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 3di9_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ATDcRETGSS 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 0.000 176.606 176.600 0.009 0.000 0.988 1 K CA 0.000 56.292 56.287 0.009 0.000 0.838 1 K CB 0.000 32.507 32.500 0.011 0.000 1.064 2 E N 2.144 122.350 120.200 0.010 0.000 2.338 2 E HA 0.103 4.457 4.350 0.006 0.000 0.272 2 E C -0.323 176.284 176.600 0.012 0.000 1.029 2 E CA -0.276 56.130 56.400 0.010 0.000 0.872 2 E CB 0.860 30.564 29.700 0.008 0.000 1.015 2 E HN 0.580 nan 8.360 nan 0.000 0.417 3 T N 1.125 115.686 114.554 0.011 0.000 2.813 3 T HA 0.246 4.600 4.350 0.006 0.000 0.297 3 T C 1.221 175.926 174.700 0.007 0.000 1.036 3 T CA -0.126 61.980 62.100 0.008 0.000 1.044 3 T CB 1.477 70.350 68.868 0.007 0.000 0.993 3 T HN 0.514 nan 8.240 nan 0.000 0.535 4 A N 1.676 124.492 122.820 -0.008 0.000 1.908 4 A HA 0.136 4.459 4.320 0.006 0.000 0.218 4 A C 2.687 180.266 177.584 -0.008 0.000 1.181 4 A CA 1.937 53.953 52.037 -0.034 0.000 0.627 4 A CB -1.576 17.371 19.000 -0.089 0.000 0.818 4 A HN 1.278 nan 8.150 nan 0.000 0.445 5 A N -0.220 122.594 122.820 -0.010 0.000 1.902 5 A HA 0.142 4.466 4.320 0.006 0.000 0.217 5 A C 2.502 180.141 177.584 0.092 0.000 1.181 5 A CA 2.196 54.244 52.037 0.018 0.000 0.623 5 A CB -1.007 17.985 19.000 -0.014 0.000 0.818 5 A HN 1.098 nan 8.150 nan 0.000 0.443 6 A N -0.425 122.429 122.820 0.057 0.000 1.969 6 A HA -0.111 4.212 4.320 0.006 0.000 0.218 6 A C 2.103 179.719 177.584 0.053 0.000 1.169 6 A CA 1.909 53.979 52.037 0.056 0.000 0.635 6 A CB -0.389 18.628 19.000 0.029 0.000 0.810 6 A HN 0.574 nan 8.150 nan 0.000 0.445 7 K N -1.364 119.066 120.400 0.049 0.000 2.057 7 K HA -0.130 4.194 4.320 0.006 0.000 0.206 7 K C 1.756 178.367 176.600 0.018 0.000 1.050 7 K CA 1.522 57.820 56.287 0.018 0.000 0.935 7 K CB -0.341 32.172 32.500 0.022 0.000 0.715 7 K HN 0.383 nan 8.250 nan 0.000 0.439 8 F N 2.202 122.147 119.950 -0.009 0.000 2.134 8 F HA -0.147 4.384 4.527 0.006 0.000 0.299 8 F C 1.710 177.551 175.800 0.067 0.000 1.097 8 F CA 1.751 59.802 58.000 0.084 0.000 1.264 8 F CB -0.046 38.997 39.000 0.073 0.000 1.001 8 F HN 0.132 nan 8.300 nan 0.000 0.479 9 E N 0.028 120.343 120.200 0.192 0.000 2.058 9 E HA -0.272 4.082 4.350 0.006 0.000 0.194 9 E C 2.351 178.924 176.600 -0.044 0.000 0.997 9 E CA 1.453 57.912 56.400 0.099 0.000 0.801 9 E CB -0.329 29.447 29.700 0.127 0.000 0.746 9 E HN 0.381 nan 8.360 nan 0.000 0.450 10 R N 0.880 121.347 120.500 -0.055 0.000 2.081 10 R HA -0.177 4.166 4.340 0.006 0.000 0.235 10 R C 2.179 178.397 176.300 -0.137 0.000 1.131 10 R CA 1.617 57.678 56.100 -0.066 0.000 0.960 10 R CB 0.036 30.305 30.300 -0.052 0.000 0.856 10 R HN 0.221 nan 8.270 nan 0.000 0.436 11 Q N -1.336 118.251 119.800 -0.356 0.000 2.172 11 Q HA -0.102 4.242 4.340 0.006 0.000 0.200 11 Q C 1.048 176.443 176.000 -1.008 0.000 0.964 11 Q CA 0.955 56.339 55.803 -0.700 0.000 0.855 11 Q CB 0.307 28.419 28.738 -1.043 0.000 0.918 11 Q HN 0.606 nan 8.270 nan 0.000 0.444 12 H N -1.998 116.742 119.070 -0.550 0.000 3.170 12 H HA 0.250 4.810 4.556 0.006 0.000 0.264 12 H C 0.114 175.264 175.328 -0.298 0.000 1.113 12 H CA 0.014 55.664 56.048 -0.663 0.000 1.194 12 H CB 0.820 29.947 29.762 -1.060 0.000 1.553 12 H HN 0.096 nan 8.280 nan 0.000 0.538 13 M N 1.443 121.032 119.600 -0.017 0.000 2.238 13 M HA 0.222 4.705 4.480 0.006 0.000 0.350 13 M C -0.483 175.898 176.300 0.134 0.000 1.138 13 M CA -0.276 55.070 55.300 0.077 0.000 1.040 13 M CB 1.605 34.258 32.600 0.088 0.000 1.639 13 M HN -0.023 nan 8.290 nan 0.000 0.451 14 D N 1.161 121.631 120.400 0.118 0.000 2.472 14 D HA 0.296 4.940 4.640 0.006 0.000 0.248 14 D C -0.230 176.175 176.300 0.175 0.000 1.271 14 D CA -0.054 54.022 54.000 0.127 0.000 0.888 14 D CB 0.770 41.663 40.800 0.154 0.000 1.337 14 D HN 0.422 nan 8.370 nan 0.000 0.526 15 S N 0.016 115.787 115.700 0.119 0.000 2.593 15 S HA -0.045 4.428 4.470 0.006 0.000 0.217 15 S C 1.754 176.407 174.600 0.088 0.000 0.966 15 S CA 0.424 58.689 58.200 0.109 0.000 0.914 15 S CB 0.139 63.387 63.200 0.080 0.000 0.776 15 S HN 0.520 nan 8.310 nan 0.000 0.523 16 S N 1.361 117.111 115.700 0.084 0.000 2.558 16 S HA 0.055 4.529 4.470 0.006 0.000 0.217 16 S C 0.799 175.421 174.600 0.037 0.000 0.975 16 S CA 0.136 58.365 58.200 0.049 0.000 0.912 16 S CB -0.243 62.975 63.200 0.030 0.000 0.776 16 S HN 0.488 nan 8.310 nan 0.000 0.526 17 T N -1.229 113.356 114.554 0.052 0.000 2.896 17 T HA 0.580 4.934 4.350 0.006 0.000 0.297 17 T C 0.639 175.280 174.700 -0.097 0.000 1.108 17 T CA -0.132 61.942 62.100 -0.042 0.000 1.004 17 T CB 1.619 70.430 68.868 -0.096 0.000 1.159 17 T HN 0.097 nan 8.240 nan 0.000 0.499 18 S N -0.020 115.591 115.700 -0.149 0.000 2.501 18 S HA 0.588 5.062 4.470 0.006 0.000 0.220 18 S C 0.826 175.255 174.600 -0.285 0.000 0.997 18 S CA 0.069 58.192 58.200 -0.129 0.000 0.919 18 S CB -0.352 62.800 63.200 -0.081 0.000 0.778 18 S HN 1.592 nan 8.310 nan 0.000 0.523 19 A N 0.185 122.665 122.820 -0.566 0.000 2.522 19 A HA 0.708 5.031 4.320 0.006 0.000 0.291 19 A C -0.806 176.316 177.584 -0.770 0.000 1.039 19 A CA -0.568 51.010 52.037 -0.765 0.000 0.643 19 A CB -0.244 18.568 19.000 -0.315 0.000 1.310 19 A HN 1.053 nan 8.150 nan 0.000 0.436 20 A N 0.733 123.103 122.820 -0.750 0.000 2.537 20 A HA 0.449 4.772 4.320 0.006 0.000 0.260 20 A C 1.327 178.716 177.584 -0.325 0.000 1.082 20 A CA 0.893 52.466 52.037 -0.773 0.000 0.765 20 A CB -0.183 18.454 19.000 -0.606 0.000 1.019 20 A HN 1.930 nan 8.150 nan 0.000 0.507 21 S N 1.632 117.226 115.700 -0.177 0.000 2.428 21 S HA 0.041 4.514 4.470 0.006 0.000 0.230 21 S C 0.978 175.563 174.600 -0.024 0.000 1.014 21 S CA 1.253 59.411 58.200 -0.071 0.000 0.957 21 S CB -0.397 62.792 63.200 -0.019 0.000 0.784 21 S HN 1.646 nan 8.310 nan 0.000 0.499 22 S N -0.907 114.805 115.700 0.020 0.000 2.672 22 S HA 0.387 4.861 4.470 0.006 0.000 0.271 22 S C 0.719 175.363 174.600 0.073 0.000 1.171 22 S CA 0.069 58.291 58.200 0.037 0.000 0.817 22 S CB 0.838 64.062 63.200 0.040 0.000 1.150 22 S HN 0.270 nan 8.310 nan 0.000 0.478 23 S N 0.386 116.122 115.700 0.060 0.000 2.474 23 S HA -0.068 4.406 4.470 0.006 0.000 0.235 23 S C 0.807 175.468 174.600 0.101 0.000 0.997 23 S CA 1.232 59.478 58.200 0.077 0.000 0.949 23 S CB -1.099 62.134 63.200 0.055 0.000 0.766 23 S HN 0.737 nan 8.310 nan 0.000 0.517 24 N N -0.193 118.560 118.700 0.090 0.000 2.336 24 N HA 0.180 4.923 4.740 0.006 0.000 0.189 24 N C 0.977 176.532 175.510 0.074 0.000 1.113 24 N CA 0.107 53.202 53.050 0.074 0.000 0.858 24 N CB -0.184 38.327 38.487 0.039 0.000 0.970 24 N HN 0.492 nan 8.380 nan 0.000 0.471 25 Y N 1.100 121.392 120.300 -0.015 0.000 2.081 25 Y HA -0.392 4.162 4.550 0.007 0.000 0.280 25 Y C 2.133 177.991 175.900 -0.071 0.000 1.163 25 Y CA 1.618 59.688 58.100 -0.049 0.000 1.135 25 Y CB -0.445 37.992 38.460 -0.037 0.000 0.970 25 Y HN 0.103 nan 8.280 nan 0.000 0.498 26 c N 0.975 119.626 118.600 0.086 0.000 2.425 26 c HA -0.182 4.391 4.570 0.006 0.000 0.277 26 c C 2.500 176.490 174.090 -0.167 0.000 1.280 26 c CA 1.251 57.547 56.329 -0.055 0.000 1.744 26 c CB -1.416 41.177 42.510 0.139 0.000 1.989 26 c HN 0.652 nan 8.230 nan 0.000 0.491 27 N N 0.617 119.316 118.700 -0.003 0.000 2.104 27 N HA -0.161 4.582 4.740 0.006 0.000 0.190 27 N C 1.889 177.351 175.510 -0.081 0.000 1.024 27 N CA 1.110 54.193 53.050 0.054 0.000 0.853 27 N CB -0.677 37.865 38.487 0.092 0.000 1.008 27 N HN 0.612 nan 8.380 nan 0.000 0.424 28 Q N 0.276 119.983 119.800 -0.155 0.000 2.046 28 Q HA -0.045 4.299 4.340 0.006 0.000 0.200 28 Q C 1.719 177.534 176.000 -0.308 0.000 0.975 28 Q CA 1.021 56.702 55.803 -0.204 0.000 0.836 28 Q CB -0.009 28.603 28.738 -0.209 0.000 0.896 28 Q HN 0.269 nan 8.270 nan 0.000 0.428 29 M N -0.185 119.099 119.600 -0.526 0.000 2.175 29 M HA -0.095 4.389 4.480 0.006 0.000 0.264 29 M C 2.141 178.243 176.300 -0.330 0.000 1.063 29 M CA 0.974 55.885 55.300 -0.647 0.000 1.119 29 M CB -0.720 31.061 32.600 -1.364 0.000 1.377 29 M HN 0.232 nan 8.290 nan 0.000 0.415 30 M N -0.146 119.297 119.600 -0.263 0.000 2.213 30 M HA -0.169 4.314 4.480 0.006 0.000 0.263 30 M C 2.051 178.295 176.300 -0.093 0.000 1.062 30 M CA 1.429 56.616 55.300 -0.188 0.000 1.105 30 M CB -1.196 31.059 32.600 -0.574 0.000 1.385 30 M HN 0.278 nan 8.290 nan 0.000 0.417 31 K N 0.342 120.687 120.400 -0.092 0.000 2.044 31 K HA -0.093 4.231 4.320 0.006 0.000 0.204 31 K C 2.222 178.788 176.600 -0.056 0.000 1.049 31 K CA 1.612 57.875 56.287 -0.040 0.000 0.945 31 K CB 0.005 32.486 32.500 -0.032 0.000 0.724 31 K HN 0.276 nan 8.250 nan 0.000 0.440 32 S N 0.388 116.027 115.700 -0.101 0.000 2.399 32 S HA -0.064 4.410 4.470 0.006 0.000 0.231 32 S C 1.651 176.206 174.600 -0.075 0.000 1.022 32 S CA 0.542 58.684 58.200 -0.096 0.000 0.983 32 S CB -0.181 62.935 63.200 -0.139 0.000 0.803 32 S HN 0.230 nan 8.310 nan 0.000 0.480 33 R N 1.770 122.228 120.500 -0.070 0.000 2.335 33 R HA 0.246 4.589 4.340 0.006 0.000 0.223 33 R C -0.059 176.229 176.300 -0.020 0.000 0.940 33 R CA 0.088 56.172 56.100 -0.026 0.000 1.086 33 R CB -1.322 29.009 30.300 0.053 0.000 1.073 33 R HN 0.506 nan 8.270 nan 0.000 0.504 34 N N 0.489 119.178 118.700 -0.019 0.000 2.735 34 N HA -0.183 4.561 4.740 0.006 0.000 0.248 34 N C 0.093 175.604 175.510 0.002 0.000 1.083 34 N CA 0.601 53.648 53.050 -0.004 0.000 0.703 34 N CB -1.517 36.966 38.487 -0.006 0.000 1.005 34 N HN 0.309 nan 8.380 nan 0.000 0.550 35 L N -0.474 120.751 121.223 0.002 0.000 2.653 35 L HA 0.144 4.488 4.340 0.006 0.000 0.231 35 L C 1.303 178.213 176.870 0.067 0.000 1.153 35 L CA 0.873 55.716 54.840 0.004 0.000 0.933 35 L CB 0.051 42.084 42.059 -0.043 0.000 1.175 35 L HN 0.294 nan 8.230 nan 0.000 0.473 36 T N -5.935 108.678 114.554 0.099 0.000 3.393 36 T HA 0.186 4.539 4.350 0.006 0.000 0.298 36 T C 1.200 176.035 174.700 0.225 0.000 1.004 36 T CA -0.570 61.644 62.100 0.190 0.000 0.956 36 T CB 0.359 69.361 68.868 0.224 0.000 1.182 36 T HN -0.136 nan 8.240 nan 0.000 0.497 37 K N 2.178 122.664 120.400 0.144 0.000 1.965 37 K HA -0.016 4.307 4.320 0.006 0.000 0.214 37 K C 1.028 177.755 176.600 0.212 0.000 1.046 37 K CA 1.649 58.022 56.287 0.142 0.000 0.944 37 K CB -0.211 32.330 32.500 0.069 0.000 0.726 37 K HN 0.450 nan 8.250 nan 0.000 0.441 38 D N -0.561 119.881 120.400 0.069 0.000 2.407 38 D HA 0.032 4.676 4.640 0.006 0.000 0.208 38 D C 0.550 176.546 176.300 -0.507 0.000 1.083 38 D CA 0.081 54.041 54.000 -0.066 0.000 0.844 38 D CB 1.177 41.942 40.800 -0.059 0.000 0.967 38 D HN 0.087 nan 8.370 nan 0.000 0.506 39 R N -0.170 120.103 120.500 -0.378 0.000 2.712 39 R HA 0.285 4.629 4.340 0.006 0.000 0.272 39 R C -1.773 174.483 176.300 -0.073 0.000 1.032 39 R CA -0.548 55.265 56.100 -0.478 0.000 0.874 39 R CB 1.113 31.253 30.300 -0.266 0.000 1.256 39 R HN -0.103 nan 8.270 nan 0.000 0.468 40 c N 2.676 121.290 118.600 0.022 0.000 2.303 40 c HA 0.308 4.882 4.570 0.006 0.000 0.341 40 c C 0.474 174.642 174.090 0.131 0.000 1.244 40 c CA -0.511 55.916 56.329 0.164 0.000 1.765 40 c CB -0.044 42.537 42.510 0.118 0.000 2.379 40 c HN 0.623 nan 8.230 nan 0.000 0.530 41 K N 5.820 126.326 120.400 0.175 0.000 2.447 41 K HA 0.060 4.383 4.320 0.006 0.000 0.281 41 K C -1.042 175.681 176.600 0.204 0.000 1.031 41 K CA -0.704 55.656 56.287 0.122 0.000 1.019 41 K CB 0.858 33.397 32.500 0.066 0.000 0.918 41 K HN 0.439 nan 8.250 nan 0.000 0.476 42 P HA -0.081 nan 4.420 nan 0.000 0.217 42 P C -0.244 177.153 177.300 0.163 0.000 1.151 42 P CA 0.653 63.823 63.100 0.117 0.000 0.828 42 P CB 0.365 32.096 31.700 0.050 0.000 0.788 43 V N 0.011 119.997 119.914 0.120 0.000 2.760 43 V HA 0.503 4.627 4.120 0.006 0.000 0.309 43 V C -0.865 175.240 176.094 0.018 0.000 1.077 43 V CA -0.547 61.807 62.300 0.090 0.000 0.910 43 V CB 1.817 33.680 31.823 0.066 0.000 1.008 43 V HN 0.044 nan 8.190 nan 0.000 0.424 44 N N 1.258 119.929 118.700 -0.049 0.000 2.521 44 N HA 0.510 5.254 4.740 0.006 0.000 0.269 44 N C -1.204 174.103 175.510 -0.339 0.000 1.079 44 N CA -0.269 52.649 53.050 -0.219 0.000 0.980 44 N CB 2.274 40.547 38.487 -0.356 0.000 1.667 44 N HN 0.610 nan 8.380 nan 0.000 0.498 45 T N 2.642 116.907 114.554 -0.482 0.000 2.824 45 T HA 0.525 4.878 4.350 0.006 0.000 0.280 45 T C -0.985 173.270 174.700 -0.742 0.000 0.995 45 T CA -0.089 61.658 62.100 -0.589 0.000 1.009 45 T CB 0.237 68.574 68.868 -0.886 0.000 0.955 45 T HN 0.243 nan 8.240 nan 0.000 0.452 46 F N 1.833 121.612 119.950 -0.285 0.000 2.444 46 F HA 0.519 5.049 4.527 0.005 0.000 0.342 46 F C 0.041 175.558 175.800 -0.471 0.000 1.121 46 F CA -1.012 56.808 58.000 -0.299 0.000 0.997 46 F CB 1.413 40.345 39.000 -0.114 0.000 1.130 46 F HN 0.184 nan 8.300 nan 0.000 0.454 47 V N 3.851 123.635 119.914 -0.216 0.000 2.407 47 V HA 0.222 4.346 4.120 0.006 0.000 0.278 47 V C -0.115 175.844 176.094 -0.224 0.000 1.037 47 V CA -0.769 61.423 62.300 -0.181 0.000 0.900 47 V CB 0.901 32.749 31.823 0.042 0.000 0.983 47 V HN 0.598 nan 8.190 nan 0.000 0.459 48 H N 4.392 123.509 119.070 0.078 0.000 2.565 48 H HA 0.544 5.104 4.556 0.006 0.000 0.231 48 H C -0.349 175.009 175.328 0.049 0.000 1.692 48 H CA -0.274 55.806 56.048 0.053 0.000 1.269 48 H CB 0.420 30.186 29.762 0.006 0.000 1.615 48 H HN 0.635 nan 8.280 nan 0.000 0.554 49 E N 0.721 121.002 120.200 0.135 0.000 2.449 49 E HA 0.190 4.543 4.350 0.006 0.000 0.278 49 E C -0.154 176.503 176.600 0.095 0.000 0.992 49 E CA -0.750 55.713 56.400 0.106 0.000 0.807 49 E CB 1.863 31.620 29.700 0.094 0.000 1.350 49 E HN 0.403 nan 8.360 nan 0.000 0.462 50 S N 0.102 115.849 115.700 0.078 0.000 2.579 50 S HA 0.043 4.516 4.470 0.006 0.000 0.275 50 S C 1.237 175.884 174.600 0.078 0.000 1.345 50 S CA -0.479 57.763 58.200 0.070 0.000 1.031 50 S CB 0.596 63.828 63.200 0.054 0.000 0.892 50 S HN 0.552 nan 8.310 nan 0.000 0.529 51 L N 2.549 123.818 121.223 0.077 0.000 2.042 51 L HA 0.002 4.345 4.340 0.006 0.000 0.210 51 L C 2.603 179.510 176.870 0.063 0.000 1.076 51 L CA 2.458 57.350 54.840 0.086 0.000 0.749 51 L CB -1.573 40.532 42.059 0.077 0.000 0.893 51 L HN 0.957 nan 8.230 nan 0.000 0.432 52 A N -0.773 122.074 122.820 0.045 0.000 1.908 52 A HA -0.259 4.064 4.320 0.006 0.000 0.218 52 A C 2.024 179.624 177.584 0.027 0.000 1.181 52 A CA 2.057 54.111 52.037 0.029 0.000 0.627 52 A CB -0.948 18.068 19.000 0.026 0.000 0.818 52 A HN 0.542 nan 8.150 nan 0.000 0.445 53 D N -0.543 119.881 120.400 0.040 0.000 2.144 53 D HA -0.087 4.556 4.640 0.006 0.000 0.199 53 D C 2.029 178.350 176.300 0.036 0.000 0.984 53 D CA 1.334 55.358 54.000 0.040 0.000 0.834 53 D CB -0.319 40.513 40.800 0.053 0.000 0.955 53 D HN 0.217 nan 8.370 nan 0.000 0.465 54 V N 0.631 120.582 119.914 0.061 0.000 2.358 54 V HA -0.218 3.905 4.120 0.006 0.000 0.246 54 V C 2.340 178.429 176.094 -0.008 0.000 1.047 54 V CA 1.493 63.837 62.300 0.074 0.000 1.035 54 V CB -0.452 31.481 31.823 0.183 0.000 0.658 54 V HN 0.198 nan 8.190 nan 0.000 0.452 55 Q N 0.037 119.824 119.800 -0.021 0.000 2.167 55 Q HA -0.101 4.243 4.340 0.006 0.000 0.202 55 Q C 2.323 178.257 176.000 -0.111 0.000 0.970 55 Q CA 1.514 57.262 55.803 -0.093 0.000 0.855 55 Q CB -0.415 28.286 28.738 -0.062 0.000 0.911 55 Q HN 0.657 nan 8.270 nan 0.000 0.438 56 A N 0.436 123.215 122.820 -0.068 0.000 2.125 56 A HA -0.109 4.215 4.320 0.006 0.000 0.219 56 A C 2.205 179.709 177.584 -0.134 0.000 1.156 56 A CA 0.904 52.895 52.037 -0.076 0.000 0.671 56 A CB -0.442 18.541 19.000 -0.029 0.000 0.794 56 A HN 0.213 nan 8.150 nan 0.000 0.459 57 V N -1.029 118.800 119.914 -0.141 0.000 2.594 57 V HA -0.292 3.832 4.120 0.006 0.000 0.253 57 V C 2.323 178.255 176.094 -0.270 0.000 1.069 57 V CA 1.767 63.962 62.300 -0.175 0.000 1.082 57 V CB -1.095 30.665 31.823 -0.105 0.000 0.680 57 V HN 0.714 nan 8.190 nan 0.000 0.469 58 c N -0.168 118.211 118.600 -0.369 0.000 2.443 58 c HA -0.047 4.527 4.570 0.006 0.000 0.290 58 c C 2.382 175.991 174.090 -0.802 0.000 1.476 58 c CA 1.067 56.968 56.329 -0.712 0.000 1.772 58 c CB -1.365 40.810 42.510 -0.559 0.000 1.714 58 c HN 0.547 nan 8.230 nan 0.000 0.562 59 S N -0.750 114.707 115.700 -0.406 0.000 2.650 59 S HA 0.123 4.596 4.470 0.006 0.000 0.240 59 S C 0.832 175.347 174.600 -0.143 0.000 1.007 59 S CA -0.160 57.907 58.200 -0.221 0.000 0.984 59 S CB 0.244 63.383 63.200 -0.101 0.000 0.910 59 S HN 0.682 nan 8.310 nan 0.000 0.509 60 Q N 1.057 120.717 119.800 -0.235 0.000 3.060 60 Q HA 0.356 4.700 4.340 0.006 0.000 0.211 60 Q C -0.048 175.867 176.000 -0.142 0.000 1.164 60 Q CA -0.628 54.848 55.803 -0.546 0.000 0.373 60 Q CB 0.105 28.231 28.738 -1.020 0.000 5.666 60 Q HN -0.075 nan 8.270 nan 0.000 0.318 61 K N 2.014 122.298 120.400 -0.193 0.000 2.338 61 K HA 0.062 4.385 4.320 0.006 0.000 0.290 61 K C -0.803 175.810 176.600 0.021 0.000 1.069 61 K CA 0.072 56.418 56.287 0.098 0.000 0.941 61 K CB 0.030 32.618 32.500 0.147 0.000 1.023 61 K HN 0.248 nan 8.250 nan 0.000 0.477 62 N N 3.684 122.361 118.700 -0.039 0.000 2.420 62 N HA 0.135 4.878 4.740 0.006 0.000 0.262 62 N C -1.059 174.303 175.510 -0.246 0.000 1.144 62 N CA -0.311 52.511 53.050 -0.380 0.000 0.952 62 N CB 0.386 38.719 38.487 -0.256 0.000 1.081 62 N HN 0.331 nan 8.380 nan 0.000 0.480 63 V N 0.756 120.493 119.914 -0.295 0.000 3.074 63 V HA 0.928 5.051 4.120 0.006 0.000 0.314 63 V C 0.141 176.126 176.094 -0.182 0.000 1.117 63 V CA -1.391 60.802 62.300 -0.178 0.000 1.014 63 V CB 1.099 32.844 31.823 -0.130 0.000 1.057 63 V HN 0.652 nan 8.190 nan 0.000 0.438 64 A N 0.997 123.744 122.820 -0.122 0.000 2.407 64 A HA 0.569 4.893 4.320 0.006 0.000 0.248 64 A C 0.360 177.885 177.584 -0.098 0.000 1.082 64 A CA -0.134 51.841 52.037 -0.103 0.000 0.785 64 A CB -0.052 18.905 19.000 -0.071 0.000 1.020 64 A HN 1.173 nan 8.150 nan 0.000 0.489 65 c N 1.516 120.064 118.600 -0.087 0.000 2.534 65 c HA 0.253 4.827 4.570 0.006 0.000 0.385 65 c C 1.899 175.954 174.090 -0.057 0.000 1.264 65 c CA -0.645 55.639 56.329 -0.074 0.000 2.342 65 c CB 0.588 43.062 42.510 -0.060 0.000 2.564 65 c HN 0.991 nan 8.230 nan 0.000 0.603 66 K N 1.622 121.991 120.400 -0.052 0.000 2.286 66 K HA -0.192 4.132 4.320 0.006 0.000 0.203 66 K C 1.069 177.647 176.600 -0.035 0.000 1.045 66 K CA 1.941 58.204 56.287 -0.040 0.000 0.935 66 K CB -0.327 32.153 32.500 -0.034 0.000 0.737 66 K HN 0.808 nan 8.250 nan 0.000 0.460 67 N N -0.878 117.799 118.700 -0.039 0.000 2.336 67 N HA 0.039 4.783 4.740 0.006 0.000 0.189 67 N C 1.001 176.493 175.510 -0.029 0.000 1.113 67 N CA 0.596 53.626 53.050 -0.034 0.000 0.858 67 N CB 0.836 39.300 38.487 -0.039 0.000 0.970 67 N HN 0.145 nan 8.380 nan 0.000 0.471 68 G N -0.739 108.041 108.800 -0.033 0.000 2.225 68 G HA2 -0.378 3.586 3.960 0.006 0.000 0.254 68 G HA3 -0.378 3.586 3.960 0.006 0.000 0.254 68 G C 0.087 174.969 174.900 -0.031 0.000 0.988 68 G CA 0.336 45.417 45.100 -0.031 0.000 0.625 68 G HN 0.644 nan 8.290 nan 0.000 0.527 69 Q N 1.135 120.918 119.800 -0.029 0.000 2.474 69 Q HA 0.523 4.867 4.340 0.006 0.000 0.256 69 Q C 1.598 177.575 176.000 -0.038 0.000 1.048 69 Q CA 1.337 57.127 55.803 -0.021 0.000 0.922 69 Q CB 0.732 29.465 28.738 -0.009 0.000 1.288 69 Q HN 0.674 nan 8.270 nan 0.000 0.484 70 T N -1.178 113.358 114.554 -0.029 0.000 3.176 70 T HA 0.159 4.512 4.350 0.006 0.000 0.263 70 T C 0.138 174.794 174.700 -0.073 0.000 1.021 70 T CA -0.007 62.057 62.100 -0.060 0.000 0.905 70 T CB -0.321 68.522 68.868 -0.041 0.000 1.057 70 T HN 0.637 nan 8.240 nan 0.000 0.558 71 N N 0.408 119.095 118.700 -0.022 0.000 2.376 71 N HA 0.178 4.921 4.740 0.006 0.000 0.249 71 N C -0.479 175.026 175.510 -0.009 0.000 1.140 71 N CA -0.505 52.591 53.050 0.076 0.000 0.870 71 N CB -0.799 37.797 38.487 0.183 0.000 1.124 71 N HN 0.288 nan 8.380 nan 0.000 0.505 72 c N 0.562 119.016 118.600 -0.244 0.000 2.366 72 c HA 0.595 5.168 4.570 0.006 0.000 0.345 72 c C -0.731 173.025 174.090 -0.557 0.000 1.209 72 c CA -0.362 55.835 56.329 -0.220 0.000 2.050 72 c CB -0.316 42.098 42.510 -0.160 0.000 2.359 72 c HN 0.424 nan 8.230 nan 0.000 0.527 73 Y N 0.741 120.976 120.300 -0.110 0.000 2.457 73 Y HA 0.478 5.032 4.550 0.006 0.000 0.343 73 Y C -0.083 175.735 175.900 -0.137 0.000 0.994 73 Y CA -0.479 57.552 58.100 -0.115 0.000 1.031 73 Y CB 1.270 39.653 38.460 -0.129 0.000 1.246 73 Y HN 0.610 nan 8.280 nan 0.000 0.449 74 Q N 1.990 121.783 119.800 -0.010 0.000 2.293 74 Q HA 0.514 4.857 4.340 0.006 0.000 0.261 74 Q C -0.603 175.384 176.000 -0.023 0.000 0.960 74 Q CA -0.884 54.903 55.803 -0.026 0.000 0.882 74 Q CB 1.332 30.047 28.738 -0.037 0.000 1.275 74 Q HN 0.794 nan 8.270 nan 0.000 0.445 75 S N 3.043 118.757 115.700 0.024 0.000 2.549 75 S HA 0.031 4.505 4.470 0.006 0.000 0.286 75 S C 0.380 175.099 174.600 0.198 0.000 1.314 75 S CA -0.272 57.948 58.200 0.034 0.000 1.062 75 S CB 0.336 63.581 63.200 0.075 0.000 0.865 75 S HN 0.661 nan 8.310 nan 0.000 0.498 76 Y N 2.179 122.565 120.300 0.143 0.000 2.293 76 Y HA 0.039 4.593 4.550 0.006 0.000 0.291 76 Y C 1.860 177.896 175.900 0.226 0.000 1.137 76 Y CA 0.630 58.817 58.100 0.145 0.000 1.202 76 Y CB -0.903 37.610 38.460 0.087 0.000 0.990 76 Y HN 0.880 nan 8.280 nan 0.000 0.537 77 S N -0.874 115.016 115.700 0.316 0.000 2.718 77 S HA 0.504 4.977 4.470 0.006 0.000 0.300 77 S C 0.125 174.683 174.600 -0.069 0.000 1.117 77 S CA -0.527 57.766 58.200 0.155 0.000 1.002 77 S CB 1.696 64.956 63.200 0.100 0.000 1.092 77 S HN 0.224 nan 8.310 nan 0.000 0.542 78 T N -0.373 114.025 114.554 -0.260 0.000 2.904 78 T HA 0.594 4.947 4.350 0.006 0.000 0.290 78 T C -0.155 174.480 174.700 -0.109 0.000 1.018 78 T CA -0.616 61.265 62.100 -0.365 0.000 1.075 78 T CB -0.010 68.661 68.868 -0.328 0.000 0.986 78 T HN 0.672 nan 8.240 nan 0.000 0.523 79 M N 2.028 121.594 119.600 -0.056 0.000 2.530 79 M HA 0.376 4.859 4.480 0.006 0.000 0.307 79 M C 0.182 176.509 176.300 0.045 0.000 1.161 79 M CA -0.910 54.402 55.300 0.021 0.000 0.903 79 M CB 2.592 35.228 32.600 0.060 0.000 1.711 79 M HN 0.797 nan 8.290 nan 0.000 0.451 80 S N 1.702 117.448 115.700 0.077 0.000 2.516 80 S HA 0.656 5.129 4.470 0.006 0.000 0.282 80 S C -0.608 174.093 174.600 0.168 0.000 1.286 80 S CA -0.261 58.012 58.200 0.121 0.000 1.066 80 S CB 0.098 63.378 63.200 0.132 0.000 0.884 80 S HN 0.723 nan 8.310 nan 0.000 0.491 81 A N 4.155 127.067 122.820 0.154 0.000 2.587 81 A HA 0.755 5.079 4.320 0.006 0.000 0.293 81 A C -0.593 177.045 177.584 0.090 0.000 1.087 81 A CA -0.790 51.277 52.037 0.049 0.000 0.692 81 A CB 1.815 20.843 19.000 0.046 0.000 1.291 81 A HN 0.690 nan 8.150 nan 0.000 0.407 82 T N 1.824 116.401 114.554 0.038 0.000 2.841 82 T HA 0.491 4.845 4.350 0.006 0.000 0.285 82 T C -1.405 173.355 174.700 0.101 0.000 0.991 82 T CA -0.433 61.736 62.100 0.115 0.000 0.966 82 T CB 1.069 70.034 68.868 0.161 0.000 0.962 82 T HN 0.573 nan 8.240 nan 0.000 0.438 83 D N 1.889 122.340 120.400 0.085 0.000 2.198 83 D HA 0.377 5.021 4.640 0.006 0.000 0.245 83 D C -0.453 175.919 176.300 0.120 0.000 1.079 83 D CA -0.195 53.842 54.000 0.061 0.000 0.854 83 D CB 1.412 42.246 40.800 0.057 0.000 1.148 83 D HN 0.468 nan 8.370 nan 0.000 0.456 84 c N 2.877 121.543 118.600 0.109 0.000 2.351 84 c HA 0.547 5.120 4.570 0.006 0.000 0.326 84 c C 0.360 174.578 174.090 0.213 0.000 1.272 84 c CA -0.771 55.659 56.329 0.167 0.000 1.650 84 c CB 0.623 43.181 42.510 0.080 0.000 2.257 84 c HN 0.401 nan 8.230 nan 0.000 0.505 85 R N 1.832 122.515 120.500 0.306 0.000 2.604 85 R HA 0.328 4.671 4.340 0.006 0.000 0.281 85 R C -0.732 175.698 176.300 0.217 0.000 1.020 85 R CA -0.583 55.667 56.100 0.250 0.000 0.899 85 R CB 1.963 32.340 30.300 0.130 0.000 1.205 85 R HN 0.772 nan 8.270 nan 0.000 0.450 86 E N 1.572 121.796 120.200 0.041 0.000 2.437 86 E HA -0.018 4.336 4.350 0.006 0.000 0.263 86 E C 0.291 176.826 176.600 -0.108 0.000 1.030 86 E CA 0.613 56.859 56.400 -0.257 0.000 0.934 86 E CB 0.734 30.275 29.700 -0.264 0.000 0.943 86 E HN 0.511 nan 8.360 nan 0.000 0.444 87 T N -1.016 113.460 114.554 -0.130 0.000 2.897 87 T HA 0.326 4.679 4.350 0.006 0.000 0.278 87 T C 1.274 175.939 174.700 -0.058 0.000 0.981 87 T CA -0.438 61.630 62.100 -0.053 0.000 0.973 87 T CB 1.520 70.368 68.868 -0.034 0.000 1.092 87 T HN 0.459 nan 8.240 nan 0.000 0.543 88 G N 0.164 108.945 108.800 -0.031 0.000 2.471 88 G HA2 -0.137 3.827 3.960 0.006 0.000 0.219 88 G HA3 -0.137 3.827 3.960 0.006 0.000 0.219 88 G C 1.609 176.491 174.900 -0.031 0.000 1.125 88 G CA 0.764 45.848 45.100 -0.027 0.000 0.775 88 G HN 0.938 nan 8.290 nan 0.000 0.548 89 S N -0.452 115.228 115.700 -0.034 0.000 2.522 89 S HA 0.165 4.639 4.470 0.006 0.000 0.227 89 S C 1.313 175.887 174.600 -0.044 0.000 0.986 89 S CA 0.491 58.672 58.200 -0.031 0.000 0.929 89 S CB -0.051 63.135 63.200 -0.024 0.000 0.769 89 S HN 0.184 nan 8.310 nan 0.000 0.529 90 S N 1.270 116.925 115.700 -0.073 0.000 2.576 90 S HA 0.385 4.858 4.470 0.006 0.000 0.276 90 S C 0.508 175.080 174.600 -0.046 0.000 1.339 90 S CA -0.312 57.831 58.200 -0.095 0.000 1.039 90 S CB 1.110 64.193 63.200 -0.196 0.000 0.902 90 S HN 0.631 nan 8.310 nan 0.000 0.516 91 K N 2.726 123.120 120.400 -0.011 0.000 2.726 91 K HA 0.069 4.392 4.320 0.006 0.000 0.189 91 K C -1.159 175.528 176.600 0.145 0.000 1.691 91 K CA -0.205 56.105 56.287 0.038 0.000 1.250 91 K CB 0.187 32.700 32.500 0.022 0.000 1.705 91 K HN 0.724 nan 8.250 nan 0.000 0.606 92 Y N 0.569 120.850 120.300 -0.032 0.000 2.558 92 Y HA -0.140 4.410 4.550 -0.000 0.000 0.021 92 Y C -2.643 173.252 175.900 -0.009 0.000 1.764 92 Y CA -0.224 57.867 58.100 -0.015 0.000 1.384 92 Y CB -0.469 37.986 38.460 -0.009 0.000 2.034 92 Y HN 0.157 nan 8.280 nan 0.000 0.261 93 P HA 0.038 nan 4.420 nan 0.000 0.252 93 P C -0.831 176.196 177.300 -0.454 0.000 1.265 93 P CA 1.011 63.377 63.100 -1.223 0.000 0.775 93 P CB -0.163 30.985 31.700 -0.919 0.000 1.128 94 N N -0.011 118.557 118.700 -0.221 0.000 3.194 94 N HA 0.151 4.895 4.740 0.006 0.000 0.271 94 N C -0.388 175.094 175.510 -0.047 0.000 1.308 94 N CA -0.331 52.657 53.050 -0.103 0.000 1.042 94 N CB -0.173 38.267 38.487 -0.077 0.000 1.310 94 N HN 0.071 nan 8.380 nan 0.000 0.502 95 c N 1.221 119.817 118.600 -0.006 0.000 2.662 95 c HA 0.616 5.190 4.570 0.006 0.000 0.420 95 c C 1.024 175.082 174.090 -0.053 0.000 1.314 95 c CA -0.632 55.683 56.329 -0.022 0.000 1.963 95 c CB -0.996 41.602 42.510 0.146 0.000 2.686 95 c HN 0.640 nan 8.230 nan 0.000 0.609 96 A N 2.724 125.400 122.820 -0.240 0.000 2.422 96 A HA 0.824 5.147 4.320 0.006 0.000 0.302 96 A C -1.474 175.931 177.584 -0.299 0.000 1.041 96 A CA -0.381 51.584 52.037 -0.119 0.000 0.708 96 A CB 0.810 19.767 19.000 -0.071 0.000 1.257 96 A HN 0.809 nan 8.150 nan 0.000 0.414 97 Y N 0.553 120.877 120.300 0.039 0.000 2.524 97 Y HA 0.530 5.083 4.550 0.006 0.000 0.347 97 Y C 0.176 176.110 175.900 0.058 0.000 1.005 97 Y CA -0.684 57.447 58.100 0.052 0.000 1.025 97 Y CB 2.311 40.812 38.460 0.067 0.000 1.275 97 Y HN 0.732 nan 8.280 nan 0.000 0.460 98 K N 1.149 121.677 120.400 0.214 0.000 2.172 98 K HA 0.485 4.808 4.320 0.006 0.000 0.276 98 K C -1.023 175.687 176.600 0.183 0.000 1.013 98 K CA -0.276 56.102 56.287 0.152 0.000 0.913 98 K CB 0.820 33.383 32.500 0.105 0.000 1.055 98 K HN 0.705 nan 8.250 nan 0.000 0.461 99 T N 3.170 117.817 114.554 0.154 0.000 2.756 99 T HA 0.229 4.582 4.350 0.006 0.000 0.290 99 T C -1.016 173.747 174.700 0.105 0.000 0.985 99 T CA -0.463 61.735 62.100 0.164 0.000 0.955 99 T CB 1.263 70.236 68.868 0.176 0.000 0.930 99 T HN 0.528 nan 8.240 nan 0.000 0.451 100 T N 3.897 118.509 114.554 0.097 0.000 2.833 100 T HA 0.403 4.757 4.350 0.006 0.000 0.297 100 T C -0.278 174.452 174.700 0.051 0.000 1.015 100 T CA -0.703 61.435 62.100 0.064 0.000 0.963 100 T CB 1.436 70.343 68.868 0.065 0.000 0.955 100 T HN 0.497 nan 8.240 nan 0.000 0.449 101 Q N 2.610 122.424 119.800 0.023 0.000 2.230 101 Q HA 0.794 5.138 4.340 0.006 0.000 0.253 101 Q C -0.774 175.239 176.000 0.021 0.000 0.919 101 Q CA -0.346 55.463 55.803 0.010 0.000 0.908 101 Q CB 1.164 29.875 28.738 -0.044 0.000 1.245 101 Q HN 0.861 nan 8.270 nan 0.000 0.437 102 A N 3.267 126.108 122.820 0.035 0.000 2.483 102 A HA 0.689 5.013 4.320 0.006 0.000 0.306 102 A C -1.680 175.927 177.584 0.038 0.000 1.137 102 A CA -0.937 51.120 52.037 0.033 0.000 0.626 102 A CB 1.079 20.102 19.000 0.039 0.000 1.352 102 A HN 0.776 nan 8.150 nan 0.000 0.508 103 N N 0.602 119.317 118.700 0.024 0.000 2.504 103 N HA 0.525 5.269 4.740 0.006 0.000 0.280 103 N C -1.053 174.448 175.510 -0.015 0.000 1.052 103 N CA -0.631 52.423 53.050 0.008 0.000 0.887 103 N CB 1.731 40.214 38.487 -0.007 0.000 1.323 103 N HN 0.691 nan 8.380 nan 0.000 0.509 104 K N 0.114 120.505 120.400 -0.015 0.000 2.495 104 K HA 0.474 4.797 4.320 0.006 0.000 0.268 104 K C -1.187 175.366 176.600 -0.078 0.000 1.008 104 K CA -0.772 55.498 56.287 -0.029 0.000 0.882 104 K CB 1.255 33.797 32.500 0.069 0.000 1.443 104 K HN 0.361 nan 8.250 nan 0.000 0.447 105 H N 0.901 120.004 119.070 0.055 0.000 2.683 105 H HA 0.265 4.824 4.556 0.006 0.000 0.339 105 H C 0.079 175.417 175.328 0.016 0.000 1.081 105 H CA -0.125 55.947 56.048 0.040 0.000 1.432 105 H CB 0.536 30.316 29.762 0.030 0.000 1.462 105 H HN 0.499 nan 8.280 nan 0.000 0.557 106 I N 0.667 121.292 120.570 0.091 0.000 2.525 106 I HA 0.508 4.682 4.170 0.006 0.000 0.301 106 I C -0.665 175.362 176.117 -0.150 0.000 0.992 106 I CA -0.787 60.482 61.300 -0.052 0.000 1.162 106 I CB 1.568 39.585 38.000 0.028 0.000 1.332 106 I HN 0.407 nan 8.210 nan 0.000 0.458 107 I N 6.148 126.500 120.570 -0.362 0.000 2.418 107 I HA 0.496 4.670 4.170 0.006 0.000 0.287 107 I C -0.417 175.466 176.117 -0.390 0.000 1.008 107 I CA -0.908 60.222 61.300 -0.283 0.000 1.104 107 I CB 1.907 39.774 38.000 -0.221 0.000 1.264 107 I HN 0.558 nan 8.210 nan 0.000 0.438 108 V N 2.570 122.354 119.914 -0.216 0.000 3.001 108 V HA 0.931 5.054 4.120 0.006 0.000 0.314 108 V C -0.172 175.873 176.094 -0.082 0.000 1.099 108 V CA -0.784 61.409 62.300 -0.177 0.000 0.989 108 V CB 1.775 33.473 31.823 -0.208 0.000 1.040 108 V HN 0.742 nan 8.190 nan 0.000 0.434 109 A N 1.490 124.276 122.820 -0.057 0.000 2.292 109 A HA 0.801 5.124 4.320 0.006 0.000 0.319 109 A C -0.167 177.338 177.584 -0.132 0.000 1.206 109 A CA -0.348 51.680 52.037 -0.014 0.000 0.835 109 A CB 0.565 19.615 19.000 0.083 0.000 1.164 109 A HN 1.148 nan 8.150 nan 0.000 0.505 110 c N 1.357 119.848 118.600 -0.182 0.000 2.562 110 c HA 0.932 5.505 4.570 0.006 0.000 0.332 110 c C -0.135 173.649 174.090 -0.510 0.000 1.201 110 c CA -0.413 55.597 56.329 -0.532 0.000 1.803 110 c CB 1.137 43.027 42.510 -1.033 0.000 2.328 110 c HN 1.023 nan 8.230 nan 0.000 0.500 111 E N 0.483 120.387 120.200 -0.494 0.000 2.409 111 E HA 0.593 4.947 4.350 0.006 0.000 0.280 111 E C -0.391 176.197 176.600 -0.021 0.000 1.079 111 E CA -0.253 56.081 56.400 -0.109 0.000 0.840 111 E CB 1.079 30.770 29.700 -0.015 0.000 1.309 111 E HN 1.681 nan 8.360 nan 0.000 0.447 112 G N 1.061 109.941 108.800 0.133 0.000 2.685 112 G HA2 -0.014 3.949 3.960 0.006 0.000 0.387 112 G HA3 -0.014 3.949 3.960 0.006 0.000 0.387 112 G C -1.245 173.735 174.900 0.133 0.000 1.324 112 G CA -0.289 44.866 45.100 0.092 0.000 0.878 112 G HN 0.899 nan 8.290 nan 0.000 0.527 113 N N 1.043 119.784 118.700 0.067 0.000 2.558 113 N HA 0.584 5.328 4.740 0.006 0.000 0.285 113 N C -1.424 174.103 175.510 0.028 0.000 1.112 113 N CA -0.746 52.337 53.050 0.054 0.000 0.857 113 N CB 1.238 39.743 38.487 0.031 0.000 1.376 113 N HN 0.767 nan 8.380 nan 0.000 0.526 114 P HA 0.054 nan 4.420 nan 0.000 0.269 114 P C -0.955 176.387 177.300 0.071 0.000 1.217 114 P CA -0.062 63.060 63.100 0.037 0.000 0.783 114 P CB 0.511 32.218 31.700 0.012 0.000 0.898 115 Y N 2.250 122.501 120.300 -0.081 0.000 2.600 115 Y HA 0.342 4.895 4.550 0.006 0.000 0.351 115 Y C 0.124 175.938 175.900 -0.145 0.000 1.042 115 Y CA -0.562 57.474 58.100 -0.107 0.000 1.333 115 Y CB -0.323 38.065 38.460 -0.121 0.000 1.172 115 Y HN 0.237 nan 8.280 nan 0.000 0.517 116 V N 3.772 123.511 119.914 -0.292 0.000 3.046 116 V HA 0.761 4.884 4.120 0.006 0.000 0.316 116 V C -2.860 172.956 176.094 -0.464 0.000 1.104 116 V CA -3.431 58.673 62.300 -0.327 0.000 1.006 116 V CB 1.860 33.568 31.823 -0.192 0.000 1.058 116 V HN 0.437 nan 8.190 nan 0.000 0.440 117 P HA 0.264 nan 4.420 nan 0.000 0.268 117 P C 0.462 177.303 177.300 -0.766 0.000 1.204 117 P CA 0.270 62.871 63.100 -0.832 0.000 0.768 117 P CB 0.962 31.812 31.700 -1.417 0.000 0.842 118 V N -0.491 119.117 119.914 -0.511 0.000 3.485 118 V HA 0.358 4.482 4.120 0.006 0.000 0.280 118 V C 0.113 176.004 176.094 -0.339 0.000 1.495 118 V CA 0.519 62.608 62.300 -0.352 0.000 1.018 118 V CB -0.424 31.171 31.823 -0.380 0.000 0.818 118 V HN 0.455 nan 8.190 nan 0.000 0.436 119 H N -0.236 118.906 119.070 0.119 0.000 2.996 119 H HA 0.495 5.054 4.556 0.006 0.000 0.368 119 H C -1.972 173.512 175.328 0.260 0.000 1.185 119 H CA -0.845 55.360 56.048 0.261 0.000 1.160 119 H CB 2.420 32.251 29.762 0.115 0.000 1.820 119 H HN 0.237 nan 8.280 nan 0.000 0.547 120 F N 2.202 122.290 119.950 0.229 0.000 2.334 120 F HA 0.146 4.676 4.527 0.006 0.000 0.367 120 F C 0.917 176.712 175.800 -0.008 0.000 1.115 120 F CA -0.328 57.669 58.000 -0.006 0.000 1.116 120 F CB 0.572 39.218 39.000 -0.589 0.000 1.230 120 F HN 0.505 nan 8.300 nan 0.000 0.484 121 D N 3.505 123.761 120.400 -0.240 0.000 2.137 121 D HA 0.287 4.930 4.640 0.006 0.000 0.202 121 D C 0.272 176.497 176.300 -0.125 0.000 0.970 121 D CA 1.572 55.491 54.000 -0.134 0.000 0.837 121 D CB 0.393 41.106 40.800 -0.144 0.000 0.981 121 D HN 0.635 nan 8.370 nan 0.000 0.475 122 A N -2.076 120.543 122.820 -0.334 0.000 2.343 122 A HA 0.508 4.832 4.320 0.006 0.000 0.296 122 A C 0.076 177.559 177.584 -0.168 0.000 1.020 122 A CA -0.219 51.759 52.037 -0.099 0.000 0.579 122 A CB 0.031 19.009 19.000 -0.036 0.000 1.441 122 A HN -0.036 nan 8.150 nan 0.000 0.552 123 S N -1.766 113.970 115.700 0.061 0.000 3.530 123 S HA 0.799 5.272 4.470 0.006 0.000 0.180 123 S C 0.125 174.763 174.600 0.063 0.000 0.889 123 S CA 0.681 58.939 58.200 0.097 0.000 1.478 123 S CB 0.133 63.433 63.200 0.166 0.000 0.612 123 S HN 2.103 nan 8.310 nan 0.000 0.615 124 V N 0.000 119.973 119.914 0.098 0.000 2.409 124 V HA 0.000 4.124 4.120 0.006 0.000 0.244 124 V CA 0.000 62.366 62.300 0.111 0.000 1.235 124 V CB 0.000 31.855 31.823 0.054 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556