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 1afl_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.611 176.600 0.019 0.000 0.988 1 K CA 0.000 56.297 56.287 0.016 0.000 0.838 1 K CB 0.000 32.510 32.500 0.016 0.000 1.064 2 E N 1.600 121.812 120.200 0.021 0.000 2.259 2 E HA 0.202 4.551 4.350 -0.003 0.000 0.281 2 E C -0.437 176.183 176.600 0.032 0.000 1.037 2 E CA -0.454 55.961 56.400 0.025 0.000 0.854 2 E CB 0.775 30.488 29.700 0.023 0.000 1.051 2 E HN 0.648 nan 8.360 nan 0.000 0.409 3 T N 1.383 115.959 114.554 0.036 0.000 2.860 3 T HA 0.268 4.617 4.350 -0.003 0.000 0.299 3 T C 1.260 175.994 174.700 0.056 0.000 1.045 3 T CA -0.087 62.037 62.100 0.040 0.000 1.071 3 T CB 1.549 70.440 68.868 0.038 0.000 0.985 3 T HN 0.500 nan 8.240 nan 0.000 0.537 4 A N 1.886 124.740 122.820 0.057 0.000 1.908 4 A HA 0.113 4.431 4.320 -0.003 0.000 0.218 4 A C 2.686 180.338 177.584 0.112 0.000 1.181 4 A CA 2.031 54.115 52.037 0.079 0.000 0.627 4 A CB -1.572 17.464 19.000 0.060 0.000 0.818 4 A HN 1.309 nan 8.150 nan 0.000 0.445 5 A N -0.326 122.544 122.820 0.083 0.000 1.902 5 A HA 0.178 4.497 4.320 -0.003 0.000 0.217 5 A C 2.491 180.170 177.584 0.158 0.000 1.181 5 A CA 2.058 54.154 52.037 0.099 0.000 0.623 5 A CB -0.947 18.081 19.000 0.045 0.000 0.818 5 A HN 1.069 nan 8.150 nan 0.000 0.443 6 A N -0.268 122.617 122.820 0.109 0.000 1.930 6 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 6 A C 2.115 179.755 177.584 0.094 0.000 1.175 6 A CA 1.901 53.994 52.037 0.094 0.000 0.627 6 A CB -0.418 18.617 19.000 0.059 0.000 0.815 6 A HN 0.554 nan 8.150 nan 0.000 0.443 7 K N -1.375 119.084 120.400 0.097 0.000 2.097 7 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 7 K C 1.771 178.418 176.600 0.079 0.000 1.049 7 K CA 1.632 57.960 56.287 0.068 0.000 0.933 7 K CB -0.338 32.207 32.500 0.076 0.000 0.717 7 K HN 0.413 nan 8.250 nan 0.000 0.442 8 F N 2.161 122.144 119.950 0.055 0.000 2.134 8 F HA -0.154 4.372 4.527 -0.002 0.000 0.299 8 F C 1.734 177.589 175.800 0.092 0.000 1.097 8 F CA 1.709 59.787 58.000 0.129 0.000 1.264 8 F CB 0.034 39.117 39.000 0.138 0.000 1.001 8 F HN 0.128 nan 8.300 nan 0.000 0.479 9 E N -0.044 120.253 120.200 0.162 0.000 2.077 9 E HA -0.250 4.099 4.350 -0.003 0.000 0.193 9 E C 2.301 178.872 176.600 -0.048 0.000 0.989 9 E CA 1.182 57.624 56.400 0.070 0.000 0.800 9 E CB -0.313 29.468 29.700 0.136 0.000 0.746 9 E HN 0.421 nan 8.360 nan 0.000 0.452 10 R N 1.086 121.556 120.500 -0.051 0.000 2.075 10 R HA -0.149 4.190 4.340 -0.003 0.000 0.232 10 R C 2.122 178.323 176.300 -0.165 0.000 1.126 10 R CA 1.508 57.567 56.100 -0.069 0.000 0.963 10 R CB 0.076 30.348 30.300 -0.046 0.000 0.858 10 R HN 0.185 nan 8.270 nan 0.000 0.435 11 Q N -1.387 118.192 119.800 -0.370 0.000 2.245 11 Q HA -0.072 4.266 4.340 -0.003 0.000 0.201 11 Q C 0.969 176.272 176.000 -1.162 0.000 0.955 11 Q CA 0.820 56.187 55.803 -0.726 0.000 0.870 11 Q CB 0.411 28.579 28.738 -0.950 0.000 0.945 11 Q HN 0.604 nan 8.270 nan 0.000 0.461 12 H N -1.899 116.798 119.070 -0.622 0.000 3.457 12 H HA 0.245 4.799 4.556 -0.002 0.000 0.255 12 H C 0.180 175.295 175.328 -0.356 0.000 1.082 12 H CA -0.031 55.568 56.048 -0.750 0.000 1.189 12 H CB 0.870 29.986 29.762 -1.075 0.000 1.511 12 H HN 0.092 nan 8.280 nan 0.000 0.527 13 M N 1.685 121.231 119.600 -0.090 0.000 2.157 13 M HA 0.203 4.682 4.480 -0.003 0.000 0.354 13 M C -0.547 175.827 176.300 0.123 0.000 1.170 13 M CA -0.164 55.161 55.300 0.042 0.000 1.060 13 M CB 1.182 33.819 32.600 0.062 0.000 1.615 13 M HN 0.019 nan 8.290 nan 0.000 0.460 14 D N 1.049 121.515 120.400 0.110 0.000 2.472 14 D HA 0.308 4.947 4.640 -0.003 0.000 0.248 14 D C 0.075 176.489 176.300 0.190 0.000 1.271 14 D CA -0.043 54.031 54.000 0.124 0.000 0.888 14 D CB 0.809 41.678 40.800 0.115 0.000 1.337 14 D HN 0.423 nan 8.370 nan 0.000 0.526 15 S N -0.270 115.509 115.700 0.132 0.000 2.489 15 S HA -0.062 4.407 4.470 -0.003 0.000 0.228 15 S C 1.757 176.421 174.600 0.107 0.000 0.995 15 S CA 0.199 58.475 58.200 0.127 0.000 0.934 15 S CB 0.175 63.429 63.200 0.089 0.000 0.771 15 S HN 0.403 nan 8.310 nan 0.000 0.522 16 S N 1.298 117.053 115.700 0.092 0.000 2.507 16 S HA 0.018 4.487 4.470 -0.003 0.000 0.235 16 S C 0.573 175.197 174.600 0.040 0.000 0.988 16 S CA 0.556 58.788 58.200 0.053 0.000 0.944 16 S CB -0.063 63.156 63.200 0.033 0.000 0.762 16 S HN 0.481 nan 8.310 nan 0.000 0.526 17 T N 0.421 115.012 114.554 0.062 0.000 2.921 17 T HA 0.588 4.936 4.350 -0.003 0.000 0.297 17 T C 1.048 175.622 174.700 -0.211 0.000 1.013 17 T CA -0.167 61.890 62.100 -0.072 0.000 0.990 17 T CB 1.798 70.608 68.868 -0.097 0.000 1.023 17 T HN 0.043 nan 8.240 nan 0.000 0.447 18 S N 1.168 116.746 115.700 -0.204 0.000 2.423 18 S HA 0.511 4.979 4.470 -0.003 0.000 0.231 18 S C 0.999 175.399 174.600 -0.333 0.000 1.014 18 S CA 1.159 59.254 58.200 -0.175 0.000 0.965 18 S CB -0.024 63.117 63.200 -0.099 0.000 0.785 18 S HN 1.108 nan 8.310 nan 0.000 0.495 19 A N -0.931 121.545 122.820 -0.574 0.000 2.534 19 A HA 0.804 5.122 4.320 -0.003 0.000 0.300 19 A C -0.653 176.497 177.584 -0.722 0.000 1.223 19 A CA -0.086 51.617 52.037 -0.557 0.000 0.666 19 A CB -0.083 18.771 19.000 -0.242 0.000 1.316 19 A HN 1.213 nan 8.150 nan 0.000 0.468 20 A N 1.000 123.542 122.820 -0.464 0.000 2.666 20 A HA 0.481 4.799 4.320 -0.003 0.000 0.301 20 A C 1.369 178.740 177.584 -0.355 0.000 1.470 20 A CA 0.479 52.176 52.037 -0.566 0.000 1.159 20 A CB -1.103 17.700 19.000 -0.329 0.000 1.116 20 A HN 1.843 nan 8.150 nan 0.000 0.548 21 S N 2.287 117.786 115.700 -0.335 0.000 2.369 21 S HA -0.137 4.332 4.470 -0.003 0.000 0.225 21 S C 1.084 175.656 174.600 -0.047 0.000 1.043 21 S CA 1.419 59.546 58.200 -0.122 0.000 1.074 21 S CB -0.720 62.470 63.200 -0.017 0.000 0.962 21 S HN 1.665 nan 8.310 nan 0.000 0.433 22 S N -0.265 115.446 115.700 0.018 0.000 2.685 22 S HA 0.595 5.064 4.470 -0.003 0.000 0.282 22 S C 0.740 175.379 174.600 0.065 0.000 1.159 22 S CA -0.204 58.016 58.200 0.034 0.000 0.833 22 S CB 1.364 64.589 63.200 0.041 0.000 1.151 22 S HN 0.437 nan 8.310 nan 0.000 0.485 23 S N 0.447 116.176 115.700 0.049 0.000 2.442 23 S HA -0.093 4.375 4.470 -0.003 0.000 0.236 23 S C 1.106 175.755 174.600 0.083 0.000 1.007 23 S CA 1.444 59.679 58.200 0.059 0.000 0.965 23 S CB -0.788 62.435 63.200 0.039 0.000 0.773 23 S HN 0.731 nan 8.310 nan 0.000 0.504 24 N N 0.079 118.826 118.700 0.078 0.000 2.280 24 N HA 0.145 4.884 4.740 -0.003 0.000 0.192 24 N C 0.928 176.481 175.510 0.072 0.000 1.109 24 N CA -0.251 52.839 53.050 0.066 0.000 0.855 24 N CB -0.402 38.105 38.487 0.032 0.000 0.974 24 N HN 0.510 nan 8.380 nan 0.000 0.482 25 Y N 0.324 120.607 120.300 -0.029 0.000 2.081 25 Y HA -0.348 4.200 4.550 -0.003 0.000 0.280 25 Y C 2.146 177.993 175.900 -0.088 0.000 1.163 25 Y CA 1.895 59.954 58.100 -0.068 0.000 1.135 25 Y CB -0.637 37.783 38.460 -0.067 0.000 0.970 25 Y HN 0.139 nan 8.280 nan 0.000 0.498 26 c N 0.991 119.683 118.600 0.154 0.000 2.425 26 c HA -0.188 4.380 4.570 -0.003 0.000 0.277 26 c C 2.515 176.549 174.090 -0.093 0.000 1.280 26 c CA 1.311 57.653 56.329 0.022 0.000 1.744 26 c CB -1.392 41.216 42.510 0.164 0.000 1.989 26 c HN 0.651 nan 8.230 nan 0.000 0.491 27 N N 0.744 119.468 118.700 0.039 0.000 2.120 27 N HA -0.132 4.607 4.740 -0.003 0.000 0.188 27 N C 1.797 177.283 175.510 -0.040 0.000 1.024 27 N CA 1.330 54.429 53.050 0.082 0.000 0.852 27 N CB -0.489 38.054 38.487 0.094 0.000 1.003 27 N HN 0.683 nan 8.380 nan 0.000 0.424 28 Q N -0.270 119.456 119.800 -0.124 0.000 2.049 28 Q HA 0.079 4.417 4.340 -0.003 0.000 0.198 28 Q C 1.957 177.800 176.000 -0.261 0.000 0.971 28 Q CA 0.843 56.542 55.803 -0.173 0.000 0.833 28 Q CB -0.027 28.597 28.738 -0.190 0.000 0.896 28 Q HN 0.256 nan 8.270 nan 0.000 0.434 29 M N -0.013 119.319 119.600 -0.447 0.000 2.132 29 M HA -0.081 4.397 4.480 -0.003 0.000 0.263 29 M C 2.110 178.256 176.300 -0.257 0.000 1.065 29 M CA 1.310 56.279 55.300 -0.551 0.000 1.122 29 M CB -0.628 31.270 32.600 -1.170 0.000 1.365 29 M HN 0.304 nan 8.290 nan 0.000 0.411 30 M N -0.178 119.294 119.600 -0.213 0.000 2.159 30 M HA -0.176 4.302 4.480 -0.003 0.000 0.263 30 M C 2.062 178.311 176.300 -0.085 0.000 1.063 30 M CA 1.471 56.669 55.300 -0.171 0.000 1.110 30 M CB -1.267 31.025 32.600 -0.513 0.000 1.374 30 M HN 0.127 nan 8.290 nan 0.000 0.411 31 K N 1.010 121.364 120.400 -0.077 0.000 2.007 31 K HA -0.059 4.259 4.320 -0.003 0.000 0.206 31 K C 2.045 178.614 176.600 -0.050 0.000 1.047 31 K CA 2.038 58.302 56.287 -0.037 0.000 0.937 31 K CB -0.411 32.068 32.500 -0.035 0.000 0.718 31 K HN 0.338 nan 8.250 nan 0.000 0.438 32 S N 0.019 115.668 115.700 -0.085 0.000 2.423 32 S HA -0.050 4.419 4.470 -0.003 0.000 0.231 32 S C 1.561 176.125 174.600 -0.060 0.000 1.014 32 S CA 0.515 58.667 58.200 -0.081 0.000 0.965 32 S CB -0.243 62.887 63.200 -0.116 0.000 0.785 32 S HN 0.166 nan 8.310 nan 0.000 0.495 33 R N 1.618 122.088 120.500 -0.049 0.000 2.320 33 R HA 0.269 4.607 4.340 -0.003 0.000 0.211 33 R C 0.213 176.496 176.300 -0.028 0.000 0.931 33 R CA -0.043 56.044 56.100 -0.022 0.000 1.071 33 R CB -1.243 29.082 30.300 0.042 0.000 1.025 33 R HN 0.501 nan 8.270 nan 0.000 0.495 34 N N 0.633 119.319 118.700 -0.023 0.000 2.776 34 N HA -0.174 4.564 4.740 -0.003 0.000 0.250 34 N C 0.251 175.759 175.510 -0.004 0.000 1.112 34 N CA 0.459 53.504 53.050 -0.009 0.000 0.733 34 N CB -1.063 37.419 38.487 -0.008 0.000 1.097 34 N HN 0.259 nan 8.380 nan 0.000 0.558 35 L N -0.255 120.960 121.223 -0.013 0.000 2.591 35 L HA 0.062 4.400 4.340 -0.003 0.000 0.228 35 L C 1.793 178.696 176.870 0.055 0.000 1.133 35 L CA 1.356 56.187 54.840 -0.014 0.000 0.880 35 L CB -0.006 42.008 42.059 -0.076 0.000 1.033 35 L HN 0.240 nan 8.230 nan 0.000 0.450 36 T N -5.734 108.874 114.554 0.089 0.000 3.145 36 T HA 0.086 4.435 4.350 -0.003 0.000 0.281 36 T C 1.408 176.236 174.700 0.213 0.000 1.003 36 T CA -0.422 61.783 62.100 0.175 0.000 0.901 36 T CB 0.339 69.318 68.868 0.186 0.000 1.112 36 T HN 0.032 nan 8.240 nan 0.000 0.535 37 K N 1.216 121.702 120.400 0.143 0.000 2.057 37 K HA -0.094 4.225 4.320 -0.003 0.000 0.206 37 K C 0.916 177.648 176.600 0.220 0.000 1.050 37 K CA 1.614 57.989 56.287 0.148 0.000 0.935 37 K CB 0.022 32.567 32.500 0.075 0.000 0.715 37 K HN 0.198 nan 8.250 nan 0.000 0.439 38 D N -0.272 120.213 120.400 0.141 0.000 2.355 38 D HA 0.026 4.664 4.640 -0.003 0.000 0.206 38 D C 0.260 176.459 176.300 -0.167 0.000 1.010 38 D CA 0.421 54.444 54.000 0.038 0.000 0.875 38 D CB 0.491 41.287 40.800 -0.007 0.000 0.966 38 D HN 0.324 nan 8.370 nan 0.000 0.512 39 R N -2.060 118.407 120.500 -0.055 0.000 2.979 39 R HA 0.268 4.607 4.340 -0.003 0.000 0.286 39 R C -1.562 174.829 176.300 0.151 0.000 0.972 39 R CA -0.775 55.164 56.100 -0.269 0.000 0.828 39 R CB -0.040 30.081 30.300 -0.297 0.000 1.368 39 R HN -0.120 nan 8.270 nan 0.000 0.511 40 c N 1.555 120.262 118.600 0.178 0.000 2.373 40 c HA 0.337 4.905 4.570 -0.003 0.000 0.354 40 c C 0.425 174.615 174.090 0.166 0.000 1.249 40 c CA -0.388 56.071 56.329 0.216 0.000 1.784 40 c CB -0.105 42.495 42.510 0.150 0.000 2.408 40 c HN 0.636 nan 8.230 nan 0.000 0.542 41 K N 6.178 126.700 120.400 0.203 0.000 2.402 41 K HA 0.074 4.392 4.320 -0.003 0.000 0.285 41 K C -0.964 175.775 176.600 0.231 0.000 1.054 41 K CA -0.856 55.518 56.287 0.146 0.000 1.001 41 K CB 0.836 33.381 32.500 0.075 0.000 0.946 41 K HN 0.438 nan 8.250 nan 0.000 0.473 42 P HA -0.178 nan 4.420 nan 0.000 0.216 42 P C 0.206 177.621 177.300 0.192 0.000 1.153 42 P CA 1.138 64.320 63.100 0.137 0.000 0.858 42 P CB -0.085 31.657 31.700 0.070 0.000 0.789 43 V N -4.186 115.812 119.914 0.140 0.000 2.971 43 V HA 0.808 4.926 4.120 -0.003 0.000 0.309 43 V C -1.282 174.820 176.094 0.013 0.000 1.130 43 V CA -1.175 61.187 62.300 0.103 0.000 0.964 43 V CB 1.812 33.678 31.823 0.073 0.000 1.029 43 V HN 0.039 nan 8.190 nan 0.000 0.427 44 N N 0.356 119.018 118.700 -0.063 0.000 2.636 44 N HA 0.694 5.432 4.740 -0.003 0.000 0.261 44 N C -1.334 173.993 175.510 -0.306 0.000 1.195 44 N CA -0.128 52.790 53.050 -0.221 0.000 0.902 44 N CB 2.702 40.972 38.487 -0.361 0.000 1.627 44 N HN 0.986 nan 8.380 nan 0.000 0.491 45 T N 1.964 116.219 114.554 -0.498 0.000 2.841 45 T HA 0.572 4.921 4.350 -0.003 0.000 0.283 45 T C -1.166 173.110 174.700 -0.707 0.000 1.000 45 T CA -0.197 61.553 62.100 -0.584 0.000 0.977 45 T CB 0.359 68.642 68.868 -0.976 0.000 0.979 45 T HN 0.255 nan 8.240 nan 0.000 0.446 46 F N 1.427 121.187 119.950 -0.316 0.000 2.469 46 F HA 0.605 5.131 4.527 -0.003 0.000 0.332 46 F C -0.060 175.472 175.800 -0.446 0.000 1.103 46 F CA -0.974 56.837 58.000 -0.316 0.000 0.979 46 F CB 1.629 40.529 39.000 -0.168 0.000 1.137 46 F HN 0.175 nan 8.300 nan 0.000 0.463 47 V N 3.274 123.072 119.914 -0.194 0.000 2.370 47 V HA 0.242 4.360 4.120 -0.003 0.000 0.283 47 V C -0.262 175.702 176.094 -0.218 0.000 1.023 47 V CA -0.827 61.373 62.300 -0.168 0.000 0.857 47 V CB 1.014 32.860 31.823 0.038 0.000 0.985 47 V HN 0.625 nan 8.190 nan 0.000 0.443 48 H N 4.307 123.421 119.070 0.074 0.000 2.508 48 H HA 0.514 5.069 4.556 -0.003 0.000 0.224 48 H C -0.199 175.158 175.328 0.049 0.000 1.723 48 H CA -0.177 55.901 56.048 0.050 0.000 1.251 48 H CB 0.283 30.049 29.762 0.006 0.000 1.627 48 H HN 0.641 nan 8.280 nan 0.000 0.543 49 E N 0.554 120.830 120.200 0.128 0.000 2.446 49 E HA 0.208 4.556 4.350 -0.003 0.000 0.276 49 E C -0.081 176.576 176.600 0.096 0.000 0.969 49 E CA -0.775 55.688 56.400 0.104 0.000 0.800 49 E CB 1.906 31.662 29.700 0.093 0.000 1.341 49 E HN 0.367 nan 8.360 nan 0.000 0.460 50 S N 0.082 115.830 115.700 0.080 0.000 2.584 50 S HA 0.045 4.513 4.470 -0.003 0.000 0.270 50 S C 1.162 175.812 174.600 0.083 0.000 1.346 50 S CA -0.507 57.737 58.200 0.073 0.000 1.018 50 S CB 0.594 63.828 63.200 0.058 0.000 0.899 50 S HN 0.511 nan 8.310 nan 0.000 0.542 51 L N 2.186 123.458 121.223 0.082 0.000 2.083 51 L HA 0.046 4.384 4.340 -0.003 0.000 0.209 51 L C 2.599 179.511 176.870 0.072 0.000 1.083 51 L CA 2.327 57.222 54.840 0.092 0.000 0.752 51 L CB -1.703 40.406 42.059 0.084 0.000 0.899 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.945 121.908 122.820 0.055 0.000 1.933 52 A HA -0.215 4.103 4.320 -0.003 0.000 0.218 52 A C 1.974 179.583 177.584 0.040 0.000 1.175 52 A CA 1.869 53.931 52.037 0.041 0.000 0.628 52 A CB -0.762 18.259 19.000 0.036 0.000 0.814 52 A HN 0.497 nan 8.150 nan 0.000 0.444 53 D N -0.497 119.933 120.400 0.051 0.000 2.144 53 D HA -0.075 4.564 4.640 -0.003 0.000 0.200 53 D C 1.983 178.314 176.300 0.052 0.000 0.978 53 D CA 1.291 55.322 54.000 0.053 0.000 0.833 53 D CB -0.268 40.568 40.800 0.060 0.000 0.961 53 D HN 0.219 nan 8.370 nan 0.000 0.470 54 V N 0.546 120.503 119.914 0.071 0.000 2.453 54 V HA -0.189 3.929 4.120 -0.003 0.000 0.247 54 V C 2.303 178.404 176.094 0.011 0.000 1.048 54 V CA 1.355 63.703 62.300 0.079 0.000 1.049 54 V CB -0.448 31.480 31.823 0.174 0.000 0.672 54 V HN 0.182 nan 8.190 nan 0.000 0.457 55 Q N -0.010 119.792 119.800 0.003 0.000 2.167 55 Q HA -0.112 4.227 4.340 -0.003 0.000 0.202 55 Q C 2.352 178.314 176.000 -0.063 0.000 0.970 55 Q CA 1.526 57.298 55.803 -0.051 0.000 0.855 55 Q CB -0.364 28.360 28.738 -0.023 0.000 0.911 55 Q HN 0.668 nan 8.270 nan 0.000 0.438 56 A N 0.275 123.080 122.820 -0.027 0.000 2.070 56 A HA -0.102 4.216 4.320 -0.003 0.000 0.220 56 A C 2.193 179.746 177.584 -0.051 0.000 1.159 56 A CA 0.863 52.887 52.037 -0.022 0.000 0.656 56 A CB -0.392 18.617 19.000 0.015 0.000 0.800 56 A HN 0.211 nan 8.150 nan 0.000 0.453 57 V N -0.915 118.959 119.914 -0.066 0.000 2.594 57 V HA -0.303 3.816 4.120 -0.003 0.000 0.253 57 V C 2.348 178.335 176.094 -0.179 0.000 1.069 57 V CA 1.792 64.037 62.300 -0.091 0.000 1.082 57 V CB -1.130 30.654 31.823 -0.065 0.000 0.680 57 V HN 0.719 nan 8.190 nan 0.000 0.469 58 c N 0.775 119.218 118.600 -0.263 0.000 2.430 58 c HA -0.052 4.516 4.570 -0.003 0.000 0.288 58 c C 2.461 176.175 174.090 -0.626 0.000 1.448 58 c CA 1.171 57.179 56.329 -0.535 0.000 1.784 58 c CB -1.466 40.794 42.510 -0.417 0.000 1.776 58 c HN 0.733 nan 8.230 nan 0.000 0.547 59 S N -1.417 114.110 115.700 -0.289 0.000 2.602 59 S HA 0.224 4.692 4.470 -0.003 0.000 0.240 59 S C 0.364 174.942 174.600 -0.036 0.000 0.992 59 S CA -0.405 57.698 58.200 -0.162 0.000 0.971 59 S CB -0.021 63.144 63.200 -0.058 0.000 0.855 59 S HN 0.700 nan 8.310 nan 0.000 0.481 60 Q N 1.472 121.226 119.800 -0.077 0.000 3.028 60 Q HA 0.369 4.708 4.340 -0.003 0.000 0.204 60 Q C -0.266 175.680 176.000 -0.089 0.000 1.155 60 Q CA -0.786 54.936 55.803 -0.134 0.000 0.447 60 Q CB 0.232 28.703 28.738 -0.444 0.000 5.412 60 Q HN 0.254 nan 8.270 nan 0.000 0.322 61 K N 2.637 122.789 120.400 -0.415 0.000 2.315 61 K HA 0.017 4.335 4.320 -0.003 0.000 0.291 61 K C -0.490 176.113 176.600 0.004 0.000 1.074 61 K CA 0.041 56.251 56.287 -0.127 0.000 0.936 61 K CB 0.003 32.371 32.500 -0.219 0.000 1.049 61 K HN 0.386 nan 8.250 nan 0.000 0.471 62 N N 3.920 122.654 118.700 0.057 0.000 2.475 62 N HA 0.067 4.805 4.740 -0.003 0.000 0.267 62 N C -0.695 174.702 175.510 -0.189 0.000 1.169 62 N CA -0.225 52.717 53.050 -0.180 0.000 0.947 62 N CB 0.731 39.163 38.487 -0.092 0.000 1.061 62 N HN 0.340 nan 8.380 nan 0.000 0.466 63 V N 0.261 120.009 119.914 -0.277 0.000 3.130 63 V HA 0.789 4.907 4.120 -0.003 0.000 0.310 63 V C -0.159 175.819 176.094 -0.192 0.000 1.158 63 V CA -1.259 60.933 62.300 -0.181 0.000 1.029 63 V CB 0.981 32.717 31.823 -0.145 0.000 1.057 63 V HN 0.692 nan 8.190 nan 0.000 0.436 64 A N 0.787 123.530 122.820 -0.128 0.000 2.440 64 A HA 0.563 4.882 4.320 -0.003 0.000 0.251 64 A C 0.418 177.941 177.584 -0.102 0.000 1.089 64 A CA -0.091 51.880 52.037 -0.109 0.000 0.779 64 A CB -0.204 18.752 19.000 -0.074 0.000 1.022 64 A HN 1.170 nan 8.150 nan 0.000 0.492 65 c N 1.706 120.248 118.600 -0.097 0.000 2.595 65 c HA 0.205 4.774 4.570 -0.003 0.000 0.384 65 c C 2.051 176.114 174.090 -0.045 0.000 1.289 65 c CA -0.503 55.783 56.329 -0.071 0.000 2.372 65 c CB 0.395 42.859 42.510 -0.076 0.000 2.593 65 c HN 1.042 nan 8.230 nan 0.000 0.639 66 K N 1.592 121.982 120.400 -0.017 0.000 2.152 66 K HA -0.163 4.156 4.320 -0.003 0.000 0.206 66 K C 1.519 178.110 176.600 -0.014 0.000 1.048 66 K CA 1.778 58.062 56.287 -0.005 0.000 0.933 66 K CB -0.150 32.365 32.500 0.026 0.000 0.721 66 K HN 0.760 nan 8.250 nan 0.000 0.447 67 N N -0.409 118.273 118.700 -0.030 0.000 2.461 67 N HA -0.028 4.710 4.740 -0.003 0.000 0.188 67 N C 1.019 176.505 175.510 -0.041 0.000 1.134 67 N CA 1.131 54.158 53.050 -0.039 0.000 0.878 67 N CB 0.575 39.023 38.487 -0.065 0.000 0.972 67 N HN 0.262 nan 8.380 nan 0.000 0.456 68 G N -0.715 108.060 108.800 -0.042 0.000 2.234 68 G HA2 -0.289 3.669 3.960 -0.003 0.000 0.235 68 G HA3 -0.289 3.669 3.960 -0.003 0.000 0.235 68 G C -0.090 174.781 174.900 -0.048 0.000 0.997 68 G CA 0.100 45.175 45.100 -0.041 0.000 0.623 68 G HN 0.487 nan 8.290 nan 0.000 0.514 69 Q N 0.303 120.068 119.800 -0.058 0.000 2.492 69 Q HA 0.443 4.782 4.340 -0.003 0.000 0.238 69 Q C 1.630 177.586 176.000 -0.074 0.000 1.045 69 Q CA 0.860 56.627 55.803 -0.059 0.000 0.934 69 Q CB 0.545 29.244 28.738 -0.065 0.000 1.276 69 Q HN 0.485 nan 8.270 nan 0.000 0.521 70 T N -2.699 111.813 114.554 -0.070 0.000 3.105 70 T HA 0.016 4.364 4.350 -0.003 0.000 0.253 70 T C 0.594 175.204 174.700 -0.150 0.000 1.047 70 T CA -0.242 61.798 62.100 -0.101 0.000 0.944 70 T CB -0.056 68.771 68.868 -0.070 0.000 1.016 70 T HN 0.597 nan 8.240 nan 0.000 0.544 71 N N 0.862 119.499 118.700 -0.105 0.000 2.410 71 N HA 0.100 4.839 4.740 -0.003 0.000 0.231 71 N C -0.427 174.949 175.510 -0.225 0.000 1.172 71 N CA -0.409 52.603 53.050 -0.064 0.000 0.849 71 N CB -0.910 37.639 38.487 0.103 0.000 1.116 71 N HN 0.313 nan 8.380 nan 0.000 0.485 72 c N 0.613 118.948 118.600 -0.441 0.000 2.366 72 c HA 0.593 5.162 4.570 -0.003 0.000 0.345 72 c C -0.651 172.974 174.090 -0.776 0.000 1.209 72 c CA -0.478 55.611 56.329 -0.400 0.000 2.050 72 c CB -0.243 42.138 42.510 -0.215 0.000 2.359 72 c HN 0.418 nan 8.230 nan 0.000 0.527 73 Y N 0.699 120.930 120.300 -0.115 0.000 2.492 73 Y HA 0.497 5.045 4.550 -0.003 0.000 0.346 73 Y C -0.076 175.719 175.900 -0.175 0.000 0.997 73 Y CA -0.535 57.485 58.100 -0.133 0.000 1.025 73 Y CB 1.169 39.557 38.460 -0.121 0.000 1.263 73 Y HN 0.602 nan 8.280 nan 0.000 0.454 74 Q N 1.956 121.709 119.800 -0.080 0.000 2.282 74 Q HA 0.521 4.860 4.340 -0.003 0.000 0.260 74 Q C -0.606 175.281 176.000 -0.188 0.000 0.964 74 Q CA -0.872 54.855 55.803 -0.127 0.000 0.880 74 Q CB 1.407 30.061 28.738 -0.140 0.000 1.286 74 Q HN 0.818 nan 8.270 nan 0.000 0.445 75 S N 2.827 118.477 115.700 -0.084 0.000 2.564 75 S HA 0.078 4.546 4.470 -0.003 0.000 0.278 75 S C 0.356 174.980 174.600 0.039 0.000 1.333 75 S CA -0.327 57.840 58.200 -0.056 0.000 1.048 75 S CB 0.378 63.605 63.200 0.046 0.000 0.900 75 S HN 0.665 nan 8.310 nan 0.000 0.505 76 Y N 2.248 122.634 120.300 0.143 0.000 2.242 76 Y HA 0.033 4.583 4.550 0.000 0.000 0.291 76 Y C 1.828 177.875 175.900 0.245 0.000 1.137 76 Y CA 0.879 59.065 58.100 0.143 0.000 1.181 76 Y CB -0.642 37.867 38.460 0.081 0.000 0.989 76 Y HN 0.848 nan 8.280 nan 0.000 0.527 77 S N -0.717 115.170 115.700 0.312 0.000 2.638 77 S HA 0.472 4.941 4.470 -0.003 0.000 0.298 77 S C 0.072 174.639 174.600 -0.054 0.000 1.111 77 S CA -0.684 57.611 58.200 0.158 0.000 1.027 77 S CB 1.518 64.781 63.200 0.105 0.000 1.064 77 S HN 0.221 nan 8.310 nan 0.000 0.525 78 T N 0.183 114.583 114.554 -0.257 0.000 2.898 78 T HA 0.541 4.889 4.350 -0.003 0.000 0.301 78 T C -0.058 174.574 174.700 -0.114 0.000 1.049 78 T CA -0.549 61.337 62.100 -0.357 0.000 1.095 78 T CB -0.080 68.604 68.868 -0.307 0.000 0.976 78 T HN 0.677 nan 8.240 nan 0.000 0.539 79 M N 1.600 121.160 119.600 -0.066 0.000 2.644 79 M HA 0.399 4.877 4.480 -0.003 0.000 0.304 79 M C 0.134 176.452 176.300 0.030 0.000 1.215 79 M CA -0.930 54.376 55.300 0.010 0.000 0.871 79 M CB 2.609 35.239 32.600 0.049 0.000 1.740 79 M HN 0.734 nan 8.290 nan 0.000 0.464 80 S N 2.832 118.570 115.700 0.063 0.000 2.481 80 S HA 0.626 5.095 4.470 -0.003 0.000 0.276 80 S C -0.702 173.976 174.600 0.130 0.000 1.247 80 S CA -0.617 57.642 58.200 0.099 0.000 1.053 80 S CB -0.280 62.994 63.200 0.123 0.000 0.925 80 S HN 0.538 nan 8.310 nan 0.000 0.491 81 I N 1.713 122.347 120.570 0.106 0.000 2.969 81 I HA 0.704 4.872 4.170 -0.003 0.000 0.307 81 I C -0.913 175.237 176.117 0.056 0.000 1.149 81 I CA -0.763 60.555 61.300 0.030 0.000 1.008 81 I CB 2.522 40.535 38.000 0.021 0.000 1.232 81 I HN 0.333 nan 8.210 nan 0.000 0.435 82 T N 2.030 116.589 114.554 0.009 0.000 2.847 82 T HA 0.355 4.704 4.350 -0.003 0.000 0.291 82 T C -1.132 173.610 174.700 0.070 0.000 0.998 82 T CA -0.226 61.907 62.100 0.055 0.000 0.967 82 T CB 1.052 69.946 68.868 0.042 0.000 0.954 82 T HN 0.598 nan 8.240 nan 0.000 0.441 83 D N 1.555 121.986 120.400 0.051 0.000 2.225 83 D HA 0.463 5.101 4.640 -0.003 0.000 0.248 83 D C -0.577 175.784 176.300 0.101 0.000 1.096 83 D CA -0.077 53.949 54.000 0.043 0.000 0.863 83 D CB 0.660 41.483 40.800 0.038 0.000 1.156 83 D HN 0.500 nan 8.370 nan 0.000 0.450 84 c N 3.566 122.227 118.600 0.101 0.000 2.301 84 c HA 0.513 5.081 4.570 -0.003 0.000 0.323 84 c C 0.125 174.350 174.090 0.225 0.000 1.265 84 c CA -0.836 55.588 56.329 0.158 0.000 1.503 84 c CB -0.003 42.533 42.510 0.044 0.000 2.195 84 c HN 0.456 nan 8.230 nan 0.000 0.477 85 R N 1.778 122.438 120.500 0.267 0.000 2.387 85 R HA 0.328 4.666 4.340 -0.003 0.000 0.314 85 R C -0.122 176.305 176.300 0.212 0.000 0.958 85 R CA -0.373 55.856 56.100 0.215 0.000 0.846 85 R CB 1.564 31.933 30.300 0.115 0.000 1.147 85 R HN 0.763 nan 8.270 nan 0.000 0.447 86 E N 2.677 122.931 120.200 0.089 0.000 2.351 86 E HA -0.006 4.342 4.350 -0.003 0.000 0.266 86 E C -0.417 176.089 176.600 -0.156 0.000 1.031 86 E CA -0.108 56.112 56.400 -0.300 0.000 0.911 86 E CB 0.739 30.267 29.700 -0.286 0.000 0.986 86 E HN 0.518 nan 8.360 nan 0.000 0.446 87 T N 1.643 116.093 114.554 -0.173 0.000 2.907 87 T HA 0.229 4.577 4.350 -0.003 0.000 0.298 87 T C 1.410 176.059 174.700 -0.085 0.000 1.017 87 T CA -0.373 61.678 62.100 -0.083 0.000 1.118 87 T CB 1.617 70.452 68.868 -0.055 0.000 0.948 87 T HN 0.518 nan 8.240 nan 0.000 0.531 88 G N 1.800 110.572 108.800 -0.047 0.000 2.505 88 G HA2 -0.301 3.658 3.960 -0.003 0.000 0.220 88 G HA3 -0.301 3.658 3.960 -0.003 0.000 0.220 88 G C 1.660 176.536 174.900 -0.040 0.000 1.145 88 G CA 1.053 46.131 45.100 -0.037 0.000 0.761 88 G HN 1.005 nan 8.290 nan 0.000 0.571 89 S N -0.193 115.483 115.700 -0.039 0.000 2.537 89 S HA 0.100 4.568 4.470 -0.003 0.000 0.240 89 S C 1.309 175.882 174.600 -0.046 0.000 0.981 89 S CA 0.631 58.811 58.200 -0.034 0.000 0.948 89 S CB -0.194 62.989 63.200 -0.027 0.000 0.759 89 S HN 0.356 nan 8.310 nan 0.000 0.531 90 S N 1.962 117.617 115.700 -0.075 0.000 2.533 90 S HA 0.318 4.786 4.470 -0.003 0.000 0.282 90 S C -0.483 174.089 174.600 -0.047 0.000 1.304 90 S CA -0.270 57.872 58.200 -0.097 0.000 1.063 90 S CB 0.084 63.165 63.200 -0.198 0.000 0.881 90 S HN 0.201 nan 8.310 nan 0.000 0.493 91 K N 4.172 124.559 120.400 -0.021 0.000 2.601 91 K HA 0.144 4.462 4.320 -0.003 0.000 0.249 91 K C -1.177 175.456 176.600 0.056 0.000 0.966 91 K CA -0.554 55.746 56.287 0.022 0.000 0.827 91 K CB 1.202 33.710 32.500 0.012 0.000 1.178 91 K HN 0.811 nan 8.250 nan 0.000 0.437 92 Y N 5.448 125.734 120.300 -0.023 0.000 2.811 92 Y HA -0.022 4.526 4.550 -0.003 0.000 0.334 92 Y C -0.888 175.008 175.900 -0.006 0.000 1.247 92 Y CA -0.319 57.775 58.100 -0.009 0.000 1.526 92 Y CB 0.767 39.226 38.460 -0.003 0.000 1.284 92 Y HN 0.463 nan 8.280 nan 0.000 0.586 93 P HA 0.039 nan 4.420 nan 0.000 0.253 93 P C -1.104 175.993 177.300 -0.338 0.000 1.260 93 P CA 0.397 62.952 63.100 -0.908 0.000 0.800 93 P CB -0.020 31.157 31.700 -0.872 0.000 1.162 94 N N 0.300 118.901 118.700 -0.164 0.000 3.034 94 N HA 0.146 4.884 4.740 -0.003 0.000 0.265 94 N C -0.343 175.139 175.510 -0.047 0.000 1.166 94 N CA -0.299 52.701 53.050 -0.083 0.000 1.081 94 N CB -0.290 38.160 38.487 -0.060 0.000 1.378 94 N HN 0.088 nan 8.380 nan 0.000 0.520 95 c N 1.448 120.038 118.600 -0.016 0.000 2.593 95 c HA 0.657 5.226 4.570 -0.003 0.000 0.409 95 c C 1.002 175.047 174.090 -0.075 0.000 1.304 95 c CA -0.794 55.519 56.329 -0.027 0.000 2.007 95 c CB -0.964 41.629 42.510 0.137 0.000 2.614 95 c HN 0.635 nan 8.230 nan 0.000 0.585 96 A N 2.996 125.639 122.820 -0.296 0.000 2.371 96 A HA 0.866 5.184 4.320 -0.003 0.000 0.311 96 A C -1.423 175.862 177.584 -0.499 0.000 1.068 96 A CA -0.374 51.534 52.037 -0.215 0.000 0.744 96 A CB 0.774 19.705 19.000 -0.114 0.000 1.239 96 A HN 0.807 nan 8.150 nan 0.000 0.435 97 Y N 0.282 120.602 120.300 0.033 0.000 2.545 97 Y HA 0.564 5.113 4.550 -0.002 0.000 0.348 97 Y C 0.122 176.051 175.900 0.048 0.000 1.002 97 Y CA -0.744 57.383 58.100 0.045 0.000 1.039 97 Y CB 2.289 40.786 38.460 0.061 0.000 1.271 97 Y HN 0.660 nan 8.280 nan 0.000 0.467 98 K N 1.379 121.906 120.400 0.211 0.000 2.265 98 K HA 0.455 4.773 4.320 -0.003 0.000 0.267 98 K C -1.077 175.620 176.600 0.162 0.000 0.994 98 K CA -0.350 56.021 56.287 0.140 0.000 0.860 98 K CB 0.933 33.488 32.500 0.092 0.000 1.099 98 K HN 0.736 nan 8.250 nan 0.000 0.448 99 T N 2.932 117.570 114.554 0.139 0.000 2.780 99 T HA 0.221 4.569 4.350 -0.003 0.000 0.294 99 T C -0.675 174.069 174.700 0.074 0.000 0.949 99 T CA -0.062 62.117 62.100 0.132 0.000 1.074 99 T CB 1.126 70.079 68.868 0.141 0.000 0.910 99 T HN 0.498 nan 8.240 nan 0.000 0.501 100 T N 3.675 118.266 114.554 0.062 0.000 2.949 100 T HA 0.351 4.700 4.350 -0.003 0.000 0.300 100 T C -0.567 174.141 174.700 0.014 0.000 0.988 100 T CA -0.740 61.381 62.100 0.034 0.000 0.993 100 T CB 1.745 70.640 68.868 0.044 0.000 0.984 100 T HN 0.468 nan 8.240 nan 0.000 0.442 101 Q N 2.310 122.105 119.800 -0.010 0.000 2.235 101 Q HA 0.794 5.133 4.340 -0.003 0.000 0.250 101 Q C -0.892 175.110 176.000 0.003 0.000 0.909 101 Q CA -0.294 55.498 55.803 -0.017 0.000 0.910 101 Q CB 1.104 29.809 28.738 -0.055 0.000 1.223 101 Q HN 0.923 nan 8.270 nan 0.000 0.432 102 A N 3.579 126.409 122.820 0.016 0.000 2.586 102 A HA 0.609 4.928 4.320 -0.003 0.000 0.290 102 A C -1.645 175.952 177.584 0.021 0.000 1.086 102 A CA -0.921 51.127 52.037 0.018 0.000 0.665 102 A CB 1.379 20.396 19.000 0.027 0.000 1.279 102 A HN 0.793 nan 8.150 nan 0.000 0.423 103 N N 1.071 119.777 118.700 0.010 0.000 2.483 103 N HA 0.480 5.218 4.740 -0.003 0.000 0.267 103 N C -1.289 174.204 175.510 -0.029 0.000 0.998 103 N CA -0.275 52.771 53.050 -0.007 0.000 0.918 103 N CB 1.728 40.204 38.487 -0.018 0.000 1.215 103 N HN 0.576 nan 8.380 nan 0.000 0.500 104 K N 0.461 120.841 120.400 -0.034 0.000 2.469 104 K HA 0.396 4.715 4.320 -0.003 0.000 0.268 104 K C -0.930 175.609 176.600 -0.102 0.000 1.027 104 K CA -0.802 55.456 56.287 -0.048 0.000 0.893 104 K CB 1.963 34.494 32.500 0.052 0.000 1.460 104 K HN 0.376 nan 8.250 nan 0.000 0.449 105 H N 1.428 120.521 119.070 0.039 0.000 2.610 105 H HA 0.232 4.786 4.556 -0.003 0.000 0.336 105 H C -0.005 175.323 175.328 -0.000 0.000 1.087 105 H CA -0.078 55.981 56.048 0.018 0.000 1.405 105 H CB 0.686 30.449 29.762 0.001 0.000 1.460 105 H HN 0.477 nan 8.280 nan 0.000 0.538 106 I N 0.392 121.006 120.570 0.073 0.000 2.577 106 I HA 0.513 4.681 4.170 -0.003 0.000 0.305 106 I C -0.525 175.482 176.117 -0.182 0.000 0.986 106 I CA -0.866 60.396 61.300 -0.063 0.000 1.189 106 I CB 1.500 39.502 38.000 0.002 0.000 1.355 106 I HN 0.337 nan 8.210 nan 0.000 0.476 107 I N 5.978 126.309 120.570 -0.398 0.000 2.447 107 I HA 0.464 4.632 4.170 -0.003 0.000 0.287 107 I C -0.490 175.345 176.117 -0.469 0.000 1.023 107 I CA -0.898 60.207 61.300 -0.325 0.000 1.083 107 I CB 1.916 39.772 38.000 -0.240 0.000 1.245 107 I HN 0.569 nan 8.210 nan 0.000 0.434 108 V N 2.697 122.442 119.914 -0.280 0.000 2.914 108 V HA 0.934 5.052 4.120 -0.003 0.000 0.314 108 V C -0.094 175.952 176.094 -0.080 0.000 1.084 108 V CA -0.717 61.442 62.300 -0.236 0.000 0.963 108 V CB 1.752 33.426 31.823 -0.249 0.000 1.025 108 V HN 0.734 nan 8.190 nan 0.000 0.432 109 A N 1.972 124.790 122.820 -0.003 0.000 2.301 109 A HA 0.786 5.105 4.320 -0.003 0.000 0.312 109 A C -0.108 177.413 177.584 -0.105 0.000 1.182 109 A CA -0.333 51.712 52.037 0.014 0.000 0.826 109 A CB 0.507 19.554 19.000 0.078 0.000 1.134 109 A HN 1.170 nan 8.150 nan 0.000 0.501 110 c N 1.186 119.696 118.600 -0.150 0.000 2.614 110 c HA 0.888 5.457 4.570 -0.003 0.000 0.320 110 c C 0.075 173.858 174.090 -0.513 0.000 1.200 110 c CA -0.488 55.536 56.329 -0.508 0.000 1.700 110 c CB 1.126 43.048 42.510 -0.980 0.000 2.275 110 c HN 0.970 nan 8.230 nan 0.000 0.492 111 E N -0.145 119.774 120.200 -0.469 0.000 2.423 111 E HA 0.567 4.916 4.350 -0.003 0.000 0.280 111 E C -0.301 176.317 176.600 0.030 0.000 1.030 111 E CA -0.238 56.115 56.400 -0.077 0.000 0.812 111 E CB 2.146 31.838 29.700 -0.013 0.000 1.313 111 E HN 1.319 nan 8.360 nan 0.000 0.456 112 G N 1.402 110.301 108.800 0.164 0.000 2.760 112 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.246 112 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.246 112 G C -0.830 174.167 174.900 0.163 0.000 1.359 112 G CA -0.132 45.043 45.100 0.126 0.000 0.861 112 G HN 0.646 nan 8.290 nan 0.000 0.541 113 N N 0.565 119.318 118.700 0.089 0.000 2.540 113 N HA 0.585 5.323 4.740 -0.003 0.000 0.275 113 N C -2.262 173.276 175.510 0.046 0.000 1.053 113 N CA -1.219 51.872 53.050 0.068 0.000 0.876 113 N CB 1.071 39.581 38.487 0.038 0.000 1.284 113 N HN 0.569 nan 8.380 nan 0.000 0.518 114 P HA -0.001 nan 4.420 nan 0.000 0.269 114 P C -1.222 176.141 177.300 0.104 0.000 1.215 114 P CA -0.036 63.101 63.100 0.061 0.000 0.780 114 P CB 0.329 32.049 31.700 0.035 0.000 0.898 115 Y N 2.688 122.956 120.300 -0.053 0.000 2.624 115 Y HA 0.336 4.885 4.550 -0.003 0.000 0.354 115 Y C 0.182 176.023 175.900 -0.097 0.000 1.051 115 Y CA -0.471 57.586 58.100 -0.073 0.000 1.377 115 Y CB -0.393 38.010 38.460 -0.096 0.000 1.168 115 Y HN 0.153 nan 8.280 nan 0.000 0.525 116 V N 4.220 123.996 119.914 -0.231 0.000 3.074 116 V HA 0.749 4.868 4.120 -0.003 0.000 0.314 116 V C -2.902 172.962 176.094 -0.383 0.000 1.117 116 V CA -3.398 58.752 62.300 -0.251 0.000 1.014 116 V CB 1.984 33.730 31.823 -0.128 0.000 1.057 116 V HN 0.458 nan 8.190 nan 0.000 0.438 117 P HA 0.300 nan 4.420 nan 0.000 0.271 117 P C 0.408 177.299 177.300 -0.681 0.000 1.220 117 P CA 0.216 62.878 63.100 -0.730 0.000 0.768 117 P CB 1.032 32.030 31.700 -1.171 0.000 0.848 118 V N -0.217 119.453 119.914 -0.406 0.000 3.451 118 V HA 0.391 4.510 4.120 -0.003 0.000 0.288 118 V C -0.035 176.203 176.094 0.240 0.000 1.502 118 V CA 0.179 62.450 62.300 -0.048 0.000 1.026 118 V CB -0.896 30.923 31.823 -0.007 0.000 0.840 118 V HN 0.635 nan 8.190 nan 0.000 0.437 119 H N -0.514 118.600 119.070 0.074 0.000 3.112 119 H HA 0.559 5.113 4.556 -0.003 0.000 0.347 119 H C -2.151 173.301 175.328 0.208 0.000 1.188 119 H CA -0.686 55.506 56.048 0.240 0.000 1.240 119 H CB 1.781 31.602 29.762 0.097 0.000 1.920 119 H HN 0.110 nan 8.280 nan 0.000 0.535 120 F N 4.383 123.992 119.950 -0.568 0.000 2.411 120 F HA 0.225 4.750 4.527 -0.002 0.000 0.355 120 F C 0.433 175.746 175.800 -0.811 0.000 1.117 120 F CA -0.053 57.592 58.000 -0.592 0.000 1.139 120 F CB 1.139 39.572 39.000 -0.947 0.000 1.120 120 F HN 0.809 nan 8.300 nan 0.000 0.493 121 D N 3.356 123.347 120.400 -0.682 0.000 2.369 121 D HA 0.405 5.044 4.640 -0.003 0.000 0.231 121 D C -0.287 175.909 176.300 -0.172 0.000 0.967 121 D CA 1.047 54.897 54.000 -0.250 0.000 0.905 121 D CB 0.510 41.285 40.800 -0.042 0.000 1.044 121 D HN 0.600 nan 8.370 nan 0.000 0.487 122 A N -1.101 121.498 122.820 -0.369 0.000 2.515 122 A HA 0.577 4.896 4.320 -0.003 0.000 0.292 122 A C -1.446 176.051 177.584 -0.145 0.000 1.065 122 A CA -0.283 51.683 52.037 -0.117 0.000 0.641 122 A CB 0.726 19.693 19.000 -0.054 0.000 1.306 122 A HN 0.175 nan 8.150 nan 0.000 0.441 123 S N -0.652 115.088 115.700 0.065 0.000 2.548 123 S HA 0.876 5.344 4.470 -0.003 0.000 0.286 123 S C -0.718 173.930 174.600 0.079 0.000 1.098 123 S CA -0.149 58.112 58.200 0.101 0.000 0.930 123 S CB 1.313 64.645 63.200 0.219 0.000 1.070 123 S HN 2.341 nan 8.310 nan 0.000 0.480 124 V N 0.000 119.972 119.914 0.097 0.000 2.409 124 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 124 V CA 0.000 62.359 62.300 0.099 0.000 1.235 124 V CB 0.000 31.854 31.823 0.052 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556