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_B 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 0.000 174.902 174.900 0.004 0.000 0.946 106 G CA 0.000 45.101 45.100 0.001 0.000 0.502 107 G N -0.194 108.607 108.800 0.002 0.000 4.103 107 G HA2 0.519 nan 3.960 nan 0.000 0.123 107 G HA3 0.519 nan 3.960 nan 0.000 0.123 107 G C -0.743 174.158 174.900 0.002 0.000 1.189 107 G CA 0.785 45.889 45.100 0.006 0.000 1.111 107 G HN 1.228 9.517 8.290 -0.002 0.000 0.399 108 V N 0.357 120.268 119.914 -0.005 0.000 3.159 108 V HA 0.350 nan 4.120 nan 0.000 0.308 108 V C -1.497 174.585 176.094 -0.021 0.000 1.190 108 V CA -0.633 61.660 62.300 -0.012 0.000 1.037 108 V CB 2.857 34.672 31.823 -0.013 0.000 1.060 108 V HN -0.296 7.891 8.190 -0.006 0.000 0.437 109 K N 1.912 122.296 120.400 -0.026 0.000 2.656 109 K HA 0.291 nan 4.320 nan 0.000 0.241 109 K C -1.608 174.970 176.600 -0.036 0.000 0.967 109 K CA -0.335 55.934 56.287 -0.031 0.000 0.946 109 K CB 1.408 33.893 32.500 -0.024 0.000 1.164 109 K HN 0.186 8.420 8.250 -0.026 0.000 0.459 110 V N 5.074 124.962 119.914 -0.044 0.000 2.397 110 V HA -0.009 nan 4.120 nan 0.000 0.262 110 V C -0.187 175.887 176.094 -0.034 0.000 1.047 110 V CA -0.393 61.880 62.300 -0.046 0.000 1.003 110 V CB -0.673 31.120 31.823 -0.051 0.000 1.037 110 V HN 0.416 8.578 8.190 -0.047 0.000 0.480 111 E N 8.554 128.739 120.200 -0.025 0.000 2.345 111 E HA 0.110 nan 4.350 nan 0.000 0.259 111 E C -0.607 175.993 176.600 0.000 0.000 1.117 111 E CA -0.251 56.142 56.400 -0.012 0.000 0.913 111 E CB 1.010 30.704 29.700 -0.009 0.000 1.057 111 E HN 0.012 8.618 8.360 -0.029 -0.264 0.432 112 R N -2.847 117.663 120.500 0.016 0.000 3.516 112 R HA -0.289 nan 4.340 nan 0.000 0.271 112 R C -1.000 175.330 176.300 0.049 0.000 1.098 112 R CA 0.640 56.760 56.100 0.032 0.000 0.732 112 R CB -1.690 28.623 30.300 0.021 0.000 1.152 112 R HN 0.268 8.547 8.270 0.015 0.000 0.455 113 Q N -0.828 119.008 119.800 0.060 0.000 2.279 113 Q HA 0.068 nan 4.340 nan 0.000 0.256 113 Q C -0.561 175.567 176.000 0.212 0.000 0.937 113 Q CA -0.419 55.439 55.803 0.092 0.000 0.933 113 Q CB 0.815 29.578 28.738 0.042 0.000 1.189 113 Q HN -0.173 8.107 8.270 0.044 0.016 0.417 114 V N 6.283 126.306 119.914 0.181 0.000 2.607 114 V HA 0.178 nan 4.120 nan 0.000 0.289 114 V C -0.804 175.463 176.094 0.289 0.000 1.053 114 V CA 0.310 62.722 62.300 0.186 0.000 0.996 114 V CB 0.317 32.181 31.823 0.068 0.000 0.995 114 V HN 0.448 8.710 8.190 0.119 0.000 0.476 115 F N 3.995 123.949 119.950 0.008 0.000 3.016 115 F HA 0.383 nan 4.527 nan 0.000 0.324 115 F C -1.105 174.701 175.800 0.012 0.000 1.196 115 F CA -1.801 56.206 58.000 0.011 0.000 0.929 115 F CB 1.492 40.500 39.000 0.012 0.000 1.440 115 F HN -0.070 8.128 8.300 -0.170 0.000 0.505 116 G N -0.644 108.116 108.800 -0.066 0.000 2.513 116 G HA2 0.175 nan 3.960 nan 0.000 0.317 116 G HA3 0.175 nan 3.960 nan 0.000 0.317 116 G C -0.726 174.121 174.900 -0.089 0.000 1.277 116 G CA -0.380 44.626 45.100 -0.157 0.000 0.955 116 G HN 0.072 8.518 8.290 0.260 0.000 0.484 117 E N 2.584 122.686 120.200 -0.164 0.000 2.081 117 E HA 0.040 nan 4.350 nan 0.000 0.276 117 E C -0.875 175.717 176.600 -0.014 0.000 0.950 117 E CA -0.874 55.499 56.400 -0.044 0.000 0.776 117 E CB 1.050 30.701 29.700 -0.081 0.000 1.094 117 E HN 0.301 8.525 8.360 -0.227 0.000 0.402 118 A N 3.796 126.633 122.820 0.029 0.000 2.309 118 A HA 0.271 nan 4.320 nan 0.000 0.290 118 A C 0.455 178.054 177.584 0.024 0.000 1.206 118 A CA 0.031 52.084 52.037 0.026 0.000 0.850 118 A CB 0.438 19.465 19.000 0.045 0.000 1.118 118 A HN 0.379 8.563 8.150 0.058 0.000 0.523 119 T N -0.585 113.977 114.554 0.014 0.000 3.065 119 T HA -0.029 nan 4.350 nan 0.000 0.252 119 T C 0.297 175.007 174.700 0.017 0.000 1.099 119 T CA 0.428 62.535 62.100 0.013 0.000 1.063 119 T CB 0.324 69.195 68.868 0.004 0.000 0.948 119 T HN 0.384 8.629 8.240 0.008 0.000 0.506 120 K N 0.468 120.881 120.400 0.022 0.000 2.619 120 K HA 0.246 nan 4.320 nan 0.000 0.251 120 K C -2.072 174.550 176.600 0.037 0.000 0.987 120 K CA -0.508 55.794 56.287 0.026 0.000 0.844 120 K CB 1.816 34.329 32.500 0.022 0.000 1.237 120 K HN -0.030 8.188 8.250 0.022 0.046 0.447 121 Q N 2.978 122.804 119.800 0.044 0.000 2.544 121 Q HA 0.643 nan 4.340 nan 0.000 0.291 121 Q C -2.425 173.618 176.000 0.073 0.000 1.068 121 Q CA -2.082 53.758 55.803 0.062 0.000 0.785 121 Q CB 0.757 29.534 28.738 0.064 0.000 1.481 121 Q HN 0.203 8.495 8.270 0.037 0.000 0.430 122 P HA -0.051 nan 4.420 nan 0.000 0.269 122 P C -1.207 176.123 177.300 0.050 0.000 1.217 122 P CA -0.025 63.174 63.100 0.165 0.000 0.783 122 P CB 0.370 32.249 31.700 0.298 0.000 0.898 123 G N -0.421 108.316 108.800 -0.106 0.000 2.621 123 G HA2 0.023 nan 3.960 nan 0.000 0.271 123 G HA3 0.023 nan 3.960 nan 0.000 0.271 123 G C 0.821 175.618 174.900 -0.171 0.000 1.236 123 G CA -0.621 44.347 45.100 -0.219 0.000 0.958 123 G HN 0.091 8.289 8.290 -0.154 0.000 0.512 124 I N -0.979 119.502 120.570 -0.148 0.000 2.756 124 I HA -0.179 nan 4.170 nan 0.000 0.262 124 I C 1.033 177.099 176.117 -0.085 0.000 1.225 124 I CA 1.853 63.105 61.300 -0.080 0.000 1.472 124 I CB -0.633 37.325 38.000 -0.070 0.000 1.094 124 I HN 0.295 8.411 8.210 -0.156 0.000 0.454 125 T N -4.761 109.654 114.554 -0.231 0.000 3.055 125 T HA -0.020 nan 4.350 nan 0.000 0.265 125 T C 0.354 175.118 174.700 0.106 0.000 1.111 125 T CA 1.701 63.691 62.100 -0.184 0.000 1.118 125 T CB -0.374 68.249 68.868 -0.408 0.000 0.909 125 T HN -0.007 7.960 8.240 -0.373 0.049 0.501 126 F N -0.259 119.716 119.950 0.041 0.000 2.557 126 F HA 0.250 nan 4.527 nan 0.000 0.278 126 F C 0.027 175.870 175.800 0.072 0.000 1.051 126 F CA -1.228 56.800 58.000 0.048 0.000 1.357 126 F CB 2.050 41.073 39.000 0.039 0.000 1.104 126 F HN -0.658 7.395 8.300 -0.119 0.175 0.654 127 I N -1.297 119.425 120.570 0.253 0.000 2.418 127 I HA 0.102 nan 4.170 nan 0.000 0.287 127 I C -1.161 175.055 176.117 0.164 0.000 1.008 127 I CA -1.069 60.367 61.300 0.226 0.000 1.104 127 I CB 1.478 39.598 38.000 0.200 0.000 1.264 127 I HN 0.060 8.383 8.210 0.189 0.000 0.438 128 A N 6.991 129.927 122.820 0.194 0.000 2.425 128 A HA -0.023 nan 4.320 nan 0.000 0.242 128 A C 0.634 178.169 177.584 -0.082 0.000 1.077 128 A CA -0.116 51.939 52.037 0.031 0.000 0.781 128 A CB 0.743 19.730 19.000 -0.022 0.000 1.020 128 A HN 0.358 8.707 8.150 0.332 0.000 0.494 129 A N 0.671 123.425 122.820 -0.110 0.000 1.986 129 A HA -0.301 nan 4.320 nan 0.000 0.220 129 A C 1.208 178.677 177.584 -0.192 0.000 1.171 129 A CA 2.643 54.611 52.037 -0.114 0.000 0.640 129 A CB -0.543 18.401 19.000 -0.093 0.000 0.811 129 A HN 0.639 8.736 8.150 -0.088 0.000 0.451 130 K N -1.954 118.214 120.400 -0.387 0.000 2.097 130 K HA -0.094 nan 4.320 nan 0.000 0.205 130 K C -0.377 175.901 176.600 -0.537 0.000 1.050 130 K CA 1.098 57.049 56.287 -0.559 0.000 0.938 130 K CB 0.072 32.056 32.500 -0.860 0.000 0.718 130 K HN -0.170 7.800 8.250 -0.410 0.034 0.442 131 F N -0.724 119.243 119.950 0.028 0.000 2.410 131 F HA 0.143 nan 4.527 nan 0.000 0.349 131 F C 0.462 176.282 175.800 0.033 0.000 1.117 131 F CA -0.917 57.102 58.000 0.032 0.000 1.104 131 F CB 0.700 39.722 39.000 0.037 0.000 1.122 131 F HN -0.557 7.360 8.300 -0.638 0.000 0.483 132 D N 2.035 122.546 120.400 0.185 0.000 2.240 132 D HA -0.011 nan 4.640 nan 0.000 0.206 132 D C 0.840 177.217 176.300 0.129 0.000 0.963 132 D CA 0.852 54.924 54.000 0.120 0.000 0.863 132 D CB 0.754 41.605 40.800 0.085 0.000 0.973 132 D HN 0.552 9.045 8.370 0.204 0.000 0.501 133 G N -1.356 107.530 108.800 0.143 0.000 2.606 133 G HA2 0.095 nan 3.960 nan 0.000 0.300 133 G HA3 0.095 nan 3.960 nan 0.000 0.300 133 G C -1.920 173.034 174.900 0.090 0.000 1.360 133 G CA -0.227 44.941 45.100 0.113 0.000 0.783 133 G HN -0.554 7.837 8.290 0.169 0.000 0.484 134 I N 0.566 121.177 120.570 0.068 0.000 2.493 134 I HA 0.225 nan 4.170 nan 0.000 0.298 134 I C -0.592 175.548 176.117 0.037 0.000 0.998 134 I CA -0.711 60.610 61.300 0.035 0.000 1.137 134 I CB 2.377 40.395 38.000 0.030 0.000 1.310 134 I HN 0.031 8.288 8.210 0.078 0.000 0.445 135 L N 8.908 130.141 121.223 0.017 0.000 2.417 135 L HA 0.296 nan 4.340 nan 0.000 0.259 135 L C -0.646 176.226 176.870 0.003 0.000 1.023 135 L CA -0.454 54.394 54.840 0.014 0.000 0.901 135 L CB 0.854 42.913 42.059 0.000 0.000 1.227 135 L HN 0.110 8.341 8.230 0.001 0.000 0.454 136 G N 2.126 110.937 108.800 0.018 0.000 2.441 136 G HA2 0.150 nan 3.960 nan 0.000 0.243 136 G HA3 0.150 nan 3.960 nan 0.000 0.243 136 G C -0.576 174.334 174.900 0.017 0.000 1.281 136 G CA -0.496 44.617 45.100 0.021 0.000 0.854 136 G HN -0.074 8.234 8.290 0.030 0.000 0.560 137 M N 0.966 120.585 119.600 0.032 0.000 2.603 137 M HA 0.225 nan 4.480 nan 0.000 0.380 137 M C -0.877 175.578 176.300 0.259 0.000 1.158 137 M CA -0.859 54.471 55.300 0.051 0.000 0.921 137 M CB 0.634 33.148 32.600 -0.143 0.000 1.417 137 M HN 0.129 8.446 8.290 0.046 0.000 0.523 138 A N -0.329 122.594 122.820 0.172 0.000 2.240 138 A HA 0.483 nan 4.320 nan 0.000 0.292 138 A C -0.720 176.838 177.584 -0.042 0.000 1.121 138 A CA -0.658 51.440 52.037 0.102 0.000 0.851 138 A CB 0.829 19.881 19.000 0.086 0.000 1.167 138 A HN -0.512 7.703 8.150 0.107 0.000 0.503 139 Y N -1.754 118.399 120.300 -0.245 0.000 2.426 139 Y HA -0.113 nan 4.550 nan 0.000 0.344 139 Y C -0.067 175.760 175.900 -0.121 0.000 1.256 139 Y CA -0.237 57.747 58.100 -0.194 0.000 1.451 139 Y CB -1.085 37.208 38.460 -0.279 0.000 1.342 139 Y HN -0.379 8.007 8.280 0.177 0.000 0.600 140 P HA -0.239 nan 4.420 nan 0.000 0.219 140 P C 1.238 178.536 177.300 -0.004 0.000 1.146 140 P CA 2.725 65.843 63.100 0.030 0.000 0.808 140 P CB 0.018 31.740 31.700 0.038 0.000 0.779 141 R N -1.658 118.832 120.500 -0.016 0.000 2.170 141 R HA -0.220 nan 4.340 nan 0.000 0.242 141 R C 0.935 177.178 176.300 -0.096 0.000 1.145 141 R CA 2.591 58.655 56.100 -0.061 0.000 0.984 141 R CB -0.097 30.148 30.300 -0.093 0.000 0.869 141 R HN 0.296 8.545 8.270 0.018 0.031 0.455 142 I N -8.689 111.801 120.570 -0.134 0.000 3.904 142 I HA 0.225 nan 4.170 nan 0.000 0.333 142 I C -0.878 175.182 176.117 -0.096 0.000 1.361 142 I CA -1.193 60.002 61.300 -0.175 0.000 1.116 142 I CB -0.307 37.459 38.000 -0.391 0.000 1.028 142 I HN -0.674 7.433 8.210 -0.118 0.032 0.398 143 S N 2.486 118.154 115.700 -0.054 0.000 2.505 143 S HA 0.010 nan 4.470 nan 0.000 0.276 143 S C 0.022 174.612 174.600 -0.016 0.000 1.274 143 S CA -0.470 57.716 58.200 -0.022 0.000 1.053 143 S CB 0.813 64.011 63.200 -0.004 0.000 0.919 143 S HN -0.280 7.805 8.310 -0.050 0.194 0.490 144 V N 7.263 127.172 119.914 -0.007 0.000 2.617 144 V HA -0.198 nan 4.120 nan 0.000 0.304 144 V C 0.676 176.769 176.094 -0.003 0.000 1.040 144 V CA 1.072 63.370 62.300 -0.004 0.000 1.149 144 V CB -0.481 31.345 31.823 0.003 0.000 0.914 144 V HN 0.703 8.892 8.190 -0.002 0.000 0.487 145 N N 5.980 124.676 118.700 -0.006 0.000 2.727 145 N HA -0.526 nan 4.740 nan 0.000 0.249 145 N C -0.630 174.877 175.510 -0.005 0.000 1.048 145 N CA 0.761 53.807 53.050 -0.006 0.000 0.714 145 N CB -0.695 37.787 38.487 -0.008 0.000 0.959 145 N HN 0.634 9.009 8.380 -0.008 0.000 0.544 146 N N -7.922 110.775 118.700 -0.005 0.000 2.650 146 N HA -0.450 nan 4.740 nan 0.000 0.249 146 N C -0.719 174.794 175.510 0.005 0.000 1.155 146 N CA 1.103 54.152 53.050 -0.002 0.000 0.747 146 N CB -1.105 37.380 38.487 -0.003 0.000 1.132 146 N HN -0.431 7.928 8.380 -0.008 0.016 0.564 147 V N 0.292 120.211 119.914 0.008 0.000 2.421 147 V HA -0.117 nan 4.120 nan 0.000 0.271 147 V C 0.329 176.438 176.094 0.026 0.000 1.031 147 V CA 0.034 62.345 62.300 0.018 0.000 1.032 147 V CB -0.661 31.175 31.823 0.022 0.000 1.009 147 V HN -0.673 7.466 8.190 0.005 0.054 0.477 148 L N 10.872 132.112 121.223 0.027 0.000 2.700 148 L HA -0.029 nan 4.340 nan 0.000 0.272 148 L C -2.040 174.856 176.870 0.043 0.000 1.176 148 L CA -1.746 53.112 54.840 0.031 0.000 0.961 148 L CB -0.480 41.595 42.059 0.026 0.000 1.249 148 L HN 0.067 8.311 8.230 0.023 0.000 0.487 149 P HA -0.071 nan 4.420 nan 0.000 0.269 149 P C 0.229 177.568 177.300 0.066 0.000 1.211 149 P CA -0.211 62.925 63.100 0.061 0.000 0.781 149 P CB 0.513 32.254 31.700 0.068 0.000 0.877 150 V N 1.388 121.342 119.914 0.067 0.000 2.219 150 V HA -0.436 nan 4.120 nan 0.000 0.248 150 V C 1.902 178.030 176.094 0.057 0.000 1.053 150 V CA 4.816 67.145 62.300 0.049 0.000 1.009 150 V CB -0.295 31.549 31.823 0.035 0.000 0.636 150 V HN 0.549 8.779 8.190 0.065 0.000 0.445 151 F N -1.599 118.328 119.950 -0.038 0.000 2.192 151 F HA -0.491 nan 4.527 nan 0.000 0.301 151 F C 1.235 177.048 175.800 0.022 0.000 1.079 151 F CA 4.173 62.163 58.000 -0.016 0.000 1.303 151 F CB -0.079 38.911 39.000 -0.018 0.000 1.024 151 F HN 0.172 8.605 8.300 0.222 0.000 0.494 152 D N -1.737 118.725 120.400 0.104 0.000 2.097 152 D HA -0.376 nan 4.640 nan 0.000 0.195 152 D C 2.435 178.707 176.300 -0.047 0.000 0.989 152 D CA 4.280 58.302 54.000 0.037 0.000 0.827 152 D CB -0.454 40.381 40.800 0.059 0.000 0.966 152 D HN -0.605 7.842 8.370 0.159 0.018 0.456 153 N N 0.673 119.351 118.700 -0.037 0.000 2.104 153 N HA -0.227 nan 4.740 nan 0.000 0.190 153 N C 2.310 177.761 175.510 -0.098 0.000 1.024 153 N CA 2.790 55.812 53.050 -0.046 0.000 0.853 153 N CB 0.058 38.532 38.487 -0.021 0.000 1.008 153 N HN -0.538 7.839 8.380 -0.005 0.000 0.424 154 L N -0.349 120.776 121.223 -0.164 0.000 2.191 154 L HA -0.314 nan 4.340 nan 0.000 0.212 154 L C 1.265 177.949 176.870 -0.310 0.000 1.103 154 L CA 3.188 57.880 54.840 -0.247 0.000 0.769 154 L CB -0.127 41.725 42.059 -0.346 0.000 0.908 154 L HN 0.342 8.417 8.230 -0.144 0.068 0.438 155 M N -1.601 117.805 119.600 -0.324 0.000 2.134 155 M HA -0.377 nan 4.480 nan 0.000 0.262 155 M C 2.693 178.925 176.300 -0.114 0.000 1.076 155 M CA 3.990 59.148 55.300 -0.237 0.000 1.143 155 M CB -0.090 32.416 32.600 -0.157 0.000 1.346 155 M HN -0.188 7.672 8.290 -0.302 0.248 0.421 156 Q N -0.227 119.525 119.800 -0.080 0.000 2.096 156 Q HA -0.348 nan 4.340 nan 0.000 0.204 156 Q C 2.247 178.220 176.000 -0.045 0.000 0.982 156 Q CA 2.833 58.610 55.803 -0.044 0.000 0.850 156 Q CB -0.172 28.549 28.738 -0.028 0.000 0.901 156 Q HN 0.269 8.380 8.270 -0.085 0.108 0.422 157 Q N -2.990 116.775 119.800 -0.059 0.000 2.482 157 Q HA -0.071 nan 4.340 nan 0.000 0.209 157 Q C -1.049 174.920 176.000 -0.052 0.000 0.961 157 Q CA 0.207 55.980 55.803 -0.049 0.000 0.945 157 Q CB 0.205 28.913 28.738 -0.050 0.000 1.012 157 Q HN -0.236 7.979 8.270 -0.076 0.010 0.515 158 K N -2.831 117.530 120.400 -0.063 0.000 3.148 158 K HA -0.366 nan 4.320 nan 0.000 0.267 158 K C 0.036 176.605 176.600 -0.052 0.000 0.996 158 K CA 1.175 57.430 56.287 -0.054 0.000 0.737 158 K CB -2.097 30.385 32.500 -0.030 0.000 1.308 158 K HN -0.118 7.863 8.250 -0.074 0.225 0.470 159 L N -4.810 116.367 121.223 -0.077 0.000 2.492 159 L HA -0.086 nan 4.340 nan 0.000 0.223 159 L C -0.123 176.721 176.870 -0.043 0.000 1.132 159 L CA 1.136 55.939 54.840 -0.061 0.000 0.850 159 L CB 0.412 42.426 42.059 -0.076 0.000 0.966 159 L HN -0.522 7.641 8.230 -0.111 0.000 0.454 160 V N -7.514 112.373 119.914 -0.045 0.000 2.962 160 V HA 0.194 nan 4.120 nan 0.000 0.313 160 V C -0.503 175.602 176.094 0.018 0.000 1.099 160 V CA -2.385 59.916 62.300 0.001 0.000 0.971 160 V CB 1.985 33.829 31.823 0.035 0.000 1.028 160 V HN -0.705 7.403 8.190 -0.070 0.040 0.430 161 D N 0.811 121.232 120.400 0.036 0.000 2.106 161 D HA -0.289 nan 4.640 nan 0.000 0.191 161 D C 0.204 176.533 176.300 0.049 0.000 0.997 161 D CA 2.210 56.232 54.000 0.037 0.000 0.834 161 D CB 0.397 41.220 40.800 0.039 0.000 0.956 161 D HN 0.275 8.670 8.370 0.041 0.000 0.448 162 Q N -1.752 118.095 119.800 0.078 0.000 2.337 162 Q HA 0.178 nan 4.340 nan 0.000 0.270 162 Q C -0.922 175.177 176.000 0.166 0.000 1.043 162 Q CA -1.099 54.760 55.803 0.094 0.000 0.794 162 Q CB 3.170 31.955 28.738 0.079 0.000 1.281 162 Q HN -0.718 7.608 8.270 0.093 0.000 0.446 163 N N 5.492 124.301 118.700 0.183 0.000 2.670 163 N HA 0.029 nan 4.740 nan 0.000 0.296 163 N C -1.395 174.360 175.510 0.408 0.000 1.216 163 N CA 0.748 54.011 53.050 0.355 0.000 1.123 163 N CB -1.640 37.016 38.487 0.282 0.000 1.459 163 N HN 0.249 8.891 8.380 0.125 -0.187 0.509 164 I N -5.378 115.446 120.570 0.423 0.000 3.149 164 I HA 0.961 nan 4.170 nan 0.000 0.310 164 I C -2.809 173.393 176.117 0.143 0.000 1.343 164 I CA -1.205 60.133 61.300 0.064 0.000 0.955 164 I CB 4.130 42.110 38.000 -0.035 0.000 1.309 164 I HN -0.092 8.405 8.210 0.529 0.030 0.478 165 F N -4.825 115.074 119.950 -0.084 0.000 2.713 165 F HA 0.785 nan 4.527 nan 0.000 0.311 165 F C -2.696 173.042 175.800 -0.103 0.000 1.141 165 F CA -1.520 56.416 58.000 -0.106 0.000 0.939 165 F CB 2.706 41.551 39.000 -0.259 0.000 1.325 165 F HN 0.149 8.012 8.300 -0.727 0.000 0.453 166 S N -2.960 112.794 115.700 0.089 0.000 2.588 166 S HA 0.738 nan 4.470 nan 0.000 0.275 166 S C -1.776 172.805 174.600 -0.031 0.000 1.130 166 S CA -0.905 57.319 58.200 0.040 0.000 0.855 166 S CB 3.167 66.441 63.200 0.122 0.000 1.116 166 S HN 0.567 8.841 8.310 0.107 0.100 0.472 167 F N -0.221 119.845 119.950 0.193 0.000 2.493 167 F HA 0.481 nan 4.527 nan 0.000 0.329 167 F C -2.106 173.833 175.800 0.232 0.000 1.126 167 F CA -1.027 57.088 58.000 0.191 0.000 0.937 167 F CB 3.623 42.729 39.000 0.176 0.000 1.146 167 F HN 0.236 8.748 8.300 0.354 0.000 0.442 168 Y N 5.151 125.501 120.300 0.084 0.000 2.326 168 Y HA 0.327 nan 4.550 nan 0.000 0.331 168 Y C -2.587 173.303 175.900 -0.018 0.000 0.962 168 Y CA -1.848 56.198 58.100 -0.091 0.000 1.167 168 Y CB 2.964 40.942 38.460 -0.805 0.000 1.148 168 Y HN 0.612 8.903 8.280 0.195 0.106 0.463 169 L N 7.849 128.813 121.223 -0.431 0.000 2.375 169 L HA 0.175 nan 4.340 nan 0.000 0.276 169 L C -0.069 176.387 176.870 -0.691 0.000 1.162 169 L CA -2.211 52.415 54.840 -0.356 0.000 0.991 169 L CB -0.675 41.275 42.059 -0.182 0.000 1.315 169 L HN 0.245 8.267 8.230 -0.347 0.000 0.431 170 S N 4.032 119.359 115.700 -0.622 0.000 2.559 170 S HA -0.301 nan 4.470 nan 0.000 0.250 170 S C 0.302 174.801 174.600 -0.169 0.000 0.977 170 S CA 0.782 58.762 58.200 -0.368 0.000 0.958 170 S CB 0.102 63.384 63.200 0.137 0.000 0.751 170 S HN 0.009 8.105 8.310 -0.325 0.019 0.534 171 R N 1.503 121.885 120.500 -0.196 0.000 3.541 171 R HA -0.256 nan 4.340 nan 0.000 0.198 171 R C -1.171 175.081 176.300 -0.079 0.000 1.537 171 R CA 1.131 57.168 56.100 -0.104 0.000 1.042 171 R CB -1.312 28.923 30.300 -0.108 0.000 1.183 171 R HN 0.143 8.133 8.270 -0.246 0.133 0.584 172 D N 4.277 124.658 120.400 -0.033 0.000 3.163 172 D HA 0.135 nan 4.640 nan 0.000 0.228 172 D C -0.835 175.468 176.300 0.005 0.000 1.521 172 D CA 0.612 54.608 54.000 -0.006 0.000 1.334 172 D CB -0.804 40.016 40.800 0.034 0.000 1.126 172 D HN 0.413 8.749 8.370 -0.017 0.024 0.304 173 P HA 0.241 nan 4.420 nan 0.000 0.187 173 P C -1.321 175.989 177.300 0.017 0.000 1.067 173 P CA 0.910 64.020 63.100 0.017 0.000 0.882 173 P CB 0.411 32.125 31.700 0.023 0.000 0.734 174 D N -2.526 117.888 120.400 0.024 0.000 2.940 174 D HA 0.049 nan 4.640 nan 0.000 0.366 174 D C -0.976 175.345 176.300 0.034 0.000 1.446 174 D CA -0.480 53.535 54.000 0.024 0.000 0.780 174 D CB -0.750 40.062 40.800 0.020 0.000 1.206 174 D HN 0.118 8.506 8.370 0.030 0.000 0.454 175 A N -0.092 122.754 122.820 0.043 0.000 2.256 175 A HA -0.023 nan 4.320 nan 0.000 0.276 175 A C -0.148 177.470 177.584 0.056 0.000 1.259 175 A CA -0.244 51.829 52.037 0.060 0.000 0.813 175 A CB 0.650 19.701 19.000 0.085 0.000 1.200 175 A HN -0.217 7.955 8.150 0.038 0.000 0.506 176 Q N -0.539 119.303 119.800 0.070 0.000 2.271 176 Q HA 0.114 nan 4.340 nan 0.000 0.273 176 Q C -1.808 174.233 176.000 0.068 0.000 1.051 176 Q CA -1.570 54.274 55.803 0.068 0.000 0.901 176 Q CB -0.252 28.533 28.738 0.078 0.000 1.174 176 Q HN 0.392 8.713 8.270 0.084 0.000 0.385 177 P HA -0.105 nan 4.420 nan 0.000 0.272 177 P C -0.329 177.029 177.300 0.097 0.000 1.223 177 P CA 0.093 63.235 63.100 0.071 0.000 0.784 177 P CB 0.362 32.103 31.700 0.069 0.000 0.923 178 G N 0.307 109.170 108.800 0.105 0.000 2.159 178 G HA2 -0.176 nan 3.960 nan 0.000 0.227 178 G HA3 -0.176 nan 3.960 nan 0.000 0.227 178 G C -0.480 174.491 174.900 0.118 0.000 0.986 178 G CA -0.506 44.670 45.100 0.126 0.000 0.651 178 G HN 0.332 8.675 8.290 0.088 0.000 0.523 179 G N 0.961 109.815 108.800 0.091 0.000 2.692 179 G HA2 -0.457 nan 3.960 nan 0.000 0.248 179 G HA3 -0.457 nan 3.960 nan 0.000 0.248 179 G C -1.397 173.577 174.900 0.124 0.000 1.340 179 G CA -0.028 45.129 45.100 0.094 0.000 0.896 179 G HN -0.402 7.878 8.290 0.071 0.053 0.570 180 E N 0.357 120.637 120.200 0.133 0.000 2.255 180 E HA 0.195 nan 4.350 nan 0.000 0.256 180 E C -1.356 175.274 176.600 0.049 0.000 0.887 180 E CA -1.108 55.361 56.400 0.113 0.000 0.782 180 E CB 2.610 32.399 29.700 0.149 0.000 1.214 180 E HN 0.080 8.522 8.360 0.135 0.000 0.417 181 L N 5.178 126.392 121.223 -0.015 0.000 2.307 181 L HA 0.538 nan 4.340 nan 0.000 0.282 181 L C -1.347 175.502 176.870 -0.036 0.000 1.051 181 L CA -0.576 54.134 54.840 -0.217 0.000 0.804 181 L CB 1.524 43.364 42.059 -0.365 0.000 1.197 181 L HN 0.354 8.598 8.230 0.023 0.000 0.431 182 M N 7.682 127.295 119.600 0.021 0.000 2.142 182 M HA 0.331 nan 4.480 nan 0.000 0.299 182 M C -2.103 174.290 176.300 0.156 0.000 0.960 182 M CA -0.717 54.670 55.300 0.146 0.000 0.920 182 M CB 2.575 35.352 32.600 0.295 0.000 1.541 182 M HN 0.652 8.810 8.290 -0.049 0.103 0.429 183 L N 6.243 127.559 121.223 0.156 0.000 2.272 183 L HA 0.304 nan 4.340 nan 0.000 0.289 183 L C 0.059 177.078 176.870 0.247 0.000 1.032 183 L CA 0.013 55.013 54.840 0.267 0.000 0.810 183 L CB 0.395 42.601 42.059 0.245 0.000 1.205 183 L HN 0.524 8.825 8.230 0.118 0.000 0.422 184 G N 1.727 110.707 108.800 0.300 0.000 2.796 184 G HA2 -0.167 nan 3.960 nan 0.000 0.198 184 G HA3 -0.167 nan 3.960 nan 0.000 0.198 184 G C -1.921 173.080 174.900 0.170 0.000 1.062 184 G CA 0.072 45.296 45.100 0.208 0.000 0.752 184 G HN 0.812 9.229 8.290 0.393 0.109 0.487 185 G N -1.846 107.052 108.800 0.164 0.000 2.606 185 G HA2 0.130 nan 3.960 nan 0.000 0.300 185 G HA3 0.130 nan 3.960 nan 0.000 0.300 185 G C -2.647 172.366 174.900 0.187 0.000 1.360 185 G CA -0.777 44.410 45.100 0.144 0.000 0.783 185 G HN -0.615 7.783 8.290 0.182 0.000 0.484 186 T N -4.195 110.484 114.554 0.209 0.000 2.944 186 T HA 0.488 nan 4.350 nan 0.000 0.284 186 T C -0.855 174.020 174.700 0.292 0.000 1.010 186 T CA -1.935 60.380 62.100 0.358 0.000 1.025 186 T CB 1.364 70.463 68.868 0.385 0.000 1.079 186 T HN 0.140 8.484 8.240 0.173 0.000 0.516 187 D N 1.188 121.774 120.400 0.311 0.000 2.788 187 D HA 0.384 nan 4.640 nan 0.000 0.247 187 D C 0.924 177.084 176.300 -0.234 0.000 1.236 187 D CA -0.931 53.018 54.000 -0.086 0.000 0.898 187 D CB 2.993 43.521 40.800 -0.453 0.000 1.401 187 D HN -0.377 8.358 8.370 0.608 0.000 0.549 188 S N 7.165 122.675 115.700 -0.316 0.000 2.390 188 S HA -0.500 nan 4.470 nan 0.000 0.234 188 S C 1.524 175.638 174.600 -0.810 0.000 1.063 188 S CA 3.474 61.239 58.200 -0.726 0.000 1.108 188 S CB -0.008 62.945 63.200 -0.411 0.000 0.975 188 S HN 0.731 8.937 8.310 -0.173 0.000 0.442 189 K N 1.034 121.088 120.400 -0.577 0.000 2.286 189 K HA -0.327 nan 4.320 nan 0.000 0.203 189 K C 1.302 177.614 176.600 -0.480 0.000 1.045 189 K CA 2.211 58.197 56.287 -0.502 0.000 0.935 189 K CB -0.588 31.628 32.500 -0.474 0.000 0.737 189 K HN -0.521 7.542 8.250 -0.504 -0.115 0.460 190 Y N -4.433 115.490 120.300 -0.627 0.000 2.544 190 Y HA -0.131 nan 4.550 nan 0.000 0.286 190 Y C 0.016 175.699 175.900 -0.362 0.000 1.141 190 Y CA -0.120 57.501 58.100 -0.799 0.000 1.299 190 Y CB 0.091 37.758 38.460 -1.323 0.000 1.030 190 Y HN -0.347 7.367 8.280 -0.664 0.167 0.543 191 Y N -4.695 115.508 120.300 -0.161 0.000 2.669 191 Y HA 0.606 nan 4.550 nan 0.000 0.335 191 Y C -1.715 174.205 175.900 0.033 0.000 1.116 191 Y CA -2.874 55.241 58.100 0.024 0.000 1.081 191 Y CB 2.590 41.153 38.460 0.172 0.000 1.297 191 Y HN -0.186 7.642 8.280 -0.499 0.152 0.484 192 K N 0.959 121.544 120.400 0.309 0.000 2.292 192 K HA 0.313 nan 4.320 nan 0.000 0.257 192 K C -0.211 176.544 176.600 0.259 0.000 0.940 192 K CA -1.075 55.316 56.287 0.174 0.000 0.811 192 K CB 2.172 34.740 32.500 0.112 0.000 1.120 192 K HN 0.442 8.921 8.250 0.381 0.000 0.428 193 G N 5.025 113.942 108.800 0.195 0.000 2.523 193 G HA2 -0.424 nan 3.960 nan 0.000 0.271 193 G HA3 -0.424 nan 3.960 nan 0.000 0.271 193 G C -1.480 173.595 174.900 0.293 0.000 1.146 193 G CA 0.502 45.716 45.100 0.190 0.000 0.961 193 G HN 0.458 8.820 8.290 0.120 0.000 0.549 194 S N 0.362 116.179 115.700 0.195 0.000 2.667 194 S HA 0.218 nan 4.470 nan 0.000 0.292 194 S C -1.073 173.490 174.600 -0.063 0.000 1.126 194 S CA -1.270 57.004 58.200 0.123 0.000 0.881 194 S CB 2.975 66.227 63.200 0.088 0.000 1.132 194 S HN -0.139 8.254 8.310 0.139 0.000 0.492 195 L N 0.091 121.177 121.223 -0.230 0.000 2.343 195 L HA 0.341 nan 4.340 nan 0.000 0.275 195 L C 0.117 176.741 176.870 -0.410 0.000 1.056 195 L CA -0.342 54.245 54.840 -0.421 0.000 0.804 195 L CB 1.293 42.940 42.059 -0.688 0.000 1.203 195 L HN 0.074 8.204 8.230 -0.167 0.000 0.440 196 S N 2.126 117.583 115.700 -0.404 0.000 2.502 196 S HA 0.269 nan 4.470 nan 0.000 0.304 196 S C -1.787 172.587 174.600 -0.377 0.000 1.097 196 S CA -0.772 57.292 58.200 -0.226 0.000 1.045 196 S CB 2.153 65.374 63.200 0.034 0.000 1.019 196 S HN 0.154 8.265 8.310 -0.332 0.000 0.481 197 Y N 3.587 123.879 120.300 -0.015 0.000 2.534 197 Y HA 0.637 nan 4.550 nan 0.000 0.329 197 Y C -0.850 175.046 175.900 -0.008 0.000 1.154 197 Y CA -1.213 56.841 58.100 -0.076 0.000 1.192 197 Y CB 2.184 40.591 38.460 -0.088 0.000 1.275 197 Y HN 0.112 8.454 8.280 0.104 0.000 0.491 198 L N 0.682 121.997 121.223 0.152 0.000 2.410 198 L HA 0.346 nan 4.340 nan 0.000 0.270 198 L C -1.092 175.852 176.870 0.125 0.000 0.983 198 L CA -0.722 54.199 54.840 0.135 0.000 0.822 198 L CB 3.595 45.741 42.059 0.144 0.000 1.285 198 L HN 0.381 8.679 8.230 0.113 0.000 0.409 199 N N 1.697 120.461 118.700 0.107 0.000 2.513 199 N HA 0.095 nan 4.740 nan 0.000 0.268 199 N C -0.893 174.682 175.510 0.107 0.000 1.180 199 N CA 0.498 53.603 53.050 0.092 0.000 0.948 199 N CB 0.793 39.314 38.487 0.057 0.000 1.083 199 N HN -0.015 8.425 8.380 0.099 0.000 0.455 200 V N 4.263 124.249 119.914 0.121 0.000 2.479 200 V HA -0.105 nan 4.120 nan 0.000 0.281 200 V C 0.856 176.960 176.094 0.016 0.000 1.031 200 V CA 1.118 63.479 62.300 0.103 0.000 1.038 200 V CB -0.830 31.040 31.823 0.078 0.000 0.981 200 V HN 0.284 8.446 8.190 0.129 0.106 0.478 201 T N 4.666 119.238 114.554 0.031 0.000 2.851 201 T HA -0.067 nan 4.350 nan 0.000 0.262 201 T C 0.285 174.958 174.700 -0.044 0.000 1.043 201 T CA 1.599 63.705 62.100 0.010 0.000 1.140 201 T CB 0.378 69.285 68.868 0.064 0.000 0.872 201 T HN 0.358 8.535 8.240 0.071 0.105 0.446 202 R N 2.403 122.856 120.500 -0.079 0.000 2.468 202 R HA 0.213 nan 4.340 nan 0.000 0.302 202 R C -1.336 174.784 176.300 -0.300 0.000 1.041 202 R CA -0.813 55.207 56.100 -0.133 0.000 0.899 202 R CB 1.745 32.013 30.300 -0.053 0.000 1.167 202 R HN -0.378 7.860 8.270 -0.053 0.000 0.483 203 K N 8.819 128.941 120.400 -0.463 0.000 2.086 203 K HA -0.189 nan 4.320 nan 0.000 0.215 203 K C -1.286 174.898 176.600 -0.693 0.000 1.207 203 K CA 1.310 57.026 56.287 -0.951 0.000 1.206 203 K CB -1.689 30.330 32.500 -0.802 0.000 1.253 203 K HN 0.749 8.795 8.250 -0.339 0.000 0.234 204 A N 0.219 122.728 122.820 -0.518 0.000 1.748 204 A HA 0.335 nan 4.320 nan 0.000 0.171 204 A C -1.033 176.373 177.584 -0.297 0.000 1.736 204 A CA 0.474 52.318 52.037 -0.321 0.000 1.179 204 A CB 1.637 20.479 19.000 -0.265 0.000 0.961 204 A HN 0.092 7.893 8.150 -0.509 0.044 0.653 205 Y N -2.629 117.625 120.300 -0.076 0.000 2.418 205 Y HA 0.110 nan 4.550 nan 0.000 0.327 205 Y C 0.764 176.675 175.900 0.018 0.000 1.309 205 Y CA -1.021 57.095 58.100 0.027 0.000 1.423 205 Y CB 1.770 40.265 38.460 0.058 0.000 1.423 205 Y HN -0.714 7.553 8.280 -0.023 0.000 0.532 206 W N 0.642 122.160 121.300 0.363 0.000 1.738 206 W HA 0.107 nan 4.660 nan 0.000 0.399 206 W C -1.417 175.249 176.519 0.245 0.000 0.744 206 W CA -1.180 56.372 57.345 0.344 0.000 1.695 206 W CB -1.010 28.668 29.460 0.363 0.000 1.820 206 W HN 0.607 9.156 8.180 0.616 0.000 0.262 207 Q N 2.055 122.034 119.800 0.297 0.000 2.235 207 Q HA 0.662 nan 4.340 nan 0.000 0.250 207 Q C -1.436 174.666 176.000 0.170 0.000 0.909 207 Q CA -0.335 55.588 55.803 0.200 0.000 0.910 207 Q CB 2.334 31.154 28.738 0.137 0.000 1.223 207 Q HN -0.216 8.110 8.270 0.173 0.048 0.432 208 V N -2.005 117.994 119.914 0.142 0.000 3.076 208 V HA 0.664 nan 4.120 nan 0.000 0.311 208 V C -2.562 173.598 176.094 0.110 0.000 1.346 208 V CA -2.882 59.500 62.300 0.136 0.000 1.056 208 V CB 3.208 35.123 31.823 0.153 0.000 1.093 208 V HN 1.080 9.227 8.190 0.115 0.111 0.468 209 H N 0.802 119.887 119.070 0.026 0.000 2.504 209 H HA 0.550 nan 4.556 nan 0.000 0.322 209 H C -1.597 173.707 175.328 -0.040 0.000 1.055 209 H CA -1.142 54.904 56.048 -0.003 0.000 1.231 209 H CB 1.458 31.222 29.762 0.003 0.000 1.417 209 H HN 0.269 8.663 8.280 0.191 0.000 0.472 210 L N 5.343 126.267 121.223 -0.498 0.000 2.312 210 L HA 0.135 nan 4.340 nan 0.000 0.281 210 L C -0.768 175.873 176.870 -0.381 0.000 1.070 210 L CA -0.915 53.685 54.840 -0.399 0.000 0.805 210 L CB 2.196 43.963 42.059 -0.487 0.000 1.174 210 L HN 0.195 7.895 8.230 -0.710 0.103 0.434 211 D N 6.135 126.431 120.400 -0.174 0.000 2.202 211 D HA 0.068 nan 4.640 nan 0.000 0.214 211 D C -1.204 175.020 176.300 -0.126 0.000 0.967 211 D CA 2.675 56.634 54.000 -0.068 0.000 0.871 211 D CB 1.435 42.232 40.800 -0.005 0.000 1.020 211 D HN 0.515 8.793 8.370 -0.155 0.000 0.474 212 Q N -8.526 111.167 119.800 -0.177 0.000 2.736 212 Q HA 0.192 nan 4.340 nan 0.000 0.273 212 Q C -2.050 173.815 176.000 -0.225 0.000 0.948 212 Q CA -0.351 55.334 55.803 -0.197 0.000 0.854 212 Q CB 3.039 31.710 28.738 -0.112 0.000 1.569 212 Q HN -0.811 7.352 8.270 -0.178 0.000 0.405 213 V N 0.862 120.613 119.914 -0.273 0.000 2.398 213 V HA 0.646 nan 4.120 nan 0.000 0.286 213 V C -1.565 174.439 176.094 -0.150 0.000 1.026 213 V CA -1.112 61.039 62.300 -0.248 0.000 0.868 213 V CB 0.779 32.369 31.823 -0.389 0.000 0.982 213 V HN 0.999 8.913 8.190 -0.280 0.108 0.443 214 E N 5.341 125.482 120.200 -0.099 0.000 2.210 214 E HA 0.746 nan 4.350 nan 0.000 0.266 214 E C -1.380 175.184 176.600 -0.060 0.000 0.883 214 E CA -2.181 54.177 56.400 -0.070 0.000 0.761 214 E CB 2.733 32.405 29.700 -0.047 0.000 1.156 214 E HN 0.892 9.091 8.360 -0.083 0.111 0.412 215 V N 2.443 122.317 119.914 -0.066 0.000 2.394 215 V HA 0.414 nan 4.120 nan 0.000 0.282 215 V C 0.546 176.626 176.094 -0.024 0.000 1.031 215 V CA -1.497 60.766 62.300 -0.061 0.000 0.881 215 V CB -0.346 31.420 31.823 -0.096 0.000 0.982 215 V HN 0.723 8.873 8.190 -0.066 0.000 0.451 216 A N 8.402 131.224 122.820 0.003 0.000 1.923 216 A HA -0.440 nan 4.320 nan 0.000 0.222 216 A C 1.522 179.109 177.584 0.005 0.000 1.258 216 A CA 3.142 55.187 52.037 0.014 0.000 0.670 216 A CB -0.579 18.442 19.000 0.035 0.000 0.834 216 A HN 0.628 8.788 8.150 0.015 0.000 0.470 217 S N -1.060 114.642 115.700 0.003 0.000 2.380 217 S HA -0.287 nan 4.470 nan 0.000 0.229 217 S C 1.333 175.930 174.600 -0.005 0.000 1.050 217 S CA 1.594 59.794 58.200 0.000 0.000 1.100 217 S CB 0.214 63.411 63.200 -0.004 0.000 0.984 217 S HN 0.214 8.522 8.310 0.005 0.005 0.434 218 G N -1.516 107.276 108.800 -0.013 0.000 4.254 218 G HA2 -0.070 nan 3.960 nan 0.000 0.221 218 G HA3 -0.070 nan 3.960 nan 0.000 0.221 218 G C -1.904 172.983 174.900 -0.021 0.000 0.838 218 G CA -0.479 44.613 45.100 -0.014 0.000 1.093 218 G HN -0.398 7.880 8.290 -0.019 0.000 0.761 219 L N 0.389 121.594 121.223 -0.030 0.000 2.343 219 L HA 0.462 nan 4.340 nan 0.000 0.275 219 L C -1.821 175.021 176.870 -0.046 0.000 1.056 219 L CA -0.757 54.060 54.840 -0.038 0.000 0.804 219 L CB 2.618 44.647 42.059 -0.050 0.000 1.203 219 L HN -0.852 7.358 8.230 -0.032 0.000 0.440 220 T N 5.699 120.228 114.554 -0.042 0.000 2.928 220 T HA 0.585 nan 4.350 nan 0.000 0.296 220 T C -1.009 173.664 174.700 -0.045 0.000 1.000 220 T CA -0.215 61.854 62.100 -0.051 0.000 0.989 220 T CB 1.270 70.112 68.868 -0.043 0.000 1.005 220 T HN 0.088 8.309 8.240 -0.033 0.000 0.442 221 L N 3.412 124.595 121.223 -0.067 0.000 2.319 221 L HA 0.519 nan 4.340 nan 0.000 0.267 221 L C 0.112 176.920 176.870 -0.103 0.000 1.011 221 L CA -1.826 52.997 54.840 -0.028 0.000 0.818 221 L CB 3.603 45.687 42.059 0.043 0.000 1.316 221 L HN 0.938 8.996 8.230 -0.101 0.112 0.432 222 c N -0.204 118.378 118.600 -0.029 0.000 4.167 222 c HA -0.431 nan 4.570 nan 0.000 0.302 222 c C 1.682 175.714 174.090 -0.097 0.000 1.384 222 c CA 0.398 56.664 56.329 -0.104 0.000 2.041 222 c CB -1.914 40.340 42.510 -0.427 0.000 1.303 222 c HN 0.830 9.305 8.230 0.098 -0.186 0.718 223 K N 0.873 121.250 120.400 -0.039 0.000 2.074 223 K HA -0.367 nan 4.320 nan 0.000 0.209 223 K C 0.403 176.992 176.600 -0.018 0.000 1.048 223 K CA 2.501 58.770 56.287 -0.030 0.000 0.926 223 K CB 0.014 32.508 32.500 -0.011 0.000 0.713 223 K HN 0.501 8.751 8.250 -0.009 -0.005 0.444 224 E N -3.847 116.353 120.200 -0.000 0.000 2.496 224 E HA 0.155 nan 4.350 nan 0.000 0.202 224 E C -0.374 176.255 176.600 0.048 0.000 1.021 224 E CA -1.121 55.291 56.400 0.021 0.000 1.015 224 E CB -0.736 28.981 29.700 0.028 0.000 1.102 224 E HN -0.238 8.125 8.360 0.005 0.000 0.452 225 G N 0.182 108.984 108.800 0.003 0.000 2.758 225 G HA2 -0.340 nan 3.960 nan 0.000 0.686 225 G HA3 -0.340 nan 3.960 nan 0.000 0.686 225 G C -0.901 173.934 174.900 -0.108 0.000 1.389 225 G CA -0.355 44.734 45.100 -0.019 0.000 0.845 225 G HN -0.399 7.693 8.290 -0.039 0.174 0.572 226 c N -2.892 115.445 118.600 -0.439 0.000 3.254 226 c HA 0.273 nan 4.570 nan 0.000 0.374 226 c C -2.072 171.754 174.090 -0.441 0.000 1.710 226 c CA -1.755 54.409 56.329 -0.276 0.000 1.149 226 c CB 2.350 44.815 42.510 -0.075 0.000 2.019 226 c HN 0.678 8.328 8.230 -0.781 0.112 0.427 227 E N -0.261 119.880 120.200 -0.099 0.000 2.191 227 E HA 0.694 nan 4.350 nan 0.000 0.274 227 E C -1.550 175.059 176.600 0.015 0.000 0.948 227 E CA -1.165 55.215 56.400 -0.033 0.000 0.802 227 E CB 2.667 32.401 29.700 0.056 0.000 1.137 227 E HN 0.306 8.686 8.360 0.033 0.000 0.397 228 A N 2.314 125.127 122.820 -0.011 0.000 2.455 228 A HA 0.909 nan 4.320 nan 0.000 0.300 228 A C -2.504 175.096 177.584 0.027 0.000 1.040 228 A CA -1.040 51.000 52.037 0.005 0.000 0.697 228 A CB 3.321 22.257 19.000 -0.107 0.000 1.265 228 A HN 0.980 9.122 8.150 -0.013 0.000 0.407 229 I N -1.491 119.092 120.570 0.023 0.000 2.404 229 I HA 0.829 nan 4.170 nan 0.000 0.293 229 I C -1.193 174.980 176.117 0.095 0.000 0.992 229 I CA -2.160 59.191 61.300 0.085 0.000 1.149 229 I CB 2.402 40.418 38.000 0.026 0.000 1.315 229 I HN 0.506 8.716 8.210 0.000 0.000 0.446 230 V N 4.691 124.742 119.914 0.228 0.000 2.455 230 V HA 0.031 nan 4.120 nan 0.000 0.273 230 V C -0.691 175.527 176.094 0.207 0.000 1.045 230 V CA -0.160 62.287 62.300 0.244 0.000 0.976 230 V CB -1.479 30.603 31.823 0.431 0.000 0.993 230 V HN 0.583 8.976 8.190 0.338 0.000 0.475 231 D N 7.395 127.846 120.400 0.085 0.000 2.389 231 D HA 0.306 nan 4.640 nan 0.000 0.256 231 D C 0.830 177.093 176.300 -0.062 0.000 1.239 231 D CA -0.881 53.124 54.000 0.009 0.000 0.925 231 D CB 2.585 43.378 40.800 -0.012 0.000 1.145 231 D HN 0.066 8.473 8.370 0.061 0.000 0.542 232 T N 0.977 115.428 114.554 -0.172 0.000 3.051 232 T HA -0.016 nan 4.350 nan 0.000 0.269 232 T C 0.962 175.545 174.700 -0.195 0.000 1.127 232 T CA 1.459 63.396 62.100 -0.270 0.000 1.107 232 T CB -0.448 68.030 68.868 -0.649 0.000 0.898 232 T HN 0.461 8.563 8.240 -0.231 0.000 0.517 233 G N 1.775 110.493 108.800 -0.137 0.000 2.744 233 G HA2 0.058 nan 3.960 nan 0.000 0.211 233 G HA3 0.058 nan 3.960 nan 0.000 0.211 233 G C -0.686 174.164 174.900 -0.083 0.000 1.146 233 G CA 0.169 45.204 45.100 -0.110 0.000 0.787 233 G HN -0.324 8.072 8.290 -0.116 -0.176 0.534 234 T N 1.882 116.394 114.554 -0.070 0.000 2.902 234 T HA 0.284 nan 4.350 nan 0.000 0.283 234 T C -0.482 174.184 174.700 -0.058 0.000 1.009 234 T CA -0.146 61.917 62.100 -0.062 0.000 1.051 234 T CB 1.792 70.619 68.868 -0.067 0.000 0.999 234 T HN -0.710 7.578 8.240 -0.071 -0.091 0.474 235 S N 2.912 118.583 115.700 -0.050 0.000 2.438 235 S HA -0.044 nan 4.470 nan 0.000 0.220 235 S C -0.471 174.095 174.600 -0.057 0.000 1.045 235 S CA 1.072 59.248 58.200 -0.040 0.000 0.940 235 S CB 0.125 63.312 63.200 -0.021 0.000 0.863 235 S HN 0.309 8.590 8.310 -0.048 0.000 0.539 236 L N 0.777 121.958 121.223 -0.070 0.000 2.503 236 L HA -0.046 nan 4.340 nan 0.000 0.287 236 L C -0.357 176.407 176.870 -0.176 0.000 1.252 236 L CA 0.432 55.203 54.840 -0.115 0.000 0.835 236 L CB 0.565 42.568 42.059 -0.093 0.000 1.099 236 L HN -0.524 7.673 8.230 -0.055 0.000 0.516 237 M N -0.232 119.170 119.600 -0.331 0.000 2.113 237 M HA 0.251 nan 4.480 nan 0.000 0.352 237 M C -1.255 174.885 176.300 -0.267 0.000 1.170 237 M CA -1.503 53.565 55.300 -0.387 0.000 1.053 237 M CB -0.619 31.423 32.600 -0.930 0.000 1.601 237 M HN 0.126 8.167 8.290 -0.415 0.000 0.459 238 V N 3.210 123.035 119.914 -0.148 0.000 2.630 238 V HA 0.818 nan 4.120 nan 0.000 0.305 238 V C -0.594 175.282 176.094 -0.364 0.000 1.046 238 V CA -1.957 60.226 62.300 -0.195 0.000 0.934 238 V CB 1.970 33.682 31.823 -0.186 0.000 1.003 238 V HN 0.686 8.810 8.190 -0.109 0.000 0.451 239 G N 1.785 110.198 108.800 -0.645 0.000 2.660 239 G HA2 0.517 nan 3.960 nan 0.000 0.290 239 G HA3 0.517 nan 3.960 nan 0.000 0.290 239 G C -3.919 170.424 174.900 -0.928 0.000 1.432 239 G CA -1.365 42.840 45.100 -1.492 0.000 0.807 239 G HN 0.683 8.704 8.290 -0.448 0.000 0.485 240 P HA -0.104 nan 4.420 nan 0.000 0.261 240 P C -0.354 176.760 177.300 -0.311 0.000 1.183 240 P CA 0.264 63.111 63.100 -0.423 0.000 0.761 240 P CB 0.088 31.624 31.700 -0.274 0.000 0.785 241 V N 5.411 125.197 119.914 -0.213 0.000 2.332 241 V HA -0.436 nan 4.120 nan 0.000 0.248 241 V C 1.020 177.045 176.094 -0.115 0.000 1.055 241 V CA 3.765 65.971 62.300 -0.156 0.000 1.038 241 V CB -0.065 31.695 31.823 -0.105 0.000 0.651 241 V HN -0.148 8.106 8.190 -0.195 -0.181 0.450 242 D N -3.289 117.059 120.400 -0.086 0.000 2.219 242 D HA -0.278 nan 4.640 nan 0.000 0.205 242 D C 1.965 178.238 176.300 -0.046 0.000 0.970 242 D CA 3.276 57.245 54.000 -0.051 0.000 0.851 242 D CB 0.056 40.837 40.800 -0.033 0.000 0.943 242 D HN 0.311 8.627 8.370 -0.090 0.000 0.488 243 E N -0.634 119.532 120.200 -0.057 0.000 2.086 243 E HA -0.087 nan 4.350 nan 0.000 0.190 243 E C 2.230 178.815 176.600 -0.025 0.000 0.975 243 E CA 2.485 58.884 56.400 -0.002 0.000 0.813 243 E CB 0.574 30.320 29.700 0.077 0.000 0.768 243 E HN -0.640 7.525 8.360 -0.093 0.139 0.457 244 V N -0.314 119.528 119.914 -0.121 0.000 3.129 244 V HA -0.205 nan 4.120 nan 0.000 0.259 244 V C 1.509 177.488 176.094 -0.192 0.000 1.116 244 V CA 2.864 65.072 62.300 -0.154 0.000 1.127 244 V CB -1.247 30.446 31.823 -0.217 0.000 0.742 244 V HN 0.456 8.434 8.190 -0.177 0.106 0.474 245 R N -0.432 119.976 120.500 -0.152 0.000 2.096 245 R HA -0.368 nan 4.340 nan 0.000 0.235 245 R C 1.782 178.022 176.300 -0.101 0.000 1.127 245 R CA 3.859 59.877 56.100 -0.136 0.000 0.968 245 R CB -0.730 29.540 30.300 -0.049 0.000 0.861 245 R HN 0.348 8.418 8.270 -0.124 0.125 0.440 246 E N -0.725 119.429 120.200 -0.077 0.000 2.106 246 E HA -0.240 nan 4.350 nan 0.000 0.192 246 E C 1.976 178.520 176.600 -0.094 0.000 0.984 246 E CA 2.672 59.037 56.400 -0.058 0.000 0.806 246 E CB -0.908 28.769 29.700 -0.038 0.000 0.750 246 E HN -0.599 7.709 8.360 -0.071 0.009 0.458 247 L N 0.080 121.211 121.223 -0.154 0.000 2.027 247 L HA -0.369 nan 4.340 nan 0.000 0.206 247 L C 1.573 178.299 176.870 -0.241 0.000 1.074 247 L CA 3.180 57.873 54.840 -0.246 0.000 0.745 247 L CB -0.290 41.525 42.059 -0.406 0.000 0.898 247 L HN -0.822 7.224 8.230 -0.145 0.097 0.433 248 Q N -2.252 117.392 119.800 -0.261 0.000 2.197 248 Q HA -0.446 nan 4.340 nan 0.000 0.207 248 Q C 2.562 178.551 176.000 -0.019 0.000 0.984 248 Q CA 3.180 58.848 55.803 -0.224 0.000 0.869 248 Q CB -0.868 27.506 28.738 -0.606 0.000 0.906 248 Q HN 0.258 8.355 8.270 -0.289 0.000 0.426 249 K N -0.336 120.055 120.400 -0.016 0.000 1.991 249 K HA -0.223 nan 4.320 nan 0.000 0.207 249 K C 2.650 179.257 176.600 0.012 0.000 1.045 249 K CA 2.267 58.575 56.287 0.034 0.000 0.937 249 K CB -0.599 31.915 32.500 0.023 0.000 0.720 249 K HN -0.541 7.544 8.250 -0.066 0.126 0.438 250 A N -0.497 122.307 122.820 -0.026 0.000 1.917 250 A HA -0.182 nan 4.320 nan 0.000 0.219 250 A C 2.382 179.963 177.584 -0.005 0.000 1.182 250 A CA 2.907 54.930 52.037 -0.024 0.000 0.633 250 A CB -0.570 18.397 19.000 -0.054 0.000 0.819 250 A HN -0.032 8.089 8.150 -0.049 0.000 0.448 251 I N -7.535 113.026 120.570 -0.014 0.000 3.444 251 I HA -0.113 nan 4.170 nan 0.000 0.287 251 I C 0.367 176.532 176.117 0.081 0.000 1.302 251 I CA 0.158 61.486 61.300 0.048 0.000 1.368 251 I CB -0.554 37.485 38.000 0.065 0.000 1.048 251 I HN -0.338 7.836 8.210 -0.060 0.000 0.487 252 G N -0.427 108.412 108.800 0.065 0.000 2.246 252 G HA2 -0.459 nan 3.960 nan 0.000 0.273 252 G HA3 -0.459 nan 3.960 nan 0.000 0.273 252 G C -0.980 173.983 174.900 0.106 0.000 1.055 252 G CA 0.284 45.430 45.100 0.076 0.000 0.851 252 G HN -0.120 7.966 8.290 0.045 0.231 0.500 253 A N -1.694 121.218 122.820 0.154 0.000 2.351 253 A HA 0.446 nan 4.320 nan 0.000 0.257 253 A C -1.241 176.467 177.584 0.208 0.000 1.087 253 A CA -0.770 51.400 52.037 0.223 0.000 0.798 253 A CB 2.094 21.290 19.000 0.326 0.000 1.033 253 A HN -0.182 8.053 8.150 0.142 0.000 0.488 254 V N -0.003 119.969 119.914 0.098 0.000 2.334 254 V HA 0.324 nan 4.120 nan 0.000 0.281 254 V C -1.934 173.954 176.094 -0.343 0.000 1.016 254 V CA -4.228 58.030 62.300 -0.071 0.000 0.832 254 V CB 0.735 32.533 31.823 -0.042 0.000 0.999 254 V HN 0.696 8.840 8.190 0.116 0.116 0.439 255 P HA 0.242 nan 4.420 nan 0.000 0.271 255 P C -1.184 175.837 177.300 -0.466 0.000 1.233 255 P CA -0.085 62.323 63.100 -1.153 0.000 0.764 255 P CB 0.215 31.270 31.700 -1.074 0.000 0.825 256 L N 3.245 124.273 121.223 -0.324 0.000 2.376 256 L HA 0.290 nan 4.340 nan 0.000 0.267 256 L C 1.282 178.083 176.870 -0.114 0.000 1.035 256 L CA -1.269 53.478 54.840 -0.156 0.000 0.800 256 L CB 2.076 44.082 42.059 -0.088 0.000 1.290 256 L HN 0.397 8.420 8.230 -0.345 0.000 0.462 257 I N 0.959 121.489 120.570 -0.067 0.000 2.882 257 I HA -0.239 nan 4.170 nan 0.000 0.286 257 I C 0.050 176.153 176.117 -0.023 0.000 1.139 257 I CA 0.780 62.056 61.300 -0.040 0.000 1.379 257 I CB -0.162 37.822 38.000 -0.027 0.000 1.410 257 I HN 0.022 8.196 8.210 -0.059 0.000 0.594 258 Q N 2.197 121.992 119.800 -0.008 0.000 2.907 258 Q HA -0.304 nan 4.340 nan 0.000 0.164 258 Q C -0.389 175.622 176.000 0.018 0.000 1.087 258 Q CA 1.551 57.357 55.803 0.005 0.000 1.124 258 Q CB -0.591 28.150 28.738 0.006 0.000 0.996 258 Q HN 0.743 9.008 8.270 -0.008 0.000 1.040 259 G N -4.007 104.806 108.800 0.021 0.000 2.797 259 G HA2 -0.274 nan 3.960 nan 0.000 0.195 259 G HA3 -0.274 nan 3.960 nan 0.000 0.195 259 G C -1.222 173.756 174.900 0.131 0.000 1.026 259 G CA -0.263 44.881 45.100 0.073 0.000 0.759 259 G HN -0.316 7.878 8.290 -0.006 0.092 0.475 260 E N 1.872 122.120 120.200 0.080 0.000 2.344 260 E HA -0.134 nan 4.350 nan 0.000 0.270 260 E C -1.220 175.440 176.600 0.099 0.000 1.021 260 E CA -0.253 56.217 56.400 0.117 0.000 0.887 260 E CB 0.249 29.991 29.700 0.071 0.000 0.997 260 E HN -0.030 8.355 8.360 0.042 0.000 0.429 261 Y N 3.657 123.980 120.300 0.039 0.000 2.595 261 Y HA 0.216 nan 4.550 nan 0.000 0.336 261 Y C -0.856 175.075 175.900 0.053 0.000 0.996 261 Y CA -1.522 56.604 58.100 0.043 0.000 1.260 261 Y CB -0.227 38.263 38.460 0.050 0.000 1.108 261 Y HN 0.404 8.907 8.280 0.372 0.000 0.509 262 M N 3.407 123.064 119.600 0.095 0.000 2.240 262 M HA 0.338 nan 4.480 nan 0.000 0.333 262 M C -0.772 175.585 176.300 0.095 0.000 1.110 262 M CA -0.598 54.751 55.300 0.082 0.000 1.173 262 M CB 0.613 33.233 32.600 0.034 0.000 1.458 262 M HN 0.563 8.855 8.290 0.004 0.000 0.458 263 I N 1.229 121.851 120.570 0.087 0.000 2.534 263 I HA 0.233 nan 4.170 nan 0.000 0.288 263 I C -2.719 173.430 176.117 0.054 0.000 1.077 263 I CA -3.121 58.229 61.300 0.082 0.000 1.051 263 I CB 2.470 40.534 38.000 0.106 0.000 1.234 263 I HN 0.145 8.306 8.210 0.078 0.096 0.425 264 P HA 0.022 nan 4.420 nan 0.000 0.258 264 P C 0.463 177.778 177.300 0.024 0.000 1.187 264 P CA 0.067 63.184 63.100 0.028 0.000 0.767 264 P CB 0.324 32.038 31.700 0.024 0.000 0.770 265 c N 3.311 121.923 118.600 0.020 0.000 2.392 265 c HA -0.396 nan 4.570 nan 0.000 0.276 265 c C 2.094 176.188 174.090 0.007 0.000 1.212 265 c CA 3.278 59.616 56.329 0.014 0.000 1.791 265 c CB -0.821 41.696 42.510 0.012 0.000 2.063 265 c HN 0.645 8.887 8.230 0.020 0.000 0.481 266 E N -1.132 119.073 120.200 0.008 0.000 2.072 266 E HA -0.252 nan 4.350 nan 0.000 0.190 266 E C 1.993 178.596 176.600 0.005 0.000 0.982 266 E CA 2.655 59.058 56.400 0.005 0.000 0.803 266 E CB -1.197 28.506 29.700 0.006 0.000 0.755 266 E HN 0.515 8.856 8.360 0.011 0.025 0.453 267 K N -0.626 119.781 120.400 0.011 0.000 2.442 267 K HA -0.124 nan 4.320 nan 0.000 0.198 267 K C 2.409 179.015 176.600 0.010 0.000 1.042 267 K CA 1.521 57.816 56.287 0.014 0.000 0.958 267 K CB -0.365 32.149 32.500 0.023 0.000 0.766 267 K HN -0.494 7.677 8.250 0.014 0.088 0.474 268 V N -0.341 119.574 119.914 0.002 0.000 2.231 268 V HA -0.509 nan 4.120 nan 0.000 0.250 268 V C 1.945 178.016 176.094 -0.038 0.000 1.058 268 V CA 4.319 66.607 62.300 -0.020 0.000 1.022 268 V CB -1.102 30.700 31.823 -0.034 0.000 0.640 268 V HN -0.282 7.853 8.190 0.004 0.057 0.445 269 S N -1.379 114.303 115.700 -0.031 0.000 2.423 269 S HA -0.330 nan 4.470 nan 0.000 0.238 269 S C 1.376 175.965 174.600 -0.019 0.000 1.028 269 S CA 3.023 61.204 58.200 -0.032 0.000 1.000 269 S CB -0.313 62.875 63.200 -0.020 0.000 0.797 269 S HN 0.257 8.553 8.310 -0.023 0.000 0.487 270 T N -2.622 111.929 114.554 -0.005 0.000 3.107 270 T HA 0.127 nan 4.350 nan 0.000 0.249 270 T C 0.591 175.306 174.700 0.025 0.000 1.096 270 T CA -0.402 61.704 62.100 0.009 0.000 1.012 270 T CB 0.056 68.932 68.868 0.013 0.000 0.977 270 T HN -0.464 7.737 8.240 -0.003 0.037 0.527 271 L N 3.380 124.619 121.223 0.027 0.000 2.461 271 L HA 0.184 nan 4.340 nan 0.000 0.272 271 L C -1.299 175.636 176.870 0.109 0.000 1.197 271 L CA -1.499 53.389 54.840 0.079 0.000 0.836 271 L CB -0.577 41.547 42.059 0.109 0.000 1.105 271 L HN -0.245 7.820 8.230 0.002 0.166 0.477 272 P HA -0.006 nan 4.420 nan 0.000 0.268 272 P C -1.255 176.187 177.300 0.236 0.000 1.204 272 P CA -0.412 62.769 63.100 0.135 0.000 0.768 272 P CB 0.680 32.431 31.700 0.085 0.000 0.842 273 A N 4.318 127.246 122.820 0.180 0.000 2.462 273 A HA 0.447 nan 4.320 nan 0.000 0.243 273 A C -0.792 176.907 177.584 0.191 0.000 1.076 273 A CA -0.025 52.154 52.037 0.238 0.000 0.773 273 A CB 0.864 19.946 19.000 0.136 0.000 1.010 273 A HN 0.444 8.664 8.150 0.116 0.000 0.493 274 I N 0.925 121.627 120.570 0.220 0.000 2.441 274 I HA 0.495 nan 4.170 nan 0.000 0.295 274 I C -1.200 174.987 176.117 0.116 0.000 0.994 274 I CA -1.107 60.232 61.300 0.065 0.000 1.144 274 I CB 2.295 40.240 38.000 -0.090 0.000 1.314 274 I HN 0.437 8.772 8.210 0.371 0.097 0.445 275 T N 6.897 121.486 114.554 0.060 0.000 2.840 275 T HA 0.621 nan 4.350 nan 0.000 0.287 275 T C -1.273 173.446 174.700 0.032 0.000 0.991 275 T CA -0.602 61.542 62.100 0.072 0.000 0.964 275 T CB 1.055 69.948 68.868 0.043 0.000 0.954 275 T HN 0.885 9.133 8.240 0.013 0.000 0.438 276 L N 5.496 126.763 121.223 0.073 0.000 2.307 276 L HA 0.608 nan 4.340 nan 0.000 0.282 276 L C -1.687 175.200 176.870 0.027 0.000 1.051 276 L CA -0.669 54.160 54.840 -0.019 0.000 0.804 276 L CB 1.613 43.636 42.059 -0.060 0.000 1.197 276 L HN 0.878 9.202 8.230 0.157 0.000 0.431 277 K N 3.690 124.063 120.400 -0.044 0.000 2.292 277 K HA 0.572 nan 4.320 nan 0.000 0.270 277 K C -1.910 174.692 176.600 0.004 0.000 1.062 277 K CA -0.773 55.516 56.287 0.003 0.000 0.916 277 K CB 1.006 33.487 32.500 -0.032 0.000 1.166 277 K HN 0.668 8.749 8.250 -0.121 0.096 0.458 278 L N 6.095 127.394 121.223 0.126 0.000 2.333 278 L HA 0.422 nan 4.340 nan 0.000 0.280 278 L C 0.146 177.133 176.870 0.195 0.000 1.004 278 L CA -1.027 53.873 54.840 0.100 0.000 0.820 278 L CB 2.146 44.158 42.059 -0.077 0.000 1.247 278 L HN 0.810 9.119 8.230 0.276 0.086 0.416 279 G N 4.313 113.194 108.800 0.135 0.000 2.321 279 G HA2 -0.498 nan 3.960 nan 0.000 0.287 279 G HA3 -0.498 nan 3.960 nan 0.000 0.287 279 G C 0.610 175.567 174.900 0.095 0.000 1.018 279 G CA 0.910 46.088 45.100 0.129 0.000 0.855 279 G HN 1.010 9.364 8.290 0.108 0.000 0.507 280 G N -3.158 105.685 108.800 0.071 0.000 2.267 280 G HA2 -0.545 nan 3.960 nan 0.000 0.257 280 G HA3 -0.545 nan 3.960 nan 0.000 0.257 280 G C -0.089 174.819 174.900 0.014 0.000 0.998 280 G CA -0.051 45.071 45.100 0.037 0.000 0.620 280 G HN 0.278 8.840 8.290 0.074 -0.228 0.529 281 K N 2.598 123.013 120.400 0.026 0.000 2.098 281 K HA 0.307 nan 4.320 nan 0.000 0.261 281 K C -1.581 174.952 176.600 -0.112 0.000 0.987 281 K CA -1.529 54.706 56.287 -0.088 0.000 0.916 281 K CB 2.355 34.758 32.500 -0.161 0.000 1.039 281 K HN 0.104 8.206 8.250 0.090 0.202 0.455 282 G N 1.219 109.877 108.800 -0.237 0.000 2.502 282 G HA2 0.388 nan 3.960 nan 0.000 0.311 282 G HA3 0.388 nan 3.960 nan 0.000 0.311 282 G C -1.593 173.149 174.900 -0.263 0.000 1.270 282 G CA -0.743 44.274 45.100 -0.139 0.000 0.948 282 G HN -0.014 8.117 8.290 -0.265 0.000 0.487 283 Y N 4.278 124.512 120.300 -0.111 0.000 2.320 283 Y HA 0.107 nan 4.550 nan 0.000 0.334 283 Y C -1.025 174.888 175.900 0.021 0.000 1.055 283 Y CA -1.117 56.888 58.100 -0.159 0.000 1.143 283 Y CB 1.962 40.053 38.460 -0.615 0.000 1.193 283 Y HN 0.766 9.249 8.280 0.339 0.000 0.477 284 K N 2.255 122.807 120.400 0.253 0.000 2.098 284 K HA 0.772 nan 4.320 nan 0.000 0.261 284 K C -1.496 175.247 176.600 0.237 0.000 0.987 284 K CA -1.026 55.383 56.287 0.204 0.000 0.916 284 K CB 2.069 34.649 32.500 0.134 0.000 1.039 284 K HN 0.374 8.821 8.250 0.328 0.000 0.455 285 L N 3.197 124.556 121.223 0.226 0.000 2.476 285 L HA 0.412 nan 4.340 nan 0.000 0.269 285 L C -1.889 175.164 176.870 0.304 0.000 0.965 285 L CA -1.001 54.005 54.840 0.278 0.000 0.845 285 L CB 3.631 45.928 42.059 0.398 0.000 1.259 285 L HN 0.303 8.660 8.230 0.212 0.000 0.403 286 S N 2.902 118.693 115.700 0.152 0.000 2.651 286 S HA 0.621 nan 4.470 nan 0.000 0.291 286 S C -0.867 173.549 174.600 -0.308 0.000 1.141 286 S CA -3.424 54.788 58.200 0.021 0.000 1.027 286 S CB 0.947 64.130 63.200 -0.030 0.000 1.043 286 S HN -0.087 8.281 8.310 0.096 0.000 0.530 287 P HA -0.224 nan 4.420 nan 0.000 0.216 287 P C 0.930 177.873 177.300 -0.595 0.000 1.153 287 P CA 2.808 65.255 63.100 -1.088 0.000 0.858 287 P CB 0.070 31.478 31.700 -0.486 0.000 0.789 288 E N -3.255 116.769 120.200 -0.294 0.000 2.171 288 E HA -0.298 nan 4.350 nan 0.000 0.197 288 E C 1.138 177.655 176.600 -0.137 0.000 0.997 288 E CA 3.125 59.426 56.400 -0.165 0.000 0.810 288 E CB -1.142 28.496 29.700 -0.103 0.000 0.738 288 E HN 0.232 8.438 8.360 -0.246 0.007 0.467 289 D N -2.061 118.254 120.400 -0.141 0.000 2.240 289 D HA -0.099 nan 4.640 nan 0.000 0.206 289 D C 1.209 177.538 176.300 0.048 0.000 0.963 289 D CA 1.979 55.954 54.000 -0.041 0.000 0.863 289 D CB 0.926 41.726 40.800 -0.000 0.000 0.973 289 D HN -0.303 7.814 8.370 -0.183 0.143 0.501 290 Y N -5.006 115.342 120.300 0.080 0.000 2.458 290 Y HA 0.334 nan 4.550 nan 0.000 0.256 290 Y C -1.081 174.886 175.900 0.112 0.000 1.159 290 Y CA -1.758 56.409 58.100 0.111 0.000 1.261 290 Y CB 0.010 38.617 38.460 0.245 0.000 1.119 290 Y HN -0.354 7.630 8.280 -0.331 0.098 0.524 291 T N 3.983 118.567 114.554 0.051 0.000 2.910 291 T HA 0.186 nan 4.350 nan 0.000 0.323 291 T C -0.290 174.446 174.700 0.060 0.000 1.091 291 T CA -0.116 62.036 62.100 0.086 0.000 0.960 291 T CB -0.609 68.233 68.868 -0.044 0.000 1.024 291 T HN -0.243 7.865 8.240 -0.133 0.053 0.509 292 L N 6.472 127.749 121.223 0.090 0.000 2.455 292 L HA 0.031 nan 4.340 nan 0.000 0.272 292 L C -0.507 176.393 176.870 0.050 0.000 1.174 292 L CA 0.641 55.516 54.840 0.058 0.000 0.869 292 L CB 0.572 42.667 42.059 0.060 0.000 1.130 292 L HN -0.040 8.269 8.230 0.131 0.000 0.474 293 K N 2.951 123.371 120.400 0.034 0.000 2.267 293 K HA 0.681 nan 4.320 nan 0.000 0.246 293 K C -1.673 174.945 176.600 0.029 0.000 0.954 293 K CA -1.043 55.262 56.287 0.029 0.000 0.824 293 K CB 2.985 35.495 32.500 0.017 0.000 1.167 293 K HN -0.166 8.101 8.250 0.028 0.000 0.431 294 V N 1.392 121.323 119.914 0.028 0.000 3.102 294 V HA 0.445 nan 4.120 nan 0.000 0.312 294 V C -1.793 174.314 176.094 0.022 0.000 1.135 294 V CA -1.402 60.914 62.300 0.028 0.000 1.022 294 V CB 4.427 36.270 31.823 0.032 0.000 1.056 294 V HN 0.532 8.640 8.190 0.027 0.099 0.436 295 S N 1.462 117.174 115.700 0.020 0.000 2.619 295 S HA 0.616 nan 4.470 nan 0.000 0.280 295 S C -2.035 172.574 174.600 0.015 0.000 1.150 295 S CA -0.488 57.721 58.200 0.016 0.000 0.978 295 S CB 1.871 65.079 63.200 0.013 0.000 1.041 295 S HN 0.104 8.427 8.310 0.022 0.000 0.485 296 Q N 4.940 124.748 119.800 0.014 0.000 2.289 296 Q HA 0.183 nan 4.340 nan 0.000 0.270 296 Q C -0.622 175.384 176.000 0.010 0.000 1.038 296 Q CA -0.339 55.472 55.803 0.012 0.000 0.812 296 Q CB 3.136 31.883 28.738 0.015 0.000 1.300 296 Q HN 1.017 9.187 8.270 0.013 0.108 0.427 297 A N 6.125 128.949 122.820 0.008 0.000 2.744 297 A HA -0.317 nan 4.320 nan 0.000 0.300 297 A C 0.002 177.590 177.584 0.005 0.000 1.512 297 A CA 0.932 52.973 52.037 0.006 0.000 0.851 297 A CB -1.716 17.288 19.000 0.005 0.000 0.987 297 A HN 0.970 9.125 8.150 0.008 0.000 0.507 298 G N -5.148 103.656 108.800 0.006 0.000 2.130 298 G HA2 -0.282 nan 3.960 nan 0.000 0.216 298 G HA3 -0.282 nan 3.960 nan 0.000 0.216 298 G C -0.936 173.968 174.900 0.006 0.000 0.999 298 G CA -0.339 44.764 45.100 0.005 0.000 0.686 298 G HN 0.175 8.434 8.290 0.007 0.035 0.515 299 K N -0.577 119.827 120.400 0.008 0.000 2.468 299 K HA 0.304 nan 4.320 nan 0.000 0.252 299 K C -2.313 174.294 176.600 0.011 0.000 0.932 299 K CA -1.121 55.171 56.287 0.008 0.000 0.794 299 K CB 2.629 35.134 32.500 0.009 0.000 1.241 299 K HN -0.194 7.941 8.250 0.008 0.120 0.428 300 T N 4.519 119.079 114.554 0.011 0.000 2.929 300 T HA 0.636 nan 4.350 nan 0.000 0.284 300 T C -0.994 173.716 174.700 0.016 0.000 1.014 300 T CA -0.535 61.573 62.100 0.013 0.000 1.051 300 T CB 0.946 69.820 68.868 0.011 0.000 1.028 300 T HN -0.053 8.192 8.240 0.010 0.000 0.485 301 L N 4.476 125.711 121.223 0.020 0.000 2.406 301 L HA 0.395 nan 4.340 nan 0.000 0.272 301 L C -1.330 175.559 176.870 0.031 0.000 0.980 301 L CA -0.698 54.157 54.840 0.025 0.000 0.831 301 L CB 3.228 45.303 42.059 0.027 0.000 1.253 301 L HN 0.876 9.004 8.230 0.021 0.114 0.406 302 c N 4.110 122.730 118.600 0.034 0.000 2.319 302 c HA 0.906 nan 4.570 nan 0.000 0.335 302 c C -1.013 173.114 174.090 0.062 0.000 1.274 302 c CA -0.721 55.634 56.329 0.042 0.000 1.806 302 c CB -0.185 42.346 42.510 0.034 0.000 2.329 302 c HN 0.697 8.945 8.230 0.031 0.000 0.524 303 L N 0.927 122.198 121.223 0.081 0.000 2.479 303 L HA 0.720 nan 4.340 nan 0.000 0.255 303 L C -2.347 174.614 176.870 0.153 0.000 1.026 303 L CA -1.693 53.215 54.840 0.113 0.000 0.842 303 L CB 2.346 44.465 42.059 0.101 0.000 1.444 303 L HN 0.802 9.078 8.230 0.075 0.000 0.409 304 S N -0.532 115.288 115.700 0.200 0.000 2.568 304 S HA -0.087 nan 4.470 nan 0.000 0.282 304 S C 0.949 175.680 174.600 0.219 0.000 1.338 304 S CA 0.810 59.163 58.200 0.255 0.000 1.045 304 S CB 0.863 64.213 63.200 0.251 0.000 0.873 304 S HN 0.281 8.715 8.310 0.208 0.000 0.516 305 G N 3.027 111.992 108.800 0.274 0.000 3.189 305 G HA2 0.343 nan 3.960 nan 0.000 0.225 305 G HA3 0.343 nan 3.960 nan 0.000 0.225 305 G C -1.297 173.576 174.900 -0.045 0.000 1.159 305 G CA -0.433 44.738 45.100 0.118 0.000 0.763 305 G HN -0.008 8.541 8.290 0.432 0.000 0.549 306 F N 0.205 120.162 119.950 0.013 0.000 2.399 306 F HA 0.605 nan 4.527 nan 0.000 0.328 306 F C -1.347 174.400 175.800 -0.089 0.000 1.084 306 F CA 0.021 57.990 58.000 -0.052 0.000 1.053 306 F CB 2.171 41.108 39.000 -0.104 0.000 1.209 306 F HN -0.854 7.596 8.300 0.360 0.066 0.502 307 M N 3.633 123.236 119.600 0.005 0.000 2.259 307 M HA 0.329 nan 4.480 nan 0.000 0.304 307 M C -1.996 174.233 176.300 -0.117 0.000 1.019 307 M CA -2.236 53.028 55.300 -0.059 0.000 0.922 307 M CB 3.920 36.467 32.600 -0.089 0.000 1.600 307 M HN 0.822 9.105 8.290 -0.010 0.000 0.433 308 G N 5.037 113.761 108.800 -0.126 0.000 2.457 308 G HA2 0.377 nan 3.960 nan 0.000 0.316 308 G HA3 0.377 nan 3.960 nan 0.000 0.316 308 G C -1.685 173.132 174.900 -0.138 0.000 1.030 308 G CA -0.341 44.660 45.100 -0.165 0.000 1.073 308 G HN 0.236 8.469 8.290 -0.095 0.000 0.430 309 M N 5.502 124.994 119.600 -0.180 0.000 2.284 309 M HA 0.200 nan 4.480 nan 0.000 0.281 309 M C -2.066 174.131 176.300 -0.171 0.000 1.083 309 M CA 0.105 55.318 55.300 -0.145 0.000 0.965 309 M CB 3.957 36.480 32.600 -0.128 0.000 1.717 309 M HN -0.043 8.099 8.290 -0.247 0.000 0.479 310 D N 6.235 126.557 120.400 -0.130 0.000 2.313 310 D HA 0.135 nan 4.640 nan 0.000 0.239 310 D C -0.947 175.292 176.300 -0.102 0.000 1.142 310 D CA 0.002 53.927 54.000 -0.125 0.000 0.847 310 D CB 0.608 41.352 40.800 -0.094 0.000 1.082 310 D HN 0.141 8.449 8.370 -0.104 0.000 0.480 311 I N 4.927 125.430 120.570 -0.111 0.000 2.347 311 I HA 0.194 nan 4.170 nan 0.000 0.294 311 I C -1.863 174.220 176.117 -0.056 0.000 1.090 311 I CA -3.591 57.657 61.300 -0.087 0.000 1.314 311 I CB -0.581 37.355 38.000 -0.107 0.000 1.423 311 I HN 0.103 8.230 8.210 -0.138 0.000 0.503 312 P HA 0.196 nan 4.420 nan 0.000 0.267 312 P C -1.609 175.685 177.300 -0.011 0.000 1.209 312 P CA -1.106 61.980 63.100 -0.023 0.000 0.763 312 P CB -0.278 31.412 31.700 -0.018 0.000 0.816 313 P HA 0.106 nan 4.420 nan 0.000 0.272 313 P C -1.331 175.975 177.300 0.009 0.000 1.254 313 P CA -0.588 62.514 63.100 0.004 0.000 0.795 313 P CB -1.033 30.668 31.700 0.002 0.000 1.022 314 P HA 0.125 nan 4.420 nan 0.000 0.245 314 P C -0.337 176.980 177.300 0.028 0.000 1.212 314 P CA 0.703 63.812 63.100 0.016 0.000 0.774 314 P CB 0.571 32.278 31.700 0.011 0.000 0.999 315 S N -1.464 114.262 115.700 0.042 0.000 2.371 315 S HA -0.109 nan 4.470 nan 0.000 0.221 315 S C 1.234 175.858 174.600 0.039 0.000 1.036 315 S CA 0.489 58.734 58.200 0.074 0.000 0.965 315 S CB 0.407 63.691 63.200 0.140 0.000 0.845 315 S HN -0.084 8.187 8.310 0.039 0.062 0.475 316 G N 1.931 110.738 108.800 0.012 0.000 2.562 316 G HA2 0.234 nan 3.960 nan 0.000 0.275 316 G HA3 0.234 nan 3.960 nan 0.000 0.275 316 G C -2.837 172.062 174.900 -0.002 0.000 1.196 316 G CA -2.489 42.602 45.100 -0.015 0.000 0.908 316 G HN -0.894 7.405 8.290 0.016 0.000 0.524 317 P HA -0.028 nan 4.420 nan 0.000 0.271 317 P C -1.841 175.456 177.300 -0.005 0.000 1.220 317 P CA 0.627 63.714 63.100 -0.023 0.000 0.768 317 P CB 0.527 32.224 31.700 -0.004 0.000 0.848 318 L N 1.572 122.764 121.223 -0.051 0.000 2.434 318 L HA 0.482 nan 4.340 nan 0.000 0.260 318 L C -0.838 175.995 176.870 -0.062 0.000 0.983 318 L CA -1.213 53.617 54.840 -0.017 0.000 0.820 318 L CB 3.981 45.996 42.059 -0.074 0.000 1.361 318 L HN -0.120 8.045 8.230 -0.108 0.000 0.410 319 W N 1.769 122.999 121.300 -0.118 0.000 2.391 319 W HA 0.235 nan 4.660 nan 0.000 0.311 319 W C -0.988 175.441 176.519 -0.149 0.000 1.087 319 W CA -0.645 56.627 57.345 -0.121 0.000 1.209 319 W CB 2.156 31.541 29.460 -0.124 0.000 1.273 319 W HN 0.316 8.656 8.180 0.267 0.000 0.482 320 I N 4.440 125.014 120.570 0.008 0.000 2.312 320 I HA 0.223 nan 4.170 nan 0.000 0.290 320 I C -0.995 175.092 176.117 -0.049 0.000 1.008 320 I CA -0.760 60.506 61.300 -0.057 0.000 1.226 320 I CB 0.523 38.452 38.000 -0.118 0.000 1.371 320 I HN 0.293 8.363 8.210 -0.048 0.111 0.468 321 L N 9.117 130.293 121.223 -0.078 0.000 2.334 321 L HA 0.297 nan 4.340 nan 0.000 0.286 321 L C -0.507 176.326 176.870 -0.061 0.000 1.108 321 L CA -1.015 53.736 54.840 -0.149 0.000 0.875 321 L CB -1.800 40.037 42.059 -0.371 0.000 1.246 321 L HN 0.502 8.693 8.230 -0.065 0.000 0.439 322 G N 2.233 111.005 108.800 -0.047 0.000 2.508 322 G HA2 0.122 nan 3.960 nan 0.000 0.278 322 G HA3 0.122 nan 3.960 nan 0.000 0.278 322 G C -0.208 174.715 174.900 0.038 0.000 1.389 322 G CA -0.868 44.219 45.100 -0.022 0.000 1.050 322 G HN -0.348 7.894 8.290 -0.080 0.000 0.522 323 D N -1.747 118.660 120.400 0.010 0.000 2.350 323 D HA -0.223 nan 4.640 nan 0.000 0.216 323 D C 2.531 178.859 176.300 0.047 0.000 0.968 323 D CA 2.308 56.324 54.000 0.027 0.000 0.894 323 D CB -0.307 40.485 40.800 -0.014 0.000 0.909 323 D HN -0.257 8.101 8.370 -0.020 0.000 0.520 324 V N 0.138 120.078 119.914 0.044 0.000 2.594 324 V HA -0.308 nan 4.120 nan 0.000 0.253 324 V C 0.446 176.610 176.094 0.117 0.000 1.069 324 V CA 3.570 65.903 62.300 0.054 0.000 1.082 324 V CB -0.837 30.995 31.823 0.015 0.000 0.680 324 V HN -0.620 7.534 8.190 0.016 0.046 0.469 325 F N -1.616 118.333 119.950 -0.001 0.000 2.243 325 F HA -0.050 nan 4.527 nan 0.000 0.287 325 F C 1.601 177.463 175.800 0.104 0.000 1.067 325 F CA 2.240 60.267 58.000 0.045 0.000 1.304 325 F CB 2.269 41.240 39.000 -0.048 0.000 1.087 325 F HN -0.745 7.568 8.300 0.230 0.125 0.513 326 I N -1.088 119.688 120.570 0.344 0.000 2.264 326 I HA -0.540 nan 4.170 nan 0.000 0.248 326 I C 2.407 178.580 176.117 0.094 0.000 1.111 326 I CA 3.496 64.946 61.300 0.250 0.000 1.382 326 I CB -0.556 37.570 38.000 0.210 0.000 1.060 326 I HN -0.082 8.351 8.210 0.371 0.000 0.418 327 G N -2.623 106.196 108.800 0.030 0.000 2.479 327 G HA2 -0.268 nan 3.960 nan 0.000 0.220 327 G HA3 -0.268 nan 3.960 nan 0.000 0.220 327 G C 1.022 175.862 174.900 -0.099 0.000 1.115 327 G CA 1.479 46.558 45.100 -0.035 0.000 0.757 327 G HN 0.180 8.372 8.290 0.046 0.125 0.560 328 R N 0.641 121.057 120.500 -0.140 0.000 2.127 328 R HA -0.032 nan 4.340 nan 0.000 0.217 328 R C -0.725 175.262 176.300 -0.522 0.000 1.074 328 R CA 1.529 57.416 56.100 -0.356 0.000 0.991 328 R CB 1.199 31.222 30.300 -0.462 0.000 0.895 328 R HN -0.497 7.560 8.270 -0.090 0.159 0.450 329 Y N -4.731 115.497 120.300 -0.121 0.000 2.376 329 Y HA 0.333 nan 4.550 nan 0.000 0.340 329 Y C -0.918 175.092 175.900 0.183 0.000 0.965 329 Y CA -2.475 55.642 58.100 0.028 0.000 1.078 329 Y CB 1.899 40.328 38.460 -0.051 0.000 1.193 329 Y HN -0.785 7.426 8.280 0.049 0.099 0.452 330 Y N 6.210 126.658 120.300 0.246 0.000 2.729 330 Y HA -0.124 nan 4.550 nan 0.000 0.331 330 Y C -1.367 174.629 175.900 0.161 0.000 1.208 330 Y CA 0.348 58.584 58.100 0.228 0.000 1.521 330 Y CB -0.245 38.384 38.460 0.282 0.000 1.233 330 Y HN 0.348 8.985 8.280 0.470 -0.075 0.539 331 T N 9.567 124.026 114.554 -0.159 0.000 2.779 331 T HA 0.397 nan 4.350 nan 0.000 0.280 331 T C -1.943 172.329 174.700 -0.714 0.000 0.987 331 T CA -0.400 61.451 62.100 -0.415 0.000 0.966 331 T CB 1.569 70.336 68.868 -0.168 0.000 0.933 331 T HN -0.212 8.066 8.240 0.063 0.000 0.442 332 V N 5.998 125.349 119.914 -0.938 0.000 2.417 332 V HA 0.757 nan 4.120 nan 0.000 0.291 332 V C -1.381 174.079 176.094 -1.057 0.000 1.024 332 V CA -1.205 60.624 62.300 -0.786 0.000 0.861 332 V CB 1.891 33.407 31.823 -0.512 0.000 0.985 332 V HN 0.781 8.379 8.190 -0.987 0.000 0.436 333 F N 7.674 127.088 119.950 -0.894 0.000 2.388 333 F HA 0.464 nan 4.527 nan 0.000 0.358 333 F C -1.753 173.402 175.800 -1.075 0.000 1.122 333 F CA -1.411 55.761 58.000 -1.381 0.000 1.056 333 F CB 1.821 39.539 39.000 -2.138 0.000 1.155 333 F HN 0.796 8.640 8.300 -0.759 0.000 0.461 334 D N 3.778 123.934 120.400 -0.406 0.000 2.381 334 D HA 0.407 nan 4.640 nan 0.000 0.235 334 D C 0.237 176.707 176.300 0.284 0.000 1.068 334 D CA -2.135 51.816 54.000 -0.083 0.000 0.832 334 D CB 2.147 42.867 40.800 -0.134 0.000 1.101 334 D HN 0.261 8.426 8.370 -0.342 0.000 0.515 335 R N 5.221 125.890 120.500 0.281 0.000 2.173 335 R HA 0.014 nan 4.340 nan 0.000 0.208 335 R C 1.383 177.805 176.300 0.204 0.000 1.035 335 R CA 1.290 57.575 56.100 0.309 0.000 1.004 335 R CB -0.101 30.419 30.300 0.366 0.000 0.917 335 R HN 0.515 8.896 8.270 0.184 0.000 0.462 336 D N -0.760 119.733 120.400 0.155 0.000 2.097 336 D HA -0.095 nan 4.640 nan 0.000 0.195 336 D C 0.796 177.137 176.300 0.068 0.000 0.989 336 D CA 2.584 56.642 54.000 0.096 0.000 0.827 336 D CB 0.252 41.089 40.800 0.061 0.000 0.966 336 D HN -0.237 8.358 8.370 0.160 -0.129 0.456 337 N N -4.189 114.538 118.700 0.045 0.000 2.254 337 N HA 0.093 nan 4.740 nan 0.000 0.190 337 N C -1.013 174.533 175.510 0.061 0.000 1.107 337 N CA -0.045 53.015 53.050 0.016 0.000 0.869 337 N CB 1.482 39.926 38.487 -0.072 0.000 0.983 337 N HN -0.636 8.189 8.380 0.038 -0.422 0.487 338 N N -2.165 116.626 118.700 0.151 0.000 2.699 338 N HA -0.367 nan 4.740 nan 0.000 0.257 338 N C -1.894 173.745 175.510 0.215 0.000 1.077 338 N CA 1.380 54.567 53.050 0.228 0.000 0.702 338 N CB -1.524 37.043 38.487 0.133 0.000 0.886 338 N HN -0.202 8.189 8.380 0.181 0.098 0.549 339 R N -6.640 114.012 120.500 0.253 0.000 2.795 339 R HA 0.849 nan 4.340 nan 0.000 0.268 339 R C -2.483 173.896 176.300 0.131 0.000 1.041 339 R CA -1.338 54.861 56.100 0.164 0.000 0.927 339 R CB 3.844 34.153 30.300 0.016 0.000 1.235 339 R HN -0.280 8.177 8.270 0.312 0.000 0.463 340 V N -1.610 118.304 119.914 -0.000 0.000 2.623 340 V HA 0.638 nan 4.120 nan 0.000 0.304 340 V C -1.402 174.362 176.094 -0.549 0.000 1.054 340 V CA -1.086 60.972 62.300 -0.403 0.000 0.882 340 V CB 3.244 34.804 31.823 -0.439 0.000 1.002 340 V HN 0.362 8.582 8.190 0.051 0.000 0.424 341 G N 4.350 112.713 108.800 -0.729 0.000 2.448 341 G HA2 0.924 nan 3.960 nan 0.000 0.324 341 G HA3 0.924 nan 3.960 nan 0.000 0.324 341 G C -2.778 171.444 174.900 -1.130 0.000 1.203 341 G CA -1.804 42.683 45.100 -1.022 0.000 0.954 341 G HN 0.454 8.308 8.290 -0.728 0.000 0.480 342 F N 0.336 120.058 119.950 -0.380 0.000 2.563 342 F HA 0.854 nan 4.527 nan 0.000 0.316 342 F C -1.921 173.843 175.800 -0.059 0.000 1.076 342 F CA -2.037 55.852 58.000 -0.185 0.000 0.921 342 F CB 4.143 43.053 39.000 -0.150 0.000 1.209 342 F HN 0.226 8.296 8.300 -0.383 0.000 0.462 343 A N 0.139 123.117 122.820 0.263 0.000 2.572 343 A HA 0.531 nan 4.320 nan 0.000 0.295 343 A C -2.488 175.338 177.584 0.404 0.000 1.072 343 A CA -1.513 50.666 52.037 0.237 0.000 0.691 343 A CB 3.514 22.500 19.000 -0.024 0.000 1.291 343 A HN 0.472 8.821 8.150 0.332 0.000 0.404 344 E N 1.444 121.844 120.200 0.333 0.000 2.493 344 E HA -0.176 nan 4.350 nan 0.000 0.255 344 E C -0.726 176.015 176.600 0.235 0.000 0.999 344 E CA -0.288 56.240 56.400 0.214 0.000 0.934 344 E CB 0.890 30.669 29.700 0.131 0.000 0.940 344 E HN 0.499 9.027 8.360 0.279 0.000 0.473 345 A N 6.404 129.322 122.820 0.162 0.000 2.524 345 A HA -0.117 nan 4.320 nan 0.000 0.250 345 A C -1.240 176.472 177.584 0.212 0.000 1.078 345 A CA -0.196 51.993 52.037 0.252 0.000 0.761 345 A CB 0.040 19.120 19.000 0.132 0.000 1.012 345 A HN -0.117 8.035 8.150 0.002 0.000 0.500 346 A N 0.000 122.982 122.820 0.270 0.000 2.254 346 A HA 0.000 nan 4.320 nan 0.000 0.244 346 A CA 0.000 52.136 52.037 0.165 0.000 0.836 346 A CB 0.000 19.029 19.000 0.049 0.000 0.831 346 A HN 0.000 8.212 8.150 0.314 0.127 0.486