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 1jvt_1_B DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.609 176.600 0.015 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.508 32.500 0.013 0.000 1.064 2 E N 1.557 121.768 120.200 0.017 0.000 2.176 2 E HA 0.551 4.942 4.350 0.068 0.000 0.267 2 E C 0.347 176.964 176.600 0.029 0.000 0.893 2 E CA -0.206 56.207 56.400 0.022 0.000 0.761 2 E CB 1.365 31.076 29.700 0.019 0.000 1.133 2 E HN 0.878 nan 8.360 nan 0.000 0.409 3 T N 1.185 115.759 114.554 0.033 0.000 2.856 3 T HA 0.256 4.647 4.350 0.068 0.000 0.306 3 T C 1.283 176.015 174.700 0.053 0.000 1.062 3 T CA 0.017 62.140 62.100 0.038 0.000 1.083 3 T CB 1.435 70.325 68.868 0.036 0.000 0.984 3 T HN 0.543 nan 8.240 nan 0.000 0.542 4 A N 1.407 124.260 122.820 0.056 0.000 1.972 4 A HA 0.199 4.560 4.320 0.068 0.000 0.219 4 A C 2.592 180.245 177.584 0.115 0.000 1.169 4 A CA 1.595 53.681 52.037 0.081 0.000 0.635 4 A CB -1.386 17.653 19.000 0.065 0.000 0.810 4 A HN 1.221 nan 8.150 nan 0.000 0.446 5 A N -0.407 122.463 122.820 0.083 0.000 1.968 5 A HA 0.305 4.666 4.320 0.068 0.000 0.217 5 A C 2.402 180.074 177.584 0.146 0.000 1.169 5 A CA 1.600 53.696 52.037 0.098 0.000 0.638 5 A CB -0.722 18.302 19.000 0.041 0.000 0.812 5 A HN 0.932 nan 8.150 nan 0.000 0.446 6 A N -0.130 122.751 122.820 0.102 0.000 1.968 6 A HA -0.059 4.302 4.320 0.068 0.000 0.217 6 A C 2.068 179.703 177.584 0.084 0.000 1.169 6 A CA 1.760 53.849 52.037 0.086 0.000 0.638 6 A CB -0.351 18.681 19.000 0.053 0.000 0.812 6 A HN 0.522 nan 8.150 nan 0.000 0.446 7 K N -1.266 119.188 120.400 0.089 0.000 2.057 7 K HA -0.136 4.225 4.320 0.068 0.000 0.206 7 K C 1.739 178.376 176.600 0.061 0.000 1.050 7 K CA 1.564 57.885 56.287 0.057 0.000 0.935 7 K CB -0.352 32.191 32.500 0.070 0.000 0.715 7 K HN 0.376 nan 8.250 nan 0.000 0.439 8 F N 2.148 122.126 119.950 0.047 0.000 2.126 8 F HA -0.175 4.387 4.527 0.058 0.000 0.299 8 F C 1.822 177.666 175.800 0.073 0.000 1.096 8 F CA 1.772 59.843 58.000 0.119 0.000 1.255 8 F CB -0.013 39.072 39.000 0.142 0.000 0.997 8 F HN 0.135 nan 8.300 nan 0.000 0.479 9 E N -0.178 120.118 120.200 0.160 0.000 2.106 9 E HA -0.245 4.146 4.350 0.068 0.000 0.192 9 E C 2.328 178.892 176.600 -0.060 0.000 0.984 9 E CA 1.021 57.456 56.400 0.060 0.000 0.806 9 E CB -0.234 29.544 29.700 0.129 0.000 0.750 9 E HN 0.402 nan 8.360 nan 0.000 0.458 10 R N 0.988 121.449 120.500 -0.065 0.000 2.073 10 R HA -0.170 4.211 4.340 0.068 0.000 0.234 10 R C 2.132 178.340 176.300 -0.153 0.000 1.134 10 R CA 1.651 57.705 56.100 -0.077 0.000 0.952 10 R CB 0.067 30.331 30.300 -0.059 0.000 0.850 10 R HN 0.171 nan 8.270 nan 0.000 0.433 11 Q N -1.480 118.104 119.800 -0.361 0.000 2.212 11 Q HA -0.071 4.310 4.340 0.068 0.000 0.199 11 Q C 1.157 176.544 176.000 -1.020 0.000 0.950 11 Q CA 0.843 56.236 55.803 -0.684 0.000 0.863 11 Q CB 0.386 28.534 28.738 -0.984 0.000 0.944 11 Q HN 0.592 nan 8.270 nan 0.000 0.465 12 H N -1.736 116.986 119.070 -0.579 0.000 3.046 12 H HA 0.256 4.858 4.556 0.077 0.000 0.262 12 H C 0.181 175.306 175.328 -0.338 0.000 1.044 12 H CA 0.081 55.710 56.048 -0.697 0.000 1.209 12 H CB 0.846 29.956 29.762 -1.087 0.000 1.507 12 H HN 0.096 nan 8.280 nan 0.000 0.507 13 M N 1.362 120.911 119.600 -0.086 0.000 2.180 13 M HA 0.219 4.740 4.480 0.068 0.000 0.350 13 M C -0.653 175.701 176.300 0.091 0.000 1.125 13 M CA -0.260 55.060 55.300 0.035 0.000 1.031 13 M CB 1.601 34.240 32.600 0.065 0.000 1.623 13 M HN -0.009 nan 8.290 nan 0.000 0.451 14 D N 0.969 121.415 120.400 0.076 0.000 2.429 14 D HA 0.304 4.985 4.640 0.068 0.000 0.255 14 D C -0.019 176.373 176.300 0.153 0.000 1.257 14 D CA -0.046 54.009 54.000 0.091 0.000 0.890 14 D CB 0.849 41.701 40.800 0.085 0.000 1.267 14 D HN 0.429 nan 8.370 nan 0.000 0.521 15 S N -0.131 115.640 115.700 0.118 0.000 2.603 15 S HA -0.069 4.442 4.470 0.068 0.000 0.220 15 S C 1.999 176.664 174.600 0.108 0.000 0.967 15 S CA 0.492 58.765 58.200 0.121 0.000 0.920 15 S CB 0.029 63.281 63.200 0.087 0.000 0.773 15 S HN 0.563 nan 8.310 nan 0.000 0.529 16 S N 2.520 118.283 115.700 0.104 0.000 2.349 16 S HA -0.104 4.407 4.470 0.068 0.000 0.216 16 S C 1.220 175.855 174.600 0.058 0.000 1.033 16 S CA 1.098 59.340 58.200 0.069 0.000 1.021 16 S CB -1.285 61.948 63.200 0.055 0.000 0.968 16 S HN 0.544 nan 8.310 nan 0.000 0.426 17 T N 0.969 115.567 114.554 0.073 0.000 2.902 17 T HA 0.563 4.954 4.350 0.068 0.000 0.280 17 T C 1.102 175.735 174.700 -0.111 0.000 0.992 17 T CA -0.252 61.826 62.100 -0.037 0.000 1.015 17 T CB 1.560 70.372 68.868 -0.092 0.000 1.044 17 T HN 0.422 nan 8.240 nan 0.000 0.520 18 S N -0.716 114.869 115.700 -0.191 0.000 2.503 18 S HA 0.524 5.035 4.470 0.068 0.000 0.217 18 S C 0.663 175.032 174.600 -0.385 0.000 0.999 18 S CA -0.173 57.917 58.200 -0.183 0.000 0.914 18 S CB -0.077 63.068 63.200 -0.091 0.000 0.782 18 S HN 1.151 nan 8.310 nan 0.000 0.520 19 A N 0.616 123.062 122.820 -0.623 0.000 2.594 19 A HA 0.845 5.206 4.320 0.068 0.000 0.291 19 A C -0.500 176.600 177.584 -0.806 0.000 1.105 19 A CA -0.551 51.114 52.037 -0.618 0.000 0.694 19 A CB 0.516 19.342 19.000 -0.290 0.000 1.291 19 A HN 0.812 nan 8.150 nan 0.000 0.410 20 A N 0.873 123.334 122.820 -0.599 0.000 2.545 20 A HA 0.445 4.806 4.320 0.068 0.000 0.253 20 A C 1.216 178.501 177.584 -0.499 0.000 1.074 20 A CA 0.626 52.202 52.037 -0.768 0.000 0.760 20 A CB -0.482 18.274 19.000 -0.406 0.000 1.005 20 A HN 1.161 nan 8.150 nan 0.000 0.506 21 S N 1.493 116.919 115.700 -0.456 0.000 2.354 21 S HA -0.058 4.453 4.470 0.068 0.000 0.219 21 S C 1.198 175.785 174.600 -0.021 0.000 1.035 21 S CA 1.564 59.711 58.200 -0.089 0.000 1.037 21 S CB -0.327 62.951 63.200 0.131 0.000 0.956 21 S HN 1.274 nan 8.310 nan 0.000 0.428 22 S N -0.330 115.406 115.700 0.060 0.000 2.776 22 S HA 0.421 4.932 4.470 0.068 0.000 0.292 22 S C 0.613 175.263 174.600 0.083 0.000 1.187 22 S CA -0.169 58.060 58.200 0.050 0.000 0.834 22 S CB 1.296 64.528 63.200 0.052 0.000 1.199 22 S HN 0.250 nan 8.310 nan 0.000 0.514 23 S N 0.018 115.756 115.700 0.064 0.000 2.555 23 S HA 0.016 4.527 4.470 0.068 0.000 0.230 23 S C 1.022 175.681 174.600 0.099 0.000 0.978 23 S CA 0.663 58.909 58.200 0.077 0.000 0.934 23 S CB -0.787 62.444 63.200 0.053 0.000 0.766 23 S HN 0.696 nan 8.310 nan 0.000 0.533 24 N N -0.098 118.658 118.700 0.094 0.000 2.299 24 N HA 0.022 4.803 4.740 0.068 0.000 0.187 24 N C 1.164 176.723 175.510 0.082 0.000 1.099 24 N CA -0.001 53.096 53.050 0.078 0.000 0.867 24 N CB -0.062 38.451 38.487 0.044 0.000 0.974 24 N HN 0.507 nan 8.380 nan 0.000 0.477 25 Y N 1.496 121.788 120.300 -0.013 0.000 2.069 25 Y HA -0.355 4.233 4.550 0.064 0.000 0.278 25 Y C 2.506 178.364 175.900 -0.070 0.000 1.175 25 Y CA 1.877 59.948 58.100 -0.049 0.000 1.134 25 Y CB -0.597 37.839 38.460 -0.039 0.000 0.965 25 Y HN 0.110 nan 8.280 nan 0.000 0.498 26 c N 0.936 119.580 118.600 0.072 0.000 2.429 26 c HA -0.189 4.422 4.570 0.068 0.000 0.277 26 c C 2.496 176.525 174.090 -0.102 0.000 1.262 26 c CA 1.311 57.615 56.329 -0.041 0.000 1.733 26 c CB -1.346 41.237 42.510 0.122 0.000 2.010 26 c HN 0.659 nan 8.230 nan 0.000 0.483 27 N N 0.553 119.285 118.700 0.053 0.000 2.166 27 N HA -0.166 4.615 4.740 0.068 0.000 0.186 27 N C 1.812 177.303 175.510 -0.031 0.000 1.019 27 N CA 1.085 54.202 53.050 0.112 0.000 0.856 27 N CB -0.657 37.901 38.487 0.119 0.000 0.993 27 N HN 0.711 nan 8.380 nan 0.000 0.426 28 Q N 0.196 119.923 119.800 -0.122 0.000 1.993 28 Q HA -0.075 4.306 4.340 0.068 0.000 0.202 28 Q C 1.769 177.604 176.000 -0.275 0.000 0.984 28 Q CA 1.172 56.867 55.803 -0.178 0.000 0.837 28 Q CB 0.042 28.659 28.738 -0.201 0.000 0.902 28 Q HN 0.104 nan 8.270 nan 0.000 0.423 29 M N -0.058 119.241 119.600 -0.502 0.000 2.108 29 M HA -0.149 4.372 4.480 0.068 0.000 0.261 29 M C 2.143 178.253 176.300 -0.316 0.000 1.066 29 M CA 1.350 56.268 55.300 -0.637 0.000 1.107 29 M CB -0.868 30.926 32.600 -1.343 0.000 1.356 29 M HN 0.367 nan 8.290 nan 0.000 0.406 30 M N -0.509 118.966 119.600 -0.208 0.000 2.175 30 M HA -0.160 4.361 4.480 0.068 0.000 0.264 30 M C 2.069 178.344 176.300 -0.041 0.000 1.063 30 M CA 1.375 56.611 55.300 -0.106 0.000 1.119 30 M CB -1.171 31.233 32.600 -0.326 0.000 1.377 30 M HN 0.290 nan 8.290 nan 0.000 0.415 31 K N 0.366 120.742 120.400 -0.041 0.000 2.062 31 K HA -0.103 4.258 4.320 0.068 0.000 0.205 31 K C 2.108 178.687 176.600 -0.035 0.000 1.051 31 K CA 1.728 58.010 56.287 -0.010 0.000 0.941 31 K CB 0.058 32.554 32.500 -0.008 0.000 0.719 31 K HN 0.352 nan 8.250 nan 0.000 0.440 32 S N 0.362 116.015 115.700 -0.079 0.000 2.423 32 S HA -0.031 4.480 4.470 0.068 0.000 0.231 32 S C 1.525 176.089 174.600 -0.059 0.000 1.014 32 S CA 0.470 58.623 58.200 -0.078 0.000 0.965 32 S CB -0.064 63.063 63.200 -0.121 0.000 0.785 32 S HN 0.207 nan 8.310 nan 0.000 0.495 33 R N 1.565 122.036 120.500 -0.048 0.000 2.388 33 R HA 0.286 4.667 4.340 0.068 0.000 0.247 33 R C -0.183 176.103 176.300 -0.022 0.000 0.931 33 R CA -0.028 56.059 56.100 -0.023 0.000 1.082 33 R CB -1.125 29.191 30.300 0.026 0.000 1.135 33 R HN 0.432 nan 8.270 nan 0.000 0.525 34 N N 0.466 119.157 118.700 -0.015 0.000 2.780 34 N HA -0.167 4.614 4.740 0.068 0.000 0.248 34 N C 0.166 175.674 175.510 -0.003 0.000 1.102 34 N CA 0.558 53.606 53.050 -0.003 0.000 0.697 34 N CB -1.563 36.920 38.487 -0.006 0.000 1.028 34 N HN 0.298 nan 8.380 nan 0.000 0.554 35 L N -0.554 120.668 121.223 -0.002 0.000 2.667 35 L HA 0.146 4.527 4.340 0.068 0.000 0.232 35 L C 1.517 178.422 176.870 0.058 0.000 1.138 35 L CA 1.072 55.909 54.840 -0.005 0.000 0.921 35 L CB 0.146 42.171 42.059 -0.056 0.000 1.180 35 L HN 0.312 nan 8.230 nan 0.000 0.487 36 T N -5.631 108.982 114.554 0.099 0.000 3.231 36 T HA 0.096 4.487 4.350 0.068 0.000 0.292 36 T C 1.373 176.210 174.700 0.229 0.000 1.001 36 T CA -0.431 61.781 62.100 0.187 0.000 0.920 36 T CB 0.462 69.466 68.868 0.226 0.000 1.140 36 T HN -0.121 nan 8.240 nan 0.000 0.525 37 K N 2.773 123.253 120.400 0.135 0.000 1.964 37 K HA -0.122 4.239 4.320 0.068 0.000 0.218 37 K C 1.636 178.319 176.600 0.139 0.000 1.043 37 K CA 2.448 58.816 56.287 0.135 0.000 0.966 37 K CB -0.580 31.956 32.500 0.059 0.000 0.739 37 K HN 0.539 nan 8.250 nan 0.000 0.443 38 D N 0.727 121.122 120.400 -0.009 0.000 2.097 38 D HA -0.143 4.538 4.640 0.068 0.000 0.197 38 D C 1.126 177.106 176.300 -0.533 0.000 0.984 38 D CA 1.083 54.991 54.000 -0.154 0.000 0.826 38 D CB -0.112 40.623 40.800 -0.108 0.000 0.973 38 D HN 0.407 nan 8.370 nan 0.000 0.460 39 R N -1.484 118.776 120.500 -0.399 0.000 2.810 39 R HA 0.597 4.978 4.340 0.068 0.000 0.266 39 R C -1.270 174.979 176.300 -0.086 0.000 1.061 39 R CA -0.934 54.861 56.100 -0.509 0.000 0.943 39 R CB 0.677 30.808 30.300 -0.282 0.000 1.237 39 R HN -0.060 nan 8.270 nan 0.000 0.459 40 c N 1.559 120.186 118.600 0.045 0.000 2.373 40 c HA 0.306 4.917 4.570 0.068 0.000 0.354 40 c C 0.394 174.566 174.090 0.137 0.000 1.249 40 c CA -0.394 56.040 56.329 0.175 0.000 1.784 40 c CB -0.069 42.521 42.510 0.134 0.000 2.408 40 c HN 0.639 nan 8.230 nan 0.000 0.542 41 K N 4.524 125.025 120.400 0.168 0.000 2.379 41 K HA 0.105 4.466 4.320 0.068 0.000 0.284 41 K C -1.598 175.125 176.600 0.204 0.000 1.044 41 K CA -0.848 55.504 56.287 0.109 0.000 0.974 41 K CB 0.834 33.355 32.500 0.035 0.000 0.962 41 K HN 0.351 nan 8.250 nan 0.000 0.474 42 P HA -0.157 nan 4.420 nan 0.000 0.214 42 P C -0.463 176.954 177.300 0.196 0.000 1.163 42 P CA 0.758 63.950 63.100 0.154 0.000 0.883 42 P CB 0.258 32.005 31.700 0.078 0.000 0.788 43 V N -1.159 118.817 119.914 0.103 0.000 2.789 43 V HA 0.551 4.712 4.120 0.068 0.000 0.311 43 V C -0.617 175.449 176.094 -0.046 0.000 1.073 43 V CA -0.618 61.714 62.300 0.055 0.000 0.921 43 V CB 1.866 33.713 31.823 0.040 0.000 1.009 43 V HN -0.048 nan 8.190 nan 0.000 0.426 44 N N 0.734 119.355 118.700 -0.132 0.000 2.431 44 N HA 0.551 5.333 4.740 0.068 0.000 0.275 44 N C -1.222 174.049 175.510 -0.398 0.000 1.091 44 N CA -0.275 52.592 53.050 -0.304 0.000 0.922 44 N CB 2.346 40.564 38.487 -0.450 0.000 1.666 44 N HN 0.685 nan 8.380 nan 0.000 0.484 45 T N 2.567 116.787 114.554 -0.556 0.000 2.794 45 T HA 0.521 4.912 4.350 0.068 0.000 0.280 45 T C -0.977 173.293 174.700 -0.715 0.000 0.987 45 T CA -0.108 61.627 62.100 -0.609 0.000 0.993 45 T CB 0.194 68.486 68.868 -0.960 0.000 0.939 45 T HN 0.234 nan 8.240 nan 0.000 0.449 46 F N 1.750 121.542 119.950 -0.263 0.000 2.469 46 F HA 0.577 5.152 4.527 0.081 0.000 0.332 46 F C -0.006 175.578 175.800 -0.360 0.000 1.103 46 F CA -0.988 56.855 58.000 -0.263 0.000 0.979 46 F CB 1.559 40.478 39.000 -0.135 0.000 1.137 46 F HN 0.189 nan 8.300 nan 0.000 0.463 47 V N 3.299 123.130 119.914 -0.139 0.000 2.435 47 V HA 0.256 4.417 4.120 0.068 0.000 0.290 47 V C -0.196 175.775 176.094 -0.206 0.000 1.030 47 V CA -0.830 61.395 62.300 -0.126 0.000 0.881 47 V CB 1.206 33.075 31.823 0.077 0.000 0.983 47 V HN 0.627 nan 8.190 nan 0.000 0.445 48 H N 3.921 123.042 119.070 0.086 0.000 2.483 48 H HA 0.502 5.101 4.556 0.071 0.000 0.224 48 H C -0.264 175.094 175.328 0.050 0.000 1.690 48 H CA -0.188 55.894 56.048 0.056 0.000 1.217 48 H CB 0.331 30.099 29.762 0.010 0.000 1.619 48 H HN 0.629 nan 8.280 nan 0.000 0.528 49 E N 0.680 120.957 120.200 0.129 0.000 2.416 49 E HA 0.207 4.598 4.350 0.068 0.000 0.273 49 E C -0.116 176.540 176.600 0.092 0.000 0.935 49 E CA -0.766 55.695 56.400 0.103 0.000 0.784 49 E CB 2.092 31.845 29.700 0.089 0.000 1.301 49 E HN 0.345 nan 8.360 nan 0.000 0.454 50 S N 0.342 116.086 115.700 0.074 0.000 2.568 50 S HA 0.008 4.520 4.470 0.068 0.000 0.282 50 S C 1.230 175.873 174.600 0.072 0.000 1.338 50 S CA -0.508 57.732 58.200 0.066 0.000 1.045 50 S CB 0.602 63.832 63.200 0.050 0.000 0.873 50 S HN 0.543 nan 8.310 nan 0.000 0.516 51 L N 2.571 123.838 121.223 0.074 0.000 2.079 51 L HA -0.036 4.345 4.340 0.068 0.000 0.210 51 L C 2.506 179.410 176.870 0.058 0.000 1.081 51 L CA 2.361 57.250 54.840 0.082 0.000 0.752 51 L CB -1.461 40.644 42.059 0.077 0.000 0.896 51 L HN 0.957 nan 8.230 nan 0.000 0.433 52 A N -1.138 121.707 122.820 0.043 0.000 1.930 52 A HA -0.176 4.185 4.320 0.068 0.000 0.217 52 A C 1.963 179.561 177.584 0.023 0.000 1.175 52 A CA 1.670 53.724 52.037 0.027 0.000 0.627 52 A CB -0.661 18.353 19.000 0.025 0.000 0.815 52 A HN 0.501 nan 8.150 nan 0.000 0.443 53 D N -0.362 120.059 120.400 0.034 0.000 2.178 53 D HA -0.067 4.614 4.640 0.068 0.000 0.202 53 D C 2.028 178.343 176.300 0.024 0.000 0.974 53 D CA 1.251 55.269 54.000 0.030 0.000 0.841 53 D CB -0.184 40.640 40.800 0.041 0.000 0.953 53 D HN 0.252 nan 8.370 nan 0.000 0.478 54 V N 0.868 120.807 119.914 0.042 0.000 2.346 54 V HA -0.192 3.969 4.120 0.068 0.000 0.244 54 V C 2.330 178.410 176.094 -0.023 0.000 1.037 54 V CA 1.302 63.628 62.300 0.043 0.000 1.029 54 V CB -0.553 31.348 31.823 0.131 0.000 0.663 54 V HN 0.166 nan 8.190 nan 0.000 0.454 55 Q N 0.359 120.144 119.800 -0.025 0.000 2.226 55 Q HA -0.147 4.234 4.340 0.068 0.000 0.204 55 Q C 2.317 178.259 176.000 -0.097 0.000 0.975 55 Q CA 1.515 57.271 55.803 -0.079 0.000 0.866 55 Q CB -0.432 28.279 28.738 -0.046 0.000 0.915 55 Q HN 0.670 nan 8.270 nan 0.000 0.440 56 A N 0.531 123.313 122.820 -0.064 0.000 2.070 56 A HA -0.101 4.260 4.320 0.068 0.000 0.220 56 A C 2.249 179.760 177.584 -0.122 0.000 1.159 56 A CA 0.914 52.909 52.037 -0.070 0.000 0.656 56 A CB -0.411 18.570 19.000 -0.031 0.000 0.800 56 A HN 0.215 nan 8.150 nan 0.000 0.453 57 V N -0.917 118.917 119.914 -0.132 0.000 2.594 57 V HA -0.288 3.873 4.120 0.068 0.000 0.253 57 V C 2.253 178.201 176.094 -0.244 0.000 1.069 57 V CA 1.733 63.935 62.300 -0.164 0.000 1.082 57 V CB -1.115 30.642 31.823 -0.111 0.000 0.680 57 V HN 0.709 nan 8.190 nan 0.000 0.469 58 c N -0.217 118.180 118.600 -0.339 0.000 2.466 58 c HA 0.002 4.613 4.570 0.068 0.000 0.283 58 c C 2.243 175.899 174.090 -0.723 0.000 1.472 58 c CA 0.850 56.781 56.329 -0.664 0.000 1.765 58 c CB -1.381 40.842 42.510 -0.480 0.000 1.724 58 c HN 0.538 nan 8.230 nan 0.000 0.560 59 S N -0.718 114.753 115.700 -0.382 0.000 2.749 59 S HA 0.147 4.658 4.470 0.068 0.000 0.246 59 S C 0.672 175.167 174.600 -0.175 0.000 1.023 59 S CA -0.177 57.889 58.200 -0.223 0.000 1.012 59 S CB 0.319 63.450 63.200 -0.115 0.000 0.942 59 S HN 0.671 nan 8.310 nan 0.000 0.531 60 Q N 1.134 120.779 119.800 -0.258 0.000 3.058 60 Q HA 0.363 4.745 4.340 0.068 0.000 0.200 60 Q C -0.003 175.851 176.000 -0.243 0.000 1.157 60 Q CA -0.702 54.774 55.803 -0.545 0.000 0.438 60 Q CB 0.343 28.547 28.738 -0.890 0.000 5.373 60 Q HN 0.014 nan 8.270 nan 0.000 0.311 61 K N 2.671 122.884 120.400 -0.312 0.000 2.338 61 K HA 0.040 4.401 4.320 0.068 0.000 0.290 61 K C -0.703 175.921 176.600 0.040 0.000 1.069 61 K CA 0.059 56.374 56.287 0.047 0.000 0.941 61 K CB 0.023 32.605 32.500 0.137 0.000 1.023 61 K HN 0.432 nan 8.250 nan 0.000 0.477 62 N N 3.886 122.602 118.700 0.027 0.000 2.470 62 N HA 0.103 4.884 4.740 0.068 0.000 0.268 62 N C -0.717 174.680 175.510 -0.189 0.000 1.136 62 N CA -0.259 52.655 53.050 -0.228 0.000 0.961 62 N CB 0.822 39.224 38.487 -0.142 0.000 1.067 62 N HN 0.345 nan 8.380 nan 0.000 0.468 63 V N 0.176 119.927 119.914 -0.273 0.000 3.159 63 V HA 0.811 4.972 4.120 0.068 0.000 0.308 63 V C -0.185 175.802 176.094 -0.179 0.000 1.190 63 V CA -1.201 60.998 62.300 -0.169 0.000 1.037 63 V CB 0.945 32.692 31.823 -0.127 0.000 1.060 63 V HN 0.714 nan 8.190 nan 0.000 0.437 64 A N 0.848 123.599 122.820 -0.115 0.000 2.351 64 A HA 0.636 4.997 4.320 0.068 0.000 0.257 64 A C 0.402 177.936 177.584 -0.083 0.000 1.087 64 A CA -0.074 51.907 52.037 -0.094 0.000 0.798 64 A CB 0.044 19.007 19.000 -0.062 0.000 1.033 64 A HN 1.231 nan 8.150 nan 0.000 0.488 65 c N 0.755 119.315 118.600 -0.067 0.000 2.403 65 c HA 0.292 4.903 4.570 0.068 0.000 0.361 65 c C 2.014 176.094 174.090 -0.018 0.000 1.274 65 c CA -0.612 55.695 56.329 -0.037 0.000 2.433 65 c CB 0.620 43.119 42.510 -0.019 0.000 2.323 65 c HN 1.030 nan 8.230 nan 0.000 0.614 66 K N 1.517 121.922 120.400 0.009 0.000 2.103 66 K HA -0.155 4.206 4.320 0.068 0.000 0.207 66 K C 1.468 178.069 176.600 0.002 0.000 1.048 66 K CA 1.803 58.099 56.287 0.014 0.000 0.930 66 K CB -0.215 32.312 32.500 0.045 0.000 0.716 66 K HN 0.748 nan 8.250 nan 0.000 0.444 67 N N -0.119 118.575 118.700 -0.009 0.000 2.521 67 N HA -0.037 4.744 4.740 0.068 0.000 0.188 67 N C 1.015 176.509 175.510 -0.027 0.000 1.146 67 N CA 1.153 54.188 53.050 -0.026 0.000 0.893 67 N CB 0.437 38.891 38.487 -0.055 0.000 0.975 67 N HN 0.285 nan 8.380 nan 0.000 0.451 68 G N -0.847 107.937 108.800 -0.026 0.000 2.195 68 G HA2 -0.283 3.718 3.960 0.068 0.000 0.246 68 G HA3 -0.283 3.718 3.960 0.068 0.000 0.246 68 G C -0.162 174.718 174.900 -0.033 0.000 0.984 68 G CA 0.133 45.217 45.100 -0.027 0.000 0.633 68 G HN 0.497 nan 8.290 nan 0.000 0.525 69 Q N 0.122 119.900 119.800 -0.037 0.000 2.443 69 Q HA 0.481 4.862 4.340 0.068 0.000 0.232 69 Q C 1.199 177.169 176.000 -0.051 0.000 1.026 69 Q CA 0.800 56.580 55.803 -0.037 0.000 0.924 69 Q CB 0.501 29.217 28.738 -0.037 0.000 1.256 69 Q HN 0.452 nan 8.270 nan 0.000 0.519 70 T N -2.571 111.953 114.554 -0.051 0.000 3.228 70 T HA 0.070 4.461 4.350 0.068 0.000 0.278 70 T C 0.293 174.923 174.700 -0.117 0.000 1.014 70 T CA -0.544 61.506 62.100 -0.083 0.000 0.904 70 T CB -0.203 68.628 68.868 -0.063 0.000 1.110 70 T HN 0.591 nan 8.240 nan 0.000 0.541 71 N N 0.688 119.341 118.700 -0.077 0.000 2.558 71 N HA 0.169 4.950 4.740 0.068 0.000 0.281 71 N C -0.623 174.808 175.510 -0.131 0.000 1.219 71 N CA -0.426 52.610 53.050 -0.024 0.000 0.942 71 N CB -0.540 38.012 38.487 0.110 0.000 1.241 71 N HN 0.249 nan 8.380 nan 0.000 0.511 72 c N 0.762 119.144 118.600 -0.364 0.000 2.391 72 c HA 0.588 5.199 4.570 0.068 0.000 0.339 72 c C -0.796 172.884 174.090 -0.683 0.000 1.205 72 c CA -0.406 55.727 56.329 -0.327 0.000 1.937 72 c CB -0.138 42.261 42.510 -0.186 0.000 2.341 72 c HN 0.448 nan 8.230 nan 0.000 0.516 73 Y N 1.184 121.411 120.300 -0.122 0.000 2.442 73 Y HA 0.499 5.090 4.550 0.068 0.000 0.344 73 Y C -0.001 175.809 175.900 -0.151 0.000 0.976 73 Y CA -0.482 57.542 58.100 -0.128 0.000 1.040 73 Y CB 1.164 39.541 38.460 -0.138 0.000 1.228 73 Y HN 0.588 nan 8.280 nan 0.000 0.451 74 Q N 2.125 121.913 119.800 -0.020 0.000 2.293 74 Q HA 0.481 4.862 4.340 0.068 0.000 0.261 74 Q C -0.607 175.373 176.000 -0.033 0.000 0.960 74 Q CA -0.859 54.924 55.803 -0.033 0.000 0.882 74 Q CB 1.291 30.010 28.738 -0.031 0.000 1.275 74 Q HN 0.831 nan 8.270 nan 0.000 0.445 75 S N 3.181 118.892 115.700 0.017 0.000 2.562 75 S HA 0.042 4.553 4.470 0.068 0.000 0.281 75 S C 0.462 175.198 174.600 0.227 0.000 1.333 75 S CA -0.382 57.840 58.200 0.037 0.000 1.052 75 S CB 0.370 63.605 63.200 0.058 0.000 0.884 75 S HN 0.644 nan 8.310 nan 0.000 0.506 76 Y N 2.147 122.538 120.300 0.151 0.000 2.200 76 Y HA 0.068 4.660 4.550 0.069 0.000 0.290 76 Y C 1.739 177.782 175.900 0.239 0.000 1.137 76 Y CA 0.140 58.333 58.100 0.155 0.000 1.163 76 Y CB -0.823 37.690 38.460 0.088 0.000 0.988 76 Y HN 0.596 nan 8.280 nan 0.000 0.518 77 S N -0.444 115.426 115.700 0.284 0.000 2.687 77 S HA 0.368 4.879 4.470 0.068 0.000 0.283 77 S C 0.224 174.695 174.600 -0.215 0.000 1.170 77 S CA -0.626 57.628 58.200 0.090 0.000 1.008 77 S CB 1.257 64.498 63.200 0.068 0.000 1.026 77 S HN 0.294 nan 8.310 nan 0.000 0.541 78 T N -0.045 114.299 114.554 -0.349 0.000 2.909 78 T HA 0.680 5.071 4.350 0.068 0.000 0.289 78 T C -0.254 174.350 174.700 -0.159 0.000 1.005 78 T CA -0.640 61.192 62.100 -0.447 0.000 1.084 78 T CB 0.228 68.903 68.868 -0.322 0.000 0.975 78 T HN 0.456 nan 8.240 nan 0.000 0.509 79 M N 1.594 121.139 119.600 -0.092 0.000 2.690 79 M HA 0.424 4.945 4.480 0.068 0.000 0.302 79 M C 0.189 176.506 176.300 0.028 0.000 1.234 79 M CA -1.013 54.284 55.300 -0.005 0.000 0.853 79 M CB 2.513 35.132 32.600 0.031 0.000 1.748 79 M HN 0.727 nan 8.290 nan 0.000 0.469 80 S N 2.468 118.208 115.700 0.066 0.000 2.455 80 S HA 0.564 5.075 4.470 0.068 0.000 0.278 80 S C -0.719 173.979 174.600 0.164 0.000 1.216 80 S CA -0.631 57.634 58.200 0.110 0.000 1.055 80 S CB -0.542 62.733 63.200 0.125 0.000 0.939 80 S HN 0.515 nan 8.310 nan 0.000 0.494 81 I N 1.934 122.586 120.570 0.137 0.000 3.042 81 I HA 0.749 4.960 4.170 0.068 0.000 0.310 81 I C -0.762 175.419 176.117 0.106 0.000 1.117 81 I CA -0.721 60.632 61.300 0.087 0.000 1.003 81 I CB 2.537 40.570 38.000 0.055 0.000 1.228 81 I HN 0.323 nan 8.210 nan 0.000 0.443 82 T N 1.865 116.461 114.554 0.069 0.000 2.881 82 T HA 0.281 4.672 4.350 0.068 0.000 0.291 82 T C -1.254 173.511 174.700 0.107 0.000 0.990 82 T CA -0.338 61.828 62.100 0.109 0.000 0.976 82 T CB 0.943 69.901 68.868 0.151 0.000 0.970 82 T HN 0.677 nan 8.240 nan 0.000 0.438 83 D N 2.162 122.607 120.400 0.076 0.000 2.232 83 D HA 0.344 5.025 4.640 0.068 0.000 0.242 83 D C -0.639 175.716 176.300 0.091 0.000 1.093 83 D CA -0.300 53.725 54.000 0.043 0.000 0.845 83 D CB 1.001 41.825 40.800 0.039 0.000 1.124 83 D HN 0.489 nan 8.370 nan 0.000 0.467 84 c N 4.221 122.859 118.600 0.062 0.000 2.322 84 c HA 0.588 5.199 4.570 0.068 0.000 0.324 84 c C 0.238 174.407 174.090 0.132 0.000 1.284 84 c CA -0.789 55.594 56.329 0.089 0.000 1.606 84 c CB 0.562 43.052 42.510 -0.034 0.000 2.251 84 c HN 0.610 nan 8.230 nan 0.000 0.502 85 R N 1.938 122.588 120.500 0.251 0.000 2.574 85 R HA 0.331 4.712 4.340 0.068 0.000 0.288 85 R C -0.541 175.942 176.300 0.306 0.000 1.004 85 R CA -0.324 55.930 56.100 0.256 0.000 0.895 85 R CB 1.107 31.488 30.300 0.135 0.000 1.191 85 R HN 0.880 nan 8.270 nan 0.000 0.444 86 E N 2.365 122.704 120.200 0.233 0.000 2.415 86 E HA -0.009 4.382 4.350 0.068 0.000 0.263 86 E C -0.288 176.271 176.600 -0.068 0.000 0.995 86 E CA 0.123 56.454 56.400 -0.115 0.000 0.915 86 E CB 0.720 30.355 29.700 -0.109 0.000 0.951 86 E HN 0.649 nan 8.360 nan 0.000 0.449 87 T N 1.038 115.520 114.554 -0.120 0.000 2.802 87 T HA 0.158 4.549 4.350 0.068 0.000 0.305 87 T C 1.298 175.968 174.700 -0.050 0.000 1.053 87 T CA -0.315 61.751 62.100 -0.056 0.000 1.058 87 T CB 1.354 70.188 68.868 -0.056 0.000 0.988 87 T HN 0.518 nan 8.240 nan 0.000 0.539 88 G N 0.118 108.903 108.800 -0.025 0.000 2.471 88 G HA2 -0.109 3.892 3.960 0.068 0.000 0.219 88 G HA3 -0.109 3.892 3.960 0.068 0.000 0.219 88 G C 1.583 176.468 174.900 -0.024 0.000 1.125 88 G CA 0.635 45.724 45.100 -0.018 0.000 0.775 88 G HN 0.910 nan 8.290 nan 0.000 0.548 89 S N -0.449 115.232 115.700 -0.032 0.000 2.503 89 S HA 0.225 4.736 4.470 0.068 0.000 0.217 89 S C 1.273 175.846 174.600 -0.044 0.000 0.999 89 S CA 0.379 58.560 58.200 -0.031 0.000 0.914 89 S CB 0.065 63.249 63.200 -0.026 0.000 0.782 89 S HN 0.229 nan 8.310 nan 0.000 0.520 90 S N 1.970 117.627 115.700 -0.072 0.000 2.546 90 S HA 0.227 4.738 4.470 0.068 0.000 0.290 90 S C -0.411 174.155 174.600 -0.056 0.000 1.290 90 S CA -0.114 58.027 58.200 -0.098 0.000 1.069 90 S CB 0.055 63.138 63.200 -0.195 0.000 0.846 90 S HN 0.487 nan 8.310 nan 0.000 0.495 91 K N 3.696 124.076 120.400 -0.034 0.000 2.507 91 K HA 0.197 4.558 4.320 0.068 0.000 0.251 91 K C -1.395 175.229 176.600 0.040 0.000 0.943 91 K CA -0.792 55.502 56.287 0.013 0.000 0.794 91 K CB 1.206 33.710 32.500 0.006 0.000 1.188 91 K HN 0.747 nan 8.250 nan 0.000 0.428 92 Y N 5.670 125.951 120.300 -0.031 0.000 2.610 92 Y HA 0.055 4.646 4.550 0.068 0.000 0.332 92 Y C -1.325 174.568 175.900 -0.013 0.000 1.201 92 Y CA -0.918 57.172 58.100 -0.017 0.000 1.465 92 Y CB 0.832 39.288 38.460 -0.006 0.000 1.283 92 Y HN 0.544 nan 8.280 nan 0.000 0.563 93 P HA -0.035 nan 4.420 nan 0.000 0.242 93 P C -0.859 176.252 177.300 -0.314 0.000 1.197 93 P CA 0.718 63.301 63.100 -0.862 0.000 0.765 93 P CB 0.181 31.480 31.700 -0.670 0.000 0.936 94 N N 0.177 118.776 118.700 -0.168 0.000 3.105 94 N HA 0.140 4.921 4.740 0.068 0.000 0.256 94 N C -0.634 174.838 175.510 -0.062 0.000 1.174 94 N CA -0.215 52.780 53.050 -0.090 0.000 1.030 94 N CB -0.232 38.208 38.487 -0.078 0.000 1.305 94 N HN 0.082 nan 8.380 nan 0.000 0.509 95 c N 1.471 120.051 118.600 -0.033 0.000 2.576 95 c HA 0.691 5.302 4.570 0.068 0.000 0.401 95 c C 0.950 174.935 174.090 -0.175 0.000 1.314 95 c CA -0.862 55.411 56.329 -0.094 0.000 1.855 95 c CB -1.312 41.246 42.510 0.080 0.000 2.537 95 c HN 0.625 nan 8.230 nan 0.000 0.578 96 A N 3.576 126.168 122.820 -0.380 0.000 2.371 96 A HA 0.871 5.232 4.320 0.068 0.000 0.311 96 A C -1.361 175.937 177.584 -0.476 0.000 1.068 96 A CA -0.376 51.503 52.037 -0.263 0.000 0.744 96 A CB 0.778 19.701 19.000 -0.128 0.000 1.239 96 A HN 0.806 nan 8.150 nan 0.000 0.435 97 Y N 0.776 121.096 120.300 0.034 0.000 2.553 97 Y HA 0.485 5.073 4.550 0.064 0.000 0.347 97 Y C 0.218 176.148 175.900 0.050 0.000 1.019 97 Y CA -0.959 57.168 58.100 0.045 0.000 1.032 97 Y CB 2.164 40.660 38.460 0.060 0.000 1.284 97 Y HN 0.689 nan 8.280 nan 0.000 0.466 98 K N 0.359 120.888 120.400 0.216 0.000 2.156 98 K HA 0.600 4.961 4.320 0.068 0.000 0.271 98 K C -1.038 175.666 176.600 0.173 0.000 0.995 98 K CA -0.683 55.693 56.287 0.148 0.000 0.890 98 K CB 1.309 33.869 32.500 0.099 0.000 1.073 98 K HN 0.511 nan 8.250 nan 0.000 0.454 99 T N 2.537 117.181 114.554 0.150 0.000 2.744 99 T HA 0.211 4.602 4.350 0.068 0.000 0.291 99 T C -0.679 174.080 174.700 0.098 0.000 0.957 99 T CA -0.388 61.806 62.100 0.156 0.000 1.002 99 T CB 0.943 69.919 68.868 0.180 0.000 0.919 99 T HN 0.538 nan 8.240 nan 0.000 0.468 100 T N 3.846 118.453 114.554 0.088 0.000 2.815 100 T HA 0.359 4.750 4.350 0.068 0.000 0.289 100 T C -0.285 174.439 174.700 0.039 0.000 1.000 100 T CA -0.773 61.360 62.100 0.054 0.000 0.958 100 T CB 1.495 70.395 68.868 0.055 0.000 0.944 100 T HN 0.434 nan 8.240 nan 0.000 0.442 101 Q N 2.540 122.346 119.800 0.010 0.000 2.261 101 Q HA 0.716 5.097 4.340 0.068 0.000 0.252 101 Q C -0.857 175.151 176.000 0.013 0.000 0.915 101 Q CA -0.272 55.528 55.803 -0.004 0.000 0.915 101 Q CB 0.834 29.539 28.738 -0.054 0.000 1.204 101 Q HN 0.891 nan 8.270 nan 0.000 0.421 102 A N 3.983 126.820 122.820 0.028 0.000 2.602 102 A HA 0.644 5.005 4.320 0.068 0.000 0.290 102 A C -1.459 176.145 177.584 0.033 0.000 1.114 102 A CA -0.886 51.169 52.037 0.030 0.000 0.683 102 A CB 1.504 20.527 19.000 0.039 0.000 1.281 102 A HN 0.789 nan 8.150 nan 0.000 0.416 103 N N 0.857 119.570 118.700 0.022 0.000 2.531 103 N HA 0.479 5.261 4.740 0.068 0.000 0.268 103 N C -1.324 174.181 175.510 -0.009 0.000 1.023 103 N CA -0.161 52.892 53.050 0.004 0.000 0.896 103 N CB 1.536 40.018 38.487 -0.008 0.000 1.233 103 N HN 0.585 nan 8.380 nan 0.000 0.512 104 K N 0.385 120.774 120.400 -0.018 0.000 2.499 104 K HA 0.402 4.763 4.320 0.068 0.000 0.277 104 K C -0.922 175.622 176.600 -0.093 0.000 1.025 104 K CA -0.776 55.503 56.287 -0.013 0.000 0.900 104 K CB 1.897 34.442 32.500 0.075 0.000 1.494 104 K HN 0.350 nan 8.250 nan 0.000 0.442 105 H N 1.103 120.201 119.070 0.047 0.000 2.562 105 H HA 0.298 4.890 4.556 0.060 0.000 0.352 105 H C -0.114 175.220 175.328 0.010 0.000 1.125 105 H CA -0.107 55.960 56.048 0.032 0.000 1.379 105 H CB 0.771 30.549 29.762 0.025 0.000 1.464 105 H HN 0.455 nan 8.280 nan 0.000 0.563 106 I N -0.079 120.529 120.570 0.065 0.000 2.648 106 I HA 0.483 4.694 4.170 0.068 0.000 0.304 106 I C -0.811 175.195 176.117 -0.184 0.000 1.009 106 I CA -1.072 60.178 61.300 -0.083 0.000 1.114 106 I CB 1.608 39.575 38.000 -0.055 0.000 1.293 106 I HN 0.199 nan 8.210 nan 0.000 0.449 107 I N 5.584 125.922 120.570 -0.387 0.000 2.436 107 I HA 0.569 4.780 4.170 0.068 0.000 0.289 107 I C -0.307 175.517 176.117 -0.487 0.000 1.010 107 I CA -0.475 60.633 61.300 -0.320 0.000 1.098 107 I CB 1.976 39.844 38.000 -0.220 0.000 1.266 107 I HN 0.580 nan 8.210 nan 0.000 0.434 108 V N 2.592 122.317 119.914 -0.315 0.000 3.040 108 V HA 0.978 5.139 4.120 0.068 0.000 0.312 108 V C -0.278 175.726 176.094 -0.150 0.000 1.115 108 V CA -1.070 61.041 62.300 -0.315 0.000 0.998 108 V CB 1.652 33.264 31.823 -0.350 0.000 1.042 108 V HN 0.767 nan 8.190 nan 0.000 0.433 109 A N 1.451 124.217 122.820 -0.091 0.000 2.290 109 A HA 0.741 5.102 4.320 0.068 0.000 0.310 109 A C -0.091 177.412 177.584 -0.135 0.000 1.202 109 A CA -0.306 51.719 52.037 -0.020 0.000 0.837 109 A CB 0.338 19.395 19.000 0.095 0.000 1.139 109 A HN 1.115 nan 8.150 nan 0.000 0.509 110 c N 1.556 120.055 118.600 -0.168 0.000 2.376 110 c HA 0.862 5.474 4.570 0.068 0.000 0.335 110 c C 0.291 174.057 174.090 -0.540 0.000 1.229 110 c CA -0.385 55.636 56.329 -0.513 0.000 1.867 110 c CB 0.727 42.672 42.510 -0.941 0.000 2.319 110 c HN 0.960 nan 8.230 nan 0.000 0.515 111 E N 0.131 120.033 120.200 -0.496 0.000 2.407 111 E HA 0.523 4.914 4.350 0.068 0.000 0.279 111 E C -0.198 176.393 176.600 -0.015 0.000 1.012 111 E CA 0.235 56.543 56.400 -0.153 0.000 0.800 111 E CB 2.252 31.931 29.700 -0.036 0.000 1.276 111 E HN 1.241 nan 8.360 nan 0.000 0.452 112 G N 2.129 111.022 108.800 0.154 0.000 2.725 112 G HA2 -0.239 3.762 3.960 0.068 0.000 0.220 112 G HA3 -0.239 3.762 3.960 0.068 0.000 0.220 112 G C -0.779 174.218 174.900 0.162 0.000 1.357 112 G CA -0.110 45.065 45.100 0.125 0.000 0.866 112 G HN 0.585 nan 8.290 nan 0.000 0.548 113 N N 0.915 119.667 118.700 0.087 0.000 2.549 113 N HA 0.486 5.267 4.740 0.068 0.000 0.281 113 N C -2.055 173.481 175.510 0.042 0.000 1.084 113 N CA -1.037 52.053 53.050 0.067 0.000 0.862 113 N CB 1.381 39.892 38.487 0.040 0.000 1.333 113 N HN 0.714 nan 8.380 nan 0.000 0.523 114 P HA -0.017 nan 4.420 nan 0.000 0.268 114 P C -1.001 176.352 177.300 0.089 0.000 1.205 114 P CA 0.037 63.169 63.100 0.053 0.000 0.771 114 P CB 0.574 32.291 31.700 0.029 0.000 0.858 115 Y N 3.281 123.547 120.300 -0.057 0.000 2.680 115 Y HA 0.271 4.864 4.550 0.072 0.000 0.356 115 Y C 0.408 176.242 175.900 -0.109 0.000 1.122 115 Y CA -0.271 57.781 58.100 -0.080 0.000 1.509 115 Y CB -0.477 37.922 38.460 -0.102 0.000 1.245 115 Y HN 0.243 nan 8.280 nan 0.000 0.513 116 V N 3.569 123.337 119.914 -0.244 0.000 3.155 116 V HA 0.750 4.911 4.120 0.068 0.000 0.313 116 V C -2.899 172.958 176.094 -0.395 0.000 1.162 116 V CA -3.459 58.679 62.300 -0.270 0.000 1.048 116 V CB 1.966 33.702 31.823 -0.145 0.000 1.092 116 V HN 0.371 nan 8.190 nan 0.000 0.447 117 P HA 0.266 nan 4.420 nan 0.000 0.267 117 P C 0.416 177.333 177.300 -0.638 0.000 1.205 117 P CA 0.388 63.055 63.100 -0.723 0.000 0.765 117 P CB 0.888 31.868 31.700 -1.201 0.000 0.828 118 V N -0.233 119.448 119.914 -0.389 0.000 3.451 118 V HA 0.312 4.473 4.120 0.068 0.000 0.288 118 V C 0.192 176.383 176.094 0.161 0.000 1.502 118 V CA 0.371 62.624 62.300 -0.078 0.000 1.026 118 V CB -0.489 31.319 31.823 -0.025 0.000 0.840 118 V HN 0.600 nan 8.190 nan 0.000 0.437 119 H N -0.301 118.761 119.070 -0.013 0.000 3.026 119 H HA 0.404 5.001 4.556 0.068 0.000 0.352 119 H C -2.297 173.144 175.328 0.189 0.000 1.090 119 H CA -0.569 55.591 56.048 0.186 0.000 1.268 119 H CB 2.400 32.206 29.762 0.075 0.000 1.816 119 H HN 0.190 nan 8.280 nan 0.000 0.518 120 F N 4.763 124.465 119.950 -0.413 0.000 2.404 120 F HA 0.135 4.664 4.527 0.003 0.000 0.358 120 F C 0.750 176.069 175.800 -0.802 0.000 1.120 120 F CA -0.062 57.637 58.000 -0.501 0.000 1.144 120 F CB 0.836 39.280 39.000 -0.926 0.000 1.133 120 F HN 0.718 nan 8.300 nan 0.000 0.495 121 D N 3.531 123.509 120.400 -0.703 0.000 2.197 121 D HA 0.405 5.086 4.640 0.068 0.000 0.212 121 D C -0.424 175.780 176.300 -0.160 0.000 0.963 121 D CA 1.114 54.923 54.000 -0.319 0.000 0.864 121 D CB 0.412 41.119 40.800 -0.155 0.000 1.009 121 D HN 0.611 nan 8.370 nan 0.000 0.479 122 A N -0.940 121.690 122.820 -0.318 0.000 2.550 122 A HA 0.506 4.867 4.320 0.068 0.000 0.295 122 A C -1.137 176.404 177.584 -0.072 0.000 1.001 122 A CA -0.419 51.595 52.037 -0.039 0.000 0.660 122 A CB 0.504 19.495 19.000 -0.016 0.000 1.308 122 A HN 0.139 nan 8.150 nan 0.000 0.426 123 S N -0.155 115.622 115.700 0.128 0.000 2.593 123 S HA 0.919 5.430 4.470 0.068 0.000 0.297 123 S C -0.211 174.444 174.600 0.091 0.000 1.112 123 S CA -0.388 57.886 58.200 0.123 0.000 1.043 123 S CB 1.570 64.903 63.200 0.222 0.000 1.054 123 S HN 1.701 nan 8.310 nan 0.000 0.516 124 V N 0.000 119.979 119.914 0.109 0.000 2.409 124 V HA 0.000 4.161 4.120 0.068 0.000 0.244 124 V CA 0.000 62.360 62.300 0.100 0.000 1.235 124 V CB 0.000 31.857 31.823 0.056 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556