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 1jvv_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 0.000 176.611 176.600 0.018 0.000 0.988 1 K CA 0.000 56.296 56.287 0.015 0.000 0.838 1 K CB 0.000 32.509 32.500 0.015 0.000 1.064 2 E N 1.286 121.499 120.200 0.022 0.000 2.307 2 E HA 0.425 4.773 4.350 -0.003 0.000 0.280 2 E C -0.241 176.379 176.600 0.033 0.000 0.900 2 E CA -0.213 56.203 56.400 0.027 0.000 0.790 2 E CB 1.547 31.262 29.700 0.026 0.000 1.261 2 E HN 0.979 nan 8.360 nan 0.000 0.405 3 T N 0.878 115.455 114.554 0.037 0.000 2.856 3 T HA 0.316 4.664 4.350 -0.003 0.000 0.306 3 T C 1.403 176.138 174.700 0.058 0.000 1.062 3 T CA 0.091 62.217 62.100 0.042 0.000 1.083 3 T CB 1.517 70.408 68.868 0.039 0.000 0.984 3 T HN 0.516 nan 8.240 nan 0.000 0.542 4 A N 1.955 124.809 122.820 0.058 0.000 1.917 4 A HA 0.065 4.383 4.320 -0.003 0.000 0.219 4 A C 2.663 180.318 177.584 0.119 0.000 1.182 4 A CA 2.045 54.130 52.037 0.079 0.000 0.633 4 A CB -1.547 17.485 19.000 0.052 0.000 0.819 4 A HN 1.275 nan 8.150 nan 0.000 0.448 5 A N -0.531 122.342 122.820 0.087 0.000 1.930 5 A HA 0.227 4.545 4.320 -0.003 0.000 0.217 5 A C 2.439 180.122 177.584 0.165 0.000 1.175 5 A CA 1.936 54.037 52.037 0.106 0.000 0.627 5 A CB -0.831 18.196 19.000 0.045 0.000 0.815 5 A HN 1.073 nan 8.150 nan 0.000 0.443 6 A N -0.372 122.518 122.820 0.116 0.000 2.016 6 A HA -0.029 4.289 4.320 -0.003 0.000 0.217 6 A C 2.057 179.700 177.584 0.098 0.000 1.162 6 A CA 1.643 53.741 52.037 0.101 0.000 0.662 6 A CB -0.329 18.709 19.000 0.065 0.000 0.812 6 A HN 0.550 nan 8.150 nan 0.000 0.450 7 K N -1.309 119.154 120.400 0.106 0.000 2.155 7 K HA -0.095 4.224 4.320 -0.003 0.000 0.203 7 K C 1.691 178.344 176.600 0.089 0.000 1.052 7 K CA 1.273 57.605 56.287 0.075 0.000 0.948 7 K CB -0.305 32.242 32.500 0.079 0.000 0.728 7 K HN 0.383 nan 8.250 nan 0.000 0.448 8 F N 2.341 122.334 119.950 0.072 0.000 2.146 8 F HA -0.128 4.398 4.527 -0.003 0.000 0.298 8 F C 1.691 177.562 175.800 0.118 0.000 1.096 8 F CA 1.731 59.820 58.000 0.147 0.000 1.275 8 F CB 0.068 39.147 39.000 0.133 0.000 1.008 8 F HN 0.111 nan 8.300 nan 0.000 0.480 9 E N 0.068 120.343 120.200 0.126 0.000 2.072 9 E HA -0.249 4.099 4.350 -0.003 0.000 0.191 9 E C 2.266 178.845 176.600 -0.035 0.000 0.985 9 E CA 1.175 57.609 56.400 0.057 0.000 0.801 9 E CB -0.435 29.349 29.700 0.140 0.000 0.750 9 E HN 0.430 nan 8.360 nan 0.000 0.452 10 R N 1.204 121.685 120.500 -0.032 0.000 2.096 10 R HA -0.167 4.171 4.340 -0.003 0.000 0.235 10 R C 2.058 178.286 176.300 -0.120 0.000 1.127 10 R CA 1.581 57.655 56.100 -0.044 0.000 0.968 10 R CB 0.080 30.361 30.300 -0.032 0.000 0.861 10 R HN 0.224 nan 8.270 nan 0.000 0.440 11 Q N -1.669 117.941 119.800 -0.316 0.000 2.354 11 Q HA -0.025 4.314 4.340 -0.003 0.000 0.203 11 Q C 0.913 176.240 176.000 -1.122 0.000 0.933 11 Q CA 0.649 56.053 55.803 -0.665 0.000 0.901 11 Q CB 0.578 28.799 28.738 -0.863 0.000 1.007 11 Q HN 0.567 nan 8.270 nan 0.000 0.495 12 H N -1.772 116.957 119.070 -0.569 0.000 3.457 12 H HA 0.250 4.804 4.556 -0.003 0.000 0.255 12 H C 0.153 175.311 175.328 -0.283 0.000 1.082 12 H CA 0.002 55.630 56.048 -0.700 0.000 1.189 12 H CB 0.951 30.096 29.762 -1.028 0.000 1.511 12 H HN 0.087 nan 8.280 nan 0.000 0.527 13 M N 1.506 121.091 119.600 -0.025 0.000 2.209 13 M HA 0.207 4.685 4.480 -0.003 0.000 0.355 13 M C -0.541 175.856 176.300 0.162 0.000 1.171 13 M CA -0.122 55.230 55.300 0.086 0.000 1.069 13 M CB 1.174 33.826 32.600 0.087 0.000 1.622 13 M HN 0.031 nan 8.290 nan 0.000 0.459 14 D N 0.878 121.359 120.400 0.135 0.000 2.668 14 D HA 0.289 4.927 4.640 -0.003 0.000 0.247 14 D C 0.045 176.467 176.300 0.203 0.000 1.268 14 D CA -0.022 54.057 54.000 0.133 0.000 0.842 14 D CB 0.745 41.608 40.800 0.105 0.000 1.399 14 D HN 0.428 nan 8.370 nan 0.000 0.530 15 S N -0.475 115.309 115.700 0.140 0.000 2.461 15 S HA -0.071 4.397 4.470 -0.003 0.000 0.228 15 S C 1.807 176.468 174.600 0.100 0.000 1.005 15 S CA 0.328 58.605 58.200 0.128 0.000 0.942 15 S CB 0.147 63.401 63.200 0.091 0.000 0.776 15 S HN 0.419 nan 8.310 nan 0.000 0.514 16 S N 1.586 117.335 115.700 0.082 0.000 2.469 16 S HA -0.034 4.434 4.470 -0.003 0.000 0.238 16 S C 1.063 175.668 174.600 0.008 0.000 0.998 16 S CA 0.947 59.171 58.200 0.040 0.000 0.957 16 S CB -0.418 62.800 63.200 0.029 0.000 0.764 16 S HN 0.789 nan 8.310 nan 0.000 0.514 17 T N -1.142 113.411 114.554 -0.002 0.000 2.900 17 T HA 0.511 4.859 4.350 -0.003 0.000 0.295 17 T C 0.810 175.358 174.700 -0.254 0.000 1.044 17 T CA -0.302 61.701 62.100 -0.162 0.000 0.995 17 T CB 2.017 70.704 68.868 -0.301 0.000 1.072 17 T HN 0.011 nan 8.240 nan 0.000 0.473 18 S N 1.077 116.631 115.700 -0.243 0.000 2.470 18 S HA 0.517 4.985 4.470 -0.003 0.000 0.225 18 S C 0.913 175.320 174.600 -0.322 0.000 1.006 18 S CA 0.165 58.259 58.200 -0.176 0.000 0.934 18 S CB -0.338 62.808 63.200 -0.090 0.000 0.778 18 S HN 1.376 nan 8.310 nan 0.000 0.517 19 A N 0.517 122.990 122.820 -0.579 0.000 2.534 19 A HA 0.847 5.165 4.320 -0.003 0.000 0.300 19 A C -0.874 176.268 177.584 -0.736 0.000 1.223 19 A CA -0.529 51.181 52.037 -0.545 0.000 0.666 19 A CB 0.204 19.062 19.000 -0.237 0.000 1.316 19 A HN 0.877 nan 8.150 nan 0.000 0.468 20 A N 0.825 123.377 122.820 -0.447 0.000 2.410 20 A HA 0.497 4.815 4.320 -0.003 0.000 0.292 20 A C 1.255 178.623 177.584 -0.361 0.000 1.232 20 A CA 0.387 52.105 52.037 -0.531 0.000 0.893 20 A CB -0.818 18.035 19.000 -0.245 0.000 1.131 20 A HN 1.620 nan 8.150 nan 0.000 0.530 21 S N 2.576 118.044 115.700 -0.387 0.000 2.365 21 S HA -0.105 4.363 4.470 -0.003 0.000 0.221 21 S C 1.104 175.660 174.600 -0.074 0.000 1.037 21 S CA 1.357 59.453 58.200 -0.173 0.000 1.060 21 S CB -0.700 62.440 63.200 -0.099 0.000 0.974 21 S HN 1.516 nan 8.310 nan 0.000 0.427 22 S N 0.020 115.715 115.700 -0.008 0.000 2.720 22 S HA 0.563 5.031 4.470 -0.003 0.000 0.287 22 S C 0.811 175.450 174.600 0.065 0.000 1.168 22 S CA -0.213 58.001 58.200 0.023 0.000 0.832 22 S CB 1.325 64.542 63.200 0.028 0.000 1.166 22 S HN 0.395 nan 8.310 nan 0.000 0.493 23 S N 0.747 116.479 115.700 0.054 0.000 2.442 23 S HA -0.115 4.353 4.470 -0.003 0.000 0.236 23 S C 1.199 175.854 174.600 0.090 0.000 1.007 23 S CA 1.037 59.278 58.200 0.069 0.000 0.965 23 S CB -0.798 62.430 63.200 0.047 0.000 0.773 23 S HN 0.643 nan 8.310 nan 0.000 0.504 24 N N 0.742 119.491 118.700 0.082 0.000 2.354 24 N HA 0.010 4.749 4.740 -0.003 0.000 0.179 24 N C 1.220 176.776 175.510 0.076 0.000 1.021 24 N CA 0.792 53.882 53.050 0.067 0.000 0.887 24 N CB -0.607 37.906 38.487 0.044 0.000 0.974 24 N HN 0.579 nan 8.380 nan 0.000 0.437 25 Y N 1.488 121.777 120.300 -0.018 0.000 2.062 25 Y HA -0.392 4.156 4.550 -0.003 0.000 0.276 25 Y C 2.477 178.344 175.900 -0.055 0.000 1.189 25 Y CA 1.727 59.798 58.100 -0.048 0.000 1.130 25 Y CB -0.706 37.726 38.460 -0.047 0.000 0.959 25 Y HN 0.074 nan 8.280 nan 0.000 0.499 26 c N 0.712 119.320 118.600 0.013 0.000 2.436 26 c HA -0.218 4.350 4.570 -0.003 0.000 0.277 26 c C 2.531 176.546 174.090 -0.125 0.000 1.241 26 c CA 1.416 57.690 56.329 -0.091 0.000 1.721 26 c CB -1.444 41.133 42.510 0.111 0.000 2.043 26 c HN 0.666 nan 8.230 nan 0.000 0.472 27 N N 0.780 119.512 118.700 0.053 0.000 2.094 27 N HA -0.177 4.561 4.740 -0.003 0.000 0.191 27 N C 1.705 177.202 175.510 -0.021 0.000 1.023 27 N CA 1.512 54.631 53.050 0.115 0.000 0.857 27 N CB -0.581 37.964 38.487 0.098 0.000 1.013 27 N HN 0.690 nan 8.380 nan 0.000 0.426 28 Q N -0.462 119.272 119.800 -0.111 0.000 2.049 28 Q HA 0.095 4.433 4.340 -0.003 0.000 0.198 28 Q C 1.952 177.805 176.000 -0.245 0.000 0.971 28 Q CA 0.869 56.579 55.803 -0.155 0.000 0.833 28 Q CB -0.001 28.649 28.738 -0.147 0.000 0.896 28 Q HN 0.278 nan 8.270 nan 0.000 0.434 29 M N -0.324 119.010 119.600 -0.444 0.000 2.200 29 M HA -0.046 4.432 4.480 -0.003 0.000 0.265 29 M C 2.044 178.182 176.300 -0.270 0.000 1.066 29 M CA 1.128 56.099 55.300 -0.548 0.000 1.127 29 M CB -0.471 31.412 32.600 -1.196 0.000 1.379 29 M HN 0.309 nan 8.290 nan 0.000 0.420 30 M N 0.010 119.474 119.600 -0.228 0.000 2.086 30 M HA -0.194 4.284 4.480 -0.003 0.000 0.261 30 M C 2.105 178.360 176.300 -0.075 0.000 1.067 30 M CA 1.637 56.833 55.300 -0.174 0.000 1.116 30 M CB -1.262 31.056 32.600 -0.470 0.000 1.348 30 M HN 0.238 nan 8.290 nan 0.000 0.407 31 K N -0.521 119.847 120.400 -0.052 0.000 2.025 31 K HA -0.098 4.220 4.320 -0.003 0.000 0.207 31 K C 2.309 178.885 176.600 -0.041 0.000 1.049 31 K CA 1.522 57.798 56.287 -0.018 0.000 0.933 31 K CB -0.060 32.435 32.500 -0.008 0.000 0.714 31 K HN 0.105 nan 8.250 nan 0.000 0.438 32 S N 0.401 116.054 115.700 -0.078 0.000 2.380 32 S HA -0.113 4.355 4.470 -0.003 0.000 0.229 32 S C 1.607 176.171 174.600 -0.059 0.000 1.043 32 S CA 1.240 59.391 58.200 -0.082 0.000 1.038 32 S CB -0.110 63.008 63.200 -0.137 0.000 0.872 32 S HN 0.262 nan 8.310 nan 0.000 0.456 33 R N 1.271 121.740 120.500 -0.051 0.000 2.320 33 R HA 0.239 4.577 4.340 -0.003 0.000 0.211 33 R C 0.249 176.536 176.300 -0.023 0.000 0.931 33 R CA -0.052 56.036 56.100 -0.019 0.000 1.071 33 R CB -1.015 29.314 30.300 0.049 0.000 1.025 33 R HN 0.400 nan 8.270 nan 0.000 0.495 34 N N 0.640 119.328 118.700 -0.019 0.000 2.754 34 N HA -0.183 4.555 4.740 -0.003 0.000 0.248 34 N C 0.335 175.843 175.510 -0.003 0.000 1.093 34 N CA 0.518 53.565 53.050 -0.005 0.000 0.699 34 N CB -1.275 37.209 38.487 -0.004 0.000 1.016 34 N HN 0.293 nan 8.380 nan 0.000 0.552 35 L N -0.569 120.646 121.223 -0.013 0.000 2.567 35 L HA 0.057 4.395 4.340 -0.003 0.000 0.225 35 L C 1.426 178.325 176.870 0.048 0.000 1.119 35 L CA 1.265 56.092 54.840 -0.022 0.000 0.871 35 L CB 0.058 42.063 42.059 -0.090 0.000 1.036 35 L HN 0.247 nan 8.230 nan 0.000 0.459 36 T N -4.543 110.062 114.554 0.084 0.000 3.374 36 T HA 0.143 4.491 4.350 -0.003 0.000 0.267 36 T C 0.878 175.693 174.700 0.192 0.000 0.996 36 T CA -0.495 61.707 62.100 0.170 0.000 0.977 36 T CB 0.462 69.445 68.868 0.192 0.000 1.149 36 T HN 0.081 nan 8.240 nan 0.000 0.517 37 K N 0.389 120.883 120.400 0.156 0.000 2.313 37 K HA 0.125 4.443 4.320 -0.003 0.000 0.197 37 K C 0.535 177.264 176.600 0.216 0.000 1.061 37 K CA 0.490 56.872 56.287 0.159 0.000 0.980 37 K CB 0.446 32.993 32.500 0.079 0.000 0.888 37 K HN 0.118 nan 8.250 nan 0.000 0.502 38 D N 0.236 120.716 120.400 0.134 0.000 2.449 38 D HA 0.087 4.725 4.640 -0.003 0.000 0.210 38 D C -0.187 175.982 176.300 -0.218 0.000 1.094 38 D CA 0.175 54.189 54.000 0.023 0.000 0.846 38 D CB 0.714 41.508 40.800 -0.009 0.000 1.003 38 D HN 0.273 nan 8.370 nan 0.000 0.504 39 R N -2.114 118.287 120.500 -0.166 0.000 3.000 39 R HA 0.316 4.654 4.340 -0.003 0.000 0.280 39 R C -1.514 174.807 176.300 0.035 0.000 0.950 39 R CA -0.783 55.069 56.100 -0.413 0.000 0.822 39 R CB -0.082 30.048 30.300 -0.284 0.000 1.445 39 R HN -0.136 nan 8.270 nan 0.000 0.492 40 c N 1.622 120.264 118.600 0.069 0.000 2.225 40 c HA 0.344 4.912 4.570 -0.003 0.000 0.328 40 c C 0.390 174.564 174.090 0.142 0.000 1.187 40 c CA -0.423 56.013 56.329 0.177 0.000 1.665 40 c CB -0.182 42.401 42.510 0.121 0.000 2.253 40 c HN 0.633 nan 8.230 nan 0.000 0.497 41 K N 4.835 125.337 120.400 0.170 0.000 2.419 41 K HA 0.056 4.374 4.320 -0.003 0.000 0.282 41 K C -1.496 175.226 176.600 0.203 0.000 1.056 41 K CA -0.715 55.640 56.287 0.113 0.000 1.035 41 K CB 0.713 33.240 32.500 0.044 0.000 0.921 41 K HN 0.338 nan 8.250 nan 0.000 0.472 42 P HA -0.211 nan 4.420 nan 0.000 0.216 42 P C -0.232 177.179 177.300 0.186 0.000 1.157 42 P CA 0.758 63.938 63.100 0.134 0.000 0.880 42 P CB 0.244 31.985 31.700 0.068 0.000 0.791 43 V N -1.819 118.167 119.914 0.120 0.000 2.932 43 V HA 0.592 4.710 4.120 -0.003 0.000 0.307 43 V C -1.615 174.463 176.094 -0.027 0.000 1.147 43 V CA -0.622 61.723 62.300 0.075 0.000 0.951 43 V CB 2.294 34.152 31.823 0.059 0.000 1.031 43 V HN -0.064 nan 8.190 nan 0.000 0.426 44 N N 1.710 120.341 118.700 -0.115 0.000 2.367 44 N HA 0.658 5.396 4.740 -0.003 0.000 0.278 44 N C -1.381 173.922 175.510 -0.345 0.000 1.117 44 N CA -0.261 52.625 53.050 -0.274 0.000 0.867 44 N CB 2.642 40.873 38.487 -0.428 0.000 1.649 44 N HN 0.614 nan 8.380 nan 0.000 0.479 45 T N 2.167 116.419 114.554 -0.503 0.000 2.829 45 T HA 0.542 4.890 4.350 -0.003 0.000 0.280 45 T C -1.164 173.149 174.700 -0.644 0.000 0.999 45 T CA -0.155 61.617 62.100 -0.547 0.000 0.983 45 T CB 0.289 68.634 68.868 -0.871 0.000 0.968 45 T HN 0.248 nan 8.240 nan 0.000 0.446 46 F N 1.622 121.421 119.950 -0.252 0.000 2.469 46 F HA 0.594 5.118 4.527 -0.004 0.000 0.332 46 F C -0.081 175.485 175.800 -0.389 0.000 1.103 46 F CA -0.954 56.891 58.000 -0.258 0.000 0.979 46 F CB 1.644 40.573 39.000 -0.118 0.000 1.137 46 F HN 0.174 nan 8.300 nan 0.000 0.463 47 V N 3.490 123.322 119.914 -0.138 0.000 2.370 47 V HA 0.240 4.359 4.120 -0.003 0.000 0.283 47 V C -0.274 175.695 176.094 -0.209 0.000 1.023 47 V CA -0.834 61.381 62.300 -0.141 0.000 0.857 47 V CB 1.033 32.895 31.823 0.064 0.000 0.985 47 V HN 0.604 nan 8.190 nan 0.000 0.443 48 H N 4.344 123.463 119.070 0.082 0.000 2.588 48 H HA 0.502 5.056 4.556 -0.003 0.000 0.223 48 H C -0.071 175.284 175.328 0.046 0.000 1.804 48 H CA -0.140 55.936 56.048 0.047 0.000 1.269 48 H CB 0.235 29.995 29.762 -0.004 0.000 1.670 48 H HN 0.648 nan 8.280 nan 0.000 0.539 49 E N 0.483 120.756 120.200 0.121 0.000 2.450 49 E HA 0.268 4.616 4.350 -0.003 0.000 0.272 49 E C -0.069 176.587 176.600 0.093 0.000 0.967 49 E CA -0.827 55.632 56.400 0.100 0.000 0.818 49 E CB 1.695 31.447 29.700 0.087 0.000 1.401 49 E HN 0.348 nan 8.360 nan 0.000 0.450 50 S N -0.042 115.704 115.700 0.078 0.000 2.617 50 S HA 0.144 4.612 4.470 -0.003 0.000 0.269 50 S C 1.087 175.735 174.600 0.080 0.000 1.292 50 S CA -0.595 57.648 58.200 0.072 0.000 1.010 50 S CB 0.887 64.120 63.200 0.055 0.000 0.944 50 S HN 0.513 nan 8.310 nan 0.000 0.536 51 L N 1.856 123.128 121.223 0.081 0.000 2.131 51 L HA 0.044 4.382 4.340 -0.003 0.000 0.210 51 L C 2.484 179.394 176.870 0.068 0.000 1.092 51 L CA 2.265 57.160 54.840 0.091 0.000 0.759 51 L CB -1.424 40.688 42.059 0.087 0.000 0.903 51 L HN 0.945 nan 8.230 nan 0.000 0.435 52 A N -0.979 121.872 122.820 0.052 0.000 1.898 52 A HA -0.203 4.115 4.320 -0.003 0.000 0.216 52 A C 2.000 179.605 177.584 0.035 0.000 1.181 52 A CA 1.755 53.814 52.037 0.037 0.000 0.620 52 A CB -0.769 18.250 19.000 0.033 0.000 0.819 52 A HN 0.482 nan 8.150 nan 0.000 0.442 53 D N -0.408 120.019 120.400 0.046 0.000 2.117 53 D HA -0.100 4.538 4.640 -0.003 0.000 0.197 53 D C 1.992 178.318 176.300 0.043 0.000 0.987 53 D CA 1.412 55.439 54.000 0.046 0.000 0.829 53 D CB -0.224 40.609 40.800 0.054 0.000 0.961 53 D HN 0.202 nan 8.370 nan 0.000 0.460 54 V N 0.430 120.380 119.914 0.061 0.000 2.453 54 V HA -0.190 3.928 4.120 -0.003 0.000 0.247 54 V C 2.312 178.404 176.094 -0.003 0.000 1.048 54 V CA 1.355 63.694 62.300 0.064 0.000 1.049 54 V CB -0.433 31.485 31.823 0.158 0.000 0.672 54 V HN 0.195 nan 8.190 nan 0.000 0.457 55 Q N 0.103 119.898 119.800 -0.008 0.000 2.119 55 Q HA -0.106 4.232 4.340 -0.003 0.000 0.201 55 Q C 2.358 178.316 176.000 -0.069 0.000 0.972 55 Q CA 1.544 57.311 55.803 -0.060 0.000 0.847 55 Q CB -0.406 28.313 28.738 -0.032 0.000 0.903 55 Q HN 0.654 nan 8.270 nan 0.000 0.433 56 A N 0.383 123.185 122.820 -0.030 0.000 2.131 56 A HA -0.115 4.203 4.320 -0.003 0.000 0.220 56 A C 2.145 179.699 177.584 -0.048 0.000 1.158 56 A CA 0.939 52.962 52.037 -0.023 0.000 0.665 56 A CB -0.417 18.590 19.000 0.012 0.000 0.795 56 A HN 0.216 nan 8.150 nan 0.000 0.460 57 V N -1.259 118.613 119.914 -0.070 0.000 2.759 57 V HA -0.250 3.868 4.120 -0.003 0.000 0.256 57 V C 2.184 178.186 176.094 -0.154 0.000 1.080 57 V CA 1.604 63.849 62.300 -0.092 0.000 1.101 57 V CB -1.008 30.768 31.823 -0.078 0.000 0.698 57 V HN 0.715 nan 8.190 nan 0.000 0.477 58 c N 0.750 119.202 118.600 -0.247 0.000 2.491 58 c HA -0.012 4.556 4.570 -0.003 0.000 0.277 58 c C 2.546 176.283 174.090 -0.589 0.000 1.455 58 c CA 1.039 57.056 56.329 -0.519 0.000 1.758 58 c CB -1.461 40.810 42.510 -0.399 0.000 1.745 58 c HN 0.737 nan 8.230 nan 0.000 0.558 59 S N -1.428 114.118 115.700 -0.258 0.000 2.559 59 S HA 0.154 4.622 4.470 -0.003 0.000 0.226 59 S C 0.664 175.264 174.600 -0.001 0.000 1.000 59 S CA -0.323 57.798 58.200 -0.132 0.000 0.948 59 S CB -0.010 63.164 63.200 -0.044 0.000 0.870 59 S HN 0.693 nan 8.310 nan 0.000 0.497 60 Q N 1.630 121.416 119.800 -0.023 0.000 3.038 60 Q HA 0.310 4.648 4.340 -0.003 0.000 0.231 60 Q C -0.083 175.909 176.000 -0.013 0.000 1.160 60 Q CA -0.409 55.350 55.803 -0.073 0.000 0.391 60 Q CB 0.082 28.561 28.738 -0.432 0.000 5.612 60 Q HN 0.246 nan 8.270 nan 0.000 0.328 61 K N 2.528 122.743 120.400 -0.307 0.000 2.310 61 K HA 0.033 4.351 4.320 -0.003 0.000 0.290 61 K C -0.542 176.047 176.600 -0.019 0.000 1.077 61 K CA 0.026 56.269 56.287 -0.074 0.000 0.922 61 K CB 0.114 32.517 32.500 -0.162 0.000 1.057 61 K HN 0.377 nan 8.250 nan 0.000 0.479 62 N N 4.178 122.880 118.700 0.003 0.000 2.442 62 N HA 0.075 4.813 4.740 -0.003 0.000 0.265 62 N C -0.694 174.681 175.510 -0.226 0.000 1.138 62 N CA -0.318 52.572 53.050 -0.267 0.000 0.956 62 N CB 0.721 39.112 38.487 -0.160 0.000 1.067 62 N HN 0.338 nan 8.380 nan 0.000 0.474 63 V N 0.586 120.319 119.914 -0.303 0.000 3.102 63 V HA 0.795 4.913 4.120 -0.003 0.000 0.312 63 V C -0.064 175.913 176.094 -0.195 0.000 1.135 63 V CA -1.246 60.938 62.300 -0.193 0.000 1.022 63 V CB 1.051 32.782 31.823 -0.153 0.000 1.056 63 V HN 0.659 nan 8.190 nan 0.000 0.436 64 A N 1.041 123.785 122.820 -0.126 0.000 2.450 64 A HA 0.535 4.853 4.320 -0.003 0.000 0.255 64 A C 0.441 177.974 177.584 -0.084 0.000 1.096 64 A CA -0.100 51.879 52.037 -0.097 0.000 0.778 64 A CB -0.360 18.602 19.000 -0.063 0.000 1.031 64 A HN 1.152 nan 8.150 nan 0.000 0.494 65 c N 1.851 120.411 118.600 -0.066 0.000 2.595 65 c HA 0.189 4.757 4.570 -0.003 0.000 0.384 65 c C 2.050 176.135 174.090 -0.008 0.000 1.289 65 c CA -0.469 55.846 56.329 -0.024 0.000 2.372 65 c CB 0.326 42.841 42.510 0.008 0.000 2.593 65 c HN 1.045 nan 8.230 nan 0.000 0.639 66 K N 1.507 121.920 120.400 0.021 0.000 2.218 66 K HA -0.174 4.144 4.320 -0.003 0.000 0.205 66 K C 1.417 178.022 176.600 0.009 0.000 1.046 66 K CA 1.792 58.091 56.287 0.019 0.000 0.933 66 K CB -0.120 32.408 32.500 0.047 0.000 0.728 66 K HN 0.752 nan 8.250 nan 0.000 0.454 67 N N -0.843 117.857 118.700 0.001 0.000 2.336 67 N HA 0.007 4.745 4.740 -0.003 0.000 0.189 67 N C 0.996 176.494 175.510 -0.020 0.000 1.113 67 N CA 0.950 53.991 53.050 -0.016 0.000 0.858 67 N CB 0.731 39.195 38.487 -0.039 0.000 0.970 67 N HN 0.206 nan 8.380 nan 0.000 0.471 68 G N -0.591 108.196 108.800 -0.021 0.000 2.258 68 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.233 68 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.233 68 G C -0.044 174.839 174.900 -0.028 0.000 1.006 68 G CA 0.130 45.216 45.100 -0.023 0.000 0.620 68 G HN 0.483 nan 8.290 nan 0.000 0.511 69 Q N 0.303 120.086 119.800 -0.030 0.000 2.492 69 Q HA 0.433 4.771 4.340 -0.003 0.000 0.238 69 Q C 1.663 177.639 176.000 -0.040 0.000 1.045 69 Q CA 0.958 56.744 55.803 -0.029 0.000 0.934 69 Q CB 0.490 29.210 28.738 -0.029 0.000 1.276 69 Q HN 0.500 nan 8.270 nan 0.000 0.521 70 T N -2.757 111.774 114.554 -0.038 0.000 3.054 70 T HA 0.016 4.364 4.350 -0.003 0.000 0.255 70 T C 0.567 175.202 174.700 -0.109 0.000 1.035 70 T CA -0.269 61.789 62.100 -0.071 0.000 0.941 70 T CB -0.039 68.796 68.868 -0.055 0.000 1.026 70 T HN 0.586 nan 8.240 nan 0.000 0.533 71 N N 1.165 119.836 118.700 -0.047 0.000 2.509 71 N HA 0.097 4.835 4.740 -0.003 0.000 0.239 71 N C -0.489 174.941 175.510 -0.132 0.000 1.215 71 N CA -0.361 52.695 53.050 0.009 0.000 0.882 71 N CB -1.052 37.529 38.487 0.157 0.000 1.189 71 N HN 0.317 nan 8.380 nan 0.000 0.490 72 c N 0.593 118.957 118.600 -0.393 0.000 2.435 72 c HA 0.594 5.163 4.570 -0.003 0.000 0.333 72 c C -0.696 172.920 174.090 -0.790 0.000 1.202 72 c CA -0.537 55.567 56.329 -0.375 0.000 1.830 72 c CB -0.037 42.352 42.510 -0.203 0.000 2.326 72 c HN 0.448 nan 8.230 nan 0.000 0.507 73 Y N 0.850 121.076 120.300 -0.124 0.000 2.492 73 Y HA 0.508 5.055 4.550 -0.004 0.000 0.346 73 Y C -0.014 175.773 175.900 -0.187 0.000 0.997 73 Y CA -0.519 57.499 58.100 -0.136 0.000 1.025 73 Y CB 1.147 39.534 38.460 -0.121 0.000 1.263 73 Y HN 0.591 nan 8.280 nan 0.000 0.454 74 Q N 1.688 121.423 119.800 -0.109 0.000 2.274 74 Q HA 0.506 4.844 4.340 -0.003 0.000 0.260 74 Q C -0.535 175.337 176.000 -0.213 0.000 0.974 74 Q CA -0.868 54.845 55.803 -0.149 0.000 0.876 74 Q CB 1.427 30.072 28.738 -0.155 0.000 1.297 74 Q HN 0.809 nan 8.270 nan 0.000 0.446 75 S N 2.760 118.389 115.700 -0.118 0.000 2.531 75 S HA 0.088 4.556 4.470 -0.003 0.000 0.279 75 S C 0.400 174.991 174.600 -0.014 0.000 1.305 75 S CA -0.346 57.791 58.200 -0.105 0.000 1.058 75 S CB 0.388 63.591 63.200 0.004 0.000 0.899 75 S HN 0.656 nan 8.310 nan 0.000 0.493 76 Y N 2.657 123.042 120.300 0.141 0.000 2.224 76 Y HA 0.051 4.601 4.550 -0.000 0.000 0.289 76 Y C 1.751 177.793 175.900 0.236 0.000 1.146 76 Y CA 0.579 58.763 58.100 0.140 0.000 1.182 76 Y CB -0.534 37.975 38.460 0.081 0.000 0.983 76 Y HN 0.581 nan 8.280 nan 0.000 0.524 77 S N -0.669 115.211 115.700 0.300 0.000 2.690 77 S HA 0.381 4.849 4.470 -0.003 0.000 0.291 77 S C 0.117 174.653 174.600 -0.107 0.000 1.138 77 S CA -0.754 57.534 58.200 0.148 0.000 1.013 77 S CB 1.125 64.380 63.200 0.091 0.000 1.053 77 S HN 0.263 nan 8.310 nan 0.000 0.539 78 T N 0.554 114.923 114.554 -0.308 0.000 2.910 78 T HA 0.639 4.987 4.350 -0.003 0.000 0.293 78 T C -0.168 174.443 174.700 -0.149 0.000 1.015 78 T CA -0.578 61.254 62.100 -0.447 0.000 1.094 78 T CB 0.223 68.881 68.868 -0.350 0.000 0.968 78 T HN 0.453 nan 8.240 nan 0.000 0.521 79 M N 1.347 120.892 119.600 -0.092 0.000 2.690 79 M HA 0.432 4.910 4.480 -0.003 0.000 0.302 79 M C 0.139 176.449 176.300 0.016 0.000 1.234 79 M CA -1.004 54.292 55.300 -0.007 0.000 0.853 79 M CB 2.476 35.094 32.600 0.029 0.000 1.748 79 M HN 0.667 nan 8.290 nan 0.000 0.469 80 S N 2.352 118.085 115.700 0.055 0.000 2.474 80 S HA 0.618 5.086 4.470 -0.003 0.000 0.276 80 S C -0.712 173.957 174.600 0.114 0.000 1.227 80 S CA -0.676 57.582 58.200 0.097 0.000 1.050 80 S CB -0.352 62.931 63.200 0.138 0.000 0.939 80 S HN 0.530 nan 8.310 nan 0.000 0.490 81 I N 1.868 122.495 120.570 0.095 0.000 2.828 81 I HA 0.666 4.834 4.170 -0.003 0.000 0.302 81 I C -0.741 175.421 176.117 0.076 0.000 1.101 81 I CA -0.732 60.587 61.300 0.033 0.000 1.031 81 I CB 2.519 40.539 38.000 0.034 0.000 1.231 81 I HN 0.283 nan 8.210 nan 0.000 0.427 82 T N 2.585 117.176 114.554 0.061 0.000 2.786 82 T HA 0.305 4.653 4.350 -0.003 0.000 0.283 82 T C -0.986 173.793 174.700 0.131 0.000 0.992 82 T CA -0.110 62.075 62.100 0.143 0.000 0.954 82 T CB 1.032 70.035 68.868 0.225 0.000 0.934 82 T HN 0.705 nan 8.240 nan 0.000 0.440 83 D N 1.646 122.104 120.400 0.097 0.000 2.232 83 D HA 0.429 5.067 4.640 -0.003 0.000 0.242 83 D C -0.753 175.613 176.300 0.109 0.000 1.093 83 D CA -0.323 53.716 54.000 0.064 0.000 0.845 83 D CB 0.582 41.409 40.800 0.046 0.000 1.124 83 D HN 0.484 nan 8.370 nan 0.000 0.467 84 c N 4.667 123.315 118.600 0.081 0.000 2.301 84 c HA 0.562 5.130 4.570 -0.003 0.000 0.323 84 c C -0.113 174.073 174.090 0.160 0.000 1.265 84 c CA -0.833 55.559 56.329 0.105 0.000 1.503 84 c CB -0.118 42.370 42.510 -0.037 0.000 2.195 84 c HN 0.540 nan 8.230 nan 0.000 0.477 85 R N 1.742 122.393 120.500 0.252 0.000 2.480 85 R HA 0.383 4.721 4.340 -0.003 0.000 0.306 85 R C -0.300 176.158 176.300 0.263 0.000 0.958 85 R CA -0.456 55.785 56.100 0.234 0.000 0.861 85 R CB 1.869 32.243 30.300 0.124 0.000 1.171 85 R HN 0.810 nan 8.270 nan 0.000 0.445 86 E N 2.705 123.008 120.200 0.171 0.000 2.417 86 E HA -0.020 4.328 4.350 -0.003 0.000 0.261 86 E C -0.023 176.499 176.600 -0.130 0.000 1.000 86 E CA -0.094 56.175 56.400 -0.219 0.000 0.919 86 E CB 0.772 30.338 29.700 -0.223 0.000 0.955 86 E HN 0.582 nan 8.360 nan 0.000 0.455 87 T N 1.201 115.653 114.554 -0.171 0.000 2.753 87 T HA 0.290 4.638 4.350 -0.003 0.000 0.309 87 T C 1.237 175.892 174.700 -0.074 0.000 1.043 87 T CA -0.235 61.816 62.100 -0.082 0.000 0.964 87 T CB 1.028 69.858 68.868 -0.063 0.000 1.206 87 T HN 0.502 nan 8.240 nan 0.000 0.528 88 G N 0.051 108.825 108.800 -0.044 0.000 2.411 88 G HA2 -0.084 3.875 3.960 -0.003 0.000 0.213 88 G HA3 -0.084 3.875 3.960 -0.003 0.000 0.213 88 G C 1.781 176.659 174.900 -0.037 0.000 1.166 88 G CA 0.678 45.758 45.100 -0.033 0.000 0.802 88 G HN 0.941 nan 8.290 nan 0.000 0.533 89 S N 0.076 115.753 115.700 -0.038 0.000 2.547 89 S HA 0.089 4.557 4.470 -0.003 0.000 0.235 89 S C 1.321 175.891 174.600 -0.049 0.000 0.980 89 S CA 0.714 58.893 58.200 -0.035 0.000 0.941 89 S CB -0.306 62.876 63.200 -0.029 0.000 0.763 89 S HN 0.172 nan 8.310 nan 0.000 0.532 90 S N 2.216 117.869 115.700 -0.078 0.000 2.481 90 S HA 0.282 4.750 4.470 -0.003 0.000 0.282 90 S C -0.602 173.966 174.600 -0.053 0.000 1.243 90 S CA -0.254 57.882 58.200 -0.106 0.000 1.078 90 S CB -0.178 62.906 63.200 -0.194 0.000 0.916 90 S HN 0.295 nan 8.310 nan 0.000 0.495 91 K N 4.536 124.921 120.400 -0.025 0.000 2.578 91 K HA 0.155 4.473 4.320 -0.003 0.000 0.250 91 K C -0.986 175.651 176.600 0.061 0.000 0.955 91 K CA -0.582 55.717 56.287 0.020 0.000 0.825 91 K CB 1.267 33.773 32.500 0.009 0.000 1.151 91 K HN 0.762 nan 8.250 nan 0.000 0.432 92 Y N 5.262 125.542 120.300 -0.032 0.000 2.597 92 Y HA 0.037 4.585 4.550 -0.003 0.000 0.336 92 Y C -0.754 175.138 175.900 -0.013 0.000 1.216 92 Y CA -0.570 57.519 58.100 -0.018 0.000 1.463 92 Y CB 0.792 39.246 38.460 -0.010 0.000 1.303 92 Y HN 0.483 nan 8.280 nan 0.000 0.576 93 P HA -0.004 nan 4.420 nan 0.000 0.245 93 P C -1.055 176.051 177.300 -0.324 0.000 1.212 93 P CA 0.606 63.186 63.100 -0.867 0.000 0.774 93 P CB -0.012 31.229 31.700 -0.766 0.000 0.999 94 N N 0.170 118.784 118.700 -0.144 0.000 3.105 94 N HA 0.159 4.897 4.740 -0.003 0.000 0.256 94 N C -0.359 175.123 175.510 -0.048 0.000 1.174 94 N CA -0.433 52.570 53.050 -0.078 0.000 1.030 94 N CB -0.099 38.352 38.487 -0.060 0.000 1.305 94 N HN 0.095 nan 8.380 nan 0.000 0.509 95 c N 1.431 120.017 118.600 -0.024 0.000 2.644 95 c HA 0.616 5.184 4.570 -0.003 0.000 0.417 95 c C 1.027 175.018 174.090 -0.164 0.000 1.304 95 c CA -0.716 55.566 56.329 -0.078 0.000 2.035 95 c CB -0.859 41.688 42.510 0.062 0.000 2.673 95 c HN 0.594 nan 8.230 nan 0.000 0.602 96 A N 2.667 125.262 122.820 -0.375 0.000 2.386 96 A HA 0.869 5.187 4.320 -0.003 0.000 0.311 96 A C -1.436 175.832 177.584 -0.526 0.000 1.068 96 A CA -0.387 51.487 52.037 -0.272 0.000 0.743 96 A CB 0.790 19.706 19.000 -0.142 0.000 1.258 96 A HN 0.808 nan 8.150 nan 0.000 0.429 97 Y N 0.245 120.559 120.300 0.023 0.000 2.553 97 Y HA 0.561 5.109 4.550 -0.003 0.000 0.347 97 Y C 0.109 176.033 175.900 0.041 0.000 1.019 97 Y CA -0.766 57.355 58.100 0.034 0.000 1.032 97 Y CB 2.275 40.760 38.460 0.041 0.000 1.284 97 Y HN 0.682 nan 8.280 nan 0.000 0.466 98 K N 1.407 121.930 120.400 0.205 0.000 2.240 98 K HA 0.452 4.770 4.320 -0.003 0.000 0.271 98 K C -0.988 175.711 176.600 0.166 0.000 1.018 98 K CA -0.334 56.037 56.287 0.140 0.000 0.874 98 K CB 0.929 33.485 32.500 0.094 0.000 1.098 98 K HN 0.724 nan 8.250 nan 0.000 0.458 99 T N 3.072 117.718 114.554 0.153 0.000 2.832 99 T HA 0.192 4.540 4.350 -0.003 0.000 0.296 99 T C -0.704 174.065 174.700 0.114 0.000 0.968 99 T CA 0.039 62.239 62.100 0.167 0.000 1.107 99 T CB 1.007 69.988 68.868 0.190 0.000 0.916 99 T HN 0.557 nan 8.240 nan 0.000 0.517 100 T N 3.778 118.397 114.554 0.110 0.000 2.965 100 T HA 0.318 4.666 4.350 -0.003 0.000 0.306 100 T C -0.508 174.229 174.700 0.062 0.000 0.991 100 T CA -0.744 61.400 62.100 0.073 0.000 1.001 100 T CB 1.596 70.505 68.868 0.069 0.000 0.984 100 T HN 0.482 nan 8.240 nan 0.000 0.446 101 Q N 2.400 122.221 119.800 0.036 0.000 2.259 101 Q HA 0.800 5.138 4.340 -0.003 0.000 0.246 101 Q C -0.720 175.298 176.000 0.030 0.000 0.920 101 Q CA -0.211 55.608 55.803 0.027 0.000 0.895 101 Q CB 1.028 29.757 28.738 -0.014 0.000 1.220 101 Q HN 0.916 nan 8.270 nan 0.000 0.439 102 A N 3.266 126.108 122.820 0.038 0.000 2.540 102 A HA 0.585 4.903 4.320 -0.003 0.000 0.291 102 A C -1.646 175.957 177.584 0.031 0.000 1.083 102 A CA -0.864 51.192 52.037 0.032 0.000 0.650 102 A CB 1.244 20.267 19.000 0.038 0.000 1.292 102 A HN 0.757 nan 8.150 nan 0.000 0.435 103 N N 0.863 119.573 118.700 0.017 0.000 2.540 103 N HA 0.454 5.192 4.740 -0.003 0.000 0.275 103 N C -1.375 174.116 175.510 -0.032 0.000 1.053 103 N CA -0.191 52.856 53.050 -0.005 0.000 0.876 103 N CB 1.496 39.974 38.487 -0.013 0.000 1.284 103 N HN 0.612 nan 8.380 nan 0.000 0.518 104 K N 0.510 120.884 120.400 -0.044 0.000 2.469 104 K HA 0.437 4.755 4.320 -0.003 0.000 0.268 104 K C -0.808 175.700 176.600 -0.152 0.000 1.027 104 K CA -0.845 55.402 56.287 -0.067 0.000 0.893 104 K CB 1.797 34.326 32.500 0.049 0.000 1.460 104 K HN 0.323 nan 8.250 nan 0.000 0.449 105 H N 1.270 120.358 119.070 0.030 0.000 2.582 105 H HA 0.247 4.800 4.556 -0.004 0.000 0.345 105 H C 0.003 175.319 175.328 -0.021 0.000 1.104 105 H CA -0.099 55.950 56.048 0.001 0.000 1.390 105 H CB 0.761 30.514 29.762 -0.016 0.000 1.461 105 H HN 0.492 nan 8.280 nan 0.000 0.551 106 I N 0.259 120.848 120.570 0.032 0.000 2.607 106 I HA 0.525 4.693 4.170 -0.003 0.000 0.305 106 I C -0.541 175.425 176.117 -0.250 0.000 0.995 106 I CA -0.934 60.293 61.300 -0.122 0.000 1.148 106 I CB 1.624 39.579 38.000 -0.074 0.000 1.323 106 I HN 0.322 nan 8.210 nan 0.000 0.461 107 I N 5.571 125.845 120.570 -0.493 0.000 2.418 107 I HA 0.479 4.647 4.170 -0.003 0.000 0.287 107 I C -0.524 175.244 176.117 -0.581 0.000 1.008 107 I CA -0.899 60.161 61.300 -0.400 0.000 1.104 107 I CB 1.984 39.809 38.000 -0.293 0.000 1.264 107 I HN 0.549 nan 8.210 nan 0.000 0.438 108 V N 2.661 122.349 119.914 -0.376 0.000 2.914 108 V HA 0.918 5.036 4.120 -0.003 0.000 0.314 108 V C -0.070 175.922 176.094 -0.171 0.000 1.084 108 V CA -0.776 61.305 62.300 -0.366 0.000 0.963 108 V CB 1.687 33.302 31.823 -0.346 0.000 1.025 108 V HN 0.739 nan 8.190 nan 0.000 0.432 109 A N 1.996 124.763 122.820 -0.088 0.000 2.309 109 A HA 0.775 5.093 4.320 -0.003 0.000 0.298 109 A C -0.095 177.436 177.584 -0.088 0.000 1.165 109 A CA -0.286 51.784 52.037 0.055 0.000 0.821 109 A CB 0.427 19.598 19.000 0.284 0.000 1.102 109 A HN 1.171 nan 8.150 nan 0.000 0.500 110 c N 1.314 119.839 118.600 -0.126 0.000 2.707 110 c HA 0.880 5.448 4.570 -0.003 0.000 0.313 110 c C -0.314 173.397 174.090 -0.632 0.000 1.209 110 c CA -0.485 55.538 56.329 -0.510 0.000 1.635 110 c CB 1.161 43.119 42.510 -0.919 0.000 2.206 110 c HN 1.006 nan 8.230 nan 0.000 0.485 111 E N 0.813 120.652 120.200 -0.602 0.000 2.416 111 E HA 0.672 5.020 4.350 -0.003 0.000 0.280 111 E C -0.448 176.128 176.600 -0.039 0.000 1.055 111 E CA -0.550 55.723 56.400 -0.212 0.000 0.825 111 E CB 1.363 31.051 29.700 -0.020 0.000 1.312 111 E HN 1.516 nan 8.360 nan 0.000 0.452 112 G N 0.927 109.831 108.800 0.172 0.000 2.592 112 G HA2 0.003 3.961 3.960 -0.003 0.000 0.684 112 G HA3 0.003 3.961 3.960 -0.003 0.000 0.684 112 G C -1.463 173.533 174.900 0.160 0.000 1.291 112 G CA -0.420 44.752 45.100 0.120 0.000 0.891 112 G HN 0.750 nan 8.290 nan 0.000 0.544 113 N N 1.288 120.039 118.700 0.086 0.000 2.576 113 N HA 0.618 5.356 4.740 -0.003 0.000 0.269 113 N C -1.383 174.153 175.510 0.043 0.000 1.058 113 N CA -0.943 52.146 53.050 0.066 0.000 0.860 113 N CB 1.191 39.703 38.487 0.042 0.000 1.249 113 N HN 0.729 nan 8.380 nan 0.000 0.525 114 P HA 0.095 nan 4.420 nan 0.000 0.272 114 P C -0.874 176.485 177.300 0.098 0.000 1.230 114 P CA -0.170 62.966 63.100 0.060 0.000 0.788 114 P CB 0.550 32.271 31.700 0.034 0.000 0.949 115 Y N 1.980 122.244 120.300 -0.060 0.000 2.624 115 Y HA 0.274 4.822 4.550 -0.003 0.000 0.354 115 Y C 0.358 176.192 175.900 -0.111 0.000 1.051 115 Y CA -0.271 57.777 58.100 -0.086 0.000 1.377 115 Y CB -0.411 37.982 38.460 -0.112 0.000 1.168 115 Y HN 0.197 nan 8.280 nan 0.000 0.525 116 V N 4.319 124.095 119.914 -0.229 0.000 2.960 116 V HA 0.764 4.882 4.120 -0.003 0.000 0.315 116 V C -2.904 172.958 176.094 -0.386 0.000 1.087 116 V CA -3.357 58.795 62.300 -0.246 0.000 0.982 116 V CB 2.012 33.757 31.823 -0.130 0.000 1.039 116 V HN 0.455 nan 8.190 nan 0.000 0.437 117 P HA 0.346 nan 4.420 nan 0.000 0.276 117 P C 0.411 177.300 177.300 -0.685 0.000 1.230 117 P CA 0.092 62.754 63.100 -0.731 0.000 0.776 117 P CB 1.202 32.209 31.700 -1.155 0.000 0.888 118 V N -0.438 119.225 119.914 -0.418 0.000 3.485 118 V HA 0.371 4.489 4.120 -0.003 0.000 0.280 118 V C -0.020 176.223 176.094 0.248 0.000 1.495 118 V CA 0.326 62.596 62.300 -0.050 0.000 1.018 118 V CB -0.880 30.936 31.823 -0.012 0.000 0.818 118 V HN 0.640 nan 8.190 nan 0.000 0.436 119 H N -0.437 118.676 119.070 0.071 0.000 3.029 119 H HA 0.575 5.129 4.556 -0.003 0.000 0.358 119 H C -1.930 173.532 175.328 0.223 0.000 1.129 119 H CA -0.935 55.253 56.048 0.233 0.000 1.230 119 H CB 1.616 31.433 29.762 0.091 0.000 1.827 119 H HN 0.137 nan 8.280 nan 0.000 0.530 120 F N 4.211 123.969 119.950 -0.321 0.000 2.420 120 F HA 0.221 4.746 4.527 -0.003 0.000 0.352 120 F C 0.437 175.734 175.800 -0.839 0.000 1.108 120 F CA 0.064 57.752 58.000 -0.520 0.000 1.162 120 F CB 1.141 39.655 39.000 -0.809 0.000 1.118 120 F HN 0.829 nan 8.300 nan 0.000 0.510 121 D N 3.221 123.091 120.400 -0.883 0.000 2.431 121 D HA 0.408 5.046 4.640 -0.003 0.000 0.235 121 D C -0.211 175.973 176.300 -0.193 0.000 0.980 121 D CA 1.039 54.746 54.000 -0.489 0.000 0.912 121 D CB 0.567 41.184 40.800 -0.304 0.000 1.056 121 D HN 0.639 nan 8.370 nan 0.000 0.494 122 A N -1.142 121.462 122.820 -0.360 0.000 2.410 122 A HA 0.607 4.925 4.320 -0.003 0.000 0.300 122 A C -1.545 175.981 177.584 -0.098 0.000 1.077 122 A CA -0.150 51.849 52.037 -0.064 0.000 0.610 122 A CB 0.583 19.558 19.000 -0.043 0.000 1.371 122 A HN 0.260 nan 8.150 nan 0.000 0.510 123 S N -1.122 114.619 115.700 0.068 0.000 2.537 123 S HA 0.865 5.333 4.470 -0.003 0.000 0.270 123 S C -0.556 174.093 174.600 0.080 0.000 1.142 123 S CA -0.017 58.235 58.200 0.087 0.000 0.870 123 S CB 0.982 64.313 63.200 0.219 0.000 1.112 123 S HN 2.326 nan 8.310 nan 0.000 0.466 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.852 31.823 0.048 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556