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 1lyb_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 0.000 174.906 174.900 0.010 0.000 0.946 106 G CA 0.000 45.106 45.100 0.011 0.000 0.502 107 G N -1.539 107.264 108.800 0.004 0.000 2.509 107 G HA2 0.771 nan 3.960 nan 0.000 0.269 107 G HA3 0.771 nan 3.960 nan 0.000 0.269 107 G C -0.643 174.256 174.900 -0.001 0.000 1.416 107 G CA -0.037 45.064 45.100 0.001 0.000 1.052 107 G HN 1.630 9.922 8.290 0.003 0.000 0.542 108 V N -3.427 116.482 119.914 -0.008 0.000 2.876 108 V HA 0.298 nan 4.120 nan 0.000 0.312 108 V C -0.992 175.090 176.094 -0.020 0.000 1.085 108 V CA -1.391 60.901 62.300 -0.014 0.000 0.945 108 V CB 2.932 34.745 31.823 -0.018 0.000 1.017 108 V HN -0.120 8.065 8.190 -0.009 0.000 0.428 109 K N 3.353 123.740 120.400 -0.022 0.000 2.464 109 K HA 0.324 nan 4.320 nan 0.000 0.252 109 K C -1.612 174.972 176.600 -0.026 0.000 1.000 109 K CA -1.155 55.119 56.287 -0.022 0.000 0.951 109 K CB 0.267 32.758 32.500 -0.017 0.000 1.183 109 K HN 0.218 8.454 8.250 -0.022 0.000 0.445 110 V N 4.688 124.584 119.914 -0.030 0.000 2.461 110 V HA 0.001 nan 4.120 nan 0.000 0.275 110 V C -0.417 175.667 176.094 -0.016 0.000 1.047 110 V CA -0.434 61.847 62.300 -0.031 0.000 0.955 110 V CB 0.126 31.929 31.823 -0.034 0.000 0.988 110 V HN 0.388 8.558 8.190 -0.032 0.000 0.471 111 E N 7.073 127.267 120.200 -0.010 0.000 2.249 111 E HA 0.314 nan 4.350 nan 0.000 0.263 111 E C -0.773 175.836 176.600 0.014 0.000 0.950 111 E CA -1.275 55.127 56.400 0.003 0.000 0.827 111 E CB 2.532 32.231 29.700 -0.001 0.000 1.220 111 E HN -0.073 8.588 8.360 -0.015 -0.310 0.411 112 R N -2.198 118.320 120.500 0.028 0.000 3.416 112 R HA -0.293 nan 4.340 nan 0.000 0.263 112 R C -1.049 175.280 176.300 0.049 0.000 1.053 112 R CA 0.391 56.513 56.100 0.035 0.000 0.705 112 R CB -1.633 28.677 30.300 0.017 0.000 1.124 112 R HN 0.226 8.514 8.270 0.030 0.000 0.444 113 Q N -0.978 118.871 119.800 0.083 0.000 2.243 113 Q HA 0.066 nan 4.340 nan 0.000 0.252 113 Q C -0.827 175.285 176.000 0.187 0.000 0.909 113 Q CA -0.224 55.646 55.803 0.113 0.000 0.922 113 Q CB 1.225 30.026 28.738 0.104 0.000 1.215 113 Q HN -0.343 7.982 8.270 0.091 0.000 0.427 114 V N 5.205 125.193 119.914 0.124 0.000 2.539 114 V HA 0.280 nan 4.120 nan 0.000 0.292 114 V C -0.950 175.214 176.094 0.116 0.000 1.045 114 V CA -0.158 62.166 62.300 0.040 0.000 0.945 114 V CB 0.755 32.564 31.823 -0.023 0.000 0.993 114 V HN 0.343 8.587 8.190 0.090 0.000 0.464 115 F N 2.934 122.877 119.950 -0.011 0.000 2.693 115 F HA 0.297 nan 4.527 nan 0.000 0.309 115 F C -0.921 174.871 175.800 -0.014 0.000 1.129 115 F CA -1.260 56.732 58.000 -0.013 0.000 0.948 115 F CB 1.561 40.553 39.000 -0.015 0.000 1.315 115 F HN -0.229 7.718 8.300 -0.587 0.000 0.447 116 G N -0.269 108.566 108.800 0.058 0.000 2.372 116 G HA2 0.030 nan 3.960 nan 0.000 0.283 116 G HA3 0.030 nan 3.960 nan 0.000 0.283 116 G C -0.393 174.544 174.900 0.062 0.000 1.177 116 G CA -0.457 44.627 45.100 -0.027 0.000 0.842 116 G HN 0.175 8.575 8.290 0.183 0.000 0.503 117 E N 2.525 122.701 120.200 -0.039 0.000 2.055 117 E HA 0.001 nan 4.350 nan 0.000 0.274 117 E C -0.887 175.717 176.600 0.007 0.000 0.949 117 E CA -0.805 55.612 56.400 0.029 0.000 0.775 117 E CB 0.997 30.685 29.700 -0.020 0.000 1.097 117 E HN 0.239 8.528 8.360 -0.119 0.000 0.404 118 A N 4.101 126.932 122.820 0.017 0.000 2.362 118 A HA 0.199 nan 4.320 nan 0.000 0.276 118 A C 0.318 177.899 177.584 -0.004 0.000 1.153 118 A CA 0.338 52.370 52.037 -0.007 0.000 0.813 118 A CB 0.489 19.467 19.000 -0.036 0.000 1.081 118 A HN 0.415 8.588 8.150 0.039 0.000 0.507 119 T N -0.326 114.226 114.554 -0.003 0.000 2.969 119 T HA 0.068 nan 4.350 nan 0.000 0.250 119 T C 0.357 175.061 174.700 0.007 0.000 1.021 119 T CA 0.452 62.553 62.100 0.002 0.000 1.003 119 T CB 0.508 69.376 68.868 -0.000 0.000 1.040 119 T HN 0.419 8.656 8.240 -0.005 0.000 0.492 120 K N 0.291 120.698 120.400 0.011 0.000 2.427 120 K HA 0.418 nan 4.320 nan 0.000 0.252 120 K C -1.881 174.740 176.600 0.035 0.000 0.931 120 K CA -0.530 55.771 56.287 0.023 0.000 0.793 120 K CB 3.026 35.540 32.500 0.024 0.000 1.211 120 K HN -0.145 8.109 8.250 0.007 0.000 0.426 121 Q N 2.002 121.837 119.800 0.059 0.000 2.878 121 Q HA 0.250 nan 4.340 nan 0.000 0.232 121 Q C -2.575 173.510 176.000 0.142 0.000 0.893 121 Q CA -1.850 54.022 55.803 0.115 0.000 0.742 121 Q CB 0.792 29.593 28.738 0.105 0.000 1.354 121 Q HN 0.058 8.361 8.270 0.055 0.000 0.466 122 P HA 0.076 nan 4.420 nan 0.000 0.275 122 P C -0.102 177.241 177.300 0.071 0.000 1.227 122 P CA -0.441 62.708 63.100 0.081 0.000 0.781 122 P CB 0.367 32.103 31.700 0.060 0.000 0.906 123 G N 1.651 110.473 108.800 0.036 0.000 2.730 123 G HA2 -0.279 nan 3.960 nan 0.000 0.686 123 G HA3 -0.279 nan 3.960 nan 0.000 0.686 123 G C 0.860 175.750 174.900 -0.017 0.000 1.343 123 G CA -0.856 44.245 45.100 0.002 0.000 0.826 123 G HN -0.289 8.022 8.290 0.035 0.000 0.582 124 I N 0.626 121.172 120.570 -0.040 0.000 2.145 124 I HA -0.385 nan 4.170 nan 0.000 0.244 124 I C 1.901 177.956 176.117 -0.103 0.000 1.075 124 I CA 2.144 63.409 61.300 -0.058 0.000 1.332 124 I CB -0.553 37.413 38.000 -0.056 0.000 1.033 124 I HN 0.319 8.508 8.210 -0.036 0.000 0.410 125 T N 0.343 114.788 114.554 -0.182 0.000 2.653 125 T HA -0.348 nan 4.350 nan 0.000 0.268 125 T C 1.699 176.162 174.700 -0.396 0.000 1.035 125 T CA 3.174 65.079 62.100 -0.326 0.000 1.154 125 T CB -0.210 68.372 68.868 -0.476 0.000 0.862 125 T HN 0.043 8.185 8.240 -0.164 0.000 0.441 126 F N -2.727 117.186 119.950 -0.063 0.000 2.710 126 F HA 0.047 nan 4.527 nan 0.000 0.298 126 F C 1.887 177.598 175.800 -0.148 0.000 1.137 126 F CA 0.674 58.600 58.000 -0.123 0.000 1.444 126 F CB -0.233 38.738 39.000 -0.049 0.000 1.111 126 F HN -0.679 7.523 8.300 -0.165 0.000 0.580 127 I N 0.260 120.842 120.570 0.020 0.000 2.233 127 I HA -0.353 nan 4.170 nan 0.000 0.243 127 I C 0.761 176.842 176.117 -0.059 0.000 1.093 127 I CA 2.761 64.053 61.300 -0.014 0.000 1.380 127 I CB -0.163 37.829 38.000 -0.013 0.000 1.067 127 I HN -0.321 7.757 8.210 -0.003 0.131 0.413 128 A N -2.965 119.805 122.820 -0.083 0.000 2.067 128 A HA -0.114 nan 4.320 nan 0.000 0.219 128 A C -0.739 176.765 177.584 -0.135 0.000 1.158 128 A CA 0.820 52.802 52.037 -0.093 0.000 0.661 128 A CB 0.285 19.232 19.000 -0.089 0.000 0.801 128 A HN -0.540 7.558 8.150 -0.086 0.000 0.452 129 A N -2.331 120.348 122.820 -0.235 0.000 2.371 129 A HA 0.141 nan 4.320 nan 0.000 0.257 129 A C 0.230 177.614 177.584 -0.334 0.000 1.089 129 A CA -0.398 51.395 52.037 -0.407 0.000 0.794 129 A CB 0.430 18.835 19.000 -0.992 0.000 1.029 129 A HN -0.742 7.216 8.150 -0.218 0.062 0.488 130 K N 1.156 121.448 120.400 -0.180 0.000 2.365 130 K HA -0.146 nan 4.320 nan 0.000 0.199 130 K C -1.297 175.315 176.600 0.020 0.000 1.045 130 K CA 0.924 57.189 56.287 -0.037 0.000 0.962 130 K CB -0.053 32.482 32.500 0.057 0.000 0.759 130 K HN 0.394 8.582 8.250 -0.104 0.000 0.469 131 F N -4.727 115.261 119.950 0.064 0.000 2.397 131 F HA 0.231 nan 4.527 nan 0.000 0.331 131 F C -0.504 175.325 175.800 0.048 0.000 1.090 131 F CA -1.763 56.269 58.000 0.053 0.000 1.065 131 F CB 1.049 40.088 39.000 0.064 0.000 1.184 131 F HN -0.699 7.203 8.300 -0.545 0.070 0.499 132 D N 1.067 121.610 120.400 0.237 0.000 2.120 132 D HA -0.067 nan 4.640 nan 0.000 0.202 132 D C 0.286 176.680 176.300 0.155 0.000 0.972 132 D CA 1.116 55.190 54.000 0.124 0.000 0.837 132 D CB 0.496 41.338 40.800 0.070 0.000 0.989 132 D HN 0.400 8.915 8.370 0.243 0.000 0.469 133 G N -1.638 107.289 108.800 0.212 0.000 2.911 133 G HA2 0.096 nan 3.960 nan 0.000 0.299 133 G HA3 0.096 nan 3.960 nan 0.000 0.299 133 G C -2.105 172.829 174.900 0.058 0.000 1.283 133 G CA -0.138 45.031 45.100 0.115 0.000 0.805 133 G HN -0.470 7.954 8.290 0.225 0.000 0.548 134 I N -0.575 119.979 120.570 -0.026 0.000 2.619 134 I HA 0.204 nan 4.170 nan 0.000 0.292 134 I C -0.885 175.203 176.117 -0.049 0.000 1.100 134 I CA -0.192 61.054 61.300 -0.091 0.000 1.043 134 I CB 3.215 41.166 38.000 -0.082 0.000 1.239 134 I HN 0.174 8.377 8.210 -0.012 0.000 0.420 135 L N 6.761 127.950 121.223 -0.058 0.000 2.353 135 L HA 0.511 nan 4.340 nan 0.000 0.270 135 L C -0.794 176.051 176.870 -0.041 0.000 1.003 135 L CA -0.309 54.507 54.840 -0.041 0.000 0.862 135 L CB 0.694 42.721 42.059 -0.053 0.000 1.221 135 L HN 0.210 8.392 8.230 -0.080 0.000 0.430 136 G N 3.287 112.076 108.800 -0.019 0.000 2.403 136 G HA2 0.121 nan 3.960 nan 0.000 0.259 136 G HA3 0.121 nan 3.960 nan 0.000 0.259 136 G C -1.135 173.751 174.900 -0.022 0.000 1.244 136 G CA -0.467 44.630 45.100 -0.005 0.000 0.849 136 G HN 0.204 8.491 8.290 -0.005 0.000 0.532 137 M N 2.021 121.609 119.600 -0.021 0.000 2.785 137 M HA 0.190 nan 4.480 nan 0.000 0.374 137 M C -1.128 175.262 176.300 0.149 0.000 1.221 137 M CA -0.938 54.321 55.300 -0.068 0.000 0.912 137 M CB 0.708 33.139 32.600 -0.282 0.000 1.355 137 M HN 0.169 8.467 8.290 0.013 0.000 0.513 138 A N -1.078 121.842 122.820 0.167 0.000 2.247 138 A HA 0.558 nan 4.320 nan 0.000 0.313 138 A C -0.791 176.811 177.584 0.030 0.000 1.109 138 A CA -1.029 51.140 52.037 0.220 0.000 0.890 138 A CB 1.192 20.318 19.000 0.211 0.000 1.239 138 A HN -0.519 7.691 8.150 0.100 0.000 0.506 139 Y N -1.554 118.680 120.300 -0.110 0.000 2.607 139 Y HA -0.217 nan 4.550 nan 0.000 0.348 139 Y C -0.072 175.781 175.900 -0.078 0.000 1.261 139 Y CA 0.478 58.501 58.100 -0.129 0.000 1.480 139 Y CB -0.839 37.476 38.460 -0.241 0.000 1.358 139 Y HN -0.434 7.906 8.280 0.100 0.000 0.630 140 P HA -0.230 nan 4.420 nan 0.000 0.219 140 P C 0.991 178.301 177.300 0.017 0.000 1.146 140 P CA 2.397 65.530 63.100 0.056 0.000 0.808 140 P CB 0.047 31.781 31.700 0.057 0.000 0.779 141 R N -0.859 119.642 120.500 0.001 0.000 2.119 141 R HA -0.242 nan 4.340 nan 0.000 0.246 141 R C 1.099 177.353 176.300 -0.076 0.000 1.146 141 R CA 2.438 58.506 56.100 -0.053 0.000 0.962 141 R CB -0.507 29.733 30.300 -0.101 0.000 0.863 141 R HN 0.328 8.587 8.270 0.038 0.034 0.442 142 I N -7.510 112.996 120.570 -0.107 0.000 3.855 142 I HA 0.221 nan 4.170 nan 0.000 0.327 142 I C -0.382 175.702 176.117 -0.055 0.000 1.359 142 I CA -0.776 60.449 61.300 -0.125 0.000 1.142 142 I CB -0.809 37.020 38.000 -0.286 0.000 1.041 142 I HN -0.718 7.411 8.210 -0.095 0.024 0.403 143 S N 2.505 118.189 115.700 -0.028 0.000 2.548 143 S HA -0.002 nan 4.470 nan 0.000 0.277 143 S C 0.263 174.861 174.600 -0.002 0.000 1.315 143 S CA -0.248 57.950 58.200 -0.004 0.000 1.050 143 S CB 1.159 64.362 63.200 0.005 0.000 0.918 143 S HN -0.592 7.615 8.310 -0.028 0.085 0.497 144 V N 4.678 124.595 119.914 0.006 0.000 2.686 144 V HA -0.034 nan 4.120 nan 0.000 0.295 144 V C 0.429 176.523 176.094 -0.000 0.000 1.055 144 V CA 1.020 63.323 62.300 0.005 0.000 1.050 144 V CB 0.222 32.052 31.823 0.011 0.000 0.984 144 V HN 0.518 8.715 8.190 0.012 0.000 0.482 145 N N 1.843 120.541 118.700 -0.004 0.000 2.714 145 N HA -0.391 nan 4.740 nan 0.000 0.250 145 N C -0.775 174.731 175.510 -0.008 0.000 1.117 145 N CA 0.992 54.037 53.050 -0.008 0.000 0.719 145 N CB -1.341 37.138 38.487 -0.014 0.000 1.081 145 N HN 0.567 8.946 8.380 -0.003 0.000 0.557 146 N N -5.578 113.119 118.700 -0.005 0.000 2.686 146 N HA -0.366 nan 4.740 nan 0.000 0.249 146 N C -0.174 175.336 175.510 -0.000 0.000 1.082 146 N CA 1.291 54.340 53.050 -0.003 0.000 0.725 146 N CB -0.369 38.115 38.487 -0.005 0.000 1.009 146 N HN -0.280 8.053 8.380 -0.005 0.044 0.545 147 V N -2.066 117.849 119.914 0.001 0.000 2.715 147 V HA -0.112 nan 4.120 nan 0.000 0.299 147 V C 0.061 176.163 176.094 0.013 0.000 1.054 147 V CA 0.526 62.829 62.300 0.005 0.000 1.077 147 V CB 0.985 32.811 31.823 0.005 0.000 0.972 147 V HN -0.802 7.370 8.190 0.001 0.019 0.484 148 L N 7.359 128.591 121.223 0.015 0.000 2.369 148 L HA 0.309 nan 4.340 nan 0.000 0.279 148 L C -1.794 175.092 176.870 0.026 0.000 1.108 148 L CA -2.862 51.989 54.840 0.019 0.000 0.852 148 L CB -0.059 42.009 42.059 0.014 0.000 1.169 148 L HN 0.082 8.319 8.230 0.013 0.000 0.452 149 P HA -0.083 nan 4.420 nan 0.000 0.269 149 P C 0.028 177.347 177.300 0.032 0.000 1.211 149 P CA -0.222 62.898 63.100 0.034 0.000 0.781 149 P CB 0.423 32.147 31.700 0.039 0.000 0.877 150 V N 1.498 121.428 119.914 0.026 0.000 2.220 150 V HA -0.436 nan 4.120 nan 0.000 0.246 150 V C 1.943 178.051 176.094 0.023 0.000 1.049 150 V CA 4.893 67.202 62.300 0.014 0.000 1.003 150 V CB -0.268 31.554 31.823 -0.002 0.000 0.634 150 V HN 0.588 8.791 8.190 0.021 0.000 0.444 151 F N -2.018 117.846 119.950 -0.143 0.000 2.192 151 F HA -0.473 nan 4.527 nan 0.000 0.301 151 F C 1.238 177.001 175.800 -0.062 0.000 1.079 151 F CA 3.860 61.770 58.000 -0.150 0.000 1.303 151 F CB -0.246 38.588 39.000 -0.276 0.000 1.024 151 F HN 0.064 8.430 8.300 0.110 0.000 0.494 152 D N -1.205 119.234 120.400 0.065 0.000 2.117 152 D HA -0.371 nan 4.640 nan 0.000 0.198 152 D C 2.405 178.674 176.300 -0.052 0.000 0.982 152 D CA 4.249 58.259 54.000 0.018 0.000 0.828 152 D CB -0.363 40.463 40.800 0.044 0.000 0.967 152 D HN -0.659 7.645 8.370 0.095 0.123 0.464 153 N N 0.133 118.806 118.700 -0.045 0.000 2.309 153 N HA -0.183 nan 4.740 nan 0.000 0.182 153 N C 2.275 177.725 175.510 -0.101 0.000 1.018 153 N CA 2.431 55.449 53.050 -0.052 0.000 0.876 153 N CB 0.194 38.666 38.487 -0.025 0.000 0.972 153 N HN -0.038 8.254 8.380 -0.020 0.076 0.434 154 L N 0.242 121.357 121.223 -0.179 0.000 2.095 154 L HA -0.211 nan 4.340 nan 0.000 0.204 154 L C 1.244 177.942 176.870 -0.287 0.000 1.080 154 L CA 3.361 58.053 54.840 -0.246 0.000 0.759 154 L CB 0.005 41.856 42.059 -0.346 0.000 0.914 154 L HN 0.066 8.061 8.230 -0.181 0.127 0.439 155 M N -2.200 117.184 119.600 -0.359 0.000 2.159 155 M HA -0.469 nan 4.480 nan 0.000 0.263 155 M C 2.830 179.055 176.300 -0.125 0.000 1.063 155 M CA 4.030 59.180 55.300 -0.250 0.000 1.110 155 M CB -0.333 32.157 32.600 -0.184 0.000 1.374 155 M HN 0.065 8.094 8.290 -0.434 0.000 0.411 156 Q N -0.857 118.882 119.800 -0.101 0.000 2.172 156 Q HA -0.253 nan 4.340 nan 0.000 0.200 156 Q C 1.463 177.432 176.000 -0.052 0.000 0.964 156 Q CA 2.198 57.968 55.803 -0.057 0.000 0.855 156 Q CB 0.094 28.807 28.738 -0.041 0.000 0.918 156 Q HN -0.375 7.811 8.270 -0.119 0.012 0.444 157 Q N -2.967 116.793 119.800 -0.066 0.000 2.212 157 Q HA 0.062 nan 4.340 nan 0.000 0.213 157 Q C -0.684 175.283 176.000 -0.054 0.000 0.874 157 Q CA -0.625 55.148 55.803 -0.050 0.000 0.965 157 Q CB 0.130 28.839 28.738 -0.048 0.000 1.074 157 Q HN -0.588 7.536 8.270 -0.088 0.093 0.473 158 K N -1.632 118.730 120.400 -0.063 0.000 3.078 158 K HA -0.384 nan 4.320 nan 0.000 0.261 158 K C 0.057 176.624 176.600 -0.054 0.000 0.947 158 K CA 1.448 57.703 56.287 -0.055 0.000 0.702 158 K CB -1.744 30.737 32.500 -0.031 0.000 1.318 158 K HN -0.199 7.811 8.250 -0.068 0.199 0.473 159 L N -4.076 117.098 121.223 -0.081 0.000 2.313 159 L HA -0.174 nan 4.340 nan 0.000 0.214 159 L C 0.309 177.149 176.870 -0.050 0.000 1.119 159 L CA 1.799 56.600 54.840 -0.065 0.000 0.809 159 L CB 0.522 42.533 42.059 -0.080 0.000 0.933 159 L HN -0.181 7.971 8.230 -0.110 0.012 0.449 160 V N -9.454 110.423 119.914 -0.062 0.000 3.046 160 V HA 0.216 nan 4.120 nan 0.000 0.316 160 V C -0.442 175.656 176.094 0.008 0.000 1.104 160 V CA -1.815 60.477 62.300 -0.012 0.000 1.006 160 V CB 2.155 33.988 31.823 0.017 0.000 1.058 160 V HN -0.712 7.422 8.190 -0.094 0.000 0.440 161 D N -0.041 120.381 120.400 0.037 0.000 2.162 161 D HA -0.070 nan 4.640 nan 0.000 0.205 161 D C 0.081 176.417 176.300 0.059 0.000 0.964 161 D CA 2.340 56.364 54.000 0.040 0.000 0.847 161 D CB 0.546 41.373 40.800 0.044 0.000 0.988 161 D HN 0.384 8.784 8.370 0.050 0.000 0.480 162 Q N -0.891 118.963 119.800 0.091 0.000 2.293 162 Q HA 0.182 nan 4.340 nan 0.000 0.261 162 Q C -0.548 175.558 176.000 0.176 0.000 0.960 162 Q CA -1.034 54.839 55.803 0.117 0.000 0.882 162 Q CB 1.810 30.623 28.738 0.125 0.000 1.275 162 Q HN -0.415 7.916 8.270 0.102 0.000 0.445 163 N N 5.846 124.664 118.700 0.197 0.000 3.303 163 N HA 0.152 nan 4.740 nan 0.000 0.304 163 N C -1.902 173.907 175.510 0.498 0.000 1.302 163 N CA 0.457 53.705 53.050 0.330 0.000 1.213 163 N CB -0.725 37.903 38.487 0.235 0.000 1.481 163 N HN 0.127 8.865 8.380 0.154 -0.266 0.546 164 I N -5.557 115.290 120.570 0.461 0.000 2.934 164 I HA 0.973 nan 4.170 nan 0.000 0.306 164 I C -2.623 173.667 176.117 0.287 0.000 1.110 164 I CA -1.914 59.541 61.300 0.259 0.000 1.019 164 I CB 3.935 42.006 38.000 0.119 0.000 1.227 164 I HN -0.483 7.961 8.210 0.466 0.046 0.434 165 F N -1.573 118.316 119.950 -0.101 0.000 2.599 165 F HA 0.821 nan 4.527 nan 0.000 0.311 165 F C -2.192 173.554 175.800 -0.091 0.000 1.076 165 F CA -2.871 55.024 58.000 -0.174 0.000 0.937 165 F CB 2.563 41.266 39.000 -0.495 0.000 1.282 165 F HN 0.323 8.263 8.300 -0.599 0.000 0.460 166 S N -1.343 114.333 115.700 -0.041 0.000 2.548 166 S HA 0.767 nan 4.470 nan 0.000 0.286 166 S C -1.969 172.530 174.600 -0.167 0.000 1.098 166 S CA -0.679 57.460 58.200 -0.101 0.000 0.930 166 S CB 2.982 66.171 63.200 -0.019 0.000 1.070 166 S HN 0.445 8.747 8.310 -0.014 0.000 0.480 167 F N 2.134 121.925 119.950 -0.265 0.000 2.493 167 F HA 0.564 nan 4.527 nan 0.000 0.329 167 F C -1.877 173.720 175.800 -0.337 0.000 1.126 167 F CA -0.947 56.947 58.000 -0.177 0.000 0.937 167 F CB 3.773 42.737 39.000 -0.060 0.000 1.146 167 F HN 0.475 8.703 8.300 -0.121 0.000 0.442 168 Y N 4.222 124.493 120.300 -0.049 0.000 2.335 168 Y HA 0.497 nan 4.550 nan 0.000 0.338 168 Y C -2.632 173.257 175.900 -0.019 0.000 0.977 168 Y CA -2.190 55.895 58.100 -0.026 0.000 1.114 168 Y CB 2.540 40.969 38.460 -0.051 0.000 1.182 168 Y HN 0.568 8.955 8.280 0.179 0.000 0.463 169 L N 8.107 128.880 121.223 -0.751 0.000 2.356 169 L HA 0.289 nan 4.340 nan 0.000 0.277 169 L C -1.344 175.061 176.870 -0.775 0.000 0.996 169 L CA -1.601 52.904 54.840 -0.559 0.000 0.822 169 L CB 2.243 44.148 42.059 -0.257 0.000 1.256 169 L HN 0.376 8.192 8.230 -0.690 0.000 0.413 170 S N 2.879 118.224 115.700 -0.592 0.000 2.548 170 S HA 0.002 nan 4.470 nan 0.000 0.277 170 S C 0.177 174.675 174.600 -0.169 0.000 1.315 170 S CA 0.243 58.245 58.200 -0.331 0.000 1.050 170 S CB 0.895 64.055 63.200 -0.067 0.000 0.918 170 S HN 0.555 8.513 8.310 -0.411 0.105 0.497 171 R N 5.234 125.670 120.500 -0.106 0.000 2.391 171 R HA 0.192 nan 4.340 nan 0.000 0.249 171 R C -0.814 175.466 176.300 -0.033 0.000 0.957 171 R CA -1.264 54.794 56.100 -0.071 0.000 1.093 171 R CB -0.071 30.188 30.300 -0.069 0.000 1.156 171 R HN 0.322 8.542 8.270 -0.084 0.000 0.526 172 D N -0.146 120.245 120.400 -0.014 0.000 2.381 172 D HA 0.347 nan 4.640 nan 0.000 0.235 172 D C -2.059 174.244 176.300 0.005 0.000 1.068 172 D CA -3.445 50.557 54.000 0.003 0.000 0.832 172 D CB 1.954 42.767 40.800 0.021 0.000 1.101 172 D HN -0.873 7.421 8.370 -0.014 0.068 0.515 173 P HA -0.085 nan 4.420 nan 0.000 0.225 173 P C -0.274 177.035 177.300 0.015 0.000 1.148 173 P CA 0.775 63.879 63.100 0.007 0.000 0.779 173 P CB 0.428 32.132 31.700 0.006 0.000 0.780 174 D N -0.688 119.723 120.400 0.018 0.000 3.018 174 D HA 0.180 nan 4.640 nan 0.000 0.331 174 D C -1.653 174.665 176.300 0.030 0.000 1.334 174 D CA -0.317 53.696 54.000 0.022 0.000 0.900 174 D CB -0.109 40.701 40.800 0.018 0.000 1.059 174 D HN -0.257 8.336 8.370 0.016 -0.213 0.498 175 A N -1.075 121.768 122.820 0.037 0.000 2.449 175 A HA 0.313 nan 4.320 nan 0.000 0.302 175 A C -1.423 176.197 177.584 0.061 0.000 1.048 175 A CA -0.283 51.786 52.037 0.053 0.000 0.708 175 A CB 2.629 21.668 19.000 0.066 0.000 1.274 175 A HN -0.463 7.657 8.150 0.034 0.050 0.410 176 Q N 2.173 122.014 119.800 0.069 0.000 2.293 176 Q HA 0.348 nan 4.340 nan 0.000 0.261 176 Q C -1.335 174.727 176.000 0.103 0.000 0.960 176 Q CA -2.512 53.335 55.803 0.073 0.000 0.882 176 Q CB 0.804 29.577 28.738 0.058 0.000 1.275 176 Q HN 0.148 8.459 8.270 0.069 0.000 0.445 177 P HA 0.190 nan 4.420 nan 0.000 0.272 177 P C -0.096 177.268 177.300 0.106 0.000 1.240 177 P CA -0.647 62.518 63.100 0.109 0.000 0.791 177 P CB 0.709 32.482 31.700 0.121 0.000 0.978 178 G N -2.881 105.962 108.800 0.070 0.000 2.471 178 G HA2 -0.175 nan 3.960 nan 0.000 0.219 178 G HA3 -0.175 nan 3.960 nan 0.000 0.219 178 G C -1.139 173.760 174.900 -0.002 0.000 1.125 178 G CA 0.676 45.798 45.100 0.036 0.000 0.775 178 G HN 0.228 8.557 8.290 0.065 0.000 0.548 179 G N -2.484 106.343 108.800 0.043 0.000 2.323 179 G HA2 0.063 nan 3.960 nan 0.000 0.291 179 G HA3 0.063 nan 3.960 nan 0.000 0.291 179 G C -2.368 172.606 174.900 0.123 0.000 1.278 179 G CA -0.463 44.645 45.100 0.012 0.000 0.860 179 G HN -0.939 7.374 8.290 0.079 0.025 0.504 180 E N -0.421 119.866 120.200 0.146 0.000 2.343 180 E HA 0.252 nan 4.350 nan 0.000 0.288 180 E C -1.736 174.891 176.600 0.044 0.000 0.907 180 E CA -0.484 55.984 56.400 0.114 0.000 0.792 180 E CB 3.703 33.497 29.700 0.156 0.000 1.275 180 E HN 0.445 8.791 8.360 0.146 0.102 0.402 181 L N 6.859 128.035 121.223 -0.079 0.000 2.290 181 L HA 0.498 nan 4.340 nan 0.000 0.284 181 L C -1.348 175.442 176.870 -0.135 0.000 1.078 181 L CA 0.011 54.658 54.840 -0.323 0.000 0.815 181 L CB 0.836 42.638 42.059 -0.429 0.000 1.162 181 L HN 0.348 8.553 8.230 -0.043 0.000 0.435 182 M N 8.148 127.696 119.600 -0.088 0.000 2.114 182 M HA 0.304 nan 4.480 nan 0.000 0.332 182 M C -1.868 174.467 176.300 0.058 0.000 1.014 182 M CA -0.999 54.323 55.300 0.036 0.000 0.956 182 M CB 2.431 35.109 32.600 0.130 0.000 1.551 182 M HN 0.825 8.915 8.290 -0.155 0.106 0.427 183 L N 6.994 128.266 121.223 0.082 0.000 2.312 183 L HA 0.114 nan 4.340 nan 0.000 0.287 183 L C 0.363 177.361 176.870 0.214 0.000 1.091 183 L CA 0.119 55.067 54.840 0.180 0.000 0.846 183 L CB -0.749 41.401 42.059 0.151 0.000 1.219 183 L HN 0.705 8.968 8.230 0.056 0.000 0.439 184 G N 2.435 111.403 108.800 0.280 0.000 2.143 184 G HA2 -0.197 nan 3.960 nan 0.000 0.175 184 G HA3 -0.197 nan 3.960 nan 0.000 0.175 184 G C -1.256 173.748 174.900 0.173 0.000 1.004 184 G CA -0.268 44.969 45.100 0.229 0.000 0.671 184 G HN 0.398 8.893 8.290 0.342 0.000 0.512 185 G N -2.202 106.701 108.800 0.170 0.000 2.441 185 G HA2 0.017 nan 3.960 nan 0.000 0.294 185 G HA3 0.017 nan 3.960 nan 0.000 0.294 185 G C -3.290 171.718 174.900 0.180 0.000 1.393 185 G CA 0.259 45.452 45.100 0.155 0.000 0.796 185 G HN -0.938 7.461 8.290 0.182 0.000 0.494 186 T N -2.614 112.067 114.554 0.212 0.000 2.859 186 T HA 0.559 nan 4.350 nan 0.000 0.281 186 T C -0.624 174.291 174.700 0.358 0.000 1.005 186 T CA -2.282 60.008 62.100 0.317 0.000 1.025 186 T CB 1.734 70.782 68.868 0.300 0.000 0.977 186 T HN 0.013 8.370 8.240 0.194 0.000 0.458 187 D N 3.774 124.459 120.400 0.475 0.000 2.396 187 D HA 0.293 nan 4.640 nan 0.000 0.225 187 D C 0.373 176.783 176.300 0.183 0.000 1.121 187 D CA -1.532 52.653 54.000 0.307 0.000 0.853 187 D CB 0.848 41.874 40.800 0.377 0.000 1.043 187 D HN 0.299 9.089 8.370 0.700 0.000 0.500 188 S N 6.888 122.564 115.700 -0.041 0.000 2.400 188 S HA -0.318 nan 4.470 nan 0.000 0.232 188 S C 1.245 175.482 174.600 -0.605 0.000 1.025 188 S CA 2.814 60.713 58.200 -0.502 0.000 0.993 188 S CB 0.258 63.258 63.200 -0.334 0.000 0.808 188 S HN 0.491 8.813 8.310 0.019 0.000 0.478 189 K N 0.401 120.527 120.400 -0.457 0.000 2.360 189 K HA -0.215 nan 4.320 nan 0.000 0.201 189 K C 1.361 177.570 176.600 -0.653 0.000 1.046 189 K CA 2.381 58.326 56.287 -0.570 0.000 0.945 189 K CB -0.364 31.751 32.500 -0.642 0.000 0.750 189 K HN -0.478 7.802 8.250 -0.350 -0.240 0.464 190 Y N -3.736 116.376 120.300 -0.313 0.000 2.457 190 Y HA 0.007 nan 4.550 nan 0.000 0.263 190 Y C -1.339 174.444 175.900 -0.196 0.000 1.164 190 Y CA -0.838 57.085 58.100 -0.296 0.000 1.274 190 Y CB 0.164 38.455 38.460 -0.281 0.000 1.097 190 Y HN -0.585 7.451 8.280 -0.326 0.049 0.523 191 Y N -4.074 116.033 120.300 -0.322 0.000 2.576 191 Y HA 0.697 nan 4.550 nan 0.000 0.346 191 Y C -1.546 174.274 175.900 -0.133 0.000 1.018 191 Y CA -3.159 54.788 58.100 -0.255 0.000 1.050 191 Y CB 2.842 40.998 38.460 -0.506 0.000 1.280 191 Y HN -0.586 7.337 8.280 -0.596 0.000 0.474 192 K N 1.217 121.679 120.400 0.103 0.000 2.345 192 K HA 0.351 nan 4.320 nan 0.000 0.255 192 K C -0.370 176.294 176.600 0.106 0.000 0.934 192 K CA -0.861 55.444 56.287 0.031 0.000 0.801 192 K CB 2.249 34.761 32.500 0.020 0.000 1.137 192 K HN 0.641 9.001 8.250 0.183 0.000 0.424 193 G N 3.753 112.594 108.800 0.068 0.000 2.466 193 G HA2 -0.297 nan 3.960 nan 0.000 0.218 193 G HA3 -0.297 nan 3.960 nan 0.000 0.218 193 G C -1.860 173.128 174.900 0.146 0.000 1.237 193 G CA -0.422 44.731 45.100 0.089 0.000 0.954 193 G HN 0.324 8.620 8.290 0.010 0.000 0.580 194 S N 0.461 116.237 115.700 0.127 0.000 2.540 194 S HA 0.128 nan 4.470 nan 0.000 0.275 194 S C -0.846 173.775 174.600 0.036 0.000 1.123 194 S CA -1.263 57.010 58.200 0.121 0.000 0.907 194 S CB 2.484 65.739 63.200 0.092 0.000 1.081 194 S HN -0.079 8.290 8.310 0.097 0.000 0.476 195 L N 1.746 122.934 121.223 -0.060 0.000 2.525 195 L HA -0.043 nan 4.340 nan 0.000 0.278 195 L C 0.182 176.862 176.870 -0.316 0.000 1.218 195 L CA 0.439 55.104 54.840 -0.292 0.000 0.878 195 L CB -0.287 41.426 42.059 -0.577 0.000 1.127 195 L HN 0.241 8.469 8.230 -0.003 0.000 0.492 196 S N 3.868 119.388 115.700 -0.299 0.000 2.478 196 S HA 0.236 nan 4.470 nan 0.000 0.312 196 S C -1.563 172.855 174.600 -0.304 0.000 1.094 196 S CA -0.965 57.145 58.200 -0.150 0.000 1.081 196 S CB 2.011 65.240 63.200 0.050 0.000 1.007 196 S HN 0.234 8.419 8.310 -0.208 0.000 0.475 197 Y N 2.901 123.187 120.300 -0.022 0.000 2.420 197 Y HA 0.651 nan 4.550 nan 0.000 0.334 197 Y C -0.602 175.268 175.900 -0.049 0.000 1.094 197 Y CA -1.137 56.904 58.100 -0.098 0.000 1.126 197 Y CB 1.689 40.104 38.460 -0.075 0.000 1.217 197 Y HN 0.114 8.520 8.280 0.210 0.000 0.462 198 L N 2.832 124.093 121.223 0.063 0.000 2.334 198 L HA 0.289 nan 4.340 nan 0.000 0.276 198 L C -0.626 176.300 176.870 0.093 0.000 1.014 198 L CA -1.508 53.377 54.840 0.076 0.000 0.815 198 L CB 2.697 44.789 42.059 0.054 0.000 1.268 198 L HN 0.858 9.065 8.230 -0.038 0.000 0.428 199 N N 1.864 120.621 118.700 0.095 0.000 2.514 199 N HA 0.263 nan 4.740 nan 0.000 0.277 199 N C -0.580 174.992 175.510 0.103 0.000 1.126 199 N CA -0.430 52.674 53.050 0.090 0.000 0.978 199 N CB 0.801 39.324 38.487 0.060 0.000 1.106 199 N HN -0.026 8.410 8.380 0.092 0.000 0.461 200 V N 4.153 124.140 119.914 0.122 0.000 2.572 200 V HA -0.101 nan 4.120 nan 0.000 0.291 200 V C -0.374 175.737 176.094 0.028 0.000 1.039 200 V CA 1.177 63.543 62.300 0.111 0.000 1.055 200 V CB -0.491 31.389 31.823 0.095 0.000 0.969 200 V HN 0.499 8.766 8.190 0.129 0.000 0.482 201 T N 4.282 118.854 114.554 0.029 0.000 2.837 201 T HA 0.064 nan 4.350 nan 0.000 0.242 201 T C 0.247 174.914 174.700 -0.055 0.000 1.044 201 T CA 0.630 62.727 62.100 -0.005 0.000 1.202 201 T CB 1.097 69.979 68.868 0.023 0.000 0.905 201 T HN -0.094 8.187 8.240 0.067 0.000 0.413 202 R N 3.436 123.907 120.500 -0.048 0.000 2.202 202 R HA 0.071 nan 4.340 nan 0.000 0.334 202 R C -0.096 176.055 176.300 -0.249 0.000 1.036 202 R CA -0.710 55.325 56.100 -0.109 0.000 0.878 202 R CB 0.555 30.833 30.300 -0.036 0.000 1.067 202 R HN 0.140 8.413 8.270 0.005 0.000 0.457 203 K N 9.000 129.134 120.400 -0.442 0.000 2.449 203 K HA -0.115 nan 4.320 nan 0.000 0.237 203 K C -1.433 174.663 176.600 -0.840 0.000 1.265 203 K CA 0.651 56.332 56.287 -1.010 0.000 1.193 203 K CB -1.575 30.298 32.500 -1.045 0.000 1.515 203 K HN 0.668 8.714 8.250 -0.340 0.000 0.259 204 A N -0.227 122.315 122.820 -0.462 0.000 1.808 204 A HA 0.225 nan 4.320 nan 0.000 0.190 204 A C -1.217 176.262 177.584 -0.176 0.000 1.822 204 A CA 0.630 52.498 52.037 -0.281 0.000 1.090 204 A CB 1.586 20.407 19.000 -0.298 0.000 1.004 204 A HN -0.193 7.696 8.150 -0.346 0.053 0.602 205 Y N -3.105 117.219 120.300 0.041 0.000 2.408 205 Y HA 0.049 nan 4.550 nan 0.000 0.324 205 Y C 0.063 176.059 175.900 0.160 0.000 1.302 205 Y CA -1.569 56.617 58.100 0.143 0.000 1.384 205 Y CB 1.626 40.176 38.460 0.151 0.000 1.367 205 Y HN -0.636 7.644 8.280 0.001 0.000 0.525 206 W N 0.115 121.675 121.300 0.435 0.000 2.290 206 W HA 0.060 nan 4.660 nan 0.000 0.408 206 W C -0.900 175.791 176.519 0.286 0.000 0.966 206 W CA -0.318 57.270 57.345 0.405 0.000 1.579 206 W CB -1.030 28.704 29.460 0.456 0.000 1.662 206 W HN 0.506 9.158 8.180 0.787 0.000 0.341 207 Q N 1.432 121.436 119.800 0.339 0.000 2.230 207 Q HA 0.782 nan 4.340 nan 0.000 0.248 207 Q C -1.600 174.516 176.000 0.193 0.000 0.915 207 Q CA -0.407 55.535 55.803 0.232 0.000 0.900 207 Q CB 2.844 31.682 28.738 0.166 0.000 1.229 207 Q HN -0.071 8.329 8.270 0.236 0.011 0.439 208 V N 1.447 121.454 119.914 0.155 0.000 3.232 208 V HA 0.426 nan 4.120 nan 0.000 0.303 208 V C -2.795 173.378 176.094 0.132 0.000 1.311 208 V CA -1.794 60.589 62.300 0.139 0.000 1.061 208 V CB 4.659 36.565 31.823 0.138 0.000 1.085 208 V HN 0.806 9.077 8.190 0.136 0.000 0.447 209 H N 3.344 122.424 119.070 0.017 0.000 2.476 209 H HA 0.552 nan 4.556 nan 0.000 0.328 209 H C -1.905 173.396 175.328 -0.045 0.000 1.073 209 H CA -1.430 54.613 56.048 -0.009 0.000 1.229 209 H CB 1.688 31.452 29.762 0.003 0.000 1.432 209 H HN 0.338 8.731 8.280 0.190 0.000 0.477 210 L N 5.003 125.899 121.223 -0.545 0.000 2.307 210 L HA 0.214 nan 4.340 nan 0.000 0.282 210 L C -0.648 175.839 176.870 -0.639 0.000 1.051 210 L CA -1.445 53.100 54.840 -0.491 0.000 0.804 210 L CB 2.450 44.224 42.059 -0.476 0.000 1.197 210 L HN -0.069 7.846 8.230 -0.524 0.000 0.431 211 D N 5.745 125.923 120.400 -0.369 0.000 2.162 211 D HA 0.022 nan 4.640 nan 0.000 0.205 211 D C -0.928 175.247 176.300 -0.208 0.000 0.964 211 D CA 2.708 56.561 54.000 -0.245 0.000 0.847 211 D CB 1.214 41.960 40.800 -0.091 0.000 0.988 211 D HN 0.649 8.861 8.370 -0.264 0.000 0.480 212 Q N -8.471 111.192 119.800 -0.227 0.000 2.903 212 Q HA 0.148 nan 4.340 nan 0.000 0.277 212 Q C -2.272 173.579 176.000 -0.249 0.000 0.933 212 Q CA -0.303 55.367 55.803 -0.222 0.000 0.822 212 Q CB 2.637 31.296 28.738 -0.131 0.000 1.693 212 Q HN -0.849 7.281 8.270 -0.232 0.000 0.447 213 V N 1.068 120.812 119.914 -0.283 0.000 2.347 213 V HA 0.583 nan 4.120 nan 0.000 0.280 213 V C -1.648 174.354 176.094 -0.153 0.000 1.021 213 V CA -0.824 61.319 62.300 -0.262 0.000 0.847 213 V CB 0.274 31.860 31.823 -0.395 0.000 0.990 213 V HN 0.219 8.251 8.190 -0.264 0.000 0.444 214 E N 6.038 126.175 120.200 -0.105 0.000 2.199 214 E HA 0.763 nan 4.350 nan 0.000 0.269 214 E C -1.287 175.265 176.600 -0.080 0.000 0.899 214 E CA -2.357 53.994 56.400 -0.081 0.000 0.772 214 E CB 2.649 32.316 29.700 -0.056 0.000 1.155 214 E HN 0.742 8.943 8.360 -0.088 0.107 0.408 215 V N 1.748 121.609 119.914 -0.088 0.000 2.481 215 V HA 0.352 nan 4.120 nan 0.000 0.286 215 V C 0.450 176.514 176.094 -0.051 0.000 1.042 215 V CA -1.116 61.128 62.300 -0.094 0.000 0.928 215 V CB 0.591 32.339 31.823 -0.125 0.000 0.986 215 V HN 0.832 8.973 8.190 -0.082 0.000 0.462 216 A N 7.979 130.783 122.820 -0.027 0.000 2.131 216 A HA -0.286 nan 4.320 nan 0.000 0.220 216 A C 0.994 178.571 177.584 -0.011 0.000 1.158 216 A CA 2.923 54.955 52.037 -0.009 0.000 0.665 216 A CB -0.361 18.646 19.000 0.011 0.000 0.795 216 A HN 0.437 8.573 8.150 -0.023 0.000 0.460 217 S N -3.988 111.701 115.700 -0.018 0.000 2.607 217 S HA -0.077 nan 4.470 nan 0.000 0.224 217 S C 1.136 175.724 174.600 -0.020 0.000 0.969 217 S CA -0.088 58.102 58.200 -0.016 0.000 0.927 217 S CB 0.036 63.225 63.200 -0.019 0.000 0.772 217 S HN -0.218 8.034 8.310 -0.027 0.042 0.533 218 G N 0.585 109.370 108.800 -0.026 0.000 2.231 218 G HA2 -0.295 nan 3.960 nan 0.000 0.206 218 G HA3 -0.295 nan 3.960 nan 0.000 0.206 218 G C -1.337 173.544 174.900 -0.032 0.000 0.996 218 G CA -0.278 44.807 45.100 -0.025 0.000 0.645 218 G HN 0.170 8.263 8.290 -0.029 0.180 0.498 219 L N 2.689 123.887 121.223 -0.042 0.000 2.462 219 L HA 0.021 nan 4.340 nan 0.000 0.272 219 L C -1.332 175.507 176.870 -0.051 0.000 1.166 219 L CA 1.001 55.812 54.840 -0.047 0.000 0.880 219 L CB 0.981 43.002 42.059 -0.063 0.000 1.142 219 L HN -0.490 7.712 8.230 -0.046 0.000 0.473 220 T N 7.869 122.398 114.554 -0.042 0.000 2.792 220 T HA 0.595 nan 4.350 nan 0.000 0.280 220 T C -0.579 174.099 174.700 -0.036 0.000 0.990 220 T CA -0.369 61.702 62.100 -0.048 0.000 0.960 220 T CB 0.813 69.656 68.868 -0.042 0.000 0.939 220 T HN 0.098 8.318 8.240 -0.033 0.000 0.439 221 L N 3.743 124.941 121.223 -0.042 0.000 2.365 221 L HA 0.527 nan 4.340 nan 0.000 0.267 221 L C 0.511 177.363 176.870 -0.029 0.000 1.033 221 L CA -1.587 53.262 54.840 0.016 0.000 0.802 221 L CB 2.250 44.372 42.059 0.105 0.000 1.267 221 L HN 0.783 8.968 8.230 -0.075 0.000 0.457 222 c N -0.592 118.032 118.600 0.040 0.000 3.409 222 c HA -0.332 nan 4.570 nan 0.000 0.273 222 c C -0.584 173.464 174.090 -0.070 0.000 1.375 222 c CA -0.230 56.087 56.329 -0.021 0.000 2.175 222 c CB -2.442 39.947 42.510 -0.201 0.000 1.410 222 c HN 0.358 8.814 8.230 0.137 -0.143 0.550 223 K N -0.254 120.128 120.400 -0.029 0.000 2.126 223 K HA -0.014 nan 4.320 nan 0.000 0.257 223 K C -0.564 176.028 176.600 -0.013 0.000 1.007 223 K CA 0.441 56.708 56.287 -0.033 0.000 0.928 223 K CB 0.569 33.058 32.500 -0.019 0.000 1.013 223 K HN -0.265 7.983 8.250 -0.003 0.000 0.473 224 E N -2.934 117.262 120.200 -0.006 0.000 3.801 224 E HA -0.336 nan 4.350 nan 0.000 0.319 224 E C -0.670 175.957 176.600 0.045 0.000 0.784 224 E CA 0.265 56.679 56.400 0.022 0.000 1.183 224 E CB -0.682 29.035 29.700 0.028 0.000 1.601 224 E HN 0.591 8.943 8.360 -0.014 0.000 0.441 225 G N -4.611 104.181 108.800 -0.013 0.000 2.758 225 G HA2 -0.375 nan 3.960 nan 0.000 0.686 225 G HA3 -0.375 nan 3.960 nan 0.000 0.686 225 G C -1.147 173.737 174.900 -0.027 0.000 1.389 225 G CA -0.148 44.906 45.100 -0.076 0.000 0.845 225 G HN -0.772 7.403 8.290 -0.052 0.084 0.572 226 c N -4.019 114.494 118.600 -0.145 0.000 3.266 226 c HA 0.443 nan 4.570 nan 0.000 0.369 226 c C -2.014 172.079 174.090 0.005 0.000 1.580 226 c CA -1.881 54.450 56.329 0.003 0.000 1.165 226 c CB 3.487 46.005 42.510 0.014 0.000 1.835 226 c HN 0.465 8.431 8.230 -0.441 0.000 0.433 227 E N -1.026 119.230 120.200 0.092 0.000 2.207 227 E HA 0.821 nan 4.350 nan 0.000 0.270 227 E C -1.773 174.878 176.600 0.084 0.000 0.927 227 E CA -1.523 54.940 56.400 0.105 0.000 0.799 227 E CB 3.587 33.365 29.700 0.129 0.000 1.172 227 E HN 0.324 8.760 8.360 0.128 0.000 0.404 228 A N 0.496 123.349 122.820 0.055 0.000 2.520 228 A HA 0.919 nan 4.320 nan 0.000 0.298 228 A C -2.499 175.119 177.584 0.057 0.000 1.051 228 A CA -1.159 50.909 52.037 0.052 0.000 0.690 228 A CB 3.488 22.465 19.000 -0.037 0.000 1.281 228 A HN 0.983 9.170 8.150 0.063 0.000 0.402 229 I N -2.990 117.605 120.570 0.041 0.000 2.437 229 I HA 0.806 nan 4.170 nan 0.000 0.298 229 I C -1.178 174.994 176.117 0.091 0.000 0.984 229 I CA -1.902 59.449 61.300 0.085 0.000 1.214 229 I CB 1.973 39.950 38.000 -0.038 0.000 1.365 229 I HN 0.159 8.381 8.210 0.021 0.000 0.469 230 V N 3.953 123.991 119.914 0.206 0.000 2.348 230 V HA 0.226 nan 4.120 nan 0.000 0.270 230 V C -1.187 175.045 176.094 0.230 0.000 1.037 230 V CA -0.652 61.761 62.300 0.187 0.000 0.872 230 V CB -1.249 30.725 31.823 0.252 0.000 1.002 230 V HN 0.514 8.903 8.190 0.332 0.000 0.464 231 D N 7.178 127.636 120.400 0.097 0.000 2.549 231 D HA 0.318 nan 4.640 nan 0.000 0.251 231 D C 0.658 176.929 176.300 -0.048 0.000 1.153 231 D CA -1.089 52.936 54.000 0.043 0.000 0.861 231 D CB 3.602 44.410 40.800 0.013 0.000 1.207 231 D HN -0.005 8.392 8.370 0.046 0.000 0.543 232 T N 0.640 115.098 114.554 -0.160 0.000 3.023 232 T HA 0.038 nan 4.350 nan 0.000 0.266 232 T C 1.034 175.615 174.700 -0.198 0.000 1.093 232 T CA 1.031 62.948 62.100 -0.305 0.000 1.129 232 T CB -0.090 68.327 68.868 -0.750 0.000 0.899 232 T HN 0.477 8.611 8.240 -0.175 0.000 0.491 233 G N 2.714 111.435 108.800 -0.131 0.000 3.496 233 G HA2 0.137 nan 3.960 nan 0.000 0.273 233 G HA3 0.137 nan 3.960 nan 0.000 0.273 233 G C -1.250 173.616 174.900 -0.056 0.000 1.279 233 G CA -0.042 44.998 45.100 -0.099 0.000 1.041 233 G HN -0.403 8.028 8.290 -0.111 -0.207 0.539 234 T N 1.952 116.473 114.554 -0.055 0.000 2.879 234 T HA 0.320 nan 4.350 nan 0.000 0.290 234 T C -0.361 174.313 174.700 -0.043 0.000 0.993 234 T CA -0.290 61.787 62.100 -0.039 0.000 0.975 234 T CB 2.445 71.288 68.868 -0.041 0.000 0.981 234 T HN -0.847 7.263 8.240 -0.073 0.087 0.439 235 S N 6.693 122.375 115.700 -0.030 0.000 2.345 235 S HA -0.088 nan 4.470 nan 0.000 0.219 235 S C -0.587 173.989 174.600 -0.041 0.000 1.031 235 S CA 3.935 62.118 58.200 -0.029 0.000 0.984 235 S CB 0.253 63.447 63.200 -0.009 0.000 0.874 235 S HN 0.445 8.743 8.310 -0.020 0.000 0.451 236 L N -2.030 119.165 121.223 -0.047 0.000 2.569 236 L HA 0.440 nan 4.340 nan 0.000 0.247 236 L C -0.686 176.104 176.870 -0.133 0.000 1.135 236 L CA -1.247 53.546 54.840 -0.078 0.000 0.812 236 L CB 1.294 43.327 42.059 -0.043 0.000 1.431 236 L HN -0.550 7.657 8.230 -0.039 0.000 0.499 237 M N -1.379 118.064 119.600 -0.261 0.000 2.188 237 M HA 0.310 nan 4.480 nan 0.000 0.357 237 M C -1.333 174.871 176.300 -0.161 0.000 1.204 237 M CA -1.631 53.499 55.300 -0.283 0.000 1.095 237 M CB -0.424 31.767 32.600 -0.682 0.000 1.604 237 M HN 0.102 8.188 8.290 -0.341 0.000 0.464 238 V N 0.095 119.957 119.914 -0.088 0.000 2.715 238 V HA 1.016 nan 4.120 nan 0.000 0.310 238 V C -2.142 173.789 176.094 -0.272 0.000 1.054 238 V CA -3.267 58.957 62.300 -0.127 0.000 0.928 238 V CB 3.635 35.393 31.823 -0.109 0.000 1.007 238 V HN 0.247 8.406 8.190 -0.051 0.000 0.437 239 G N 0.959 109.443 108.800 -0.527 0.000 2.684 239 G HA2 0.674 nan 3.960 nan 0.000 0.290 239 G HA3 0.674 nan 3.960 nan 0.000 0.290 239 G C -3.839 170.611 174.900 -0.750 0.000 1.425 239 G CA -1.594 42.769 45.100 -1.228 0.000 0.822 239 G HN 0.074 8.152 8.290 -0.353 0.000 0.482 240 P HA 0.011 nan 4.420 nan 0.000 0.268 240 P C 0.174 177.344 177.300 -0.217 0.000 1.205 240 P CA -0.296 62.617 63.100 -0.312 0.000 0.771 240 P CB 0.141 31.719 31.700 -0.203 0.000 0.858 241 V N 2.486 122.328 119.914 -0.121 0.000 2.231 241 V HA -0.514 nan 4.120 nan 0.000 0.248 241 V C 1.522 177.587 176.094 -0.048 0.000 1.054 241 V CA 4.596 66.858 62.300 -0.064 0.000 1.015 241 V CB -0.478 31.329 31.823 -0.027 0.000 0.638 241 V HN -0.229 8.104 8.190 -0.106 -0.207 0.444 242 D N -3.678 116.699 120.400 -0.039 0.000 2.269 242 D HA -0.319 nan 4.640 nan 0.000 0.208 242 D C 2.014 178.293 176.300 -0.035 0.000 0.963 242 D CA 3.099 57.084 54.000 -0.025 0.000 0.864 242 D CB -0.769 40.024 40.800 -0.012 0.000 0.936 242 D HN 0.252 8.598 8.370 -0.040 0.000 0.505 243 E N 0.465 120.637 120.200 -0.047 0.000 2.072 243 E HA -0.206 nan 4.350 nan 0.000 0.190 243 E C 2.113 178.674 176.600 -0.066 0.000 0.982 243 E CA 2.982 59.370 56.400 -0.020 0.000 0.803 243 E CB 0.271 29.985 29.700 0.024 0.000 0.755 243 E HN -0.663 7.609 8.360 -0.069 0.046 0.453 244 V N 0.598 120.429 119.914 -0.138 0.000 2.515 244 V HA -0.365 nan 4.120 nan 0.000 0.250 244 V C 1.744 177.711 176.094 -0.212 0.000 1.058 244 V CA 4.047 66.248 62.300 -0.165 0.000 1.064 244 V CB -0.878 30.859 31.823 -0.144 0.000 0.675 244 V HN -0.339 7.749 8.190 -0.171 0.000 0.461 245 R N -0.339 120.080 120.500 -0.134 0.000 2.091 245 R HA -0.478 nan 4.340 nan 0.000 0.238 245 R C 1.734 177.946 176.300 -0.147 0.000 1.136 245 R CA 4.194 60.220 56.100 -0.124 0.000 0.959 245 R CB -0.247 30.047 30.300 -0.010 0.000 0.856 245 R HN 0.379 8.601 8.270 -0.080 0.000 0.437 246 E N -0.598 119.539 120.200 -0.105 0.000 2.072 246 E HA -0.319 nan 4.350 nan 0.000 0.191 246 E C 2.437 178.957 176.600 -0.133 0.000 0.985 246 E CA 2.883 59.229 56.400 -0.091 0.000 0.801 246 E CB -0.240 29.427 29.700 -0.055 0.000 0.750 246 E HN -0.424 7.885 8.360 -0.084 0.002 0.452 247 L N -0.197 120.921 121.223 -0.174 0.000 2.046 247 L HA -0.418 nan 4.340 nan 0.000 0.208 247 L C 1.966 178.674 176.870 -0.271 0.000 1.077 247 L CA 3.018 57.714 54.840 -0.240 0.000 0.747 247 L CB -0.105 41.763 42.059 -0.318 0.000 0.896 247 L HN -0.260 7.812 8.230 -0.155 0.065 0.432 248 Q N -2.063 117.532 119.800 -0.341 0.000 2.119 248 Q HA -0.329 nan 4.340 nan 0.000 0.201 248 Q C 2.848 178.727 176.000 -0.201 0.000 0.972 248 Q CA 2.958 58.538 55.803 -0.372 0.000 0.847 248 Q CB -0.512 27.721 28.738 -0.841 0.000 0.903 248 Q HN 0.174 8.211 8.270 -0.370 0.010 0.433 249 K N -0.304 120.004 120.400 -0.153 0.000 2.097 249 K HA -0.263 nan 4.320 nan 0.000 0.205 249 K C 2.102 178.666 176.600 -0.061 0.000 1.050 249 K CA 2.566 58.809 56.287 -0.073 0.000 0.938 249 K CB -0.174 32.296 32.500 -0.049 0.000 0.718 249 K HN -0.393 7.750 8.250 -0.178 0.000 0.442 250 A N -1.525 121.246 122.820 -0.081 0.000 1.933 250 A HA -0.117 nan 4.320 nan 0.000 0.218 250 A C 1.691 179.245 177.584 -0.051 0.000 1.175 250 A CA 2.600 54.599 52.037 -0.065 0.000 0.628 250 A CB 0.033 18.984 19.000 -0.082 0.000 0.814 250 A HN -0.385 7.701 8.150 -0.105 0.000 0.444 251 I N -8.643 111.890 120.570 -0.062 0.000 3.793 251 I HA 0.116 nan 4.170 nan 0.000 0.315 251 I C 0.551 176.677 176.117 0.015 0.000 1.275 251 I CA -0.059 61.236 61.300 -0.008 0.000 1.214 251 I CB 0.394 38.406 38.000 0.020 0.000 1.018 251 I HN -0.374 7.774 8.210 -0.103 0.000 0.439 252 G N 0.020 108.818 108.800 -0.003 0.000 2.182 252 G HA2 -0.422 nan 3.960 nan 0.000 0.248 252 G HA3 -0.422 nan 3.960 nan 0.000 0.248 252 G C -1.138 173.787 174.900 0.041 0.000 1.042 252 G CA 0.216 45.325 45.100 0.016 0.000 0.775 252 G HN -0.202 7.906 8.290 -0.031 0.164 0.501 253 A N -1.949 120.898 122.820 0.046 0.000 2.259 253 A HA 0.633 nan 4.320 nan 0.000 0.278 253 A C -0.965 176.713 177.584 0.157 0.000 1.107 253 A CA -1.522 50.580 52.037 0.108 0.000 0.828 253 A CB 2.039 21.122 19.000 0.139 0.000 1.111 253 A HN -0.508 7.643 8.150 0.002 0.000 0.498 254 V N -7.387 112.651 119.914 0.208 0.000 2.769 254 V HA 0.509 nan 4.120 nan 0.000 0.312 254 V C -2.420 173.795 176.094 0.202 0.000 1.061 254 V CA -4.133 58.283 62.300 0.193 0.000 0.931 254 V CB 2.004 33.882 31.823 0.091 0.000 1.010 254 V HN 0.516 8.824 8.190 0.197 0.000 0.433 255 P HA 0.236 nan 4.420 nan 0.000 0.265 255 P C -1.528 175.664 177.300 -0.180 0.000 1.193 255 P CA 0.689 63.642 63.100 -0.244 0.000 0.765 255 P CB 0.489 32.099 31.700 -0.151 0.000 0.823 256 L N 5.758 126.820 121.223 -0.269 0.000 3.058 256 L HA 0.273 nan 4.340 nan 0.000 0.179 256 L C -0.914 175.866 176.870 -0.151 0.000 1.400 256 L CA 0.410 55.160 54.840 -0.151 0.000 1.241 256 L CB 1.588 43.575 42.059 -0.120 0.000 1.515 256 L HN 0.627 8.574 8.230 -0.472 0.000 0.724 257 I N -2.938 117.535 120.570 -0.163 0.000 2.752 257 I HA 0.228 nan 4.170 nan 0.000 0.295 257 I C -1.775 174.258 176.117 -0.141 0.000 1.219 257 I CA -1.308 59.916 61.300 -0.127 0.000 1.030 257 I CB 2.336 40.288 38.000 -0.082 0.000 1.259 257 I HN -0.385 7.718 8.210 -0.179 0.000 0.423 258 Q N 7.887 127.616 119.800 -0.118 0.000 2.374 258 Q HA -0.329 nan 4.340 nan 0.000 0.363 258 Q C -0.310 175.627 176.000 -0.105 0.000 1.274 258 Q CA 1.088 56.833 55.803 -0.096 0.000 1.135 258 Q CB -2.185 26.514 28.738 -0.065 0.000 1.271 258 Q HN 0.753 8.962 8.270 -0.102 0.000 0.304 259 G N -0.989 107.725 108.800 -0.143 0.000 2.155 259 G HA2 -0.538 nan 3.960 nan 0.000 0.257 259 G HA3 -0.538 nan 3.960 nan 0.000 0.257 259 G C -1.289 173.575 174.900 -0.059 0.000 0.983 259 G CA -0.293 44.769 45.100 -0.063 0.000 0.676 259 G HN 0.434 8.615 8.290 -0.182 0.000 0.528 260 E N -0.331 119.715 120.200 -0.257 0.000 2.199 260 E HA 0.583 nan 4.350 nan 0.000 0.269 260 E C -1.872 174.517 176.600 -0.351 0.000 0.899 260 E CA -1.570 54.753 56.400 -0.128 0.000 0.772 260 E CB 3.660 33.320 29.700 -0.067 0.000 1.155 260 E HN -0.760 7.363 8.360 -0.299 0.057 0.408 261 Y N 0.560 120.882 120.300 0.037 0.000 2.446 261 Y HA 0.685 nan 4.550 nan 0.000 0.345 261 Y C -1.076 174.853 175.900 0.048 0.000 0.984 261 Y CA -1.663 56.461 58.100 0.041 0.000 1.058 261 Y CB 3.102 41.592 38.460 0.051 0.000 1.220 261 Y HN 0.474 8.976 8.280 0.369 0.000 0.455 262 M N 0.239 119.931 119.600 0.155 0.000 2.644 262 M HA 0.833 nan 4.480 nan 0.000 0.316 262 M C -1.361 175.007 176.300 0.114 0.000 1.200 262 M CA -0.672 54.693 55.300 0.109 0.000 0.944 262 M CB 3.537 36.170 32.600 0.056 0.000 1.691 262 M HN 0.566 8.940 8.290 0.140 0.000 0.471 263 I N -1.847 118.775 120.570 0.087 0.000 2.769 263 I HA 0.492 nan 4.170 nan 0.000 0.298 263 I C -2.806 173.337 176.117 0.044 0.000 1.128 263 I CA -3.546 57.796 61.300 0.071 0.000 1.031 263 I CB 2.230 40.274 38.000 0.074 0.000 1.235 263 I HN 0.702 8.956 8.210 0.073 0.000 0.423 264 P HA 0.040 nan 4.420 nan 0.000 0.267 264 P C 0.185 177.492 177.300 0.012 0.000 1.205 264 P CA -0.220 62.892 63.100 0.020 0.000 0.765 264 P CB -0.059 31.651 31.700 0.017 0.000 0.828 265 c N 4.783 123.387 118.600 0.006 0.000 2.409 265 c HA -0.377 nan 4.570 nan 0.000 0.284 265 c C 2.237 176.322 174.090 -0.009 0.000 1.354 265 c CA 3.556 59.882 56.329 -0.004 0.000 1.787 265 c CB -1.116 41.391 42.510 -0.005 0.000 1.900 265 c HN 0.630 8.747 8.230 0.008 0.118 0.520 266 E N 0.126 120.325 120.200 -0.003 0.000 2.051 266 E HA -0.307 nan 4.350 nan 0.000 0.192 266 E C 1.393 177.991 176.600 -0.004 0.000 0.991 266 E CA 2.969 59.367 56.400 -0.003 0.000 0.799 266 E CB -0.723 28.977 29.700 0.001 0.000 0.748 266 E HN 0.418 8.728 8.360 0.001 0.051 0.449 267 K N -1.381 119.019 120.400 0.000 0.000 2.504 267 K HA -0.123 nan 4.320 nan 0.000 0.195 267 K C 2.116 178.712 176.600 -0.007 0.000 1.036 267 K CA 1.677 57.965 56.287 0.002 0.000 0.984 267 K CB -0.203 32.304 32.500 0.012 0.000 0.788 267 K HN -0.507 7.644 8.250 0.004 0.101 0.488 268 V N 0.782 120.683 119.914 -0.022 0.000 2.332 268 V HA -0.397 nan 4.120 nan 0.000 0.248 268 V C 1.909 177.974 176.094 -0.050 0.000 1.055 268 V CA 4.213 66.482 62.300 -0.052 0.000 1.038 268 V CB -0.739 31.041 31.823 -0.071 0.000 0.651 268 V HN -0.437 7.554 8.190 -0.019 0.188 0.450 269 S N -1.777 113.904 115.700 -0.032 0.000 2.595 269 S HA -0.165 nan 4.470 nan 0.000 0.235 269 S C 1.051 175.646 174.600 -0.009 0.000 0.974 269 S CA 2.793 60.979 58.200 -0.024 0.000 0.942 269 S CB -0.544 62.646 63.200 -0.017 0.000 0.766 269 S HN 0.329 8.623 8.310 -0.027 0.000 0.536 270 T N -4.096 110.456 114.554 -0.004 0.000 3.044 270 T HA 0.099 nan 4.350 nan 0.000 0.250 270 T C 0.206 174.917 174.700 0.019 0.000 1.081 270 T CA -0.392 61.712 62.100 0.007 0.000 1.040 270 T CB 0.486 69.359 68.868 0.008 0.000 0.962 270 T HN -0.263 7.787 8.240 -0.007 0.186 0.506 271 L N 3.988 125.224 121.223 0.023 0.000 2.417 271 L HA 0.314 nan 4.340 nan 0.000 0.268 271 L C -1.371 175.552 176.870 0.088 0.000 1.158 271 L CA -2.119 52.758 54.840 0.061 0.000 0.819 271 L CB -0.323 41.772 42.059 0.060 0.000 1.112 271 L HN -0.516 7.545 8.230 0.003 0.171 0.458 272 P HA 0.094 nan 4.420 nan 0.000 0.274 272 P C -2.119 175.294 177.300 0.190 0.000 1.246 272 P CA -0.908 62.255 63.100 0.104 0.000 0.795 272 P CB 0.803 32.534 31.700 0.052 0.000 1.006 273 A N -0.540 122.368 122.820 0.146 0.000 2.316 273 A HA 0.308 nan 4.320 nan 0.000 0.284 273 A C -0.653 176.993 177.584 0.104 0.000 1.115 273 A CA -0.678 51.476 52.037 0.195 0.000 0.812 273 A CB 1.512 20.592 19.000 0.133 0.000 1.064 273 A HN 0.181 8.387 8.150 0.093 0.000 0.489 274 I N -0.496 120.125 120.570 0.085 0.000 2.525 274 I HA 0.679 nan 4.170 nan 0.000 0.301 274 I C -0.890 175.267 176.117 0.067 0.000 0.992 274 I CA -2.058 59.224 61.300 -0.029 0.000 1.162 274 I CB 1.481 39.380 38.000 -0.169 0.000 1.332 274 I HN 0.334 8.663 8.210 0.197 0.000 0.458 275 T N 6.358 120.933 114.554 0.036 0.000 2.890 275 T HA 0.564 nan 4.350 nan 0.000 0.295 275 T C -1.527 173.191 174.700 0.030 0.000 0.993 275 T CA -0.115 62.023 62.100 0.064 0.000 0.979 275 T CB 1.479 70.367 68.868 0.033 0.000 0.967 275 T HN 0.706 8.937 8.240 -0.016 0.000 0.441 276 L N 5.921 127.188 121.223 0.074 0.000 2.289 276 L HA 0.599 nan 4.340 nan 0.000 0.285 276 L C -1.478 175.408 176.870 0.026 0.000 1.049 276 L CA -0.605 54.216 54.840 -0.031 0.000 0.804 276 L CB 1.430 43.436 42.059 -0.087 0.000 1.195 276 L HN 0.707 9.037 8.230 0.166 0.000 0.428 277 K N 4.706 125.078 120.400 -0.046 0.000 2.347 277 K HA 0.550 nan 4.320 nan 0.000 0.262 277 K C -2.160 174.441 176.600 0.003 0.000 1.052 277 K CA -1.286 55.011 56.287 0.017 0.000 0.946 277 K CB 0.900 33.382 32.500 -0.030 0.000 1.220 277 K HN 0.691 8.862 8.250 -0.131 0.000 0.450 278 L N 5.134 126.436 121.223 0.132 0.000 2.322 278 L HA 0.301 nan 4.340 nan 0.000 0.281 278 L C 0.211 177.194 176.870 0.189 0.000 1.014 278 L CA -1.559 53.329 54.840 0.080 0.000 0.815 278 L CB 1.107 43.146 42.059 -0.033 0.000 1.247 278 L HN 0.384 8.816 8.230 0.336 0.000 0.421 279 G N 3.849 112.727 108.800 0.130 0.000 2.395 279 G HA2 -0.440 nan 3.960 nan 0.000 0.300 279 G HA3 -0.440 nan 3.960 nan 0.000 0.300 279 G C 0.694 175.662 174.900 0.112 0.000 0.998 279 G CA 0.682 45.863 45.100 0.135 0.000 1.046 279 G HN 0.809 9.156 8.290 0.095 0.000 0.513 280 G N -1.141 107.708 108.800 0.081 0.000 2.304 280 G HA2 -0.507 nan 3.960 nan 0.000 0.252 280 G HA3 -0.507 nan 3.960 nan 0.000 0.252 280 G C -0.087 174.828 174.900 0.025 0.000 1.014 280 G CA 0.059 45.188 45.100 0.047 0.000 0.619 280 G HN 0.041 8.666 8.290 0.075 -0.290 0.525 281 K N 2.610 123.034 120.400 0.040 0.000 2.110 281 K HA 0.282 nan 4.320 nan 0.000 0.263 281 K C -0.999 175.546 176.600 -0.091 0.000 0.975 281 K CA -1.439 54.790 56.287 -0.097 0.000 0.895 281 K CB 1.053 33.393 32.500 -0.267 0.000 1.060 281 K HN -0.222 8.019 8.250 0.123 0.083 0.448 282 G N -0.557 108.136 108.800 -0.178 0.000 2.343 282 G HA2 0.360 nan 3.960 nan 0.000 0.319 282 G HA3 0.360 nan 3.960 nan 0.000 0.319 282 G C -1.534 173.229 174.900 -0.228 0.000 1.126 282 G CA -0.799 44.249 45.100 -0.087 0.000 0.889 282 G HN 0.089 8.252 8.290 -0.211 0.000 0.457 283 Y N 4.258 124.514 120.300 -0.073 0.000 2.334 283 Y HA 0.100 nan 4.550 nan 0.000 0.336 283 Y C -0.839 175.093 175.900 0.053 0.000 0.960 283 Y CA -1.365 56.648 58.100 -0.145 0.000 1.164 283 Y CB 2.170 40.361 38.460 -0.448 0.000 1.155 283 Y HN 0.702 9.156 8.280 0.291 0.000 0.478 284 K N 3.493 124.045 120.400 0.254 0.000 2.205 284 K HA 0.646 nan 4.320 nan 0.000 0.279 284 K C -0.983 175.777 176.600 0.267 0.000 1.027 284 K CA -0.475 55.944 56.287 0.219 0.000 0.932 284 K CB 1.394 33.979 32.500 0.141 0.000 1.032 284 K HN 0.136 8.552 8.250 0.276 0.000 0.466 285 L N 4.279 125.655 121.223 0.255 0.000 2.333 285 L HA 0.616 nan 4.340 nan 0.000 0.280 285 L C -1.379 175.678 176.870 0.311 0.000 1.004 285 L CA -1.515 53.491 54.840 0.275 0.000 0.820 285 L CB 2.376 44.656 42.059 0.368 0.000 1.247 285 L HN 0.964 9.335 8.230 0.235 0.000 0.416 286 S N 4.364 120.191 115.700 0.212 0.000 2.707 286 S HA 0.516 nan 4.470 nan 0.000 0.276 286 S C -1.236 173.399 174.600 0.057 0.000 1.179 286 S CA -2.290 56.008 58.200 0.163 0.000 0.992 286 S CB -0.568 62.666 63.200 0.057 0.000 1.030 286 S HN 0.421 9.154 8.310 0.133 -0.343 0.554 287 P HA -0.212 nan 4.420 nan 0.000 0.216 287 P C 0.464 177.451 177.300 -0.521 0.000 1.150 287 P CA 3.010 65.687 63.100 -0.704 0.000 0.837 287 P CB -0.253 31.253 31.700 -0.323 0.000 0.786 288 E N -4.946 115.115 120.200 -0.232 0.000 2.338 288 E HA -0.239 nan 4.350 nan 0.000 0.197 288 E C 0.286 176.815 176.600 -0.120 0.000 1.007 288 E CA 2.525 58.835 56.400 -0.150 0.000 0.849 288 E CB -1.638 28.012 29.700 -0.084 0.000 0.774 288 E HN 0.336 8.600 8.360 -0.160 0.000 0.506 289 D N -0.475 119.867 120.400 -0.098 0.000 2.144 289 D HA -0.029 nan 4.640 nan 0.000 0.207 289 D C 0.650 176.984 176.300 0.056 0.000 0.970 289 D CA 2.688 56.680 54.000 -0.013 0.000 0.853 289 D CB 1.286 42.115 40.800 0.049 0.000 1.007 289 D HN -0.055 8.055 8.370 -0.123 0.186 0.469 290 Y N -5.194 115.151 120.300 0.076 0.000 2.471 290 Y HA 0.128 nan 4.550 nan 0.000 0.286 290 Y C -1.318 174.643 175.900 0.103 0.000 1.188 290 Y CA -1.237 56.928 58.100 0.108 0.000 1.286 290 Y CB -0.539 38.090 38.460 0.281 0.000 1.072 290 Y HN -0.502 7.767 8.280 -0.019 0.000 0.517 291 T N -3.221 111.308 114.554 -0.042 0.000 2.932 291 T HA 0.584 nan 4.350 nan 0.000 0.289 291 T C -1.642 173.060 174.700 0.003 0.000 1.039 291 T CA -2.420 59.682 62.100 0.002 0.000 1.024 291 T CB 2.772 71.579 68.868 -0.101 0.000 1.090 291 T HN -0.733 7.379 8.240 -0.118 0.057 0.496 292 L N 1.083 122.320 121.223 0.023 0.000 2.436 292 L HA 0.408 nan 4.340 nan 0.000 0.268 292 L C -1.781 175.095 176.870 0.010 0.000 0.974 292 L CA -0.460 54.388 54.840 0.012 0.000 0.826 292 L CB 3.874 45.947 42.059 0.023 0.000 1.291 292 L HN 0.583 8.836 8.230 0.039 0.000 0.406 293 K N 5.675 126.075 120.400 0.001 0.000 2.322 293 K HA 0.239 nan 4.320 nan 0.000 0.283 293 K C -1.035 175.567 176.600 0.005 0.000 1.042 293 K CA 0.515 56.802 56.287 0.001 0.000 0.958 293 K CB 0.189 32.686 32.500 -0.004 0.000 0.984 293 K HN 0.164 8.411 8.250 -0.004 0.000 0.473 294 V N 1.583 121.500 119.914 0.006 0.000 3.204 294 V HA 0.596 nan 4.120 nan 0.000 0.308 294 V C -1.821 174.275 176.094 0.003 0.000 1.324 294 V CA -2.296 60.008 62.300 0.005 0.000 1.042 294 V CB 3.113 34.940 31.823 0.007 0.000 1.167 294 V HN 0.311 8.505 8.190 0.007 0.000 0.478 295 S N -1.791 113.910 115.700 0.002 0.000 2.543 295 S HA 0.373 nan 4.470 nan 0.000 0.273 295 S C -1.464 173.135 174.600 -0.002 0.000 1.152 295 S CA -0.141 58.059 58.200 0.000 0.000 0.910 295 S CB 1.082 64.282 63.200 0.000 0.000 1.105 295 S HN -0.232 8.079 8.310 0.001 0.000 0.465 296 Q N 5.920 125.719 119.800 -0.002 0.000 2.380 296 Q HA 0.012 nan 4.340 nan 0.000 0.181 296 Q C -0.379 175.618 176.000 -0.004 0.000 0.657 296 Q CA 1.024 56.825 55.803 -0.005 0.000 0.819 296 Q CB 0.766 29.501 28.738 -0.006 0.000 1.184 296 Q HN 0.354 8.623 8.270 -0.001 0.000 0.535 297 A N -0.009 122.809 122.820 -0.003 0.000 1.884 297 A HA 0.280 nan 4.320 nan 0.000 0.212 297 A C -0.391 177.193 177.584 -0.001 0.000 1.265 297 A CA 0.804 52.840 52.037 -0.002 0.000 0.626 297 A CB 0.709 19.708 19.000 -0.002 0.000 0.943 297 A HN 0.199 8.348 8.150 -0.002 0.000 0.466 298 G N -3.391 105.409 108.800 0.000 0.000 2.322 298 G HA2 -0.046 nan 3.960 nan 0.000 0.289 298 G HA3 -0.046 nan 3.960 nan 0.000 0.289 298 G C -1.362 173.539 174.900 0.001 0.000 1.687 298 G CA -0.220 44.880 45.100 0.001 0.000 0.944 298 G HN -0.571 7.720 8.290 0.000 0.000 0.718 299 K N 3.814 124.215 120.400 0.002 0.000 0.966 299 K HA -0.321 nan 4.320 nan 0.000 0.755 299 K C 1.037 177.639 176.600 0.003 0.000 2.509 299 K CA 0.853 57.141 56.287 0.002 0.000 1.659 299 K CB 0.066 32.566 32.500 0.001 0.000 2.774 299 K HN 0.342 8.593 8.250 0.002 0.000 0.188 300 T N -3.091 111.464 114.554 0.002 0.000 9.777 300 T HA -0.374 nan 4.350 nan 0.000 0.380 300 T C -0.091 174.614 174.700 0.007 0.000 1.708 300 T CA 2.333 64.436 62.100 0.004 0.000 2.643 300 T CB -0.110 68.760 68.868 0.004 0.000 2.761 300 T HN 0.482 8.723 8.240 0.001 0.000 1.136 301 L N 1.779 123.006 121.223 0.008 0.000 2.268 301 L HA 0.196 nan 4.340 nan 0.000 0.289 301 L C -1.565 175.313 176.870 0.014 0.000 1.064 301 L CA -0.394 54.452 54.840 0.011 0.000 0.824 301 L CB 0.291 42.355 42.059 0.008 0.000 1.202 301 L HN -0.315 7.806 8.230 0.006 0.112 0.433 302 c N 5.127 123.739 118.600 0.021 0.000 2.455 302 c HA 0.699 nan 4.570 nan 0.000 0.320 302 c C -0.901 173.217 174.090 0.046 0.000 1.226 302 c CA -1.209 55.135 56.329 0.025 0.000 1.569 302 c CB 2.531 45.051 42.510 0.017 0.000 2.200 302 c HN 0.113 8.358 8.230 0.024 0.000 0.491 303 L N 2.550 123.805 121.223 0.053 0.000 2.439 303 L HA 0.437 nan 4.340 nan 0.000 0.261 303 L C -1.282 175.663 176.870 0.124 0.000 1.153 303 L CA -0.779 54.110 54.840 0.082 0.000 0.808 303 L CB 1.983 44.083 42.059 0.068 0.000 1.126 303 L HN 0.968 9.222 8.230 0.040 0.000 0.460 304 S N 0.122 115.934 115.700 0.186 0.000 2.438 304 S HA 0.275 nan 4.470 nan 0.000 0.293 304 S C 1.575 176.347 174.600 0.286 0.000 1.141 304 S CA -1.395 56.970 58.200 0.274 0.000 1.080 304 S CB 0.863 64.236 63.200 0.290 0.000 0.978 304 S HN 0.449 8.874 8.310 0.191 0.000 0.479 305 G N 6.575 115.568 108.800 0.321 0.000 3.186 305 G HA2 0.019 nan 3.960 nan 0.000 0.214 305 G HA3 0.019 nan 3.960 nan 0.000 0.214 305 G C -1.888 173.015 174.900 0.005 0.000 1.222 305 G CA 0.114 45.307 45.100 0.155 0.000 0.921 305 G HN 0.865 9.419 8.290 0.439 0.000 0.504 306 F N -0.324 119.684 119.950 0.096 0.000 2.445 306 F HA 0.459 nan 4.527 nan 0.000 0.348 306 F C -1.520 174.312 175.800 0.053 0.000 1.125 306 F CA -1.344 56.680 58.000 0.040 0.000 0.983 306 F CB 2.147 41.133 39.000 -0.022 0.000 1.198 306 F HN -0.619 7.820 8.300 0.383 0.090 0.436 307 M N 5.255 124.926 119.600 0.118 0.000 2.423 307 M HA 0.383 nan 4.480 nan 0.000 0.335 307 M C -1.679 174.655 176.300 0.056 0.000 1.177 307 M CA -1.379 53.992 55.300 0.117 0.000 1.038 307 M CB 4.339 36.965 32.600 0.043 0.000 1.641 307 M HN 0.811 9.117 8.290 0.026 0.000 0.455 308 G N 2.711 111.561 108.800 0.083 0.000 2.319 308 G HA2 0.416 nan 3.960 nan 0.000 0.308 308 G HA3 0.416 nan 3.960 nan 0.000 0.308 308 G C -2.399 172.470 174.900 -0.050 0.000 1.117 308 G CA -0.770 44.320 45.100 -0.016 0.000 0.903 308 G HN 0.295 8.571 8.290 0.163 0.112 0.436 309 M N 5.044 124.576 119.600 -0.113 0.000 2.322 309 M HA 0.215 nan 4.480 nan 0.000 0.286 309 M C -2.305 173.925 176.300 -0.116 0.000 1.111 309 M CA -0.888 54.357 55.300 -0.091 0.000 0.941 309 M CB 4.125 36.677 32.600 -0.080 0.000 1.671 309 M HN 0.444 8.522 8.290 -0.181 0.104 0.470 310 D N 6.318 126.668 120.400 -0.082 0.000 2.359 310 D HA 0.262 nan 4.640 nan 0.000 0.230 310 D C -1.226 175.041 176.300 -0.054 0.000 1.118 310 D CA -0.051 53.904 54.000 -0.075 0.000 0.844 310 D CB 0.499 41.269 40.800 -0.050 0.000 1.059 310 D HN 0.198 8.531 8.370 -0.062 0.000 0.493 311 I N 5.896 126.432 120.570 -0.057 0.000 2.325 311 I HA 0.191 nan 4.170 nan 0.000 0.291 311 I C -1.418 174.692 176.117 -0.011 0.000 1.019 311 I CA -2.606 58.674 61.300 -0.033 0.000 1.302 311 I CB 0.874 38.846 38.000 -0.048 0.000 1.401 311 I HN -0.066 8.098 8.210 -0.077 0.000 0.485 312 P HA 0.364 nan 4.420 nan 0.000 0.276 312 P C -2.189 175.123 177.300 0.020 0.000 1.252 312 P CA -2.275 60.830 63.100 0.008 0.000 0.802 312 P CB -0.672 31.033 31.700 0.008 0.000 1.035 313 P HA 0.028 nan 4.420 nan 0.000 0.266 313 P C -1.437 175.880 177.300 0.029 0.000 1.186 313 P CA -0.035 63.081 63.100 0.026 0.000 0.767 313 P CB -0.954 30.759 31.700 0.021 0.000 0.820 314 P HA 0.078 nan 4.420 nan 0.000 0.239 314 P C 0.165 177.495 177.300 0.049 0.000 1.188 314 P CA 0.681 63.801 63.100 0.035 0.000 0.794 314 P CB 0.922 32.639 31.700 0.028 0.000 0.937 315 S N 0.292 116.033 115.700 0.069 0.000 2.345 315 S HA -0.083 nan 4.470 nan 0.000 0.219 315 S C 1.364 176.011 174.600 0.080 0.000 1.031 315 S CA 1.673 59.936 58.200 0.104 0.000 0.984 315 S CB 0.231 63.533 63.200 0.171 0.000 0.874 315 S HN 0.318 8.668 8.310 0.068 0.000 0.451 316 G N 1.401 110.234 108.800 0.055 0.000 2.557 316 G HA2 0.169 nan 3.960 nan 0.000 0.292 316 G HA3 0.169 nan 3.960 nan 0.000 0.292 316 G C -2.761 172.162 174.900 0.038 0.000 1.237 316 G CA -1.710 43.412 45.100 0.036 0.000 0.978 316 G HN -0.710 7.611 8.290 0.051 0.000 0.498 317 P HA 0.024 nan 4.420 nan 0.000 0.274 317 P C -1.972 175.360 177.300 0.053 0.000 1.231 317 P CA 0.076 63.194 63.100 0.030 0.000 0.790 317 P CB 0.934 32.654 31.700 0.033 0.000 0.951 318 L N -0.013 121.226 121.223 0.026 0.000 2.482 318 L HA 0.314 nan 4.340 nan 0.000 0.263 318 L C -0.820 176.081 176.870 0.052 0.000 0.957 318 L CA -0.627 54.250 54.840 0.063 0.000 0.836 318 L CB 3.913 45.962 42.059 -0.017 0.000 1.324 318 L HN -0.068 8.146 8.230 -0.027 0.000 0.406 319 W N 0.849 122.113 121.300 -0.062 0.000 2.359 319 W HA 0.400 nan 4.660 nan 0.000 0.344 319 W C -0.735 175.724 176.519 -0.099 0.000 1.170 319 W CA -0.385 56.918 57.345 -0.069 0.000 1.296 319 W CB 2.078 31.494 29.460 -0.074 0.000 1.197 319 W HN -0.030 8.378 8.180 0.380 0.000 0.618 320 I N 0.492 121.125 120.570 0.104 0.000 2.418 320 I HA 0.498 nan 4.170 nan 0.000 0.287 320 I C -1.080 175.028 176.117 -0.016 0.000 1.008 320 I CA -0.880 60.422 61.300 0.004 0.000 1.104 320 I CB 2.043 40.013 38.000 -0.049 0.000 1.264 320 I HN 0.761 9.033 8.210 0.103 0.000 0.438 321 L N 7.526 128.701 121.223 -0.080 0.000 2.259 321 L HA 0.451 nan 4.340 nan 0.000 0.288 321 L C -0.827 175.997 176.870 -0.078 0.000 1.051 321 L CA -1.043 53.695 54.840 -0.171 0.000 0.824 321 L CB -0.685 41.095 42.059 -0.464 0.000 1.206 321 L HN 0.427 8.615 8.230 -0.069 0.000 0.429 322 G N 2.123 110.892 108.800 -0.051 0.000 2.695 322 G HA2 0.382 nan 3.960 nan 0.000 0.213 322 G HA3 0.382 nan 3.960 nan 0.000 0.213 322 G C 0.153 175.047 174.900 -0.011 0.000 1.406 322 G CA -1.185 43.892 45.100 -0.037 0.000 1.049 322 G HN -0.072 8.174 8.290 -0.074 0.000 0.573 323 D N 1.226 121.601 120.400 -0.042 0.000 2.158 323 D HA -0.303 nan 4.640 nan 0.000 0.197 323 D C 2.777 179.057 176.300 -0.033 0.000 0.995 323 D CA 3.292 57.261 54.000 -0.051 0.000 0.846 323 D CB -0.259 40.502 40.800 -0.064 0.000 0.941 323 D HN 0.024 8.362 8.370 -0.053 0.000 0.456 324 V N -0.299 119.602 119.914 -0.023 0.000 2.282 324 V HA -0.431 nan 4.120 nan 0.000 0.249 324 V C 1.841 177.957 176.094 0.038 0.000 1.057 324 V CA 4.174 66.469 62.300 -0.009 0.000 1.032 324 V CB -0.537 31.262 31.823 -0.040 0.000 0.645 324 V HN -0.256 7.912 8.190 -0.036 0.000 0.447 325 F N -0.065 119.836 119.950 -0.083 0.000 2.187 325 F HA -0.305 nan 4.527 nan 0.000 0.295 325 F C 1.381 177.167 175.800 -0.024 0.000 1.091 325 F CA 3.424 61.400 58.000 -0.040 0.000 1.308 325 F CB 1.176 40.105 39.000 -0.119 0.000 1.030 325 F HN -0.610 7.701 8.300 0.163 0.087 0.487 326 I N -2.573 118.074 120.570 0.129 0.000 2.614 326 I HA -0.493 nan 4.170 nan 0.000 0.258 326 I C 1.997 178.061 176.117 -0.087 0.000 1.189 326 I CA 3.047 64.366 61.300 0.032 0.000 1.462 326 I CB -0.555 37.443 38.000 -0.002 0.000 1.092 326 I HN -0.165 8.142 8.210 0.162 0.000 0.442 327 G N -1.709 107.021 108.800 -0.117 0.000 2.471 327 G HA2 -0.248 nan 3.960 nan 0.000 0.219 327 G HA3 -0.248 nan 3.960 nan 0.000 0.219 327 G C 0.086 174.868 174.900 -0.198 0.000 1.125 327 G CA 1.235 46.238 45.100 -0.162 0.000 0.775 327 G HN 0.246 8.353 8.290 -0.079 0.135 0.548 328 R N -1.952 118.368 120.500 -0.301 0.000 2.175 328 R HA 0.124 nan 4.340 nan 0.000 0.202 328 R C -0.513 175.339 176.300 -0.748 0.000 1.018 328 R CA -0.004 55.780 56.100 -0.527 0.000 1.029 328 R CB 2.111 32.013 30.300 -0.663 0.000 0.959 328 R HN -0.540 7.411 8.270 -0.284 0.148 0.480 329 Y N -2.222 117.922 120.300 -0.259 0.000 2.331 329 Y HA 0.285 nan 4.550 nan 0.000 0.334 329 Y C -1.278 174.648 175.900 0.042 0.000 0.960 329 Y CA -1.585 56.428 58.100 -0.144 0.000 1.130 329 Y CB 1.584 39.775 38.460 -0.449 0.000 1.164 329 Y HN -0.457 7.523 8.280 -0.345 0.093 0.458 330 Y N 6.678 127.077 120.300 0.166 0.000 2.569 330 Y HA -0.076 nan 4.550 nan 0.000 0.332 330 Y C -1.277 174.693 175.900 0.116 0.000 1.120 330 Y CA 1.169 59.364 58.100 0.158 0.000 1.416 330 Y CB 0.915 39.489 38.460 0.190 0.000 1.210 330 Y HN 0.627 9.167 8.280 0.433 0.000 0.528 331 T N 9.413 123.835 114.554 -0.221 0.000 2.794 331 T HA 0.378 nan 4.350 nan 0.000 0.280 331 T C -1.827 172.575 174.700 -0.498 0.000 0.987 331 T CA -0.344 61.589 62.100 -0.279 0.000 0.993 331 T CB 0.961 69.632 68.868 -0.329 0.000 0.939 331 T HN -0.130 7.901 8.240 -0.350 0.000 0.449 332 V N 5.881 125.460 119.914 -0.558 0.000 2.384 332 V HA 0.725 nan 4.120 nan 0.000 0.287 332 V C -1.246 174.443 176.094 -0.674 0.000 1.020 332 V CA -1.151 60.883 62.300 -0.443 0.000 0.850 332 V CB 1.551 33.243 31.823 -0.218 0.000 0.987 332 V HN 0.745 8.575 8.190 -0.601 0.000 0.436 333 F N 7.768 127.269 119.950 -0.747 0.000 2.385 333 F HA 0.354 nan 4.527 nan 0.000 0.360 333 F C -1.553 173.802 175.800 -0.741 0.000 1.122 333 F CA -1.065 56.249 58.000 -1.143 0.000 1.090 333 F CB 1.435 39.156 39.000 -2.132 0.000 1.150 333 F HN 0.912 8.891 8.300 -0.535 0.000 0.472 334 D N 4.644 124.990 120.400 -0.091 0.000 2.427 334 D HA 0.327 nan 4.640 nan 0.000 0.226 334 D C 0.300 176.816 176.300 0.360 0.000 1.076 334 D CA -1.787 52.286 54.000 0.121 0.000 0.849 334 D CB 1.271 42.119 40.800 0.079 0.000 1.052 334 D HN 0.232 8.592 8.370 -0.016 0.000 0.515 335 R N 4.720 125.464 120.500 0.407 0.000 2.236 335 R HA -0.087 nan 4.340 nan 0.000 0.208 335 R C 1.357 177.815 176.300 0.265 0.000 1.036 335 R CA 1.199 57.541 56.100 0.403 0.000 1.001 335 R CB -0.301 30.268 30.300 0.448 0.000 0.896 335 R HN 0.382 8.881 8.270 0.380 0.000 0.464 336 D N -1.342 119.184 120.400 0.209 0.000 2.224 336 D HA -0.041 nan 4.640 nan 0.000 0.205 336 D C 0.605 176.966 176.300 0.102 0.000 0.965 336 D CA 2.334 56.414 54.000 0.134 0.000 0.852 336 D CB 0.269 41.127 40.800 0.097 0.000 0.947 336 D HN -0.287 8.292 8.370 0.222 -0.076 0.494 337 N N -4.246 114.520 118.700 0.110 0.000 2.143 337 N HA 0.149 nan 4.740 nan 0.000 0.222 337 N C -1.193 174.384 175.510 0.111 0.000 1.264 337 N CA -0.371 52.720 53.050 0.067 0.000 0.897 337 N CB 2.149 40.627 38.487 -0.015 0.000 1.092 337 N HN -0.648 7.953 8.380 0.149 -0.132 0.516 338 N N -3.044 115.782 118.700 0.210 0.000 2.735 338 N HA -0.438 nan 4.740 nan 0.000 0.248 338 N C -1.999 173.676 175.510 0.274 0.000 1.083 338 N CA 1.598 54.812 53.050 0.274 0.000 0.703 338 N CB -1.866 36.712 38.487 0.153 0.000 1.005 338 N HN 0.271 8.697 8.380 0.248 0.103 0.550 339 R N -5.751 114.909 120.500 0.265 0.000 2.832 339 R HA 0.848 nan 4.340 nan 0.000 0.271 339 R C -1.870 174.554 176.300 0.208 0.000 0.996 339 R CA -1.654 54.567 56.100 0.202 0.000 0.977 339 R CB 3.207 33.561 30.300 0.090 0.000 1.168 339 R HN -0.840 7.594 8.270 0.274 0.000 0.482 340 V N -0.658 119.280 119.914 0.040 0.000 2.555 340 V HA 0.680 nan 4.120 nan 0.000 0.302 340 V C -1.281 174.492 176.094 -0.536 0.000 1.038 340 V CA -1.719 60.385 62.300 -0.328 0.000 0.887 340 V CB 2.570 34.158 31.823 -0.392 0.000 0.991 340 V HN 0.629 8.840 8.190 0.035 0.000 0.434 341 G N 3.780 112.166 108.800 -0.690 0.000 2.452 341 G HA2 0.912 nan 3.960 nan 0.000 0.324 341 G HA3 0.912 nan 3.960 nan 0.000 0.324 341 G C -2.651 171.723 174.900 -0.878 0.000 1.214 341 G CA -1.574 42.988 45.100 -0.896 0.000 0.947 341 G HN 0.528 8.307 8.290 -0.670 0.109 0.478 342 F N 2.024 121.831 119.950 -0.239 0.000 2.508 342 F HA 0.856 nan 4.527 nan 0.000 0.325 342 F C -1.894 173.915 175.800 0.017 0.000 1.090 342 F CA -2.374 55.583 58.000 -0.072 0.000 0.945 342 F CB 3.547 42.526 39.000 -0.035 0.000 1.156 342 F HN 0.568 8.604 8.300 -0.441 0.000 0.463 343 A N 0.799 123.806 122.820 0.312 0.000 2.539 343 A HA 0.602 nan 4.320 nan 0.000 0.296 343 A C -2.520 175.305 177.584 0.401 0.000 1.073 343 A CA -1.635 50.566 52.037 0.274 0.000 0.700 343 A CB 3.565 22.632 19.000 0.112 0.000 1.296 343 A HN 0.521 8.901 8.150 0.384 0.000 0.405 344 E N 0.869 121.278 120.200 0.347 0.000 2.366 344 E HA -0.018 nan 4.350 nan 0.000 0.266 344 E C -0.718 175.982 176.600 0.165 0.000 1.015 344 E CA -0.826 55.702 56.400 0.214 0.000 0.906 344 E CB 1.116 30.903 29.700 0.144 0.000 0.979 344 E HN 0.328 8.857 8.360 0.282 0.000 0.443 345 A N 6.275 129.166 122.820 0.118 0.000 2.425 345 A HA 0.149 nan 4.320 nan 0.000 0.242 345 A C -1.484 176.202 177.584 0.171 0.000 1.077 345 A CA -0.040 52.152 52.037 0.259 0.000 0.781 345 A CB 0.604 19.784 19.000 0.300 0.000 1.020 345 A HN 0.451 8.457 8.150 -0.064 0.105 0.494 346 A N 0.000 122.944 122.820 0.206 0.000 2.254 346 A HA 0.000 nan 4.320 nan 0.000 0.244 346 A CA 0.000 52.107 52.037 0.116 0.000 0.836 346 A CB 0.000 19.018 19.000 0.030 0.000 0.831 346 A HN 0.000 8.247 8.150 0.299 0.083 0.486