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 3dh5_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.605 176.600 0.008 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.506 32.500 0.009 0.000 1.064 2 E N 1.947 122.152 120.200 0.009 0.000 2.360 2 E HA 0.086 4.439 4.350 0.006 0.000 0.269 2 E C -0.309 176.298 176.600 0.012 0.000 1.022 2 E CA -0.212 56.193 56.400 0.010 0.000 0.887 2 E CB 0.797 30.502 29.700 0.009 0.000 0.990 2 E HN 0.554 nan 8.360 nan 0.000 0.426 3 T N 1.179 115.739 114.554 0.011 0.000 2.813 3 T HA 0.260 4.614 4.350 0.006 0.000 0.297 3 T C 1.182 175.887 174.700 0.009 0.000 1.036 3 T CA -0.154 61.951 62.100 0.008 0.000 1.044 3 T CB 1.487 70.359 68.868 0.006 0.000 0.993 3 T HN 0.520 nan 8.240 nan 0.000 0.535 4 A N 1.512 124.328 122.820 -0.006 0.000 1.933 4 A HA 0.184 4.508 4.320 0.006 0.000 0.218 4 A C 2.642 180.227 177.584 0.002 0.000 1.175 4 A CA 1.711 53.733 52.037 -0.025 0.000 0.628 4 A CB -1.489 17.462 19.000 -0.082 0.000 0.814 4 A HN 1.232 nan 8.150 nan 0.000 0.444 5 A N -0.192 122.625 122.820 -0.005 0.000 1.898 5 A HA 0.204 4.528 4.320 0.006 0.000 0.216 5 A C 2.491 180.133 177.584 0.097 0.000 1.181 5 A CA 1.944 53.993 52.037 0.020 0.000 0.620 5 A CB -0.953 18.035 19.000 -0.019 0.000 0.819 5 A HN 1.018 nan 8.150 nan 0.000 0.442 6 A N -0.200 122.656 122.820 0.060 0.000 1.930 6 A HA -0.147 4.176 4.320 0.006 0.000 0.217 6 A C 2.118 179.739 177.584 0.063 0.000 1.175 6 A CA 1.963 54.036 52.037 0.060 0.000 0.627 6 A CB -0.436 18.583 19.000 0.031 0.000 0.815 6 A HN 0.552 nan 8.150 nan 0.000 0.443 7 K N -1.432 119.002 120.400 0.057 0.000 2.057 7 K HA -0.164 4.160 4.320 0.006 0.000 0.207 7 K C 1.765 178.390 176.600 0.042 0.000 1.049 7 K CA 1.656 57.962 56.287 0.032 0.000 0.931 7 K CB -0.340 32.181 32.500 0.036 0.000 0.714 7 K HN 0.409 nan 8.250 nan 0.000 0.440 8 F N 2.148 122.100 119.950 0.003 0.000 2.134 8 F HA -0.153 4.378 4.527 0.006 0.000 0.299 8 F C 1.708 177.547 175.800 0.064 0.000 1.097 8 F CA 1.748 59.800 58.000 0.087 0.000 1.264 8 F CB -0.045 39.000 39.000 0.075 0.000 1.001 8 F HN 0.130 nan 8.300 nan 0.000 0.479 9 E N 0.036 120.371 120.200 0.226 0.000 2.038 9 E HA -0.273 4.080 4.350 0.006 0.000 0.195 9 E C 2.335 178.914 176.600 -0.034 0.000 1.000 9 E CA 1.490 57.959 56.400 0.116 0.000 0.803 9 E CB -0.348 29.432 29.700 0.133 0.000 0.750 9 E HN 0.373 nan 8.360 nan 0.000 0.448 10 R N 0.874 121.347 120.500 -0.044 0.000 2.081 10 R HA -0.189 4.154 4.340 0.006 0.000 0.235 10 R C 2.151 178.368 176.300 -0.138 0.000 1.131 10 R CA 1.684 57.747 56.100 -0.062 0.000 0.960 10 R CB 0.046 30.317 30.300 -0.050 0.000 0.856 10 R HN 0.230 nan 8.270 nan 0.000 0.436 11 Q N -1.523 118.067 119.800 -0.349 0.000 2.212 11 Q HA -0.074 4.270 4.340 0.006 0.000 0.199 11 Q C 1.035 176.409 176.000 -1.043 0.000 0.950 11 Q CA 0.829 56.214 55.803 -0.696 0.000 0.863 11 Q CB 0.399 28.533 28.738 -1.006 0.000 0.944 11 Q HN 0.571 nan 8.270 nan 0.000 0.465 12 H N -1.827 116.912 119.070 -0.552 0.000 2.986 12 H HA 0.257 4.817 4.556 0.006 0.000 0.267 12 H C 0.060 175.215 175.328 -0.289 0.000 1.072 12 H CA 0.067 55.716 56.048 -0.666 0.000 1.202 12 H CB 0.843 29.945 29.762 -1.099 0.000 1.535 12 H HN 0.093 nan 8.280 nan 0.000 0.522 13 M N 1.253 120.842 119.600 -0.019 0.000 2.238 13 M HA 0.219 4.703 4.480 0.006 0.000 0.350 13 M C -0.497 175.857 176.300 0.090 0.000 1.138 13 M CA -0.329 55.013 55.300 0.070 0.000 1.040 13 M CB 1.734 34.385 32.600 0.085 0.000 1.639 13 M HN -0.030 nan 8.290 nan 0.000 0.451 14 D N 1.125 121.538 120.400 0.023 0.000 2.429 14 D HA 0.295 4.939 4.640 0.006 0.000 0.255 14 D C -0.155 176.164 176.300 0.031 0.000 1.257 14 D CA -0.055 53.931 54.000 -0.022 0.000 0.890 14 D CB 0.757 41.488 40.800 -0.115 0.000 1.267 14 D HN 0.419 nan 8.370 nan 0.000 0.521 15 S N -0.037 115.697 115.700 0.056 0.000 2.607 15 S HA -0.065 4.408 4.470 0.006 0.000 0.224 15 S C 1.807 176.456 174.600 0.082 0.000 0.969 15 S CA 0.574 58.822 58.200 0.080 0.000 0.927 15 S CB 0.087 63.325 63.200 0.064 0.000 0.772 15 S HN 0.539 nan 8.310 nan 0.000 0.533 16 S N 1.295 117.042 115.700 0.079 0.000 2.528 16 S HA 0.041 4.515 4.470 0.006 0.000 0.219 16 S C 0.823 175.469 174.600 0.077 0.000 0.985 16 S CA 0.226 58.463 58.200 0.062 0.000 0.914 16 S CB -0.263 62.958 63.200 0.034 0.000 0.776 16 S HN 0.498 nan 8.310 nan 0.000 0.526 17 T N -1.089 113.546 114.554 0.135 0.000 2.903 17 T HA 0.576 4.930 4.350 0.006 0.000 0.299 17 T C 0.640 175.373 174.700 0.055 0.000 1.093 17 T CA -0.118 62.034 62.100 0.086 0.000 1.002 17 T CB 1.678 70.603 68.868 0.095 0.000 1.127 17 T HN 0.117 nan 8.240 nan 0.000 0.488 18 S N 0.298 115.957 115.700 -0.067 0.000 2.527 18 S HA 0.557 5.031 4.470 0.006 0.000 0.222 18 S C 0.824 175.212 174.600 -0.353 0.000 0.985 18 S CA 0.077 58.214 58.200 -0.105 0.000 0.921 18 S CB -0.400 62.756 63.200 -0.073 0.000 0.772 18 S HN 1.603 nan 8.310 nan 0.000 0.529 19 A N 0.100 122.545 122.820 -0.625 0.000 2.567 19 A HA 0.729 5.052 4.320 0.006 0.000 0.291 19 A C -0.670 176.431 177.584 -0.805 0.000 1.048 19 A CA -0.551 50.941 52.037 -0.908 0.000 0.661 19 A CB -0.060 18.697 19.000 -0.404 0.000 1.288 19 A HN 1.021 nan 8.150 nan 0.000 0.424 20 A N 0.486 122.829 122.820 -0.795 0.000 2.520 20 A HA 0.494 4.818 4.320 0.006 0.000 0.245 20 A C 1.080 178.490 177.584 -0.291 0.000 1.072 20 A CA 0.762 52.360 52.037 -0.732 0.000 0.761 20 A CB -0.028 18.579 19.000 -0.656 0.000 1.004 20 A HN 1.415 nan 8.150 nan 0.000 0.499 21 S N 0.174 115.806 115.700 -0.113 0.000 2.501 21 S HA 0.162 4.635 4.470 0.006 0.000 0.220 21 S C 0.817 175.411 174.600 -0.010 0.000 0.997 21 S CA 0.797 58.971 58.200 -0.044 0.000 0.919 21 S CB -0.326 62.876 63.200 0.003 0.000 0.778 21 S HN 1.361 nan 8.310 nan 0.000 0.523 22 S N -0.803 114.912 115.700 0.026 0.000 2.636 22 S HA 0.278 4.751 4.470 0.006 0.000 0.268 22 S C 0.735 175.379 174.600 0.074 0.000 1.159 22 S CA 0.006 58.230 58.200 0.040 0.000 0.815 22 S CB 0.843 64.070 63.200 0.044 0.000 1.130 22 S HN 0.124 nan 8.310 nan 0.000 0.471 23 S N 0.592 116.329 115.700 0.061 0.000 2.442 23 S HA -0.092 4.382 4.470 0.006 0.000 0.236 23 S C 0.844 175.506 174.600 0.103 0.000 1.007 23 S CA 1.393 59.639 58.200 0.077 0.000 0.965 23 S CB -1.080 62.153 63.200 0.055 0.000 0.773 23 S HN 0.739 nan 8.310 nan 0.000 0.504 24 N N -0.149 118.608 118.700 0.094 0.000 2.336 24 N HA 0.188 4.932 4.740 0.006 0.000 0.189 24 N C 0.987 176.547 175.510 0.083 0.000 1.113 24 N CA 0.107 53.205 53.050 0.080 0.000 0.858 24 N CB -0.228 38.286 38.487 0.044 0.000 0.970 24 N HN 0.487 nan 8.380 nan 0.000 0.471 25 Y N 0.971 121.269 120.300 -0.004 0.000 2.114 25 Y HA -0.389 4.165 4.550 0.007 0.000 0.282 25 Y C 2.019 177.885 175.900 -0.057 0.000 1.165 25 Y CA 1.559 59.638 58.100 -0.035 0.000 1.148 25 Y CB -0.427 38.021 38.460 -0.019 0.000 0.972 25 Y HN 0.117 nan 8.280 nan 0.000 0.504 26 c N 0.779 119.442 118.600 0.105 0.000 2.446 26 c HA -0.168 4.405 4.570 0.006 0.000 0.277 26 c C 2.502 176.512 174.090 -0.132 0.000 1.275 26 c CA 1.214 57.528 56.329 -0.024 0.000 1.727 26 c CB -1.365 41.232 42.510 0.144 0.000 2.010 26 c HN 0.645 nan 8.230 nan 0.000 0.486 27 N N 0.842 119.560 118.700 0.029 0.000 2.104 27 N HA -0.164 4.580 4.740 0.006 0.000 0.190 27 N C 1.758 177.230 175.510 -0.064 0.000 1.024 27 N CA 1.433 54.525 53.050 0.070 0.000 0.853 27 N CB -0.517 38.031 38.487 0.101 0.000 1.008 27 N HN 0.671 nan 8.380 nan 0.000 0.424 28 Q N -0.429 119.285 119.800 -0.144 0.000 2.049 28 Q HA 0.078 4.421 4.340 0.006 0.000 0.198 28 Q C 1.965 177.786 176.000 -0.297 0.000 0.971 28 Q CA 0.905 56.592 55.803 -0.194 0.000 0.833 28 Q CB -0.001 28.615 28.738 -0.204 0.000 0.896 28 Q HN 0.282 nan 8.270 nan 0.000 0.434 29 M N -0.277 119.016 119.600 -0.511 0.000 2.175 29 M HA -0.062 4.422 4.480 0.006 0.000 0.264 29 M C 1.986 178.087 176.300 -0.333 0.000 1.063 29 M CA 1.158 56.080 55.300 -0.632 0.000 1.119 29 M CB -0.489 31.330 32.600 -1.302 0.000 1.377 29 M HN 0.307 nan 8.290 nan 0.000 0.415 30 M N -0.249 119.196 119.600 -0.258 0.000 2.279 30 M HA -0.156 4.327 4.480 0.006 0.000 0.264 30 M C 2.019 178.263 176.300 -0.093 0.000 1.062 30 M CA 1.355 56.544 55.300 -0.184 0.000 1.099 30 M CB -1.142 31.134 32.600 -0.539 0.000 1.394 30 M HN 0.279 nan 8.290 nan 0.000 0.426 31 K N 0.356 120.701 120.400 -0.091 0.000 2.044 31 K HA -0.086 4.238 4.320 0.006 0.000 0.204 31 K C 2.151 178.717 176.600 -0.057 0.000 1.049 31 K CA 1.600 57.863 56.287 -0.040 0.000 0.945 31 K CB 0.100 32.581 32.500 -0.031 0.000 0.724 31 K HN 0.319 nan 8.250 nan 0.000 0.440 32 S N 0.525 116.164 115.700 -0.102 0.000 2.402 32 S HA -0.043 4.431 4.470 0.006 0.000 0.229 32 S C 1.640 176.193 174.600 -0.080 0.000 1.021 32 S CA 0.493 58.634 58.200 -0.098 0.000 0.974 32 S CB -0.170 62.946 63.200 -0.140 0.000 0.800 32 S HN 0.213 nan 8.310 nan 0.000 0.484 33 R N 1.783 122.237 120.500 -0.077 0.000 2.325 33 R HA 0.231 4.574 4.340 0.006 0.000 0.214 33 R C -0.126 176.158 176.300 -0.027 0.000 0.961 33 R CA 0.060 56.139 56.100 -0.035 0.000 1.086 33 R CB -1.266 29.056 30.300 0.036 0.000 1.037 33 R HN 0.465 nan 8.270 nan 0.000 0.493 34 N N 0.403 119.089 118.700 -0.023 0.000 2.754 34 N HA -0.179 4.565 4.740 0.006 0.000 0.248 34 N C 0.174 175.682 175.510 -0.003 0.000 1.093 34 N CA 0.606 53.652 53.050 -0.007 0.000 0.699 34 N CB -1.544 36.938 38.487 -0.009 0.000 1.016 34 N HN 0.307 nan 8.380 nan 0.000 0.552 35 L N -0.525 120.695 121.223 -0.004 0.000 2.628 35 L HA 0.134 4.477 4.340 0.006 0.000 0.229 35 L C 1.476 178.381 176.870 0.058 0.000 1.137 35 L CA 1.020 55.858 54.840 -0.004 0.000 0.909 35 L CB 0.051 42.079 42.059 -0.052 0.000 1.137 35 L HN 0.292 nan 8.230 nan 0.000 0.470 36 T N -6.265 108.343 114.554 0.091 0.000 3.231 36 T HA 0.159 4.513 4.350 0.006 0.000 0.292 36 T C 1.419 176.248 174.700 0.214 0.000 1.001 36 T CA -0.513 61.695 62.100 0.179 0.000 0.920 36 T CB 0.346 69.339 68.868 0.209 0.000 1.140 36 T HN -0.142 nan 8.240 nan 0.000 0.525 37 K N 2.372 122.848 120.400 0.126 0.000 1.987 37 K HA -0.081 4.243 4.320 0.006 0.000 0.216 37 K C 1.104 177.800 176.600 0.161 0.000 1.051 37 K CA 1.855 58.216 56.287 0.124 0.000 0.942 37 K CB -0.253 32.279 32.500 0.054 0.000 0.722 37 K HN 0.479 nan 8.250 nan 0.000 0.444 38 D N -0.890 119.508 120.400 -0.004 0.000 2.449 38 D HA 0.033 4.677 4.640 0.006 0.000 0.210 38 D C 0.570 176.425 176.300 -0.742 0.000 1.094 38 D CA 0.061 53.932 54.000 -0.214 0.000 0.846 38 D CB 1.190 41.906 40.800 -0.140 0.000 1.003 38 D HN 0.089 nan 8.370 nan 0.000 0.504 39 R N -0.162 120.060 120.500 -0.463 0.000 2.712 39 R HA 0.298 4.642 4.340 0.006 0.000 0.272 39 R C -1.707 174.589 176.300 -0.008 0.000 1.032 39 R CA -0.555 55.285 56.100 -0.432 0.000 0.874 39 R CB 1.121 31.265 30.300 -0.260 0.000 1.256 39 R HN -0.099 nan 8.270 nan 0.000 0.468 40 c N 2.547 121.207 118.600 0.100 0.000 2.394 40 c HA 0.306 4.880 4.570 0.006 0.000 0.362 40 c C 0.480 174.660 174.090 0.150 0.000 1.268 40 c CA -0.483 55.958 56.329 0.187 0.000 1.828 40 c CB 0.056 42.645 42.510 0.132 0.000 2.442 40 c HN 0.629 nan 8.230 nan 0.000 0.549 41 K N 5.529 126.042 120.400 0.188 0.000 2.412 41 K HA 0.099 4.422 4.320 0.006 0.000 0.281 41 K C -1.171 175.551 176.600 0.204 0.000 1.027 41 K CA -0.810 55.551 56.287 0.123 0.000 0.989 41 K CB 0.894 33.427 32.500 0.055 0.000 0.935 41 K HN 0.409 nan 8.250 nan 0.000 0.475 42 P HA -0.088 nan 4.420 nan 0.000 0.217 42 P C -0.235 177.167 177.300 0.170 0.000 1.151 42 P CA 0.652 63.826 63.100 0.123 0.000 0.828 42 P CB 0.311 32.046 31.700 0.059 0.000 0.788 43 V N -0.195 119.791 119.914 0.120 0.000 2.808 43 V HA 0.494 4.618 4.120 0.006 0.000 0.308 43 V C -0.895 175.204 176.094 0.008 0.000 1.099 43 V CA -0.568 61.784 62.300 0.087 0.000 0.920 43 V CB 1.888 33.749 31.823 0.065 0.000 1.014 43 V HN 0.024 nan 8.190 nan 0.000 0.425 44 N N 1.228 119.888 118.700 -0.068 0.000 2.452 44 N HA 0.519 5.263 4.740 0.006 0.000 0.277 44 N C -1.192 174.093 175.510 -0.375 0.000 1.078 44 N CA -0.258 52.647 53.050 -0.242 0.000 0.947 44 N CB 2.260 40.512 38.487 -0.392 0.000 1.655 44 N HN 0.619 nan 8.380 nan 0.000 0.490 45 T N 2.888 117.137 114.554 -0.508 0.000 2.794 45 T HA 0.496 4.850 4.350 0.006 0.000 0.280 45 T C -0.811 173.453 174.700 -0.727 0.000 0.987 45 T CA -0.095 61.633 62.100 -0.620 0.000 0.993 45 T CB 0.143 68.392 68.868 -1.032 0.000 0.939 45 T HN 0.236 nan 8.240 nan 0.000 0.449 46 F N 1.767 121.571 119.950 -0.243 0.000 2.422 46 F HA 0.556 5.086 4.527 0.005 0.000 0.333 46 F C 0.134 175.746 175.800 -0.314 0.000 1.095 46 F CA -0.993 56.857 58.000 -0.250 0.000 1.038 46 F CB 1.342 40.246 39.000 -0.159 0.000 1.156 46 F HN 0.172 nan 8.300 nan 0.000 0.483 47 V N 3.278 123.142 119.914 -0.083 0.000 2.398 47 V HA 0.233 4.356 4.120 0.006 0.000 0.286 47 V C -0.148 175.876 176.094 -0.116 0.000 1.026 47 V CA -0.833 61.440 62.300 -0.044 0.000 0.868 47 V CB 1.106 32.992 31.823 0.105 0.000 0.982 47 V HN 0.644 nan 8.190 nan 0.000 0.443 48 H N 4.412 123.534 119.070 0.086 0.000 2.588 48 H HA 0.487 5.046 4.556 0.006 0.000 0.223 48 H C -0.323 175.037 175.328 0.053 0.000 1.804 48 H CA -0.186 55.896 56.048 0.057 0.000 1.269 48 H CB 0.432 30.199 29.762 0.008 0.000 1.670 48 H HN 0.640 nan 8.280 nan 0.000 0.539 49 E N 0.667 120.947 120.200 0.134 0.000 2.456 49 E HA 0.194 4.548 4.350 0.006 0.000 0.276 49 E C -0.095 176.561 176.600 0.093 0.000 0.981 49 E CA -0.780 55.685 56.400 0.108 0.000 0.814 49 E CB 1.657 31.419 29.700 0.102 0.000 1.382 49 E HN 0.371 nan 8.360 nan 0.000 0.459 50 S N 0.029 115.776 115.700 0.077 0.000 2.584 50 S HA 0.048 4.522 4.470 0.006 0.000 0.270 50 S C 1.204 175.851 174.600 0.078 0.000 1.346 50 S CA -0.499 57.742 58.200 0.068 0.000 1.018 50 S CB 0.602 63.834 63.200 0.053 0.000 0.899 50 S HN 0.539 nan 8.310 nan 0.000 0.542 51 L N 2.203 123.471 121.223 0.075 0.000 2.046 51 L HA 0.033 4.376 4.340 0.006 0.000 0.208 51 L C 2.573 179.480 176.870 0.063 0.000 1.077 51 L CA 2.389 57.281 54.840 0.087 0.000 0.747 51 L CB -1.615 40.490 42.059 0.077 0.000 0.896 51 L HN 0.946 nan 8.230 nan 0.000 0.432 52 A N -0.737 122.110 122.820 0.045 0.000 1.908 52 A HA -0.246 4.078 4.320 0.006 0.000 0.218 52 A C 1.992 179.591 177.584 0.026 0.000 1.181 52 A CA 1.999 54.052 52.037 0.028 0.000 0.627 52 A CB -0.917 18.098 19.000 0.025 0.000 0.818 52 A HN 0.536 nan 8.150 nan 0.000 0.445 53 D N -0.574 119.850 120.400 0.041 0.000 2.178 53 D HA -0.075 4.569 4.640 0.006 0.000 0.201 53 D C 1.972 178.295 176.300 0.038 0.000 0.980 53 D CA 1.232 55.257 54.000 0.041 0.000 0.842 53 D CB -0.232 40.600 40.800 0.055 0.000 0.948 53 D HN 0.240 nan 8.370 nan 0.000 0.472 54 V N 0.524 120.475 119.914 0.062 0.000 2.407 54 V HA -0.192 3.932 4.120 0.006 0.000 0.245 54 V C 2.342 178.429 176.094 -0.012 0.000 1.041 54 V CA 1.336 63.682 62.300 0.076 0.000 1.040 54 V CB -0.440 31.496 31.823 0.188 0.000 0.671 54 V HN 0.169 nan 8.190 nan 0.000 0.455 55 Q N 0.177 119.961 119.800 -0.027 0.000 2.124 55 Q HA -0.157 4.187 4.340 0.006 0.000 0.202 55 Q C 2.331 178.264 176.000 -0.112 0.000 0.977 55 Q CA 1.678 57.423 55.803 -0.098 0.000 0.850 55 Q CB -0.428 28.272 28.738 -0.064 0.000 0.901 55 Q HN 0.660 nan 8.270 nan 0.000 0.429 56 A N 0.358 123.137 122.820 -0.068 0.000 2.125 56 A HA -0.105 4.218 4.320 0.006 0.000 0.219 56 A C 2.203 179.711 177.584 -0.125 0.000 1.156 56 A CA 0.898 52.891 52.037 -0.074 0.000 0.671 56 A CB -0.415 18.568 19.000 -0.029 0.000 0.794 56 A HN 0.214 nan 8.150 nan 0.000 0.459 57 V N -1.010 118.826 119.914 -0.131 0.000 2.594 57 V HA -0.290 3.833 4.120 0.006 0.000 0.253 57 V C 2.312 178.256 176.094 -0.250 0.000 1.069 57 V CA 1.766 63.969 62.300 -0.160 0.000 1.082 57 V CB -1.095 30.674 31.823 -0.090 0.000 0.680 57 V HN 0.715 nan 8.190 nan 0.000 0.469 58 c N -0.324 118.065 118.600 -0.352 0.000 2.443 58 c HA -0.042 4.532 4.570 0.006 0.000 0.290 58 c C 2.479 176.123 174.090 -0.743 0.000 1.476 58 c CA 1.008 56.923 56.329 -0.690 0.000 1.772 58 c CB -1.350 40.844 42.510 -0.527 0.000 1.714 58 c HN 0.535 nan 8.230 nan 0.000 0.562 59 S N -0.665 114.814 115.700 -0.369 0.000 2.578 59 S HA 0.112 4.585 4.470 0.006 0.000 0.231 59 S C 0.977 175.503 174.600 -0.123 0.000 0.994 59 S CA -0.092 57.990 58.200 -0.197 0.000 0.956 59 S CB 0.198 63.343 63.200 -0.092 0.000 0.870 59 S HN 0.687 nan 8.310 nan 0.000 0.494 60 Q N 0.966 120.641 119.800 -0.208 0.000 3.060 60 Q HA 0.347 4.690 4.340 0.006 0.000 0.211 60 Q C -0.055 175.888 176.000 -0.095 0.000 1.164 60 Q CA -0.580 54.932 55.803 -0.484 0.000 0.373 60 Q CB 0.070 28.224 28.738 -0.973 0.000 5.666 60 Q HN -0.099 nan 8.270 nan 0.000 0.318 61 K N 2.018 122.318 120.400 -0.166 0.000 2.316 61 K HA 0.083 4.407 4.320 0.006 0.000 0.289 61 K C -0.818 175.786 176.600 0.007 0.000 1.070 61 K CA 0.029 56.374 56.287 0.097 0.000 0.928 61 K CB 0.083 32.671 32.500 0.146 0.000 1.039 61 K HN 0.275 nan 8.250 nan 0.000 0.480 62 N N 3.310 121.978 118.700 -0.053 0.000 2.470 62 N HA 0.226 4.970 4.740 0.006 0.000 0.268 62 N C -1.102 174.246 175.510 -0.270 0.000 1.136 62 N CA -0.292 52.507 53.050 -0.419 0.000 0.961 62 N CB 0.507 38.828 38.487 -0.276 0.000 1.067 62 N HN 0.306 nan 8.380 nan 0.000 0.468 63 V N 0.304 120.021 119.914 -0.328 0.000 3.078 63 V HA 0.907 5.031 4.120 0.006 0.000 0.311 63 V C 0.026 176.008 176.094 -0.187 0.000 1.138 63 V CA -1.393 60.792 62.300 -0.191 0.000 1.007 63 V CB 0.974 32.711 31.823 -0.142 0.000 1.045 63 V HN 0.743 nan 8.190 nan 0.000 0.432 64 A N 0.831 123.577 122.820 -0.123 0.000 2.386 64 A HA 0.581 4.904 4.320 0.006 0.000 0.248 64 A C 0.424 177.948 177.584 -0.099 0.000 1.082 64 A CA -0.029 51.947 52.037 -0.102 0.000 0.789 64 A CB -0.055 18.903 19.000 -0.070 0.000 1.025 64 A HN 1.213 nan 8.150 nan 0.000 0.490 65 c N 0.937 119.486 118.600 -0.085 0.000 2.422 65 c HA 0.277 4.850 4.570 0.006 0.000 0.364 65 c C 1.993 176.048 174.090 -0.058 0.000 1.251 65 c CA -0.601 55.683 56.329 -0.075 0.000 2.441 65 c CB 0.594 43.068 42.510 -0.059 0.000 2.393 65 c HN 1.028 nan 8.230 nan 0.000 0.606 66 K N 1.548 121.915 120.400 -0.054 0.000 2.152 66 K HA -0.163 4.160 4.320 0.006 0.000 0.206 66 K C 1.450 178.028 176.600 -0.036 0.000 1.048 66 K CA 1.797 58.060 56.287 -0.040 0.000 0.933 66 K CB -0.181 32.299 32.500 -0.033 0.000 0.721 66 K HN 0.761 nan 8.250 nan 0.000 0.447 67 N N -0.299 118.376 118.700 -0.040 0.000 2.461 67 N HA -0.028 4.715 4.740 0.006 0.000 0.188 67 N C 0.990 176.482 175.510 -0.030 0.000 1.134 67 N CA 1.099 54.127 53.050 -0.036 0.000 0.878 67 N CB 0.513 38.973 38.487 -0.044 0.000 0.972 67 N HN 0.257 nan 8.380 nan 0.000 0.456 68 G N -0.856 107.924 108.800 -0.033 0.000 2.213 68 G HA2 -0.291 3.673 3.960 0.006 0.000 0.236 68 G HA3 -0.291 3.673 3.960 0.006 0.000 0.236 68 G C -0.144 174.740 174.900 -0.028 0.000 0.991 68 G CA 0.113 45.195 45.100 -0.029 0.000 0.629 68 G HN 0.493 nan 8.290 nan 0.000 0.517 69 Q N 0.247 120.032 119.800 -0.026 0.000 2.454 69 Q HA 0.454 4.798 4.340 0.006 0.000 0.247 69 Q C 1.444 177.424 176.000 -0.033 0.000 1.028 69 Q CA 0.876 56.669 55.803 -0.017 0.000 0.910 69 Q CB 0.554 29.290 28.738 -0.003 0.000 1.276 69 Q HN 0.490 nan 8.270 nan 0.000 0.489 70 T N -2.371 112.167 114.554 -0.026 0.000 3.174 70 T HA 0.067 4.421 4.350 0.006 0.000 0.269 70 T C 0.328 174.985 174.700 -0.071 0.000 1.017 70 T CA -0.442 61.623 62.100 -0.057 0.000 0.899 70 T CB -0.118 68.726 68.868 -0.041 0.000 1.077 70 T HN 0.599 nan 8.240 nan 0.000 0.552 71 N N 0.448 119.135 118.700 -0.022 0.000 2.376 71 N HA 0.162 4.905 4.740 0.006 0.000 0.249 71 N C -0.428 175.076 175.510 -0.009 0.000 1.140 71 N CA -0.450 52.640 53.050 0.067 0.000 0.870 71 N CB -0.714 37.875 38.487 0.169 0.000 1.124 71 N HN 0.283 nan 8.380 nan 0.000 0.505 72 c N 0.584 119.049 118.600 -0.224 0.000 2.365 72 c HA 0.583 5.157 4.570 0.006 0.000 0.349 72 c C -0.676 173.072 174.090 -0.571 0.000 1.191 72 c CA -0.328 55.873 56.329 -0.214 0.000 2.114 72 c CB -0.252 42.162 42.510 -0.159 0.000 2.367 72 c HN 0.415 nan 8.230 nan 0.000 0.530 73 Y N 0.686 120.922 120.300 -0.107 0.000 2.457 73 Y HA 0.477 5.030 4.550 0.006 0.000 0.343 73 Y C -0.069 175.752 175.900 -0.132 0.000 0.994 73 Y CA -0.475 57.558 58.100 -0.111 0.000 1.031 73 Y CB 1.243 39.629 38.460 -0.124 0.000 1.246 73 Y HN 0.608 nan 8.280 nan 0.000 0.449 74 Q N 2.207 121.995 119.800 -0.019 0.000 2.307 74 Q HA 0.486 4.830 4.340 0.006 0.000 0.262 74 Q C -0.608 175.377 176.000 -0.026 0.000 0.961 74 Q CA -0.860 54.924 55.803 -0.031 0.000 0.882 74 Q CB 1.213 29.921 28.738 -0.050 0.000 1.264 74 Q HN 0.801 nan 8.270 nan 0.000 0.446 75 S N 3.317 119.032 115.700 0.025 0.000 2.552 75 S HA -0.013 4.461 4.470 0.006 0.000 0.289 75 S C 0.414 175.136 174.600 0.203 0.000 1.304 75 S CA -0.234 57.989 58.200 0.039 0.000 1.063 75 S CB 0.302 63.558 63.200 0.093 0.000 0.848 75 S HN 0.661 nan 8.310 nan 0.000 0.499 76 Y N 2.069 122.462 120.300 0.155 0.000 2.242 76 Y HA 0.093 4.647 4.550 0.006 0.000 0.291 76 Y C 1.978 178.027 175.900 0.247 0.000 1.137 76 Y CA 0.755 58.950 58.100 0.157 0.000 1.181 76 Y CB -0.779 37.738 38.460 0.094 0.000 0.989 76 Y HN 0.720 nan 8.280 nan 0.000 0.527 77 S N -0.558 115.338 115.700 0.327 0.000 2.690 77 S HA 0.412 4.885 4.470 0.006 0.000 0.291 77 S C 0.074 174.626 174.600 -0.080 0.000 1.138 77 S CA -0.594 57.693 58.200 0.146 0.000 1.013 77 S CB 0.576 63.836 63.200 0.101 0.000 1.053 77 S HN 0.315 nan 8.310 nan 0.000 0.539 78 T N 1.404 115.783 114.554 -0.292 0.000 2.899 78 T HA 0.591 4.944 4.350 0.006 0.000 0.295 78 T C -0.127 174.510 174.700 -0.104 0.000 1.033 78 T CA -0.498 61.379 62.100 -0.372 0.000 1.084 78 T CB 0.276 68.953 68.868 -0.319 0.000 0.979 78 T HN 0.564 nan 8.240 nan 0.000 0.532 79 M N 1.804 121.380 119.600 -0.040 0.000 2.591 79 M HA 0.394 4.878 4.480 0.006 0.000 0.306 79 M C 0.167 176.502 176.300 0.059 0.000 1.190 79 M CA -0.923 54.398 55.300 0.035 0.000 0.889 79 M CB 2.597 35.247 32.600 0.083 0.000 1.728 79 M HN 0.764 nan 8.290 nan 0.000 0.458 80 S N 3.158 118.909 115.700 0.085 0.000 2.510 80 S HA 0.590 5.064 4.470 0.006 0.000 0.279 80 S C -0.642 174.091 174.600 0.222 0.000 1.284 80 S CA -0.582 57.684 58.200 0.109 0.000 1.059 80 S CB -0.232 63.014 63.200 0.076 0.000 0.901 80 S HN 0.553 nan 8.310 nan 0.000 0.491 81 I N 1.634 122.325 120.570 0.203 0.000 3.074 81 I HA 0.710 4.883 4.170 0.006 0.000 0.310 81 I C -0.955 175.272 176.117 0.184 0.000 1.153 81 I CA -0.794 60.625 61.300 0.197 0.000 0.993 81 I CB 2.491 40.564 38.000 0.121 0.000 1.237 81 I HN 0.359 nan 8.210 nan 0.000 0.443 82 T N 1.904 116.551 114.554 0.154 0.000 2.881 82 T HA 0.306 4.659 4.350 0.006 0.000 0.291 82 T C -1.154 173.618 174.700 0.120 0.000 0.990 82 T CA -0.190 61.994 62.100 0.141 0.000 0.976 82 T CB 1.219 70.176 68.868 0.149 0.000 0.970 82 T HN 0.693 nan 8.240 nan 0.000 0.438 83 D N 1.522 121.972 120.400 0.084 0.000 2.225 83 D HA 0.433 5.076 4.640 0.006 0.000 0.248 83 D C -0.702 175.667 176.300 0.114 0.000 1.096 83 D CA -0.320 53.712 54.000 0.054 0.000 0.863 83 D CB 0.619 41.449 40.800 0.050 0.000 1.156 83 D HN 0.489 nan 8.370 nan 0.000 0.450 84 c N 4.850 123.510 118.600 0.099 0.000 2.319 84 c HA 0.639 5.212 4.570 0.006 0.000 0.323 84 c C -0.064 174.155 174.090 0.216 0.000 1.277 84 c CA -0.804 55.618 56.329 0.155 0.000 1.517 84 c CB 0.079 42.616 42.510 0.046 0.000 2.206 84 c HN 0.517 nan 8.230 nan 0.000 0.486 85 R N 1.879 122.573 120.500 0.322 0.000 2.621 85 R HA 0.370 4.714 4.340 0.006 0.000 0.284 85 R C -0.753 175.670 176.300 0.205 0.000 0.998 85 R CA -0.606 55.655 56.100 0.269 0.000 0.895 85 R CB 2.030 32.410 30.300 0.134 0.000 1.195 85 R HN 0.737 nan 8.270 nan 0.000 0.450 86 E N 1.668 121.878 120.200 0.017 0.000 2.413 86 E HA 0.009 4.363 4.350 0.006 0.000 0.263 86 E C 0.311 176.843 176.600 -0.114 0.000 1.015 86 E CA 0.398 56.636 56.400 -0.271 0.000 0.916 86 E CB 0.850 30.393 29.700 -0.262 0.000 0.947 86 E HN 0.519 nan 8.360 nan 0.000 0.440 87 T N -0.873 113.603 114.554 -0.130 0.000 2.849 87 T HA 0.310 4.663 4.350 0.006 0.000 0.276 87 T C 1.304 175.968 174.700 -0.060 0.000 0.971 87 T CA -0.388 61.677 62.100 -0.058 0.000 0.949 87 T CB 1.315 70.160 68.868 -0.039 0.000 1.093 87 T HN 0.459 nan 8.240 nan 0.000 0.545 88 G N 0.195 108.975 108.800 -0.034 0.000 2.422 88 G HA2 -0.131 3.833 3.960 0.006 0.000 0.218 88 G HA3 -0.131 3.833 3.960 0.006 0.000 0.218 88 G C 1.617 176.497 174.900 -0.033 0.000 1.140 88 G CA 0.779 45.862 45.100 -0.029 0.000 0.775 88 G HN 0.951 nan 8.290 nan 0.000 0.545 89 S N -0.400 115.278 115.700 -0.036 0.000 2.607 89 S HA 0.220 4.694 4.470 0.006 0.000 0.224 89 S C 1.112 175.681 174.600 -0.051 0.000 0.969 89 S CA 0.377 58.556 58.200 -0.035 0.000 0.927 89 S CB -0.044 63.140 63.200 -0.027 0.000 0.772 89 S HN 0.137 nan 8.310 nan 0.000 0.533 90 S N 1.854 117.508 115.700 -0.077 0.000 2.510 90 S HA 0.405 4.879 4.470 0.006 0.000 0.279 90 S C -0.491 174.072 174.600 -0.061 0.000 1.284 90 S CA -0.461 57.676 58.200 -0.105 0.000 1.059 90 S CB 0.261 63.342 63.200 -0.198 0.000 0.901 90 S HN 0.611 nan 8.310 nan 0.000 0.491 91 K N 4.326 124.703 120.400 -0.039 0.000 2.616 91 K HA 0.129 4.452 4.320 0.006 0.000 0.255 91 K C -1.617 175.001 176.600 0.030 0.000 0.995 91 K CA -0.679 55.611 56.287 0.005 0.000 0.860 91 K CB 0.722 33.220 32.500 -0.003 0.000 1.264 91 K HN 0.681 nan 8.250 nan 0.000 0.451 92 Y N 5.511 125.795 120.300 -0.027 0.000 2.805 92 Y HA -0.028 4.521 4.550 -0.000 0.000 0.331 92 Y C -1.957 173.937 175.900 -0.009 0.000 1.241 92 Y CA -0.124 57.968 58.100 -0.012 0.000 1.546 92 Y CB 0.560 39.017 38.460 -0.004 0.000 1.248 92 Y HN 0.621 nan 8.280 nan 0.000 0.559 93 P HA 0.079 nan 4.420 nan 0.000 0.223 93 P C -0.852 176.298 177.300 -0.251 0.000 1.128 93 P CA 0.344 62.975 63.100 -0.782 0.000 0.664 93 P CB 0.236 31.464 31.700 -0.786 0.000 0.973 94 N N -1.741 116.844 118.700 -0.192 0.000 2.722 94 N HA -0.161 4.583 4.740 0.006 0.000 0.274 94 N C -0.643 174.830 175.510 -0.060 0.000 0.987 94 N CA -0.301 52.693 53.050 -0.094 0.000 0.817 94 N CB -1.839 36.599 38.487 -0.081 0.000 0.921 94 N HN 0.148 nan 8.380 nan 0.000 0.565 95 c N 0.671 119.257 118.600 -0.023 0.000 2.657 95 c HA 0.632 5.205 4.570 0.006 0.000 0.404 95 c C 1.187 175.234 174.090 -0.073 0.000 1.291 95 c CA -0.327 55.979 56.329 -0.040 0.000 2.218 95 c CB 0.097 42.676 42.510 0.114 0.000 2.687 95 c HN 0.664 nan 8.230 nan 0.000 0.634 96 A N 1.848 124.514 122.820 -0.257 0.000 2.459 96 A HA 0.756 5.079 4.320 0.006 0.000 0.296 96 A C -1.605 175.779 177.584 -0.333 0.000 1.039 96 A CA -0.364 51.588 52.037 -0.142 0.000 0.698 96 A CB 0.696 19.646 19.000 -0.083 0.000 1.261 96 A HN 0.771 nan 8.150 nan 0.000 0.405 97 Y N 0.723 121.044 120.300 0.035 0.000 2.499 97 Y HA 0.572 5.126 4.550 0.006 0.000 0.347 97 Y C 0.316 176.248 175.900 0.054 0.000 0.987 97 Y CA -0.645 57.483 58.100 0.048 0.000 1.044 97 Y CB 2.212 40.711 38.460 0.064 0.000 1.245 97 Y HN 0.713 nan 8.280 nan 0.000 0.461 98 K N 1.143 121.669 120.400 0.210 0.000 2.201 98 K HA 0.427 4.751 4.320 0.006 0.000 0.278 98 K C -0.983 175.726 176.600 0.182 0.000 1.027 98 K CA -0.273 56.103 56.287 0.149 0.000 0.909 98 K CB 0.702 33.263 32.500 0.102 0.000 1.062 98 K HN 0.701 nan 8.250 nan 0.000 0.465 99 T N 3.318 117.965 114.554 0.155 0.000 2.743 99 T HA 0.222 4.575 4.350 0.006 0.000 0.292 99 T C -0.950 173.809 174.700 0.099 0.000 0.972 99 T CA -0.413 61.783 62.100 0.160 0.000 0.967 99 T CB 1.181 70.154 68.868 0.175 0.000 0.926 99 T HN 0.527 nan 8.240 nan 0.000 0.459 100 T N 3.875 118.483 114.554 0.091 0.000 2.833 100 T HA 0.349 4.703 4.350 0.006 0.000 0.297 100 T C -0.241 174.482 174.700 0.038 0.000 1.015 100 T CA -0.727 61.406 62.100 0.056 0.000 0.963 100 T CB 1.430 70.333 68.868 0.059 0.000 0.955 100 T HN 0.461 nan 8.240 nan 0.000 0.449 101 Q N 2.584 122.386 119.800 0.003 0.000 2.259 101 Q HA 0.714 5.057 4.340 0.006 0.000 0.249 101 Q C -0.833 175.167 176.000 0.001 0.000 0.914 101 Q CA -0.249 55.541 55.803 -0.022 0.000 0.904 101 Q CB 0.836 29.523 28.738 -0.084 0.000 1.213 101 Q HN 0.868 nan 8.270 nan 0.000 0.428 102 A N 3.716 126.546 122.820 0.017 0.000 2.599 102 A HA 0.706 5.029 4.320 0.006 0.000 0.290 102 A C -1.536 176.065 177.584 0.029 0.000 1.101 102 A CA -0.927 51.125 52.037 0.025 0.000 0.674 102 A CB 1.565 20.592 19.000 0.044 0.000 1.277 102 A HN 0.756 nan 8.150 nan 0.000 0.419 103 N N 0.717 119.428 118.700 0.018 0.000 2.531 103 N HA 0.607 5.350 4.740 0.006 0.000 0.268 103 N C -1.061 174.443 175.510 -0.009 0.000 1.023 103 N CA -0.357 52.696 53.050 0.005 0.000 0.896 103 N CB 1.295 39.774 38.487 -0.013 0.000 1.233 103 N HN 0.498 nan 8.380 nan 0.000 0.512 104 K N 0.780 121.176 120.400 -0.008 0.000 2.548 104 K HA 0.341 4.665 4.320 0.006 0.000 0.282 104 K C -1.055 175.512 176.600 -0.055 0.000 1.006 104 K CA -0.793 55.483 56.287 -0.018 0.000 0.892 104 K CB 0.874 33.422 32.500 0.079 0.000 1.499 104 K HN 0.535 nan 8.250 nan 0.000 0.433 105 H N 0.697 119.809 119.070 0.069 0.000 2.707 105 H HA 0.296 4.856 4.556 0.006 0.000 0.359 105 H C 0.379 175.736 175.328 0.049 0.000 1.113 105 H CA -0.129 55.953 56.048 0.058 0.000 1.422 105 H CB 0.375 30.162 29.762 0.042 0.000 1.443 105 H HN 0.408 nan 8.280 nan 0.000 0.591 106 I N 0.246 120.899 120.570 0.139 0.000 2.525 106 I HA 0.538 4.712 4.170 0.006 0.000 0.301 106 I C -0.793 175.256 176.117 -0.113 0.000 0.992 106 I CA -0.851 60.456 61.300 0.012 0.000 1.162 106 I CB 1.597 39.665 38.000 0.113 0.000 1.332 106 I HN 0.408 nan 8.210 nan 0.000 0.458 107 I N 6.206 126.571 120.570 -0.342 0.000 2.418 107 I HA 0.484 4.658 4.170 0.006 0.000 0.287 107 I C -0.448 175.420 176.117 -0.415 0.000 1.008 107 I CA -0.897 60.232 61.300 -0.286 0.000 1.104 107 I CB 1.925 39.788 38.000 -0.229 0.000 1.264 107 I HN 0.563 nan 8.210 nan 0.000 0.438 108 V N 2.654 122.436 119.914 -0.220 0.000 2.914 108 V HA 0.929 5.053 4.120 0.006 0.000 0.314 108 V C -0.128 175.922 176.094 -0.074 0.000 1.084 108 V CA -0.758 61.442 62.300 -0.165 0.000 0.963 108 V CB 1.756 33.480 31.823 -0.164 0.000 1.025 108 V HN 0.734 nan 8.190 nan 0.000 0.432 109 A N 1.892 124.686 122.820 -0.043 0.000 2.301 109 A HA 0.771 5.095 4.320 0.006 0.000 0.312 109 A C -0.094 177.406 177.584 -0.139 0.000 1.182 109 A CA -0.321 51.712 52.037 -0.006 0.000 0.826 109 A CB 0.433 19.497 19.000 0.107 0.000 1.134 109 A HN 1.160 nan 8.150 nan 0.000 0.501 110 c N 1.315 119.804 118.600 -0.185 0.000 2.529 110 c HA 0.871 5.445 4.570 0.006 0.000 0.329 110 c C 0.099 173.850 174.090 -0.565 0.000 1.194 110 c CA -0.447 55.542 56.329 -0.565 0.000 1.779 110 c CB 0.979 42.855 42.510 -1.056 0.000 2.322 110 c HN 0.965 nan 8.230 nan 0.000 0.500 111 E N -0.058 119.817 120.200 -0.542 0.000 2.407 111 E HA 0.573 4.926 4.350 0.006 0.000 0.279 111 E C -0.351 176.219 176.600 -0.050 0.000 1.012 111 E CA -0.205 56.102 56.400 -0.154 0.000 0.800 111 E CB 2.246 31.907 29.700 -0.066 0.000 1.276 111 E HN 1.320 nan 8.360 nan 0.000 0.452 112 G N 1.684 110.564 108.800 0.133 0.000 2.655 112 G HA2 -0.192 3.772 3.960 0.006 0.000 0.680 112 G HA3 -0.192 3.772 3.960 0.006 0.000 0.680 112 G C -1.089 173.896 174.900 0.141 0.000 1.302 112 G CA -0.343 44.814 45.100 0.096 0.000 0.872 112 G HN 0.616 nan 8.290 nan 0.000 0.540 113 N N 0.902 119.642 118.700 0.068 0.000 2.549 113 N HA 0.531 5.274 4.740 0.006 0.000 0.281 113 N C -1.772 173.753 175.510 0.025 0.000 1.084 113 N CA -1.090 51.989 53.050 0.050 0.000 0.862 113 N CB 1.338 39.841 38.487 0.026 0.000 1.333 113 N HN 0.715 nan 8.380 nan 0.000 0.523 114 P HA -0.007 nan 4.420 nan 0.000 0.269 114 P C -1.241 176.098 177.300 0.064 0.000 1.215 114 P CA 0.016 63.136 63.100 0.033 0.000 0.780 114 P CB 0.680 32.384 31.700 0.008 0.000 0.898 115 Y N 2.625 122.873 120.300 -0.087 0.000 2.556 115 Y HA 0.354 4.908 4.550 0.006 0.000 0.352 115 Y C 0.130 175.938 175.900 -0.154 0.000 1.006 115 Y CA -0.412 57.620 58.100 -0.113 0.000 1.277 115 Y CB -0.136 38.250 38.460 -0.123 0.000 1.136 115 Y HN 0.265 nan 8.280 nan 0.000 0.523 116 V N 3.722 123.454 119.914 -0.304 0.000 3.126 116 V HA 0.760 4.883 4.120 0.006 0.000 0.314 116 V C -2.926 172.877 176.094 -0.485 0.000 1.138 116 V CA -3.442 58.655 62.300 -0.339 0.000 1.034 116 V CB 1.924 33.623 31.823 -0.207 0.000 1.075 116 V HN 0.453 nan 8.190 nan 0.000 0.442 117 P HA 0.283 nan 4.420 nan 0.000 0.271 117 P C 0.469 177.303 177.300 -0.777 0.000 1.220 117 P CA 0.271 62.839 63.100 -0.887 0.000 0.768 117 P CB 1.005 31.712 31.700 -1.654 0.000 0.848 118 V N -0.060 119.557 119.914 -0.494 0.000 3.548 118 V HA 0.352 4.476 4.120 0.006 0.000 0.279 118 V C 0.143 176.071 176.094 -0.278 0.000 1.446 118 V CA 0.583 62.684 62.300 -0.332 0.000 1.023 118 V CB -0.442 31.142 31.823 -0.397 0.000 0.820 118 V HN 0.447 nan 8.190 nan 0.000 0.438 119 H N -0.334 118.842 119.070 0.177 0.000 2.996 119 H HA 0.483 5.043 4.556 0.006 0.000 0.368 119 H C -1.930 173.574 175.328 0.293 0.000 1.185 119 H CA -0.886 55.335 56.048 0.288 0.000 1.160 119 H CB 2.340 32.174 29.762 0.119 0.000 1.820 119 H HN 0.235 nan 8.280 nan 0.000 0.547 120 F N 1.980 122.036 119.950 0.176 0.000 2.371 120 F HA 0.132 4.662 4.527 0.006 0.000 0.363 120 F C 0.928 176.705 175.800 -0.040 0.000 1.122 120 F CA -0.234 57.718 58.000 -0.080 0.000 1.129 120 F CB 0.660 39.207 39.000 -0.754 0.000 1.173 120 F HN 0.552 nan 8.300 nan 0.000 0.489 121 D N 3.614 123.815 120.400 -0.332 0.000 2.201 121 D HA 0.356 5.000 4.640 0.006 0.000 0.209 121 D C -0.066 176.141 176.300 -0.155 0.000 0.961 121 D CA 1.254 55.151 54.000 -0.172 0.000 0.861 121 D CB 0.442 41.145 40.800 -0.162 0.000 0.997 121 D HN 0.611 nan 8.370 nan 0.000 0.486 122 A N -1.238 121.356 122.820 -0.377 0.000 2.456 122 A HA 0.560 4.883 4.320 0.006 0.000 0.294 122 A C -1.329 176.163 177.584 -0.154 0.000 1.057 122 A CA -0.205 51.768 52.037 -0.107 0.000 0.623 122 A CB 0.589 19.558 19.000 -0.052 0.000 1.338 122 A HN 0.195 nan 8.150 nan 0.000 0.464 123 S N -0.688 115.067 115.700 0.092 0.000 2.568 123 S HA 0.896 5.370 4.470 0.006 0.000 0.293 123 S C -0.734 173.925 174.600 0.098 0.000 1.089 123 S CA -0.381 57.896 58.200 0.128 0.000 0.945 123 S CB 1.502 64.861 63.200 0.266 0.000 1.077 123 S HN 1.674 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.988 119.914 0.123 0.000 2.409 124 V HA 0.000 4.124 4.120 0.006 0.000 0.244 124 V CA 0.000 62.374 62.300 0.124 0.000 1.235 124 V CB 0.000 31.868 31.823 0.074 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556