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 1re4_1_F 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 T 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 0.000 175.338 175.328 0.016 0.000 0.993 103 H CA 0.000 56.053 56.048 0.008 0.000 1.023 103 H CB 0.000 29.766 29.762 0.007 0.000 1.292 104 D N 0.969 121.408 120.400 0.064 0.000 2.219 104 D HA -0.104 4.536 4.640 0.000 0.000 0.205 104 D C 2.066 178.389 176.300 0.038 0.000 0.970 104 D CA 1.612 55.602 54.000 -0.017 0.000 0.851 104 D CB 0.013 40.797 40.800 -0.026 0.000 0.943 104 D HN 0.439 nan 8.370 nan 0.000 0.488 105 S N 0.021 115.755 115.700 0.057 0.000 2.423 105 S HA -0.084 4.386 4.470 0.000 0.000 0.231 105 S C 2.111 176.771 174.600 0.099 0.000 1.014 105 S CA 0.848 59.081 58.200 0.056 0.000 0.965 105 S CB -0.045 63.164 63.200 0.015 0.000 0.785 105 S HN -0.005 nan 8.310 nan 0.000 0.495 106 S N 2.240 118.012 115.700 0.119 0.000 2.348 106 S HA 0.017 4.487 4.470 0.000 0.000 0.221 106 S C 1.852 176.568 174.600 0.193 0.000 1.033 106 S CA 1.344 59.647 58.200 0.170 0.000 1.010 106 S CB -0.428 62.880 63.200 0.180 0.000 0.891 106 S HN 0.422 nan 8.310 nan 0.000 0.442 107 I N 1.785 122.428 120.570 0.122 0.000 2.113 107 I HA -0.089 4.082 4.170 0.000 0.000 0.238 107 I C 2.455 178.626 176.117 0.090 0.000 1.070 107 I CA 1.213 62.560 61.300 0.078 0.000 1.332 107 I CB -1.281 36.730 38.000 0.018 0.000 1.044 107 I HN 0.258 nan 8.210 nan 0.000 0.402 108 R N 0.221 120.774 120.500 0.088 0.000 2.397 108 R HA -0.232 4.108 4.340 0.000 0.000 0.213 108 R C 1.851 178.246 176.300 0.158 0.000 1.102 108 R CA 1.061 57.217 56.100 0.093 0.000 1.040 108 R CB -0.408 29.936 30.300 0.072 0.000 0.844 108 R HN 0.437 nan 8.270 nan 0.000 0.478 109 Y N -0.370 119.949 120.300 0.031 0.000 2.464 109 Y HA 0.142 4.692 4.550 0.000 0.000 0.288 109 Y C 1.879 177.808 175.900 0.047 0.000 1.133 109 Y CA 0.461 58.583 58.100 0.036 0.000 1.223 109 Y CB -0.160 38.319 38.460 0.033 0.000 1.187 109 Y HN -0.093 nan 8.280 nan 0.000 0.539 110 L N 0.867 122.080 121.223 -0.017 0.000 2.141 110 L HA -0.199 4.141 4.340 0.000 0.000 0.209 110 L C 2.230 179.084 176.870 -0.026 0.000 1.094 110 L CA 1.802 56.585 54.840 -0.094 0.000 0.763 110 L CB -0.564 41.492 42.059 -0.005 0.000 0.908 110 L HN 0.411 nan 8.230 nan 0.000 0.437 111 Q N -0.300 119.513 119.800 0.021 0.000 2.451 111 Q HA -0.166 4.174 4.340 0.000 0.000 0.206 111 Q C 1.652 177.709 176.000 0.095 0.000 0.947 111 Q CA 0.876 56.728 55.803 0.083 0.000 0.937 111 Q CB -0.001 28.770 28.738 0.055 0.000 1.025 111 Q HN 0.502 nan 8.270 nan 0.000 0.511 112 E N 1.276 121.486 120.200 0.016 0.000 2.364 112 E HA 0.020 4.370 4.350 0.000 0.000 0.196 112 E C 1.841 178.399 176.600 -0.070 0.000 0.990 112 E CA 0.396 56.793 56.400 -0.004 0.000 0.886 112 E CB 0.238 29.957 29.700 0.032 0.000 0.866 112 E HN 0.630 nan 8.360 nan 0.000 0.493 113 I N -1.523 118.956 120.570 -0.150 0.000 2.731 113 I HA 0.021 4.191 4.170 0.000 0.000 0.260 113 I C 2.335 178.395 176.117 -0.094 0.000 1.138 113 I CA 0.103 61.300 61.300 -0.173 0.000 1.461 113 I CB -0.478 37.334 38.000 -0.314 0.000 1.128 113 I HN 0.002 nan 8.210 nan 0.000 0.438 114 Y N 2.945 123.171 120.300 -0.123 0.000 2.081 114 Y HA -0.313 4.237 4.550 0.000 0.000 0.280 114 Y C 2.147 178.014 175.900 -0.055 0.000 1.163 114 Y CA 2.278 60.332 58.100 -0.077 0.000 1.135 114 Y CB -1.094 37.328 38.460 -0.064 0.000 0.970 114 Y HN 0.265 nan 8.280 nan 0.000 0.498 115 N N -0.510 117.937 118.700 -0.421 0.000 2.104 115 N HA -0.208 4.532 4.740 0.000 0.000 0.190 115 N C 1.878 177.199 175.510 -0.315 0.000 1.024 115 N CA 1.422 54.206 53.050 -0.444 0.000 0.853 115 N CB -0.213 38.192 38.487 -0.136 0.000 1.008 115 N HN 0.338 nan 8.380 nan 0.000 0.424 116 S N 1.069 116.649 115.700 -0.200 0.000 2.359 116 S HA -0.108 4.362 4.470 0.000 0.000 0.224 116 S C 1.535 176.038 174.600 -0.161 0.000 1.035 116 S CA 1.065 59.181 58.200 -0.139 0.000 1.018 116 S CB -0.400 62.744 63.200 -0.094 0.000 0.876 116 S HN 0.354 nan 8.310 nan 0.000 0.448 117 N N 1.754 120.337 118.700 -0.196 0.000 2.137 117 N HA -0.085 4.655 4.740 0.000 0.000 0.190 117 N C 1.483 176.874 175.510 -0.199 0.000 1.017 117 N CA 1.188 54.137 53.050 -0.168 0.000 0.859 117 N CB -0.591 37.809 38.487 -0.146 0.000 1.002 117 N HN 0.343 nan 8.380 nan 0.000 0.428 118 N N 0.378 118.879 118.700 -0.331 0.000 2.135 118 N HA -0.033 4.707 4.740 0.000 0.000 0.186 118 N C 1.461 176.875 175.510 -0.160 0.000 1.027 118 N CA 0.893 53.778 53.050 -0.274 0.000 0.849 118 N CB 0.024 38.267 38.487 -0.407 0.000 1.002 118 N HN 0.354 nan 8.380 nan 0.000 0.425 119 Q N 0.015 119.723 119.800 -0.153 0.000 2.167 119 Q HA -0.056 4.284 4.340 0.000 0.000 0.202 119 Q C 1.607 177.563 176.000 -0.073 0.000 0.970 119 Q CA 0.933 56.678 55.803 -0.095 0.000 0.855 119 Q CB 0.075 28.762 28.738 -0.085 0.000 0.911 119 Q HN 0.351 nan 8.270 nan 0.000 0.438 120 K N 0.746 121.098 120.400 -0.080 0.000 1.991 120 K HA -0.051 4.269 4.320 0.000 0.000 0.207 120 K C 2.097 178.667 176.600 -0.050 0.000 1.045 120 K CA 0.940 57.192 56.287 -0.057 0.000 0.937 120 K CB -0.126 32.340 32.500 -0.056 0.000 0.720 120 K HN 0.139 nan 8.250 nan 0.000 0.438 121 I N 1.338 121.873 120.570 -0.058 0.000 2.185 121 I HA -0.339 3.832 4.170 0.000 0.000 0.246 121 I C 2.291 178.387 176.117 -0.036 0.000 1.088 121 I CA 1.234 62.508 61.300 -0.044 0.000 1.347 121 I CB -0.387 37.584 38.000 -0.047 0.000 1.041 121 I HN -0.026 nan 8.210 nan 0.000 0.415 122 V N 1.119 121.007 119.914 -0.043 0.000 2.220 122 V HA -0.322 3.798 4.120 0.000 0.000 0.246 122 V C 2.007 178.085 176.094 -0.026 0.000 1.049 122 V CA 2.555 64.835 62.300 -0.033 0.000 1.003 122 V CB -0.983 30.818 31.823 -0.037 0.000 0.634 122 V HN 0.438 nan 8.190 nan 0.000 0.444 123 N N 0.176 118.859 118.700 -0.029 0.000 2.192 123 N HA -0.180 4.560 4.740 0.000 0.000 0.188 123 N C 1.458 176.957 175.510 -0.019 0.000 1.013 123 N CA 1.189 54.225 53.050 -0.022 0.000 0.863 123 N CB -0.461 38.012 38.487 -0.023 0.000 0.990 123 N HN 0.400 nan 8.380 nan 0.000 0.430 124 L N 1.187 122.397 121.223 -0.021 0.000 2.056 124 L HA -0.064 4.276 4.340 0.000 0.000 0.207 124 L C 1.554 178.416 176.870 -0.014 0.000 1.078 124 L CA 1.740 56.570 54.840 -0.017 0.000 0.749 124 L CB -0.405 41.643 42.059 -0.018 0.000 0.901 124 L HN 0.027 nan 8.230 nan 0.000 0.433 125 K N -0.483 119.909 120.400 -0.014 0.000 2.097 125 K HA -0.188 4.132 4.320 0.000 0.000 0.206 125 K C 2.009 178.603 176.600 -0.010 0.000 1.049 125 K CA 1.683 57.963 56.287 -0.011 0.000 0.933 125 K CB -0.164 32.330 32.500 -0.011 0.000 0.717 125 K HN 0.459 nan 8.250 nan 0.000 0.442 126 E N 0.848 121.041 120.200 -0.011 0.000 2.077 126 E HA -0.217 4.134 4.350 0.000 0.000 0.193 126 E C 1.952 178.547 176.600 -0.009 0.000 0.989 126 E CA 1.134 57.529 56.400 -0.010 0.000 0.800 126 E CB 0.084 29.778 29.700 -0.011 0.000 0.746 126 E HN 0.051 nan 8.360 nan 0.000 0.452 127 K N 0.545 120.939 120.400 -0.009 0.000 2.009 127 K HA -0.154 4.166 4.320 0.000 0.000 0.210 127 K C 1.913 178.509 176.600 -0.007 0.000 1.049 127 K CA 1.145 57.427 56.287 -0.008 0.000 0.929 127 K CB -0.497 31.997 32.500 -0.009 0.000 0.714 127 K HN -0.044 nan 8.250 nan 0.000 0.440 128 V N 0.933 120.843 119.914 -0.007 0.000 2.332 128 V HA -0.300 3.820 4.120 0.000 0.000 0.248 128 V C 2.324 178.415 176.094 -0.005 0.000 1.055 128 V CA 2.049 64.346 62.300 -0.006 0.000 1.038 128 V CB -1.027 30.793 31.823 -0.006 0.000 0.651 128 V HN 0.496 nan 8.190 nan 0.000 0.450 129 A N -0.288 122.529 122.820 -0.005 0.000 1.865 129 A HA -0.316 4.004 4.320 0.000 0.000 0.217 129 A C 2.177 179.759 177.584 -0.005 0.000 1.191 129 A CA 2.133 54.167 52.037 -0.005 0.000 0.623 129 A CB -0.591 18.406 19.000 -0.005 0.000 0.826 129 A HN 0.654 nan 8.150 nan 0.000 0.444 130 Q N -1.023 118.774 119.800 -0.005 0.000 2.181 130 Q HA -0.170 4.170 4.340 0.000 0.000 0.205 130 Q C 2.031 178.029 176.000 -0.004 0.000 0.980 130 Q CA 1.371 57.171 55.803 -0.005 0.000 0.862 130 Q CB -0.422 28.312 28.738 -0.005 0.000 0.905 130 Q HN 0.607 nan 8.270 nan 0.000 0.429 131 L N 1.084 122.304 121.223 -0.004 0.000 2.005 131 L HA -0.149 4.191 4.340 0.000 0.000 0.207 131 L C 2.250 179.118 176.870 -0.003 0.000 1.072 131 L CA 1.885 56.723 54.840 -0.004 0.000 0.744 131 L CB -0.531 41.526 42.059 -0.004 0.000 0.895 131 L HN 0.155 nan 8.230 nan 0.000 0.433 132 E N -0.474 119.724 120.200 -0.003 0.000 2.147 132 E HA -0.323 4.027 4.350 0.000 0.000 0.199 132 E C 2.003 178.601 176.600 -0.003 0.000 1.005 132 E CA 1.403 57.801 56.400 -0.003 0.000 0.810 132 E CB -0.170 29.529 29.700 -0.003 0.000 0.736 132 E HN 0.665 nan 8.360 nan 0.000 0.460 133 A N 0.855 123.673 122.820 -0.003 0.000 1.858 133 A HA -0.206 4.114 4.320 0.000 0.000 0.216 133 A C 2.111 179.693 177.584 -0.003 0.000 1.190 133 A CA 1.347 53.382 52.037 -0.003 0.000 0.617 133 A CB -0.539 18.459 19.000 -0.004 0.000 0.827 133 A HN 0.249 nan 8.150 nan 0.000 0.443 134 Q N -0.966 118.832 119.800 -0.003 0.000 2.561 134 Q HA -0.077 4.263 4.340 0.000 0.000 0.217 134 Q C 0.210 176.208 176.000 -0.003 0.000 0.980 134 Q CA 0.649 56.450 55.803 -0.004 0.000 0.927 134 Q CB -0.391 28.345 28.738 -0.004 0.000 0.980 134 Q HN 0.660 nan 8.270 nan 0.000 0.525 135 C N 0.869 120.167 119.300 -0.003 0.000 2.667 135 C HA 0.317 4.777 4.460 0.000 0.000 0.261 135 C C 1.315 176.303 174.990 -0.003 0.000 1.590 135 C CA -0.677 58.339 59.018 -0.003 0.000 1.668 135 C CB -0.133 27.606 27.740 -0.003 0.000 2.962 135 C HN 0.329 nan 8.230 nan 0.000 0.525 136 Q N 0.035 119.833 119.800 -0.003 0.000 2.471 136 Q HA 0.163 4.503 4.340 0.000 0.000 0.241 136 Q C 0.734 176.732 176.000 -0.003 0.000 0.886 136 Q CA 0.471 56.272 55.803 -0.003 0.000 0.953 136 Q CB 0.345 29.081 28.738 -0.003 0.000 1.108 136 Q HN 0.582 nan 8.270 nan 0.000 0.575 137 E N 2.371 122.569 120.200 -0.004 0.000 2.409 137 E HA 0.210 4.560 4.350 0.000 0.000 0.257 137 E C -1.921 174.676 176.600 -0.005 0.000 1.150 137 E CA -1.157 55.241 56.400 -0.004 0.000 0.942 137 E CB -0.056 29.641 29.700 -0.005 0.000 0.979 137 E HN 0.082 nan 8.360 nan 0.000 0.447 138 P HA 0.283 nan 4.420 nan 0.000 0.283 138 P C -0.690 176.606 177.300 -0.007 0.000 1.271 138 P CA -0.633 62.464 63.100 -0.005 0.000 0.841 138 P CB 0.660 32.358 31.700 -0.005 0.000 1.122 139 C N 0.889 120.185 119.300 -0.007 0.000 2.665 139 C HA 0.066 4.526 4.460 0.000 0.000 0.416 139 C C 1.041 176.025 174.990 -0.010 0.000 1.305 139 C CA -0.122 58.891 59.018 -0.008 0.000 1.903 139 C CB -1.056 26.680 27.740 -0.008 0.000 2.704 139 C HN 0.481 nan 8.230 nan 0.000 0.629 140 K N 2.054 122.447 120.400 -0.012 0.000 2.276 140 K HA 0.110 4.430 4.320 0.000 0.000 0.283 140 K C -0.287 176.302 176.600 -0.018 0.000 1.044 140 K CA -0.164 56.113 56.287 -0.016 0.000 0.944 140 K CB 0.454 32.944 32.500 -0.016 0.000 1.012 140 K HN 0.694 nan 8.250 nan 0.000 0.472 141 D N 2.437 122.824 120.400 -0.023 0.000 2.249 141 D HA 0.011 4.651 4.640 0.000 0.000 0.246 141 D C 1.062 177.341 176.300 -0.034 0.000 1.114 141 D CA -0.139 53.845 54.000 -0.027 0.000 0.854 141 D CB 1.723 42.506 40.800 -0.028 0.000 1.132 141 D HN 0.691 nan 8.370 nan 0.000 0.461 142 T N 0.063 114.599 114.554 -0.031 0.000 2.915 142 T HA -0.091 4.259 4.350 0.000 0.000 0.269 142 T C 1.220 175.892 174.700 -0.046 0.000 1.071 142 T CA 0.562 62.642 62.100 -0.033 0.000 1.132 142 T CB -0.250 68.603 68.868 -0.025 0.000 0.878 142 T HN 0.215 nan 8.240 nan 0.000 0.479 143 V N 1.429 121.313 119.914 -0.051 0.000 2.385 143 V HA 0.512 4.632 4.120 0.000 0.000 0.269 143 V C -0.649 175.386 176.094 -0.098 0.000 1.043 143 V CA -0.920 61.339 62.300 -0.069 0.000 0.906 143 V CB 0.939 32.729 31.823 -0.055 0.000 0.995 143 V HN 0.327 nan 8.190 nan 0.000 0.467 144 Q N 5.176 124.883 119.800 -0.155 0.000 2.306 144 Q HA 0.651 4.991 4.340 0.000 0.000 0.269 144 Q C -0.881 174.931 176.000 -0.313 0.000 1.053 144 Q CA -0.723 54.954 55.803 -0.210 0.000 0.879 144 Q CB 3.059 31.648 28.738 -0.248 0.000 1.344 144 Q HN 0.855 nan 8.270 nan 0.000 0.464 145 I N 1.364 121.749 120.570 -0.309 0.000 2.418 145 I HA 0.227 4.398 4.170 0.000 0.000 0.287 145 I C -0.461 175.428 176.117 -0.379 0.000 1.008 145 I CA -0.683 60.405 61.300 -0.354 0.000 1.104 145 I CB 1.245 39.115 38.000 -0.216 0.000 1.264 145 I HN 0.483 nan 8.210 nan 0.000 0.438 146 H N 4.084 122.908 119.070 -0.409 0.000 2.852 146 H HA 0.013 4.569 4.556 0.000 0.000 0.362 146 H C 0.308 175.548 175.328 -0.146 0.000 1.122 146 H CA 0.159 55.990 56.048 -0.361 0.000 1.419 146 H CB 0.852 30.181 29.762 -0.722 0.000 1.401 146 H HN 0.498 nan 8.280 nan 0.000 0.609 147 D N 1.158 121.609 120.400 0.085 0.000 2.137 147 D HA -0.037 4.603 4.640 0.000 0.000 0.202 147 D C 0.671 177.058 176.300 0.144 0.000 0.970 147 D CA 0.599 54.659 54.000 0.100 0.000 0.837 147 D CB 0.054 40.895 40.800 0.067 0.000 0.981 147 D HN 0.402 nan 8.370 nan 0.000 0.475 148 I N 1.331 122.009 120.570 0.179 0.000 2.880 148 I HA -0.079 4.091 4.170 0.000 0.000 0.296 148 I C 1.070 177.321 176.117 0.223 0.000 1.220 148 I CA 0.607 62.012 61.300 0.176 0.000 1.435 148 I CB 0.357 38.461 38.000 0.174 0.000 1.339 148 I HN 0.061 nan 8.210 nan 0.000 0.583 149 T N 2.033 116.661 114.554 0.122 0.000 2.812 149 T HA 0.903 5.253 4.350 0.000 0.000 0.294 149 T C -0.419 174.293 174.700 0.020 0.000 1.159 149 T CA -0.255 61.905 62.100 0.099 0.000 1.008 149 T CB 2.190 71.115 68.868 0.096 0.000 1.289 149 T HN 0.983 nan 8.240 nan 0.000 0.514 150 G N -0.031 108.763 108.800 -0.011 0.000 2.321 150 G HA2 0.374 4.334 3.960 0.000 0.000 0.296 150 G HA3 0.374 4.334 3.960 0.000 0.000 0.296 150 G C -0.324 174.543 174.900 -0.055 0.000 1.287 150 G CA -0.441 44.638 45.100 -0.035 0.000 0.846 150 G HN 0.744 nan 8.290 nan 0.000 0.508 151 K N -0.332 120.042 120.400 -0.044 0.000 2.148 151 K HA 0.153 4.473 4.320 0.000 0.000 0.204 151 K C 0.458 177.036 176.600 -0.038 0.000 1.050 151 K CA 1.950 58.214 56.287 -0.038 0.000 0.942 151 K CB -0.060 32.435 32.500 -0.009 0.000 0.724 151 K HN 0.702 nan 8.250 nan 0.000 0.446 152 D N -3.481 116.900 120.400 -0.031 0.000 2.779 152 D HA 0.086 4.726 4.640 0.000 0.000 0.331 152 D C 0.147 176.407 176.300 -0.066 0.000 1.331 152 D CA -0.790 53.203 54.000 -0.011 0.000 0.866 152 D CB 0.165 41.027 40.800 0.104 0.000 1.409 152 D HN -0.184 nan 8.370 nan 0.000 0.486 153 c N -0.855 117.705 118.600 -0.067 0.000 2.432 153 c HA -0.039 4.531 4.570 0.000 0.000 0.280 153 c C 2.290 176.265 174.090 -0.192 0.000 1.353 153 c CA 1.185 57.411 56.329 -0.172 0.000 1.766 153 c CB -1.025 41.403 42.510 -0.136 0.000 1.924 153 c HN 0.644 nan 8.230 nan 0.000 0.509 154 Q N 1.645 121.357 119.800 -0.147 0.000 2.083 154 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 154 Q C 1.710 177.621 176.000 -0.149 0.000 0.969 154 Q CA 2.008 57.702 55.803 -0.183 0.000 0.838 154 Q CB -0.571 28.041 28.738 -0.210 0.000 0.900 154 Q HN 0.604 nan 8.270 nan 0.000 0.436 155 D N -0.401 119.934 120.400 -0.109 0.000 2.104 155 D HA -0.157 4.483 4.640 0.000 0.000 0.194 155 D C 1.737 177.974 176.300 -0.106 0.000 0.994 155 D CA 1.395 55.343 54.000 -0.088 0.000 0.830 155 D CB -0.191 40.575 40.800 -0.057 0.000 0.959 155 D HN 0.418 nan 8.370 nan 0.000 0.452 156 I N 0.161 120.644 120.570 -0.146 0.000 2.315 156 I HA -0.218 3.952 4.170 0.000 0.000 0.248 156 I C 2.418 178.419 176.117 -0.193 0.000 1.117 156 I CA 0.909 62.100 61.300 -0.180 0.000 1.404 156 I CB -0.224 37.587 38.000 -0.315 0.000 1.071 156 I HN 0.039 nan 8.210 nan 0.000 0.419 157 A N 1.105 123.797 122.820 -0.214 0.000 1.858 157 A HA -0.224 4.096 4.320 0.000 0.000 0.216 157 A C 2.035 179.544 177.584 -0.125 0.000 1.190 157 A CA 1.953 53.882 52.037 -0.180 0.000 0.617 157 A CB -0.737 18.154 19.000 -0.181 0.000 0.827 157 A HN 0.382 nan 8.150 nan 0.000 0.443 158 N N 0.237 118.867 118.700 -0.117 0.000 2.094 158 N HA -0.168 4.572 4.740 0.000 0.000 0.191 158 N C 1.478 176.946 175.510 -0.070 0.000 1.023 158 N CA 1.622 54.618 53.050 -0.090 0.000 0.857 158 N CB -0.401 38.034 38.487 -0.087 0.000 1.013 158 N HN 0.564 nan 8.380 nan 0.000 0.426 159 K N -0.697 119.662 120.400 -0.068 0.000 2.360 159 K HA -0.029 4.291 4.320 0.000 0.000 0.201 159 K C 0.980 177.557 176.600 -0.039 0.000 1.046 159 K CA 0.907 57.167 56.287 -0.046 0.000 0.945 159 K CB 0.062 32.540 32.500 -0.037 0.000 0.750 159 K HN 0.407 nan 8.250 nan 0.000 0.464 160 G N -0.321 108.448 108.800 -0.052 0.000 2.318 160 G HA2 -0.158 3.802 3.960 0.000 0.000 0.172 160 G HA3 -0.158 3.802 3.960 0.000 0.000 0.172 160 G C 0.073 174.948 174.900 -0.042 0.000 1.002 160 G CA -0.239 44.837 45.100 -0.040 0.000 0.697 160 G HN 0.386 nan 8.290 nan 0.000 0.483 161 A N 0.086 122.869 122.820 -0.060 0.000 2.565 161 A HA 0.583 4.903 4.320 0.000 0.000 0.237 161 A C 0.919 178.454 177.584 -0.081 0.000 1.053 161 A CA 1.558 53.556 52.037 -0.065 0.000 0.755 161 A CB 0.450 19.349 19.000 -0.167 0.000 0.980 161 A HN 0.421 nan 8.150 nan 0.000 0.506 162 K N -0.121 120.244 120.400 -0.059 0.000 2.501 162 K HA 0.189 4.510 4.320 0.000 0.000 0.204 162 K C -0.053 176.519 176.600 -0.046 0.000 1.067 162 K CA 0.228 56.485 56.287 -0.051 0.000 1.060 162 K CB 0.332 32.813 32.500 -0.031 0.000 0.873 162 K HN 0.815 nan 8.250 nan 0.000 0.540 163 Q N 0.122 119.883 119.800 -0.065 0.000 2.305 163 Q HA 0.426 4.766 4.340 0.000 0.000 0.271 163 Q C -1.154 174.827 176.000 -0.032 0.000 1.046 163 Q CA -0.520 55.255 55.803 -0.047 0.000 0.798 163 Q CB 1.647 30.359 28.738 -0.043 0.000 1.286 163 Q HN 0.030 nan 8.270 nan 0.000 0.435 164 S N 1.483 117.181 115.700 -0.003 0.000 2.549 164 S HA 0.694 5.164 4.470 0.000 0.000 0.283 164 S C 0.106 174.751 174.600 0.075 0.000 1.320 164 S CA 0.535 58.712 58.200 -0.040 0.000 1.058 164 S CB 1.000 64.193 63.200 -0.012 0.000 0.882 164 S HN 0.850 nan 8.310 nan 0.000 0.498 165 G N 1.277 110.087 108.800 0.017 0.000 2.360 165 G HA2 0.318 4.278 3.960 0.000 0.000 0.276 165 G HA3 0.318 4.278 3.960 0.000 0.000 0.276 165 G C -1.913 173.110 174.900 0.205 0.000 1.256 165 G CA -1.059 44.181 45.100 0.233 0.000 0.890 165 G HN 0.594 nan 8.290 nan 0.000 0.486 166 L N 0.628 121.921 121.223 0.116 0.000 2.275 166 L HA 0.694 5.034 4.340 0.000 0.000 0.288 166 L C -0.929 175.838 176.870 -0.171 0.000 1.046 166 L CA -0.598 54.247 54.840 0.009 0.000 0.805 166 L CB 0.965 42.960 42.059 -0.107 0.000 1.193 166 L HN 0.506 nan 8.230 nan 0.000 0.426 167 Y N 1.557 121.782 120.300 -0.126 0.000 2.581 167 Y HA 0.500 5.050 4.550 0.000 0.000 0.345 167 Y C -0.597 175.167 175.900 -0.228 0.000 1.036 167 Y CA -0.843 57.189 58.100 -0.113 0.000 1.042 167 Y CB 1.809 40.240 38.460 -0.047 0.000 1.289 167 Y HN 0.213 nan 8.280 nan 0.000 0.471 168 F N 3.327 123.337 119.950 0.100 0.000 2.415 168 F HA 0.595 5.122 4.527 0.000 0.000 0.348 168 F C 0.223 175.959 175.800 -0.107 0.000 1.119 168 F CA -0.970 57.008 58.000 -0.037 0.000 1.069 168 F CB 0.819 39.795 39.000 -0.040 0.000 1.124 168 F HN 0.267 nan 8.300 nan 0.000 0.472 169 I N 0.270 120.774 120.570 -0.111 0.000 3.067 169 I HA 0.686 4.857 4.170 0.000 0.000 0.312 169 I C -1.119 174.753 176.117 -0.408 0.000 1.073 169 I CA -1.105 60.058 61.300 -0.228 0.000 1.016 169 I CB 2.476 40.318 38.000 -0.264 0.000 1.227 169 I HN 0.498 nan 8.210 nan 0.000 0.456 170 K N 3.417 123.658 120.400 -0.265 0.000 2.793 170 K HA 0.472 4.792 4.320 0.000 0.000 0.269 170 K C -2.880 173.666 176.600 -0.090 0.000 1.124 170 K CA -1.305 54.861 56.287 -0.202 0.000 1.074 170 K CB 1.650 34.084 32.500 -0.110 0.000 1.322 170 K HN 0.367 nan 8.250 nan 0.000 0.532 171 P HA -0.081 nan 4.420 nan 0.000 0.268 171 P C 1.194 178.497 177.300 0.004 0.000 1.208 171 P CA -0.529 62.570 63.100 -0.002 0.000 0.777 171 P CB 0.552 32.275 31.700 0.038 0.000 0.875 172 L N 2.415 123.638 121.223 -0.000 0.000 2.040 172 L HA -0.258 4.082 4.340 0.000 0.000 0.228 172 L C 1.564 178.439 176.870 0.009 0.000 1.092 172 L CA 2.351 57.192 54.840 0.002 0.000 0.805 172 L CB -1.534 40.526 42.059 0.002 0.000 0.905 172 L HN 0.544 nan 8.230 nan 0.000 0.443 173 K N -0.610 119.796 120.400 0.009 0.000 2.458 173 K HA 0.239 4.559 4.320 0.000 0.000 0.194 173 K C 0.662 177.286 176.600 0.041 0.000 1.024 173 K CA -0.026 56.273 56.287 0.019 0.000 1.108 173 K CB 0.133 32.640 32.500 0.011 0.000 0.846 173 K HN 0.244 nan 8.250 nan 0.000 0.518 174 A N 1.678 124.533 122.820 0.058 0.000 2.440 174 A HA 0.078 4.398 4.320 0.000 0.000 0.251 174 A C 0.622 178.256 177.584 0.082 0.000 1.089 174 A CA -0.393 51.708 52.037 0.107 0.000 0.779 174 A CB 0.203 19.308 19.000 0.175 0.000 1.022 174 A HN 0.209 nan 8.150 nan 0.000 0.492 175 N N 0.212 118.965 118.700 0.088 0.000 2.463 175 N HA -0.001 4.739 4.740 0.000 0.000 0.181 175 N C 0.310 175.858 175.510 0.063 0.000 1.078 175 N CA 0.767 53.854 53.050 0.063 0.000 0.902 175 N CB 0.223 38.744 38.487 0.057 0.000 0.970 175 N HN 0.813 nan 8.380 nan 0.000 0.451 176 Q N -0.278 119.582 119.800 0.099 0.000 2.578 176 Q HA 0.080 4.420 4.340 0.000 0.000 0.284 176 Q C -1.385 174.699 176.000 0.140 0.000 0.960 176 Q CA -0.734 55.120 55.803 0.086 0.000 0.809 176 Q CB 1.622 30.410 28.738 0.083 0.000 1.462 176 Q HN 0.121 nan 8.270 nan 0.000 0.392 177 Q N 1.393 121.221 119.800 0.047 0.000 2.382 177 Q HA 0.547 4.887 4.340 0.000 0.000 0.229 177 Q C -0.965 175.152 176.000 0.195 0.000 1.006 177 Q CA -0.248 55.545 55.803 -0.017 0.000 0.916 177 Q CB 0.728 29.397 28.738 -0.115 0.000 1.235 177 Q HN 0.447 nan 8.270 nan 0.000 0.512 178 F N -2.005 118.087 119.950 0.236 0.000 2.668 178 F HA 0.539 5.066 4.527 0.000 0.000 0.309 178 F C -1.740 174.235 175.800 0.292 0.000 1.117 178 F CA -1.625 56.536 58.000 0.269 0.000 0.951 178 F CB 0.805 39.866 39.000 0.102 0.000 1.323 178 F HN 0.448 nan 8.300 nan 0.000 0.451 179 L N 3.358 124.755 121.223 0.290 0.000 2.305 179 L HA 0.760 5.100 4.340 0.000 0.000 0.281 179 L C -0.347 176.539 176.870 0.028 0.000 1.085 179 L CA -0.384 54.359 54.840 -0.162 0.000 0.813 179 L CB 1.237 43.050 42.059 -0.410 0.000 1.157 179 L HN 0.763 nan 8.230 nan 0.000 0.436 180 V N 2.335 122.244 119.914 -0.008 0.000 3.141 180 V HA 0.541 4.661 4.120 0.000 0.000 0.312 180 V C -1.338 174.804 176.094 0.080 0.000 1.157 180 V CA -1.047 61.297 62.300 0.073 0.000 1.041 180 V CB 1.566 33.481 31.823 0.152 0.000 1.071 180 V HN 0.660 nan 8.190 nan 0.000 0.441 181 Y N 1.093 121.392 120.300 -0.002 0.000 2.335 181 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 181 Y C -0.233 175.744 175.900 0.129 0.000 0.987 181 Y CA -0.815 57.320 58.100 0.057 0.000 1.140 181 Y CB 1.024 39.501 38.460 0.028 0.000 1.173 181 Y HN 0.941 nan 8.280 nan 0.000 0.486 182 c N 5.897 124.206 118.600 -0.485 0.000 2.355 182 c HA 0.366 4.936 4.570 0.000 0.000 0.332 182 c C -0.136 173.594 174.090 -0.599 0.000 1.255 182 c CA -0.803 55.280 56.329 -0.411 0.000 1.792 182 c CB 0.616 42.874 42.510 -0.418 0.000 2.300 182 c HN 0.870 nan 8.230 nan 0.000 0.515 183 E N 2.872 122.930 120.200 -0.238 0.000 2.055 183 E HA 0.528 4.878 4.350 0.000 0.000 0.274 183 E C -1.167 175.443 176.600 0.016 0.000 0.949 183 E CA -0.171 56.178 56.400 -0.086 0.000 0.775 183 E CB 0.490 30.237 29.700 0.078 0.000 1.097 183 E HN 0.627 nan 8.360 nan 0.000 0.404 184 I N 4.971 125.513 120.570 -0.047 0.000 2.362 184 I HA 0.200 4.370 4.170 0.000 0.000 0.289 184 I C -0.154 175.967 176.117 0.006 0.000 0.994 184 I CA -0.866 60.412 61.300 -0.036 0.000 1.158 184 I CB 1.283 39.214 38.000 -0.115 0.000 1.315 184 I HN 0.598 nan 8.210 nan 0.000 0.451 185 D N 4.176 124.600 120.400 0.040 0.000 2.529 185 D HA 0.246 4.886 4.640 0.000 0.000 0.273 185 D C 1.231 177.533 176.300 0.003 0.000 1.197 185 D CA -0.673 53.346 54.000 0.033 0.000 1.070 185 D CB 0.710 41.550 40.800 0.067 0.000 1.134 185 D HN 0.494 nan 8.370 nan 0.000 0.590 186 G N -1.598 107.203 108.800 0.002 0.000 2.776 186 G HA2 -0.018 3.942 3.960 0.000 0.000 0.209 186 G HA3 -0.018 3.942 3.960 0.000 0.000 0.209 186 G C 0.485 175.376 174.900 -0.016 0.000 1.145 186 G CA 0.003 45.098 45.100 -0.009 0.000 0.791 186 G HN 0.339 nan 8.290 nan 0.000 0.530 187 S N -0.179 115.512 115.700 -0.014 0.000 2.601 187 S HA 0.410 4.880 4.470 0.000 0.000 0.244 187 S C 1.478 176.050 174.600 -0.047 0.000 1.001 187 S CA 0.155 58.339 58.200 -0.027 0.000 0.984 187 S CB 0.509 63.697 63.200 -0.020 0.000 0.842 187 S HN 0.960 nan 8.310 nan 0.000 0.474 188 G N 2.312 111.082 108.800 -0.051 0.000 2.179 188 G HA2 -0.271 3.689 3.960 0.000 0.000 0.257 188 G HA3 -0.271 3.689 3.960 0.000 0.000 0.257 188 G C -0.404 174.430 174.900 -0.110 0.000 1.010 188 G CA -0.179 44.874 45.100 -0.078 0.000 0.736 188 G HN 0.586 nan 8.290 nan 0.000 0.513 189 N N 0.094 118.736 118.700 -0.097 0.000 2.438 189 N HA 0.556 5.296 4.740 0.000 0.000 0.282 189 N C 0.341 175.753 175.510 -0.163 0.000 1.037 189 N CA 0.282 53.223 53.050 -0.182 0.000 0.942 189 N CB 1.637 40.022 38.487 -0.171 0.000 1.136 189 N HN 0.378 nan 8.380 nan 0.000 0.481 190 G N 1.550 110.191 108.800 -0.265 0.000 2.716 190 G HA2 0.295 4.255 3.960 0.000 0.000 0.333 190 G HA3 0.295 4.255 3.960 0.000 0.000 0.333 190 G C -1.182 173.598 174.900 -0.200 0.000 1.168 190 G CA -0.567 44.414 45.100 -0.197 0.000 1.064 190 G HN 0.467 nan 8.290 nan 0.000 0.479 191 W N 1.354 122.593 121.300 -0.101 0.000 2.316 191 W HA 0.488 5.148 4.660 0.000 0.000 0.311 191 W C 0.734 177.237 176.519 -0.027 0.000 1.217 191 W CA -0.447 56.869 57.345 -0.047 0.000 1.199 191 W CB 1.877 31.309 29.460 -0.047 0.000 1.202 191 W HN 0.352 nan 8.180 nan 0.000 0.528 192 T N 3.461 118.177 114.554 0.269 0.000 2.753 192 T HA 0.453 4.803 4.350 0.000 0.000 0.297 192 T C -0.651 174.224 174.700 0.293 0.000 0.981 192 T CA -0.602 61.633 62.100 0.225 0.000 0.956 192 T CB -0.069 68.920 68.868 0.201 0.000 0.936 192 T HN 0.184 nan 8.240 nan 0.000 0.463 193 V N 7.842 127.939 119.914 0.305 0.000 2.530 193 V HA 0.313 4.433 4.120 0.000 0.000 0.282 193 V C 0.811 177.118 176.094 0.354 0.000 1.048 193 V CA -0.318 62.146 62.300 0.273 0.000 0.997 193 V CB 0.248 32.313 31.823 0.404 0.000 0.987 193 V HN 0.963 nan 8.190 nan 0.000 0.477 194 F N 0.963 120.961 119.950 0.079 0.000 2.728 194 F HA 0.499 5.026 4.527 0.000 0.000 0.314 194 F C 0.331 175.922 175.800 -0.349 0.000 1.094 194 F CA -0.189 57.774 58.000 -0.062 0.000 1.217 194 F CB 0.321 39.189 39.000 -0.220 0.000 1.056 194 F HN 0.452 nan 8.300 nan 0.000 0.577 195 Q N 1.920 121.419 119.800 -0.501 0.000 2.340 195 Q HA 0.480 4.820 4.340 0.000 0.000 0.276 195 Q C -2.013 173.646 176.000 -0.569 0.000 1.048 195 Q CA -0.476 55.092 55.803 -0.392 0.000 0.832 195 Q CB 2.772 31.565 28.738 0.092 0.000 1.373 195 Q HN 0.272 nan 8.270 nan 0.000 0.409 196 K N 2.282 122.339 120.400 -0.571 0.000 2.550 196 K HA 0.515 4.835 4.320 0.000 0.000 0.252 196 K C -1.772 174.690 176.600 -0.230 0.000 0.943 196 K CA -0.383 55.644 56.287 -0.434 0.000 0.806 196 K CB 1.193 33.364 32.500 -0.548 0.000 1.289 196 K HN 0.444 nan 8.250 nan 0.000 0.435 197 R N 4.558 124.925 120.500 -0.221 0.000 2.502 197 R HA 0.438 4.778 4.340 0.000 0.000 0.300 197 R C -0.350 175.837 176.300 -0.187 0.000 0.984 197 R CA -0.689 55.277 56.100 -0.223 0.000 0.882 197 R CB 1.042 31.188 30.300 -0.257 0.000 1.180 197 R HN 0.648 nan 8.270 nan 0.000 0.444 198 L N -0.983 120.109 121.223 -0.219 0.000 3.406 198 L HA 0.413 4.753 4.340 0.000 0.000 0.309 198 L C 0.469 177.193 176.870 -0.243 0.000 1.159 198 L CA 0.384 55.109 54.840 -0.191 0.000 1.122 198 L CB 0.042 42.012 42.059 -0.148 0.000 1.633 198 L HN 0.480 nan 8.230 nan 0.000 0.607 199 D N -1.013 119.121 120.400 -0.443 0.000 2.410 199 D HA 0.319 4.959 4.640 0.000 0.000 0.275 199 D C 1.439 177.233 176.300 -0.843 0.000 1.152 199 D CA 0.545 54.284 54.000 -0.435 0.000 0.825 199 D CB 0.155 40.852 40.800 -0.173 0.000 1.312 199 D HN 0.364 nan 8.370 nan 0.000 0.532 200 G N 0.681 108.779 108.800 -1.170 0.000 2.147 200 G HA2 -0.316 3.644 3.960 0.000 0.000 0.244 200 G HA3 -0.316 3.644 3.960 0.000 0.000 0.244 200 G C 1.058 175.818 174.900 -0.234 0.000 1.005 200 G CA 0.884 45.461 45.100 -0.871 0.000 0.713 200 G HN 0.834 nan 8.290 nan 0.000 0.515 201 S N -1.998 113.617 115.700 -0.142 0.000 2.496 201 S HA 0.437 4.908 4.470 0.000 0.000 0.224 201 S C 0.878 175.518 174.600 0.067 0.000 0.996 201 S CA 0.742 58.931 58.200 -0.017 0.000 0.927 201 S CB 0.723 63.916 63.200 -0.012 0.000 0.774 201 S HN 0.821 nan 8.310 nan 0.000 0.524 202 V N 2.659 122.659 119.914 0.145 0.000 2.472 202 V HA 0.404 4.524 4.120 0.000 0.000 0.290 202 V C -0.529 175.749 176.094 0.307 0.000 1.037 202 V CA -0.880 61.566 62.300 0.243 0.000 0.908 202 V CB 1.482 33.528 31.823 0.373 0.000 0.985 202 V HN 0.269 nan 8.190 nan 0.000 0.454 203 D N 2.696 123.179 120.400 0.140 0.000 2.317 203 D HA 0.260 4.900 4.640 0.000 0.000 0.252 203 D C 0.018 176.332 176.300 0.023 0.000 1.174 203 D CA -0.034 54.028 54.000 0.104 0.000 0.866 203 D CB 0.738 41.531 40.800 -0.012 0.000 1.127 203 D HN 0.350 nan 8.370 nan 0.000 0.467 204 F N 2.318 122.274 119.950 0.009 0.000 2.645 204 F HA 0.181 4.708 4.527 0.000 0.000 0.300 204 F C 1.462 177.303 175.800 0.068 0.000 1.115 204 F CA -0.125 57.922 58.000 0.078 0.000 1.355 204 F CB 0.064 39.211 39.000 0.244 0.000 1.026 204 F HN 0.271 nan 8.300 nan 0.000 0.536 205 K N 1.852 122.301 120.400 0.082 0.000 2.535 205 K HA 0.122 4.442 4.320 0.000 0.000 0.242 205 K C -0.080 176.560 176.600 0.067 0.000 1.210 205 K CA -0.058 56.311 56.287 0.136 0.000 1.178 205 K CB -0.157 32.394 32.500 0.086 0.000 1.778 205 K HN -0.086 nan 8.250 nan 0.000 0.372 206 K N 1.046 121.453 120.400 0.011 0.000 2.288 206 K HA 0.232 4.552 4.320 0.000 0.000 0.234 206 K C 0.153 176.900 176.600 0.244 0.000 1.037 206 K CA -0.807 55.412 56.287 -0.114 0.000 0.914 206 K CB 0.786 32.781 32.500 -0.842 0.000 1.197 206 K HN 0.465 nan 8.250 nan 0.000 0.471 207 N N -1.465 117.323 118.700 0.145 0.000 2.538 207 N HA 0.068 4.808 4.740 0.000 0.000 0.292 207 N C 0.956 176.596 175.510 0.216 0.000 1.262 207 N CA -0.683 52.402 53.050 0.059 0.000 0.976 207 N CB 0.213 38.671 38.487 -0.049 0.000 1.161 207 N HN 0.672 nan 8.380 nan 0.000 0.598 208 W N 0.280 121.554 121.300 -0.043 0.000 2.317 208 W HA -0.176 4.484 4.660 0.000 0.000 0.318 208 W C 1.369 177.966 176.519 0.131 0.000 1.227 208 W CA 1.320 58.714 57.345 0.081 0.000 1.269 208 W CB -0.295 29.157 29.460 -0.014 0.000 1.155 208 W HN 0.483 nan 8.180 nan 0.000 0.484 209 I N 0.840 121.540 120.570 0.216 0.000 2.163 209 I HA -0.402 3.768 4.170 0.000 0.000 0.243 209 I C 2.644 178.785 176.117 0.041 0.000 1.085 209 I CA 1.831 63.196 61.300 0.108 0.000 1.347 209 I CB -0.732 37.340 38.000 0.120 0.000 1.044 209 I HN 0.091 nan 8.210 nan 0.000 0.408 210 Q N -0.596 119.236 119.800 0.053 0.000 2.170 210 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 210 Q C 1.965 178.029 176.000 0.106 0.000 0.976 210 Q CA 1.583 57.410 55.803 0.040 0.000 0.858 210 Q CB -0.121 28.563 28.738 -0.090 0.000 0.907 210 Q HN 0.522 nan 8.270 nan 0.000 0.433 211 Y N 0.491 120.837 120.300 0.077 0.000 2.475 211 Y HA -0.042 4.508 4.550 0.000 0.000 0.289 211 Y C 2.209 177.996 175.900 -0.189 0.000 1.121 211 Y CA 0.754 58.855 58.100 0.002 0.000 1.257 211 Y CB 0.261 38.664 38.460 -0.094 0.000 1.026 211 Y HN -0.041 nan 8.280 nan 0.000 0.555 212 K N 0.026 120.317 120.400 -0.181 0.000 2.137 212 K HA -0.092 4.228 4.320 0.000 0.000 0.202 212 K C 1.355 177.839 176.600 -0.193 0.000 1.052 212 K CA 1.272 57.362 56.287 -0.328 0.000 0.961 212 K CB 0.224 32.567 32.500 -0.262 0.000 0.741 212 K HN 0.095 nan 8.250 nan 0.000 0.452 213 E N 0.080 120.230 120.200 -0.084 0.000 2.340 213 E HA 0.112 4.462 4.350 0.000 0.000 0.194 213 E C 0.583 177.138 176.600 -0.075 0.000 0.996 213 E CA 0.756 57.110 56.400 -0.077 0.000 0.869 213 E CB 0.698 30.382 29.700 -0.026 0.000 0.835 213 E HN 0.489 nan 8.360 nan 0.000 0.493 214 G N 1.303 110.107 108.800 0.006 0.000 2.663 214 G HA2 -0.028 3.932 3.960 0.000 0.000 0.686 214 G HA3 -0.028 3.932 3.960 0.000 0.000 0.686 214 G C -0.542 174.367 174.900 0.015 0.000 1.246 214 G CA -0.417 44.668 45.100 -0.026 0.000 0.795 214 G HN 0.151 nan 8.290 nan 0.000 0.627 215 F N -1.112 118.809 119.950 -0.048 0.000 2.789 215 F HA 0.955 5.482 4.527 0.000 0.000 0.319 215 F C 0.782 176.522 175.800 -0.100 0.000 1.168 215 F CA -0.262 57.651 58.000 -0.144 0.000 0.934 215 F CB 1.041 39.893 39.000 -0.247 0.000 1.375 215 F HN 2.511 nan 8.300 nan 0.000 0.480 216 G N 0.477 109.325 108.800 0.080 0.000 2.610 216 G HA2 0.196 4.156 3.960 0.000 0.000 0.304 216 G HA3 0.196 4.156 3.960 0.000 0.000 0.304 216 G C -2.033 172.746 174.900 -0.202 0.000 1.309 216 G CA -0.612 44.525 45.100 0.061 0.000 0.906 216 G HN 1.244 nan 8.290 nan 0.000 0.521 217 H N -1.365 117.756 119.070 0.085 0.000 2.690 217 H HA 0.719 5.275 4.556 0.000 0.000 0.368 217 H C 0.145 175.398 175.328 -0.126 0.000 1.150 217 H CA -0.702 55.334 56.048 -0.020 0.000 1.174 217 H CB 1.614 31.376 29.762 -0.000 0.000 1.684 217 H HN 0.530 nan 8.280 nan 0.000 0.538 218 L N 2.154 123.309 121.223 -0.113 0.000 2.295 218 L HA 0.513 4.853 4.340 0.000 0.000 0.285 218 L C -0.209 176.603 176.870 -0.096 0.000 1.035 218 L CA -0.594 54.089 54.840 -0.261 0.000 0.806 218 L CB 1.212 43.089 42.059 -0.304 0.000 1.214 218 L HN 0.687 nan 8.230 nan 0.000 0.426 219 S N 1.404 117.046 115.700 -0.097 0.000 2.542 219 S HA 0.544 5.014 4.470 0.000 0.000 0.293 219 S C -2.389 172.218 174.600 0.012 0.000 1.089 219 S CA -1.416 56.757 58.200 -0.045 0.000 0.961 219 S CB 2.287 65.457 63.200 -0.050 0.000 1.062 219 S HN 0.285 nan 8.310 nan 0.000 0.483 220 P HA -0.053 nan 4.420 nan 0.000 0.217 220 P C 1.466 178.892 177.300 0.211 0.000 1.150 220 P CA 1.467 64.661 63.100 0.157 0.000 0.832 220 P CB -0.266 31.466 31.700 0.053 0.000 0.787 221 T N -4.943 109.661 114.554 0.084 0.000 3.160 221 T HA 0.207 4.557 4.350 0.000 0.000 0.257 221 T C 1.470 176.170 174.700 0.000 0.000 1.147 221 T CA 0.414 62.552 62.100 0.064 0.000 1.064 221 T CB -1.282 67.596 68.868 0.017 0.000 0.949 221 T HN 0.239 nan 8.240 nan 0.000 0.526 222 G N 2.242 110.939 108.800 -0.173 0.000 2.305 222 G HA2 -0.256 3.704 3.960 0.000 0.000 0.287 222 G HA3 -0.256 3.704 3.960 0.000 0.000 0.287 222 G C 0.349 175.105 174.900 -0.240 0.000 1.036 222 G CA 0.475 45.251 45.100 -0.539 0.000 0.887 222 G HN 1.147 nan 8.290 nan 0.000 0.505 223 T N -2.774 111.698 114.554 -0.137 0.000 3.327 223 T HA 0.600 4.950 4.350 0.000 0.000 0.244 223 T C -0.020 174.649 174.700 -0.051 0.000 1.074 223 T CA 0.364 62.415 62.100 -0.082 0.000 1.156 223 T CB 1.423 70.259 68.868 -0.053 0.000 1.087 223 T HN 0.949 nan 8.240 nan 0.000 0.575 224 T N 0.553 115.093 114.554 -0.024 0.000 2.982 224 T HA 0.341 4.691 4.350 0.000 0.000 0.321 224 T C -1.402 173.395 174.700 0.163 0.000 1.229 224 T CA -0.572 61.564 62.100 0.059 0.000 1.044 224 T CB 1.780 70.694 68.868 0.078 0.000 1.184 224 T HN 0.407 nan 8.240 nan 0.000 0.477 225 E N 2.764 123.063 120.200 0.165 0.000 2.331 225 E HA 0.611 4.961 4.350 0.000 0.000 0.272 225 E C -0.628 176.213 176.600 0.401 0.000 1.036 225 E CA -0.325 56.202 56.400 0.211 0.000 0.864 225 E CB 0.892 30.727 29.700 0.224 0.000 1.035 225 E HN 0.537 nan 8.360 nan 0.000 0.408 226 F N -0.632 119.469 119.950 0.252 0.000 2.842 226 F HA 0.420 4.947 4.527 0.000 0.000 0.319 226 F C -2.215 173.646 175.800 0.100 0.000 1.159 226 F CA -1.273 56.767 58.000 0.067 0.000 0.902 226 F CB 1.072 40.052 39.000 -0.034 0.000 1.311 226 F HN 0.519 nan 8.300 nan 0.000 0.453 227 W N 4.993 126.104 121.300 -0.314 0.000 2.554 227 W HA 0.411 5.071 4.660 0.000 0.000 0.324 227 W C -0.390 176.079 176.519 -0.084 0.000 1.018 227 W CA -0.919 56.231 57.345 -0.325 0.000 1.243 227 W CB 2.104 30.997 29.460 -0.945 0.000 1.345 227 W HN 0.877 nan 8.180 nan 0.000 0.441 228 L N 5.245 126.322 121.223 -0.243 0.000 2.042 228 L HA 0.149 4.489 4.340 0.000 0.000 0.210 228 L C 0.903 177.549 176.870 -0.373 0.000 1.076 228 L CA 2.794 57.525 54.840 -0.183 0.000 0.749 228 L CB -0.735 41.284 42.059 -0.066 0.000 0.893 228 L HN 0.684 nan 8.230 nan 0.000 0.432 229 G N -1.485 106.931 108.800 -0.640 0.000 3.088 229 G HA2 -0.165 3.795 3.960 0.000 0.000 0.620 229 G HA3 -0.165 3.795 3.960 0.000 0.000 0.620 229 G C 0.158 174.763 174.900 -0.491 0.000 1.375 229 G CA -0.046 44.845 45.100 -0.348 0.000 1.016 229 G HN 0.310 nan 8.290 nan 0.000 0.590 230 N N 0.231 118.633 118.700 -0.496 0.000 2.132 230 N HA -0.235 4.505 4.740 0.000 0.000 0.191 230 N C 1.920 176.890 175.510 -0.900 0.000 1.015 230 N CA 1.623 54.116 53.050 -0.928 0.000 0.864 230 N CB 0.069 37.537 38.487 -1.697 0.000 1.006 230 N HN 0.602 nan 8.380 nan 0.000 0.430 231 E N 1.583 121.391 120.200 -0.654 0.000 2.047 231 E HA -0.110 4.240 4.350 0.000 0.000 0.191 231 E C 1.564 178.034 176.600 -0.218 0.000 0.987 231 E CA 1.408 57.663 56.400 -0.243 0.000 0.799 231 E CB 0.108 29.738 29.700 -0.117 0.000 0.752 231 E HN 0.223 nan 8.360 nan 0.000 0.449 232 K N -0.042 120.114 120.400 -0.406 0.000 2.026 232 K HA -0.078 4.242 4.320 0.000 0.000 0.208 232 K C 2.247 178.686 176.600 -0.269 0.000 1.048 232 K CA 1.656 57.636 56.287 -0.512 0.000 0.929 232 K CB -0.280 31.715 32.500 -0.841 0.000 0.713 232 K HN 0.189 nan 8.250 nan 0.000 0.439 233 I N 0.422 120.795 120.570 -0.329 0.000 2.208 233 I HA -0.317 3.853 4.170 0.000 0.000 0.245 233 I C 2.583 178.597 176.117 -0.171 0.000 1.097 233 I CA 1.531 62.652 61.300 -0.299 0.000 1.363 233 I CB -0.487 37.181 38.000 -0.554 0.000 1.051 233 I HN 0.287 nan 8.210 nan 0.000 0.413 234 H N 1.659 120.604 119.070 -0.208 0.000 2.290 234 H HA -0.176 4.380 4.556 0.000 0.000 0.298 234 H C 2.090 177.374 175.328 -0.073 0.000 1.087 234 H CA 1.942 57.936 56.048 -0.089 0.000 1.291 234 H CB -0.418 29.375 29.762 0.052 0.000 1.369 234 H HN 0.194 nan 8.280 nan 0.000 0.492 235 L N -0.289 120.741 121.223 -0.322 0.000 2.017 235 L HA -0.157 4.183 4.340 0.000 0.000 0.208 235 L C 2.695 179.434 176.870 -0.218 0.000 1.073 235 L CA 1.625 56.284 54.840 -0.301 0.000 0.745 235 L CB -0.459 41.565 42.059 -0.058 0.000 0.894 235 L HN 0.315 nan 8.230 nan 0.000 0.432 236 I N -0.294 120.189 120.570 -0.144 0.000 2.361 236 I HA -0.258 3.912 4.170 0.000 0.000 0.251 236 I C 2.454 178.267 176.117 -0.508 0.000 1.133 236 I CA 1.585 62.760 61.300 -0.208 0.000 1.413 236 I CB -0.338 37.595 38.000 -0.111 0.000 1.073 236 I HN 0.339 nan 8.210 nan 0.000 0.424 237 S N -1.178 114.274 115.700 -0.414 0.000 2.524 237 S HA 0.013 4.483 4.470 0.000 0.000 0.216 237 S C 1.291 175.751 174.600 -0.233 0.000 0.987 237 S CA 0.372 58.323 58.200 -0.416 0.000 0.909 237 S CB -0.424 62.670 63.200 -0.176 0.000 0.781 237 S HN 0.481 nan 8.310 nan 0.000 0.521 238 T N 0.119 114.526 114.554 -0.245 0.000 3.316 238 T HA 0.379 4.729 4.350 0.000 0.000 0.253 238 T C -0.373 174.254 174.700 -0.122 0.000 0.995 238 T CA -0.656 61.346 62.100 -0.163 0.000 1.031 238 T CB -0.173 68.575 68.868 -0.201 0.000 1.125 238 T HN 0.293 nan 8.240 nan 0.000 0.539 239 Q N 1.499 121.254 119.800 -0.074 0.000 2.279 239 Q HA 0.387 4.727 4.340 0.000 0.000 0.256 239 Q C 0.197 176.207 176.000 0.017 0.000 0.937 239 Q CA -0.540 55.248 55.803 -0.024 0.000 0.933 239 Q CB 1.346 30.090 28.738 0.011 0.000 1.189 239 Q HN 0.492 nan 8.270 nan 0.000 0.417 240 S N 2.416 118.123 115.700 0.012 0.000 3.074 240 S HA 0.007 4.477 4.470 0.000 0.000 0.359 240 S C 0.487 175.110 174.600 0.037 0.000 1.207 240 S CA 0.604 58.817 58.200 0.022 0.000 1.061 240 S CB -0.416 62.794 63.200 0.017 0.000 0.769 240 S HN 0.886 nan 8.310 nan 0.000 0.512 241 A N 4.814 127.661 122.820 0.044 0.000 2.519 241 A HA -0.164 4.156 4.320 0.000 0.000 0.297 241 A C 0.259 177.886 177.584 0.072 0.000 1.472 241 A CA 1.216 53.285 52.037 0.053 0.000 0.739 241 A CB -2.234 16.790 19.000 0.040 0.000 1.096 241 A HN 1.035 nan 8.150 nan 0.000 0.414 242 I N 0.959 121.593 120.570 0.107 0.000 2.796 242 I HA 0.208 4.379 4.170 0.000 0.000 0.277 242 I C -2.240 174.016 176.117 0.231 0.000 1.331 242 I CA -1.693 59.699 61.300 0.154 0.000 0.983 242 I CB 1.543 39.666 38.000 0.205 0.000 1.410 242 I HN 0.248 nan 8.210 nan 0.000 0.561 243 P HA 0.018 nan 4.420 nan 0.000 0.264 243 P C -1.234 176.214 177.300 0.247 0.000 1.193 243 P CA 0.579 63.797 63.100 0.197 0.000 0.763 243 P CB 0.753 32.550 31.700 0.162 0.000 0.810 244 Y N 1.368 121.749 120.300 0.136 0.000 2.567 244 Y HA 0.596 5.146 4.550 0.000 0.000 0.333 244 Y C 0.376 176.408 175.900 0.220 0.000 1.106 244 Y CA -0.530 57.678 58.100 0.180 0.000 1.157 244 Y CB 2.126 40.714 38.460 0.212 0.000 1.277 244 Y HN 0.497 nan 8.280 nan 0.000 0.490 245 A N 2.104 125.105 122.820 0.302 0.000 2.401 245 A HA 0.703 5.023 4.320 0.000 0.000 0.310 245 A C -2.174 175.562 177.584 0.253 0.000 1.075 245 A CA -0.664 51.540 52.037 0.278 0.000 0.746 245 A CB 1.306 20.460 19.000 0.256 0.000 1.277 245 A HN 0.615 nan 8.150 nan 0.000 0.425 246 L N 1.505 122.831 121.223 0.172 0.000 2.313 246 L HA 0.777 5.117 4.340 0.000 0.000 0.283 246 L C -0.066 176.877 176.870 0.121 0.000 1.013 246 L CA -0.286 54.538 54.840 -0.027 0.000 0.816 246 L CB 1.305 43.122 42.059 -0.403 0.000 1.236 246 L HN 0.778 nan 8.230 nan 0.000 0.419 247 R N 4.003 124.556 120.500 0.089 0.000 2.514 247 R HA 0.815 5.155 4.340 0.000 0.000 0.301 247 R C -1.830 174.340 176.300 -0.217 0.000 0.962 247 R CA -0.654 55.405 56.100 -0.069 0.000 0.882 247 R CB 1.780 31.903 30.300 -0.296 0.000 1.143 247 R HN 0.576 nan 8.270 nan 0.000 0.452 248 V N 3.838 123.600 119.914 -0.253 0.000 2.487 248 V HA 0.356 4.476 4.120 0.000 0.000 0.298 248 V C -0.686 175.123 176.094 -0.474 0.000 1.028 248 V CA -0.632 61.437 62.300 -0.385 0.000 0.860 248 V CB 1.771 33.300 31.823 -0.490 0.000 0.991 248 V HN 0.851 nan 8.190 nan 0.000 0.427 249 E N 4.855 124.773 120.200 -0.469 0.000 2.199 249 E HA 0.587 4.937 4.350 0.000 0.000 0.265 249 E C -1.496 174.832 176.600 -0.454 0.000 0.882 249 E CA -0.718 55.408 56.400 -0.457 0.000 0.759 249 E CB 2.117 31.584 29.700 -0.390 0.000 1.148 249 E HN 0.313 nan 8.360 nan 0.000 0.412 250 L N 1.829 122.744 121.223 -0.514 0.000 2.319 250 L HA 0.548 4.888 4.340 0.000 0.000 0.267 250 L C -0.228 176.460 176.870 -0.304 0.000 1.011 250 L CA -0.530 54.061 54.840 -0.416 0.000 0.818 250 L CB 1.540 43.314 42.059 -0.475 0.000 1.316 250 L HN 0.682 nan 8.230 nan 0.000 0.432 251 E N 0.997 121.130 120.200 -0.111 0.000 2.317 251 E HA 0.236 4.586 4.350 0.000 0.000 0.270 251 E C -1.254 175.383 176.600 0.060 0.000 0.899 251 E CA -0.539 55.855 56.400 -0.010 0.000 0.814 251 E CB 1.566 31.195 29.700 -0.118 0.000 1.296 251 E HN 0.738 nan 8.360 nan 0.000 0.404 252 D N 1.854 122.453 120.400 0.332 0.000 2.372 252 D HA -0.048 4.592 4.640 0.000 0.000 0.243 252 D C 0.338 176.703 176.300 0.108 0.000 1.297 252 D CA -0.059 54.124 54.000 0.305 0.000 0.958 252 D CB 0.395 41.426 40.800 0.385 0.000 1.114 252 D HN 0.475 nan 8.370 nan 0.000 0.496 253 W N -1.402 120.029 121.300 0.218 0.000 3.345 253 W HA 0.212 4.872 4.660 0.000 0.000 0.282 253 W C 0.645 177.236 176.519 0.120 0.000 1.302 253 W CA -0.377 57.050 57.345 0.136 0.000 1.724 253 W CB -0.311 29.223 29.460 0.123 0.000 1.104 253 W HN 0.240 nan 8.180 nan 0.000 0.694 254 N N -0.059 118.816 118.700 0.292 0.000 2.235 254 N HA 0.147 4.887 4.740 0.000 0.000 0.209 254 N C 1.612 177.201 175.510 0.132 0.000 1.122 254 N CA 0.876 54.034 53.050 0.180 0.000 0.845 254 N CB 0.450 39.011 38.487 0.122 0.000 1.004 254 N HN 0.187 nan 8.380 nan 0.000 0.499 255 G N 1.055 109.930 108.800 0.124 0.000 2.179 255 G HA2 -0.331 3.629 3.960 0.000 0.000 0.260 255 G HA3 -0.331 3.629 3.960 0.000 0.000 0.260 255 G C 0.231 175.187 174.900 0.093 0.000 0.977 255 G CA -0.087 45.062 45.100 0.081 0.000 0.641 255 G HN 0.342 nan 8.290 nan 0.000 0.533 256 R N 1.018 121.611 120.500 0.154 0.000 2.410 256 R HA 0.577 4.917 4.340 0.000 0.000 0.288 256 R C 0.609 177.073 176.300 0.272 0.000 1.051 256 R CA 0.567 56.794 56.100 0.210 0.000 1.021 256 R CB 0.897 31.358 30.300 0.269 0.000 1.032 256 R HN 0.401 nan 8.270 nan 0.000 0.481 257 T N -1.600 113.032 114.554 0.131 0.000 2.916 257 T HA 0.688 5.038 4.350 0.000 0.000 0.292 257 T C -0.371 174.164 174.700 -0.275 0.000 1.064 257 T CA -0.832 61.219 62.100 -0.081 0.000 1.011 257 T CB 1.908 70.695 68.868 -0.134 0.000 1.152 257 T HN 0.608 nan 8.240 nan 0.000 0.510 258 S N -0.080 115.241 115.700 -0.631 0.000 2.625 258 S HA 0.894 5.364 4.470 0.000 0.000 0.271 258 S C -0.653 173.580 174.600 -0.611 0.000 1.161 258 S CA -0.558 57.214 58.200 -0.713 0.000 0.820 258 S CB 1.479 63.828 63.200 -1.417 0.000 1.137 258 S HN 1.568 nan 8.310 nan 0.000 0.470 259 T N -2.451 111.828 114.554 -0.459 0.000 2.864 259 T HA 0.887 5.237 4.350 0.000 0.000 0.299 259 T C -1.011 173.535 174.700 -0.256 0.000 1.166 259 T CA -0.609 61.258 62.100 -0.387 0.000 1.007 259 T CB 1.359 70.041 68.868 -0.310 0.000 1.219 259 T HN 1.988 nan 8.240 nan 0.000 0.506 260 A N 1.546 124.238 122.820 -0.214 0.000 2.429 260 A HA 0.690 5.010 4.320 0.000 0.000 0.289 260 A C -1.494 176.028 177.584 -0.103 0.000 1.043 260 A CA -0.801 51.233 52.037 -0.004 0.000 0.722 260 A CB 1.230 20.359 19.000 0.216 0.000 1.243 260 A HN 0.791 nan 8.150 nan 0.000 0.415 261 D N 0.416 120.654 120.400 -0.269 0.000 2.272 261 D HA 0.633 5.273 4.640 0.000 0.000 0.247 261 D C -1.371 174.608 176.300 -0.535 0.000 0.990 261 D CA 0.381 54.232 54.000 -0.248 0.000 0.931 261 D CB 1.265 41.972 40.800 -0.154 0.000 1.195 261 D HN 0.413 nan 8.370 nan 0.000 0.477 262 Y N -0.060 120.240 120.300 0.001 0.000 2.331 262 Y HA 0.491 5.041 4.550 0.000 0.000 0.326 262 Y C 0.148 175.998 175.900 -0.082 0.000 1.020 262 Y CA -1.049 57.009 58.100 -0.070 0.000 1.136 262 Y CB 1.739 40.114 38.460 -0.142 0.000 1.157 262 Y HN 0.392 nan 8.280 nan 0.000 0.444 263 A N 3.076 125.755 122.820 -0.235 0.000 2.340 263 A HA 0.607 4.927 4.320 0.000 0.000 0.268 263 A C 0.249 177.627 177.584 -0.344 0.000 1.100 263 A CA -0.429 51.300 52.037 -0.512 0.000 0.803 263 A CB 0.118 18.384 19.000 -1.224 0.000 1.043 263 A HN 0.909 nan 8.150 nan 0.000 0.488 264 M N 0.349 119.761 119.600 -0.312 0.000 2.353 264 M HA -0.155 4.325 4.480 0.000 0.000 0.202 264 M C -0.435 175.944 176.300 0.131 0.000 0.434 264 M CA 0.370 55.619 55.300 -0.086 0.000 0.477 264 M CB -2.201 30.319 32.600 -0.134 0.000 1.592 264 M HN 0.689 nan 8.290 nan 0.000 0.895 265 F N 1.274 121.282 119.950 0.096 0.000 2.471 265 F HA 0.573 5.100 4.527 0.000 0.000 0.353 265 F C 0.639 176.496 175.800 0.094 0.000 1.113 265 F CA 0.484 58.566 58.000 0.138 0.000 1.262 265 F CB 0.528 39.643 39.000 0.193 0.000 1.146 265 F HN 0.217 nan 8.300 nan 0.000 0.578 266 K N 3.277 123.150 120.400 -0.878 0.000 2.579 266 K HA 0.654 4.974 4.320 0.000 0.000 0.284 266 K C -1.962 174.148 176.600 -0.816 0.000 0.990 266 K CA -1.024 54.870 56.287 -0.654 0.000 0.880 266 K CB 2.576 34.923 32.500 -0.255 0.000 1.488 266 K HN 0.377 nan 8.250 nan 0.000 0.425 267 V N 1.198 120.878 119.914 -0.390 0.000 2.612 267 V HA 0.406 4.526 4.120 0.000 0.000 0.301 267 V C 0.195 176.358 176.094 0.115 0.000 1.059 267 V CA -0.840 61.366 62.300 -0.156 0.000 0.886 267 V CB 1.780 33.556 31.823 -0.078 0.000 1.007 267 V HN 0.947 nan 8.190 nan 0.000 0.426 268 G N 5.340 114.188 108.800 0.080 0.000 2.651 268 G HA2 0.494 4.454 3.960 0.000 0.000 0.260 268 G HA3 0.494 4.454 3.960 0.000 0.000 0.260 268 G C -2.430 172.333 174.900 -0.229 0.000 1.216 268 G CA -0.905 44.196 45.100 0.002 0.000 0.913 268 G HN 0.533 nan 8.290 nan 0.000 0.535 269 P HA 0.089 nan 4.420 nan 0.000 0.274 269 P C 0.422 177.293 177.300 -0.716 0.000 1.246 269 P CA -0.187 62.433 63.100 -0.800 0.000 0.795 269 P CB 1.478 32.873 31.700 -0.509 0.000 1.006 270 E N 1.317 120.960 120.200 -0.929 0.000 2.160 270 E HA -0.226 4.124 4.350 0.000 0.000 0.195 270 E C 1.909 178.287 176.600 -0.370 0.000 0.991 270 E CA 1.512 57.322 56.400 -0.982 0.000 0.810 270 E CB -0.543 28.893 29.700 -0.440 0.000 0.742 270 E HN 0.475 nan 8.360 nan 0.000 0.466 271 A N 1.025 123.686 122.820 -0.266 0.000 1.917 271 A HA -0.229 4.091 4.320 0.000 0.000 0.219 271 A C 1.801 179.302 177.584 -0.138 0.000 1.182 271 A CA 1.954 53.898 52.037 -0.156 0.000 0.633 271 A CB -0.399 18.530 19.000 -0.119 0.000 0.819 271 A HN 0.358 nan 8.150 nan 0.000 0.448 272 D N -0.894 119.414 120.400 -0.154 0.000 2.722 272 D HA 0.167 4.808 4.640 0.000 0.000 0.239 272 D C -0.208 176.065 176.300 -0.044 0.000 1.249 272 D CA -0.191 53.757 54.000 -0.087 0.000 0.830 272 D CB -0.305 40.455 40.800 -0.067 0.000 1.025 272 D HN 0.087 nan 8.370 nan 0.000 0.486 273 K N 1.019 121.386 120.400 -0.054 0.000 3.071 273 K HA -0.269 4.051 4.320 0.000 0.000 0.262 273 K C -0.593 176.192 176.600 0.308 0.000 0.977 273 K CA 0.422 56.810 56.287 0.168 0.000 0.721 273 K CB -2.539 30.062 32.500 0.170 0.000 1.293 273 K HN 0.533 nan 8.250 nan 0.000 0.475 274 Y N -1.502 118.911 120.300 0.189 0.000 2.980 274 Y HA -0.303 4.247 4.550 0.000 0.000 0.199 274 Y C 1.051 177.131 175.900 0.299 0.000 1.319 274 Y CA 1.140 59.313 58.100 0.122 0.000 0.877 274 Y CB -1.491 36.952 38.460 -0.029 0.000 1.259 274 Y HN 0.333 nan 8.280 nan 0.000 0.437 275 R N 1.266 121.931 120.500 0.276 0.000 2.442 275 R HA 0.382 4.722 4.340 0.000 0.000 0.291 275 R C -0.159 176.163 176.300 0.037 0.000 1.069 275 R CA -0.734 55.493 56.100 0.211 0.000 1.022 275 R CB 0.456 30.798 30.300 0.070 0.000 0.976 275 R HN 0.383 nan 8.270 nan 0.000 0.443 276 L N 4.362 125.471 121.223 -0.191 0.000 2.305 276 L HA 0.347 4.687 4.340 0.000 0.000 0.281 276 L C -0.529 176.092 176.870 -0.415 0.000 1.085 276 L CA 0.568 55.008 54.840 -0.666 0.000 0.813 276 L CB 1.518 42.678 42.059 -1.498 0.000 1.157 276 L HN 0.896 nan 8.230 nan 0.000 0.436 277 T N 1.965 116.290 114.554 -0.381 0.000 2.894 277 T HA 0.746 5.096 4.350 0.000 0.000 0.309 277 T C -1.141 173.510 174.700 -0.081 0.000 1.208 277 T CA -0.495 61.455 62.100 -0.250 0.000 1.016 277 T CB 1.496 70.247 68.868 -0.195 0.000 1.192 277 T HN 0.788 nan 8.240 nan 0.000 0.491 278 Y N -0.723 119.523 120.300 -0.091 0.000 2.573 278 Y HA 0.765 5.315 4.550 0.000 0.000 0.328 278 Y C 0.625 176.550 175.900 0.042 0.000 1.170 278 Y CA -0.912 57.189 58.100 0.002 0.000 1.078 278 Y CB 0.607 39.146 38.460 0.132 0.000 1.341 278 Y HN 0.801 nan 8.280 nan 0.000 0.459 279 A N 2.202 125.127 122.820 0.174 0.000 1.855 279 A HA 0.254 4.574 4.320 0.000 0.000 0.215 279 A C 0.020 177.846 177.584 0.404 0.000 1.191 279 A CA 2.400 54.546 52.037 0.183 0.000 0.613 279 A CB -0.712 18.383 19.000 0.158 0.000 0.829 279 A HN 1.237 nan 8.150 nan 0.000 0.442 280 Y N -5.851 114.722 120.300 0.455 0.000 2.750 280 Y HA 0.599 5.149 4.550 0.000 0.000 0.335 280 Y C -0.904 175.320 175.900 0.539 0.000 1.252 280 Y CA -2.442 55.958 58.100 0.500 0.000 1.064 280 Y CB 0.271 38.888 38.460 0.261 0.000 1.321 280 Y HN 0.073 nan 8.280 nan 0.000 0.451 281 F N 2.586 122.824 119.950 0.481 0.000 2.404 281 F HA 0.672 5.199 4.527 0.000 0.000 0.359 281 F C 0.755 176.653 175.800 0.163 0.000 1.134 281 F CA -1.076 56.985 58.000 0.103 0.000 1.160 281 F CB 0.990 40.075 39.000 0.142 0.000 1.186 281 F HN 0.779 nan 8.300 nan 0.000 0.526 282 A N 4.935 127.509 122.820 -0.410 0.000 2.258 282 A HA 0.453 4.773 4.320 0.000 0.000 0.206 282 A C 1.217 178.439 177.584 -0.603 0.000 1.222 282 A CA 0.620 52.504 52.037 -0.256 0.000 0.822 282 A CB -1.595 17.336 19.000 -0.116 0.000 0.804 282 A HN 1.702 nan 8.150 nan 0.000 0.483 283 G N -2.651 105.230 108.800 -1.533 0.000 2.730 283 G HA2 0.481 4.441 3.960 0.000 0.000 0.686 283 G HA3 0.481 4.441 3.960 0.000 0.000 0.686 283 G C 0.114 174.540 174.900 -0.791 0.000 1.343 283 G CA -0.454 43.921 45.100 -1.208 0.000 0.826 283 G HN 2.312 nan 8.290 nan 0.000 0.582 284 G N -0.042 108.634 108.800 -0.206 0.000 2.238 284 G HA2 0.590 4.550 3.960 0.000 0.000 0.276 284 G HA3 0.590 4.550 3.960 0.000 0.000 0.276 284 G C 0.181 175.148 174.900 0.112 0.000 1.744 284 G CA 0.617 45.701 45.100 -0.027 0.000 0.912 284 G HN 1.769 nan 8.290 nan 0.000 0.744 285 D N 0.398 120.806 120.400 0.014 0.000 2.403 285 D HA 0.084 4.724 4.640 0.000 0.000 0.227 285 D C 1.668 177.964 176.300 -0.006 0.000 0.995 285 D CA 1.007 55.032 54.000 0.041 0.000 0.928 285 D CB 0.218 41.028 40.800 0.017 0.000 0.887 285 D HN 0.679 nan 8.370 nan 0.000 0.529 286 A N -0.106 122.667 122.820 -0.079 0.000 2.147 286 A HA 0.538 4.858 4.320 0.000 0.000 0.211 286 A C 1.283 179.032 177.584 0.275 0.000 1.160 286 A CA 0.556 52.468 52.037 -0.208 0.000 0.781 286 A CB -0.189 18.534 19.000 -0.461 0.000 0.842 286 A HN 0.654 nan 8.150 nan 0.000 0.475 287 G N -0.286 108.696 108.800 0.304 0.000 2.719 287 G HA2 -0.041 3.919 3.960 0.000 0.000 0.686 287 G HA3 -0.041 3.919 3.960 0.000 0.000 0.686 287 G C -0.701 174.221 174.900 0.036 0.000 1.201 287 G CA -0.109 45.122 45.100 0.217 0.000 0.768 287 G HN 0.298 nan 8.290 nan 0.000 0.629 288 D N 1.520 121.611 120.400 -0.514 0.000 2.608 288 D HA 0.503 5.143 4.640 0.000 0.000 0.224 288 D C 1.650 177.718 176.300 -0.387 0.000 1.123 288 D CA 0.793 54.266 54.000 -0.879 0.000 1.030 288 D CB 0.165 40.142 40.800 -1.372 0.000 1.093 288 D HN 0.904 nan 8.370 nan 0.000 0.497 289 A N 2.366 124.813 122.820 -0.622 0.000 1.972 289 A HA -0.173 4.147 4.320 0.000 0.000 0.219 289 A C 1.634 179.043 177.584 -0.292 0.000 1.169 289 A CA 0.733 52.251 52.037 -0.864 0.000 0.635 289 A CB -0.617 17.057 19.000 -2.209 0.000 0.810 289 A HN 0.473 nan 8.150 nan 0.000 0.446 290 F N 0.164 119.986 119.950 -0.213 0.000 2.451 290 F HA -0.063 4.464 4.527 0.000 0.000 0.299 290 F C 1.779 177.735 175.800 0.259 0.000 1.101 290 F CA 0.967 59.041 58.000 0.123 0.000 1.436 290 F CB -0.810 38.211 39.000 0.034 0.000 1.074 290 F HN 0.367 nan 8.300 nan 0.000 0.553 291 D N -0.458 120.148 120.400 0.344 0.000 2.363 291 D HA 0.230 4.870 4.640 0.000 0.000 0.220 291 D C 0.955 177.373 176.300 0.198 0.000 0.994 291 D CA 1.086 55.243 54.000 0.262 0.000 0.890 291 D CB 0.089 40.992 40.800 0.172 0.000 0.906 291 D HN 0.281 nan 8.370 nan 0.000 0.530 292 G N -1.165 107.769 108.800 0.224 0.000 2.663 292 G HA2 -0.004 3.956 3.960 0.000 0.000 0.686 292 G HA3 -0.004 3.956 3.960 0.000 0.000 0.686 292 G C -0.983 174.053 174.900 0.226 0.000 1.246 292 G CA -0.493 44.730 45.100 0.205 0.000 0.795 292 G HN 0.141 nan 8.290 nan 0.000 0.627 293 F N 0.302 120.246 119.950 -0.010 0.000 2.679 293 F HA 0.767 5.294 4.527 0.000 0.000 0.341 293 F C -0.503 175.180 175.800 -0.195 0.000 1.095 293 F CA -1.067 56.816 58.000 -0.196 0.000 1.004 293 F CB 2.465 41.175 39.000 -0.483 0.000 1.388 293 F HN 0.559 nan 8.300 nan 0.000 0.505 294 D N 1.248 120.898 120.400 -1.251 0.000 2.432 294 D HA 0.260 4.900 4.640 0.000 0.000 0.265 294 D C -0.152 175.649 176.300 -0.832 0.000 1.160 294 D CA -0.059 53.474 54.000 -0.779 0.000 0.911 294 D CB -0.129 40.307 40.800 -0.607 0.000 1.052 294 D HN 0.266 nan 8.370 nan 0.000 0.508 295 F N 1.551 121.405 119.950 -0.159 0.000 2.748 295 F HA 0.200 4.727 4.527 0.000 0.000 0.299 295 F C 2.383 178.177 175.800 -0.009 0.000 1.154 295 F CA 0.815 58.827 58.000 0.019 0.000 1.446 295 F CB 0.193 39.266 39.000 0.121 0.000 1.112 295 F HN 0.592 nan 8.300 nan 0.000 0.584 296 G N -0.351 108.490 108.800 0.069 0.000 2.347 296 G HA2 -0.328 3.632 3.960 0.000 0.000 0.247 296 G HA3 -0.328 3.632 3.960 0.000 0.000 0.247 296 G C 0.928 175.883 174.900 0.092 0.000 1.037 296 G CA 0.435 45.564 45.100 0.049 0.000 0.622 296 G HN 0.331 nan 8.290 nan 0.000 0.521 297 D N 1.590 122.078 120.400 0.147 0.000 2.400 297 D HA 0.263 4.903 4.640 0.000 0.000 0.242 297 D C 0.552 176.917 176.300 0.109 0.000 1.077 297 D CA 1.546 55.618 54.000 0.120 0.000 0.943 297 D CB 0.076 40.949 40.800 0.121 0.000 0.882 297 D HN 0.690 nan 8.370 nan 0.000 0.529 298 D N -2.583 117.883 120.400 0.109 0.000 2.884 298 D HA 0.037 4.677 4.640 0.000 0.000 0.255 298 D C -2.383 173.968 176.300 0.086 0.000 1.142 298 D CA -0.829 53.237 54.000 0.111 0.000 0.726 298 D CB 1.070 41.971 40.800 0.170 0.000 1.436 298 D HN -0.342 nan 8.370 nan 0.000 0.441 299 P HA 0.109 nan 4.420 nan 0.000 0.230 299 P C 0.050 177.348 177.300 -0.003 0.000 1.158 299 P CA 0.535 63.647 63.100 0.019 0.000 0.769 299 P CB 0.352 32.057 31.700 0.009 0.000 0.807 300 S N -1.196 114.527 115.700 0.038 0.000 2.663 300 S HA 0.076 4.546 4.470 0.000 0.000 0.243 300 S C 0.947 175.560 174.600 0.021 0.000 1.009 300 S CA -0.292 57.869 58.200 -0.066 0.000 0.988 300 S CB -0.236 62.810 63.200 -0.255 0.000 0.896 300 S HN 0.121 nan 8.310 nan 0.000 0.502 301 D N 2.769 123.247 120.400 0.130 0.000 2.126 301 D HA -0.184 4.456 4.640 0.000 0.000 0.190 301 D C 1.901 178.301 176.300 0.167 0.000 1.001 301 D CA 1.345 55.474 54.000 0.214 0.000 0.841 301 D CB -0.021 40.891 40.800 0.186 0.000 0.949 301 D HN 0.203 nan 8.370 nan 0.000 0.446 302 K N 0.178 120.621 120.400 0.072 0.000 2.063 302 K HA -0.149 4.171 4.320 0.000 0.000 0.208 302 K C 1.921 178.570 176.600 0.081 0.000 1.048 302 K CA 0.753 57.081 56.287 0.069 0.000 0.928 302 K CB -0.676 31.842 32.500 0.030 0.000 0.713 302 K HN 0.076 nan 8.250 nan 0.000 0.442 303 F N -0.662 119.181 119.950 -0.177 0.000 2.325 303 F HA 0.047 4.574 4.527 0.000 0.000 0.299 303 F C 0.802 176.431 175.800 -0.285 0.000 1.090 303 F CA 0.745 58.561 58.000 -0.308 0.000 1.392 303 F CB 0.139 38.811 39.000 -0.546 0.000 1.053 303 F HN -0.052 nan 8.300 nan 0.000 0.521 304 F N -0.413 119.552 119.950 0.025 0.000 2.639 304 F HA 0.211 4.738 4.527 0.000 0.000 0.300 304 F C 1.439 177.185 175.800 -0.090 0.000 1.109 304 F CA 0.395 58.346 58.000 -0.081 0.000 1.335 304 F CB -0.773 38.217 39.000 -0.017 0.000 1.014 304 F HN -0.001 nan 8.300 nan 0.000 0.537 305 T N -4.223 110.383 114.554 0.087 0.000 3.328 305 T HA 0.180 4.530 4.350 0.000 0.000 0.305 305 T C 0.421 175.103 174.700 -0.029 0.000 0.939 305 T CA -0.062 62.085 62.100 0.078 0.000 0.950 305 T CB -0.648 68.425 68.868 0.342 0.000 1.182 305 T HN 0.016 nan 8.240 nan 0.000 0.545 306 S N 0.682 116.331 115.700 -0.085 0.000 2.601 306 S HA 0.491 4.961 4.470 0.000 0.000 0.271 306 S C 0.208 174.694 174.600 -0.190 0.000 1.305 306 S CA -0.372 57.822 58.200 -0.009 0.000 1.022 306 S CB 0.911 64.096 63.200 -0.024 0.000 0.940 306 S HN 0.434 nan 8.310 nan 0.000 0.525 307 H N -0.096 119.025 119.070 0.085 0.000 3.058 307 H HA 0.352 4.908 4.556 0.000 0.000 0.258 307 H C 0.461 175.675 175.328 -0.190 0.000 1.015 307 H CA -0.290 55.731 56.048 -0.044 0.000 1.210 307 H CB -0.036 29.633 29.762 -0.156 0.000 1.481 307 H HN 0.730 nan 8.280 nan 0.000 0.492 308 N N 0.533 119.211 118.700 -0.036 0.000 2.454 308 N HA 0.129 4.869 4.740 0.000 0.000 0.260 308 N C 1.015 176.401 175.510 -0.207 0.000 1.218 308 N CA 0.976 53.886 53.050 -0.233 0.000 0.904 308 N CB 0.303 38.497 38.487 -0.488 0.000 1.065 308 N HN 0.549 nan 8.380 nan 0.000 0.462 309 G N 2.597 111.263 108.800 -0.223 0.000 2.253 309 G HA2 -0.255 3.705 3.960 0.000 0.000 0.251 309 G HA3 -0.255 3.705 3.960 0.000 0.000 0.251 309 G C 0.241 175.100 174.900 -0.069 0.000 0.998 309 G CA -0.076 44.939 45.100 -0.141 0.000 0.621 309 G HN 0.476 nan 8.290 nan 0.000 0.524 310 M N 1.191 120.761 119.600 -0.049 0.000 2.248 310 M HA 0.314 4.794 4.480 0.000 0.000 0.337 310 M C 1.009 177.439 176.300 0.216 0.000 1.121 310 M CA 0.419 55.759 55.300 0.066 0.000 1.155 310 M CB 0.302 32.967 32.600 0.108 0.000 1.514 310 M HN 0.398 nan 8.290 nan 0.000 0.452 311 Q N 0.346 120.291 119.800 0.240 0.000 2.185 311 Q HA 0.452 4.792 4.340 0.000 0.000 0.225 311 Q C -1.132 175.116 176.000 0.414 0.000 0.983 311 Q CA -0.600 55.406 55.803 0.339 0.000 0.950 311 Q CB 1.099 29.956 28.738 0.199 0.000 1.176 311 Q HN 0.486 nan 8.270 nan 0.000 0.510 312 F N 0.366 120.454 119.950 0.229 0.000 2.394 312 F HA 0.283 4.810 4.527 0.000 0.000 0.340 312 F C -0.446 175.467 175.800 0.189 0.000 1.105 312 F CA 0.050 58.031 58.000 -0.031 0.000 1.124 312 F CB 1.245 40.142 39.000 -0.171 0.000 1.145 312 F HN 0.253 nan 8.300 nan 0.000 0.505 313 S N 2.220 117.685 115.700 -0.392 0.000 2.536 313 S HA 0.679 5.149 4.470 0.000 0.000 0.287 313 S C -0.590 173.853 174.600 -0.262 0.000 1.101 313 S CA -0.736 57.383 58.200 -0.135 0.000 0.950 313 S CB 1.869 65.004 63.200 -0.110 0.000 1.056 313 S HN 0.773 nan 8.310 nan 0.000 0.481 314 T N -0.564 113.984 114.554 -0.009 0.000 2.896 314 T HA 0.438 4.788 4.350 0.000 0.000 0.297 314 T C 1.232 175.934 174.700 0.004 0.000 1.108 314 T CA -1.053 61.042 62.100 -0.007 0.000 1.004 314 T CB 0.847 69.787 68.868 0.119 0.000 1.159 314 T HN 0.870 nan 8.240 nan 0.000 0.499 315 W N 2.621 123.956 121.300 0.058 0.000 2.296 315 W HA -0.191 4.469 4.660 0.000 0.000 0.296 315 W C 0.279 176.819 176.519 0.035 0.000 1.220 315 W CA 1.958 59.326 57.345 0.038 0.000 1.223 315 W CB -0.693 28.794 29.460 0.046 0.000 1.139 315 W HN 0.796 nan 8.180 nan 0.000 0.534 316 D N -0.178 119.778 120.400 -0.740 0.000 2.463 316 D HA 0.068 4.708 4.640 0.000 0.000 0.224 316 D C -0.624 175.439 176.300 -0.395 0.000 1.174 316 D CA -0.257 53.277 54.000 -0.778 0.000 0.829 316 D CB -1.020 38.802 40.800 -1.630 0.000 0.993 316 D HN 0.350 nan 8.370 nan 0.000 0.497 317 N N 0.576 119.126 118.700 -0.250 0.000 3.153 317 N HA -0.009 4.731 4.740 0.000 0.000 0.208 317 N C -1.791 173.614 175.510 -0.175 0.000 1.462 317 N CA -0.349 52.531 53.050 -0.284 0.000 0.754 317 N CB 0.730 38.928 38.487 -0.482 0.000 1.558 317 N HN -0.113 nan 8.380 nan 0.000 0.605 318 D N 1.281 121.604 120.400 -0.128 0.000 2.343 318 D HA 0.174 4.814 4.640 0.000 0.000 0.255 318 D C -0.139 176.111 176.300 -0.084 0.000 1.187 318 D CA 0.491 54.445 54.000 -0.078 0.000 0.875 318 D CB 0.675 41.438 40.800 -0.061 0.000 1.136 318 D HN 0.634 nan 8.370 nan 0.000 0.469 319 N N 2.165 120.838 118.700 -0.044 0.000 2.116 319 N HA 0.017 4.757 4.740 0.000 0.000 0.230 319 N C -0.784 174.734 175.510 0.014 0.000 1.326 319 N CA -0.483 52.555 53.050 -0.020 0.000 0.867 319 N CB 0.782 39.275 38.487 0.010 0.000 1.174 319 N HN 0.465 nan 8.380 nan 0.000 0.506 320 D N 0.397 120.809 120.400 0.020 0.000 2.358 320 D HA 0.051 4.691 4.640 0.000 0.000 0.244 320 D C 0.182 176.519 176.300 0.063 0.000 1.163 320 D CA -0.094 53.936 54.000 0.051 0.000 0.945 320 D CB 0.725 41.575 40.800 0.084 0.000 1.152 320 D HN -0.282 nan 8.370 nan 0.000 0.451 321 K N 0.935 121.378 120.400 0.073 0.000 2.758 321 K HA 0.230 4.550 4.320 0.000 0.000 0.250 321 K C -1.032 175.654 176.600 0.143 0.000 1.268 321 K CA -0.407 55.931 56.287 0.084 0.000 1.228 321 K CB -0.977 31.568 32.500 0.074 0.000 1.715 321 K HN 0.425 nan 8.250 nan 0.000 0.334 322 F N 0.740 120.643 119.950 -0.078 0.000 2.604 322 F HA 0.112 4.639 4.527 0.000 0.000 0.316 322 F C 1.106 176.856 175.800 -0.084 0.000 1.136 322 F CA -1.772 56.159 58.000 -0.116 0.000 0.989 322 F CB 1.394 40.312 39.000 -0.136 0.000 1.258 322 F HN 0.288 nan 8.300 nan 0.000 0.451 323 E N 2.599 122.550 120.200 -0.415 0.000 2.171 323 E HA 0.005 4.355 4.350 0.000 0.000 0.197 323 E C 0.898 177.003 176.600 -0.824 0.000 0.997 323 E CA 1.245 57.344 56.400 -0.503 0.000 0.810 323 E CB -0.063 29.444 29.700 -0.322 0.000 0.738 323 E HN 0.670 nan 8.360 nan 0.000 0.467 324 G N 0.831 108.480 108.800 -1.918 0.000 2.641 324 G HA2 0.179 4.139 3.960 0.000 0.000 0.239 324 G HA3 0.179 4.139 3.960 0.000 0.000 0.239 324 G C -0.897 173.663 174.900 -0.566 0.000 1.402 324 G CA -0.569 43.772 45.100 -1.265 0.000 1.046 324 G HN 0.229 nan 8.290 nan 0.000 0.565 325 N N -1.198 117.407 118.700 -0.157 0.000 2.746 325 N HA 0.209 4.949 4.740 0.000 0.000 0.250 325 N C 1.030 176.607 175.510 0.112 0.000 1.146 325 N CA -0.744 52.319 53.050 0.020 0.000 0.828 325 N CB 0.638 39.134 38.487 0.016 0.000 1.158 325 N HN 0.326 nan 8.380 nan 0.000 0.519 326 c N 1.656 120.370 118.600 0.189 0.000 2.367 326 c HA -0.243 4.327 4.570 0.000 0.000 0.276 326 c C 2.811 176.900 174.090 -0.002 0.000 1.195 326 c CA 1.585 57.949 56.329 0.058 0.000 1.756 326 c CB -1.239 41.281 42.510 0.017 0.000 2.046 326 c HN 0.888 nan 8.230 nan 0.000 0.453 327 A N -0.101 122.727 122.820 0.013 0.000 1.883 327 A HA -0.276 4.044 4.320 0.000 0.000 0.217 327 A C 2.087 179.735 177.584 0.107 0.000 1.186 327 A CA 2.098 54.153 52.037 0.029 0.000 0.624 327 A CB -0.780 18.221 19.000 0.001 0.000 0.822 327 A HN 0.746 nan 8.150 nan 0.000 0.444 328 E N -0.751 119.528 120.200 0.131 0.000 2.409 328 E HA -0.170 4.180 4.350 0.000 0.000 0.198 328 E C 2.057 178.680 176.600 0.038 0.000 1.024 328 E CA 0.730 57.222 56.400 0.153 0.000 0.861 328 E CB -0.051 29.748 29.700 0.164 0.000 0.788 328 E HN 0.771 nan 8.360 nan 0.000 0.521 329 Q N -0.038 119.729 119.800 -0.055 0.000 2.061 329 Q HA -0.098 4.242 4.340 0.000 0.000 0.195 329 Q C 1.597 177.471 176.000 -0.211 0.000 0.967 329 Q CA 1.094 56.717 55.803 -0.300 0.000 0.829 329 Q CB 0.178 28.590 28.738 -0.544 0.000 0.900 329 Q HN 0.296 nan 8.270 nan 0.000 0.450 330 D N -0.565 119.795 120.400 -0.067 0.000 2.123 330 D HA -0.013 4.627 4.640 0.000 0.000 0.200 330 D C 0.660 177.044 176.300 0.140 0.000 0.976 330 D CA 1.355 55.414 54.000 0.099 0.000 0.831 330 D CB 0.227 41.145 40.800 0.196 0.000 0.974 330 D HN 0.425 nan 8.370 nan 0.000 0.469 331 G N 1.027 109.907 108.800 0.134 0.000 2.683 331 G HA2 -0.047 3.913 3.960 0.000 0.000 0.234 331 G HA3 -0.047 3.913 3.960 0.000 0.000 0.234 331 G C 0.007 175.035 174.900 0.212 0.000 1.135 331 G CA 0.351 45.542 45.100 0.153 0.000 0.975 331 G HN 0.601 nan 8.290 nan 0.000 0.511 332 S N -1.529 114.313 115.700 0.237 0.000 2.661 332 S HA 0.909 5.379 4.470 0.000 0.000 0.268 332 S C -0.111 174.539 174.600 0.083 0.000 1.162 332 S CA 0.104 58.476 58.200 0.287 0.000 0.817 332 S CB 1.547 64.956 63.200 0.349 0.000 1.141 332 S HN 1.917 nan 8.310 nan 0.000 0.477 333 G N 0.092 108.749 108.800 -0.239 0.000 2.470 333 G HA2 0.656 4.616 3.960 0.000 0.000 0.320 333 G HA3 0.656 4.616 3.960 0.000 0.000 0.320 333 G C -1.399 172.973 174.900 -0.880 0.000 1.245 333 G CA -0.667 43.794 45.100 -1.065 0.000 0.935 333 G HN 0.774 nan 8.290 nan 0.000 0.476 334 W N 2.548 122.871 121.300 -1.629 0.000 2.986 334 W HA 0.261 4.921 4.660 0.000 0.000 0.345 334 W C -1.410 174.504 176.519 -1.008 0.000 1.191 334 W CA -1.240 55.461 57.345 -1.074 0.000 1.170 334 W CB 0.994 30.306 29.460 -0.247 0.000 1.438 334 W HN 0.454 nan 8.180 nan 0.000 0.567 335 W N 5.221 126.174 121.300 -0.579 0.000 2.290 335 W HA 0.206 4.866 4.660 0.000 0.000 0.408 335 W C -0.004 176.564 176.519 0.082 0.000 0.966 335 W CA -0.154 57.053 57.345 -0.229 0.000 1.579 335 W CB -0.129 29.174 29.460 -0.262 0.000 1.662 335 W HN -0.118 nan 8.180 nan 0.000 0.341 336 M N 2.085 121.785 119.600 0.167 0.000 2.249 336 M HA 0.052 4.532 4.480 0.000 0.000 0.351 336 M C 1.103 177.453 176.300 0.084 0.000 1.180 336 M CA 0.199 55.601 55.300 0.171 0.000 1.127 336 M CB 1.138 33.772 32.600 0.056 0.000 1.546 336 M HN 0.320 nan 8.290 nan 0.000 0.461 337 N N 2.097 120.806 118.700 0.015 0.000 2.984 337 N HA 0.111 4.851 4.740 0.000 0.000 0.235 337 N C -0.222 175.270 175.510 -0.031 0.000 1.025 337 N CA 0.579 53.609 53.050 -0.035 0.000 1.173 337 N CB 0.985 39.395 38.487 -0.127 0.000 1.615 337 N HN 0.659 nan 8.380 nan 0.000 0.560 338 K N 0.112 120.449 120.400 -0.106 0.000 3.258 338 K HA 0.259 4.579 4.320 0.000 0.000 0.166 338 K C -0.852 175.531 176.600 -0.361 0.000 1.376 338 K CA -0.199 55.915 56.287 -0.288 0.000 0.690 338 K CB -0.772 31.534 32.500 -0.322 0.000 1.095 338 K HN 0.240 nan 8.250 nan 0.000 0.437 339 c N 0.009 118.374 118.600 -0.392 0.000 2.341 339 c HA 0.398 4.968 4.570 0.000 0.000 0.372 339 c C 0.036 174.024 174.090 -0.171 0.000 1.430 339 c CA 0.453 56.570 56.329 -0.354 0.000 2.316 339 c CB -0.177 42.021 42.510 -0.521 0.000 2.416 339 c HN 0.853 nan 8.230 nan 0.000 0.583 340 H N -2.585 116.502 119.070 0.029 0.000 3.037 340 H HA 0.645 5.201 4.556 0.000 0.000 0.336 340 H C -0.293 175.263 175.328 0.380 0.000 1.323 340 H CA -0.115 56.086 56.048 0.255 0.000 1.159 340 H CB 0.658 30.694 29.762 0.456 0.000 1.882 340 H HN -0.067 nan 8.280 nan 0.000 0.535 341 A N 1.237 124.590 122.820 0.889 0.000 2.127 341 A HA 0.590 4.910 4.320 0.000 0.000 0.204 341 A C 0.931 178.706 177.584 0.317 0.000 1.243 341 A CA 0.557 52.970 52.037 0.627 0.000 0.887 341 A CB 0.011 19.282 19.000 0.451 0.000 0.933 341 A HN 1.102 nan 8.150 nan 0.000 0.479 342 G N -0.595 108.381 108.800 0.293 0.000 2.737 342 G HA2 0.511 4.471 3.960 0.000 0.000 0.290 342 G HA3 0.511 4.471 3.960 0.000 0.000 0.290 342 G C -1.306 173.688 174.900 0.157 0.000 1.482 342 G CA -0.162 44.917 45.100 -0.034 0.000 1.017 342 G HN 0.352 nan 8.290 nan 0.000 0.529 343 H N 4.172 123.076 119.070 -0.277 0.000 3.036 343 H HA 0.225 4.781 4.556 0.000 0.000 0.295 343 H C 0.060 174.835 175.328 -0.921 0.000 1.124 343 H CA -0.755 54.657 56.048 -1.059 0.000 1.507 343 H CB 1.126 30.115 29.762 -1.288 0.000 1.591 343 H HN 0.357 nan 8.280 nan 0.000 0.510 344 L N 2.876 123.384 121.223 -1.192 0.000 2.554 344 L HA 0.028 4.368 4.340 0.000 0.000 0.226 344 L C 0.910 177.418 176.870 -0.602 0.000 1.137 344 L CA 0.221 54.697 54.840 -0.608 0.000 0.863 344 L CB -0.131 41.876 42.059 -0.088 0.000 0.985 344 L HN 0.496 nan 8.230 nan 0.000 0.451 345 N N 0.465 118.683 118.700 -0.804 0.000 2.270 345 N HA 0.089 4.829 4.740 0.000 0.000 0.198 345 N C 0.932 176.129 175.510 -0.521 0.000 1.117 345 N CA 0.120 52.955 53.050 -0.358 0.000 0.845 345 N CB 0.370 39.014 38.487 0.260 0.000 0.980 345 N HN 0.180 nan 8.380 nan 0.000 0.486 346 G N -0.102 108.039 108.800 -1.099 0.000 2.712 346 G HA2 0.195 4.155 3.960 0.000 0.000 0.258 346 G HA3 0.195 4.155 3.960 0.000 0.000 0.258 346 G C 0.083 174.769 174.900 -0.356 0.000 1.241 346 G CA -0.390 44.289 45.100 -0.702 0.000 0.923 346 G HN 0.003 nan 8.290 nan 0.000 0.548 347 V N 0.076 119.820 119.914 -0.284 0.000 2.673 347 V HA 0.006 4.126 4.120 0.000 0.000 0.303 347 V C -0.060 175.708 176.094 -0.543 0.000 1.046 347 V CA 0.025 62.087 62.300 -0.396 0.000 1.126 347 V CB 0.593 32.076 31.823 -0.567 0.000 0.934 347 V HN 0.505 nan 8.190 nan 0.000 0.487 348 Y N 5.846 125.856 120.300 -0.482 0.000 2.452 348 Y HA 0.393 4.943 4.550 0.000 0.000 0.348 348 Y C -0.542 175.148 175.900 -0.350 0.000 0.985 348 Y CA -0.346 57.558 58.100 -0.326 0.000 1.214 348 Y CB 0.265 38.624 38.460 -0.168 0.000 1.136 348 Y HN 0.567 nan 8.280 nan 0.000 0.523 349 Y N 4.506 124.578 120.300 -0.379 0.000 2.331 349 Y HA 0.284 4.834 4.550 0.000 0.000 0.338 349 Y C 0.397 176.082 175.900 -0.357 0.000 0.976 349 Y CA -0.968 56.964 58.100 -0.280 0.000 1.137 349 Y CB 1.015 39.298 38.460 -0.294 0.000 1.172 349 Y HN 0.574 nan 8.280 nan 0.000 0.478 350 Q N 0.942 120.687 119.800 -0.093 0.000 2.614 350 Q HA 0.307 4.647 4.340 0.000 0.000 0.244 350 Q C 1.502 176.955 176.000 -0.912 0.000 1.097 350 Q CA 1.693 57.300 55.803 -0.327 0.000 0.986 350 Q CB 0.311 29.005 28.738 -0.072 0.000 1.308 350 Q HN 0.938 nan 8.270 nan 0.000 0.546 351 G N 0.032 107.808 108.800 -1.706 0.000 2.587 351 G HA2 -0.347 3.613 3.960 0.000 0.000 0.246 351 G HA3 -0.347 3.613 3.960 0.000 0.000 0.246 351 G C 0.920 174.864 174.900 -1.592 0.000 1.058 351 G CA 1.065 45.332 45.100 -1.388 0.000 0.658 351 G HN 1.682 nan 8.290 nan 0.000 0.538 352 G N -1.969 106.050 108.800 -1.301 0.000 4.024 352 G HA2 -0.055 3.905 3.960 0.000 0.000 0.206 352 G HA3 -0.055 3.905 3.960 0.000 0.000 0.206 352 G C 0.519 175.378 174.900 -0.068 0.000 1.608 352 G CA 0.642 45.347 45.100 -0.659 0.000 1.221 352 G HN 1.661 nan 8.290 nan 0.000 0.623 353 T N 2.299 116.933 114.554 0.135 0.000 2.928 353 T HA 0.496 4.847 4.350 0.000 0.000 0.305 353 T C -0.394 174.385 174.700 0.133 0.000 1.035 353 T CA 1.411 63.644 62.100 0.221 0.000 1.145 353 T CB 0.465 69.397 68.868 0.107 0.000 0.963 353 T HN 1.276 nan 8.240 nan 0.000 0.545 354 Y N 0.135 120.407 120.300 -0.047 0.000 2.330 354 Y HA 0.572 5.122 4.550 0.000 0.000 0.324 354 Y C -0.072 175.750 175.900 -0.130 0.000 1.093 354 Y CA -1.580 56.385 58.100 -0.226 0.000 1.103 354 Y CB 0.300 38.341 38.460 -0.697 0.000 1.183 354 Y HN 0.652 nan 8.280 nan 0.000 0.433 355 S N 2.582 118.100 115.700 -0.304 0.000 2.606 355 S HA 0.136 4.606 4.470 0.000 0.000 0.257 355 S C 0.995 175.208 174.600 -0.645 0.000 1.327 355 S CA -0.261 57.615 58.200 -0.541 0.000 0.984 355 S CB 1.197 64.186 63.200 -0.351 0.000 0.941 355 S HN 0.933 nan 8.310 nan 0.000 0.576 356 K N -0.109 119.762 120.400 -0.881 0.000 2.432 356 K HA 0.102 4.422 4.320 0.000 0.000 0.196 356 K C 1.723 178.172 176.600 -0.251 0.000 1.038 356 K CA 0.666 56.561 56.287 -0.653 0.000 0.986 356 K CB -0.614 31.485 32.500 -0.667 0.000 0.782 356 K HN 0.733 nan 8.250 nan 0.000 0.485 357 A N 0.170 122.852 122.820 -0.231 0.000 2.206 357 A HA 0.030 4.351 4.320 0.000 0.000 0.211 357 A C 1.416 178.964 177.584 -0.059 0.000 1.158 357 A CA 0.594 52.554 52.037 -0.129 0.000 0.761 357 A CB -0.014 18.910 19.000 -0.127 0.000 0.801 357 A HN 0.205 nan 8.150 nan 0.000 0.473 358 S N 0.684 116.369 115.700 -0.026 0.000 2.786 358 S HA 0.151 4.621 4.470 0.000 0.000 0.223 358 S C -0.185 174.492 174.600 0.127 0.000 0.956 358 S CA 0.550 58.789 58.200 0.065 0.000 0.961 358 S CB -0.296 62.952 63.200 0.080 0.000 0.784 358 S HN 0.562 nan 8.310 nan 0.000 0.519 359 T N 1.240 115.827 114.554 0.055 0.000 3.159 359 T HA 0.223 4.573 4.350 0.000 0.000 0.343 359 T C -2.726 171.928 174.700 -0.077 0.000 1.364 359 T CA -0.915 61.201 62.100 0.027 0.000 1.102 359 T CB 1.837 70.736 68.868 0.052 0.000 1.263 359 T HN -0.278 nan 8.240 nan 0.000 0.477 360 P HA 0.049 nan 4.420 nan 0.000 0.234 360 P C 0.354 177.548 177.300 -0.176 0.000 1.162 360 P CA 0.922 63.965 63.100 -0.095 0.000 0.759 360 P CB 0.096 31.766 31.700 -0.050 0.000 0.813 361 N N -3.305 115.188 118.700 -0.345 0.000 2.036 361 N HA 0.199 4.939 4.740 0.000 0.000 0.228 361 N C 0.736 175.978 175.510 -0.446 0.000 1.368 361 N CA 0.534 53.292 53.050 -0.486 0.000 0.846 361 N CB 0.192 38.140 38.487 -0.899 0.000 1.145 361 N HN -0.071 nan 8.380 nan 0.000 0.502 362 G N 0.892 109.523 108.800 -0.282 0.000 2.249 362 G HA2 -0.346 3.614 3.960 0.000 0.000 0.273 362 G HA3 -0.346 3.614 3.960 0.000 0.000 0.273 362 G C -0.214 174.787 174.900 0.170 0.000 1.036 362 G CA 0.132 45.198 45.100 -0.057 0.000 0.824 362 G HN 0.422 nan 8.290 nan 0.000 0.504 363 Y N 0.122 120.573 120.300 0.252 0.000 2.335 363 Y HA 0.316 4.866 4.550 0.000 0.000 0.348 363 Y C 1.329 177.479 175.900 0.417 0.000 1.280 363 Y CA -0.160 58.096 58.100 0.260 0.000 1.504 363 Y CB 0.531 39.114 38.460 0.205 0.000 1.366 363 Y HN 0.308 nan 8.280 nan 0.000 0.621 364 D N -0.403 120.264 120.400 0.445 0.000 3.008 364 D HA 0.002 4.642 4.640 0.000 0.000 0.312 364 D C -0.328 176.234 176.300 0.436 0.000 1.361 364 D CA -0.414 53.785 54.000 0.333 0.000 0.858 364 D CB -1.286 39.231 40.800 -0.471 0.000 1.098 364 D HN 0.760 nan 8.370 nan 0.000 0.482 365 N N -0.235 118.746 118.700 0.469 0.000 2.668 365 N HA -0.025 4.715 4.740 0.000 0.000 0.201 365 N C 0.850 176.458 175.510 0.163 0.000 1.408 365 N CA -0.352 52.902 53.050 0.339 0.000 0.905 365 N CB 0.075 38.746 38.487 0.307 0.000 1.093 365 N HN 0.182 nan 8.380 nan 0.000 0.453 366 G N 0.518 109.404 108.800 0.144 0.000 2.563 366 G HA2 0.400 4.360 3.960 0.000 0.000 0.283 366 G HA3 0.400 4.360 3.960 0.000 0.000 0.283 366 G C -0.135 174.657 174.900 -0.180 0.000 1.309 366 G CA -0.874 44.166 45.100 -0.100 0.000 1.022 366 G HN 0.283 nan 8.290 nan 0.000 0.501 367 I N 1.251 121.701 120.570 -0.200 0.000 2.256 367 I HA 0.210 4.380 4.170 0.000 0.000 0.294 367 I C -0.598 175.477 176.117 -0.071 0.000 1.127 367 I CA -0.157 60.995 61.300 -0.248 0.000 1.247 367 I CB -0.138 37.722 38.000 -0.233 0.000 1.460 367 I HN 0.234 nan 8.210 nan 0.000 0.511 368 I N 2.051 122.605 120.570 -0.026 0.000 2.740 368 I HA 0.545 4.715 4.170 0.000 0.000 0.303 368 I C -1.115 175.166 176.117 0.273 0.000 1.044 368 I CA -1.132 60.255 61.300 0.146 0.000 1.064 368 I CB 1.861 39.960 38.000 0.165 0.000 1.249 368 I HN 0.422 nan 8.210 nan 0.000 0.433 369 W N 4.868 126.201 121.300 0.056 0.000 2.516 369 W HA 0.542 5.202 4.660 0.000 0.000 0.293 369 W C 0.459 176.975 176.519 -0.004 0.000 1.006 369 W CA -0.520 56.846 57.345 0.034 0.000 1.483 369 W CB 2.386 31.879 29.460 0.054 0.000 1.316 369 W HN 0.984 nan 8.180 nan 0.000 0.411 370 A N 2.166 124.847 122.820 -0.232 0.000 1.940 370 A HA -0.324 3.996 4.320 0.000 0.000 0.221 370 A C 1.966 179.086 177.584 -0.773 0.000 1.190 370 A CA 2.995 54.658 52.037 -0.624 0.000 0.647 370 A CB -0.943 17.405 19.000 -1.087 0.000 0.821 370 A HN 0.629 nan 8.150 nan 0.000 0.457 371 T N -6.727 107.513 114.554 -0.524 0.000 3.163 371 T HA -0.056 4.294 4.350 0.000 0.000 0.260 371 T C 1.006 175.814 174.700 0.179 0.000 1.156 371 T CA 1.257 63.244 62.100 -0.189 0.000 1.072 371 T CB -0.200 68.608 68.868 -0.099 0.000 0.937 371 T HN 0.661 nan 8.240 nan 0.000 0.528 372 W N 0.717 122.039 121.300 0.036 0.000 2.520 372 W HA 0.470 5.130 4.660 0.000 0.000 0.272 372 W C -0.355 176.222 176.519 0.097 0.000 0.984 372 W CA -0.427 56.988 57.345 0.116 0.000 1.314 372 W CB 0.993 30.581 29.460 0.213 0.000 0.945 372 W HN -0.157 nan 8.180 nan 0.000 0.596 373 K N -0.339 120.132 120.400 0.120 0.000 2.533 373 K HA 0.364 4.684 4.320 0.000 0.000 0.284 373 K C -0.702 175.934 176.600 0.060 0.000 1.025 373 K CA -0.615 55.694 56.287 0.037 0.000 0.900 373 K CB 1.020 33.672 32.500 0.254 0.000 1.519 373 K HN -0.425 nan 8.250 nan 0.000 0.432 374 T N 1.948 116.555 114.554 0.090 0.000 2.897 374 T HA 0.116 4.466 4.350 0.000 0.000 0.294 374 T C 1.393 176.160 174.700 0.112 0.000 1.004 374 T CA -0.411 61.758 62.100 0.116 0.000 1.106 374 T CB 0.500 69.452 68.868 0.140 0.000 0.949 374 T HN 0.507 nan 8.240 nan 0.000 0.520 375 R N 0.943 121.445 120.500 0.003 0.000 2.371 375 R HA -0.117 4.223 4.340 0.000 0.000 0.226 375 R C 0.176 176.143 176.300 -0.554 0.000 1.132 375 R CA 1.300 57.260 56.100 -0.233 0.000 1.027 375 R CB -0.359 29.684 30.300 -0.428 0.000 0.848 375 R HN 0.685 nan 8.270 nan 0.000 0.479 376 W N -0.321 120.986 121.300 0.012 0.000 2.862 376 W HA 0.281 4.941 4.660 0.000 0.000 0.426 376 W C -0.664 175.900 176.519 0.075 0.000 0.950 376 W CA -1.003 56.121 57.345 -0.368 0.000 2.150 376 W CB 0.402 29.616 29.460 -0.409 0.000 1.161 376 W HN -0.035 nan 8.180 nan 0.000 0.696 377 Y N 1.567 122.042 120.300 0.291 0.000 2.327 377 Y HA 0.435 4.985 4.550 0.000 0.000 0.325 377 Y C -0.194 175.911 175.900 0.341 0.000 0.999 377 Y CA -1.754 56.526 58.100 0.300 0.000 1.195 377 Y CB 1.137 39.694 38.460 0.160 0.000 1.132 377 Y HN -0.191 nan 8.280 nan 0.000 0.455 378 S N 7.409 123.111 115.700 0.003 0.000 2.475 378 S HA 0.500 4.970 4.470 0.000 0.000 0.281 378 S C 0.056 174.539 174.600 -0.195 0.000 1.198 378 S CA -0.948 57.214 58.200 -0.064 0.000 1.063 378 S CB 0.137 63.325 63.200 -0.021 0.000 0.972 378 S HN 0.625 nan 8.310 nan 0.000 0.486 379 M N 4.066 123.573 119.600 -0.156 0.000 2.231 379 M HA 0.112 4.592 4.480 0.000 0.000 0.299 379 M C 1.440 177.521 176.300 -0.364 0.000 1.076 379 M CA 0.557 55.744 55.300 -0.189 0.000 1.152 379 M CB -0.166 32.369 32.600 -0.109 0.000 1.414 379 M HN 0.868 nan 8.290 nan 0.000 0.439 380 K N 0.876 120.846 120.400 -0.716 0.000 2.214 380 K HA 0.096 4.416 4.320 0.000 0.000 0.201 380 K C -0.089 176.257 176.600 -0.423 0.000 1.049 380 K CA 0.927 56.496 56.287 -1.197 0.000 0.978 380 K CB 0.639 32.033 32.500 -1.842 0.000 0.842 380 K HN 0.521 nan 8.250 nan 0.000 0.474 381 K N 0.283 120.487 120.400 -0.326 0.000 2.422 381 K HA 0.299 4.620 4.320 0.000 0.000 0.251 381 K C -1.394 175.082 176.600 -0.206 0.000 0.933 381 K CA -0.615 55.543 56.287 -0.214 0.000 0.798 381 K CB 2.400 34.773 32.500 -0.212 0.000 1.238 381 K HN -0.162 nan 8.250 nan 0.000 0.428 382 T N 0.536 114.967 114.554 -0.206 0.000 2.923 382 T HA 0.448 4.798 4.350 0.000 0.000 0.311 382 T C -1.714 172.837 174.700 -0.249 0.000 1.183 382 T CA -0.517 61.442 62.100 -0.235 0.000 1.020 382 T CB 1.783 70.522 68.868 -0.215 0.000 1.165 382 T HN 0.645 nan 8.240 nan 0.000 0.482 383 T N 3.178 117.561 114.554 -0.285 0.000 3.172 383 T HA 0.605 4.955 4.350 0.000 0.000 0.320 383 T C -1.367 173.115 174.700 -0.363 0.000 1.085 383 T CA -0.653 61.261 62.100 -0.309 0.000 1.052 383 T CB 0.700 69.399 68.868 -0.282 0.000 1.107 383 T HN 0.499 nan 8.240 nan 0.000 0.458 384 M N 5.660 124.990 119.600 -0.451 0.000 2.072 384 M HA 0.477 4.957 4.480 0.000 0.000 0.331 384 M C -0.268 175.549 176.300 -0.805 0.000 1.004 384 M CA -0.737 54.177 55.300 -0.644 0.000 0.952 384 M CB 1.612 33.728 32.600 -0.806 0.000 1.511 384 M HN 0.629 nan 8.290 nan 0.000 0.422 385 K N 4.241 124.363 120.400 -0.464 0.000 2.395 385 K HA 0.918 5.238 4.320 0.000 0.000 0.247 385 K C -1.185 175.502 176.600 0.146 0.000 0.973 385 K CA -0.915 55.287 56.287 -0.143 0.000 0.828 385 K CB 2.502 34.983 32.500 -0.032 0.000 1.272 385 K HN 0.781 nan 8.250 nan 0.000 0.439 386 I N -1.136 119.657 120.570 0.372 0.000 2.934 386 I HA 0.727 4.897 4.170 0.000 0.000 0.306 386 I C -0.966 175.375 176.117 0.374 0.000 1.110 386 I CA -1.269 60.286 61.300 0.425 0.000 1.019 386 I CB 2.073 40.332 38.000 0.432 0.000 1.227 386 I HN 0.852 nan 8.210 nan 0.000 0.434 387 I N 2.881 123.490 120.570 0.066 0.000 2.984 387 I HA 0.480 4.650 4.170 0.000 0.000 0.303 387 I C -2.862 172.703 176.117 -0.920 0.000 1.381 387 I CA -2.100 58.889 61.300 -0.518 0.000 0.988 387 I CB 3.276 40.532 38.000 -1.240 0.000 1.307 387 I HN 0.391 nan 8.210 nan 0.000 0.460 388 P HA 0.046 nan 4.420 nan 0.000 0.263 388 P C 0.143 177.178 177.300 -0.441 0.000 1.195 388 P CA 0.188 62.720 63.100 -0.948 0.000 0.762 388 P CB 0.190 31.532 31.700 -0.596 0.000 0.799 389 F N 5.756 125.491 119.950 -0.358 0.000 2.063 389 F HA -0.328 4.199 4.527 0.000 0.000 0.298 389 F C 1.917 177.618 175.800 -0.164 0.000 1.105 389 F CA 2.268 60.156 58.000 -0.187 0.000 1.215 389 F CB -0.796 38.161 39.000 -0.072 0.000 0.972 389 F HN 0.383 nan 8.300 nan 0.000 0.483 390 N N 0.559 119.044 118.700 -0.358 0.000 2.503 390 N HA -0.247 4.493 4.740 0.000 0.000 0.189 390 N C 1.679 176.957 175.510 -0.386 0.000 1.048 390 N CA 1.190 53.991 53.050 -0.416 0.000 0.905 390 N CB -0.679 37.682 38.487 -0.209 0.000 0.951 390 N HN 0.286 nan 8.380 nan 0.000 0.446 391 R N 0.217 120.486 120.500 -0.386 0.000 2.240 391 R HA 0.330 4.670 4.340 0.000 0.000 0.203 391 R C 0.449 176.557 176.300 -0.321 0.000 1.011 391 R CA 0.019 55.908 56.100 -0.351 0.000 1.007 391 R CB -0.124 29.917 30.300 -0.432 0.000 0.911 391 R HN 0.234 nan 8.270 nan 0.000 0.468 392 L N 1.029 122.039 121.223 -0.354 0.000 2.417 392 L HA 0.187 4.527 4.340 0.000 0.000 0.268 392 L C 0.323 177.064 176.870 -0.216 0.000 1.158 392 L CA -0.151 54.551 54.840 -0.230 0.000 0.819 392 L CB 0.709 42.661 42.059 -0.178 0.000 1.112 392 L HN 0.291 nan 8.230 nan 0.000 0.458 393 T N 0.000 114.484 114.554 -0.116 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 62.042 62.100 -0.097 0.000 1.349 393 T CB 0.000 68.809 68.868 -0.098 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658