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 1k41_1_A DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVEDP FGQPPIHGRE DATA SEQUENCE QIAAFSRQGX XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.012 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.498 38.487 0.019 0.000 1.341 3 L N -1.854 119.368 121.223 -0.003 0.000 3.899 3 L HA -0.045 4.296 4.340 0.002 0.000 0.053 3 L C -1.648 175.215 176.870 -0.013 0.000 4.232 3 L CA 1.685 56.519 54.840 -0.010 0.000 0.723 3 L CB -3.442 38.606 42.059 -0.019 0.000 3.465 3 L HN 1.150 nan 8.230 nan 0.000 0.962 4 P HA 0.375 nan 4.420 nan 0.000 0.261 4 P C 0.254 177.518 177.300 -0.061 0.000 1.173 4 P CA 1.183 64.240 63.100 -0.072 0.000 0.760 4 P CB -0.065 31.531 31.700 -0.173 0.000 0.783 5 T N -0.639 113.883 114.554 -0.053 0.000 2.828 5 T HA 0.377 4.728 4.350 0.002 0.000 0.290 5 T C 1.573 176.255 174.700 -0.029 0.000 1.019 5 T CA -0.106 61.984 62.100 -0.015 0.000 1.031 5 T CB 0.770 69.632 68.868 -0.011 0.000 1.001 5 T HN 0.371 nan 8.240 nan 0.000 0.531 6 A N 0.713 123.553 122.820 0.033 0.000 1.917 6 A HA -0.180 4.141 4.320 0.002 0.000 0.219 6 A C 2.445 180.000 177.584 -0.049 0.000 1.182 6 A CA 2.021 54.051 52.037 -0.011 0.000 0.633 6 A CB -1.200 17.803 19.000 0.004 0.000 0.819 6 A HN 0.944 nan 8.150 nan 0.000 0.448 7 Q N -1.075 118.708 119.800 -0.028 0.000 2.224 7 Q HA -0.171 4.170 4.340 0.002 0.000 0.203 7 Q C 1.975 177.934 176.000 -0.069 0.000 0.970 7 Q CA 1.520 57.300 55.803 -0.039 0.000 0.865 7 Q CB -0.064 28.662 28.738 -0.020 0.000 0.922 7 Q HN 0.812 nan 8.270 nan 0.000 0.445 8 E N -0.631 119.512 120.200 -0.094 0.000 2.051 8 E HA -0.124 4.227 4.350 0.002 0.000 0.189 8 E C 2.030 178.489 176.600 -0.235 0.000 0.979 8 E CA 0.827 57.146 56.400 -0.136 0.000 0.803 8 E CB 0.137 29.758 29.700 -0.133 0.000 0.761 8 E HN 0.062 nan 8.360 nan 0.000 0.451 9 V N 1.655 121.386 119.914 -0.306 0.000 2.250 9 V HA -0.387 3.734 4.120 0.002 0.000 0.250 9 V C 2.278 178.212 176.094 -0.267 0.000 1.060 9 V CA 2.191 64.212 62.300 -0.465 0.000 1.030 9 V CB -0.548 31.091 31.823 -0.306 0.000 0.643 9 V HN 0.336 nan 8.190 nan 0.000 0.445 10 Q N -0.474 119.240 119.800 -0.142 0.000 2.152 10 Q HA -0.189 4.152 4.340 0.002 0.000 0.206 10 Q C 2.312 178.277 176.000 -0.059 0.000 0.985 10 Q CA 1.746 57.506 55.803 -0.071 0.000 0.863 10 Q CB -0.589 28.121 28.738 -0.048 0.000 0.904 10 Q HN 0.763 nan 8.270 nan 0.000 0.422 11 G N 1.074 109.825 108.800 -0.081 0.000 2.453 11 G HA2 -0.224 3.737 3.960 0.002 0.000 0.215 11 G HA3 -0.224 3.737 3.960 0.002 0.000 0.215 11 G C 1.403 176.280 174.900 -0.038 0.000 1.201 11 G CA 0.832 45.900 45.100 -0.053 0.000 0.784 11 G HN 0.181 nan 8.290 nan 0.000 0.545 12 L N 0.208 121.378 121.223 -0.089 0.000 1.971 12 L HA -0.168 4.173 4.340 0.002 0.000 0.215 12 L C 3.160 180.093 176.870 0.105 0.000 1.072 12 L CA 1.744 56.578 54.840 -0.009 0.000 0.758 12 L CB -0.610 41.354 42.059 -0.157 0.000 0.889 12 L HN 0.188 nan 8.230 nan 0.000 0.433 13 M N -0.228 119.423 119.600 0.085 0.000 2.149 13 M HA -0.210 4.271 4.480 0.002 0.000 0.261 13 M C 2.583 178.942 176.300 0.099 0.000 1.064 13 M CA 1.863 57.239 55.300 0.126 0.000 1.102 13 M CB -0.857 31.798 32.600 0.092 0.000 1.369 13 M HN 0.402 nan 8.290 nan 0.000 0.408 14 A N 0.533 123.387 122.820 0.058 0.000 1.877 14 A HA -0.174 4.147 4.320 0.002 0.000 0.216 14 A C 2.290 179.908 177.584 0.057 0.000 1.186 14 A CA 1.687 53.752 52.037 0.047 0.000 0.620 14 A CB -0.751 18.264 19.000 0.024 0.000 0.822 14 A HN 0.413 nan 8.150 nan 0.000 0.443 15 R N -2.038 118.499 120.500 0.062 0.000 2.083 15 R HA -0.195 4.146 4.340 0.002 0.000 0.237 15 R C 2.121 178.465 176.300 0.073 0.000 1.137 15 R CA 1.912 58.044 56.100 0.053 0.000 0.951 15 R CB -0.553 29.777 30.300 0.050 0.000 0.851 15 R HN 0.720 nan 8.270 nan 0.000 0.434 16 Y N 0.708 120.998 120.300 -0.018 0.000 2.193 16 Y HA -0.248 4.303 4.550 0.002 0.000 0.285 16 Y C 1.921 177.767 175.900 -0.090 0.000 1.166 16 Y CA 1.465 59.540 58.100 -0.042 0.000 1.181 16 Y CB 0.015 38.451 38.460 -0.040 0.000 0.976 16 Y HN 0.054 nan 8.280 nan 0.000 0.520 17 I N 0.331 120.993 120.570 0.153 0.000 2.928 17 I HA -0.151 4.020 4.170 0.002 0.000 0.266 17 I C 2.026 178.098 176.117 -0.075 0.000 1.234 17 I CA 1.155 62.434 61.300 -0.035 0.000 1.483 17 I CB -0.804 37.136 38.000 -0.099 0.000 1.097 17 I HN 0.403 nan 8.210 nan 0.000 0.455 18 E N 0.878 121.054 120.200 -0.041 0.000 2.112 18 E HA -0.098 4.253 4.350 0.002 0.000 0.190 18 E C 2.316 178.872 176.600 -0.073 0.000 0.979 18 E CA 0.707 57.082 56.400 -0.042 0.000 0.814 18 E CB 0.168 29.858 29.700 -0.017 0.000 0.762 18 E HN 0.400 nan 8.360 nan 0.000 0.460 19 L N -0.283 120.873 121.223 -0.112 0.000 2.131 19 L HA -0.078 4.263 4.340 0.002 0.000 0.206 19 L C 2.292 179.060 176.870 -0.169 0.000 1.087 19 L CA 0.348 55.107 54.840 -0.135 0.000 0.767 19 L CB -0.307 41.653 42.059 -0.164 0.000 0.917 19 L HN 0.036 nan 8.230 nan 0.000 0.441 20 V N 0.182 119.955 119.914 -0.236 0.000 2.490 20 V HA -0.286 3.835 4.120 0.002 0.000 0.250 20 V C 2.161 178.178 176.094 -0.129 0.000 1.061 20 V CA 2.046 64.215 62.300 -0.219 0.000 1.064 20 V CB -0.445 31.224 31.823 -0.256 0.000 0.670 20 V HN 0.432 nan 8.190 nan 0.000 0.461 21 D N 0.548 120.887 120.400 -0.101 0.000 2.077 21 D HA -0.131 4.510 4.640 0.002 0.000 0.196 21 D C 1.970 178.237 176.300 -0.056 0.000 0.986 21 D CA 1.742 55.705 54.000 -0.062 0.000 0.829 21 D CB -0.163 40.611 40.800 -0.042 0.000 0.983 21 D HN 0.354 nan 8.370 nan 0.000 0.453 22 V N -2.082 117.798 119.914 -0.057 0.000 3.383 22 V HA 0.205 4.326 4.120 0.002 0.000 0.272 22 V C 1.438 177.498 176.094 -0.056 0.000 1.181 22 V CA 0.781 63.052 62.300 -0.048 0.000 1.171 22 V CB -1.116 30.682 31.823 -0.042 0.000 0.800 22 V HN 0.351 nan 8.190 nan 0.000 0.515 23 G N 0.826 109.583 108.800 -0.073 0.000 2.273 23 G HA2 -0.291 3.670 3.960 0.002 0.000 0.280 23 G HA3 -0.291 3.670 3.960 0.002 0.000 0.280 23 G C 0.021 174.874 174.900 -0.078 0.000 1.047 23 G CA 0.510 45.563 45.100 -0.079 0.000 0.869 23 G HN 0.704 nan 8.290 nan 0.000 0.502 24 D N 0.006 120.355 120.400 -0.085 0.000 2.619 24 D HA 0.319 4.960 4.640 0.002 0.000 0.224 24 D C 1.879 178.131 176.300 -0.079 0.000 1.133 24 D CA -0.696 53.261 54.000 -0.072 0.000 1.017 24 D CB -0.205 40.556 40.800 -0.065 0.000 1.077 24 D HN 0.172 nan 8.370 nan 0.000 0.503 25 I N 1.976 122.500 120.570 -0.077 0.000 2.236 25 I HA -0.320 3.851 4.170 0.002 0.000 0.249 25 I C 2.044 178.135 176.117 -0.043 0.000 1.102 25 I CA 1.394 62.650 61.300 -0.073 0.000 1.365 25 I CB -0.128 37.827 38.000 -0.074 0.000 1.051 25 I HN 0.342 nan 8.210 nan 0.000 0.420 26 E N 0.455 120.634 120.200 -0.034 0.000 2.031 26 E HA -0.204 4.147 4.350 0.002 0.000 0.193 26 E C 2.356 178.954 176.600 -0.003 0.000 0.994 26 E CA 1.481 57.872 56.400 -0.016 0.000 0.800 26 E CB -0.504 29.186 29.700 -0.017 0.000 0.752 26 E HN 0.535 nan 8.360 nan 0.000 0.447 27 A N 0.960 123.771 122.820 -0.016 0.000 1.902 27 A HA -0.160 4.161 4.320 0.002 0.000 0.217 27 A C 2.256 179.843 177.584 0.005 0.000 1.181 27 A CA 1.209 53.241 52.037 -0.009 0.000 0.623 27 A CB -0.686 18.298 19.000 -0.026 0.000 0.818 27 A HN 0.141 nan 8.150 nan 0.000 0.443 28 I N -0.259 120.295 120.570 -0.026 0.000 2.091 28 I HA -0.261 3.910 4.170 0.002 0.000 0.239 28 I C 2.271 178.512 176.117 0.206 0.000 1.061 28 I CA 1.539 62.837 61.300 -0.004 0.000 1.317 28 I CB -0.388 37.559 38.000 -0.089 0.000 1.031 28 I HN 0.141 nan 8.210 nan 0.000 0.401 29 V N -0.153 119.874 119.914 0.188 0.000 2.794 29 V HA -0.298 3.824 4.120 0.002 0.000 0.260 29 V C 2.198 178.411 176.094 0.198 0.000 1.103 29 V CA 1.614 64.048 62.300 0.223 0.000 1.125 29 V CB -0.727 31.140 31.823 0.074 0.000 0.702 29 V HN 0.459 nan 8.190 nan 0.000 0.494 30 Q N -1.327 118.551 119.800 0.130 0.000 2.424 30 Q HA 0.157 4.498 4.340 0.002 0.000 0.204 30 Q C 1.970 178.027 176.000 0.095 0.000 0.933 30 Q CA 0.797 56.656 55.803 0.093 0.000 0.929 30 Q CB 0.010 28.780 28.738 0.054 0.000 1.037 30 Q HN 0.588 nan 8.270 nan 0.000 0.511 31 M N -1.195 118.466 119.600 0.102 0.000 2.476 31 M HA 0.059 4.540 4.480 0.002 0.000 0.262 31 M C -0.299 175.978 176.300 -0.040 0.000 1.111 31 M CA 0.240 55.562 55.300 0.036 0.000 1.127 31 M CB 0.358 32.971 32.600 0.021 0.000 1.376 31 M HN 0.047 nan 8.290 nan 0.000 0.465 32 Y N 0.271 120.597 120.300 0.043 0.000 2.299 32 Y HA 0.339 4.890 4.550 0.002 0.000 0.335 32 Y C 0.683 176.578 175.900 -0.008 0.000 1.287 32 Y CA -0.826 57.275 58.100 0.002 0.000 1.424 32 Y CB 0.455 38.922 38.460 0.012 0.000 1.326 32 Y HN 0.042 nan 8.280 nan 0.000 0.567 33 A N 0.918 123.836 122.820 0.162 0.000 2.279 33 A HA 0.183 4.504 4.320 0.002 0.000 0.303 33 A C 0.811 178.421 177.584 0.043 0.000 1.108 33 A CA -0.355 51.731 52.037 0.081 0.000 0.830 33 A CB 0.180 19.212 19.000 0.053 0.000 1.106 33 A HN 0.850 nan 8.150 nan 0.000 0.493 34 D N 0.656 121.066 120.400 0.017 0.000 2.178 34 D HA -0.174 4.467 4.640 0.002 0.000 0.201 34 D C -0.021 176.216 176.300 -0.105 0.000 0.980 34 D CA 1.571 55.560 54.000 -0.019 0.000 0.842 34 D CB -0.198 40.603 40.800 0.002 0.000 0.948 34 D HN 0.652 nan 8.370 nan 0.000 0.472 35 D N 0.227 120.555 120.400 -0.120 0.000 2.894 35 D HA 0.393 5.035 4.640 0.002 0.000 0.273 35 D C -0.077 176.018 176.300 -0.343 0.000 1.328 35 D CA -0.798 53.015 54.000 -0.311 0.000 0.845 35 D CB 0.011 40.812 40.800 0.001 0.000 1.072 35 D HN 0.179 nan 8.370 nan 0.000 0.484 36 A N 0.365 123.038 122.820 -0.246 0.000 2.304 36 A HA 0.646 4.967 4.320 0.002 0.000 0.271 36 A C 0.585 178.085 177.584 -0.141 0.000 1.091 36 A CA -0.236 51.753 52.037 -0.080 0.000 0.812 36 A CB 0.604 19.677 19.000 0.123 0.000 1.056 36 A HN 0.382 nan 8.150 nan 0.000 0.489 37 T N -1.974 112.584 114.554 0.006 0.000 2.924 37 T HA 0.666 5.017 4.350 0.002 0.000 0.291 37 T C -1.094 173.619 174.700 0.022 0.000 1.045 37 T CA -0.643 61.476 62.100 0.031 0.000 1.015 37 T CB 1.406 70.339 68.868 0.108 0.000 1.103 37 T HN 0.972 nan 8.240 nan 0.000 0.496 38 V N 2.225 122.121 119.914 -0.029 0.000 2.610 38 V HA 0.405 4.526 4.120 0.002 0.000 0.298 38 V C -1.080 174.942 176.094 -0.121 0.000 1.067 38 V CA -0.746 61.518 62.300 -0.059 0.000 0.894 38 V CB 1.931 33.683 31.823 -0.117 0.000 1.015 38 V HN 1.039 nan 8.190 nan 0.000 0.432 39 E N 3.826 123.971 120.200 -0.091 0.000 2.114 39 E HA 0.591 4.942 4.350 0.002 0.000 0.266 39 E C -1.226 175.297 176.600 -0.129 0.000 0.896 39 E CA -0.491 55.820 56.400 -0.148 0.000 0.750 39 E CB 1.874 31.475 29.700 -0.165 0.000 1.121 39 E HN 0.573 nan 8.360 nan 0.000 0.413 40 D N 4.257 124.559 120.400 -0.165 0.000 2.591 40 D HA 0.132 4.774 4.640 0.002 0.000 0.222 40 D C -2.645 173.657 176.300 0.003 0.000 1.360 40 D CA -1.877 52.104 54.000 -0.031 0.000 0.967 40 D CB 1.508 42.330 40.800 0.037 0.000 1.456 40 D HN 0.117 nan 8.370 nan 0.000 0.588 41 P HA 0.159 nan 4.420 nan 0.000 0.267 41 P C 0.221 177.263 177.300 -0.429 0.000 1.205 41 P CA -0.414 62.299 63.100 -0.646 0.000 0.765 41 P CB 0.245 31.177 31.700 -1.281 0.000 0.828 42 F N 2.862 122.512 119.950 -0.500 0.000 2.637 42 F HA 0.194 4.722 4.527 0.002 0.000 0.372 42 F C 1.449 177.042 175.800 -0.346 0.000 1.107 42 F CA 2.188 59.907 58.000 -0.468 0.000 1.325 42 F CB -0.026 38.474 39.000 -0.834 0.000 1.016 42 F HN 0.785 nan 8.300 nan 0.000 0.593 43 G N 2.902 110.787 108.800 -1.525 0.000 3.211 43 G HA2 -0.286 3.675 3.960 0.002 0.000 0.206 43 G HA3 -0.286 3.675 3.960 0.002 0.000 0.206 43 G C 0.149 174.710 174.900 -0.566 0.000 1.418 43 G CA -0.028 44.453 45.100 -1.032 0.000 0.958 43 G HN 0.862 nan 8.290 nan 0.000 0.567 44 Q N 3.353 122.900 119.800 -0.422 0.000 2.427 44 Q HA 0.326 4.667 4.340 0.002 0.000 0.310 44 Q C -1.842 174.008 176.000 -0.250 0.000 1.167 44 Q CA -0.236 55.398 55.803 -0.281 0.000 0.991 44 Q CB 0.091 28.684 28.738 -0.242 0.000 1.287 44 Q HN 0.492 nan 8.270 nan 0.000 0.443 45 P HA 0.082 nan 4.420 nan 0.000 0.265 45 P C -2.522 174.695 177.300 -0.139 0.000 1.193 45 P CA -0.874 62.140 63.100 -0.144 0.000 0.765 45 P CB -0.098 31.540 31.700 -0.104 0.000 0.823 46 P HA 0.300 nan 4.420 nan 0.000 0.282 46 P C -0.353 176.908 177.300 -0.065 0.000 1.249 46 P CA -0.427 62.613 63.100 -0.100 0.000 0.806 46 P CB 0.732 32.391 31.700 -0.068 0.000 0.984 47 I N -0.517 120.006 120.570 -0.078 0.000 2.330 47 I HA 0.511 4.682 4.170 0.002 0.000 0.289 47 I C 0.159 176.277 176.117 0.002 0.000 1.001 47 I CA -0.867 60.409 61.300 -0.040 0.000 1.193 47 I CB 0.759 38.716 38.000 -0.072 0.000 1.345 47 I HN 0.365 nan 8.210 nan 0.000 0.461 48 H N 5.037 124.068 119.070 -0.064 0.000 2.508 48 H HA 0.751 5.309 4.556 0.002 0.000 0.344 48 H C 0.371 175.673 175.328 -0.042 0.000 1.192 48 H CA 0.770 56.789 56.048 -0.048 0.000 1.290 48 H CB 1.683 31.426 29.762 -0.032 0.000 1.571 48 H HN 1.138 nan 8.280 nan 0.000 0.555 49 G N 2.488 110.979 108.800 -0.516 0.000 2.778 49 G HA2 -0.234 3.728 3.960 0.002 0.000 0.686 49 G HA3 -0.234 3.728 3.960 0.002 0.000 0.686 49 G C 0.587 175.396 174.900 -0.153 0.000 1.309 49 G CA -0.012 44.919 45.100 -0.283 0.000 0.904 49 G HN 0.791 nan 8.290 nan 0.000 0.593 50 R N 0.717 121.148 120.500 -0.115 0.000 2.133 50 R HA -0.161 4.180 4.340 0.002 0.000 0.247 50 R C 2.246 178.511 176.300 -0.058 0.000 1.151 50 R CA 1.826 57.878 56.100 -0.080 0.000 0.971 50 R CB -0.153 30.130 30.300 -0.028 0.000 0.866 50 R HN 0.797 nan 8.270 nan 0.000 0.447 51 E N 1.173 121.354 120.200 -0.033 0.000 2.028 51 E HA -0.192 4.159 4.350 0.002 0.000 0.191 51 E C 1.976 178.569 176.600 -0.012 0.000 0.988 51 E CA 1.135 57.526 56.400 -0.016 0.000 0.799 51 E CB 0.109 29.808 29.700 -0.002 0.000 0.755 51 E HN 0.397 nan 8.360 nan 0.000 0.447 52 Q N 0.155 119.950 119.800 -0.008 0.000 2.096 52 Q HA -0.135 4.206 4.340 0.002 0.000 0.204 52 Q C 2.310 178.317 176.000 0.012 0.000 0.982 52 Q CA 1.347 57.155 55.803 0.009 0.000 0.850 52 Q CB -0.088 28.658 28.738 0.013 0.000 0.901 52 Q HN 0.364 nan 8.270 nan 0.000 0.422 53 I N 0.126 120.663 120.570 -0.055 0.000 2.614 53 I HA -0.213 3.958 4.170 0.002 0.000 0.258 53 I C 1.998 178.104 176.117 -0.018 0.000 1.189 53 I CA 0.697 61.938 61.300 -0.098 0.000 1.462 53 I CB -0.098 37.678 38.000 -0.374 0.000 1.092 53 I HN 0.145 nan 8.210 nan 0.000 0.442 54 A N 0.096 122.899 122.820 -0.028 0.000 2.147 54 A HA 0.274 4.595 4.320 0.002 0.000 0.211 54 A C 2.395 179.966 177.584 -0.021 0.000 1.160 54 A CA 0.934 52.955 52.037 -0.027 0.000 0.781 54 A CB -0.268 18.716 19.000 -0.027 0.000 0.842 54 A HN 0.346 nan 8.150 nan 0.000 0.475 55 A N -0.234 122.594 122.820 0.014 0.000 1.855 55 A HA 0.107 4.428 4.320 0.002 0.000 0.213 55 A C 1.968 179.567 177.584 0.024 0.000 1.195 55 A CA 1.389 53.437 52.037 0.017 0.000 0.610 55 A CB -0.809 18.213 19.000 0.037 0.000 0.837 55 A HN 0.832 nan 8.150 nan 0.000 0.444 56 F N 1.573 121.502 119.950 -0.036 0.000 2.095 56 F HA -0.153 4.376 4.527 0.002 0.000 0.298 56 F C 2.270 178.059 175.800 -0.018 0.000 1.104 56 F CA 2.071 60.059 58.000 -0.021 0.000 1.232 56 F CB -0.674 38.315 39.000 -0.018 0.000 0.987 56 F HN 0.155 nan 8.300 nan 0.000 0.475 57 S N 0.326 115.670 115.700 -0.594 0.000 2.383 57 S HA -0.201 4.270 4.470 0.002 0.000 0.229 57 S C 2.035 176.392 174.600 -0.405 0.000 1.030 57 S CA 1.496 59.302 58.200 -0.657 0.000 1.002 57 S CB -0.426 62.651 63.200 -0.204 0.000 0.829 57 S HN 0.424 nan 8.310 nan 0.000 0.467 58 R N 0.705 121.061 120.500 -0.239 0.000 2.093 58 R HA 0.021 4.363 4.340 0.002 0.000 0.224 58 R C 2.481 178.684 176.300 -0.162 0.000 1.101 58 R CA 1.019 57.023 56.100 -0.159 0.000 0.979 58 R CB -0.166 30.079 30.300 -0.092 0.000 0.877 58 R HN 0.262 nan 8.270 nan 0.000 0.441 59 Q N -0.672 119.027 119.800 -0.169 0.000 2.079 59 Q HA 0.023 4.364 4.340 0.002 0.000 0.200 59 Q C 0.349 176.257 176.000 -0.153 0.000 0.974 59 Q CA 1.501 57.232 55.803 -0.120 0.000 0.840 59 Q CB 0.178 28.883 28.738 -0.055 0.000 0.898 59 Q HN 0.331 nan 8.270 nan 0.000 0.430 66 V N 1.609 121.510 119.914 -0.022 0.000 2.383 66 V HA 0.563 4.684 4.120 0.002 0.000 0.275 66 V C 0.357 176.442 176.094 -0.014 0.000 1.036 66 V CA -0.341 61.947 62.300 -0.019 0.000 0.889 66 V CB 1.298 33.100 31.823 -0.035 0.000 0.985 66 V HN 0.399 nan 8.190 nan 0.000 0.459 67 R N 3.605 124.106 120.500 0.002 0.000 2.589 67 R HA 0.921 5.262 4.340 0.002 0.000 0.293 67 R C -0.282 176.038 176.300 0.033 0.000 0.963 67 R CA -0.087 56.018 56.100 0.008 0.000 0.905 67 R CB 1.556 31.863 30.300 0.012 0.000 1.144 67 R HN 1.197 nan 8.270 nan 0.000 0.459 68 A N -0.314 122.521 122.820 0.026 0.000 2.340 68 A HA 0.821 5.142 4.320 0.002 0.000 0.331 68 A C 0.051 177.674 177.584 0.066 0.000 1.140 68 A CA 0.064 52.137 52.037 0.060 0.000 0.801 68 A CB 0.504 19.484 19.000 -0.034 0.000 1.234 68 A HN 2.123 nan 8.150 nan 0.000 0.469 69 C N 1.839 121.225 119.300 0.143 0.000 2.686 69 C HA 0.732 5.193 4.460 0.002 0.000 0.318 69 C C -0.312 174.790 174.990 0.186 0.000 1.160 69 C CA -0.480 58.611 59.018 0.122 0.000 1.396 69 C CB 0.464 28.263 27.740 0.099 0.000 1.924 69 C HN 0.834 nan 8.230 nan 0.000 0.471 70 L N 4.372 125.674 121.223 0.131 0.000 2.295 70 L HA 0.291 4.633 4.340 0.002 0.000 0.288 70 L C 1.588 178.529 176.870 0.118 0.000 1.079 70 L CA 0.230 55.161 54.840 0.152 0.000 0.830 70 L CB 1.376 43.493 42.059 0.097 0.000 1.200 70 L HN 1.003 nan 8.230 nan 0.000 0.438 71 T N -0.643 113.988 114.554 0.127 0.000 3.088 71 T HA 0.176 4.527 4.350 0.002 0.000 0.259 71 T C 0.730 175.465 174.700 0.058 0.000 1.122 71 T CA 0.302 62.448 62.100 0.077 0.000 1.095 71 T CB 0.290 69.195 68.868 0.060 0.000 0.930 71 T HN 0.621 nan 8.240 nan 0.000 0.508 72 G N 1.542 110.381 108.800 0.066 0.000 2.684 72 G HA2 0.594 4.555 3.960 0.002 0.000 0.290 72 G HA3 0.594 4.555 3.960 0.002 0.000 0.290 72 G C -3.218 171.710 174.900 0.047 0.000 1.425 72 G CA -1.562 43.566 45.100 0.045 0.000 0.822 72 G HN -0.068 nan 8.290 nan 0.000 0.482 73 P HA 0.198 nan 4.420 nan 0.000 0.269 73 P C -0.099 177.217 177.300 0.027 0.000 1.217 73 P CA -0.137 62.977 63.100 0.024 0.000 0.783 73 P CB 1.067 32.773 31.700 0.010 0.000 0.898 74 V N 3.660 123.587 119.914 0.022 0.000 2.498 74 V HA 0.147 4.268 4.120 0.002 0.000 0.279 74 V C 0.932 177.027 176.094 0.002 0.000 1.048 74 V CA -0.181 62.133 62.300 0.024 0.000 0.967 74 V CB 0.383 32.218 31.823 0.021 0.000 0.988 74 V HN 0.426 nan 8.190 nan 0.000 0.473 75 R N 4.156 124.658 120.500 0.003 0.000 2.235 75 R HA 0.564 4.905 4.340 0.002 0.000 0.338 75 R C 0.033 176.317 176.300 -0.027 0.000 1.087 75 R CA 0.089 56.178 56.100 -0.019 0.000 0.948 75 R CB 0.774 31.062 30.300 -0.020 0.000 1.099 75 R HN 0.818 nan 8.270 nan 0.000 0.483 76 A N 1.819 124.609 122.820 -0.050 0.000 2.301 76 A HA 0.569 4.890 4.320 0.002 0.000 0.312 76 A C 0.174 177.695 177.584 -0.105 0.000 1.182 76 A CA -0.531 51.468 52.037 -0.063 0.000 0.826 76 A CB 0.820 19.777 19.000 -0.072 0.000 1.134 76 A HN 0.712 nan 8.150 nan 0.000 0.501 77 S N 0.924 116.574 115.700 -0.084 0.000 2.719 77 S HA 0.415 4.886 4.470 0.002 0.000 0.285 77 S C 0.405 174.953 174.600 -0.087 0.000 1.137 77 S CA -0.373 57.753 58.200 -0.122 0.000 1.012 77 S CB 0.377 63.551 63.200 -0.044 0.000 1.134 77 S HN 0.667 nan 8.310 nan 0.000 0.544 78 H N 0.537 119.602 119.070 -0.009 0.000 2.539 78 H HA 0.251 4.808 4.556 0.002 0.000 0.269 78 H C 0.678 176.001 175.328 -0.007 0.000 0.980 78 H CA 0.652 56.693 56.048 -0.012 0.000 1.152 78 H CB -0.408 29.348 29.762 -0.010 0.000 1.407 78 H HN 0.830 nan 8.280 nan 0.000 0.564 79 N N -1.023 117.742 118.700 0.109 0.000 2.328 79 N HA 0.193 4.934 4.740 0.002 0.000 0.247 79 N C 0.749 176.298 175.510 0.064 0.000 1.165 79 N CA 0.300 53.394 53.050 0.072 0.000 0.873 79 N CB 1.074 39.596 38.487 0.058 0.000 1.125 79 N HN 0.079 nan 8.380 nan 0.000 0.513 80 G N -0.160 108.677 108.800 0.062 0.000 2.141 80 G HA2 -0.262 3.699 3.960 0.002 0.000 0.242 80 G HA3 -0.262 3.699 3.960 0.002 0.000 0.242 80 G C 0.029 175.016 174.900 0.145 0.000 0.982 80 G CA -0.029 45.117 45.100 0.078 0.000 0.662 80 G HN 0.465 nan 8.290 nan 0.000 0.527 81 C N -0.415 118.947 119.300 0.104 0.000 2.407 81 C HA 1.018 5.479 4.460 0.002 0.000 0.366 81 C C 0.948 175.996 174.990 0.096 0.000 1.213 81 C CA 0.403 59.499 59.018 0.130 0.000 2.011 81 C CB 1.233 29.020 27.740 0.079 0.000 2.306 81 C HN 1.324 nan 8.230 nan 0.000 0.527 82 G N -0.521 108.352 108.800 0.121 0.000 2.646 82 G HA2 0.793 4.754 3.960 0.002 0.000 0.291 82 G HA3 0.793 4.754 3.960 0.002 0.000 0.291 82 G C -1.988 172.961 174.900 0.082 0.000 1.445 82 G CA 0.097 45.246 45.100 0.082 0.000 0.814 82 G HN 1.307 nan 8.290 nan 0.000 0.495 83 A N 0.672 123.526 122.820 0.058 0.000 2.488 83 A HA 0.792 5.113 4.320 0.002 0.000 0.295 83 A C -0.492 177.133 177.584 0.070 0.000 1.045 83 A CA -0.326 51.750 52.037 0.065 0.000 0.703 83 A CB 1.374 20.392 19.000 0.031 0.000 1.271 83 A HN 1.841 nan 8.150 nan 0.000 0.400 84 M N 1.934 121.603 119.600 0.115 0.000 2.518 84 M HA 0.843 5.324 4.480 0.002 0.000 0.300 84 M C -3.126 173.288 176.300 0.189 0.000 1.175 84 M CA -2.030 53.353 55.300 0.138 0.000 0.890 84 M CB 2.962 35.654 32.600 0.153 0.000 1.710 84 M HN 0.307 nan 8.290 nan 0.000 0.453 85 P HA 0.545 nan 4.420 nan 0.000 0.301 85 P C -1.783 175.643 177.300 0.211 0.000 1.338 85 P CA -0.137 63.030 63.100 0.112 0.000 0.834 85 P CB 0.729 32.462 31.700 0.055 0.000 0.967 86 F N 1.160 121.144 119.950 0.056 0.000 2.715 86 F HA 0.825 5.353 4.527 0.001 0.000 0.318 86 F C -1.361 174.464 175.800 0.042 0.000 1.141 86 F CA -1.470 56.560 58.000 0.052 0.000 0.950 86 F CB 1.924 40.964 39.000 0.067 0.000 1.374 86 F HN 0.346 nan 8.300 nan 0.000 0.477 87 R N 1.758 122.396 120.500 0.230 0.000 2.533 87 R HA 0.725 5.066 4.340 0.002 0.000 0.288 87 R C -2.547 173.871 176.300 0.197 0.000 1.039 87 R CA -0.790 55.349 56.100 0.064 0.000 0.909 87 R CB 2.113 32.431 30.300 0.030 0.000 1.195 87 R HN 0.706 nan 8.270 nan 0.000 0.438 88 V N 3.726 123.713 119.914 0.122 0.000 2.364 88 V HA 0.261 4.382 4.120 0.002 0.000 0.272 88 V C -0.053 176.062 176.094 0.035 0.000 1.036 88 V CA -0.511 61.857 62.300 0.113 0.000 0.880 88 V CB 1.282 33.164 31.823 0.098 0.000 0.991 88 V HN 0.790 nan 8.190 nan 0.000 0.460 89 E N 6.374 126.597 120.200 0.039 0.000 2.200 89 E HA 0.536 4.887 4.350 0.002 0.000 0.283 89 E C 0.026 176.635 176.600 0.015 0.000 1.015 89 E CA -0.278 56.138 56.400 0.026 0.000 0.819 89 E CB 1.473 31.192 29.700 0.030 0.000 1.081 89 E HN 0.719 nan 8.360 nan 0.000 0.397 90 M N 0.129 119.738 119.600 0.015 0.000 2.390 90 M HA 0.714 5.195 4.480 0.002 0.000 0.245 90 M C -0.641 175.683 176.300 0.039 0.000 1.032 90 M CA -0.881 54.426 55.300 0.011 0.000 1.585 90 M CB 0.955 33.546 32.600 -0.016 0.000 1.388 90 M HN 0.184 nan 8.290 nan 0.000 0.826 91 V N 1.045 120.993 119.914 0.057 0.000 2.795 91 V HA 0.138 4.259 4.120 0.002 0.000 0.272 91 V C -1.868 174.324 176.094 0.164 0.000 1.130 91 V CA -0.321 62.039 62.300 0.099 0.000 0.931 91 V CB 1.894 33.756 31.823 0.066 0.000 1.062 91 V HN 0.811 nan 8.190 nan 0.000 0.476 92 W N 7.025 128.324 121.300 -0.001 0.000 1.539 92 W HA 0.198 4.858 4.660 0.001 0.000 0.502 92 W C 0.932 177.453 176.519 0.005 0.000 0.689 92 W CA 0.130 57.477 57.345 0.004 0.000 2.088 92 W CB -0.747 28.718 29.460 0.008 0.000 1.686 92 W HN 0.895 nan 8.180 nan 0.000 0.211 93 N N 2.542 121.423 118.700 0.301 0.000 2.608 93 N HA -0.206 4.536 4.740 0.002 0.000 0.273 93 N C 0.957 176.545 175.510 0.131 0.000 1.133 93 N CA 1.683 54.852 53.050 0.199 0.000 0.726 93 N CB -0.952 37.681 38.487 0.243 0.000 0.890 93 N HN 0.822 nan 8.380 nan 0.000 0.548 94 G N 0.845 109.702 108.800 0.096 0.000 2.153 94 G HA2 -0.307 3.654 3.960 0.002 0.000 0.252 94 G HA3 -0.307 3.654 3.960 0.002 0.000 0.252 94 G C -0.032 174.899 174.900 0.051 0.000 0.994 94 G CA 0.567 45.701 45.100 0.057 0.000 0.698 94 G HN 0.625 nan 8.290 nan 0.000 0.521 95 Q N 0.256 120.111 119.800 0.092 0.000 3.064 95 Q HA 0.230 4.571 4.340 0.002 0.000 0.258 95 Q C -2.609 173.463 176.000 0.121 0.000 0.972 95 Q CA -1.887 53.958 55.803 0.071 0.000 0.761 95 Q CB 1.986 30.723 28.738 -0.001 0.000 1.281 95 Q HN 0.203 nan 8.270 nan 0.000 0.455 96 P HA -0.152 nan 4.420 nan 0.000 0.245 96 P C -0.418 176.936 177.300 0.089 0.000 1.123 96 P CA 0.558 63.703 63.100 0.075 0.000 0.853 96 P CB -0.383 31.344 31.700 0.046 0.000 0.786 97 C N 2.289 121.656 119.300 0.112 0.000 2.561 97 C HA 0.901 5.362 4.460 0.002 0.000 0.319 97 C C 0.409 175.438 174.990 0.066 0.000 1.198 97 C CA -1.283 57.806 59.018 0.118 0.000 1.665 97 C CB 1.264 29.132 27.740 0.214 0.000 2.258 97 C HN 0.593 nan 8.230 nan 0.000 0.493 98 A N 2.327 125.179 122.820 0.053 0.000 2.311 98 A HA 0.889 5.210 4.320 0.002 0.000 0.334 98 A C -0.991 176.592 177.584 -0.002 0.000 1.139 98 A CA -0.647 51.403 52.037 0.023 0.000 0.830 98 A CB 0.922 19.937 19.000 0.025 0.000 1.234 98 A HN 1.033 nan 8.150 nan 0.000 0.483 99 L N 1.480 122.677 121.223 -0.044 0.000 2.438 99 L HA 0.361 4.702 4.340 0.002 0.000 0.270 99 L C -1.496 175.300 176.870 -0.123 0.000 0.972 99 L CA -0.701 54.080 54.840 -0.099 0.000 0.831 99 L CB 2.076 44.002 42.059 -0.222 0.000 1.273 99 L HN 0.722 nan 8.230 nan 0.000 0.405 100 D N 4.031 124.376 120.400 -0.090 0.000 2.232 100 D HA 0.513 5.154 4.640 0.002 0.000 0.242 100 D C -0.377 175.812 176.300 -0.185 0.000 1.093 100 D CA -0.061 53.864 54.000 -0.125 0.000 0.845 100 D CB 2.587 43.360 40.800 -0.045 0.000 1.124 100 D HN 0.086 nan 8.370 nan 0.000 0.467 101 V N 1.956 121.604 119.914 -0.442 0.000 3.130 101 V HA 0.570 4.691 4.120 0.002 0.000 0.310 101 V C -0.086 175.724 176.094 -0.474 0.000 1.158 101 V CA -0.895 61.113 62.300 -0.486 0.000 1.029 101 V CB 2.665 33.960 31.823 -0.881 0.000 1.057 101 V HN 0.405 nan 8.190 nan 0.000 0.436 102 I N 1.398 121.907 120.570 -0.102 0.000 2.548 102 I HA 0.420 4.591 4.170 0.002 0.000 0.287 102 I C -1.599 174.667 176.117 0.249 0.000 1.103 102 I CA -0.310 61.028 61.300 0.063 0.000 1.049 102 I CB 2.224 40.260 38.000 0.061 0.000 1.232 102 I HN 0.576 nan 8.210 nan 0.000 0.429 103 D N 5.815 126.409 120.400 0.323 0.000 2.256 103 D HA 0.375 5.016 4.640 0.002 0.000 0.240 103 D C -0.592 175.817 176.300 0.181 0.000 1.062 103 D CA -0.098 54.072 54.000 0.283 0.000 0.832 103 D CB 2.713 43.672 40.800 0.266 0.000 1.135 103 D HN 0.013 nan 8.370 nan 0.000 0.484 104 V N 4.145 124.162 119.914 0.171 0.000 2.275 104 V HA 0.326 4.447 4.120 0.002 0.000 0.272 104 V C 0.216 176.348 176.094 0.063 0.000 1.028 104 V CA -0.413 61.964 62.300 0.128 0.000 0.810 104 V CB 0.348 32.287 31.823 0.193 0.000 1.043 104 V HN 0.419 nan 8.190 nan 0.000 0.453 105 M N 4.271 123.890 119.600 0.033 0.000 2.423 105 M HA 0.595 5.076 4.480 0.002 0.000 0.335 105 M C -0.072 176.238 176.300 0.016 0.000 1.177 105 M CA -0.356 54.906 55.300 -0.065 0.000 1.038 105 M CB 1.979 34.445 32.600 -0.224 0.000 1.641 105 M HN 0.518 nan 8.290 nan 0.000 0.455 106 R N 2.298 122.745 120.500 -0.089 0.000 2.409 106 R HA 0.545 4.886 4.340 0.002 0.000 0.313 106 R C -1.834 174.422 176.300 -0.073 0.000 0.953 106 R CA -0.372 55.747 56.100 0.032 0.000 0.849 106 R CB 0.864 31.180 30.300 0.026 0.000 1.171 106 R HN 0.467 nan 8.270 nan 0.000 0.458 107 F N 2.151 122.089 119.950 -0.020 0.000 2.378 107 F HA 0.252 4.780 4.527 0.002 0.000 0.325 107 F C 0.752 176.543 175.800 -0.015 0.000 1.097 107 F CA -0.360 57.627 58.000 -0.020 0.000 1.079 107 F CB 0.882 39.868 39.000 -0.023 0.000 1.240 107 F HN 0.617 nan 8.300 nan 0.000 0.519 108 D N -0.440 120.047 120.400 0.145 0.000 2.478 108 D HA 0.120 4.761 4.640 0.002 0.000 0.263 108 D C 0.730 177.032 176.300 0.004 0.000 1.153 108 D CA -0.553 53.476 54.000 0.049 0.000 1.038 108 D CB 0.178 40.994 40.800 0.027 0.000 1.120 108 D HN 0.569 nan 8.370 nan 0.000 0.564 109 E N -0.303 119.811 120.200 -0.144 0.000 2.510 109 E HA -0.232 4.120 4.350 0.002 0.000 0.202 109 E C 0.026 176.475 176.600 -0.252 0.000 1.072 109 E CA 1.038 57.308 56.400 -0.216 0.000 0.883 109 E CB -0.706 28.819 29.700 -0.291 0.000 0.818 109 E HN 0.699 nan 8.360 nan 0.000 0.548 110 H N -0.726 118.381 119.070 0.063 0.000 2.674 110 H HA 0.360 4.917 4.556 0.002 0.000 0.274 110 H C 0.813 176.188 175.328 0.078 0.000 1.121 110 H CA -0.064 56.018 56.048 0.057 0.000 1.132 110 H CB 1.168 30.959 29.762 0.048 0.000 1.606 110 H HN 0.300 nan 8.280 nan 0.000 0.558 111 G N 1.731 110.638 108.800 0.179 0.000 2.176 111 G HA2 -0.293 3.668 3.960 0.002 0.000 0.252 111 G HA3 -0.293 3.668 3.960 0.002 0.000 0.252 111 G C -0.039 175.051 174.900 0.316 0.000 1.024 111 G CA -0.290 44.944 45.100 0.223 0.000 0.755 111 G HN 0.284 nan 8.290 nan 0.000 0.507 112 R N -0.553 120.087 120.500 0.234 0.000 2.589 112 R HA 0.507 4.848 4.340 0.002 0.000 0.293 112 R C 0.625 176.855 176.300 -0.117 0.000 0.963 112 R CA -1.093 55.066 56.100 0.098 0.000 0.905 112 R CB 1.320 31.677 30.300 0.095 0.000 1.144 112 R HN 0.257 nan 8.270 nan 0.000 0.459 113 I N 2.887 123.221 120.570 -0.393 0.000 2.576 113 I HA -0.097 4.074 4.170 0.002 0.000 0.288 113 I C 1.816 177.787 176.117 -0.243 0.000 1.126 113 I CA 0.498 61.407 61.300 -0.652 0.000 1.362 113 I CB 0.398 37.883 38.000 -0.859 0.000 1.419 113 I HN 0.519 nan 8.210 nan 0.000 0.533 114 Q N 4.304 124.001 119.800 -0.172 0.000 2.398 114 Q HA 0.005 4.347 4.340 0.002 0.000 0.204 114 Q C 0.213 176.206 176.000 -0.011 0.000 0.932 114 Q CA 0.740 56.519 55.803 -0.040 0.000 0.916 114 Q CB 0.655 29.386 28.738 -0.011 0.000 1.024 114 Q HN 0.732 nan 8.270 nan 0.000 0.504 115 T N 0.020 114.544 114.554 -0.051 0.000 3.087 115 T HA 0.398 4.749 4.350 0.002 0.000 0.351 115 T C -1.944 172.736 174.700 -0.034 0.000 1.520 115 T CA -0.676 61.425 62.100 0.001 0.000 1.111 115 T CB 1.399 70.278 68.868 0.019 0.000 1.353 115 T HN 0.160 nan 8.240 nan 0.000 0.481 116 M N 3.589 123.207 119.600 0.030 0.000 2.446 116 M HA 0.572 5.053 4.480 0.002 0.000 0.294 116 M C -2.027 174.303 176.300 0.050 0.000 1.158 116 M CA -0.395 54.916 55.300 0.018 0.000 0.899 116 M CB 2.134 34.764 32.600 0.051 0.000 1.687 116 M HN 0.824 nan 8.290 nan 0.000 0.455 117 Q N 2.561 122.392 119.800 0.051 0.000 2.274 117 Q HA 0.765 5.106 4.340 0.002 0.000 0.268 117 Q C -1.048 174.947 176.000 -0.008 0.000 1.015 117 Q CA -0.564 55.254 55.803 0.025 0.000 0.775 117 Q CB 2.322 31.070 28.738 0.017 0.000 1.256 117 Q HN 0.771 nan 8.270 nan 0.000 0.442 118 A N 2.456 125.292 122.820 0.025 0.000 2.290 118 A HA 0.655 4.977 4.320 0.002 0.000 0.310 118 A C -1.434 176.156 177.584 0.010 0.000 1.202 118 A CA -0.319 51.830 52.037 0.186 0.000 0.837 118 A CB 0.352 19.620 19.000 0.447 0.000 1.139 118 A HN 0.674 nan 8.150 nan 0.000 0.509 119 Y N 3.438 123.866 120.300 0.213 0.000 2.331 119 Y HA 0.591 5.142 4.550 0.002 0.000 0.338 119 Y C 0.077 176.114 175.900 0.228 0.000 0.976 119 Y CA 0.096 58.257 58.100 0.101 0.000 1.137 119 Y CB 1.008 39.465 38.460 -0.005 0.000 1.172 119 Y HN 0.830 nan 8.280 nan 0.000 0.478 120 W N 1.229 122.611 121.300 0.135 0.000 3.138 120 W HA 0.537 5.198 4.660 0.002 0.000 0.332 120 W C -1.689 174.866 176.519 0.060 0.000 1.090 120 W CA -0.626 56.760 57.345 0.068 0.000 1.091 120 W CB 0.467 29.938 29.460 0.018 0.000 1.445 120 W HN 0.592 nan 8.180 nan 0.000 0.559 121 S N -0.400 115.493 115.700 0.322 0.000 2.930 121 S HA 0.353 4.825 4.470 0.002 0.000 0.306 121 S C 0.090 174.885 174.600 0.326 0.000 1.238 121 S CA -0.119 58.157 58.200 0.127 0.000 1.000 121 S CB 1.989 65.188 63.200 -0.002 0.000 1.342 121 S HN 0.424 nan 8.310 nan 0.000 0.575 122 E N 1.181 121.495 120.200 0.190 0.000 2.208 122 E HA 0.019 4.370 4.350 0.002 0.000 0.193 122 E C 1.900 178.590 176.600 0.150 0.000 0.988 122 E CA 1.145 57.654 56.400 0.181 0.000 0.828 122 E CB -0.581 29.202 29.700 0.138 0.000 0.763 122 E HN 0.674 nan 8.360 nan 0.000 0.478 123 V N -0.767 119.222 119.914 0.124 0.000 3.078 123 V HA -0.127 3.994 4.120 0.002 0.000 0.265 123 V C 0.824 176.979 176.094 0.101 0.000 1.122 123 V CA 1.682 64.040 62.300 0.098 0.000 1.141 123 V CB -0.531 31.337 31.823 0.074 0.000 0.735 123 V HN 0.106 nan 8.190 nan 0.000 0.498 124 N N 0.091 118.873 118.700 0.136 0.000 2.236 124 N HA 0.295 5.037 4.740 0.002 0.000 0.196 124 N C 0.017 175.583 175.510 0.093 0.000 1.114 124 N CA -0.148 52.971 53.050 0.116 0.000 0.859 124 N CB 0.482 39.066 38.487 0.162 0.000 0.982 124 N HN 0.464 nan 8.380 nan 0.000 0.493 125 L N 1.415 122.707 121.223 0.116 0.000 2.265 125 L HA 0.353 4.694 4.340 0.002 0.000 0.288 125 L C -0.065 176.869 176.870 0.106 0.000 1.058 125 L CA -0.138 54.763 54.840 0.102 0.000 0.809 125 L CB 0.609 42.748 42.059 0.134 0.000 1.179 125 L HN -0.032 nan 8.230 nan 0.000 0.429 126 S N 0.000 115.752 115.700 0.086 0.000 2.498 126 S HA 0.000 4.471 4.470 0.002 0.000 0.327 126 S CA 0.000 58.246 58.200 0.077 0.000 1.107 126 S CB 0.000 63.232 63.200 0.053 0.000 0.593 126 S HN 0.000 nan 8.310 nan 0.000 0.517