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 2z0e_1_B DATA FIRST_RESID 5 DATA SEQUENCE KTFKQRRSFE QRVEDVRLIR EQHPTKIPVI IERYKGEKQL PVLDKTKFLV DATA SEQUENCE PDHVNMSELI KIIRRRLQLN ANQAFFLLVN GHSMVSVSTP ISEVYESERD DATA SEQUENCE EDGFLYMVYA SQETFGTA 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.614 176.600 0.024 0.000 0.988 5 K CA 0.000 56.288 56.287 0.002 0.000 0.838 5 K CB 0.000 32.497 32.500 -0.004 0.000 1.064 6 T N -1.062 113.509 114.554 0.027 0.000 2.766 6 T HA 0.461 4.810 4.350 -0.001 0.000 0.295 6 T C 1.123 175.892 174.700 0.115 0.000 1.024 6 T CA 0.309 62.455 62.100 0.077 0.000 1.018 6 T CB 0.272 69.180 68.868 0.067 0.000 1.002 6 T HN 1.067 nan 8.240 nan 0.000 0.532 7 F N 1.390 121.365 119.950 0.043 0.000 2.095 7 F HA 0.015 4.541 4.527 -0.001 0.000 0.298 7 F C 2.409 178.242 175.800 0.055 0.000 1.104 7 F CA 1.585 59.607 58.000 0.037 0.000 1.232 7 F CB -0.424 38.596 39.000 0.034 0.000 0.987 7 F HN 0.595 nan 8.300 nan 0.000 0.475 8 K N -0.334 120.112 120.400 0.077 0.000 2.360 8 K HA -0.165 4.154 4.320 -0.001 0.000 0.201 8 K C 1.851 178.405 176.600 -0.076 0.000 1.046 8 K CA 1.379 57.653 56.287 -0.022 0.000 0.945 8 K CB -0.185 32.335 32.500 0.032 0.000 0.750 8 K HN 0.508 nan 8.250 nan 0.000 0.464 9 Q N -0.533 119.228 119.800 -0.064 0.000 2.402 9 Q HA 0.056 4.396 4.340 -0.001 0.000 0.206 9 Q C 1.611 177.561 176.000 -0.083 0.000 0.919 9 Q CA 0.331 56.101 55.803 -0.055 0.000 0.923 9 Q CB 0.430 29.151 28.738 -0.029 0.000 1.048 9 Q HN 0.178 nan 8.270 nan 0.000 0.515 10 R N -0.222 120.196 120.500 -0.137 0.000 2.223 10 R HA 0.127 4.467 4.340 -0.001 0.000 0.198 10 R C 0.049 176.229 176.300 -0.201 0.000 0.984 10 R CA 0.366 56.382 56.100 -0.140 0.000 1.018 10 R CB 0.623 30.858 30.300 -0.109 0.000 0.945 10 R HN -0.087 nan 8.270 nan 0.000 0.479 11 R N 0.597 120.897 120.500 -0.332 0.000 2.561 11 R HA 0.221 4.560 4.340 -0.001 0.000 0.297 11 R C -0.298 175.900 176.300 -0.171 0.000 0.969 11 R CA -0.645 55.276 56.100 -0.300 0.000 0.879 11 R CB 1.744 31.714 30.300 -0.549 0.000 1.178 11 R HN 0.051 nan 8.270 nan 0.000 0.445 12 S N 1.260 116.924 115.700 -0.061 0.000 2.608 12 S HA 0.102 4.571 4.470 -0.001 0.000 0.261 12 S C 1.169 175.828 174.600 0.097 0.000 1.314 12 S CA -0.479 57.738 58.200 0.029 0.000 0.992 12 S CB 0.419 63.646 63.200 0.044 0.000 0.935 12 S HN 0.533 nan 8.310 nan 0.000 0.564 13 F N 1.746 121.708 119.950 0.020 0.000 2.069 13 F HA -0.038 4.488 4.527 -0.001 0.000 0.298 13 F C 2.186 178.033 175.800 0.079 0.000 1.113 13 F CA 2.220 60.258 58.000 0.062 0.000 1.214 13 F CB -0.902 38.127 39.000 0.048 0.000 0.978 13 F HN 0.725 nan 8.300 nan 0.000 0.474 14 E N 0.029 120.249 120.200 0.033 0.000 2.118 14 E HA -0.280 4.069 4.350 -0.001 0.000 0.195 14 E C 2.194 178.750 176.600 -0.072 0.000 0.992 14 E CA 1.584 57.942 56.400 -0.070 0.000 0.804 14 E CB -0.488 29.236 29.700 0.041 0.000 0.741 14 E HN 0.631 nan 8.360 nan 0.000 0.458 15 Q N 0.488 120.280 119.800 -0.014 0.000 2.084 15 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 15 Q C 2.075 178.105 176.000 0.050 0.000 0.978 15 Q CA 1.350 57.159 55.803 0.011 0.000 0.844 15 Q CB 0.072 28.814 28.738 0.008 0.000 0.898 15 Q HN 0.148 nan 8.270 nan 0.000 0.426 16 R N -0.574 119.969 120.500 0.071 0.000 2.075 16 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 16 R C 2.361 178.727 176.300 0.110 0.000 1.126 16 R CA 1.375 57.650 56.100 0.290 0.000 0.963 16 R CB -0.253 30.289 30.300 0.403 0.000 0.858 16 R HN 0.159 nan 8.270 nan 0.000 0.435 17 V N 1.247 121.069 119.914 -0.152 0.000 2.287 17 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 17 V C 2.303 178.322 176.094 -0.125 0.000 1.053 17 V CA 2.201 64.367 62.300 -0.224 0.000 1.027 17 V CB -0.455 31.148 31.823 -0.366 0.000 0.646 17 V HN 0.340 nan 8.190 nan 0.000 0.447 18 E N 0.453 120.608 120.200 -0.075 0.000 2.077 18 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 18 E C 1.824 178.413 176.600 -0.018 0.000 0.989 18 E CA 1.734 58.112 56.400 -0.037 0.000 0.800 18 E CB -0.391 29.301 29.700 -0.013 0.000 0.746 18 E HN 0.605 nan 8.360 nan 0.000 0.452 19 D N -0.186 120.234 120.400 0.033 0.000 2.106 19 D HA -0.158 4.481 4.640 -0.001 0.000 0.191 19 D C 2.052 178.315 176.300 -0.061 0.000 0.997 19 D CA 1.784 55.831 54.000 0.079 0.000 0.834 19 D CB -0.299 40.693 40.800 0.320 0.000 0.956 19 D HN 0.166 nan 8.370 nan 0.000 0.448 20 V N 1.141 120.907 119.914 -0.248 0.000 2.295 20 V HA -0.236 3.883 4.120 -0.001 0.000 0.246 20 V C 2.615 178.608 176.094 -0.169 0.000 1.049 20 V CA 1.625 63.704 62.300 -0.368 0.000 1.024 20 V CB -0.497 31.031 31.823 -0.491 0.000 0.648 20 V HN 0.147 nan 8.190 nan 0.000 0.447 21 R N -0.355 120.076 120.500 -0.114 0.000 2.094 21 R HA -0.184 4.155 4.340 -0.001 0.000 0.239 21 R C 2.340 178.608 176.300 -0.053 0.000 1.137 21 R CA 1.778 57.837 56.100 -0.068 0.000 0.943 21 R CB -0.299 29.970 30.300 -0.051 0.000 0.850 21 R HN 0.317 nan 8.270 nan 0.000 0.433 22 L N 0.680 121.878 121.223 -0.042 0.000 1.994 22 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 22 L C 2.550 179.401 176.870 -0.031 0.000 1.071 22 L CA 1.429 56.251 54.840 -0.030 0.000 0.745 22 L CB -1.106 40.947 42.059 -0.010 0.000 0.892 22 L HN 0.314 nan 8.230 nan 0.000 0.431 23 I N -0.181 120.379 120.570 -0.017 0.000 2.264 23 I HA -0.254 3.916 4.170 -0.001 0.000 0.248 23 I C 2.664 178.785 176.117 0.007 0.000 1.111 23 I CA 1.319 62.636 61.300 0.028 0.000 1.382 23 I CB -0.321 37.693 38.000 0.023 0.000 1.060 23 I HN 0.187 nan 8.210 nan 0.000 0.418 24 R N 0.006 120.480 120.500 -0.042 0.000 2.148 24 R HA -0.134 4.205 4.340 -0.001 0.000 0.227 24 R C 2.093 178.370 176.300 -0.038 0.000 1.103 24 R CA 1.182 57.257 56.100 -0.041 0.000 0.983 24 R CB -0.664 29.609 30.300 -0.045 0.000 0.874 24 R HN 0.588 nan 8.270 nan 0.000 0.451 25 E N 0.782 120.951 120.200 -0.052 0.000 2.170 25 E HA -0.115 4.234 4.350 -0.001 0.000 0.191 25 E C 1.410 177.945 176.600 -0.109 0.000 0.981 25 E CA 0.579 56.941 56.400 -0.062 0.000 0.830 25 E CB 0.280 29.949 29.700 -0.053 0.000 0.775 25 E HN 0.354 nan 8.360 nan 0.000 0.470 26 Q N -0.926 118.773 119.800 -0.169 0.000 2.354 26 Q HA 0.029 4.369 4.340 -0.001 0.000 0.203 26 Q C -0.032 175.569 176.000 -0.665 0.000 0.933 26 Q CA 0.515 56.087 55.803 -0.384 0.000 0.901 26 Q CB 0.634 29.119 28.738 -0.423 0.000 1.007 26 Q HN 0.292 nan 8.270 nan 0.000 0.495 27 H N -0.358 118.691 119.070 -0.034 0.000 2.562 27 H HA 0.134 4.689 4.556 -0.001 0.000 0.230 27 H C -2.055 173.245 175.328 -0.048 0.000 1.415 27 H CA -1.502 54.523 56.048 -0.037 0.000 1.454 27 H CB 1.062 30.798 29.762 -0.043 0.000 1.716 27 H HN 0.089 nan 8.280 nan 0.000 0.538 28 P HA -0.107 nan 4.420 nan 0.000 0.225 28 P C 1.169 178.474 177.300 0.008 0.000 1.148 28 P CA 1.101 64.206 63.100 0.008 0.000 0.779 28 P CB 0.014 31.715 31.700 0.001 0.000 0.780 29 T N -4.577 109.993 114.554 0.025 0.000 3.176 29 T HA 0.234 4.584 4.350 -0.001 0.000 0.263 29 T C 0.572 175.258 174.700 -0.024 0.000 1.021 29 T CA -0.417 61.691 62.100 0.013 0.000 0.905 29 T CB -0.023 68.870 68.868 0.041 0.000 1.057 29 T HN -0.123 nan 8.240 nan 0.000 0.558 30 K N 1.308 121.680 120.400 -0.046 0.000 2.328 30 K HA 0.564 4.884 4.320 -0.001 0.000 0.246 30 K C -0.826 175.662 176.600 -0.187 0.000 0.955 30 K CA -0.942 55.282 56.287 -0.104 0.000 0.817 30 K CB 2.111 34.556 32.500 -0.092 0.000 1.208 30 K HN 0.121 nan 8.250 nan 0.000 0.432 31 I N 3.875 124.306 120.570 -0.233 0.000 2.354 31 I HA 0.251 4.421 4.170 -0.001 0.000 0.292 31 I C -2.215 173.760 176.117 -0.237 0.000 0.989 31 I CA -2.831 58.238 61.300 -0.386 0.000 1.188 31 I CB 1.413 39.184 38.000 -0.382 0.000 1.342 31 I HN 0.176 nan 8.210 nan 0.000 0.457 32 P HA 0.255 nan 4.420 nan 0.000 0.287 32 P C -0.765 176.606 177.300 0.119 0.000 1.307 32 P CA -0.159 62.931 63.100 -0.016 0.000 0.777 32 P CB 1.320 32.951 31.700 -0.115 0.000 0.883 33 V N 5.637 125.613 119.914 0.102 0.000 2.604 33 V HA 0.360 4.479 4.120 -0.001 0.000 0.305 33 V C 0.310 176.367 176.094 -0.061 0.000 1.043 33 V CA -0.786 61.535 62.300 0.035 0.000 0.888 33 V CB 2.282 34.110 31.823 0.008 0.000 0.995 33 V HN 0.386 nan 8.190 nan 0.000 0.429 34 I N 5.583 125.973 120.570 -0.299 0.000 2.321 34 I HA 0.491 4.661 4.170 -0.001 0.000 0.291 34 I C -0.232 175.820 176.117 -0.107 0.000 0.998 34 I CA -0.353 60.694 61.300 -0.422 0.000 1.227 34 I CB 1.236 38.671 38.000 -0.941 0.000 1.368 34 I HN 0.462 nan 8.210 nan 0.000 0.466 35 I N 6.629 127.239 120.570 0.066 0.000 2.410 35 I HA 0.363 4.532 4.170 -0.001 0.000 0.286 35 I C -0.151 176.101 176.117 0.224 0.000 1.009 35 I CA -0.395 60.970 61.300 0.108 0.000 1.111 35 I CB 1.602 39.545 38.000 -0.094 0.000 1.262 35 I HN 0.541 nan 8.210 nan 0.000 0.443 36 E N 4.789 125.079 120.200 0.151 0.000 2.392 36 E HA 0.480 4.830 4.350 -0.001 0.000 0.269 36 E C -0.859 175.527 176.600 -0.357 0.000 0.924 36 E CA -1.187 55.242 56.400 0.049 0.000 0.784 36 E CB 2.514 32.249 29.700 0.058 0.000 1.292 36 E HN 0.404 nan 8.360 nan 0.000 0.447 37 R N 1.521 121.661 120.500 -0.601 0.000 2.442 37 R HA 0.045 4.385 4.340 -0.001 0.000 0.291 37 R C -0.745 175.326 176.300 -0.382 0.000 1.069 37 R CA -0.290 55.189 56.100 -1.036 0.000 1.022 37 R CB 0.281 30.265 30.300 -0.526 0.000 0.976 37 R HN 0.571 nan 8.270 nan 0.000 0.443 38 Y N 4.452 124.509 120.300 -0.404 0.000 2.811 38 Y HA -0.134 4.416 4.550 -0.001 0.000 0.334 38 Y C 0.995 176.816 175.900 -0.132 0.000 1.247 38 Y CA 0.383 58.368 58.100 -0.191 0.000 1.526 38 Y CB 0.821 39.200 38.460 -0.134 0.000 1.284 38 Y HN 0.705 nan 8.280 nan 0.000 0.586 39 K N 2.725 122.721 120.400 -0.673 0.000 2.281 39 K HA -0.087 4.232 4.320 -0.001 0.000 0.203 39 K C 1.462 177.643 176.600 -0.698 0.000 1.046 39 K CA 1.528 57.467 56.287 -0.580 0.000 0.938 39 K CB -0.454 31.780 32.500 -0.444 0.000 0.737 39 K HN 0.773 nan 8.250 nan 0.000 0.458 40 G N 0.990 108.985 108.800 -1.341 0.000 3.042 40 G HA2 -0.095 3.864 3.960 -0.001 0.000 0.212 40 G HA3 -0.095 3.864 3.960 -0.001 0.000 0.212 40 G C -0.263 174.564 174.900 -0.122 0.000 1.166 40 G CA -0.299 44.448 45.100 -0.589 0.000 0.767 40 G HN 0.360 nan 8.290 nan 0.000 0.546 41 E N 0.616 120.777 120.200 -0.065 0.000 2.174 41 E HA 0.439 4.789 4.350 -0.001 0.000 0.282 41 E C 0.772 177.374 176.600 0.004 0.000 0.992 41 E CA -0.457 55.978 56.400 0.059 0.000 0.803 41 E CB 0.869 30.642 29.700 0.121 0.000 1.090 41 E HN -0.089 nan 8.360 nan 0.000 0.396 42 K N 3.045 123.461 120.400 0.027 0.000 2.491 42 K HA 0.089 4.409 4.320 -0.001 0.000 0.211 42 K C 1.457 178.087 176.600 0.051 0.000 1.210 42 K CA 0.818 57.118 56.287 0.022 0.000 1.003 42 K CB 0.740 33.240 32.500 -0.001 0.000 1.009 42 K HN 0.527 nan 8.250 nan 0.000 0.577 43 Q N 0.962 120.806 119.800 0.073 0.000 2.163 43 Q HA 0.183 4.523 4.340 -0.001 0.000 0.198 43 Q C 1.263 177.331 176.000 0.114 0.000 0.954 43 Q CA 0.716 56.569 55.803 0.083 0.000 0.851 43 Q CB -0.375 28.414 28.738 0.085 0.000 0.928 43 Q HN 0.227 nan 8.270 nan 0.000 0.459 44 L N 2.426 123.750 121.223 0.168 0.000 2.397 44 L HA 0.287 4.627 4.340 -0.001 0.000 0.271 44 L C -1.889 175.119 176.870 0.231 0.000 1.148 44 L CA -2.082 52.897 54.840 0.230 0.000 0.825 44 L CB 1.133 43.427 42.059 0.391 0.000 1.117 44 L HN 0.294 nan 8.230 nan 0.000 0.456 45 P HA 0.074 nan 4.420 nan 0.000 0.271 45 P C -0.743 176.703 177.300 0.243 0.000 1.233 45 P CA -0.287 62.908 63.100 0.158 0.000 0.789 45 P CB 0.984 32.740 31.700 0.093 0.000 0.951 46 V N 1.586 121.611 119.914 0.185 0.000 2.612 46 V HA 0.261 4.381 4.120 -0.001 0.000 0.301 46 V C 0.789 176.993 176.094 0.184 0.000 1.046 46 V CA -0.815 61.616 62.300 0.218 0.000 0.946 46 V CB 1.163 33.065 31.823 0.132 0.000 1.003 46 V HN 0.357 nan 8.190 nan 0.000 0.459 47 L N 1.820 123.181 121.223 0.229 0.000 2.375 47 L HA 0.382 4.722 4.340 -0.001 0.000 0.271 47 L C 1.604 178.542 176.870 0.114 0.000 1.107 47 L CA 0.415 55.359 54.840 0.174 0.000 0.806 47 L CB 0.730 42.945 42.059 0.259 0.000 1.146 47 L HN 0.923 nan 8.230 nan 0.000 0.447 48 D N 1.497 121.938 120.400 0.068 0.000 2.348 48 D HA 0.171 4.811 4.640 -0.001 0.000 0.216 48 D C 0.703 177.003 176.300 0.001 0.000 0.970 48 D CA 1.569 55.587 54.000 0.030 0.000 0.889 48 D CB -0.029 40.778 40.800 0.011 0.000 0.912 48 D HN 0.553 nan 8.370 nan 0.000 0.524 49 K N -0.625 119.766 120.400 -0.016 0.000 2.469 49 K HA 0.680 4.999 4.320 -0.001 0.000 0.254 49 K C 0.702 177.249 176.600 -0.089 0.000 0.939 49 K CA 0.185 56.400 56.287 -0.121 0.000 0.812 49 K CB 1.322 33.647 32.500 -0.291 0.000 1.301 49 K HN 0.350 nan 8.250 nan 0.000 0.433 50 T N -2.644 111.838 114.554 -0.120 0.000 2.975 50 T HA 0.263 4.612 4.350 -0.001 0.000 0.261 50 T C 0.232 174.845 174.700 -0.145 0.000 0.984 50 T CA 0.111 62.217 62.100 0.009 0.000 0.911 50 T CB -0.031 68.858 68.868 0.035 0.000 1.127 50 T HN 0.423 nan 8.240 nan 0.000 0.514 51 K N 1.298 121.458 120.400 -0.399 0.000 2.213 51 K HA 0.601 4.920 4.320 -0.001 0.000 0.270 51 K C -1.589 174.720 176.600 -0.486 0.000 1.002 51 K CA -0.550 55.504 56.287 -0.388 0.000 0.868 51 K CB 1.122 33.421 32.500 -0.335 0.000 1.093 51 K HN 0.153 nan 8.250 nan 0.000 0.454 52 F N 1.911 121.779 119.950 -0.138 0.000 2.563 52 F HA 0.382 4.909 4.527 -0.001 0.000 0.316 52 F C -0.388 175.359 175.800 -0.088 0.000 1.076 52 F CA -1.182 56.761 58.000 -0.095 0.000 0.921 52 F CB 1.217 40.166 39.000 -0.085 0.000 1.209 52 F HN 0.195 nan 8.300 nan 0.000 0.462 53 L N 3.885 125.141 121.223 0.055 0.000 2.318 53 L HA 0.667 5.007 4.340 -0.001 0.000 0.277 53 L C -1.164 175.678 176.870 -0.046 0.000 1.008 53 L CA -0.529 54.288 54.840 -0.037 0.000 0.846 53 L CB 0.926 42.909 42.059 -0.126 0.000 1.220 53 L HN 0.368 nan 8.230 nan 0.000 0.423 54 V N 6.851 126.727 119.914 -0.063 0.000 2.398 54 V HA 0.490 4.609 4.120 -0.001 0.000 0.286 54 V C -2.094 173.901 176.094 -0.164 0.000 1.026 54 V CA -1.902 60.338 62.300 -0.099 0.000 0.868 54 V CB 1.403 33.171 31.823 -0.091 0.000 0.982 54 V HN 0.632 nan 8.190 nan 0.000 0.443 55 P HA 0.023 nan 4.420 nan 0.000 0.264 55 P C 0.187 177.284 177.300 -0.338 0.000 1.183 55 P CA 0.074 62.994 63.100 -0.299 0.000 0.763 55 P CB 0.427 31.832 31.700 -0.492 0.000 0.807 56 D N 1.509 121.792 120.400 -0.196 0.000 2.378 56 D HA -0.209 4.431 4.640 -0.001 0.000 0.222 56 D C 1.191 177.447 176.300 -0.073 0.000 0.980 56 D CA 1.264 55.193 54.000 -0.118 0.000 0.907 56 D CB -0.856 39.915 40.800 -0.048 0.000 0.899 56 D HN 0.594 nan 8.370 nan 0.000 0.527 57 H N -0.619 118.446 119.070 -0.007 0.000 2.544 57 H HA 0.167 4.723 4.556 -0.001 0.000 0.269 57 H C 0.346 175.673 175.328 -0.002 0.000 0.970 57 H CA -0.243 55.805 56.048 -0.001 0.000 1.219 57 H CB -0.452 29.309 29.762 -0.001 0.000 1.421 57 H HN -0.059 nan 8.280 nan 0.000 0.555 58 V N 4.436 124.188 119.914 -0.269 0.000 2.617 58 V HA -0.127 3.993 4.120 -0.001 0.000 0.304 58 V C 0.320 176.399 176.094 -0.024 0.000 1.040 58 V CA 0.300 62.536 62.300 -0.106 0.000 1.149 58 V CB 0.067 31.784 31.823 -0.178 0.000 0.914 58 V HN 0.628 nan 8.190 nan 0.000 0.487 59 N N 5.205 123.914 118.700 0.016 0.000 2.476 59 N HA 0.338 5.077 4.740 -0.001 0.000 0.276 59 N C 0.632 176.147 175.510 0.007 0.000 1.204 59 N CA -0.877 52.185 53.050 0.019 0.000 0.974 59 N CB 0.409 38.916 38.487 0.033 0.000 1.204 59 N HN 0.317 nan 8.380 nan 0.000 0.543 60 M N -0.287 119.322 119.600 0.016 0.000 2.149 60 M HA -0.144 4.336 4.480 -0.001 0.000 0.261 60 M C 1.919 178.229 176.300 0.017 0.000 1.064 60 M CA 1.336 56.646 55.300 0.017 0.000 1.102 60 M CB -1.600 31.017 32.600 0.029 0.000 1.369 60 M HN 0.827 nan 8.290 nan 0.000 0.408 61 S N 0.334 116.044 115.700 0.017 0.000 2.359 61 S HA -0.184 4.286 4.470 -0.001 0.000 0.224 61 S C 1.770 176.366 174.600 -0.006 0.000 1.035 61 S CA 1.673 59.880 58.200 0.011 0.000 1.018 61 S CB -0.047 63.160 63.200 0.012 0.000 0.876 61 S HN 0.592 nan 8.310 nan 0.000 0.448 62 E N 0.247 120.442 120.200 -0.008 0.000 2.107 62 E HA -0.074 4.275 4.350 -0.001 0.000 0.191 62 E C 2.089 178.662 176.600 -0.045 0.000 0.982 62 E CA 1.034 57.421 56.400 -0.022 0.000 0.809 62 E CB -0.284 29.412 29.700 -0.007 0.000 0.756 62 E HN 0.403 nan 8.360 nan 0.000 0.459 63 L N 1.365 122.563 121.223 -0.042 0.000 2.017 63 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 63 L C 2.055 178.884 176.870 -0.068 0.000 1.073 63 L CA 1.543 56.343 54.840 -0.068 0.000 0.745 63 L CB -0.291 41.732 42.059 -0.059 0.000 0.894 63 L HN 0.111 nan 8.230 nan 0.000 0.432 64 I N -0.654 119.908 120.570 -0.015 0.000 2.208 64 I HA -0.345 3.825 4.170 -0.001 0.000 0.245 64 I C 2.446 178.470 176.117 -0.156 0.000 1.097 64 I CA 1.435 62.749 61.300 0.023 0.000 1.363 64 I CB -0.378 37.677 38.000 0.091 0.000 1.051 64 I HN 0.283 nan 8.210 nan 0.000 0.413 65 K N 0.214 120.539 120.400 -0.126 0.000 2.025 65 K HA -0.188 4.132 4.320 -0.001 0.000 0.207 65 K C 2.147 178.634 176.600 -0.189 0.000 1.049 65 K CA 1.369 57.561 56.287 -0.159 0.000 0.933 65 K CB -0.243 32.199 32.500 -0.097 0.000 0.714 65 K HN 0.161 nan 8.250 nan 0.000 0.438 66 I N 1.518 121.996 120.570 -0.154 0.000 2.315 66 I HA -0.227 3.942 4.170 -0.001 0.000 0.248 66 I C 1.712 177.709 176.117 -0.200 0.000 1.117 66 I CA 1.171 62.386 61.300 -0.143 0.000 1.404 66 I CB -0.056 37.886 38.000 -0.096 0.000 1.071 66 I HN 0.065 nan 8.210 nan 0.000 0.419 67 I N 0.313 120.721 120.570 -0.269 0.000 2.315 67 I HA -0.216 3.954 4.170 -0.001 0.000 0.248 67 I C 2.592 178.395 176.117 -0.523 0.000 1.117 67 I CA 1.246 62.338 61.300 -0.347 0.000 1.404 67 I CB -1.510 36.312 38.000 -0.297 0.000 1.071 67 I HN 0.286 nan 8.210 nan 0.000 0.419 68 R N 0.600 120.692 120.500 -0.680 0.000 2.081 68 R HA -0.180 4.160 4.340 -0.001 0.000 0.235 68 R C 2.704 178.777 176.300 -0.378 0.000 1.131 68 R CA 2.051 57.727 56.100 -0.708 0.000 0.960 68 R CB -0.378 29.553 30.300 -0.616 0.000 0.856 68 R HN 0.414 nan 8.270 nan 0.000 0.436 69 R N 1.249 121.586 120.500 -0.271 0.000 2.073 69 R HA -0.067 4.273 4.340 -0.001 0.000 0.234 69 R C 2.102 178.318 176.300 -0.140 0.000 1.134 69 R CA 1.399 57.398 56.100 -0.169 0.000 0.952 69 R CB -1.064 29.161 30.300 -0.126 0.000 0.850 69 R HN 0.109 nan 8.270 nan 0.000 0.433 70 R N 0.394 120.810 120.500 -0.140 0.000 2.105 70 R HA 0.028 4.368 4.340 -0.001 0.000 0.239 70 R C 2.217 178.461 176.300 -0.093 0.000 1.135 70 R CA 1.434 57.484 56.100 -0.082 0.000 0.967 70 R CB -0.619 29.658 30.300 -0.039 0.000 0.861 70 R HN 0.505 nan 8.270 nan 0.000 0.442 71 L N 0.964 122.086 121.223 -0.169 0.000 2.599 71 L HA 0.040 4.379 4.340 -0.001 0.000 0.230 71 L C 0.292 177.096 176.870 -0.110 0.000 1.141 71 L CA 0.171 54.924 54.840 -0.144 0.000 0.877 71 L CB -0.259 41.658 42.059 -0.237 0.000 1.009 71 L HN 0.206 nan 8.230 nan 0.000 0.447 72 Q N 0.407 120.138 119.800 -0.115 0.000 2.453 72 Q HA -0.194 4.146 4.340 -0.001 0.000 0.294 72 Q C -0.476 175.470 176.000 -0.090 0.000 1.295 72 Q CA 0.417 56.168 55.803 -0.087 0.000 0.853 72 Q CB -1.781 26.927 28.738 -0.051 0.000 1.193 72 Q HN 0.490 nan 8.270 nan 0.000 0.461 73 L N 0.302 121.444 121.223 -0.135 0.000 2.357 73 L HA 0.377 4.717 4.340 -0.001 0.000 0.273 73 L C 0.898 177.704 176.870 -0.107 0.000 1.080 73 L CA -0.705 54.064 54.840 -0.119 0.000 0.803 73 L CB 0.681 42.636 42.059 -0.173 0.000 1.174 73 L HN 0.170 nan 8.230 nan 0.000 0.443 74 N N 0.948 119.606 118.700 -0.070 0.000 2.513 74 N HA 0.146 4.886 4.740 -0.001 0.000 0.274 74 N C 0.662 176.132 175.510 -0.068 0.000 1.189 74 N CA 0.355 53.370 53.050 -0.058 0.000 0.975 74 N CB 1.917 40.384 38.487 -0.033 0.000 1.157 74 N HN 0.746 nan 8.380 nan 0.000 0.465 75 A N 3.162 125.944 122.820 -0.064 0.000 1.986 75 A HA -0.254 4.065 4.320 -0.001 0.000 0.220 75 A C 1.332 178.887 177.584 -0.048 0.000 1.171 75 A CA 2.036 54.035 52.037 -0.064 0.000 0.640 75 A CB -0.728 18.242 19.000 -0.051 0.000 0.811 75 A HN 0.893 nan 8.150 nan 0.000 0.451 76 N N -0.274 118.408 118.700 -0.029 0.000 2.383 76 N HA 0.023 4.763 4.740 -0.001 0.000 0.192 76 N C 0.210 175.718 175.510 -0.003 0.000 1.141 76 N CA 0.077 53.119 53.050 -0.013 0.000 0.851 76 N CB -0.298 38.188 38.487 -0.002 0.000 0.976 76 N HN 0.607 nan 8.380 nan 0.000 0.465 77 Q N 0.356 120.149 119.800 -0.012 0.000 2.261 77 Q HA 0.506 4.846 4.340 -0.001 0.000 0.252 77 Q C -0.443 175.561 176.000 0.006 0.000 0.915 77 Q CA -0.751 55.058 55.803 0.011 0.000 0.915 77 Q CB 1.427 30.171 28.738 0.009 0.000 1.204 77 Q HN 0.364 nan 8.270 nan 0.000 0.421 78 A N 2.950 125.793 122.820 0.037 0.000 2.488 78 A HA 0.361 4.680 4.320 -0.001 0.000 0.249 78 A C -0.859 176.713 177.584 -0.020 0.000 1.083 78 A CA 0.308 52.339 52.037 -0.009 0.000 0.768 78 A CB -0.111 18.992 19.000 0.172 0.000 1.017 78 A HN 0.643 nan 8.150 nan 0.000 0.496 79 F N 2.539 122.152 119.950 -0.561 0.000 2.604 79 F HA 0.678 5.204 4.527 -0.001 0.000 0.316 79 F C -1.916 173.409 175.800 -0.791 0.000 1.136 79 F CA -1.044 56.705 58.000 -0.420 0.000 0.989 79 F CB 1.319 40.157 39.000 -0.270 0.000 1.258 79 F HN 0.470 nan 8.300 nan 0.000 0.451 80 F N 6.403 125.921 119.950 -0.721 0.000 2.569 80 F HA 0.607 5.133 4.527 -0.000 0.000 0.312 80 F C -1.428 173.969 175.800 -0.671 0.000 1.109 80 F CA -1.005 56.692 58.000 -0.505 0.000 0.919 80 F CB 1.935 40.798 39.000 -0.229 0.000 1.211 80 F HN 0.329 nan 8.300 nan 0.000 0.446 81 L N 4.326 125.405 121.223 -0.239 0.000 2.298 81 L HA 0.660 5.000 4.340 -0.001 0.000 0.284 81 L C -1.321 175.509 176.870 -0.066 0.000 1.013 81 L CA -0.554 54.200 54.840 -0.142 0.000 0.824 81 L CB 0.880 42.929 42.059 -0.016 0.000 1.221 81 L HN 0.455 nan 8.230 nan 0.000 0.418 82 L N 5.517 126.689 121.223 -0.085 0.000 2.329 82 L HA 0.675 5.015 4.340 -0.001 0.000 0.279 82 L C -0.544 176.242 176.870 -0.141 0.000 1.014 82 L CA -0.524 54.237 54.840 -0.131 0.000 0.814 82 L CB 2.009 43.973 42.059 -0.159 0.000 1.257 82 L HN 0.210 nan 8.230 nan 0.000 0.424 83 V N 2.075 121.827 119.914 -0.269 0.000 2.409 83 V HA 0.344 4.464 4.120 -0.001 0.000 0.291 83 V C 0.233 176.130 176.094 -0.329 0.000 1.020 83 V CA -0.874 61.287 62.300 -0.232 0.000 0.848 83 V CB 1.134 32.833 31.823 -0.206 0.000 0.990 83 V HN 0.886 nan 8.190 nan 0.000 0.430 84 N N 3.737 122.397 118.700 -0.066 0.000 2.727 84 N HA -0.239 4.501 4.740 -0.001 0.000 0.249 84 N C 1.104 176.672 175.510 0.097 0.000 1.048 84 N CA 0.536 53.616 53.050 0.050 0.000 0.714 84 N CB -0.724 37.861 38.487 0.162 0.000 0.959 84 N HN 1.424 nan 8.380 nan 0.000 0.544 85 G N -0.336 108.456 108.800 -0.013 0.000 2.184 85 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.264 85 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.264 85 G C -0.121 174.796 174.900 0.029 0.000 0.975 85 G CA 0.864 45.958 45.100 -0.009 0.000 0.642 85 G HN 0.921 nan 8.290 nan 0.000 0.536 86 H N -1.546 117.494 119.070 -0.050 0.000 2.865 86 H HA 0.846 5.401 4.556 -0.001 0.000 0.372 86 H C 0.396 175.704 175.328 -0.033 0.000 1.173 86 H CA -0.323 55.696 56.048 -0.048 0.000 1.147 86 H CB 1.109 30.854 29.762 -0.029 0.000 1.805 86 H HN 0.647 nan 8.280 nan 0.000 0.553 87 S N 0.628 116.353 115.700 0.042 0.000 2.589 87 S HA 0.506 4.975 4.470 -0.001 0.000 0.265 87 S C 0.986 175.622 174.600 0.060 0.000 1.342 87 S CA 0.052 58.264 58.200 0.021 0.000 1.005 87 S CB -0.146 63.079 63.200 0.042 0.000 0.909 87 S HN 0.899 nan 8.310 nan 0.000 0.555 88 M N 2.709 122.339 119.600 0.049 0.000 2.251 88 M HA 0.586 5.065 4.480 -0.001 0.000 0.346 88 M C 1.545 177.896 176.300 0.086 0.000 1.499 88 M CA 0.197 55.534 55.300 0.062 0.000 1.128 88 M CB -1.529 31.099 32.600 0.047 0.000 1.809 88 M HN 1.713 nan 8.290 nan 0.000 0.464 89 V N 2.634 122.611 119.914 0.105 0.000 2.231 89 V HA -0.005 4.114 4.120 -0.001 0.000 0.248 89 V C 1.506 177.636 176.094 0.061 0.000 1.054 89 V CA 2.921 65.270 62.300 0.082 0.000 1.015 89 V CB -0.609 31.260 31.823 0.076 0.000 0.638 89 V HN 1.122 nan 8.190 nan 0.000 0.444 90 S N -1.843 113.891 115.700 0.057 0.000 2.521 90 S HA 0.511 4.980 4.470 -0.001 0.000 0.295 90 S C 0.326 174.953 174.600 0.045 0.000 1.098 90 S CA 0.058 58.286 58.200 0.047 0.000 0.999 90 S CB 1.728 64.952 63.200 0.040 0.000 1.034 90 S HN 1.346 nan 8.310 nan 0.000 0.483 91 V N 2.619 122.558 119.914 0.041 0.000 3.541 91 V HA 0.154 4.274 4.120 -0.001 0.000 0.267 91 V C 1.447 177.560 176.094 0.032 0.000 1.213 91 V CA 1.284 63.607 62.300 0.037 0.000 1.149 91 V CB -0.507 31.337 31.823 0.036 0.000 0.822 91 V HN 0.834 nan 8.190 nan 0.000 0.462 92 S N -0.706 115.013 115.700 0.032 0.000 2.548 92 S HA 0.097 4.567 4.470 -0.001 0.000 0.215 92 S C 0.900 175.521 174.600 0.035 0.000 0.976 92 S CA 0.205 58.423 58.200 0.031 0.000 0.908 92 S CB -0.709 62.508 63.200 0.028 0.000 0.781 92 S HN 0.546 nan 8.310 nan 0.000 0.519 93 T N 5.336 119.913 114.554 0.038 0.000 2.853 93 T HA 0.281 4.630 4.350 -0.001 0.000 0.298 93 T C -2.635 172.090 174.700 0.042 0.000 0.978 93 T CA -0.684 61.441 62.100 0.042 0.000 1.152 93 T CB 0.623 69.519 68.868 0.047 0.000 0.914 93 T HN 0.209 nan 8.240 nan 0.000 0.539 94 P HA 0.189 nan 4.420 nan 0.000 0.271 94 P C 0.932 178.257 177.300 0.042 0.000 1.216 94 P CA -0.535 62.592 63.100 0.045 0.000 0.776 94 P CB 0.493 32.227 31.700 0.057 0.000 0.881 95 I N 3.109 123.691 120.570 0.020 0.000 2.454 95 I HA -0.259 3.911 4.170 -0.001 0.000 0.254 95 I C 1.905 178.061 176.117 0.065 0.000 1.156 95 I CA 1.869 63.184 61.300 0.025 0.000 1.433 95 I CB -0.672 37.313 38.000 -0.024 0.000 1.082 95 I HN 0.345 nan 8.210 nan 0.000 0.432 96 S N -0.339 115.393 115.700 0.053 0.000 2.368 96 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 96 S C 1.890 176.571 174.600 0.136 0.000 1.030 96 S CA 1.449 59.703 58.200 0.090 0.000 0.999 96 S CB -0.763 62.475 63.200 0.064 0.000 0.844 96 S HN 0.640 nan 8.310 nan 0.000 0.459 97 E N 0.705 120.964 120.200 0.098 0.000 2.107 97 E HA -0.025 4.324 4.350 -0.001 0.000 0.191 97 E C 2.182 178.840 176.600 0.097 0.000 0.982 97 E CA 1.082 57.535 56.400 0.088 0.000 0.809 97 E CB -0.276 29.464 29.700 0.066 0.000 0.756 97 E HN 0.440 nan 8.360 nan 0.000 0.459 98 V N 0.891 120.869 119.914 0.106 0.000 2.343 98 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 98 V C 2.085 178.260 176.094 0.136 0.000 1.051 98 V CA 1.751 64.115 62.300 0.107 0.000 1.036 98 V CB -0.622 31.257 31.823 0.094 0.000 0.654 98 V HN 0.288 nan 8.190 nan 0.000 0.451 99 Y N 1.990 122.311 120.300 0.035 0.000 2.128 99 Y HA -0.270 4.280 4.550 -0.001 0.000 0.284 99 Y C 2.622 178.549 175.900 0.045 0.000 1.154 99 Y CA 2.366 60.490 58.100 0.039 0.000 1.149 99 Y CB -0.816 37.658 38.460 0.023 0.000 0.976 99 Y HN 0.362 nan 8.280 nan 0.000 0.505 100 E N -0.284 119.944 120.200 0.047 0.000 2.070 100 E HA -0.240 4.110 4.350 -0.001 0.000 0.197 100 E C 2.173 178.737 176.600 -0.061 0.000 1.004 100 E CA 2.323 58.704 56.400 -0.032 0.000 0.805 100 E CB -1.326 28.402 29.700 0.046 0.000 0.744 100 E HN 0.643 nan 8.360 nan 0.000 0.451 101 S N -1.104 114.591 115.700 -0.009 0.000 2.517 101 S HA 0.099 4.569 4.470 -0.001 0.000 0.214 101 S C 1.227 175.837 174.600 0.016 0.000 0.991 101 S CA 0.559 58.761 58.200 0.004 0.000 0.906 101 S CB 0.469 63.688 63.200 0.032 0.000 0.789 101 S HN 0.453 nan 8.310 nan 0.000 0.513 102 E N 1.568 121.778 120.200 0.016 0.000 2.562 102 E HA 0.141 4.490 4.350 -0.001 0.000 0.214 102 E C 0.341 176.967 176.600 0.043 0.000 0.979 102 E CA -0.146 56.287 56.400 0.054 0.000 1.002 102 E CB 0.456 30.212 29.700 0.094 0.000 1.048 102 E HN 0.731 nan 8.360 nan 0.000 0.488 103 R N 1.658 122.116 120.500 -0.070 0.000 2.679 103 R HA 0.124 4.463 4.340 -0.001 0.000 0.268 103 R C 0.257 176.595 176.300 0.063 0.000 1.044 103 R CA -0.058 56.002 56.100 -0.067 0.000 1.105 103 R CB 0.718 30.709 30.300 -0.514 0.000 0.989 103 R HN -0.204 nan 8.270 nan 0.000 0.447 104 D N 1.150 121.686 120.400 0.226 0.000 2.358 104 D HA -0.039 4.601 4.640 -0.001 0.000 0.244 104 D C 0.483 176.919 176.300 0.227 0.000 1.163 104 D CA -0.080 54.087 54.000 0.279 0.000 0.945 104 D CB 0.894 42.006 40.800 0.520 0.000 1.152 104 D HN 0.668 nan 8.370 nan 0.000 0.451 105 E N 0.155 120.497 120.200 0.236 0.000 2.209 105 E HA -0.214 4.135 4.350 -0.001 0.000 0.196 105 E C 1.068 177.863 176.600 0.325 0.000 0.993 105 E CA 1.105 57.660 56.400 0.259 0.000 0.819 105 E CB 0.040 29.903 29.700 0.272 0.000 0.745 105 E HN 0.485 nan 8.360 nan 0.000 0.477 106 D N -0.862 119.775 120.400 0.396 0.000 2.363 106 D HA -0.012 4.628 4.640 -0.001 0.000 0.226 106 D C 1.342 177.698 176.300 0.094 0.000 1.020 106 D CA 0.885 54.990 54.000 0.175 0.000 0.892 106 D CB 0.252 41.221 40.800 0.280 0.000 0.900 106 D HN 0.226 nan 8.370 nan 0.000 0.531 107 G N -0.994 107.890 108.800 0.141 0.000 2.232 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 107 G C 0.090 175.060 174.900 0.118 0.000 0.996 107 G CA -0.138 44.994 45.100 0.054 0.000 0.626 107 G HN 0.328 nan 8.290 nan 0.000 0.509 108 F N 0.129 120.218 119.950 0.232 0.000 2.380 108 F HA 0.694 5.220 4.527 -0.001 0.000 0.325 108 F C 0.543 176.432 175.800 0.149 0.000 1.136 108 F CA -0.830 57.234 58.000 0.108 0.000 1.171 108 F CB 1.270 40.156 39.000 -0.189 0.000 1.230 108 F HN 0.116 nan 8.300 nan 0.000 0.554 109 L N 3.217 124.624 121.223 0.306 0.000 2.287 109 L HA 0.427 4.766 4.340 -0.001 0.000 0.287 109 L C -1.569 175.318 176.870 0.028 0.000 1.022 109 L CA -0.602 54.392 54.840 0.257 0.000 0.814 109 L CB 0.102 42.356 42.059 0.325 0.000 1.217 109 L HN 0.348 nan 8.230 nan 0.000 0.420 110 Y N 5.583 125.974 120.300 0.151 0.000 2.361 110 Y HA 0.731 5.281 4.550 -0.001 0.000 0.332 110 Y C 0.196 176.125 175.900 0.049 0.000 1.101 110 Y CA -0.386 57.768 58.100 0.091 0.000 1.137 110 Y CB 1.728 40.246 38.460 0.097 0.000 1.207 110 Y HN 0.494 nan 8.280 nan 0.000 0.463 111 M N 3.476 123.173 119.600 0.163 0.000 2.470 111 M HA 0.594 5.074 4.480 -0.001 0.000 0.285 111 M C -1.583 174.776 176.300 0.097 0.000 1.213 111 M CA -1.082 54.271 55.300 0.089 0.000 0.901 111 M CB 2.673 35.295 32.600 0.037 0.000 1.718 111 M HN 0.403 nan 8.290 nan 0.000 0.469 112 V N -0.173 119.774 119.914 0.056 0.000 2.823 112 V HA 0.778 4.898 4.120 -0.001 0.000 0.312 112 V C -1.487 174.615 176.094 0.014 0.000 1.072 112 V CA -0.729 61.587 62.300 0.026 0.000 0.937 112 V CB 1.605 33.463 31.823 0.058 0.000 1.013 112 V HN 0.832 nan 8.190 nan 0.000 0.430 113 Y N 1.858 122.149 120.300 -0.014 0.000 2.487 113 Y HA 1.030 5.580 4.550 -0.001 0.000 0.337 113 Y C -0.151 175.711 175.900 -0.064 0.000 1.076 113 Y CA -0.721 57.278 58.100 -0.168 0.000 1.115 113 Y CB 1.716 40.065 38.460 -0.185 0.000 1.235 113 Y HN 1.230 nan 8.280 nan 0.000 0.468 114 A N 1.144 124.003 122.820 0.066 0.000 2.599 114 A HA 0.729 5.049 4.320 -0.001 0.000 0.290 114 A C -0.485 177.218 177.584 0.199 0.000 1.101 114 A CA -0.221 51.901 52.037 0.142 0.000 0.674 114 A CB 0.821 19.866 19.000 0.074 0.000 1.277 114 A HN 1.198 nan 8.150 nan 0.000 0.419 115 S N -0.155 115.685 115.700 0.234 0.000 3.976 115 S HA 0.674 5.143 4.470 -0.001 0.000 0.189 115 S C 0.080 174.849 174.600 0.282 0.000 0.917 115 S CA -0.259 58.118 58.200 0.294 0.000 1.552 115 S CB 0.098 63.427 63.200 0.215 0.000 0.676 115 S HN 0.800 nan 8.310 nan 0.000 0.738 116 Q N 0.232 120.151 119.800 0.199 0.000 2.421 116 Q HA 0.433 4.773 4.340 -0.001 0.000 0.280 116 Q C -1.444 174.600 176.000 0.074 0.000 1.085 116 Q CA -0.559 55.326 55.803 0.137 0.000 0.807 116 Q CB 2.540 31.388 28.738 0.183 0.000 1.405 116 Q HN 0.731 nan 8.270 nan 0.000 0.419 117 E N 0.988 121.196 120.200 0.013 0.000 2.404 117 E HA 0.114 4.464 4.350 -0.001 0.000 0.261 117 E C -0.722 175.748 176.600 -0.215 0.000 1.074 117 E CA 0.077 56.376 56.400 -0.167 0.000 0.917 117 E CB 0.777 30.276 29.700 -0.335 0.000 0.965 117 E HN 0.598 nan 8.360 nan 0.000 0.433 118 T N 0.261 114.622 114.554 -0.321 0.000 2.952 118 T HA 0.609 4.959 4.350 -0.001 0.000 0.286 118 T C -0.563 173.876 174.700 -0.435 0.000 1.024 118 T CA -0.758 61.253 62.100 -0.149 0.000 1.029 118 T CB 0.648 69.496 68.868 -0.033 0.000 1.094 118 T HN 0.308 nan 8.240 nan 0.000 0.515 119 F N -0.672 119.290 119.950 0.021 0.000 2.588 119 F HA 0.856 5.383 4.527 0.000 0.000 0.314 119 F C 0.712 176.521 175.800 0.014 0.000 1.069 119 F CA -0.438 57.571 58.000 0.016 0.000 0.931 119 F CB 2.584 41.592 39.000 0.013 0.000 1.260 119 F HN 1.189 nan 8.300 nan 0.000 0.465 120 G N -0.103 108.818 108.800 0.202 0.000 2.349 120 G HA2 0.555 4.515 3.960 -0.001 0.000 0.294 120 G HA3 0.555 4.515 3.960 -0.001 0.000 0.294 120 G C -1.501 173.454 174.900 0.091 0.000 1.380 120 G CA -0.312 44.858 45.100 0.116 0.000 0.811 120 G HN 0.855 nan 8.290 nan 0.000 0.519 121 T N -2.735 111.856 114.554 0.061 0.000 2.804 121 T HA 0.910 5.259 4.350 -0.001 0.000 0.290 121 T C 0.939 175.657 174.700 0.032 0.000 1.099 121 T CA 0.880 63.008 62.100 0.048 0.000 1.011 121 T CB 1.129 70.024 68.868 0.045 0.000 1.291 121 T HN 2.686 nan 8.240 nan 0.000 0.523 122 A N 0.000 122.835 122.820 0.025 0.000 2.254 122 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 122 A CA 0.000 52.048 52.037 0.018 0.000 0.836 122 A CB 0.000 19.010 19.000 0.017 0.000 0.831 122 A HN 0.000 nan 8.150 nan 0.000 0.486