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 2v5v_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKKIGLFYGT QTGKTESVAE IIRDEFGNDV VTLHDVSQAE VTDLNDYQYL DATA SEQUENCE IIGCPTENIG ELQSDWEGLY SELDDVDFNG KLVAYFGTGD QIGYADNFQD DATA SEQUENCE AIGILEEKIS QRGGKTVGYW STDGYDFNDS KALRNGKFVG LALDEDNQSD DATA SEQUENCE LTDDRIKSWV AQLKSEFGL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.028 0.000 1.274 1 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 1 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 2 K N 0.943 121.421 120.400 0.131 0.000 2.187 2 K HA 0.205 4.525 4.320 -0.000 0.000 0.247 2 K C 0.590 177.314 176.600 0.207 0.000 1.019 2 K CA -0.597 55.770 56.287 0.134 0.000 0.893 2 K CB 0.519 33.078 32.500 0.099 0.000 1.025 2 K HN 0.557 nan 8.250 nan 0.000 0.500 3 K N 0.741 121.221 120.400 0.134 0.000 2.057 3 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 3 K C 0.886 177.629 176.600 0.238 0.000 1.049 3 K CA 1.384 57.778 56.287 0.178 0.000 0.931 3 K CB -0.113 32.445 32.500 0.096 0.000 0.714 3 K HN 0.458 nan 8.250 nan 0.000 0.440 4 I N 0.449 121.047 120.570 0.047 0.000 2.378 4 I HA 0.217 4.387 4.170 -0.000 0.000 0.291 4 I C 0.290 176.203 176.117 -0.340 0.000 0.992 4 I CA -0.773 60.441 61.300 -0.143 0.000 1.154 4 I CB 1.974 39.751 38.000 -0.371 0.000 1.315 4 I HN -0.080 nan 8.210 nan 0.000 0.448 5 G N 7.010 115.418 108.800 -0.653 0.000 2.347 5 G HA2 0.552 4.512 3.960 -0.000 0.000 0.314 5 G HA3 0.552 4.512 3.960 -0.000 0.000 0.314 5 G C -1.007 173.796 174.900 -0.162 0.000 1.126 5 G CA -0.425 44.072 45.100 -1.005 0.000 0.929 5 G HN 0.560 nan 8.290 nan 0.000 0.441 6 L N 2.988 124.132 121.223 -0.132 0.000 2.280 6 L HA 0.646 4.986 4.340 -0.000 0.000 0.287 6 L C -1.241 175.723 176.870 0.157 0.000 1.023 6 L CA -0.935 54.002 54.840 0.163 0.000 0.819 6 L CB 0.610 42.776 42.059 0.179 0.000 1.212 6 L HN 0.358 nan 8.230 nan 0.000 0.420 7 F N 5.862 125.980 119.950 0.280 0.000 2.347 7 F HA 0.390 4.917 4.527 0.000 0.000 0.366 7 F C -0.209 175.803 175.800 0.355 0.000 1.107 7 F CA -0.550 57.592 58.000 0.237 0.000 1.058 7 F CB 0.862 39.967 39.000 0.176 0.000 1.236 7 F HN 0.367 nan 8.300 nan 0.000 0.456 8 Y N 0.658 121.120 120.300 0.271 0.000 2.524 8 Y HA 0.975 5.527 4.550 0.002 0.000 0.344 8 Y C -0.249 175.722 175.900 0.119 0.000 1.012 8 Y CA -1.754 56.502 58.100 0.259 0.000 1.068 8 Y CB 1.543 40.137 38.460 0.223 0.000 1.249 8 Y HN 0.596 nan 8.280 nan 0.000 0.468 9 G N 0.226 109.173 108.800 0.244 0.000 2.498 9 G HA2 0.563 4.523 3.960 -0.000 0.000 0.312 9 G HA3 0.563 4.523 3.960 -0.000 0.000 0.312 9 G C -1.529 173.511 174.900 0.234 0.000 1.230 9 G CA -0.963 44.192 45.100 0.091 0.000 0.968 9 G HN 0.845 nan 8.290 nan 0.000 0.481 10 T N -0.994 113.651 114.554 0.152 0.000 2.942 10 T HA 0.390 4.740 4.350 -0.000 0.000 0.327 10 T C 0.113 174.864 174.700 0.086 0.000 1.360 10 T CA -0.297 61.896 62.100 0.155 0.000 1.055 10 T CB 2.125 71.136 68.868 0.238 0.000 1.261 10 T HN 0.513 nan 8.240 nan 0.000 0.485 11 Q N 1.162 121.001 119.800 0.065 0.000 2.581 11 Q HA 0.251 4.591 4.340 -0.000 0.000 0.222 11 Q C 1.730 177.757 176.000 0.044 0.000 0.904 11 Q CA 1.848 57.676 55.803 0.042 0.000 0.923 11 Q CB 0.184 28.937 28.738 0.025 0.000 1.117 11 Q HN 0.756 nan 8.270 nan 0.000 0.618 12 T N -3.200 111.381 114.554 0.046 0.000 3.134 12 T HA 0.490 4.840 4.350 -0.000 0.000 0.260 12 T C 1.109 175.837 174.700 0.047 0.000 1.027 12 T CA 0.263 62.388 62.100 0.041 0.000 0.913 12 T CB 0.628 69.518 68.868 0.036 0.000 1.046 12 T HN 0.497 nan 8.240 nan 0.000 0.553 13 G N 1.970 110.808 108.800 0.062 0.000 2.195 13 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.246 13 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.246 13 G C 0.925 175.855 174.900 0.049 0.000 0.984 13 G CA 0.408 45.545 45.100 0.062 0.000 0.633 13 G HN 0.538 nan 8.290 nan 0.000 0.525 14 K N -0.092 120.338 120.400 0.051 0.000 2.103 14 K HA 0.040 4.360 4.320 -0.000 0.000 0.204 14 K C 2.564 179.197 176.600 0.055 0.000 1.052 14 K CA 1.557 57.870 56.287 0.042 0.000 0.945 14 K CB -0.246 32.281 32.500 0.044 0.000 0.722 14 K HN 0.376 nan 8.250 nan 0.000 0.443 15 T N 1.213 115.820 114.554 0.088 0.000 2.788 15 T HA -0.177 4.173 4.350 -0.000 0.000 0.268 15 T C 1.748 176.489 174.700 0.069 0.000 1.044 15 T CA 1.323 63.512 62.100 0.149 0.000 1.139 15 T CB -0.093 68.876 68.868 0.170 0.000 0.867 15 T HN 0.369 nan 8.240 nan 0.000 0.454 16 E N 0.895 121.078 120.200 -0.028 0.000 2.072 16 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 16 E C 2.266 178.738 176.600 -0.213 0.000 0.985 16 E CA 1.146 57.360 56.400 -0.310 0.000 0.801 16 E CB -0.052 29.602 29.700 -0.077 0.000 0.750 16 E HN 0.357 nan 8.360 nan 0.000 0.452 17 S N 0.017 115.666 115.700 -0.085 0.000 2.368 17 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 17 S C 2.031 176.579 174.600 -0.086 0.000 1.030 17 S CA 1.142 59.301 58.200 -0.070 0.000 0.999 17 S CB -0.202 62.980 63.200 -0.030 0.000 0.844 17 S HN 0.152 nan 8.310 nan 0.000 0.459 18 V N 2.154 122.027 119.914 -0.068 0.000 2.287 18 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 18 V C 2.683 178.637 176.094 -0.232 0.000 1.053 18 V CA 1.711 63.938 62.300 -0.120 0.000 1.027 18 V CB -1.296 30.495 31.823 -0.053 0.000 0.646 18 V HN 0.544 nan 8.190 nan 0.000 0.447 19 A N -0.185 122.518 122.820 -0.194 0.000 1.903 19 A HA -0.330 3.990 4.320 -0.000 0.000 0.219 19 A C 2.136 179.609 177.584 -0.185 0.000 1.191 19 A CA 2.392 54.302 52.037 -0.211 0.000 0.638 19 A CB -0.575 18.235 19.000 -0.316 0.000 0.823 19 A HN 0.682 nan 8.150 nan 0.000 0.451 20 E N -0.442 119.654 120.200 -0.174 0.000 2.072 20 E HA -0.130 4.220 4.350 -0.000 0.000 0.191 20 E C 1.921 178.476 176.600 -0.075 0.000 0.985 20 E CA 1.187 57.522 56.400 -0.109 0.000 0.801 20 E CB -0.336 29.308 29.700 -0.093 0.000 0.750 20 E HN 0.730 nan 8.360 nan 0.000 0.452 21 I N 1.105 121.621 120.570 -0.090 0.000 2.208 21 I HA -0.298 3.872 4.170 -0.000 0.000 0.245 21 I C 2.390 178.475 176.117 -0.054 0.000 1.097 21 I CA 1.162 62.420 61.300 -0.070 0.000 1.363 21 I CB -0.326 37.625 38.000 -0.081 0.000 1.051 21 I HN 0.103 nan 8.210 nan 0.000 0.413 22 I N 0.116 120.633 120.570 -0.088 0.000 2.179 22 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 22 I C 2.850 179.069 176.117 0.169 0.000 1.088 22 I CA 1.144 62.442 61.300 -0.003 0.000 1.357 22 I CB -0.511 37.429 38.000 -0.099 0.000 1.051 22 I HN 0.237 nan 8.210 nan 0.000 0.409 23 R N 1.212 121.766 120.500 0.089 0.000 2.094 23 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 23 R C 1.775 178.150 176.300 0.125 0.000 1.137 23 R CA 2.417 58.574 56.100 0.094 0.000 0.943 23 R CB -0.667 29.633 30.300 -0.001 0.000 0.850 23 R HN 0.340 nan 8.270 nan 0.000 0.433 24 D N 0.242 120.677 120.400 0.059 0.000 2.117 24 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 24 D C 1.834 178.168 176.300 0.058 0.000 0.987 24 D CA 1.097 55.124 54.000 0.045 0.000 0.829 24 D CB -0.294 40.511 40.800 0.008 0.000 0.961 24 D HN 0.262 nan 8.370 nan 0.000 0.460 25 E N 0.060 120.285 120.200 0.041 0.000 2.118 25 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 25 E C 1.699 178.262 176.600 -0.063 0.000 0.992 25 E CA 0.680 57.060 56.400 -0.033 0.000 0.804 25 E CB -0.522 29.121 29.700 -0.094 0.000 0.741 25 E HN 0.259 nan 8.360 nan 0.000 0.458 26 F N -0.378 119.555 119.950 -0.028 0.000 2.346 26 F HA -0.089 4.439 4.527 0.001 0.000 0.301 26 F C 2.128 177.918 175.800 -0.018 0.000 1.070 26 F CA 1.326 59.312 58.000 -0.024 0.000 1.407 26 F CB -0.482 38.508 39.000 -0.016 0.000 1.072 26 F HN 0.281 nan 8.300 nan 0.000 0.543 27 G N -0.430 108.437 108.800 0.111 0.000 4.825 27 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.224 27 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.224 27 G C 0.535 175.479 174.900 0.073 0.000 1.356 27 G CA 0.346 45.483 45.100 0.061 0.000 0.966 27 G HN 0.315 nan 8.290 nan 0.000 0.690 28 N N 2.398 121.153 118.700 0.091 0.000 2.508 28 N HA 0.331 5.071 4.740 -0.000 0.000 0.264 28 N C -0.585 174.966 175.510 0.070 0.000 1.216 28 N CA 0.113 53.206 53.050 0.072 0.000 0.943 28 N CB 0.898 39.428 38.487 0.071 0.000 1.113 28 N HN 0.419 nan 8.380 nan 0.000 0.447 29 D N 1.395 121.818 120.400 0.037 0.000 2.551 29 D HA 0.080 4.719 4.640 -0.000 0.000 0.223 29 D C 0.732 177.031 176.300 -0.002 0.000 1.144 29 D CA -0.268 53.742 54.000 0.017 0.000 1.025 29 D CB -0.263 40.542 40.800 0.010 0.000 1.085 29 D HN 0.346 nan 8.370 nan 0.000 0.506 30 V N 0.791 120.687 119.914 -0.030 0.000 3.432 30 V HA 0.338 4.458 4.120 -0.000 0.000 0.298 30 V C 0.184 176.190 176.094 -0.146 0.000 1.464 30 V CA -0.271 61.988 62.300 -0.068 0.000 1.046 30 V CB 0.295 32.080 31.823 -0.064 0.000 0.887 30 V HN 0.064 nan 8.190 nan 0.000 0.441 31 V N 1.086 120.899 119.914 -0.167 0.000 2.459 31 V HA 0.563 4.683 4.120 -0.000 0.000 0.295 31 V C 0.175 176.189 176.094 -0.133 0.000 1.029 31 V CA 0.012 62.186 62.300 -0.209 0.000 0.874 31 V CB 1.531 33.200 31.823 -0.258 0.000 0.985 31 V HN 0.420 nan 8.190 nan 0.000 0.438 32 T N 6.012 120.472 114.554 -0.156 0.000 2.771 32 T HA 0.557 4.907 4.350 -0.000 0.000 0.281 32 T C -0.500 173.998 174.700 -0.337 0.000 0.982 32 T CA -0.394 61.580 62.100 -0.210 0.000 0.978 32 T CB 1.049 69.839 68.868 -0.130 0.000 0.930 32 T HN 0.189 nan 8.240 nan 0.000 0.447 33 L N 4.381 125.421 121.223 -0.305 0.000 2.326 33 L HA 0.389 4.729 4.340 -0.000 0.000 0.278 33 L C 0.315 176.913 176.870 -0.453 0.000 1.092 33 L CA -0.185 54.533 54.840 -0.203 0.000 0.810 33 L CB 0.343 42.403 42.059 0.001 0.000 1.153 33 L HN 0.622 nan 8.230 nan 0.000 0.439 34 H N 1.704 120.632 119.070 -0.237 0.000 2.744 34 H HA 0.196 4.752 4.556 0.000 0.000 0.339 34 H C -1.036 173.979 175.328 -0.521 0.000 1.004 34 H CA -0.768 55.027 56.048 -0.422 0.000 1.257 34 H CB 2.234 31.446 29.762 -0.917 0.000 1.552 34 H HN 0.466 nan 8.280 nan 0.000 0.522 35 D N 3.419 123.541 120.400 -0.463 0.000 2.316 35 D HA 0.004 4.643 4.640 -0.000 0.000 0.245 35 D C 1.447 177.484 176.300 -0.439 0.000 1.171 35 D CA -0.322 53.213 54.000 -0.775 0.000 0.856 35 D CB 1.489 41.996 40.800 -0.489 0.000 1.090 35 D HN 0.391 nan 8.370 nan 0.000 0.476 36 V N 2.374 121.983 119.914 -0.508 0.000 3.026 36 V HA -0.164 3.956 4.120 -0.000 0.000 0.265 36 V C 1.836 177.738 176.094 -0.319 0.000 1.121 36 V CA 1.780 63.805 62.300 -0.457 0.000 1.142 36 V CB -1.058 30.215 31.823 -0.915 0.000 0.730 36 V HN 0.543 nan 8.190 nan 0.000 0.503 37 S N 0.178 115.725 115.700 -0.254 0.000 2.474 37 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 37 S C 1.776 176.307 174.600 -0.115 0.000 0.997 37 S CA 1.370 59.480 58.200 -0.152 0.000 0.949 37 S CB -0.356 62.778 63.200 -0.110 0.000 0.766 37 S HN 0.807 nan 8.310 nan 0.000 0.517 38 Q N 0.168 119.892 119.800 -0.126 0.000 2.369 38 Q HA 0.484 4.824 4.340 -0.000 0.000 0.254 38 Q C 0.825 176.791 176.000 -0.056 0.000 0.858 38 Q CA 0.290 56.046 55.803 -0.078 0.000 0.961 38 Q CB 0.441 29.138 28.738 -0.069 0.000 1.119 38 Q HN 0.600 nan 8.270 nan 0.000 0.538 39 A N 1.577 124.355 122.820 -0.071 0.000 2.313 39 A HA 0.268 4.588 4.320 -0.000 0.000 0.261 39 A C -0.212 177.352 177.584 -0.033 0.000 1.090 39 A CA -0.182 51.844 52.037 -0.018 0.000 0.807 39 A CB 0.470 19.484 19.000 0.022 0.000 1.055 39 A HN 0.089 nan 8.150 nan 0.000 0.492 40 E N -0.213 119.982 120.200 -0.008 0.000 2.244 40 E HA 0.302 4.652 4.350 -0.000 0.000 0.266 40 E C 0.606 177.182 176.600 -0.039 0.000 0.914 40 E CA -0.792 55.591 56.400 -0.028 0.000 0.794 40 E CB 1.915 31.603 29.700 -0.020 0.000 1.210 40 E HN 0.345 nan 8.360 nan 0.000 0.414 41 V N 2.236 122.115 119.914 -0.059 0.000 2.407 41 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 41 V C 2.097 178.126 176.094 -0.108 0.000 1.055 41 V CA 2.836 65.087 62.300 -0.082 0.000 1.049 41 V CB -0.549 31.241 31.823 -0.054 0.000 0.662 41 V HN 0.955 nan 8.190 nan 0.000 0.455 42 T N -3.397 111.107 114.554 -0.082 0.000 3.072 42 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 42 T C 1.412 176.067 174.700 -0.076 0.000 1.127 42 T CA 1.093 63.137 62.100 -0.092 0.000 1.107 42 T CB -0.545 68.281 68.868 -0.070 0.000 0.910 42 T HN 0.521 nan 8.240 nan 0.000 0.513 43 D N 1.739 122.120 120.400 -0.031 0.000 2.218 43 D HA 0.001 4.641 4.640 -0.000 0.000 0.204 43 D C 1.932 178.307 176.300 0.126 0.000 0.976 43 D CA 0.661 54.699 54.000 0.062 0.000 0.853 43 D CB -0.268 40.597 40.800 0.108 0.000 0.939 43 D HN 0.433 nan 8.370 nan 0.000 0.481 44 L N 0.470 121.605 121.223 -0.148 0.000 2.191 44 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 44 L C 1.723 178.506 176.870 -0.145 0.000 1.103 44 L CA 0.859 55.542 54.840 -0.262 0.000 0.769 44 L CB -0.538 41.239 42.059 -0.470 0.000 0.908 44 L HN -0.010 nan 8.230 nan 0.000 0.438 45 N N -0.106 118.487 118.700 -0.178 0.000 2.453 45 N HA -0.159 4.580 4.740 -0.000 0.000 0.183 45 N C 0.902 176.306 175.510 -0.176 0.000 1.041 45 N CA 0.815 53.750 53.050 -0.193 0.000 0.900 45 N CB -0.016 38.364 38.487 -0.177 0.000 0.961 45 N HN 0.346 nan 8.380 nan 0.000 0.443 46 D N -0.558 119.724 120.400 -0.197 0.000 2.348 46 D HA -0.053 4.587 4.640 -0.000 0.000 0.216 46 D C -0.410 175.506 176.300 -0.641 0.000 0.970 46 D CA 0.954 54.686 54.000 -0.446 0.000 0.889 46 D CB 0.075 40.527 40.800 -0.580 0.000 0.912 46 D HN 0.330 nan 8.370 nan 0.000 0.524 47 Y N -0.129 120.136 120.300 -0.057 0.000 2.446 47 Y HA 0.240 4.790 4.550 0.000 0.000 0.345 47 Y C 1.239 177.028 175.900 -0.186 0.000 0.984 47 Y CA -1.003 57.050 58.100 -0.077 0.000 1.058 47 Y CB 1.817 40.288 38.460 0.020 0.000 1.220 47 Y HN -0.371 nan 8.280 nan 0.000 0.455 48 Q N 1.234 120.920 119.800 -0.191 0.000 2.269 48 Q HA 0.058 4.398 4.340 -0.000 0.000 0.201 48 Q C -1.189 174.404 176.000 -0.678 0.000 0.946 48 Q CA 1.404 56.911 55.803 -0.493 0.000 0.877 48 Q CB 0.154 28.434 28.738 -0.763 0.000 0.963 48 Q HN 0.616 nan 8.270 nan 0.000 0.472 49 Y N 0.044 120.243 120.300 -0.168 0.000 2.341 49 Y HA 0.558 5.109 4.550 0.002 0.000 0.338 49 Y C -0.757 174.949 175.900 -0.324 0.000 0.965 49 Y CA -1.008 56.774 58.100 -0.530 0.000 1.108 49 Y CB 1.280 38.992 38.460 -1.247 0.000 1.180 49 Y HN -0.113 nan 8.280 nan 0.000 0.458 50 L N 4.803 125.993 121.223 -0.054 0.000 2.362 50 L HA 0.655 4.995 4.340 -0.000 0.000 0.271 50 L C -0.846 176.100 176.870 0.126 0.000 1.002 50 L CA -0.790 54.085 54.840 0.058 0.000 0.818 50 L CB 2.309 44.426 42.059 0.097 0.000 1.298 50 L HN 0.554 nan 8.230 nan 0.000 0.420 51 I N 3.907 124.595 120.570 0.196 0.000 2.436 51 I HA 0.379 4.549 4.170 -0.000 0.000 0.289 51 I C -0.719 175.583 176.117 0.309 0.000 1.010 51 I CA -0.609 60.863 61.300 0.287 0.000 1.098 51 I CB 2.090 40.335 38.000 0.408 0.000 1.266 51 I HN 0.293 nan 8.210 nan 0.000 0.434 52 I N 5.241 125.877 120.570 0.111 0.000 2.330 52 I HA 0.407 4.577 4.170 -0.000 0.000 0.289 52 I C 0.582 176.610 176.117 -0.149 0.000 1.001 52 I CA -0.249 61.081 61.300 0.049 0.000 1.193 52 I CB 1.123 38.964 38.000 -0.264 0.000 1.345 52 I HN 0.611 nan 8.210 nan 0.000 0.461 53 G N 4.924 113.611 108.800 -0.189 0.000 2.417 53 G HA2 0.523 4.482 3.960 -0.000 0.000 0.320 53 G HA3 0.523 4.482 3.960 -0.000 0.000 0.320 53 G C -1.230 173.484 174.900 -0.311 0.000 1.204 53 G CA -0.333 44.173 45.100 -0.990 0.000 0.923 53 G HN 0.662 nan 8.290 nan 0.000 0.466 54 C N 5.428 124.473 119.300 -0.425 0.000 2.832 54 C HA 0.687 5.147 4.460 -0.000 0.000 0.383 54 C C -2.535 172.335 174.990 -0.199 0.000 1.046 54 C CA -1.353 57.549 59.018 -0.192 0.000 1.242 54 C CB 1.909 29.418 27.740 -0.385 0.000 1.693 54 C HN 0.634 nan 8.230 nan 0.000 0.497 55 P HA 0.335 nan 4.420 nan 0.000 0.276 55 P C -0.648 176.571 177.300 -0.136 0.000 1.252 55 P CA 0.186 63.218 63.100 -0.115 0.000 0.802 55 P CB 0.832 32.504 31.700 -0.046 0.000 1.035 56 T N 1.407 115.859 114.554 -0.170 0.000 2.799 56 T HA 0.313 4.663 4.350 -0.000 0.000 0.286 56 T C 0.006 174.595 174.700 -0.185 0.000 0.973 56 T CA -0.273 61.718 62.100 -0.181 0.000 1.035 56 T CB 0.645 69.393 68.868 -0.201 0.000 0.932 56 T HN 0.341 nan 8.240 nan 0.000 0.469 57 E N 1.862 121.967 120.200 -0.159 0.000 2.263 57 E HA 0.343 4.693 4.350 -0.000 0.000 0.264 57 E C -0.071 176.436 176.600 -0.154 0.000 0.923 57 E CA -1.037 55.271 56.400 -0.153 0.000 0.802 57 E CB 0.973 30.621 29.700 -0.086 0.000 1.228 57 E HN 0.524 nan 8.360 nan 0.000 0.417 58 N N 1.394 120.007 118.700 -0.144 0.000 2.693 58 N HA -0.231 4.508 4.740 -0.000 0.000 0.249 58 N C -0.563 174.905 175.510 -0.070 0.000 1.119 58 N CA 1.298 54.299 53.050 -0.081 0.000 0.717 58 N CB -1.346 37.113 38.487 -0.048 0.000 1.071 58 N HN 0.678 nan 8.380 nan 0.000 0.555 59 I N -2.304 118.188 120.570 -0.130 0.000 7.084 59 I HA -0.261 3.909 4.170 -0.000 0.000 0.126 59 I C 1.108 177.210 176.117 -0.026 0.000 1.834 59 I CA 0.878 62.159 61.300 -0.030 0.000 2.040 59 I CB -1.752 36.305 38.000 0.094 0.000 3.591 59 I HN 0.502 nan 8.210 nan 0.000 0.170 60 G N 1.899 110.662 108.800 -0.061 0.000 2.141 60 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.231 60 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.231 60 G C 0.021 174.870 174.900 -0.085 0.000 0.984 60 G CA 0.249 45.316 45.100 -0.054 0.000 0.660 60 G HN 0.587 nan 8.290 nan 0.000 0.525 61 E N -0.150 119.989 120.200 -0.102 0.000 2.222 61 E HA 0.619 4.969 4.350 -0.000 0.000 0.267 61 E C 0.943 177.462 176.600 -0.136 0.000 0.963 61 E CA -0.885 55.448 56.400 -0.112 0.000 0.837 61 E CB 1.282 30.932 29.700 -0.084 0.000 1.183 61 E HN 0.301 nan 8.360 nan 0.000 0.403 62 L N 1.496 122.624 121.223 -0.159 0.000 2.467 62 L HA 0.009 4.349 4.340 -0.000 0.000 0.270 62 L C 1.186 178.020 176.870 -0.059 0.000 1.205 62 L CA -0.059 54.693 54.840 -0.147 0.000 0.828 62 L CB 0.120 42.066 42.059 -0.188 0.000 1.101 62 L HN 0.325 nan 8.230 nan 0.000 0.479 63 Q N 1.573 121.371 119.800 -0.003 0.000 2.361 63 Q HA -0.049 4.291 4.340 -0.000 0.000 0.276 63 Q C 1.163 177.206 176.000 0.072 0.000 1.022 63 Q CA 0.602 56.432 55.803 0.045 0.000 0.898 63 Q CB 1.275 30.072 28.738 0.099 0.000 1.246 63 Q HN 0.851 nan 8.270 nan 0.000 0.410 64 S N 3.490 119.211 115.700 0.036 0.000 2.365 64 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 64 S C 0.987 175.609 174.600 0.037 0.000 1.039 64 S CA 1.845 60.062 58.200 0.027 0.000 1.033 64 S CB -0.131 63.075 63.200 0.010 0.000 0.887 64 S HN 0.747 nan 8.310 nan 0.000 0.447 65 D N 0.193 120.605 120.400 0.020 0.000 2.117 65 D HA -0.057 4.583 4.640 -0.000 0.000 0.198 65 D C 1.572 177.855 176.300 -0.029 0.000 0.982 65 D CA 0.998 54.973 54.000 -0.041 0.000 0.828 65 D CB -0.433 40.296 40.800 -0.118 0.000 0.967 65 D HN 0.624 nan 8.370 nan 0.000 0.464 66 W N 1.427 122.719 121.300 -0.013 0.000 2.402 66 W HA -0.141 4.518 4.660 -0.001 0.000 0.286 66 W C 2.482 179.013 176.519 0.020 0.000 1.221 66 W CA 0.539 57.887 57.345 0.006 0.000 1.257 66 W CB 0.107 29.554 29.460 -0.021 0.000 1.120 66 W HN -0.039 nan 8.180 nan 0.000 0.551 67 E N 0.034 120.373 120.200 0.232 0.000 2.070 67 E HA -0.197 4.153 4.350 -0.000 0.000 0.197 67 E C 2.334 179.041 176.600 0.179 0.000 1.004 67 E CA 2.216 58.692 56.400 0.128 0.000 0.805 67 E CB -0.928 28.798 29.700 0.045 0.000 0.744 67 E HN 0.169 nan 8.360 nan 0.000 0.451 68 G N 0.204 109.077 108.800 0.121 0.000 2.421 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.216 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.216 68 G C 1.481 176.445 174.900 0.106 0.000 1.171 68 G CA 0.870 46.021 45.100 0.084 0.000 0.775 68 G HN 0.337 nan 8.290 nan 0.000 0.543 69 L N -0.652 120.637 121.223 0.110 0.000 2.156 69 L HA 0.124 4.464 4.340 -0.000 0.000 0.208 69 L C 2.429 179.458 176.870 0.264 0.000 1.095 69 L CA 1.184 56.086 54.840 0.104 0.000 0.770 69 L CB -0.681 41.317 42.059 -0.102 0.000 0.914 69 L HN 0.375 nan 8.230 nan 0.000 0.439 70 Y N -0.072 120.370 120.300 0.237 0.000 2.181 70 Y HA -0.252 4.298 4.550 -0.000 0.000 0.288 70 Y C 2.730 178.698 175.900 0.114 0.000 1.146 70 Y CA 1.748 59.970 58.100 0.205 0.000 1.164 70 Y CB -0.394 38.166 38.460 0.166 0.000 0.982 70 Y HN 0.395 nan 8.280 nan 0.000 0.515 71 S N -0.670 115.159 115.700 0.216 0.000 2.507 71 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 71 S C 1.252 175.862 174.600 0.017 0.000 0.988 71 S CA 1.297 59.550 58.200 0.089 0.000 0.944 71 S CB -0.420 62.855 63.200 0.125 0.000 0.762 71 S HN 0.697 nan 8.310 nan 0.000 0.526 72 E N 0.294 120.512 120.200 0.031 0.000 2.481 72 E HA 0.298 4.648 4.350 -0.000 0.000 0.198 72 E C 1.026 177.629 176.600 0.005 0.000 1.027 72 E CA -0.113 56.293 56.400 0.011 0.000 0.900 72 E CB 0.121 29.829 29.700 0.013 0.000 0.993 72 E HN 0.517 nan 8.360 nan 0.000 0.482 73 L N 0.920 122.141 121.223 -0.002 0.000 2.599 73 L HA 0.005 4.344 4.340 -0.000 0.000 0.230 73 L C 1.247 178.131 176.870 0.022 0.000 1.141 73 L CA 0.322 55.189 54.840 0.045 0.000 0.877 73 L CB 0.007 42.095 42.059 0.049 0.000 1.009 73 L HN 0.054 nan 8.230 nan 0.000 0.447 74 D N 0.708 121.085 120.400 -0.037 0.000 2.312 74 D HA -0.145 4.495 4.640 -0.000 0.000 0.211 74 D C 1.426 177.725 176.300 -0.002 0.000 0.964 74 D CA 1.159 55.140 54.000 -0.032 0.000 0.877 74 D CB 0.196 40.966 40.800 -0.051 0.000 0.924 74 D HN 0.551 nan 8.370 nan 0.000 0.515 75 D N 0.339 120.736 120.400 -0.005 0.000 2.324 75 D HA -0.077 4.563 4.640 -0.000 0.000 0.212 75 D C 1.202 177.483 176.300 -0.031 0.000 0.984 75 D CA -0.082 53.908 54.000 -0.017 0.000 0.885 75 D CB -0.417 40.365 40.800 -0.030 0.000 0.996 75 D HN -0.023 nan 8.370 nan 0.000 0.505 76 V N 1.733 121.624 119.914 -0.039 0.000 2.655 76 V HA 0.085 4.205 4.120 -0.000 0.000 0.300 76 V C -0.674 175.320 176.094 -0.166 0.000 1.044 76 V CA -0.145 62.056 62.300 -0.165 0.000 1.095 76 V CB 0.757 32.413 31.823 -0.277 0.000 0.952 76 V HN 0.043 nan 8.190 nan 0.000 0.485 77 D N 5.330 125.587 120.400 -0.239 0.000 2.380 77 D HA 0.253 4.893 4.640 -0.000 0.000 0.230 77 D C 0.123 176.276 176.300 -0.244 0.000 1.154 77 D CA 0.008 53.921 54.000 -0.145 0.000 0.859 77 D CB 0.426 41.162 40.800 -0.107 0.000 1.045 77 D HN 0.496 nan 8.370 nan 0.000 0.495 78 F N 1.677 121.608 119.950 -0.032 0.000 2.727 78 F HA 0.238 4.765 4.527 -0.001 0.000 0.302 78 F C 0.683 176.471 175.800 -0.019 0.000 1.097 78 F CA -0.595 57.388 58.000 -0.028 0.000 1.330 78 F CB -0.275 38.717 39.000 -0.014 0.000 1.084 78 F HN 0.190 nan 8.300 nan 0.000 0.578 79 N N 0.440 119.212 118.700 0.120 0.000 2.357 79 N HA 0.271 5.011 4.740 -0.000 0.000 0.257 79 N C 1.285 176.826 175.510 0.053 0.000 1.250 79 N CA 1.437 54.535 53.050 0.080 0.000 0.862 79 N CB 0.307 38.821 38.487 0.045 0.000 1.066 79 N HN 0.344 nan 8.380 nan 0.000 0.468 80 G N 0.802 109.638 108.800 0.060 0.000 2.220 80 G HA2 -0.364 3.595 3.960 -0.000 0.000 0.269 80 G HA3 -0.364 3.595 3.960 -0.000 0.000 0.269 80 G C 0.083 175.006 174.900 0.038 0.000 0.977 80 G CA 0.356 45.482 45.100 0.044 0.000 0.634 80 G HN 0.550 nan 8.290 nan 0.000 0.539 81 K N -0.035 120.399 120.400 0.056 0.000 2.168 81 K HA 0.611 4.931 4.320 -0.000 0.000 0.258 81 K C 0.400 177.065 176.600 0.108 0.000 1.010 81 K CA -0.206 56.105 56.287 0.041 0.000 0.929 81 K CB 0.780 33.339 32.500 0.097 0.000 0.998 81 K HN 0.218 nan 8.250 nan 0.000 0.479 82 L N 1.985 123.285 121.223 0.129 0.000 2.329 82 L HA 0.500 4.840 4.340 -0.000 0.000 0.279 82 L C -0.769 176.277 176.870 0.292 0.000 1.014 82 L CA -1.134 53.873 54.840 0.279 0.000 0.814 82 L CB 1.755 44.123 42.059 0.516 0.000 1.257 82 L HN 0.276 nan 8.230 nan 0.000 0.424 83 V N 1.638 121.696 119.914 0.240 0.000 2.638 83 V HA 0.763 4.883 4.120 -0.000 0.000 0.306 83 V C -0.171 175.946 176.094 0.038 0.000 1.052 83 V CA -0.555 61.801 62.300 0.093 0.000 0.885 83 V CB 1.749 33.533 31.823 -0.064 0.000 0.999 83 V HN 0.879 nan 8.190 nan 0.000 0.424 84 A N 3.708 126.532 122.820 0.007 0.000 2.356 84 A HA 0.966 5.286 4.320 -0.000 0.000 0.323 84 A C -1.702 175.820 177.584 -0.103 0.000 1.119 84 A CA -0.519 51.577 52.037 0.098 0.000 0.790 84 A CB 1.321 20.404 19.000 0.138 0.000 1.273 84 A HN 0.737 nan 8.150 nan 0.000 0.452 85 Y N 0.078 120.629 120.300 0.417 0.000 2.425 85 Y HA 0.607 5.157 4.550 -0.000 0.000 0.344 85 Y C -0.437 175.583 175.900 0.199 0.000 0.969 85 Y CA -0.694 57.533 58.100 0.211 0.000 1.052 85 Y CB 1.950 40.402 38.460 -0.013 0.000 1.215 85 Y HN 0.719 nan 8.280 nan 0.000 0.451 86 F N -0.236 119.742 119.950 0.047 0.000 2.588 86 F HA 1.029 5.559 4.527 0.004 0.000 0.310 86 F C -0.493 175.183 175.800 -0.208 0.000 1.082 86 F CA -1.338 56.489 58.000 -0.289 0.000 0.929 86 F CB 1.791 40.535 39.000 -0.426 0.000 1.254 86 F HN 0.595 nan 8.300 nan 0.000 0.455 87 G N 0.346 108.996 108.800 -0.249 0.000 2.659 87 G HA2 0.578 4.538 3.960 -0.000 0.000 0.296 87 G HA3 0.578 4.538 3.960 -0.000 0.000 0.296 87 G C -1.507 173.285 174.900 -0.181 0.000 1.369 87 G CA -0.754 44.169 45.100 -0.296 0.000 0.937 87 G HN 0.987 nan 8.290 nan 0.000 0.485 88 T N -1.731 112.753 114.554 -0.116 0.000 2.902 88 T HA 0.857 5.207 4.350 -0.000 0.000 0.283 88 T C 0.332 174.975 174.700 -0.095 0.000 1.009 88 T CA -0.074 61.991 62.100 -0.058 0.000 1.051 88 T CB 1.981 70.864 68.868 0.024 0.000 0.999 88 T HN 1.647 nan 8.240 nan 0.000 0.474 89 G N 0.514 109.315 108.800 0.003 0.000 2.559 89 G HA2 0.491 4.451 3.960 -0.000 0.000 0.291 89 G HA3 0.491 4.451 3.960 -0.000 0.000 0.291 89 G C -2.115 173.000 174.900 0.359 0.000 1.424 89 G CA -0.752 44.402 45.100 0.091 0.000 0.786 89 G HN 0.768 nan 8.290 nan 0.000 0.485 90 D N -0.044 120.607 120.400 0.419 0.000 2.420 90 D HA 0.190 4.830 4.640 -0.000 0.000 0.255 90 D C 1.390 177.849 176.300 0.265 0.000 1.185 90 D CA -0.549 53.653 54.000 0.336 0.000 0.904 90 D CB 1.354 42.379 40.800 0.375 0.000 1.102 90 D HN 0.498 nan 8.370 nan 0.000 0.534 91 Q N 2.777 122.500 119.800 -0.128 0.000 2.364 91 Q HA -0.047 4.293 4.340 -0.000 0.000 0.207 91 Q C 0.993 176.920 176.000 -0.121 0.000 0.970 91 Q CA 0.849 56.370 55.803 -0.470 0.000 0.888 91 Q CB 0.264 28.401 28.738 -1.002 0.000 0.951 91 Q HN 0.529 nan 8.270 nan 0.000 0.469 92 I N 0.804 121.342 120.570 -0.053 0.000 2.494 92 I HA 0.024 4.194 4.170 -0.000 0.000 0.250 92 I C 2.333 178.396 176.117 -0.091 0.000 1.112 92 I CA 0.807 62.078 61.300 -0.048 0.000 1.438 92 I CB -0.349 37.629 38.000 -0.036 0.000 1.111 92 I HN 0.315 nan 8.210 nan 0.000 0.431 93 G N 0.257 108.980 108.800 -0.127 0.000 2.448 93 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.218 93 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.218 93 G C 0.421 174.836 174.900 -0.808 0.000 1.135 93 G CA 0.610 45.419 45.100 -0.484 0.000 0.784 93 G HN 0.418 nan 8.290 nan 0.000 0.543 94 Y N -0.827 119.512 120.300 0.064 0.000 2.558 94 Y HA 0.540 5.090 4.550 -0.001 0.000 0.316 94 Y C 1.405 177.383 175.900 0.129 0.000 0.967 94 Y CA -0.719 57.435 58.100 0.091 0.000 1.126 94 Y CB 0.362 38.883 38.460 0.101 0.000 1.155 94 Y HN 0.106 nan 8.280 nan 0.000 0.628 95 A N -0.475 122.433 122.820 0.147 0.000 2.024 95 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 95 A C 1.487 179.215 177.584 0.241 0.000 1.164 95 A CA 2.060 54.199 52.037 0.170 0.000 0.643 95 A CB -0.112 18.935 19.000 0.079 0.000 0.806 95 A HN 0.444 nan 8.150 nan 0.000 0.451 96 D N -1.062 119.459 120.400 0.203 0.000 2.349 96 D HA 0.065 4.705 4.640 -0.000 0.000 0.214 96 D C -0.053 176.374 176.300 0.212 0.000 1.063 96 D CA 0.425 54.538 54.000 0.189 0.000 0.847 96 D CB -0.034 40.838 40.800 0.121 0.000 0.933 96 D HN 0.547 nan 8.370 nan 0.000 0.513 97 N N -0.310 118.541 118.700 0.251 0.000 2.387 97 N HA 0.073 4.813 4.740 -0.000 0.000 0.259 97 N C -0.759 174.864 175.510 0.189 0.000 1.369 97 N CA -0.403 52.757 53.050 0.183 0.000 0.867 97 N CB 0.628 39.197 38.487 0.137 0.000 1.341 97 N HN -0.084 nan 8.380 nan 0.000 0.495 98 F N 2.745 122.747 119.950 0.088 0.000 2.506 98 F HA 0.122 4.648 4.527 -0.001 0.000 0.371 98 F C 0.786 176.464 175.800 -0.204 0.000 1.078 98 F CA 0.100 58.080 58.000 -0.034 0.000 1.195 98 F CB 0.337 39.321 39.000 -0.027 0.000 1.099 98 F HN 0.187 nan 8.300 nan 0.000 0.548 99 Q N 3.191 122.583 119.800 -0.681 0.000 2.494 99 Q HA -0.298 4.042 4.340 -0.000 0.000 0.266 99 Q C 0.867 176.613 176.000 -0.422 0.000 1.053 99 Q CA 1.153 56.509 55.803 -0.746 0.000 1.029 99 Q CB -1.834 26.162 28.738 -1.237 0.000 1.423 99 Q HN 0.772 nan 8.270 nan 0.000 0.516 100 D N 0.205 120.457 120.400 -0.246 0.000 2.133 100 D HA -0.135 4.505 4.640 -0.000 0.000 0.195 100 D C 1.787 177.960 176.300 -0.211 0.000 0.997 100 D CA 1.793 55.694 54.000 -0.165 0.000 0.840 100 D CB -0.105 40.633 40.800 -0.103 0.000 0.947 100 D HN 0.553 nan 8.370 nan 0.000 0.452 101 A N 1.046 123.720 122.820 -0.244 0.000 1.908 101 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 101 A C 2.347 179.745 177.584 -0.310 0.000 1.181 101 A CA 1.734 53.610 52.037 -0.268 0.000 0.627 101 A CB -0.940 17.906 19.000 -0.256 0.000 0.818 101 A HN 0.465 nan 8.150 nan 0.000 0.445 102 I N -2.396 117.977 120.570 -0.327 0.000 2.394 102 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 102 I C 2.191 178.079 176.117 -0.381 0.000 1.136 102 I CA 1.421 62.522 61.300 -0.331 0.000 1.425 102 I CB -0.975 36.856 38.000 -0.282 0.000 1.079 102 I HN 0.148 nan 8.210 nan 0.000 0.425 103 G N 2.010 110.633 108.800 -0.295 0.000 2.422 103 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.218 103 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.218 103 G C 1.673 176.446 174.900 -0.211 0.000 1.146 103 G CA 1.007 45.965 45.100 -0.237 0.000 0.769 103 G HN 0.471 nan 8.290 nan 0.000 0.547 104 I N 0.250 120.698 120.570 -0.203 0.000 2.202 104 I HA -0.100 4.070 4.170 -0.000 0.000 0.242 104 I C 2.708 178.756 176.117 -0.114 0.000 1.091 104 I CA 0.618 61.822 61.300 -0.161 0.000 1.368 104 I CB -0.206 37.655 38.000 -0.232 0.000 1.058 104 I HN 0.111 nan 8.210 nan 0.000 0.410 105 L N 0.254 121.353 121.223 -0.208 0.000 2.042 105 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 105 L C 2.721 179.505 176.870 -0.143 0.000 1.076 105 L CA 1.369 56.119 54.840 -0.151 0.000 0.749 105 L CB -0.644 41.220 42.059 -0.326 0.000 0.893 105 L HN 0.339 nan 8.230 nan 0.000 0.432 106 E N 0.532 120.495 120.200 -0.394 0.000 2.106 106 E HA -0.265 4.085 4.350 -0.000 0.000 0.192 106 E C 1.951 178.415 176.600 -0.227 0.000 0.984 106 E CA 1.204 57.275 56.400 -0.548 0.000 0.806 106 E CB 0.119 29.196 29.700 -1.037 0.000 0.750 106 E HN 0.485 nan 8.360 nan 0.000 0.458 107 E N 0.353 120.458 120.200 -0.158 0.000 2.085 107 E HA -0.242 4.107 4.350 -0.000 0.000 0.194 107 E C 2.042 178.612 176.600 -0.050 0.000 0.994 107 E CA 1.625 57.982 56.400 -0.072 0.000 0.801 107 E CB 0.042 29.721 29.700 -0.037 0.000 0.743 107 E HN -0.038 nan 8.360 nan 0.000 0.453 108 K N 0.505 120.885 120.400 -0.033 0.000 2.044 108 K HA -0.036 4.284 4.320 -0.000 0.000 0.204 108 K C 1.859 178.371 176.600 -0.147 0.000 1.049 108 K CA 1.144 57.388 56.287 -0.071 0.000 0.945 108 K CB -0.176 32.279 32.500 -0.076 0.000 0.724 108 K HN 0.131 nan 8.250 nan 0.000 0.440 109 I N 0.985 121.433 120.570 -0.204 0.000 2.353 109 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 109 I C 2.154 178.098 176.117 -0.289 0.000 1.119 109 I CA 1.232 62.267 61.300 -0.441 0.000 1.417 109 I CB -0.336 37.339 38.000 -0.541 0.000 1.078 109 I HN 0.293 nan 8.210 nan 0.000 0.421 110 S N 0.547 116.170 115.700 -0.129 0.000 2.382 110 S HA -0.325 4.145 4.470 -0.000 0.000 0.228 110 S C 1.992 176.575 174.600 -0.030 0.000 1.027 110 S CA 1.444 59.615 58.200 -0.048 0.000 0.991 110 S CB -0.709 62.485 63.200 -0.010 0.000 0.823 110 S HN 0.568 nan 8.310 nan 0.000 0.469 111 Q N 0.939 120.714 119.800 -0.040 0.000 2.234 111 Q HA -0.080 4.260 4.340 -0.000 0.000 0.206 111 Q C 1.817 177.817 176.000 -0.000 0.000 0.980 111 Q CA 0.970 56.763 55.803 -0.018 0.000 0.869 111 Q CB -0.048 28.675 28.738 -0.026 0.000 0.912 111 Q HN 0.397 nan 8.270 nan 0.000 0.436 112 R N -1.222 119.275 120.500 -0.005 0.000 2.317 112 R HA 0.099 4.439 4.340 -0.000 0.000 0.208 112 R C 0.917 177.295 176.300 0.129 0.000 0.914 112 R CA 0.810 56.958 56.100 0.080 0.000 1.060 112 R CB 0.883 31.287 30.300 0.175 0.000 1.015 112 R HN 0.531 nan 8.270 nan 0.000 0.498 113 G N -0.372 108.474 108.800 0.077 0.000 2.231 113 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.206 113 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.206 113 G C 0.447 175.416 174.900 0.115 0.000 0.996 113 G CA -0.285 44.876 45.100 0.102 0.000 0.645 113 G HN 0.477 nan 8.290 nan 0.000 0.498 114 G N 0.754 109.609 108.800 0.090 0.000 2.360 114 G HA2 0.474 4.434 3.960 -0.000 0.000 0.279 114 G HA3 0.474 4.434 3.960 -0.000 0.000 0.279 114 G C -0.015 174.929 174.900 0.073 0.000 1.189 114 G CA 0.173 45.322 45.100 0.083 0.000 0.941 114 G HN 0.423 nan 8.290 nan 0.000 0.445 115 K N 2.620 123.089 120.400 0.114 0.000 2.312 115 K HA 0.210 4.530 4.320 -0.000 0.000 0.287 115 K C 0.191 176.882 176.600 0.150 0.000 1.062 115 K CA -0.315 56.049 56.287 0.129 0.000 0.934 115 K CB 0.412 32.993 32.500 0.135 0.000 1.027 115 K HN 0.394 nan 8.250 nan 0.000 0.478 116 T N 3.420 118.059 114.554 0.142 0.000 2.870 116 T HA 0.188 4.538 4.350 -0.000 0.000 0.300 116 T C -0.178 174.521 174.700 -0.002 0.000 0.989 116 T CA -0.571 61.592 62.100 0.105 0.000 1.139 116 T CB 0.542 69.409 68.868 -0.000 0.000 0.920 116 T HN 0.461 nan 8.240 nan 0.000 0.537 117 V N -0.058 119.854 119.914 -0.004 0.000 3.040 117 V HA 0.971 5.091 4.120 -0.000 0.000 0.312 117 V C 0.613 176.664 176.094 -0.072 0.000 1.115 117 V CA -0.402 61.868 62.300 -0.050 0.000 0.998 117 V CB 1.260 33.066 31.823 -0.028 0.000 1.042 117 V HN 1.117 nan 8.190 nan 0.000 0.433 118 G N 0.576 109.368 108.800 -0.014 0.000 2.165 118 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.226 118 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.226 118 G C -0.338 174.863 174.900 0.501 0.000 1.035 118 G CA 0.173 45.387 45.100 0.190 0.000 0.744 118 G HN 1.235 nan 8.290 nan 0.000 0.501 119 Y N -0.904 119.633 120.300 0.394 0.000 2.788 119 Y HA 0.359 4.909 4.550 -0.000 0.000 0.341 119 Y C 1.026 177.227 175.900 0.501 0.000 1.258 119 Y CA 0.429 58.757 58.100 0.380 0.000 1.503 119 Y CB 0.504 39.096 38.460 0.221 0.000 1.325 119 Y HN 0.347 nan 8.280 nan 0.000 0.614 120 W N 3.144 124.670 121.300 0.376 0.000 2.839 120 W HA 0.354 5.012 4.660 -0.003 0.000 0.334 120 W C -0.648 176.005 176.519 0.223 0.000 1.064 120 W CA -1.095 56.424 57.345 0.290 0.000 1.236 120 W CB 2.070 31.657 29.460 0.212 0.000 1.405 120 W HN 0.509 nan 8.180 nan 0.000 0.478 121 S N 1.813 117.271 115.700 -0.404 0.000 2.560 121 S HA -0.025 4.445 4.470 -0.000 0.000 0.284 121 S C 1.375 175.896 174.600 -0.131 0.000 1.327 121 S CA 1.002 59.032 58.200 -0.284 0.000 1.055 121 S CB 1.048 64.045 63.200 -0.338 0.000 0.868 121 S HN 0.518 nan 8.310 nan 0.000 0.506 122 T N 0.862 115.342 114.554 -0.123 0.000 3.129 122 T HA 0.144 4.494 4.350 -0.000 0.000 0.251 122 T C -0.056 174.861 174.700 0.363 0.000 1.117 122 T CA -0.314 61.764 62.100 -0.038 0.000 1.034 122 T CB -0.367 68.347 68.868 -0.255 0.000 0.968 122 T HN 0.521 nan 8.240 nan 0.000 0.526 123 D N 1.940 122.454 120.400 0.190 0.000 2.424 123 D HA 0.414 5.054 4.640 -0.000 0.000 0.244 123 D C 1.466 177.860 176.300 0.156 0.000 1.134 123 D CA 1.257 55.340 54.000 0.139 0.000 0.881 123 D CB 0.563 41.370 40.800 0.012 0.000 1.191 123 D HN 0.411 nan 8.370 nan 0.000 0.445 124 G N 1.415 110.272 108.800 0.095 0.000 2.143 124 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.249 124 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.249 124 G C -0.341 174.476 174.900 -0.137 0.000 0.981 124 G CA -0.049 45.026 45.100 -0.042 0.000 0.665 124 G HN 0.445 nan 8.290 nan 0.000 0.528 125 Y N 0.436 120.878 120.300 0.237 0.000 2.429 125 Y HA 0.565 5.115 4.550 0.001 0.000 0.342 125 Y C -0.222 175.860 175.900 0.302 0.000 1.004 125 Y CA -1.153 57.114 58.100 0.279 0.000 1.075 125 Y CB 1.741 40.471 38.460 0.450 0.000 1.214 125 Y HN 0.015 nan 8.280 nan 0.000 0.455 126 D N 4.612 125.213 120.400 0.334 0.000 2.472 126 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 126 D C -1.041 175.407 176.300 0.246 0.000 1.088 126 D CA 0.094 54.219 54.000 0.208 0.000 0.882 126 D CB 0.752 41.598 40.800 0.077 0.000 1.037 126 D HN 0.378 nan 8.370 nan 0.000 0.520 127 F N -0.643 119.329 119.950 0.038 0.000 2.662 127 F HA 0.402 4.929 4.527 0.000 0.000 0.312 127 F C 0.286 176.132 175.800 0.075 0.000 1.113 127 F CA -1.141 56.880 58.000 0.035 0.000 0.951 127 F CB 1.227 40.282 39.000 0.092 0.000 1.344 127 F HN 0.005 nan 8.300 nan 0.000 0.462 128 N N -0.590 118.092 118.700 -0.030 0.000 2.428 128 N HA 0.023 4.763 4.740 -0.000 0.000 0.181 128 N C -0.905 174.570 175.510 -0.058 0.000 1.028 128 N CA 0.587 53.564 53.050 -0.121 0.000 0.877 128 N CB 0.287 38.769 38.487 -0.009 0.000 1.064 128 N HN 0.726 nan 8.380 nan 0.000 0.434 129 D N -0.779 119.762 120.400 0.235 0.000 2.583 129 D HA 0.385 5.025 4.640 -0.000 0.000 0.248 129 D C -1.907 174.690 176.300 0.495 0.000 1.209 129 D CA -0.252 53.925 54.000 0.295 0.000 0.848 129 D CB 2.281 43.175 40.800 0.157 0.000 1.431 129 D HN 0.034 nan 8.370 nan 0.000 0.436 130 S N 0.575 116.509 115.700 0.391 0.000 2.570 130 S HA 0.225 4.695 4.470 -0.000 0.000 0.286 130 S C -0.119 174.581 174.600 0.167 0.000 1.143 130 S CA -0.602 57.770 58.200 0.286 0.000 0.921 130 S CB 1.071 64.490 63.200 0.365 0.000 1.108 130 S HN 0.396 nan 8.310 nan 0.000 0.456 131 K N 2.296 122.736 120.400 0.065 0.000 2.504 131 K HA 0.076 4.396 4.320 -0.000 0.000 0.195 131 K C 1.528 178.130 176.600 0.004 0.000 1.036 131 K CA 0.912 57.212 56.287 0.021 0.000 0.984 131 K CB -0.066 32.416 32.500 -0.029 0.000 0.788 131 K HN 0.587 nan 8.250 nan 0.000 0.488 132 A N 0.755 123.586 122.820 0.018 0.000 2.251 132 A HA 0.072 4.392 4.320 -0.000 0.000 0.209 132 A C 0.336 178.035 177.584 0.192 0.000 1.187 132 A CA -0.014 52.043 52.037 0.034 0.000 0.823 132 A CB 0.004 18.954 19.000 -0.083 0.000 0.846 132 A HN 0.044 nan 8.150 nan 0.000 0.486 133 L N 0.538 121.869 121.223 0.179 0.000 2.380 133 L HA 0.333 4.673 4.340 -0.000 0.000 0.273 133 L C 0.718 177.635 176.870 0.079 0.000 1.138 133 L CA 0.498 55.419 54.840 0.135 0.000 0.832 133 L CB 0.559 42.702 42.059 0.140 0.000 1.124 133 L HN 0.160 nan 8.230 nan 0.000 0.454 134 R N 3.549 124.075 120.500 0.044 0.000 2.635 134 R HA 0.252 4.592 4.340 -0.000 0.000 0.393 134 R C -0.921 175.347 176.300 -0.053 0.000 1.070 134 R CA -0.477 55.633 56.100 0.017 0.000 1.118 134 R CB -0.147 30.202 30.300 0.081 0.000 1.341 134 R HN 0.715 nan 8.270 nan 0.000 0.628 135 N N 0.545 119.219 118.700 -0.044 0.000 2.682 135 N HA -0.141 4.599 4.740 -0.000 0.000 0.269 135 N C 0.697 176.160 175.510 -0.078 0.000 1.193 135 N CA 1.120 54.134 53.050 -0.060 0.000 0.660 135 N CB -1.384 37.062 38.487 -0.069 0.000 0.905 135 N HN 0.621 nan 8.380 nan 0.000 0.558 136 G N -0.523 108.231 108.800 -0.076 0.000 2.184 136 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 136 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 136 G C 0.027 174.848 174.900 -0.133 0.000 0.975 136 G CA 1.201 46.246 45.100 -0.091 0.000 0.642 136 G HN 0.685 nan 8.290 nan 0.000 0.536 137 K N -1.086 119.229 120.400 -0.142 0.000 2.512 137 K HA 0.663 4.983 4.320 -0.000 0.000 0.263 137 K C -0.962 175.572 176.600 -0.110 0.000 0.966 137 K CA -1.000 55.219 56.287 -0.113 0.000 0.851 137 K CB 1.401 33.906 32.500 0.008 0.000 1.395 137 K HN -0.029 nan 8.250 nan 0.000 0.440 138 F N 0.725 120.756 119.950 0.134 0.000 2.377 138 F HA 0.076 4.603 4.527 -0.001 0.000 0.328 138 F C 1.762 177.689 175.800 0.212 0.000 1.094 138 F CA -0.838 57.209 58.000 0.079 0.000 1.093 138 F CB 0.972 39.947 39.000 -0.042 0.000 1.214 138 F HN 0.349 nan 8.300 nan 0.000 0.518 139 V N -0.359 119.756 119.914 0.334 0.000 2.828 139 V HA 0.214 4.334 4.120 -0.000 0.000 0.260 139 V C 0.700 176.879 176.094 0.141 0.000 1.101 139 V CA 1.545 63.959 62.300 0.191 0.000 1.123 139 V CB -1.468 30.298 31.823 -0.096 0.000 0.704 139 V HN 0.877 nan 8.190 nan 0.000 0.493 140 G N -0.894 108.029 108.800 0.205 0.000 2.554 140 G HA2 0.480 4.440 3.960 -0.000 0.000 0.306 140 G HA3 0.480 4.440 3.960 -0.000 0.000 0.306 140 G C -1.665 173.152 174.900 -0.139 0.000 1.320 140 G CA -0.489 44.727 45.100 0.192 0.000 0.800 140 G HN 0.268 nan 8.290 nan 0.000 0.481 141 L N 1.472 122.213 121.223 -0.803 0.000 2.418 141 L HA 0.649 4.989 4.340 -0.000 0.000 0.274 141 L C 0.798 177.192 176.870 -0.794 0.000 1.135 141 L CA -0.165 53.884 54.840 -1.318 0.000 0.870 141 L CB 0.392 41.072 42.059 -2.299 0.000 1.154 141 L HN 0.873 nan 8.230 nan 0.000 0.462 142 A N 7.297 129.720 122.820 -0.660 0.000 2.279 142 A HA 0.583 4.903 4.320 -0.000 0.000 0.306 142 A C -0.545 176.924 177.584 -0.192 0.000 1.300 142 A CA -0.512 51.161 52.037 -0.607 0.000 0.925 142 A CB -0.258 18.057 19.000 -1.142 0.000 1.152 142 A HN 0.743 nan 8.150 nan 0.000 0.544 143 L N 1.999 123.120 121.223 -0.170 0.000 2.334 143 L HA 0.542 4.882 4.340 -0.000 0.000 0.275 143 L C -0.349 176.586 176.870 0.109 0.000 1.036 143 L CA -0.724 54.115 54.840 -0.001 0.000 0.807 143 L CB 1.706 43.734 42.059 -0.050 0.000 1.231 143 L HN 0.616 nan 8.230 nan 0.000 0.438 144 D N 1.241 121.743 120.400 0.172 0.000 2.402 144 D HA 0.142 4.781 4.640 -0.000 0.000 0.252 144 D C 0.146 176.512 176.300 0.110 0.000 1.294 144 D CA -0.241 53.875 54.000 0.193 0.000 0.948 144 D CB 1.380 42.343 40.800 0.273 0.000 1.202 144 D HN 0.453 nan 8.370 nan 0.000 0.561 145 E N 1.752 122.003 120.200 0.084 0.000 2.447 145 E HA -0.009 4.341 4.350 -0.000 0.000 0.195 145 E C 0.578 177.212 176.600 0.056 0.000 1.028 145 E CA 0.241 56.675 56.400 0.056 0.000 0.876 145 E CB 0.689 30.415 29.700 0.044 0.000 0.885 145 E HN 0.562 nan 8.360 nan 0.000 0.500 146 D N 1.003 121.447 120.400 0.074 0.000 2.103 146 D HA -0.060 4.580 4.640 -0.000 0.000 0.199 146 D C 1.327 177.659 176.300 0.053 0.000 0.978 146 D CA 0.877 54.919 54.000 0.069 0.000 0.829 146 D CB 0.174 41.031 40.800 0.095 0.000 0.981 146 D HN 0.157 nan 8.370 nan 0.000 0.464 147 N N -0.046 118.687 118.700 0.056 0.000 2.460 147 N HA 0.029 4.769 4.740 -0.000 0.000 0.193 147 N C 0.396 175.922 175.510 0.026 0.000 1.080 147 N CA 0.227 53.297 53.050 0.034 0.000 0.869 147 N CB 0.667 39.168 38.487 0.024 0.000 1.201 147 N HN 0.180 nan 8.380 nan 0.000 0.457 148 Q N 0.251 120.074 119.800 0.038 0.000 2.318 148 Q HA 0.286 4.626 4.340 -0.000 0.000 0.371 148 Q C 0.423 176.439 176.000 0.026 0.000 0.896 148 Q CA -0.134 55.683 55.803 0.023 0.000 1.134 148 Q CB 1.089 29.836 28.738 0.014 0.000 1.329 148 Q HN -0.011 nan 8.270 nan 0.000 0.413 149 S N 1.835 117.550 115.700 0.024 0.000 2.400 149 S HA -0.159 4.311 4.470 -0.000 0.000 0.232 149 S C 1.587 176.192 174.600 0.009 0.000 1.025 149 S CA 2.008 60.219 58.200 0.018 0.000 0.993 149 S CB 0.108 63.319 63.200 0.017 0.000 0.808 149 S HN 0.680 nan 8.310 nan 0.000 0.478 150 D N 0.658 121.062 120.400 0.007 0.000 2.348 150 D HA -0.058 4.582 4.640 -0.000 0.000 0.216 150 D C 1.597 177.900 176.300 0.005 0.000 0.970 150 D CA 0.468 54.470 54.000 0.004 0.000 0.889 150 D CB -0.319 40.483 40.800 0.003 0.000 0.912 150 D HN 0.463 nan 8.370 nan 0.000 0.524 151 L N 0.038 121.264 121.223 0.006 0.000 2.554 151 L HA 0.068 4.408 4.340 -0.000 0.000 0.225 151 L C 2.174 179.052 176.870 0.014 0.000 1.104 151 L CA 0.249 55.095 54.840 0.011 0.000 0.866 151 L CB -0.120 41.939 42.059 0.000 0.000 1.047 151 L HN -0.071 nan 8.230 nan 0.000 0.468 152 T N -0.260 114.295 114.554 0.001 0.000 2.684 152 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 152 T C 1.369 176.049 174.700 -0.033 0.000 1.036 152 T CA 1.735 63.821 62.100 -0.023 0.000 1.148 152 T CB -0.155 68.697 68.868 -0.027 0.000 0.863 152 T HN 0.291 nan 8.240 nan 0.000 0.436 153 D N 0.758 121.146 120.400 -0.019 0.000 2.104 153 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 153 D C 2.015 178.311 176.300 -0.005 0.000 0.994 153 D CA 1.188 55.176 54.000 -0.020 0.000 0.830 153 D CB -0.546 40.247 40.800 -0.012 0.000 0.959 153 D HN 0.359 nan 8.370 nan 0.000 0.452 154 D N 0.198 120.609 120.400 0.018 0.000 2.117 154 D HA -0.081 4.559 4.640 -0.000 0.000 0.198 154 D C 2.016 178.371 176.300 0.091 0.000 0.982 154 D CA 0.792 54.822 54.000 0.050 0.000 0.828 154 D CB 0.184 41.020 40.800 0.060 0.000 0.967 154 D HN 0.016 nan 8.370 nan 0.000 0.464 155 R N 0.013 120.561 120.500 0.081 0.000 2.091 155 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 155 R C 2.567 178.815 176.300 -0.087 0.000 1.136 155 R CA 1.107 57.243 56.100 0.060 0.000 0.959 155 R CB -0.487 29.801 30.300 -0.019 0.000 0.856 155 R HN 0.351 nan 8.270 nan 0.000 0.437 156 I N 1.045 121.562 120.570 -0.089 0.000 2.226 156 I HA -0.294 3.876 4.170 -0.000 0.000 0.245 156 I C 2.723 178.835 176.117 -0.007 0.000 1.100 156 I CA 1.258 62.522 61.300 -0.061 0.000 1.374 156 I CB -0.277 37.670 38.000 -0.089 0.000 1.057 156 I HN 0.181 nan 8.210 nan 0.000 0.413 157 K N 0.905 121.303 120.400 -0.004 0.000 2.009 157 K HA -0.201 4.119 4.320 -0.000 0.000 0.210 157 K C 2.238 178.854 176.600 0.027 0.000 1.049 157 K CA 2.161 58.443 56.287 -0.008 0.000 0.929 157 K CB -0.037 32.468 32.500 0.009 0.000 0.714 157 K HN 0.159 nan 8.250 nan 0.000 0.440 158 S N 0.043 115.818 115.700 0.124 0.000 2.355 158 S HA -0.155 4.315 4.470 -0.000 0.000 0.222 158 S C 1.362 176.124 174.600 0.269 0.000 1.031 158 S CA 1.239 59.571 58.200 0.220 0.000 0.993 158 S CB -0.464 62.972 63.200 0.392 0.000 0.859 158 S HN 0.529 nan 8.310 nan 0.000 0.453 159 W N 2.395 123.705 121.300 0.017 0.000 2.381 159 W HA -0.084 4.574 4.660 -0.004 0.000 0.301 159 W C 2.040 178.477 176.519 -0.136 0.000 1.205 159 W CA 0.668 57.983 57.345 -0.051 0.000 1.285 159 W CB -0.698 28.556 29.460 -0.343 0.000 1.133 159 W HN 0.004 nan 8.180 nan 0.000 0.521 160 V N 1.185 120.996 119.914 -0.171 0.000 2.343 160 V HA -0.298 3.822 4.120 -0.000 0.000 0.247 160 V C 2.521 178.308 176.094 -0.511 0.000 1.051 160 V CA 2.078 64.042 62.300 -0.560 0.000 1.036 160 V CB -1.732 29.689 31.823 -0.670 0.000 0.654 160 V HN 0.271 nan 8.190 nan 0.000 0.451 161 A N -0.296 122.360 122.820 -0.273 0.000 1.892 161 A HA -0.371 3.949 4.320 -0.000 0.000 0.218 161 A C 2.284 179.760 177.584 -0.180 0.000 1.188 161 A CA 2.497 54.423 52.037 -0.184 0.000 0.631 161 A CB -0.654 18.299 19.000 -0.078 0.000 0.822 161 A HN 0.651 nan 8.150 nan 0.000 0.447 162 Q N -0.341 119.367 119.800 -0.153 0.000 2.061 162 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 162 Q C 2.017 177.826 176.000 -0.318 0.000 0.984 162 Q CA 1.795 57.505 55.803 -0.154 0.000 0.846 162 Q CB -0.290 28.434 28.738 -0.023 0.000 0.902 162 Q HN 0.670 nan 8.270 nan 0.000 0.421 163 L N 0.285 121.185 121.223 -0.537 0.000 2.093 163 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 163 L C 2.587 179.126 176.870 -0.550 0.000 1.085 163 L CA 1.323 55.702 54.840 -0.767 0.000 0.755 163 L CB -0.370 41.177 42.059 -0.853 0.000 0.904 163 L HN 0.206 nan 8.230 nan 0.000 0.435 164 K N -0.232 119.983 120.400 -0.308 0.000 2.063 164 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 164 K C 2.302 178.843 176.600 -0.098 0.000 1.048 164 K CA 1.672 57.902 56.287 -0.094 0.000 0.928 164 K CB -0.084 32.355 32.500 -0.101 0.000 0.713 164 K HN 0.174 nan 8.250 nan 0.000 0.442 165 S N 1.068 116.686 115.700 -0.136 0.000 2.356 165 S HA -0.125 4.345 4.470 -0.000 0.000 0.223 165 S C 1.645 176.195 174.600 -0.084 0.000 1.032 165 S CA 1.160 59.309 58.200 -0.085 0.000 1.005 165 S CB -0.151 63.006 63.200 -0.072 0.000 0.867 165 S HN 0.307 nan 8.310 nan 0.000 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