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_D 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 3.959 3.960 -0.002 0.000 0.244 106 G C 0.000 174.905 174.900 0.008 0.000 0.946 106 G CA 0.000 45.105 45.100 0.009 0.000 0.502 107 G N -1.611 107.192 108.800 0.004 0.000 2.543 107 G HA2 0.697 nan 3.960 nan 0.000 0.290 107 G HA3 0.697 nan 3.960 nan 0.000 0.290 107 G C -0.553 174.346 174.900 -0.002 0.000 1.310 107 G CA -0.001 45.099 45.100 0.001 0.000 1.025 107 G HN 1.294 9.585 8.290 0.002 0.000 0.502 108 V N -2.469 117.441 119.914 -0.007 0.000 3.103 108 V HA 0.323 nan 4.120 nan 0.000 0.318 108 V C -0.760 175.323 176.094 -0.019 0.000 1.114 108 V CA -1.239 61.053 62.300 -0.013 0.000 1.020 108 V CB 2.221 34.033 31.823 -0.019 0.000 1.085 108 V HN -0.023 8.162 8.190 -0.008 0.000 0.446 109 K N 1.181 121.568 120.400 -0.022 0.000 2.604 109 K HA 0.292 nan 4.320 nan 0.000 0.247 109 K C -1.720 174.864 176.600 -0.027 0.000 0.956 109 K CA -0.534 55.739 56.287 -0.023 0.000 0.896 109 K CB 1.059 33.548 32.500 -0.017 0.000 1.131 109 K HN 0.168 8.404 8.250 -0.022 0.000 0.440 110 V N 4.370 124.265 119.914 -0.032 0.000 2.385 110 V HA 0.050 nan 4.120 nan 0.000 0.269 110 V C -0.478 175.603 176.094 -0.020 0.000 1.043 110 V CA -0.979 61.300 62.300 -0.035 0.000 0.906 110 V CB -0.293 31.504 31.823 -0.043 0.000 0.995 110 V HN 0.335 8.504 8.190 -0.034 0.000 0.467 111 E N 6.830 127.021 120.200 -0.015 0.000 2.222 111 E HA 0.279 nan 4.350 nan 0.000 0.272 111 E C -0.482 176.123 176.600 0.007 0.000 0.982 111 E CA -1.061 55.339 56.400 -0.001 0.000 0.842 111 E CB 1.715 31.413 29.700 -0.002 0.000 1.144 111 E HN 0.080 8.742 8.360 -0.020 -0.314 0.397 112 R N -1.611 118.903 120.500 0.023 0.000 3.336 112 R HA -0.282 nan 4.340 nan 0.000 0.260 112 R C -0.798 175.527 176.300 0.042 0.000 1.032 112 R CA 0.551 56.671 56.100 0.033 0.000 0.693 112 R CB -1.740 28.570 30.300 0.017 0.000 1.134 112 R HN 0.335 8.620 8.270 0.026 0.000 0.433 113 Q N -1.010 118.830 119.800 0.066 0.000 2.267 113 Q HA 0.083 nan 4.340 nan 0.000 0.255 113 Q C -0.449 175.650 176.000 0.166 0.000 0.923 113 Q CA 0.001 55.858 55.803 0.090 0.000 0.925 113 Q CB 0.934 29.720 28.738 0.080 0.000 1.195 113 Q HN -0.293 8.018 8.270 0.069 0.000 0.417 114 V N 7.500 127.484 119.914 0.117 0.000 2.465 114 V HA 0.110 nan 4.120 nan 0.000 0.279 114 V C -1.267 174.915 176.094 0.146 0.000 1.045 114 V CA 0.036 62.376 62.300 0.067 0.000 0.938 114 V CB -0.110 31.710 31.823 -0.005 0.000 0.986 114 V HN 0.402 8.639 8.190 0.079 0.000 0.467 115 F N 1.666 121.608 119.950 -0.013 0.000 2.643 115 F HA 0.470 nan 4.527 nan 0.000 0.314 115 F C -0.856 174.934 175.800 -0.016 0.000 1.096 115 F CA -2.049 55.942 58.000 -0.015 0.000 0.953 115 F CB 1.644 40.635 39.000 -0.015 0.000 1.345 115 F HN -0.272 7.770 8.300 -0.430 0.000 0.468 116 G N -0.953 107.856 108.800 0.014 0.000 2.437 116 G HA2 0.105 nan 3.960 nan 0.000 0.319 116 G HA3 0.105 nan 3.960 nan 0.000 0.319 116 G C -0.787 174.127 174.900 0.023 0.000 1.158 116 G CA -0.733 44.317 45.100 -0.083 0.000 0.899 116 G HN 0.105 8.503 8.290 0.180 0.000 0.502 117 E N 0.041 120.213 120.200 -0.047 0.000 2.114 117 E HA 0.019 nan 4.350 nan 0.000 0.266 117 E C -0.987 175.617 176.600 0.007 0.000 0.896 117 E CA -1.068 55.356 56.400 0.041 0.000 0.750 117 E CB 1.472 31.172 29.700 0.000 0.000 1.121 117 E HN 0.221 8.513 8.360 -0.113 0.000 0.413 118 A N 3.886 126.712 122.820 0.010 0.000 2.409 118 A HA 0.181 nan 4.320 nan 0.000 0.267 118 A C 0.290 177.866 177.584 -0.015 0.000 1.127 118 A CA 0.385 52.408 52.037 -0.023 0.000 0.795 118 A CB 0.388 19.350 19.000 -0.063 0.000 1.061 118 A HN 0.359 8.529 8.150 0.033 0.000 0.502 119 T N -2.377 112.168 114.554 -0.015 0.000 2.990 119 T HA 0.051 nan 4.350 nan 0.000 0.249 119 T C 0.117 174.815 174.700 -0.004 0.000 1.039 119 T CA 0.252 62.348 62.100 -0.007 0.000 1.036 119 T CB 0.308 69.171 68.868 -0.007 0.000 0.994 119 T HN 0.478 8.707 8.240 -0.018 0.000 0.489 120 K N 1.389 121.787 120.400 -0.004 0.000 2.482 120 K HA 0.271 nan 4.320 nan 0.000 0.251 120 K C -1.678 174.930 176.600 0.014 0.000 0.936 120 K CA 0.032 56.325 56.287 0.009 0.000 0.791 120 K CB 1.469 33.977 32.500 0.014 0.000 1.213 120 K HN -0.056 8.189 8.250 -0.010 0.000 0.428 121 Q N 2.099 121.921 119.800 0.036 0.000 2.483 121 Q HA 0.288 nan 4.340 nan 0.000 0.245 121 Q C -2.387 173.690 176.000 0.128 0.000 0.902 121 Q CA -1.670 54.184 55.803 0.085 0.000 0.767 121 Q CB 1.140 29.908 28.738 0.050 0.000 1.341 121 Q HN 0.169 8.461 8.270 0.038 0.000 0.453 122 P HA 0.153 nan 4.420 nan 0.000 0.282 122 P C -0.555 176.798 177.300 0.087 0.000 1.259 122 P CA -0.397 62.756 63.100 0.088 0.000 0.826 122 P CB 0.724 32.459 31.700 0.058 0.000 1.064 123 G N -0.883 107.942 108.800 0.042 0.000 2.570 123 G HA2 -0.211 nan 3.960 nan 0.000 0.686 123 G HA3 -0.211 nan 3.960 nan 0.000 0.686 123 G C 0.449 175.338 174.900 -0.018 0.000 1.257 123 G CA -0.815 44.287 45.100 0.004 0.000 0.846 123 G HN -0.376 7.936 8.290 0.037 0.000 0.627 124 I N -0.070 120.472 120.570 -0.046 0.000 2.394 124 I HA -0.233 nan 4.170 nan 0.000 0.251 124 I C 1.626 177.680 176.117 -0.106 0.000 1.136 124 I CA 1.826 63.091 61.300 -0.058 0.000 1.425 124 I CB -0.402 37.566 38.000 -0.053 0.000 1.079 124 I HN 0.308 8.493 8.210 -0.042 0.000 0.425 125 T N 1.836 116.282 114.554 -0.181 0.000 2.580 125 T HA -0.309 nan 4.350 nan 0.000 0.265 125 T C 1.930 176.380 174.700 -0.417 0.000 1.063 125 T CA 4.039 65.933 62.100 -0.344 0.000 1.170 125 T CB -0.274 68.285 68.868 -0.515 0.000 0.863 125 T HN 0.031 8.139 8.240 -0.157 0.038 0.418 126 F N -1.869 118.035 119.950 -0.076 0.000 2.604 126 F HA -0.003 nan 4.527 nan 0.000 0.298 126 F C 1.259 176.969 175.800 -0.149 0.000 1.131 126 F CA 1.734 59.648 58.000 -0.143 0.000 1.457 126 F CB -0.495 38.461 39.000 -0.074 0.000 1.095 126 F HN 0.034 8.126 8.300 -0.347 0.000 0.574 127 I N -1.296 119.276 120.570 0.004 0.000 2.233 127 I HA -0.397 nan 4.170 nan 0.000 0.243 127 I C 0.801 176.882 176.117 -0.061 0.000 1.093 127 I CA 2.519 63.809 61.300 -0.017 0.000 1.380 127 I CB -0.349 37.641 38.000 -0.017 0.000 1.067 127 I HN -0.645 7.415 8.210 -0.021 0.138 0.413 128 A N -2.156 120.610 122.820 -0.091 0.000 1.930 128 A HA -0.040 nan 4.320 nan 0.000 0.215 128 A C 0.010 177.514 177.584 -0.134 0.000 1.176 128 A CA 0.784 52.765 52.037 -0.093 0.000 0.632 128 A CB 0.677 19.626 19.000 -0.085 0.000 0.819 128 A HN -0.260 7.829 8.150 -0.103 0.000 0.445 129 A N -1.486 121.194 122.820 -0.233 0.000 2.580 129 A HA -0.126 nan 4.320 nan 0.000 0.244 129 A C -0.035 177.327 177.584 -0.370 0.000 1.045 129 A CA 0.417 52.202 52.037 -0.420 0.000 0.761 129 A CB 0.218 18.680 19.000 -0.897 0.000 0.962 129 A HN -0.603 7.406 8.150 -0.234 0.000 0.512 130 K N 2.323 122.618 120.400 -0.176 0.000 2.442 130 K HA -0.174 nan 4.320 nan 0.000 0.198 130 K C -1.413 175.211 176.600 0.040 0.000 1.042 130 K CA 0.902 57.175 56.287 -0.024 0.000 0.958 130 K CB -0.069 32.475 32.500 0.073 0.000 0.766 130 K HN 0.371 8.571 8.250 -0.083 0.000 0.474 131 F N -6.500 113.489 119.950 0.066 0.000 2.425 131 F HA 0.293 nan 4.527 nan 0.000 0.331 131 F C 0.012 175.853 175.800 0.067 0.000 1.085 131 F CA -1.839 56.199 58.000 0.063 0.000 1.028 131 F CB 1.272 40.314 39.000 0.070 0.000 1.177 131 F HN -0.754 7.141 8.300 -0.539 0.082 0.487 132 D N 1.159 121.701 120.400 0.236 0.000 2.149 132 D HA -0.060 nan 4.640 nan 0.000 0.201 132 D C 0.487 176.893 176.300 0.177 0.000 0.972 132 D CA 0.937 55.017 54.000 0.133 0.000 0.835 132 D CB 0.264 41.112 40.800 0.080 0.000 0.966 132 D HN 0.410 8.928 8.370 0.246 0.000 0.476 133 G N -2.069 106.902 108.800 0.285 0.000 2.731 133 G HA2 0.188 nan 3.960 nan 0.000 0.309 133 G HA3 0.188 nan 3.960 nan 0.000 0.309 133 G C -2.113 172.882 174.900 0.158 0.000 1.273 133 G CA -0.392 44.823 45.100 0.191 0.000 0.798 133 G HN -0.571 7.922 8.290 0.337 0.000 0.509 134 I N 0.579 121.175 120.570 0.044 0.000 2.533 134 I HA 0.191 nan 4.170 nan 0.000 0.290 134 I C -1.024 175.080 176.117 -0.021 0.000 1.056 134 I CA -0.021 61.260 61.300 -0.030 0.000 1.057 134 I CB 2.770 40.773 38.000 0.005 0.000 1.240 134 I HN -0.012 8.220 8.210 0.035 0.000 0.423 135 L N 8.386 129.584 121.223 -0.042 0.000 2.294 135 L HA 0.308 nan 4.340 nan 0.000 0.283 135 L C -0.426 176.423 176.870 -0.036 0.000 1.015 135 L CA -0.348 54.473 54.840 -0.030 0.000 0.831 135 L CB 0.858 42.893 42.059 -0.040 0.000 1.217 135 L HN 0.198 8.387 8.230 -0.068 0.000 0.420 136 G N 3.687 112.476 108.800 -0.019 0.000 2.403 136 G HA2 0.171 nan 3.960 nan 0.000 0.259 136 G HA3 0.171 nan 3.960 nan 0.000 0.259 136 G C -0.681 174.199 174.900 -0.033 0.000 1.244 136 G CA -0.446 44.644 45.100 -0.016 0.000 0.849 136 G HN 0.149 8.437 8.290 -0.004 0.000 0.532 137 M N 1.766 121.343 119.600 -0.038 0.000 2.705 137 M HA 0.176 nan 4.480 nan 0.000 0.387 137 M C -0.739 175.637 176.300 0.127 0.000 1.204 137 M CA -0.935 54.317 55.300 -0.080 0.000 0.905 137 M CB 0.678 33.087 32.600 -0.318 0.000 1.394 137 M HN 0.110 8.390 8.290 -0.018 0.000 0.515 138 A N -0.161 122.727 122.820 0.113 0.000 2.450 138 A HA 0.530 nan 4.320 nan 0.000 0.281 138 A C -1.303 176.227 177.584 -0.089 0.000 1.372 138 A CA -0.732 51.374 52.037 0.115 0.000 0.886 138 A CB 1.114 20.157 19.000 0.071 0.000 1.462 138 A HN -0.529 7.590 8.150 0.050 0.060 0.514 139 Y N -2.366 117.843 120.300 -0.151 0.000 2.309 139 Y HA 0.040 nan 4.550 nan 0.000 0.327 139 Y C -0.120 175.720 175.900 -0.100 0.000 1.172 139 Y CA -1.195 56.816 58.100 -0.149 0.000 1.280 139 Y CB -0.301 38.006 38.460 -0.254 0.000 1.234 139 Y HN -0.245 8.048 8.280 0.022 0.000 0.512 140 P HA -0.307 nan 4.420 nan 0.000 0.218 140 P C 1.464 178.777 177.300 0.020 0.000 1.146 140 P CA 2.549 65.680 63.100 0.052 0.000 0.813 140 P CB 0.035 31.771 31.700 0.061 0.000 0.778 141 R N -0.066 120.445 120.500 0.019 0.000 2.139 141 R HA -0.200 nan 4.340 nan 0.000 0.243 141 R C 1.118 177.380 176.300 -0.064 0.000 1.145 141 R CA 2.188 58.265 56.100 -0.037 0.000 0.976 141 R CB -0.537 29.714 30.300 -0.083 0.000 0.866 141 R HN 0.329 8.603 8.270 0.072 0.040 0.449 142 I N -8.093 112.424 120.570 -0.090 0.000 3.889 142 I HA 0.271 nan 4.170 nan 0.000 0.332 142 I C -0.835 175.240 176.117 -0.070 0.000 1.493 142 I CA -1.148 60.080 61.300 -0.120 0.000 1.158 142 I CB -0.768 37.069 38.000 -0.272 0.000 1.117 142 I HN -0.306 7.846 8.210 -0.073 0.013 0.411 143 S N 2.740 118.419 115.700 -0.036 0.000 2.510 143 S HA -0.040 nan 4.470 nan 0.000 0.279 143 S C 0.240 174.833 174.600 -0.012 0.000 1.284 143 S CA 0.062 58.252 58.200 -0.017 0.000 1.059 143 S CB 0.968 64.165 63.200 -0.004 0.000 0.901 143 S HN -0.529 7.608 8.310 -0.030 0.156 0.491 144 V N 6.300 126.211 119.914 -0.005 0.000 2.715 144 V HA -0.159 nan 4.120 nan 0.000 0.299 144 V C 0.422 176.512 176.094 -0.006 0.000 1.054 144 V CA 1.104 63.402 62.300 -0.003 0.000 1.077 144 V CB -0.033 31.792 31.823 0.004 0.000 0.972 144 V HN 0.487 8.676 8.190 -0.001 0.000 0.484 145 N N 2.525 121.219 118.700 -0.009 0.000 2.714 145 N HA -0.431 nan 4.740 nan 0.000 0.250 145 N C -0.849 174.654 175.510 -0.011 0.000 1.117 145 N CA 1.081 54.124 53.050 -0.012 0.000 0.719 145 N CB -1.574 36.902 38.487 -0.018 0.000 1.081 145 N HN 0.611 8.987 8.380 -0.007 0.000 0.557 146 N N -4.369 114.326 118.700 -0.009 0.000 2.707 146 N HA -0.408 nan 4.740 nan 0.000 0.253 146 N C -0.657 174.851 175.510 -0.003 0.000 0.998 146 N CA 1.296 54.342 53.050 -0.006 0.000 0.751 146 N CB -0.863 37.620 38.487 -0.007 0.000 0.920 146 N HN -0.402 7.923 8.380 -0.009 0.050 0.539 147 V N -2.589 117.324 119.914 -0.002 0.000 2.686 147 V HA -0.091 nan 4.120 nan 0.000 0.295 147 V C 0.572 176.671 176.094 0.009 0.000 1.055 147 V CA -0.093 62.207 62.300 0.001 0.000 1.050 147 V CB 1.061 32.885 31.823 0.002 0.000 0.984 147 V HN -0.559 7.629 8.190 -0.002 0.000 0.482 148 L N 6.733 127.963 121.223 0.011 0.000 2.418 148 L HA 0.231 nan 4.340 nan 0.000 0.274 148 L C -1.922 174.960 176.870 0.021 0.000 1.135 148 L CA -2.434 52.415 54.840 0.015 0.000 0.870 148 L CB -0.082 41.983 42.059 0.010 0.000 1.154 148 L HN 0.093 8.328 8.230 0.008 0.000 0.462 149 P HA 0.054 nan 4.420 nan 0.000 0.275 149 P C 0.365 177.684 177.300 0.031 0.000 1.228 149 P CA -0.612 62.507 63.100 0.032 0.000 0.786 149 P CB 0.648 32.369 31.700 0.035 0.000 0.927 150 V N 2.537 122.466 119.914 0.026 0.000 2.277 150 V HA -0.472 nan 4.120 nan 0.000 0.253 150 V C 1.781 177.876 176.094 0.000 0.000 1.067 150 V CA 4.426 66.732 62.300 0.009 0.000 1.047 150 V CB -0.434 31.389 31.823 0.001 0.000 0.649 150 V HN 0.649 8.854 8.190 0.026 0.000 0.447 151 F N -1.239 118.642 119.950 -0.114 0.000 2.186 151 F HA -0.407 nan 4.527 nan 0.000 0.299 151 F C 1.194 176.969 175.800 -0.042 0.000 1.090 151 F CA 3.865 61.793 58.000 -0.120 0.000 1.307 151 F CB -0.059 38.813 39.000 -0.214 0.000 1.019 151 F HN -0.072 8.311 8.300 0.138 0.000 0.489 152 D N -0.269 120.151 120.400 0.032 0.000 2.144 152 D HA -0.381 nan 4.640 nan 0.000 0.199 152 D C 2.137 178.385 176.300 -0.087 0.000 0.984 152 D CA 4.472 58.462 54.000 -0.016 0.000 0.834 152 D CB -0.403 40.422 40.800 0.041 0.000 0.955 152 D HN -0.172 8.185 8.370 0.108 0.078 0.465 153 N N -0.059 118.596 118.700 -0.075 0.000 2.142 153 N HA -0.175 nan 4.740 nan 0.000 0.186 153 N C 2.052 177.490 175.510 -0.120 0.000 1.023 153 N CA 2.962 55.969 53.050 -0.072 0.000 0.852 153 N CB 0.328 38.791 38.487 -0.040 0.000 0.998 153 N HN -0.245 8.108 8.380 -0.046 0.000 0.424 154 L N 0.443 121.550 121.223 -0.193 0.000 2.017 154 L HA -0.411 nan 4.340 nan 0.000 0.208 154 L C 1.526 178.230 176.870 -0.277 0.000 1.073 154 L CA 3.514 58.209 54.840 -0.241 0.000 0.745 154 L CB -0.026 41.834 42.059 -0.331 0.000 0.894 154 L HN -0.056 8.057 8.230 -0.194 0.000 0.432 155 M N -1.977 117.390 119.600 -0.389 0.000 2.065 155 M HA -0.549 nan 4.480 nan 0.000 0.259 155 M C 2.761 178.979 176.300 -0.136 0.000 1.069 155 M CA 3.986 59.113 55.300 -0.288 0.000 1.110 155 M CB -0.174 32.281 32.600 -0.241 0.000 1.328 155 M HN 0.113 8.109 8.290 -0.489 0.000 0.405 156 Q N -0.594 119.144 119.800 -0.104 0.000 2.096 156 Q HA -0.349 nan 4.340 nan 0.000 0.204 156 Q C 1.980 177.948 176.000 -0.053 0.000 0.982 156 Q CA 2.867 58.636 55.803 -0.056 0.000 0.850 156 Q CB -0.062 28.651 28.738 -0.042 0.000 0.901 156 Q HN -0.103 8.095 8.270 -0.120 0.000 0.422 157 Q N -3.533 116.227 119.800 -0.067 0.000 2.515 157 Q HA -0.138 nan 4.340 nan 0.000 0.212 157 Q C -0.462 175.508 176.000 -0.051 0.000 0.970 157 Q CA 0.272 56.043 55.803 -0.053 0.000 0.941 157 Q CB 0.349 29.054 28.738 -0.056 0.000 0.998 157 Q HN -0.450 7.693 8.270 -0.088 0.074 0.518 158 K N -1.976 118.387 120.400 -0.062 0.000 4.007 158 K HA -0.344 nan 4.320 nan 0.000 0.279 158 K C -0.460 176.114 176.600 -0.044 0.000 0.919 158 K CA 1.009 57.267 56.287 -0.049 0.000 0.800 158 K CB -1.748 30.736 32.500 -0.027 0.000 1.572 158 K HN -0.263 7.717 8.250 -0.078 0.224 0.443 159 L N -3.783 117.402 121.223 -0.063 0.000 2.664 159 L HA 0.036 nan 4.340 nan 0.000 0.233 159 L C -0.643 176.213 176.870 -0.024 0.000 1.113 159 L CA 0.453 55.267 54.840 -0.044 0.000 0.896 159 L CB 0.950 42.975 42.059 -0.058 0.000 1.163 159 L HN -0.492 7.679 8.230 -0.097 0.000 0.497 160 V N -8.953 110.948 119.914 -0.021 0.000 2.789 160 V HA 0.220 nan 4.120 nan 0.000 0.311 160 V C -0.659 175.455 176.094 0.034 0.000 1.073 160 V CA -1.070 61.243 62.300 0.022 0.000 0.921 160 V CB 1.813 33.671 31.823 0.060 0.000 1.009 160 V HN -0.695 7.470 8.190 -0.042 0.000 0.426 161 D N 2.124 122.553 120.400 0.048 0.000 2.178 161 D HA -0.133 nan 4.640 nan 0.000 0.202 161 D C -0.338 176.001 176.300 0.066 0.000 0.974 161 D CA 2.241 56.270 54.000 0.048 0.000 0.841 161 D CB 0.388 41.215 40.800 0.046 0.000 0.953 161 D HN 0.320 8.721 8.370 0.052 0.000 0.478 162 Q N -2.336 117.522 119.800 0.096 0.000 2.323 162 Q HA 0.182 nan 4.340 nan 0.000 0.271 162 Q C -1.099 175.013 176.000 0.188 0.000 1.048 162 Q CA -1.023 54.851 55.803 0.118 0.000 0.792 162 Q CB 3.641 32.444 28.738 0.107 0.000 1.280 162 Q HN -0.423 7.912 8.270 0.107 0.000 0.441 163 N N 5.605 124.437 118.700 0.221 0.000 3.298 163 N HA 0.230 nan 4.740 nan 0.000 0.292 163 N C -1.788 173.985 175.510 0.439 0.000 1.271 163 N CA 0.132 53.418 53.050 0.394 0.000 1.184 163 N CB -0.855 37.831 38.487 0.333 0.000 1.452 163 N HN 0.321 9.122 8.380 0.171 -0.319 0.534 164 I N -5.104 115.690 120.570 0.374 0.000 2.934 164 I HA 0.968 nan 4.170 nan 0.000 0.306 164 I C -2.640 173.609 176.117 0.220 0.000 1.110 164 I CA -1.794 59.612 61.300 0.178 0.000 1.019 164 I CB 4.049 42.099 38.000 0.084 0.000 1.227 164 I HN -0.287 8.122 8.210 0.402 0.041 0.434 165 F N -1.798 118.099 119.950 -0.088 0.000 2.601 165 F HA 0.790 nan 4.527 nan 0.000 0.309 165 F C -2.390 173.350 175.800 -0.099 0.000 1.089 165 F CA -2.412 55.516 58.000 -0.120 0.000 0.940 165 F CB 2.700 41.531 39.000 -0.282 0.000 1.273 165 F HN 0.413 8.434 8.300 -0.466 0.000 0.450 166 S N -1.185 114.456 115.700 -0.099 0.000 2.548 166 S HA 0.732 nan 4.470 nan 0.000 0.286 166 S C -1.818 172.550 174.600 -0.387 0.000 1.098 166 S CA -0.801 57.245 58.200 -0.258 0.000 0.930 166 S CB 2.690 65.760 63.200 -0.217 0.000 1.070 166 S HN 0.466 8.736 8.310 -0.068 0.000 0.480 167 F N 2.097 121.831 119.950 -0.360 0.000 2.469 167 F HA 0.629 nan 4.527 nan 0.000 0.332 167 F C -1.641 174.027 175.800 -0.219 0.000 1.103 167 F CA -0.930 56.960 58.000 -0.183 0.000 0.979 167 F CB 3.342 42.304 39.000 -0.064 0.000 1.137 167 F HN 0.657 8.832 8.300 -0.208 0.000 0.463 168 Y N 3.528 123.851 120.300 0.038 0.000 2.376 168 Y HA 0.449 nan 4.550 nan 0.000 0.340 168 Y C -2.744 173.157 175.900 0.001 0.000 0.965 168 Y CA -2.454 55.681 58.100 0.058 0.000 1.078 168 Y CB 3.164 41.556 38.460 -0.114 0.000 1.193 168 Y HN 0.810 9.090 8.280 0.167 0.101 0.452 169 L N 7.134 127.910 121.223 -0.746 0.000 2.409 169 L HA 0.310 nan 4.340 nan 0.000 0.272 169 L C -1.354 175.043 176.870 -0.788 0.000 0.980 169 L CA -1.746 52.709 54.840 -0.641 0.000 0.826 169 L CB 2.969 44.886 42.059 -0.237 0.000 1.268 169 L HN 0.218 8.134 8.230 -0.524 0.000 0.407 170 S N 2.632 117.930 115.700 -0.671 0.000 2.549 170 S HA -0.035 nan 4.470 nan 0.000 0.279 170 S C 0.061 174.558 174.600 -0.172 0.000 1.321 170 S CA 0.271 58.274 58.200 -0.328 0.000 1.054 170 S CB 0.649 63.769 63.200 -0.133 0.000 0.899 170 S HN 0.546 8.396 8.310 -0.590 0.106 0.497 171 R N 5.140 125.580 120.500 -0.100 0.000 2.334 171 R HA 0.154 nan 4.340 nan 0.000 0.216 171 R C -0.286 175.995 176.300 -0.032 0.000 0.905 171 R CA -0.934 55.128 56.100 -0.063 0.000 1.064 171 R CB 0.127 30.394 30.300 -0.055 0.000 1.046 171 R HN 0.463 8.684 8.270 -0.080 0.000 0.508 172 D N 0.891 121.280 120.400 -0.017 0.000 2.317 172 D HA 0.375 nan 4.640 nan 0.000 0.234 172 D C -1.079 175.220 176.300 -0.001 0.000 1.112 172 D CA -3.299 50.700 54.000 -0.001 0.000 0.840 172 D CB 2.002 42.811 40.800 0.015 0.000 1.078 172 D HN -0.495 7.813 8.370 -0.019 0.051 0.486 173 P HA -0.202 nan 4.420 nan 0.000 0.218 173 P C -0.816 176.491 177.300 0.012 0.000 1.146 173 P CA 1.741 64.844 63.100 0.004 0.000 0.820 173 P CB 0.347 32.050 31.700 0.005 0.000 0.778 174 D N -2.571 117.838 120.400 0.015 0.000 2.197 174 D HA -0.061 nan 4.640 nan 0.000 0.212 174 D C 0.147 176.464 176.300 0.028 0.000 0.963 174 D CA 0.670 54.682 54.000 0.020 0.000 0.864 174 D CB -0.102 40.709 40.800 0.019 0.000 1.009 174 D HN -0.322 8.321 8.370 0.013 -0.265 0.479 175 A N 0.234 123.073 122.820 0.033 0.000 2.563 175 A HA -0.197 nan 4.320 nan 0.000 0.256 175 A C -0.937 176.682 177.584 0.057 0.000 1.056 175 A CA 1.333 53.400 52.037 0.050 0.000 0.775 175 A CB -0.095 18.942 19.000 0.062 0.000 0.973 175 A HN -0.714 7.452 8.150 0.027 0.000 0.516 176 Q N 4.037 123.876 119.800 0.064 0.000 2.222 176 Q HA 0.317 nan 4.340 nan 0.000 0.252 176 Q C -1.138 174.928 176.000 0.109 0.000 0.926 176 Q CA -2.742 53.105 55.803 0.073 0.000 0.899 176 Q CB 0.158 28.931 28.738 0.059 0.000 1.250 176 Q HN -0.015 8.291 8.270 0.060 0.000 0.441 177 P HA 0.177 nan 4.420 nan 0.000 0.271 177 P C -0.474 176.887 177.300 0.102 0.000 1.218 177 P CA -0.443 62.730 63.100 0.121 0.000 0.780 177 P CB 0.774 32.566 31.700 0.153 0.000 0.901 178 G N -1.211 107.619 108.800 0.049 0.000 2.471 178 G HA2 -0.184 nan 3.960 nan 0.000 0.219 178 G HA3 -0.184 nan 3.960 nan 0.000 0.219 178 G C -0.844 174.002 174.900 -0.089 0.000 1.125 178 G CA 0.653 45.750 45.100 -0.006 0.000 0.775 178 G HN 0.468 8.789 8.290 0.051 0.000 0.548 179 G N -3.688 105.084 108.800 -0.047 0.000 2.430 179 G HA2 0.272 nan 3.960 nan 0.000 0.300 179 G HA3 0.272 nan 3.960 nan 0.000 0.300 179 G C -2.430 172.508 174.900 0.063 0.000 1.330 179 G CA 0.057 45.068 45.100 -0.149 0.000 0.813 179 G HN -0.711 7.574 8.290 0.033 0.025 0.487 180 E N -0.655 119.607 120.200 0.104 0.000 2.311 180 E HA 0.287 nan 4.350 nan 0.000 0.281 180 E C -2.007 174.598 176.600 0.008 0.000 0.905 180 E CA -0.727 55.739 56.400 0.111 0.000 0.778 180 E CB 3.949 33.772 29.700 0.205 0.000 1.240 180 E HN 0.525 8.823 8.360 0.070 0.104 0.410 181 L N 5.866 127.023 121.223 -0.110 0.000 2.309 181 L HA 0.625 nan 4.340 nan 0.000 0.282 181 L C -1.552 175.240 176.870 -0.131 0.000 1.036 181 L CA -0.675 53.954 54.840 -0.352 0.000 0.806 181 L CB 1.589 43.371 42.059 -0.462 0.000 1.220 181 L HN 0.316 8.516 8.230 -0.049 0.000 0.429 182 M N 6.912 126.452 119.600 -0.099 0.000 2.190 182 M HA 0.311 nan 4.480 nan 0.000 0.312 182 M C -1.993 174.339 176.300 0.053 0.000 0.990 182 M CA -0.929 54.386 55.300 0.025 0.000 0.927 182 M CB 3.162 35.826 32.600 0.106 0.000 1.571 182 M HN 0.272 8.452 8.290 -0.185 0.000 0.427 183 L N 6.347 127.617 121.223 0.078 0.000 2.261 183 L HA 0.138 nan 4.340 nan 0.000 0.289 183 L C 0.353 177.334 176.870 0.185 0.000 1.059 183 L CA 0.006 54.942 54.840 0.160 0.000 0.816 183 L CB -0.189 41.943 42.059 0.121 0.000 1.191 183 L HN 0.629 8.893 8.230 0.057 0.000 0.431 184 G N 3.351 112.301 108.800 0.251 0.000 2.207 184 G HA2 -0.223 nan 3.960 nan 0.000 0.216 184 G HA3 -0.223 nan 3.960 nan 0.000 0.216 184 G C -0.915 174.077 174.900 0.153 0.000 1.053 184 G CA -0.158 45.067 45.100 0.209 0.000 0.764 184 G HN 0.647 9.127 8.290 0.316 0.000 0.495 185 G N -2.480 106.411 108.800 0.151 0.000 2.337 185 G HA2 -0.109 nan 3.960 nan 0.000 0.298 185 G HA3 -0.109 nan 3.960 nan 0.000 0.298 185 G C -2.832 172.160 174.900 0.155 0.000 1.335 185 G CA -0.065 45.115 45.100 0.135 0.000 0.875 185 G HN -0.805 7.583 8.290 0.162 0.000 0.579 186 T N -1.904 112.762 114.554 0.187 0.000 2.937 186 T HA 0.619 nan 4.350 nan 0.000 0.283 186 T C -1.097 173.772 174.700 0.282 0.000 1.012 186 T CA -1.968 60.308 62.100 0.294 0.000 0.997 186 T CB 2.052 71.118 68.868 0.332 0.000 1.136 186 T HN 0.034 8.374 8.240 0.168 0.000 0.551 187 D N 0.878 121.495 120.400 0.360 0.000 2.549 187 D HA 0.353 nan 4.640 nan 0.000 0.251 187 D C 0.352 176.642 176.300 -0.018 0.000 1.153 187 D CA -1.093 53.008 54.000 0.169 0.000 0.861 187 D CB 2.149 43.100 40.800 0.252 0.000 1.207 187 D HN 0.095 8.816 8.370 0.584 0.000 0.543 188 S N 5.667 121.277 115.700 -0.151 0.000 2.489 188 S HA -0.134 nan 4.470 nan 0.000 0.228 188 S C 0.949 175.241 174.600 -0.514 0.000 0.995 188 S CA 2.673 60.623 58.200 -0.417 0.000 0.934 188 S CB 0.304 63.312 63.200 -0.321 0.000 0.771 188 S HN 0.681 8.935 8.310 -0.093 0.000 0.522 189 K N 0.204 120.310 120.400 -0.489 0.000 2.486 189 K HA -0.119 nan 4.320 nan 0.000 0.194 189 K C 0.560 176.796 176.600 -0.607 0.000 1.033 189 K CA 2.006 57.955 56.287 -0.563 0.000 1.004 189 K CB -0.409 31.716 32.500 -0.623 0.000 0.798 189 K HN -0.548 7.678 8.250 -0.449 -0.246 0.495 190 Y N -2.954 117.114 120.300 -0.386 0.000 2.462 190 Y HA -0.030 nan 4.550 nan 0.000 0.261 190 Y C -1.476 174.248 175.900 -0.295 0.000 1.146 190 Y CA -1.151 56.709 58.100 -0.400 0.000 1.283 190 Y CB 0.385 38.634 38.460 -0.351 0.000 1.090 190 Y HN -0.606 7.368 8.280 -0.410 0.060 0.526 191 Y N -4.476 115.621 120.300 -0.338 0.000 2.634 191 Y HA 0.685 nan 4.550 nan 0.000 0.340 191 Y C -2.047 173.772 175.900 -0.134 0.000 1.058 191 Y CA -2.983 54.978 58.100 -0.231 0.000 1.081 191 Y CB 3.261 41.496 38.460 -0.375 0.000 1.295 191 Y HN -0.843 7.092 8.280 -0.575 0.000 0.487 192 K N -0.880 119.569 120.400 0.082 0.000 2.422 192 K HA 0.354 nan 4.320 nan 0.000 0.251 192 K C -0.866 175.816 176.600 0.138 0.000 0.933 192 K CA -1.091 55.182 56.287 -0.023 0.000 0.798 192 K CB 2.848 35.331 32.500 -0.029 0.000 1.238 192 K HN 0.660 9.049 8.250 0.232 0.000 0.428 193 G N 1.857 110.706 108.800 0.081 0.000 2.472 193 G HA2 -0.286 nan 3.960 nan 0.000 0.205 193 G HA3 -0.286 nan 3.960 nan 0.000 0.205 193 G C -1.618 173.417 174.900 0.225 0.000 1.270 193 G CA -0.518 44.660 45.100 0.130 0.000 0.974 193 G HN 0.118 8.395 8.290 -0.022 0.000 0.542 194 S N 0.879 116.694 115.700 0.190 0.000 2.532 194 S HA 0.203 nan 4.470 nan 0.000 0.301 194 S C -0.492 174.161 174.600 0.089 0.000 1.083 194 S CA -1.362 56.952 58.200 0.190 0.000 1.025 194 S CB 1.746 65.020 63.200 0.124 0.000 1.056 194 S HN -0.013 8.379 8.310 0.137 0.000 0.494 195 L N 1.558 122.754 121.223 -0.044 0.000 2.439 195 L HA 0.175 nan 4.340 nan 0.000 0.269 195 L C 0.194 176.870 176.870 -0.324 0.000 1.179 195 L CA -0.174 54.472 54.840 -0.323 0.000 0.828 195 L CB -0.178 41.488 42.059 -0.655 0.000 1.106 195 L HN 0.348 8.600 8.230 0.036 0.000 0.467 196 S N 2.740 118.255 115.700 -0.308 0.000 2.433 196 S HA 0.306 nan 4.470 nan 0.000 0.310 196 S C -1.731 172.699 174.600 -0.284 0.000 1.097 196 S CA -0.889 57.243 58.200 -0.113 0.000 1.103 196 S CB 1.052 64.331 63.200 0.133 0.000 0.992 196 S HN 0.607 8.760 8.310 -0.262 0.000 0.469 197 Y N 4.159 124.486 120.300 0.044 0.000 2.528 197 Y HA 0.783 nan 4.550 nan 0.000 0.335 197 Y C -0.857 175.063 175.900 0.034 0.000 1.093 197 Y CA -1.024 57.068 58.100 -0.012 0.000 1.134 197 Y CB 2.511 40.957 38.460 -0.024 0.000 1.253 197 Y HN 0.074 8.483 8.280 0.216 0.000 0.478 198 L N -4.176 117.159 121.223 0.187 0.000 2.540 198 L HA 0.565 nan 4.340 nan 0.000 0.256 198 L C -2.127 174.822 176.870 0.132 0.000 1.001 198 L CA -1.317 53.612 54.840 0.149 0.000 0.843 198 L CB 3.951 46.097 42.059 0.144 0.000 1.436 198 L HN 0.417 8.737 8.230 0.151 0.000 0.410 199 N N -0.888 117.883 118.700 0.119 0.000 2.495 199 N HA 0.438 nan 4.740 nan 0.000 0.280 199 N C -0.526 175.057 175.510 0.122 0.000 1.168 199 N CA -1.071 52.046 53.050 0.111 0.000 0.978 199 N CB 1.038 39.571 38.487 0.077 0.000 1.191 199 N HN -0.116 8.332 8.380 0.113 0.000 0.497 200 V N -0.495 119.494 119.914 0.125 0.000 2.508 200 V HA 0.065 nan 4.120 nan 0.000 0.281 200 V C 0.961 177.078 176.094 0.038 0.000 1.041 200 V CA 0.721 63.087 62.300 0.110 0.000 1.016 200 V CB -0.666 31.204 31.823 0.078 0.000 0.984 200 V HN -0.037 8.226 8.190 0.121 0.000 0.478 201 T N 5.335 119.917 114.554 0.047 0.000 3.043 201 T HA 0.014 nan 4.350 nan 0.000 0.263 201 T C -0.091 174.592 174.700 -0.028 0.000 1.094 201 T CA 0.699 62.808 62.100 0.016 0.000 1.127 201 T CB 0.585 69.482 68.868 0.049 0.000 0.905 201 T HN 0.555 8.743 8.240 0.085 0.103 0.490 202 R N 0.716 121.184 120.500 -0.054 0.000 2.566 202 R HA 0.228 nan 4.340 nan 0.000 0.271 202 R C -1.711 174.450 176.300 -0.231 0.000 1.071 202 R CA -0.642 55.395 56.100 -0.105 0.000 0.915 202 R CB 2.690 32.971 30.300 -0.033 0.000 1.228 202 R HN -0.672 7.579 8.270 -0.033 0.000 0.449 203 K N 5.697 125.850 120.400 -0.412 0.000 2.518 203 K HA 0.123 nan 4.320 nan 0.000 0.244 203 K C -1.770 174.423 176.600 -0.678 0.000 1.232 203 K CA -0.393 55.343 56.287 -0.919 0.000 1.189 203 K CB -1.250 30.587 32.500 -1.106 0.000 1.737 203 K HN 0.501 8.556 8.250 -0.325 0.000 0.333 204 A N -0.519 122.116 122.820 -0.308 0.000 1.922 204 A HA 0.211 nan 4.320 nan 0.000 0.192 204 A C -1.110 176.357 177.584 -0.196 0.000 2.007 204 A CA 0.669 52.573 52.037 -0.222 0.000 1.054 204 A CB 1.360 20.240 19.000 -0.201 0.000 1.106 204 A HN -0.624 7.401 8.150 -0.209 0.000 0.639 205 Y N -2.530 117.791 120.300 0.035 0.000 2.378 205 Y HA 0.003 nan 4.550 nan 0.000 0.351 205 Y C 0.565 176.509 175.900 0.073 0.000 1.351 205 Y CA -1.253 56.906 58.100 0.098 0.000 1.616 205 Y CB 1.344 39.871 38.460 0.112 0.000 1.622 205 Y HN -0.649 7.728 8.280 0.163 0.000 0.568 206 W N -0.078 121.416 121.300 0.324 0.000 2.226 206 W HA 0.099 nan 4.660 nan 0.000 0.379 206 W C -1.299 175.358 176.519 0.230 0.000 0.923 206 W CA -0.922 56.590 57.345 0.278 0.000 1.524 206 W CB -0.690 28.893 29.460 0.206 0.000 1.552 206 W HN 0.383 8.954 8.180 0.652 0.000 0.337 207 Q N 3.125 123.105 119.800 0.300 0.000 2.241 207 Q HA 0.712 nan 4.340 nan 0.000 0.254 207 Q C -2.060 174.050 176.000 0.183 0.000 0.917 207 Q CA -0.605 55.326 55.803 0.214 0.000 0.919 207 Q CB 2.900 31.733 28.738 0.159 0.000 1.237 207 Q HN -0.152 8.224 8.270 0.198 0.013 0.434 208 V N 4.952 124.965 119.914 0.165 0.000 3.114 208 V HA 0.504 nan 4.120 nan 0.000 0.308 208 V C -2.616 173.569 176.094 0.151 0.000 1.168 208 V CA -1.839 60.555 62.300 0.156 0.000 1.015 208 V CB 4.603 36.528 31.823 0.170 0.000 1.050 208 V HN 0.846 9.125 8.190 0.150 0.000 0.433 209 H N 4.819 123.913 119.070 0.041 0.000 2.620 209 H HA 0.419 nan 4.556 nan 0.000 0.313 209 H C -1.599 173.719 175.328 -0.018 0.000 1.075 209 H CA -0.901 55.157 56.048 0.016 0.000 1.397 209 H CB 1.055 30.828 29.762 0.018 0.000 1.446 209 H HN 0.414 8.824 8.280 0.216 0.000 0.493 210 L N 5.467 126.355 121.223 -0.558 0.000 2.292 210 L HA 0.096 nan 4.340 nan 0.000 0.284 210 L C -0.381 176.013 176.870 -0.792 0.000 1.065 210 L CA -1.027 53.484 54.840 -0.548 0.000 0.806 210 L CB 2.014 43.814 42.059 -0.432 0.000 1.175 210 L HN 0.340 8.340 8.230 -0.383 0.000 0.431 211 D N 7.057 127.187 120.400 -0.450 0.000 2.149 211 D HA -0.032 nan 4.640 nan 0.000 0.206 211 D C -0.795 175.380 176.300 -0.208 0.000 0.967 211 D CA 2.738 56.575 54.000 -0.272 0.000 0.848 211 D CB 1.092 41.829 40.800 -0.104 0.000 0.998 211 D HN 0.428 8.605 8.370 -0.322 0.000 0.474 212 Q N -9.089 110.576 119.800 -0.225 0.000 2.848 212 Q HA 0.248 nan 4.340 nan 0.000 0.288 212 Q C -2.238 173.609 176.000 -0.254 0.000 0.907 212 Q CA -0.358 55.318 55.803 -0.211 0.000 0.792 212 Q CB 2.958 31.621 28.738 -0.124 0.000 1.534 212 Q HN -0.865 7.262 8.270 -0.237 0.000 0.419 213 V N -0.361 119.386 119.914 -0.279 0.000 2.444 213 V HA 0.663 nan 4.120 nan 0.000 0.294 213 V C -2.069 173.911 176.094 -0.189 0.000 1.022 213 V CA -1.008 61.112 62.300 -0.300 0.000 0.850 213 V CB 1.067 32.583 31.823 -0.512 0.000 0.992 213 V HN 0.663 8.712 8.190 -0.236 0.000 0.426 214 E N 5.228 125.344 120.200 -0.139 0.000 2.218 214 E HA 0.671 nan 4.350 nan 0.000 0.263 214 E C -0.906 175.631 176.600 -0.105 0.000 0.879 214 E CA -2.127 54.208 56.400 -0.108 0.000 0.762 214 E CB 2.451 32.104 29.700 -0.080 0.000 1.166 214 E HN 0.654 8.938 8.360 -0.127 0.000 0.415 215 V N 3.897 123.741 119.914 -0.118 0.000 2.508 215 V HA 0.104 nan 4.120 nan 0.000 0.281 215 V C 0.793 176.846 176.094 -0.069 0.000 1.041 215 V CA 0.219 62.448 62.300 -0.118 0.000 1.016 215 V CB -0.966 30.774 31.823 -0.139 0.000 0.984 215 V HN 0.773 8.893 8.190 -0.116 0.000 0.478 216 A N 9.313 132.107 122.820 -0.044 0.000 1.940 216 A HA -0.406 nan 4.320 nan 0.000 0.221 216 A C 1.366 178.937 177.584 -0.021 0.000 1.190 216 A CA 3.191 55.214 52.037 -0.023 0.000 0.647 216 A CB -0.513 18.486 19.000 -0.002 0.000 0.821 216 A HN 0.478 8.603 8.150 -0.042 0.000 0.457 217 S N -1.948 113.739 115.700 -0.022 0.000 2.441 217 S HA -0.245 nan 4.470 nan 0.000 0.242 217 S C 0.977 175.563 174.600 -0.023 0.000 1.018 217 S CA 1.088 59.276 58.200 -0.019 0.000 0.988 217 S CB -0.012 63.175 63.200 -0.021 0.000 0.778 217 S HN -0.014 8.282 8.310 -0.023 0.000 0.498 218 G N -0.310 108.472 108.800 -0.031 0.000 2.181 218 G HA2 -0.280 nan 3.960 nan 0.000 0.152 218 G HA3 -0.280 nan 3.960 nan 0.000 0.152 218 G C -1.475 173.404 174.900 -0.035 0.000 1.026 218 G CA -0.448 44.634 45.100 -0.030 0.000 0.699 218 G HN -0.135 7.955 8.290 -0.037 0.177 0.497 219 L N 0.783 121.977 121.223 -0.048 0.000 2.287 219 L HA 0.446 nan 4.340 nan 0.000 0.287 219 L C -1.928 174.906 176.870 -0.059 0.000 1.022 219 L CA -1.050 53.760 54.840 -0.050 0.000 0.814 219 L CB 2.094 44.115 42.059 -0.063 0.000 1.217 219 L HN -0.371 7.826 8.230 -0.056 0.000 0.420 220 T N 8.112 122.638 114.554 -0.047 0.000 2.788 220 T HA 0.481 nan 4.350 nan 0.000 0.296 220 T C -0.324 174.350 174.700 -0.042 0.000 1.009 220 T CA -0.510 61.558 62.100 -0.053 0.000 0.949 220 T CB -0.136 68.707 68.868 -0.042 0.000 0.946 220 T HN 0.326 8.545 8.240 -0.035 0.000 0.453 221 L N 5.097 126.287 121.223 -0.054 0.000 2.352 221 L HA 0.423 nan 4.340 nan 0.000 0.269 221 L C 0.556 177.405 176.870 -0.036 0.000 1.034 221 L CA -1.458 53.382 54.840 -0.001 0.000 0.806 221 L CB 2.166 44.264 42.059 0.066 0.000 1.244 221 L HN 0.868 9.043 8.230 -0.091 0.000 0.447 222 c N -1.349 117.274 118.600 0.038 0.000 4.331 222 c HA -0.377 nan 4.570 nan 0.000 0.293 222 c C -0.457 173.610 174.090 -0.037 0.000 1.436 222 c CA -0.000 56.331 56.329 0.004 0.000 1.993 222 c CB -2.146 40.276 42.510 -0.147 0.000 1.266 222 c HN 0.789 9.197 8.230 0.105 -0.115 0.795 223 K N 0.429 120.817 120.400 -0.021 0.000 2.349 223 K HA -0.035 nan 4.320 nan 0.000 0.288 223 K C -0.441 176.163 176.600 0.006 0.000 1.058 223 K CA 0.821 57.096 56.287 -0.020 0.000 0.953 223 K CB -0.105 32.385 32.500 -0.017 0.000 0.997 223 K HN -0.238 7.974 8.250 -0.009 0.033 0.477 224 E N 0.333 120.540 120.200 0.012 0.000 4.373 224 E HA -0.204 nan 4.350 nan 0.000 0.412 224 E C -1.153 175.491 176.600 0.075 0.000 0.537 224 E CA -0.207 56.216 56.400 0.038 0.000 1.539 224 E CB -0.358 29.366 29.700 0.040 0.000 1.964 224 E HN 0.687 9.046 8.360 -0.003 0.000 0.298 225 G N -2.811 106.016 108.800 0.044 0.000 2.721 225 G HA2 -0.335 nan 3.960 nan 0.000 0.686 225 G HA3 -0.335 nan 3.960 nan 0.000 0.686 225 G C -1.171 173.804 174.900 0.125 0.000 1.236 225 G CA -0.059 45.074 45.100 0.054 0.000 0.786 225 G HN -0.469 7.653 8.290 -0.003 0.167 0.616 226 c N -2.478 116.124 118.600 0.003 0.000 3.311 226 c HA 0.596 nan 4.570 nan 0.000 0.366 226 c C -1.902 172.273 174.090 0.142 0.000 1.694 226 c CA -2.607 53.803 56.329 0.135 0.000 1.244 226 c CB 3.988 46.605 42.510 0.179 0.000 2.038 226 c HN 0.478 8.436 8.230 -0.283 0.103 0.436 227 E N -1.425 118.894 120.200 0.199 0.000 2.207 227 E HA 0.807 nan 4.350 nan 0.000 0.270 227 E C -1.851 174.842 176.600 0.155 0.000 0.927 227 E CA -1.531 54.973 56.400 0.175 0.000 0.799 227 E CB 3.538 33.329 29.700 0.151 0.000 1.172 227 E HN 0.363 8.861 8.360 0.230 0.000 0.404 228 A N 1.201 124.081 122.820 0.100 0.000 2.475 228 A HA 1.023 nan 4.320 nan 0.000 0.301 228 A C -2.496 175.133 177.584 0.075 0.000 1.059 228 A CA -1.635 50.454 52.037 0.085 0.000 0.710 228 A CB 3.581 22.579 19.000 -0.004 0.000 1.288 228 A HN 0.917 9.126 8.150 0.098 0.000 0.408 229 I N -3.902 116.700 120.570 0.053 0.000 2.493 229 I HA 0.840 nan 4.170 nan 0.000 0.298 229 I C -1.266 174.921 176.117 0.117 0.000 0.998 229 I CA -2.242 59.122 61.300 0.106 0.000 1.137 229 I CB 2.639 40.651 38.000 0.019 0.000 1.310 229 I HN 0.227 8.456 8.210 0.032 0.000 0.445 230 V N 3.827 123.872 119.914 0.218 0.000 2.368 230 V HA 0.192 nan 4.120 nan 0.000 0.266 230 V C -1.131 175.065 176.094 0.171 0.000 1.045 230 V CA -0.296 62.130 62.300 0.208 0.000 0.899 230 V CB -1.183 30.843 31.823 0.339 0.000 1.006 230 V HN 0.337 8.721 8.190 0.324 0.000 0.470 231 D N 7.433 127.876 120.400 0.072 0.000 2.575 231 D HA 0.300 nan 4.640 nan 0.000 0.250 231 D C 0.726 176.981 176.300 -0.075 0.000 1.279 231 D CA -1.056 52.945 54.000 0.003 0.000 0.925 231 D CB 3.383 44.200 40.800 0.028 0.000 1.261 231 D HN 0.355 8.757 8.370 0.054 0.000 0.567 232 T N 1.337 115.769 114.554 -0.203 0.000 3.007 232 T HA -0.025 nan 4.350 nan 0.000 0.270 232 T C 1.090 175.680 174.700 -0.183 0.000 1.107 232 T CA 1.533 63.455 62.100 -0.296 0.000 1.118 232 T CB -0.374 68.094 68.868 -0.667 0.000 0.889 232 T HN 0.498 8.578 8.240 -0.266 0.000 0.506 233 G N 1.622 110.346 108.800 -0.127 0.000 3.141 233 G HA2 0.055 nan 3.960 nan 0.000 0.218 233 G HA3 0.055 nan 3.960 nan 0.000 0.218 233 G C -1.386 173.488 174.900 -0.044 0.000 1.170 233 G CA 0.058 45.104 45.100 -0.089 0.000 0.769 233 G HN -0.243 8.192 8.290 -0.114 -0.213 0.546 234 T N 3.432 117.963 114.554 -0.037 0.000 2.809 234 T HA 0.363 nan 4.350 nan 0.000 0.284 234 T C -0.062 174.627 174.700 -0.020 0.000 0.992 234 T CA -0.548 61.541 62.100 -0.018 0.000 0.957 234 T CB 1.530 70.388 68.868 -0.017 0.000 0.942 234 T HN -0.640 7.517 8.240 -0.051 0.053 0.439 235 S N 6.963 122.658 115.700 -0.008 0.000 2.368 235 S HA -0.264 nan 4.470 nan 0.000 0.225 235 S C -0.315 174.277 174.600 -0.012 0.000 1.030 235 S CA 3.394 61.590 58.200 -0.005 0.000 0.999 235 S CB 0.165 63.371 63.200 0.010 0.000 0.844 235 S HN 0.508 8.819 8.310 0.002 0.000 0.459 236 L N -2.806 118.406 121.223 -0.019 0.000 2.491 236 L HA 0.423 nan 4.340 nan 0.000 0.264 236 L C -1.002 175.816 176.870 -0.087 0.000 1.053 236 L CA -1.999 52.816 54.840 -0.042 0.000 0.858 236 L CB 2.208 44.258 42.059 -0.016 0.000 1.519 236 L HN -0.793 7.398 8.230 -0.016 0.029 0.508 237 M N -1.607 117.873 119.600 -0.199 0.000 2.233 237 M HA 0.363 nan 4.480 nan 0.000 0.355 237 M C -1.156 175.076 176.300 -0.113 0.000 1.191 237 M CA -1.054 54.105 55.300 -0.235 0.000 1.101 237 M CB 0.035 32.255 32.600 -0.633 0.000 1.592 237 M HN -0.321 7.812 8.290 -0.262 0.000 0.461 238 V N -2.121 117.774 119.914 -0.032 0.000 2.960 238 V HA 1.033 nan 4.120 nan 0.000 0.315 238 V C -2.119 173.871 176.094 -0.174 0.000 1.087 238 V CA -3.271 58.991 62.300 -0.063 0.000 0.982 238 V CB 3.875 35.645 31.823 -0.088 0.000 1.039 238 V HN 0.462 8.649 8.190 -0.005 0.000 0.437 239 G N -1.195 107.330 108.800 -0.458 0.000 2.649 239 G HA2 0.624 nan 3.960 nan 0.000 0.290 239 G HA3 0.624 nan 3.960 nan 0.000 0.290 239 G C -3.929 170.515 174.900 -0.758 0.000 1.426 239 G CA -1.172 43.179 45.100 -1.248 0.000 0.794 239 G HN -0.247 7.868 8.290 -0.292 0.000 0.483 240 P HA 0.013 nan 4.420 nan 0.000 0.264 240 P C 0.382 177.544 177.300 -0.231 0.000 1.193 240 P CA -0.024 62.860 63.100 -0.359 0.000 0.763 240 P CB -0.051 31.485 31.700 -0.274 0.000 0.810 241 V N 5.208 125.042 119.914 -0.134 0.000 2.226 241 V HA -0.605 nan 4.120 nan 0.000 0.254 241 V C 1.514 177.588 176.094 -0.033 0.000 1.065 241 V CA 4.894 67.160 62.300 -0.057 0.000 1.039 241 V CB -0.766 31.040 31.823 -0.028 0.000 0.653 241 V HN 0.132 8.482 8.190 -0.131 -0.239 0.450 242 D N -3.125 117.256 120.400 -0.032 0.000 2.149 242 D HA -0.399 nan 4.640 nan 0.000 0.198 242 D C 2.269 178.556 176.300 -0.021 0.000 0.990 242 D CA 3.294 57.285 54.000 -0.014 0.000 0.839 242 D CB -1.103 39.691 40.800 -0.010 0.000 0.948 242 D HN 0.346 8.691 8.370 -0.040 0.000 0.460 243 E N -0.045 120.134 120.200 -0.035 0.000 2.072 243 E HA -0.222 nan 4.350 nan 0.000 0.191 243 E C 2.557 179.147 176.600 -0.016 0.000 0.985 243 E CA 2.789 59.191 56.400 0.003 0.000 0.801 243 E CB 0.197 29.929 29.700 0.053 0.000 0.750 243 E HN -0.583 7.621 8.360 -0.065 0.116 0.452 244 V N 0.549 120.421 119.914 -0.071 0.000 2.358 244 V HA -0.417 nan 4.120 nan 0.000 0.246 244 V C 1.781 177.767 176.094 -0.181 0.000 1.047 244 V CA 4.269 66.507 62.300 -0.103 0.000 1.035 244 V CB -0.812 30.959 31.823 -0.087 0.000 0.658 244 V HN 0.084 8.210 8.190 -0.107 0.000 0.452 245 R N -0.440 119.999 120.500 -0.102 0.000 2.112 245 R HA -0.532 nan 4.340 nan 0.000 0.242 245 R C 1.653 177.889 176.300 -0.106 0.000 1.137 245 R CA 4.150 60.207 56.100 -0.070 0.000 0.944 245 R CB -0.303 30.030 30.300 0.055 0.000 0.857 245 R HN 0.362 8.606 8.270 -0.044 0.000 0.435 246 E N -1.109 119.050 120.200 -0.068 0.000 2.049 246 E HA -0.400 nan 4.350 nan 0.000 0.198 246 E C 2.460 178.995 176.600 -0.108 0.000 1.007 246 E CA 2.958 59.322 56.400 -0.061 0.000 0.809 246 E CB -0.298 29.381 29.700 -0.036 0.000 0.749 246 E HN -0.527 7.805 8.360 -0.046 0.000 0.450 247 L N -0.789 120.344 121.223 -0.150 0.000 2.079 247 L HA -0.430 nan 4.340 nan 0.000 0.210 247 L C 2.077 178.788 176.870 -0.265 0.000 1.081 247 L CA 2.917 57.620 54.840 -0.227 0.000 0.752 247 L CB -0.066 41.806 42.059 -0.311 0.000 0.896 247 L HN -0.261 7.822 8.230 -0.128 0.070 0.433 248 Q N -2.029 117.577 119.800 -0.323 0.000 2.046 248 Q HA -0.318 nan 4.340 nan 0.000 0.200 248 Q C 3.002 178.905 176.000 -0.162 0.000 0.975 248 Q CA 2.971 58.553 55.803 -0.368 0.000 0.836 248 Q CB -0.410 27.807 28.738 -0.869 0.000 0.896 248 Q HN 0.104 8.043 8.270 -0.328 0.134 0.428 249 K N 0.060 120.399 120.400 -0.103 0.000 2.097 249 K HA -0.270 nan 4.320 nan 0.000 0.206 249 K C 2.703 179.285 176.600 -0.031 0.000 1.049 249 K CA 2.936 59.210 56.287 -0.022 0.000 0.933 249 K CB -0.262 32.236 32.500 -0.003 0.000 0.717 249 K HN 0.210 8.383 8.250 -0.129 0.000 0.442 250 A N -0.843 121.941 122.820 -0.060 0.000 2.070 250 A HA -0.126 nan 4.320 nan 0.000 0.220 250 A C 0.812 178.375 177.584 -0.036 0.000 1.159 250 A CA 2.610 54.617 52.037 -0.050 0.000 0.656 250 A CB -0.275 18.681 19.000 -0.072 0.000 0.800 250 A HN -0.110 7.987 8.150 -0.085 0.002 0.453 251 I N -9.613 110.935 120.570 -0.037 0.000 3.941 251 I HA 0.287 nan 4.170 nan 0.000 0.335 251 I C 0.299 176.435 176.117 0.031 0.000 1.402 251 I CA -1.311 59.994 61.300 0.008 0.000 1.112 251 I CB 0.046 38.071 38.000 0.040 0.000 1.043 251 I HN -0.713 7.315 8.210 -0.066 0.142 0.395 252 G N 0.825 109.638 108.800 0.021 0.000 2.246 252 G HA2 -0.351 nan 3.960 nan 0.000 0.273 252 G HA3 -0.351 nan 3.960 nan 0.000 0.273 252 G C -0.690 174.253 174.900 0.072 0.000 1.055 252 G CA 0.348 45.472 45.100 0.042 0.000 0.851 252 G HN -0.243 7.842 8.290 0.003 0.207 0.500 253 A N -0.362 122.513 122.820 0.092 0.000 2.306 253 A HA 0.619 nan 4.320 nan 0.000 0.314 253 A C -0.798 176.951 177.584 0.275 0.000 1.164 253 A CA -0.745 51.395 52.037 0.171 0.000 0.822 253 A CB 2.095 21.208 19.000 0.189 0.000 1.130 253 A HN -0.441 7.633 8.150 0.050 0.106 0.496 254 V N -3.260 116.786 119.914 0.221 0.000 2.716 254 V HA 0.624 nan 4.120 nan 0.000 0.304 254 V C -2.470 173.639 176.094 0.025 0.000 1.053 254 V CA -4.614 57.774 62.300 0.147 0.000 0.984 254 V CB 0.176 32.035 31.823 0.060 0.000 1.021 254 V HN 0.335 8.630 8.190 0.174 0.000 0.467 255 P HA 0.368 nan 4.420 nan 0.000 0.271 255 P C -1.783 175.358 177.300 -0.265 0.000 1.218 255 P CA 0.429 63.233 63.100 -0.494 0.000 0.780 255 P CB 0.527 31.997 31.700 -0.383 0.000 0.901 256 L N 3.368 124.427 121.223 -0.273 0.000 2.650 256 L HA 0.212 nan 4.340 nan 0.000 0.207 256 L C -1.323 175.458 176.870 -0.148 0.000 1.508 256 L CA -0.926 53.831 54.840 -0.139 0.000 2.903 256 L CB 1.481 43.486 42.059 -0.091 0.000 2.706 256 L HN 0.351 8.342 8.230 -0.399 0.000 0.946 257 I N -2.068 118.430 120.570 -0.119 0.000 2.828 257 I HA 0.203 nan 4.170 nan 0.000 0.302 257 I C -1.694 174.369 176.117 -0.090 0.000 1.101 257 I CA -2.279 58.963 61.300 -0.097 0.000 1.031 257 I CB 2.428 40.392 38.000 -0.061 0.000 1.231 257 I HN -0.224 7.927 8.210 -0.098 0.000 0.427 258 Q N 7.720 127.476 119.800 -0.073 0.000 2.437 258 Q HA -0.316 nan 4.340 nan 0.000 0.354 258 Q C -0.462 175.523 176.000 -0.025 0.000 1.402 258 Q CA 0.834 56.611 55.803 -0.043 0.000 1.020 258 Q CB -2.119 26.602 28.738 -0.029 0.000 1.220 258 Q HN 0.705 8.932 8.270 -0.073 0.000 0.368 259 G N -2.753 106.030 108.800 -0.029 0.000 2.196 259 G HA2 -0.548 nan 3.960 nan 0.000 0.268 259 G HA3 -0.548 nan 3.960 nan 0.000 0.268 259 G C -0.586 174.407 174.900 0.154 0.000 0.975 259 G CA -0.238 44.919 45.100 0.095 0.000 0.648 259 G HN 0.329 8.573 8.290 -0.077 0.000 0.538 260 E N 0.342 120.550 120.200 0.013 0.000 2.249 260 E HA 0.270 nan 4.350 nan 0.000 0.280 260 E C -1.377 175.204 176.600 -0.033 0.000 1.016 260 E CA -0.318 56.130 56.400 0.079 0.000 0.830 260 E CB 1.729 31.442 29.700 0.022 0.000 1.081 260 E HN -0.671 7.579 8.360 -0.062 0.073 0.395 261 Y N 0.869 121.203 120.300 0.057 0.000 2.598 261 Y HA 0.788 nan 4.550 nan 0.000 0.340 261 Y C -0.766 175.170 175.900 0.060 0.000 1.038 261 Y CA -1.454 56.681 58.100 0.057 0.000 1.100 261 Y CB 3.967 42.471 38.460 0.074 0.000 1.281 261 Y HN 0.307 8.809 8.280 0.370 0.000 0.488 262 M N -1.004 118.718 119.600 0.203 0.000 2.572 262 M HA 0.762 nan 4.480 nan 0.000 0.299 262 M C -1.878 174.498 176.300 0.126 0.000 1.205 262 M CA -0.900 54.476 55.300 0.128 0.000 0.876 262 M CB 4.776 37.415 32.600 0.064 0.000 1.728 262 M HN 0.678 9.098 8.290 0.217 0.000 0.458 263 I N 0.379 121.005 120.570 0.093 0.000 2.608 263 I HA 0.518 nan 4.170 nan 0.000 0.295 263 I C -2.462 173.683 176.117 0.046 0.000 1.049 263 I CA -3.742 57.602 61.300 0.074 0.000 1.063 263 I CB 2.314 40.354 38.000 0.067 0.000 1.248 263 I HN 0.538 8.796 8.210 0.079 0.000 0.424 264 P HA 0.134 nan 4.420 nan 0.000 0.271 264 P C 0.585 177.895 177.300 0.016 0.000 1.233 264 P CA -0.115 62.998 63.100 0.023 0.000 0.764 264 P CB 0.154 31.866 31.700 0.020 0.000 0.825 265 c N 5.998 124.605 118.600 0.011 0.000 2.397 265 c HA -0.453 nan 4.570 nan 0.000 0.282 265 c C 2.549 176.638 174.090 -0.003 0.000 1.252 265 c CA 3.398 59.728 56.329 0.002 0.000 1.811 265 c CB -1.271 41.239 42.510 0.001 0.000 2.027 265 c HN 0.959 9.197 8.230 0.013 0.000 0.503 266 E N -0.256 119.944 120.200 0.001 0.000 2.160 266 E HA -0.237 nan 4.350 nan 0.000 0.195 266 E C 1.651 178.250 176.600 -0.002 0.000 0.991 266 E CA 2.639 59.038 56.400 -0.000 0.000 0.810 266 E CB -0.735 28.967 29.700 0.003 0.000 0.742 266 E HN 0.489 8.805 8.360 0.005 0.046 0.466 267 K N -2.713 117.688 120.400 0.002 0.000 2.365 267 K HA 0.055 nan 4.320 nan 0.000 0.197 267 K C 1.925 178.521 176.600 -0.008 0.000 1.042 267 K CA -0.288 56.001 56.287 0.002 0.000 0.987 267 K CB -0.409 32.098 32.500 0.013 0.000 0.779 267 K HN -0.001 8.119 8.250 0.005 0.134 0.484 268 V N 1.090 120.991 119.914 -0.022 0.000 2.250 268 V HA -0.465 nan 4.120 nan 0.000 0.253 268 V C 1.693 177.754 176.094 -0.055 0.000 1.065 268 V CA 4.728 66.995 62.300 -0.055 0.000 1.039 268 V CB -1.026 30.758 31.823 -0.066 0.000 0.647 268 V HN -0.373 7.652 8.190 -0.017 0.155 0.446 269 S N -2.124 113.555 115.700 -0.036 0.000 2.520 269 S HA -0.250 nan 4.470 nan 0.000 0.249 269 S C 0.913 175.505 174.600 -0.015 0.000 0.983 269 S CA 2.829 61.013 58.200 -0.026 0.000 0.958 269 S CB -0.416 62.773 63.200 -0.018 0.000 0.750 269 S HN 0.482 8.774 8.310 -0.030 0.000 0.527 270 T N -6.526 108.023 114.554 -0.008 0.000 3.144 270 T HA 0.203 nan 4.350 nan 0.000 0.290 270 T C 0.041 174.750 174.700 0.015 0.000 0.966 270 T CA -0.800 61.303 62.100 0.004 0.000 0.907 270 T CB 0.747 69.618 68.868 0.005 0.000 1.152 270 T HN -0.116 7.933 8.240 -0.011 0.183 0.532 271 L N 3.881 125.115 121.223 0.019 0.000 2.466 271 L HA 0.344 nan 4.340 nan 0.000 0.257 271 L C -1.669 175.249 176.870 0.080 0.000 1.189 271 L CA -2.035 52.837 54.840 0.054 0.000 0.813 271 L CB -0.258 41.843 42.059 0.070 0.000 1.118 271 L HN -0.447 7.782 8.230 -0.001 0.000 0.471 272 P HA 0.105 nan 4.420 nan 0.000 0.275 272 P C -2.002 175.398 177.300 0.167 0.000 1.227 272 P CA -0.572 62.583 63.100 0.092 0.000 0.781 272 P CB 0.904 32.631 31.700 0.045 0.000 0.906 273 A N 1.780 124.680 122.820 0.133 0.000 2.386 273 A HA 0.163 nan 4.320 nan 0.000 0.248 273 A C -1.022 176.610 177.584 0.080 0.000 1.082 273 A CA -0.193 51.947 52.037 0.171 0.000 0.789 273 A CB 1.169 20.238 19.000 0.115 0.000 1.025 273 A HN 0.095 8.297 8.150 0.088 0.000 0.490 274 I N -0.406 120.196 120.570 0.054 0.000 2.474 274 I HA 0.436 nan 4.170 nan 0.000 0.294 274 I C -1.214 174.913 176.117 0.017 0.000 1.005 274 I CA -1.097 60.169 61.300 -0.057 0.000 1.113 274 I CB 2.679 40.536 38.000 -0.238 0.000 1.289 274 I HN 0.343 8.640 8.210 0.145 0.000 0.436 275 T N 7.692 122.240 114.554 -0.011 0.000 2.807 275 T HA 0.727 nan 4.350 nan 0.000 0.279 275 T C -1.611 173.077 174.700 -0.019 0.000 0.993 275 T CA -0.542 61.564 62.100 0.010 0.000 0.970 275 T CB 1.352 70.212 68.868 -0.013 0.000 0.950 275 T HN 0.589 8.800 8.240 -0.047 0.000 0.441 276 L N 6.168 127.407 121.223 0.027 0.000 2.280 276 L HA 0.477 nan 4.340 nan 0.000 0.287 276 L C -1.301 175.568 176.870 -0.001 0.000 1.023 276 L CA -0.770 54.036 54.840 -0.057 0.000 0.819 276 L CB 1.188 43.197 42.059 -0.083 0.000 1.212 276 L HN 0.947 9.241 8.230 0.106 0.000 0.420 277 K N 5.161 125.521 120.400 -0.066 0.000 2.284 277 K HA 0.448 nan 4.320 nan 0.000 0.287 277 K C -1.754 174.825 176.600 -0.036 0.000 1.081 277 K CA -0.541 55.738 56.287 -0.014 0.000 0.910 277 K CB 0.281 32.749 32.500 -0.054 0.000 1.088 277 K HN 0.377 8.546 8.250 -0.135 0.000 0.478 278 L N 4.997 126.278 121.223 0.097 0.000 2.343 278 L HA 0.180 nan 4.340 nan 0.000 0.278 278 L C -0.382 176.578 176.870 0.150 0.000 0.996 278 L CA -1.619 53.226 54.840 0.008 0.000 0.831 278 L CB 0.686 42.601 42.059 -0.240 0.000 1.232 278 L HN 0.297 8.710 8.230 0.307 0.000 0.413 279 G N 2.486 111.341 108.800 0.091 0.000 2.367 279 G HA2 -0.407 nan 3.960 nan 0.000 0.295 279 G HA3 -0.407 nan 3.960 nan 0.000 0.295 279 G C 0.655 175.623 174.900 0.113 0.000 1.019 279 G CA 0.560 45.732 45.100 0.121 0.000 1.224 279 G HN 0.389 8.810 8.290 0.038 -0.107 0.510 280 G N -0.206 108.637 108.800 0.072 0.000 5.347 280 G HA2 -0.512 nan 3.960 nan 0.000 0.299 280 G HA3 -0.512 nan 3.960 nan 0.000 0.299 280 G C -1.065 173.847 174.900 0.019 0.000 1.492 280 G CA 0.029 45.155 45.100 0.043 0.000 0.991 280 G HN 0.009 8.602 8.290 0.059 -0.268 0.749 281 K N 4.904 125.307 120.400 0.005 0.000 2.219 281 K HA 0.139 nan 4.320 nan 0.000 0.258 281 K C -0.490 176.013 176.600 -0.161 0.000 1.008 281 K CA -0.983 55.236 56.287 -0.113 0.000 0.928 281 K CB 0.637 33.006 32.500 -0.219 0.000 0.983 281 K HN -0.415 7.816 8.250 0.052 0.051 0.484 282 G N -2.209 106.444 108.800 -0.244 0.000 2.400 282 G HA2 0.272 nan 3.960 nan 0.000 0.301 282 G HA3 0.272 nan 3.960 nan 0.000 0.301 282 G C -1.752 172.873 174.900 -0.458 0.000 1.154 282 G CA -1.056 43.928 45.100 -0.193 0.000 0.852 282 G HN 0.092 8.244 8.290 -0.230 0.000 0.511 283 Y N 1.596 121.790 120.300 -0.177 0.000 2.341 283 Y HA 0.249 nan 4.550 nan 0.000 0.338 283 Y C -0.928 174.924 175.900 -0.079 0.000 0.965 283 Y CA -0.927 56.970 58.100 -0.339 0.000 1.108 283 Y CB 3.329 41.444 38.460 -0.576 0.000 1.180 283 Y HN 0.491 8.740 8.280 0.129 0.109 0.458 284 K N 3.033 123.531 120.400 0.163 0.000 2.206 284 K HA 0.714 nan 4.320 nan 0.000 0.264 284 K C -1.086 175.666 176.600 0.254 0.000 0.967 284 K CA -1.204 55.191 56.287 0.180 0.000 0.844 284 K CB 2.422 34.987 32.500 0.108 0.000 1.099 284 K HN 0.559 8.955 8.250 0.243 0.000 0.441 285 L N 5.803 127.168 121.223 0.238 0.000 2.276 285 L HA 0.458 nan 4.340 nan 0.000 0.286 285 L C -0.726 176.359 176.870 0.357 0.000 1.024 285 L CA -1.232 53.784 54.840 0.295 0.000 0.826 285 L CB 0.598 42.868 42.059 0.352 0.000 1.211 285 L HN 0.945 9.295 8.230 0.200 0.000 0.422 286 S N 4.958 120.805 115.700 0.245 0.000 2.614 286 S HA 0.350 nan 4.470 nan 0.000 0.265 286 S C -0.432 174.224 174.600 0.092 0.000 1.303 286 S CA -1.432 56.879 58.200 0.184 0.000 1.000 286 S CB -0.180 63.060 63.200 0.065 0.000 0.935 286 S HN 0.424 9.142 8.310 0.164 -0.310 0.551 287 P HA -0.197 nan 4.420 nan 0.000 0.216 287 P C 0.031 177.009 177.300 -0.538 0.000 1.154 287 P CA 2.667 65.382 63.100 -0.642 0.000 0.865 287 P CB -0.330 31.204 31.700 -0.275 0.000 0.789 288 E N -4.157 115.904 120.200 -0.232 0.000 2.347 288 E HA -0.177 nan 4.350 nan 0.000 0.196 288 E C 0.852 177.380 176.600 -0.119 0.000 1.008 288 E CA 1.910 58.217 56.400 -0.155 0.000 0.852 288 E CB -1.497 28.152 29.700 -0.084 0.000 0.783 288 E HN 0.417 8.687 8.360 -0.151 0.000 0.505 289 D N 0.576 120.922 120.400 -0.090 0.000 2.120 289 D HA -0.113 nan 4.640 nan 0.000 0.202 289 D C 0.617 176.954 176.300 0.061 0.000 0.972 289 D CA 2.690 56.689 54.000 -0.001 0.000 0.837 289 D CB 0.648 41.488 40.800 0.066 0.000 0.989 289 D HN -0.022 8.115 8.370 -0.102 0.171 0.469 290 Y N -5.774 114.568 120.300 0.070 0.000 2.718 290 Y HA 0.244 nan 4.550 nan 0.000 0.322 290 Y C -2.476 173.487 175.900 0.105 0.000 1.122 290 Y CA -2.282 55.877 58.100 0.098 0.000 1.348 290 Y CB -1.506 37.094 38.460 0.234 0.000 1.174 290 Y HN -0.713 7.466 8.280 -0.168 0.000 0.523 291 T N -2.554 111.973 114.554 -0.045 0.000 2.916 291 T HA 0.452 nan 4.350 nan 0.000 0.298 291 T C -1.343 173.357 174.700 -0.000 0.000 1.031 291 T CA -1.935 60.157 62.100 -0.013 0.000 0.993 291 T CB 3.048 71.852 68.868 -0.106 0.000 1.045 291 T HN -0.899 7.232 8.240 -0.079 0.062 0.454 292 L N 2.972 124.210 121.223 0.025 0.000 2.333 292 L HA 0.310 nan 4.340 nan 0.000 0.280 292 L C -0.846 176.033 176.870 0.014 0.000 1.004 292 L CA -1.043 53.806 54.840 0.016 0.000 0.820 292 L CB 2.533 44.606 42.059 0.024 0.000 1.247 292 L HN 0.428 8.686 8.230 0.047 0.000 0.416 293 K N 5.768 126.170 120.400 0.004 0.000 2.316 293 K HA 0.279 nan 4.320 nan 0.000 0.289 293 K C -1.056 175.548 176.600 0.007 0.000 1.070 293 K CA 0.048 56.337 56.287 0.004 0.000 0.928 293 K CB -0.307 32.191 32.500 -0.003 0.000 1.039 293 K HN 0.222 8.471 8.250 -0.001 0.000 0.480 294 V N 3.061 122.981 119.914 0.010 0.000 3.184 294 V HA 0.602 nan 4.120 nan 0.000 0.308 294 V C -1.080 175.019 176.094 0.007 0.000 1.243 294 V CA -2.588 59.718 62.300 0.010 0.000 1.058 294 V CB 3.227 35.058 31.823 0.013 0.000 1.183 294 V HN 0.576 8.773 8.190 0.011 0.000 0.471 295 S N 0.054 115.758 115.700 0.006 0.000 2.317 295 S HA 0.257 nan 4.470 nan 0.000 0.144 295 S C -1.328 173.274 174.600 0.003 0.000 1.660 295 S CA -0.147 58.056 58.200 0.005 0.000 1.273 295 S CB -0.434 62.768 63.200 0.004 0.000 1.330 295 S HN -0.029 8.285 8.310 0.006 0.000 0.395 296 Q N 3.128 122.930 119.800 0.003 0.000 2.259 296 Q HA 0.071 nan 4.340 nan 0.000 0.246 296 Q C 0.173 176.173 176.000 -0.000 0.000 0.920 296 Q CA 0.385 56.188 55.803 0.001 0.000 0.895 296 Q CB 1.386 30.124 28.738 -0.000 0.000 1.220 296 Q HN -0.457 7.816 8.270 0.004 0.000 0.439 297 A N 4.424 127.243 122.820 -0.002 0.000 1.315 297 A HA -0.350 nan 4.320 nan 0.000 0.333 297 A C -0.120 177.463 177.584 -0.001 0.000 1.730 297 A CA 1.645 53.681 52.037 -0.002 0.000 1.091 297 A CB -1.304 17.695 19.000 -0.002 0.000 1.471 297 A HN 0.715 8.863 8.150 -0.003 0.000 0.722 298 G N -2.818 105.982 108.800 0.000 0.000 5.310 298 G HA2 0.012 nan 3.960 nan 0.000 0.203 298 G HA3 0.012 nan 3.960 nan 0.000 0.203 298 G C -1.743 173.158 174.900 0.002 0.000 0.800 298 G CA 0.028 45.128 45.100 0.001 0.000 0.754 298 G HN 0.118 8.384 8.290 0.000 0.024 0.308 299 K N 0.062 120.463 120.400 0.002 0.000 2.435 299 K HA 0.372 nan 4.320 nan 0.000 0.251 299 K C -0.673 175.929 176.600 0.004 0.000 0.954 299 K CA -2.263 54.025 56.287 0.003 0.000 0.820 299 K CB 3.402 35.904 32.500 0.002 0.000 1.292 299 K HN -0.179 7.959 8.250 0.002 0.113 0.436 300 T N 3.525 118.081 114.554 0.004 0.000 2.761 300 T HA -0.129 nan 4.350 nan 0.000 0.262 300 T C -0.268 174.436 174.700 0.006 0.000 0.968 300 T CA 1.570 63.672 62.100 0.004 0.000 1.235 300 T CB -1.348 67.522 68.868 0.003 0.000 0.925 300 T HN 0.312 8.554 8.240 0.003 0.000 0.545 301 L N 5.639 126.867 121.223 0.008 0.000 2.341 301 L HA 0.665 nan 4.340 nan 0.000 0.267 301 L C -1.231 175.648 176.870 0.016 0.000 1.009 301 L CA -1.474 53.374 54.840 0.012 0.000 0.819 301 L CB 4.827 46.894 42.059 0.013 0.000 1.323 301 L HN -0.506 7.729 8.230 0.008 0.000 0.425 302 c N 1.022 119.636 118.600 0.022 0.000 2.319 302 c HA 0.641 nan 4.570 nan 0.000 0.323 302 c C -0.702 173.418 174.090 0.050 0.000 1.277 302 c CA -0.954 55.392 56.329 0.027 0.000 1.517 302 c CB 0.122 42.643 42.510 0.018 0.000 2.206 302 c HN 0.591 8.836 8.230 0.025 0.000 0.486 303 L N 4.251 125.509 121.223 0.057 0.000 2.349 303 L HA 0.305 nan 4.340 nan 0.000 0.275 303 L C -1.111 175.836 176.870 0.128 0.000 1.115 303 L CA -0.831 54.062 54.840 0.089 0.000 0.820 303 L CB 2.011 44.116 42.059 0.077 0.000 1.135 303 L HN 0.889 9.146 8.230 0.043 0.000 0.445 304 S N 3.367 119.180 115.700 0.188 0.000 2.549 304 S HA 0.061 nan 4.470 nan 0.000 0.279 304 S C 1.146 175.916 174.600 0.282 0.000 1.321 304 S CA -0.075 58.284 58.200 0.265 0.000 1.054 304 S CB 0.965 64.344 63.200 0.298 0.000 0.899 304 S HN 0.411 8.736 8.310 0.199 0.104 0.497 305 G N 4.337 113.354 108.800 0.362 0.000 3.279 305 G HA2 0.141 nan 3.960 nan 0.000 0.230 305 G HA3 0.141 nan 3.960 nan 0.000 0.230 305 G C -1.615 173.349 174.900 0.107 0.000 1.230 305 G CA -0.223 45.011 45.100 0.222 0.000 0.891 305 G HN 0.502 9.091 8.290 0.499 0.000 0.518 306 F N 0.194 120.217 119.950 0.121 0.000 2.518 306 F HA 0.581 nan 4.527 nan 0.000 0.323 306 F C -2.012 173.828 175.800 0.068 0.000 1.129 306 F CA -1.368 56.674 58.000 0.070 0.000 0.920 306 F CB 3.580 42.588 39.000 0.014 0.000 1.160 306 F HN -1.048 7.418 8.300 0.421 0.087 0.440 307 M N 0.468 120.179 119.600 0.186 0.000 2.535 307 M HA 0.713 nan 4.480 nan 0.000 0.314 307 M C -1.800 174.555 176.300 0.092 0.000 1.153 307 M CA -1.682 53.719 55.300 0.170 0.000 0.924 307 M CB 4.418 37.083 32.600 0.108 0.000 1.710 307 M HN 0.292 8.650 8.290 0.113 0.000 0.451 308 G N 0.032 108.888 108.800 0.094 0.000 2.343 308 G HA2 0.544 nan 3.960 nan 0.000 0.319 308 G HA3 0.544 nan 3.960 nan 0.000 0.319 308 G C -2.295 172.587 174.900 -0.030 0.000 1.126 308 G CA -1.133 43.961 45.100 -0.009 0.000 0.889 308 G HN -0.120 8.277 8.290 0.179 0.000 0.457 309 M N 4.427 123.970 119.600 -0.094 0.000 2.294 309 M HA 0.138 nan 4.480 nan 0.000 0.280 309 M C -2.564 173.666 176.300 -0.116 0.000 1.085 309 M CA -0.606 54.648 55.300 -0.078 0.000 0.969 309 M CB 4.055 36.619 32.600 -0.060 0.000 1.770 309 M HN 0.408 8.603 8.290 -0.159 0.000 0.485 310 D N 4.883 125.228 120.400 -0.091 0.000 2.256 310 D HA 0.264 nan 4.640 nan 0.000 0.250 310 D C -1.281 174.971 176.300 -0.080 0.000 1.093 310 D CA -0.264 53.676 54.000 -0.099 0.000 0.882 310 D CB 0.936 41.694 40.800 -0.070 0.000 1.185 310 D HN 0.089 8.420 8.370 -0.066 0.000 0.437 311 I N 3.366 123.883 120.570 -0.089 0.000 2.336 311 I HA 0.233 nan 4.170 nan 0.000 0.292 311 I C -1.534 174.557 176.117 -0.043 0.000 0.991 311 I CA -3.221 58.039 61.300 -0.066 0.000 1.227 311 I CB 1.268 39.213 38.000 -0.091 0.000 1.366 311 I HN -0.031 8.114 8.210 -0.108 0.000 0.466 312 P HA 0.140 nan 4.420 nan 0.000 0.266 312 P C -2.027 175.272 177.300 -0.003 0.000 1.195 312 P CA -1.452 61.642 63.100 -0.010 0.000 0.768 312 P CB -0.705 30.995 31.700 -0.001 0.000 0.838 313 P HA -0.021 nan 4.420 nan 0.000 0.264 313 P C -1.236 176.074 177.300 0.017 0.000 1.179 313 P CA -0.165 62.942 63.100 0.011 0.000 0.763 313 P CB -0.914 30.791 31.700 0.009 0.000 0.806 314 P HA -0.126 nan 4.420 nan 0.000 0.214 314 P C 0.339 177.664 177.300 0.042 0.000 1.162 314 P CA 1.417 64.535 63.100 0.031 0.000 0.879 314 P CB 0.528 32.248 31.700 0.033 0.000 0.786 315 S N -1.377 114.361 115.700 0.062 0.000 2.387 315 S HA -0.089 nan 4.470 nan 0.000 0.226 315 S C 1.260 175.873 174.600 0.022 0.000 1.026 315 S CA 1.275 59.524 58.200 0.082 0.000 0.972 315 S CB 0.266 63.566 63.200 0.167 0.000 0.814 315 S HN 0.252 8.603 8.310 0.069 0.000 0.477 316 G N 2.379 111.178 108.800 -0.001 0.000 2.553 316 G HA2 0.076 nan 3.960 nan 0.000 0.278 316 G HA3 0.076 nan 3.960 nan 0.000 0.278 316 G C -2.981 171.916 174.900 -0.006 0.000 1.349 316 G CA -1.568 43.517 45.100 -0.026 0.000 1.037 316 G HN -0.540 7.679 8.290 0.010 0.077 0.508 317 P HA 0.067 nan 4.420 nan 0.000 0.276 317 P C -1.868 175.416 177.300 -0.028 0.000 1.230 317 P CA 0.265 63.342 63.100 -0.038 0.000 0.776 317 P CB 0.603 32.283 31.700 -0.034 0.000 0.888 318 L N 1.610 122.786 121.223 -0.079 0.000 2.455 318 L HA 0.433 nan 4.340 nan 0.000 0.264 318 L C -0.658 176.158 176.870 -0.089 0.000 0.968 318 L CA -0.746 54.074 54.840 -0.034 0.000 0.827 318 L CB 3.826 45.840 42.059 -0.076 0.000 1.317 318 L HN -0.088 8.061 8.230 -0.134 0.000 0.407 319 W N 0.892 122.155 121.300 -0.062 0.000 2.184 319 W HA 0.165 nan 4.660 nan 0.000 0.338 319 W C -0.811 175.650 176.519 -0.096 0.000 1.257 319 W CA -0.213 57.090 57.345 -0.069 0.000 1.243 319 W CB 1.520 30.934 29.460 -0.077 0.000 1.122 319 W HN 0.544 8.942 8.180 0.363 0.000 0.585 320 I N 1.298 121.937 120.570 0.115 0.000 2.411 320 I HA 0.406 nan 4.170 nan 0.000 0.284 320 I C -1.078 175.047 176.117 0.012 0.000 1.012 320 I CA -0.760 60.551 61.300 0.019 0.000 1.119 320 I CB 1.551 39.529 38.000 -0.038 0.000 1.261 320 I HN 0.772 9.074 8.210 0.152 0.000 0.448 321 L N 8.005 129.203 121.223 -0.042 0.000 2.302 321 L HA 0.400 nan 4.340 nan 0.000 0.285 321 L C -0.717 176.136 176.870 -0.028 0.000 1.090 321 L CA -0.923 53.838 54.840 -0.132 0.000 0.866 321 L CB -1.477 40.341 42.059 -0.401 0.000 1.244 321 L HN 0.700 8.913 8.230 -0.028 0.000 0.435 322 G N 1.951 110.747 108.800 -0.006 0.000 2.606 322 G HA2 0.389 nan 3.960 nan 0.000 0.262 322 G HA3 0.389 nan 3.960 nan 0.000 0.262 322 G C 0.220 175.139 174.900 0.033 0.000 1.394 322 G CA -1.456 43.646 45.100 0.003 0.000 1.044 322 G HN -0.280 7.993 8.290 -0.029 0.000 0.553 323 D N 0.764 121.162 120.400 -0.003 0.000 2.203 323 D HA -0.373 nan 4.640 nan 0.000 0.199 323 D C 2.666 178.974 176.300 0.014 0.000 0.997 323 D CA 3.539 57.535 54.000 -0.007 0.000 0.863 323 D CB -0.335 40.446 40.800 -0.033 0.000 0.928 323 D HN 0.049 8.406 8.370 -0.022 0.000 0.458 324 V N -0.190 119.735 119.914 0.018 0.000 2.324 324 V HA -0.411 nan 4.120 nan 0.000 0.250 324 V C 1.781 177.913 176.094 0.064 0.000 1.060 324 V CA 3.848 66.161 62.300 0.021 0.000 1.042 324 V CB -0.589 31.227 31.823 -0.012 0.000 0.650 324 V HN -0.648 7.530 8.190 0.001 0.012 0.450 325 F N -0.271 119.656 119.950 -0.038 0.000 2.098 325 F HA -0.348 nan 4.527 nan 0.000 0.294 325 F C 1.794 177.623 175.800 0.048 0.000 1.107 325 F CA 3.721 61.729 58.000 0.013 0.000 1.234 325 F CB 0.935 39.904 39.000 -0.051 0.000 1.002 325 F HN -0.492 7.917 8.300 0.207 0.015 0.472 326 I N -2.157 118.552 120.570 0.231 0.000 2.423 326 I HA -0.508 nan 4.170 nan 0.000 0.254 326 I C 1.919 178.034 176.117 -0.002 0.000 1.151 326 I CA 2.929 64.313 61.300 0.140 0.000 1.421 326 I CB -0.384 37.676 38.000 0.100 0.000 1.079 326 I HN -0.578 7.793 8.210 0.269 0.000 0.431 327 G N -1.966 106.801 108.800 -0.055 0.000 2.470 327 G HA2 -0.260 nan 3.960 nan 0.000 0.220 327 G HA3 -0.260 nan 3.960 nan 0.000 0.220 327 G C 0.115 174.919 174.900 -0.160 0.000 1.121 327 G CA 1.193 46.229 45.100 -0.107 0.000 0.766 327 G HN 0.164 8.312 8.290 -0.023 0.128 0.553 328 R N -2.308 118.011 120.500 -0.302 0.000 2.195 328 R HA 0.157 nan 4.340 nan 0.000 0.197 328 R C -0.585 175.221 176.300 -0.824 0.000 0.990 328 R CA -0.113 55.634 56.100 -0.589 0.000 1.048 328 R CB 2.517 32.298 30.300 -0.864 0.000 0.997 328 R HN -0.266 7.675 8.270 -0.289 0.156 0.502 329 Y N -1.772 118.412 120.300 -0.193 0.000 2.376 329 Y HA 0.310 nan 4.550 nan 0.000 0.326 329 Y C -1.281 174.697 175.900 0.129 0.000 0.970 329 Y CA -2.165 55.895 58.100 -0.067 0.000 1.248 329 Y CB -0.110 38.158 38.460 -0.320 0.000 1.117 329 Y HN -0.424 7.575 8.280 -0.318 0.090 0.476 330 Y N 7.022 127.427 120.300 0.175 0.000 2.881 330 Y HA -0.309 nan 4.550 nan 0.000 0.335 330 Y C -1.295 174.644 175.900 0.065 0.000 1.263 330 Y CA 2.092 60.280 58.100 0.147 0.000 1.572 330 Y CB 0.279 38.840 38.460 0.168 0.000 1.237 330 Y HN 0.258 8.782 8.280 0.407 0.000 0.568 331 T N 8.524 122.880 114.554 -0.330 0.000 2.797 331 T HA 0.449 nan 4.350 nan 0.000 0.279 331 T C -1.844 172.337 174.700 -0.864 0.000 0.991 331 T CA -0.499 61.270 62.100 -0.551 0.000 0.979 331 T CB 1.693 70.275 68.868 -0.477 0.000 0.943 331 T HN -0.244 7.752 8.240 -0.408 0.000 0.444 332 V N 4.725 124.094 119.914 -0.909 0.000 2.495 332 V HA 0.821 nan 4.120 nan 0.000 0.298 332 V C -1.488 174.001 176.094 -1.009 0.000 1.031 332 V CA -1.377 60.487 62.300 -0.727 0.000 0.871 332 V CB 2.224 33.846 31.823 -0.334 0.000 0.988 332 V HN 0.841 8.386 8.190 -0.905 0.101 0.432 333 F N 6.021 125.477 119.950 -0.822 0.000 2.402 333 F HA 0.425 nan 4.527 nan 0.000 0.355 333 F C -1.639 173.712 175.800 -0.748 0.000 1.123 333 F CA -1.617 55.656 58.000 -1.212 0.000 1.021 333 F CB 1.923 39.533 39.000 -2.317 0.000 1.160 333 F HN 0.947 8.791 8.300 -0.760 0.000 0.451 334 D N 4.637 124.962 120.400 -0.125 0.000 2.473 334 D HA 0.343 nan 4.640 nan 0.000 0.226 334 D C 0.447 176.922 176.300 0.293 0.000 1.089 334 D CA -2.024 52.016 54.000 0.067 0.000 0.883 334 D CB 0.973 41.800 40.800 0.045 0.000 1.029 334 D HN 0.255 8.602 8.370 -0.039 0.000 0.517 335 R N 5.146 125.864 120.500 0.363 0.000 2.115 335 R HA -0.214 nan 4.340 nan 0.000 0.230 335 R C 1.124 177.600 176.300 0.293 0.000 1.111 335 R CA 1.823 58.181 56.100 0.430 0.000 0.976 335 R CB -0.376 30.231 30.300 0.512 0.000 0.870 335 R HN 0.393 8.840 8.270 0.295 0.000 0.445 336 D N -2.254 118.283 120.400 0.229 0.000 2.178 336 D HA -0.068 nan 4.640 nan 0.000 0.201 336 D C 0.877 177.246 176.300 0.114 0.000 0.980 336 D CA 2.116 56.207 54.000 0.152 0.000 0.842 336 D CB 0.239 41.108 40.800 0.115 0.000 0.948 336 D HN -0.627 7.922 8.370 0.240 -0.035 0.472 337 N N -4.244 114.522 118.700 0.110 0.000 2.181 337 N HA 0.116 nan 4.740 nan 0.000 0.207 337 N C -0.999 174.574 175.510 0.106 0.000 1.182 337 N CA -0.259 52.832 53.050 0.069 0.000 0.893 337 N CB 1.995 40.479 38.487 -0.005 0.000 1.032 337 N HN -0.655 7.866 8.380 0.137 -0.058 0.513 338 N N -1.842 116.972 118.700 0.190 0.000 2.671 338 N HA -0.384 nan 4.740 nan 0.000 0.261 338 N C -2.074 173.568 175.510 0.221 0.000 1.053 338 N CA 1.512 54.705 53.050 0.238 0.000 0.732 338 N CB -1.780 36.788 38.487 0.135 0.000 0.887 338 N HN 0.166 8.681 8.380 0.226 0.000 0.546 339 R N -7.025 113.641 120.500 0.276 0.000 2.668 339 R HA 0.785 nan 4.340 nan 0.000 0.272 339 R C -2.216 174.208 176.300 0.206 0.000 1.019 339 R CA -1.419 54.808 56.100 0.212 0.000 0.894 339 R CB 3.600 33.968 30.300 0.115 0.000 1.228 339 R HN -0.752 7.717 8.270 0.331 0.000 0.460 340 V N 0.098 120.058 119.914 0.077 0.000 2.612 340 V HA 0.687 nan 4.120 nan 0.000 0.301 340 V C -1.325 174.509 176.094 -0.433 0.000 1.046 340 V CA -1.708 60.427 62.300 -0.275 0.000 0.946 340 V CB 2.667 34.303 31.823 -0.312 0.000 1.003 340 V HN 0.581 8.825 8.190 0.089 0.000 0.459 341 G N 2.765 111.141 108.800 -0.707 0.000 2.590 341 G HA2 0.857 nan 3.960 nan 0.000 0.310 341 G HA3 0.857 nan 3.960 nan 0.000 0.310 341 G C -2.649 171.740 174.900 -0.851 0.000 1.347 341 G CA -1.100 43.524 45.100 -0.793 0.000 0.963 341 G HN 0.335 8.011 8.290 -0.873 0.091 0.494 342 F N 3.179 122.925 119.950 -0.340 0.000 2.522 342 F HA 0.888 nan 4.527 nan 0.000 0.324 342 F C -1.967 173.796 175.800 -0.062 0.000 1.077 342 F CA -2.142 55.764 58.000 -0.156 0.000 0.944 342 F CB 4.037 42.961 39.000 -0.126 0.000 1.175 342 F HN 0.936 9.026 8.300 -0.349 0.000 0.468 343 A N 0.353 123.342 122.820 0.282 0.000 2.606 343 A HA 0.560 nan 4.320 nan 0.000 0.293 343 A C -2.631 175.198 177.584 0.407 0.000 1.082 343 A CA -1.357 50.834 52.037 0.258 0.000 0.685 343 A CB 3.524 22.576 19.000 0.086 0.000 1.284 343 A HN 0.505 8.871 8.150 0.360 0.000 0.408 344 E N -0.080 120.345 120.200 0.375 0.000 2.392 344 E HA 0.010 nan 4.350 nan 0.000 0.264 344 E C -0.564 176.153 176.600 0.195 0.000 1.024 344 E CA -0.576 55.974 56.400 0.251 0.000 0.903 344 E CB 1.435 31.233 29.700 0.162 0.000 0.963 344 E HN 0.334 8.879 8.360 0.309 0.000 0.432 345 A N 5.176 128.059 122.820 0.105 0.000 2.310 345 A HA 0.371 nan 4.320 nan 0.000 0.260 345 A C -1.329 176.326 177.584 0.120 0.000 1.112 345 A CA -0.363 51.792 52.037 0.198 0.000 0.804 345 A CB 0.611 19.744 19.000 0.220 0.000 1.081 345 A HN 0.379 8.488 8.150 -0.069 0.000 0.499 346 A N 0.000 122.902 122.820 0.137 0.000 2.254 346 A HA 0.000 nan 4.320 nan 0.000 0.244 346 A CA 0.000 52.076 52.037 0.065 0.000 0.836 346 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 346 A HN 0.000 8.223 8.150 0.213 0.055 0.486