 0.975 28 Q CA 0.921 56.621 55.803 -0.171 0.000 0.836 28 Q CB -0.002 28.628 28.738 -0.181 0.000 0.896 28 Q HN 0.262 nan 8.270 nan 0.000 0.428 29 M N -0.096 119.219 119.600 -0.476 0.000 2.132 29 M HA -0.116 4.358 4.480 -0.009 0.000 0.263 29 M C 2.121 178.247 176.300 -0.290 0.000 1.065 29 M CA 1.073 56.010 55.300 -0.605 0.000 1.122 29 M CB -0.804 31.063 32.600 -1.222 0.000 1.365 29 M HN 0.227 nan 8.290 nan 0.000 0.411 30 M N -0.200 119.267 119.600 -0.222 0.000 2.213 30 M HA -0.190 4.284 4.480 -0.009 0.000 0.263 30 M C 2.039 178.294 176.300 -0.075 0.000 1.062 30 M CA 1.427 56.631 55.300 -0.161 0.000 1.105 30 M CB -1.310 31.019 32.600 -0.451 0.000 1.385 30 M HN 0.291 nan 8.290 nan 0.000 0.417 31 K N 0.729 121.087 120.400 -0.070 0.000 1.984 31 K HA -0.127 4.188 4.320 -0.009 0.000 0.209 31 K C 2.032 178.602 176.600 -0.050 0.000 1.046 31 K CA 2.007 58.274 56.287 -0.033 0.000 0.934 31 K CB -0.029 32.453 32.500 -0.029 0.000 0.717 31 K HN 0.367 nan 8.250 nan 0.000 0.438 32 S N 0.287 115.932 115.700 -0.091 0.000 2.474 32 S HA -0.004 4.460 4.470 -0.009 0.000 0.235 32 S C 1.482 176.041 174.600 -0.069 0.000 0.997 32 S CA 0.422 58.569 58.200 -0.087 0.000 0.949 32 S CB -0.053 63.071 63.200 -0.126 0.000 0.766 32 S HN 0.238 nan 8.310 nan 0.000 0.517 33 R N 1.309 121.775 120.500 -0.057 0.000 2.393 33 R HA 0.285 4.620 4.340 -0.009 0.000 0.244 33 R C -0.186 176.100 176.300 -0.024 0.000 0.920 33 R CA -0.075 56.010 56.100 -0.024 0.000 1.076 33 R CB -0.894 29.430 30.300 0.040 0.000 1.119 33 R HN 0.370 nan 8.270 nan 0.000 0.524 34 N N 0.616 119.305 118.700 -0.020 0.000 2.780 34 N HA -0.162 4.573 4.740 -0.009 0.000 0.248 34 N C 0.113 175.620 175.510 -0.005 0.000 1.102 34 N CA 0.573 53.620 53.050 -0.006 0.000 0.697 34 N CB -1.515 36.968 38.487 -0.006 0.000 1.028 34 N HN 0.290 nan 8.380 nan 0.000 0.554 35 L N -0.559 120.660 121.223 -0.007 0.000 2.667 35 L HA 0.170 4.505 4.340 -0.009 0.000 0.232 35 L C 1.326 178.229 176.870 0.054 0.000 1.138 35 L CA 0.876 55.710 54.840 -0.010 0.000 0.921 35 L CB 0.214 42.234 42.059 -0.066 0.000 1.180 35 L HN 0.263 nan 8.230 nan 0.000 0.487 36 T N -5.666 108.941 114.554 0.089 0.000 3.337 36 T HA 0.144 4.489 4.350 -0.009 0.000 0.299 36 T C 1.235 176.061 174.700 0.210 0.000 0.998 36 T CA -0.454 61.752 62.100 0.177 0.000 0.948 36 T CB 0.451 69.442 68.868 0.204 0.000 1.170 36 T HN -0.103 nan 8.240 nan 0.000 0.508 37 K N 1.697 122.176 120.400 0.132 0.000 1.995 37 K HA -0.006 4.308 4.320 -0.009 0.000 0.207 37 K C 0.911 177.620 176.600 0.181 0.000 1.041 37 K CA 1.571 57.939 56.287 0.134 0.000 0.942 37 K CB -0.111 32.426 32.500 0.061 0.000 0.731 37 K HN 0.270 nan 8.250 nan 0.000 0.439 38 D N -0.040 120.370 120.400 0.016 0.000 2.324 38 D HA 0.015 4.650 4.640 -0.009 0.000 0.212 38 D C 0.194 176.091 176.300 -0.672 0.000 0.984 38 D CA 0.482 54.388 54.000 -0.156 0.000 0.885 38 D CB 0.504 41.237 40.800 -0.111 0.000 0.996 38 D HN 0.227 nan 8.370 nan 0.000 0.505 39 R N -1.302 118.915 120.500 -0.472 0.000 2.752 39 R HA 0.528 4.863 4.340 -0.009 0.000 0.271 39 R C -1.275 174.972 176.300 -0.089 0.000 1.026 39 R CA -0.703 55.084 56.100 -0.522 0.000 0.901 39 R CB 0.410 30.513 30.300 -0.327 0.000 1.243 39 R HN -0.225 nan 8.270 nan 0.000 0.463 40 c N 1.434 120.047 118.600 0.022 0.000 2.442 40 c HA 0.355 4.920 4.570 -0.009 0.000 0.362 40 c C 0.288 174.449 174.090 0.118 0.000 1.242 40 c CA -0.494 55.919 56.329 0.141 0.000 1.741 40 c CB -0.538 42.023 42.510 0.085 0.000 2.378 40 c HN 0.727 nan 8.230 nan 0.000 0.549 41 K N 4.740 125.237 120.400 0.161 0.000 2.419 41 K HA 0.069 4.384 4.320 -0.009 0.000 0.282 41 K C -1.580 175.145 176.600 0.207 0.000 1.056 41 K CA -0.702 55.655 56.287 0.116 0.000 1.035 41 K CB 0.738 33.266 32.500 0.047 0.000 0.921 41 K HN 0.367 nan 8.250 nan 0.000 0.472 42 P HA -0.084 nan 4.420 nan 0.000 0.217 42 P C -0.571 176.835 177.300 0.176 0.000 1.151 42 P CA 0.485 63.663 63.100 0.129 0.000 0.828 42 P CB 0.374 32.108 31.700 0.058 0.000 0.788 43 V N -0.230 119.749 119.914 0.109 0.000 2.623 43 V HA 0.508 4.623 4.120 -0.009 0.000 0.304 43 V C -0.782 175.300 176.094 -0.021 0.000 1.054 43 V CA -0.542 61.797 62.300 0.066 0.000 0.882 43 V CB 1.694 33.548 31.823 0.051 0.000 1.002 43 V HN -0.046 nan 8.190 nan 0.000 0.424 44 N N 1.656 120.294 118.700 -0.103 0.000 2.452 44 N HA 0.538 5.273 4.740 -0.009 0.000 0.277 44 N C -1.105 174.157 175.510 -0.415 0.000 1.078 44 N CA -0.261 52.615 53.050 -0.290 0.000 0.947 44 N CB 2.294 40.523 38.487 -0.430 0.000 1.655 44 N HN 0.604 nan 8.380 nan 0.000 0.490 45 T N 2.732 116.945 114.554 -0.569 0.000 2.794 45 T HA 0.513 4.858 4.350 -0.009 0.000 0.280 45 T C -0.882 173.364 174.700 -0.756 0.000 0.987 45 T CA -0.108 61.604 62.100 -0.648 0.000 0.993 45 T CB 0.206 68.487 68.868 -0.978 0.000 0.939 45 T HN 0.238 nan 8.240 nan 0.000 0.449 46 F N 1.656 121.432 119.950 -0.290 0.000 2.443 46 F HA 0.557 5.078 4.527 -0.009 0.000 0.335 46 F C 0.034 175.550 175.800 -0.473 0.000 1.104 46 F CA -1.049 56.776 58.000 -0.292 0.000 1.013 46 F CB 1.437 40.379 39.000 -0.097 0.000 1.136 46 F HN 0.179 nan 8.300 nan 0.000 0.470 47 V N 3.426 123.231 119.914 -0.181 0.000 2.398 47 V HA 0.259 4.374 4.120 -0.009 0.000 0.286 47 V C -0.284 175.701 176.094 -0.181 0.000 1.026 47 V CA -0.824 61.364 62.300 -0.187 0.000 0.868 47 V CB 1.029 32.876 31.823 0.040 0.000 0.982 47 V HN 0.627 nan 8.190 nan 0.000 0.443 48 H N 3.767 122.884 119.070 0.078 0.000 2.423 48 H HA 0.536 5.086 4.556 -0.009 0.000 0.227 48 H C -0.245 175.109 175.328 0.043 0.000 1.596 48 H CA -0.299 55.777 56.048 0.047 0.000 1.207 48 H CB 0.311 30.074 29.762 0.001 0.000 1.595 48 H HN 0.619 nan 8.280 nan 0.000 0.534 49 E N 0.661 120.940 120.200 0.132 0.000 2.433 49 E HA 0.235 4.580 4.350 -0.009 0.000 0.273 49 E C 0.023 176.680 176.600 0.094 0.000 0.950 49 E CA -0.792 55.668 56.400 0.099 0.000 0.796 49 E CB 1.947 31.696 29.700 0.082 0.000 1.330 49 E HN 0.359 nan 8.360 nan 0.000 0.455 50 S N 0.151 115.895 115.700 0.074 0.000 2.573 50 S HA 0.005 4.469 4.470 -0.009 0.000 0.277 50 S C 1.226 175.872 174.600 0.076 0.000 1.346 50 S CA -0.484 57.757 58.200 0.068 0.000 1.034 50 S CB 0.533 63.764 63.200 0.050 0.000 0.879 50 S HN 0.530 nan 8.310 nan 0.000 0.528 51 L N 2.454 123.723 121.223 0.077 0.000 2.042 51 L HA 0.000 4.335 4.340 -0.009 0.000 0.210 51 L C 2.605 179.508 176.870 0.055 0.000 1.076 51 L CA 2.423 57.313 54.840 0.084 0.000 0.749 51 L CB -1.617 40.489 42.059 0.079 0.000 0.893 51 L HN 0.961 nan 8.230 nan 0.000 0.432 52 A N -0.897 121.947 122.820 0.040 0.000 1.908 52 A HA -0.241 4.074 4.320 -0.009 0.000 0.218 52 A C 2.016 179.611 177.584 0.018 0.000 1.181 52 A CA 1.974 54.025 52.037 0.023 0.000 0.627 52 A CB -0.866 18.147 19.000 0.022 0.000 0.818 52 A HN 0.522 nan 8.150 nan 0.000 0.445 53 D N -0.522 119.896 120.400 0.031 0.000 2.144 53 D HA -0.081 4.554 4.640 -0.009 0.000 0.199 53 D C 2.041 178.353 176.300 0.020 0.000 0.984 53 D CA 1.315 55.332 54.000 0.028 0.000 0.834 53 D CB -0.273 40.552 40.800 0.040 0.000 0.955 53 D HN 0.222 nan 8.370 nan 0.000 0.465 54 V N 0.667 120.605 119.914 0.041 0.000 2.379 54 V HA -0.219 3.896 4.120 -0.009 0.000 0.245 54 V C 2.384 178.457 176.094 -0.034 0.000 1.044 54 V CA 1.441 63.768 62.300 0.045 0.000 1.036 54 V CB -0.511 31.398 31.823 0.143 0.000 0.664 54 V HN 0.190 nan 8.190 nan 0.000 0.453 55 Q N 0.156 119.932 119.800 -0.041 0.000 2.135 55 Q HA -0.186 4.149 4.340 -0.009 0.000 0.204 55 Q C 2.323 178.253 176.000 -0.116 0.000 0.981 55 Q CA 1.727 57.470 55.803 -0.100 0.000 0.856 55 Q CB -0.452 28.248 28.738 -0.063 0.000 0.902 55 Q HN 0.668 nan 8.270 nan 0.000 0.425 56 A N 0.374 123.150 122.820 -0.074 0.000 2.125 56 A HA -0.101 4.214 4.320 -0.009 0.000 0.219 56 A C 2.197 179.700 177.584 -0.135 0.000 1.156 56 A CA 0.870 52.859 52.037 -0.080 0.000 0.671 56 A CB -0.406 18.572 19.000 -0.036 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -0.967 118.859 119.914 -0.146 0.000 2.594 57 V HA -0.293 3.822 4.120 -0.009 0.000 0.253 57 V C 2.289 178.216 176.094 -0.279 0.000 1.069 57 V CA 1.776 63.969 62.300 -0.178 0.000 1.082 57 V CB -1.107 30.647 31.823 -0.116 0.000 0.680 57 V HN 0.724 nan 8.190 nan 0.000 0.469 58 c N -0.140 118.229 118.600 -0.385 0.000 2.466 58 c HA -0.029 4.536 4.570 -0.009 0.000 0.283 58 c C 2.340 175.990 174.090 -0.734 0.000 1.472 58 c CA 0.892 56.774 56.329 -0.745 0.000 1.765 58 c CB -1.371 40.768 42.510 -0.619 0.000 1.724 58 c HN 0.540 nan 8.230 nan 0.000 0.560 59 S N -0.412 115.073 115.700 -0.358 0.000 2.602 59 S HA 0.127 4.591 4.470 -0.009 0.000 0.240 59 S C 0.798 175.320 174.600 -0.130 0.000 0.992 59 S CA -0.113 57.974 58.200 -0.187 0.000 0.971 59 S CB 0.182 63.330 63.200 -0.086 0.000 0.855 59 S HN 0.696 nan 8.310 nan 0.000 0.481 60 Q N 1.278 120.943 119.800 -0.224 0.000 3.071 60 Q HA 0.356 4.691 4.340 -0.009 0.000 0.204 60 Q C 0.033 175.925 176.000 -0.180 0.000 1.165 60 Q CA -0.682 54.779 55.803 -0.571 0.000 0.372 60 Q CB 0.300 28.404 28.738 -1.057 0.000 5.650 60 Q HN 0.047 nan 8.270 nan 0.000 0.309 61 K N 2.361 122.623 120.400 -0.231 0.000 2.292 61 K HA 0.072 4.386 4.320 -0.009 0.000 0.290 61 K C -0.604 176.005 176.600 0.014 0.000 1.083 61 K CA 0.039 56.373 56.287 0.077 0.000 0.918 61 K CB 0.079 32.661 32.500 0.136 0.000 1.089 61 K HN 0.369 nan 8.250 nan 0.000 0.473 62 N N 3.879 122.560 118.700 -0.030 0.000 2.452 62 N HA 0.052 4.787 4.740 -0.009 0.000 0.266 62 N C -0.667 174.690 175.510 -0.255 0.000 1.209 62 N CA -0.302 52.526 53.050 -0.369 0.000 0.929 62 N CB 0.647 38.988 38.487 -0.243 0.000 1.063 62 N HN 0.355 nan 8.380 nan 0.000 0.472 63 V N 0.571 120.290 119.914 -0.325 0.000 3.130 63 V HA 0.803 4.918 4.120 -0.009 0.000 0.310 63 V C -0.128 175.852 176.094 -0.190 0.000 1.158 63 V CA -1.187 60.998 62.300 -0.192 0.000 1.029 63 V CB 1.042 32.782 31.823 -0.139 0.000 1.057 63 V HN 0.682 nan 8.190 nan 0.000 0.436 64 A N 1.088 123.834 122.820 -0.122 0.000 2.407 64 A HA 0.561 4.875 4.320 -0.009 0.000 0.248 64 A C 0.469 178.002 177.584 -0.086 0.000 1.082 64 A CA -0.017 51.962 52.037 -0.097 0.000 0.785 64 A CB -0.189 18.772 19.000 -0.065 0.000 1.020 64 A HN 1.233 nan 8.150 nan 0.000 0.489 65 c N 1.348 119.906 118.600 -0.071 0.000 2.500 65 c HA 0.238 4.803 4.570 -0.009 0.000 0.367 65 c C 2.063 176.137 174.090 -0.027 0.000 1.283 65 c CA -0.583 55.721 56.329 -0.043 0.000 2.456 65 c CB 0.445 42.936 42.510 -0.032 0.000 2.457 65 c HN 1.046 nan 8.230 nan 0.000 0.632 66 K N 1.537 121.934 120.400 -0.005 0.000 2.113 66 K HA -0.194 4.121 4.320 -0.009 0.000 0.208 66 K C 1.450 178.044 176.600 -0.010 0.000 1.047 66 K CA 2.105 58.393 56.287 0.001 0.000 0.928 66 K CB -0.246 32.272 32.500 0.030 0.000 0.716 66 K HN 0.785 nan 8.250 nan 0.000 0.446 67 N N -0.361 118.325 118.700 -0.024 0.000 2.521 67 N HA -0.027 4.708 4.740 -0.009 0.000 0.188 67 N C 0.982 176.474 175.510 -0.030 0.000 1.146 67 N CA 1.084 54.114 53.050 -0.033 0.000 0.893 67 N CB 0.365 38.818 38.487 -0.056 0.000 0.975 67 N HN 0.277 nan 8.380 nan 0.000 0.451 68 G N -0.975 107.808 108.800 -0.029 0.000 2.225 68 G HA2 -0.328 3.627 3.960 -0.009 0.000 0.254 68 G HA3 -0.328 3.627 3.960 -0.009 0.000 0.254 68 G C -0.107 174.774 174.900 -0.033 0.000 0.988 68 G CA 0.297 45.380 45.100 -0.029 0.000 0.625 68 G HN 0.528 nan 8.290 nan 0.000 0.527 69 Q N 0.194 119.973 119.800 -0.035 0.000 2.443 69 Q HA 0.488 4.823 4.340 -0.009 0.000 0.232 69 Q C 1.243 177.215 176.000 -0.047 0.000 1.026 69 Q CA 0.808 56.591 55.803 -0.033 0.000 0.924 69 Q CB 0.513 29.234 28.738 -0.028 0.000 1.256 69 Q HN 0.490 nan 8.270 nan 0.000 0.519 70 T N -2.313 112.213 114.554 -0.046 0.000 3.293 70 T HA 0.101 4.445 4.350 -0.009 0.000 0.276 70 T C 0.165 174.803 174.700 -0.103 0.000 1.003 70 T CA -0.609 61.442 62.100 -0.082 0.000 0.916 70 T CB -0.251 68.575 68.868 -0.069 0.000 1.134 70 T HN 0.614 nan 8.240 nan 0.000 0.530 71 N N 0.383 119.049 118.700 -0.055 0.000 2.378 71 N HA 0.145 4.880 4.740 -0.009 0.000 0.243 71 N C -0.338 175.138 175.510 -0.057 0.000 1.137 71 N CA -0.425 52.635 53.050 0.017 0.000 0.862 71 N CB -0.659 37.906 38.487 0.129 0.000 1.116 71 N HN 0.312 nan 8.380 nan 0.000 0.499 72 c N 0.484 118.927 118.600 -0.261 0.000 2.365 72 c HA 0.583 5.148 4.570 -0.009 0.000 0.349 72 c C -0.717 173.025 174.090 -0.580 0.000 1.191 72 c CA -0.357 55.833 56.329 -0.231 0.000 2.114 72 c CB -0.156 42.267 42.510 -0.145 0.000 2.367 72 c HN 0.425 nan 8.230 nan 0.000 0.530 73 Y N 0.819 121.050 120.300 -0.114 0.000 2.433 73 Y HA 0.408 4.953 4.550 -0.009 0.000 0.337 73 Y C -0.031 175.782 175.900 -0.145 0.000 1.026 73 Y CA -0.396 57.629 58.100 -0.124 0.000 1.037 73 Y CB 1.062 39.437 38.460 -0.141 0.000 1.245 73 Y HN 0.576 nan 8.280 nan 0.000 0.443 74 Q N 2.535 122.322 119.800 -0.022 0.000 2.257 74 Q HA 0.406 4.741 4.340 -0.009 0.000 0.255 74 Q C -0.377 175.599 176.000 -0.040 0.000 0.920 74 Q CA -0.678 55.103 55.803 -0.035 0.000 0.927 74 Q CB 1.288 30.002 28.738 -0.040 0.000 1.229 74 Q HN 0.839 nan 8.270 nan 0.000 0.433 75 S N 3.459 119.163 115.700 0.007 0.000 2.549 75 S HA 0.013 4.478 4.470 -0.009 0.000 0.286 75 S C 0.538 175.260 174.600 0.205 0.000 1.314 75 S CA -0.321 57.894 58.200 0.025 0.000 1.062 75 S CB 0.289 63.528 63.200 0.065 0.000 0.865 75 S HN 0.622 nan 8.310 nan 0.000 0.498 76 Y N 2.364 122.754 120.300 0.151 0.000 2.242 76 Y HA 0.047 4.592 4.550 -0.009 0.000 0.291 76 Y C 1.689 177.746 175.900 0.261 0.000 1.137 76 Y CA 0.240 58.437 58.100 0.163 0.000 1.181 76 Y CB -0.865 37.651 38.460 0.094 0.000 0.989 76 Y HN 0.588 nan 8.280 nan 0.000 0.527 77 S N -0.217 115.670 115.700 0.312 0.000 2.617 77 S HA 0.328 4.793 4.470 -0.009 0.000 0.283 77 S C 0.328 174.832 174.600 -0.160 0.000 1.189 77 S CA -0.674 57.591 58.200 0.107 0.000 1.036 77 S CB 1.215 64.460 63.200 0.076 0.000 1.014 77 S HN 0.331 nan 8.310 nan 0.000 0.522 78 T N 0.331 114.649 114.554 -0.394 0.000 2.856 78 T HA 0.521 4.866 4.350 -0.009 0.000 0.306 78 T C -0.164 174.451 174.700 -0.141 0.000 1.062 78 T CA -0.381 61.467 62.100 -0.421 0.000 1.083 78 T CB -0.023 68.646 68.868 -0.332 0.000 0.984 78 T HN 0.491 nan 8.240 nan 0.000 0.542 79 M N 1.555 121.107 119.600 -0.080 0.000 2.572 79 M HA 0.373 4.848 4.480 -0.009 0.000 0.299 79 M C 0.094 176.403 176.300 0.015 0.000 1.205 79 M CA -0.919 54.378 55.300 -0.005 0.000 0.876 79 M CB 2.606 35.225 32.600 0.031 0.000 1.728 79 M HN 0.761 nan 8.290 nan 0.000 0.458 80 S N 3.103 118.830 115.700 0.044 0.000 2.488 80 S HA 0.573 5.038 4.470 -0.009 0.000 0.278 80 S C -0.632 174.007 174.600 0.065 0.000 1.259 80 S CA -0.546 57.702 58.200 0.080 0.000 1.061 80 S CB -0.284 62.992 63.200 0.126 0.000 0.910 80 S HN 0.551 nan 8.310 nan 0.000 0.491 81 I N 1.672 122.269 120.570 0.045 0.000 3.074 81 I HA 0.687 4.852 4.170 -0.009 0.000 0.310 81 I C -0.886 175.229 176.117 -0.004 0.000 1.153 81 I CA -0.820 60.433 61.300 -0.078 0.000 0.993 81 I CB 2.437 40.417 38.000 -0.033 0.000 1.237 81 I HN 0.328 nan 8.210 nan 0.000 0.443 82 T N 1.784 116.310 114.554 -0.047 0.000 2.809 82 T HA 0.351 4.696 4.350 -0.009 0.000 0.284 82 T C -1.061 173.681 174.700 0.070 0.000 0.992 82 T CA -0.365 61.787 62.100 0.086 0.000 0.957 82 T CB 0.958 69.934 68.868 0.181 0.000 0.942 82 T HN 0.490 nan 8.240 nan 0.000 0.439 83 D N 2.108 122.540 120.400 0.052 0.000 2.249 83 D HA 0.305 4.940 4.640 -0.009 0.000 0.246 83 D C -0.379 175.973 176.300 0.088 0.000 1.114 83 D CA -0.202 53.816 54.000 0.030 0.000 0.854 83 D CB 1.031 41.850 40.800 0.032 0.000 1.132 83 D HN 0.494 nan 8.370 nan 0.000 0.461 84 c N 3.462 122.103 118.600 0.068 0.000 2.264 84 c HA 0.526 5.091 4.570 -0.009 0.000 0.324 84 c C 0.605 174.796 174.090 0.168 0.000 1.267 84 c CA -0.803 55.593 56.329 0.111 0.000 1.618 84 c CB 0.004 42.505 42.510 -0.017 0.000 2.278 84 c HN 0.481 nan 8.230 nan 0.000 0.499 85 R N 2.235 122.893 120.500 0.264 0.000 2.575 85 R HA 0.339 4.674 4.340 -0.009 0.000 0.293 85 R C -0.335 176.112 176.300 0.244 0.000 0.983 85 R CA -0.333 55.912 56.100 0.242 0.000 0.887 85 R CB 1.151 31.523 30.300 0.121 0.000 1.184 85 R HN 0.893 nan 8.270 nan 0.000 0.445 86 E N 2.150 122.414 120.200 0.108 0.000 2.413 86 E HA -0.008 4.336 4.350 -0.009 0.000 0.263 86 E C -0.389 176.136 176.600 -0.125 0.000 1.015 86 E CA 0.013 56.252 56.400 -0.268 0.000 0.916 86 E CB 0.763 30.285 29.700 -0.298 0.000 0.947 86 E HN 0.644 nan 8.360 nan 0.000 0.440 87 T N 0.979 115.437 114.554 -0.160 0.000 2.860 87 T HA 0.215 4.560 4.350 -0.009 0.000 0.299 87 T C 1.262 175.923 174.700 -0.065 0.000 1.045 87 T CA -0.321 61.736 62.100 -0.073 0.000 1.071 87 T CB 1.430 70.263 68.868 -0.059 0.000 0.985 87 T HN 0.531 nan 8.240 nan 0.000 0.537 88 G N 0.307 109.087 108.800 -0.034 0.000 2.471 88 G HA2 -0.119 3.835 3.960 -0.009 0.000 0.219 88 G HA3 -0.119 3.835 3.960 -0.009 0.000 0.219 88 G C 1.517 176.400 174.900 -0.029 0.000 1.125 88 G CA 0.638 45.722 45.100 -0.026 0.000 0.775 88 G HN 0.952 nan 8.290 nan 0.000 0.548 89 S N -0.598 115.083 115.700 -0.033 0.000 2.556 89 S HA 0.288 4.753 4.470 -0.009 0.000 0.216 89 S C 1.091 175.666 174.600 -0.041 0.000 0.970 89 S CA 0.296 58.479 58.200 -0.029 0.000 0.912 89 S CB 0.185 63.372 63.200 -0.021 0.000 0.790 89 S HN 0.206 nan 8.310 nan 0.000 0.504 90 S N 1.869 117.528 115.700 -0.068 0.000 2.549 90 S HA 0.346 4.810 4.470 -0.009 0.000 0.283 90 S C -0.448 174.120 174.600 -0.053 0.000 1.320 90 S CA -0.275 57.870 58.200 -0.091 0.000 1.058 90 S CB 0.339 63.425 63.200 -0.189 0.000 0.882 90 S HN 0.540 nan 8.310 nan 0.000 0.498 91 K N 3.797 124.179 120.400 -0.029 0.000 2.581 91 K HA 0.168 4.482 4.320 -0.009 0.000 0.249 91 K C -1.512 175.116 176.600 0.047 0.000 0.966 91 K CA -0.739 55.558 56.287 0.016 0.000 0.811 91 K CB 0.985 33.489 32.500 0.007 0.000 1.223 91 K HN 0.745 nan 8.250 nan 0.000 0.438 92 Y N 5.877 126.158 120.300 -0.031 0.000 2.712 92 Y HA 0.017 4.567 4.550 -0.001 0.000 0.333 92 Y C -1.409 174.485 175.900 -0.010 0.000 1.225 92 Y CA -0.518 57.573 58.100 -0.015 0.000 1.499 92 Y CB 0.849 39.304 38.460 -0.007 0.000 1.288 92 Y HN 0.541 nan 8.280 nan 0.000 0.575 93 P HA 0.010 nan 4.420 nan 0.000 0.255 93 P C -0.759 176.337 177.300 -0.340 0.000 1.248 93 P CA 0.566 63.079 63.100 -0.978 0.000 0.807 93 P CB 0.351 31.561 31.700 -0.817 0.000 1.150 94 N N 0.691 119.288 118.700 -0.172 0.000 3.322 94 N HA 0.098 4.833 4.740 -0.009 0.000 0.290 94 N C -0.246 175.242 175.510 -0.036 0.000 1.297 94 N CA -0.167 52.835 53.050 -0.080 0.000 1.167 94 N CB -0.158 38.289 38.487 -0.067 0.000 1.434 94 N HN 0.108 nan 8.380 nan 0.000 0.526 95 c N 1.287 119.892 118.600 0.008 0.000 2.642 95 c HA 0.451 5.016 4.570 -0.009 0.000 0.420 95 c C 1.112 175.172 174.090 -0.051 0.000 1.349 95 c CA -0.600 55.725 56.329 -0.007 0.000 1.821 95 c CB -0.908 41.692 42.510 0.150 0.000 2.637 95 c HN 0.566 nan 8.230 nan 0.000 0.605 96 A N 3.428 126.096 122.820 -0.253 0.000 2.374 96 A HA 0.808 5.123 4.320 -0.009 0.000 0.305 96 A C -1.367 175.991 177.584 -0.376 0.000 1.053 96 A CA -0.376 51.564 52.037 -0.161 0.000 0.726 96 A CB 0.725 19.674 19.000 -0.085 0.000 1.229 96 A HN 0.803 nan 8.150 nan 0.000 0.431 97 Y N 1.159 121.480 120.300 0.035 0.000 2.499 97 Y HA 0.513 5.057 4.550 -0.010 0.000 0.347 97 Y C 0.228 176.158 175.900 0.049 0.000 0.987 97 Y CA -0.951 57.176 58.100 0.045 0.000 1.044 97 Y CB 1.974 40.470 38.460 0.059 0.000 1.245 97 Y HN 0.441 nan 8.280 nan 0.000 0.461 98 K N 1.732 122.256 120.400 0.207 0.000 2.183 98 K HA 0.395 4.709 4.320 -0.009 0.000 0.274 98 K C -0.748 175.955 176.600 0.172 0.000 1.009 98 K CA -0.364 56.013 56.287 0.150 0.000 0.888 98 K CB 1.434 33.991 32.500 0.095 0.000 1.078 98 K HN 0.636 nan 8.250 nan 0.000 0.459 99 T N 2.465 117.108 114.554 0.148 0.000 2.744 99 T HA 0.310 4.655 4.350 -0.009 0.000 0.291 99 T C -0.292 174.464 174.700 0.093 0.000 0.957 99 T CA -0.225 61.963 62.100 0.146 0.000 1.002 99 T CB 0.629 69.593 68.868 0.160 0.000 0.919 99 T HN 0.331 nan 8.240 nan 0.000 0.468 100 T N 4.561 119.165 114.554 0.084 0.000 2.890 100 T HA 0.313 4.658 4.350 -0.009 0.000 0.295 100 T C -0.215 174.509 174.700 0.040 0.000 0.993 100 T CA -0.822 61.310 62.100 0.053 0.000 0.979 100 T CB 1.266 70.166 68.868 0.054 0.000 0.967 100 T HN 0.495 nan 8.240 nan 0.000 0.441 101 Q N 1.627 121.438 119.800 0.017 0.000 2.293 101 Q HA 0.716 5.051 4.340 -0.009 0.000 0.251 101 Q C -0.317 175.697 176.000 0.023 0.000 0.930 101 Q CA -0.625 55.185 55.803 0.011 0.000 0.893 101 Q CB 1.336 30.062 28.738 -0.020 0.000 1.215 101 Q HN 0.809 nan 8.270 nan 0.000 0.425 102 A N 2.823 125.663 122.820 0.033 0.000 2.609 102 A HA 0.508 4.823 4.320 -0.009 0.000 0.291 102 A C -1.432 176.170 177.584 0.030 0.000 1.096 102 A CA -0.787 51.268 52.037 0.031 0.000 0.684 102 A CB 1.674 20.696 19.000 0.037 0.000 1.282 102 A HN 0.785 nan 8.150 nan 0.000 0.412 103 N N 0.862 119.573 118.700 0.019 0.000 2.573 103 N HA 0.400 5.135 4.740 -0.009 0.000 0.262 103 N C -1.386 174.115 175.510 -0.016 0.000 1.029 103 N CA -0.145 52.906 53.050 0.001 0.000 0.882 103 N CB 0.897 39.380 38.487 -0.007 0.000 1.204 103 N HN 0.558 nan 8.380 nan 0.000 0.519 104 K N 0.868 121.257 120.400 -0.019 0.000 2.509 104 K HA 0.368 4.683 4.320 -0.009 0.000 0.266 104 K C -0.900 175.667 176.600 -0.056 0.000 0.987 104 K CA -0.814 55.468 56.287 -0.008 0.000 0.868 104 K CB 2.074 34.618 32.500 0.073 0.000 1.421 104 K HN 0.380 nan 8.250 nan 0.000 0.444 105 H N 1.777 120.873 119.070 0.043 0.000 2.764 105 H HA 0.172 4.722 4.556 -0.009 0.000 0.341 105 H C 0.155 175.488 175.328 0.007 0.000 1.072 105 H CA 0.079 56.145 56.048 0.030 0.000 1.444 105 H CB 0.590 30.368 29.762 0.026 0.000 1.458 105 H HN 0.473 nan 8.280 nan 0.000 0.572 106 I N 0.427 121.048 120.570 0.085 0.000 2.577 106 I HA 0.490 4.655 4.170 -0.009 0.000 0.305 106 I C -0.455 175.563 176.117 -0.165 0.000 0.986 106 I CA -0.870 60.391 61.300 -0.065 0.000 1.189 106 I CB 1.413 39.406 38.000 -0.011 0.000 1.355 106 I HN 0.333 nan 8.210 nan 0.000 0.476 107 I N 6.092 126.440 120.570 -0.370 0.000 2.389 107 I HA 0.475 4.639 4.170 -0.009 0.000 0.288 107 I C -0.407 175.453 176.117 -0.428 0.000 0.999 107 I CA -0.907 60.213 61.300 -0.300 0.000 1.129 107 I CB 1.889 39.758 38.000 -0.219 0.000 1.288 107 I HN 0.561 nan 8.210 nan 0.000 0.444 108 V N 2.751 122.518 119.914 -0.245 0.000 2.914 108 V HA 0.910 5.025 4.120 -0.009 0.000 0.314 108 V C -0.035 176.012 176.094 -0.078 0.000 1.084 108 V CA -0.774 61.404 62.300 -0.204 0.000 0.963 108 V CB 1.711 33.401 31.823 -0.223 0.000 1.025 108 V HN 0.739 nan 8.190 nan 0.000 0.432 109 A N 2.043 124.846 122.820 -0.028 0.000 2.331 109 A HA 0.726 5.040 4.320 -0.009 0.000 0.283 109 A C -0.035 177.481 177.584 -0.113 0.000 1.142 109 A CA -0.269 51.769 52.037 0.002 0.000 0.812 109 A CB 0.278 19.317 19.000 0.066 0.000 1.074 109 A HN 1.160 nan 8.150 nan 0.000 0.497 110 c N 1.223 119.736 118.600 -0.144 0.000 2.456 110 c HA 0.879 5.444 4.570 -0.009 0.000 0.325 110 c C 0.127 173.940 174.090 -0.461 0.000 1.217 110 c CA -0.341 55.685 56.329 -0.504 0.000 1.687 110 c CB 0.914 42.833 42.510 -0.984 0.000 2.270 110 c HN 1.012 nan 8.230 nan 0.000 0.499 111 E N 0.248 120.193 120.200 -0.425 0.000 2.388 111 E HA 0.542 4.887 4.350 -0.009 0.000 0.280 111 E C -0.306 176.305 176.600 0.018 0.000 1.019 111 E CA 0.346 56.708 56.400 -0.062 0.000 0.806 111 E CB 1.978 31.674 29.700 -0.006 0.000 1.246 111 E HN 1.404 nan 8.360 nan 0.000 0.443 112 G N 2.272 111.174 108.800 0.170 0.000 2.631 112 G HA2 -0.192 3.763 3.960 -0.009 0.000 0.504 112 G HA3 -0.192 3.763 3.960 -0.009 0.000 0.504 112 G C -1.127 173.860 174.900 0.146 0.000 1.306 112 G CA -0.276 44.893 45.100 0.115 0.000 0.897 112 G HN 0.612 nan 8.290 nan 0.000 0.520 113 N N 1.050 119.798 118.700 0.080 0.000 2.531 113 N HA 0.542 5.277 4.740 -0.009 0.000 0.268 113 N C -1.843 173.690 175.510 0.040 0.000 1.023 113 N CA -1.139 51.949 53.050 0.063 0.000 0.896 113 N CB 1.356 39.865 38.487 0.037 0.000 1.233 113 N HN 0.679 nan 8.380 nan 0.000 0.512 114 P HA 0.017 nan 4.420 nan 0.000 0.272 114 P C -1.210 176.140 177.300 0.084 0.000 1.230 114 P CA -0.046 63.084 63.100 0.050 0.000 0.788 114 P CB 0.687 32.402 31.700 0.023 0.000 0.949 115 Y N 2.494 122.753 120.300 -0.068 0.000 2.600 115 Y HA 0.362 4.907 4.550 -0.008 0.000 0.351 115 Y C 0.028 175.851 175.900 -0.129 0.000 1.042 115 Y CA -0.460 57.585 58.100 -0.092 0.000 1.333 115 Y CB -0.261 38.136 38.460 -0.106 0.000 1.172 115 Y HN 0.248 nan 8.280 nan 0.000 0.517 116 V N 3.806 123.536 119.914 -0.307 0.000 3.102 116 V HA 0.765 4.880 4.120 -0.009 0.000 0.312 116 V C -2.967 172.867 176.094 -0.433 0.000 1.135 116 V CA -3.373 58.740 62.300 -0.310 0.000 1.022 116 V CB 2.012 33.734 31.823 -0.167 0.000 1.056 116 V HN 0.436 nan 8.190 nan 0.000 0.436 117 P HA 0.305 nan 4.420 nan 0.000 0.271 117 P C 0.410 177.327 177.300 -0.638 0.000 1.216 117 P CA 0.256 62.897 63.100 -0.765 0.000 0.771 117 P CB 1.032 31.893 31.700 -1.398 0.000 0.864 118 V N -0.511 119.200 119.914 -0.338 0.000 3.451 118 V HA 0.407 4.521 4.120 -0.009 0.000 0.288 118 V C -0.091 176.152 176.094 0.249 0.000 1.502 118 V CA 0.252 62.542 62.300 -0.016 0.000 1.026 118 V CB -0.745 31.076 31.823 -0.003 0.000 0.840 118 V HN 0.557 nan 8.190 nan 0.000 0.437 119 H N -0.246 118.901 119.070 0.129 0.000 3.086 119 H HA 0.552 5.103 4.556 -0.009 0.000 0.353 119 H C -2.008 173.489 175.328 0.281 0.000 1.134 119 H CA -0.786 55.421 56.048 0.264 0.000 1.248 119 H CB 1.892 31.719 29.762 0.110 0.000 1.878 119 H HN 0.144 nan 8.280 nan 0.000 0.527 120 F N 4.403 124.072 119.950 -0.468 0.000 2.404 120 F HA 0.213 4.735 4.527 -0.007 0.000 0.358 120 F C 0.598 175.981 175.800 -0.695 0.000 1.120 120 F CA -0.108 57.571 58.000 -0.535 0.000 1.144 120 F CB 0.881 39.230 39.000 -1.085 0.000 1.133 120 F HN 0.779 nan 8.300 nan 0.000 0.495 121 D N 3.529 123.601 120.400 -0.546 0.000 2.201 121 D HA 0.361 4.996 4.640 -0.009 0.000 0.209 121 D C -0.251 175.953 176.300 -0.160 0.000 0.961 121 D CA 1.191 55.072 54.000 -0.198 0.000 0.861 121 D CB 0.429 41.188 40.800 -0.069 0.000 0.997 121 D HN 0.596 nan 8.370 nan 0.000 0.486 122 A N -1.142 121.447 122.820 -0.385 0.000 2.522 122 A HA 0.540 4.855 4.320 -0.009 0.000 0.291 122 A C -1.293 176.180 177.584 -0.185 0.000 1.039 122 A CA -0.342 51.625 52.037 -0.117 0.000 0.643 122 A CB 0.638 19.606 19.000 -0.053 0.000 1.310 122 A HN 0.140 nan 8.150 nan 0.000 0.436 123 S N -0.323 115.426 115.700 0.083 0.000 2.532 123 S HA 0.882 5.347 4.470 -0.009 0.000 0.301 123 S C -0.001 174.643 174.600 0.072 0.000 1.083 123 S CA 0.029 58.284 58.200 0.092 0.000 1.025 123 S CB 1.170 64.493 63.200 0.205 0.000 1.056 123 S HN 2.242 nan 8.310 nan 0.000 0.494 124 V N 0.000 119.966 119.914 0.087 0.000 2.409 124 V HA 0.000 4.115 4.120 -0.009 0.000 0.244 124 V CA 0.000 62.350 62.300 0.084 0.000 1.235 124 V CB 0.000 31.841 31.823 0.030 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556