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 1re3_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 0.000 175.335 175.328 0.011 0.000 0.993 103 H CA 0.000 56.051 56.048 0.006 0.000 1.023 103 H CB 0.000 29.764 29.762 0.003 0.000 1.292 104 D N 1.516 121.790 120.400 -0.209 0.000 2.388 104 D HA 0.010 4.650 4.640 0.000 0.000 0.221 104 D C 0.991 177.139 176.300 -0.253 0.000 1.133 104 D CA 0.175 54.063 54.000 -0.187 0.000 0.831 104 D CB 0.549 41.301 40.800 -0.080 0.000 0.962 104 D HN 0.265 nan 8.370 nan 0.000 0.502 105 S N -0.205 115.193 115.700 -0.503 0.000 2.595 105 S HA -0.042 4.428 4.470 0.000 0.000 0.235 105 S C 1.429 175.900 174.600 -0.213 0.000 0.974 105 S CA 0.341 58.347 58.200 -0.324 0.000 0.942 105 S CB -0.190 62.823 63.200 -0.311 0.000 0.766 105 S HN 0.216 nan 8.310 nan 0.000 0.536 106 S N 0.583 116.144 115.700 -0.233 0.000 2.483 106 S HA 0.303 4.773 4.470 0.000 0.000 0.221 106 S C 1.508 176.133 174.600 0.042 0.000 1.030 106 S CA -0.042 58.142 58.200 -0.028 0.000 0.925 106 S CB -0.066 63.125 63.200 -0.016 0.000 0.795 106 S HN 0.521 nan 8.310 nan 0.000 0.511 107 I N 2.739 123.296 120.570 -0.022 0.000 2.353 107 I HA -0.179 3.991 4.170 0.000 0.000 0.248 107 I C 2.688 178.809 176.117 0.006 0.000 1.119 107 I CA 1.021 62.314 61.300 -0.010 0.000 1.417 107 I CB -0.305 37.676 38.000 -0.032 0.000 1.078 107 I HN 0.324 nan 8.210 nan 0.000 0.421 108 R N 0.721 121.230 120.500 0.016 0.000 2.066 108 R HA -0.246 4.094 4.340 0.000 0.000 0.232 108 R C 2.501 178.848 176.300 0.077 0.000 1.131 108 R CA 1.583 57.704 56.100 0.034 0.000 0.955 108 R CB -1.271 29.047 30.300 0.031 0.000 0.851 108 R HN 0.251 nan 8.270 nan 0.000 0.432 109 Y N 1.749 122.039 120.300 -0.018 0.000 2.128 109 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 109 Y C 1.954 177.863 175.900 0.016 0.000 1.154 109 Y CA 1.410 59.511 58.100 0.001 0.000 1.149 109 Y CB -0.281 38.178 38.460 -0.001 0.000 0.976 109 Y HN 0.013 nan 8.280 nan 0.000 0.505 110 L N 0.389 121.562 121.223 -0.085 0.000 2.056 110 L HA -0.227 4.113 4.340 0.000 0.000 0.207 110 L C 2.461 179.279 176.870 -0.087 0.000 1.078 110 L CA 1.868 56.619 54.840 -0.148 0.000 0.749 110 L CB -0.998 41.038 42.059 -0.040 0.000 0.901 110 L HN 0.283 nan 8.230 nan 0.000 0.433 111 Q N -0.936 118.840 119.800 -0.040 0.000 2.167 111 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 111 Q C 2.063 178.091 176.000 0.047 0.000 0.970 111 Q CA 1.253 57.062 55.803 0.010 0.000 0.855 111 Q CB -0.092 28.642 28.738 -0.008 0.000 0.911 111 Q HN 0.577 nan 8.270 nan 0.000 0.438 112 E N 0.407 120.597 120.200 -0.017 0.000 2.047 112 E HA -0.178 4.172 4.350 0.000 0.000 0.191 112 E C 1.799 178.363 176.600 -0.061 0.000 0.987 112 E CA 0.840 57.227 56.400 -0.022 0.000 0.799 112 E CB 0.010 29.702 29.700 -0.012 0.000 0.752 112 E HN 0.207 nan 8.360 nan 0.000 0.449 113 I N 0.486 120.956 120.570 -0.165 0.000 2.286 113 I HA -0.247 3.923 4.170 0.000 0.000 0.248 113 I C 2.208 178.276 176.117 -0.081 0.000 1.115 113 I CA 1.135 62.328 61.300 -0.178 0.000 1.392 113 I CB -0.539 37.247 38.000 -0.357 0.000 1.065 113 I HN 0.172 nan 8.210 nan 0.000 0.418 114 Y N 1.347 121.568 120.300 -0.131 0.000 2.200 114 Y HA -0.219 4.331 4.550 0.000 0.000 0.290 114 Y C 2.296 178.159 175.900 -0.062 0.000 1.137 114 Y CA 1.694 59.743 58.100 -0.084 0.000 1.163 114 Y CB -0.319 38.097 38.460 -0.072 0.000 0.988 114 Y HN 0.175 nan 8.280 nan 0.000 0.518 115 N N -0.380 118.299 118.700 -0.036 0.000 2.270 115 N HA -0.157 4.583 4.740 0.000 0.000 0.181 115 N C 2.102 177.527 175.510 -0.142 0.000 1.016 115 N CA 1.180 54.165 53.050 -0.108 0.000 0.870 115 N CB -0.348 38.161 38.487 0.037 0.000 0.979 115 N HN 0.415 nan 8.380 nan 0.000 0.431 116 S N 2.010 117.647 115.700 -0.105 0.000 2.343 116 S HA -0.125 4.345 4.470 0.000 0.000 0.219 116 S C 1.503 176.036 174.600 -0.111 0.000 1.033 116 S CA 1.522 59.670 58.200 -0.088 0.000 1.014 116 S CB -0.453 62.707 63.200 -0.067 0.000 0.915 116 S HN 0.600 nan 8.310 nan 0.000 0.435 117 N N 0.054 118.670 118.700 -0.139 0.000 2.494 117 N HA -0.022 4.718 4.740 0.000 0.000 0.182 117 N C 1.652 177.058 175.510 -0.173 0.000 1.076 117 N CA 0.608 53.579 53.050 -0.132 0.000 0.908 117 N CB -0.494 37.927 38.487 -0.109 0.000 0.967 117 N HN 0.529 nan 8.380 nan 0.000 0.449 118 N N 0.059 118.603 118.700 -0.260 0.000 2.270 118 N HA -0.067 4.673 4.740 0.000 0.000 0.181 118 N C 1.625 177.041 175.510 -0.157 0.000 1.016 118 N CA 0.416 53.301 53.050 -0.274 0.000 0.870 118 N CB 0.188 38.419 38.487 -0.426 0.000 0.979 118 N HN 0.201 nan 8.380 nan 0.000 0.431 119 Q N 0.891 120.615 119.800 -0.127 0.000 2.269 119 Q HA 0.011 4.351 4.340 0.000 0.000 0.201 119 Q C 1.455 177.417 176.000 -0.064 0.000 0.946 119 Q CA 0.905 56.661 55.803 -0.080 0.000 0.877 119 Q CB 0.216 28.917 28.738 -0.062 0.000 0.963 119 Q HN 0.318 nan 8.270 nan 0.000 0.472 120 K N 0.130 120.488 120.400 -0.070 0.000 2.097 120 K HA -0.015 4.305 4.320 0.000 0.000 0.205 120 K C 2.115 178.685 176.600 -0.051 0.000 1.050 120 K CA 0.798 57.053 56.287 -0.052 0.000 0.938 120 K CB -0.026 32.444 32.500 -0.051 0.000 0.718 120 K HN 0.153 nan 8.250 nan 0.000 0.442 121 I N 0.800 121.331 120.570 -0.065 0.000 2.286 121 I HA -0.271 3.899 4.170 0.000 0.000 0.248 121 I C 2.126 178.215 176.117 -0.047 0.000 1.115 121 I CA 0.962 62.228 61.300 -0.057 0.000 1.392 121 I CB -0.227 37.730 38.000 -0.073 0.000 1.065 121 I HN -0.055 nan 8.210 nan 0.000 0.418 122 V N 1.265 121.149 119.914 -0.050 0.000 2.295 122 V HA -0.266 3.854 4.120 0.000 0.000 0.246 122 V C 2.146 178.223 176.094 -0.029 0.000 1.049 122 V CA 1.956 64.233 62.300 -0.038 0.000 1.024 122 V CB -0.795 31.005 31.823 -0.039 0.000 0.648 122 V HN 0.471 nan 8.190 nan 0.000 0.447 123 N N 0.172 118.854 118.700 -0.030 0.000 2.142 123 N HA -0.114 4.626 4.740 0.000 0.000 0.186 123 N C 1.735 177.232 175.510 -0.021 0.000 1.023 123 N CA 1.213 54.249 53.050 -0.023 0.000 0.852 123 N CB -0.567 37.907 38.487 -0.022 0.000 0.998 123 N HN 0.362 nan 8.380 nan 0.000 0.424 124 L N 2.025 123.234 121.223 -0.024 0.000 2.042 124 L HA -0.125 4.215 4.340 0.000 0.000 0.210 124 L C 1.836 178.696 176.870 -0.018 0.000 1.076 124 L CA 1.775 56.603 54.840 -0.020 0.000 0.749 124 L CB -0.562 41.483 42.059 -0.023 0.000 0.893 124 L HN 0.016 nan 8.230 nan 0.000 0.432 125 K N -0.511 119.877 120.400 -0.020 0.000 2.152 125 K HA -0.196 4.124 4.320 0.000 0.000 0.206 125 K C 1.946 178.538 176.600 -0.014 0.000 1.048 125 K CA 1.788 58.065 56.287 -0.017 0.000 0.933 125 K CB -0.138 32.351 32.500 -0.019 0.000 0.721 125 K HN 0.532 nan 8.250 nan 0.000 0.447 126 E N 0.580 120.771 120.200 -0.014 0.000 2.107 126 E HA -0.143 4.207 4.350 0.000 0.000 0.191 126 E C 1.771 178.365 176.600 -0.011 0.000 0.982 126 E CA 0.995 57.388 56.400 -0.012 0.000 0.809 126 E CB 0.140 29.832 29.700 -0.012 0.000 0.756 126 E HN 0.192 nan 8.360 nan 0.000 0.459 127 K N 0.285 120.678 120.400 -0.011 0.000 2.097 127 K HA -0.076 4.244 4.320 0.000 0.000 0.205 127 K C 2.045 178.639 176.600 -0.009 0.000 1.050 127 K CA 0.680 56.961 56.287 -0.010 0.000 0.938 127 K CB 0.040 32.534 32.500 -0.010 0.000 0.718 127 K HN -0.059 nan 8.250 nan 0.000 0.442 128 V N 1.298 121.206 119.914 -0.010 0.000 2.343 128 V HA -0.268 3.852 4.120 0.000 0.000 0.247 128 V C 2.276 178.365 176.094 -0.008 0.000 1.051 128 V CA 2.036 64.331 62.300 -0.009 0.000 1.036 128 V CB -0.676 31.141 31.823 -0.010 0.000 0.654 128 V HN 0.371 nan 8.190 nan 0.000 0.451 129 A N -0.551 122.264 122.820 -0.008 0.000 1.940 129 A HA -0.319 4.001 4.320 0.000 0.000 0.219 129 A C 2.163 179.744 177.584 -0.007 0.000 1.176 129 A CA 2.146 54.179 52.037 -0.007 0.000 0.631 129 A CB -0.456 18.540 19.000 -0.007 0.000 0.814 129 A HN 0.663 nan 8.150 nan 0.000 0.446 130 Q N -1.166 118.630 119.800 -0.007 0.000 2.079 130 Q HA -0.095 4.245 4.340 0.000 0.000 0.200 130 Q C 2.086 178.082 176.000 -0.006 0.000 0.974 130 Q CA 1.306 57.105 55.803 -0.006 0.000 0.840 130 Q CB -0.350 28.385 28.738 -0.006 0.000 0.898 130 Q HN 0.572 nan 8.270 nan 0.000 0.430 131 L N 1.370 122.590 121.223 -0.006 0.000 2.046 131 L HA -0.201 4.139 4.340 0.000 0.000 0.208 131 L C 2.179 179.045 176.870 -0.005 0.000 1.077 131 L CA 1.887 56.724 54.840 -0.006 0.000 0.747 131 L CB -0.504 41.552 42.059 -0.006 0.000 0.896 131 L HN 0.218 nan 8.230 nan 0.000 0.432 132 E N -0.539 119.658 120.200 -0.005 0.000 2.086 132 E HA -0.307 4.043 4.350 0.000 0.000 0.200 132 E C 2.047 178.644 176.600 -0.005 0.000 1.012 132 E CA 1.471 57.868 56.400 -0.005 0.000 0.812 132 E CB -0.229 29.468 29.700 -0.005 0.000 0.743 132 E HN 0.646 nan 8.360 nan 0.000 0.453 133 A N 0.511 123.328 122.820 -0.005 0.000 2.019 133 A HA -0.158 4.162 4.320 0.000 0.000 0.219 133 A C 1.993 179.574 177.584 -0.005 0.000 1.164 133 A CA 1.019 53.053 52.037 -0.005 0.000 0.644 133 A CB -0.199 18.798 19.000 -0.005 0.000 0.805 133 A HN 0.242 nan 8.150 nan 0.000 0.449 134 Q N -1.319 118.478 119.800 -0.005 0.000 2.403 134 Q HA 0.049 4.389 4.340 0.000 0.000 0.203 134 Q C -0.215 175.782 176.000 -0.005 0.000 0.932 134 Q CA 0.336 56.136 55.803 -0.005 0.000 0.945 134 Q CB -0.046 28.689 28.738 -0.005 0.000 1.045 134 Q HN 0.640 nan 8.270 nan 0.000 0.511 135 C N 1.029 120.326 119.300 -0.005 0.000 3.114 135 C HA 0.344 4.804 4.460 0.000 0.000 0.215 135 C C 1.146 176.133 174.990 -0.004 0.000 1.759 135 C CA -0.643 58.373 59.018 -0.005 0.000 1.455 135 C CB 0.039 27.776 27.740 -0.004 0.000 2.528 135 C HN 0.307 nan 8.230 nan 0.000 0.511 136 Q N -0.011 119.787 119.800 -0.004 0.000 2.422 136 Q HA 0.177 4.517 4.340 0.000 0.000 0.255 136 Q C 0.608 176.605 176.000 -0.004 0.000 0.864 136 Q CA 0.507 56.307 55.803 -0.004 0.000 0.968 136 Q CB 0.385 29.121 28.738 -0.004 0.000 1.130 136 Q HN 0.583 nan 8.270 nan 0.000 0.556 137 E N 2.816 123.013 120.200 -0.005 0.000 2.390 137 E HA 0.205 4.555 4.350 0.000 0.000 0.261 137 E C -1.765 174.831 176.600 -0.006 0.000 1.076 137 E CA -1.144 55.252 56.400 -0.006 0.000 0.905 137 E CB 0.359 30.055 29.700 -0.007 0.000 0.984 137 E HN 0.149 nan 8.360 nan 0.000 0.427 138 P HA 0.248 nan 4.420 nan 0.000 0.280 138 P C -0.420 176.876 177.300 -0.008 0.000 1.272 138 P CA -0.547 62.550 63.100 -0.006 0.000 0.819 138 P CB 0.665 32.361 31.700 -0.005 0.000 1.122 139 C N 1.426 120.721 119.300 -0.008 0.000 2.611 139 C HA 0.081 4.541 4.460 0.000 0.000 0.416 139 C C 1.122 176.104 174.990 -0.013 0.000 1.366 139 C CA -0.209 58.803 59.018 -0.010 0.000 1.761 139 C CB -1.083 26.651 27.740 -0.010 0.000 2.619 139 C HN 0.402 nan 8.230 nan 0.000 0.606 140 K N 2.879 123.271 120.400 -0.014 0.000 2.349 140 K HA 0.079 4.399 4.320 0.000 0.000 0.288 140 K C -0.067 176.520 176.600 -0.021 0.000 1.058 140 K CA 0.405 56.682 56.287 -0.018 0.000 0.953 140 K CB 0.375 32.864 32.500 -0.018 0.000 0.997 140 K HN 0.710 nan 8.250 nan 0.000 0.477 141 D N 2.135 122.521 120.400 -0.024 0.000 2.264 141 D HA 0.019 4.659 4.640 0.000 0.000 0.250 141 D C 0.981 177.260 176.300 -0.034 0.000 1.113 141 D CA -0.029 53.955 54.000 -0.027 0.000 0.871 141 D CB 1.292 42.076 40.800 -0.027 0.000 1.167 141 D HN 0.575 nan 8.370 nan 0.000 0.447 142 T N -0.167 114.367 114.554 -0.033 0.000 2.995 142 T HA -0.036 4.314 4.350 0.000 0.000 0.269 142 T C 1.191 175.863 174.700 -0.046 0.000 1.091 142 T CA 0.336 62.415 62.100 -0.035 0.000 1.128 142 T CB -0.285 68.566 68.868 -0.028 0.000 0.891 142 T HN 0.230 nan 8.240 nan 0.000 0.492 143 V N 0.169 120.054 119.914 -0.048 0.000 2.432 143 V HA 0.621 4.741 4.120 0.000 0.000 0.275 143 V C -0.872 175.171 176.094 -0.085 0.000 1.043 143 V CA -0.937 61.327 62.300 -0.060 0.000 0.925 143 V CB 0.894 32.689 31.823 -0.047 0.000 0.985 143 V HN 0.425 nan 8.190 nan 0.000 0.466 144 Q N 4.506 124.227 119.800 -0.131 0.000 2.451 144 Q HA 0.691 5.031 4.340 0.000 0.000 0.281 144 Q C -1.234 174.606 176.000 -0.266 0.000 1.099 144 Q CA -0.884 54.810 55.803 -0.181 0.000 0.806 144 Q CB 3.284 31.895 28.738 -0.211 0.000 1.419 144 Q HN 0.827 nan 8.270 nan 0.000 0.427 145 I N 1.489 121.899 120.570 -0.267 0.000 2.378 145 I HA 0.311 4.481 4.170 0.000 0.000 0.291 145 I C -0.418 175.492 176.117 -0.345 0.000 0.992 145 I CA -0.810 60.304 61.300 -0.311 0.000 1.154 145 I CB 1.010 38.853 38.000 -0.262 0.000 1.315 145 I HN 0.563 nan 8.210 nan 0.000 0.448 146 H N 3.775 122.589 119.070 -0.426 0.000 2.822 146 H HA 0.029 4.585 4.556 0.000 0.000 0.373 146 H C 0.306 175.545 175.328 -0.149 0.000 1.223 146 H CA 0.237 56.061 56.048 -0.374 0.000 1.436 146 H CB 0.747 30.046 29.762 -0.772 0.000 1.439 146 H HN 0.501 nan 8.280 nan 0.000 0.618 147 D N 0.482 120.926 120.400 0.074 0.000 2.271 147 D HA 0.032 4.672 4.640 0.000 0.000 0.206 147 D C 0.542 176.928 176.300 0.144 0.000 0.967 147 D CA 0.449 54.508 54.000 0.099 0.000 0.867 147 D CB 0.319 41.156 40.800 0.063 0.000 0.960 147 D HN 0.363 nan 8.370 nan 0.000 0.509 148 I N 1.828 122.511 120.570 0.189 0.000 2.588 148 I HA 0.014 4.184 4.170 0.000 0.000 0.283 148 I C 0.902 177.150 176.117 0.218 0.000 1.119 148 I CA 0.282 61.691 61.300 0.180 0.000 1.419 148 I CB 0.855 38.960 38.000 0.174 0.000 1.394 148 I HN -0.077 nan 8.210 nan 0.000 0.562 149 T N 2.037 116.665 114.554 0.123 0.000 2.858 149 T HA 0.941 5.291 4.350 0.000 0.000 0.285 149 T C -0.131 174.581 174.700 0.020 0.000 1.052 149 T CA -0.724 61.433 62.100 0.094 0.000 1.009 149 T CB 2.192 71.112 68.868 0.086 0.000 1.241 149 T HN 0.890 nan 8.240 nan 0.000 0.542 150 G N -0.530 108.264 108.800 -0.010 0.000 2.340 150 G HA2 0.365 4.325 3.960 0.000 0.000 0.299 150 G HA3 0.365 4.325 3.960 0.000 0.000 0.299 150 G C -0.346 174.529 174.900 -0.042 0.000 1.291 150 G CA -0.790 44.291 45.100 -0.032 0.000 0.841 150 G HN 0.614 nan 8.290 nan 0.000 0.500 151 K N -0.339 120.044 120.400 -0.028 0.000 2.288 151 K HA 0.158 4.478 4.320 0.000 0.000 0.201 151 K C 0.300 176.898 176.600 -0.004 0.000 1.048 151 K CA 1.751 58.032 56.287 -0.009 0.000 0.956 151 K CB -0.024 32.487 32.500 0.017 0.000 0.746 151 K HN 0.678 nan 8.250 nan 0.000 0.461 152 D N -3.507 116.882 120.400 -0.019 0.000 2.792 152 D HA 0.037 4.677 4.640 0.000 0.000 0.335 152 D C 0.255 176.512 176.300 -0.071 0.000 1.353 152 D CA -0.753 53.244 54.000 -0.005 0.000 0.839 152 D CB 0.044 40.918 40.800 0.123 0.000 1.396 152 D HN -0.206 nan 8.370 nan 0.000 0.479 153 c N -0.826 117.730 118.600 -0.073 0.000 2.422 153 c HA -0.058 4.512 4.570 0.000 0.000 0.279 153 c C 2.305 176.278 174.090 -0.196 0.000 1.305 153 c CA 1.433 57.656 56.329 -0.177 0.000 1.757 153 c CB -1.078 41.354 42.510 -0.131 0.000 1.962 153 c HN 0.658 nan 8.230 nan 0.000 0.499 154 Q N 1.410 121.124 119.800 -0.144 0.000 2.123 154 Q HA -0.118 4.222 4.340 0.000 0.000 0.199 154 Q C 1.679 177.588 176.000 -0.153 0.000 0.966 154 Q CA 1.889 57.585 55.803 -0.178 0.000 0.845 154 Q CB -0.513 28.100 28.738 -0.208 0.000 0.907 154 Q HN 0.609 nan 8.270 nan 0.000 0.439 155 D N -0.446 119.883 120.400 -0.118 0.000 2.144 155 D HA -0.125 4.515 4.640 0.000 0.000 0.199 155 D C 1.674 177.906 176.300 -0.113 0.000 0.984 155 D CA 1.197 55.140 54.000 -0.095 0.000 0.834 155 D CB -0.090 40.673 40.800 -0.062 0.000 0.955 155 D HN 0.426 nan 8.370 nan 0.000 0.465 156 I N 0.442 120.917 120.570 -0.158 0.000 2.163 156 I HA -0.232 3.938 4.170 0.000 0.000 0.240 156 I C 2.546 178.546 176.117 -0.195 0.000 1.081 156 I CA 1.093 62.275 61.300 -0.198 0.000 1.353 156 I CB -0.426 37.349 38.000 -0.375 0.000 1.054 156 I HN 0.000 nan 8.210 nan 0.000 0.407 157 A N 1.018 123.703 122.820 -0.225 0.000 1.940 157 A HA -0.242 4.078 4.320 0.000 0.000 0.219 157 A C 1.951 179.461 177.584 -0.123 0.000 1.176 157 A CA 2.136 54.066 52.037 -0.179 0.000 0.631 157 A CB -0.783 18.110 19.000 -0.179 0.000 0.814 157 A HN 0.432 nan 8.150 nan 0.000 0.446 158 N N -0.205 118.425 118.700 -0.117 0.000 2.453 158 N HA -0.062 4.678 4.740 0.000 0.000 0.183 158 N C 1.065 176.534 175.510 -0.068 0.000 1.041 158 N CA 1.042 54.038 53.050 -0.090 0.000 0.900 158 N CB -0.151 38.283 38.487 -0.090 0.000 0.961 158 N HN 0.595 nan 8.380 nan 0.000 0.443 159 K N -1.059 119.301 120.400 -0.066 0.000 2.372 159 K HA 0.268 4.588 4.320 0.000 0.000 0.200 159 K C 0.762 177.344 176.600 -0.029 0.000 1.022 159 K CA 0.321 56.583 56.287 -0.041 0.000 1.125 159 K CB 0.867 33.348 32.500 -0.031 0.000 0.855 159 K HN 0.170 nan 8.250 nan 0.000 0.524 160 G N 1.074 109.850 108.800 -0.040 0.000 2.316 160 G HA2 -0.226 3.734 3.960 0.000 0.000 0.203 160 G HA3 -0.226 3.734 3.960 0.000 0.000 0.203 160 G C 0.253 175.141 174.900 -0.020 0.000 0.999 160 G CA -0.291 44.795 45.100 -0.024 0.000 0.649 160 G HN 0.376 nan 8.290 nan 0.000 0.489 161 A N 0.610 123.411 122.820 -0.031 0.000 2.567 161 A HA 0.500 4.820 4.320 0.000 0.000 0.240 161 A C 1.359 178.912 177.584 -0.051 0.000 1.053 161 A CA 1.476 53.501 52.037 -0.021 0.000 0.755 161 A CB 0.316 19.250 19.000 -0.109 0.000 0.978 161 A HN 0.314 nan 8.150 nan 0.000 0.507 162 K N 0.714 121.104 120.400 -0.017 0.000 2.424 162 K HA 0.061 4.381 4.320 0.000 0.000 0.198 162 K C 0.397 176.988 176.600 -0.015 0.000 1.190 162 K CA 0.285 56.560 56.287 -0.021 0.000 0.935 162 K CB 0.074 32.573 32.500 -0.002 0.000 1.087 162 K HN 0.931 nan 8.250 nan 0.000 0.524 163 Q N 1.527 121.326 119.800 -0.001 0.000 2.243 163 Q HA 0.316 4.656 4.340 0.000 0.000 0.252 163 Q C -0.537 175.461 176.000 -0.004 0.000 0.909 163 Q CA -0.159 55.652 55.803 0.013 0.000 0.922 163 Q CB 1.296 30.072 28.738 0.064 0.000 1.215 163 Q HN -0.208 nan 8.270 nan 0.000 0.427 164 S N 1.166 116.869 115.700 0.005 0.000 2.549 164 S HA 0.678 5.148 4.470 0.000 0.000 0.279 164 S C 0.251 174.870 174.600 0.032 0.000 1.321 164 S CA 0.384 58.552 58.200 -0.052 0.000 1.054 164 S CB 0.626 63.815 63.200 -0.019 0.000 0.899 164 S HN 0.917 nan 8.310 nan 0.000 0.497 165 G N 1.476 110.262 108.800 -0.023 0.000 2.364 165 G HA2 0.348 4.308 3.960 0.000 0.000 0.286 165 G HA3 0.348 4.308 3.960 0.000 0.000 0.286 165 G C -1.887 173.110 174.900 0.163 0.000 1.241 165 G CA -1.007 44.196 45.100 0.171 0.000 0.887 165 G HN 0.582 nan 8.290 nan 0.000 0.484 166 L N 0.765 122.065 121.223 0.127 0.000 2.275 166 L HA 0.681 5.021 4.340 0.000 0.000 0.288 166 L C -0.994 175.797 176.870 -0.131 0.000 1.046 166 L CA -0.586 54.276 54.840 0.036 0.000 0.805 166 L CB 0.957 42.976 42.059 -0.066 0.000 1.193 166 L HN 0.504 nan 8.230 nan 0.000 0.426 167 Y N 1.604 121.820 120.300 -0.140 0.000 2.588 167 Y HA 0.496 5.046 4.550 0.000 0.000 0.343 167 Y C -0.538 175.218 175.900 -0.240 0.000 1.065 167 Y CA -0.931 57.082 58.100 -0.144 0.000 1.038 167 Y CB 1.653 40.055 38.460 -0.096 0.000 1.297 167 Y HN 0.204 nan 8.280 nan 0.000 0.467 168 F N 3.087 123.089 119.950 0.086 0.000 2.408 168 F HA 0.614 5.141 4.527 0.000 0.000 0.344 168 F C 0.303 176.021 175.800 -0.135 0.000 1.112 168 F CA -1.056 56.909 58.000 -0.058 0.000 1.096 168 F CB 0.888 39.862 39.000 -0.043 0.000 1.129 168 F HN 0.290 nan 8.300 nan 0.000 0.486 169 I N 0.065 120.550 120.570 -0.142 0.000 3.067 169 I HA 0.681 4.851 4.170 0.000 0.000 0.312 169 I C -1.071 174.833 176.117 -0.355 0.000 1.073 169 I CA -1.118 60.035 61.300 -0.246 0.000 1.016 169 I CB 2.455 40.267 38.000 -0.312 0.000 1.227 169 I HN 0.522 nan 8.210 nan 0.000 0.456 170 K N 3.124 123.404 120.400 -0.200 0.000 2.834 170 K HA 0.459 4.779 4.320 0.000 0.000 0.259 170 K C -2.842 173.751 176.600 -0.012 0.000 1.158 170 K CA -1.241 54.986 56.287 -0.100 0.000 1.068 170 K CB 1.300 33.770 32.500 -0.051 0.000 1.324 170 K HN 0.377 nan 8.250 nan 0.000 0.552 171 P HA -0.058 nan 4.420 nan 0.000 0.267 171 P C 0.650 177.979 177.300 0.049 0.000 1.201 171 P CA -0.278 62.858 63.100 0.059 0.000 0.775 171 P CB 0.609 32.366 31.700 0.095 0.000 0.854 172 L N 2.069 123.313 121.223 0.035 0.000 2.021 172 L HA -0.216 4.124 4.340 0.000 0.000 0.215 172 L C 1.722 178.611 176.870 0.032 0.000 1.074 172 L CA 2.107 56.964 54.840 0.028 0.000 0.760 172 L CB -1.288 40.785 42.059 0.024 0.000 0.889 172 L HN 0.410 nan 8.230 nan 0.000 0.433 173 K N -0.019 120.399 120.400 0.030 0.000 2.458 173 K HA 0.312 4.632 4.320 0.000 0.000 0.194 173 K C 0.521 177.152 176.600 0.051 0.000 1.024 173 K CA 0.096 56.403 56.287 0.033 0.000 1.108 173 K CB 0.008 32.519 32.500 0.018 0.000 0.846 173 K HN 0.254 nan 8.250 nan 0.000 0.518 174 A N 2.158 125.023 122.820 0.075 0.000 2.362 174 A HA 0.084 4.404 4.320 0.000 0.000 0.276 174 A C 0.638 178.274 177.584 0.087 0.000 1.153 174 A CA -0.659 51.444 52.037 0.111 0.000 0.813 174 A CB 0.053 19.182 19.000 0.215 0.000 1.081 174 A HN 0.433 nan 8.150 nan 0.000 0.507 175 N N 1.097 119.841 118.700 0.073 0.000 2.512 175 N HA 0.051 4.791 4.740 0.000 0.000 0.183 175 N C 0.187 175.729 175.510 0.053 0.000 1.073 175 N CA 1.064 54.146 53.050 0.053 0.000 0.911 175 N CB 0.096 38.609 38.487 0.044 0.000 0.964 175 N HN 0.636 nan 8.380 nan 0.000 0.447 176 Q N 0.023 119.874 119.800 0.085 0.000 2.479 176 Q HA 0.153 4.493 4.340 0.000 0.000 0.276 176 Q C -1.602 174.493 176.000 0.158 0.000 0.989 176 Q CA -0.815 55.035 55.803 0.078 0.000 0.864 176 Q CB 1.270 30.044 28.738 0.059 0.000 1.444 176 Q HN 0.394 nan 8.270 nan 0.000 0.388 177 Q N 1.806 121.651 119.800 0.074 0.000 2.492 177 Q HA 0.591 4.931 4.340 0.000 0.000 0.238 177 Q C -0.673 175.477 176.000 0.250 0.000 1.045 177 Q CA -0.249 55.591 55.803 0.062 0.000 0.934 177 Q CB 0.556 29.217 28.738 -0.128 0.000 1.276 177 Q HN 0.517 nan 8.270 nan 0.000 0.521 178 F N -2.209 117.849 119.950 0.180 0.000 2.668 178 F HA 0.565 5.092 4.527 0.000 0.000 0.309 178 F C -1.732 174.308 175.800 0.400 0.000 1.117 178 F CA -1.723 56.435 58.000 0.262 0.000 0.951 178 F CB 0.835 39.901 39.000 0.109 0.000 1.323 178 F HN 0.484 nan 8.300 nan 0.000 0.451 179 L N 3.330 124.798 121.223 0.408 0.000 2.371 179 L HA 0.796 5.136 4.340 0.000 0.000 0.272 179 L C -0.384 176.509 176.870 0.039 0.000 1.124 179 L CA -0.379 54.438 54.840 -0.038 0.000 0.816 179 L CB 1.448 43.364 42.059 -0.239 0.000 1.129 179 L HN 0.821 nan 8.230 nan 0.000 0.448 180 V N 2.060 121.948 119.914 -0.044 0.000 3.188 180 V HA 0.502 4.622 4.120 0.000 0.000 0.305 180 V C -1.602 174.523 176.094 0.051 0.000 1.232 180 V CA -1.017 61.300 62.300 0.028 0.000 1.043 180 V CB 1.539 33.409 31.823 0.079 0.000 1.068 180 V HN 0.672 nan 8.190 nan 0.000 0.439 181 Y N 1.677 121.958 120.300 -0.032 0.000 2.353 181 Y HA 0.738 5.288 4.550 0.000 0.000 0.340 181 Y C -0.090 175.872 175.900 0.102 0.000 0.972 181 Y CA -0.796 57.324 58.100 0.034 0.000 1.157 181 Y CB 0.782 39.252 38.460 0.017 0.000 1.157 181 Y HN 0.974 nan 8.280 nan 0.000 0.495 182 c N 5.806 124.121 118.600 -0.475 0.000 2.365 182 c HA 0.379 4.949 4.570 0.000 0.000 0.351 182 c C -0.040 173.680 174.090 -0.617 0.000 1.240 182 c CA -0.716 55.360 56.329 -0.422 0.000 2.062 182 c CB 0.509 42.755 42.510 -0.440 0.000 2.387 182 c HN 0.856 nan 8.230 nan 0.000 0.537 183 E N 2.964 123.005 120.200 -0.266 0.000 2.114 183 E HA 0.565 4.915 4.350 0.000 0.000 0.266 183 E C -1.317 175.285 176.600 0.003 0.000 0.896 183 E CA -0.245 56.081 56.400 -0.125 0.000 0.750 183 E CB 0.574 30.289 29.700 0.024 0.000 1.121 183 E HN 0.655 nan 8.360 nan 0.000 0.413 184 I N 4.909 125.450 120.570 -0.049 0.000 2.382 184 I HA 0.223 4.393 4.170 0.000 0.000 0.286 184 I C -0.124 175.996 176.117 0.006 0.000 1.002 184 I CA -0.929 60.350 61.300 -0.035 0.000 1.135 184 I CB 1.310 39.243 38.000 -0.112 0.000 1.288 184 I HN 0.602 nan 8.210 nan 0.000 0.448 185 D N 4.227 124.650 120.400 0.038 0.000 2.507 185 D HA 0.283 4.923 4.640 0.000 0.000 0.280 185 D C 1.356 177.658 176.300 0.004 0.000 1.219 185 D CA -0.492 53.529 54.000 0.034 0.000 1.085 185 D CB 0.506 41.347 40.800 0.068 0.000 1.134 185 D HN 0.458 nan 8.370 nan 0.000 0.583 186 G N -1.195 107.606 108.800 0.003 0.000 2.403 186 G HA2 -0.178 3.782 3.960 0.000 0.000 0.216 186 G HA3 -0.178 3.782 3.960 0.000 0.000 0.216 186 G C 1.259 176.147 174.900 -0.019 0.000 1.154 186 G CA 0.386 45.481 45.100 -0.008 0.000 0.784 186 G HN 0.423 nan 8.290 nan 0.000 0.538 187 S N 0.522 116.211 115.700 -0.018 0.000 2.653 187 S HA 0.249 4.719 4.470 0.000 0.000 0.233 187 S C 1.836 176.403 174.600 -0.055 0.000 0.970 187 S CA 0.831 59.011 58.200 -0.034 0.000 0.947 187 S CB -0.477 62.704 63.200 -0.032 0.000 0.771 187 S HN 1.209 nan 8.310 nan 0.000 0.538 188 G N 2.032 110.800 108.800 -0.054 0.000 2.160 188 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 188 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 188 G C -0.273 174.561 174.900 -0.110 0.000 1.008 188 G CA -0.315 44.738 45.100 -0.077 0.000 0.724 188 G HN 0.489 nan 8.290 nan 0.000 0.514 189 N N 0.634 119.272 118.700 -0.104 0.000 2.455 189 N HA 0.532 5.272 4.740 0.000 0.000 0.280 189 N C 0.389 175.803 175.510 -0.160 0.000 1.055 189 N CA 0.653 53.594 53.050 -0.182 0.000 0.961 189 N CB 1.608 39.981 38.487 -0.190 0.000 1.121 189 N HN 0.472 nan 8.380 nan 0.000 0.476 190 G N 1.665 110.318 108.800 -0.245 0.000 2.588 190 G HA2 0.401 4.361 3.960 0.000 0.000 0.312 190 G HA3 0.401 4.361 3.960 0.000 0.000 0.312 190 G C -1.053 173.757 174.900 -0.150 0.000 1.257 190 G CA -0.560 44.436 45.100 -0.173 0.000 0.994 190 G HN 0.424 nan 8.290 nan 0.000 0.498 191 W N 1.597 122.834 121.300 -0.105 0.000 2.365 191 W HA 0.466 5.126 4.660 0.000 0.000 0.316 191 W C 0.388 176.882 176.519 -0.041 0.000 1.164 191 W CA -0.451 56.864 57.345 -0.051 0.000 1.204 191 W CB 1.614 31.047 29.460 -0.046 0.000 1.213 191 W HN 0.270 nan 8.180 nan 0.000 0.539 192 T N 3.117 117.841 114.554 0.284 0.000 2.738 192 T HA 0.340 4.690 4.350 0.000 0.000 0.298 192 T C -0.166 174.701 174.700 0.277 0.000 0.962 192 T CA -0.605 61.628 62.100 0.222 0.000 0.972 192 T CB 0.365 69.365 68.868 0.219 0.000 0.928 192 T HN 0.083 nan 8.240 nan 0.000 0.474 193 V N 5.376 125.460 119.914 0.284 0.000 2.498 193 V HA 0.274 4.394 4.120 0.000 0.000 0.279 193 V C 0.588 176.906 176.094 0.374 0.000 1.048 193 V CA -0.288 62.171 62.300 0.266 0.000 0.967 193 V CB 0.288 32.365 31.823 0.423 0.000 0.988 193 V HN 0.967 nan 8.190 nan 0.000 0.473 194 F N 1.293 121.325 119.950 0.137 0.000 2.706 194 F HA 0.520 5.047 4.527 0.000 0.000 0.313 194 F C 0.260 175.929 175.800 -0.218 0.000 1.096 194 F CA -0.239 57.775 58.000 0.023 0.000 1.219 194 F CB 0.270 39.177 39.000 -0.156 0.000 1.051 194 F HN 0.446 nan 8.300 nan 0.000 0.568 195 Q N 1.845 121.439 119.800 -0.345 0.000 2.391 195 Q HA 0.492 4.832 4.340 0.000 0.000 0.279 195 Q C -2.030 173.659 176.000 -0.519 0.000 1.028 195 Q CA -0.500 55.123 55.803 -0.300 0.000 0.836 195 Q CB 2.851 31.714 28.738 0.208 0.000 1.414 195 Q HN 0.299 nan 8.270 nan 0.000 0.397 196 K N 2.045 122.132 120.400 -0.523 0.000 2.571 196 K HA 0.485 4.805 4.320 0.000 0.000 0.252 196 K C -1.770 174.710 176.600 -0.200 0.000 0.956 196 K CA -0.387 55.660 56.287 -0.399 0.000 0.822 196 K CB 1.117 33.297 32.500 -0.534 0.000 1.286 196 K HN 0.464 nan 8.250 nan 0.000 0.439 197 R N 4.057 124.465 120.500 -0.154 0.000 2.621 197 R HA 0.545 4.885 4.340 0.000 0.000 0.292 197 R C -0.239 176.040 176.300 -0.035 0.000 0.969 197 R CA -0.810 55.236 56.100 -0.090 0.000 0.887 197 R CB 1.122 31.365 30.300 -0.094 0.000 1.180 197 R HN 0.642 nan 8.270 nan 0.000 0.450 198 L N -2.173 119.029 121.223 -0.034 0.000 3.857 198 L HA 0.386 4.726 4.340 0.000 0.000 0.369 198 L C -0.399 176.401 176.870 -0.117 0.000 1.105 198 L CA -0.222 54.589 54.840 -0.048 0.000 1.360 198 L CB -0.011 42.001 42.059 -0.077 0.000 1.813 198 L HN 0.550 nan 8.230 nan 0.000 0.630 199 D N -0.745 119.415 120.400 -0.401 0.000 2.768 199 D HA 0.561 5.201 4.640 0.000 0.000 0.327 199 D C 0.339 175.879 176.300 -1.268 0.000 1.302 199 D CA 0.040 53.636 54.000 -0.673 0.000 0.897 199 D CB 0.572 41.212 40.800 -0.267 0.000 1.420 199 D HN -0.009 nan 8.370 nan 0.000 0.494 200 G N -0.982 107.223 108.800 -0.992 0.000 3.949 200 G HA2 0.300 4.260 3.960 0.000 0.000 0.295 200 G HA3 0.300 4.260 3.960 0.000 0.000 0.295 200 G C 0.801 175.581 174.900 -0.200 0.000 1.286 200 G CA 0.268 44.988 45.100 -0.634 0.000 1.171 200 G HN 0.478 nan 8.290 nan 0.000 0.586 201 S N -0.726 114.887 115.700 -0.146 0.000 2.387 201 S HA 0.024 4.494 4.470 0.000 0.000 0.226 201 S C 0.848 175.491 174.600 0.073 0.000 1.026 201 S CA 0.419 58.607 58.200 -0.019 0.000 0.972 201 S CB 0.062 63.258 63.200 -0.007 0.000 0.814 201 S HN 0.024 nan 8.310 nan 0.000 0.477 202 V N 2.884 122.897 119.914 0.165 0.000 2.394 202 V HA 0.409 4.529 4.120 0.000 0.000 0.282 202 V C -0.475 175.793 176.094 0.290 0.000 1.031 202 V CA -0.917 61.523 62.300 0.234 0.000 0.881 202 V CB 1.322 33.346 31.823 0.334 0.000 0.982 202 V HN 0.335 nan 8.190 nan 0.000 0.451 203 D N 2.805 123.276 120.400 0.118 0.000 2.348 203 D HA 0.207 4.847 4.640 0.000 0.000 0.253 203 D C 0.150 176.451 176.300 0.001 0.000 1.161 203 D CA 0.027 54.085 54.000 0.098 0.000 0.876 203 D CB 0.779 41.574 40.800 -0.008 0.000 1.160 203 D HN 0.361 nan 8.370 nan 0.000 0.459 204 F N 2.165 122.117 119.950 0.002 0.000 2.732 204 F HA 0.176 4.703 4.527 0.000 0.000 0.303 204 F C 1.430 177.255 175.800 0.041 0.000 1.110 204 F CA -0.076 57.951 58.000 0.045 0.000 1.355 204 F CB 0.074 39.186 39.000 0.185 0.000 1.081 204 F HN 0.228 nan 8.300 nan 0.000 0.565 205 K N 2.143 122.590 120.400 0.078 0.000 2.180 205 K HA 0.134 4.454 4.320 0.000 0.000 0.250 205 K C -0.299 176.320 176.600 0.032 0.000 1.135 205 K CA 0.029 56.393 56.287 0.128 0.000 1.037 205 K CB -0.056 32.493 32.500 0.081 0.000 1.624 205 K HN -0.101 nan 8.250 nan 0.000 0.382 206 K N 1.581 121.994 120.400 0.021 0.000 2.350 206 K HA 0.227 4.547 4.320 0.000 0.000 0.241 206 K C 0.076 176.804 176.600 0.214 0.000 0.994 206 K CA -0.861 55.333 56.287 -0.155 0.000 0.839 206 K CB 1.280 33.207 32.500 -0.955 0.000 1.244 206 K HN 0.562 nan 8.250 nan 0.000 0.443 207 N N -0.813 117.976 118.700 0.149 0.000 2.374 207 N HA 0.038 4.778 4.740 0.000 0.000 0.284 207 N C 1.020 176.648 175.510 0.196 0.000 1.280 207 N CA -0.445 52.657 53.050 0.086 0.000 0.963 207 N CB 0.166 38.659 38.487 0.010 0.000 1.141 207 N HN 0.673 nan 8.380 nan 0.000 0.565 208 W N 0.048 121.318 121.300 -0.049 0.000 2.355 208 W HA -0.070 4.590 4.660 0.000 0.000 0.309 208 W C 1.438 178.016 176.519 0.098 0.000 1.206 208 W CA 1.083 58.462 57.345 0.057 0.000 1.284 208 W CB -0.293 29.149 29.460 -0.029 0.000 1.145 208 W HN 0.463 nan 8.180 nan 0.000 0.502 209 I N 0.950 121.620 120.570 0.166 0.000 2.226 209 I HA -0.371 3.799 4.170 0.000 0.000 0.245 209 I C 2.627 178.744 176.117 -0.001 0.000 1.100 209 I CA 1.583 62.924 61.300 0.069 0.000 1.374 209 I CB -0.594 37.473 38.000 0.111 0.000 1.057 209 I HN 0.072 nan 8.210 nan 0.000 0.413 210 Q N -0.394 119.417 119.800 0.018 0.000 2.084 210 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 210 Q C 2.109 178.166 176.000 0.095 0.000 0.978 210 Q CA 1.651 57.465 55.803 0.018 0.000 0.844 210 Q CB -0.191 28.477 28.738 -0.117 0.000 0.898 210 Q HN 0.477 nan 8.270 nan 0.000 0.426 211 Y N 0.933 121.255 120.300 0.037 0.000 2.421 211 Y HA -0.150 4.400 4.550 0.000 0.000 0.292 211 Y C 2.260 178.030 175.900 -0.216 0.000 1.136 211 Y CA 1.085 59.167 58.100 -0.030 0.000 1.255 211 Y CB 0.105 38.416 38.460 -0.249 0.000 0.991 211 Y HN 0.006 nan 8.280 nan 0.000 0.552 212 K N 0.047 120.306 120.400 -0.236 0.000 2.076 212 K HA -0.106 4.214 4.320 0.000 0.000 0.204 212 K C 1.485 177.946 176.600 -0.232 0.000 1.051 212 K CA 1.359 57.416 56.287 -0.382 0.000 0.949 212 K CB 0.164 32.473 32.500 -0.319 0.000 0.726 212 K HN 0.135 nan 8.250 nan 0.000 0.443 213 E N 0.086 120.220 120.200 -0.111 0.000 2.318 213 E HA 0.103 4.453 4.350 0.000 0.000 0.193 213 E C 0.715 177.263 176.600 -0.087 0.000 0.998 213 E CA 0.764 57.107 56.400 -0.095 0.000 0.859 213 E CB 0.614 30.290 29.700 -0.039 0.000 0.812 213 E HN 0.494 nan 8.360 nan 0.000 0.492 214 G N 1.311 110.108 108.800 -0.005 0.000 2.619 214 G HA2 0.032 3.992 3.960 0.000 0.000 0.686 214 G HA3 0.032 3.992 3.960 0.000 0.000 0.686 214 G C -0.686 174.239 174.900 0.042 0.000 1.256 214 G CA -0.495 44.587 45.100 -0.031 0.000 0.826 214 G HN 0.165 nan 8.290 nan 0.000 0.619 215 F N -1.594 118.333 119.950 -0.038 0.000 2.741 215 F HA 0.921 5.448 4.527 0.000 0.000 0.313 215 F C 0.675 176.418 175.800 -0.096 0.000 1.153 215 F CA -0.078 57.838 58.000 -0.139 0.000 0.931 215 F CB 1.032 39.881 39.000 -0.252 0.000 1.335 215 F HN 2.554 nan 8.300 nan 0.000 0.460 216 G N 0.750 109.595 108.800 0.075 0.000 2.582 216 G HA2 0.220 4.180 3.960 0.000 0.000 0.222 216 G HA3 0.220 4.180 3.960 0.000 0.000 0.222 216 G C -2.022 172.746 174.900 -0.219 0.000 1.311 216 G CA -0.529 44.597 45.100 0.044 0.000 0.915 216 G HN 1.289 nan 8.290 nan 0.000 0.528 217 H N -1.393 117.757 119.070 0.132 0.000 2.747 217 H HA 0.743 5.299 4.556 0.000 0.000 0.371 217 H C 0.073 175.363 175.328 -0.063 0.000 1.161 217 H CA -0.713 55.351 56.048 0.027 0.000 1.167 217 H CB 1.674 31.454 29.762 0.029 0.000 1.732 217 H HN 0.517 nan 8.280 nan 0.000 0.544 218 L N 2.060 123.250 121.223 -0.054 0.000 2.307 218 L HA 0.508 4.848 4.340 0.000 0.000 0.284 218 L C -0.267 176.560 176.870 -0.072 0.000 1.023 218 L CA -0.604 54.105 54.840 -0.219 0.000 0.810 218 L CB 1.276 43.164 42.059 -0.285 0.000 1.231 218 L HN 0.700 nan 8.230 nan 0.000 0.423 219 S N 1.522 117.176 115.700 -0.077 0.000 2.542 219 S HA 0.555 5.025 4.470 0.000 0.000 0.293 219 S C -2.392 172.226 174.600 0.030 0.000 1.089 219 S CA -1.426 56.755 58.200 -0.032 0.000 0.961 219 S CB 2.260 65.436 63.200 -0.040 0.000 1.062 219 S HN 0.286 nan 8.310 nan 0.000 0.483 220 P HA -0.022 nan 4.420 nan 0.000 0.218 220 P C 1.353 178.775 177.300 0.204 0.000 1.149 220 P CA 1.298 64.492 63.100 0.156 0.000 0.817 220 P CB -0.160 31.576 31.700 0.060 0.000 0.785 221 T N -5.293 109.312 114.554 0.085 0.000 3.107 221 T HA 0.277 4.627 4.350 0.000 0.000 0.249 221 T C 1.356 176.048 174.700 -0.014 0.000 1.096 221 T CA 0.258 62.395 62.100 0.063 0.000 1.012 221 T CB -1.137 67.743 68.868 0.019 0.000 0.977 221 T HN 0.202 nan 8.240 nan 0.000 0.527 222 G N 2.253 110.940 108.800 -0.189 0.000 2.366 222 G HA2 -0.259 3.701 3.960 0.000 0.000 0.299 222 G HA3 -0.259 3.701 3.960 0.000 0.000 0.299 222 G C 0.484 175.257 174.900 -0.210 0.000 1.020 222 G CA 0.588 45.384 45.100 -0.506 0.000 1.026 222 G HN 1.050 nan 8.290 nan 0.000 0.512 223 T N -3.235 111.249 114.554 -0.116 0.000 3.182 223 T HA 0.535 4.885 4.350 0.000 0.000 0.277 223 T C 0.554 175.236 174.700 -0.031 0.000 1.013 223 T CA 0.674 62.736 62.100 -0.063 0.000 0.900 223 T CB 1.255 70.098 68.868 -0.042 0.000 1.098 223 T HN 0.852 nan 8.240 nan 0.000 0.543 224 T N 0.900 115.453 114.554 -0.001 0.000 2.924 224 T HA 0.479 4.829 4.350 0.000 0.000 0.291 224 T C -1.227 173.581 174.700 0.181 0.000 1.045 224 T CA -0.644 61.508 62.100 0.087 0.000 1.015 224 T CB 1.830 70.768 68.868 0.117 0.000 1.103 224 T HN 0.283 nan 8.240 nan 0.000 0.496 225 E N 1.876 122.207 120.200 0.217 0.000 2.242 225 E HA 0.632 4.982 4.350 0.000 0.000 0.275 225 E C -0.908 175.945 176.600 0.420 0.000 1.002 225 E CA -0.561 55.988 56.400 0.247 0.000 0.841 225 E CB 1.437 31.295 29.700 0.263 0.000 1.109 225 E HN 0.582 nan 8.360 nan 0.000 0.394 226 F N -0.997 119.111 119.950 0.264 0.000 2.878 226 F HA 0.429 4.956 4.527 0.000 0.000 0.322 226 F C -2.247 173.618 175.800 0.108 0.000 1.154 226 F CA -1.267 56.782 58.000 0.081 0.000 0.896 226 F CB 1.098 40.094 39.000 -0.006 0.000 1.313 226 F HN 0.541 nan 8.300 nan 0.000 0.451 227 W N 5.134 126.253 121.300 -0.302 0.000 2.587 227 W HA 0.396 5.056 4.660 0.000 0.000 0.324 227 W C -0.241 176.216 176.519 -0.104 0.000 1.008 227 W CA -0.936 56.200 57.345 -0.350 0.000 1.265 227 W CB 2.031 30.820 29.460 -1.118 0.000 1.328 227 W HN 0.910 nan 8.180 nan 0.000 0.432 228 L N 5.416 126.550 121.223 -0.148 0.000 2.043 228 L HA 0.099 4.439 4.340 0.000 0.000 0.212 228 L C 0.850 177.509 176.870 -0.352 0.000 1.075 228 L CA 2.939 57.701 54.840 -0.130 0.000 0.752 228 L CB -0.684 41.374 42.059 -0.002 0.000 0.891 228 L HN 0.665 nan 8.230 nan 0.000 0.432 229 G N -1.818 106.581 108.800 -0.668 0.000 2.957 229 G HA2 -0.167 3.793 3.960 0.000 0.000 0.636 229 G HA3 -0.167 3.793 3.960 0.000 0.000 0.636 229 G C 0.036 174.609 174.900 -0.545 0.000 1.401 229 G CA -0.048 44.801 45.100 -0.419 0.000 0.941 229 G HN 0.284 nan 8.290 nan 0.000 0.610 230 N N 0.080 118.451 118.700 -0.549 0.000 2.104 230 N HA -0.173 4.567 4.740 0.000 0.000 0.190 230 N C 1.980 176.965 175.510 -0.875 0.000 1.024 230 N CA 1.535 54.031 53.050 -0.924 0.000 0.853 230 N CB 0.052 37.530 38.487 -1.682 0.000 1.008 230 N HN 0.632 nan 8.380 nan 0.000 0.424 231 E N 1.667 121.462 120.200 -0.675 0.000 2.051 231 E HA -0.153 4.197 4.350 0.000 0.000 0.192 231 E C 1.541 178.024 176.600 -0.196 0.000 0.991 231 E CA 1.506 57.776 56.400 -0.217 0.000 0.799 231 E CB 0.093 29.726 29.700 -0.110 0.000 0.748 231 E HN 0.213 nan 8.360 nan 0.000 0.449 232 K N -0.060 120.100 120.400 -0.400 0.000 2.026 232 K HA -0.093 4.227 4.320 0.000 0.000 0.208 232 K C 2.273 178.729 176.600 -0.239 0.000 1.048 232 K CA 1.678 57.666 56.287 -0.498 0.000 0.929 232 K CB -0.306 31.685 32.500 -0.847 0.000 0.713 232 K HN 0.203 nan 8.250 nan 0.000 0.439 233 I N 0.452 120.841 120.570 -0.303 0.000 2.264 233 I HA -0.311 3.859 4.170 0.000 0.000 0.248 233 I C 2.567 178.602 176.117 -0.137 0.000 1.111 233 I CA 1.444 62.576 61.300 -0.280 0.000 1.382 233 I CB -0.391 37.279 38.000 -0.550 0.000 1.060 233 I HN 0.286 nan 8.210 nan 0.000 0.418 234 H N 1.463 120.430 119.070 -0.170 0.000 2.299 234 H HA -0.114 4.442 4.556 0.000 0.000 0.302 234 H C 2.110 177.409 175.328 -0.047 0.000 1.078 234 H CA 1.743 57.757 56.048 -0.057 0.000 1.323 234 H CB -0.335 29.473 29.762 0.077 0.000 1.381 234 H HN 0.174 nan 8.280 nan 0.000 0.498 235 L N -0.194 120.869 121.223 -0.267 0.000 2.079 235 L HA -0.160 4.180 4.340 0.000 0.000 0.210 235 L C 2.555 179.332 176.870 -0.156 0.000 1.081 235 L CA 1.396 56.092 54.840 -0.240 0.000 0.752 235 L CB -0.373 41.663 42.059 -0.038 0.000 0.896 235 L HN 0.362 nan 8.230 nan 0.000 0.433 236 I N -0.562 119.941 120.570 -0.112 0.000 2.286 236 I HA -0.223 3.947 4.170 0.000 0.000 0.245 236 I C 2.611 178.437 176.117 -0.485 0.000 1.104 236 I CA 1.513 62.717 61.300 -0.160 0.000 1.397 236 I CB -0.283 37.673 38.000 -0.073 0.000 1.072 236 I HN 0.308 nan 8.210 nan 0.000 0.417 237 S N -0.713 114.723 115.700 -0.440 0.000 2.522 237 S HA -0.050 4.420 4.470 0.000 0.000 0.227 237 S C 1.440 175.920 174.600 -0.199 0.000 0.986 237 S CA 0.883 58.802 58.200 -0.469 0.000 0.929 237 S CB -0.561 62.561 63.200 -0.129 0.000 0.769 237 S HN 0.553 nan 8.310 nan 0.000 0.529 238 T N -0.948 113.486 114.554 -0.199 0.000 3.288 238 T HA 0.248 4.598 4.350 0.000 0.000 0.293 238 T C 1.253 175.905 174.700 -0.080 0.000 1.008 238 T CA -0.310 61.721 62.100 -0.114 0.000 0.929 238 T CB -0.125 68.642 68.868 -0.167 0.000 1.152 238 T HN 0.509 nan 8.240 nan 0.000 0.517 239 Q N 1.867 121.640 119.800 -0.044 0.000 2.308 239 Q HA 0.040 4.380 4.340 0.000 0.000 0.209 239 Q C 1.121 177.139 176.000 0.030 0.000 0.985 239 Q CA 1.077 56.880 55.803 0.000 0.000 0.881 239 Q CB -0.550 28.215 28.738 0.045 0.000 0.917 239 Q HN 0.767 nan 8.270 nan 0.000 0.443 240 S N -2.214 113.518 115.700 0.053 0.000 2.710 240 S HA 0.349 4.819 4.470 0.000 0.000 0.283 240 S C 0.722 175.363 174.600 0.068 0.000 1.181 240 S CA -0.253 57.977 58.200 0.050 0.000 1.217 240 S CB -0.400 62.826 63.200 0.044 0.000 1.247 240 S HN 0.234 nan 8.310 nan 0.000 0.432 241 A N 1.929 124.781 122.820 0.054 0.000 1.883 241 A HA -0.053 4.267 4.320 0.000 0.000 0.222 241 A C 1.581 179.209 177.584 0.073 0.000 1.339 241 A CA 2.244 54.313 52.037 0.054 0.000 0.692 241 A CB -2.334 16.690 19.000 0.040 0.000 0.845 241 A HN 1.811 nan 8.150 nan 0.000 0.467 242 I N -0.236 120.376 120.570 0.070 0.000 3.353 242 I HA 0.019 4.189 4.170 0.000 0.000 0.323 242 I C -2.222 173.971 176.117 0.127 0.000 1.254 242 I CA -0.945 60.394 61.300 0.064 0.000 1.395 242 I CB -0.697 37.322 38.000 0.033 0.000 1.387 242 I HN 0.177 nan 8.210 nan 0.000 0.504 243 P HA 0.261 nan 4.420 nan 0.000 0.277 243 P C -1.273 176.131 177.300 0.173 0.000 1.240 243 P CA 0.069 63.267 63.100 0.163 0.000 0.798 243 P CB 0.888 32.645 31.700 0.096 0.000 0.979 244 Y N -0.068 120.319 120.300 0.145 0.000 2.587 244 Y HA 0.601 5.151 4.550 0.000 0.000 0.337 244 Y C 0.363 176.407 175.900 0.241 0.000 1.065 244 Y CA -0.657 57.561 58.100 0.197 0.000 1.126 244 Y CB 2.180 40.784 38.460 0.239 0.000 1.279 244 Y HN 0.450 nan 8.280 nan 0.000 0.489 245 A N 1.986 125.036 122.820 0.383 0.000 2.401 245 A HA 0.727 5.047 4.320 0.000 0.000 0.310 245 A C -2.159 175.596 177.584 0.285 0.000 1.075 245 A CA -0.623 51.607 52.037 0.322 0.000 0.746 245 A CB 1.378 20.535 19.000 0.262 0.000 1.277 245 A HN 0.619 nan 8.150 nan 0.000 0.425 246 L N 1.370 122.716 121.223 0.204 0.000 2.346 246 L HA 0.844 5.184 4.340 0.000 0.000 0.276 246 L C -0.176 176.772 176.870 0.130 0.000 1.006 246 L CA -0.358 54.490 54.840 0.014 0.000 0.817 246 L CB 1.618 43.440 42.059 -0.394 0.000 1.272 246 L HN 0.787 nan 8.230 nan 0.000 0.421 247 R N 3.963 124.488 120.500 0.041 0.000 2.513 247 R HA 0.761 5.101 4.340 0.000 0.000 0.301 247 R C -1.966 174.185 176.300 -0.248 0.000 0.968 247 R CA -0.658 55.379 56.100 -0.104 0.000 0.872 247 R CB 1.863 32.005 30.300 -0.264 0.000 1.177 247 R HN 0.576 nan 8.270 nan 0.000 0.444 248 V N 3.612 123.363 119.914 -0.270 0.000 2.427 248 V HA 0.351 4.471 4.120 0.000 0.000 0.286 248 V C -0.330 175.478 176.094 -0.477 0.000 1.034 248 V CA -0.507 61.550 62.300 -0.405 0.000 0.893 248 V CB 1.551 33.008 31.823 -0.610 0.000 0.982 248 V HN 0.814 nan 8.190 nan 0.000 0.452 249 E N 4.404 124.332 120.200 -0.453 0.000 2.220 249 E HA 0.584 4.934 4.350 0.000 0.000 0.256 249 E C -1.473 174.882 176.600 -0.409 0.000 0.881 249 E CA -0.460 55.681 56.400 -0.432 0.000 0.766 249 E CB 1.310 30.782 29.700 -0.379 0.000 1.187 249 E HN 0.589 nan 8.360 nan 0.000 0.419 250 L N 2.772 123.704 121.223 -0.484 0.000 2.334 250 L HA 0.601 4.941 4.340 0.000 0.000 0.272 250 L C -0.131 176.576 176.870 -0.271 0.000 1.020 250 L CA -0.783 53.833 54.840 -0.374 0.000 0.812 250 L CB 1.772 43.573 42.059 -0.431 0.000 1.264 250 L HN 0.506 nan 8.230 nan 0.000 0.439 251 E N 1.443 121.601 120.200 -0.070 0.000 2.263 251 E HA 0.190 4.540 4.350 0.000 0.000 0.268 251 E C -1.590 175.090 176.600 0.135 0.000 0.884 251 E CA -0.681 55.733 56.400 0.023 0.000 0.766 251 E CB 1.810 31.460 29.700 -0.084 0.000 1.196 251 E HN 0.684 nan 8.360 nan 0.000 0.416 252 D N 2.249 122.840 120.400 0.318 0.000 2.478 252 D HA 0.032 4.672 4.640 0.000 0.000 0.269 252 D C 0.267 176.622 176.300 0.091 0.000 1.232 252 D CA -0.441 53.731 54.000 0.287 0.000 1.059 252 D CB 0.306 41.232 40.800 0.210 0.000 1.104 252 D HN 0.551 nan 8.370 nan 0.000 0.566 253 W N -0.769 120.683 121.300 0.253 0.000 3.310 253 W HA 0.226 4.886 4.660 0.000 0.000 0.259 253 W C 0.667 177.260 176.519 0.123 0.000 1.324 253 W CA -0.292 57.143 57.345 0.151 0.000 1.636 253 W CB -0.595 28.930 29.460 0.109 0.000 1.104 253 W HN 0.319 nan 8.180 nan 0.000 0.722 254 N N -0.541 118.308 118.700 0.248 0.000 2.433 254 N HA 0.192 4.932 4.740 0.000 0.000 0.270 254 N C 1.356 176.934 175.510 0.113 0.000 1.354 254 N CA 0.298 53.446 53.050 0.164 0.000 0.889 254 N CB 0.769 39.333 38.487 0.128 0.000 1.285 254 N HN 0.097 nan 8.380 nan 0.000 0.503 255 G N 1.388 110.243 108.800 0.091 0.000 2.238 255 G HA2 -0.372 3.588 3.960 0.000 0.000 0.270 255 G HA3 -0.372 3.588 3.960 0.000 0.000 0.270 255 G C 0.345 175.291 174.900 0.077 0.000 0.977 255 G CA 0.343 45.479 45.100 0.059 0.000 0.639 255 G HN 0.354 nan 8.290 nan 0.000 0.544 256 R N 1.209 121.790 120.500 0.134 0.000 2.491 256 R HA 0.480 4.820 4.340 0.000 0.000 0.283 256 R C 0.709 177.154 176.300 0.242 0.000 1.072 256 R CA 0.818 57.034 56.100 0.193 0.000 1.048 256 R CB 0.635 31.090 30.300 0.259 0.000 0.983 256 R HN 0.450 nan 8.270 nan 0.000 0.450 257 T N -1.376 113.233 114.554 0.093 0.000 2.924 257 T HA 0.649 4.999 4.350 0.000 0.000 0.291 257 T C -0.290 174.215 174.700 -0.325 0.000 1.045 257 T CA -0.779 61.248 62.100 -0.121 0.000 1.015 257 T CB 1.935 70.715 68.868 -0.148 0.000 1.103 257 T HN 0.604 nan 8.240 nan 0.000 0.496 258 S N 0.200 115.494 115.700 -0.677 0.000 2.638 258 S HA 0.899 5.369 4.470 0.000 0.000 0.274 258 S C -0.537 173.686 174.600 -0.629 0.000 1.157 258 S CA -0.471 57.274 58.200 -0.760 0.000 0.826 258 S CB 1.480 63.775 63.200 -1.508 0.000 1.139 258 S HN 1.576 nan 8.310 nan 0.000 0.474 259 T N -2.581 111.687 114.554 -0.477 0.000 2.816 259 T HA 0.887 5.238 4.350 0.000 0.000 0.299 259 T C -1.105 173.426 174.700 -0.281 0.000 1.230 259 T CA -0.560 61.300 62.100 -0.399 0.000 1.007 259 T CB 1.285 69.971 68.868 -0.303 0.000 1.289 259 T HN 2.099 nan 8.240 nan 0.000 0.508 260 A N 1.448 124.121 122.820 -0.245 0.000 2.491 260 A HA 0.661 4.981 4.320 0.000 0.000 0.293 260 A C -1.617 175.863 177.584 -0.173 0.000 1.047 260 A CA -0.824 51.175 52.037 -0.064 0.000 0.735 260 A CB 1.241 20.332 19.000 0.151 0.000 1.281 260 A HN 0.801 nan 8.150 nan 0.000 0.398 261 D N 0.588 120.778 120.400 -0.351 0.000 2.269 261 D HA 0.621 5.261 4.640 0.000 0.000 0.244 261 D C -1.408 174.520 176.300 -0.621 0.000 0.992 261 D CA 0.335 54.153 54.000 -0.305 0.000 0.894 261 D CB 1.508 42.200 40.800 -0.180 0.000 1.248 261 D HN 0.421 nan 8.370 nan 0.000 0.468 262 Y N -0.007 120.283 120.300 -0.016 0.000 2.354 262 Y HA 0.474 5.024 4.550 0.000 0.000 0.330 262 Y C 0.183 176.074 175.900 -0.016 0.000 1.011 262 Y CA -1.007 57.060 58.100 -0.055 0.000 1.099 262 Y CB 1.823 40.265 38.460 -0.031 0.000 1.179 262 Y HN 0.396 nan 8.280 nan 0.000 0.442 263 A N 3.015 125.745 122.820 -0.150 0.000 2.340 263 A HA 0.603 4.923 4.320 0.000 0.000 0.268 263 A C 0.244 177.675 177.584 -0.255 0.000 1.100 263 A CA -0.523 51.288 52.037 -0.376 0.000 0.803 263 A CB 0.098 18.431 19.000 -1.111 0.000 1.043 263 A HN 0.929 nan 8.150 nan 0.000 0.488 264 M N 0.328 119.788 119.600 -0.233 0.000 2.249 264 M HA -0.171 4.309 4.480 0.000 0.000 0.198 264 M C -0.361 176.029 176.300 0.150 0.000 0.394 264 M CA 0.567 55.828 55.300 -0.065 0.000 0.427 264 M CB -2.043 30.457 32.600 -0.166 0.000 1.307 264 M HN 0.662 nan 8.290 nan 0.000 0.924 265 F N 1.386 121.417 119.950 0.135 0.000 2.484 265 F HA 0.539 5.066 4.527 0.000 0.000 0.360 265 F C 0.552 176.426 175.800 0.123 0.000 1.101 265 F CA 0.408 58.519 58.000 0.186 0.000 1.251 265 F CB 0.475 39.627 39.000 0.253 0.000 1.132 265 F HN 0.180 nan 8.300 nan 0.000 0.570 266 K N 4.282 124.278 120.400 -0.673 0.000 2.551 266 K HA 0.600 4.920 4.320 0.000 0.000 0.269 266 K C -1.896 174.317 176.600 -0.645 0.000 0.949 266 K CA -1.050 54.948 56.287 -0.482 0.000 0.849 266 K CB 2.630 35.024 32.500 -0.177 0.000 1.411 266 K HN 0.377 nan 8.250 nan 0.000 0.432 267 V N 1.587 121.316 119.914 -0.309 0.000 2.525 267 V HA 0.403 4.523 4.120 0.000 0.000 0.299 267 V C 0.397 176.591 176.094 0.166 0.000 1.034 267 V CA -0.691 61.550 62.300 -0.099 0.000 0.863 267 V CB 1.637 33.457 31.823 -0.005 0.000 0.999 267 V HN 0.957 nan 8.190 nan 0.000 0.423 268 G N 5.864 114.721 108.800 0.095 0.000 2.653 268 G HA2 0.473 4.433 3.960 0.000 0.000 0.265 268 G HA3 0.473 4.433 3.960 0.000 0.000 0.265 268 G C -2.638 172.053 174.900 -0.349 0.000 1.237 268 G CA -0.984 44.122 45.100 0.011 0.000 0.946 268 G HN 0.544 nan 8.290 nan 0.000 0.522 269 P HA 0.122 nan 4.420 nan 0.000 0.274 269 P C 0.615 177.469 177.300 -0.743 0.000 1.260 269 P CA -0.278 62.342 63.100 -0.801 0.000 0.793 269 P CB 0.830 32.297 31.700 -0.388 0.000 1.048 270 E N 0.664 120.377 120.200 -0.812 0.000 2.150 270 E HA -0.195 4.155 4.350 0.000 0.000 0.193 270 E C 1.777 178.153 176.600 -0.374 0.000 0.985 270 E CA 1.135 56.987 56.400 -0.914 0.000 0.814 270 E CB -0.563 28.892 29.700 -0.409 0.000 0.752 270 E HN 0.417 nan 8.360 nan 0.000 0.466 271 A N 0.944 123.609 122.820 -0.258 0.000 1.986 271 A HA -0.209 4.111 4.320 0.000 0.000 0.220 271 A C 1.747 179.251 177.584 -0.133 0.000 1.171 271 A CA 1.896 53.843 52.037 -0.151 0.000 0.640 271 A CB -0.285 18.649 19.000 -0.111 0.000 0.811 271 A HN 0.325 nan 8.150 nan 0.000 0.451 272 D N -1.135 119.171 120.400 -0.156 0.000 2.525 272 D HA 0.158 4.798 4.640 0.000 0.000 0.229 272 D C -0.155 176.121 176.300 -0.041 0.000 1.202 272 D CA -0.131 53.818 54.000 -0.085 0.000 0.828 272 D CB -0.185 40.575 40.800 -0.066 0.000 1.008 272 D HN 0.095 nan 8.370 nan 0.000 0.493 273 K N 0.506 120.872 120.400 -0.057 0.000 3.071 273 K HA -0.263 4.057 4.320 0.000 0.000 0.265 273 K C -0.520 176.251 176.600 0.285 0.000 1.060 273 K CA 0.456 56.845 56.287 0.170 0.000 0.767 273 K CB -2.649 29.980 32.500 0.215 0.000 1.241 273 K HN 0.489 nan 8.250 nan 0.000 0.486 274 Y N -1.551 118.845 120.300 0.160 0.000 3.168 274 Y HA -0.300 4.250 4.550 0.000 0.000 0.207 274 Y C 1.026 177.098 175.900 0.286 0.000 1.280 274 Y CA 1.177 59.347 58.100 0.117 0.000 1.235 274 Y CB -1.797 36.666 38.460 0.005 0.000 1.370 274 Y HN 0.340 nan 8.280 nan 0.000 0.537 275 R N 1.193 121.851 120.500 0.263 0.000 2.585 275 R HA 0.288 4.628 4.340 0.000 0.000 0.275 275 R C 0.068 176.385 176.300 0.029 0.000 1.018 275 R CA -0.246 55.969 56.100 0.191 0.000 1.072 275 R CB 0.345 30.680 30.300 0.059 0.000 0.953 275 R HN 0.490 nan 8.270 nan 0.000 0.419 276 L N 4.493 125.594 121.223 -0.203 0.000 2.289 276 L HA 0.450 4.790 4.340 0.000 0.000 0.285 276 L C -0.761 175.824 176.870 -0.475 0.000 1.049 276 L CA -0.125 54.340 54.840 -0.625 0.000 0.804 276 L CB 1.597 42.755 42.059 -1.503 0.000 1.195 276 L HN 0.912 nan 8.230 nan 0.000 0.428 277 T N 0.898 115.187 114.554 -0.441 0.000 2.883 277 T HA 0.692 5.042 4.350 0.000 0.000 0.301 277 T C -1.044 173.545 174.700 -0.185 0.000 1.158 277 T CA -0.618 61.279 62.100 -0.338 0.000 1.007 277 T CB 1.707 70.434 68.868 -0.235 0.000 1.186 277 T HN 0.674 nan 8.240 nan 0.000 0.499 278 Y N -1.373 118.886 120.300 -0.067 0.000 2.624 278 Y HA 0.836 5.386 4.550 0.000 0.000 0.334 278 Y C 0.713 176.646 175.900 0.054 0.000 1.155 278 Y CA -1.105 57.018 58.100 0.040 0.000 1.046 278 Y CB 0.853 39.447 38.460 0.223 0.000 1.316 278 Y HN 0.783 nan 8.280 nan 0.000 0.457 279 A N 1.279 124.236 122.820 0.228 0.000 1.874 279 A HA 0.327 4.647 4.320 0.000 0.000 0.214 279 A C -0.254 177.594 177.584 0.439 0.000 1.189 279 A CA 1.938 54.085 52.037 0.183 0.000 0.615 279 A CB -0.561 18.465 19.000 0.044 0.000 0.830 279 A HN 1.121 nan 8.150 nan 0.000 0.443 280 Y N -5.312 115.288 120.300 0.499 0.000 2.641 280 Y HA 0.561 5.111 4.550 0.000 0.000 0.333 280 Y C -0.888 175.245 175.900 0.389 0.000 1.174 280 Y CA -2.511 55.876 58.100 0.478 0.000 1.057 280 Y CB 0.126 38.736 38.460 0.250 0.000 1.322 280 Y HN 0.112 nan 8.280 nan 0.000 0.457 281 F N 2.924 123.106 119.950 0.387 0.000 2.506 281 F HA 0.602 5.129 4.527 0.000 0.000 0.371 281 F C 0.689 176.557 175.800 0.112 0.000 1.078 281 F CA -0.296 57.690 58.000 -0.023 0.000 1.195 281 F CB 1.194 40.223 39.000 0.048 0.000 1.099 281 F HN 0.795 nan 8.300 nan 0.000 0.548 282 A N 4.838 127.292 122.820 -0.609 0.000 2.278 282 A HA 0.552 4.872 4.320 0.000 0.000 0.212 282 A C 1.003 178.192 177.584 -0.658 0.000 1.213 282 A CA 0.480 52.308 52.037 -0.348 0.000 0.840 282 A CB -1.309 17.629 19.000 -0.103 0.000 0.866 282 A HN 1.771 nan 8.150 nan 0.000 0.489 283 G N -2.648 105.204 108.800 -1.580 0.000 2.570 283 G HA2 0.529 4.489 3.960 0.000 0.000 0.686 283 G HA3 0.529 4.489 3.960 0.000 0.000 0.686 283 G C -0.002 174.564 174.900 -0.556 0.000 1.257 283 G CA -0.397 44.123 45.100 -0.966 0.000 0.846 283 G HN 2.280 nan 8.290 nan 0.000 0.627 284 G N -0.038 108.703 108.800 -0.098 0.000 2.301 284 G HA2 0.572 4.532 3.960 0.000 0.000 0.290 284 G HA3 0.572 4.532 3.960 0.000 0.000 0.290 284 G C 0.157 175.117 174.900 0.101 0.000 1.669 284 G CA 0.660 45.752 45.100 -0.014 0.000 0.945 284 G HN 1.668 nan 8.290 nan 0.000 0.710 285 D N 0.102 120.497 120.400 -0.010 0.000 2.378 285 D HA 0.112 4.752 4.640 0.000 0.000 0.227 285 D C 1.900 178.172 176.300 -0.046 0.000 1.012 285 D CA 0.970 54.976 54.000 0.010 0.000 0.905 285 D CB 0.103 40.894 40.800 -0.015 0.000 0.895 285 D HN 0.747 nan 8.370 nan 0.000 0.532 286 A N 0.424 123.161 122.820 -0.139 0.000 2.119 286 A HA 0.456 4.776 4.320 0.000 0.000 0.216 286 A C 1.383 179.145 177.584 0.297 0.000 1.152 286 A CA 0.804 52.712 52.037 -0.215 0.000 0.708 286 A CB -0.556 18.158 19.000 -0.477 0.000 0.805 286 A HN 0.610 nan 8.150 nan 0.000 0.460 287 G N -0.674 108.296 108.800 0.284 0.000 2.730 287 G HA2 -0.033 3.927 3.960 0.000 0.000 0.686 287 G HA3 -0.033 3.927 3.960 0.000 0.000 0.686 287 G C -0.710 174.214 174.900 0.039 0.000 1.343 287 G CA -0.061 45.156 45.100 0.194 0.000 0.826 287 G HN 0.477 nan 8.290 nan 0.000 0.582 288 D N 0.729 120.836 120.400 -0.489 0.000 2.524 288 D HA 0.609 5.249 4.640 0.000 0.000 0.222 288 D C 1.412 177.579 176.300 -0.223 0.000 1.142 288 D CA 0.759 54.348 54.000 -0.685 0.000 0.973 288 D CB 0.373 40.347 40.800 -1.377 0.000 1.025 288 D HN 0.932 nan 8.370 nan 0.000 0.519 289 A N 2.950 125.540 122.820 -0.384 0.000 2.015 289 A HA -0.120 4.200 4.320 0.000 0.000 0.219 289 A C 1.558 179.100 177.584 -0.070 0.000 1.163 289 A CA 0.632 52.280 52.037 -0.648 0.000 0.646 289 A CB -0.610 17.165 19.000 -2.042 0.000 0.806 289 A HN 0.515 nan 8.150 nan 0.000 0.448 290 F N 0.094 120.022 119.950 -0.036 0.000 2.546 290 F HA -0.044 4.483 4.527 0.000 0.000 0.298 290 F C 1.603 177.584 175.800 0.301 0.000 1.120 290 F CA 0.978 59.115 58.000 0.229 0.000 1.456 290 F CB -0.731 38.337 39.000 0.113 0.000 1.088 290 F HN 0.322 nan 8.300 nan 0.000 0.572 291 D N -0.561 120.064 120.400 0.375 0.000 2.340 291 D HA 0.302 4.942 4.640 0.000 0.000 0.220 291 D C 0.976 177.374 176.300 0.163 0.000 1.039 291 D CA 0.926 55.085 54.000 0.265 0.000 0.866 291 D CB 0.129 41.041 40.800 0.186 0.000 0.913 291 D HN 0.267 nan 8.370 nan 0.000 0.523 292 G N -0.359 108.543 108.800 0.170 0.000 2.712 292 G HA2 -0.078 3.882 3.960 0.000 0.000 0.683 292 G HA3 -0.078 3.882 3.960 0.000 0.000 0.683 292 G C -1.023 173.939 174.900 0.103 0.000 1.320 292 G CA -0.524 44.646 45.100 0.117 0.000 0.847 292 G HN 0.189 nan 8.290 nan 0.000 0.553 293 F N 0.563 120.406 119.950 -0.179 0.000 2.588 293 F HA 0.550 5.077 4.527 0.000 0.000 0.314 293 F C -0.559 174.941 175.800 -0.500 0.000 1.134 293 F CA -0.915 56.828 58.000 -0.429 0.000 0.961 293 F CB 2.201 40.734 39.000 -0.777 0.000 1.239 293 F HN 0.564 nan 8.300 nan 0.000 0.448 294 D N 4.962 124.756 120.400 -1.010 0.000 2.383 294 D HA 0.076 4.716 4.640 0.000 0.000 0.245 294 D C 0.513 176.436 176.300 -0.627 0.000 1.263 294 D CA 0.367 53.998 54.000 -0.615 0.000 0.936 294 D CB -0.044 40.465 40.800 -0.485 0.000 1.053 294 D HN 0.395 nan 8.370 nan 0.000 0.507 295 F N 1.584 121.523 119.950 -0.018 0.000 2.780 295 F HA 0.182 4.709 4.527 0.000 0.000 0.299 295 F C 2.314 178.154 175.800 0.066 0.000 1.146 295 F CA 0.571 58.653 58.000 0.137 0.000 1.428 295 F CB -0.014 39.076 39.000 0.150 0.000 1.115 295 F HN 0.605 nan 8.300 nan 0.000 0.583 296 G N -0.003 108.875 108.800 0.129 0.000 2.143 296 G HA2 -0.281 3.679 3.960 0.000 0.000 0.248 296 G HA3 -0.281 3.679 3.960 0.000 0.000 0.248 296 G C 0.826 175.788 174.900 0.103 0.000 0.991 296 G CA 0.593 45.747 45.100 0.090 0.000 0.689 296 G HN 0.347 nan 8.290 nan 0.000 0.522 297 D N -0.279 120.196 120.400 0.125 0.000 2.423 297 D HA 0.164 4.804 4.640 0.000 0.000 0.212 297 D C 0.379 176.728 176.300 0.081 0.000 1.060 297 D CA 0.727 54.784 54.000 0.095 0.000 0.872 297 D CB 0.769 41.624 40.800 0.093 0.000 1.012 297 D HN 0.503 nan 8.370 nan 0.000 0.503 298 D N -0.564 119.892 120.400 0.093 0.000 2.803 298 D HA 0.077 4.717 4.640 0.000 0.000 0.218 298 D C -2.170 174.188 176.300 0.097 0.000 1.245 298 D CA -1.461 52.593 54.000 0.091 0.000 0.821 298 D CB 2.936 43.799 40.800 0.105 0.000 1.626 298 D HN -0.278 nan 8.370 nan 0.000 0.487 299 P HA -0.104 nan 4.420 nan 0.000 0.226 299 P C 1.005 178.361 177.300 0.093 0.000 1.146 299 P CA 0.821 63.958 63.100 0.063 0.000 0.773 299 P CB 0.149 31.875 31.700 0.043 0.000 0.772 300 S N -1.997 113.801 115.700 0.164 0.000 2.548 300 S HA 0.001 4.471 4.470 0.000 0.000 0.215 300 S C 1.411 176.202 174.600 0.317 0.000 0.976 300 S CA -0.032 58.323 58.200 0.259 0.000 0.908 300 S CB -0.668 62.790 63.200 0.430 0.000 0.781 300 S HN -0.058 nan 8.310 nan 0.000 0.519 301 D N 2.758 123.303 120.400 0.241 0.000 2.133 301 D HA -0.175 4.465 4.640 0.000 0.000 0.192 301 D C 1.733 178.156 176.300 0.205 0.000 1.001 301 D CA 1.449 55.600 54.000 0.252 0.000 0.844 301 D CB -0.282 40.668 40.800 0.249 0.000 0.944 301 D HN 0.513 nan 8.370 nan 0.000 0.447 302 K N -0.400 120.061 120.400 0.101 0.000 2.009 302 K HA -0.182 4.138 4.320 0.000 0.000 0.210 302 K C 2.197 178.844 176.600 0.080 0.000 1.049 302 K CA 1.022 57.335 56.287 0.044 0.000 0.929 302 K CB -0.369 32.121 32.500 -0.017 0.000 0.714 302 K HN 0.079 nan 8.250 nan 0.000 0.440 303 F N 0.661 120.566 119.950 -0.074 0.000 2.161 303 F HA -0.163 4.364 4.527 0.000 0.000 0.300 303 F C 1.482 177.153 175.800 -0.214 0.000 1.089 303 F CA 1.359 59.244 58.000 -0.192 0.000 1.282 303 F CB -0.344 38.449 39.000 -0.345 0.000 1.010 303 F HN -0.015 nan 8.300 nan 0.000 0.485 304 F N 0.336 120.101 119.950 -0.308 0.000 2.780 304 F HA 0.052 4.579 4.527 0.000 0.000 0.299 304 F C 2.016 177.640 175.800 -0.293 0.000 1.146 304 F CA 1.156 58.901 58.000 -0.425 0.000 1.428 304 F CB -0.847 38.029 39.000 -0.208 0.000 1.115 304 F HN 0.085 nan 8.300 nan 0.000 0.583 305 T N -3.461 111.079 114.554 -0.024 0.000 3.228 305 T HA 0.226 4.576 4.350 0.000 0.000 0.278 305 T C 0.525 175.132 174.700 -0.155 0.000 1.014 305 T CA -0.123 61.962 62.100 -0.025 0.000 0.904 305 T CB -0.618 68.392 68.868 0.237 0.000 1.110 305 T HN 0.052 nan 8.240 nan 0.000 0.541 306 S N 0.479 116.043 115.700 -0.227 0.000 2.632 306 S HA 0.466 4.936 4.470 0.000 0.000 0.271 306 S C 0.132 174.511 174.600 -0.370 0.000 1.260 306 S CA -0.536 57.580 58.200 -0.141 0.000 1.010 306 S CB 0.957 64.132 63.200 -0.042 0.000 0.965 306 S HN 0.448 nan 8.310 nan 0.000 0.534 307 H N -0.804 118.281 119.070 0.024 0.000 3.241 307 H HA 0.394 4.950 4.556 0.000 0.000 0.260 307 H C -0.022 175.141 175.328 -0.275 0.000 1.084 307 H CA -0.363 55.603 56.048 -0.136 0.000 1.203 307 H CB 0.087 29.666 29.762 -0.305 0.000 1.524 307 H HN 0.510 nan 8.280 nan 0.000 0.521 308 N N 1.155 119.783 118.700 -0.120 0.000 2.468 308 N HA 0.113 4.853 4.740 0.000 0.000 0.265 308 N C 1.178 176.537 175.510 -0.252 0.000 1.199 308 N CA 1.394 54.235 53.050 -0.348 0.000 0.928 308 N CB 0.565 38.717 38.487 -0.559 0.000 1.059 308 N HN 0.679 nan 8.380 nan 0.000 0.467 309 G N 2.721 111.361 108.800 -0.266 0.000 2.176 309 G HA2 -0.234 3.726 3.960 0.000 0.000 0.253 309 G HA3 -0.234 3.726 3.960 0.000 0.000 0.253 309 G C 0.215 175.067 174.900 -0.081 0.000 0.979 309 G CA -0.012 44.994 45.100 -0.155 0.000 0.641 309 G HN 0.500 nan 8.290 nan 0.000 0.530 310 M N 0.963 120.517 119.600 -0.076 0.000 2.242 310 M HA 0.347 4.827 4.480 0.000 0.000 0.344 310 M C 0.983 177.387 176.300 0.173 0.000 1.140 310 M CA 0.076 55.400 55.300 0.040 0.000 1.160 310 M CB 0.660 33.308 32.600 0.080 0.000 1.491 310 M HN 0.346 nan 8.290 nan 0.000 0.459 311 Q N 0.474 120.396 119.800 0.204 0.000 2.316 311 Q HA 0.390 4.730 4.340 0.000 0.000 0.215 311 Q C -0.975 175.271 176.000 0.411 0.000 1.020 311 Q CA -0.443 55.545 55.803 0.308 0.000 0.970 311 Q CB 0.980 29.836 28.738 0.198 0.000 1.187 311 Q HN 0.505 nan 8.270 nan 0.000 0.546 312 F N 0.055 120.169 119.950 0.273 0.000 2.375 312 F HA 0.284 4.811 4.527 0.000 0.000 0.333 312 F C -0.378 175.528 175.800 0.176 0.000 1.104 312 F CA 0.158 58.157 58.000 -0.002 0.000 1.149 312 F CB 1.232 40.143 39.000 -0.150 0.000 1.190 312 F HN 0.257 nan 8.300 nan 0.000 0.533 313 S N 1.808 117.262 115.700 -0.410 0.000 2.541 313 S HA 0.629 5.099 4.470 0.000 0.000 0.280 313 S C -0.785 173.715 174.600 -0.167 0.000 1.112 313 S CA -0.731 57.426 58.200 -0.072 0.000 0.925 313 S CB 1.835 65.004 63.200 -0.052 0.000 1.067 313 S HN 0.786 nan 8.310 nan 0.000 0.479 314 T N -0.646 113.983 114.554 0.125 0.000 2.901 314 T HA 0.485 4.835 4.350 0.000 0.000 0.293 314 T C 1.273 176.029 174.700 0.094 0.000 1.084 314 T CA -1.056 61.113 62.100 0.114 0.000 1.008 314 T CB 0.889 69.894 68.868 0.228 0.000 1.170 314 T HN 0.847 nan 8.240 nan 0.000 0.509 315 W N 1.957 123.331 121.300 0.124 0.000 2.331 315 W HA -0.127 4.533 4.660 0.000 0.000 0.291 315 W C 0.313 176.881 176.519 0.081 0.000 1.214 315 W CA 1.801 59.202 57.345 0.094 0.000 1.228 315 W CB -0.784 28.728 29.460 0.087 0.000 1.135 315 W HN 0.771 nan 8.180 nan 0.000 0.537 316 D N -0.280 119.661 120.400 -0.765 0.000 2.340 316 D HA 0.031 4.671 4.640 0.000 0.000 0.217 316 D C -0.496 175.584 176.300 -0.366 0.000 1.081 316 D CA -0.123 53.413 54.000 -0.774 0.000 0.842 316 D CB -0.943 38.989 40.800 -1.448 0.000 0.934 316 D HN 0.293 nan 8.370 nan 0.000 0.511 317 N N 0.600 119.169 118.700 -0.218 0.000 2.751 317 N HA 0.014 4.754 4.740 0.000 0.000 0.238 317 N C -1.785 173.657 175.510 -0.112 0.000 1.351 317 N CA -0.370 52.522 53.050 -0.263 0.000 0.751 317 N CB 0.820 39.007 38.487 -0.501 0.000 1.342 317 N HN -0.122 nan 8.380 nan 0.000 0.540 318 D N 1.488 121.838 120.400 -0.083 0.000 2.336 318 D HA 0.162 4.802 4.640 0.000 0.000 0.249 318 D C -0.451 175.829 176.300 -0.034 0.000 1.213 318 D CA 0.220 54.208 54.000 -0.020 0.000 0.870 318 D CB 0.530 41.327 40.800 -0.004 0.000 1.076 318 D HN 0.557 nan 8.370 nan 0.000 0.483 319 N N 2.526 121.230 118.700 0.007 0.000 2.377 319 N HA 0.103 4.843 4.740 0.000 0.000 0.259 319 N C -0.815 174.726 175.510 0.051 0.000 1.332 319 N CA -0.591 52.469 53.050 0.017 0.000 0.877 319 N CB 0.652 39.160 38.487 0.035 0.000 1.299 319 N HN 0.432 nan 8.380 nan 0.000 0.501 320 D N -0.337 120.100 120.400 0.060 0.000 2.478 320 D HA 0.170 4.810 4.640 0.000 0.000 0.274 320 D C 0.599 176.953 176.300 0.090 0.000 1.234 320 D CA -0.352 53.699 54.000 0.085 0.000 1.069 320 D CB 0.772 41.642 40.800 0.116 0.000 1.113 320 D HN -0.267 nan 8.370 nan 0.000 0.571 321 K N -0.928 119.541 120.400 0.115 0.000 2.437 321 K HA 0.187 4.507 4.320 0.000 0.000 0.205 321 K C -0.667 176.024 176.600 0.151 0.000 1.026 321 K CA -0.458 55.913 56.287 0.139 0.000 1.153 321 K CB -0.345 32.269 32.500 0.191 0.000 0.863 321 K HN 0.355 nan 8.250 nan 0.000 0.502 322 F N 3.069 122.981 119.950 -0.063 0.000 2.443 322 F HA 0.156 4.683 4.527 0.000 0.000 0.335 322 F C 1.391 177.147 175.800 -0.073 0.000 1.104 322 F CA -1.755 56.176 58.000 -0.114 0.000 1.013 322 F CB 1.326 40.249 39.000 -0.129 0.000 1.136 322 F HN 0.016 nan 8.300 nan 0.000 0.470 323 E N 2.675 122.551 120.200 -0.539 0.000 2.204 323 E HA -0.005 4.345 4.350 0.000 0.000 0.195 323 E C 0.959 177.089 176.600 -0.783 0.000 0.990 323 E CA 0.895 56.979 56.400 -0.526 0.000 0.821 323 E CB -0.548 28.926 29.700 -0.377 0.000 0.750 323 E HN 0.651 nan 8.360 nan 0.000 0.477 324 G N 0.930 108.657 108.800 -1.787 0.000 2.531 324 G HA2 0.196 4.156 3.960 0.000 0.000 0.281 324 G HA3 0.196 4.156 3.960 0.000 0.000 0.281 324 G C -0.802 173.858 174.900 -0.399 0.000 1.382 324 G CA -0.619 43.819 45.100 -1.103 0.000 1.045 324 G HN 0.242 nan 8.290 nan 0.000 0.533 325 N N -1.202 117.502 118.700 0.007 0.000 2.558 325 N HA 0.222 4.962 4.740 0.000 0.000 0.242 325 N C 1.042 176.707 175.510 0.258 0.000 0.979 325 N CA -0.798 52.338 53.050 0.144 0.000 0.931 325 N CB 0.770 39.331 38.487 0.122 0.000 1.122 325 N HN 0.315 nan 8.380 nan 0.000 0.508 326 c N 2.291 121.061 118.600 0.282 0.000 2.413 326 c HA -0.160 4.410 4.570 0.000 0.000 0.278 326 c C 2.784 176.965 174.090 0.152 0.000 1.224 326 c CA 1.332 57.767 56.329 0.176 0.000 1.732 326 c CB -1.240 41.343 42.510 0.122 0.000 2.050 326 c HN 0.920 nan 8.230 nan 0.000 0.463 327 A N 0.178 123.086 122.820 0.147 0.000 1.892 327 A HA -0.258 4.062 4.320 0.000 0.000 0.218 327 A C 2.228 179.945 177.584 0.221 0.000 1.188 327 A CA 2.189 54.320 52.037 0.155 0.000 0.631 327 A CB -0.707 18.360 19.000 0.113 0.000 0.822 327 A HN 0.653 nan 8.150 nan 0.000 0.447 328 E N -0.090 120.262 120.200 0.252 0.000 2.031 328 E HA -0.232 4.118 4.350 0.000 0.000 0.193 328 E C 2.203 178.912 176.600 0.182 0.000 0.994 328 E CA 1.774 58.326 56.400 0.254 0.000 0.800 328 E CB -0.360 29.490 29.700 0.251 0.000 0.752 328 E HN 0.768 nan 8.360 nan 0.000 0.447 329 Q N -0.172 119.744 119.800 0.194 0.000 2.124 329 Q HA -0.155 4.185 4.340 0.000 0.000 0.202 329 Q C 1.301 177.428 176.000 0.211 0.000 0.977 329 Q CA 1.502 57.433 55.803 0.213 0.000 0.850 329 Q CB 0.036 28.932 28.738 0.263 0.000 0.901 329 Q HN 0.205 nan 8.270 nan 0.000 0.429 330 D N -1.358 119.154 120.400 0.186 0.000 2.350 330 D HA 0.103 4.743 4.640 0.000 0.000 0.213 330 D C 0.459 176.891 176.300 0.221 0.000 1.031 330 D CA 0.684 54.802 54.000 0.197 0.000 0.861 330 D CB 0.536 41.395 40.800 0.098 0.000 0.926 330 D HN 0.339 nan 8.370 nan 0.000 0.520 331 G N 0.975 109.889 108.800 0.191 0.000 2.272 331 G HA2 -0.197 3.763 3.960 0.000 0.000 0.280 331 G HA3 -0.197 3.763 3.960 0.000 0.000 0.280 331 G C 0.315 175.335 174.900 0.199 0.000 1.067 331 G CA 0.713 45.914 45.100 0.169 0.000 0.902 331 G HN 0.531 nan 8.290 nan 0.000 0.500 332 S N -1.990 113.849 115.700 0.231 0.000 2.790 332 S HA 0.880 5.350 4.470 0.000 0.000 0.292 332 S C -0.141 174.528 174.600 0.115 0.000 1.197 332 S CA -0.067 58.269 58.200 0.226 0.000 0.851 332 S CB 1.717 65.003 63.200 0.143 0.000 1.217 332 S HN 1.785 nan 8.310 nan 0.000 0.526 333 G N 0.174 108.893 108.800 -0.136 0.000 2.574 333 G HA2 0.593 4.553 3.960 0.000 0.000 0.306 333 G HA3 0.593 4.553 3.960 0.000 0.000 0.306 333 G C -1.383 172.991 174.900 -0.876 0.000 1.334 333 G CA -0.589 43.971 45.100 -0.899 0.000 0.954 333 G HN 0.608 nan 8.290 nan 0.000 0.500 334 W N 3.147 123.588 121.300 -1.431 0.000 3.005 334 W HA 0.335 4.995 4.660 0.000 0.000 0.343 334 W C -1.223 174.660 176.519 -1.059 0.000 1.243 334 W CA -1.314 55.354 57.345 -1.130 0.000 1.186 334 W CB 1.398 30.700 29.460 -0.263 0.000 1.453 334 W HN 0.416 nan 8.180 nan 0.000 0.575 335 W N 5.211 126.011 121.300 -0.834 0.000 1.836 335 W HA 0.165 4.825 4.660 0.000 0.000 0.449 335 W C 0.068 176.588 176.519 0.001 0.000 0.787 335 W CA -0.105 57.009 57.345 -0.386 0.000 1.729 335 W CB -0.299 28.932 29.460 -0.381 0.000 1.802 335 W HN -0.113 nan 8.180 nan 0.000 0.257 336 M N 1.447 121.153 119.600 0.177 0.000 2.242 336 M HA 0.011 4.491 4.480 0.000 0.000 0.344 336 M C 0.996 177.374 176.300 0.131 0.000 1.140 336 M CA 0.490 55.934 55.300 0.240 0.000 1.160 336 M CB 0.880 33.573 32.600 0.154 0.000 1.491 336 M HN 0.248 nan 8.290 nan 0.000 0.459 337 N N 1.842 120.581 118.700 0.064 0.000 2.871 337 N HA 0.229 4.969 4.740 0.000 0.000 0.204 337 N C -0.597 174.920 175.510 0.012 0.000 1.233 337 N CA 0.388 53.431 53.050 -0.013 0.000 1.124 337 N CB 0.853 39.246 38.487 -0.156 0.000 1.414 337 N HN 0.635 nan 8.380 nan 0.000 0.511 338 K N 0.271 120.636 120.400 -0.058 0.000 3.333 338 K HA 0.356 4.676 4.320 0.000 0.000 0.173 338 K C -0.856 175.542 176.600 -0.336 0.000 1.138 338 K CA -0.226 55.927 56.287 -0.223 0.000 0.771 338 K CB -0.435 31.895 32.500 -0.283 0.000 0.982 338 K HN 0.326 nan 8.250 nan 0.000 0.572 339 c N -0.033 118.358 118.600 -0.349 0.000 2.426 339 c HA 0.336 4.906 4.570 0.000 0.000 0.436 339 c C 0.011 174.119 174.090 0.029 0.000 1.380 339 c CA 0.192 56.401 56.329 -0.201 0.000 2.446 339 c CB -0.129 42.222 42.510 -0.265 0.000 2.794 339 c HN 0.900 nan 8.230 nan 0.000 0.559 340 H N -2.884 116.179 119.070 -0.012 0.000 3.024 340 H HA 0.617 5.173 4.556 0.000 0.000 0.324 340 H C -0.343 175.166 175.328 0.302 0.000 1.347 340 H CA 0.034 56.227 56.048 0.243 0.000 1.182 340 H CB 0.676 30.686 29.762 0.413 0.000 1.889 340 H HN -0.105 nan 8.280 nan 0.000 0.528 341 A N 1.403 124.645 122.820 0.704 0.000 2.138 341 A HA 0.587 4.907 4.320 0.000 0.000 0.203 341 A C 0.952 178.729 177.584 0.322 0.000 1.286 341 A CA 0.484 52.803 52.037 0.469 0.000 0.929 341 A CB 0.035 19.234 19.000 0.331 0.000 0.975 341 A HN 1.050 nan 8.150 nan 0.000 0.480 342 G N -1.004 108.041 108.800 0.410 0.000 2.544 342 G HA2 0.516 4.476 3.960 0.000 0.000 0.313 342 G HA3 0.516 4.476 3.960 0.000 0.000 0.313 342 G C -1.014 174.008 174.900 0.203 0.000 1.316 342 G CA -0.137 45.061 45.100 0.164 0.000 0.944 342 G HN 0.327 nan 8.290 nan 0.000 0.489 343 H N 4.135 123.074 119.070 -0.220 0.000 2.597 343 H HA 0.150 4.707 4.556 0.000 0.000 0.225 343 H C 0.732 175.544 175.328 -0.860 0.000 1.422 343 H CA -0.462 54.989 56.048 -0.995 0.000 1.335 343 H CB 0.541 29.750 29.762 -0.921 0.000 1.783 343 H HN 0.390 nan 8.280 nan 0.000 0.513 344 L N 0.247 120.884 121.223 -0.976 0.000 2.265 344 L HA -0.124 4.216 4.340 0.000 0.000 0.215 344 L C 0.913 177.454 176.870 -0.549 0.000 1.117 344 L CA 0.776 55.327 54.840 -0.482 0.000 0.782 344 L CB -0.251 41.822 42.059 0.023 0.000 0.914 344 L HN 0.385 nan 8.230 nan 0.000 0.441 345 N N 0.516 118.720 118.700 -0.826 0.000 2.295 345 N HA 0.109 4.849 4.740 0.000 0.000 0.221 345 N C 0.781 175.932 175.510 -0.599 0.000 1.129 345 N CA 0.154 52.952 53.050 -0.420 0.000 0.836 345 N CB 0.397 38.952 38.487 0.113 0.000 1.040 345 N HN 0.194 nan 8.380 nan 0.000 0.494 346 G N -0.417 107.806 108.800 -0.962 0.000 2.553 346 G HA2 0.259 4.219 3.960 0.000 0.000 0.278 346 G HA3 0.259 4.219 3.960 0.000 0.000 0.278 346 G C -0.065 174.661 174.900 -0.290 0.000 1.349 346 G CA -0.371 44.285 45.100 -0.739 0.000 1.037 346 G HN 0.013 nan 8.290 nan 0.000 0.508 347 V N 0.084 119.888 119.914 -0.182 0.000 2.572 347 V HA 0.025 4.145 4.120 0.000 0.000 0.291 347 V C -0.233 175.635 176.094 -0.378 0.000 1.039 347 V CA -0.207 61.920 62.300 -0.287 0.000 1.055 347 V CB 0.790 32.321 31.823 -0.487 0.000 0.969 347 V HN 0.486 nan 8.190 nan 0.000 0.482 348 Y N 6.350 126.446 120.300 -0.340 0.000 2.640 348 Y HA 0.264 4.814 4.550 0.000 0.000 0.355 348 Y C -0.204 175.553 175.900 -0.239 0.000 1.088 348 Y CA -0.311 57.666 58.100 -0.205 0.000 1.443 348 Y CB -0.324 38.079 38.460 -0.095 0.000 1.224 348 Y HN 0.555 nan 8.280 nan 0.000 0.516 349 Y N 3.450 123.604 120.300 -0.244 0.000 2.336 349 Y HA 0.196 4.746 4.550 0.000 0.000 0.335 349 Y C 0.468 176.245 175.900 -0.204 0.000 1.046 349 Y CA -0.531 57.434 58.100 -0.225 0.000 1.198 349 Y CB 0.706 38.907 38.460 -0.433 0.000 1.182 349 Y HN 0.452 nan 8.280 nan 0.000 0.502 350 Q N 1.759 121.567 119.800 0.015 0.000 2.297 350 Q HA 0.379 4.719 4.340 0.000 0.000 0.267 350 Q C 0.933 176.464 176.000 -0.781 0.000 1.006 350 Q CA 1.170 56.839 55.803 -0.223 0.000 0.896 350 Q CB 0.437 29.149 28.738 -0.043 0.000 1.186 350 Q HN 0.931 nan 8.270 nan 0.000 0.392 351 G N 2.425 109.999 108.800 -2.043 0.000 2.199 351 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 351 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 351 G C 0.819 174.660 174.900 -1.766 0.000 0.982 351 G CA 0.400 44.405 45.100 -1.825 0.000 0.632 351 G HN 1.672 nan 8.290 nan 0.000 0.529 352 G N -1.323 106.522 108.800 -1.592 0.000 4.890 352 G HA2 -0.142 3.818 3.960 0.000 0.000 0.221 352 G HA3 -0.142 3.818 3.960 0.000 0.000 0.221 352 G C 0.676 175.188 174.900 -0.647 0.000 1.472 352 G CA 0.855 45.316 45.100 -1.065 0.000 0.962 352 G HN 1.733 nan 8.290 nan 0.000 0.671 353 T N 2.312 116.610 114.554 -0.428 0.000 2.930 353 T HA 0.544 4.894 4.350 0.000 0.000 0.306 353 T C -0.254 174.443 174.700 -0.006 0.000 1.045 353 T CA 1.318 63.360 62.100 -0.097 0.000 1.134 353 T CB 0.673 69.524 68.868 -0.028 0.000 0.961 353 T HN 1.341 nan 8.240 nan 0.000 0.545 354 Y N -0.911 119.284 120.300 -0.174 0.000 2.592 354 Y HA 0.637 5.187 4.550 0.000 0.000 0.334 354 Y C -0.428 175.378 175.900 -0.156 0.000 1.136 354 Y CA -1.602 56.341 58.100 -0.262 0.000 1.042 354 Y CB 0.543 38.613 38.460 -0.650 0.000 1.325 354 Y HN 0.654 nan 8.280 nan 0.000 0.457 355 S N 1.432 116.988 115.700 -0.240 0.000 2.758 355 S HA 0.371 4.841 4.470 0.000 0.000 0.292 355 S C 0.703 175.043 174.600 -0.434 0.000 1.131 355 S CA -0.388 57.510 58.200 -0.503 0.000 0.997 355 S CB 1.726 64.704 63.200 -0.370 0.000 1.111 355 S HN 1.008 nan 8.310 nan 0.000 0.552 356 K N -0.335 119.632 120.400 -0.723 0.000 2.211 356 K HA 0.041 4.361 4.320 0.000 0.000 0.203 356 K C 1.881 178.425 176.600 -0.094 0.000 1.050 356 K CA 1.144 57.239 56.287 -0.320 0.000 0.945 356 K CB -0.689 31.581 32.500 -0.384 0.000 0.732 356 K HN 0.588 nan 8.250 nan 0.000 0.451 357 A N 1.528 124.264 122.820 -0.141 0.000 2.015 357 A HA -0.068 4.252 4.320 0.000 0.000 0.219 357 A C 2.104 179.693 177.584 0.007 0.000 1.163 357 A CA 1.603 53.600 52.037 -0.066 0.000 0.646 357 A CB -0.499 18.450 19.000 -0.087 0.000 0.806 357 A HN 0.387 nan 8.150 nan 0.000 0.448 358 S N -0.177 115.543 115.700 0.034 0.000 2.423 358 S HA -0.046 4.424 4.470 0.000 0.000 0.231 358 S C 1.339 176.075 174.600 0.226 0.000 1.014 358 S CA 1.036 59.309 58.200 0.122 0.000 0.965 358 S CB -0.607 62.658 63.200 0.108 0.000 0.785 358 S HN 0.853 nan 8.310 nan 0.000 0.495 359 T N 0.967 115.670 114.554 0.248 0.000 2.899 359 T HA 0.222 4.572 4.350 0.000 0.000 0.295 359 T C -1.447 173.357 174.700 0.173 0.000 1.033 359 T CA -1.539 60.741 62.100 0.299 0.000 1.084 359 T CB 1.013 70.091 68.868 0.350 0.000 0.979 359 T HN -0.010 nan 8.240 nan 0.000 0.532 360 P HA 0.032 nan 4.420 nan 0.000 0.222 360 P C 0.512 177.850 177.300 0.063 0.000 1.153 360 P CA 0.780 63.938 63.100 0.095 0.000 0.798 360 P CB 0.254 32.008 31.700 0.090 0.000 0.796 361 N N -1.564 117.179 118.700 0.072 0.000 2.194 361 N HA 0.160 4.900 4.740 0.000 0.000 0.231 361 N C 1.161 176.543 175.510 -0.213 0.000 1.247 361 N CA 0.722 53.767 53.050 -0.008 0.000 0.884 361 N CB 1.111 39.655 38.487 0.095 0.000 1.146 361 N HN 0.173 nan 8.380 nan 0.000 0.516 362 G N 0.388 109.113 108.800 -0.124 0.000 2.225 362 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 362 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 362 G C -0.418 174.392 174.900 -0.150 0.000 0.988 362 G CA 0.086 45.062 45.100 -0.207 0.000 0.625 362 G HN 0.294 nan 8.290 nan 0.000 0.527 363 Y N 2.391 122.779 120.300 0.146 0.000 2.387 363 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 363 Y C 0.648 176.604 175.900 0.093 0.000 1.133 363 Y CA -1.497 56.646 58.100 0.073 0.000 1.152 363 Y CB 0.774 39.213 38.460 -0.036 0.000 1.215 363 Y HN 0.263 nan 8.280 nan 0.000 0.466 364 D N 1.578 121.974 120.400 -0.006 0.000 2.450 364 D HA -0.061 4.579 4.640 0.000 0.000 0.247 364 D C 0.082 176.471 176.300 0.149 0.000 1.162 364 D CA 0.096 53.985 54.000 -0.184 0.000 0.879 364 D CB 0.726 41.046 40.800 -0.800 0.000 1.163 364 D HN 0.785 nan 8.370 nan 0.000 0.472 365 N N 1.224 120.147 118.700 0.372 0.000 2.142 365 N HA 0.095 4.835 4.740 0.000 0.000 0.233 365 N C 0.461 176.230 175.510 0.432 0.000 1.335 365 N CA -0.485 52.792 53.050 0.378 0.000 0.837 365 N CB 0.237 38.927 38.487 0.339 0.000 1.238 365 N HN 0.411 nan 8.380 nan 0.000 0.501 366 G N 0.649 109.701 108.800 0.419 0.000 2.535 366 G HA2 0.465 4.425 3.960 0.000 0.000 0.282 366 G HA3 0.465 4.425 3.960 0.000 0.000 0.282 366 G C -0.031 174.961 174.900 0.154 0.000 1.350 366 G CA -0.769 44.465 45.100 0.223 0.000 1.039 366 G HN 0.216 nan 8.290 nan 0.000 0.509 367 I N 1.510 122.088 120.570 0.013 0.000 2.270 367 I HA 0.163 4.333 4.170 0.000 0.000 0.300 367 I C 0.476 176.667 176.117 0.125 0.000 1.186 367 I CA 0.265 61.530 61.300 -0.059 0.000 1.431 367 I CB -0.786 37.136 38.000 -0.130 0.000 1.485 367 I HN 0.282 nan 8.210 nan 0.000 0.650 368 I N 2.295 122.983 120.570 0.196 0.000 2.822 368 I HA 0.557 4.727 4.170 0.000 0.000 0.312 368 I C -0.892 175.474 176.117 0.416 0.000 1.011 368 I CA -0.589 60.893 61.300 0.304 0.000 1.105 368 I CB 2.690 40.850 38.000 0.266 0.000 1.291 368 I HN 0.555 nan 8.210 nan 0.000 0.474 369 W N 4.379 125.780 121.300 0.169 0.000 1.896 369 W HA 0.383 5.043 4.660 0.000 0.000 0.302 369 W C 0.429 177.009 176.519 0.103 0.000 1.016 369 W CA -0.193 57.249 57.345 0.162 0.000 1.200 369 W CB 1.664 31.233 29.460 0.181 0.000 1.226 369 W HN 0.940 nan 8.180 nan 0.000 0.308 370 A N 1.245 124.005 122.820 -0.099 0.000 2.023 370 A HA -0.341 3.979 4.320 0.000 0.000 0.223 370 A C 1.909 179.210 177.584 -0.472 0.000 1.180 370 A CA 3.123 54.911 52.037 -0.415 0.000 0.659 370 A CB -0.797 17.769 19.000 -0.724 0.000 0.817 370 A HN 0.564 nan 8.150 nan 0.000 0.466 371 T N -6.504 107.936 114.554 -0.190 0.000 3.118 371 T HA -0.039 4.311 4.350 0.000 0.000 0.260 371 T C 1.215 176.083 174.700 0.279 0.000 1.139 371 T CA 1.102 63.239 62.100 0.060 0.000 1.085 371 T CB -0.154 68.765 68.868 0.086 0.000 0.934 371 T HN 0.658 nan 8.240 nan 0.000 0.518 372 W N 1.420 122.798 121.300 0.129 0.000 2.968 372 W HA 0.466 5.126 4.660 0.000 0.000 0.253 372 W C -0.214 176.317 176.519 0.020 0.000 1.150 372 W CA -0.190 57.230 57.345 0.124 0.000 1.463 372 W CB 0.835 30.419 29.460 0.208 0.000 0.906 372 W HN -0.167 nan 8.180 nan 0.000 0.650 373 K N -0.228 120.176 120.400 0.005 0.000 2.533 373 K HA 0.233 4.553 4.320 0.000 0.000 0.272 373 K C -0.544 176.005 176.600 -0.086 0.000 0.985 373 K CA -0.676 55.493 56.287 -0.197 0.000 0.876 373 K CB 1.140 33.471 32.500 -0.282 0.000 1.452 373 K HN -0.314 nan 8.250 nan 0.000 0.439 374 T N 0.227 114.742 114.554 -0.066 0.000 2.900 374 T HA 0.047 4.397 4.350 0.000 0.000 0.307 374 T C 1.296 175.978 174.700 -0.031 0.000 1.065 374 T CA 0.074 62.158 62.100 -0.027 0.000 1.105 374 T CB 0.417 69.328 68.868 0.072 0.000 0.979 374 T HN 0.601 nan 8.240 nan 0.000 0.544 375 R N 1.637 122.027 120.500 -0.184 0.000 2.377 375 R HA -0.008 4.332 4.340 0.000 0.000 0.207 375 R C 0.608 176.534 176.300 -0.623 0.000 1.075 375 R CA 0.959 56.842 56.100 -0.362 0.000 1.035 375 R CB -0.272 29.685 30.300 -0.571 0.000 0.857 375 R HN 0.694 nan 8.270 nan 0.000 0.475 376 W N 0.086 121.300 121.300 -0.143 0.000 3.086 376 W HA 0.292 4.952 4.660 0.000 0.000 0.436 376 W C -0.661 175.705 176.519 -0.254 0.000 0.939 376 W CA -0.950 56.073 57.345 -0.536 0.000 2.108 376 W CB 0.296 29.488 29.460 -0.447 0.000 1.093 376 W HN -0.014 nan 8.180 nan 0.000 0.783 377 Y N 0.807 121.165 120.300 0.096 0.000 2.354 377 Y HA 0.485 5.035 4.550 0.000 0.000 0.330 377 Y C -0.495 175.604 175.900 0.331 0.000 1.011 377 Y CA -1.246 56.982 58.100 0.214 0.000 1.099 377 Y CB 1.617 40.130 38.460 0.089 0.000 1.179 377 Y HN -0.271 nan 8.280 nan 0.000 0.442 378 S N 7.181 122.922 115.700 0.069 0.000 2.437 378 S HA 0.540 5.010 4.470 0.000 0.000 0.305 378 S C -0.387 174.285 174.600 0.120 0.000 1.109 378 S CA -0.883 57.395 58.200 0.131 0.000 1.099 378 S CB 0.176 63.407 63.200 0.053 0.000 1.004 378 S HN 0.642 nan 8.310 nan 0.000 0.475 379 M N 4.171 123.878 119.600 0.179 0.000 2.252 379 M HA 0.098 4.578 4.480 0.000 0.000 0.329 379 M C 1.443 177.635 176.300 -0.180 0.000 1.101 379 M CA 0.509 55.886 55.300 0.129 0.000 1.117 379 M CB -0.068 32.595 32.600 0.104 0.000 1.563 379 M HN 0.777 nan 8.290 nan 0.000 0.445 380 K N 1.555 121.655 120.400 -0.500 0.000 2.137 380 K HA 0.043 4.363 4.320 0.000 0.000 0.202 380 K C -0.035 176.346 176.600 -0.366 0.000 1.052 380 K CA 1.086 56.761 56.287 -1.020 0.000 0.961 380 K CB 0.582 32.081 32.500 -1.668 0.000 0.741 380 K HN 0.537 nan 8.250 nan 0.000 0.452 381 K N -0.061 120.198 120.400 -0.236 0.000 2.477 381 K HA 0.307 4.627 4.320 0.000 0.000 0.255 381 K C -1.355 175.169 176.600 -0.127 0.000 0.952 381 K CA -0.712 55.497 56.287 -0.130 0.000 0.826 381 K CB 2.419 34.831 32.500 -0.148 0.000 1.331 381 K HN -0.188 nan 8.250 nan 0.000 0.437 382 T N 0.779 115.254 114.554 -0.132 0.000 2.923 382 T HA 0.499 4.849 4.350 0.000 0.000 0.311 382 T C -1.535 173.048 174.700 -0.195 0.000 1.183 382 T CA -0.518 61.483 62.100 -0.165 0.000 1.020 382 T CB 1.850 70.636 68.868 -0.137 0.000 1.165 382 T HN 0.562 nan 8.240 nan 0.000 0.482 383 T N 3.321 117.732 114.554 -0.238 0.000 3.071 383 T HA 0.503 4.853 4.350 0.000 0.000 0.311 383 T C -0.937 173.566 174.700 -0.329 0.000 1.042 383 T CA -0.615 61.320 62.100 -0.274 0.000 1.028 383 T CB 1.023 69.725 68.868 -0.276 0.000 1.068 383 T HN 0.449 nan 8.240 nan 0.000 0.451 384 M N 4.169 123.523 119.600 -0.409 0.000 2.134 384 M HA 0.477 4.957 4.480 0.000 0.000 0.310 384 M C -0.484 175.358 176.300 -0.764 0.000 0.966 384 M CA -0.732 54.203 55.300 -0.608 0.000 0.922 384 M CB 1.776 33.918 32.600 -0.762 0.000 1.537 384 M HN 0.539 nan 8.290 nan 0.000 0.424 385 K N 4.205 124.315 120.400 -0.484 0.000 2.477 385 K HA 0.883 5.203 4.320 0.000 0.000 0.255 385 K C -1.283 175.403 176.600 0.142 0.000 0.952 385 K CA -0.926 55.258 56.287 -0.172 0.000 0.826 385 K CB 2.541 34.961 32.500 -0.134 0.000 1.331 385 K HN 0.782 nan 8.250 nan 0.000 0.437 386 I N -0.747 120.047 120.570 0.373 0.000 2.785 386 I HA 0.732 4.902 4.170 0.000 0.000 0.302 386 I C -0.931 175.452 176.117 0.444 0.000 1.069 386 I CA -1.268 60.300 61.300 0.446 0.000 1.045 386 I CB 1.982 40.216 38.000 0.391 0.000 1.236 386 I HN 0.837 nan 8.210 nan 0.000 0.429 387 I N 3.193 123.894 120.570 0.218 0.000 2.908 387 I HA 0.476 4.646 4.170 0.000 0.000 0.300 387 I C -2.802 173.047 176.117 -0.447 0.000 1.385 387 I CA -2.131 59.020 61.300 -0.249 0.000 1.004 387 I CB 3.327 40.718 38.000 -1.016 0.000 1.309 387 I HN 0.401 nan 8.210 nan 0.000 0.449 388 P HA 0.016 nan 4.420 nan 0.000 0.264 388 P C 0.135 177.229 177.300 -0.344 0.000 1.193 388 P CA 0.243 62.893 63.100 -0.751 0.000 0.763 388 P CB 0.225 31.582 31.700 -0.571 0.000 0.810 389 F N 5.585 125.354 119.950 -0.300 0.000 2.115 389 F HA -0.315 4.212 4.527 0.000 0.000 0.300 389 F C 1.655 177.365 175.800 -0.151 0.000 1.092 389 F CA 2.374 60.280 58.000 -0.158 0.000 1.245 389 F CB -0.879 38.082 39.000 -0.065 0.000 0.995 389 F HN 0.353 nan 8.300 nan 0.000 0.481 390 N N 0.098 118.603 118.700 -0.324 0.000 2.588 390 N HA -0.208 4.532 4.740 0.000 0.000 0.190 390 N C 1.513 176.794 175.510 -0.380 0.000 1.094 390 N CA 1.085 53.897 53.050 -0.398 0.000 0.921 390 N CB -0.686 37.682 38.487 -0.198 0.000 0.959 390 N HN 0.208 nan 8.380 nan 0.000 0.448 391 R N -0.012 120.260 120.500 -0.380 0.000 2.275 391 R HA 0.311 4.651 4.340 0.000 0.000 0.199 391 R C 1.541 177.642 176.300 -0.333 0.000 0.989 391 R CA 0.399 56.288 56.100 -0.351 0.000 1.016 391 R CB -0.192 29.857 30.300 -0.419 0.000 0.918 391 R HN 0.343 nan 8.270 nan 0.000 0.473 392 L N -0.489 120.511 121.223 -0.372 0.000 2.307 392 L HA 0.111 4.451 4.340 0.000 0.000 0.211 392 L C 1.070 177.794 176.870 -0.243 0.000 1.099 392 L CA 0.801 55.481 54.840 -0.267 0.000 0.816 392 L CB -0.416 41.505 42.059 -0.229 0.000 0.952 392 L HN 0.187 nan 8.230 nan 0.000 0.455 393 T N 0.000 114.356 114.554 -0.330 0.000 3.816 393 T HA 0.000 4.350 4.350 0.000 0.000 0.228 393 T CA 0.000 61.956 62.100 -0.240 0.000 1.349 393 T CB 0.000 68.698 68.868 -0.284 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658