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 1lyw_1_H DATA FIRST_RESID 106 DATA SEQUENCE GGVKVERQVF GEATKQPGIT FIAAKFDGIL GMAYPRISVN NVLPVFDNLM DATA SEQUENCE QQKLVDQNIF SFYLSRDPDA QPGGELMLGG TDSKYYKGSL SYLNVTRKAY DATA SEQUENCE WQVHLDQVEV ASGLTLcKEG cEAIVDTGTS LMVGPVDEVR ELQKAIGAVP DATA SEQUENCE LIQGEYMIPc EKVSTLPAIT LKLGGKGYKL SPEDYTLKVS QAGKTLcLSG DATA SEQUENCE FMGMDIPPPS GPLWILGDVF IGRYYTVFDR DNNRVGFAEA A 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 106 G HA2 0.000 nan 3.960 nan 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G C 0.000 174.903 174.900 0.005 0.000 0.946 106 G CA 0.000 45.102 45.100 0.004 0.000 0.502 107 G N -0.490 108.311 108.800 0.001 0.000 3.414 107 G HA2 0.844 nan 3.960 nan 0.000 0.196 107 G HA3 0.844 nan 3.960 nan 0.000 0.196 107 G C -0.443 174.454 174.900 -0.005 0.000 1.486 107 G CA 0.133 45.233 45.100 0.001 0.000 0.811 107 G HN 1.195 9.484 8.290 -0.002 0.000 0.704 108 V N -2.461 117.445 119.914 -0.013 0.000 3.074 108 V HA 0.429 nan 4.120 nan 0.000 0.314 108 V C -1.501 174.577 176.094 -0.027 0.000 1.117 108 V CA -1.134 61.154 62.300 -0.021 0.000 1.014 108 V CB 2.835 34.640 31.823 -0.031 0.000 1.057 108 V HN -0.110 8.072 8.190 -0.013 0.000 0.438 109 K N 1.075 121.458 120.400 -0.029 0.000 2.572 109 K HA 0.283 nan 4.320 nan 0.000 0.244 109 K C -1.421 175.160 176.600 -0.033 0.000 0.965 109 K CA -0.591 55.678 56.287 -0.030 0.000 0.943 109 K CB 1.110 33.596 32.500 -0.022 0.000 1.154 109 K HN 0.164 8.397 8.250 -0.029 0.000 0.447 110 V N 5.627 125.518 119.914 -0.039 0.000 2.387 110 V HA 0.025 nan 4.120 nan 0.000 0.260 110 V C -0.168 175.913 176.094 -0.021 0.000 1.054 110 V CA -0.560 61.718 62.300 -0.038 0.000 0.967 110 V CB -0.559 31.237 31.823 -0.045 0.000 1.036 110 V HN 0.464 8.628 8.190 -0.043 0.000 0.481 111 E N 8.981 129.172 120.200 -0.014 0.000 2.371 111 E HA 0.049 nan 4.350 nan 0.000 0.257 111 E C -0.597 176.011 176.600 0.014 0.000 1.134 111 E CA 0.129 56.529 56.400 0.001 0.000 0.919 111 E CB 0.863 30.562 29.700 -0.001 0.000 1.025 111 E HN -0.475 8.043 8.360 -0.020 -0.171 0.438 112 R N -3.417 117.101 120.500 0.029 0.000 3.641 112 R HA -0.232 nan 4.340 nan 0.000 0.286 112 R C -1.008 175.329 176.300 0.062 0.000 1.153 112 R CA 0.515 56.639 56.100 0.041 0.000 0.775 112 R CB -2.137 28.177 30.300 0.023 0.000 1.215 112 R HN 0.275 8.564 8.270 0.031 0.000 0.474 113 Q N -0.779 119.074 119.800 0.087 0.000 2.288 113 Q HA 0.054 nan 4.340 nan 0.000 0.258 113 Q C -0.471 175.676 176.000 0.245 0.000 0.957 113 Q CA -0.282 55.596 55.803 0.125 0.000 0.919 113 Q CB 0.688 29.477 28.738 0.085 0.000 1.185 113 Q HN -0.156 8.141 8.270 0.078 0.019 0.408 114 V N 6.690 126.714 119.914 0.183 0.000 2.407 114 V HA 0.251 nan 4.120 nan 0.000 0.278 114 V C -0.977 175.251 176.094 0.224 0.000 1.037 114 V CA 0.042 62.423 62.300 0.134 0.000 0.900 114 V CB 0.358 32.201 31.823 0.034 0.000 0.983 114 V HN 0.420 8.686 8.190 0.126 0.000 0.459 115 F N 4.426 124.378 119.950 0.002 0.000 2.824 115 F HA 0.409 nan 4.527 nan 0.000 0.330 115 F C -1.060 174.742 175.800 0.005 0.000 1.175 115 F CA -1.932 56.071 58.000 0.005 0.000 0.974 115 F CB 1.538 40.541 39.000 0.006 0.000 1.430 115 F HN 0.045 8.115 8.300 -0.383 0.000 0.507 116 G N -0.950 107.843 108.800 -0.011 0.000 2.452 116 G HA2 0.170 nan 3.960 nan 0.000 0.324 116 G HA3 0.170 nan 3.960 nan 0.000 0.324 116 G C -0.740 174.156 174.900 -0.006 0.000 1.214 116 G CA -0.603 44.423 45.100 -0.123 0.000 0.947 116 G HN 0.033 8.472 8.290 0.248 0.000 0.478 117 E N 1.463 121.612 120.200 -0.085 0.000 2.115 117 E HA 0.006 nan 4.350 nan 0.000 0.282 117 E C -0.685 175.925 176.600 0.016 0.000 0.987 117 E CA -0.850 55.562 56.400 0.021 0.000 0.797 117 E CB 1.004 30.694 29.700 -0.017 0.000 1.086 117 E HN 0.293 8.552 8.360 -0.168 0.000 0.397 118 A N 4.197 127.044 122.820 0.046 0.000 2.347 118 A HA 0.174 nan 4.320 nan 0.000 0.287 118 A C 0.406 178.001 177.584 0.018 0.000 1.199 118 A CA 0.302 52.355 52.037 0.027 0.000 0.851 118 A CB 0.242 19.264 19.000 0.038 0.000 1.118 118 A HN 0.411 8.607 8.150 0.077 0.000 0.525 119 T N -0.321 114.235 114.554 0.004 0.000 3.044 119 T HA -0.011 nan 4.350 nan 0.000 0.250 119 T C 0.406 175.105 174.700 -0.001 0.000 1.081 119 T CA 0.465 62.566 62.100 0.001 0.000 1.040 119 T CB 0.490 69.354 68.868 -0.006 0.000 0.962 119 T HN 0.390 8.628 8.240 -0.003 0.000 0.506 120 K N 0.745 121.142 120.400 -0.006 0.000 2.619 120 K HA 0.237 nan 4.320 nan 0.000 0.251 120 K C -2.180 174.409 176.600 -0.019 0.000 0.987 120 K CA -0.467 55.813 56.287 -0.012 0.000 0.844 120 K CB 2.250 34.739 32.500 -0.018 0.000 1.237 120 K HN 0.000 8.206 8.250 -0.006 0.041 0.447 121 Q N 2.968 122.758 119.800 -0.016 0.000 2.359 121 Q HA 0.540 nan 4.340 nan 0.000 0.274 121 Q C -2.614 173.363 176.000 -0.037 0.000 1.074 121 Q CA -2.296 53.492 55.803 -0.026 0.000 0.810 121 Q CB 1.098 29.840 28.738 0.006 0.000 1.342 121 Q HN 0.154 8.418 8.270 -0.009 0.000 0.427 122 P HA -0.077 nan 4.420 nan 0.000 0.258 122 P C -0.769 176.550 177.300 0.031 0.000 1.172 122 P CA 0.107 63.143 63.100 -0.108 0.000 0.762 122 P CB 0.488 31.955 31.700 -0.389 0.000 0.764 123 G N 3.416 112.245 108.800 0.048 0.000 2.379 123 G HA2 -0.100 nan 3.960 nan 0.000 0.287 123 G HA3 -0.100 nan 3.960 nan 0.000 0.287 123 G C 0.759 175.715 174.900 0.093 0.000 1.422 123 G CA -0.607 44.532 45.100 0.064 0.000 1.081 123 G HN -0.164 8.142 8.290 0.028 0.000 0.569 124 I N -2.178 118.427 120.570 0.058 0.000 3.176 124 I HA -0.085 nan 4.170 nan 0.000 0.275 124 I C 0.854 177.000 176.117 0.048 0.000 1.298 124 I CA 1.064 62.386 61.300 0.037 0.000 1.445 124 I CB -1.067 36.938 38.000 0.009 0.000 1.075 124 I HN 0.213 8.448 8.210 0.042 0.000 0.482 125 T N -0.619 113.984 114.554 0.082 0.000 2.894 125 T HA -0.058 nan 4.350 nan 0.000 0.258 125 T C 0.377 175.150 174.700 0.121 0.000 1.043 125 T CA 1.940 64.091 62.100 0.085 0.000 1.141 125 T CB -0.109 68.817 68.868 0.096 0.000 0.873 125 T HN -0.174 8.050 8.240 0.091 0.070 0.449 126 F N 1.159 121.121 119.950 0.019 0.000 2.317 126 F HA 0.082 nan 4.527 nan 0.000 0.290 126 F C -0.564 175.265 175.800 0.049 0.000 1.075 126 F CA 1.032 59.052 58.000 0.032 0.000 1.380 126 F CB 2.188 41.208 39.000 0.032 0.000 1.093 126 F HN -0.869 7.601 8.300 0.283 0.000 0.524 127 I N -2.051 118.694 120.570 0.292 0.000 2.509 127 I HA 0.104 nan 4.170 nan 0.000 0.293 127 I C -1.422 174.730 176.117 0.058 0.000 1.020 127 I CA -1.299 60.130 61.300 0.215 0.000 1.088 127 I CB 2.752 40.912 38.000 0.267 0.000 1.267 127 I HN -0.001 8.262 8.210 0.269 0.108 0.430 128 A N 6.113 128.893 122.820 -0.067 0.000 2.445 128 A HA 0.004 nan 4.320 nan 0.000 0.242 128 A C 0.379 177.803 177.584 -0.267 0.000 1.075 128 A CA -0.055 51.808 52.037 -0.290 0.000 0.777 128 A CB 0.642 19.209 19.000 -0.722 0.000 1.013 128 A HN 0.264 8.429 8.150 0.025 0.000 0.493 129 A N 0.471 123.169 122.820 -0.205 0.000 2.216 129 A HA -0.183 nan 4.320 nan 0.000 0.214 129 A C 0.834 178.324 177.584 -0.156 0.000 1.160 129 A CA 2.132 54.094 52.037 -0.125 0.000 0.725 129 A CB -0.569 18.381 19.000 -0.083 0.000 0.784 129 A HN 0.437 8.473 8.150 -0.190 0.000 0.472 130 K N -1.747 118.447 120.400 -0.344 0.000 2.137 130 K HA -0.004 nan 4.320 nan 0.000 0.202 130 K C -0.656 175.916 176.600 -0.047 0.000 1.052 130 K CA 0.773 56.887 56.287 -0.288 0.000 0.961 130 K CB 0.221 32.430 32.500 -0.485 0.000 0.741 130 K HN -0.179 7.679 8.250 -0.518 0.081 0.452 131 F N 0.068 120.035 119.950 0.028 0.000 2.405 131 F HA 0.149 nan 4.527 nan 0.000 0.355 131 F C 0.482 176.305 175.800 0.037 0.000 1.121 131 F CA -2.226 55.793 58.000 0.032 0.000 1.112 131 F CB 0.069 39.091 39.000 0.037 0.000 1.126 131 F HN -0.657 7.210 8.300 -0.558 0.098 0.481 132 D N 2.089 122.618 120.400 0.215 0.000 2.271 132 D HA 0.030 nan 4.640 nan 0.000 0.206 132 D C 0.657 177.031 176.300 0.123 0.000 0.967 132 D CA 0.235 54.314 54.000 0.131 0.000 0.867 132 D CB 0.635 41.490 40.800 0.091 0.000 0.960 132 D HN 0.692 9.196 8.370 0.223 0.000 0.509 133 G N -1.307 107.568 108.800 0.125 0.000 2.554 133 G HA2 0.105 nan 3.960 nan 0.000 0.306 133 G HA3 0.105 nan 3.960 nan 0.000 0.306 133 G C -1.786 173.158 174.900 0.075 0.000 1.320 133 G CA -0.780 44.380 45.100 0.100 0.000 0.800 133 G HN -0.608 7.765 8.290 0.139 0.000 0.481 134 I N 0.204 120.810 120.570 0.060 0.000 2.498 134 I HA 0.291 nan 4.170 nan 0.000 0.290 134 I C -0.602 175.528 176.117 0.021 0.000 1.032 134 I CA -1.338 59.981 61.300 0.033 0.000 1.073 134 I CB 1.136 39.169 38.000 0.055 0.000 1.251 134 I HN 0.136 8.389 8.210 0.072 0.000 0.426 135 L N 8.836 130.055 121.223 -0.008 0.000 2.335 135 L HA 0.248 nan 4.340 nan 0.000 0.268 135 L C -0.282 176.578 176.870 -0.018 0.000 1.037 135 L CA -0.557 54.274 54.840 -0.016 0.000 0.895 135 L CB 0.454 42.488 42.059 -0.043 0.000 1.266 135 L HN 0.205 8.419 8.230 -0.025 0.000 0.439 136 G N 2.900 111.707 108.800 0.010 0.000 2.353 136 G HA2 0.048 nan 3.960 nan 0.000 0.239 136 G HA3 0.048 nan 3.960 nan 0.000 0.239 136 G C -0.817 174.082 174.900 -0.001 0.000 1.295 136 G CA -0.165 44.949 45.100 0.022 0.000 0.884 136 G HN -0.288 8.017 8.290 0.026 0.000 0.537 137 M N 2.426 122.030 119.600 0.008 0.000 2.911 137 M HA 0.196 nan 4.480 nan 0.000 0.381 137 M C -1.286 175.166 176.300 0.253 0.000 1.287 137 M CA -0.939 54.343 55.300 -0.030 0.000 0.858 137 M CB 0.677 33.118 32.600 -0.265 0.000 1.385 137 M HN 0.165 8.479 8.290 0.039 0.000 0.504 138 A N -1.088 121.865 122.820 0.222 0.000 2.392 138 A HA 0.673 nan 4.320 nan 0.000 0.283 138 A C -1.122 176.462 177.584 0.001 0.000 1.197 138 A CA -1.228 50.941 52.037 0.218 0.000 0.895 138 A CB 1.934 21.059 19.000 0.209 0.000 1.400 138 A HN -0.512 7.716 8.150 0.129 0.000 0.461 139 Y N -1.970 118.206 120.300 -0.207 0.000 2.578 139 Y HA -0.127 nan 4.550 nan 0.000 0.339 139 Y C 0.399 176.238 175.900 -0.102 0.000 1.231 139 Y CA -0.917 57.078 58.100 -0.174 0.000 1.461 139 Y CB -0.682 37.614 38.460 -0.274 0.000 1.323 139 Y HN -0.165 8.238 8.280 0.205 0.000 0.590 140 P HA -0.165 nan 4.420 nan 0.000 0.236 140 P C -0.088 177.220 177.300 0.015 0.000 1.172 140 P CA 1.616 64.738 63.100 0.036 0.000 0.759 140 P CB -0.242 31.481 31.700 0.039 0.000 0.843 141 R N -1.819 118.682 120.500 0.003 0.000 2.161 141 R HA -0.051 nan 4.340 nan 0.000 0.213 141 R C 0.677 176.929 176.300 -0.080 0.000 1.055 141 R CA 1.832 57.906 56.100 -0.043 0.000 0.996 141 R CB 0.524 30.781 30.300 -0.072 0.000 0.901 141 R HN 0.288 8.477 8.270 0.036 0.102 0.456 142 I N -6.475 114.025 120.570 -0.116 0.000 3.904 142 I HA 0.185 nan 4.170 nan 0.000 0.333 142 I C -0.997 175.081 176.117 -0.065 0.000 1.361 142 I CA -1.119 60.092 61.300 -0.148 0.000 1.116 142 I CB -0.535 37.257 38.000 -0.346 0.000 1.028 142 I HN -0.689 7.460 8.210 -0.102 0.000 0.398 143 S N 2.135 117.816 115.700 -0.031 0.000 2.523 143 S HA -0.034 nan 4.470 nan 0.000 0.275 143 S C 0.171 174.771 174.600 -0.001 0.000 1.281 143 S CA -0.508 57.691 58.200 -0.002 0.000 1.050 143 S CB 0.961 64.166 63.200 0.010 0.000 0.937 143 S HN -0.765 7.438 8.310 -0.032 0.088 0.492 144 V N 5.175 125.094 119.914 0.009 0.000 2.740 144 V HA -0.083 nan 4.120 nan 0.000 0.303 144 V C 0.806 176.902 176.094 0.004 0.000 1.054 144 V CA 0.910 63.215 62.300 0.007 0.000 1.106 144 V CB 0.004 31.835 31.823 0.012 0.000 0.957 144 V HN 0.545 8.745 8.190 0.017 0.000 0.486 145 N N 1.701 120.400 118.700 -0.001 0.000 2.725 145 N HA -0.439 nan 4.740 nan 0.000 0.249 145 N C -0.952 174.557 175.510 -0.002 0.000 1.103 145 N CA 0.899 53.947 53.050 -0.004 0.000 0.707 145 N CB -0.902 37.581 38.487 -0.007 0.000 1.043 145 N HN 0.520 8.899 8.380 -0.002 0.000 0.553 146 N N -5.322 113.377 118.700 -0.001 0.000 2.702 146 N HA -0.434 nan 4.740 nan 0.000 0.255 146 N C -0.992 174.521 175.510 0.005 0.000 0.983 146 N CA 1.043 54.094 53.050 0.000 0.000 0.768 146 N CB -0.894 37.592 38.487 -0.002 0.000 0.918 146 N HN -0.296 8.057 8.380 -0.003 0.025 0.540 147 V N -1.978 117.942 119.914 0.010 0.000 2.583 147 V HA -0.027 nan 4.120 nan 0.000 0.287 147 V C 0.386 176.495 176.094 0.024 0.000 1.051 147 V CA -0.491 61.819 62.300 0.017 0.000 1.010 147 V CB 0.891 32.728 31.823 0.024 0.000 0.988 147 V HN -0.753 7.435 8.190 0.010 0.008 0.478 148 L N 8.417 129.655 121.223 0.025 0.000 2.530 148 L HA 0.186 nan 4.340 nan 0.000 0.273 148 L C -2.024 174.869 176.870 0.038 0.000 1.141 148 L CA -2.285 52.572 54.840 0.028 0.000 0.905 148 L CB -0.112 41.961 42.059 0.022 0.000 1.202 148 L HN 0.225 8.468 8.230 0.022 0.000 0.473 149 P HA -0.062 nan 4.420 nan 0.000 0.268 149 P C 0.290 177.624 177.300 0.057 0.000 1.208 149 P CA -0.339 62.793 63.100 0.053 0.000 0.777 149 P CB 0.477 32.212 31.700 0.058 0.000 0.875 150 V N 1.568 121.514 119.914 0.054 0.000 2.250 150 V HA -0.455 nan 4.120 nan 0.000 0.250 150 V C 1.851 177.977 176.094 0.054 0.000 1.060 150 V CA 4.621 66.944 62.300 0.038 0.000 1.030 150 V CB -0.343 31.489 31.823 0.016 0.000 0.643 150 V HN 0.569 8.790 8.190 0.050 0.000 0.445 151 F N -1.141 118.762 119.950 -0.079 0.000 2.171 151 F HA -0.444 nan 4.527 nan 0.000 0.300 151 F C 1.100 176.891 175.800 -0.015 0.000 1.090 151 F CA 4.306 62.264 58.000 -0.069 0.000 1.293 151 F CB -0.111 38.825 39.000 -0.106 0.000 1.013 151 F HN 0.158 8.570 8.300 0.188 0.000 0.486 152 D N -1.549 118.916 120.400 0.108 0.000 2.178 152 D HA -0.329 nan 4.640 nan 0.000 0.201 152 D C 2.432 178.707 176.300 -0.041 0.000 0.980 152 D CA 4.185 58.204 54.000 0.031 0.000 0.842 152 D CB -0.422 40.407 40.800 0.048 0.000 0.948 152 D HN -0.449 8.004 8.370 0.154 0.009 0.472 153 N N -0.126 118.549 118.700 -0.042 0.000 2.173 153 N HA -0.133 nan 4.740 nan 0.000 0.184 153 N C 2.063 177.510 175.510 -0.105 0.000 1.025 153 N CA 2.598 55.618 53.050 -0.051 0.000 0.852 153 N CB 0.376 38.849 38.487 -0.023 0.000 0.998 153 N HN -0.440 7.812 8.380 -0.013 0.120 0.427 154 L N 0.854 121.978 121.223 -0.165 0.000 2.043 154 L HA -0.407 nan 4.340 nan 0.000 0.212 154 L C 1.559 178.261 176.870 -0.280 0.000 1.075 154 L CA 3.574 58.276 54.840 -0.231 0.000 0.752 154 L CB -0.047 41.822 42.059 -0.315 0.000 0.891 154 L HN 0.126 8.269 8.230 -0.145 0.000 0.432 155 M N -4.243 115.139 119.600 -0.363 0.000 2.175 155 M HA -0.443 nan 4.480 nan 0.000 0.264 155 M C 2.181 178.403 176.300 -0.130 0.000 1.063 155 M CA 3.724 58.858 55.300 -0.277 0.000 1.119 155 M CB -0.265 32.192 32.600 -0.237 0.000 1.377 155 M HN -0.026 8.008 8.290 -0.409 0.010 0.415 156 Q N -2.284 117.457 119.800 -0.098 0.000 2.083 156 Q HA -0.223 nan 4.340 nan 0.000 0.198 156 Q C 2.314 178.283 176.000 -0.052 0.000 0.969 156 Q CA 2.274 58.044 55.803 -0.054 0.000 0.838 156 Q CB -0.008 28.708 28.738 -0.037 0.000 0.900 156 Q HN -0.692 7.411 8.270 -0.110 0.100 0.436 157 Q N -0.894 118.867 119.800 -0.065 0.000 2.259 157 Q HA 0.011 nan 4.340 nan 0.000 0.228 157 Q C -1.139 174.826 176.000 -0.057 0.000 0.909 157 Q CA -0.253 55.518 55.803 -0.053 0.000 0.948 157 Q CB -0.566 28.141 28.738 -0.051 0.000 1.041 157 Q HN -0.464 7.757 8.270 -0.082 0.000 0.445 158 K N -3.028 117.336 120.400 -0.060 0.000 3.077 158 K HA -0.358 nan 4.320 nan 0.000 0.254 158 K C -0.310 176.257 176.600 -0.054 0.000 0.879 158 K CA 0.922 57.177 56.287 -0.053 0.000 0.647 158 K CB -2.371 30.110 32.500 -0.031 0.000 1.373 158 K HN -0.315 7.774 8.250 -0.060 0.125 0.478 159 L N -4.342 116.836 121.223 -0.075 0.000 2.005 159 L HA -0.261 nan 4.340 nan 0.000 0.207 159 L C 0.485 177.325 176.870 -0.050 0.000 1.072 159 L CA 1.921 56.723 54.840 -0.063 0.000 0.744 159 L CB 0.293 42.306 42.059 -0.078 0.000 0.895 159 L HN -0.516 7.614 8.230 -0.098 0.041 0.433 160 V N -6.853 113.020 119.914 -0.070 0.000 2.953 160 V HA 0.002 nan 4.120 nan 0.000 0.304 160 V C -0.038 176.055 176.094 -0.003 0.000 1.073 160 V CA -1.762 60.523 62.300 -0.025 0.000 1.064 160 V CB 0.487 32.302 31.823 -0.013 0.000 1.047 160 V HN -0.677 7.441 8.190 -0.119 0.000 0.478 161 D N 1.459 121.874 120.400 0.025 0.000 2.077 161 D HA -0.197 nan 4.640 nan 0.000 0.193 161 D C -0.134 176.188 176.300 0.037 0.000 0.989 161 D CA 2.486 56.504 54.000 0.029 0.000 0.831 161 D CB 0.576 41.399 40.800 0.039 0.000 0.979 161 D HN 0.239 8.630 8.370 0.036 0.000 0.449 162 Q N -1.956 117.883 119.800 0.065 0.000 2.353 162 Q HA 0.167 nan 4.340 nan 0.000 0.268 162 Q C -0.341 175.744 176.000 0.140 0.000 1.045 162 Q CA -1.090 54.762 55.803 0.081 0.000 0.811 162 Q CB 2.976 31.760 28.738 0.076 0.000 1.305 162 Q HN -0.711 7.607 8.270 0.080 0.000 0.447 163 N N 6.407 125.198 118.700 0.151 0.000 3.027 163 N HA -0.014 nan 4.740 nan 0.000 0.309 163 N C -1.553 174.247 175.510 0.484 0.000 1.222 163 N CA 1.071 54.292 53.050 0.285 0.000 1.187 163 N CB -1.601 37.001 38.487 0.192 0.000 1.458 163 N HN 0.092 8.742 8.380 0.105 -0.207 0.535 164 I N -6.379 114.478 120.570 0.479 0.000 3.102 164 I HA 0.978 nan 4.170 nan 0.000 0.310 164 I C -2.716 173.546 176.117 0.241 0.000 1.246 164 I CA -1.485 59.934 61.300 0.200 0.000 0.979 164 I CB 3.971 41.990 38.000 0.032 0.000 1.267 164 I HN -0.104 8.342 8.210 0.474 0.049 0.451 165 F N -3.195 116.666 119.950 -0.148 0.000 2.726 165 F HA 0.915 nan 4.527 nan 0.000 0.324 165 F C -2.347 173.297 175.800 -0.259 0.000 1.140 165 F CA -2.376 55.478 58.000 -0.243 0.000 0.964 165 F CB 2.817 41.530 39.000 -0.478 0.000 1.399 165 F HN 0.736 8.595 8.300 -0.734 0.000 0.491 166 S N -3.500 112.096 115.700 -0.174 0.000 2.543 166 S HA 0.544 nan 4.470 nan 0.000 0.274 166 S C -2.022 172.359 174.600 -0.366 0.000 1.149 166 S CA 0.112 58.145 58.200 -0.279 0.000 0.866 166 S CB 2.609 65.551 63.200 -0.430 0.000 1.111 166 S HN 0.234 8.434 8.310 -0.183 0.000 0.457 167 F N 0.294 120.190 119.950 -0.090 0.000 2.522 167 F HA 0.667 nan 4.527 nan 0.000 0.324 167 F C -1.917 173.909 175.800 0.044 0.000 1.077 167 F CA -1.185 56.807 58.000 -0.014 0.000 0.944 167 F CB 3.717 42.732 39.000 0.026 0.000 1.175 167 F HN 0.650 9.042 8.300 0.153 0.000 0.468 168 Y N 2.731 123.062 120.300 0.053 0.000 2.492 168 Y HA 0.225 nan 4.550 nan 0.000 0.346 168 Y C -3.005 172.925 175.900 0.050 0.000 0.997 168 Y CA -1.366 56.738 58.100 0.008 0.000 1.025 168 Y CB 4.144 42.386 38.460 -0.363 0.000 1.263 168 Y HN 0.084 8.490 8.280 0.209 0.000 0.454 169 L N 5.256 126.091 121.223 -0.647 0.000 2.406 169 L HA 0.311 nan 4.340 nan 0.000 0.270 169 L C -1.428 174.994 176.870 -0.746 0.000 0.982 169 L CA -0.761 53.783 54.840 -0.493 0.000 0.843 169 L CB 2.102 44.017 42.059 -0.241 0.000 1.225 169 L HN 0.186 7.962 8.230 -0.757 0.000 0.412 170 S N 4.375 119.770 115.700 -0.509 0.000 2.603 170 S HA 0.163 nan 4.470 nan 0.000 0.268 170 S C 0.637 175.156 174.600 -0.134 0.000 1.317 170 S CA -0.184 57.862 58.200 -0.257 0.000 1.012 170 S CB 0.795 64.027 63.200 0.054 0.000 0.926 170 S HN 0.451 8.591 8.310 -0.282 0.000 0.539 171 R N 2.142 122.600 120.500 -0.070 0.000 2.397 171 R HA 0.259 nan 4.340 nan 0.000 0.241 171 R C -0.520 175.772 176.300 -0.013 0.000 0.914 171 R CA -0.778 55.293 56.100 -0.049 0.000 1.071 171 R CB -0.229 30.042 30.300 -0.049 0.000 1.116 171 R HN 0.265 8.513 8.270 -0.036 0.000 0.524 172 D N 2.638 123.044 120.400 0.010 0.000 2.345 172 D HA 0.097 nan 4.640 nan 0.000 0.247 172 D C -1.199 175.112 176.300 0.019 0.000 1.108 172 D CA -1.456 52.556 54.000 0.022 0.000 0.894 172 D CB 1.806 42.632 40.800 0.043 0.000 1.203 172 D HN -0.777 7.541 8.370 0.018 0.063 0.430 173 P HA -0.136 nan 4.420 nan 0.000 0.213 173 P C -0.117 177.196 177.300 0.022 0.000 1.170 173 P CA 0.752 63.860 63.100 0.015 0.000 0.893 173 P CB 0.651 32.358 31.700 0.011 0.000 0.784 174 D N -2.309 118.105 120.400 0.023 0.000 2.200 174 D HA -0.277 nan 4.640 nan 0.000 0.192 174 D C 0.295 176.616 176.300 0.035 0.000 1.008 174 D CA 1.758 55.774 54.000 0.027 0.000 0.872 174 D CB -0.446 40.370 40.800 0.026 0.000 0.923 174 D HN 0.009 8.440 8.370 0.021 -0.049 0.447 175 A N -1.238 121.608 122.820 0.044 0.000 2.785 175 A HA -0.058 nan 4.320 nan 0.000 0.294 175 A C -0.010 177.604 177.584 0.049 0.000 1.597 175 A CA 0.069 52.140 52.037 0.057 0.000 1.283 175 A CB -1.190 17.858 19.000 0.080 0.000 1.088 175 A HN -0.744 7.599 8.150 0.043 -0.167 0.568 176 Q N 2.329 122.156 119.800 0.045 0.000 2.230 176 Q HA 0.031 nan 4.340 nan 0.000 0.202 176 Q C -0.854 175.178 176.000 0.053 0.000 0.963 176 Q CA 0.893 56.722 55.803 0.043 0.000 0.866 176 Q CB -1.493 27.268 28.738 0.038 0.000 0.931 176 Q HN -0.045 8.228 8.270 0.044 0.023 0.452 177 P HA 0.072 nan 4.420 nan 0.000 0.270 177 P C -0.419 176.923 177.300 0.069 0.000 1.223 177 P CA -0.318 62.824 63.100 0.070 0.000 0.785 177 P CB 0.615 32.360 31.700 0.074 0.000 0.923 178 G N -0.611 108.232 108.800 0.073 0.000 2.391 178 G HA2 -0.031 nan 3.960 nan 0.000 0.305 178 G HA3 -0.031 nan 3.960 nan 0.000 0.305 178 G C -0.325 174.605 174.900 0.050 0.000 1.072 178 G CA -0.260 44.874 45.100 0.058 0.000 1.016 178 G HN 0.002 8.341 8.290 0.082 0.000 0.418 179 G N 3.579 112.406 108.800 0.045 0.000 2.698 179 G HA2 -0.317 nan 3.960 nan 0.000 0.233 179 G HA3 -0.317 nan 3.960 nan 0.000 0.233 179 G C -1.758 173.215 174.900 0.120 0.000 1.352 179 G CA -0.277 44.865 45.100 0.070 0.000 0.879 179 G HN -0.406 7.901 8.290 0.028 0.000 0.567 180 E N -0.534 119.758 120.200 0.153 0.000 2.593 180 E HA 0.046 nan 4.350 nan 0.000 0.362 180 E C -1.932 174.693 176.600 0.041 0.000 0.962 180 E CA 0.121 56.609 56.400 0.147 0.000 0.760 180 E CB 1.226 31.097 29.700 0.285 0.000 1.521 180 E HN 0.035 8.504 8.360 0.181 0.000 0.384 181 L N 5.764 126.960 121.223 -0.044 0.000 2.375 181 L HA 0.528 nan 4.340 nan 0.000 0.271 181 L C -1.249 175.536 176.870 -0.143 0.000 1.107 181 L CA -0.154 54.517 54.840 -0.283 0.000 0.806 181 L CB 1.235 43.081 42.059 -0.355 0.000 1.146 181 L HN 0.126 8.358 8.230 0.004 0.000 0.447 182 M N 6.941 126.440 119.600 -0.167 0.000 2.106 182 M HA 0.278 nan 4.480 nan 0.000 0.288 182 M C -2.141 174.173 176.300 0.024 0.000 0.941 182 M CA -0.505 54.800 55.300 0.009 0.000 0.934 182 M CB 2.628 35.311 32.600 0.139 0.000 1.551 182 M HN 0.502 8.598 8.290 -0.323 0.000 0.437 183 L N 6.058 127.318 121.223 0.061 0.000 2.265 183 L HA 0.282 nan 4.340 nan 0.000 0.288 183 L C 0.496 177.479 176.870 0.188 0.000 1.058 183 L CA -0.158 54.779 54.840 0.161 0.000 0.809 183 L CB 0.378 42.517 42.059 0.132 0.000 1.179 183 L HN 0.510 8.769 8.230 0.047 0.000 0.429 184 G N 2.771 111.733 108.800 0.270 0.000 2.130 184 G HA2 -0.266 nan 3.960 nan 0.000 0.216 184 G HA3 -0.266 nan 3.960 nan 0.000 0.216 184 G C -1.056 173.933 174.900 0.148 0.000 0.999 184 G CA -0.038 45.181 45.100 0.198 0.000 0.686 184 G HN 0.934 9.366 8.290 0.387 0.090 0.515 185 G N -3.148 105.740 108.800 0.146 0.000 2.336 185 G HA2 -0.021 nan 3.960 nan 0.000 0.286 185 G HA3 -0.021 nan 3.960 nan 0.000 0.286 185 G C -3.623 171.367 174.900 0.151 0.000 1.269 185 G CA 0.467 45.645 45.100 0.130 0.000 0.873 185 G HN -0.880 7.505 8.290 0.158 0.000 0.494 186 T N -5.338 109.342 114.554 0.209 0.000 2.787 186 T HA 0.533 nan 4.350 nan 0.000 0.297 186 T C -2.032 172.892 174.700 0.372 0.000 1.221 186 T CA -1.471 60.844 62.100 0.359 0.000 1.006 186 T CB 3.171 72.236 68.868 0.329 0.000 1.328 186 T HN -0.258 8.093 8.240 0.186 0.000 0.509 187 D N 1.210 121.900 120.400 0.484 0.000 2.763 187 D HA 0.413 nan 4.640 nan 0.000 0.235 187 D C 0.884 177.260 176.300 0.127 0.000 1.334 187 D CA -0.400 53.711 54.000 0.185 0.000 0.950 187 D CB 3.131 43.865 40.800 -0.110 0.000 1.433 187 D HN -0.099 8.707 8.370 0.725 0.000 0.580 188 S N 6.402 122.142 115.700 0.068 0.000 2.400 188 S HA -0.461 nan 4.470 nan 0.000 0.234 188 S C 1.618 176.002 174.600 -0.360 0.000 1.049 188 S CA 3.175 61.232 58.200 -0.238 0.000 1.039 188 S CB -0.073 62.984 63.200 -0.240 0.000 0.856 188 S HN 0.705 9.063 8.310 0.080 0.000 0.465 189 K N 1.161 121.360 120.400 -0.335 0.000 2.218 189 K HA -0.305 nan 4.320 nan 0.000 0.205 189 K C 1.571 177.893 176.600 -0.463 0.000 1.046 189 K CA 2.411 58.456 56.287 -0.403 0.000 0.933 189 K CB -0.571 31.648 32.500 -0.468 0.000 0.728 189 K HN -0.735 7.504 8.250 -0.291 -0.163 0.454 190 Y N -3.938 116.083 120.300 -0.465 0.000 2.337 190 Y HA -0.249 nan 4.550 nan 0.000 0.293 190 Y C -0.211 175.479 175.900 -0.350 0.000 1.123 190 Y CA 2.061 59.695 58.100 -0.777 0.000 1.201 190 Y CB 0.518 38.284 38.460 -1.156 0.000 1.011 190 Y HN -0.104 7.759 8.280 -0.430 0.158 0.545 191 Y N -4.419 115.712 120.300 -0.282 0.000 2.857 191 Y HA 0.769 nan 4.550 nan 0.000 0.318 191 Y C -1.716 174.171 175.900 -0.021 0.000 1.313 191 Y CA -3.230 54.825 58.100 -0.075 0.000 1.117 191 Y CB 2.786 41.245 38.460 -0.002 0.000 1.344 191 Y HN -0.547 7.621 8.280 -0.015 0.103 0.525 192 K N -0.842 119.596 120.400 0.064 0.000 2.464 192 K HA 0.346 nan 4.320 nan 0.000 0.253 192 K C -0.549 176.106 176.600 0.092 0.000 0.933 192 K CA -1.046 55.197 56.287 -0.073 0.000 0.801 192 K CB 2.470 34.967 32.500 -0.005 0.000 1.271 192 K HN 0.290 8.754 8.250 0.357 0.000 0.430 193 G N 3.460 112.262 108.800 0.003 0.000 2.554 193 G HA2 -0.356 nan 3.960 nan 0.000 0.253 193 G HA3 -0.356 nan 3.960 nan 0.000 0.253 193 G C -0.846 174.178 174.900 0.206 0.000 1.172 193 G CA 0.196 45.357 45.100 0.102 0.000 0.950 193 G HN 0.343 8.567 8.290 -0.108 0.000 0.557 194 S N 1.564 117.433 115.700 0.281 0.000 2.704 194 S HA 0.333 nan 4.470 nan 0.000 0.296 194 S C -1.049 173.697 174.600 0.244 0.000 1.138 194 S CA -0.919 57.469 58.200 0.313 0.000 0.875 194 S CB 3.132 66.440 63.200 0.180 0.000 1.151 194 S HN 0.028 8.478 8.310 0.232 0.000 0.500 195 L N 0.963 122.246 121.223 0.100 0.000 2.322 195 L HA 0.221 nan 4.340 nan 0.000 0.281 195 L C -0.620 176.126 176.870 -0.206 0.000 1.014 195 L CA -0.531 54.206 54.840 -0.172 0.000 0.815 195 L CB 2.069 43.877 42.059 -0.417 0.000 1.247 195 L HN 0.071 8.393 8.230 0.154 0.000 0.421 196 S N 3.149 118.732 115.700 -0.196 0.000 2.565 196 S HA 0.296 nan 4.470 nan 0.000 0.290 196 S C -1.454 172.948 174.600 -0.329 0.000 1.150 196 S CA -0.734 57.417 58.200 -0.080 0.000 1.058 196 S CB 1.647 64.903 63.200 0.093 0.000 1.032 196 S HN 0.158 8.392 8.310 -0.127 0.000 0.510 197 Y N -0.066 120.247 120.300 0.022 0.000 2.567 197 Y HA 0.713 nan 4.550 nan 0.000 0.333 197 Y C -0.877 175.036 175.900 0.021 0.000 1.106 197 Y CA -0.468 57.612 58.100 -0.033 0.000 1.157 197 Y CB 2.183 40.615 38.460 -0.046 0.000 1.277 197 Y HN -0.001 8.393 8.280 0.190 0.000 0.490 198 L N 0.819 122.140 121.223 0.163 0.000 2.470 198 L HA 0.307 nan 4.340 nan 0.000 0.268 198 L C -1.580 175.374 176.870 0.140 0.000 0.964 198 L CA -0.353 54.572 54.840 0.141 0.000 0.839 198 L CB 4.582 46.730 42.059 0.149 0.000 1.276 198 L HN 0.730 9.050 8.230 0.149 0.000 0.403 199 N N 1.740 120.512 118.700 0.121 0.000 2.518 199 N HA 0.154 nan 4.740 nan 0.000 0.266 199 N C -0.976 174.609 175.510 0.125 0.000 1.196 199 N CA 0.273 53.391 53.050 0.113 0.000 0.947 199 N CB 0.806 39.338 38.487 0.075 0.000 1.098 199 N HN -0.027 8.417 8.380 0.106 0.000 0.450 200 V N 2.085 122.081 119.914 0.136 0.000 2.488 200 V HA -0.067 nan 4.120 nan 0.000 0.277 200 V C 0.233 176.345 176.094 0.030 0.000 1.046 200 V CA 1.000 63.367 62.300 0.111 0.000 0.986 200 V CB -0.474 31.404 31.823 0.090 0.000 0.989 200 V HN -0.086 8.192 8.190 0.147 0.000 0.475 201 T N 3.909 118.484 114.554 0.035 0.000 3.067 201 T HA 0.021 nan 4.350 nan 0.000 0.257 201 T C 0.374 175.053 174.700 -0.035 0.000 1.105 201 T CA 0.353 62.464 62.100 0.019 0.000 1.104 201 T CB 0.895 69.805 68.868 0.070 0.000 0.925 201 T HN 0.669 8.950 8.240 0.068 0.000 0.498 202 R N 1.622 122.066 120.500 -0.093 0.000 2.605 202 R HA 0.185 nan 4.340 nan 0.000 0.291 202 R C -1.704 174.380 176.300 -0.360 0.000 1.226 202 R CA -0.007 56.001 56.100 -0.154 0.000 0.981 202 R CB 2.100 32.363 30.300 -0.062 0.000 1.215 202 R HN -0.414 7.802 8.270 -0.089 0.000 0.428 203 K N 8.118 128.206 120.400 -0.521 0.000 2.034 203 K HA -0.162 nan 4.320 nan 0.000 0.225 203 K C -1.234 174.907 176.600 -0.765 0.000 1.190 203 K CA 1.411 57.050 56.287 -1.079 0.000 1.152 203 K CB -1.577 30.469 32.500 -0.758 0.000 1.300 203 K HN 0.654 8.691 8.250 -0.356 0.000 0.268 204 A N 1.057 123.487 122.820 -0.651 0.000 1.663 204 A HA 0.302 nan 4.320 nan 0.000 0.152 204 A C -1.518 175.886 177.584 -0.299 0.000 1.634 204 A CA 0.512 52.322 52.037 -0.379 0.000 1.780 204 A CB 1.449 20.223 19.000 -0.378 0.000 1.649 204 A HN 0.026 7.713 8.150 -0.709 0.037 1.147 205 Y N -2.375 117.888 120.300 -0.061 0.000 2.334 205 Y HA 0.100 nan 4.550 nan 0.000 0.325 205 Y C 0.395 176.317 175.900 0.036 0.000 1.308 205 Y CA -1.095 57.040 58.100 0.059 0.000 1.389 205 Y CB 1.147 39.667 38.460 0.101 0.000 1.328 205 Y HN -0.339 7.873 8.280 -0.113 0.000 0.532 206 W N 0.243 121.795 121.300 0.419 0.000 2.510 206 W HA -0.003 nan 4.660 nan 0.000 0.388 206 W C -1.305 175.375 176.519 0.270 0.000 1.092 206 W CA -0.431 57.152 57.345 0.397 0.000 1.562 206 W CB -0.821 28.965 29.460 0.544 0.000 1.603 206 W HN 0.672 9.292 8.180 0.732 0.000 0.396 207 Q N 4.831 124.815 119.800 0.306 0.000 2.372 207 Q HA 0.667 nan 4.340 nan 0.000 0.259 207 Q C -1.607 174.496 176.000 0.172 0.000 0.993 207 Q CA -1.168 54.761 55.803 0.210 0.000 0.854 207 Q CB 2.042 30.865 28.738 0.141 0.000 1.231 207 Q HN 0.011 8.383 8.270 0.170 0.000 0.462 208 V N -0.122 119.893 119.914 0.169 0.000 3.211 208 V HA 0.676 nan 4.120 nan 0.000 0.319 208 V C -2.212 173.952 176.094 0.116 0.000 1.096 208 V CA -3.619 58.772 62.300 0.152 0.000 1.029 208 V CB 2.520 34.441 31.823 0.165 0.000 1.137 208 V HN 0.774 9.067 8.190 0.172 0.000 0.453 209 H N 1.629 120.719 119.070 0.033 0.000 2.556 209 H HA 0.518 nan 4.556 nan 0.000 0.310 209 H C -1.589 173.711 175.328 -0.046 0.000 1.057 209 H CA -0.958 55.090 56.048 -0.001 0.000 1.264 209 H CB 1.261 31.027 29.762 0.007 0.000 1.404 209 H HN 0.266 8.674 8.280 0.214 0.000 0.462 210 L N 5.735 126.856 121.223 -0.171 0.000 2.371 210 L HA 0.060 nan 4.340 nan 0.000 0.272 210 L C -0.715 176.126 176.870 -0.049 0.000 1.124 210 L CA -0.628 54.102 54.840 -0.184 0.000 0.816 210 L CB 2.249 44.060 42.059 -0.412 0.000 1.129 210 L HN 0.607 8.530 8.230 -0.369 0.086 0.448 211 D N 4.855 125.246 120.400 -0.014 0.000 2.269 211 D HA 0.111 nan 4.640 nan 0.000 0.220 211 D C -1.108 175.153 176.300 -0.066 0.000 0.962 211 D CA 2.632 56.652 54.000 0.034 0.000 0.884 211 D CB 1.668 42.477 40.800 0.014 0.000 1.023 211 D HN 0.680 9.009 8.370 -0.069 0.000 0.484 212 Q N -8.572 111.137 119.800 -0.151 0.000 2.848 212 Q HA 0.216 nan 4.340 nan 0.000 0.288 212 Q C -2.332 173.523 176.000 -0.242 0.000 0.907 212 Q CA -0.379 55.313 55.803 -0.186 0.000 0.792 212 Q CB 3.079 31.756 28.738 -0.103 0.000 1.534 212 Q HN -0.854 7.317 8.270 -0.165 0.000 0.419 213 V N -0.159 119.603 119.914 -0.254 0.000 2.409 213 V HA 0.490 nan 4.120 nan 0.000 0.290 213 V C -1.397 174.612 176.094 -0.142 0.000 1.017 213 V CA -0.592 61.564 62.300 -0.239 0.000 0.841 213 V CB 0.917 32.523 31.823 -0.361 0.000 1.003 213 V HN 0.401 8.358 8.190 -0.219 0.102 0.426 214 E N 7.056 127.195 120.200 -0.101 0.000 2.216 214 E HA 0.713 nan 4.350 nan 0.000 0.279 214 E C -1.454 175.104 176.600 -0.070 0.000 0.997 214 E CA -1.188 55.168 56.400 -0.073 0.000 0.817 214 E CB 2.805 32.475 29.700 -0.050 0.000 1.096 214 E HN 0.627 8.931 8.360 -0.093 0.000 0.393 215 V N 2.081 121.951 119.914 -0.074 0.000 2.459 215 V HA 0.430 nan 4.120 nan 0.000 0.295 215 V C -0.199 175.872 176.094 -0.037 0.000 1.029 215 V CA -1.943 60.311 62.300 -0.077 0.000 0.874 215 V CB 0.966 32.718 31.823 -0.119 0.000 0.985 215 V HN 0.633 8.782 8.190 -0.068 0.000 0.438 216 A N 5.110 127.924 122.820 -0.010 0.000 2.084 216 A HA -0.283 nan 4.320 nan 0.000 0.221 216 A C 1.982 179.563 177.584 -0.004 0.000 1.161 216 A CA 2.792 54.831 52.037 0.003 0.000 0.653 216 A CB -0.109 18.907 19.000 0.025 0.000 0.802 216 A HN 0.554 8.705 8.150 0.001 0.000 0.457 217 S N -2.208 113.484 115.700 -0.013 0.000 2.967 217 S HA -0.101 nan 4.470 nan 0.000 0.254 217 S C 0.669 175.257 174.600 -0.020 0.000 1.089 217 S CA -0.186 58.006 58.200 -0.014 0.000 1.183 217 S CB -1.386 61.802 63.200 -0.019 0.000 0.848 217 S HN 0.074 8.331 8.310 -0.020 0.041 0.477 218 G N 0.881 109.669 108.800 -0.019 0.000 2.382 218 G HA2 -0.434 nan 3.960 nan 0.000 0.259 218 G HA3 -0.434 nan 3.960 nan 0.000 0.259 218 G C -0.714 174.170 174.900 -0.028 0.000 1.009 218 G CA 1.106 46.194 45.100 -0.020 0.000 0.625 218 G HN -0.064 8.098 8.290 -0.015 0.118 0.541 219 L N 0.347 121.548 121.223 -0.037 0.000 2.514 219 L HA -0.029 nan 4.340 nan 0.000 0.280 219 L C -1.281 175.559 176.870 -0.050 0.000 1.223 219 L CA 1.153 55.966 54.840 -0.044 0.000 0.864 219 L CB 0.685 42.708 42.059 -0.061 0.000 1.118 219 L HN -0.626 7.458 8.230 -0.038 0.123 0.494 220 T N 7.456 121.984 114.554 -0.043 0.000 2.949 220 T HA 0.510 nan 4.350 nan 0.000 0.300 220 T C -0.928 173.750 174.700 -0.036 0.000 0.988 220 T CA -0.289 61.783 62.100 -0.047 0.000 0.993 220 T CB 0.930 69.775 68.868 -0.040 0.000 0.984 220 T HN -0.225 7.995 8.240 -0.034 0.000 0.442 221 L N 3.904 125.100 121.223 -0.045 0.000 2.397 221 L HA 0.517 nan 4.340 nan 0.000 0.266 221 L C 0.596 177.436 176.870 -0.050 0.000 1.040 221 L CA -1.752 53.090 54.840 0.003 0.000 0.800 221 L CB 2.373 44.486 42.059 0.090 0.000 1.324 221 L HN 0.785 8.872 8.230 -0.074 0.099 0.469 222 c N -0.821 117.782 118.600 0.005 0.000 4.028 222 c HA -0.465 nan 4.570 nan 0.000 0.300 222 c C 1.503 175.557 174.090 -0.059 0.000 1.399 222 c CA 0.608 56.897 56.329 -0.067 0.000 2.051 222 c CB -2.147 40.161 42.510 -0.335 0.000 1.318 222 c HN 0.419 8.992 8.230 0.135 -0.262 0.696 223 K N 1.140 121.531 120.400 -0.015 0.000 2.032 223 K HA -0.314 nan 4.320 nan 0.000 0.209 223 K C 0.133 176.731 176.600 -0.002 0.000 1.048 223 K CA 2.347 58.627 56.287 -0.012 0.000 0.927 223 K CB -0.089 32.411 32.500 -0.000 0.000 0.712 223 K HN 0.489 8.744 8.250 0.009 0.000 0.441 224 E N -2.781 117.427 120.200 0.013 0.000 2.499 224 E HA 0.194 nan 4.350 nan 0.000 0.207 224 E C -0.693 175.940 176.600 0.055 0.000 1.034 224 E CA -1.147 55.270 56.400 0.028 0.000 1.098 224 E CB -0.737 28.981 29.700 0.030 0.000 1.148 224 E HN -0.240 8.130 8.360 0.017 0.000 0.447 225 G N -0.963 107.863 108.800 0.044 0.000 2.733 225 G HA2 -0.333 nan 3.960 nan 0.000 0.686 225 G HA3 -0.333 nan 3.960 nan 0.000 0.686 225 G C -0.921 173.946 174.900 -0.055 0.000 1.373 225 G CA -0.183 44.978 45.100 0.101 0.000 0.838 225 G HN -0.543 7.672 8.290 0.006 0.079 0.588 226 c N -2.098 116.296 118.600 -0.343 0.000 3.249 226 c HA 0.266 nan 4.570 nan 0.000 0.350 226 c C -2.111 171.631 174.090 -0.579 0.000 1.431 226 c CA -1.751 54.367 56.329 -0.353 0.000 1.209 226 c CB 2.877 45.322 42.510 -0.108 0.000 1.546 226 c HN 0.717 8.571 8.230 -0.439 0.112 0.450 227 E N -0.756 119.299 120.200 -0.241 0.000 2.231 227 E HA 0.691 nan 4.350 nan 0.000 0.277 227 E C -1.402 175.200 176.600 0.004 0.000 0.999 227 E CA -1.466 54.848 56.400 -0.143 0.000 0.827 227 E CB 2.078 31.756 29.700 -0.037 0.000 1.101 227 E HN 0.357 8.674 8.360 -0.072 0.000 0.393 228 A N 2.087 124.905 122.820 -0.004 0.000 2.515 228 A HA 0.938 nan 4.320 nan 0.000 0.298 228 A C -2.493 175.139 177.584 0.080 0.000 1.059 228 A CA -1.414 50.654 52.037 0.052 0.000 0.698 228 A CB 3.592 22.567 19.000 -0.042 0.000 1.289 228 A HN 1.085 9.223 8.150 -0.020 0.000 0.404 229 I N -3.886 116.740 120.570 0.094 0.000 2.493 229 I HA 0.830 nan 4.170 nan 0.000 0.298 229 I C -1.366 174.866 176.117 0.191 0.000 0.998 229 I CA -2.144 59.253 61.300 0.162 0.000 1.137 229 I CB 2.621 40.675 38.000 0.089 0.000 1.310 229 I HN 0.230 8.485 8.210 0.075 0.000 0.445 230 V N 3.723 123.826 119.914 0.315 0.000 2.432 230 V HA 0.143 nan 4.120 nan 0.000 0.275 230 V C -0.919 175.366 176.094 0.319 0.000 1.043 230 V CA -0.495 62.005 62.300 0.333 0.000 0.925 230 V CB -0.809 31.244 31.823 0.383 0.000 0.985 230 V HN 0.570 9.009 8.190 0.415 0.000 0.466 231 D N 7.046 127.561 120.400 0.191 0.000 2.469 231 D HA 0.294 nan 4.640 nan 0.000 0.251 231 D C 0.776 177.074 176.300 -0.002 0.000 1.173 231 D CA -1.075 52.982 54.000 0.095 0.000 0.882 231 D CB 2.877 43.711 40.800 0.057 0.000 1.129 231 D HN 0.026 8.501 8.370 0.176 0.000 0.549 232 T N 0.729 115.210 114.554 -0.122 0.000 3.118 232 T HA 0.061 nan 4.350 nan 0.000 0.260 232 T C 0.964 175.551 174.700 -0.188 0.000 1.139 232 T CA 0.860 62.803 62.100 -0.261 0.000 1.085 232 T CB -0.507 67.971 68.868 -0.650 0.000 0.934 232 T HN 0.395 8.547 8.240 -0.146 0.000 0.518 233 G N 1.444 110.177 108.800 -0.112 0.000 3.605 233 G HA2 0.115 nan 3.960 nan 0.000 0.277 233 G HA3 0.115 nan 3.960 nan 0.000 0.277 233 G C -1.514 173.355 174.900 -0.052 0.000 1.093 233 G CA -0.038 45.013 45.100 -0.082 0.000 0.821 233 G HN -0.270 8.193 8.290 -0.078 -0.220 0.532 234 T N 1.735 116.258 114.554 -0.051 0.000 2.916 234 T HA 0.375 nan 4.350 nan 0.000 0.298 234 T C -0.920 173.753 174.700 -0.044 0.000 1.031 234 T CA -0.606 61.468 62.100 -0.044 0.000 0.993 234 T CB 2.645 71.492 68.868 -0.035 0.000 1.045 234 T HN -0.786 7.349 8.240 -0.057 0.071 0.454 235 S N 3.530 119.204 115.700 -0.044 0.000 2.439 235 S HA -0.030 nan 4.470 nan 0.000 0.224 235 S C 0.591 175.161 174.600 -0.050 0.000 1.029 235 S CA 1.592 59.769 58.200 -0.039 0.000 0.946 235 S CB 0.173 63.356 63.200 -0.028 0.000 0.797 235 S HN 0.351 8.633 8.310 -0.047 0.000 0.504 236 L N 0.613 121.800 121.223 -0.060 0.000 2.468 236 L HA -0.041 nan 4.340 nan 0.000 0.253 236 L C -1.035 175.752 176.870 -0.139 0.000 1.237 236 L CA 0.631 55.415 54.840 -0.093 0.000 0.823 236 L CB 0.687 42.703 42.059 -0.073 0.000 1.124 236 L HN -0.486 7.712 8.230 -0.053 0.000 0.504 237 M N -1.618 117.837 119.600 -0.242 0.000 1.999 237 M HA 0.292 nan 4.480 nan 0.000 0.299 237 M C -1.656 174.535 176.300 -0.181 0.000 0.900 237 M CA -1.431 53.688 55.300 -0.302 0.000 0.904 237 M CB -0.276 31.825 32.600 -0.832 0.000 1.477 237 M HN -0.294 7.842 8.290 -0.256 0.000 0.403 238 V N 4.349 124.200 119.914 -0.105 0.000 2.785 238 V HA 0.671 nan 4.120 nan 0.000 0.300 238 V C -0.836 175.073 176.094 -0.309 0.000 1.062 238 V CA -1.256 60.951 62.300 -0.154 0.000 1.029 238 V CB 1.874 33.608 31.823 -0.148 0.000 1.024 238 V HN 0.424 8.566 8.190 -0.080 0.000 0.477 239 G N 2.444 110.895 108.800 -0.580 0.000 2.698 239 G HA2 0.481 nan 3.960 nan 0.000 0.293 239 G HA3 0.481 nan 3.960 nan 0.000 0.293 239 G C -3.835 170.527 174.900 -0.897 0.000 1.437 239 G CA -1.324 42.921 45.100 -1.425 0.000 0.852 239 G HN 0.366 8.415 8.290 -0.402 0.000 0.499 240 P HA -0.132 nan 4.420 nan 0.000 0.258 240 P C 0.614 177.736 177.300 -0.297 0.000 1.172 240 P CA 0.023 62.867 63.100 -0.427 0.000 0.762 240 P CB 0.289 31.805 31.700 -0.307 0.000 0.764 241 V N 7.580 127.373 119.914 -0.200 0.000 2.277 241 V HA -0.443 nan 4.120 nan 0.000 0.253 241 V C 1.306 177.342 176.094 -0.097 0.000 1.067 241 V CA 3.876 66.097 62.300 -0.131 0.000 1.047 241 V CB 0.023 31.800 31.823 -0.077 0.000 0.649 241 V HN 0.110 8.186 8.190 -0.190 0.000 0.447 242 D N -3.050 117.305 120.400 -0.075 0.000 2.228 242 D HA -0.389 nan 4.640 nan 0.000 0.203 242 D C 1.531 177.807 176.300 -0.041 0.000 0.988 242 D CA 3.619 57.592 54.000 -0.044 0.000 0.864 242 D CB -0.088 40.695 40.800 -0.028 0.000 0.928 242 D HN 0.360 8.682 8.370 -0.080 0.000 0.469 243 E N -1.537 118.630 120.200 -0.055 0.000 2.045 243 E HA -0.136 nan 4.350 nan 0.000 0.190 243 E C 2.681 179.255 176.600 -0.042 0.000 0.968 243 E CA 2.588 58.982 56.400 -0.009 0.000 0.813 243 E CB 0.570 30.324 29.700 0.090 0.000 0.780 243 E HN -0.148 8.019 8.360 -0.093 0.136 0.455 244 V N -0.085 119.762 119.914 -0.112 0.000 2.720 244 V HA -0.332 nan 4.120 nan 0.000 0.256 244 V C 1.836 177.815 176.094 -0.191 0.000 1.082 244 V CA 3.403 65.619 62.300 -0.140 0.000 1.101 244 V CB -1.498 30.229 31.823 -0.160 0.000 0.693 244 V HN -0.232 7.847 8.190 -0.184 0.000 0.479 245 R N -0.096 120.319 120.500 -0.142 0.000 2.091 245 R HA -0.424 nan 4.340 nan 0.000 0.238 245 R C 1.567 177.806 176.300 -0.102 0.000 1.136 245 R CA 3.966 59.998 56.100 -0.114 0.000 0.959 245 R CB -0.284 30.001 30.300 -0.024 0.000 0.856 245 R HN 0.368 8.539 8.270 -0.114 0.031 0.437 246 E N -1.330 118.823 120.200 -0.078 0.000 2.274 246 E HA -0.181 nan 4.350 nan 0.000 0.194 246 E C 2.207 178.746 176.600 -0.102 0.000 0.996 246 E CA 1.976 58.339 56.400 -0.063 0.000 0.840 246 E CB -0.558 29.118 29.700 -0.039 0.000 0.772 246 E HN -0.466 7.753 8.360 -0.070 0.099 0.491 247 L N -0.651 120.476 121.223 -0.159 0.000 2.095 247 L HA -0.251 nan 4.340 nan 0.000 0.204 247 L C 1.584 178.291 176.870 -0.270 0.000 1.080 247 L CA 2.730 57.424 54.840 -0.244 0.000 0.759 247 L CB -0.240 41.614 42.059 -0.343 0.000 0.914 247 L HN -0.704 7.238 8.230 -0.156 0.194 0.439 248 Q N -1.552 118.076 119.800 -0.287 0.000 2.030 248 Q HA -0.425 nan 4.340 nan 0.000 0.204 248 Q C 2.576 178.524 176.000 -0.086 0.000 0.986 248 Q CA 2.860 58.513 55.803 -0.250 0.000 0.843 248 Q CB -0.744 27.712 28.738 -0.471 0.000 0.904 248 Q HN -0.144 7.941 8.270 -0.309 0.000 0.420 249 K N -0.770 119.605 120.400 -0.041 0.000 2.034 249 K HA -0.359 nan 4.320 nan 0.000 0.214 249 K C 2.789 179.378 176.600 -0.019 0.000 1.051 249 K CA 2.820 59.108 56.287 0.002 0.000 0.931 249 K CB -0.486 32.015 32.500 0.002 0.000 0.715 249 K HN -0.711 7.503 8.250 -0.059 0.000 0.446 250 A N -1.874 120.913 122.820 -0.055 0.000 1.986 250 A HA -0.205 nan 4.320 nan 0.000 0.220 250 A C 1.445 179.000 177.584 -0.048 0.000 1.171 250 A CA 2.756 54.758 52.037 -0.057 0.000 0.640 250 A CB -0.503 18.445 19.000 -0.088 0.000 0.811 250 A HN -0.459 7.646 8.150 -0.074 0.000 0.451 251 I N -10.325 110.209 120.570 -0.061 0.000 3.783 251 I HA 0.116 nan 4.170 nan 0.000 0.310 251 I C 0.339 176.478 176.117 0.037 0.000 1.274 251 I CA -0.372 60.922 61.300 -0.011 0.000 1.294 251 I CB 0.782 38.762 38.000 -0.033 0.000 1.051 251 I HN -0.558 7.467 8.210 -0.094 0.129 0.435 252 G N -1.384 107.435 108.800 0.032 0.000 2.144 252 G HA2 -0.326 nan 3.960 nan 0.000 0.218 252 G HA3 -0.326 nan 3.960 nan 0.000 0.218 252 G C -0.849 174.104 174.900 0.089 0.000 0.988 252 G CA -0.406 44.728 45.100 0.056 0.000 0.659 252 G HN -0.189 7.984 8.290 0.010 0.122 0.522 253 A N 1.010 123.899 122.820 0.115 0.000 2.515 253 A HA 0.004 nan 4.320 nan 0.000 0.263 253 A C 0.027 177.768 177.584 0.262 0.000 1.096 253 A CA 0.780 52.940 52.037 0.205 0.000 0.769 253 A CB 0.426 19.564 19.000 0.231 0.000 1.040 253 A HN -0.690 7.504 8.150 0.074 0.000 0.505 254 V N 5.927 125.929 119.914 0.146 0.000 2.415 254 V HA 0.138 nan 4.120 nan 0.000 0.267 254 V C -1.444 174.599 176.094 -0.084 0.000 1.042 254 V CA -2.950 59.378 62.300 0.046 0.000 1.000 254 V CB -0.524 31.309 31.823 0.017 0.000 1.015 254 V HN 0.492 8.757 8.190 0.124 0.000 0.478 255 P HA 0.416 nan 4.420 nan 0.000 0.280 255 P C -1.533 175.532 177.300 -0.392 0.000 1.244 255 P CA -0.557 62.056 63.100 -0.812 0.000 0.784 255 P CB 0.781 31.869 31.700 -1.021 0.000 0.913 256 L N 1.750 122.776 121.223 -0.328 0.000 2.332 256 L HA 0.194 nan 4.340 nan 0.000 0.269 256 L C 1.244 178.023 176.870 -0.153 0.000 1.016 256 L CA -1.498 53.239 54.840 -0.171 0.000 0.809 256 L CB 1.788 43.786 42.059 -0.102 0.000 1.280 256 L HN 0.309 8.201 8.230 -0.398 0.099 0.447 257 I N -0.092 120.421 120.570 -0.095 0.000 2.182 257 I HA -0.449 nan 4.170 nan 0.000 0.248 257 I C 0.489 176.570 176.117 -0.060 0.000 1.073 257 I CA 2.422 63.680 61.300 -0.069 0.000 1.335 257 I CB 0.287 38.260 38.000 -0.045 0.000 1.031 257 I HN 0.268 8.429 8.210 -0.081 0.000 0.420 258 Q N -0.632 119.135 119.800 -0.054 0.000 2.901 258 Q HA 0.026 nan 4.340 nan 0.000 0.265 258 Q C -0.329 175.651 176.000 -0.032 0.000 1.263 258 Q CA -1.331 54.452 55.803 -0.032 0.000 1.088 258 Q CB -1.014 27.714 28.738 -0.017 0.000 1.339 258 Q HN -0.073 8.143 8.270 -0.057 0.020 0.546 259 G N 1.302 110.074 108.800 -0.047 0.000 3.099 259 G HA2 -0.562 nan 3.960 nan 0.000 0.331 259 G HA3 -0.562 nan 3.960 nan 0.000 0.331 259 G C -0.916 173.940 174.900 -0.073 0.000 1.216 259 G CA 0.374 45.467 45.100 -0.011 0.000 0.977 259 G HN -0.354 7.851 8.290 -0.061 0.049 0.600 260 E N 2.862 123.084 120.200 0.038 0.000 1.063 260 E HA -0.547 nan 4.350 nan 0.000 0.360 260 E C -1.197 175.409 176.600 0.009 0.000 0.586 260 E CA 0.704 57.142 56.400 0.064 0.000 1.360 260 E CB -1.048 28.665 29.700 0.022 0.000 0.352 260 E HN -0.278 8.115 8.360 0.056 0.000 0.374 261 Y N 3.793 124.111 120.300 0.029 0.000 2.504 261 Y HA 0.344 nan 4.550 nan 0.000 0.339 261 Y C -0.874 175.052 175.900 0.042 0.000 0.974 261 Y CA -1.579 56.540 58.100 0.032 0.000 1.232 261 Y CB 0.028 38.510 38.460 0.036 0.000 1.108 261 Y HN 0.252 8.780 8.280 0.413 0.000 0.509 262 M N 3.156 122.829 119.600 0.121 0.000 2.250 262 M HA 0.467 nan 4.480 nan 0.000 0.344 262 M C -1.001 175.361 176.300 0.103 0.000 1.150 262 M CA -1.308 54.049 55.300 0.094 0.000 1.147 262 M CB 0.855 33.483 32.600 0.047 0.000 1.498 262 M HN 0.702 9.024 8.290 0.053 0.000 0.461 263 I N 2.236 122.862 120.570 0.093 0.000 2.498 263 I HA 0.262 nan 4.170 nan 0.000 0.290 263 I C -2.348 173.804 176.117 0.058 0.000 1.032 263 I CA -3.399 57.953 61.300 0.087 0.000 1.073 263 I CB 2.372 40.436 38.000 0.108 0.000 1.251 263 I HN 0.100 8.361 8.210 0.084 0.000 0.426 264 P HA 0.006 nan 4.420 nan 0.000 0.260 264 P C 0.309 177.625 177.300 0.027 0.000 1.207 264 P CA 0.001 63.120 63.100 0.032 0.000 0.780 264 P CB -0.192 31.525 31.700 0.028 0.000 0.789 265 c N 5.793 124.406 118.600 0.022 0.000 2.376 265 c HA -0.440 nan 4.570 nan 0.000 0.275 265 c C 1.920 176.015 174.090 0.009 0.000 1.200 265 c CA 3.496 59.834 56.329 0.015 0.000 1.756 265 c CB -1.120 41.397 42.510 0.011 0.000 2.050 265 c HN 0.788 9.031 8.230 0.023 0.000 0.460 266 E N -0.128 120.077 120.200 0.009 0.000 2.515 266 E HA -0.139 nan 4.350 nan 0.000 0.201 266 E C 0.466 177.070 176.600 0.007 0.000 1.071 266 E CA 1.901 58.305 56.400 0.006 0.000 0.880 266 E CB -1.670 28.033 29.700 0.006 0.000 0.828 266 E HN 0.527 8.893 8.360 0.011 0.000 0.540 267 K N -2.368 118.039 120.400 0.012 0.000 2.440 267 K HA 0.141 nan 4.320 nan 0.000 0.207 267 K C 0.944 177.553 176.600 0.015 0.000 1.112 267 K CA -0.348 55.948 56.287 0.015 0.000 1.036 267 K CB 1.441 33.955 32.500 0.023 0.000 0.935 267 K HN -0.129 7.898 8.250 0.014 0.231 0.564 268 V N 2.102 122.021 119.914 0.008 0.000 2.317 268 V HA -0.482 nan 4.120 nan 0.000 0.251 268 V C 1.970 178.050 176.094 -0.023 0.000 1.065 268 V CA 4.170 66.466 62.300 -0.007 0.000 1.049 268 V CB -0.879 30.927 31.823 -0.027 0.000 0.651 268 V HN 0.071 8.142 8.190 0.007 0.124 0.450 269 S N -1.115 114.574 115.700 -0.019 0.000 2.420 269 S HA -0.287 nan 4.470 nan 0.000 0.237 269 S C 1.564 176.160 174.600 -0.006 0.000 1.023 269 S CA 3.112 61.300 58.200 -0.020 0.000 0.991 269 S CB -0.447 62.745 63.200 -0.013 0.000 0.792 269 S HN 0.478 8.772 8.310 -0.014 0.008 0.488 270 T N -4.381 110.177 114.554 0.007 0.000 3.067 270 T HA 0.008 nan 4.350 nan 0.000 0.257 270 T C 0.541 175.261 174.700 0.034 0.000 1.105 270 T CA -0.371 61.739 62.100 0.018 0.000 1.104 270 T CB 0.312 69.192 68.868 0.019 0.000 0.925 270 T HN -0.441 7.662 8.240 0.009 0.142 0.498 271 L N 4.090 125.341 121.223 0.047 0.000 2.543 271 L HA 0.017 nan 4.340 nan 0.000 0.285 271 L C -1.378 175.564 176.870 0.119 0.000 1.236 271 L CA -0.719 54.181 54.840 0.100 0.000 0.871 271 L CB -0.379 41.778 42.059 0.163 0.000 1.121 271 L HN -0.570 7.641 8.230 0.031 0.038 0.501 272 P HA 0.064 nan 4.420 nan 0.000 0.275 272 P C -1.287 176.127 177.300 0.191 0.000 1.227 272 P CA -0.571 62.594 63.100 0.109 0.000 0.781 272 P CB 0.772 32.504 31.700 0.054 0.000 0.906 273 A N 3.059 125.974 122.820 0.158 0.000 2.445 273 A HA 0.373 nan 4.320 nan 0.000 0.242 273 A C -0.889 176.794 177.584 0.164 0.000 1.075 273 A CA -0.014 52.152 52.037 0.214 0.000 0.777 273 A CB 0.759 19.842 19.000 0.138 0.000 1.013 273 A HN 0.221 8.434 8.150 0.106 0.000 0.493 274 I N 0.597 121.291 120.570 0.206 0.000 2.382 274 I HA 0.278 nan 4.170 nan 0.000 0.286 274 I C -1.093 175.098 176.117 0.124 0.000 1.002 274 I CA -1.009 60.337 61.300 0.076 0.000 1.135 274 I CB 1.347 39.313 38.000 -0.056 0.000 1.288 274 I HN 0.270 8.686 8.210 0.343 0.000 0.448 275 T N 9.323 123.912 114.554 0.058 0.000 2.749 275 T HA 0.467 nan 4.350 nan 0.000 0.287 275 T C -1.236 173.467 174.700 0.005 0.000 0.970 275 T CA -0.501 61.633 62.100 0.058 0.000 0.980 275 T CB 0.436 69.320 68.868 0.026 0.000 0.924 275 T HN 0.775 8.926 8.240 0.017 0.099 0.456 276 L N 6.060 127.299 121.223 0.027 0.000 2.289 276 L HA 0.566 nan 4.340 nan 0.000 0.285 276 L C -1.352 175.507 176.870 -0.018 0.000 1.049 276 L CA -0.761 54.033 54.840 -0.078 0.000 0.804 276 L CB 1.379 43.317 42.059 -0.203 0.000 1.195 276 L HN 0.660 8.854 8.230 0.114 0.105 0.428 277 K N 5.185 125.535 120.400 -0.084 0.000 2.292 277 K HA 0.543 nan 4.320 nan 0.000 0.270 277 K C -2.021 174.571 176.600 -0.014 0.000 1.062 277 K CA -0.626 55.640 56.287 -0.034 0.000 0.916 277 K CB 0.847 33.312 32.500 -0.058 0.000 1.166 277 K HN 0.435 8.591 8.250 -0.157 0.000 0.458 278 L N 5.590 126.882 121.223 0.115 0.000 2.409 278 L HA 0.446 nan 4.340 nan 0.000 0.272 278 L C 0.237 177.229 176.870 0.203 0.000 0.980 278 L CA -0.829 54.082 54.840 0.118 0.000 0.826 278 L CB 2.490 44.523 42.059 -0.042 0.000 1.268 278 L HN 0.743 9.108 8.230 0.225 0.000 0.407 279 G N 4.653 113.531 108.800 0.130 0.000 2.249 279 G HA2 -0.458 nan 3.960 nan 0.000 0.273 279 G HA3 -0.458 nan 3.960 nan 0.000 0.273 279 G C 0.723 175.662 174.900 0.065 0.000 1.036 279 G CA 0.520 45.687 45.100 0.112 0.000 0.824 279 G HN 1.075 9.429 8.290 0.107 0.000 0.504 280 G N -3.569 105.253 108.800 0.037 0.000 2.203 280 G HA2 -0.432 nan 3.960 nan 0.000 0.263 280 G HA3 -0.432 nan 3.960 nan 0.000 0.263 280 G C -0.897 173.988 174.900 -0.025 0.000 1.012 280 G CA 0.074 45.175 45.100 0.002 0.000 0.749 280 G HN -0.138 8.426 8.290 0.042 -0.248 0.512 281 K N -1.292 119.087 120.400 -0.035 0.000 2.395 281 K HA 0.319 nan 4.320 nan 0.000 0.247 281 K C -1.616 174.822 176.600 -0.270 0.000 0.973 281 K CA -1.826 54.358 56.287 -0.172 0.000 0.828 281 K CB 3.538 35.890 32.500 -0.246 0.000 1.272 281 K HN -0.328 7.773 8.250 0.030 0.167 0.439 282 G N -0.509 108.077 108.800 -0.356 0.000 2.335 282 G HA2 0.484 nan 3.960 nan 0.000 0.316 282 G HA3 0.484 nan 3.960 nan 0.000 0.316 282 G C -1.445 173.184 174.900 -0.452 0.000 1.129 282 G CA -0.890 44.042 45.100 -0.280 0.000 0.899 282 G HN 0.091 8.186 8.290 -0.325 0.000 0.448 283 Y N 4.195 124.451 120.300 -0.074 0.000 2.402 283 Y HA 0.081 nan 4.550 nan 0.000 0.332 283 Y C -0.703 175.312 175.900 0.191 0.000 0.960 283 Y CA -1.453 56.633 58.100 -0.024 0.000 1.228 283 Y CB 1.729 40.092 38.460 -0.162 0.000 1.120 283 Y HN 0.929 9.154 8.280 0.104 0.117 0.491 284 K N 4.810 125.420 120.400 0.350 0.000 2.295 284 K HA 0.391 nan 4.320 nan 0.000 0.270 284 K C -1.378 175.433 176.600 0.352 0.000 1.011 284 K CA 0.239 56.700 56.287 0.290 0.000 0.953 284 K CB 1.235 33.852 32.500 0.194 0.000 0.956 284 K HN 0.203 8.646 8.250 0.321 0.000 0.477 285 L N 4.736 126.145 121.223 0.310 0.000 2.518 285 L HA 0.339 nan 4.340 nan 0.000 0.262 285 L C -1.492 175.588 176.870 0.349 0.000 0.982 285 L CA -1.241 53.802 54.840 0.338 0.000 0.873 285 L CB 1.953 44.282 42.059 0.450 0.000 1.198 285 L HN -0.033 8.367 8.230 0.284 0.000 0.427 286 S N 3.503 119.299 115.700 0.161 0.000 2.614 286 S HA 0.327 nan 4.470 nan 0.000 0.265 286 S C -0.609 173.830 174.600 -0.268 0.000 1.303 286 S CA -2.491 55.739 58.200 0.050 0.000 1.000 286 S CB 0.342 63.539 63.200 -0.006 0.000 0.935 286 S HN 0.001 8.375 8.310 0.106 0.000 0.551 287 P HA -0.224 nan 4.420 nan 0.000 0.217 287 P C 1.383 178.283 177.300 -0.667 0.000 1.148 287 P CA 2.908 65.295 63.100 -1.188 0.000 0.828 287 P CB -0.022 31.387 31.700 -0.484 0.000 0.783 288 E N -2.802 117.202 120.200 -0.327 0.000 2.058 288 E HA -0.337 nan 4.350 nan 0.000 0.194 288 E C 1.881 178.389 176.600 -0.153 0.000 0.997 288 E CA 3.041 59.332 56.400 -0.182 0.000 0.801 288 E CB -0.826 28.809 29.700 -0.109 0.000 0.746 288 E HN -0.226 7.946 8.360 -0.264 0.030 0.450 289 D N -2.187 118.134 120.400 -0.131 0.000 2.178 289 D HA -0.200 nan 4.640 nan 0.000 0.202 289 D C 1.194 177.520 176.300 0.045 0.000 0.974 289 D CA 2.669 56.648 54.000 -0.035 0.000 0.841 289 D CB 0.251 41.064 40.800 0.021 0.000 0.953 289 D HN -0.550 7.648 8.370 -0.145 0.085 0.478 290 Y N -6.127 114.223 120.300 0.084 0.000 2.555 290 Y HA 0.256 nan 4.550 nan 0.000 0.259 290 Y C -1.857 174.113 175.900 0.115 0.000 1.179 290 Y CA -2.132 56.038 58.100 0.117 0.000 1.230 290 Y CB 0.030 38.659 38.460 0.281 0.000 1.146 290 Y HN -0.709 7.243 8.280 -0.342 0.123 0.526 291 T N 3.543 118.121 114.554 0.040 0.000 2.758 291 T HA 0.350 nan 4.350 nan 0.000 0.285 291 T C -1.008 173.725 174.700 0.056 0.000 0.981 291 T CA -0.354 61.792 62.100 0.077 0.000 0.965 291 T CB 0.728 69.578 68.868 -0.029 0.000 0.927 291 T HN -0.547 7.639 8.240 -0.090 0.000 0.448 292 L N 7.314 128.585 121.223 0.081 0.000 2.313 292 L HA 0.204 nan 4.340 nan 0.000 0.282 292 L C -0.810 176.082 176.870 0.037 0.000 1.092 292 L CA -0.148 54.722 54.840 0.049 0.000 0.831 292 L CB 0.110 42.201 42.059 0.054 0.000 1.159 292 L HN 0.652 8.952 8.230 0.117 0.000 0.442 293 K N 4.589 125.001 120.400 0.020 0.000 2.098 293 K HA 0.582 nan 4.320 nan 0.000 0.258 293 K C -1.403 175.205 176.600 0.013 0.000 0.973 293 K CA -0.723 55.573 56.287 0.015 0.000 0.898 293 K CB 1.281 33.784 32.500 0.005 0.000 1.057 293 K HN 0.082 8.340 8.250 0.014 0.000 0.447 294 V N 3.287 123.209 119.914 0.012 0.000 2.752 294 V HA 0.214 nan 4.120 nan 0.000 0.302 294 V C -1.872 174.226 176.094 0.007 0.000 1.133 294 V CA -0.472 61.834 62.300 0.009 0.000 0.919 294 V CB 4.059 35.889 31.823 0.011 0.000 1.026 294 V HN 0.368 8.566 8.190 0.013 0.000 0.429 295 S N 6.235 121.937 115.700 0.004 0.000 2.501 295 S HA 0.774 nan 4.470 nan 0.000 0.301 295 S C -1.350 173.251 174.600 0.001 0.000 1.096 295 S CA -0.686 57.515 58.200 0.003 0.000 1.063 295 S CB 1.676 64.876 63.200 0.001 0.000 1.042 295 S HN 0.112 8.423 8.310 0.003 0.000 0.494 296 Q N 5.088 124.889 119.800 0.001 0.000 2.483 296 Q HA 0.109 nan 4.340 nan 0.000 0.245 296 Q C -0.712 175.288 176.000 0.000 0.000 0.902 296 Q CA 0.285 56.088 55.803 0.001 0.000 0.767 296 Q CB 1.680 30.419 28.738 0.001 0.000 1.341 296 Q HN 0.667 8.829 8.270 0.002 0.110 0.453 297 A N 5.357 128.177 122.820 -0.000 0.000 2.816 297 A HA -0.325 nan 4.320 nan 0.000 0.270 297 A C -0.215 177.369 177.584 0.000 0.000 1.413 297 A CA 0.889 52.926 52.037 -0.000 0.000 0.866 297 A CB -1.356 17.644 19.000 -0.000 0.000 1.032 297 A HN 0.860 9.009 8.150 -0.001 0.000 0.642 298 G N -5.575 103.225 108.800 0.000 0.000 2.436 298 G HA2 -0.295 nan 3.960 nan 0.000 0.204 298 G HA3 -0.295 nan 3.960 nan 0.000 0.204 298 G C -0.553 174.348 174.900 0.001 0.000 1.026 298 G CA -0.363 44.737 45.100 0.001 0.000 0.658 298 G HN -0.103 8.144 8.290 0.000 0.043 0.499 299 K N 5.981 126.382 120.400 0.002 0.000 2.383 299 K HA 0.061 nan 4.320 nan 0.000 0.286 299 K C -0.833 175.769 176.600 0.004 0.000 1.051 299 K CA -0.814 55.475 56.287 0.003 0.000 0.974 299 K CB 0.246 32.748 32.500 0.003 0.000 0.968 299 K HN -0.450 7.735 8.250 0.002 0.066 0.475 300 T N 7.159 121.716 114.554 0.005 0.000 2.749 300 T HA 0.497 nan 4.350 nan 0.000 0.287 300 T C -0.738 173.967 174.700 0.009 0.000 0.970 300 T CA -0.294 61.810 62.100 0.006 0.000 0.980 300 T CB 0.039 68.910 68.868 0.005 0.000 0.924 300 T HN 0.228 8.470 8.240 0.004 0.000 0.456 301 L N 3.285 124.515 121.223 0.012 0.000 2.296 301 L HA 0.679 nan 4.340 nan 0.000 0.286 301 L C -1.039 175.844 176.870 0.023 0.000 1.023 301 L CA -1.609 53.241 54.840 0.017 0.000 0.812 301 L CB 1.362 43.430 42.059 0.016 0.000 1.223 301 L HN 1.002 9.139 8.230 0.011 0.099 0.421 302 c N 2.546 121.164 118.600 0.030 0.000 2.322 302 c HA 0.819 nan 4.570 nan 0.000 0.324 302 c C -0.499 173.626 174.090 0.060 0.000 1.284 302 c CA -1.566 54.787 56.329 0.039 0.000 1.606 302 c CB -0.596 41.934 42.510 0.033 0.000 2.251 302 c HN 0.353 8.600 8.230 0.029 0.000 0.502 303 L N -0.196 121.072 121.223 0.075 0.000 2.309 303 L HA 0.869 nan 4.340 nan 0.000 0.261 303 L C -1.483 175.470 176.870 0.140 0.000 1.021 303 L CA -2.595 52.308 54.840 0.104 0.000 0.823 303 L CB 2.273 44.387 42.059 0.091 0.000 1.366 303 L HN 0.972 9.242 8.230 0.067 0.000 0.423 304 S N -0.663 115.146 115.700 0.181 0.000 2.580 304 S HA -0.016 nan 4.470 nan 0.000 0.266 304 S C 0.853 175.581 174.600 0.213 0.000 1.354 304 S CA 0.865 59.203 58.200 0.229 0.000 1.008 304 S CB 0.784 64.106 63.200 0.202 0.000 0.898 304 S HN 0.334 8.758 8.310 0.191 0.000 0.555 305 G N 0.926 109.899 108.800 0.288 0.000 3.159 305 G HA2 0.367 nan 3.960 nan 0.000 0.232 305 G HA3 0.367 nan 3.960 nan 0.000 0.232 305 G C -1.401 173.517 174.900 0.031 0.000 1.116 305 G CA -0.342 44.852 45.100 0.157 0.000 0.767 305 G HN -0.117 8.438 8.290 0.441 0.000 0.547 306 F N 0.016 119.966 119.950 -0.001 0.000 2.422 306 F HA 0.465 nan 4.527 nan 0.000 0.333 306 F C -1.512 174.235 175.800 -0.088 0.000 1.095 306 F CA -0.182 57.784 58.000 -0.057 0.000 1.038 306 F CB 2.255 41.185 39.000 -0.117 0.000 1.156 306 F HN -0.880 7.589 8.300 0.382 0.060 0.483 307 M N 3.948 123.577 119.600 0.050 0.000 2.395 307 M HA 0.365 nan 4.480 nan 0.000 0.307 307 M C -1.962 174.292 176.300 -0.078 0.000 1.091 307 M CA -2.188 53.104 55.300 -0.014 0.000 0.919 307 M CB 4.549 37.133 32.600 -0.027 0.000 1.662 307 M HN 0.683 8.885 8.290 0.021 0.100 0.440 308 G N 3.906 112.659 108.800 -0.079 0.000 2.571 308 G HA2 0.259 nan 3.960 nan 0.000 0.327 308 G HA3 0.259 nan 3.960 nan 0.000 0.327 308 G C -1.695 173.148 174.900 -0.095 0.000 1.008 308 G CA -0.455 44.574 45.100 -0.117 0.000 1.136 308 G HN 0.185 8.454 8.290 -0.034 0.000 0.444 309 M N 5.100 124.614 119.600 -0.143 0.000 2.327 309 M HA 0.198 nan 4.480 nan 0.000 0.298 309 M C -1.867 174.345 176.300 -0.147 0.000 1.065 309 M CA -1.007 54.224 55.300 -0.114 0.000 0.916 309 M CB 3.920 36.461 32.600 -0.099 0.000 1.630 309 M HN -0.471 7.694 8.290 -0.208 0.000 0.442 310 D N 6.770 127.107 120.400 -0.105 0.000 2.396 310 D HA 0.145 nan 4.640 nan 0.000 0.225 310 D C -0.823 175.428 176.300 -0.081 0.000 1.121 310 D CA -0.403 53.535 54.000 -0.104 0.000 0.853 310 D CB 0.272 41.027 40.800 -0.075 0.000 1.043 310 D HN 0.197 8.521 8.370 -0.077 0.000 0.500 311 I N 6.827 127.340 120.570 -0.096 0.000 2.379 311 I HA 0.090 nan 4.170 nan 0.000 0.290 311 I C -1.312 174.779 176.117 -0.043 0.000 1.063 311 I CA -2.309 58.950 61.300 -0.069 0.000 1.351 311 I CB 0.181 38.128 38.000 -0.088 0.000 1.410 311 I HN -0.173 7.960 8.210 -0.128 0.000 0.505 312 P HA 0.236 nan 4.420 nan 0.000 0.268 312 P C -2.114 175.187 177.300 0.001 0.000 1.204 312 P CA -1.594 61.500 63.100 -0.010 0.000 0.768 312 P CB -0.340 31.359 31.700 -0.002 0.000 0.842 313 P HA 0.053 nan 4.420 nan 0.000 0.272 313 P C -1.111 176.200 177.300 0.019 0.000 1.254 313 P CA -0.460 62.647 63.100 0.011 0.000 0.795 313 P CB -1.012 30.693 31.700 0.007 0.000 1.022 314 P HA 0.094 nan 4.420 nan 0.000 0.245 314 P C -0.572 176.750 177.300 0.036 0.000 1.206 314 P CA 0.826 63.940 63.100 0.024 0.000 0.781 314 P CB 0.784 32.495 31.700 0.019 0.000 0.994 315 S N -1.552 114.181 115.700 0.055 0.000 2.436 315 S HA -0.101 nan 4.470 nan 0.000 0.228 315 S C 0.900 175.532 174.600 0.054 0.000 1.014 315 S CA 0.287 58.542 58.200 0.092 0.000 0.950 315 S CB 0.341 63.646 63.200 0.174 0.000 0.784 315 S HN 0.028 8.313 8.310 0.053 0.057 0.504 316 G N 1.818 110.633 108.800 0.024 0.000 2.477 316 G HA2 0.285 nan 3.960 nan 0.000 0.304 316 G HA3 0.285 nan 3.960 nan 0.000 0.304 316 G C -2.517 172.383 174.900 0.000 0.000 1.175 316 G CA -2.809 42.288 45.100 -0.006 0.000 0.907 316 G HN -0.857 7.431 8.290 0.027 0.019 0.509 317 P HA 0.102 nan 4.420 nan 0.000 0.288 317 P C -2.031 175.261 177.300 -0.014 0.000 1.267 317 P CA -0.422 62.658 63.100 -0.035 0.000 0.815 317 P CB 1.454 33.130 31.700 -0.040 0.000 0.989 318 L N 0.021 121.215 121.223 -0.049 0.000 2.350 318 L HA 0.584 nan 4.340 nan 0.000 0.260 318 L C -0.807 176.048 176.870 -0.026 0.000 1.015 318 L CA -1.211 53.631 54.840 0.004 0.000 0.821 318 L CB 3.906 45.936 42.059 -0.049 0.000 1.370 318 L HN -0.087 8.083 8.230 -0.100 0.000 0.416 319 W N -0.808 120.432 121.300 -0.100 0.000 2.496 319 W HA 0.312 nan 4.660 nan 0.000 0.327 319 W C -0.987 175.467 176.519 -0.109 0.000 1.086 319 W CA -0.827 56.459 57.345 -0.098 0.000 1.222 319 W CB 2.316 31.712 29.460 -0.106 0.000 1.304 319 W HN 0.178 8.541 8.180 0.307 0.000 0.547 320 I N 2.470 123.081 120.570 0.069 0.000 2.362 320 I HA 0.303 nan 4.170 nan 0.000 0.289 320 I C -1.126 175.006 176.117 0.025 0.000 0.994 320 I CA -0.852 60.455 61.300 0.012 0.000 1.158 320 I CB 1.228 39.194 38.000 -0.055 0.000 1.315 320 I HN 0.524 8.628 8.210 0.026 0.122 0.451 321 L N 8.486 129.730 121.223 0.034 0.000 2.315 321 L HA 0.420 nan 4.340 nan 0.000 0.278 321 L C -0.464 176.458 176.870 0.087 0.000 1.088 321 L CA -1.385 53.471 54.840 0.026 0.000 0.899 321 L CB -1.516 40.520 42.059 -0.037 0.000 1.277 321 L HN 0.274 8.536 8.230 0.054 0.000 0.431 322 G N 2.188 111.004 108.800 0.027 0.000 2.516 322 G HA2 0.070 nan 3.960 nan 0.000 0.276 322 G HA3 0.070 nan 3.960 nan 0.000 0.276 322 G C -0.018 174.906 174.900 0.040 0.000 1.390 322 G CA -0.617 44.492 45.100 0.016 0.000 1.050 322 G HN 0.192 8.467 8.290 -0.025 0.000 0.519 323 D N -1.763 118.632 120.400 -0.007 0.000 2.354 323 D HA -0.322 nan 4.640 nan 0.000 0.216 323 D C 2.710 179.002 176.300 -0.013 0.000 0.970 323 D CA 2.509 56.495 54.000 -0.023 0.000 0.905 323 D CB -0.409 40.359 40.800 -0.053 0.000 0.903 323 D HN 0.206 8.457 8.370 -0.027 0.103 0.508 324 V N 0.302 120.219 119.914 0.005 0.000 2.392 324 V HA -0.347 nan 4.120 nan 0.000 0.249 324 V C 0.581 176.722 176.094 0.077 0.000 1.059 324 V CA 3.600 65.912 62.300 0.020 0.000 1.051 324 V CB -0.766 31.047 31.823 -0.016 0.000 0.658 324 V HN -0.677 7.455 8.190 -0.007 0.054 0.455 325 F N -2.226 117.702 119.950 -0.037 0.000 2.243 325 F HA -0.042 nan 4.527 nan 0.000 0.287 325 F C 1.435 177.262 175.800 0.044 0.000 1.067 325 F CA 1.612 59.619 58.000 0.012 0.000 1.304 325 F CB 2.071 41.049 39.000 -0.037 0.000 1.087 325 F HN -0.764 7.640 8.300 0.194 0.012 0.513 326 I N -0.910 119.606 120.570 -0.090 0.000 2.163 326 I HA -0.522 nan 4.170 nan 0.000 0.243 326 I C 2.256 178.272 176.117 -0.168 0.000 1.085 326 I CA 3.678 64.890 61.300 -0.146 0.000 1.347 326 I CB -0.351 37.655 38.000 0.010 0.000 1.044 326 I HN -0.216 8.092 8.210 0.163 0.000 0.408 327 G N -3.625 105.092 108.800 -0.138 0.000 2.807 327 G HA2 -0.245 nan 3.960 nan 0.000 0.207 327 G HA3 -0.245 nan 3.960 nan 0.000 0.207 327 G C -0.734 174.038 174.900 -0.213 0.000 1.151 327 G CA 0.978 45.988 45.100 -0.149 0.000 0.800 327 G HN 0.303 8.388 8.290 -0.099 0.146 0.523 328 R N -1.722 118.590 120.500 -0.313 0.000 2.435 328 R HA 0.154 nan 4.340 nan 0.000 0.221 328 R C -1.538 174.407 176.300 -0.592 0.000 0.885 328 R CA 0.243 56.065 56.100 -0.464 0.000 1.018 328 R CB 2.142 32.093 30.300 -0.582 0.000 1.259 328 R HN -0.494 7.471 8.270 -0.343 0.100 0.597 329 Y N -1.935 118.243 120.300 -0.204 0.000 2.335 329 Y HA 0.296 nan 4.550 nan 0.000 0.338 329 Y C -1.257 174.663 175.900 0.035 0.000 0.977 329 Y CA -2.261 55.779 58.100 -0.099 0.000 1.114 329 Y CB 1.316 39.587 38.460 -0.316 0.000 1.182 329 Y HN -0.762 7.306 8.280 -0.353 0.000 0.463 330 Y N 7.123 127.517 120.300 0.155 0.000 2.802 330 Y HA -0.194 nan 4.550 nan 0.000 0.351 330 Y C -1.113 174.757 175.900 -0.050 0.000 1.237 330 Y CA 0.751 58.898 58.100 0.077 0.000 1.599 330 Y CB -0.519 37.985 38.460 0.073 0.000 1.214 330 Y HN 0.056 8.607 8.280 0.451 0.000 0.520 331 T N 9.668 124.070 114.554 -0.255 0.000 2.744 331 T HA 0.202 nan 4.350 nan 0.000 0.291 331 T C -1.741 172.518 174.700 -0.735 0.000 0.957 331 T CA -0.161 61.636 62.100 -0.506 0.000 1.002 331 T CB 0.328 69.048 68.868 -0.247 0.000 0.919 331 T HN -0.210 7.994 8.240 -0.059 0.000 0.468 332 V N 6.685 125.999 119.914 -1.000 0.000 2.513 332 V HA 0.785 nan 4.120 nan 0.000 0.299 332 V C -1.580 173.891 176.094 -1.038 0.000 1.035 332 V CA -1.278 60.517 62.300 -0.841 0.000 0.889 332 V CB 2.587 34.003 31.823 -0.678 0.000 0.988 332 V HN 0.187 7.705 8.190 -1.120 0.000 0.440 333 F N 5.454 124.840 119.950 -0.940 0.000 2.460 333 F HA 0.469 nan 4.527 nan 0.000 0.341 333 F C -2.097 173.085 175.800 -1.030 0.000 1.130 333 F CA -1.384 55.810 58.000 -1.343 0.000 0.962 333 F CB 2.783 40.387 39.000 -2.327 0.000 1.171 333 F HN 0.765 8.664 8.300 -0.668 0.000 0.436 334 D N 3.950 124.145 120.400 -0.341 0.000 2.441 334 D HA 0.403 nan 4.640 nan 0.000 0.231 334 D C 0.301 176.748 176.300 0.246 0.000 1.073 334 D CA -1.726 52.248 54.000 -0.044 0.000 0.850 334 D CB 1.816 42.602 40.800 -0.024 0.000 1.062 334 D HN 0.409 8.613 8.370 -0.276 0.000 0.524 335 R N 5.439 126.136 120.500 0.327 0.000 2.275 335 R HA -0.054 nan 4.340 nan 0.000 0.199 335 R C 0.712 177.162 176.300 0.250 0.000 0.989 335 R CA 0.845 57.187 56.100 0.403 0.000 1.016 335 R CB -0.025 30.546 30.300 0.452 0.000 0.918 335 R HN 0.176 8.597 8.270 0.252 0.000 0.473 336 D N -1.445 119.066 120.400 0.184 0.000 2.249 336 D HA -0.024 nan 4.640 nan 0.000 0.205 336 D C 0.655 177.003 176.300 0.081 0.000 0.962 336 D CA 1.971 56.039 54.000 0.114 0.000 0.860 336 D CB 0.349 41.196 40.800 0.078 0.000 0.955 336 D HN -0.404 8.108 8.370 0.180 -0.034 0.505 337 N N -2.345 116.402 118.700 0.080 0.000 2.307 337 N HA 0.149 nan 4.740 nan 0.000 0.248 337 N C -1.801 173.766 175.510 0.096 0.000 1.322 337 N CA -0.494 52.583 53.050 0.044 0.000 0.861 337 N CB 1.530 39.991 38.487 -0.043 0.000 1.303 337 N HN -0.153 8.469 8.380 0.111 -0.176 0.498 338 N N -1.139 117.675 118.700 0.191 0.000 2.724 338 N HA -0.444 nan 4.740 nan 0.000 0.293 338 N C -1.706 173.965 175.510 0.268 0.000 1.090 338 N CA 1.530 54.757 53.050 0.294 0.000 0.793 338 N CB -1.077 37.536 38.487 0.210 0.000 0.958 338 N HN 0.270 8.604 8.380 0.201 0.167 0.575 339 R N -5.828 114.862 120.500 0.316 0.000 2.664 339 R HA 0.780 nan 4.340 nan 0.000 0.266 339 R C -2.422 173.961 176.300 0.138 0.000 1.046 339 R CA -1.063 55.173 56.100 0.226 0.000 0.885 339 R CB 3.623 34.013 30.300 0.150 0.000 1.254 339 R HN -0.209 8.286 8.270 0.375 0.000 0.465 340 V N -0.669 119.239 119.914 -0.010 0.000 2.667 340 V HA 0.783 nan 4.120 nan 0.000 0.308 340 V C -1.368 174.357 176.094 -0.614 0.000 1.048 340 V CA -2.241 59.779 62.300 -0.466 0.000 0.928 340 V CB 2.746 34.244 31.823 -0.541 0.000 1.004 340 V HN 0.712 8.938 8.190 0.061 0.000 0.444 341 G N 1.262 109.410 108.800 -1.086 0.000 2.642 341 G HA2 0.912 nan 3.960 nan 0.000 0.293 341 G HA3 0.912 nan 3.960 nan 0.000 0.293 341 G C -2.755 171.315 174.900 -1.383 0.000 1.341 341 G CA -1.173 43.195 45.100 -1.220 0.000 0.916 341 G HN 0.033 7.600 8.290 -1.205 0.000 0.474 342 F N -1.970 117.716 119.950 -0.439 0.000 2.599 342 F HA 0.767 nan 4.527 nan 0.000 0.311 342 F C -2.116 173.620 175.800 -0.105 0.000 1.076 342 F CA -1.433 56.399 58.000 -0.281 0.000 0.937 342 F CB 5.035 43.834 39.000 -0.337 0.000 1.282 342 F HN 0.083 8.154 8.300 -0.382 0.000 0.460 343 A N -0.778 122.202 122.820 0.266 0.000 2.572 343 A HA 0.489 nan 4.320 nan 0.000 0.295 343 A C -2.426 175.457 177.584 0.499 0.000 1.072 343 A CA -1.397 50.833 52.037 0.322 0.000 0.691 343 A CB 3.391 22.503 19.000 0.187 0.000 1.291 343 A HN 0.093 8.445 8.150 0.337 0.000 0.404 344 E N 0.735 121.205 120.200 0.451 0.000 2.299 344 E HA 0.038 nan 4.350 nan 0.000 0.272 344 E C -1.100 175.697 176.600 0.328 0.000 1.043 344 E CA -0.872 55.766 56.400 0.397 0.000 0.895 344 E CB 1.187 31.055 29.700 0.280 0.000 1.011 344 E HN 0.415 9.011 8.360 0.393 0.000 0.432 345 A N 5.602 128.573 122.820 0.252 0.000 2.425 345 A HA 0.246 nan 4.320 nan 0.000 0.249 345 A C -1.490 176.232 177.584 0.229 0.000 1.084 345 A CA -0.438 51.772 52.037 0.288 0.000 0.781 345 A CB 0.865 20.003 19.000 0.229 0.000 1.019 345 A HN -0.186 8.054 8.150 0.151 0.000 0.490 346 A N 0.000 122.981 122.820 0.269 0.000 2.254 346 A HA 0.000 nan 4.320 nan 0.000 0.244 346 A CA 0.000 52.134 52.037 0.161 0.000 0.836 346 A CB 0.000 19.038 19.000 0.064 0.000 0.831 346 A HN 0.000 8.253 8.150 0.343 0.103 0.486