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 1iwb_1_E DATA FIRST_RESID 46 DATA SEQUENCE GFLTEVGEAR QGTQQDEVII AVGPAFGLAQ TVNIVGIPHK SILREVIAGI DATA SEQUENCE EEEGIKARVI RCFKSSDVAF VAVEGNRLSG SGISIGIQSK GTTVIHQQGL DATA SEQUENCE PPLSNLELFP QAPLLTLETY RQIGKNAARY AKRESPQPVP TLNDQMARPK DATA SEQUENCE YQAKSAILHI KETKYVVTGK NPQELRV 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 46 G HA2 0.000 nan 3.960 nan 0.000 0.244 46 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 46 G C 0.000 174.957 174.900 0.095 0.000 0.946 46 G CA 0.000 45.163 45.100 0.104 0.000 0.502 47 F N 1.327 121.285 119.950 0.014 0.000 2.225 47 F HA 0.180 4.707 4.527 0.000 0.000 0.302 47 F C 0.692 176.515 175.800 0.038 0.000 1.068 47 F CA 0.106 58.120 58.000 0.024 0.000 1.327 47 F CB -0.528 38.488 39.000 0.025 0.000 1.043 47 F HN 0.011 nan 8.300 nan 0.000 0.506 48 L N 2.684 123.489 121.223 -0.697 0.000 2.259 48 L HA 0.283 4.623 4.340 0.000 0.000 0.288 48 L C 0.377 177.125 176.870 -0.203 0.000 1.051 48 L CA -0.515 54.032 54.840 -0.488 0.000 0.824 48 L CB 0.773 42.451 42.059 -0.635 0.000 1.206 48 L HN 0.223 nan 8.230 nan 0.000 0.429 49 T N -1.557 112.936 114.554 -0.101 0.000 2.767 49 T HA 0.200 4.550 4.350 0.000 0.000 0.288 49 T C 0.748 175.434 174.700 -0.023 0.000 0.963 49 T CA -0.688 61.387 62.100 -0.043 0.000 1.019 49 T CB 2.128 70.988 68.868 -0.014 0.000 0.923 49 T HN 0.572 nan 8.240 nan 0.000 0.468 50 E N 3.517 123.716 120.200 -0.003 0.000 1.987 50 E HA -0.049 4.301 4.350 0.000 0.000 0.214 50 E C 0.170 176.786 176.600 0.025 0.000 1.012 50 E CA 1.750 58.167 56.400 0.027 0.000 0.881 50 E CB -0.641 29.082 29.700 0.039 0.000 0.806 50 E HN 0.872 nan 8.360 nan 0.000 0.516 51 V N -1.437 118.490 119.914 0.020 0.000 3.524 51 V HA -0.138 3.982 4.120 0.000 0.000 0.504 51 V C 0.732 176.840 176.094 0.024 0.000 0.682 51 V CA 0.295 62.606 62.300 0.017 0.000 2.055 51 V CB -1.545 30.285 31.823 0.013 0.000 2.484 51 V HN 0.763 nan 8.190 nan 0.000 0.508 52 G N 2.580 111.391 108.800 0.018 0.000 3.168 52 G HA2 0.134 4.094 3.960 0.000 0.000 0.238 52 G HA3 0.134 4.094 3.960 0.000 0.000 0.238 52 G C 0.274 175.192 174.900 0.029 0.000 1.256 52 G CA 0.556 45.667 45.100 0.018 0.000 0.872 52 G HN 1.520 nan 8.290 nan 0.000 0.609 53 E N 0.480 120.697 120.200 0.028 0.000 2.491 53 E HA 0.346 4.696 4.350 0.000 0.000 0.250 53 E C 0.915 177.535 176.600 0.033 0.000 1.061 53 E CA -0.163 56.260 56.400 0.039 0.000 0.942 53 E CB -0.031 29.684 29.700 0.026 0.000 0.957 53 E HN 0.691 nan 8.360 nan 0.000 0.480 54 A N 5.713 128.557 122.820 0.040 0.000 2.555 54 A HA 0.086 4.406 4.320 0.000 0.000 0.233 54 A C 0.057 177.653 177.584 0.020 0.000 1.060 54 A CA 0.336 52.388 52.037 0.025 0.000 0.759 54 A CB 0.372 19.384 19.000 0.020 0.000 0.995 54 A HN 0.799 nan 8.150 nan 0.000 0.506 55 R N 0.453 120.960 120.500 0.012 0.000 2.888 55 R HA 0.396 4.736 4.340 0.000 0.000 0.264 55 R C -0.415 175.889 176.300 0.006 0.000 1.045 55 R CA -1.091 55.015 56.100 0.010 0.000 0.962 55 R CB 0.683 30.988 30.300 0.009 0.000 1.210 55 R HN 0.852 nan 8.270 nan 0.000 0.479 56 Q N 0.381 120.184 119.800 0.005 0.000 2.616 56 Q HA -0.022 4.318 4.340 0.000 0.000 0.269 56 Q C 0.890 176.892 176.000 0.003 0.000 1.148 56 Q CA 1.355 57.159 55.803 0.003 0.000 1.003 56 Q CB 0.297 29.036 28.738 0.002 0.000 1.322 56 Q HN 0.755 nan 8.270 nan 0.000 0.518 57 G N -0.200 108.601 108.800 0.002 0.000 2.624 57 G HA2 -0.023 3.937 3.960 0.000 0.000 0.216 57 G HA3 -0.023 3.937 3.960 0.000 0.000 0.216 57 G C -0.341 174.561 174.900 0.004 0.000 1.274 57 G CA 0.507 45.609 45.100 0.003 0.000 0.856 57 G HN 0.838 nan 8.290 nan 0.000 0.555 58 T N 0.936 115.492 114.554 0.004 0.000 3.730 58 T HA -0.085 4.265 4.350 0.000 0.000 0.391 58 T C -0.473 174.230 174.700 0.005 0.000 0.763 58 T CA 1.347 63.449 62.100 0.004 0.000 2.052 58 T CB -1.924 66.947 68.868 0.004 0.000 1.751 58 T HN 1.347 nan 8.240 nan 0.000 0.772 59 Q N -0.767 119.036 119.800 0.006 0.000 3.509 59 Q HA 0.049 4.389 4.340 0.000 0.000 0.151 59 Q C 0.142 176.147 176.000 0.009 0.000 0.916 59 Q CA -0.331 55.476 55.803 0.007 0.000 1.371 59 Q CB -0.408 28.334 28.738 0.006 0.000 1.311 59 Q HN 0.343 nan 8.270 nan 0.000 0.653 60 Q N 2.386 122.192 119.800 0.010 0.000 2.135 60 Q HA -0.170 4.170 4.340 0.000 0.000 0.204 60 Q C 1.009 177.019 176.000 0.016 0.000 0.981 60 Q CA 2.649 58.460 55.803 0.013 0.000 0.856 60 Q CB 0.143 28.890 28.738 0.015 0.000 0.902 60 Q HN 0.760 nan 8.270 nan 0.000 0.425 61 D N 0.584 120.993 120.400 0.014 0.000 2.403 61 D HA -0.112 4.528 4.640 0.000 0.000 0.260 61 D C -0.545 175.764 176.300 0.014 0.000 1.243 61 D CA 0.331 54.339 54.000 0.014 0.000 0.918 61 D CB -0.674 40.132 40.800 0.011 0.000 0.939 61 D HN 0.651 nan 8.370 nan 0.000 0.507 62 E N -1.696 118.513 120.200 0.015 0.000 2.312 62 E HA 0.598 4.948 4.350 0.000 0.000 0.267 62 E C -1.356 175.256 176.600 0.019 0.000 0.894 62 E CA -1.295 55.113 56.400 0.014 0.000 0.773 62 E CB 2.144 31.849 29.700 0.009 0.000 1.241 62 E HN -0.114 nan 8.360 nan 0.000 0.432 63 V N 3.092 123.017 119.914 0.018 0.000 2.531 63 V HA 0.361 4.481 4.120 0.000 0.000 0.301 63 V C -0.379 175.720 176.094 0.008 0.000 1.034 63 V CA -0.714 61.599 62.300 0.022 0.000 0.865 63 V CB 1.573 33.416 31.823 0.033 0.000 0.995 63 V HN 0.719 nan 8.190 nan 0.000 0.424 64 I N 5.293 125.865 120.570 0.003 0.000 2.428 64 I HA 0.467 4.637 4.170 0.000 0.000 0.296 64 I C -0.507 175.597 176.117 -0.022 0.000 0.985 64 I CA -0.496 60.796 61.300 -0.013 0.000 1.260 64 I CB 1.919 39.908 38.000 -0.018 0.000 1.389 64 I HN 0.478 nan 8.210 nan 0.000 0.484 65 I N 5.420 125.962 120.570 -0.046 0.000 2.328 65 I HA 0.395 4.565 4.170 0.000 0.000 0.287 65 I C 0.209 176.252 176.117 -0.124 0.000 1.012 65 I CA -0.294 60.957 61.300 -0.083 0.000 1.195 65 I CB 1.409 39.347 38.000 -0.103 0.000 1.350 65 I HN 0.524 nan 8.210 nan 0.000 0.464 66 A N 6.864 129.608 122.820 -0.126 0.000 2.292 66 A HA 0.818 5.138 4.320 0.000 0.000 0.319 66 A C -0.314 177.134 177.584 -0.227 0.000 1.206 66 A CA -0.519 51.428 52.037 -0.151 0.000 0.835 66 A CB 1.170 20.113 19.000 -0.094 0.000 1.164 66 A HN 0.643 nan 8.150 nan 0.000 0.505 67 V N 0.499 120.233 119.914 -0.301 0.000 2.914 67 V HA 0.945 5.065 4.120 0.000 0.000 0.314 67 V C 0.478 176.427 176.094 -0.241 0.000 1.084 67 V CA -0.190 61.871 62.300 -0.399 0.000 0.963 67 V CB 1.205 32.505 31.823 -0.872 0.000 1.025 67 V HN 1.391 nan 8.190 nan 0.000 0.432 68 G N 2.066 110.795 108.800 -0.119 0.000 2.664 68 G HA2 0.414 4.374 3.960 0.000 0.000 0.242 68 G HA3 0.414 4.374 3.960 0.000 0.000 0.242 68 G C -1.200 173.652 174.900 -0.080 0.000 1.225 68 G CA -0.474 44.599 45.100 -0.045 0.000 0.849 68 G HN 0.769 nan 8.290 nan 0.000 0.581 69 P HA -0.031 nan 4.420 nan 0.000 0.228 69 P C 0.989 178.267 177.300 -0.037 0.000 1.151 69 P CA 1.479 64.524 63.100 -0.092 0.000 0.770 69 P CB 0.393 32.174 31.700 0.135 0.000 0.786 70 A N -1.645 121.145 122.820 -0.051 0.000 2.431 70 A HA 0.214 4.534 4.320 0.000 0.000 0.239 70 A C 0.419 177.989 177.584 -0.024 0.000 1.230 70 A CA -0.540 51.392 52.037 -0.176 0.000 0.928 70 A CB -0.897 17.932 19.000 -0.285 0.000 1.006 70 A HN 0.077 nan 8.150 nan 0.000 0.520 71 F N 1.806 121.692 119.950 -0.106 0.000 2.571 71 F HA 0.362 4.889 4.527 0.000 0.000 0.390 71 F C 1.450 177.256 175.800 0.010 0.000 1.043 71 F CA 1.328 59.262 58.000 -0.109 0.000 1.164 71 F CB 0.145 39.002 39.000 -0.239 0.000 1.049 71 F HN 0.411 nan 8.300 nan 0.000 0.552 72 G N 4.318 113.120 108.800 0.004 0.000 2.166 72 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 72 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 72 G C 0.264 175.151 174.900 -0.021 0.000 0.986 72 G CA 0.591 45.725 45.100 0.057 0.000 0.683 72 G HN 0.595 nan 8.290 nan 0.000 0.527 73 L N -0.472 120.720 121.223 -0.051 0.000 3.194 73 L HA 0.779 5.119 4.340 0.000 0.000 0.183 73 L C 2.804 179.594 176.870 -0.134 0.000 1.359 73 L CA 1.698 56.480 54.840 -0.097 0.000 1.759 73 L CB -1.356 40.623 42.059 -0.133 0.000 1.854 73 L HN 0.301 nan 8.230 nan 0.000 0.906 74 A N -1.055 121.613 122.820 -0.254 0.000 2.121 74 A HA -0.014 4.306 4.320 0.000 0.000 0.218 74 A C 0.580 178.095 177.584 -0.116 0.000 1.154 74 A CA 0.812 52.718 52.037 -0.218 0.000 0.679 74 A CB -0.399 18.353 19.000 -0.413 0.000 0.795 74 A HN 0.573 nan 8.150 nan 0.000 0.458 75 Q N -1.510 118.231 119.800 -0.098 0.000 2.347 75 Q HA 0.451 4.791 4.340 0.000 0.000 0.271 75 Q C -0.097 175.753 176.000 -0.250 0.000 1.064 75 Q CA 0.175 55.920 55.803 -0.096 0.000 0.800 75 Q CB 1.878 30.625 28.738 0.015 0.000 1.304 75 Q HN 0.314 nan 8.270 nan 0.000 0.438 76 T N -3.009 111.228 114.554 -0.528 0.000 3.058 76 T HA 0.306 4.656 4.350 0.000 0.000 0.278 76 T C 0.254 174.198 174.700 -1.260 0.000 0.974 76 T CA 0.019 61.595 62.100 -0.873 0.000 0.893 76 T CB 0.229 68.906 68.868 -0.317 0.000 1.138 76 T HN 0.410 nan 8.240 nan 0.000 0.529 77 V N 0.589 119.927 119.914 -0.959 0.000 2.914 77 V HA 0.816 4.936 4.120 0.000 0.000 0.314 77 V C -0.596 175.366 176.094 -0.221 0.000 1.084 77 V CA -1.375 60.623 62.300 -0.503 0.000 0.963 77 V CB 1.780 33.462 31.823 -0.236 0.000 1.025 77 V HN 0.400 nan 8.190 nan 0.000 0.432 78 N N 2.428 121.135 118.700 0.012 0.000 2.374 78 N HA 0.222 4.962 4.740 0.000 0.000 0.284 78 N C 0.912 176.444 175.510 0.038 0.000 1.280 78 N CA -0.064 53.061 53.050 0.125 0.000 0.963 78 N CB 0.505 39.100 38.487 0.180 0.000 1.141 78 N HN 0.872 nan 8.380 nan 0.000 0.565 79 I N -0.919 119.667 120.570 0.027 0.000 2.657 79 I HA -0.173 3.997 4.170 0.000 0.000 0.261 79 I C 0.670 176.734 176.117 -0.088 0.000 1.212 79 I CA 0.988 62.272 61.300 -0.027 0.000 1.453 79 I CB 0.066 38.021 38.000 -0.075 0.000 1.092 79 I HN 0.466 nan 8.210 nan 0.000 0.452 80 V N -2.019 117.839 119.914 -0.095 0.000 2.940 80 V HA 0.607 4.727 4.120 0.000 0.000 0.366 80 V C 1.014 177.101 176.094 -0.011 0.000 1.353 80 V CA 0.026 62.285 62.300 -0.068 0.000 1.232 80 V CB -0.532 31.220 31.823 -0.118 0.000 1.278 80 V HN 0.404 nan 8.190 nan 0.000 0.546 81 G N 1.236 110.028 108.800 -0.014 0.000 2.155 81 G HA2 -0.264 3.696 3.960 0.000 0.000 0.257 81 G HA3 -0.264 3.696 3.960 0.000 0.000 0.257 81 G C -0.007 174.868 174.900 -0.042 0.000 0.983 81 G CA 0.446 45.529 45.100 -0.029 0.000 0.676 81 G HN 0.666 nan 8.290 nan 0.000 0.528 82 I N 1.913 122.472 120.570 -0.018 0.000 2.471 82 I HA 0.238 4.408 4.170 0.000 0.000 0.286 82 I C -1.705 174.371 176.117 -0.069 0.000 1.079 82 I CA -2.098 59.188 61.300 -0.023 0.000 1.398 82 I CB 0.965 38.982 38.000 0.029 0.000 1.403 82 I HN -0.115 nan 8.210 nan 0.000 0.530 83 P HA 0.013 nan 4.420 nan 0.000 0.268 83 P C 0.241 177.464 177.300 -0.129 0.000 1.205 83 P CA 0.166 63.148 63.100 -0.196 0.000 0.771 83 P CB 0.319 31.903 31.700 -0.194 0.000 0.858 84 H N 2.332 121.237 119.070 -0.275 0.000 2.426 84 H HA -0.204 4.352 4.556 0.000 0.000 0.298 84 H C 1.526 176.746 175.328 -0.180 0.000 1.107 84 H CA 1.204 57.075 56.048 -0.294 0.000 1.298 84 H CB 0.069 29.436 29.762 -0.658 0.000 1.377 84 H HN 0.510 nan 8.280 nan 0.000 0.519 85 K N 0.457 120.595 120.400 -0.436 0.000 2.097 85 K HA -0.054 4.266 4.320 0.000 0.000 0.205 85 K C 2.252 178.647 176.600 -0.342 0.000 1.050 85 K CA 1.511 57.307 56.287 -0.818 0.000 0.938 85 K CB 0.064 32.020 32.500 -0.907 0.000 0.718 85 K HN 0.105 nan 8.250 nan 0.000 0.442 86 S N 1.444 117.013 115.700 -0.219 0.000 2.377 86 S HA 0.013 4.483 4.470 0.000 0.000 0.223 86 S C 2.090 176.619 174.600 -0.118 0.000 1.030 86 S CA 0.655 58.773 58.200 -0.137 0.000 0.970 86 S CB -0.256 62.883 63.200 -0.102 0.000 0.830 86 S HN 0.133 nan 8.310 nan 0.000 0.473 87 I N 1.331 121.802 120.570 -0.165 0.000 2.142 87 I HA -0.160 4.011 4.170 0.000 0.000 0.240 87 I C 2.282 178.304 176.117 -0.158 0.000 1.078 87 I CA 0.833 61.935 61.300 -0.330 0.000 1.343 87 I CB -0.337 37.307 38.000 -0.594 0.000 1.046 87 I HN 0.199 nan 8.210 nan 0.000 0.405 88 L N 0.950 122.180 121.223 0.011 0.000 2.012 88 L HA -0.217 4.123 4.340 0.000 0.000 0.210 88 L C 2.651 179.537 176.870 0.027 0.000 1.073 88 L CA 1.782 56.674 54.840 0.086 0.000 0.748 88 L CB -1.028 41.237 42.059 0.343 0.000 0.891 88 L HN 0.223 nan 8.230 nan 0.000 0.431 89 R N -0.710 119.781 120.500 -0.015 0.000 2.083 89 R HA -0.177 4.163 4.340 0.000 0.000 0.237 89 R C 1.951 178.245 176.300 -0.011 0.000 1.137 89 R CA 1.596 57.686 56.100 -0.018 0.000 0.951 89 R CB -0.106 30.163 30.300 -0.050 0.000 0.851 89 R HN 0.343 nan 8.270 nan 0.000 0.434 90 E N 0.300 120.488 120.200 -0.019 0.000 2.072 90 E HA -0.102 4.248 4.350 0.000 0.000 0.190 90 E C 2.181 178.791 176.600 0.018 0.000 0.982 90 E CA 1.167 57.571 56.400 0.005 0.000 0.803 90 E CB -0.289 29.427 29.700 0.027 0.000 0.755 90 E HN 0.232 nan 8.360 nan 0.000 0.453 91 V N 1.939 121.861 119.914 0.013 0.000 2.287 91 V HA -0.254 3.866 4.120 0.000 0.000 0.248 91 V C 2.488 178.589 176.094 0.011 0.000 1.053 91 V CA 1.574 63.885 62.300 0.020 0.000 1.027 91 V CB -0.558 31.269 31.823 0.005 0.000 0.646 91 V HN 0.201 nan 8.190 nan 0.000 0.447 92 I N 0.567 121.142 120.570 0.008 0.000 2.208 92 I HA -0.269 3.901 4.170 0.000 0.000 0.245 92 I C 2.692 178.815 176.117 0.010 0.000 1.097 92 I CA 1.583 62.890 61.300 0.011 0.000 1.363 92 I CB -0.649 37.363 38.000 0.020 0.000 1.051 92 I HN 0.318 nan 8.210 nan 0.000 0.413 93 A N 0.993 123.818 122.820 0.008 0.000 1.933 93 A HA -0.119 4.201 4.320 0.000 0.000 0.218 93 A C 2.444 180.031 177.584 0.005 0.000 1.175 93 A CA 1.853 53.894 52.037 0.006 0.000 0.628 93 A CB -1.340 17.662 19.000 0.003 0.000 0.814 93 A HN 0.466 nan 8.150 nan 0.000 0.444 94 G N -0.112 108.692 108.800 0.007 0.000 2.422 94 G HA2 -0.155 3.805 3.960 0.000 0.000 0.218 94 G HA3 -0.155 3.805 3.960 0.000 0.000 0.218 94 G C 1.513 176.416 174.900 0.004 0.000 1.146 94 G CA 1.160 46.263 45.100 0.005 0.000 0.769 94 G HN 0.483 nan 8.290 nan 0.000 0.547 95 I N 0.190 120.765 120.570 0.008 0.000 2.235 95 I HA -0.052 4.118 4.170 0.000 0.000 0.241 95 I C 2.732 178.853 176.117 0.007 0.000 1.085 95 I CA 0.966 62.273 61.300 0.010 0.000 1.378 95 I CB -0.272 37.736 38.000 0.015 0.000 1.076 95 I HN 0.179 nan 8.210 nan 0.000 0.415 96 E N 0.590 120.794 120.200 0.007 0.000 2.097 96 E HA -0.295 4.055 4.350 0.000 0.000 0.196 96 E C 2.058 178.660 176.600 0.003 0.000 1.000 96 E CA 1.240 57.643 56.400 0.006 0.000 0.804 96 E CB -0.188 29.516 29.700 0.007 0.000 0.740 96 E HN 0.348 nan 8.360 nan 0.000 0.454 97 E N 0.743 120.944 120.200 0.001 0.000 2.331 97 E HA -0.237 4.113 4.350 0.000 0.000 0.199 97 E C 1.332 177.930 176.600 -0.004 0.000 1.008 97 E CA 0.965 57.364 56.400 -0.001 0.000 0.843 97 E CB 0.146 29.845 29.700 -0.002 0.000 0.761 97 E HN 0.110 nan 8.360 nan 0.000 0.507 98 E N -1.185 119.012 120.200 -0.004 0.000 2.472 98 E HA 0.110 4.460 4.350 0.000 0.000 0.196 98 E C 0.665 177.263 176.600 -0.004 0.000 1.033 98 E CA 0.705 57.101 56.400 -0.007 0.000 0.886 98 E CB 0.398 30.091 29.700 -0.010 0.000 0.944 98 E HN 0.325 nan 8.360 nan 0.000 0.492 99 G N 0.554 109.354 108.800 -0.000 0.000 2.132 99 G HA2 -0.196 3.764 3.960 0.000 0.000 0.228 99 G HA3 -0.196 3.764 3.960 0.000 0.000 0.228 99 G C -0.111 174.791 174.900 0.004 0.000 1.000 99 G CA 0.193 45.294 45.100 0.002 0.000 0.693 99 G HN 0.145 nan 8.290 nan 0.000 0.515 100 I N -0.156 120.418 120.570 0.006 0.000 2.525 100 I HA 0.516 4.686 4.170 0.000 0.000 0.301 100 I C 0.701 176.825 176.117 0.010 0.000 0.992 100 I CA -2.046 59.260 61.300 0.010 0.000 1.162 100 I CB 1.650 39.659 38.000 0.015 0.000 1.332 100 I HN 0.005 nan 8.210 nan 0.000 0.458 101 K N 3.046 123.452 120.400 0.010 0.000 2.380 101 K HA 0.500 4.820 4.320 0.000 0.000 0.267 101 K C -0.471 176.135 176.600 0.010 0.000 0.990 101 K CA 0.068 56.361 56.287 0.009 0.000 0.946 101 K CB 0.548 33.053 32.500 0.009 0.000 0.937 101 K HN 0.754 nan 8.250 nan 0.000 0.491 102 A N 3.613 126.438 122.820 0.008 0.000 2.353 102 A HA 0.524 4.844 4.320 0.000 0.000 0.299 102 A C -0.962 176.624 177.584 0.002 0.000 1.089 102 A CA -0.726 51.315 52.037 0.006 0.000 0.736 102 A CB 0.927 19.931 19.000 0.007 0.000 1.195 102 A HN 0.610 nan 8.150 nan 0.000 0.447 103 R N 1.816 122.313 120.500 -0.004 0.000 2.437 103 R HA 0.589 4.929 4.340 0.000 0.000 0.310 103 R C -1.418 174.867 176.300 -0.025 0.000 0.955 103 R CA -0.460 55.634 56.100 -0.010 0.000 0.851 103 R CB 2.038 32.334 30.300 -0.007 0.000 1.161 103 R HN 0.518 nan 8.270 nan 0.000 0.446 104 V N 5.903 125.799 119.914 -0.030 0.000 2.384 104 V HA 0.448 4.568 4.120 0.000 0.000 0.287 104 V C 0.314 176.369 176.094 -0.065 0.000 1.020 104 V CA -0.762 61.502 62.300 -0.060 0.000 0.850 104 V CB 1.419 33.206 31.823 -0.060 0.000 0.987 104 V HN 0.588 nan 8.190 nan 0.000 0.436 105 I N 3.306 123.825 120.570 -0.086 0.000 2.892 105 I HA 0.741 4.911 4.170 0.000 0.000 0.306 105 I C -0.733 175.301 176.117 -0.138 0.000 1.078 105 I CA -1.160 60.093 61.300 -0.077 0.000 1.032 105 I CB 2.312 40.286 38.000 -0.044 0.000 1.229 105 I HN 0.784 nan 8.210 nan 0.000 0.435 106 R N 4.368 124.776 120.500 -0.153 0.000 2.514 106 R HA 0.681 5.021 4.340 0.000 0.000 0.301 106 R C -1.520 174.505 176.300 -0.458 0.000 0.962 106 R CA -0.275 55.628 56.100 -0.328 0.000 0.882 106 R CB 1.451 31.514 30.300 -0.396 0.000 1.143 106 R HN 0.851 nan 8.270 nan 0.000 0.452 107 C N 3.691 122.694 119.300 -0.495 0.000 2.397 107 C HA 0.571 5.031 4.460 0.000 0.000 0.343 107 C C 0.220 174.888 174.990 -0.536 0.000 1.188 107 C CA -0.508 58.303 59.018 -0.344 0.000 1.992 107 C CB 0.658 28.325 27.740 -0.123 0.000 2.358 107 C HN 0.991 nan 8.230 nan 0.000 0.518 108 F N -0.682 119.291 119.950 0.038 0.000 2.876 108 F HA 0.165 4.692 4.527 0.000 0.000 0.344 108 F C 2.054 177.875 175.800 0.035 0.000 1.029 108 F CA -0.199 57.828 58.000 0.045 0.000 1.154 108 F CB -0.073 38.950 39.000 0.038 0.000 1.040 108 F HN 0.469 nan 8.300 nan 0.000 0.576 109 K N 0.404 120.916 120.400 0.186 0.000 2.147 109 K HA 0.015 4.335 4.320 0.000 0.000 0.205 109 K C 0.622 177.254 176.600 0.053 0.000 1.049 109 K CA 1.175 57.522 56.287 0.100 0.000 0.936 109 K CB -0.009 32.530 32.500 0.066 0.000 0.722 109 K HN 0.152 nan 8.250 nan 0.000 0.446 110 S N -0.620 115.121 115.700 0.069 0.000 2.543 110 S HA 0.134 4.604 4.470 0.000 0.000 0.273 110 S C 0.271 174.945 174.600 0.124 0.000 1.152 110 S CA -0.637 57.604 58.200 0.068 0.000 0.910 110 S CB 1.662 64.876 63.200 0.023 0.000 1.105 110 S HN 0.175 nan 8.310 nan 0.000 0.465 111 S N 1.964 117.753 115.700 0.148 0.000 2.527 111 S HA 0.070 4.540 4.470 0.000 0.000 0.222 111 S C 0.487 175.282 174.600 0.324 0.000 0.985 111 S CA 0.059 58.386 58.200 0.212 0.000 0.921 111 S CB -0.319 62.978 63.200 0.163 0.000 0.772 111 S HN 0.794 nan 8.310 nan 0.000 0.529 112 D N 1.758 122.343 120.400 0.307 0.000 2.417 112 D HA 0.024 4.664 4.640 0.000 0.000 0.250 112 D C 1.195 177.620 176.300 0.209 0.000 1.166 112 D CA 0.056 54.226 54.000 0.284 0.000 0.881 112 D CB 1.582 42.626 40.800 0.406 0.000 1.164 112 D HN 0.016 nan 8.370 nan 0.000 0.467 113 V N 4.929 124.904 119.914 0.102 0.000 2.490 113 V HA -0.244 3.876 4.120 0.000 0.000 0.250 113 V C 2.261 178.381 176.094 0.043 0.000 1.061 113 V CA 2.463 64.800 62.300 0.062 0.000 1.064 113 V CB -0.422 31.418 31.823 0.028 0.000 0.670 113 V HN 0.746 nan 8.190 nan 0.000 0.461 114 A N -0.838 121.972 122.820 -0.017 0.000 1.902 114 A HA -0.163 4.157 4.320 0.000 0.000 0.217 114 A C 1.977 179.479 177.584 -0.136 0.000 1.181 114 A CA 2.098 54.064 52.037 -0.119 0.000 0.623 114 A CB -0.751 18.054 19.000 -0.324 0.000 0.818 114 A HN 0.590 nan 8.150 nan 0.000 0.443 115 F N -0.708 119.280 119.950 0.064 0.000 2.293 115 F HA -0.059 4.468 4.527 0.000 0.000 0.297 115 F C 2.354 178.163 175.800 0.015 0.000 1.089 115 F CA 0.937 58.959 58.000 0.035 0.000 1.377 115 F CB -0.251 38.771 39.000 0.037 0.000 1.051 115 F HN 0.008 nan 8.300 nan 0.000 0.511 116 V N 0.239 120.255 119.914 0.169 0.000 2.287 116 V HA -0.352 3.768 4.120 0.000 0.000 0.248 116 V C 2.585 178.694 176.094 0.026 0.000 1.053 116 V CA 2.009 64.351 62.300 0.069 0.000 1.027 116 V CB -1.262 30.580 31.823 0.032 0.000 0.646 116 V HN 0.367 nan 8.190 nan 0.000 0.447 117 A N -0.648 122.192 122.820 0.033 0.000 1.933 117 A HA -0.141 4.179 4.320 0.000 0.000 0.218 117 A C 2.368 179.922 177.584 -0.050 0.000 1.175 117 A CA 1.880 53.931 52.037 0.023 0.000 0.628 117 A CB -0.583 18.481 19.000 0.107 0.000 0.814 117 A HN 0.342 nan 8.150 nan 0.000 0.444 118 V N 0.022 119.878 119.914 -0.097 0.000 2.427 118 V HA -0.227 3.893 4.120 0.000 0.000 0.248 118 V C 2.358 178.404 176.094 -0.081 0.000 1.051 118 V CA 2.046 64.219 62.300 -0.211 0.000 1.048 118 V CB -0.673 31.034 31.823 -0.193 0.000 0.666 118 V HN 0.616 nan 8.190 nan 0.000 0.456 119 E N 0.079 120.276 120.200 -0.005 0.000 2.160 119 E HA -0.194 4.156 4.350 0.000 0.000 0.195 119 E C 2.241 178.831 176.600 -0.017 0.000 0.991 119 E CA 1.320 57.725 56.400 0.008 0.000 0.810 119 E CB -0.321 29.397 29.700 0.030 0.000 0.742 119 E HN 0.672 nan 8.360 nan 0.000 0.466 120 G N 1.411 110.192 108.800 -0.032 0.000 2.396 120 G HA2 -0.260 3.700 3.960 0.000 0.000 0.214 120 G HA3 -0.260 3.700 3.960 0.000 0.000 0.214 120 G C 1.232 176.108 174.900 -0.040 0.000 1.166 120 G CA 0.758 45.837 45.100 -0.035 0.000 0.793 120 G HN 0.425 nan 8.290 nan 0.000 0.533 121 N N -0.026 118.633 118.700 -0.069 0.000 2.381 121 N HA -0.057 4.683 4.740 0.000 0.000 0.182 121 N C 2.117 177.591 175.510 -0.059 0.000 1.025 121 N CA 0.286 53.293 53.050 -0.071 0.000 0.888 121 N CB -0.259 38.154 38.487 -0.124 0.000 0.965 121 N HN 0.200 nan 8.380 nan 0.000 0.438 122 R N 0.307 120.772 120.500 -0.058 0.000 2.148 122 R HA 0.106 4.446 4.340 0.000 0.000 0.227 122 R C 1.488 177.776 176.300 -0.020 0.000 1.103 122 R CA 0.922 57.000 56.100 -0.037 0.000 0.983 122 R CB -0.026 30.258 30.300 -0.026 0.000 0.874 122 R HN 0.361 nan 8.270 nan 0.000 0.451 123 L N -0.248 120.965 121.223 -0.017 0.000 2.693 123 L HA 0.202 4.542 4.340 0.000 0.000 0.235 123 L C 0.628 177.494 176.870 -0.007 0.000 1.127 123 L CA -0.293 54.542 54.840 -0.008 0.000 0.914 123 L CB 0.512 42.568 42.059 -0.004 0.000 1.193 123 L HN -0.045 nan 8.230 nan 0.000 0.502 124 S N 0.436 116.130 115.700 -0.010 0.000 2.489 124 S HA 0.324 4.794 4.470 0.000 0.000 0.277 124 S C 1.428 176.028 174.600 0.000 0.000 1.230 124 S CA -0.126 58.072 58.200 -0.004 0.000 1.053 124 S CB 1.685 64.884 63.200 -0.002 0.000 0.955 124 S HN 0.324 nan 8.310 nan 0.000 0.488 125 G N 2.932 111.735 108.800 0.004 0.000 2.479 125 G HA2 -0.170 3.790 3.960 0.000 0.000 0.220 125 G HA3 -0.170 3.790 3.960 0.000 0.000 0.220 125 G C 1.437 176.343 174.900 0.010 0.000 1.115 125 G CA 0.929 46.033 45.100 0.006 0.000 0.757 125 G HN 0.995 nan 8.290 nan 0.000 0.560 126 S N -1.394 114.314 115.700 0.014 0.000 2.503 126 S HA 0.378 4.848 4.470 0.000 0.000 0.217 126 S C 1.883 176.495 174.600 0.020 0.000 0.999 126 S CA 1.002 59.216 58.200 0.023 0.000 0.914 126 S CB 0.170 63.391 63.200 0.035 0.000 0.782 126 S HN 1.471 nan 8.310 nan 0.000 0.520 127 G N 0.566 109.372 108.800 0.010 0.000 2.176 127 G HA2 -0.190 3.770 3.960 0.000 0.000 0.253 127 G HA3 -0.190 3.770 3.960 0.000 0.000 0.253 127 G C -0.245 174.656 174.900 0.000 0.000 0.979 127 G CA 0.192 45.292 45.100 -0.000 0.000 0.641 127 G HN 0.516 nan 8.290 nan 0.000 0.530 128 I N 1.875 122.454 120.570 0.016 0.000 2.441 128 I HA 0.671 4.841 4.170 0.000 0.000 0.295 128 I C 0.475 176.609 176.117 0.028 0.000 0.994 128 I CA -0.552 60.765 61.300 0.029 0.000 1.144 128 I CB 2.137 40.175 38.000 0.065 0.000 1.314 128 I HN 0.357 nan 8.210 nan 0.000 0.445 129 S N 5.661 121.383 115.700 0.036 0.000 2.632 129 S HA 0.828 5.298 4.470 0.000 0.000 0.289 129 S C -0.705 173.923 174.600 0.046 0.000 1.115 129 S CA -0.850 57.366 58.200 0.027 0.000 0.889 129 S CB 1.779 64.982 63.200 0.004 0.000 1.116 129 S HN 0.368 nan 8.310 nan 0.000 0.486 130 I N 1.252 121.835 120.570 0.022 0.000 2.410 130 I HA 0.528 4.698 4.170 0.000 0.000 0.286 130 I C 0.330 176.440 176.117 -0.011 0.000 1.009 130 I CA -0.667 60.648 61.300 0.025 0.000 1.111 130 I CB 1.735 39.745 38.000 0.017 0.000 1.262 130 I HN 0.903 nan 8.210 nan 0.000 0.443 131 G N 7.360 116.169 108.800 0.014 0.000 2.343 131 G HA2 0.807 4.767 3.960 0.000 0.000 0.319 131 G HA3 0.807 4.767 3.960 0.000 0.000 0.319 131 G C -0.767 174.123 174.900 -0.017 0.000 1.126 131 G CA -0.389 44.702 45.100 -0.014 0.000 0.889 131 G HN 0.530 nan 8.290 nan 0.000 0.457 132 I N 1.199 121.717 120.570 -0.086 0.000 2.571 132 I HA 0.259 4.429 4.170 0.000 0.000 0.289 132 I C -0.179 175.906 176.117 -0.053 0.000 1.115 132 I CA -0.742 60.520 61.300 -0.063 0.000 1.045 132 I CB 2.297 40.209 38.000 -0.147 0.000 1.238 132 I HN 0.395 nan 8.210 nan 0.000 0.424 133 Q N 2.585 122.421 119.800 0.061 0.000 2.249 133 Q HA 0.350 4.690 4.340 0.000 0.000 0.226 133 Q C 0.866 176.989 176.000 0.205 0.000 0.983 133 Q CA -0.574 55.301 55.803 0.121 0.000 0.930 133 Q CB 1.398 30.216 28.738 0.134 0.000 1.193 133 Q HN 0.646 nan 8.270 nan 0.000 0.508 134 S N 0.590 116.425 115.700 0.224 0.000 2.399 134 S HA -0.164 4.306 4.470 0.000 0.000 0.231 134 S C 1.495 176.239 174.600 0.240 0.000 1.022 134 S CA 1.555 59.874 58.200 0.198 0.000 0.983 134 S CB -0.085 63.239 63.200 0.207 0.000 0.803 134 S HN 0.546 nan 8.310 nan 0.000 0.480 135 K N 0.395 120.913 120.400 0.197 0.000 2.439 135 K HA 0.163 4.483 4.320 0.000 0.000 0.197 135 K C 1.329 178.025 176.600 0.160 0.000 1.041 135 K CA 1.074 57.458 56.287 0.161 0.000 0.970 135 K CB -0.080 32.495 32.500 0.126 0.000 0.773 135 K HN 0.384 nan 8.250 nan 0.000 0.479 136 G N 0.515 109.430 108.800 0.192 0.000 2.284 136 G HA2 -0.212 3.748 3.960 0.000 0.000 0.201 136 G HA3 -0.212 3.748 3.960 0.000 0.000 0.201 136 G C 0.147 175.184 174.900 0.228 0.000 0.998 136 G CA -0.038 45.216 45.100 0.256 0.000 0.651 136 G HN 0.311 nan 8.290 nan 0.000 0.489 137 T N 2.374 117.011 114.554 0.138 0.000 2.933 137 T HA 0.454 4.804 4.350 0.000 0.000 0.306 137 T C 0.188 174.962 174.700 0.124 0.000 1.045 137 T CA 1.452 63.615 62.100 0.105 0.000 1.143 137 T CB 0.947 69.846 68.868 0.051 0.000 1.003 137 T HN 0.469 nan 8.240 nan 0.000 0.540 138 T N 2.190 116.832 114.554 0.146 0.000 2.956 138 T HA 0.593 4.943 4.350 0.000 0.000 0.312 138 T C -1.184 173.661 174.700 0.241 0.000 1.151 138 T CA -0.610 61.591 62.100 0.168 0.000 1.024 138 T CB 1.970 70.930 68.868 0.153 0.000 1.140 138 T HN 0.501 nan 8.240 nan 0.000 0.473 139 V N 3.356 123.371 119.914 0.169 0.000 2.888 139 V HA 0.631 4.751 4.120 0.000 0.000 0.309 139 V C -1.483 174.681 176.094 0.117 0.000 1.114 139 V CA -1.021 61.354 62.300 0.125 0.000 0.940 139 V CB 1.747 33.565 31.823 -0.009 0.000 1.021 139 V HN 0.877 nan 8.190 nan 0.000 0.426 140 I N 6.637 127.270 120.570 0.106 0.000 2.312 140 I HA 0.488 4.658 4.170 0.000 0.000 0.290 140 I C -0.330 175.768 176.117 -0.031 0.000 1.008 140 I CA -0.400 60.944 61.300 0.073 0.000 1.226 140 I CB 0.916 38.993 38.000 0.128 0.000 1.371 140 I HN 0.633 nan 8.210 nan 0.000 0.468 141 H N 5.721 124.752 119.070 -0.065 0.000 2.737 141 H HA 0.637 5.193 4.556 0.000 0.000 0.358 141 H C -1.105 174.162 175.328 -0.101 0.000 1.187 141 H CA -0.684 55.307 56.048 -0.096 0.000 1.221 141 H CB 2.242 31.957 29.762 -0.079 0.000 1.799 141 H HN 0.658 nan 8.280 nan 0.000 0.568 142 Q N 0.711 120.663 119.800 0.253 0.000 2.386 142 Q HA 0.333 4.673 4.340 0.000 0.000 0.274 142 Q C -1.223 174.774 176.000 -0.004 0.000 1.011 142 Q CA -1.015 54.815 55.803 0.045 0.000 0.867 142 Q CB 1.840 30.572 28.738 -0.011 0.000 1.409 142 Q HN 0.440 nan 8.270 nan 0.000 0.395 143 Q N 0.421 120.192 119.800 -0.049 0.000 2.310 143 Q HA 0.213 4.553 4.340 0.000 0.000 0.315 143 Q C 0.841 176.822 176.000 -0.032 0.000 1.081 143 Q CA 2.176 57.943 55.803 -0.060 0.000 0.981 143 Q CB 0.184 28.898 28.738 -0.040 0.000 1.184 143 Q HN 1.055 nan 8.270 nan 0.000 0.389 144 G N 1.191 109.971 108.800 -0.034 0.000 2.258 144 G HA2 -0.249 3.711 3.960 0.000 0.000 0.233 144 G HA3 -0.249 3.711 3.960 0.000 0.000 0.233 144 G C -0.299 174.602 174.900 0.002 0.000 1.006 144 G CA -0.318 44.774 45.100 -0.013 0.000 0.620 144 G HN 0.416 nan 8.290 nan 0.000 0.511 145 L N 2.716 123.953 121.223 0.023 0.000 2.426 145 L HA 0.484 4.824 4.340 0.000 0.000 0.271 145 L C -1.485 175.431 176.870 0.077 0.000 1.169 145 L CA -1.886 52.999 54.840 0.076 0.000 0.836 145 L CB 0.121 42.309 42.059 0.215 0.000 1.112 145 L HN -0.022 nan 8.230 nan 0.000 0.465 146 P HA 0.034 nan 4.420 nan 0.000 0.265 146 P C -1.983 175.359 177.300 0.070 0.000 1.187 146 P CA -0.779 62.341 63.100 0.034 0.000 0.766 146 P CB -0.039 31.666 31.700 0.007 0.000 0.820 147 P HA -0.126 nan 4.420 nan 0.000 0.217 147 P C 0.835 178.079 177.300 -0.094 0.000 1.148 147 P CA 1.517 64.567 63.100 -0.084 0.000 0.828 147 P CB -0.042 31.471 31.700 -0.311 0.000 0.783 148 L N -2.229 118.918 121.223 -0.126 0.000 2.700 148 L HA 0.188 4.528 4.340 0.000 0.000 0.234 148 L C 1.032 177.814 176.870 -0.147 0.000 1.156 148 L CA -0.060 54.686 54.840 -0.157 0.000 0.946 148 L CB -0.038 41.955 42.059 -0.110 0.000 1.216 148 L HN -0.072 nan 8.230 nan 0.000 0.493 149 S N 0.401 116.017 115.700 -0.141 0.000 2.747 149 S HA 0.612 5.082 4.470 0.000 0.000 0.300 149 S C -0.492 173.839 174.600 -0.448 0.000 1.121 149 S CA -0.588 57.494 58.200 -0.196 0.000 0.995 149 S CB 1.243 64.383 63.200 -0.101 0.000 1.113 149 S HN 0.506 nan 8.310 nan 0.000 0.547 150 N N 0.181 118.641 118.700 -0.399 0.000 3.179 150 N HA 0.214 4.954 4.740 0.000 0.000 0.250 150 N C -0.080 175.242 175.510 -0.313 0.000 1.507 150 N CA -0.699 52.038 53.050 -0.523 0.000 0.883 150 N CB 0.541 38.723 38.487 -0.508 0.000 1.435 150 N HN 0.404 nan 8.380 nan 0.000 0.532 151 L N -0.293 120.743 121.223 -0.311 0.000 2.084 151 L HA 0.204 4.544 4.340 0.000 0.000 0.202 151 L C 0.413 177.142 176.870 -0.235 0.000 1.074 151 L CA 1.168 55.803 54.840 -0.340 0.000 0.757 151 L CB -0.171 41.496 42.059 -0.654 0.000 0.918 151 L HN 0.546 nan 8.230 nan 0.000 0.444 152 E N -0.467 119.617 120.200 -0.195 0.000 2.367 152 E HA 0.566 4.916 4.350 0.000 0.000 0.273 152 E C -1.642 174.761 176.600 -0.327 0.000 0.903 152 E CA -0.712 55.552 56.400 -0.226 0.000 0.764 152 E CB 3.185 32.837 29.700 -0.079 0.000 1.252 152 E HN -0.154 nan 8.360 nan 0.000 0.446 153 L N 1.346 122.205 121.223 -0.607 0.000 2.409 153 L HA 0.553 4.893 4.340 0.000 0.000 0.262 153 L C -1.901 174.398 176.870 -0.952 0.000 0.992 153 L CA -0.398 54.123 54.840 -0.532 0.000 0.817 153 L CB 1.359 43.237 42.059 -0.301 0.000 1.350 153 L HN 0.502 nan 8.230 nan 0.000 0.411 154 F N 5.328 125.238 119.950 -0.067 0.000 2.453 154 F HA 0.463 4.990 4.527 0.000 0.000 0.358 154 F C -1.713 174.049 175.800 -0.063 0.000 1.129 154 F CA -1.169 56.787 58.000 -0.074 0.000 1.200 154 F CB 0.924 39.862 39.000 -0.103 0.000 1.431 154 F HN 0.396 nan 8.300 nan 0.000 0.503 155 P HA -0.003 nan 4.420 nan 0.000 0.249 155 P C -0.282 177.024 177.300 0.010 0.000 1.229 155 P CA 0.579 63.671 63.100 -0.013 0.000 0.788 155 P CB 0.478 32.147 31.700 -0.052 0.000 1.072 156 Q N -0.508 119.308 119.800 0.028 0.000 3.064 156 Q HA 0.477 4.817 4.340 0.000 0.000 0.258 156 Q C 0.986 176.991 176.000 0.008 0.000 0.972 156 Q CA -0.432 55.384 55.803 0.022 0.000 0.761 156 Q CB 1.183 29.936 28.738 0.025 0.000 1.281 156 Q HN -0.066 nan 8.270 nan 0.000 0.455 157 A N 2.445 125.267 122.820 0.003 0.000 1.915 157 A HA -0.181 4.139 4.320 0.000 0.000 0.220 157 A C -0.639 176.904 177.584 -0.068 0.000 1.198 157 A CA 1.742 53.773 52.037 -0.010 0.000 0.647 157 A CB -1.171 17.837 19.000 0.013 0.000 0.825 157 A HN 0.471 nan 8.150 nan 0.000 0.456 158 P HA -0.047 nan 4.420 nan 0.000 0.228 158 P C 0.934 178.176 177.300 -0.097 0.000 1.151 158 P CA 0.707 63.663 63.100 -0.239 0.000 0.770 158 P CB -0.085 31.327 31.700 -0.480 0.000 0.786 159 L N -2.239 118.956 121.223 -0.047 0.000 2.567 159 L HA 0.105 4.445 4.340 0.000 0.000 0.225 159 L C 0.926 177.763 176.870 -0.055 0.000 1.119 159 L CA -0.153 54.673 54.840 -0.023 0.000 0.871 159 L CB -0.414 41.647 42.059 0.003 0.000 1.036 159 L HN -0.037 nan 8.230 nan 0.000 0.459 160 L N 1.093 122.254 121.223 -0.104 0.000 2.410 160 L HA 0.130 4.470 4.340 0.000 0.000 0.273 160 L C 0.822 177.606 176.870 -0.143 0.000 1.152 160 L CA 0.082 54.782 54.840 -0.233 0.000 0.855 160 L CB 0.894 42.658 42.059 -0.490 0.000 1.129 160 L HN 0.185 nan 8.230 nan 0.000 0.463 161 T N -0.479 113.991 114.554 -0.140 0.000 2.938 161 T HA 0.393 4.743 4.350 0.000 0.000 0.285 161 T C 1.153 175.896 174.700 0.073 0.000 1.028 161 T CA -0.932 61.163 62.100 -0.009 0.000 1.005 161 T CB 1.183 70.047 68.868 -0.007 0.000 1.157 161 T HN 0.436 nan 8.240 nan 0.000 0.550 162 L N 0.330 121.634 121.223 0.134 0.000 2.083 162 L HA -0.087 4.253 4.340 0.000 0.000 0.209 162 L C 2.841 179.767 176.870 0.093 0.000 1.083 162 L CA 1.688 56.626 54.840 0.164 0.000 0.752 162 L CB -0.561 41.547 42.059 0.083 0.000 0.899 162 L HN 0.824 nan 8.230 nan 0.000 0.433 163 E N -0.869 119.352 120.200 0.034 0.000 2.106 163 E HA -0.164 4.186 4.350 0.000 0.000 0.192 163 E C 1.977 178.560 176.600 -0.028 0.000 0.984 163 E CA 1.629 58.032 56.400 0.005 0.000 0.806 163 E CB -0.194 29.503 29.700 -0.004 0.000 0.750 163 E HN 0.452 nan 8.360 nan 0.000 0.458 164 T N 0.589 115.098 114.554 -0.075 0.000 2.674 164 T HA -0.168 4.182 4.350 0.000 0.000 0.265 164 T C 1.513 176.076 174.700 -0.229 0.000 1.039 164 T CA 1.189 63.176 62.100 -0.188 0.000 1.150 164 T CB -0.511 68.172 68.868 -0.307 0.000 0.864 164 T HN 0.168 nan 8.240 nan 0.000 0.427 165 Y N 1.386 121.597 120.300 -0.148 0.000 2.315 165 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 165 Y C 2.646 178.477 175.900 -0.115 0.000 1.154 165 Y CA 0.852 58.861 58.100 -0.151 0.000 1.229 165 Y CB -0.357 38.051 38.460 -0.085 0.000 0.980 165 Y HN 0.061 nan 8.280 nan 0.000 0.540 166 R N -0.236 120.300 120.500 0.060 0.000 2.062 166 R HA -0.167 4.173 4.340 0.000 0.000 0.231 166 R C 2.212 178.506 176.300 -0.009 0.000 1.136 166 R CA 1.357 57.472 56.100 0.024 0.000 0.948 166 R CB -0.114 30.196 30.300 0.016 0.000 0.845 166 R HN 0.102 nan 8.270 nan 0.000 0.430 167 Q N 0.532 120.311 119.800 -0.034 0.000 2.152 167 Q HA -0.187 4.153 4.340 0.000 0.000 0.206 167 Q C 2.070 178.045 176.000 -0.041 0.000 0.985 167 Q CA 1.635 57.415 55.803 -0.039 0.000 0.863 167 Q CB -0.333 28.377 28.738 -0.046 0.000 0.904 167 Q HN 0.454 nan 8.270 nan 0.000 0.422 168 I N -0.364 120.148 120.570 -0.098 0.000 2.226 168 I HA -0.205 3.965 4.170 0.000 0.000 0.245 168 I C 2.216 178.334 176.117 0.003 0.000 1.100 168 I CA 1.296 62.541 61.300 -0.092 0.000 1.374 168 I CB -0.598 37.240 38.000 -0.269 0.000 1.057 168 I HN 0.256 nan 8.210 nan 0.000 0.413 169 G N 0.804 109.607 108.800 0.005 0.000 2.440 169 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 169 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 169 G C 1.673 176.584 174.900 0.018 0.000 1.154 169 G CA 1.187 46.298 45.100 0.020 0.000 0.767 169 G HN 0.375 nan 8.290 nan 0.000 0.552 170 K N 0.229 120.630 120.400 0.003 0.000 2.025 170 K HA -0.045 4.275 4.320 0.000 0.000 0.207 170 K C 2.236 178.820 176.600 -0.027 0.000 1.049 170 K CA 1.376 57.656 56.287 -0.012 0.000 0.933 170 K CB -0.239 32.249 32.500 -0.020 0.000 0.714 170 K HN 0.148 nan 8.250 nan 0.000 0.438 171 N N 0.623 119.312 118.700 -0.019 0.000 2.309 171 N HA -0.056 4.684 4.740 0.000 0.000 0.182 171 N C 1.438 176.928 175.510 -0.033 0.000 1.018 171 N CA 1.105 54.101 53.050 -0.091 0.000 0.876 171 N CB -0.203 38.275 38.487 -0.015 0.000 0.972 171 N HN 0.386 nan 8.380 nan 0.000 0.434 172 A N 0.761 123.665 122.820 0.139 0.000 1.858 172 A HA -0.020 4.300 4.320 0.000 0.000 0.216 172 A C 2.326 180.001 177.584 0.152 0.000 1.190 172 A CA 1.915 54.099 52.037 0.244 0.000 0.617 172 A CB -1.135 17.959 19.000 0.157 0.000 0.827 172 A HN 0.288 nan 8.150 nan 0.000 0.443 173 A N -0.184 122.673 122.820 0.061 0.000 1.873 173 A HA -0.248 4.072 4.320 0.000 0.000 0.218 173 A C 2.219 179.808 177.584 0.008 0.000 1.193 173 A CA 2.049 54.106 52.037 0.032 0.000 0.629 173 A CB -0.543 18.463 19.000 0.009 0.000 0.826 173 A HN 0.534 nan 8.150 nan 0.000 0.447 174 R N -1.888 118.576 120.500 -0.059 0.000 2.091 174 R HA -0.169 4.171 4.340 0.000 0.000 0.238 174 R C 2.016 178.263 176.300 -0.088 0.000 1.136 174 R CA 1.889 57.920 56.100 -0.115 0.000 0.959 174 R CB -0.578 29.594 30.300 -0.213 0.000 0.856 174 R HN 0.670 nan 8.270 nan 0.000 0.437 175 Y N 0.076 120.386 120.300 0.016 0.000 2.181 175 Y HA -0.167 4.383 4.550 0.000 0.000 0.288 175 Y C 2.436 178.345 175.900 0.014 0.000 1.146 175 Y CA 1.042 59.152 58.100 0.016 0.000 1.164 175 Y CB -0.754 37.719 38.460 0.022 0.000 0.982 175 Y HN 0.122 nan 8.280 nan 0.000 0.515 176 A N 0.055 122.977 122.820 0.169 0.000 1.940 176 A HA -0.224 4.096 4.320 0.000 0.000 0.219 176 A C 1.958 179.581 177.584 0.065 0.000 1.176 176 A CA 1.758 53.853 52.037 0.097 0.000 0.631 176 A CB -0.587 18.456 19.000 0.070 0.000 0.814 176 A HN 0.372 nan 8.150 nan 0.000 0.446 177 K N -1.032 119.397 120.400 0.048 0.000 2.569 177 K HA 0.050 4.370 4.320 0.000 0.000 0.193 177 K C 0.040 176.660 176.600 0.034 0.000 1.026 177 K CA 0.001 56.305 56.287 0.027 0.000 1.093 177 K CB 0.189 32.692 32.500 0.006 0.000 0.849 177 K HN 0.253 nan 8.250 nan 0.000 0.509 178 R N -0.074 120.464 120.500 0.062 0.000 3.875 178 R HA -0.185 4.155 4.340 0.000 0.000 0.321 178 R C -0.966 175.366 176.300 0.053 0.000 1.196 178 R CA 0.942 57.082 56.100 0.067 0.000 0.868 178 R CB -2.917 27.409 30.300 0.043 0.000 1.333 178 R HN 0.496 nan 8.270 nan 0.000 0.522 179 E N 0.043 120.260 120.200 0.029 0.000 2.250 179 E HA 0.401 4.751 4.350 0.000 0.000 0.269 179 E C 0.155 176.739 176.600 -0.026 0.000 1.018 179 E CA -0.253 56.139 56.400 -0.013 0.000 0.873 179 E CB 1.114 30.781 29.700 -0.054 0.000 1.134 179 E HN 0.196 nan 8.360 nan 0.000 0.403 180 S N 1.737 117.420 115.700 -0.029 0.000 2.457 180 S HA 0.302 4.772 4.470 0.000 0.000 0.216 180 S C -2.063 172.480 174.600 -0.095 0.000 1.392 180 S CA -1.407 56.786 58.200 -0.012 0.000 1.102 180 S CB -0.039 63.192 63.200 0.051 0.000 1.114 180 S HN 0.254 nan 8.310 nan 0.000 0.484 181 P HA 0.139 nan 4.420 nan 0.000 0.269 181 P C -0.380 176.858 177.300 -0.104 0.000 1.215 181 P CA -0.276 62.699 63.100 -0.208 0.000 0.780 181 P CB 0.442 31.933 31.700 -0.348 0.000 0.898 182 Q N 2.612 122.377 119.800 -0.058 0.000 2.274 182 Q HA 0.137 4.477 4.340 0.000 0.000 0.280 182 Q C -2.093 173.909 176.000 0.004 0.000 1.047 182 Q CA -1.176 54.617 55.803 -0.016 0.000 0.907 182 Q CB -0.435 28.296 28.738 -0.011 0.000 1.171 182 Q HN 0.271 nan 8.270 nan 0.000 0.381 183 P HA -0.132 nan 4.420 nan 0.000 0.264 183 P C -0.938 176.411 177.300 0.080 0.000 1.179 183 P CA 0.033 63.182 63.100 0.082 0.000 0.763 183 P CB 0.408 32.140 31.700 0.054 0.000 0.806 184 V N 6.012 126.015 119.914 0.148 0.000 2.720 184 V HA -0.045 4.075 4.120 0.000 0.000 0.307 184 V C -1.617 174.554 176.094 0.128 0.000 1.071 184 V CA -0.577 61.820 62.300 0.162 0.000 1.199 184 V CB -0.765 31.228 31.823 0.284 0.000 0.900 184 V HN 0.622 nan 8.190 nan 0.000 0.494 185 P HA 0.112 nan 4.420 nan 0.000 0.269 185 P C -0.142 177.191 177.300 0.055 0.000 1.215 185 P CA -0.080 63.049 63.100 0.048 0.000 0.780 185 P CB 0.154 31.873 31.700 0.031 0.000 0.898 186 T N 3.079 117.644 114.554 0.020 0.000 2.769 186 T HA 0.224 4.574 4.350 0.000 0.000 0.293 186 T C 0.193 174.902 174.700 0.015 0.000 0.931 186 T CA -0.016 62.086 62.100 0.003 0.000 1.139 186 T CB -0.437 68.418 68.868 -0.021 0.000 0.881 186 T HN 0.166 nan 8.240 nan 0.000 0.532 187 L N 4.628 125.868 121.223 0.028 0.000 2.265 187 L HA 0.535 4.875 4.340 0.000 0.000 0.289 187 L C 0.220 177.100 176.870 0.017 0.000 1.033 187 L CA -0.707 54.149 54.840 0.027 0.000 0.814 187 L CB 0.735 42.818 42.059 0.040 0.000 1.203 187 L HN 0.562 nan 8.230 nan 0.000 0.423 188 N N 1.885 120.592 118.700 0.013 0.000 2.336 188 N HA 0.365 5.105 4.740 0.000 0.000 0.290 188 N C -1.904 173.617 175.510 0.018 0.000 1.058 188 N CA -0.532 52.524 53.050 0.010 0.000 0.865 188 N CB 2.168 40.654 38.487 -0.001 0.000 1.581 188 N HN 0.444 nan 8.380 nan 0.000 0.480 189 D N 1.528 121.944 120.400 0.026 0.000 2.686 189 D HA 0.127 4.767 4.640 0.000 0.000 0.249 189 D C 0.437 176.757 176.300 0.033 0.000 1.260 189 D CA -0.381 53.638 54.000 0.032 0.000 0.910 189 D CB 1.421 42.249 40.800 0.047 0.000 1.323 189 D HN 0.570 nan 8.370 nan 0.000 0.561 190 Q N 3.207 123.021 119.800 0.023 0.000 2.500 190 Q HA -0.072 4.269 4.340 0.000 0.000 0.213 190 Q C 0.397 176.411 176.000 0.023 0.000 0.974 190 Q CA 0.608 56.423 55.803 0.020 0.000 0.918 190 Q CB 0.077 28.822 28.738 0.012 0.000 0.980 190 Q HN 0.464 nan 8.270 nan 0.000 0.505 191 M N -0.165 119.453 119.600 0.029 0.000 2.371 191 M HA 0.266 4.746 4.480 0.000 0.000 0.246 191 M C 1.613 177.940 176.300 0.045 0.000 1.103 191 M CA 0.226 55.540 55.300 0.024 0.000 1.010 191 M CB 0.002 32.609 32.600 0.012 0.000 1.457 191 M HN 0.281 nan 8.290 nan 0.000 0.486 192 A N 1.107 123.976 122.820 0.082 0.000 1.877 192 A HA -0.185 4.135 4.320 0.000 0.000 0.216 192 A C 2.316 179.994 177.584 0.155 0.000 1.186 192 A CA 1.901 54.035 52.037 0.162 0.000 0.620 192 A CB -0.556 18.529 19.000 0.142 0.000 0.822 192 A HN 0.510 nan 8.150 nan 0.000 0.443 193 R N -0.055 120.499 120.500 0.090 0.000 2.070 193 R HA -0.100 4.240 4.340 0.000 0.000 0.233 193 R C -0.875 175.451 176.300 0.044 0.000 1.137 193 R CA 1.885 58.030 56.100 0.074 0.000 0.945 193 R CB -1.436 28.892 30.300 0.047 0.000 0.845 193 R HN 0.339 nan 8.270 nan 0.000 0.430 194 P HA -0.170 nan 4.420 nan 0.000 0.216 194 P C 0.526 177.785 177.300 -0.068 0.000 1.150 194 P CA 1.755 64.845 63.100 -0.017 0.000 0.843 194 P CB -0.025 31.665 31.700 -0.018 0.000 0.787 195 K N -2.856 117.475 120.400 -0.115 0.000 2.167 195 K HA -0.038 4.282 4.320 0.000 0.000 0.203 195 K C 1.035 177.330 176.600 -0.509 0.000 1.052 195 K CA 1.114 57.185 56.287 -0.360 0.000 0.956 195 K CB 0.035 32.226 32.500 -0.515 0.000 0.735 195 K HN 0.209 nan 8.250 nan 0.000 0.451 196 Y N -1.039 119.275 120.300 0.024 0.000 2.476 196 Y HA 0.092 4.642 4.550 0.000 0.000 0.261 196 Y C 1.807 177.726 175.900 0.033 0.000 1.077 196 Y CA -0.525 57.593 58.100 0.030 0.000 1.240 196 Y CB 0.276 38.755 38.460 0.033 0.000 1.317 196 Y HN -0.020 nan 8.280 nan 0.000 0.540 197 Q N 1.113 121.005 119.800 0.154 0.000 2.096 197 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 197 Q C 2.223 178.282 176.000 0.098 0.000 0.982 197 Q CA 2.179 58.048 55.803 0.110 0.000 0.850 197 Q CB -0.041 28.740 28.738 0.071 0.000 0.901 197 Q HN 0.417 nan 8.270 nan 0.000 0.422 198 A N 1.049 123.916 122.820 0.078 0.000 1.877 198 A HA -0.180 4.140 4.320 0.000 0.000 0.216 198 A C 2.054 179.694 177.584 0.094 0.000 1.186 198 A CA 1.516 53.595 52.037 0.070 0.000 0.620 198 A CB -0.478 18.549 19.000 0.045 0.000 0.822 198 A HN 0.281 nan 8.150 nan 0.000 0.443 199 K N -0.149 120.323 120.400 0.120 0.000 2.074 199 K HA -0.161 4.159 4.320 0.000 0.000 0.209 199 K C 2.471 179.156 176.600 0.143 0.000 1.048 199 K CA 1.529 57.903 56.287 0.145 0.000 0.926 199 K CB -0.388 32.250 32.500 0.229 0.000 0.713 199 K HN 0.520 nan 8.250 nan 0.000 0.444 200 S N 0.677 116.467 115.700 0.151 0.000 2.356 200 S HA -0.158 4.312 4.470 0.000 0.000 0.223 200 S C 2.118 176.805 174.600 0.144 0.000 1.032 200 S CA 1.415 59.694 58.200 0.131 0.000 1.005 200 S CB -0.181 63.083 63.200 0.108 0.000 0.867 200 S HN 0.348 nan 8.310 nan 0.000 0.449 201 A N 1.326 124.223 122.820 0.129 0.000 1.903 201 A HA -0.120 4.200 4.320 0.000 0.000 0.219 201 A C 2.191 179.862 177.584 0.144 0.000 1.191 201 A CA 1.971 54.092 52.037 0.139 0.000 0.638 201 A CB -0.982 18.079 19.000 0.102 0.000 0.823 201 A HN 0.636 nan 8.150 nan 0.000 0.451 202 I N -0.539 120.101 120.570 0.116 0.000 2.252 202 I HA -0.219 3.951 4.170 0.000 0.000 0.245 202 I C 2.361 178.544 176.117 0.109 0.000 1.102 202 I CA 0.907 62.266 61.300 0.097 0.000 1.385 202 I CB -0.181 37.868 38.000 0.081 0.000 1.064 202 I HN 0.310 nan 8.210 nan 0.000 0.414 203 L N -0.502 120.799 121.223 0.130 0.000 2.046 203 L HA -0.280 4.060 4.340 0.000 0.000 0.208 203 L C 2.681 179.655 176.870 0.172 0.000 1.077 203 L CA 1.542 56.464 54.840 0.137 0.000 0.747 203 L CB -0.940 41.201 42.059 0.137 0.000 0.896 203 L HN 0.394 nan 8.230 nan 0.000 0.432 204 H N 0.380 119.504 119.070 0.090 0.000 2.389 204 H HA -0.130 4.426 4.556 0.000 0.000 0.299 204 H C 2.418 177.803 175.328 0.094 0.000 1.081 204 H CA 1.511 57.614 56.048 0.093 0.000 1.345 204 H CB 0.244 30.056 29.762 0.084 0.000 1.393 204 H HN 0.273 nan 8.280 nan 0.000 0.520 205 I N 0.901 121.476 120.570 0.007 0.000 2.264 205 I HA -0.296 3.874 4.170 0.000 0.000 0.248 205 I C 2.446 178.547 176.117 -0.026 0.000 1.111 205 I CA 1.337 62.608 61.300 -0.048 0.000 1.382 205 I CB -0.117 37.895 38.000 0.021 0.000 1.060 205 I HN 0.269 nan 8.210 nan 0.000 0.418 206 K N 0.454 120.881 120.400 0.046 0.000 2.001 206 K HA -0.236 4.084 4.320 0.000 0.000 0.208 206 K C 2.028 178.751 176.600 0.204 0.000 1.048 206 K CA 1.603 57.960 56.287 0.116 0.000 0.932 206 K CB -0.245 32.333 32.500 0.130 0.000 0.715 206 K HN 0.271 nan 8.250 nan 0.000 0.437 207 E N 0.630 120.921 120.200 0.151 0.000 2.209 207 E HA -0.161 4.189 4.350 0.000 0.000 0.196 207 E C 1.388 178.113 176.600 0.208 0.000 0.993 207 E CA 1.368 57.886 56.400 0.198 0.000 0.819 207 E CB 0.095 29.882 29.700 0.144 0.000 0.745 207 E HN 0.136 nan 8.360 nan 0.000 0.477 208 T N 0.847 115.407 114.554 0.009 0.000 2.915 208 T HA -0.066 4.284 4.350 0.000 0.000 0.269 208 T C 1.388 176.082 174.700 -0.010 0.000 1.071 208 T CA 0.841 62.904 62.100 -0.060 0.000 1.132 208 T CB 0.007 68.740 68.868 -0.224 0.000 0.878 208 T HN 0.100 nan 8.240 nan 0.000 0.479 209 K N 1.020 121.398 120.400 -0.036 0.000 2.360 209 K HA -0.055 4.265 4.320 0.000 0.000 0.201 209 K C 0.919 177.310 176.600 -0.348 0.000 1.046 209 K CA 1.119 57.268 56.287 -0.230 0.000 0.940 209 K CB -0.465 31.809 32.500 -0.376 0.000 0.748 209 K HN 0.576 nan 8.250 nan 0.000 0.465 210 Y N -0.086 120.238 120.300 0.040 0.000 2.485 210 Y HA 0.129 4.679 4.550 0.000 0.000 0.260 210 Y C 0.638 176.616 175.900 0.129 0.000 1.173 210 Y CA -0.614 57.538 58.100 0.086 0.000 1.252 210 Y CB 0.422 38.944 38.460 0.102 0.000 1.123 210 Y HN -0.337 nan 8.280 nan 0.000 0.524 211 V N 2.255 122.273 119.914 0.175 0.000 2.599 211 V HA 0.088 4.208 4.120 0.000 0.000 0.300 211 V C 0.016 176.188 176.094 0.129 0.000 1.034 211 V CA -0.183 62.208 62.300 0.151 0.000 1.115 211 V CB 1.017 32.886 31.823 0.076 0.000 0.934 211 V HN 0.076 nan 8.190 nan 0.000 0.485 212 V N 3.935 123.949 119.914 0.167 0.000 2.569 212 V HA 0.472 4.592 4.120 0.000 0.000 0.301 212 V C -0.056 176.075 176.094 0.063 0.000 1.044 212 V CA -0.288 62.056 62.300 0.075 0.000 0.874 212 V CB 1.882 33.717 31.823 0.021 0.000 1.002 212 V HN 0.835 nan 8.190 nan 0.000 0.424 213 T N 5.242 119.812 114.554 0.025 0.000 2.934 213 T HA 0.438 4.788 4.350 0.000 0.000 0.306 213 T C 1.425 176.131 174.700 0.009 0.000 1.042 213 T CA 1.880 63.987 62.100 0.013 0.000 1.145 213 T CB 0.434 69.298 68.868 -0.006 0.000 0.982 213 T HN 2.376 nan 8.240 nan 0.000 0.544 214 G N 3.321 112.130 108.800 0.014 0.000 2.196 214 G HA2 -0.302 3.658 3.960 0.000 0.000 0.268 214 G HA3 -0.302 3.658 3.960 0.000 0.000 0.268 214 G C 0.180 175.088 174.900 0.014 0.000 0.975 214 G CA 0.889 45.995 45.100 0.010 0.000 0.648 214 G HN 0.844 nan 8.290 nan 0.000 0.538 215 K N 0.892 121.305 120.400 0.021 0.000 2.276 215 K HA 0.403 4.723 4.320 0.000 0.000 0.285 215 K C 0.355 177.009 176.600 0.091 0.000 1.062 215 K CA -0.704 55.577 56.287 -0.010 0.000 0.918 215 K CB 0.177 32.594 32.500 -0.139 0.000 1.055 215 K HN 0.145 nan 8.250 nan 0.000 0.477 216 N N 4.746 123.485 118.700 0.066 0.000 2.453 216 N HA 0.135 4.875 4.740 0.000 0.000 0.253 216 N C -2.507 173.138 175.510 0.225 0.000 1.252 216 N CA -1.446 51.671 53.050 0.112 0.000 0.917 216 N CB 0.340 38.862 38.487 0.058 0.000 1.117 216 N HN 0.489 nan 8.380 nan 0.000 0.442 217 P HA 0.028 nan 4.420 nan 0.000 0.271 217 P C -0.845 176.563 177.300 0.179 0.000 1.216 217 P CA -0.068 63.156 63.100 0.206 0.000 0.771 217 P CB 0.602 32.346 31.700 0.074 0.000 0.864 218 Q N 1.765 121.711 119.800 0.245 0.000 2.279 218 Q HA 0.177 4.517 4.340 0.000 0.000 0.256 218 Q C 0.134 176.177 176.000 0.071 0.000 0.937 218 Q CA -0.389 55.517 55.803 0.173 0.000 0.933 218 Q CB 1.194 30.089 28.738 0.262 0.000 1.189 218 Q HN 0.463 nan 8.270 nan 0.000 0.417 219 E N 2.320 122.547 120.200 0.045 0.000 2.413 219 E HA 0.168 4.518 4.350 0.000 0.000 0.263 219 E C -1.085 175.522 176.600 0.011 0.000 1.015 219 E CA 0.261 56.671 56.400 0.017 0.000 0.916 219 E CB 0.476 30.184 29.700 0.015 0.000 0.947 219 E HN 0.405 nan 8.360 nan 0.000 0.440 220 L N 3.565 124.783 121.223 -0.008 0.000 2.388 220 L HA 0.513 4.853 4.340 0.000 0.000 0.264 220 L C -0.284 176.577 176.870 -0.016 0.000 0.998 220 L CA -1.006 53.822 54.840 -0.019 0.000 0.817 220 L CB 1.992 44.021 42.059 -0.051 0.000 1.338 220 L HN 0.474 nan 8.230 nan 0.000 0.414 221 R N 2.362 122.853 120.500 -0.015 0.000 2.295 221 R HA 0.631 4.971 4.340 0.000 0.000 0.324 221 R C -1.180 175.121 176.300 0.002 0.000 0.968 221 R CA -0.384 55.716 56.100 0.000 0.000 0.837 221 R CB 1.534 31.838 30.300 0.008 0.000 1.133 221 R HN 0.443 nan 8.270 nan 0.000 0.450 222 V N 0.000 119.935 119.914 0.035 0.000 2.409 222 V HA 0.000 4.120 4.120 0.000 0.000 0.244 222 V CA 0.000 62.359 62.300 0.098 0.000 1.235 222 V CB 0.000 31.919 31.823 0.160 0.000 1.184 222 V HN 0.000 nan 8.190 nan 0.000 0.556