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 2q8b_1_A DATA FIRST_RESID 105 DATA SEQUENCE YMGNPWTEYM AKYDIEEVHG SGIRVDLGED AEVAGTQYRL PSGKcPVFGK DATA SEQUENCE GIIIENSNTT FLTPVATGNQ YLKDGGFAFP PTEPLMSPMT LDEMRHFYKD DATA SEQUENCE NKYVKNLDEL TLcSRHAGNM IPDNDKNSNY KYPAVYDDKD KKcHILYIAA DATA SEQUENCE QENNGPRYcX XXXXXXXXMF cFRPAKDISF QNYTYLSKNV VDNWEKVcPR DATA SEQUENCE KNLQNAKFGL WVDGNcEDIP HVNEFPAIDL FEcNKLVFEL SASDQPKQYE DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXDRYKSHG KGYNWGNYNT DATA SEQUENCE ETQKcEIFNV KPTcLINNSS YIATTALSHP IEVE 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 105 Y HA 0.000 nan 4.550 nan 0.000 0.201 105 Y C 0.000 175.964 175.900 0.107 0.000 1.272 105 Y CA 0.000 58.130 58.100 0.051 0.000 1.940 105 Y CB 0.000 38.483 38.460 0.038 0.000 1.050 106 M N 1.077 120.894 119.600 0.361 0.000 2.235 106 M HA 0.664 5.141 4.480 -0.004 0.000 0.351 106 M C 0.610 177.188 176.300 0.464 0.000 1.178 106 M CA 0.174 55.690 55.300 0.361 0.000 1.143 106 M CB -0.377 32.476 32.600 0.421 0.000 1.530 106 M HN 0.847 nan 8.290 nan 0.000 0.461 107 G N 1.420 110.389 108.800 0.281 0.000 2.569 107 G HA2 0.388 4.345 3.960 -0.004 0.000 0.249 107 G HA3 0.388 4.345 3.960 -0.004 0.000 0.249 107 G C 0.187 175.084 174.900 -0.005 0.000 1.216 107 G CA -0.425 44.782 45.100 0.178 0.000 0.845 107 G HN 1.083 nan 8.290 nan 0.000 0.568 108 N N 1.195 119.693 118.700 -0.337 0.000 2.405 108 N HA 0.197 4.935 4.740 -0.004 0.000 0.260 108 N C -1.123 174.052 175.510 -0.560 0.000 1.152 108 N CA -2.036 50.421 53.050 -0.988 0.000 0.948 108 N CB 1.568 39.472 38.487 -0.971 0.000 1.111 108 N HN 0.152 nan 8.380 nan 0.000 0.485 109 P HA 0.080 nan 4.420 nan 0.000 0.249 109 P C 0.405 177.389 177.300 -0.526 0.000 1.229 109 P CA 0.435 63.240 63.100 -0.491 0.000 0.788 109 P CB -0.018 31.362 31.700 -0.534 0.000 1.072 110 W N 0.241 121.342 121.300 -0.332 0.000 3.256 110 W HA 0.090 4.747 4.660 -0.004 0.000 0.269 110 W C 1.992 178.506 176.519 -0.008 0.000 1.310 110 W CA 0.397 57.653 57.345 -0.149 0.000 1.673 110 W CB -0.884 28.483 29.460 -0.155 0.000 1.115 110 W HN -0.145 nan 8.180 nan 0.000 0.686 111 T N 0.783 115.383 114.554 0.076 0.000 2.607 111 T HA -0.304 4.044 4.350 -0.004 0.000 0.267 111 T C 2.108 176.885 174.700 0.128 0.000 1.049 111 T CA 2.619 64.767 62.100 0.080 0.000 1.162 111 T CB -0.681 68.187 68.868 -0.001 0.000 0.863 111 T HN 0.398 nan 8.240 nan 0.000 0.424 112 E N 0.562 120.823 120.200 0.102 0.000 2.077 112 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 112 E C 1.789 178.491 176.600 0.171 0.000 0.989 112 E CA 1.543 58.004 56.400 0.102 0.000 0.800 112 E CB -1.391 28.345 29.700 0.061 0.000 0.746 112 E HN 0.795 nan 8.360 nan 0.000 0.452 113 Y N 0.042 120.415 120.300 0.122 0.000 2.165 113 Y HA -0.150 4.398 4.550 -0.004 0.000 0.286 113 Y C 2.213 178.299 175.900 0.311 0.000 1.155 113 Y CA 2.090 60.321 58.100 0.218 0.000 1.164 113 Y CB 0.132 38.770 38.460 0.297 0.000 0.978 113 Y HN 0.178 nan 8.280 nan 0.000 0.513 114 M N -0.355 119.577 119.600 0.555 0.000 2.561 114 M HA 0.133 4.610 4.480 -0.004 0.000 0.238 114 M C 2.176 178.654 176.300 0.297 0.000 1.131 114 M CA 0.787 56.426 55.300 0.565 0.000 1.046 114 M CB -1.127 31.767 32.600 0.490 0.000 1.532 114 M HN 0.461 nan 8.290 nan 0.000 0.497 115 A N 1.871 124.778 122.820 0.147 0.000 1.933 115 A HA -0.197 4.121 4.320 -0.004 0.000 0.218 115 A C 2.140 179.729 177.584 0.008 0.000 1.175 115 A CA 1.848 53.930 52.037 0.075 0.000 0.628 115 A CB -0.565 18.464 19.000 0.049 0.000 0.814 115 A HN 0.650 nan 8.150 nan 0.000 0.444 116 K N -1.585 118.720 120.400 -0.158 0.000 2.504 116 K HA -0.062 4.255 4.320 -0.004 0.000 0.195 116 K C 0.798 177.207 176.600 -0.319 0.000 1.036 116 K CA 1.223 57.343 56.287 -0.278 0.000 0.984 116 K CB -0.399 31.846 32.500 -0.425 0.000 0.788 116 K HN 0.594 nan 8.250 nan 0.000 0.488 117 Y N 0.824 121.248 120.300 0.207 0.000 2.457 117 Y HA 0.105 4.653 4.550 -0.004 0.000 0.263 117 Y C 0.388 176.494 175.900 0.344 0.000 1.164 117 Y CA -0.709 57.559 58.100 0.280 0.000 1.274 117 Y CB 0.383 38.977 38.460 0.223 0.000 1.097 117 Y HN 0.069 nan 8.280 nan 0.000 0.523 118 D N 1.256 121.839 120.400 0.306 0.000 2.619 118 D HA 0.101 4.738 4.640 -0.004 0.000 0.224 118 D C 1.104 177.571 176.300 0.279 0.000 1.133 118 D CA 0.219 54.389 54.000 0.283 0.000 1.017 118 D CB -0.350 40.551 40.800 0.168 0.000 1.077 118 D HN 0.329 nan 8.370 nan 0.000 0.503 119 I N 0.786 121.575 120.570 0.366 0.000 2.264 119 I HA -0.240 3.927 4.170 -0.004 0.000 0.248 119 I C 2.286 178.520 176.117 0.195 0.000 1.111 119 I CA 0.864 62.285 61.300 0.202 0.000 1.382 119 I CB 0.033 38.007 38.000 -0.043 0.000 1.060 119 I HN 0.385 nan 8.210 nan 0.000 0.418 120 E N 0.497 120.829 120.200 0.219 0.000 2.070 120 E HA -0.324 4.024 4.350 -0.004 0.000 0.197 120 E C 2.019 178.702 176.600 0.138 0.000 1.004 120 E CA 1.876 58.379 56.400 0.172 0.000 0.805 120 E CB 0.065 29.870 29.700 0.175 0.000 0.744 120 E HN 0.367 nan 8.360 nan 0.000 0.451 121 E N -0.225 120.058 120.200 0.137 0.000 2.046 121 E HA -0.131 4.216 4.350 -0.004 0.000 0.190 121 E C 2.034 178.696 176.600 0.103 0.000 0.982 121 E CA 1.553 58.015 56.400 0.103 0.000 0.800 121 E CB 0.085 29.842 29.700 0.095 0.000 0.756 121 E HN 0.233 nan 8.360 nan 0.000 0.449 122 V N -1.620 118.372 119.914 0.130 0.000 2.725 122 V HA 0.084 4.201 4.120 -0.004 0.000 0.247 122 V C 2.173 178.367 176.094 0.168 0.000 1.058 122 V CA 1.814 64.194 62.300 0.132 0.000 1.080 122 V CB -0.320 31.579 31.823 0.127 0.000 0.713 122 V HN 0.319 nan 8.190 nan 0.000 0.465 123 H N 1.097 120.209 119.070 0.070 0.000 2.393 123 H HA 0.408 4.962 4.556 -0.004 0.000 0.307 123 H C 1.807 177.168 175.328 0.054 0.000 1.038 123 H CA 1.267 57.348 56.048 0.056 0.000 1.351 123 H CB 0.271 30.055 29.762 0.037 0.000 1.464 123 H HN 0.538 nan 8.280 nan 0.000 0.575 124 G N 0.102 108.928 108.800 0.043 0.000 2.168 124 G HA2 -0.276 3.681 3.960 -0.004 0.000 0.257 124 G HA3 -0.276 3.681 3.960 -0.004 0.000 0.257 124 G C 0.304 175.184 174.900 -0.033 0.000 0.997 124 G CA 0.932 46.044 45.100 0.020 0.000 0.708 124 G HN 0.715 nan 8.290 nan 0.000 0.520 125 S N -1.948 113.668 115.700 -0.140 0.000 2.705 125 S HA 0.777 5.245 4.470 -0.004 0.000 0.280 125 S C 0.740 175.367 174.600 0.046 0.000 1.174 125 S CA 0.510 58.642 58.200 -0.115 0.000 0.823 125 S CB 1.014 64.079 63.200 -0.225 0.000 1.162 125 S HN 1.586 nan 8.310 nan 0.000 0.487 126 G N 0.592 109.401 108.800 0.015 0.000 2.630 126 G HA2 0.381 4.339 3.960 -0.004 0.000 0.236 126 G HA3 0.381 4.339 3.960 -0.004 0.000 0.236 126 G C 0.374 175.352 174.900 0.129 0.000 1.248 126 G CA -0.000 45.119 45.100 0.031 0.000 0.844 126 G HN 0.628 nan 8.290 nan 0.000 0.588 127 I N -0.290 120.270 120.570 -0.017 0.000 3.345 127 I HA 0.146 4.313 4.170 -0.004 0.000 0.258 127 I C 2.700 178.703 176.117 -0.190 0.000 1.134 127 I CA -0.281 60.974 61.300 -0.075 0.000 1.457 127 I CB -0.156 37.734 38.000 -0.183 0.000 1.425 127 I HN 0.535 nan 8.210 nan 0.000 0.461 128 R N 1.014 121.230 120.500 -0.472 0.000 2.082 128 R HA -0.059 4.279 4.340 -0.004 0.000 0.234 128 R C 0.122 176.236 176.300 -0.310 0.000 1.136 128 R CA 1.271 56.918 56.100 -0.756 0.000 0.935 128 R CB 0.114 29.937 30.300 -0.795 0.000 0.842 128 R HN 0.106 nan 8.270 nan 0.000 0.430 129 V N 1.614 121.406 119.914 -0.202 0.000 2.409 129 V HA 0.147 4.264 4.120 -0.004 0.000 0.291 129 V C -1.013 175.048 176.094 -0.054 0.000 1.020 129 V CA -0.856 61.382 62.300 -0.104 0.000 0.848 129 V CB 1.499 33.285 31.823 -0.062 0.000 0.990 129 V HN 0.177 nan 8.190 nan 0.000 0.430 130 D N 5.446 125.839 120.400 -0.011 0.000 2.441 130 D HA 0.482 5.120 4.640 -0.004 0.000 0.231 130 D C -0.451 175.876 176.300 0.046 0.000 1.073 130 D CA -0.152 53.872 54.000 0.041 0.000 0.850 130 D CB 1.070 41.945 40.800 0.125 0.000 1.062 130 D HN 0.475 nan 8.370 nan 0.000 0.524 131 L N 3.547 124.776 121.223 0.009 0.000 2.669 131 L HA 0.384 4.722 4.340 -0.004 0.000 0.273 131 L C 1.296 178.151 176.870 -0.025 0.000 1.441 131 L CA -0.511 54.336 54.840 0.011 0.000 0.745 131 L CB 1.641 43.718 42.059 0.030 0.000 1.044 131 L HN 0.493 nan 8.230 nan 0.000 0.523 132 G N -0.509 108.262 108.800 -0.048 0.000 3.189 132 G HA2 0.187 4.145 3.960 -0.004 0.000 0.225 132 G HA3 0.187 4.145 3.960 -0.004 0.000 0.225 132 G C 0.310 175.181 174.900 -0.048 0.000 1.159 132 G CA 0.168 45.215 45.100 -0.087 0.000 0.763 132 G HN 0.362 nan 8.290 nan 0.000 0.549 133 E N -0.049 120.133 120.200 -0.029 0.000 2.392 133 E HA 0.351 4.699 4.350 -0.004 0.000 0.269 133 E C -1.374 175.232 176.600 0.009 0.000 0.924 133 E CA -0.810 55.584 56.400 -0.010 0.000 0.784 133 E CB 1.953 31.636 29.700 -0.029 0.000 1.292 133 E HN 0.045 nan 8.360 nan 0.000 0.447 134 D N 0.307 120.725 120.400 0.030 0.000 2.342 134 D HA 0.657 5.294 4.640 -0.004 0.000 0.243 134 D C -1.115 175.232 176.300 0.079 0.000 1.019 134 D CA -0.501 53.537 54.000 0.064 0.000 0.864 134 D CB 2.076 42.910 40.800 0.058 0.000 1.315 134 D HN 0.435 nan 8.370 nan 0.000 0.468 135 A N 1.372 124.283 122.820 0.152 0.000 2.566 135 A HA 0.411 4.729 4.320 -0.004 0.000 0.297 135 A C -0.968 176.769 177.584 0.254 0.000 1.059 135 A CA -0.743 51.403 52.037 0.183 0.000 0.691 135 A CB 1.625 20.736 19.000 0.184 0.000 1.282 135 A HN 0.449 nan 8.150 nan 0.000 0.401 136 E N 0.566 120.870 120.200 0.174 0.000 2.249 136 E HA 0.516 4.864 4.350 -0.004 0.000 0.280 136 E C -1.064 175.629 176.600 0.156 0.000 1.016 136 E CA -0.577 55.916 56.400 0.156 0.000 0.830 136 E CB 1.973 31.722 29.700 0.081 0.000 1.081 136 E HN 0.361 nan 8.360 nan 0.000 0.395 137 V N 2.053 122.082 119.914 0.192 0.000 2.443 137 V HA 0.378 4.496 4.120 -0.004 0.000 0.293 137 V C 0.149 176.307 176.094 0.107 0.000 1.021 137 V CA -0.535 61.812 62.300 0.079 0.000 0.848 137 V CB 1.157 32.895 31.823 -0.142 0.000 0.998 137 V HN 0.907 nan 8.190 nan 0.000 0.424 138 A N 3.887 126.741 122.820 0.056 0.000 2.610 138 A HA 0.100 4.418 4.320 -0.004 0.000 0.299 138 A C 1.602 179.209 177.584 0.039 0.000 1.487 138 A CA 1.308 53.371 52.037 0.044 0.000 0.743 138 A CB -1.479 17.545 19.000 0.040 0.000 1.070 138 A HN 2.732 nan 8.150 nan 0.000 0.439 139 G N -2.147 106.672 108.800 0.032 0.000 2.153 139 G HA2 0.037 3.995 3.960 -0.004 0.000 0.252 139 G HA3 0.037 3.995 3.960 -0.004 0.000 0.252 139 G C 0.238 175.129 174.900 -0.014 0.000 0.994 139 G CA 0.917 46.023 45.100 0.011 0.000 0.698 139 G HN 2.118 nan 8.290 nan 0.000 0.521 140 T N 0.944 115.489 114.554 -0.015 0.000 2.881 140 T HA 0.473 4.821 4.350 -0.004 0.000 0.291 140 T C -0.231 174.343 174.700 -0.210 0.000 0.990 140 T CA -0.634 61.379 62.100 -0.144 0.000 0.976 140 T CB 1.940 70.690 68.868 -0.197 0.000 0.970 140 T HN 0.228 nan 8.240 nan 0.000 0.438 141 Q N 2.398 122.056 119.800 -0.238 0.000 2.313 141 Q HA 0.293 4.631 4.340 -0.004 0.000 0.266 141 Q C -1.186 174.602 176.000 -0.354 0.000 0.989 141 Q CA 0.413 56.120 55.803 -0.161 0.000 0.890 141 Q CB 0.754 29.440 28.738 -0.086 0.000 1.200 141 Q HN 0.647 nan 8.270 nan 0.000 0.396 142 Y N 0.685 121.026 120.300 0.069 0.000 2.477 142 Y HA 0.378 4.926 4.550 -0.004 0.000 0.347 142 Y C 0.146 176.127 175.900 0.134 0.000 0.981 142 Y CA -0.920 57.248 58.100 0.113 0.000 1.033 142 Y CB 1.513 40.076 38.460 0.171 0.000 1.245 142 Y HN 0.371 nan 8.280 nan 0.000 0.455 143 R N 3.528 124.182 120.500 0.256 0.000 2.490 143 R HA 0.736 5.074 4.340 -0.004 0.000 0.278 143 R C -0.998 175.395 176.300 0.154 0.000 1.069 143 R CA -0.695 55.499 56.100 0.157 0.000 1.080 143 R CB 0.806 31.167 30.300 0.101 0.000 1.030 143 R HN 0.727 nan 8.270 nan 0.000 0.491 144 L N -1.195 120.045 121.223 0.030 0.000 2.540 144 L HA 0.666 5.004 4.340 -0.004 0.000 0.256 144 L C -2.922 173.916 176.870 -0.054 0.000 1.001 144 L CA -2.986 51.806 54.840 -0.079 0.000 0.843 144 L CB 2.437 44.235 42.059 -0.434 0.000 1.436 144 L HN 0.301 nan 8.230 nan 0.000 0.410 145 P HA 0.118 nan 4.420 nan 0.000 0.266 145 P C -0.098 177.176 177.300 -0.043 0.000 1.195 145 P CA 0.086 63.204 63.100 0.029 0.000 0.768 145 P CB 0.924 32.707 31.700 0.138 0.000 0.838 146 S N 0.508 116.181 115.700 -0.046 0.000 2.993 146 S HA 0.261 4.729 4.470 -0.004 0.000 0.257 146 S C 0.714 175.237 174.600 -0.130 0.000 0.997 146 S CA -0.388 57.765 58.200 -0.078 0.000 1.191 146 S CB -0.502 62.656 63.200 -0.070 0.000 1.143 146 S HN 0.499 nan 8.310 nan 0.000 0.655 147 G N 1.430 110.123 108.800 -0.179 0.000 2.398 147 G HA2 0.342 4.299 3.960 -0.004 0.000 0.246 147 G HA3 0.342 4.299 3.960 -0.004 0.000 0.246 147 G C 0.332 175.089 174.900 -0.238 0.000 1.289 147 G CA -0.526 44.266 45.100 -0.514 0.000 0.869 147 G HN 0.387 nan 8.290 nan 0.000 0.543 148 K N 0.251 120.521 120.400 -0.218 0.000 2.400 148 K HA 0.077 4.395 4.320 -0.004 0.000 0.194 148 K C 0.263 176.953 176.600 0.150 0.000 1.033 148 K CA 0.152 56.447 56.287 0.013 0.000 1.021 148 K CB 0.170 32.688 32.500 0.030 0.000 0.808 148 K HN 0.421 nan 8.250 nan 0.000 0.505 149 c N 2.057 120.862 118.600 0.343 0.000 2.411 149 c HA 0.396 4.963 4.570 -0.004 0.000 0.330 149 c C -2.365 171.757 174.090 0.053 0.000 1.224 149 c CA -2.063 54.416 56.329 0.251 0.000 1.770 149 c CB 1.391 44.064 42.510 0.272 0.000 2.297 149 c HN 0.216 nan 8.230 nan 0.000 0.507 150 P HA 0.129 nan 4.420 nan 0.000 0.268 150 P C -0.885 176.125 177.300 -0.483 0.000 1.205 150 P CA 0.264 63.037 63.100 -0.544 0.000 0.771 150 P CB 0.429 31.421 31.700 -1.180 0.000 0.858 151 V N 4.642 124.365 119.914 -0.319 0.000 2.304 151 V HA 0.200 4.318 4.120 -0.004 0.000 0.269 151 V C 0.262 176.233 176.094 -0.206 0.000 1.036 151 V CA -0.380 61.827 62.300 -0.155 0.000 0.840 151 V CB -0.868 30.976 31.823 0.035 0.000 1.036 151 V HN 0.318 nan 8.190 nan 0.000 0.466 152 F N 3.330 123.269 119.950 -0.018 0.000 2.506 152 F HA 0.538 5.063 4.527 -0.005 0.000 0.371 152 F C 1.479 177.216 175.800 -0.105 0.000 1.078 152 F CA 1.026 59.008 58.000 -0.031 0.000 1.195 152 F CB 0.838 39.847 39.000 0.016 0.000 1.099 152 F HN 0.720 nan 8.300 nan 0.000 0.548 153 G N 2.218 111.043 108.800 0.043 0.000 2.175 153 G HA2 -0.288 3.670 3.960 -0.004 0.000 0.244 153 G HA3 -0.288 3.670 3.960 -0.004 0.000 0.244 153 G C 0.157 175.043 174.900 -0.024 0.000 0.982 153 G CA -0.161 44.919 45.100 -0.033 0.000 0.641 153 G HN 0.643 nan 8.290 nan 0.000 0.527 154 K N 0.586 120.954 120.400 -0.054 0.000 2.205 154 K HA 0.615 4.932 4.320 -0.004 0.000 0.279 154 K C 0.717 177.269 176.600 -0.079 0.000 1.027 154 K CA 0.252 56.452 56.287 -0.145 0.000 0.932 154 K CB 0.702 33.115 32.500 -0.144 0.000 1.032 154 K HN 0.517 nan 8.250 nan 0.000 0.466 155 G N 2.875 111.475 108.800 -0.333 0.000 2.870 155 G HA2 0.532 4.490 3.960 -0.004 0.000 0.299 155 G HA3 0.532 4.490 3.960 -0.004 0.000 0.299 155 G C -1.581 172.632 174.900 -1.144 0.000 1.324 155 G CA -0.874 43.589 45.100 -1.062 0.000 0.808 155 G HN 0.514 nan 8.290 nan 0.000 0.535 156 I N 0.573 119.916 120.570 -2.046 0.000 2.436 156 I HA 0.394 4.561 4.170 -0.004 0.000 0.289 156 I C -0.288 175.507 176.117 -0.537 0.000 1.010 156 I CA -0.392 60.247 61.300 -1.101 0.000 1.098 156 I CB 2.066 39.299 38.000 -1.277 0.000 1.266 156 I HN 0.243 nan 8.210 nan 0.000 0.434 157 I N 6.826 127.337 120.570 -0.098 0.000 2.352 157 I HA 0.304 4.471 4.170 -0.004 0.000 0.290 157 I C -0.197 175.904 176.117 -0.027 0.000 1.036 157 I CA -0.344 60.975 61.300 0.031 0.000 1.336 157 I CB 0.594 38.622 38.000 0.046 0.000 1.407 157 I HN 0.365 nan 8.210 nan 0.000 0.497 158 I N 6.811 127.357 120.570 -0.041 0.000 2.325 158 I HA 0.148 4.315 4.170 -0.004 0.000 0.291 158 I C 0.412 176.536 176.117 0.012 0.000 1.019 158 I CA -0.339 60.923 61.300 -0.064 0.000 1.302 158 I CB 0.468 38.350 38.000 -0.197 0.000 1.401 158 I HN 0.560 nan 8.210 nan 0.000 0.485 159 E N 5.475 125.700 120.200 0.042 0.000 2.354 159 E HA 0.178 4.525 4.350 -0.004 0.000 0.269 159 E C -0.125 176.513 176.600 0.063 0.000 1.036 159 E CA -0.206 56.220 56.400 0.044 0.000 0.876 159 E CB 0.354 30.076 29.700 0.036 0.000 1.009 159 E HN 0.573 nan 8.360 nan 0.000 0.416 160 N N 0.427 119.158 118.700 0.052 0.000 2.747 160 N HA -0.202 4.535 4.740 -0.004 0.000 0.249 160 N C -1.099 174.457 175.510 0.078 0.000 1.107 160 N CA 0.796 53.882 53.050 0.060 0.000 0.707 160 N CB -0.667 37.861 38.487 0.067 0.000 1.054 160 N HN 0.273 nan 8.380 nan 0.000 0.555 161 S N -1.207 114.537 115.700 0.073 0.000 2.546 161 S HA 0.498 4.966 4.470 -0.004 0.000 0.274 161 S C 0.092 174.735 174.600 0.072 0.000 1.121 161 S CA -0.821 57.433 58.200 0.089 0.000 0.887 161 S CB 1.199 64.470 63.200 0.118 0.000 1.094 161 S HN 0.214 nan 8.310 nan 0.000 0.474 162 N N 1.251 119.996 118.700 0.075 0.000 2.356 162 N HA 0.057 4.794 4.740 -0.004 0.000 0.178 162 N C 0.436 175.993 175.510 0.078 0.000 1.075 162 N CA 0.434 53.523 53.050 0.064 0.000 0.889 162 N CB 0.428 38.946 38.487 0.052 0.000 0.999 162 N HN 0.786 nan 8.380 nan 0.000 0.464 163 T N 0.612 115.224 114.554 0.098 0.000 2.851 163 T HA 0.192 4.539 4.350 -0.004 0.000 0.298 163 T C 0.624 175.396 174.700 0.120 0.000 0.977 163 T CA -0.600 61.565 62.100 0.108 0.000 1.126 163 T CB 0.757 69.705 68.868 0.133 0.000 0.916 163 T HN 0.133 nan 8.240 nan 0.000 0.529 164 T N 2.500 117.119 114.554 0.109 0.000 2.918 164 T HA 0.253 4.600 4.350 -0.004 0.000 0.302 164 T C 1.061 175.820 174.700 0.098 0.000 1.045 164 T CA -0.644 61.536 62.100 0.135 0.000 1.114 164 T CB 0.310 69.236 68.868 0.097 0.000 0.965 164 T HN 0.732 nan 8.240 nan 0.000 0.540 165 F N 1.316 121.203 119.950 -0.104 0.000 2.502 165 F HA 0.204 4.729 4.527 -0.003 0.000 0.298 165 F C 1.446 177.168 175.800 -0.129 0.000 1.111 165 F CA 0.363 58.234 58.000 -0.215 0.000 1.445 165 F CB -0.532 38.092 39.000 -0.626 0.000 1.081 165 F HN 0.385 nan 8.300 nan 0.000 0.558 166 L N 0.812 121.484 121.223 -0.919 0.000 2.610 166 L HA 0.058 4.395 4.340 -0.004 0.000 0.232 166 L C 0.537 177.201 176.870 -0.344 0.000 1.149 166 L CA 0.038 54.368 54.840 -0.849 0.000 0.872 166 L CB -1.058 40.322 42.059 -1.132 0.000 0.992 166 L HN 0.106 nan 8.230 nan 0.000 0.447 167 T N 1.511 115.969 114.554 -0.159 0.000 2.901 167 T HA 0.145 4.492 4.350 -0.004 0.000 0.301 167 T C -2.203 172.504 174.700 0.011 0.000 1.012 167 T CA -0.976 61.104 62.100 -0.033 0.000 1.135 167 T CB 0.831 69.717 68.868 0.030 0.000 0.936 167 T HN -0.079 nan 8.240 nan 0.000 0.539 168 P HA 0.051 nan 4.420 nan 0.000 0.266 168 P C 0.055 177.351 177.300 -0.007 0.000 1.193 168 P CA -0.468 62.629 63.100 -0.004 0.000 0.770 168 P CB 0.155 31.839 31.700 -0.027 0.000 0.836 169 V N 0.058 119.940 119.914 -0.054 0.000 2.901 169 V HA 0.237 4.355 4.120 -0.004 0.000 0.307 169 V C 0.495 176.513 176.094 -0.126 0.000 1.084 169 V CA -0.862 61.384 62.300 -0.090 0.000 1.184 169 V CB -0.875 30.828 31.823 -0.199 0.000 0.941 169 V HN 0.669 nan 8.190 nan 0.000 0.493 170 A N 4.297 127.046 122.820 -0.119 0.000 2.524 170 A HA 0.552 4.869 4.320 -0.004 0.000 0.250 170 A C 0.751 178.246 177.584 -0.149 0.000 1.078 170 A CA 0.562 52.528 52.037 -0.118 0.000 0.761 170 A CB -0.706 18.219 19.000 -0.125 0.000 1.012 170 A HN 1.744 nan 8.150 nan 0.000 0.500 171 T N -0.226 114.252 114.554 -0.127 0.000 2.838 171 T HA 0.804 5.152 4.350 -0.004 0.000 0.292 171 T C 0.806 175.451 174.700 -0.091 0.000 1.113 171 T CA 0.238 62.260 62.100 -0.130 0.000 1.008 171 T CB 1.109 69.885 68.868 -0.153 0.000 1.259 171 T HN 2.453 nan 8.240 nan 0.000 0.520 172 G N 2.020 110.770 108.800 -0.083 0.000 2.622 172 G HA2 -0.334 3.624 3.960 -0.004 0.000 0.307 172 G HA3 -0.334 3.624 3.960 -0.004 0.000 0.307 172 G C 0.498 175.365 174.900 -0.054 0.000 1.226 172 G CA 0.555 45.618 45.100 -0.061 0.000 0.997 172 G HN 0.893 nan 8.290 nan 0.000 0.551 173 N N 1.945 120.618 118.700 -0.044 0.000 2.461 173 N HA 0.130 4.867 4.740 -0.004 0.000 0.188 173 N C 0.981 176.468 175.510 -0.040 0.000 1.134 173 N CA 0.658 53.685 53.050 -0.038 0.000 0.878 173 N CB 0.243 38.712 38.487 -0.029 0.000 0.972 173 N HN 0.650 nan 8.380 nan 0.000 0.456 174 Q N -0.024 119.747 119.800 -0.048 0.000 2.327 174 Q HA 0.229 4.566 4.340 -0.004 0.000 0.254 174 Q C -0.249 175.713 176.000 -0.063 0.000 0.952 174 Q CA -0.256 55.517 55.803 -0.049 0.000 0.884 174 Q CB 0.458 29.164 28.738 -0.053 0.000 1.224 174 Q HN 0.465 nan 8.270 nan 0.000 0.422 175 Y N 0.252 120.517 120.300 -0.057 0.000 2.310 175 Y HA 0.470 5.017 4.550 -0.004 0.000 0.326 175 Y C 1.442 177.271 175.900 -0.117 0.000 1.151 175 Y CA -0.393 57.662 58.100 -0.075 0.000 1.195 175 Y CB 0.027 38.457 38.460 -0.051 0.000 1.210 175 Y HN 0.788 nan 8.280 nan 0.000 0.483 176 L N 2.531 123.647 121.223 -0.179 0.000 2.123 176 L HA -0.175 4.163 4.340 -0.004 0.000 0.217 176 L C 2.207 178.786 176.870 -0.486 0.000 1.081 176 L CA 3.967 58.605 54.840 -0.335 0.000 0.772 176 L CB -2.321 39.515 42.059 -0.371 0.000 0.890 176 L HN 1.342 nan 8.230 nan 0.000 0.437 177 K N -1.062 119.180 120.400 -0.263 0.000 2.296 177 K HA -0.088 4.230 4.320 -0.004 0.000 0.200 177 K C 1.837 178.522 176.600 0.143 0.000 1.048 177 K CA 1.223 57.482 56.287 -0.048 0.000 0.966 177 K CB -0.711 31.831 32.500 0.070 0.000 0.754 177 K HN 0.779 nan 8.250 nan 0.000 0.466 178 D N -0.306 120.124 120.400 0.050 0.000 2.348 178 D HA 0.092 4.729 4.640 -0.004 0.000 0.211 178 D C 1.100 177.462 176.300 0.103 0.000 0.998 178 D CA 0.711 54.760 54.000 0.082 0.000 0.873 178 D CB 0.215 41.035 40.800 0.033 0.000 0.925 178 D HN 0.509 nan 8.370 nan 0.000 0.524 179 G N -0.793 108.065 108.800 0.097 0.000 2.568 179 G HA2 0.556 4.514 3.960 -0.004 0.000 0.293 179 G HA3 0.556 4.514 3.960 -0.004 0.000 0.293 179 G C 0.407 175.502 174.900 0.325 0.000 1.347 179 G CA -0.154 45.020 45.100 0.123 0.000 1.039 179 G HN 0.190 nan 8.290 nan 0.000 0.523 180 G N -1.873 107.101 108.800 0.290 0.000 3.286 180 G HA2 0.449 4.406 3.960 -0.004 0.000 0.166 180 G HA3 0.449 4.406 3.960 -0.004 0.000 0.166 180 G C -0.415 174.808 174.900 0.538 0.000 1.155 180 G CA -0.279 45.097 45.100 0.461 0.000 0.871 180 G HN 0.307 nan 8.290 nan 0.000 0.637 181 F N 1.151 121.164 119.950 0.104 0.000 2.706 181 F HA 0.570 5.094 4.527 -0.005 0.000 0.308 181 F C 1.515 177.365 175.800 0.083 0.000 1.095 181 F CA -0.513 57.558 58.000 0.119 0.000 1.244 181 F CB 0.219 39.320 39.000 0.168 0.000 1.063 181 F HN 0.373 nan 8.300 nan 0.000 0.582 182 A N -0.218 122.708 122.820 0.176 0.000 2.271 182 A HA 0.396 4.713 4.320 -0.004 0.000 0.288 182 A C -0.451 177.184 177.584 0.085 0.000 1.094 182 A CA -0.399 51.711 52.037 0.122 0.000 0.828 182 A CB -0.080 18.948 19.000 0.047 0.000 1.091 182 A HN 0.048 nan 8.150 nan 0.000 0.493 183 F N 1.838 121.766 119.950 -0.037 0.000 2.607 183 F HA 0.207 4.731 4.527 -0.005 0.000 0.374 183 F C -1.319 174.404 175.800 -0.127 0.000 1.104 183 F CA -0.677 57.254 58.000 -0.116 0.000 1.296 183 F CB 0.511 39.426 39.000 -0.142 0.000 1.085 183 F HN 0.334 nan 8.300 nan 0.000 0.584 184 P HA 0.110 nan 4.420 nan 0.000 0.277 184 P C -2.552 174.734 177.300 -0.023 0.000 1.240 184 P CA -1.711 61.329 63.100 -0.100 0.000 0.798 184 P CB 0.180 31.752 31.700 -0.213 0.000 0.979 185 P HA 0.033 nan 4.420 nan 0.000 0.235 185 P C 0.015 177.299 177.300 -0.026 0.000 1.765 185 P CA 0.277 63.364 63.100 -0.023 0.000 1.034 185 P CB -0.929 30.755 31.700 -0.027 0.000 1.984 186 T N -1.114 113.431 114.554 -0.015 0.000 2.927 186 T HA 0.435 4.782 4.350 -0.004 0.000 0.281 186 T C -0.070 174.620 174.700 -0.017 0.000 0.998 186 T CA -0.843 61.248 62.100 -0.016 0.000 1.019 186 T CB 1.839 70.704 68.868 -0.006 0.000 1.061 186 T HN 0.136 nan 8.240 nan 0.000 0.518 187 E N 1.822 122.012 120.200 -0.016 0.000 2.187 187 E HA 0.416 4.763 4.350 -0.004 0.000 0.268 187 E C -2.124 174.471 176.600 -0.008 0.000 0.896 187 E CA -1.838 54.551 56.400 -0.019 0.000 0.766 187 E CB 1.167 30.856 29.700 -0.018 0.000 1.142 187 E HN 0.648 nan 8.360 nan 0.000 0.408 188 P HA 0.103 nan 4.420 nan 0.000 0.268 188 P C -0.650 176.615 177.300 -0.059 0.000 1.205 188 P CA -0.534 62.549 63.100 -0.028 0.000 0.771 188 P CB 0.669 32.361 31.700 -0.013 0.000 0.858 189 L N 3.417 124.592 121.223 -0.080 0.000 2.295 189 L HA 0.104 4.441 4.340 -0.004 0.000 0.288 189 L C 1.170 177.951 176.870 -0.148 0.000 1.079 189 L CA 0.220 55.004 54.840 -0.094 0.000 0.830 189 L CB 0.297 42.307 42.059 -0.081 0.000 1.200 189 L HN 0.287 nan 8.230 nan 0.000 0.438 190 M N 1.598 121.107 119.600 -0.151 0.000 2.510 190 M HA 0.215 4.693 4.480 -0.004 0.000 0.256 190 M C 0.469 176.711 176.300 -0.096 0.000 1.132 190 M CA 0.381 55.581 55.300 -0.167 0.000 1.105 190 M CB -0.384 32.053 32.600 -0.272 0.000 1.375 190 M HN 0.629 nan 8.290 nan 0.000 0.477 191 S N 1.259 116.885 115.700 -0.123 0.000 2.566 191 S HA 0.567 5.035 4.470 -0.004 0.000 0.273 191 S C -2.792 171.760 174.600 -0.079 0.000 1.157 191 S CA -0.983 57.152 58.200 -0.108 0.000 0.938 191 S CB 2.038 65.166 63.200 -0.120 0.000 1.087 191 S HN -0.049 nan 8.310 nan 0.000 0.474 192 P HA 0.401 nan 4.420 nan 0.000 0.277 192 P C -1.081 176.087 177.300 -0.219 0.000 1.240 192 P CA -0.584 62.345 63.100 -0.285 0.000 0.798 192 P CB 0.690 32.095 31.700 -0.492 0.000 0.979 193 M N 1.728 121.198 119.600 -0.216 0.000 2.326 193 M HA 0.279 4.756 4.480 -0.004 0.000 0.292 193 M C 0.046 176.259 176.300 -0.145 0.000 1.081 193 M CA -0.403 54.793 55.300 -0.173 0.000 0.919 193 M CB 2.208 34.692 32.600 -0.193 0.000 1.634 193 M HN 0.462 nan 8.290 nan 0.000 0.451 194 T N 0.857 115.343 114.554 -0.114 0.000 2.766 194 T HA 0.211 4.559 4.350 -0.004 0.000 0.295 194 T C 1.153 175.859 174.700 0.010 0.000 1.024 194 T CA -0.735 61.330 62.100 -0.059 0.000 1.018 194 T CB 0.782 69.621 68.868 -0.049 0.000 1.002 194 T HN 0.829 nan 8.240 nan 0.000 0.532 195 L N 0.129 121.404 121.223 0.086 0.000 1.989 195 L HA -0.127 4.211 4.340 -0.004 0.000 0.211 195 L C 2.215 179.131 176.870 0.077 0.000 1.071 195 L CA 2.047 56.965 54.840 0.130 0.000 0.749 195 L CB -0.533 41.633 42.059 0.178 0.000 0.890 195 L HN 0.733 nan 8.230 nan 0.000 0.431 196 D N -0.492 119.942 120.400 0.057 0.000 2.219 196 D HA -0.165 4.472 4.640 -0.004 0.000 0.205 196 D C 2.064 178.399 176.300 0.058 0.000 0.970 196 D CA 0.948 54.981 54.000 0.055 0.000 0.851 196 D CB 0.042 40.862 40.800 0.033 0.000 0.943 196 D HN 0.469 nan 8.370 nan 0.000 0.488 197 E N -0.055 120.155 120.200 0.016 0.000 2.072 197 E HA -0.057 4.291 4.350 -0.004 0.000 0.190 197 E C 2.180 178.795 176.600 0.025 0.000 0.982 197 E CA 0.597 56.997 56.400 -0.000 0.000 0.803 197 E CB 0.017 29.672 29.700 -0.075 0.000 0.755 197 E HN 0.245 nan 8.360 nan 0.000 0.453 198 M N 0.243 119.837 119.600 -0.010 0.000 2.099 198 M HA -0.142 4.335 4.480 -0.004 0.000 0.262 198 M C 2.320 178.733 176.300 0.189 0.000 1.067 198 M CA 1.444 56.760 55.300 0.025 0.000 1.124 198 M CB -0.264 32.342 32.600 0.010 0.000 1.353 198 M HN 0.014 nan 8.290 nan 0.000 0.410 199 R N -0.827 119.762 120.500 0.148 0.000 2.096 199 R HA -0.210 4.128 4.340 -0.004 0.000 0.240 199 R C 2.330 178.711 176.300 0.134 0.000 1.139 199 R CA 1.564 57.748 56.100 0.139 0.000 0.952 199 R CB -0.930 29.428 30.300 0.097 0.000 0.854 199 R HN 0.533 nan 8.270 nan 0.000 0.436 200 H N -0.073 119.028 119.070 0.051 0.000 2.353 200 H HA -0.154 4.401 4.556 -0.002 0.000 0.300 200 H C 1.954 177.295 175.328 0.022 0.000 1.090 200 H CA 1.711 57.779 56.048 0.032 0.000 1.327 200 H CB -0.118 29.657 29.762 0.023 0.000 1.383 200 H HN 0.117 nan 8.280 nan 0.000 0.508 201 F N 1.058 120.951 119.950 -0.096 0.000 2.126 201 F HA -0.245 4.280 4.527 -0.004 0.000 0.299 201 F C 1.051 176.609 175.800 -0.403 0.000 1.096 201 F CA 1.307 59.123 58.000 -0.308 0.000 1.255 201 F CB -0.465 38.230 39.000 -0.508 0.000 0.997 201 F HN 0.097 nan 8.300 nan 0.000 0.479 202 Y N 0.993 121.237 120.300 -0.094 0.000 2.683 202 Y HA 0.175 4.723 4.550 -0.003 0.000 0.297 202 Y C 1.795 177.612 175.900 -0.139 0.000 1.147 202 Y CA -0.389 57.614 58.100 -0.162 0.000 1.274 202 Y CB -0.920 37.512 38.460 -0.046 0.000 1.143 202 Y HN 0.126 nan 8.280 nan 0.000 0.527 203 K N -0.990 119.360 120.400 -0.084 0.000 2.280 203 K HA -0.115 4.203 4.320 -0.004 0.000 0.202 203 K C -0.006 176.555 176.600 -0.065 0.000 1.047 203 K CA 1.684 57.919 56.287 -0.088 0.000 0.942 203 K CB 0.082 32.462 32.500 -0.201 0.000 0.739 203 K HN 0.148 nan 8.250 nan 0.000 0.457 204 D N 0.925 121.281 120.400 -0.073 0.000 2.388 204 D HA 0.044 4.682 4.640 -0.004 0.000 0.221 204 D C -0.605 175.687 176.300 -0.014 0.000 1.133 204 D CA 0.077 54.047 54.000 -0.050 0.000 0.831 204 D CB 0.129 40.885 40.800 -0.073 0.000 0.962 204 D HN 0.147 nan 8.370 nan 0.000 0.502 205 N N 1.410 120.118 118.700 0.013 0.000 2.524 205 N HA 0.044 4.781 4.740 -0.004 0.000 0.261 205 N C 0.812 176.346 175.510 0.040 0.000 0.998 205 N CA -0.266 52.808 53.050 0.039 0.000 0.915 205 N CB 1.675 40.203 38.487 0.067 0.000 1.187 205 N HN -0.167 nan 8.380 nan 0.000 0.507 206 K N 3.026 123.455 120.400 0.048 0.000 2.097 206 K HA -0.199 4.118 4.320 -0.004 0.000 0.206 206 K C 1.274 177.919 176.600 0.074 0.000 1.049 206 K CA 1.303 57.619 56.287 0.049 0.000 0.933 206 K CB -0.059 32.469 32.500 0.047 0.000 0.717 206 K HN 0.565 nan 8.250 nan 0.000 0.442 207 Y N 0.887 121.171 120.300 -0.026 0.000 2.114 207 Y HA -0.191 4.357 4.550 -0.004 0.000 0.284 207 Y C 1.883 177.756 175.900 -0.046 0.000 1.119 207 Y CA 1.554 59.634 58.100 -0.033 0.000 1.108 207 Y CB -0.630 37.808 38.460 -0.037 0.000 0.995 207 Y HN -0.183 nan 8.280 nan 0.000 0.491 208 V N 2.625 122.410 119.914 -0.215 0.000 2.324 208 V HA -0.374 3.744 4.120 -0.004 0.000 0.250 208 V C 2.387 178.340 176.094 -0.235 0.000 1.060 208 V CA 2.607 64.689 62.300 -0.364 0.000 1.042 208 V CB -1.096 30.521 31.823 -0.345 0.000 0.650 208 V HN 0.594 nan 8.190 nan 0.000 0.450 209 K N 0.205 120.552 120.400 -0.089 0.000 2.360 209 K HA -0.154 4.163 4.320 -0.004 0.000 0.201 209 K C 1.369 177.938 176.600 -0.052 0.000 1.046 209 K CA 1.805 58.080 56.287 -0.020 0.000 0.945 209 K CB -0.266 32.243 32.500 0.015 0.000 0.750 209 K HN 0.434 nan 8.250 nan 0.000 0.464 210 N N 0.693 119.330 118.700 -0.106 0.000 2.236 210 N HA 0.142 4.880 4.740 -0.004 0.000 0.196 210 N C 0.056 175.486 175.510 -0.134 0.000 1.114 210 N CA -0.033 52.962 53.050 -0.091 0.000 0.859 210 N CB 0.281 38.732 38.487 -0.060 0.000 0.982 210 N HN 0.135 nan 8.380 nan 0.000 0.493 211 L N 2.379 123.470 121.223 -0.220 0.000 2.506 211 L HA -0.021 4.317 4.340 -0.004 0.000 0.281 211 L C 1.074 177.883 176.870 -0.101 0.000 1.228 211 L CA -0.039 54.672 54.840 -0.213 0.000 0.850 211 L CB 0.316 42.200 42.059 -0.292 0.000 1.110 211 L HN 0.233 nan 8.230 nan 0.000 0.496 212 D N 2.482 122.848 120.400 -0.058 0.000 2.378 212 D HA -0.088 4.549 4.640 -0.004 0.000 0.238 212 D C 0.771 177.066 176.300 -0.008 0.000 1.180 212 D CA -0.256 53.745 54.000 0.003 0.000 0.895 212 D CB 0.816 41.652 40.800 0.060 0.000 1.192 212 D HN 0.762 nan 8.370 nan 0.000 0.438 213 E N 0.823 120.993 120.200 -0.049 0.000 2.118 213 E HA -0.210 4.138 4.350 -0.004 0.000 0.195 213 E C 2.101 178.429 176.600 -0.453 0.000 0.992 213 E CA 0.975 57.227 56.400 -0.246 0.000 0.804 213 E CB -0.339 29.167 29.700 -0.323 0.000 0.741 213 E HN 0.569 nan 8.360 nan 0.000 0.458 214 L N 1.003 122.046 121.223 -0.300 0.000 2.044 214 L HA -0.075 4.262 4.340 -0.004 0.000 0.205 214 L C 2.681 179.476 176.870 -0.126 0.000 1.075 214 L CA 1.651 56.308 54.840 -0.305 0.000 0.747 214 L CB -0.839 41.016 42.059 -0.339 0.000 0.903 214 L HN 0.148 nan 8.230 nan 0.000 0.435 215 T N 0.761 115.348 114.554 0.055 0.000 2.746 215 T HA -0.178 4.170 4.350 -0.004 0.000 0.267 215 T C 1.865 176.547 174.700 -0.030 0.000 1.039 215 T CA 1.264 63.399 62.100 0.057 0.000 1.142 215 T CB -0.299 68.648 68.868 0.132 0.000 0.866 215 T HN 0.102 nan 8.240 nan 0.000 0.444 216 L N 1.273 122.458 121.223 -0.064 0.000 1.989 216 L HA -0.058 4.279 4.340 -0.004 0.000 0.211 216 L C 2.697 179.567 176.870 -0.000 0.000 1.071 216 L CA 1.504 56.300 54.840 -0.074 0.000 0.749 216 L CB -1.327 40.694 42.059 -0.064 0.000 0.890 216 L HN 0.427 nan 8.230 nan 0.000 0.431 217 c N -1.257 117.339 118.600 -0.006 0.000 2.413 217 c HA -0.187 4.380 4.570 -0.004 0.000 0.276 217 c C 3.259 177.386 174.090 0.062 0.000 1.248 217 c CA 1.536 57.911 56.329 0.077 0.000 1.742 217 c CB -1.165 41.391 42.510 0.076 0.000 2.017 217 c HN 0.784 nan 8.230 nan 0.000 0.481 218 S N -0.212 115.485 115.700 -0.005 0.000 2.368 218 S HA -0.109 4.359 4.470 -0.004 0.000 0.225 218 S C 2.121 176.724 174.600 0.005 0.000 1.030 218 S CA 1.127 59.317 58.200 -0.018 0.000 0.999 218 S CB -0.399 62.777 63.200 -0.040 0.000 0.844 218 S HN 0.654 nan 8.310 nan 0.000 0.459 219 R N 0.195 120.700 120.500 0.007 0.000 2.115 219 R HA 0.009 4.347 4.340 -0.004 0.000 0.226 219 R C 2.156 178.483 176.300 0.046 0.000 1.100 219 R CA 1.512 57.611 56.100 -0.001 0.000 0.980 219 R CB -1.570 28.691 30.300 -0.064 0.000 0.875 219 R HN 0.651 nan 8.270 nan 0.000 0.445 220 H N 1.080 120.148 119.070 -0.004 0.000 2.321 220 H HA 0.037 4.590 4.556 -0.004 0.000 0.300 220 H C 1.739 177.104 175.328 0.062 0.000 1.087 220 H CA 1.984 58.104 56.048 0.121 0.000 1.319 220 H CB -0.157 29.716 29.762 0.186 0.000 1.379 220 H HN 0.161 nan 8.280 nan 0.000 0.501 221 A N -0.014 122.738 122.820 -0.113 0.000 1.940 221 A HA -0.076 4.241 4.320 -0.004 0.000 0.219 221 A C 2.655 180.209 177.584 -0.049 0.000 1.176 221 A CA 1.514 53.455 52.037 -0.160 0.000 0.631 221 A CB -1.355 17.611 19.000 -0.056 0.000 0.814 221 A HN 0.602 nan 8.150 nan 0.000 0.446 222 G N -0.779 108.018 108.800 -0.005 0.000 2.559 222 G HA2 -0.165 3.793 3.960 -0.004 0.000 0.216 222 G HA3 -0.165 3.793 3.960 -0.004 0.000 0.216 222 G C 1.181 176.105 174.900 0.041 0.000 1.126 222 G CA 0.777 45.889 45.100 0.021 0.000 0.778 222 G HN 0.512 nan 8.290 nan 0.000 0.543 223 N N 0.061 118.785 118.700 0.040 0.000 2.422 223 N HA 0.079 4.816 4.740 -0.004 0.000 0.181 223 N C 0.772 176.316 175.510 0.058 0.000 1.080 223 N CA 0.140 53.239 53.050 0.081 0.000 0.893 223 N CB 0.014 38.611 38.487 0.183 0.000 0.973 223 N HN 0.150 nan 8.380 nan 0.000 0.456 224 M N 1.262 120.867 119.600 0.007 0.000 2.238 224 M HA 0.143 4.621 4.480 -0.004 0.000 0.350 224 M C 0.207 176.613 176.300 0.177 0.000 1.321 224 M CA 0.143 55.472 55.300 0.048 0.000 1.097 224 M CB 0.021 32.611 32.600 -0.016 0.000 1.713 224 M HN -0.117 nan 8.290 nan 0.000 0.455 225 I N 6.768 127.442 120.570 0.173 0.000 2.304 225 I HA 0.235 4.402 4.170 -0.004 0.000 0.291 225 I C -1.812 174.443 176.117 0.230 0.000 1.018 225 I CA -1.864 59.535 61.300 0.166 0.000 1.260 225 I CB 1.297 39.364 38.000 0.112 0.000 1.390 225 I HN 0.365 nan 8.210 nan 0.000 0.475 226 P HA 0.142 nan 4.420 nan 0.000 0.276 226 P C -0.582 176.771 177.300 0.088 0.000 1.253 226 P CA 0.038 63.255 63.100 0.196 0.000 0.766 226 P CB 0.628 32.255 31.700 -0.121 0.000 0.845 227 D N 1.889 122.363 120.400 0.123 0.000 2.860 227 D HA -0.240 4.397 4.640 -0.004 0.000 0.229 227 D C 0.594 176.935 176.300 0.068 0.000 1.169 227 D CA 1.433 55.478 54.000 0.076 0.000 0.737 227 D CB -2.077 38.742 40.800 0.031 0.000 1.080 227 D HN 0.564 nan 8.370 nan 0.000 0.424 228 N N -0.409 118.345 118.700 0.090 0.000 2.693 228 N HA -0.238 4.499 4.740 -0.004 0.000 0.249 228 N C -1.090 174.454 175.510 0.056 0.000 1.119 228 N CA 1.244 54.338 53.050 0.074 0.000 0.717 228 N CB -0.458 38.067 38.487 0.063 0.000 1.071 228 N HN 0.472 nan 8.380 nan 0.000 0.555 229 D N 0.331 120.762 120.400 0.052 0.000 2.393 229 D HA 0.187 4.825 4.640 -0.004 0.000 0.232 229 D C 0.897 177.224 176.300 0.045 0.000 1.192 229 D CA -0.035 53.990 54.000 0.040 0.000 0.882 229 D CB 0.496 41.313 40.800 0.028 0.000 1.038 229 D HN 0.302 nan 8.370 nan 0.000 0.499 230 K N 2.102 122.527 120.400 0.042 0.000 2.432 230 K HA 0.039 4.357 4.320 -0.004 0.000 0.196 230 K C 0.963 177.585 176.600 0.037 0.000 1.038 230 K CA 0.144 56.456 56.287 0.041 0.000 0.986 230 K CB 0.358 32.880 32.500 0.038 0.000 0.782 230 K HN 0.272 nan 8.250 nan 0.000 0.485 231 N N 0.517 119.238 118.700 0.036 0.000 2.467 231 N HA -0.048 4.689 4.740 -0.004 0.000 0.184 231 N C 0.059 175.594 175.510 0.041 0.000 1.106 231 N CA 0.382 53.453 53.050 0.034 0.000 0.892 231 N CB 0.458 38.964 38.487 0.031 0.000 0.969 231 N HN -0.060 nan 8.380 nan 0.000 0.454 232 S N 0.620 116.349 115.700 0.048 0.000 2.480 232 S HA 0.263 4.731 4.470 -0.004 0.000 0.286 232 S C 0.776 175.416 174.600 0.066 0.000 1.180 232 S CA -0.650 57.589 58.200 0.064 0.000 1.075 232 S CB 0.511 63.748 63.200 0.062 0.000 0.996 232 S HN 0.101 nan 8.310 nan 0.000 0.487 233 N N 2.842 121.585 118.700 0.070 0.000 2.336 233 N HA 0.017 4.754 4.740 -0.004 0.000 0.189 233 N C -0.537 174.996 175.510 0.039 0.000 1.113 233 N CA 0.110 53.188 53.050 0.046 0.000 0.858 233 N CB -0.062 38.444 38.487 0.030 0.000 0.970 233 N HN 0.707 nan 8.380 nan 0.000 0.471 234 Y N 2.096 122.356 120.300 -0.065 0.000 2.544 234 Y HA 0.041 4.589 4.550 -0.004 0.000 0.330 234 Y C -0.072 175.711 175.900 -0.194 0.000 1.136 234 Y CA 0.286 58.303 58.100 -0.139 0.000 1.417 234 Y CB 0.356 38.698 38.460 -0.197 0.000 1.229 234 Y HN -0.222 nan 8.280 nan 0.000 0.532 235 K N 6.008 126.173 120.400 -0.393 0.000 2.443 235 K HA 0.233 4.550 4.320 -0.004 0.000 0.252 235 K C -1.580 174.810 176.600 -0.350 0.000 0.933 235 K CA -0.831 55.312 56.287 -0.238 0.000 0.792 235 K CB 1.727 34.159 32.500 -0.114 0.000 1.185 235 K HN 0.521 nan 8.250 nan 0.000 0.425 236 Y N 2.789 123.099 120.300 0.016 0.000 2.480 236 Y HA 0.049 4.597 4.550 -0.003 0.000 0.338 236 Y C -1.582 174.290 175.900 -0.047 0.000 1.220 236 Y CA -0.915 57.213 58.100 0.047 0.000 1.430 236 Y CB -0.017 38.565 38.460 0.202 0.000 1.311 236 Y HN 0.435 nan 8.280 nan 0.000 0.575 237 P HA 0.553 nan 4.420 nan 0.000 0.284 237 P C -1.326 175.928 177.300 -0.076 0.000 1.292 237 P CA -0.493 62.565 63.100 -0.071 0.000 0.800 237 P CB 1.519 33.113 31.700 -0.176 0.000 1.188 238 A N -0.630 122.059 122.820 -0.218 0.000 2.594 238 A HA 0.657 4.975 4.320 -0.004 0.000 0.291 238 A C -1.510 175.944 177.584 -0.217 0.000 1.105 238 A CA -0.603 51.352 52.037 -0.136 0.000 0.694 238 A CB 1.292 20.260 19.000 -0.053 0.000 1.291 238 A HN 0.248 nan 8.150 nan 0.000 0.410 239 V N 0.948 120.799 119.914 -0.105 0.000 2.487 239 V HA 0.414 4.531 4.120 -0.004 0.000 0.298 239 V C -1.319 174.782 176.094 0.011 0.000 1.028 239 V CA -0.403 61.840 62.300 -0.096 0.000 0.860 239 V CB 1.491 33.200 31.823 -0.189 0.000 0.991 239 V HN 0.816 nan 8.190 nan 0.000 0.427 240 Y N 3.410 123.666 120.300 -0.073 0.000 2.330 240 Y HA 0.571 5.119 4.550 -0.003 0.000 0.336 240 Y C -0.169 175.768 175.900 0.061 0.000 1.036 240 Y CA -0.613 57.485 58.100 -0.003 0.000 1.125 240 Y CB 1.460 39.914 38.460 -0.010 0.000 1.194 240 Y HN 0.689 nan 8.280 nan 0.000 0.469 241 D N 4.325 124.473 120.400 -0.419 0.000 2.349 241 D HA 0.146 4.783 4.640 -0.004 0.000 0.232 241 D C 0.209 176.321 176.300 -0.315 0.000 1.071 241 D CA -0.205 53.714 54.000 -0.134 0.000 0.832 241 D CB 1.081 41.873 40.800 -0.014 0.000 1.086 241 D HN 0.657 nan 8.370 nan 0.000 0.504 242 D N 2.719 123.132 120.400 0.021 0.000 2.218 242 D HA -0.127 4.511 4.640 -0.004 0.000 0.204 242 D C 1.469 177.810 176.300 0.068 0.000 0.976 242 D CA 0.769 54.841 54.000 0.120 0.000 0.853 242 D CB 0.446 41.386 40.800 0.234 0.000 0.939 242 D HN 0.473 nan 8.370 nan 0.000 0.481 243 K N 0.368 120.802 120.400 0.056 0.000 2.021 243 K HA -0.106 4.212 4.320 -0.004 0.000 0.205 243 K C 1.073 177.685 176.600 0.019 0.000 1.047 243 K CA 1.100 57.414 56.287 0.046 0.000 0.943 243 K CB 0.216 32.746 32.500 0.050 0.000 0.725 243 K HN -0.118 nan 8.250 nan 0.000 0.439 244 D N 0.261 120.659 120.400 -0.002 0.000 2.347 244 D HA -0.008 4.630 4.640 -0.004 0.000 0.213 244 D C -0.241 176.017 176.300 -0.070 0.000 0.985 244 D CA 0.465 54.451 54.000 -0.024 0.000 0.879 244 D CB 0.240 41.035 40.800 -0.008 0.000 0.919 244 D HN 0.033 nan 8.370 nan 0.000 0.526 245 K N -0.064 120.253 120.400 -0.138 0.000 3.125 245 K HA -0.180 4.137 4.320 -0.004 0.000 0.268 245 K C -0.785 175.651 176.600 -0.272 0.000 1.078 245 K CA 0.494 56.670 56.287 -0.184 0.000 0.775 245 K CB -1.270 31.249 32.500 0.032 0.000 1.253 245 K HN 0.181 nan 8.250 nan 0.000 0.486 246 K N -0.265 119.880 120.400 -0.426 0.000 2.221 246 K HA 0.412 4.730 4.320 -0.004 0.000 0.258 246 K C -0.438 175.929 176.600 -0.389 0.000 0.944 246 K CA -0.758 55.315 56.287 -0.357 0.000 0.823 246 K CB 2.039 34.326 32.500 -0.355 0.000 1.113 246 K HN 0.240 nan 8.250 nan 0.000 0.431 247 c N 5.192 123.679 118.600 -0.188 0.000 2.303 247 c HA 0.277 4.845 4.570 -0.004 0.000 0.341 247 c C -0.220 173.734 174.090 -0.227 0.000 1.244 247 c CA -0.444 55.878 56.329 -0.011 0.000 1.765 247 c CB -1.044 41.560 42.510 0.157 0.000 2.379 247 c HN 0.676 nan 8.230 nan 0.000 0.530 248 H N 6.556 125.572 119.070 -0.090 0.000 2.581 248 H HA 0.332 4.886 4.556 -0.005 0.000 0.308 248 H C -0.052 175.227 175.328 -0.082 0.000 1.040 248 H CA -0.177 55.799 56.048 -0.120 0.000 1.231 248 H CB 0.986 30.608 29.762 -0.234 0.000 1.396 248 H HN 0.620 nan 8.280 nan 0.000 0.467 249 I N 4.557 125.138 120.570 0.018 0.000 2.496 249 I HA -0.001 4.167 4.170 -0.004 0.000 0.285 249 I C 0.393 176.622 176.117 0.186 0.000 1.080 249 I CA -0.115 61.190 61.300 0.009 0.000 1.404 249 I CB 0.674 38.515 38.000 -0.266 0.000 1.403 249 I HN 0.299 nan 8.210 nan 0.000 0.539 250 L N 6.742 128.084 121.223 0.199 0.000 2.265 250 L HA 0.152 4.490 4.340 -0.004 0.000 0.288 250 L C 0.553 177.610 176.870 0.312 0.000 1.058 250 L CA -0.362 54.635 54.840 0.262 0.000 0.809 250 L CB 0.756 42.962 42.059 0.246 0.000 1.179 250 L HN 0.613 nan 8.230 nan 0.000 0.429 251 Y N 4.496 124.814 120.300 0.029 0.000 2.263 251 Y HA 0.124 4.671 4.550 -0.004 0.000 0.292 251 Y C 0.966 176.880 175.900 0.024 0.000 1.130 251 Y CA 0.719 58.659 58.100 -0.267 0.000 1.179 251 Y CB 0.356 38.462 38.460 -0.590 0.000 0.998 251 Y HN 0.356 nan 8.280 nan 0.000 0.532 252 I N 0.935 121.547 120.570 0.070 0.000 2.312 252 I HA 0.203 4.371 4.170 -0.004 0.000 0.291 252 I C 0.798 177.034 176.117 0.198 0.000 1.031 252 I CA 0.031 61.305 61.300 -0.043 0.000 1.293 252 I CB 1.473 39.182 38.000 -0.485 0.000 1.403 252 I HN 0.144 nan 8.210 nan 0.000 0.484 253 A N 5.320 128.260 122.820 0.199 0.000 2.267 253 A HA 0.497 4.815 4.320 -0.004 0.000 0.213 253 A C 1.207 178.978 177.584 0.312 0.000 1.192 253 A CA 0.043 52.252 52.037 0.286 0.000 0.851 253 A CB 0.092 19.232 19.000 0.233 0.000 0.881 253 A HN 0.714 nan 8.150 nan 0.000 0.494 254 A N -0.278 122.718 122.820 0.293 0.000 2.462 254 A HA 0.413 4.731 4.320 -0.004 0.000 0.243 254 A C 0.628 178.538 177.584 0.543 0.000 1.076 254 A CA 0.226 52.495 52.037 0.386 0.000 0.773 254 A CB 0.202 19.466 19.000 0.441 0.000 1.010 254 A HN 0.494 nan 8.150 nan 0.000 0.493 255 Q N -0.307 119.779 119.800 0.476 0.000 2.280 255 Q HA 0.203 4.541 4.340 -0.004 0.000 0.244 255 Q C -0.060 176.201 176.000 0.436 0.000 0.847 255 Q CA 0.411 56.439 55.803 0.375 0.000 0.945 255 Q CB 0.915 29.704 28.738 0.085 0.000 1.115 255 Q HN 0.862 nan 8.270 nan 0.000 0.513 256 E N 0.601 120.985 120.200 0.308 0.000 2.291 256 E HA 0.314 4.662 4.350 -0.004 0.000 0.276 256 E C -1.671 174.658 176.600 -0.452 0.000 0.896 256 E CA -0.458 55.886 56.400 -0.094 0.000 0.774 256 E CB 0.975 30.646 29.700 -0.050 0.000 1.227 256 E HN -0.080 nan 8.360 nan 0.000 0.413 257 N N 3.740 121.828 118.700 -1.020 0.000 2.648 257 N HA 0.305 5.043 4.740 -0.004 0.000 0.261 257 N C -1.355 173.881 175.510 -0.455 0.000 1.138 257 N CA -0.344 52.269 53.050 -0.729 0.000 0.804 257 N CB 0.645 38.602 38.487 -0.883 0.000 1.237 257 N HN 0.381 nan 8.380 nan 0.000 0.532 258 N N 1.053 119.597 118.700 -0.260 0.000 2.416 258 N HA 0.255 4.992 4.740 -0.004 0.000 0.267 258 N C -0.296 175.145 175.510 -0.114 0.000 1.294 258 N CA -0.118 52.837 53.050 -0.159 0.000 0.891 258 N CB 1.024 39.440 38.487 -0.117 0.000 1.238 258 N HN 0.537 nan 8.380 nan 0.000 0.508 259 G N 1.234 109.956 108.800 -0.130 0.000 2.448 259 G HA2 0.220 4.178 3.960 -0.004 0.000 0.309 259 G HA3 0.220 4.178 3.960 -0.004 0.000 0.309 259 G C -1.470 173.383 174.900 -0.077 0.000 1.027 259 G CA -0.931 44.101 45.100 -0.113 0.000 1.104 259 G HN 0.005 nan 8.290 nan 0.000 0.428 260 P HA -0.230 nan 4.420 nan 0.000 0.220 260 P C 2.343 179.622 177.300 -0.035 0.000 1.142 260 P CA 1.788 64.865 63.100 -0.038 0.000 0.801 260 P CB 0.244 31.926 31.700 -0.030 0.000 0.764 261 R N -1.643 118.830 120.500 -0.046 0.000 2.120 261 R HA -0.098 4.240 4.340 -0.004 0.000 0.234 261 R C 1.979 178.260 176.300 -0.032 0.000 1.123 261 R CA 2.222 58.297 56.100 -0.041 0.000 0.975 261 R CB -1.906 28.361 30.300 -0.055 0.000 0.866 261 R HN 0.462 nan 8.270 nan 0.000 0.446 262 Y N -2.793 117.487 120.300 -0.034 0.000 2.830 262 Y HA 0.571 5.118 4.550 -0.004 0.000 0.248 262 Y C 0.392 176.287 175.900 -0.009 0.000 1.119 262 Y CA -0.963 57.126 58.100 -0.018 0.000 1.164 262 Y CB -0.608 37.842 38.460 -0.017 0.000 1.237 262 Y HN 0.429 nan 8.280 nan 0.000 0.598 274 F N 2.103 122.151 119.950 0.164 0.000 2.548 274 F HA -0.085 4.439 4.527 -0.005 0.000 0.403 274 F C 0.103 176.088 175.800 0.308 0.000 1.004 274 F CA 0.054 58.234 58.000 0.301 0.000 1.177 274 F CB 0.283 39.534 39.000 0.418 0.000 0.974 274 F HN 0.363 nan 8.300 nan 0.000 0.541 275 c N 6.737 125.556 118.600 0.365 0.000 2.351 275 c HA 0.709 5.276 4.570 -0.004 0.000 0.326 275 c C -0.415 173.771 174.090 0.161 0.000 1.272 275 c CA -0.673 55.727 56.329 0.120 0.000 1.650 275 c CB -0.020 42.523 42.510 0.054 0.000 2.257 275 c HN 0.715 nan 8.230 nan 0.000 0.505 276 F N 1.375 121.326 119.950 0.002 0.000 2.693 276 F HA 0.841 5.366 4.527 -0.003 0.000 0.309 276 F C -0.837 174.945 175.800 -0.030 0.000 1.129 276 F CA -1.242 56.730 58.000 -0.046 0.000 0.948 276 F CB 1.230 40.194 39.000 -0.060 0.000 1.315 276 F HN 0.631 nan 8.300 nan 0.000 0.447 277 R N 0.664 121.246 120.500 0.137 0.000 2.668 277 R HA 0.683 5.021 4.340 -0.004 0.000 0.272 277 R C -3.510 172.812 176.300 0.037 0.000 1.019 277 R CA -2.024 54.107 56.100 0.052 0.000 0.894 277 R CB 2.363 32.664 30.300 0.002 0.000 1.228 277 R HN 0.406 nan 8.270 nan 0.000 0.460 278 P HA 0.305 nan 4.420 nan 0.000 0.275 278 P C -1.134 176.281 177.300 0.192 0.000 1.228 278 P CA -0.186 62.943 63.100 0.047 0.000 0.786 278 P CB 1.601 33.348 31.700 0.078 0.000 0.927 279 A N 2.492 125.396 122.820 0.140 0.000 2.612 279 A HA 0.473 4.791 4.320 -0.004 0.000 0.293 279 A C -0.819 176.687 177.584 -0.130 0.000 1.075 279 A CA -0.759 51.328 52.037 0.083 0.000 0.680 279 A CB 1.306 20.343 19.000 0.062 0.000 1.279 279 A HN 0.394 nan 8.150 nan 0.000 0.411 280 K N 1.636 121.835 120.400 -0.335 0.000 2.403 280 K HA 0.200 4.518 4.320 -0.004 0.000 0.235 280 K C -0.970 175.594 176.600 -0.059 0.000 1.142 280 K CA -0.214 55.938 56.287 -0.225 0.000 1.114 280 K CB 0.346 32.613 32.500 -0.388 0.000 1.777 280 K HN 0.751 nan 8.250 nan 0.000 0.424 281 D N 1.210 121.484 120.400 -0.210 0.000 2.362 281 D HA 0.002 4.640 4.640 -0.004 0.000 0.242 281 D C 1.278 177.446 176.300 -0.221 0.000 1.132 281 D CA -0.114 53.647 54.000 -0.398 0.000 0.907 281 D CB 0.868 40.994 40.800 -1.122 0.000 1.195 281 D HN 0.298 nan 8.370 nan 0.000 0.429 282 I N 1.849 122.347 120.570 -0.119 0.000 2.248 282 I HA -0.287 3.881 4.170 -0.004 0.000 0.248 282 I C 1.684 177.596 176.117 -0.342 0.000 1.107 282 I CA 1.583 62.689 61.300 -0.323 0.000 1.373 282 I CB -0.100 37.735 38.000 -0.275 0.000 1.055 282 I HN 0.492 nan 8.210 nan 0.000 0.418 283 S N -0.529 114.951 115.700 -0.367 0.000 2.607 283 S HA -0.015 4.452 4.470 -0.004 0.000 0.224 283 S C 1.398 175.832 174.600 -0.276 0.000 0.969 283 S CA 0.332 58.353 58.200 -0.297 0.000 0.927 283 S CB -0.756 62.308 63.200 -0.226 0.000 0.772 283 S HN 0.585 nan 8.310 nan 0.000 0.533 284 F N 1.929 121.638 119.950 -0.401 0.000 2.695 284 F HA 0.171 4.695 4.527 -0.005 0.000 0.303 284 F C 2.452 177.974 175.800 -0.464 0.000 1.091 284 F CA -0.401 57.244 58.000 -0.592 0.000 1.300 284 F CB -0.010 38.886 39.000 -0.174 0.000 1.071 284 F HN 0.343 nan 8.300 nan 0.000 0.578 285 Q N 0.595 120.262 119.800 -0.223 0.000 2.181 285 Q HA -0.208 4.129 4.340 -0.004 0.000 0.205 285 Q C 0.843 176.775 176.000 -0.112 0.000 0.980 285 Q CA 1.693 57.372 55.803 -0.207 0.000 0.862 285 Q CB -0.417 28.172 28.738 -0.249 0.000 0.905 285 Q HN 0.276 nan 8.270 nan 0.000 0.429 286 N N -0.580 118.078 118.700 -0.069 0.000 2.336 286 N HA 0.044 4.782 4.740 -0.004 0.000 0.189 286 N C -0.715 174.967 175.510 0.286 0.000 1.113 286 N CA 0.227 53.353 53.050 0.127 0.000 0.858 286 N CB 0.250 38.801 38.487 0.106 0.000 0.970 286 N HN 0.222 nan 8.380 nan 0.000 0.471 287 Y N 0.895 121.255 120.300 0.100 0.000 2.301 287 Y HA 0.356 4.903 4.550 -0.005 0.000 0.325 287 Y C 0.862 176.806 175.900 0.073 0.000 1.203 287 Y CA -0.986 57.161 58.100 0.079 0.000 1.255 287 Y CB 0.788 39.280 38.460 0.054 0.000 1.232 287 Y HN -0.298 nan 8.280 nan 0.000 0.501 288 T N 2.684 117.362 114.554 0.208 0.000 2.879 288 T HA 0.228 4.576 4.350 -0.004 0.000 0.290 288 T C -1.481 173.225 174.700 0.011 0.000 0.993 288 T CA -0.638 61.454 62.100 -0.013 0.000 0.975 288 T CB 0.716 69.437 68.868 -0.245 0.000 0.981 288 T HN 0.382 nan 8.240 nan 0.000 0.439 289 Y N 3.877 124.110 120.300 -0.111 0.000 2.365 289 Y HA 0.593 5.141 4.550 -0.004 0.000 0.340 289 Y C -0.845 175.001 175.900 -0.090 0.000 1.016 289 Y CA -0.786 57.280 58.100 -0.056 0.000 1.196 289 Y CB 0.360 38.809 38.460 -0.017 0.000 1.167 289 Y HN 0.497 nan 8.280 nan 0.000 0.509 290 L N 6.698 127.702 121.223 -0.364 0.000 2.343 290 L HA 0.423 4.761 4.340 -0.004 0.000 0.278 290 L C -0.024 176.703 176.870 -0.238 0.000 0.996 290 L CA -0.840 53.858 54.840 -0.236 0.000 0.831 290 L CB 1.629 43.568 42.059 -0.199 0.000 1.232 290 L HN 0.648 nan 8.230 nan 0.000 0.413 291 S N 1.471 117.115 115.700 -0.094 0.000 2.632 291 S HA 0.203 4.670 4.470 -0.004 0.000 0.267 291 S C 1.096 175.654 174.600 -0.070 0.000 1.276 291 S CA -0.472 57.691 58.200 -0.063 0.000 0.998 291 S CB 1.142 64.343 63.200 0.002 0.000 0.953 291 S HN 0.785 nan 8.310 nan 0.000 0.547 292 K N 1.091 121.446 120.400 -0.075 0.000 2.286 292 K HA -0.106 4.212 4.320 -0.004 0.000 0.203 292 K C 0.769 177.347 176.600 -0.037 0.000 1.045 292 K CA 1.661 57.910 56.287 -0.062 0.000 0.935 292 K CB -0.476 31.970 32.500 -0.091 0.000 0.737 292 K HN 0.437 nan 8.250 nan 0.000 0.460 293 N N 0.681 119.360 118.700 -0.035 0.000 2.280 293 N HA 0.058 4.795 4.740 -0.004 0.000 0.192 293 N C -0.672 174.845 175.510 0.011 0.000 1.109 293 N CA -0.101 52.940 53.050 -0.016 0.000 0.855 293 N CB 0.470 38.936 38.487 -0.035 0.000 0.974 293 N HN -0.056 nan 8.380 nan 0.000 0.482 294 V N 2.700 122.619 119.914 0.007 0.000 2.583 294 V HA -0.067 4.051 4.120 -0.004 0.000 0.302 294 V C 0.754 176.911 176.094 0.105 0.000 1.033 294 V CA -0.166 62.154 62.300 0.033 0.000 1.194 294 V CB -0.237 31.558 31.823 -0.046 0.000 0.879 294 V HN 0.054 nan 8.190 nan 0.000 0.482 295 V N 2.689 122.704 119.914 0.167 0.000 2.775 295 V HA 0.300 4.418 4.120 -0.004 0.000 0.299 295 V C 1.248 177.493 176.094 0.251 0.000 1.062 295 V CA -0.511 61.898 62.300 0.181 0.000 1.063 295 V CB 0.980 32.895 31.823 0.153 0.000 0.994 295 V HN 0.728 nan 8.190 nan 0.000 0.483 296 D N 3.212 123.715 120.400 0.172 0.000 2.157 296 D HA -0.201 4.437 4.640 -0.004 0.000 0.191 296 D C 1.334 177.647 176.300 0.022 0.000 1.004 296 D CA 2.679 56.754 54.000 0.125 0.000 0.854 296 D CB -0.186 40.694 40.800 0.133 0.000 0.936 296 D HN 1.000 nan 8.370 nan 0.000 0.446 297 N N 0.428 119.137 118.700 0.015 0.000 2.380 297 N HA -0.034 4.704 4.740 -0.004 0.000 0.255 297 N C 1.416 176.872 175.510 -0.091 0.000 1.158 297 N CA -0.416 52.577 53.050 -0.095 0.000 0.878 297 N CB -1.182 37.280 38.487 -0.041 0.000 1.138 297 N HN 0.480 nan 8.380 nan 0.000 0.509 298 W N 0.678 122.004 121.300 0.045 0.000 2.364 298 W HA -0.054 4.603 4.660 -0.005 0.000 0.281 298 W C 0.312 176.874 176.519 0.072 0.000 1.219 298 W CA 0.435 57.820 57.345 0.066 0.000 1.220 298 W CB -0.519 28.990 29.460 0.083 0.000 1.127 298 W HN 0.155 nan 8.180 nan 0.000 0.556 299 E N 1.049 120.779 120.200 -0.783 0.000 2.150 299 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 299 E C 2.296 178.759 176.600 -0.228 0.000 0.985 299 E CA 1.732 57.731 56.400 -0.670 0.000 0.814 299 E CB -0.091 29.086 29.700 -0.871 0.000 0.752 299 E HN 0.114 nan 8.360 nan 0.000 0.466 300 K N 0.048 120.341 120.400 -0.179 0.000 2.186 300 K HA -0.013 4.305 4.320 -0.004 0.000 0.202 300 K C 2.088 178.660 176.600 -0.047 0.000 1.052 300 K CA 0.980 57.209 56.287 -0.097 0.000 0.965 300 K CB 0.303 32.752 32.500 -0.084 0.000 0.746 300 K HN 0.286 nan 8.250 nan 0.000 0.457 301 V N -3.838 116.079 119.914 0.005 0.000 3.645 301 V HA 0.398 4.516 4.120 -0.004 0.000 0.275 301 V C 0.648 176.782 176.094 0.067 0.000 1.356 301 V CA -0.547 61.773 62.300 0.032 0.000 1.051 301 V CB -0.314 31.543 31.823 0.057 0.000 0.828 301 V HN 0.257 nan 8.190 nan 0.000 0.441 302 c N 1.300 119.990 118.600 0.151 0.000 2.614 302 c HA 0.728 5.295 4.570 -0.004 0.000 0.320 302 c C -2.583 171.620 174.090 0.189 0.000 1.200 302 c CA -1.237 55.221 56.329 0.214 0.000 1.700 302 c CB 1.745 44.488 42.510 0.387 0.000 2.275 302 c HN 0.310 nan 8.230 nan 0.000 0.492 303 P HA 0.295 nan 4.420 nan 0.000 0.271 303 P C 0.098 177.557 177.300 0.265 0.000 1.218 303 P CA 0.114 63.335 63.100 0.201 0.000 0.780 303 P CB 0.845 32.732 31.700 0.312 0.000 0.901 304 R N 1.384 121.966 120.500 0.137 0.000 4.480 304 R HA 0.206 4.543 4.340 -0.004 0.000 0.131 304 R C -0.169 176.069 176.300 -0.104 0.000 1.015 304 R CA -0.110 55.875 56.100 -0.192 0.000 0.941 304 R CB 0.325 30.488 30.300 -0.229 0.000 1.426 304 R HN 0.263 nan 8.270 nan 0.000 0.435 305 K N 1.851 122.244 120.400 -0.011 0.000 2.144 305 K HA 0.244 4.561 4.320 -0.004 0.000 0.270 305 K C -0.537 176.136 176.600 0.122 0.000 1.005 305 K CA -0.512 55.792 56.287 0.029 0.000 0.932 305 K CB 0.823 33.328 32.500 0.007 0.000 1.021 305 K HN 0.242 nan 8.250 nan 0.000 0.462 306 N N 1.805 120.573 118.700 0.113 0.000 2.424 306 N HA 0.160 4.897 4.740 -0.004 0.000 0.257 306 N C -0.453 175.116 175.510 0.098 0.000 1.250 306 N CA -0.022 53.100 53.050 0.120 0.000 0.946 306 N CB 0.617 39.172 38.487 0.114 0.000 1.175 306 N HN 0.274 nan 8.380 nan 0.000 0.477 307 L N 1.734 122.993 121.223 0.060 0.000 2.294 307 L HA 0.304 4.642 4.340 -0.004 0.000 0.283 307 L C 0.426 177.325 176.870 0.047 0.000 1.015 307 L CA -0.574 54.304 54.840 0.064 0.000 0.831 307 L CB 1.091 43.172 42.059 0.036 0.000 1.217 307 L HN 0.241 nan 8.230 nan 0.000 0.420 308 Q N 2.447 122.291 119.800 0.073 0.000 2.394 308 Q HA 0.161 4.499 4.340 -0.004 0.000 0.248 308 Q C 0.178 176.216 176.000 0.064 0.000 0.992 308 Q CA -0.401 55.443 55.803 0.068 0.000 0.888 308 Q CB 0.411 29.189 28.738 0.067 0.000 1.257 308 Q HN 0.487 nan 8.270 nan 0.000 0.462 309 N N -1.049 117.687 118.700 0.060 0.000 2.725 309 N HA -0.201 4.537 4.740 -0.004 0.000 0.249 309 N C -1.552 173.983 175.510 0.042 0.000 1.103 309 N CA 1.244 54.329 53.050 0.059 0.000 0.707 309 N CB -0.965 37.558 38.487 0.060 0.000 1.043 309 N HN 0.655 nan 8.380 nan 0.000 0.553 310 A N -0.062 122.770 122.820 0.020 0.000 2.486 310 A HA 0.712 5.029 4.320 -0.004 0.000 0.300 310 A C -0.442 177.062 177.584 -0.132 0.000 1.048 310 A CA -0.703 51.287 52.037 -0.079 0.000 0.696 310 A CB 2.062 21.000 19.000 -0.104 0.000 1.278 310 A HN 0.137 nan 8.150 nan 0.000 0.405 311 K N 2.534 122.791 120.400 -0.239 0.000 2.541 311 K HA 0.518 4.835 4.320 -0.004 0.000 0.250 311 K C -1.424 175.010 176.600 -0.277 0.000 0.950 311 K CA -0.491 55.614 56.287 -0.304 0.000 0.805 311 K CB 0.930 33.144 32.500 -0.476 0.000 1.166 311 K HN 0.632 nan 8.250 nan 0.000 0.430 312 F N 1.826 121.711 119.950 -0.108 0.000 2.607 312 F HA 0.173 4.697 4.527 -0.004 0.000 0.374 312 F C 1.409 177.030 175.800 -0.299 0.000 1.104 312 F CA 0.728 58.643 58.000 -0.143 0.000 1.296 312 F CB 0.835 39.907 39.000 0.120 0.000 1.085 312 F HN 0.657 nan 8.300 nan 0.000 0.584 313 G N 3.051 111.795 108.800 -0.094 0.000 2.827 313 G HA2 0.697 4.655 3.960 -0.004 0.000 0.296 313 G HA3 0.697 4.655 3.960 -0.004 0.000 0.296 313 G C -1.877 172.921 174.900 -0.170 0.000 1.362 313 G CA -0.985 43.991 45.100 -0.207 0.000 0.809 313 G HN 0.475 nan 8.290 nan 0.000 0.522 314 L N 0.382 121.515 121.223 -0.150 0.000 2.346 314 L HA 0.419 4.757 4.340 -0.004 0.000 0.276 314 L C -0.507 176.367 176.870 0.006 0.000 1.006 314 L CA -0.780 54.016 54.840 -0.073 0.000 0.817 314 L CB 2.425 44.415 42.059 -0.115 0.000 1.272 314 L HN 0.572 nan 8.230 nan 0.000 0.421 315 W N 5.170 126.408 121.300 -0.104 0.000 2.485 315 W HA 0.440 5.097 4.660 -0.004 0.000 0.315 315 W C -1.503 174.964 176.519 -0.087 0.000 1.304 315 W CA -0.168 57.135 57.345 -0.069 0.000 1.345 315 W CB 1.120 30.579 29.460 -0.002 0.000 1.368 315 W HN 0.167 nan 8.180 nan 0.000 0.497 316 V N 6.929 126.555 119.914 -0.480 0.000 2.567 316 V HA 0.072 4.190 4.120 -0.004 0.000 0.298 316 V C -0.516 175.186 176.094 -0.653 0.000 1.047 316 V CA -0.851 61.202 62.300 -0.411 0.000 0.880 316 V CB 1.585 33.240 31.823 -0.280 0.000 1.009 316 V HN 0.537 nan 8.190 nan 0.000 0.429 317 D N 3.971 123.957 120.400 -0.690 0.000 2.812 317 D HA -0.161 4.476 4.640 -0.004 0.000 0.237 317 D C 1.288 176.956 176.300 -1.053 0.000 1.162 317 D CA 1.624 54.887 54.000 -1.229 0.000 0.740 317 D CB -0.917 39.105 40.800 -1.298 0.000 1.000 317 D HN 1.540 nan 8.370 nan 0.000 0.416 318 G N 0.426 108.790 108.800 -0.727 0.000 2.258 318 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.274 318 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.274 318 G C 0.147 174.498 174.900 -0.915 0.000 1.021 318 G CA 0.688 45.513 45.100 -0.458 0.000 0.798 318 G HN 0.689 nan 8.290 nan 0.000 0.507 319 N N -1.626 116.163 118.700 -1.518 0.000 2.405 319 N HA 0.302 5.039 4.740 -0.004 0.000 0.274 319 N C -0.809 174.099 175.510 -1.004 0.000 1.170 319 N CA -0.318 52.078 53.050 -1.090 0.000 0.848 319 N CB 1.858 40.029 38.487 -0.527 0.000 1.629 319 N HN 0.138 nan 8.380 nan 0.000 0.481 320 c N 2.282 120.621 118.600 -0.436 0.000 2.442 320 c HA 0.361 4.928 4.570 -0.004 0.000 0.362 320 c C 0.237 174.207 174.090 -0.200 0.000 1.242 320 c CA 0.013 56.254 56.329 -0.148 0.000 1.741 320 c CB -1.078 41.422 42.510 -0.016 0.000 2.378 320 c HN 0.574 nan 8.230 nan 0.000 0.549 321 E N 2.675 122.751 120.200 -0.207 0.000 2.227 321 E HA 0.367 4.715 4.350 -0.004 0.000 0.268 321 E C -0.291 176.193 176.600 -0.194 0.000 0.990 321 E CA -0.412 55.869 56.400 -0.198 0.000 0.856 321 E CB 0.795 30.373 29.700 -0.203 0.000 1.159 321 E HN 0.616 nan 8.360 nan 0.000 0.401 322 D N 1.390 121.676 120.400 -0.189 0.000 2.443 322 D HA 0.015 4.652 4.640 -0.004 0.000 0.239 322 D C 0.204 176.364 176.300 -0.232 0.000 1.136 322 D CA 0.000 53.873 54.000 -0.212 0.000 0.879 322 D CB 0.494 41.187 40.800 -0.178 0.000 1.195 322 D HN 0.276 nan 8.370 nan 0.000 0.443 323 I N 4.990 125.364 120.570 -0.327 0.000 2.752 323 I HA -0.086 4.082 4.170 -0.004 0.000 0.286 323 I C -0.804 175.183 176.117 -0.216 0.000 1.180 323 I CA -0.935 60.133 61.300 -0.387 0.000 1.404 323 I CB -0.140 37.395 38.000 -0.776 0.000 1.389 323 I HN 0.247 nan 8.210 nan 0.000 0.549 324 P HA -0.144 nan 4.420 nan 0.000 0.218 324 P C 0.461 177.788 177.300 0.044 0.000 1.149 324 P CA 1.440 64.513 63.100 -0.046 0.000 0.817 324 P CB 0.272 31.955 31.700 -0.029 0.000 0.785 325 H N -0.422 118.627 119.070 -0.034 0.000 2.708 325 H HA 0.487 5.041 4.556 -0.004 0.000 0.320 325 H C -1.608 173.793 175.328 0.122 0.000 0.991 325 H CA -0.623 55.451 56.048 0.042 0.000 1.243 325 H CB 1.423 31.228 29.762 0.072 0.000 1.446 325 H HN -0.254 nan 8.280 nan 0.000 0.502 326 V N 5.386 125.096 119.914 -0.340 0.000 2.760 326 V HA 0.202 4.320 4.120 -0.004 0.000 0.309 326 V C -0.713 175.230 176.094 -0.251 0.000 1.077 326 V CA -0.851 61.353 62.300 -0.161 0.000 0.910 326 V CB 2.311 34.121 31.823 -0.021 0.000 1.008 326 V HN 0.836 nan 8.190 nan 0.000 0.424 327 N N 3.079 121.678 118.700 -0.168 0.000 2.421 327 N HA 0.481 5.219 4.740 -0.004 0.000 0.285 327 N C -0.974 174.280 175.510 -0.427 0.000 1.027 327 N CA -0.623 52.248 53.050 -0.299 0.000 0.918 327 N CB 1.914 40.271 38.487 -0.217 0.000 1.152 327 N HN 0.692 nan 8.380 nan 0.000 0.485 328 E N 2.825 122.635 120.200 -0.651 0.000 2.171 328 E HA 0.395 4.743 4.350 -0.004 0.000 0.271 328 E C -1.449 174.702 176.600 -0.748 0.000 0.916 328 E CA -0.467 55.652 56.400 -0.468 0.000 0.774 328 E CB 0.876 30.450 29.700 -0.210 0.000 1.128 328 E HN 0.381 nan 8.360 nan 0.000 0.403 329 F N 3.697 123.678 119.950 0.052 0.000 2.599 329 F HA 0.445 4.969 4.527 -0.004 0.000 0.311 329 F C -2.112 173.721 175.800 0.054 0.000 1.076 329 F CA -2.155 55.867 58.000 0.036 0.000 0.937 329 F CB 1.921 40.931 39.000 0.018 0.000 1.282 329 F HN 0.312 nan 8.300 nan 0.000 0.460 330 P HA 0.398 nan 4.420 nan 0.000 0.275 330 P C -1.403 175.990 177.300 0.154 0.000 1.227 330 P CA -0.196 62.999 63.100 0.157 0.000 0.781 330 P CB 1.426 33.190 31.700 0.107 0.000 0.906 331 A N 3.324 126.248 122.820 0.173 0.000 2.456 331 A HA 0.397 4.715 4.320 -0.004 0.000 0.288 331 A C 0.972 178.658 177.584 0.170 0.000 1.042 331 A CA -0.727 51.381 52.037 0.119 0.000 0.738 331 A CB 0.294 19.333 19.000 0.065 0.000 1.266 331 A HN 0.589 nan 8.150 nan 0.000 0.407 332 I N -0.739 119.883 120.570 0.086 0.000 2.493 332 I HA 0.122 4.290 4.170 -0.004 0.000 0.254 332 I C 0.369 176.573 176.117 0.146 0.000 1.160 332 I CA 1.227 62.592 61.300 0.108 0.000 1.445 332 I CB -0.342 37.695 38.000 0.061 0.000 1.086 332 I HN 0.583 nan 8.210 nan 0.000 0.433 333 D N -0.564 119.867 120.400 0.051 0.000 2.664 333 D HA 0.172 4.810 4.640 -0.004 0.000 0.292 333 D C 0.377 176.420 176.300 -0.428 0.000 1.214 333 D CA -0.760 53.244 54.000 0.006 0.000 0.932 333 D CB 1.032 41.869 40.800 0.061 0.000 1.420 333 D HN -0.089 nan 8.370 nan 0.000 0.471 334 L N -0.063 120.943 121.223 -0.362 0.000 2.083 334 L HA 0.059 4.396 4.340 -0.004 0.000 0.209 334 L C 1.823 178.550 176.870 -0.238 0.000 1.083 334 L CA 1.588 56.136 54.840 -0.487 0.000 0.752 334 L CB -0.878 41.136 42.059 -0.076 0.000 0.899 334 L HN 0.547 nan 8.230 nan 0.000 0.433 335 F N 0.611 120.443 119.950 -0.196 0.000 2.126 335 F HA -0.187 4.338 4.527 -0.003 0.000 0.299 335 F C 2.298 178.007 175.800 -0.151 0.000 1.096 335 F CA 1.848 59.766 58.000 -0.136 0.000 1.255 335 F CB -0.346 38.597 39.000 -0.096 0.000 0.997 335 F HN 0.186 nan 8.300 nan 0.000 0.479 336 E N -0.353 119.609 120.200 -0.396 0.000 2.110 336 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 336 E C 2.562 178.956 176.600 -0.344 0.000 0.988 336 E CA 1.266 57.402 56.400 -0.439 0.000 0.804 336 E CB -1.403 28.161 29.700 -0.226 0.000 0.745 336 E HN 0.564 nan 8.360 nan 0.000 0.458 337 c N 1.909 120.306 118.600 -0.338 0.000 2.453 337 c HA -0.045 4.523 4.570 -0.004 0.000 0.277 337 c C 2.539 176.552 174.090 -0.129 0.000 1.262 337 c CA 1.010 57.211 56.329 -0.214 0.000 1.718 337 c CB -1.174 41.129 42.510 -0.345 0.000 2.031 337 c HN 0.454 nan 8.230 nan 0.000 0.480 338 N N 0.431 119.041 118.700 -0.149 0.000 2.149 338 N HA -0.171 4.566 4.740 -0.004 0.000 0.188 338 N C 1.805 177.266 175.510 -0.081 0.000 1.019 338 N CA 1.372 54.385 53.050 -0.061 0.000 0.857 338 N CB -0.328 38.152 38.487 -0.012 0.000 0.997 338 N HN 0.622 nan 8.380 nan 0.000 0.426 339 K N 0.548 120.803 120.400 -0.241 0.000 2.057 339 K HA -0.073 4.245 4.320 -0.004 0.000 0.207 339 K C 2.237 178.792 176.600 -0.075 0.000 1.049 339 K CA 0.846 56.998 56.287 -0.226 0.000 0.931 339 K CB -0.102 32.123 32.500 -0.458 0.000 0.714 339 K HN 0.265 nan 8.250 nan 0.000 0.440 340 L N 0.631 121.786 121.223 -0.114 0.000 2.056 340 L HA -0.162 4.176 4.340 -0.004 0.000 0.207 340 L C 2.405 179.249 176.870 -0.043 0.000 1.078 340 L CA 0.794 55.571 54.840 -0.105 0.000 0.749 340 L CB -0.520 41.470 42.059 -0.114 0.000 0.901 340 L HN -0.024 nan 8.230 nan 0.000 0.433 341 V N -0.152 119.771 119.914 0.015 0.000 2.295 341 V HA -0.330 3.788 4.120 -0.004 0.000 0.246 341 V C 2.291 178.398 176.094 0.022 0.000 1.049 341 V CA 2.007 64.329 62.300 0.037 0.000 1.024 341 V CB -0.675 31.179 31.823 0.052 0.000 0.648 341 V HN 0.342 nan 8.190 nan 0.000 0.447 342 F N 1.290 121.182 119.950 -0.096 0.000 2.120 342 F HA -0.201 4.324 4.527 -0.004 0.000 0.300 342 F C 2.465 178.205 175.800 -0.100 0.000 1.095 342 F CA 1.946 59.884 58.000 -0.103 0.000 1.249 342 F CB -0.165 38.775 39.000 -0.099 0.000 0.995 342 F HN 0.144 nan 8.300 nan 0.000 0.480 343 E N 0.328 120.488 120.200 -0.067 0.000 2.204 343 E HA -0.118 4.230 4.350 -0.004 0.000 0.194 343 E C 2.187 178.670 176.600 -0.196 0.000 0.989 343 E CA 1.118 57.421 56.400 -0.161 0.000 0.824 343 E CB -0.297 29.348 29.700 -0.092 0.000 0.756 343 E HN 0.491 nan 8.360 nan 0.000 0.477 344 L N 1.021 122.158 121.223 -0.143 0.000 2.585 344 L HA 0.067 4.405 4.340 -0.004 0.000 0.226 344 L C 1.242 178.095 176.870 -0.029 0.000 1.113 344 L CA -0.223 54.566 54.840 -0.085 0.000 0.876 344 L CB 0.073 42.094 42.059 -0.063 0.000 1.072 344 L HN -0.050 nan 8.230 nan 0.000 0.468 345 S N 0.640 116.257 115.700 -0.138 0.000 2.617 345 S HA 0.402 4.870 4.470 -0.004 0.000 0.255 345 S C 0.684 175.198 174.600 -0.144 0.000 1.318 345 S CA -0.412 57.692 58.200 -0.160 0.000 0.978 345 S CB 0.803 63.848 63.200 -0.258 0.000 0.961 345 S HN 0.155 nan 8.310 nan 0.000 0.582 346 A N 0.661 123.397 122.820 -0.141 0.000 2.598 346 A HA 0.422 4.739 4.320 -0.004 0.000 0.239 346 A C 0.472 177.991 177.584 -0.109 0.000 1.032 346 A CA 0.364 52.349 52.037 -0.088 0.000 0.760 346 A CB -0.713 18.251 19.000 -0.060 0.000 0.946 346 A HN 1.159 nan 8.150 nan 0.000 0.512 347 S N 0.726 116.380 115.700 -0.076 0.000 2.572 347 S HA 0.464 4.931 4.470 -0.004 0.000 0.274 347 S C -0.617 173.955 174.600 -0.048 0.000 1.150 347 S CA -0.721 57.426 58.200 -0.087 0.000 0.944 347 S CB 1.150 64.284 63.200 -0.109 0.000 1.071 347 S HN 0.609 nan 8.310 nan 0.000 0.479 348 D N 2.565 122.937 120.400 -0.047 0.000 2.340 348 D HA 0.147 4.784 4.640 -0.004 0.000 0.217 348 D C 0.376 176.661 176.300 -0.024 0.000 1.081 348 D CA 0.415 54.397 54.000 -0.030 0.000 0.842 348 D CB 0.391 41.165 40.800 -0.044 0.000 0.934 348 D HN 0.735 nan 8.370 nan 0.000 0.511 349 Q N -0.056 119.719 119.800 -0.041 0.000 2.353 349 Q HA 0.484 4.821 4.340 -0.004 0.000 0.275 349 Q C -3.206 172.767 176.000 -0.045 0.000 1.029 349 Q CA -1.773 53.976 55.803 -0.091 0.000 0.848 349 Q CB 2.717 31.387 28.738 -0.113 0.000 1.390 349 Q HN -0.253 nan 8.270 nan 0.000 0.401 350 P HA 0.121 nan 4.420 nan 0.000 0.274 350 P C -0.977 176.339 177.300 0.027 0.000 1.231 350 P CA -0.255 62.853 63.100 0.013 0.000 0.790 350 P CB 0.809 32.542 31.700 0.055 0.000 0.951 351 K N 1.698 122.100 120.400 0.003 0.000 2.448 351 K HA -0.025 4.292 4.320 -0.004 0.000 0.278 351 K C 0.773 177.385 176.600 0.021 0.000 1.009 351 K CA 0.250 56.533 56.287 -0.006 0.000 0.995 351 K CB -0.092 32.389 32.500 -0.033 0.000 0.917 351 K HN 0.445 nan 8.250 nan 0.000 0.481 352 Q N -0.643 119.158 119.800 0.001 0.000 2.362 352 Q HA -0.279 4.058 4.340 -0.004 0.000 0.220 352 Q C -0.523 175.489 176.000 0.019 0.000 0.713 352 Q CA 0.846 56.644 55.803 -0.009 0.000 1.345 352 Q CB -1.700 27.031 28.738 -0.012 0.000 1.570 352 Q HN 0.670 nan 8.270 nan 0.000 0.701 353 Y N 1.141 121.401 120.300 -0.066 0.000 2.712 353 Y HA 0.223 4.770 4.550 -0.004 0.000 0.333 353 Y C 0.728 176.578 175.900 -0.082 0.000 1.225 353 Y CA 1.979 60.036 58.100 -0.071 0.000 1.499 353 Y CB 0.031 38.430 38.460 -0.102 0.000 1.288 353 Y HN 0.383 nan 8.280 nan 0.000 0.575 389 R N -0.439 120.012 120.500 -0.082 0.000 2.293 389 R HA -0.025 4.313 4.340 -0.004 0.000 0.219 389 R C 1.569 177.714 176.300 -0.258 0.000 1.091 389 R CA 1.544 57.537 56.100 -0.179 0.000 1.004 389 R CB -1.774 28.365 30.300 -0.269 0.000 0.865 389 R HN 0.594 nan 8.270 nan 0.000 0.469 390 Y N 0.512 120.765 120.300 -0.079 0.000 2.546 390 Y HA 0.121 4.668 4.550 -0.004 0.000 0.287 390 Y C 0.591 176.413 175.900 -0.130 0.000 1.158 390 Y CA 0.221 58.251 58.100 -0.116 0.000 1.307 390 Y CB 0.414 38.782 38.460 -0.152 0.000 1.036 390 Y HN 0.181 nan 8.280 nan 0.000 0.532 391 K N 0.599 120.969 120.400 -0.050 0.000 2.276 391 K HA 0.071 4.389 4.320 -0.004 0.000 0.285 391 K C 1.180 177.622 176.600 -0.265 0.000 1.062 391 K CA 0.225 56.369 56.287 -0.238 0.000 0.918 391 K CB 1.212 33.427 32.500 -0.476 0.000 1.055 391 K HN 0.118 nan 8.250 nan 0.000 0.477 392 S N 2.707 118.295 115.700 -0.187 0.000 2.406 392 S HA -0.164 4.304 4.470 -0.004 0.000 0.228 392 S C 0.662 175.260 174.600 -0.004 0.000 1.020 392 S CA 0.597 58.753 58.200 -0.072 0.000 0.965 392 S CB -0.280 62.898 63.200 -0.036 0.000 0.798 392 S HN 0.813 nan 8.310 nan 0.000 0.488 393 H N 0.869 119.945 119.070 0.010 0.000 2.861 393 H HA -0.168 4.386 4.556 -0.004 0.000 0.289 393 H C 1.307 176.650 175.328 0.026 0.000 1.176 393 H CA 0.938 56.991 56.048 0.009 0.000 1.146 393 H CB -2.000 27.768 29.762 0.010 0.000 1.330 393 H HN 1.013 nan 8.280 nan 0.000 0.379 394 G N -0.264 108.593 108.800 0.096 0.000 2.179 394 G HA2 -0.315 3.643 3.960 -0.004 0.000 0.260 394 G HA3 -0.315 3.643 3.960 -0.004 0.000 0.260 394 G C 0.274 175.216 174.900 0.070 0.000 0.977 394 G CA 0.476 45.636 45.100 0.101 0.000 0.641 394 G HN 0.471 nan 8.290 nan 0.000 0.533 395 K N 0.712 121.159 120.400 0.079 0.000 2.339 395 K HA 0.558 4.875 4.320 -0.004 0.000 0.286 395 K C 0.689 177.303 176.600 0.023 0.000 1.050 395 K CA 0.556 56.886 56.287 0.072 0.000 0.956 395 K CB 1.232 33.780 32.500 0.080 0.000 0.990 395 K HN 0.835 nan 8.250 nan 0.000 0.475 396 G N 1.546 110.345 108.800 -0.001 0.000 2.315 396 G HA2 0.054 4.011 3.960 -0.004 0.000 0.294 396 G HA3 0.054 4.011 3.960 -0.004 0.000 0.294 396 G C -1.862 172.989 174.900 -0.082 0.000 1.300 396 G CA -0.922 44.168 45.100 -0.017 0.000 0.843 396 G HN 0.417 nan 8.290 nan 0.000 0.527 397 Y N 2.159 122.455 120.300 -0.008 0.000 2.636 397 Y HA 0.249 4.797 4.550 -0.004 0.000 0.334 397 Y C 1.601 177.400 175.900 -0.169 0.000 1.286 397 Y CA -0.482 57.625 58.100 0.011 0.000 1.688 397 Y CB 0.247 38.740 38.460 0.055 0.000 1.662 397 Y HN 0.358 nan 8.280 nan 0.000 0.465 398 N N 0.612 119.080 118.700 -0.387 0.000 2.353 398 N HA -0.031 4.707 4.740 -0.004 0.000 0.185 398 N C -0.360 174.638 175.510 -0.854 0.000 1.098 398 N CA 0.460 53.011 53.050 -0.832 0.000 0.872 398 N CB 0.384 37.940 38.487 -1.551 0.000 0.970 398 N HN 0.462 nan 8.380 nan 0.000 0.467 399 W N 0.240 121.316 121.300 -0.374 0.000 2.864 399 W HA 0.639 5.296 4.660 -0.004 0.000 0.343 399 W C 0.033 176.281 176.519 -0.452 0.000 1.109 399 W CA -1.012 56.018 57.345 -0.526 0.000 1.192 399 W CB 1.810 30.555 29.460 -1.192 0.000 1.426 399 W HN -0.242 nan 8.180 nan 0.000 0.529 400 G N 1.734 110.656 108.800 0.203 0.000 2.731 400 G HA2 0.280 4.238 3.960 -0.004 0.000 0.298 400 G HA3 0.280 4.238 3.960 -0.004 0.000 0.298 400 G C -1.354 173.827 174.900 0.469 0.000 1.424 400 G CA -0.716 44.575 45.100 0.319 0.000 1.029 400 G HN 0.294 nan 8.290 nan 0.000 0.518 401 N N 0.634 119.643 118.700 0.516 0.000 2.437 401 N HA 0.248 4.985 4.740 -0.004 0.000 0.259 401 N C -1.496 174.312 175.510 0.497 0.000 0.983 401 N CA -0.342 52.978 53.050 0.450 0.000 0.937 401 N CB 1.950 40.643 38.487 0.343 0.000 1.122 401 N HN 0.500 nan 8.380 nan 0.000 0.499 402 Y N 2.612 123.080 120.300 0.279 0.000 2.353 402 Y HA 0.236 4.784 4.550 -0.004 0.000 0.340 402 Y C 0.021 175.843 175.900 -0.130 0.000 0.972 402 Y CA -0.967 57.202 58.100 0.115 0.000 1.157 402 Y CB 0.384 38.886 38.460 0.070 0.000 1.157 402 Y HN 0.369 nan 8.280 nan 0.000 0.495 403 N N 4.051 122.233 118.700 -0.863 0.000 2.439 403 N HA -0.014 4.724 4.740 -0.004 0.000 0.243 403 N C 0.967 175.762 175.510 -1.192 0.000 1.088 403 N CA 0.605 52.925 53.050 -1.217 0.000 0.940 403 N CB 1.085 39.046 38.487 -0.877 0.000 1.180 403 N HN 0.889 nan 8.380 nan 0.000 0.505 404 T N 0.453 114.437 114.554 -0.950 0.000 2.962 404 T HA -0.031 4.316 4.350 -0.004 0.000 0.270 404 T C 0.997 175.499 174.700 -0.330 0.000 1.088 404 T CA 1.021 62.763 62.100 -0.597 0.000 1.127 404 T CB 0.094 68.828 68.868 -0.223 0.000 0.883 404 T HN 0.537 nan 8.240 nan 0.000 0.493 405 E N 1.277 121.279 120.200 -0.331 0.000 2.127 405 E HA -0.006 4.341 4.350 -0.004 0.000 0.191 405 E C 2.356 178.859 176.600 -0.161 0.000 0.964 405 E CA 1.343 57.628 56.400 -0.192 0.000 0.832 405 E CB -0.129 29.473 29.700 -0.163 0.000 0.790 405 E HN 0.747 nan 8.360 nan 0.000 0.465 406 T N -1.687 112.742 114.554 -0.208 0.000 3.081 406 T HA 0.026 4.373 4.350 -0.004 0.000 0.250 406 T C 0.579 175.214 174.700 -0.109 0.000 1.100 406 T CA -0.118 61.903 62.100 -0.132 0.000 1.038 406 T CB 0.042 68.843 68.868 -0.112 0.000 0.962 406 T HN 0.059 nan 8.240 nan 0.000 0.516 407 Q N 0.773 120.466 119.800 -0.178 0.000 2.464 407 Q HA -0.109 4.229 4.340 -0.004 0.000 0.304 407 Q C -1.075 174.967 176.000 0.070 0.000 1.401 407 Q CA 0.341 56.126 55.803 -0.030 0.000 0.806 407 Q CB -0.842 27.937 28.738 0.068 0.000 1.134 407 Q HN 0.425 nan 8.270 nan 0.000 0.411 408 K N 0.525 120.907 120.400 -0.031 0.000 2.345 408 K HA 0.467 4.784 4.320 -0.004 0.000 0.255 408 K C -0.507 176.225 176.600 0.220 0.000 0.934 408 K CA -0.628 55.707 56.287 0.081 0.000 0.801 408 K CB 2.097 34.603 32.500 0.010 0.000 1.137 408 K HN 0.281 nan 8.250 nan 0.000 0.424 409 c N 3.394 122.180 118.600 0.310 0.000 2.239 409 c HA 0.340 4.907 4.570 -0.004 0.000 0.325 409 c C -0.297 173.966 174.090 0.288 0.000 1.231 409 c CA -0.412 56.140 56.329 0.371 0.000 1.652 409 c CB -0.783 41.916 42.510 0.315 0.000 2.284 409 c HN 0.712 nan 8.230 nan 0.000 0.499 410 E N 5.712 126.095 120.200 0.305 0.000 2.081 410 E HA 0.477 4.825 4.350 -0.004 0.000 0.276 410 E C -0.725 176.099 176.600 0.374 0.000 0.950 410 E CA 0.048 56.608 56.400 0.267 0.000 0.776 410 E CB 1.060 30.914 29.700 0.256 0.000 1.094 410 E HN 0.660 nan 8.360 nan 0.000 0.402 411 I N 4.510 125.281 120.570 0.335 0.000 2.441 411 I HA 0.484 4.651 4.170 -0.004 0.000 0.295 411 I C -0.437 175.987 176.117 0.511 0.000 0.994 411 I CA -0.992 60.532 61.300 0.373 0.000 1.144 411 I CB 0.628 38.830 38.000 0.336 0.000 1.314 411 I HN 0.416 nan 8.210 nan 0.000 0.445 412 F N 3.145 123.358 119.950 0.439 0.000 2.643 412 F HA 0.536 5.060 4.527 -0.004 0.000 0.314 412 F C -0.095 175.874 175.800 0.282 0.000 1.096 412 F CA -1.018 57.201 58.000 0.366 0.000 0.953 412 F CB 1.070 40.165 39.000 0.157 0.000 1.345 412 F HN 0.427 nan 8.300 nan 0.000 0.468 413 N N 0.579 119.302 118.700 0.039 0.000 2.291 413 N HA 0.206 4.944 4.740 -0.004 0.000 0.244 413 N C -1.535 174.046 175.510 0.118 0.000 1.216 413 N CA -0.085 52.854 53.050 -0.186 0.000 0.879 413 N CB 1.012 38.809 38.487 -1.149 0.000 1.167 413 N HN 0.492 nan 8.380 nan 0.000 0.515 414 V N 1.228 121.205 119.914 0.105 0.000 2.604 414 V HA 0.365 4.482 4.120 -0.004 0.000 0.305 414 V C -0.595 175.152 176.094 -0.578 0.000 1.043 414 V CA -1.084 61.149 62.300 -0.112 0.000 0.888 414 V CB 1.967 33.762 31.823 -0.047 0.000 0.995 414 V HN 0.401 nan 8.190 nan 0.000 0.429 415 K N 8.111 128.157 120.400 -0.590 0.000 2.416 415 K HA 0.398 4.716 4.320 -0.004 0.000 0.283 415 K C -2.518 173.751 176.600 -0.552 0.000 1.037 415 K CA -0.840 54.955 56.287 -0.819 0.000 0.995 415 K CB 0.720 33.064 32.500 -0.260 0.000 0.938 415 K HN 0.406 nan 8.250 nan 0.000 0.475 416 P HA 0.027 nan 4.420 nan 0.000 0.275 416 P C -0.235 176.965 177.300 -0.167 0.000 1.228 416 P CA -0.457 62.405 63.100 -0.395 0.000 0.786 416 P CB 1.428 32.792 31.700 -0.560 0.000 0.927 417 T N -2.144 112.371 114.554 -0.065 0.000 3.040 417 T HA 0.288 4.635 4.350 -0.004 0.000 0.266 417 T C 0.663 175.409 174.700 0.077 0.000 1.005 417 T CA -0.056 62.068 62.100 0.040 0.000 0.906 417 T CB -0.898 68.007 68.868 0.061 0.000 1.082 417 T HN 0.692 nan 8.240 nan 0.000 0.531 418 c N 0.002 118.589 118.600 -0.021 0.000 3.320 418 c HA 0.814 5.381 4.570 -0.004 0.000 0.335 418 c C -1.329 172.452 174.090 -0.515 0.000 1.430 418 c CA -1.629 54.500 56.329 -0.333 0.000 1.271 418 c CB 0.663 43.048 42.510 -0.209 0.000 1.609 418 c HN 0.369 nan 8.230 nan 0.000 0.457 419 L N 1.345 121.799 121.223 -1.281 0.000 2.325 419 L HA 0.618 4.955 4.340 -0.004 0.000 0.278 419 L C -0.534 175.923 176.870 -0.688 0.000 1.023 419 L CA -0.621 53.669 54.840 -0.917 0.000 0.811 419 L CB 1.532 42.955 42.059 -1.059 0.000 1.249 419 L HN 0.616 nan 8.230 nan 0.000 0.431 420 I N 2.363 122.710 120.570 -0.371 0.000 2.353 420 I HA 0.140 4.308 4.170 -0.004 0.000 0.293 420 I C -0.080 175.937 176.117 -0.167 0.000 0.992 420 I CA -0.170 60.995 61.300 -0.225 0.000 1.268 420 I CB 1.089 38.959 38.000 -0.217 0.000 1.387 420 I HN 0.553 nan 8.210 nan 0.000 0.478 421 N N 5.394 124.057 118.700 -0.062 0.000 2.521 421 N HA 0.158 4.896 4.740 -0.004 0.000 0.236 421 N C -0.670 174.843 175.510 0.007 0.000 1.067 421 N CA -0.327 52.722 53.050 -0.002 0.000 0.939 421 N CB 0.215 38.744 38.487 0.071 0.000 1.201 421 N HN 0.416 nan 8.380 nan 0.000 0.511 422 N N 0.586 119.295 118.700 0.015 0.000 2.399 422 N HA 0.094 4.832 4.740 -0.004 0.000 0.284 422 N C 0.251 175.829 175.510 0.115 0.000 1.025 422 N CA -0.501 52.590 53.050 0.069 0.000 0.885 422 N CB 1.318 39.850 38.487 0.074 0.000 1.339 422 N HN 0.389 nan 8.380 nan 0.000 0.487 423 S N 1.336 117.083 115.700 0.079 0.000 2.607 423 S HA -0.001 4.466 4.470 -0.004 0.000 0.224 423 S C 1.018 175.631 174.600 0.023 0.000 0.969 423 S CA 0.328 58.559 58.200 0.051 0.000 0.927 423 S CB -0.011 63.208 63.200 0.031 0.000 0.772 423 S HN 0.402 nan 8.310 nan 0.000 0.533 424 S N -0.035 115.684 115.700 0.032 0.000 2.524 424 S HA 0.314 4.781 4.470 -0.004 0.000 0.216 424 S C -0.403 173.992 174.600 -0.341 0.000 0.987 424 S CA -0.210 57.900 58.200 -0.150 0.000 0.909 424 S CB -0.113 62.966 63.200 -0.201 0.000 0.781 424 S HN 0.625 nan 8.310 nan 0.000 0.521 425 Y N 0.634 120.891 120.300 -0.071 0.000 2.420 425 Y HA 0.588 5.136 4.550 -0.004 0.000 0.334 425 Y C -0.035 175.847 175.900 -0.030 0.000 1.094 425 Y CA -0.985 57.073 58.100 -0.069 0.000 1.126 425 Y CB 0.877 39.294 38.460 -0.072 0.000 1.217 425 Y HN -0.033 nan 8.280 nan 0.000 0.462 426 I N 2.497 123.160 120.570 0.155 0.000 2.465 426 I HA 0.551 4.719 4.170 -0.004 0.000 0.291 426 I C -0.567 175.617 176.117 0.112 0.000 1.014 426 I CA -1.092 60.291 61.300 0.139 0.000 1.093 426 I CB 1.804 39.917 38.000 0.188 0.000 1.267 426 I HN 0.653 nan 8.210 nan 0.000 0.431 427 A N 4.455 127.223 122.820 -0.086 0.000 2.269 427 A HA 0.620 4.937 4.320 -0.004 0.000 0.302 427 A C -0.115 177.403 177.584 -0.111 0.000 1.266 427 A CA -0.158 51.661 52.037 -0.364 0.000 0.894 427 A CB 0.675 18.998 19.000 -1.129 0.000 1.147 427 A HN 0.679 nan 8.150 nan 0.000 0.537 428 T N 1.144 115.781 114.554 0.139 0.000 2.930 428 T HA 0.741 5.088 4.350 -0.004 0.000 0.290 428 T C -0.248 174.672 174.700 0.365 0.000 1.052 428 T CA -0.172 62.068 62.100 0.233 0.000 1.017 428 T CB 1.450 70.418 68.868 0.168 0.000 1.137 428 T HN 0.602 nan 8.240 nan 0.000 0.511 429 T N 1.350 116.059 114.554 0.259 0.000 2.906 429 T HA 0.610 4.958 4.350 -0.004 0.000 0.295 429 T C 1.132 175.865 174.700 0.056 0.000 1.061 429 T CA 0.026 62.207 62.100 0.134 0.000 1.000 429 T CB 1.432 70.437 68.868 0.228 0.000 1.103 429 T HN 0.684 nan 8.240 nan 0.000 0.486 430 A N 1.745 124.527 122.820 -0.063 0.000 2.024 430 A HA 0.027 4.345 4.320 -0.004 0.000 0.220 430 A C 1.982 179.624 177.584 0.097 0.000 1.164 430 A CA 1.449 53.505 52.037 0.032 0.000 0.643 430 A CB -0.683 18.279 19.000 -0.064 0.000 0.806 430 A HN 0.773 nan 8.150 nan 0.000 0.451 431 L N -0.183 121.060 121.223 0.035 0.000 2.240 431 L HA -0.010 4.327 4.340 -0.004 0.000 0.211 431 L C 0.880 177.914 176.870 0.273 0.000 1.106 431 L CA -0.036 54.858 54.840 0.090 0.000 0.793 431 L CB -0.300 41.775 42.059 0.028 0.000 0.927 431 L HN 0.201 nan 8.230 nan 0.000 0.446 432 S N -1.135 114.705 115.700 0.233 0.000 2.584 432 S HA 0.026 4.493 4.470 -0.004 0.000 0.270 432 S C 0.207 174.941 174.600 0.224 0.000 1.346 432 S CA -0.505 57.834 58.200 0.232 0.000 1.018 432 S CB 0.345 63.672 63.200 0.211 0.000 0.899 432 S HN 0.185 nan 8.310 nan 0.000 0.542 433 H N 3.810 122.897 119.070 0.028 0.000 3.064 433 H HA 0.003 4.556 4.556 -0.004 0.000 0.329 433 H C -1.593 173.791 175.328 0.094 0.000 1.020 433 H CA -1.005 55.076 56.048 0.055 0.000 1.402 433 H CB 0.806 30.512 29.762 -0.093 0.000 1.379 433 H HN 0.336 nan 8.280 nan 0.000 0.594 434 P HA -0.043 nan 4.420 nan 0.000 0.230 434 P C 1.005 178.472 177.300 0.278 0.000 1.158 434 P CA 1.072 64.289 63.100 0.195 0.000 0.769 434 P CB 0.612 32.476 31.700 0.272 0.000 0.807 435 I N -1.820 118.983 120.570 0.387 0.000 4.228 435 I HA 0.132 4.299 4.170 -0.004 0.000 0.298 435 I C 0.754 176.956 176.117 0.142 0.000 1.206 435 I CA -0.084 61.356 61.300 0.234 0.000 1.322 435 I CB 0.311 38.407 38.000 0.159 0.000 1.411 435 I HN -0.236 nan 8.210 nan 0.000 0.454 436 E N 2.341 122.590 120.200 0.083 0.000 2.360 436 E HA 0.263 4.610 4.350 -0.004 0.000 0.269 436 E C -0.764 175.833 176.600 -0.006 0.000 1.022 436 E CA -0.098 56.239 56.400 -0.105 0.000 0.887 436 E CB 1.390 30.853 29.700 -0.395 0.000 0.990 436 E HN 0.095 nan 8.360 nan 0.000 0.426 437 V N -0.244 119.670 119.914 0.000 0.000 2.914 437 V HA 0.631 4.748 4.120 -0.004 0.000 0.314 437 V C -0.303 175.812 176.094 0.036 0.000 1.084 437 V CA -0.838 61.485 62.300 0.038 0.000 0.963 437 V CB 2.005 33.859 31.823 0.052 0.000 1.025 437 V HN 0.722 nan 8.190 nan 0.000 0.432 438 E N 0.000 120.237 120.200 0.062 0.000 2.725 438 E HA 0.000 4.348 4.350 -0.004 0.000 0.291 438 E CA 0.000 56.444 56.400 0.074 0.000 0.976 438 E CB 0.000 29.756 29.700 0.092 0.000 0.812 438 E HN 0.000 nan 8.360 nan 0.000 0.440