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 2h43_1_C DATA FIRST_RESID 103 DATA SEQUENCE HDSSIRYLQE IYNSNNQKIV NLKEKVAQLE AQCQEPCKDT VQIHDITGKD DATA SEQUENCE cQDIANKGAK QSGLYFIKPL KANQQFLVYc EIDGSGNGWT VFQKRLDGSV DATA SEQUENCE DFKKNWIQYK EGFGHLSPTG TTEFWLGNEK IHLISTQSAI PYALRVELED DATA SEQUENCE WNGRTSTADY AMFKVGPEAD KYRLTYAYFA GGDAGDAFDG FDFGDDPSDK DATA SEQUENCE FFTSHNGMQF STWDNDNDKF EGNcAEQDGS GWWMNKcHAG HLNGVYYQGG DATA SEQUENCE TYSKASTPNG YDNGIIWATW KTRWYSMKKT TMKIIPFNRL 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 103 H HA 0.000 nan 4.556 nan 0.000 0.296 103 H C 0.000 175.315 175.328 -0.021 0.000 0.993 103 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 103 H CB 0.000 29.759 29.762 -0.005 0.000 1.292 104 D N 0.508 120.998 120.400 0.149 0.000 2.319 104 D HA 0.062 4.702 4.640 0.000 0.000 0.230 104 D C 1.702 177.993 176.300 -0.016 0.000 1.094 104 D CA 0.864 54.907 54.000 0.073 0.000 0.856 104 D CB 0.336 41.154 40.800 0.029 0.000 0.915 104 D HN 0.164 nan 8.370 nan 0.000 0.517 105 S N -1.647 114.024 115.700 -0.048 0.000 2.425 105 S HA -0.075 4.395 4.470 0.000 0.000 0.225 105 S C 1.899 176.358 174.600 -0.235 0.000 1.024 105 S CA 0.970 59.064 58.200 -0.177 0.000 0.951 105 S CB -0.300 62.809 63.200 -0.151 0.000 0.796 105 S HN 0.267 nan 8.310 nan 0.000 0.498 106 S N 1.781 117.426 115.700 -0.092 0.000 2.392 106 S HA -0.091 4.379 4.470 0.000 0.000 0.225 106 S C 1.528 176.121 174.600 -0.011 0.000 1.041 106 S CA 1.768 59.959 58.200 -0.014 0.000 1.100 106 S CB -0.748 62.428 63.200 -0.041 0.000 1.029 106 S HN 0.628 nan 8.310 nan 0.000 0.424 107 I N 1.476 122.036 120.570 -0.016 0.000 3.294 107 I HA -0.107 4.063 4.170 0.000 0.000 0.287 107 I C 2.217 178.312 176.117 -0.037 0.000 1.328 107 I CA 0.581 61.873 61.300 -0.013 0.000 1.375 107 I CB -0.425 37.571 38.000 -0.007 0.000 1.045 107 I HN 0.293 nan 8.210 nan 0.000 0.522 108 R N -0.659 119.778 120.500 -0.105 0.000 2.103 108 R HA 0.044 4.384 4.340 0.000 0.000 0.212 108 R C 1.911 178.164 176.300 -0.078 0.000 1.107 108 R CA 0.626 56.639 56.100 -0.145 0.000 1.025 108 R CB -0.350 29.779 30.300 -0.284 0.000 0.929 108 R HN 0.169 nan 8.270 nan 0.000 0.456 109 Y N 1.737 122.045 120.300 0.014 0.000 2.113 109 Y HA -0.169 4.381 4.550 -0.000 0.000 0.269 109 Y C 2.305 178.225 175.900 0.033 0.000 1.098 109 Y CA 0.916 59.027 58.100 0.019 0.000 1.083 109 Y CB -1.053 37.412 38.460 0.009 0.000 0.997 109 Y HN -0.173 nan 8.280 nan 0.000 0.476 110 L N 0.039 121.405 121.223 0.239 0.000 2.011 110 L HA -0.342 3.998 4.340 0.000 0.000 0.225 110 L C 2.493 179.448 176.870 0.142 0.000 1.084 110 L CA 2.328 57.258 54.840 0.149 0.000 0.791 110 L CB -1.594 40.520 42.059 0.092 0.000 0.898 110 L HN 0.258 nan 8.230 nan 0.000 0.440 111 Q N -0.388 119.468 119.800 0.092 0.000 2.173 111 Q HA -0.252 4.088 4.340 0.000 0.000 0.208 111 Q C 2.093 178.214 176.000 0.201 0.000 0.989 111 Q CA 2.147 58.008 55.803 0.096 0.000 0.872 111 Q CB -0.101 28.663 28.738 0.044 0.000 0.909 111 Q HN 0.630 nan 8.270 nan 0.000 0.420 112 E N -1.216 119.079 120.200 0.158 0.000 2.216 112 E HA 0.062 4.412 4.350 0.000 0.000 0.192 112 E C 1.811 178.488 176.600 0.129 0.000 0.973 112 E CA 0.546 57.028 56.400 0.136 0.000 0.851 112 E CB 0.097 29.858 29.700 0.101 0.000 0.804 112 E HN 0.390 nan 8.360 nan 0.000 0.477 113 I N 0.758 121.416 120.570 0.146 0.000 2.493 113 I HA -0.233 3.937 4.170 0.000 0.000 0.254 113 I C 2.245 178.431 176.117 0.116 0.000 1.160 113 I CA 0.943 62.308 61.300 0.109 0.000 1.445 113 I CB -0.095 37.966 38.000 0.102 0.000 1.086 113 I HN 0.203 nan 8.210 nan 0.000 0.433 114 Y N 1.088 121.404 120.300 0.028 0.000 2.448 114 Y HA 0.034 4.584 4.550 0.000 0.000 0.289 114 Y C 1.975 177.885 175.900 0.016 0.000 1.114 114 Y CA 0.947 59.059 58.100 0.019 0.000 1.235 114 Y CB -0.323 38.149 38.460 0.020 0.000 1.045 114 Y HN 0.027 nan 8.280 nan 0.000 0.554 115 N N 0.429 119.086 118.700 -0.071 0.000 2.124 115 N HA -0.152 4.588 4.740 0.000 0.000 0.188 115 N C 2.171 177.591 175.510 -0.149 0.000 1.045 115 N CA 2.374 55.319 53.050 -0.174 0.000 0.846 115 N CB -0.523 37.997 38.487 0.054 0.000 1.020 115 N HN 0.482 nan 8.380 nan 0.000 0.432 116 S N 0.707 116.374 115.700 -0.055 0.000 2.359 116 S HA -0.224 4.246 4.470 0.000 0.000 0.224 116 S C 1.583 176.144 174.600 -0.065 0.000 1.035 116 S CA 1.615 59.789 58.200 -0.043 0.000 1.018 116 S CB -1.125 62.069 63.200 -0.009 0.000 0.876 116 S HN 0.622 nan 8.310 nan 0.000 0.448 117 N N 1.561 120.222 118.700 -0.066 0.000 2.453 117 N HA -0.175 4.565 4.740 0.000 0.000 0.183 117 N C 1.853 177.297 175.510 -0.110 0.000 1.041 117 N CA 1.011 54.021 53.050 -0.065 0.000 0.900 117 N CB -0.427 38.039 38.487 -0.034 0.000 0.961 117 N HN 0.577 nan 8.380 nan 0.000 0.443 118 N N 0.898 119.483 118.700 -0.193 0.000 2.376 118 N HA -0.165 4.575 4.740 0.000 0.000 0.177 118 N C 1.605 177.023 175.510 -0.154 0.000 1.024 118 N CA 0.617 53.519 53.050 -0.246 0.000 0.893 118 N CB 0.009 38.188 38.487 -0.513 0.000 0.980 118 N HN 0.506 nan 8.380 nan 0.000 0.439 119 Q N 0.363 120.092 119.800 -0.119 0.000 2.269 119 Q HA 0.037 4.377 4.340 0.000 0.000 0.201 119 Q C 1.548 177.515 176.000 -0.056 0.000 0.946 119 Q CA 0.464 56.221 55.803 -0.075 0.000 0.877 119 Q CB 0.219 28.923 28.738 -0.056 0.000 0.963 119 Q HN 0.122 nan 8.270 nan 0.000 0.472 120 K N 0.623 120.989 120.400 -0.055 0.000 2.074 120 K HA -0.175 4.145 4.320 0.000 0.000 0.209 120 K C 1.981 178.559 176.600 -0.037 0.000 1.048 120 K CA 1.289 57.553 56.287 -0.039 0.000 0.926 120 K CB -0.324 32.154 32.500 -0.037 0.000 0.713 120 K HN 0.375 nan 8.250 nan 0.000 0.444 121 I N 0.799 121.341 120.570 -0.047 0.000 2.179 121 I HA -0.265 3.905 4.170 0.000 0.000 0.242 121 I C 2.378 178.475 176.117 -0.033 0.000 1.088 121 I CA 0.946 62.222 61.300 -0.040 0.000 1.357 121 I CB -0.510 37.460 38.000 -0.049 0.000 1.051 121 I HN -0.149 nan 8.210 nan 0.000 0.409 122 V N 1.270 121.161 119.914 -0.038 0.000 2.324 122 V HA -0.356 3.764 4.120 0.000 0.000 0.250 122 V C 1.995 178.076 176.094 -0.022 0.000 1.060 122 V CA 2.499 64.781 62.300 -0.029 0.000 1.042 122 V CB -1.053 30.752 31.823 -0.030 0.000 0.650 122 V HN 0.498 nan 8.190 nan 0.000 0.450 123 N N -0.538 118.149 118.700 -0.023 0.000 2.216 123 N HA -0.061 4.679 4.740 0.000 0.000 0.183 123 N C 1.930 177.430 175.510 -0.016 0.000 1.017 123 N CA 0.803 53.842 53.050 -0.018 0.000 0.861 123 N CB -0.072 38.405 38.487 -0.018 0.000 0.986 123 N HN 0.370 nan 8.380 nan 0.000 0.428 124 L N 1.665 122.878 121.223 -0.018 0.000 2.017 124 L HA -0.169 4.171 4.340 0.000 0.000 0.208 124 L C 1.835 178.697 176.870 -0.013 0.000 1.073 124 L CA 1.549 56.380 54.840 -0.015 0.000 0.745 124 L CB -0.182 41.867 42.059 -0.016 0.000 0.894 124 L HN 0.166 nan 8.230 nan 0.000 0.432 125 K N -0.480 119.912 120.400 -0.014 0.000 2.209 125 K HA -0.229 4.091 4.320 0.000 0.000 0.204 125 K C 1.845 178.439 176.600 -0.010 0.000 1.048 125 K CA 1.252 57.532 56.287 -0.011 0.000 0.940 125 K CB 0.015 32.508 32.500 -0.012 0.000 0.729 125 K HN 0.346 nan 8.250 nan 0.000 0.451 126 E N 0.923 121.117 120.200 -0.011 0.000 2.076 126 E HA -0.101 4.249 4.350 0.000 0.000 0.190 126 E C 1.649 178.245 176.600 -0.008 0.000 0.979 126 E CA 1.069 57.464 56.400 -0.009 0.000 0.807 126 E CB 0.279 29.973 29.700 -0.010 0.000 0.761 126 E HN 0.106 nan 8.360 nan 0.000 0.454 127 K N -0.295 120.100 120.400 -0.009 0.000 2.155 127 K HA -0.053 4.267 4.320 0.000 0.000 0.203 127 K C 1.905 178.501 176.600 -0.007 0.000 1.052 127 K CA 0.699 56.982 56.287 -0.008 0.000 0.948 127 K CB 0.160 32.655 32.500 -0.008 0.000 0.728 127 K HN 0.011 nan 8.250 nan 0.000 0.448 128 V N 0.929 120.839 119.914 -0.007 0.000 2.626 128 V HA -0.190 3.930 4.120 0.000 0.000 0.252 128 V C 2.058 178.148 176.094 -0.006 0.000 1.067 128 V CA 1.843 64.140 62.300 -0.006 0.000 1.081 128 V CB -0.242 31.578 31.823 -0.006 0.000 0.686 128 V HN 0.337 nan 8.190 nan 0.000 0.468 129 A N -1.221 121.596 122.820 -0.006 0.000 2.067 129 A HA -0.159 4.161 4.320 0.000 0.000 0.217 129 A C 2.074 179.655 177.584 -0.005 0.000 1.156 129 A CA 1.169 53.203 52.037 -0.005 0.000 0.683 129 A CB -0.277 18.720 19.000 -0.005 0.000 0.808 129 A HN 0.480 nan 8.150 nan 0.000 0.455 130 Q N -1.155 118.642 119.800 -0.005 0.000 2.331 130 Q HA 0.101 4.441 4.340 0.000 0.000 0.203 130 Q C 1.756 177.753 176.000 -0.005 0.000 0.944 130 Q CA 0.582 56.383 55.803 -0.005 0.000 0.892 130 Q CB -0.210 28.525 28.738 -0.005 0.000 0.983 130 Q HN 0.572 nan 8.270 nan 0.000 0.482 131 L N 0.405 121.625 121.223 -0.005 0.000 2.044 131 L HA -0.028 4.312 4.340 0.000 0.000 0.205 131 L C 1.895 178.763 176.870 -0.004 0.000 1.075 131 L CA 1.817 56.654 54.840 -0.005 0.000 0.747 131 L CB -0.444 41.612 42.059 -0.005 0.000 0.903 131 L HN 0.218 nan 8.230 nan 0.000 0.435 132 E N -0.720 119.477 120.200 -0.004 0.000 2.331 132 E HA -0.239 4.111 4.350 0.000 0.000 0.199 132 E C 1.889 178.486 176.600 -0.004 0.000 1.008 132 E CA 0.805 57.203 56.400 -0.004 0.000 0.843 132 E CB 0.033 29.730 29.700 -0.004 0.000 0.761 132 E HN 0.659 nan 8.360 nan 0.000 0.507 133 A N 0.653 123.470 122.820 -0.004 0.000 1.855 133 A HA -0.171 4.149 4.320 0.000 0.000 0.213 133 A C 2.070 179.651 177.584 -0.004 0.000 1.195 133 A CA 0.812 52.847 52.037 -0.004 0.000 0.610 133 A CB -0.268 18.730 19.000 -0.004 0.000 0.837 133 A HN 0.158 nan 8.150 nan 0.000 0.444 134 Q N 0.009 119.806 119.800 -0.004 0.000 2.045 134 Q HA -0.195 4.145 4.340 0.000 0.000 0.206 134 Q C 2.006 178.004 176.000 -0.005 0.000 0.991 134 Q CA 1.703 57.504 55.803 -0.005 0.000 0.851 134 Q CB -1.312 27.423 28.738 -0.005 0.000 0.911 134 Q HN 0.670 nan 8.270 nan 0.000 0.418 135 C N 2.206 121.503 119.300 -0.004 0.000 2.458 135 C HA 0.013 4.473 4.460 0.000 0.000 0.343 135 C C 1.972 176.959 174.990 -0.004 0.000 1.384 135 C CA -0.056 58.959 59.018 -0.004 0.000 1.555 135 C CB -1.357 26.380 27.740 -0.004 0.000 1.599 135 C HN 0.337 nan 8.230 nan 0.000 0.600 136 Q N 0.385 120.182 119.800 -0.004 0.000 2.324 136 Q HA 0.099 4.439 4.340 0.000 0.000 0.207 136 Q C 0.907 176.905 176.000 -0.004 0.000 0.928 136 Q CA 0.553 56.353 55.803 -0.004 0.000 0.890 136 Q CB -0.119 28.617 28.738 -0.004 0.000 1.001 136 Q HN 0.638 nan 8.270 nan 0.000 0.517 137 E N 2.478 122.675 120.200 -0.005 0.000 2.442 137 E HA 0.088 4.438 4.350 0.000 0.000 0.262 137 E C -1.898 174.699 176.600 -0.006 0.000 1.004 137 E CA -0.848 55.549 56.400 -0.006 0.000 0.928 137 E CB -0.155 29.541 29.700 -0.006 0.000 0.937 137 E HN 0.109 nan 8.360 nan 0.000 0.446 138 P HA 0.192 nan 4.420 nan 0.000 0.279 138 P C -0.603 176.693 177.300 -0.007 0.000 1.276 138 P CA -0.592 62.505 63.100 -0.006 0.000 0.801 138 P CB 0.633 32.330 31.700 -0.005 0.000 1.127 139 C N 1.051 120.347 119.300 -0.007 0.000 2.648 139 C HA 0.142 4.602 4.460 0.000 0.000 0.419 139 C C 0.920 175.904 174.990 -0.011 0.000 1.352 139 C CA -0.102 58.911 59.018 -0.009 0.000 1.816 139 C CB -1.379 26.356 27.740 -0.009 0.000 2.598 139 C HN 0.410 nan 8.230 nan 0.000 0.598 140 K N 2.997 123.390 120.400 -0.012 0.000 2.402 140 K HA 0.061 4.381 4.320 0.000 0.000 0.285 140 K C -0.047 176.543 176.600 -0.016 0.000 1.054 140 K CA 0.522 56.800 56.287 -0.014 0.000 1.001 140 K CB 0.053 32.544 32.500 -0.014 0.000 0.946 140 K HN 0.653 nan 8.250 nan 0.000 0.473 141 D N 3.151 123.540 120.400 -0.017 0.000 2.264 141 D HA 0.106 4.746 4.640 0.000 0.000 0.250 141 D C 0.181 176.466 176.300 -0.025 0.000 1.113 141 D CA -0.078 53.910 54.000 -0.019 0.000 0.871 141 D CB 1.389 42.179 40.800 -0.017 0.000 1.167 141 D HN 0.647 nan 8.370 nan 0.000 0.447 142 T N 2.148 116.687 114.554 -0.026 0.000 2.701 142 T HA -0.061 4.289 4.350 0.000 0.000 0.263 142 T C 0.977 175.655 174.700 -0.036 0.000 1.040 142 T CA 0.997 63.079 62.100 -0.029 0.000 1.147 142 T CB -0.218 68.634 68.868 -0.026 0.000 0.865 142 T HN 0.497 nan 8.240 nan 0.000 0.426 143 V N 1.753 121.646 119.914 -0.034 0.000 2.540 143 V HA 0.301 4.422 4.120 0.000 0.000 0.297 143 V C -0.567 175.498 176.094 -0.049 0.000 1.024 143 V CA -0.377 61.900 62.300 -0.038 0.000 1.105 143 V CB -0.138 31.666 31.823 -0.030 0.000 0.938 143 V HN 0.382 nan 8.190 nan 0.000 0.482 144 Q N 4.683 124.436 119.800 -0.077 0.000 2.495 144 Q HA 0.726 5.066 4.340 0.000 0.000 0.287 144 Q C -1.213 174.699 176.000 -0.146 0.000 1.078 144 Q CA -0.957 54.783 55.803 -0.104 0.000 0.793 144 Q CB 3.180 31.833 28.738 -0.142 0.000 1.459 144 Q HN 0.804 nan 8.270 nan 0.000 0.422 145 I N 0.849 121.341 120.570 -0.130 0.000 2.545 145 I HA 0.330 4.500 4.170 0.000 0.000 0.292 145 I C -0.669 175.357 176.117 -0.152 0.000 1.040 145 I CA -0.882 60.346 61.300 -0.121 0.000 1.068 145 I CB 1.548 39.565 38.000 0.029 0.000 1.251 145 I HN 0.554 nan 8.210 nan 0.000 0.424 146 H N 3.122 122.027 119.070 -0.276 0.000 2.671 146 H HA 0.095 4.651 4.556 0.000 0.000 0.372 146 H C 0.036 175.351 175.328 -0.020 0.000 1.227 146 H CA -0.009 55.904 56.048 -0.225 0.000 1.426 146 H CB 0.753 30.212 29.762 -0.504 0.000 1.480 146 H HN 0.487 nan 8.280 nan 0.000 0.611 147 D N 0.346 120.838 120.400 0.153 0.000 2.271 147 D HA 0.028 4.668 4.640 0.000 0.000 0.206 147 D C 0.205 176.604 176.300 0.166 0.000 0.967 147 D CA 0.347 54.428 54.000 0.135 0.000 0.867 147 D CB 0.122 40.967 40.800 0.074 0.000 0.960 147 D HN 0.263 nan 8.370 nan 0.000 0.509 148 I N 0.777 121.473 120.570 0.210 0.000 2.683 148 I HA 0.038 4.208 4.170 0.000 0.000 0.286 148 I C 0.932 177.195 176.117 0.243 0.000 1.175 148 I CA 0.687 62.105 61.300 0.196 0.000 1.429 148 I CB 0.781 38.899 38.000 0.197 0.000 1.371 148 I HN -0.247 nan 8.210 nan 0.000 0.569 149 T N 3.399 118.036 114.554 0.138 0.000 2.864 149 T HA 0.936 5.286 4.350 0.000 0.000 0.289 149 T C -0.285 174.432 174.700 0.029 0.000 1.082 149 T CA -0.055 62.114 62.100 0.116 0.000 1.009 149 T CB 1.596 70.526 68.868 0.104 0.000 1.234 149 T HN 0.838 nan 8.240 nan 0.000 0.526 150 G N 1.022 109.819 108.800 -0.005 0.000 2.427 150 G HA2 0.379 4.339 3.960 0.000 0.000 0.306 150 G HA3 0.379 4.339 3.960 0.000 0.000 0.306 150 G C -0.374 174.493 174.900 -0.055 0.000 1.280 150 G CA -0.325 44.754 45.100 -0.035 0.000 0.837 150 G HN 0.611 nan 8.290 nan 0.000 0.482 151 K N -0.274 120.100 120.400 -0.044 0.000 2.057 151 K HA 0.198 4.519 4.320 0.000 0.000 0.206 151 K C 0.706 177.281 176.600 -0.042 0.000 1.050 151 K CA 2.211 58.478 56.287 -0.034 0.000 0.935 151 K CB -0.065 32.434 32.500 -0.002 0.000 0.715 151 K HN 0.789 nan 8.250 nan 0.000 0.439 152 D N -4.678 115.698 120.400 -0.040 0.000 2.970 152 D HA 0.086 4.726 4.640 0.000 0.000 0.344 152 D C 0.298 176.548 176.300 -0.083 0.000 1.365 152 D CA -0.586 53.394 54.000 -0.033 0.000 0.910 152 D CB -0.005 40.840 40.800 0.075 0.000 1.445 152 D HN -0.158 nan 8.370 nan 0.000 0.532 153 c N -0.959 117.594 118.600 -0.078 0.000 2.432 153 c HA -0.009 4.561 4.570 0.000 0.000 0.280 153 c C 2.342 176.329 174.090 -0.172 0.000 1.353 153 c CA 1.104 57.329 56.329 -0.173 0.000 1.766 153 c CB -0.986 41.441 42.510 -0.138 0.000 1.924 153 c HN 0.592 nan 8.230 nan 0.000 0.509 154 Q N 1.638 121.371 119.800 -0.111 0.000 2.016 154 Q HA -0.142 4.198 4.340 0.000 0.000 0.200 154 Q C 1.815 177.742 176.000 -0.122 0.000 0.978 154 Q CA 1.980 57.701 55.803 -0.136 0.000 0.833 154 Q CB -0.619 28.034 28.738 -0.141 0.000 0.895 154 Q HN 0.562 nan 8.270 nan 0.000 0.427 155 D N -0.344 120.001 120.400 -0.091 0.000 2.133 155 D HA -0.187 4.453 4.640 0.000 0.000 0.192 155 D C 1.800 178.042 176.300 -0.096 0.000 1.001 155 D CA 1.477 55.430 54.000 -0.078 0.000 0.844 155 D CB -0.226 40.542 40.800 -0.053 0.000 0.944 155 D HN 0.415 nan 8.370 nan 0.000 0.447 156 I N 0.390 120.876 120.570 -0.139 0.000 2.179 156 I HA -0.266 3.904 4.170 0.000 0.000 0.242 156 I C 2.554 178.569 176.117 -0.170 0.000 1.088 156 I CA 1.107 62.302 61.300 -0.175 0.000 1.357 156 I CB -0.362 37.431 38.000 -0.345 0.000 1.051 156 I HN 0.009 nan 8.210 nan 0.000 0.409 157 A N 0.979 123.683 122.820 -0.193 0.000 1.908 157 A HA -0.220 4.100 4.320 0.000 0.000 0.218 157 A C 1.867 179.390 177.584 -0.102 0.000 1.181 157 A CA 1.950 53.896 52.037 -0.152 0.000 0.627 157 A CB -0.698 18.212 19.000 -0.151 0.000 0.818 157 A HN 0.439 nan 8.150 nan 0.000 0.445 158 N N -0.770 117.871 118.700 -0.097 0.000 2.571 158 N HA -0.031 4.709 4.740 0.000 0.000 0.189 158 N C 1.104 176.580 175.510 -0.056 0.000 1.154 158 N CA 0.806 53.811 53.050 -0.075 0.000 0.907 158 N CB 0.016 38.457 38.487 -0.076 0.000 0.977 158 N HN 0.648 nan 8.380 nan 0.000 0.449 159 K N -0.716 119.650 120.400 -0.056 0.000 2.374 159 K HA 0.166 4.486 4.320 0.000 0.000 0.202 159 K C 0.656 177.244 176.600 -0.020 0.000 1.040 159 K CA 0.302 56.568 56.287 -0.035 0.000 1.085 159 K CB 0.532 33.013 32.500 -0.031 0.000 0.873 159 K HN 0.132 nan 8.250 nan 0.000 0.539 160 G N 0.200 108.984 108.800 -0.027 0.000 2.336 160 G HA2 -0.189 3.771 3.960 0.000 0.000 0.194 160 G HA3 -0.189 3.771 3.960 0.000 0.000 0.194 160 G C 0.171 175.070 174.900 -0.002 0.000 0.999 160 G CA -0.160 44.934 45.100 -0.009 0.000 0.669 160 G HN 0.415 nan 8.290 nan 0.000 0.482 161 A N 0.137 122.947 122.820 -0.017 0.000 2.536 161 A HA 0.553 4.873 4.320 0.000 0.000 0.234 161 A C 1.296 178.869 177.584 -0.018 0.000 1.076 161 A CA 1.560 53.593 52.037 -0.007 0.000 0.769 161 A CB 0.315 19.243 19.000 -0.120 0.000 1.020 161 A HN 0.328 nan 8.150 nan 0.000 0.508 162 K N -0.504 119.902 120.400 0.010 0.000 2.645 162 K HA 0.104 4.424 4.320 0.000 0.000 0.203 162 K C -0.210 176.404 176.600 0.022 0.000 1.653 162 K CA 0.396 56.688 56.287 0.009 0.000 1.138 162 K CB 0.486 33.000 32.500 0.023 0.000 1.515 162 K HN 0.834 nan 8.250 nan 0.000 0.592 163 Q N 1.677 121.504 119.800 0.044 0.000 2.322 163 Q HA 0.365 4.705 4.340 0.000 0.000 0.265 163 Q C -0.766 175.277 176.000 0.072 0.000 0.985 163 Q CA -0.406 55.438 55.803 0.068 0.000 0.849 163 Q CB 1.984 30.794 28.738 0.120 0.000 1.274 163 Q HN -0.060 nan 8.270 nan 0.000 0.449 164 S N 1.220 116.959 115.700 0.065 0.000 2.573 164 S HA 0.392 4.862 4.470 0.000 0.000 0.297 164 S C 0.392 175.089 174.600 0.162 0.000 1.280 164 S CA 0.278 58.503 58.200 0.041 0.000 1.061 164 S CB 0.437 63.679 63.200 0.070 0.000 0.812 164 S HN 0.853 nan 8.310 nan 0.000 0.500 165 G N 1.017 109.918 108.800 0.169 0.000 2.325 165 G HA2 0.377 4.337 3.960 0.000 0.000 0.295 165 G HA3 0.377 4.337 3.960 0.000 0.000 0.295 165 G C -1.862 173.210 174.900 0.287 0.000 1.274 165 G CA -1.133 44.151 45.100 0.307 0.000 0.857 165 G HN 0.611 nan 8.290 nan 0.000 0.499 166 L N 0.509 121.826 121.223 0.157 0.000 2.289 166 L HA 0.718 5.058 4.340 0.000 0.000 0.285 166 L C -0.787 175.999 176.870 -0.141 0.000 1.049 166 L CA -0.643 54.243 54.840 0.077 0.000 0.804 166 L CB 0.981 43.032 42.059 -0.013 0.000 1.195 166 L HN 0.541 nan 8.230 nan 0.000 0.428 167 Y N 1.280 121.507 120.300 -0.123 0.000 2.677 167 Y HA 0.559 5.109 4.550 0.000 0.000 0.334 167 Y C -0.581 175.134 175.900 -0.308 0.000 1.154 167 Y CA -1.157 56.875 58.100 -0.114 0.000 1.070 167 Y CB 1.315 39.742 38.460 -0.055 0.000 1.294 167 Y HN 0.181 nan 8.280 nan 0.000 0.475 168 F N 2.198 122.225 119.950 0.129 0.000 2.422 168 F HA 0.716 5.243 4.527 -0.000 0.000 0.333 168 F C 0.036 175.769 175.800 -0.112 0.000 1.095 168 F CA -0.979 57.011 58.000 -0.018 0.000 1.038 168 F CB 1.345 40.331 39.000 -0.023 0.000 1.156 168 F HN 0.254 nan 8.300 nan 0.000 0.483 169 I N -0.213 120.255 120.570 -0.169 0.000 2.769 169 I HA 0.617 4.787 4.170 0.000 0.000 0.298 169 I C -1.313 174.522 176.117 -0.469 0.000 1.128 169 I CA -0.980 60.151 61.300 -0.282 0.000 1.031 169 I CB 2.484 40.295 38.000 -0.316 0.000 1.235 169 I HN 0.520 nan 8.210 nan 0.000 0.423 170 K N 5.344 125.589 120.400 -0.258 0.000 2.664 170 K HA 0.532 4.852 4.320 0.000 0.000 0.234 170 K C -2.808 173.740 176.600 -0.086 0.000 0.980 170 K CA -1.543 54.630 56.287 -0.189 0.000 0.996 170 K CB 1.826 34.276 32.500 -0.085 0.000 1.190 170 K HN 0.378 nan 8.250 nan 0.000 0.479 171 P HA -0.063 nan 4.420 nan 0.000 0.266 171 P C 0.638 177.948 177.300 0.017 0.000 1.195 171 P CA -0.331 62.773 63.100 0.007 0.000 0.768 171 P CB 0.611 32.340 31.700 0.048 0.000 0.838 172 L N 3.373 124.604 121.223 0.014 0.000 2.351 172 L HA -0.165 4.175 4.340 0.000 0.000 0.220 172 L C 1.356 178.240 176.870 0.024 0.000 1.127 172 L CA 1.971 56.820 54.840 0.015 0.000 0.786 172 L CB -0.642 41.425 42.059 0.014 0.000 0.914 172 L HN 0.298 nan 8.230 nan 0.000 0.443 173 K N -0.856 119.563 120.400 0.031 0.000 2.440 173 K HA 0.370 4.690 4.320 0.000 0.000 0.206 173 K C 0.092 176.731 176.600 0.065 0.000 1.025 173 K CA 0.150 56.460 56.287 0.039 0.000 1.135 173 K CB 0.313 32.827 32.500 0.024 0.000 0.856 173 K HN 0.315 nan 8.250 nan 0.000 0.502 174 A N 0.680 123.550 122.820 0.084 0.000 2.310 174 A HA 0.263 4.583 4.320 0.000 0.000 0.299 174 A C 0.415 178.063 177.584 0.105 0.000 1.147 174 A CA -0.691 51.423 52.037 0.129 0.000 0.818 174 A CB 0.511 19.642 19.000 0.218 0.000 1.096 174 A HN 0.222 nan 8.150 nan 0.000 0.495 175 N N 0.318 119.084 118.700 0.109 0.000 2.106 175 N HA -0.094 4.646 4.740 0.000 0.000 0.188 175 N C 0.552 176.114 175.510 0.087 0.000 1.029 175 N CA 1.259 54.360 53.050 0.084 0.000 0.848 175 N CB -0.030 38.503 38.487 0.077 0.000 1.007 175 N HN 0.821 nan 8.380 nan 0.000 0.423 176 Q N 0.494 120.369 119.800 0.126 0.000 2.389 176 Q HA 0.150 4.490 4.340 0.000 0.000 0.277 176 Q C -1.048 175.068 176.000 0.193 0.000 1.082 176 Q CA -0.775 55.103 55.803 0.126 0.000 0.810 176 Q CB 1.965 30.772 28.738 0.116 0.000 1.374 176 Q HN 0.192 nan 8.270 nan 0.000 0.422 177 Q N 1.616 121.486 119.800 0.116 0.000 2.584 177 Q HA 0.388 4.728 4.340 0.000 0.000 0.235 177 Q C -0.880 175.264 176.000 0.241 0.000 1.079 177 Q CA -0.121 55.720 55.803 0.063 0.000 0.977 177 Q CB 0.337 29.087 28.738 0.019 0.000 1.293 177 Q HN 0.444 nan 8.270 nan 0.000 0.553 178 F N -2.280 117.792 119.950 0.202 0.000 2.678 178 F HA 0.504 5.032 4.527 0.000 0.000 0.308 178 F C -1.802 174.052 175.800 0.090 0.000 1.118 178 F CA -1.718 56.385 58.000 0.171 0.000 0.959 178 F CB 0.684 39.722 39.000 0.062 0.000 1.305 178 F HN 0.527 nan 8.300 nan 0.000 0.443 179 L N 3.767 125.083 121.223 0.155 0.000 2.380 179 L HA 0.738 5.078 4.340 0.000 0.000 0.273 179 L C -0.328 176.532 176.870 -0.015 0.000 1.138 179 L CA -0.139 54.568 54.840 -0.222 0.000 0.832 179 L CB 1.086 42.922 42.059 -0.371 0.000 1.124 179 L HN 0.869 nan 8.230 nan 0.000 0.454 180 V N 2.405 122.280 119.914 -0.065 0.000 3.182 180 V HA 0.521 4.641 4.120 0.000 0.000 0.308 180 V C -1.623 174.507 176.094 0.061 0.000 1.240 180 V CA -0.978 61.336 62.300 0.022 0.000 1.063 180 V CB 1.590 33.469 31.823 0.093 0.000 1.076 180 V HN 0.671 nan 8.190 nan 0.000 0.446 181 Y N 1.204 121.496 120.300 -0.013 0.000 2.402 181 Y HA 0.698 5.248 4.550 -0.000 0.000 0.332 181 Y C -0.214 175.757 175.900 0.119 0.000 0.960 181 Y CA -1.209 56.928 58.100 0.062 0.000 1.228 181 Y CB 0.660 39.161 38.460 0.069 0.000 1.120 181 Y HN 0.910 nan 8.280 nan 0.000 0.491 182 c N 6.433 124.813 118.600 -0.366 0.000 2.373 182 c HA 0.223 4.793 4.570 0.000 0.000 0.354 182 c C 0.268 173.998 174.090 -0.600 0.000 1.249 182 c CA -0.609 55.475 56.329 -0.408 0.000 1.784 182 c CB -0.567 41.639 42.510 -0.507 0.000 2.408 182 c HN 0.713 nan 8.230 nan 0.000 0.542 183 E N 4.613 124.555 120.200 -0.431 0.000 2.046 183 E HA 0.394 4.744 4.350 0.000 0.000 0.279 183 E C -0.795 175.778 176.600 -0.045 0.000 0.989 183 E CA 0.000 56.236 56.400 -0.274 0.000 0.798 183 E CB 0.448 30.073 29.700 -0.126 0.000 1.086 183 E HN 0.654 nan 8.360 nan 0.000 0.399 184 I N 3.677 124.215 120.570 -0.054 0.000 2.460 184 I HA 0.203 4.373 4.170 0.000 0.000 0.298 184 I C 0.304 176.442 176.117 0.034 0.000 0.989 184 I CA -0.903 60.397 61.300 -0.001 0.000 1.173 184 I CB 1.475 39.440 38.000 -0.057 0.000 1.338 184 I HN 0.470 nan 8.210 nan 0.000 0.456 185 D N 3.221 123.658 120.400 0.061 0.000 2.506 185 D HA 0.288 4.928 4.640 0.000 0.000 0.254 185 D C 0.416 176.731 176.300 0.025 0.000 1.089 185 D CA -0.807 53.223 54.000 0.051 0.000 1.050 185 D CB 1.167 42.020 40.800 0.089 0.000 1.221 185 D HN 0.565 nan 8.370 nan 0.000 0.589 186 G N -1.446 107.366 108.800 0.020 0.000 3.541 186 G HA2 0.386 4.346 3.960 0.000 0.000 0.253 186 G HA3 0.386 4.346 3.960 0.000 0.000 0.253 186 G C 0.176 175.079 174.900 0.004 0.000 1.017 186 G CA 0.014 45.120 45.100 0.010 0.000 1.832 186 G HN 0.645 nan 8.290 nan 0.000 0.649 187 S N -2.087 113.613 115.700 0.001 0.000 2.849 187 S HA 0.327 4.797 4.470 0.000 0.000 0.226 187 S C 1.318 175.902 174.600 -0.028 0.000 0.809 187 S CA 0.541 58.735 58.200 -0.011 0.000 1.324 187 S CB -0.252 62.946 63.200 -0.004 0.000 1.275 187 S HN 1.692 nan 8.310 nan 0.000 0.585 188 G N 2.037 110.819 108.800 -0.031 0.000 2.179 188 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 188 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 188 G C -0.215 174.636 174.900 -0.081 0.000 0.977 188 G CA 0.084 45.151 45.100 -0.055 0.000 0.641 188 G HN 0.680 nan 8.290 nan 0.000 0.533 189 N N 1.017 119.676 118.700 -0.068 0.000 2.475 189 N HA 0.449 5.189 4.740 0.000 0.000 0.267 189 N C 0.572 176.013 175.510 -0.115 0.000 1.169 189 N CA 0.444 53.413 53.050 -0.134 0.000 0.947 189 N CB 0.812 39.244 38.487 -0.093 0.000 1.061 189 N HN 0.363 nan 8.380 nan 0.000 0.466 190 G N 2.677 111.352 108.800 -0.208 0.000 3.005 190 G HA2 0.210 4.170 3.960 0.000 0.000 0.342 190 G HA3 0.210 4.170 3.960 0.000 0.000 0.342 190 G C -0.914 173.907 174.900 -0.133 0.000 1.101 190 G CA -0.569 44.439 45.100 -0.152 0.000 1.225 190 G HN 0.537 nan 8.290 nan 0.000 0.462 191 W N 1.352 122.592 121.300 -0.099 0.000 2.261 191 W HA 0.486 5.146 4.660 -0.000 0.000 0.323 191 W C 0.816 177.291 176.519 -0.074 0.000 1.243 191 W CA -0.285 57.025 57.345 -0.059 0.000 1.210 191 W CB 1.764 31.186 29.460 -0.063 0.000 1.149 191 W HN 0.358 nan 8.180 nan 0.000 0.562 192 T N 1.871 116.582 114.554 0.263 0.000 2.833 192 T HA 0.527 4.877 4.350 0.000 0.000 0.297 192 T C -0.747 174.103 174.700 0.249 0.000 1.015 192 T CA -0.744 61.461 62.100 0.175 0.000 0.963 192 T CB 0.195 69.139 68.868 0.127 0.000 0.955 192 T HN 0.173 nan 8.240 nan 0.000 0.449 193 V N 6.247 126.306 119.914 0.242 0.000 2.775 193 V HA 0.379 4.499 4.120 0.000 0.000 0.299 193 V C 0.832 177.123 176.094 0.329 0.000 1.062 193 V CA -0.249 62.189 62.300 0.229 0.000 1.063 193 V CB 0.176 32.211 31.823 0.355 0.000 0.994 193 V HN 0.982 nan 8.190 nan 0.000 0.483 194 F N -0.030 119.963 119.950 0.072 0.000 2.856 194 F HA 0.524 5.051 4.527 0.000 0.000 0.338 194 F C 0.070 175.691 175.800 -0.299 0.000 1.100 194 F CA -0.275 57.696 58.000 -0.047 0.000 1.150 194 F CB 0.278 39.160 39.000 -0.197 0.000 1.101 194 F HN 0.464 nan 8.300 nan 0.000 0.548 195 Q N 1.964 121.423 119.800 -0.568 0.000 2.391 195 Q HA 0.517 4.858 4.340 0.000 0.000 0.279 195 Q C -2.076 173.522 176.000 -0.670 0.000 1.028 195 Q CA -0.430 55.064 55.803 -0.515 0.000 0.836 195 Q CB 2.933 31.516 28.738 -0.258 0.000 1.414 195 Q HN 0.309 nan 8.270 nan 0.000 0.397 196 K N 1.777 121.815 120.400 -0.604 0.000 2.557 196 K HA 0.560 4.880 4.320 0.000 0.000 0.261 196 K C -1.836 174.604 176.600 -0.268 0.000 0.932 196 K CA -0.365 55.614 56.287 -0.513 0.000 0.829 196 K CB 1.354 33.398 32.500 -0.761 0.000 1.358 196 K HN 0.531 nan 8.250 nan 0.000 0.430 197 R N 3.916 124.285 120.500 -0.218 0.000 2.548 197 R HA 0.473 4.813 4.340 0.000 0.000 0.280 197 R C -0.654 175.581 176.300 -0.108 0.000 1.061 197 R CA -0.691 55.317 56.100 -0.153 0.000 0.915 197 R CB 1.353 31.569 30.300 -0.140 0.000 1.210 197 R HN 0.611 nan 8.270 nan 0.000 0.442 198 L N -1.276 119.856 121.223 -0.150 0.000 4.462 198 L HA 0.351 4.691 4.340 0.000 0.000 0.441 198 L C 0.137 176.905 176.870 -0.170 0.000 1.051 198 L CA 0.150 54.921 54.840 -0.115 0.000 1.640 198 L CB 0.025 42.007 42.059 -0.129 0.000 1.727 198 L HN 0.579 nan 8.230 nan 0.000 0.627 199 D N -1.145 118.931 120.400 -0.541 0.000 2.619 199 D HA 0.295 4.935 4.640 0.000 0.000 0.300 199 D C 1.300 177.113 176.300 -0.811 0.000 1.502 199 D CA 0.407 54.113 54.000 -0.491 0.000 0.865 199 D CB -0.229 40.466 40.800 -0.175 0.000 1.343 199 D HN 0.382 nan 8.370 nan 0.000 0.447 200 G N 0.881 108.759 108.800 -1.537 0.000 2.180 200 G HA2 -0.393 3.567 3.960 0.000 0.000 0.263 200 G HA3 -0.393 3.567 3.960 0.000 0.000 0.263 200 G C 1.333 176.087 174.900 -0.244 0.000 0.989 200 G CA 1.319 45.949 45.100 -0.783 0.000 0.692 200 G HN 0.956 nan 8.290 nan 0.000 0.526 201 S N -1.813 113.768 115.700 -0.197 0.000 2.400 201 S HA 0.183 4.653 4.470 0.000 0.000 0.232 201 S C 1.078 175.696 174.600 0.030 0.000 1.025 201 S CA 1.317 59.483 58.200 -0.056 0.000 0.993 201 S CB 0.190 63.365 63.200 -0.042 0.000 0.808 201 S HN 0.942 nan 8.310 nan 0.000 0.478 202 V N 2.332 122.306 119.914 0.100 0.000 2.547 202 V HA 0.434 4.554 4.120 0.000 0.000 0.299 202 V C -0.505 175.721 176.094 0.219 0.000 1.040 202 V CA -0.929 61.473 62.300 0.171 0.000 0.913 202 V CB 1.646 33.614 31.823 0.242 0.000 0.992 202 V HN 0.261 nan 8.190 nan 0.000 0.449 203 D N 2.143 122.601 120.400 0.097 0.000 2.316 203 D HA 0.255 4.895 4.640 0.000 0.000 0.245 203 D C 0.180 176.487 176.300 0.011 0.000 1.171 203 D CA -0.018 54.024 54.000 0.070 0.000 0.856 203 D CB 0.780 41.561 40.800 -0.031 0.000 1.090 203 D HN 0.407 nan 8.370 nan 0.000 0.476 204 F N 2.041 122.008 119.950 0.028 0.000 2.765 204 F HA 0.121 4.648 4.527 0.000 0.000 0.302 204 F C 1.670 177.493 175.800 0.039 0.000 1.111 204 F CA -0.132 57.921 58.000 0.089 0.000 1.359 204 F CB 0.332 39.487 39.000 0.259 0.000 1.097 204 F HN 0.169 nan 8.300 nan 0.000 0.577 205 K N 2.020 122.476 120.400 0.093 0.000 2.278 205 K HA 0.071 4.391 4.320 0.000 0.000 0.237 205 K C -0.226 176.392 176.600 0.031 0.000 1.229 205 K CA -0.016 56.344 56.287 0.121 0.000 1.155 205 K CB -0.161 32.372 32.500 0.056 0.000 1.590 205 K HN -0.114 nan 8.250 nan 0.000 0.290 206 K N 1.265 121.667 120.400 0.002 0.000 2.280 206 K HA 0.260 4.580 4.320 0.000 0.000 0.234 206 K C 0.060 176.818 176.600 0.263 0.000 1.028 206 K CA -0.829 55.367 56.287 -0.151 0.000 0.882 206 K CB 0.948 32.851 32.500 -0.994 0.000 1.194 206 K HN 0.518 nan 8.250 nan 0.000 0.458 207 N N -1.475 117.332 118.700 0.180 0.000 2.538 207 N HA 0.114 4.854 4.740 0.000 0.000 0.292 207 N C 0.970 176.591 175.510 0.186 0.000 1.262 207 N CA -0.701 52.444 53.050 0.158 0.000 0.976 207 N CB 0.097 38.648 38.487 0.106 0.000 1.161 207 N HN 0.628 nan 8.380 nan 0.000 0.598 208 W N 0.267 121.543 121.300 -0.040 0.000 2.317 208 W HA -0.176 4.484 4.660 0.000 0.000 0.318 208 W C 1.376 177.948 176.519 0.088 0.000 1.227 208 W CA 1.419 58.790 57.345 0.044 0.000 1.269 208 W CB -0.289 29.152 29.460 -0.031 0.000 1.155 208 W HN 0.455 nan 8.180 nan 0.000 0.484 209 I N 0.681 121.330 120.570 0.131 0.000 2.226 209 I HA -0.384 3.786 4.170 0.000 0.000 0.245 209 I C 2.614 178.715 176.117 -0.028 0.000 1.100 209 I CA 1.632 62.959 61.300 0.044 0.000 1.374 209 I CB -0.769 37.287 38.000 0.092 0.000 1.057 209 I HN 0.097 nan 8.210 nan 0.000 0.413 210 Q N -0.266 119.524 119.800 -0.016 0.000 2.084 210 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 210 Q C 2.083 178.082 176.000 -0.001 0.000 0.978 210 Q CA 1.761 57.537 55.803 -0.046 0.000 0.844 210 Q CB -0.204 28.419 28.738 -0.192 0.000 0.898 210 Q HN 0.542 nan 8.270 nan 0.000 0.426 211 Y N 0.626 120.884 120.300 -0.070 0.000 2.516 211 Y HA -0.110 4.440 4.550 0.000 0.000 0.291 211 Y C 2.322 178.011 175.900 -0.351 0.000 1.131 211 Y CA 0.862 58.852 58.100 -0.185 0.000 1.281 211 Y CB 0.234 38.503 38.460 -0.318 0.000 1.013 211 Y HN 0.016 nan 8.280 nan 0.000 0.554 212 K N 0.265 120.490 120.400 -0.292 0.000 2.005 212 K HA -0.132 4.188 4.320 0.000 0.000 0.206 212 K C 1.689 178.161 176.600 -0.213 0.000 1.044 212 K CA 1.449 57.505 56.287 -0.385 0.000 0.942 212 K CB 0.067 32.385 32.500 -0.303 0.000 0.727 212 K HN 0.071 nan 8.250 nan 0.000 0.439 213 E N 0.110 120.242 120.200 -0.113 0.000 2.216 213 E HA 0.054 4.404 4.350 0.000 0.000 0.192 213 E C 0.575 177.124 176.600 -0.085 0.000 0.988 213 E CA 0.914 57.259 56.400 -0.092 0.000 0.834 213 E CB 0.270 29.941 29.700 -0.048 0.000 0.772 213 E HN 0.554 nan 8.360 nan 0.000 0.479 214 G N 1.079 109.878 108.800 -0.003 0.000 2.674 214 G HA2 0.031 3.991 3.960 0.000 0.000 0.686 214 G HA3 0.031 3.991 3.960 0.000 0.000 0.686 214 G C -0.726 174.195 174.900 0.034 0.000 1.195 214 G CA -0.471 44.634 45.100 0.007 0.000 0.776 214 G HN 0.145 nan 8.290 nan 0.000 0.654 215 F N -0.130 119.771 119.950 -0.082 0.000 2.645 215 F HA 0.964 5.491 4.527 0.000 0.000 0.310 215 F C 0.704 176.402 175.800 -0.170 0.000 1.102 215 F CA -0.193 57.690 58.000 -0.195 0.000 0.952 215 F CB 1.478 40.292 39.000 -0.309 0.000 1.326 215 F HN 2.436 nan 8.300 nan 0.000 0.456 216 G N 1.163 109.923 108.800 -0.067 0.000 2.428 216 G HA2 0.225 4.185 3.960 0.000 0.000 0.202 216 G HA3 0.225 4.185 3.960 0.000 0.000 0.202 216 G C -2.136 172.504 174.900 -0.433 0.000 1.247 216 G CA -0.654 44.371 45.100 -0.125 0.000 1.020 216 G HN 1.258 nan 8.290 nan 0.000 0.529 217 H N -1.142 117.961 119.070 0.056 0.000 2.806 217 H HA 0.663 5.219 4.556 0.000 0.000 0.367 217 H C -0.225 175.038 175.328 -0.108 0.000 1.136 217 H CA -0.729 55.300 56.048 -0.030 0.000 1.178 217 H CB 1.739 31.497 29.762 -0.006 0.000 1.718 217 H HN 0.486 nan 8.280 nan 0.000 0.540 218 L N 2.907 124.061 121.223 -0.116 0.000 2.262 218 L HA 0.378 4.718 4.340 0.000 0.000 0.288 218 L C -0.085 176.725 176.870 -0.100 0.000 1.035 218 L CA -0.620 54.071 54.840 -0.248 0.000 0.820 218 L CB 0.730 42.596 42.059 -0.321 0.000 1.204 218 L HN 0.640 nan 8.230 nan 0.000 0.424 219 S N 2.197 117.836 115.700 -0.102 0.000 2.525 219 S HA 0.477 4.947 4.470 0.000 0.000 0.290 219 S C -2.149 172.412 174.600 -0.064 0.000 1.152 219 S CA -1.479 56.675 58.200 -0.076 0.000 1.072 219 S CB 1.859 65.013 63.200 -0.076 0.000 1.027 219 S HN 0.310 nan 8.310 nan 0.000 0.500 220 P HA 0.056 nan 4.420 nan 0.000 0.239 220 P C 0.653 178.029 177.300 0.126 0.000 1.184 220 P CA 0.780 63.941 63.100 0.102 0.000 0.760 220 P CB -0.102 31.624 31.700 0.044 0.000 0.884 221 T N -6.207 108.355 114.554 0.012 0.000 3.393 221 T HA 0.405 4.756 4.350 0.000 0.000 0.298 221 T C 1.150 175.794 174.700 -0.093 0.000 1.004 221 T CA -0.032 62.075 62.100 0.011 0.000 0.956 221 T CB -0.641 68.228 68.868 0.003 0.000 1.182 221 T HN 0.125 nan 8.240 nan 0.000 0.497 222 G N 2.464 111.056 108.800 -0.347 0.000 2.422 222 G HA2 -0.290 3.671 3.960 0.000 0.000 0.301 222 G HA3 -0.290 3.671 3.960 0.000 0.000 0.301 222 G C 0.573 175.354 174.900 -0.198 0.000 0.981 222 G CA 0.788 45.618 45.100 -0.450 0.000 0.994 222 G HN 1.176 nan 8.290 nan 0.000 0.514 223 T N -3.357 111.113 114.554 -0.140 0.000 3.266 223 T HA 0.547 4.897 4.350 0.000 0.000 0.278 223 T C 0.369 175.032 174.700 -0.063 0.000 1.010 223 T CA 0.556 62.603 62.100 -0.088 0.000 0.909 223 T CB 1.223 70.052 68.868 -0.065 0.000 1.122 223 T HN 0.759 nan 8.240 nan 0.000 0.536 224 T N 0.848 115.379 114.554 -0.040 0.000 2.909 224 T HA 0.425 4.775 4.350 0.000 0.000 0.299 224 T C -1.314 173.450 174.700 0.106 0.000 1.073 224 T CA -0.610 61.515 62.100 0.042 0.000 0.999 224 T CB 1.887 70.809 68.868 0.090 0.000 1.098 224 T HN 0.325 nan 8.240 nan 0.000 0.477 225 E N 2.476 122.747 120.200 0.118 0.000 2.319 225 E HA 0.641 4.991 4.350 0.000 0.000 0.268 225 E C -0.704 176.078 176.600 0.302 0.000 1.050 225 E CA -0.489 55.984 56.400 0.123 0.000 0.878 225 E CB 1.105 30.905 29.700 0.167 0.000 1.066 225 E HN 0.559 nan 8.360 nan 0.000 0.406 226 F N -1.258 118.806 119.950 0.190 0.000 3.031 226 F HA 0.447 4.974 4.527 0.000 0.000 0.326 226 F C -2.295 173.532 175.800 0.045 0.000 1.143 226 F CA -1.315 56.687 58.000 0.003 0.000 0.871 226 F CB 1.112 40.067 39.000 -0.075 0.000 1.377 226 F HN 0.536 nan 8.300 nan 0.000 0.462 227 W N 4.236 125.462 121.300 -0.123 0.000 2.728 227 W HA 0.380 5.040 4.660 0.000 0.000 0.324 227 W C -0.308 176.174 176.519 -0.063 0.000 1.012 227 W CA -0.850 56.376 57.345 -0.198 0.000 1.279 227 W CB 2.025 30.950 29.460 -0.892 0.000 1.289 227 W HN 0.877 nan 8.180 nan 0.000 0.418 228 L N 5.120 126.268 121.223 -0.124 0.000 2.081 228 L HA 0.096 4.436 4.340 0.000 0.000 0.212 228 L C 0.898 177.606 176.870 -0.269 0.000 1.080 228 L CA 2.873 57.617 54.840 -0.160 0.000 0.754 228 L CB -0.664 41.365 42.059 -0.049 0.000 0.893 228 L HN 0.682 nan 8.230 nan 0.000 0.433 229 G N -1.681 106.902 108.800 -0.361 0.000 3.101 229 G HA2 -0.179 3.781 3.960 0.000 0.000 0.672 229 G HA3 -0.179 3.781 3.960 0.000 0.000 0.672 229 G C 0.114 174.837 174.900 -0.294 0.000 1.331 229 G CA -0.044 44.964 45.100 -0.153 0.000 0.925 229 G HN 0.286 nan 8.290 nan 0.000 0.596 230 N N 0.180 118.687 118.700 -0.321 0.000 2.069 230 N HA -0.188 4.552 4.740 0.000 0.000 0.191 230 N C 2.002 177.108 175.510 -0.673 0.000 1.031 230 N CA 1.577 54.186 53.050 -0.734 0.000 0.852 230 N CB 0.008 37.573 38.487 -1.538 0.000 1.018 230 N HN 0.646 nan 8.380 nan 0.000 0.423 231 E N 1.710 121.580 120.200 -0.551 0.000 2.049 231 E HA -0.191 4.159 4.350 0.000 0.000 0.198 231 E C 1.539 178.073 176.600 -0.110 0.000 1.007 231 E CA 1.606 57.931 56.400 -0.126 0.000 0.809 231 E CB 0.045 29.712 29.700 -0.055 0.000 0.749 231 E HN 0.252 nan 8.360 nan 0.000 0.450 232 K N -0.114 120.107 120.400 -0.299 0.000 2.063 232 K HA -0.130 4.190 4.320 0.000 0.000 0.208 232 K C 2.348 178.841 176.600 -0.178 0.000 1.048 232 K CA 1.609 57.656 56.287 -0.401 0.000 0.928 232 K CB -0.319 31.708 32.500 -0.788 0.000 0.713 232 K HN 0.232 nan 8.250 nan 0.000 0.442 233 I N 0.474 120.901 120.570 -0.239 0.000 2.226 233 I HA -0.292 3.878 4.170 0.000 0.000 0.245 233 I C 2.637 178.672 176.117 -0.136 0.000 1.100 233 I CA 1.435 62.584 61.300 -0.251 0.000 1.374 233 I CB -0.396 37.320 38.000 -0.474 0.000 1.057 233 I HN 0.244 nan 8.210 nan 0.000 0.413 234 H N 1.351 120.331 119.070 -0.150 0.000 2.290 234 H HA -0.202 4.354 4.556 0.000 0.000 0.298 234 H C 1.953 177.253 175.328 -0.048 0.000 1.087 234 H CA 1.983 58.000 56.048 -0.051 0.000 1.291 234 H CB -0.250 29.578 29.762 0.110 0.000 1.369 234 H HN 0.092 nan 8.280 nan 0.000 0.492 235 L N -0.039 121.079 121.223 -0.174 0.000 2.191 235 L HA -0.094 4.246 4.340 0.000 0.000 0.212 235 L C 2.457 179.235 176.870 -0.154 0.000 1.103 235 L CA 1.168 55.894 54.840 -0.190 0.000 0.769 235 L CB -0.374 41.699 42.059 0.023 0.000 0.908 235 L HN 0.431 nan 8.230 nan 0.000 0.438 236 I N -1.430 119.053 120.570 -0.145 0.000 2.333 236 I HA -0.189 3.981 4.170 0.000 0.000 0.246 236 I C 2.455 178.231 176.117 -0.569 0.000 1.106 236 I CA 1.256 62.407 61.300 -0.248 0.000 1.411 236 I CB -0.409 37.480 38.000 -0.185 0.000 1.082 236 I HN 0.309 nan 8.210 nan 0.000 0.420 237 S N -0.345 115.082 115.700 -0.456 0.000 2.461 237 S HA -0.078 4.392 4.470 0.000 0.000 0.228 237 S C 1.432 175.922 174.600 -0.182 0.000 1.005 237 S CA 0.928 58.889 58.200 -0.399 0.000 0.942 237 S CB -0.695 62.369 63.200 -0.228 0.000 0.776 237 S HN 0.521 nan 8.310 nan 0.000 0.514 238 T N -0.749 113.666 114.554 -0.230 0.000 3.416 238 T HA 0.443 4.793 4.350 0.000 0.000 0.245 238 T C 0.107 174.734 174.700 -0.122 0.000 1.081 238 T CA -0.779 61.222 62.100 -0.165 0.000 1.190 238 T CB 0.296 69.006 68.868 -0.265 0.000 1.068 238 T HN 0.338 nan 8.240 nan 0.000 0.580 239 Q N 0.882 120.668 119.800 -0.023 0.000 2.591 239 Q HA 0.308 4.648 4.340 0.000 0.000 0.204 239 Q C 0.416 176.432 176.000 0.027 0.000 1.148 239 Q CA -0.383 55.428 55.803 0.014 0.000 0.981 239 Q CB 0.195 28.989 28.738 0.092 0.000 3.255 239 Q HN 0.399 nan 8.270 nan 0.000 0.512 240 S N 0.785 116.510 115.700 0.041 0.000 4.183 240 S HA 0.361 4.831 4.470 0.000 0.000 0.195 240 S C -0.671 173.950 174.600 0.034 0.000 1.421 240 S CA 0.169 58.387 58.200 0.030 0.000 0.920 240 S CB -0.676 62.538 63.200 0.024 0.000 1.525 240 S HN 0.602 nan 8.310 nan 0.000 0.447 241 A N 2.327 125.170 122.820 0.039 0.000 1.726 241 A HA -0.128 4.192 4.320 0.000 0.000 0.224 241 A C 0.031 177.638 177.584 0.039 0.000 1.317 241 A CA 0.593 52.653 52.037 0.037 0.000 0.685 241 A CB -1.996 17.019 19.000 0.024 0.000 1.175 241 A HN 1.206 nan 8.150 nan 0.000 0.230 242 I N -0.703 119.900 120.570 0.055 0.000 2.758 242 I HA 0.489 4.659 4.170 0.000 0.000 0.283 242 I C -2.993 173.150 176.117 0.043 0.000 1.566 242 I CA -1.983 59.331 61.300 0.023 0.000 1.084 242 I CB 1.605 39.593 38.000 -0.021 0.000 1.469 242 I HN 0.198 nan 8.210 nan 0.000 0.422 243 P HA 0.256 nan 4.420 nan 0.000 0.268 243 P C -1.533 175.780 177.300 0.023 0.000 1.204 243 P CA 0.478 63.615 63.100 0.063 0.000 0.768 243 P CB 0.221 31.959 31.700 0.063 0.000 0.842 244 Y N 0.919 121.297 120.300 0.130 0.000 2.468 244 Y HA 0.615 5.165 4.550 0.000 0.000 0.342 244 Y C 0.338 176.380 175.900 0.238 0.000 1.021 244 Y CA -0.652 57.559 58.100 0.185 0.000 1.079 244 Y CB 1.862 40.455 38.460 0.222 0.000 1.226 244 Y HN 0.371 nan 8.280 nan 0.000 0.460 245 A N 3.156 126.184 122.820 0.347 0.000 2.340 245 A HA 0.730 5.050 4.320 0.000 0.000 0.331 245 A C -1.936 175.797 177.584 0.249 0.000 1.140 245 A CA -0.661 51.559 52.037 0.305 0.000 0.801 245 A CB 1.115 20.282 19.000 0.278 0.000 1.234 245 A HN 0.665 nan 8.150 nan 0.000 0.469 246 L N 1.671 123.000 121.223 0.176 0.000 2.333 246 L HA 0.726 5.066 4.340 0.000 0.000 0.280 246 L C -0.084 176.885 176.870 0.164 0.000 1.004 246 L CA -0.296 54.541 54.840 -0.005 0.000 0.820 246 L CB 1.354 43.157 42.059 -0.427 0.000 1.247 246 L HN 0.749 nan 8.230 nan 0.000 0.416 247 R N 4.440 125.042 120.500 0.169 0.000 2.393 247 R HA 0.693 5.033 4.340 0.000 0.000 0.315 247 R C -1.804 174.408 176.300 -0.147 0.000 0.952 247 R CA -0.642 55.491 56.100 0.055 0.000 0.842 247 R CB 1.617 31.922 30.300 0.009 0.000 1.163 247 R HN 0.575 nan 8.270 nan 0.000 0.450 248 V N 4.323 124.130 119.914 -0.179 0.000 2.383 248 V HA 0.254 4.374 4.120 0.000 0.000 0.275 248 V C -0.113 175.724 176.094 -0.429 0.000 1.036 248 V CA -0.363 61.723 62.300 -0.358 0.000 0.889 248 V CB 1.338 32.837 31.823 -0.540 0.000 0.985 248 V HN 0.782 nan 8.190 nan 0.000 0.459 249 E N 5.122 125.062 120.200 -0.432 0.000 2.165 249 E HA 0.500 4.850 4.350 0.000 0.000 0.266 249 E C -1.511 174.830 176.600 -0.432 0.000 0.889 249 E CA -0.660 55.486 56.400 -0.422 0.000 0.756 249 E CB 1.252 30.726 29.700 -0.376 0.000 1.131 249 E HN 0.394 nan 8.360 nan 0.000 0.411 250 L N 2.615 123.539 121.223 -0.498 0.000 2.304 250 L HA 0.607 4.947 4.340 0.000 0.000 0.268 250 L C -0.175 176.496 176.870 -0.333 0.000 1.010 250 L CA -0.553 54.021 54.840 -0.443 0.000 0.813 250 L CB 1.332 43.047 42.059 -0.574 0.000 1.315 250 L HN 0.719 nan 8.230 nan 0.000 0.445 251 E N 0.598 120.705 120.200 -0.155 0.000 2.397 251 E HA 0.195 4.545 4.350 0.000 0.000 0.293 251 E C -1.658 174.990 176.600 0.080 0.000 0.930 251 E CA -0.497 55.890 56.400 -0.022 0.000 0.793 251 E CB 2.043 31.677 29.700 -0.110 0.000 1.259 251 E HN 0.739 nan 8.360 nan 0.000 0.406 252 D N 2.180 122.757 120.400 0.295 0.000 2.478 252 D HA 0.073 4.714 4.640 0.000 0.000 0.269 252 D C 0.023 176.393 176.300 0.117 0.000 1.232 252 D CA -0.465 53.746 54.000 0.351 0.000 1.059 252 D CB 0.377 41.492 40.800 0.525 0.000 1.104 252 D HN 0.493 nan 8.370 nan 0.000 0.566 253 W N -0.150 121.302 121.300 0.255 0.000 3.043 253 W HA 0.275 4.935 4.660 0.000 0.000 0.435 253 W C 0.569 177.165 176.519 0.129 0.000 0.851 253 W CA -0.466 56.970 57.345 0.151 0.000 2.031 253 W CB -0.629 28.912 29.460 0.135 0.000 0.919 253 W HN 0.245 nan 8.180 nan 0.000 0.796 254 N N -0.909 117.930 118.700 0.232 0.000 1.986 254 N HA 0.076 4.816 4.740 0.000 0.000 0.227 254 N C 1.331 176.901 175.510 0.100 0.000 1.387 254 N CA 0.771 53.914 53.050 0.156 0.000 0.810 254 N CB 1.298 39.862 38.487 0.129 0.000 1.140 254 N HN 0.192 nan 8.380 nan 0.000 0.504 255 G N 1.674 110.524 108.800 0.083 0.000 2.176 255 G HA2 -0.256 3.704 3.960 0.000 0.000 0.232 255 G HA3 -0.256 3.704 3.960 0.000 0.000 0.232 255 G C -0.046 174.896 174.900 0.071 0.000 0.986 255 G CA -0.310 44.820 45.100 0.050 0.000 0.643 255 G HN 0.207 nan 8.290 nan 0.000 0.522 256 R N 1.149 121.730 120.500 0.135 0.000 2.349 256 R HA 0.573 4.913 4.340 0.000 0.000 0.299 256 R C 0.607 177.043 176.300 0.228 0.000 1.027 256 R CA 0.350 56.563 56.100 0.189 0.000 0.958 256 R CB 1.058 31.510 30.300 0.253 0.000 1.047 256 R HN 0.393 nan 8.270 nan 0.000 0.468 257 T N -1.562 113.052 114.554 0.099 0.000 2.938 257 T HA 0.677 5.027 4.350 0.000 0.000 0.285 257 T C -0.215 174.356 174.700 -0.216 0.000 1.028 257 T CA -0.843 61.206 62.100 -0.084 0.000 1.005 257 T CB 1.803 70.594 68.868 -0.127 0.000 1.157 257 T HN 0.631 nan 8.240 nan 0.000 0.550 258 S N -0.328 115.074 115.700 -0.496 0.000 2.556 258 S HA 0.628 5.098 4.470 0.000 0.000 0.280 258 S C -0.634 173.639 174.600 -0.545 0.000 1.141 258 S CA -0.716 57.131 58.200 -0.590 0.000 0.883 258 S CB 1.076 63.532 63.200 -1.241 0.000 1.103 258 S HN 1.420 nan 8.310 nan 0.000 0.453 259 T N -0.954 113.388 114.554 -0.353 0.000 2.930 259 T HA 0.923 5.273 4.350 0.000 0.000 0.290 259 T C -0.387 174.214 174.700 -0.165 0.000 1.052 259 T CA -0.701 61.220 62.100 -0.298 0.000 1.017 259 T CB 1.677 70.410 68.868 -0.224 0.000 1.137 259 T HN 1.928 nan 8.240 nan 0.000 0.511 260 A N 1.722 124.483 122.820 -0.098 0.000 2.385 260 A HA 0.661 4.981 4.320 0.000 0.000 0.290 260 A C -1.359 176.306 177.584 0.135 0.000 1.094 260 A CA -0.820 51.318 52.037 0.168 0.000 0.729 260 A CB 0.966 20.201 19.000 0.392 0.000 1.194 260 A HN 0.786 nan 8.150 nan 0.000 0.442 261 D N 0.842 121.219 120.400 -0.039 0.000 2.163 261 D HA 0.621 5.261 4.640 0.000 0.000 0.248 261 D C -1.231 174.944 176.300 -0.209 0.000 1.035 261 D CA 0.600 54.577 54.000 -0.038 0.000 0.872 261 D CB 1.005 41.763 40.800 -0.070 0.000 1.183 261 D HN 0.407 nan 8.370 nan 0.000 0.445 262 Y N 0.109 120.437 120.300 0.047 0.000 2.406 262 Y HA 0.574 5.124 4.550 0.000 0.000 0.340 262 Y C 0.195 176.091 175.900 -0.006 0.000 0.975 262 Y CA -1.090 57.013 58.100 0.004 0.000 1.056 262 Y CB 1.828 40.271 38.460 -0.028 0.000 1.210 262 Y HN 0.410 nan 8.280 nan 0.000 0.448 263 A N 2.251 125.005 122.820 -0.110 0.000 2.269 263 A HA 0.732 5.052 4.320 0.000 0.000 0.319 263 A C 0.015 177.488 177.584 -0.184 0.000 1.110 263 A CA -0.760 51.091 52.037 -0.309 0.000 0.847 263 A CB 0.400 18.856 19.000 -0.908 0.000 1.161 263 A HN 0.885 nan 8.150 nan 0.000 0.497 264 M N -0.637 118.813 119.600 -0.250 0.000 2.302 264 M HA -0.159 4.321 4.480 0.000 0.000 0.200 264 M C -0.399 175.977 176.300 0.128 0.000 0.366 264 M CA 0.326 55.580 55.300 -0.077 0.000 0.440 264 M CB -2.172 30.358 32.600 -0.117 0.000 1.475 264 M HN 0.637 nan 8.290 nan 0.000 0.905 265 F N 1.267 121.275 119.950 0.096 0.000 2.484 265 F HA 0.516 5.043 4.527 0.000 0.000 0.360 265 F C 0.513 176.366 175.800 0.088 0.000 1.101 265 F CA 0.368 58.450 58.000 0.137 0.000 1.251 265 F CB 0.473 39.584 39.000 0.187 0.000 1.132 265 F HN 0.184 nan 8.300 nan 0.000 0.570 266 K N 4.090 123.965 120.400 -0.876 0.000 2.572 266 K HA 0.507 4.827 4.320 0.000 0.000 0.263 266 K C -1.813 174.360 176.600 -0.712 0.000 0.932 266 K CA -0.808 55.080 56.287 -0.665 0.000 0.838 266 K CB 2.337 34.690 32.500 -0.244 0.000 1.366 266 K HN 0.379 nan 8.250 nan 0.000 0.425 267 V N 1.878 121.527 119.914 -0.442 0.000 2.513 267 V HA 0.567 4.687 4.120 0.000 0.000 0.299 267 V C 0.632 176.821 176.094 0.159 0.000 1.035 267 V CA -0.560 61.652 62.300 -0.147 0.000 0.889 267 V CB 1.722 33.527 31.823 -0.030 0.000 0.988 267 V HN 0.915 nan 8.190 nan 0.000 0.440 268 G N 4.960 113.826 108.800 0.111 0.000 2.621 268 G HA2 0.482 4.442 3.960 0.000 0.000 0.271 268 G HA3 0.482 4.442 3.960 0.000 0.000 0.271 268 G C -2.494 172.188 174.900 -0.363 0.000 1.236 268 G CA -0.923 44.191 45.100 0.023 0.000 0.958 268 G HN 0.565 nan 8.290 nan 0.000 0.512 269 P HA 0.145 nan 4.420 nan 0.000 0.277 269 P C 0.410 177.191 177.300 -0.865 0.000 1.271 269 P CA -0.273 62.267 63.100 -0.933 0.000 0.795 269 P CB 1.732 33.189 31.700 -0.406 0.000 1.101 270 E N 0.402 120.076 120.200 -0.877 0.000 2.110 270 E HA -0.190 4.160 4.350 0.000 0.000 0.193 270 E C 2.001 178.385 176.600 -0.360 0.000 0.988 270 E CA 1.347 57.247 56.400 -0.834 0.000 0.804 270 E CB -0.463 29.074 29.700 -0.271 0.000 0.745 270 E HN 0.465 nan 8.360 nan 0.000 0.458 271 A N 1.322 123.993 122.820 -0.249 0.000 1.903 271 A HA -0.244 4.076 4.320 0.000 0.000 0.219 271 A C 1.914 179.416 177.584 -0.136 0.000 1.191 271 A CA 2.099 54.047 52.037 -0.149 0.000 0.638 271 A CB -0.487 18.447 19.000 -0.109 0.000 0.823 271 A HN 0.259 nan 8.150 nan 0.000 0.451 272 D N -1.243 119.064 120.400 -0.155 0.000 2.319 272 D HA 0.067 4.707 4.640 0.000 0.000 0.230 272 D C -0.198 176.073 176.300 -0.047 0.000 1.094 272 D CA 0.128 54.073 54.000 -0.090 0.000 0.856 272 D CB -0.116 40.641 40.800 -0.071 0.000 0.915 272 D HN 0.156 nan 8.370 nan 0.000 0.517 273 K N -0.069 120.284 120.400 -0.077 0.000 3.167 273 K HA -0.262 4.058 4.320 0.000 0.000 0.272 273 K C -0.413 176.363 176.600 0.294 0.000 1.137 273 K CA 0.352 56.729 56.287 0.150 0.000 0.800 273 K CB -3.184 29.435 32.500 0.198 0.000 1.253 273 K HN 0.536 nan 8.250 nan 0.000 0.497 274 Y N -1.362 119.043 120.300 0.175 0.000 3.037 274 Y HA -0.332 4.218 4.550 0.000 0.000 0.204 274 Y C 1.051 177.122 175.900 0.286 0.000 1.275 274 Y CA 0.923 59.106 58.100 0.140 0.000 1.066 274 Y CB -1.214 37.294 38.460 0.079 0.000 1.305 274 Y HN 0.333 nan 8.280 nan 0.000 0.499 275 R N 1.307 121.944 120.500 0.229 0.000 2.570 275 R HA 0.297 4.637 4.340 0.000 0.000 0.277 275 R C -0.108 176.196 176.300 0.006 0.000 1.039 275 R CA -0.555 55.639 56.100 0.157 0.000 1.065 275 R CB 0.405 30.730 30.300 0.042 0.000 0.964 275 R HN 0.361 nan 8.270 nan 0.000 0.428 276 L N 4.158 125.257 121.223 -0.206 0.000 2.312 276 L HA 0.470 4.810 4.340 0.000 0.000 0.281 276 L C -0.930 175.701 176.870 -0.399 0.000 1.070 276 L CA 0.363 54.851 54.840 -0.587 0.000 0.805 276 L CB 1.739 42.964 42.059 -1.392 0.000 1.174 276 L HN 0.873 nan 8.230 nan 0.000 0.434 277 T N 1.881 116.218 114.554 -0.362 0.000 2.942 277 T HA 0.675 5.025 4.350 0.000 0.000 0.327 277 T C -1.016 173.624 174.700 -0.100 0.000 1.360 277 T CA -0.587 61.353 62.100 -0.266 0.000 1.055 277 T CB 1.087 69.827 68.868 -0.214 0.000 1.261 277 T HN 0.767 nan 8.240 nan 0.000 0.485 278 Y N -0.396 119.889 120.300 -0.025 0.000 2.625 278 Y HA 0.876 5.426 4.550 0.000 0.000 0.338 278 Y C 0.835 176.791 175.900 0.094 0.000 1.123 278 Y CA -1.137 57.012 58.100 0.082 0.000 1.046 278 Y CB 0.907 39.526 38.460 0.265 0.000 1.299 278 Y HN 0.759 nan 8.280 nan 0.000 0.464 279 A N 1.124 124.076 122.820 0.221 0.000 1.861 279 A HA 0.323 4.643 4.320 0.000 0.000 0.212 279 A C -0.302 177.574 177.584 0.487 0.000 1.199 279 A CA 1.756 53.934 52.037 0.234 0.000 0.613 279 A CB -0.522 18.624 19.000 0.243 0.000 0.846 279 A HN 1.076 nan 8.150 nan 0.000 0.446 280 Y N -5.261 115.313 120.300 0.456 0.000 2.604 280 Y HA 0.568 5.118 4.550 0.000 0.000 0.331 280 Y C -0.838 175.300 175.900 0.397 0.000 1.158 280 Y CA -2.296 56.079 58.100 0.458 0.000 1.056 280 Y CB 0.156 38.759 38.460 0.238 0.000 1.330 280 Y HN 0.115 nan 8.280 nan 0.000 0.457 281 F N 3.187 123.300 119.950 0.272 0.000 2.571 281 F HA 0.504 5.031 4.527 0.000 0.000 0.384 281 F C 0.784 176.598 175.800 0.023 0.000 1.058 281 F CA -0.088 57.799 58.000 -0.189 0.000 1.200 281 F CB 1.173 40.087 39.000 -0.144 0.000 1.077 281 F HN 0.797 nan 8.300 nan 0.000 0.558 282 A N 4.811 127.306 122.820 -0.542 0.000 2.275 282 A HA 0.528 4.848 4.320 0.000 0.000 0.212 282 A C 1.041 178.228 177.584 -0.663 0.000 1.201 282 A CA 0.480 52.308 52.037 -0.348 0.000 0.843 282 A CB -1.263 17.649 19.000 -0.147 0.000 0.873 282 A HN 1.812 nan 8.150 nan 0.000 0.492 283 G N -2.512 105.278 108.800 -1.682 0.000 2.663 283 G HA2 0.502 4.462 3.960 0.000 0.000 0.686 283 G HA3 0.502 4.462 3.960 0.000 0.000 0.686 283 G C 0.014 174.573 174.900 -0.569 0.000 1.246 283 G CA -0.464 43.878 45.100 -1.263 0.000 0.795 283 G HN 2.221 nan 8.290 nan 0.000 0.627 284 G N 0.051 108.782 108.800 -0.116 0.000 2.386 284 G HA2 0.611 4.571 3.960 0.000 0.000 0.302 284 G HA3 0.611 4.571 3.960 0.000 0.000 0.302 284 G C 0.236 175.222 174.900 0.143 0.000 1.629 284 G CA 0.669 45.784 45.100 0.026 0.000 0.917 284 G HN 1.590 nan 8.290 nan 0.000 0.676 285 D N -0.015 120.422 120.400 0.062 0.000 2.403 285 D HA 0.026 4.666 4.640 0.000 0.000 0.227 285 D C 1.713 178.063 176.300 0.082 0.000 0.995 285 D CA 0.954 55.019 54.000 0.107 0.000 0.928 285 D CB 0.166 41.020 40.800 0.091 0.000 0.887 285 D HN 0.646 nan 8.370 nan 0.000 0.529 286 A N 0.312 123.141 122.820 0.016 0.000 2.044 286 A HA 0.491 4.811 4.320 0.000 0.000 0.213 286 A C 1.356 179.159 177.584 0.364 0.000 1.169 286 A CA 0.767 52.777 52.037 -0.045 0.000 0.724 286 A CB -0.220 18.652 19.000 -0.214 0.000 0.840 286 A HN 0.605 nan 8.150 nan 0.000 0.463 287 G N -0.390 108.628 108.800 0.363 0.000 2.705 287 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 287 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 287 G C -0.737 174.065 174.900 -0.164 0.000 1.285 287 G CA -0.065 45.149 45.100 0.190 0.000 0.800 287 G HN 0.374 nan 8.290 nan 0.000 0.611 288 D N 1.383 121.277 120.400 -0.842 0.000 2.483 288 D HA 0.475 5.115 4.640 0.000 0.000 0.220 288 D C 1.380 177.425 176.300 -0.424 0.000 1.173 288 D CA 0.479 53.852 54.000 -1.045 0.000 0.964 288 D CB 0.513 40.385 40.800 -1.547 0.000 1.046 288 D HN 0.848 nan 8.370 nan 0.000 0.517 289 A N 3.531 125.981 122.820 -0.616 0.000 2.119 289 A HA -0.065 4.255 4.320 0.000 0.000 0.216 289 A C 1.363 178.845 177.584 -0.170 0.000 1.152 289 A CA 0.252 51.875 52.037 -0.691 0.000 0.708 289 A CB -0.375 17.639 19.000 -1.644 0.000 0.805 289 A HN 0.490 nan 8.150 nan 0.000 0.460 290 F N 0.073 119.959 119.950 -0.108 0.000 2.771 290 F HA 0.023 4.550 4.527 0.000 0.000 0.299 290 F C 1.229 177.177 175.800 0.246 0.000 1.177 290 F CA 0.649 58.764 58.000 0.192 0.000 1.450 290 F CB -0.511 38.558 39.000 0.116 0.000 1.114 290 F HN 0.325 nan 8.300 nan 0.000 0.587 291 D N -0.231 120.350 120.400 0.302 0.000 2.491 291 D HA 0.359 4.999 4.640 0.000 0.000 0.228 291 D C 0.825 177.175 176.300 0.084 0.000 1.183 291 D CA 0.578 54.701 54.000 0.204 0.000 0.827 291 D CB -0.124 40.772 40.800 0.161 0.000 0.989 291 D HN 0.221 nan 8.370 nan 0.000 0.494 292 G N 0.381 109.211 108.800 0.049 0.000 2.846 292 G HA2 -0.174 3.786 3.960 0.000 0.000 0.660 292 G HA3 -0.174 3.786 3.960 0.000 0.000 0.660 292 G C -0.747 174.155 174.900 0.004 0.000 1.464 292 G CA -0.344 44.736 45.100 -0.032 0.000 0.891 292 G HN 0.313 nan 8.290 nan 0.000 0.552 293 F N 0.247 120.008 119.950 -0.315 0.000 2.588 293 F HA 0.492 5.019 4.527 0.000 0.000 0.314 293 F C -0.390 175.182 175.800 -0.379 0.000 1.134 293 F CA -0.976 56.798 58.000 -0.376 0.000 0.961 293 F CB 1.861 40.537 39.000 -0.540 0.000 1.239 293 F HN 0.379 nan 8.300 nan 0.000 0.448 294 D N 6.683 126.646 120.400 -0.729 0.000 2.662 294 D HA 0.019 4.660 4.640 0.000 0.000 0.228 294 D C 1.381 177.557 176.300 -0.206 0.000 1.090 294 D CA 0.692 54.438 54.000 -0.423 0.000 1.118 294 D CB -0.526 40.034 40.800 -0.399 0.000 1.129 294 D HN 0.556 nan 8.370 nan 0.000 0.472 295 F N 0.514 120.497 119.950 0.056 0.000 2.307 295 F HA -0.172 4.355 4.527 0.000 0.000 0.301 295 F C 2.351 178.194 175.800 0.071 0.000 1.076 295 F CA 0.426 58.527 58.000 0.168 0.000 1.383 295 F CB 0.244 39.344 39.000 0.166 0.000 1.055 295 F HN 0.452 nan 8.300 nan 0.000 0.526 296 G N 0.316 109.242 108.800 0.211 0.000 2.267 296 G HA2 -0.379 3.581 3.960 0.000 0.000 0.257 296 G HA3 -0.379 3.581 3.960 0.000 0.000 0.257 296 G C 0.483 175.460 174.900 0.128 0.000 0.998 296 G CA 0.549 45.727 45.100 0.129 0.000 0.620 296 G HN 0.392 nan 8.290 nan 0.000 0.529 297 D N 1.080 121.578 120.400 0.163 0.000 2.390 297 D HA 0.382 5.022 4.640 0.000 0.000 0.235 297 D C 0.487 176.859 176.300 0.120 0.000 1.040 297 D CA 1.434 55.509 54.000 0.125 0.000 0.923 297 D CB 0.211 41.083 40.800 0.120 0.000 0.886 297 D HN 0.492 nan 8.370 nan 0.000 0.532 298 D N -2.644 117.833 120.400 0.127 0.000 2.555 298 D HA -0.006 4.634 4.640 0.000 0.000 0.209 298 D C -2.393 173.981 176.300 0.124 0.000 1.043 298 D CA -1.021 53.051 54.000 0.121 0.000 0.836 298 D CB 0.842 41.724 40.800 0.138 0.000 3.236 298 D HN -0.292 nan 8.370 nan 0.000 0.467 299 P HA -0.055 nan 4.420 nan 0.000 0.226 299 P C 0.825 178.188 177.300 0.104 0.000 1.146 299 P CA 1.181 64.329 63.100 0.080 0.000 0.773 299 P CB 0.226 31.962 31.700 0.060 0.000 0.772 300 S N -3.314 112.493 115.700 0.177 0.000 2.539 300 S HA 0.068 4.538 4.470 0.000 0.000 0.221 300 S C 1.431 176.216 174.600 0.309 0.000 0.987 300 S CA -0.304 58.050 58.200 0.255 0.000 0.929 300 S CB -0.515 62.925 63.200 0.400 0.000 0.832 300 S HN -0.010 nan 8.310 nan 0.000 0.492 301 D N 2.925 123.466 120.400 0.235 0.000 2.154 301 D HA -0.215 4.425 4.640 0.000 0.000 0.190 301 D C 1.772 178.129 176.300 0.095 0.000 1.003 301 D CA 1.822 55.942 54.000 0.200 0.000 0.849 301 D CB -0.194 40.709 40.800 0.172 0.000 0.942 301 D HN 0.428 nan 8.370 nan 0.000 0.446 302 K N 0.688 121.107 120.400 0.032 0.000 2.015 302 K HA -0.215 4.105 4.320 0.000 0.000 0.216 302 K C 2.069 178.666 176.600 -0.005 0.000 1.052 302 K CA 1.320 57.595 56.287 -0.020 0.000 0.937 302 K CB -1.146 31.342 32.500 -0.019 0.000 0.719 302 K HN 0.165 nan 8.250 nan 0.000 0.446 303 F N 0.075 119.961 119.950 -0.107 0.000 2.126 303 F HA -0.101 4.427 4.527 0.000 0.000 0.299 303 F C 1.566 177.213 175.800 -0.255 0.000 1.096 303 F CA 1.487 59.354 58.000 -0.221 0.000 1.255 303 F CB -0.506 38.274 39.000 -0.366 0.000 0.997 303 F HN 0.067 nan 8.300 nan 0.000 0.479 304 F N 0.386 120.084 119.950 -0.420 0.000 2.802 304 F HA 0.057 4.584 4.527 0.000 0.000 0.300 304 F C 2.136 177.744 175.800 -0.321 0.000 1.168 304 F CA 1.135 58.848 58.000 -0.479 0.000 1.433 304 F CB -0.813 38.098 39.000 -0.149 0.000 1.115 304 F HN 0.159 nan 8.300 nan 0.000 0.582 305 T N -4.016 110.451 114.554 -0.145 0.000 3.091 305 T HA 0.182 4.532 4.350 0.000 0.000 0.277 305 T C 0.683 175.166 174.700 -0.361 0.000 0.996 305 T CA 0.034 62.020 62.100 -0.189 0.000 0.897 305 T CB -0.622 68.169 68.868 -0.127 0.000 1.109 305 T HN 0.050 nan 8.240 nan 0.000 0.534 306 S N 0.598 116.104 115.700 -0.324 0.000 2.593 306 S HA 0.343 4.813 4.470 0.000 0.000 0.269 306 S C 0.332 174.693 174.600 -0.398 0.000 1.334 306 S CA -0.279 57.782 58.200 -0.233 0.000 1.015 306 S CB 0.720 63.850 63.200 -0.117 0.000 0.912 306 S HN 0.512 nan 8.310 nan 0.000 0.541 307 H N -0.741 118.376 119.070 0.079 0.000 3.205 307 H HA 0.352 4.908 4.556 0.000 0.000 0.252 307 H C 0.323 175.553 175.328 -0.163 0.000 1.015 307 H CA -0.259 55.772 56.048 -0.028 0.000 1.192 307 H CB 0.146 29.861 29.762 -0.078 0.000 1.474 307 H HN 0.552 nan 8.280 nan 0.000 0.484 308 N N 1.134 119.843 118.700 0.015 0.000 2.454 308 N HA 0.023 4.763 4.740 0.000 0.000 0.260 308 N C 1.116 176.512 175.510 -0.190 0.000 1.218 308 N CA 1.547 54.478 53.050 -0.198 0.000 0.904 308 N CB 0.652 38.847 38.487 -0.486 0.000 1.065 308 N HN 0.724 nan 8.380 nan 0.000 0.462 309 G N 2.473 111.143 108.800 -0.216 0.000 2.175 309 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 309 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 309 G C 0.253 175.117 174.900 -0.059 0.000 0.982 309 G CA 0.080 45.102 45.100 -0.131 0.000 0.641 309 G HN 0.508 nan 8.290 nan 0.000 0.527 310 M N 0.471 120.047 119.600 -0.040 0.000 2.291 310 M HA 0.439 4.919 4.480 0.000 0.000 0.324 310 M C 0.839 177.257 176.300 0.197 0.000 1.148 310 M CA -0.140 55.206 55.300 0.077 0.000 1.104 310 M CB 0.778 33.463 32.600 0.142 0.000 1.483 310 M HN 0.317 nan 8.290 nan 0.000 0.467 311 Q N -0.007 119.942 119.800 0.249 0.000 2.180 311 Q HA 0.466 4.806 4.340 0.000 0.000 0.241 311 Q C -1.180 175.092 176.000 0.454 0.000 0.970 311 Q CA -0.621 55.397 55.803 0.358 0.000 0.919 311 Q CB 1.307 30.180 28.738 0.224 0.000 1.222 311 Q HN 0.445 nan 8.270 nan 0.000 0.482 312 F N 0.618 120.753 119.950 0.309 0.000 2.412 312 F HA 0.229 4.756 4.527 0.000 0.000 0.348 312 F C -0.345 175.565 175.800 0.183 0.000 1.102 312 F CA 0.209 58.216 58.000 0.010 0.000 1.196 312 F CB 1.022 39.941 39.000 -0.135 0.000 1.144 312 F HN 0.293 nan 8.300 nan 0.000 0.541 313 S N 2.107 117.567 115.700 -0.400 0.000 2.526 313 S HA 0.707 5.177 4.470 0.000 0.000 0.293 313 S C -0.669 173.796 174.600 -0.225 0.000 1.092 313 S CA -0.757 57.370 58.200 -0.123 0.000 0.980 313 S CB 1.851 64.985 63.200 -0.109 0.000 1.048 313 S HN 0.738 nan 8.310 nan 0.000 0.483 314 T N -0.650 113.914 114.554 0.018 0.000 2.916 314 T HA 0.403 4.753 4.350 0.000 0.000 0.305 314 T C 1.076 175.741 174.700 -0.058 0.000 1.119 314 T CA -1.090 61.008 62.100 -0.004 0.000 1.008 314 T CB 0.861 69.799 68.868 0.117 0.000 1.129 314 T HN 0.864 nan 8.240 nan 0.000 0.480 315 W N 2.890 124.227 121.300 0.061 0.000 2.303 315 W HA -0.165 4.495 4.660 0.000 0.000 0.287 315 W C -0.019 176.536 176.519 0.058 0.000 1.213 315 W CA 1.847 59.220 57.345 0.046 0.000 1.203 315 W CB -0.785 28.701 29.460 0.044 0.000 1.136 315 W HN 0.777 nan 8.180 nan 0.000 0.547 316 D N -0.165 119.581 120.400 -1.091 0.000 2.643 316 D HA 0.117 4.757 4.640 0.000 0.000 0.244 316 D C -0.789 175.242 176.300 -0.448 0.000 1.257 316 D CA -0.354 53.053 54.000 -0.987 0.000 0.831 316 D CB -1.053 38.731 40.800 -1.694 0.000 1.043 316 D HN 0.246 nan 8.370 nan 0.000 0.488 317 N N 0.610 119.149 118.700 -0.269 0.000 3.354 317 N HA -0.000 4.740 4.740 0.000 0.000 0.196 317 N C -2.026 173.412 175.510 -0.120 0.000 1.486 317 N CA -0.272 52.635 53.050 -0.240 0.000 0.768 317 N CB 0.663 38.961 38.487 -0.315 0.000 1.625 317 N HN -0.045 nan 8.380 nan 0.000 0.636 318 D N 1.068 121.414 120.400 -0.091 0.000 2.325 318 D HA 0.230 4.870 4.640 0.000 0.000 0.251 318 D C -0.319 175.962 176.300 -0.032 0.000 1.196 318 D CA 0.300 54.282 54.000 -0.030 0.000 0.866 318 D CB 0.565 41.369 40.800 0.008 0.000 1.101 318 D HN 0.585 nan 8.370 nan 0.000 0.476 319 N N 2.802 121.502 118.700 -0.000 0.000 2.305 319 N HA 0.062 4.802 4.740 0.000 0.000 0.248 319 N C -0.838 174.703 175.510 0.052 0.000 1.290 319 N CA -0.569 52.491 53.050 0.017 0.000 0.873 319 N CB 0.677 39.183 38.487 0.031 0.000 1.261 319 N HN 0.443 nan 8.380 nan 0.000 0.504 320 D N 0.000 120.435 120.400 0.058 0.000 2.506 320 D HA 0.167 4.807 4.640 0.000 0.000 0.272 320 D C 0.376 176.739 176.300 0.104 0.000 1.214 320 D CA -0.360 53.689 54.000 0.081 0.000 1.067 320 D CB 0.776 41.618 40.800 0.071 0.000 1.117 320 D HN -0.263 nan 8.370 nan 0.000 0.578 321 K N -0.255 120.221 120.400 0.127 0.000 2.969 321 K HA 0.246 4.566 4.320 0.000 0.000 0.222 321 K C -0.933 175.780 176.600 0.188 0.000 1.172 321 K CA -0.461 55.918 56.287 0.153 0.000 1.192 321 K CB -0.657 31.943 32.500 0.167 0.000 1.111 321 K HN 0.407 nan 8.250 nan 0.000 0.457 322 F N 0.041 119.985 119.950 -0.010 0.000 2.611 322 F HA 0.247 4.774 4.527 0.000 0.000 0.324 322 F C 1.521 177.299 175.800 -0.037 0.000 1.061 322 F CA -0.817 57.150 58.000 -0.055 0.000 0.954 322 F CB 1.799 40.754 39.000 -0.074 0.000 1.301 322 F HN -0.141 nan 8.300 nan 0.000 0.482 323 E N 1.986 121.728 120.200 -0.765 0.000 2.017 323 E HA 0.052 4.402 4.350 0.000 0.000 0.193 323 E C 0.996 177.562 176.600 -0.058 0.000 0.997 323 E CA 1.327 57.477 56.400 -0.417 0.000 0.804 323 E CB -0.550 28.815 29.700 -0.557 0.000 0.757 323 E HN 0.859 nan 8.360 nan 0.000 0.448 324 G N -0.087 108.824 108.800 0.185 0.000 2.582 324 G HA2 0.073 4.033 3.960 0.000 0.000 0.232 324 G HA3 0.073 4.033 3.960 0.000 0.000 0.232 324 G C -0.319 174.831 174.900 0.418 0.000 1.458 324 G CA -0.383 44.972 45.100 0.426 0.000 1.062 324 G HN 0.294 nan 8.290 nan 0.000 0.566 325 N N -1.061 117.760 118.700 0.201 0.000 2.558 325 N HA 0.210 4.950 4.740 0.000 0.000 0.242 325 N C 1.034 176.472 175.510 -0.119 0.000 0.979 325 N CA -0.779 52.308 53.050 0.062 0.000 0.931 325 N CB 0.814 39.357 38.487 0.093 0.000 1.122 325 N HN 0.307 nan 8.380 nan 0.000 0.508 326 c N 2.179 120.637 118.600 -0.237 0.000 2.413 326 c HA -0.142 4.428 4.570 0.000 0.000 0.276 326 c C 2.692 176.667 174.090 -0.192 0.000 1.236 326 c CA 1.170 57.285 56.329 -0.357 0.000 1.735 326 c CB -1.196 41.120 42.510 -0.324 0.000 2.031 326 c HN 0.895 nan 8.230 nan 0.000 0.474 327 A N -0.256 122.509 122.820 -0.091 0.000 2.125 327 A HA -0.204 4.116 4.320 0.000 0.000 0.219 327 A C 2.063 179.695 177.584 0.080 0.000 1.156 327 A CA 1.859 53.886 52.037 -0.016 0.000 0.671 327 A CB -0.551 18.430 19.000 -0.032 0.000 0.794 327 A HN 0.785 nan 8.150 nan 0.000 0.459 328 E N -0.750 119.491 120.200 0.067 0.000 2.276 328 E HA -0.075 4.275 4.350 0.000 0.000 0.193 328 E C 1.946 178.553 176.600 0.012 0.000 0.983 328 E CA 0.388 56.861 56.400 0.122 0.000 0.861 328 E CB -0.063 29.742 29.700 0.174 0.000 0.817 328 E HN 0.750 nan 8.360 nan 0.000 0.485 329 Q N 0.267 119.982 119.800 -0.141 0.000 2.083 329 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 329 Q C 1.230 177.079 176.000 -0.252 0.000 0.969 329 Q CA 1.442 57.018 55.803 -0.378 0.000 0.838 329 Q CB 0.107 28.287 28.738 -0.930 0.000 0.900 329 Q HN 0.208 nan 8.270 nan 0.000 0.436 330 D N -0.578 119.741 120.400 -0.134 0.000 2.249 330 D HA 0.047 4.687 4.640 0.000 0.000 0.205 330 D C 0.509 176.886 176.300 0.127 0.000 0.962 330 D CA 1.030 55.073 54.000 0.071 0.000 0.860 330 D CB 0.196 41.112 40.800 0.193 0.000 0.955 330 D HN 0.391 nan 8.370 nan 0.000 0.505 331 G N 0.385 109.249 108.800 0.107 0.000 2.341 331 G HA2 -0.140 3.820 3.960 0.000 0.000 0.278 331 G HA3 -0.140 3.820 3.960 0.000 0.000 0.278 331 G C 0.193 175.199 174.900 0.178 0.000 1.111 331 G CA 0.509 45.681 45.100 0.121 0.000 0.982 331 G HN 0.543 nan 8.290 nan 0.000 0.502 332 S N -1.675 114.152 115.700 0.211 0.000 2.790 332 S HA 0.942 5.412 4.470 0.000 0.000 0.292 332 S C -0.093 174.571 174.600 0.106 0.000 1.197 332 S CA -0.088 58.268 58.200 0.261 0.000 0.851 332 S CB 1.907 65.287 63.200 0.299 0.000 1.217 332 S HN 1.864 nan 8.310 nan 0.000 0.526 333 G N -0.079 108.627 108.800 -0.157 0.000 2.643 333 G HA2 0.626 4.586 3.960 0.000 0.000 0.305 333 G HA3 0.626 4.586 3.960 0.000 0.000 0.305 333 G C -1.569 172.765 174.900 -0.943 0.000 1.387 333 G CA -0.619 43.876 45.100 -1.008 0.000 0.982 333 G HN 0.730 nan 8.290 nan 0.000 0.501 334 W N 2.686 122.956 121.300 -1.716 0.000 2.929 334 W HA 0.266 4.926 4.660 -0.000 0.000 0.363 334 W C -1.390 174.427 176.519 -1.169 0.000 1.168 334 W CA -1.144 55.415 57.345 -1.311 0.000 1.163 334 W CB 0.945 30.217 29.460 -0.313 0.000 1.455 334 W HN 0.473 nan 8.180 nan 0.000 0.568 335 W N 4.990 125.867 121.300 -0.705 0.000 1.664 335 W HA 0.195 4.855 4.660 0.000 0.000 0.428 335 W C 0.142 176.712 176.519 0.086 0.000 0.726 335 W CA -0.220 56.953 57.345 -0.288 0.000 1.774 335 W CB -0.382 28.893 29.460 -0.308 0.000 1.801 335 W HN -0.132 nan 8.180 nan 0.000 0.243 336 M N 1.232 120.964 119.600 0.219 0.000 2.243 336 M HA 0.001 4.481 4.480 0.000 0.000 0.341 336 M C 0.992 177.395 176.300 0.171 0.000 1.130 336 M CA 0.484 55.930 55.300 0.244 0.000 1.162 336 M CB 0.685 33.314 32.600 0.049 0.000 1.497 336 M HN 0.211 nan 8.290 nan 0.000 0.456 337 N N 1.964 120.735 118.700 0.118 0.000 2.690 337 N HA 0.231 4.971 4.740 0.000 0.000 0.187 337 N C -0.605 174.938 175.510 0.055 0.000 1.295 337 N CA 0.369 53.439 53.050 0.034 0.000 1.100 337 N CB 0.765 39.189 38.487 -0.105 0.000 1.336 337 N HN 0.634 nan 8.380 nan 0.000 0.458 338 K N 0.242 120.664 120.400 0.036 0.000 3.333 338 K HA 0.371 4.691 4.320 0.000 0.000 0.173 338 K C -0.842 175.755 176.600 -0.005 0.000 1.138 338 K CA -0.237 56.094 56.287 0.074 0.000 0.771 338 K CB -0.416 32.179 32.500 0.158 0.000 0.982 338 K HN 0.337 nan 8.250 nan 0.000 0.572 339 c N 0.353 118.844 118.600 -0.181 0.000 2.735 339 c HA 0.343 4.914 4.570 0.000 0.000 0.444 339 c C -0.079 173.925 174.090 -0.144 0.000 1.331 339 c CA 0.072 56.217 56.329 -0.306 0.000 2.225 339 c CB -0.226 41.897 42.510 -0.645 0.000 2.917 339 c HN 0.897 nan 8.230 nan 0.000 0.567 340 H N -2.743 116.403 119.070 0.127 0.000 2.987 340 H HA 0.662 5.218 4.556 0.000 0.000 0.316 340 H C -0.319 175.187 175.328 0.297 0.000 1.380 340 H CA -0.186 56.042 56.048 0.301 0.000 1.160 340 H CB 0.596 30.519 29.762 0.268 0.000 1.865 340 H HN -0.114 nan 8.280 nan 0.000 0.521 341 A N 0.538 123.764 122.820 0.677 0.000 2.048 341 A HA 0.590 4.910 4.320 0.000 0.000 0.197 341 A C 0.892 178.576 177.584 0.167 0.000 1.486 341 A CA 0.506 52.697 52.037 0.257 0.000 1.029 341 A CB 0.098 19.129 19.000 0.051 0.000 1.101 341 A HN 1.130 nan 8.150 nan 0.000 0.470 342 G N -0.309 108.684 108.800 0.322 0.000 2.866 342 G HA2 0.499 4.459 3.960 0.000 0.000 0.291 342 G HA3 0.499 4.459 3.960 0.000 0.000 0.291 342 G C -1.232 173.793 174.900 0.208 0.000 1.476 342 G CA -0.113 45.090 45.100 0.171 0.000 1.048 342 G HN 0.375 nan 8.290 nan 0.000 0.542 343 H N 4.261 123.175 119.070 -0.259 0.000 2.736 343 H HA 0.254 4.810 4.556 0.000 0.000 0.271 343 H C 0.411 175.237 175.328 -0.836 0.000 1.184 343 H CA -0.766 54.710 56.048 -0.953 0.000 1.378 343 H CB 0.922 30.146 29.762 -0.897 0.000 1.428 343 H HN 0.354 nan 8.280 nan 0.000 0.500 344 L N 2.837 123.400 121.223 -1.101 0.000 2.591 344 L HA 0.056 4.396 4.340 0.000 0.000 0.228 344 L C 0.464 177.035 176.870 -0.499 0.000 1.133 344 L CA 0.246 54.770 54.840 -0.526 0.000 0.880 344 L CB -0.099 41.936 42.059 -0.039 0.000 1.033 344 L HN 0.496 nan 8.230 nan 0.000 0.450 345 N N 0.313 118.600 118.700 -0.688 0.000 2.275 345 N HA 0.139 4.879 4.740 0.000 0.000 0.236 345 N C 0.830 176.042 175.510 -0.497 0.000 1.154 345 N CA 0.042 52.883 53.050 -0.349 0.000 0.866 345 N CB 0.743 39.379 38.487 0.248 0.000 1.093 345 N HN 0.149 nan 8.380 nan 0.000 0.515 346 G N -0.440 107.810 108.800 -0.916 0.000 2.514 346 G HA2 0.261 4.221 3.960 0.000 0.000 0.245 346 G HA3 0.261 4.221 3.960 0.000 0.000 0.245 346 G C -0.158 174.580 174.900 -0.270 0.000 1.488 346 G CA -0.253 44.443 45.100 -0.674 0.000 1.063 346 G HN 0.014 nan 8.290 nan 0.000 0.557 347 V N -0.288 119.514 119.914 -0.186 0.000 2.607 347 V HA 0.175 4.295 4.120 0.000 0.000 0.289 347 V C -0.603 175.330 176.094 -0.267 0.000 1.053 347 V CA -0.429 61.731 62.300 -0.233 0.000 0.996 347 V CB 1.340 32.915 31.823 -0.412 0.000 0.995 347 V HN 0.463 nan 8.190 nan 0.000 0.476 348 Y N 4.919 125.020 120.300 -0.333 0.000 2.556 348 Y HA 0.371 4.921 4.550 0.000 0.000 0.352 348 Y C -0.390 175.341 175.900 -0.282 0.000 1.006 348 Y CA -0.349 57.627 58.100 -0.207 0.000 1.277 348 Y CB -0.068 38.332 38.460 -0.100 0.000 1.136 348 Y HN 0.551 nan 8.280 nan 0.000 0.523 349 Y N 3.651 123.771 120.300 -0.299 0.000 2.308 349 Y HA 0.236 4.786 4.550 0.000 0.000 0.329 349 Y C 0.470 176.169 175.900 -0.335 0.000 1.111 349 Y CA -0.433 57.500 58.100 -0.278 0.000 1.179 349 Y CB 0.927 39.166 38.460 -0.369 0.000 1.201 349 Y HN 0.491 nan 8.280 nan 0.000 0.483 350 Q N 0.988 120.688 119.800 -0.166 0.000 2.340 350 Q HA 0.402 4.742 4.340 0.000 0.000 0.249 350 Q C 1.086 176.510 176.000 -0.961 0.000 0.957 350 Q CA 1.081 56.607 55.803 -0.461 0.000 0.882 350 Q CB 0.990 29.633 28.738 -0.157 0.000 1.235 350 Q HN 0.903 nan 8.270 nan 0.000 0.439 351 G N 1.656 109.269 108.800 -1.978 0.000 2.353 351 G HA2 -0.347 3.613 3.960 0.000 0.000 0.258 351 G HA3 -0.347 3.613 3.960 0.000 0.000 0.258 351 G C 0.883 174.761 174.900 -1.703 0.000 1.013 351 G CA 0.752 44.961 45.100 -1.485 0.000 0.622 351 G HN 1.800 nan 8.290 nan 0.000 0.535 352 G N -2.111 105.800 108.800 -1.482 0.000 2.299 352 G HA2 -0.111 3.849 3.960 0.000 0.000 0.237 352 G HA3 -0.111 3.849 3.960 0.000 0.000 0.237 352 G C 0.487 175.238 174.900 -0.249 0.000 1.027 352 G CA 1.076 45.666 45.100 -0.850 0.000 0.619 352 G HN 1.734 nan 8.290 nan 0.000 0.513 353 T N 1.318 115.815 114.554 -0.094 0.000 2.889 353 T HA 0.638 4.988 4.350 0.000 0.000 0.291 353 T C -0.346 174.388 174.700 0.057 0.000 0.995 353 T CA 0.822 62.958 62.100 0.059 0.000 1.092 353 T CB 1.121 69.997 68.868 0.013 0.000 0.954 353 T HN 1.233 nan 8.240 nan 0.000 0.506 354 Y N -0.468 119.724 120.300 -0.180 0.000 2.774 354 Y HA 0.657 5.207 4.550 0.000 0.000 0.346 354 Y C -0.486 175.228 175.900 -0.309 0.000 1.222 354 Y CA -1.153 56.763 58.100 -0.307 0.000 1.088 354 Y CB 0.521 38.561 38.460 -0.700 0.000 1.354 354 Y HN 0.732 nan 8.280 nan 0.000 0.455 355 S N 0.101 115.533 115.700 -0.447 0.000 3.121 355 S HA 0.443 4.913 4.470 0.000 0.000 0.324 355 S C -0.084 174.309 174.600 -0.345 0.000 1.192 355 S CA -0.606 57.094 58.200 -0.834 0.000 0.937 355 S CB 1.237 63.933 63.200 -0.841 0.000 1.336 355 S HN 0.743 nan 8.310 nan 0.000 0.664 356 K N 0.665 120.827 120.400 -0.396 0.000 2.211 356 K HA 0.151 4.471 4.320 0.000 0.000 0.203 356 K C 1.848 178.401 176.600 -0.079 0.000 1.050 356 K CA 1.174 57.398 56.287 -0.105 0.000 0.945 356 K CB -0.498 31.930 32.500 -0.122 0.000 0.732 356 K HN 0.600 nan 8.250 nan 0.000 0.451 357 A N 0.835 123.579 122.820 -0.127 0.000 2.235 357 A HA 0.026 4.346 4.320 0.000 0.000 0.208 357 A C 1.754 179.325 177.584 -0.020 0.000 1.172 357 A CA 0.670 52.661 52.037 -0.077 0.000 0.786 357 A CB -0.174 18.767 19.000 -0.098 0.000 0.804 357 A HN 0.101 nan 8.150 nan 0.000 0.479 358 S N -0.371 115.342 115.700 0.023 0.000 2.425 358 S HA 0.015 4.485 4.470 0.000 0.000 0.225 358 S C 1.050 175.731 174.600 0.135 0.000 1.024 358 S CA 1.068 59.335 58.200 0.113 0.000 0.951 358 S CB -0.010 63.290 63.200 0.167 0.000 0.796 358 S HN 0.795 nan 8.310 nan 0.000 0.498 359 T N -0.310 114.303 114.554 0.099 0.000 2.841 359 T HA 0.457 4.807 4.350 0.000 0.000 0.283 359 T C -2.841 171.829 174.700 -0.049 0.000 1.000 359 T CA -2.075 60.059 62.100 0.057 0.000 0.977 359 T CB 1.789 70.713 68.868 0.094 0.000 0.979 359 T HN -0.244 nan 8.240 nan 0.000 0.446 360 P HA 0.072 nan 4.420 nan 0.000 0.236 360 P C 0.141 177.338 177.300 -0.172 0.000 1.172 360 P CA 0.613 63.660 63.100 -0.088 0.000 0.759 360 P CB -0.098 31.570 31.700 -0.053 0.000 0.843 361 N N -2.675 115.821 118.700 -0.340 0.000 2.143 361 N HA 0.226 4.966 4.740 0.000 0.000 0.222 361 N C 0.927 176.155 175.510 -0.469 0.000 1.264 361 N CA 0.463 53.191 53.050 -0.537 0.000 0.897 361 N CB 0.219 38.045 38.487 -1.102 0.000 1.092 361 N HN -0.064 nan 8.380 nan 0.000 0.516 362 G N 0.663 109.311 108.800 -0.253 0.000 2.198 362 G HA2 -0.345 3.615 3.960 0.000 0.000 0.260 362 G HA3 -0.345 3.615 3.960 0.000 0.000 0.260 362 G C -0.331 174.655 174.900 0.143 0.000 1.025 362 G CA -0.100 44.983 45.100 -0.028 0.000 0.769 362 G HN 0.444 nan 8.290 nan 0.000 0.507 363 Y N 0.625 121.031 120.300 0.176 0.000 2.480 363 Y HA 0.220 4.770 4.550 0.000 0.000 0.338 363 Y C 1.518 177.587 175.900 0.281 0.000 1.220 363 Y CA -0.154 58.056 58.100 0.183 0.000 1.430 363 Y CB 0.610 39.164 38.460 0.157 0.000 1.311 363 Y HN 0.325 nan 8.280 nan 0.000 0.575 364 D N 1.337 121.983 120.400 0.410 0.000 2.561 364 D HA -0.013 4.627 4.640 0.000 0.000 0.232 364 D C -0.195 176.339 176.300 0.390 0.000 1.198 364 D CA -0.325 53.871 54.000 0.327 0.000 0.826 364 D CB -0.903 39.857 40.800 -0.067 0.000 0.992 364 D HN 0.735 nan 8.370 nan 0.000 0.490 365 N N -0.145 118.803 118.700 0.414 0.000 2.260 365 N HA 0.256 4.997 4.740 0.000 0.000 0.230 365 N C 0.649 176.273 175.510 0.191 0.000 1.323 365 N CA -0.126 53.119 53.050 0.324 0.000 0.897 365 N CB 0.570 39.240 38.487 0.304 0.000 1.146 365 N HN 0.199 nan 8.380 nan 0.000 0.460 366 G N -1.000 107.820 108.800 0.034 0.000 2.539 366 G HA2 -0.065 3.895 3.960 0.000 0.000 0.686 366 G HA3 -0.065 3.895 3.960 0.000 0.000 0.686 366 G C -0.518 174.271 174.900 -0.185 0.000 1.258 366 G CA -0.727 44.339 45.100 -0.056 0.000 0.846 366 G HN 0.664 nan 8.290 nan 0.000 0.647 367 I N 1.959 122.415 120.570 -0.190 0.000 2.624 367 I HA 0.194 4.364 4.170 0.000 0.000 0.307 367 I C 1.327 177.411 176.117 -0.055 0.000 1.191 367 I CA 0.252 61.424 61.300 -0.212 0.000 1.708 367 I CB -1.048 36.839 38.000 -0.188 0.000 1.521 367 I HN 0.502 nan 8.210 nan 0.000 0.805 368 I N 1.921 122.474 120.570 -0.028 0.000 2.863 368 I HA 0.589 4.759 4.170 0.000 0.000 0.311 368 I C -0.687 175.583 176.117 0.254 0.000 1.026 368 I CA -0.696 60.678 61.300 0.122 0.000 1.077 368 I CB 2.790 40.845 38.000 0.092 0.000 1.262 368 I HN 0.615 nan 8.210 nan 0.000 0.461 369 W N 3.694 125.024 121.300 0.050 0.000 1.265 369 W HA 0.329 4.989 4.660 0.000 0.000 0.323 369 W C 0.451 176.986 176.519 0.028 0.000 0.970 369 W CA -0.022 57.352 57.345 0.048 0.000 1.099 369 W CB 0.940 30.429 29.460 0.047 0.000 1.167 369 W HN 0.955 nan 8.180 nan 0.000 0.407 370 A N 1.394 124.168 122.820 -0.076 0.000 1.997 370 A HA -0.406 3.914 4.320 0.000 0.000 0.226 370 A C 1.950 179.233 177.584 -0.501 0.000 1.327 370 A CA 3.480 55.280 52.037 -0.395 0.000 0.693 370 A CB -1.271 17.241 19.000 -0.813 0.000 0.832 370 A HN 0.817 nan 8.150 nan 0.000 0.497 371 T N -6.527 107.813 114.554 -0.357 0.000 3.228 371 T HA -0.020 4.330 4.350 0.000 0.000 0.261 371 T C 0.892 175.779 174.700 0.313 0.000 1.171 371 T CA 1.367 63.468 62.100 0.001 0.000 1.056 371 T CB -0.235 68.653 68.868 0.033 0.000 0.938 371 T HN 0.693 nan 8.240 nan 0.000 0.539 372 W N 0.539 121.910 121.300 0.118 0.000 4.359 372 W HA 0.449 5.109 4.660 0.000 0.000 0.200 372 W C -0.317 176.268 176.519 0.111 0.000 1.068 372 W CA -0.216 57.227 57.345 0.164 0.000 1.787 372 W CB 0.923 30.531 29.460 0.246 0.000 0.717 372 W HN -0.179 nan 8.180 nan 0.000 0.930 373 K N 0.427 120.944 120.400 0.195 0.000 2.395 373 K HA 0.315 4.635 4.320 0.000 0.000 0.247 373 K C -0.200 176.435 176.600 0.057 0.000 0.973 373 K CA -0.605 55.705 56.287 0.038 0.000 0.828 373 K CB 1.283 33.915 32.500 0.219 0.000 1.272 373 K HN -0.226 nan 8.250 nan 0.000 0.439 374 T N 0.105 114.672 114.554 0.022 0.000 2.791 374 T HA -0.015 4.335 4.350 0.000 0.000 0.323 374 T C 1.418 176.101 174.700 -0.029 0.000 1.082 374 T CA 0.267 62.370 62.100 0.004 0.000 1.084 374 T CB 0.418 69.309 68.868 0.037 0.000 0.992 374 T HN 0.654 nan 8.240 nan 0.000 0.547 375 R N 1.375 121.730 120.500 -0.242 0.000 2.293 375 R HA -0.008 4.332 4.340 0.000 0.000 0.219 375 R C 0.967 176.983 176.300 -0.473 0.000 1.091 375 R CA 1.027 56.867 56.100 -0.433 0.000 1.004 375 R CB -0.015 29.708 30.300 -0.963 0.000 0.865 375 R HN 0.626 nan 8.270 nan 0.000 0.469 376 W N 0.042 121.210 121.300 -0.220 0.000 2.926 376 W HA 0.250 4.910 4.660 0.000 0.000 0.419 376 W C -0.793 175.493 176.519 -0.387 0.000 0.993 376 W CA -1.088 55.869 57.345 -0.647 0.000 2.025 376 W CB 0.008 29.071 29.460 -0.663 0.000 1.152 376 W HN -0.023 nan 8.180 nan 0.000 0.659 377 Y N 0.976 121.319 120.300 0.072 0.000 2.331 377 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 377 Y C -0.107 175.983 175.900 0.316 0.000 0.960 377 Y CA -0.964 57.243 58.100 0.177 0.000 1.130 377 Y CB 1.389 39.908 38.460 0.098 0.000 1.164 377 Y HN -0.272 nan 8.280 nan 0.000 0.458 378 S N 7.381 123.058 115.700 -0.039 0.000 2.457 378 S HA 0.501 4.971 4.470 0.000 0.000 0.289 378 S C -0.200 174.292 174.600 -0.180 0.000 1.163 378 S CA -0.967 57.208 58.200 -0.042 0.000 1.078 378 S CB 0.010 63.215 63.200 0.008 0.000 0.987 378 S HN 0.637 nan 8.310 nan 0.000 0.482 379 M N 4.244 123.787 119.600 -0.096 0.000 2.252 379 M HA 0.119 4.599 4.480 0.000 0.000 0.321 379 M C 1.379 177.529 176.300 -0.251 0.000 1.070 379 M CA 0.484 55.725 55.300 -0.098 0.000 1.143 379 M CB -0.173 32.389 32.600 -0.064 0.000 1.498 379 M HN 0.791 nan 8.290 nan 0.000 0.445 380 K N 1.435 121.497 120.400 -0.564 0.000 2.099 380 K HA 0.074 4.394 4.320 0.000 0.000 0.203 380 K C 0.077 176.437 176.600 -0.401 0.000 1.047 380 K CA 0.984 56.623 56.287 -1.081 0.000 0.963 380 K CB 0.579 32.022 32.500 -1.762 0.000 0.759 380 K HN 0.530 nan 8.250 nan 0.000 0.451 381 K N 0.150 120.372 120.400 -0.298 0.000 2.328 381 K HA 0.290 4.610 4.320 0.000 0.000 0.246 381 K C -1.269 175.222 176.600 -0.182 0.000 0.955 381 K CA -0.659 55.519 56.287 -0.182 0.000 0.817 381 K CB 2.265 34.647 32.500 -0.196 0.000 1.208 381 K HN -0.102 nan 8.250 nan 0.000 0.432 382 T N 0.192 114.635 114.554 -0.185 0.000 2.932 382 T HA 0.391 4.741 4.350 0.000 0.000 0.318 382 T C -1.911 172.636 174.700 -0.256 0.000 1.265 382 T CA -0.463 61.501 62.100 -0.226 0.000 1.036 382 T CB 1.661 70.409 68.868 -0.200 0.000 1.209 382 T HN 0.651 nan 8.240 nan 0.000 0.484 383 T N 3.868 118.243 114.554 -0.298 0.000 3.395 383 T HA 0.581 4.931 4.350 0.000 0.000 0.330 383 T C -1.361 173.105 174.700 -0.389 0.000 1.076 383 T CA -0.624 61.275 62.100 -0.335 0.000 1.070 383 T CB 0.620 69.309 68.868 -0.300 0.000 1.119 383 T HN 0.545 nan 8.240 nan 0.000 0.462 384 M N 5.270 124.569 119.600 -0.501 0.000 2.167 384 M HA 0.543 5.023 4.480 0.000 0.000 0.333 384 M C -0.351 175.495 176.300 -0.756 0.000 1.030 384 M CA -0.714 54.180 55.300 -0.676 0.000 0.963 384 M CB 1.869 33.893 32.600 -0.961 0.000 1.589 384 M HN 0.648 nan 8.290 nan 0.000 0.431 385 K N 3.788 123.952 120.400 -0.392 0.000 2.482 385 K HA 0.913 5.234 4.320 0.000 0.000 0.257 385 K C -1.173 175.584 176.600 0.262 0.000 0.969 385 K CA -0.988 55.270 56.287 -0.048 0.000 0.842 385 K CB 2.502 34.998 32.500 -0.006 0.000 1.359 385 K HN 0.796 nan 8.250 nan 0.000 0.441 386 I N -1.278 119.545 120.570 0.422 0.000 3.042 386 I HA 0.767 4.937 4.170 0.000 0.000 0.310 386 I C -1.059 175.257 176.117 0.332 0.000 1.117 386 I CA -1.299 60.241 61.300 0.400 0.000 1.003 386 I CB 2.158 40.367 38.000 0.347 0.000 1.228 386 I HN 0.871 nan 8.210 nan 0.000 0.443 387 I N 2.310 123.001 120.570 0.201 0.000 2.800 387 I HA 0.453 4.623 4.170 0.000 0.000 0.294 387 I C -2.892 173.065 176.117 -0.267 0.000 1.538 387 I CA -1.880 59.339 61.300 -0.135 0.000 1.010 387 I CB 2.970 40.439 38.000 -0.886 0.000 1.381 387 I HN 0.399 nan 8.210 nan 0.000 0.462 388 P HA 0.008 nan 4.420 nan 0.000 0.261 388 P C 0.064 177.164 177.300 -0.333 0.000 1.183 388 P CA 0.314 62.995 63.100 -0.699 0.000 0.761 388 P CB 0.156 31.540 31.700 -0.527 0.000 0.785 389 F N 5.065 124.817 119.950 -0.330 0.000 2.154 389 F HA -0.225 4.302 4.527 0.000 0.000 0.301 389 F C 1.552 177.255 175.800 -0.162 0.000 1.087 389 F CA 1.523 59.415 58.000 -0.180 0.000 1.274 389 F CB -0.431 38.514 39.000 -0.091 0.000 1.009 389 F HN 0.325 nan 8.300 nan 0.000 0.485 390 N N 0.975 119.550 118.700 -0.208 0.000 2.585 390 N HA -0.096 4.644 4.740 0.000 0.000 0.213 390 N C 0.006 175.342 175.510 -0.291 0.000 1.385 390 N CA 0.251 53.147 53.050 -0.258 0.000 0.871 390 N CB -0.422 37.988 38.487 -0.129 0.000 1.154 390 N HN 0.281 nan 8.380 nan 0.000 0.474 391 R N -0.007 120.274 120.500 -0.365 0.000 2.795 391 R HA 0.420 4.760 4.340 0.000 0.000 0.275 391 R C -0.298 175.804 176.300 -0.331 0.000 0.981 391 R CA -0.842 55.065 56.100 -0.322 0.000 0.917 391 R CB 0.688 30.773 30.300 -0.358 0.000 1.202 391 R HN 0.002 nan 8.270 nan 0.000 0.469 392 L N 0.000 121.079 121.223 -0.240 0.000 2.949 392 L HA 0.000 4.340 4.340 0.000 0.000 0.249 392 L CA 0.000 54.736 54.840 -0.173 0.000 0.813 392 L CB 0.000 41.993 42.059 -0.110 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502