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 2fs3_1_D DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALYPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 4.300 125.522 121.223 -0.002 0.000 2.397 105 L HA 0.648 4.988 4.340 0.000 0.000 0.263 105 L C 0.855 177.724 176.870 -0.002 0.000 1.136 105 L CA 0.392 55.231 54.840 -0.002 0.000 1.019 105 L CB -0.191 41.867 42.059 -0.002 0.000 1.352 105 L HN 0.776 nan 8.230 nan 0.000 0.420 106 G N 1.122 109.921 108.800 -0.002 0.000 2.531 106 G HA2 0.371 4.331 3.960 0.000 0.000 0.253 106 G HA3 0.371 4.331 3.960 0.000 0.000 0.253 106 G C 0.171 175.070 174.900 -0.003 0.000 1.439 106 G CA 0.287 45.385 45.100 -0.002 0.000 1.056 106 G HN 0.583 nan 8.290 nan 0.000 0.555 107 S N -1.408 114.290 115.700 -0.003 0.000 2.977 107 S HA 0.207 4.677 4.470 0.000 0.000 0.250 107 S C 0.349 174.947 174.600 -0.003 0.000 1.005 107 S CA -0.103 58.096 58.200 -0.003 0.000 1.081 107 S CB 0.491 63.689 63.200 -0.003 0.000 1.018 107 S HN 0.409 nan 8.310 nan 0.000 0.539 108 D N 2.878 123.277 120.400 -0.003 0.000 2.106 108 D HA 0.023 4.663 4.640 0.000 0.000 0.194 108 D C 1.593 177.891 176.300 -0.003 0.000 0.988 108 D CA 2.119 56.118 54.000 -0.003 0.000 0.845 108 D CB -0.050 40.749 40.800 -0.003 0.000 0.990 108 D HN 0.676 nan 8.370 nan 0.000 0.448 109 A N 0.066 122.884 122.820 -0.003 0.000 3.134 109 A HA -0.077 4.243 4.320 0.000 0.000 0.200 109 A C 1.170 178.752 177.584 -0.003 0.000 1.506 109 A CA 0.892 52.927 52.037 -0.003 0.000 1.391 109 A CB -0.749 18.249 19.000 -0.003 0.000 1.156 109 A HN 0.236 nan 8.150 nan 0.000 0.432 110 D N 0.214 120.612 120.400 -0.003 0.000 2.312 110 D HA 0.075 4.715 4.640 0.000 0.000 0.211 110 D C 1.645 177.943 176.300 -0.002 0.000 0.964 110 D CA 1.730 55.728 54.000 -0.002 0.000 0.877 110 D CB 0.240 41.038 40.800 -0.002 0.000 0.924 110 D HN 0.329 nan 8.370 nan 0.000 0.515 111 S N -0.812 114.887 115.700 -0.002 0.000 2.324 111 S HA 0.367 4.837 4.470 0.000 0.000 0.210 111 S C 1.561 176.159 174.600 -0.002 0.000 1.027 111 S CA 0.961 59.160 58.200 -0.002 0.000 0.945 111 S CB -0.079 63.120 63.200 -0.002 0.000 0.908 111 S HN 0.434 nan 8.310 nan 0.000 0.496 112 A N -0.927 121.892 122.820 -0.003 0.000 2.654 112 A HA 0.460 4.780 4.320 0.000 0.000 0.203 112 A C 1.430 179.012 177.584 -0.003 0.000 1.306 112 A CA 0.657 52.693 52.037 -0.003 0.000 1.041 112 A CB -0.789 18.209 19.000 -0.003 0.000 1.217 112 A HN 0.549 nan 8.150 nan 0.000 0.510 113 G N 1.204 110.002 108.800 -0.003 0.000 2.586 113 G HA2 -0.035 3.925 3.960 0.000 0.000 0.215 113 G HA3 -0.035 3.925 3.960 0.000 0.000 0.215 113 G C 1.252 176.150 174.900 -0.004 0.000 1.128 113 G CA 1.578 46.676 45.100 -0.004 0.000 0.774 113 G HN 1.094 nan 8.290 nan 0.000 0.543 114 S N -0.771 114.927 115.700 -0.004 0.000 2.754 114 S HA 0.310 4.780 4.470 0.000 0.000 0.223 114 S C 1.521 176.118 174.600 -0.004 0.000 0.951 114 S CA -0.098 58.099 58.200 -0.004 0.000 0.954 114 S CB 0.214 63.412 63.200 -0.003 0.000 0.780 114 S HN 0.289 nan 8.310 nan 0.000 0.509 115 L N -0.017 121.204 121.223 -0.004 0.000 2.609 115 L HA 0.547 4.887 4.340 0.000 0.000 0.230 115 L C -0.148 176.720 176.870 -0.004 0.000 1.064 115 L CA 0.095 54.933 54.840 -0.004 0.000 0.873 115 L CB 0.397 42.454 42.059 -0.003 0.000 1.139 115 L HN 0.276 nan 8.230 nan 0.000 0.490 116 I N 1.517 122.085 120.570 -0.004 0.000 2.301 116 I HA 0.122 4.292 4.170 0.000 0.000 0.292 116 I C -0.273 175.841 176.117 -0.005 0.000 1.046 116 I CA -0.293 61.005 61.300 -0.005 0.000 1.282 116 I CB 0.893 38.891 38.000 -0.005 0.000 1.409 116 I HN 0.093 nan 8.210 nan 0.000 0.484 117 Q N 7.116 126.913 119.800 -0.006 0.000 2.294 117 Q HA 0.363 4.703 4.340 0.000 0.000 0.257 117 Q C -2.073 173.923 176.000 -0.007 0.000 0.955 117 Q CA -1.699 54.100 55.803 -0.007 0.000 0.936 117 Q CB 1.107 29.841 28.738 -0.007 0.000 1.188 117 Q HN 0.376 nan 8.270 nan 0.000 0.420 118 P HA 0.007 nan 4.420 nan 0.000 0.265 118 P C -0.223 177.071 177.300 -0.010 0.000 1.193 118 P CA 0.128 63.223 63.100 -0.009 0.000 0.765 118 P CB 0.358 32.053 31.700 -0.009 0.000 0.823 119 M N 3.517 123.112 119.600 -0.010 0.000 2.364 119 M HA -0.018 4.462 4.480 0.000 0.000 0.342 119 M C 0.070 176.363 176.300 -0.012 0.000 1.601 119 M CA 0.036 55.330 55.300 -0.010 0.000 1.156 119 M CB 0.093 32.687 32.600 -0.009 0.000 1.912 119 M HN 0.278 nan 8.290 nan 0.000 0.460 120 Q N 5.313 125.105 119.800 -0.013 0.000 2.300 120 Q HA 0.190 4.530 4.340 0.000 0.000 0.280 120 Q C -0.631 175.359 176.000 -0.018 0.000 1.033 120 Q CA 0.569 56.362 55.803 -0.016 0.000 0.903 120 Q CB 0.464 29.192 28.738 -0.017 0.000 1.195 120 Q HN 0.734 nan 8.270 nan 0.000 0.386 121 I N 5.801 126.359 120.570 -0.021 0.000 2.301 121 I HA 0.148 4.318 4.170 0.000 0.000 0.292 121 I C -1.739 174.362 176.117 -0.026 0.000 1.046 121 I CA -1.883 59.404 61.300 -0.022 0.000 1.282 121 I CB 0.662 38.648 38.000 -0.022 0.000 1.409 121 I HN 0.261 nan 8.210 nan 0.000 0.484 122 P HA 0.124 nan 4.420 nan 0.000 0.263 122 P C 0.445 177.726 177.300 -0.032 0.000 1.175 122 P CA 0.644 63.729 63.100 -0.025 0.000 0.761 122 P CB 0.392 32.081 31.700 -0.018 0.000 0.794 123 G N 1.726 110.501 108.800 -0.041 0.000 2.782 123 G HA2 -0.173 3.787 3.960 0.000 0.000 0.228 123 G HA3 -0.173 3.787 3.960 0.000 0.000 0.228 123 G C -0.806 174.044 174.900 -0.084 0.000 1.372 123 G CA -0.612 44.454 45.100 -0.056 0.000 0.862 123 G HN 0.561 nan 8.290 nan 0.000 0.547 124 I N -0.089 120.411 120.570 -0.117 0.000 2.569 124 I HA 0.429 4.599 4.170 0.000 0.000 0.296 124 I C 0.507 176.570 176.117 -0.090 0.000 1.028 124 I CA -0.970 60.236 61.300 -0.157 0.000 1.082 124 I CB 2.029 39.816 38.000 -0.354 0.000 1.264 124 I HN 0.433 nan 8.210 nan 0.000 0.429 125 I N 5.640 126.173 120.570 -0.062 0.000 2.347 125 I HA 0.185 4.355 4.170 0.000 0.000 0.294 125 I C 0.170 176.296 176.117 0.016 0.000 1.090 125 I CA 0.158 61.447 61.300 -0.018 0.000 1.314 125 I CB 0.545 38.536 38.000 -0.015 0.000 1.423 125 I HN 0.486 nan 8.210 nan 0.000 0.503 126 M N 8.209 127.841 119.600 0.053 0.000 2.216 126 M HA 0.360 4.840 4.480 0.000 0.000 0.356 126 M C -2.001 174.333 176.300 0.056 0.000 1.205 126 M CA -1.336 54.029 55.300 0.110 0.000 1.122 126 M CB 1.083 33.768 32.600 0.142 0.000 1.571 126 M HN 0.287 nan 8.290 nan 0.000 0.464 127 P HA 0.155 nan 4.420 nan 0.000 0.285 127 P C -0.595 176.713 177.300 0.014 0.000 1.282 127 P CA -0.350 62.777 63.100 0.045 0.000 0.778 127 P CB 0.163 31.908 31.700 0.075 0.000 1.222 128 G N -0.116 108.694 108.800 0.017 0.000 2.305 128 G HA2 0.266 4.226 3.960 0.000 0.000 0.243 128 G HA3 0.266 4.226 3.960 0.000 0.000 0.243 128 G C -0.880 173.992 174.900 -0.046 0.000 1.288 128 G CA -0.091 45.006 45.100 -0.006 0.000 0.901 128 G HN 0.361 nan 8.290 nan 0.000 0.516 129 L N 3.057 124.203 121.223 -0.128 0.000 2.272 129 L HA 0.371 4.711 4.340 0.000 0.000 0.284 129 L C 0.949 177.714 176.870 -0.174 0.000 1.045 129 L CA -0.812 53.837 54.840 -0.318 0.000 0.842 129 L CB 0.828 42.678 42.059 -0.348 0.000 1.224 129 L HN 0.604 nan 8.230 nan 0.000 0.430 130 R N 3.906 124.386 120.500 -0.034 0.000 2.458 130 R HA 0.091 4.431 4.340 0.000 0.000 0.303 130 R C 0.109 176.443 176.300 0.056 0.000 1.013 130 R CA -0.112 56.040 56.100 0.086 0.000 1.026 130 R CB 0.289 30.717 30.300 0.214 0.000 0.948 130 R HN 0.604 nan 8.270 nan 0.000 0.417 131 R N 4.940 125.452 120.500 0.019 0.000 2.351 131 R HA 0.050 4.390 4.340 0.000 0.000 0.318 131 R C -0.603 175.715 176.300 0.030 0.000 1.055 131 R CA -0.428 55.677 56.100 0.009 0.000 0.968 131 R CB 0.278 30.574 30.300 -0.007 0.000 0.974 131 R HN 0.406 nan 8.270 nan 0.000 0.439 132 L N 3.888 125.135 121.223 0.040 0.000 2.452 132 L HA 0.199 4.539 4.340 0.000 0.000 0.267 132 L C 1.472 178.350 176.870 0.013 0.000 1.188 132 L CA 0.588 55.450 54.840 0.036 0.000 0.821 132 L CB 1.455 43.541 42.059 0.045 0.000 1.102 132 L HN 0.915 nan 8.230 nan 0.000 0.470 133 T N -2.864 111.694 114.554 0.006 0.000 3.550 133 T HA 0.230 4.580 4.350 0.000 0.000 0.261 133 T C 1.619 176.318 174.700 -0.001 0.000 0.990 133 T CA 0.000 62.102 62.100 0.002 0.000 1.142 133 T CB -0.585 68.285 68.868 0.003 0.000 1.173 133 T HN 0.241 nan 8.240 nan 0.000 0.405 134 I N 2.202 122.766 120.570 -0.011 0.000 2.130 134 I HA -0.373 3.797 4.170 0.000 0.000 0.241 134 I C 2.964 179.052 176.117 -0.048 0.000 1.023 134 I CA 2.507 63.785 61.300 -0.037 0.000 1.293 134 I CB -0.483 37.479 38.000 -0.063 0.000 1.001 134 I HN 0.274 nan 8.210 nan 0.000 0.407 135 R N 1.048 121.520 120.500 -0.046 0.000 2.103 135 R HA -0.212 4.128 4.340 0.000 0.000 0.242 135 R C 1.569 177.839 176.300 -0.051 0.000 1.142 135 R CA 2.144 58.210 56.100 -0.055 0.000 0.960 135 R CB -0.282 29.992 30.300 -0.043 0.000 0.858 135 R HN 0.432 nan 8.270 nan 0.000 0.439 136 D N 0.295 120.677 120.400 -0.030 0.000 2.378 136 D HA -0.082 4.558 4.640 0.000 0.000 0.227 136 D C 1.473 177.766 176.300 -0.011 0.000 1.012 136 D CA 0.610 54.596 54.000 -0.024 0.000 0.905 136 D CB 0.244 41.036 40.800 -0.013 0.000 0.895 136 D HN 0.389 nan 8.370 nan 0.000 0.532 137 L N -0.209 121.014 121.223 -0.000 0.000 2.408 137 L HA 0.145 4.485 4.340 0.000 0.000 0.215 137 L C 0.947 177.833 176.870 0.027 0.000 1.081 137 L CA 0.283 55.153 54.840 0.049 0.000 0.840 137 L CB 0.273 42.413 42.059 0.136 0.000 1.002 137 L HN -0.120 nan 8.230 nan 0.000 0.468 138 L N -0.230 120.967 121.223 -0.044 0.000 2.360 138 L HA 0.520 4.860 4.340 0.000 0.000 0.271 138 L C 0.428 177.213 176.870 -0.141 0.000 1.057 138 L CA -0.757 54.022 54.840 -0.102 0.000 0.803 138 L CB 1.051 43.009 42.059 -0.169 0.000 1.207 138 L HN -0.099 nan 8.230 nan 0.000 0.445 139 A N 1.973 124.684 122.820 -0.182 0.000 2.477 139 A HA 0.372 4.692 4.320 0.000 0.000 0.246 139 A C -0.248 177.147 177.584 -0.315 0.000 1.078 139 A CA -0.066 51.845 52.037 -0.209 0.000 0.770 139 A CB 0.243 19.124 19.000 -0.197 0.000 1.011 139 A HN 0.788 nan 8.150 nan 0.000 0.494 140 Q N -0.188 119.433 119.800 -0.298 0.000 2.297 140 Q HA 0.720 5.060 4.340 0.000 0.000 0.269 140 Q C -0.120 175.605 176.000 -0.459 0.000 1.051 140 Q CA -0.453 55.129 55.803 -0.369 0.000 0.869 140 Q CB 2.484 31.090 28.738 -0.219 0.000 1.346 140 Q HN 1.099 nan 8.270 nan 0.000 0.457 141 G N 0.831 109.312 108.800 -0.531 0.000 2.476 141 G HA2 0.288 4.248 3.960 0.000 0.000 0.309 141 G HA3 0.288 4.248 3.960 0.000 0.000 0.309 141 G C -1.536 173.272 174.900 -0.154 0.000 1.575 141 G CA -1.007 43.826 45.100 -0.446 0.000 0.913 141 G HN 0.562 nan 8.290 nan 0.000 0.623 142 R N 0.191 120.735 120.500 0.074 0.000 2.500 142 R HA 0.839 5.179 4.340 0.000 0.000 0.275 142 R C -0.162 176.343 176.300 0.342 0.000 1.051 142 R CA -0.468 55.750 56.100 0.196 0.000 1.088 142 R CB 1.734 32.096 30.300 0.102 0.000 1.063 142 R HN 0.428 nan 8.270 nan 0.000 0.511 143 T N -1.269 113.455 114.554 0.284 0.000 2.678 143 T HA 0.368 4.718 4.350 0.000 0.000 0.260 143 T C 0.274 175.033 174.700 0.097 0.000 0.932 143 T CA 0.002 62.214 62.100 0.186 0.000 1.043 143 T CB 1.131 70.069 68.868 0.117 0.000 1.413 143 T HN 0.786 nan 8.240 nan 0.000 0.568 144 S N -0.971 114.758 115.700 0.048 0.000 2.648 144 S HA 0.296 4.766 4.470 0.000 0.000 0.270 144 S C 0.520 175.126 174.600 0.010 0.000 1.034 144 S CA -0.042 58.176 58.200 0.031 0.000 1.376 144 S CB -0.088 63.128 63.200 0.027 0.000 1.227 144 S HN 0.545 nan 8.310 nan 0.000 0.676 145 S N 2.237 117.933 115.700 -0.007 0.000 2.647 145 S HA 0.502 4.972 4.470 0.000 0.000 0.284 145 S C 0.564 175.154 174.600 -0.017 0.000 1.134 145 S CA 0.040 58.227 58.200 -0.022 0.000 1.027 145 S CB 0.772 63.943 63.200 -0.048 0.000 1.180 145 S HN 0.549 nan 8.310 nan 0.000 0.521 146 N N 0.381 119.066 118.700 -0.025 0.000 2.197 146 N HA 0.374 5.114 4.740 0.000 0.000 0.228 146 N C -0.644 174.849 175.510 -0.028 0.000 1.212 146 N CA 0.056 53.096 53.050 -0.017 0.000 0.883 146 N CB 0.716 39.196 38.487 -0.012 0.000 1.107 146 N HN 0.585 nan 8.380 nan 0.000 0.519 147 A N 0.242 123.031 122.820 -0.053 0.000 2.590 147 A HA 0.616 4.936 4.320 0.000 0.000 0.294 147 A C -1.972 175.543 177.584 -0.115 0.000 1.046 147 A CA -0.723 51.273 52.037 -0.068 0.000 0.684 147 A CB 0.713 19.678 19.000 -0.058 0.000 1.279 147 A HN 0.106 nan 8.150 nan 0.000 0.415 148 L N 0.667 121.813 121.223 -0.129 0.000 2.381 148 L HA 0.666 5.006 4.340 0.000 0.000 0.268 148 L C -0.474 176.307 176.870 -0.147 0.000 0.997 148 L CA -0.509 54.226 54.840 -0.176 0.000 0.818 148 L CB 2.359 44.257 42.059 -0.269 0.000 1.310 148 L HN 0.836 nan 8.230 nan 0.000 0.416 149 E N 2.153 122.265 120.200 -0.147 0.000 2.224 149 E HA 0.477 4.827 4.350 0.000 0.000 0.265 149 E C -1.814 174.725 176.600 -0.101 0.000 0.878 149 E CA -0.655 55.633 56.400 -0.186 0.000 0.759 149 E CB 2.406 32.019 29.700 -0.144 0.000 1.164 149 E HN 0.413 nan 8.360 nan 0.000 0.414 150 Y N -0.797 119.465 120.300 -0.063 0.000 2.576 150 Y HA 0.691 5.241 4.550 0.000 0.000 0.346 150 Y C -0.752 175.125 175.900 -0.038 0.000 1.018 150 Y CA -1.563 56.489 58.100 -0.080 0.000 1.050 150 Y CB 0.839 39.226 38.460 -0.122 0.000 1.280 150 Y HN 0.161 nan 8.280 nan 0.000 0.474 151 V N 1.020 121.055 119.914 0.201 0.000 2.407 151 V HA 0.772 4.892 4.120 0.000 0.000 0.291 151 V C -0.668 175.567 176.094 0.235 0.000 1.018 151 V CA -1.056 61.349 62.300 0.174 0.000 0.842 151 V CB 0.983 32.844 31.823 0.063 0.000 0.996 151 V HN 1.034 nan 8.190 nan 0.000 0.426 152 R N 2.141 122.810 120.500 0.283 0.000 2.637 152 R HA 0.611 4.951 4.340 0.000 0.000 0.291 152 R C -0.359 176.067 176.300 0.211 0.000 0.963 152 R CA -0.643 55.596 56.100 0.232 0.000 0.901 152 R CB 2.379 32.794 30.300 0.191 0.000 1.160 152 R HN 0.811 nan 8.270 nan 0.000 0.457 153 E N 2.209 122.475 120.200 0.110 0.000 2.383 153 E HA -0.106 4.244 4.350 0.000 0.000 0.257 153 E C -0.026 176.487 176.600 -0.145 0.000 1.079 153 E CA 0.061 56.310 56.400 -0.250 0.000 0.934 153 E CB 0.811 30.356 29.700 -0.259 0.000 0.978 153 E HN 0.691 nan 8.360 nan 0.000 0.462 154 E N 3.420 123.516 120.200 -0.173 0.000 2.004 154 E HA -0.019 4.331 4.350 0.000 0.000 0.192 154 E C -0.329 176.238 176.600 -0.055 0.000 0.987 154 E CA 0.964 57.327 56.400 -0.063 0.000 0.822 154 E CB 0.364 30.044 29.700 -0.034 0.000 0.779 154 E HN 0.332 nan 8.360 nan 0.000 0.458 155 V N 1.599 121.466 119.914 -0.077 0.000 2.483 155 V HA 0.266 4.386 4.120 0.000 0.000 0.297 155 V C -0.964 175.152 176.094 0.037 0.000 1.027 155 V CA -0.661 61.630 62.300 -0.016 0.000 0.855 155 V CB 1.399 33.216 31.823 -0.011 0.000 0.995 155 V HN 0.280 nan 8.190 nan 0.000 0.424 156 F N 3.999 123.883 119.950 -0.111 0.000 2.303 156 F HA 0.351 4.878 4.527 0.000 0.000 0.368 156 F C 0.664 176.430 175.800 -0.058 0.000 1.105 156 F CA -0.527 57.415 58.000 -0.097 0.000 1.153 156 F CB 0.774 39.725 39.000 -0.082 0.000 1.362 156 F HN 0.497 nan 8.300 nan 0.000 0.511 157 T N 4.536 119.104 114.554 0.023 0.000 3.455 157 T HA -0.002 4.348 4.350 0.000 0.000 0.286 157 T C -0.020 174.484 174.700 -0.328 0.000 1.157 157 T CA -0.198 61.811 62.100 -0.151 0.000 1.090 157 T CB -0.722 68.126 68.868 -0.034 0.000 1.112 157 T HN 0.498 nan 8.240 nan 0.000 0.779 158 N N 2.587 120.842 118.700 -0.742 0.000 2.514 158 N HA 0.150 4.890 4.740 0.000 0.000 0.277 158 N C 0.437 175.765 175.510 -0.304 0.000 1.126 158 N CA -0.229 52.394 53.050 -0.712 0.000 0.978 158 N CB 0.514 38.390 38.487 -1.019 0.000 1.106 158 N HN 0.226 nan 8.380 nan 0.000 0.461 159 N N 1.306 119.906 118.700 -0.167 0.000 2.217 159 N HA 0.126 4.866 4.740 0.000 0.000 0.239 159 N C -1.086 174.380 175.510 -0.072 0.000 1.330 159 N CA -0.255 52.736 53.050 -0.100 0.000 0.838 159 N CB 0.732 39.182 38.487 -0.061 0.000 1.287 159 N HN 0.616 nan 8.380 nan 0.000 0.498 160 A N 1.133 123.910 122.820 -0.072 0.000 2.526 160 A HA 0.137 4.457 4.320 0.000 0.000 0.267 160 A C 0.058 177.598 177.584 -0.074 0.000 1.095 160 A CA 0.747 52.745 52.037 -0.065 0.000 0.775 160 A CB -0.062 18.912 19.000 -0.043 0.000 1.036 160 A HN 0.212 nan 8.150 nan 0.000 0.510 161 D N 1.304 121.654 120.400 -0.084 0.000 2.566 161 D HA 0.513 5.154 4.640 0.000 0.000 0.254 161 D C -0.551 175.694 176.300 -0.090 0.000 1.090 161 D CA -0.424 53.533 54.000 -0.073 0.000 1.034 161 D CB 1.787 42.555 40.800 -0.053 0.000 1.434 161 D HN 0.269 nan 8.370 nan 0.000 0.509 162 V N 1.117 120.992 119.914 -0.066 0.000 2.572 162 V HA 0.325 4.445 4.120 0.000 0.000 0.291 162 V C 0.038 176.099 176.094 -0.055 0.000 1.039 162 V CA -0.280 61.982 62.300 -0.063 0.000 1.055 162 V CB 1.068 32.869 31.823 -0.037 0.000 0.969 162 V HN 0.317 nan 8.190 nan 0.000 0.482 163 V N 4.117 123.992 119.914 -0.065 0.000 2.604 163 V HA 0.713 4.833 4.120 0.000 0.000 0.305 163 V C 0.506 176.623 176.094 0.039 0.000 1.043 163 V CA -0.652 61.644 62.300 -0.008 0.000 0.888 163 V CB 1.713 33.524 31.823 -0.020 0.000 0.995 163 V HN 1.047 nan 8.190 nan 0.000 0.429 164 A N 2.972 125.826 122.820 0.055 0.000 2.346 164 A HA 0.388 4.708 4.320 0.000 0.000 0.252 164 A C 0.353 177.983 177.584 0.076 0.000 1.089 164 A CA -0.152 51.916 52.037 0.051 0.000 0.797 164 A CB 0.120 19.144 19.000 0.039 0.000 1.047 164 A HN 0.938 nan 8.150 nan 0.000 0.494 165 E N 0.755 120.989 120.200 0.056 0.000 2.442 165 E HA 0.126 4.476 4.350 0.000 0.000 0.262 165 E C 0.083 176.713 176.600 0.050 0.000 1.004 165 E CA 0.483 56.917 56.400 0.057 0.000 0.928 165 E CB 0.128 29.850 29.700 0.036 0.000 0.937 165 E HN 0.621 nan 8.360 nan 0.000 0.446 166 K N 0.408 120.833 120.400 0.043 0.000 3.490 166 K HA -0.243 4.077 4.320 0.000 0.000 0.273 166 K C -1.056 175.554 176.600 0.016 0.000 0.916 166 K CA 0.848 57.143 56.287 0.013 0.000 0.718 166 K CB -2.233 30.269 32.500 0.003 0.000 1.477 166 K HN 0.378 nan 8.250 nan 0.000 0.452 167 A N 0.623 123.469 122.820 0.043 0.000 2.437 167 A HA 0.771 5.091 4.320 0.000 0.000 0.288 167 A C -0.934 176.681 177.584 0.053 0.000 1.201 167 A CA -1.003 51.068 52.037 0.057 0.000 0.795 167 A CB 1.113 20.168 19.000 0.090 0.000 1.359 167 A HN 0.432 nan 8.150 nan 0.000 0.435 168 L N 0.845 122.111 121.223 0.072 0.000 2.290 168 L HA 0.481 4.821 4.340 0.000 0.000 0.284 168 L C -1.126 175.884 176.870 0.234 0.000 1.078 168 L CA -0.172 54.713 54.840 0.076 0.000 0.815 168 L CB 0.098 42.185 42.059 0.047 0.000 1.162 168 L HN 0.557 nan 8.230 nan 0.000 0.435 169 Y N 4.763 125.067 120.300 0.007 0.000 2.314 169 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 169 Y C -1.662 174.243 175.900 0.008 0.000 1.266 169 Y CA -2.817 55.288 58.100 0.008 0.000 1.391 169 Y CB -0.471 37.996 38.460 0.012 0.000 1.306 169 Y HN 0.555 nan 8.280 nan 0.000 0.558 170 P HA 0.177 nan 4.420 nan 0.000 0.279 170 P C -0.807 176.534 177.300 0.069 0.000 1.239 170 P CA -0.566 62.572 63.100 0.062 0.000 0.789 170 P CB 0.683 32.387 31.700 0.006 0.000 0.933 171 E N 1.537 121.770 120.200 0.054 0.000 2.227 171 E HA 0.381 4.731 4.350 0.000 0.000 0.282 171 E C -0.956 175.671 176.600 0.044 0.000 1.015 171 E CA -0.426 56.007 56.400 0.056 0.000 0.823 171 E CB 0.509 30.239 29.700 0.049 0.000 1.081 171 E HN 0.288 nan 8.360 nan 0.000 0.396 172 S N 3.710 119.449 115.700 0.065 0.000 2.502 172 S HA 0.304 4.774 4.470 0.000 0.000 0.304 172 S C -1.065 173.604 174.600 0.115 0.000 1.097 172 S CA -0.910 57.335 58.200 0.076 0.000 1.045 172 S CB 1.558 64.822 63.200 0.107 0.000 1.019 172 S HN 0.564 nan 8.310 nan 0.000 0.481 173 D N 1.146 121.610 120.400 0.107 0.000 2.392 173 D HA 0.702 5.342 4.640 0.000 0.000 0.246 173 D C -0.686 175.716 176.300 0.169 0.000 1.013 173 D CA -0.461 53.608 54.000 0.114 0.000 0.993 173 D CB 1.291 42.132 40.800 0.069 0.000 1.219 173 D HN 0.400 nan 8.370 nan 0.000 0.538 174 I N -0.280 120.359 120.570 0.115 0.000 2.994 174 I HA 0.313 4.483 4.170 0.000 0.000 0.306 174 I C -0.488 175.603 176.117 -0.042 0.000 1.195 174 I CA -0.544 60.783 61.300 0.045 0.000 1.001 174 I CB 2.654 40.646 38.000 -0.014 0.000 1.244 174 I HN 0.125 nan 8.210 nan 0.000 0.437 175 T N 3.120 117.541 114.554 -0.221 0.000 2.900 175 T HA 0.684 5.034 4.350 0.000 0.000 0.295 175 T C -1.176 173.241 174.700 -0.472 0.000 1.044 175 T CA -0.520 61.471 62.100 -0.182 0.000 0.995 175 T CB 1.449 70.268 68.868 -0.081 0.000 1.072 175 T HN 0.196 nan 8.240 nan 0.000 0.473 176 F N 1.574 121.539 119.950 0.026 0.000 2.561 176 F HA 0.559 5.086 4.527 0.000 0.000 0.313 176 F C 0.359 176.170 175.800 0.018 0.000 1.126 176 F CA -0.818 57.195 58.000 0.021 0.000 0.918 176 F CB 2.189 41.194 39.000 0.009 0.000 1.199 176 F HN 0.587 nan 8.300 nan 0.000 0.444 177 S N 2.307 118.128 115.700 0.201 0.000 2.532 177 S HA 0.523 4.993 4.470 0.000 0.000 0.301 177 S C -0.994 173.659 174.600 0.089 0.000 1.083 177 S CA -0.990 57.278 58.200 0.113 0.000 1.025 177 S CB 2.142 65.388 63.200 0.077 0.000 1.056 177 S HN 0.545 nan 8.310 nan 0.000 0.494 178 K N 2.539 122.952 120.400 0.022 0.000 2.296 178 K HA 0.184 4.504 4.320 0.000 0.000 0.257 178 K C -0.778 175.746 176.600 -0.126 0.000 1.088 178 K CA -0.218 56.041 56.287 -0.046 0.000 0.980 178 K CB 0.392 32.864 32.500 -0.047 0.000 1.430 178 K HN 0.682 nan 8.250 nan 0.000 0.441 179 Q N 2.193 121.850 119.800 -0.238 0.000 2.256 179 Q HA 0.179 4.519 4.340 0.000 0.000 0.254 179 Q C 0.194 175.791 176.000 -0.672 0.000 0.916 179 Q CA -0.200 55.368 55.803 -0.391 0.000 0.932 179 Q CB 1.565 30.106 28.738 -0.329 0.000 1.207 179 Q HN 0.639 nan 8.270 nan 0.000 0.426 180 T N -1.643 112.683 114.554 -0.380 0.000 2.952 180 T HA 0.848 5.198 4.350 0.000 0.000 0.286 180 T C -0.492 174.099 174.700 -0.181 0.000 1.024 180 T CA -1.005 60.917 62.100 -0.296 0.000 1.029 180 T CB 1.796 70.570 68.868 -0.157 0.000 1.094 180 T HN 0.533 nan 8.240 nan 0.000 0.515 181 A N 2.035 124.800 122.820 -0.091 0.000 2.446 181 A HA 0.567 4.887 4.320 0.000 0.000 0.282 181 A C -0.338 177.250 177.584 0.007 0.000 1.102 181 A CA -0.967 51.088 52.037 0.029 0.000 0.737 181 A CB 0.649 19.742 19.000 0.156 0.000 1.212 181 A HN 0.771 nan 8.150 nan 0.000 0.434 182 N N 0.560 119.270 118.700 0.016 0.000 2.483 182 N HA 0.324 5.064 4.740 0.000 0.000 0.269 182 N C -0.464 175.061 175.510 0.025 0.000 1.209 182 N CA -0.139 52.916 53.050 0.007 0.000 0.969 182 N CB 2.183 40.673 38.487 0.005 0.000 1.173 182 N HN 0.454 nan 8.380 nan 0.000 0.475 183 V N 1.546 121.470 119.914 0.016 0.000 2.539 183 V HA 0.361 4.481 4.120 0.000 0.000 0.292 183 V C -0.433 175.675 176.094 0.024 0.000 1.045 183 V CA -0.203 62.114 62.300 0.028 0.000 0.945 183 V CB 1.033 32.870 31.823 0.024 0.000 0.993 183 V HN 0.532 nan 8.190 nan 0.000 0.464 184 K N 3.149 123.566 120.400 0.028 0.000 2.395 184 K HA 0.625 4.945 4.320 0.000 0.000 0.245 184 K C -0.960 175.651 176.600 0.019 0.000 1.017 184 K CA -0.628 55.671 56.287 0.020 0.000 0.852 184 K CB 2.190 34.701 32.500 0.018 0.000 1.311 184 K HN 0.662 nan 8.250 nan 0.000 0.452 185 T N 1.237 115.799 114.554 0.014 0.000 2.824 185 T HA 0.622 4.972 4.350 0.000 0.000 0.282 185 T C -0.058 174.645 174.700 0.006 0.000 0.993 185 T CA -0.579 61.529 62.100 0.014 0.000 0.967 185 T CB 0.864 69.743 68.868 0.018 0.000 0.960 185 T HN 0.319 nan 8.240 nan 0.000 0.441 186 I N 2.364 122.933 120.570 -0.002 0.000 2.509 186 I HA 0.850 5.020 4.170 0.000 0.000 0.293 186 I C 0.049 176.153 176.117 -0.021 0.000 1.020 186 I CA -0.732 60.552 61.300 -0.027 0.000 1.088 186 I CB 1.738 39.706 38.000 -0.054 0.000 1.267 186 I HN 0.839 nan 8.210 nan 0.000 0.430 187 A N 4.541 127.344 122.820 -0.029 0.000 2.438 187 A HA 0.819 5.139 4.320 0.000 0.000 0.301 187 A C -1.625 176.031 177.584 0.119 0.000 1.101 187 A CA -0.582 51.484 52.037 0.048 0.000 0.621 187 A CB 1.591 20.663 19.000 0.120 0.000 1.350 187 A HN 0.982 nan 8.150 nan 0.000 0.496 188 H N -1.932 117.192 119.070 0.091 0.000 3.043 188 H HA 0.617 5.173 4.556 0.000 0.000 0.317 188 H C -1.456 173.974 175.328 0.169 0.000 1.321 188 H CA -0.954 55.155 56.048 0.101 0.000 1.243 188 H CB 0.719 30.466 29.762 -0.024 0.000 1.924 188 H HN 1.354 nan 8.280 nan 0.000 0.527 189 W N 1.241 122.559 121.300 0.030 0.000 2.820 189 W HA 0.729 5.389 4.660 0.000 0.000 0.350 189 W C -1.966 174.504 176.519 -0.081 0.000 1.116 189 W CA -1.363 55.955 57.345 -0.046 0.000 1.146 189 W CB 0.880 30.338 29.460 -0.003 0.000 1.433 189 W HN 0.423 nan 8.180 nan 0.000 0.561 190 V N 1.664 121.604 119.914 0.044 0.000 2.638 190 V HA 0.254 4.374 4.120 0.000 0.000 0.306 190 V C -0.525 175.644 176.094 0.124 0.000 1.052 190 V CA -0.727 61.510 62.300 -0.105 0.000 0.885 190 V CB 1.522 33.279 31.823 -0.109 0.000 0.999 190 V HN 0.636 nan 8.190 nan 0.000 0.424 191 Q N 2.554 122.396 119.800 0.070 0.000 2.325 191 Q HA 0.784 5.124 4.340 0.000 0.000 0.262 191 Q C -0.557 175.495 176.000 0.087 0.000 0.968 191 Q CA -0.273 55.652 55.803 0.204 0.000 0.877 191 Q CB 1.744 30.690 28.738 0.346 0.000 1.253 191 Q HN 1.004 nan 8.270 nan 0.000 0.448 192 A N 2.482 125.355 122.820 0.088 0.000 2.532 192 A HA 0.636 4.956 4.320 0.000 0.000 0.290 192 A C -1.075 176.543 177.584 0.056 0.000 1.143 192 A CA -0.673 51.397 52.037 0.055 0.000 0.728 192 A CB 1.954 20.981 19.000 0.044 0.000 1.317 192 A HN 0.591 nan 8.150 nan 0.000 0.414 193 S N -0.592 115.132 115.700 0.040 0.000 2.505 193 S HA 0.194 4.664 4.470 0.000 0.000 0.276 193 S C 1.183 175.804 174.600 0.034 0.000 1.274 193 S CA -0.320 57.900 58.200 0.034 0.000 1.053 193 S CB 0.239 63.453 63.200 0.022 0.000 0.919 193 S HN 0.685 nan 8.310 nan 0.000 0.490 194 R N 3.084 123.606 120.500 0.037 0.000 2.200 194 R HA -0.120 4.220 4.340 0.000 0.000 0.234 194 R C 2.043 178.360 176.300 0.028 0.000 1.127 194 R CA 1.754 57.877 56.100 0.038 0.000 0.989 194 R CB -0.072 30.254 30.300 0.044 0.000 0.869 194 R HN 0.781 nan 8.270 nan 0.000 0.459 195 Q N -0.629 119.182 119.800 0.019 0.000 1.990 195 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 195 Q C 2.133 178.141 176.000 0.014 0.000 0.980 195 Q CA 1.762 57.573 55.803 0.013 0.000 0.832 195 Q CB -0.094 28.648 28.738 0.007 0.000 0.897 195 Q HN 0.169 nan 8.270 nan 0.000 0.427 196 V N 1.233 121.156 119.914 0.015 0.000 2.317 196 V HA -0.333 3.787 4.120 0.000 0.000 0.251 196 V C 2.346 178.451 176.094 0.017 0.000 1.065 196 V CA 1.693 64.002 62.300 0.014 0.000 1.049 196 V CB -0.649 31.184 31.823 0.016 0.000 0.651 196 V HN 0.414 nan 8.190 nan 0.000 0.450 197 M N -0.125 119.489 119.600 0.024 0.000 2.065 197 M HA -0.184 4.296 4.480 0.000 0.000 0.259 197 M C 2.000 178.314 176.300 0.023 0.000 1.069 197 M CA 1.767 57.084 55.300 0.028 0.000 1.110 197 M CB -1.489 31.132 32.600 0.035 0.000 1.328 197 M HN 0.385 nan 8.290 nan 0.000 0.405 198 D N 0.393 120.806 120.400 0.021 0.000 2.310 198 D HA -0.118 4.522 4.640 0.000 0.000 0.212 198 D C 1.220 177.528 176.300 0.012 0.000 0.965 198 D CA 0.921 54.932 54.000 0.018 0.000 0.879 198 D CB -0.121 40.689 40.800 0.018 0.000 0.921 198 D HN 0.414 nan 8.370 nan 0.000 0.510 199 D N -0.052 120.354 120.400 0.010 0.000 2.327 199 D HA 0.095 4.735 4.640 0.000 0.000 0.205 199 D C 0.522 176.824 176.300 0.002 0.000 0.989 199 D CA 0.305 54.308 54.000 0.005 0.000 0.873 199 D CB 0.643 41.445 40.800 0.003 0.000 0.955 199 D HN 0.010 nan 8.370 nan 0.000 0.515 200 A N 1.352 124.176 122.820 0.005 0.000 2.646 200 A HA 0.471 4.791 4.320 0.000 0.000 0.312 200 A C -1.963 175.628 177.584 0.010 0.000 1.245 200 A CA -1.157 50.881 52.037 0.001 0.000 0.755 200 A CB 1.374 20.371 19.000 -0.005 0.000 1.132 200 A HN -0.195 nan 8.150 nan 0.000 0.458 201 P HA -0.257 nan 4.420 nan 0.000 0.212 201 P C 2.145 179.460 177.300 0.025 0.000 1.178 201 P CA 1.975 65.085 63.100 0.017 0.000 0.915 201 P CB -0.155 31.552 31.700 0.012 0.000 0.788 202 M N -1.293 118.319 119.600 0.020 0.000 2.337 202 M HA -0.137 4.343 4.480 0.000 0.000 0.261 202 M C 1.859 178.198 176.300 0.065 0.000 1.067 202 M CA 1.902 57.222 55.300 0.034 0.000 1.074 202 M CB -1.721 30.887 32.600 0.014 0.000 1.395 202 M HN -0.096 nan 8.290 nan 0.000 0.431 203 L N 1.843 123.096 121.223 0.049 0.000 1.978 203 L HA -0.272 4.068 4.340 0.000 0.000 0.218 203 L C 2.666 179.617 176.870 0.134 0.000 1.075 203 L CA 2.770 57.661 54.840 0.086 0.000 0.767 203 L CB -1.278 40.812 42.059 0.051 0.000 0.890 203 L HN 0.553 nan 8.230 nan 0.000 0.434 204 Q N -0.344 119.507 119.800 0.085 0.000 1.998 204 Q HA -0.258 4.082 4.340 0.000 0.000 0.209 204 Q C 2.187 178.235 176.000 0.079 0.000 1.002 204 Q CA 3.019 58.866 55.803 0.072 0.000 0.858 204 Q CB -0.783 27.985 28.738 0.051 0.000 0.932 204 Q HN 0.614 nan 8.270 nan 0.000 0.416 205 S N -0.764 114.984 115.700 0.080 0.000 2.420 205 S HA -0.184 4.286 4.470 0.000 0.000 0.237 205 S C 1.474 176.134 174.600 0.100 0.000 1.023 205 S CA 1.242 59.487 58.200 0.074 0.000 0.991 205 S CB -0.592 62.649 63.200 0.068 0.000 0.792 205 S HN 0.545 nan 8.310 nan 0.000 0.488 206 Y N 1.996 122.302 120.300 0.010 0.000 2.130 206 Y HA 0.000 4.550 4.550 0.000 0.000 0.287 206 Y C 1.897 177.806 175.900 0.016 0.000 1.124 206 Y CA 0.966 59.072 58.100 0.011 0.000 1.118 206 Y CB -0.520 37.945 38.460 0.007 0.000 0.994 206 Y HN 0.138 nan 8.280 nan 0.000 0.497 207 I N 0.705 121.291 120.570 0.026 0.000 2.151 207 I HA -0.430 3.740 4.170 0.000 0.000 0.243 207 I C 2.028 178.083 176.117 -0.104 0.000 1.080 207 I CA 1.660 62.921 61.300 -0.066 0.000 1.339 207 I CB -0.650 37.367 38.000 0.029 0.000 1.039 207 I HN 0.362 nan 8.210 nan 0.000 0.409 208 N N 0.997 119.670 118.700 -0.045 0.000 2.043 208 N HA -0.216 4.524 4.740 0.000 0.000 0.193 208 N C 1.594 177.071 175.510 -0.054 0.000 1.037 208 N CA 1.421 54.452 53.050 -0.031 0.000 0.851 208 N CB -0.779 37.708 38.487 -0.001 0.000 1.027 208 N HN 0.387 nan 8.380 nan 0.000 0.422 209 N N 0.639 119.289 118.700 -0.083 0.000 2.573 209 N HA -0.070 4.670 4.740 0.000 0.000 0.187 209 N C 1.419 176.842 175.510 -0.145 0.000 1.107 209 N CA 0.386 53.381 53.050 -0.092 0.000 0.918 209 N CB 0.185 38.625 38.487 -0.078 0.000 0.966 209 N HN 0.125 nan 8.380 nan 0.000 0.448 210 R N -0.081 120.276 120.500 -0.238 0.000 2.195 210 R HA 0.239 4.579 4.340 0.000 0.000 0.197 210 R C 1.791 178.056 176.300 -0.058 0.000 0.990 210 R CA 0.087 56.056 56.100 -0.219 0.000 1.048 210 R CB -0.366 29.638 30.300 -0.493 0.000 0.997 210 R HN 0.054 nan 8.270 nan 0.000 0.502 211 L N 0.141 121.323 121.223 -0.068 0.000 2.109 211 L HA -0.050 4.290 4.340 0.000 0.000 0.207 211 L C 1.778 178.696 176.870 0.080 0.000 1.086 211 L CA 1.351 56.177 54.840 -0.023 0.000 0.760 211 L CB -0.689 41.326 42.059 -0.074 0.000 0.910 211 L HN 0.234 nan 8.230 nan 0.000 0.437 212 M N -1.115 118.519 119.600 0.057 0.000 2.065 212 M HA -0.280 4.200 4.480 0.000 0.000 0.259 212 M C 2.365 178.724 176.300 0.098 0.000 1.071 212 M CA 1.731 57.075 55.300 0.073 0.000 1.109 212 M CB -1.629 31.003 32.600 0.055 0.000 1.313 212 M HN 0.189 nan 8.290 nan 0.000 0.408 213 Y N 1.212 121.503 120.300 -0.015 0.000 2.165 213 Y HA -0.116 4.434 4.550 0.000 0.000 0.286 213 Y C 2.288 178.191 175.900 0.004 0.000 1.155 213 Y CA 1.725 59.816 58.100 -0.016 0.000 1.164 213 Y CB -1.076 37.363 38.460 -0.036 0.000 0.978 213 Y HN 0.240 nan 8.280 nan 0.000 0.513 214 G N 0.659 109.362 108.800 -0.162 0.000 2.440 214 G HA2 -0.292 3.668 3.960 0.000 0.000 0.218 214 G HA3 -0.292 3.668 3.960 0.000 0.000 0.218 214 G C 1.769 176.583 174.900 -0.144 0.000 1.154 214 G CA 1.092 46.080 45.100 -0.187 0.000 0.767 214 G HN 0.542 nan 8.290 nan 0.000 0.552 215 L N 0.487 121.687 121.223 -0.039 0.000 2.007 215 L HA 0.226 4.566 4.340 0.000 0.000 0.205 215 L C 3.102 179.898 176.870 -0.124 0.000 1.073 215 L CA 1.724 56.484 54.840 -0.134 0.000 0.744 215 L CB -0.391 41.660 42.059 -0.012 0.000 0.898 215 L HN 0.218 nan 8.230 nan 0.000 0.435 216 A N -0.072 122.709 122.820 -0.064 0.000 2.084 216 A HA -0.248 4.072 4.320 0.000 0.000 0.221 216 A C 2.271 179.809 177.584 -0.075 0.000 1.161 216 A CA 2.029 54.042 52.037 -0.040 0.000 0.653 216 A CB -1.004 18.012 19.000 0.026 0.000 0.802 216 A HN 0.632 nan 8.150 nan 0.000 0.457 217 L N -1.288 119.834 121.223 -0.169 0.000 2.027 217 L HA -0.109 4.231 4.340 0.000 0.000 0.206 217 L C 2.398 179.188 176.870 -0.133 0.000 1.074 217 L CA 1.610 56.335 54.840 -0.192 0.000 0.745 217 L CB -0.214 41.623 42.059 -0.370 0.000 0.898 217 L HN 0.141 nan 8.230 nan 0.000 0.433 218 K N 0.150 120.461 120.400 -0.149 0.000 2.211 218 K HA -0.211 4.109 4.320 0.000 0.000 0.203 218 K C 1.863 178.410 176.600 -0.089 0.000 1.050 218 K CA 1.211 57.426 56.287 -0.120 0.000 0.945 218 K CB -0.049 32.359 32.500 -0.152 0.000 0.732 218 K HN 0.505 nan 8.250 nan 0.000 0.451 219 E N 0.902 121.052 120.200 -0.083 0.000 2.038 219 E HA -0.246 4.104 4.350 0.000 0.000 0.195 219 E C 1.796 178.366 176.600 -0.050 0.000 1.000 219 E CA 1.548 57.914 56.400 -0.057 0.000 0.803 219 E CB 0.011 29.684 29.700 -0.046 0.000 0.750 219 E HN 0.331 nan 8.360 nan 0.000 0.448 220 E N -0.702 119.469 120.200 -0.049 0.000 2.072 220 E HA -0.121 4.229 4.350 0.000 0.000 0.191 220 E C 2.001 178.575 176.600 -0.044 0.000 0.985 220 E CA 1.158 57.532 56.400 -0.042 0.000 0.801 220 E CB -0.366 29.316 29.700 -0.029 0.000 0.750 220 E HN 0.395 nan 8.360 nan 0.000 0.452 221 G N 0.236 109.007 108.800 -0.049 0.000 2.462 221 G HA2 -0.262 3.698 3.960 0.000 0.000 0.220 221 G HA3 -0.262 3.698 3.960 0.000 0.000 0.220 221 G C 1.556 176.433 174.900 -0.039 0.000 1.121 221 G CA 0.459 45.532 45.100 -0.044 0.000 0.758 221 G HN 0.167 nan 8.290 nan 0.000 0.559 222 Q N -0.166 119.610 119.800 -0.040 0.000 2.061 222 Q HA 0.172 4.512 4.340 0.000 0.000 0.195 222 Q C 2.867 178.852 176.000 -0.023 0.000 0.967 222 Q CA 0.346 56.131 55.803 -0.030 0.000 0.829 222 Q CB -0.458 28.263 28.738 -0.028 0.000 0.900 222 Q HN 0.480 nan 8.270 nan 0.000 0.450 223 L N 0.690 121.894 121.223 -0.031 0.000 2.137 223 L HA -0.246 4.094 4.340 0.000 0.000 0.213 223 L C 2.420 179.265 176.870 -0.042 0.000 1.085 223 L CA 1.105 55.923 54.840 -0.036 0.000 0.760 223 L CB -0.470 41.551 42.059 -0.064 0.000 0.893 223 L HN 0.184 nan 8.230 nan 0.000 0.434 224 L N -0.726 120.468 121.223 -0.049 0.000 2.115 224 L HA 0.038 4.378 4.340 0.000 0.000 0.200 224 L C 1.345 178.192 176.870 -0.039 0.000 1.094 224 L CA 1.017 55.824 54.840 -0.055 0.000 0.769 224 L CB -0.023 42.006 42.059 -0.049 0.000 0.931 224 L HN 0.165 nan 8.230 nan 0.000 0.455 225 N N 1.220 119.902 118.700 -0.030 0.000 2.597 225 N HA 0.132 4.872 4.740 0.000 0.000 0.269 225 N C -0.161 175.335 175.510 -0.023 0.000 1.204 225 N CA 0.310 53.344 53.050 -0.026 0.000 0.947 225 N CB 0.002 38.476 38.487 -0.020 0.000 1.258 225 N HN 0.370 nan 8.380 nan 0.000 0.508 226 G N 0.190 108.979 108.800 -0.019 0.000 2.335 226 G HA2 -0.082 3.878 3.960 0.000 0.000 0.268 226 G HA3 -0.082 3.878 3.960 0.000 0.000 0.268 226 G C 0.933 175.824 174.900 -0.015 0.000 1.228 226 G CA -0.313 44.781 45.100 -0.011 0.000 0.968 226 G HN 0.158 nan 8.290 nan 0.000 0.459 227 D N 2.761 123.153 120.400 -0.013 0.000 2.182 227 D HA -0.119 4.521 4.640 0.000 0.000 0.201 227 D C 2.285 178.576 176.300 -0.014 0.000 0.986 227 D CA 1.738 55.729 54.000 -0.014 0.000 0.847 227 D CB -0.160 40.633 40.800 -0.011 0.000 0.942 227 D HN 0.792 nan 8.370 nan 0.000 0.467 228 G N 0.219 109.015 108.800 -0.007 0.000 2.175 228 G HA2 -0.359 3.601 3.960 0.000 0.000 0.265 228 G HA3 -0.359 3.601 3.960 0.000 0.000 0.265 228 G C 0.834 175.732 174.900 -0.003 0.000 0.979 228 G CA 1.537 46.635 45.100 -0.003 0.000 0.663 228 G HN 0.544 nan 8.290 nan 0.000 0.533 229 T N -0.840 113.712 114.554 -0.004 0.000 4.593 229 T HA 0.416 4.766 4.350 0.000 0.000 0.208 229 T C 2.422 177.122 174.700 -0.001 0.000 0.748 229 T CA 1.888 63.986 62.100 -0.004 0.000 2.311 229 T CB -0.687 68.178 68.868 -0.005 0.000 1.788 229 T HN 0.926 nan 8.240 nan 0.000 0.291 230 G N 0.367 109.167 108.800 -0.000 0.000 2.666 230 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 230 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 230 G C 1.206 176.108 174.900 0.003 0.000 1.294 230 G CA 1.292 46.393 45.100 0.001 0.000 0.811 230 G HN 0.732 nan 8.290 nan 0.000 0.594 231 D N 0.250 120.652 120.400 0.003 0.000 2.388 231 D HA 0.035 4.675 4.640 0.000 0.000 0.208 231 D C 0.286 176.589 176.300 0.006 0.000 1.035 231 D CA -0.242 53.761 54.000 0.005 0.000 0.875 231 D CB 0.088 40.891 40.800 0.005 0.000 0.984 231 D HN 0.136 nan 8.370 nan 0.000 0.508 232 N N 1.901 120.603 118.700 0.003 0.000 2.412 232 N HA 0.027 4.767 4.740 0.000 0.000 0.254 232 N C 0.503 176.019 175.510 0.010 0.000 1.232 232 N CA 0.278 53.329 53.050 0.002 0.000 0.880 232 N CB 1.414 39.900 38.487 -0.003 0.000 1.076 232 N HN 0.127 nan 8.380 nan 0.000 0.458 233 L N 0.934 122.166 121.223 0.016 0.000 2.467 233 L HA 0.044 4.384 4.340 0.000 0.000 0.270 233 L C 1.369 178.263 176.870 0.039 0.000 1.205 233 L CA 0.029 54.891 54.840 0.036 0.000 0.828 233 L CB 0.290 42.373 42.059 0.041 0.000 1.101 233 L HN 0.467 nan 8.230 nan 0.000 0.479 234 E N 1.565 121.805 120.200 0.067 0.000 1.775 234 E HA 0.105 4.455 4.350 0.000 0.000 0.266 234 E C 0.264 176.896 176.600 0.053 0.000 1.191 234 E CA -0.476 55.943 56.400 0.032 0.000 1.048 234 E CB 0.251 29.968 29.700 0.027 0.000 1.081 234 E HN 0.692 nan 8.360 nan 0.000 0.434 235 G N 2.758 111.569 108.800 0.018 0.000 2.562 235 G HA2 -0.111 3.849 3.960 0.000 0.000 0.233 235 G HA3 -0.111 3.849 3.960 0.000 0.000 0.233 235 G C 1.023 175.911 174.900 -0.020 0.000 1.266 235 G CA -0.472 44.641 45.100 0.020 0.000 0.852 235 G HN 0.635 nan 8.290 nan 0.000 0.581 236 L N 1.116 122.354 121.223 0.025 0.000 2.051 236 L HA -0.208 4.132 4.340 0.000 0.000 0.214 236 L C 2.727 179.551 176.870 -0.077 0.000 1.076 236 L CA 1.327 56.170 54.840 0.004 0.000 0.758 236 L CB -0.256 41.749 42.059 -0.090 0.000 0.890 236 L HN 0.545 nan 8.230 nan 0.000 0.433 237 N N -0.100 118.556 118.700 -0.074 0.000 2.142 237 N HA -0.192 4.548 4.740 0.000 0.000 0.186 237 N C 1.856 177.316 175.510 -0.083 0.000 1.023 237 N CA 1.057 54.062 53.050 -0.076 0.000 0.852 237 N CB -0.137 38.311 38.487 -0.066 0.000 0.998 237 N HN 0.159 nan 8.380 nan 0.000 0.424 238 K N 1.321 121.668 120.400 -0.088 0.000 2.097 238 K HA -0.005 4.315 4.320 0.000 0.000 0.206 238 K C 1.810 178.341 176.600 -0.115 0.000 1.049 238 K CA 0.762 56.997 56.287 -0.088 0.000 0.933 238 K CB -0.285 32.168 32.500 -0.077 0.000 0.717 238 K HN -0.060 nan 8.250 nan 0.000 0.442 239 V N 1.004 120.806 119.914 -0.186 0.000 2.273 239 V HA 0.070 4.190 4.120 0.000 0.000 0.242 239 V C 1.003 177.026 176.094 -0.117 0.000 1.035 239 V CA 0.762 62.930 62.300 -0.221 0.000 1.013 239 V CB -1.051 30.467 31.823 -0.509 0.000 0.652 239 V HN 0.431 nan 8.190 nan 0.000 0.452 240 A N 1.134 123.899 122.820 -0.092 0.000 2.616 240 A HA -0.014 4.306 4.320 0.000 0.000 0.242 240 A C 0.708 178.280 177.584 -0.020 0.000 0.987 240 A CA 0.785 52.803 52.037 -0.030 0.000 0.800 240 A CB -0.590 18.396 19.000 -0.022 0.000 0.883 240 A HN 0.496 nan 8.150 nan 0.000 0.496 241 T N 2.754 117.312 114.554 0.007 0.000 2.916 241 T HA 0.434 4.784 4.350 0.000 0.000 0.303 241 T C 0.917 175.625 174.700 0.015 0.000 1.025 241 T CA 0.423 62.528 62.100 0.008 0.000 1.142 241 T CB 0.696 69.574 68.868 0.017 0.000 0.947 241 T HN 1.279 nan 8.240 nan 0.000 0.544 242 A N 3.061 125.885 122.820 0.006 0.000 2.466 242 A HA 0.274 4.594 4.320 0.000 0.000 0.238 242 A C -0.095 177.527 177.584 0.063 0.000 1.074 242 A CA -0.356 51.693 52.037 0.020 0.000 0.774 242 A CB -0.215 18.789 19.000 0.007 0.000 1.015 242 A HN 0.828 nan 8.150 nan 0.000 0.498 243 Y N 0.828 121.107 120.300 -0.034 0.000 2.411 243 Y HA 0.284 4.834 4.550 0.000 0.000 0.333 243 Y C 0.382 176.290 175.900 0.014 0.000 1.186 243 Y CA -0.009 58.099 58.100 0.013 0.000 1.381 243 Y CB 0.577 39.064 38.460 0.046 0.000 1.273 243 Y HN 0.757 nan 8.280 nan 0.000 0.546 244 D N 3.227 123.186 120.400 -0.734 0.000 2.336 244 D HA 0.110 4.750 4.640 0.000 0.000 0.249 244 D C 0.539 176.470 176.300 -0.615 0.000 1.213 244 D CA 0.140 53.817 54.000 -0.537 0.000 0.870 244 D CB 0.956 41.520 40.800 -0.393 0.000 1.076 244 D HN 0.710 nan 8.370 nan 0.000 0.483 245 T N 1.452 115.878 114.554 -0.214 0.000 3.051 245 T HA -0.089 4.261 4.350 0.000 0.000 0.269 245 T C 1.634 176.285 174.700 -0.081 0.000 1.127 245 T CA 0.670 62.742 62.100 -0.048 0.000 1.107 245 T CB 0.040 68.919 68.868 0.018 0.000 0.898 245 T HN 0.283 nan 8.240 nan 0.000 0.517 246 S N 0.996 116.611 115.700 -0.141 0.000 2.562 246 S HA 0.240 4.710 4.470 0.000 0.000 0.221 246 S C 1.301 175.810 174.600 -0.152 0.000 0.975 246 S CA 0.191 58.324 58.200 -0.112 0.000 0.918 246 S CB -0.142 63.004 63.200 -0.091 0.000 0.772 246 S HN 0.446 nan 8.310 nan 0.000 0.531 247 L N 2.039 123.116 121.223 -0.244 0.000 2.737 247 L HA 0.224 4.564 4.340 0.000 0.000 0.236 247 L C -0.304 176.264 176.870 -0.503 0.000 1.219 247 L CA -0.090 54.544 54.840 -0.344 0.000 1.021 247 L CB -0.301 41.547 42.059 -0.351 0.000 1.291 247 L HN 0.140 nan 8.230 nan 0.000 0.470 248 N N 1.357 119.921 118.700 -0.228 0.000 2.469 248 N HA 0.450 5.190 4.740 0.000 0.000 0.253 248 N C -0.111 175.369 175.510 -0.051 0.000 0.970 248 N CA -0.055 52.925 53.050 -0.116 0.000 0.940 248 N CB 2.138 40.642 38.487 0.028 0.000 1.128 248 N HN 0.052 nan 8.380 nan 0.000 0.503 249 A N 1.573 124.397 122.820 0.006 0.000 2.257 249 A HA 0.529 4.849 4.320 0.000 0.000 0.289 249 A C 0.389 178.005 177.584 0.054 0.000 1.095 249 A CA -0.335 51.726 52.037 0.039 0.000 0.836 249 A CB 0.210 19.257 19.000 0.080 0.000 1.111 249 A HN 0.487 nan 8.150 nan 0.000 0.497 250 T N 0.692 115.270 114.554 0.040 0.000 2.901 250 T HA 0.448 4.798 4.350 0.000 0.000 0.301 250 T C 1.108 175.836 174.700 0.046 0.000 1.012 250 T CA 1.143 63.266 62.100 0.038 0.000 1.135 250 T CB 0.478 69.361 68.868 0.025 0.000 0.936 250 T HN 2.025 nan 8.240 nan 0.000 0.539 251 G N 3.047 111.875 108.800 0.047 0.000 2.314 251 G HA2 -0.182 3.778 3.960 0.000 0.000 0.292 251 G HA3 -0.182 3.778 3.960 0.000 0.000 0.292 251 G C -0.487 174.449 174.900 0.060 0.000 1.059 251 G CA -0.479 44.649 45.100 0.046 0.000 0.982 251 G HN 0.727 nan 8.290 nan 0.000 0.505 252 D N 0.269 120.718 120.400 0.081 0.000 2.163 252 D HA 0.606 5.246 4.640 0.000 0.000 0.248 252 D C 1.191 177.552 176.300 0.102 0.000 1.035 252 D CA 0.519 54.581 54.000 0.104 0.000 0.872 252 D CB 1.325 42.220 40.800 0.158 0.000 1.183 252 D HN 0.391 nan 8.370 nan 0.000 0.445 253 T N -1.168 113.445 114.554 0.099 0.000 2.824 253 T HA 0.313 4.663 4.350 0.000 0.000 0.277 253 T C 1.311 176.091 174.700 0.134 0.000 0.975 253 T CA -0.650 61.510 62.100 0.100 0.000 0.966 253 T CB 1.124 70.042 68.868 0.084 0.000 1.054 253 T HN 0.234 nan 8.240 nan 0.000 0.533 254 R N 0.099 120.690 120.500 0.152 0.000 2.152 254 R HA -0.034 4.306 4.340 0.000 0.000 0.232 254 R C 2.670 179.087 176.300 0.196 0.000 1.117 254 R CA 1.138 57.381 56.100 0.237 0.000 0.981 254 R CB -0.848 29.586 30.300 0.222 0.000 0.870 254 R HN 0.802 nan 8.270 nan 0.000 0.451 255 A N 1.380 124.307 122.820 0.179 0.000 1.972 255 A HA -0.187 4.133 4.320 0.000 0.000 0.219 255 A C 1.581 179.293 177.584 0.215 0.000 1.169 255 A CA 1.541 53.725 52.037 0.246 0.000 0.635 255 A CB -0.241 18.910 19.000 0.252 0.000 0.810 255 A HN 0.211 nan 8.150 nan 0.000 0.446 256 D N 0.076 120.543 120.400 0.111 0.000 2.097 256 D HA -0.112 4.528 4.640 0.000 0.000 0.197 256 D C 1.959 178.154 176.300 -0.176 0.000 0.984 256 D CA 1.399 55.365 54.000 -0.057 0.000 0.826 256 D CB -0.257 40.559 40.800 0.026 0.000 0.973 256 D HN 0.518 nan 8.370 nan 0.000 0.460 257 I N 1.431 122.040 120.570 0.065 0.000 2.118 257 I HA -0.262 3.908 4.170 0.000 0.000 0.241 257 I C 2.727 178.782 176.117 -0.104 0.000 1.070 257 I CA 0.806 62.152 61.300 0.078 0.000 1.327 257 I CB -0.277 37.612 38.000 -0.185 0.000 1.034 257 I HN -0.011 nan 8.210 nan 0.000 0.405 258 I N 0.862 121.334 120.570 -0.163 0.000 2.248 258 I HA -0.360 3.810 4.170 0.000 0.000 0.248 258 I C 2.656 178.698 176.117 -0.125 0.000 1.107 258 I CA 1.777 62.997 61.300 -0.133 0.000 1.373 258 I CB -0.067 37.972 38.000 0.066 0.000 1.055 258 I HN 0.237 nan 8.210 nan 0.000 0.418 259 A N -0.040 122.604 122.820 -0.294 0.000 1.898 259 A HA -0.246 4.074 4.320 0.000 0.000 0.216 259 A C 2.114 179.513 177.584 -0.308 0.000 1.181 259 A CA 1.561 53.208 52.037 -0.651 0.000 0.620 259 A CB -0.976 17.351 19.000 -1.121 0.000 0.819 259 A HN 0.562 nan 8.150 nan 0.000 0.442 260 H N -0.040 118.986 119.070 -0.073 0.000 2.352 260 H HA -0.114 4.442 4.556 0.000 0.000 0.299 260 H C 2.569 178.033 175.328 0.227 0.000 1.097 260 H CA 1.497 57.608 56.048 0.104 0.000 1.311 260 H CB -0.708 29.189 29.762 0.224 0.000 1.377 260 H HN 0.518 nan 8.280 nan 0.000 0.504 261 A N 1.263 124.294 122.820 0.352 0.000 1.883 261 A HA -0.147 4.173 4.320 0.000 0.000 0.217 261 A C 2.723 180.422 177.584 0.192 0.000 1.186 261 A CA 1.522 53.764 52.037 0.341 0.000 0.624 261 A CB -0.914 18.252 19.000 0.276 0.000 0.822 261 A HN 0.330 nan 8.150 nan 0.000 0.444 262 I N -1.711 118.915 120.570 0.093 0.000 2.194 262 I HA -0.323 3.847 4.170 0.000 0.000 0.246 262 I C 2.508 178.671 176.117 0.077 0.000 1.093 262 I CA 2.084 63.411 61.300 0.046 0.000 1.355 262 I CB -0.525 37.448 38.000 -0.046 0.000 1.046 262 I HN 0.589 nan 8.210 nan 0.000 0.413 263 Y N 1.665 121.964 120.300 -0.001 0.000 2.181 263 Y HA -0.311 4.239 4.550 0.000 0.000 0.288 263 Y C 2.650 178.572 175.900 0.036 0.000 1.146 263 Y CA 1.892 59.997 58.100 0.009 0.000 1.164 263 Y CB -0.622 37.844 38.460 0.011 0.000 0.982 263 Y HN 0.153 nan 8.280 nan 0.000 0.515 264 Q N -0.384 119.321 119.800 -0.158 0.000 2.197 264 Q HA -0.168 4.172 4.340 0.000 0.000 0.207 264 Q C 2.047 177.947 176.000 -0.166 0.000 0.984 264 Q CA 2.148 57.815 55.803 -0.227 0.000 0.869 264 Q CB -0.163 28.576 28.738 0.001 0.000 0.906 264 Q HN 0.471 nan 8.270 nan 0.000 0.426 265 V N -0.208 119.667 119.914 -0.064 0.000 2.427 265 V HA -0.211 3.909 4.120 0.000 0.000 0.248 265 V C 2.021 178.103 176.094 -0.020 0.000 1.051 265 V CA 2.060 64.359 62.300 -0.000 0.000 1.048 265 V CB -0.708 31.137 31.823 0.036 0.000 0.666 265 V HN 0.417 nan 8.190 nan 0.000 0.456 266 T N -0.352 114.145 114.554 -0.095 0.000 3.025 266 T HA -0.116 4.234 4.350 0.000 0.000 0.270 266 T C 1.342 175.953 174.700 -0.150 0.000 1.126 266 T CA 0.739 62.786 62.100 -0.089 0.000 1.105 266 T CB -0.266 68.575 68.868 -0.044 0.000 0.884 266 T HN 0.518 nan 8.240 nan 0.000 0.522 267 E N 1.423 121.481 120.200 -0.236 0.000 2.416 267 E HA 0.044 4.394 4.350 0.000 0.000 0.189 267 E C 1.468 178.034 176.600 -0.057 0.000 1.091 267 E CA 0.231 56.516 56.400 -0.192 0.000 0.889 267 E CB 0.051 29.595 29.700 -0.261 0.000 1.015 267 E HN 0.642 nan 8.360 nan 0.000 0.479 268 S N -1.148 114.555 115.700 0.006 0.000 2.817 268 S HA 0.131 4.601 4.470 0.000 0.000 0.262 268 S C 0.348 174.950 174.600 0.003 0.000 1.051 268 S CA -0.345 57.926 58.200 0.119 0.000 1.185 268 S CB 0.598 63.976 63.200 0.295 0.000 1.152 268 S HN 0.018 nan 8.310 nan 0.000 0.653 269 E N -0.265 119.874 120.200 -0.102 0.000 3.070 269 E HA -0.121 4.229 4.350 0.000 0.000 0.285 269 E C -0.899 175.437 176.600 -0.440 0.000 0.972 269 E CA 0.823 57.066 56.400 -0.263 0.000 0.915 269 E CB -2.286 27.216 29.700 -0.330 0.000 1.466 269 E HN 0.748 nan 8.360 nan 0.000 0.432 270 F N -0.716 119.229 119.950 -0.007 0.000 2.556 270 F HA 0.586 5.113 4.527 0.000 0.000 0.327 270 F C 0.834 176.627 175.800 -0.013 0.000 1.059 270 F CA -0.901 57.097 58.000 -0.003 0.000 0.953 270 F CB 1.891 40.893 39.000 0.005 0.000 1.227 270 F HN -0.307 nan 8.300 nan 0.000 0.478 271 S N 1.004 116.825 115.700 0.202 0.000 2.508 271 S HA 0.638 5.108 4.470 0.000 0.000 0.284 271 S C -0.297 174.330 174.600 0.044 0.000 1.192 271 S CA -0.816 57.440 58.200 0.092 0.000 1.070 271 S CB 1.402 64.642 63.200 0.066 0.000 1.004 271 S HN 0.718 nan 8.310 nan 0.000 0.493 272 A N 2.028 124.845 122.820 -0.004 0.000 2.454 272 A HA 0.326 4.646 4.320 0.000 0.000 0.260 272 A C 1.343 178.840 177.584 -0.145 0.000 1.106 272 A CA -0.322 51.656 52.037 -0.098 0.000 0.780 272 A CB 0.181 19.136 19.000 -0.074 0.000 1.044 272 A HN 0.788 nan 8.150 nan 0.000 0.498 273 S N 1.944 117.474 115.700 -0.283 0.000 2.395 273 S HA 0.314 4.784 4.470 0.000 0.000 0.225 273 S C 0.956 175.415 174.600 -0.235 0.000 1.027 273 S CA 1.423 59.479 58.200 -0.240 0.000 0.965 273 S CB -0.154 62.893 63.200 -0.256 0.000 0.812 273 S HN 1.579 nan 8.310 nan 0.000 0.482 274 G N -0.457 108.111 108.800 -0.387 0.000 2.548 274 G HA2 0.552 4.512 3.960 0.000 0.000 0.301 274 G HA3 0.552 4.512 3.960 0.000 0.000 0.301 274 G C -1.946 172.873 174.900 -0.135 0.000 1.349 274 G CA -0.814 44.170 45.100 -0.193 0.000 0.792 274 G HN 0.250 nan 8.290 nan 0.000 0.481 275 I N 0.099 120.684 120.570 0.025 0.000 2.533 275 I HA 0.549 4.719 4.170 0.000 0.000 0.290 275 I C -0.672 175.537 176.117 0.154 0.000 1.056 275 I CA -1.067 60.306 61.300 0.121 0.000 1.057 275 I CB 2.342 40.421 38.000 0.132 0.000 1.240 275 I HN 0.219 nan 8.210 nan 0.000 0.423 276 V N 6.832 126.889 119.914 0.239 0.000 2.604 276 V HA 0.707 4.827 4.120 0.000 0.000 0.305 276 V C -0.641 175.584 176.094 0.218 0.000 1.043 276 V CA -0.553 61.863 62.300 0.193 0.000 0.888 276 V CB 1.859 33.802 31.823 0.200 0.000 0.995 276 V HN 0.581 nan 8.190 nan 0.000 0.429 277 L N 1.147 122.468 121.223 0.164 0.000 2.947 277 L HA 0.550 4.890 4.340 0.000 0.000 0.267 277 L C -0.629 176.328 176.870 0.146 0.000 1.004 277 L CA -0.857 54.111 54.840 0.214 0.000 0.937 277 L CB 1.263 43.507 42.059 0.309 0.000 1.496 277 L HN 0.448 nan 8.230 nan 0.000 0.409 278 N N 1.200 119.993 118.700 0.155 0.000 2.447 278 N HA 0.171 4.911 4.740 0.000 0.000 0.263 278 N C -1.833 173.755 175.510 0.130 0.000 1.226 278 N CA -0.956 52.161 53.050 0.112 0.000 0.906 278 N CB 1.461 40.007 38.487 0.099 0.000 1.060 278 N HN 0.487 nan 8.380 nan 0.000 0.468 279 P HA -0.215 nan 4.420 nan 0.000 0.217 279 P C 1.307 178.736 177.300 0.216 0.000 1.158 279 P CA 1.578 64.774 63.100 0.160 0.000 0.887 279 P CB 0.118 31.872 31.700 0.089 0.000 0.792 280 R N -0.176 120.395 120.500 0.119 0.000 2.083 280 R HA -0.175 4.165 4.340 0.000 0.000 0.237 280 R C 1.806 178.168 176.300 0.104 0.000 1.137 280 R CA 2.060 58.216 56.100 0.093 0.000 0.951 280 R CB -0.777 29.547 30.300 0.039 0.000 0.851 280 R HN 0.138 nan 8.270 nan 0.000 0.434 281 D N 0.018 120.455 120.400 0.061 0.000 2.084 281 D HA -0.260 4.380 4.640 0.000 0.000 0.194 281 D C 1.659 177.955 176.300 -0.006 0.000 0.990 281 D CA 1.332 55.300 54.000 -0.054 0.000 0.826 281 D CB -0.662 40.065 40.800 -0.122 0.000 0.971 281 D HN 0.493 nan 8.370 nan 0.000 0.453 282 W N 2.047 123.310 121.300 -0.060 0.000 2.342 282 W HA -0.259 4.401 4.660 0.000 0.000 0.297 282 W C 2.053 178.522 176.519 -0.084 0.000 1.213 282 W CA 1.489 58.794 57.345 -0.067 0.000 1.251 282 W CB -0.643 28.799 29.460 -0.030 0.000 1.136 282 W HN 0.134 nan 8.180 nan 0.000 0.526 283 H N 1.436 120.409 119.070 -0.161 0.000 2.267 283 H HA -0.202 4.354 4.556 0.000 0.000 0.297 283 H C 2.073 177.203 175.328 -0.331 0.000 1.080 283 H CA 2.918 58.801 56.048 -0.274 0.000 1.278 283 H CB -0.746 28.977 29.762 -0.065 0.000 1.365 283 H HN 0.005 nan 8.280 nan 0.000 0.489 284 N N 0.253 118.797 118.700 -0.260 0.000 2.205 284 N HA -0.137 4.603 4.740 0.000 0.000 0.186 284 N C 2.138 177.462 175.510 -0.311 0.000 1.015 284 N CA 1.511 54.398 53.050 -0.272 0.000 0.862 284 N CB -0.115 38.289 38.487 -0.138 0.000 0.986 284 N HN 0.489 nan 8.380 nan 0.000 0.429 285 I N 1.127 121.475 120.570 -0.370 0.000 2.252 285 I HA -0.174 3.996 4.170 0.000 0.000 0.245 285 I C 2.356 178.141 176.117 -0.553 0.000 1.102 285 I CA 0.810 61.895 61.300 -0.358 0.000 1.385 285 I CB -0.338 37.469 38.000 -0.322 0.000 1.064 285 I HN 0.032 nan 8.210 nan 0.000 0.414 286 A N 0.782 123.007 122.820 -0.992 0.000 2.019 286 A HA -0.070 4.250 4.320 0.000 0.000 0.219 286 A C 1.895 179.168 177.584 -0.518 0.000 1.164 286 A CA 1.127 52.471 52.037 -1.154 0.000 0.644 286 A CB -0.679 17.575 19.000 -1.244 0.000 0.805 286 A HN 0.445 nan 8.150 nan 0.000 0.449 287 L N 0.435 121.418 121.223 -0.401 0.000 2.928 287 L HA 0.276 4.616 4.340 0.000 0.000 0.236 287 L C -0.454 176.456 176.870 0.067 0.000 1.290 287 L CA -0.402 54.353 54.840 -0.142 0.000 1.099 287 L CB -0.340 41.574 42.059 -0.241 0.000 1.437 287 L HN 0.249 nan 8.230 nan 0.000 0.493 288 L N 0.999 122.275 121.223 0.087 0.000 2.371 288 L HA 0.297 4.637 4.340 0.000 0.000 0.272 288 L C 0.035 176.951 176.870 0.077 0.000 1.124 288 L CA -0.061 54.827 54.840 0.080 0.000 0.816 288 L CB 1.010 43.124 42.059 0.092 0.000 1.129 288 L HN 0.237 nan 8.230 nan 0.000 0.448 289 K N 1.064 121.444 120.400 -0.033 0.000 2.318 289 K HA 0.391 4.711 4.320 0.000 0.000 0.249 289 K C -1.080 175.464 176.600 -0.093 0.000 0.942 289 K CA -0.992 55.213 56.287 -0.136 0.000 0.808 289 K CB 1.728 34.078 32.500 -0.250 0.000 1.189 289 K HN 0.513 nan 8.250 nan 0.000 0.428 290 D N -0.115 120.222 120.400 -0.104 0.000 2.447 290 D HA 0.044 4.684 4.640 0.000 0.000 0.265 290 D C 0.504 176.761 176.300 -0.072 0.000 1.250 290 D CA -0.507 53.449 54.000 -0.074 0.000 1.046 290 D CB 0.402 41.159 40.800 -0.072 0.000 1.095 290 D HN 0.294 nan 8.370 nan 0.000 0.555 291 N N -0.334 118.335 118.700 -0.052 0.000 2.289 291 N HA -0.138 4.602 4.740 0.000 0.000 0.184 291 N C 1.185 176.664 175.510 -0.053 0.000 1.016 291 N CA 0.744 53.767 53.050 -0.045 0.000 0.872 291 N CB -0.064 38.405 38.487 -0.031 0.000 0.973 291 N HN 0.555 nan 8.380 nan 0.000 0.433 292 E N -0.412 119.752 120.200 -0.060 0.000 2.152 292 E HA -0.003 4.347 4.350 0.000 0.000 0.192 292 E C 1.060 177.609 176.600 -0.084 0.000 0.983 292 E CA 0.764 57.127 56.400 -0.062 0.000 0.818 292 E CB 0.129 29.793 29.700 -0.059 0.000 0.758 292 E HN 0.456 nan 8.360 nan 0.000 0.467 293 G N 1.142 109.872 108.800 -0.116 0.000 2.205 293 G HA2 -0.194 3.766 3.960 0.000 0.000 0.180 293 G HA3 -0.194 3.766 3.960 0.000 0.000 0.180 293 G C 0.184 174.923 174.900 -0.269 0.000 1.004 293 G CA -0.310 44.689 45.100 -0.168 0.000 0.670 293 G HN 0.042 nan 8.290 nan 0.000 0.496 294 R N -0.598 119.772 120.500 -0.218 0.000 2.583 294 R HA 0.539 4.879 4.340 0.000 0.000 0.268 294 R C -0.288 175.831 176.300 -0.301 0.000 1.101 294 R CA -0.440 55.516 56.100 -0.240 0.000 1.180 294 R CB 0.512 30.749 30.300 -0.105 0.000 1.128 294 R HN 0.230 nan 8.270 nan 0.000 0.568 295 Y N 0.753 121.029 120.300 -0.040 0.000 2.319 295 Y HA 0.028 4.578 4.550 0.000 0.000 0.328 295 Y C 1.569 177.430 175.900 -0.064 0.000 1.133 295 Y CA -0.584 57.492 58.100 -0.039 0.000 1.265 295 Y CB 0.701 39.144 38.460 -0.028 0.000 1.218 295 Y HN 0.385 nan 8.280 nan 0.000 0.508 296 I N 1.399 122.027 120.570 0.096 0.000 2.233 296 I HA -0.234 3.936 4.170 0.000 0.000 0.243 296 I C 1.665 177.628 176.117 -0.256 0.000 1.093 296 I CA 1.452 62.676 61.300 -0.127 0.000 1.380 296 I CB -0.885 36.977 38.000 -0.230 0.000 1.067 296 I HN 0.635 nan 8.210 nan 0.000 0.413 297 F N 0.861 120.751 119.950 -0.099 0.000 2.270 297 F HA 0.290 4.817 4.527 0.000 0.000 0.295 297 F C 1.337 177.055 175.800 -0.136 0.000 1.087 297 F CA 0.693 58.599 58.000 -0.157 0.000 1.365 297 F CB -0.286 38.576 39.000 -0.230 0.000 1.056 297 F HN 0.117 nan 8.300 nan 0.000 0.506 298 G N -0.912 107.929 108.800 0.067 0.000 2.503 298 G HA2 0.426 4.386 3.960 0.000 0.000 0.305 298 G HA3 0.426 4.386 3.960 0.000 0.000 0.305 298 G C -0.708 174.196 174.900 0.006 0.000 1.575 298 G CA -0.454 44.649 45.100 0.004 0.000 0.890 298 G HN 0.274 nan 8.290 nan 0.000 0.612 299 G N 1.198 110.022 108.800 0.040 0.000 2.432 299 G HA2 0.447 4.407 3.960 0.000 0.000 0.239 299 G HA3 0.447 4.407 3.960 0.000 0.000 0.239 299 G C -0.727 174.173 174.900 -0.000 0.000 1.291 299 G CA -0.722 44.424 45.100 0.077 0.000 0.863 299 G HN 0.389 nan 8.290 nan 0.000 0.560 300 P HA -0.214 nan 4.420 nan 0.000 0.218 300 P C 1.739 179.035 177.300 -0.007 0.000 1.147 300 P CA 1.131 64.196 63.100 -0.059 0.000 0.827 300 P CB 0.305 32.005 31.700 0.000 0.000 0.778 301 Q N -0.440 119.371 119.800 0.018 0.000 2.170 301 Q HA -0.031 4.309 4.340 0.000 0.000 0.203 301 Q C 0.757 176.778 176.000 0.036 0.000 0.976 301 Q CA 1.148 56.967 55.803 0.026 0.000 0.858 301 Q CB -0.667 28.088 28.738 0.027 0.000 0.907 301 Q HN 0.174 nan 8.270 nan 0.000 0.433 302 A N -1.000 121.842 122.820 0.038 0.000 2.282 302 A HA 0.583 4.903 4.320 0.000 0.000 0.324 302 A C -1.022 176.627 177.584 0.108 0.000 1.119 302 A CA -0.641 51.438 52.037 0.070 0.000 0.880 302 A CB 0.424 19.452 19.000 0.048 0.000 1.294 302 A HN 0.367 nan 8.150 nan 0.000 0.493 303 F N -0.043 119.898 119.950 -0.014 0.000 2.480 303 F HA 0.626 5.153 4.527 0.000 0.000 0.329 303 F C 0.193 175.996 175.800 0.005 0.000 1.091 303 F CA -0.268 57.724 58.000 -0.014 0.000 0.972 303 F CB 1.927 40.926 39.000 -0.002 0.000 1.150 303 F HN 0.533 nan 8.300 nan 0.000 0.467 304 T N 3.940 117.954 114.554 -0.901 0.000 2.799 304 T HA 0.446 4.796 4.350 0.000 0.000 0.286 304 T C -0.139 173.907 174.700 -1.090 0.000 0.973 304 T CA -0.416 61.226 62.100 -0.764 0.000 1.035 304 T CB 0.252 68.905 68.868 -0.359 0.000 0.932 304 T HN 0.878 nan 8.240 nan 0.000 0.469 305 S N 4.602 119.958 115.700 -0.574 0.000 2.608 305 S HA 0.268 4.738 4.470 0.000 0.000 0.261 305 S C 0.558 175.156 174.600 -0.004 0.000 1.314 305 S CA -0.769 57.278 58.200 -0.256 0.000 0.992 305 S CB 0.350 63.510 63.200 -0.067 0.000 0.935 305 S HN 0.753 nan 8.310 nan 0.000 0.564 306 N N 1.333 120.070 118.700 0.060 0.000 2.758 306 N HA 0.285 5.025 4.740 0.000 0.000 0.293 306 N C -0.348 175.162 175.510 -0.000 0.000 1.273 306 N CA -0.056 53.013 53.050 0.031 0.000 1.022 306 N CB -0.564 37.853 38.487 -0.116 0.000 1.334 306 N HN 0.729 nan 8.380 nan 0.000 0.519 307 I N -3.275 117.366 120.570 0.119 0.000 2.785 307 I HA 0.618 4.788 4.170 0.000 0.000 0.302 307 I C -0.798 175.429 176.117 0.183 0.000 1.069 307 I CA -0.964 60.399 61.300 0.105 0.000 1.045 307 I CB 2.207 40.245 38.000 0.064 0.000 1.236 307 I HN -0.268 nan 8.210 nan 0.000 0.429 308 M N 4.897 124.598 119.600 0.169 0.000 2.224 308 M HA 0.294 4.774 4.480 0.000 0.000 0.281 308 M C -1.715 174.704 176.300 0.198 0.000 1.025 308 M CA -0.116 55.263 55.300 0.132 0.000 0.954 308 M CB 1.925 34.731 32.600 0.343 0.000 1.639 308 M HN 0.861 nan 8.290 nan 0.000 0.461 309 W N 2.353 123.707 121.300 0.090 0.000 5.963 309 W HA -0.182 4.478 4.660 0.000 0.000 0.400 309 W C 1.077 177.620 176.519 0.040 0.000 1.530 309 W CA 1.098 58.471 57.345 0.047 0.000 1.004 309 W CB -2.353 27.133 29.460 0.043 0.000 2.706 309 W HN 1.148 nan 8.180 nan 0.000 1.495 310 G N -1.606 107.282 108.800 0.148 0.000 2.257 310 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 310 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 310 G C 0.260 175.220 174.900 0.100 0.000 0.984 310 G CA 0.467 45.631 45.100 0.106 0.000 0.626 310 G HN 0.471 nan 8.290 nan 0.000 0.540 311 L N 1.267 122.572 121.223 0.138 0.000 2.307 311 L HA 0.445 4.785 4.340 0.000 0.000 0.282 311 L C -2.055 174.861 176.870 0.077 0.000 1.051 311 L CA -2.276 52.623 54.840 0.098 0.000 0.804 311 L CB 1.616 43.741 42.059 0.109 0.000 1.197 311 L HN -0.138 nan 8.230 nan 0.000 0.431 312 P HA 0.070 nan 4.420 nan 0.000 0.269 312 P C -0.885 176.399 177.300 -0.026 0.000 1.209 312 P CA -0.145 62.955 63.100 -0.001 0.000 0.776 312 P CB 0.853 32.547 31.700 -0.011 0.000 0.876 313 V N 3.490 123.340 119.914 -0.106 0.000 2.513 313 V HA 0.368 4.488 4.120 0.000 0.000 0.299 313 V C -0.066 175.871 176.094 -0.262 0.000 1.035 313 V CA -0.545 61.627 62.300 -0.213 0.000 0.889 313 V CB 2.176 33.707 31.823 -0.487 0.000 0.988 313 V HN 0.178 nan 8.190 nan 0.000 0.440 314 V N 6.079 125.883 119.914 -0.183 0.000 2.357 314 V HA 0.377 4.497 4.120 0.000 0.000 0.281 314 V C -2.659 173.351 176.094 -0.139 0.000 1.015 314 V CA -1.601 60.615 62.300 -0.140 0.000 0.827 314 V CB 1.629 33.438 31.823 -0.023 0.000 1.018 314 V HN 0.753 nan 8.190 nan 0.000 0.432 315 P HA 0.565 nan 4.420 nan 0.000 0.292 315 P C -0.542 176.725 177.300 -0.056 0.000 1.287 315 P CA -0.096 62.914 63.100 -0.150 0.000 0.800 315 P CB 1.156 32.702 31.700 -0.256 0.000 0.945 316 T N 2.558 117.108 114.554 -0.006 0.000 3.032 316 T HA 0.183 4.533 4.350 0.000 0.000 0.312 316 T C 0.847 175.562 174.700 0.024 0.000 1.078 316 T CA -0.734 61.371 62.100 0.008 0.000 1.028 316 T CB 1.657 70.529 68.868 0.008 0.000 1.091 316 T HN 0.194 nan 8.240 nan 0.000 0.457 317 K N 1.467 121.882 120.400 0.024 0.000 2.211 317 K HA -0.116 4.204 4.320 0.000 0.000 0.204 317 K C 2.373 178.986 176.600 0.022 0.000 1.047 317 K CA 1.260 57.563 56.287 0.026 0.000 0.935 317 K CB -0.153 32.362 32.500 0.024 0.000 0.728 317 K HN 0.642 nan 8.250 nan 0.000 0.452 318 A N 1.434 124.263 122.820 0.015 0.000 1.948 318 A HA -0.199 4.121 4.320 0.000 0.000 0.220 318 A C 1.429 179.021 177.584 0.013 0.000 1.177 318 A CA 1.056 53.096 52.037 0.005 0.000 0.636 318 A CB -0.344 18.653 19.000 -0.005 0.000 0.815 318 A HN 0.277 nan 8.150 nan 0.000 0.449 319 Q N 0.473 120.290 119.800 0.029 0.000 2.281 319 Q HA 0.505 4.845 4.340 0.000 0.000 0.267 319 Q C -0.080 175.954 176.000 0.057 0.000 1.053 319 Q CA 0.418 56.249 55.803 0.047 0.000 0.905 319 Q CB 0.382 29.166 28.738 0.077 0.000 1.195 319 Q HN 0.501 nan 8.270 nan 0.000 0.398 320 A N 3.936 126.785 122.820 0.049 0.000 2.498 320 A HA 0.481 4.801 4.320 0.000 0.000 0.239 320 A C 0.068 177.702 177.584 0.084 0.000 1.068 320 A CA 0.209 52.278 52.037 0.053 0.000 0.766 320 A CB -0.131 18.893 19.000 0.039 0.000 1.003 320 A HN 1.001 nan 8.150 nan 0.000 0.497 321 A N 1.498 124.363 122.820 0.075 0.000 2.546 321 A HA 0.486 4.806 4.320 0.000 0.000 0.243 321 A C 1.587 179.244 177.584 0.123 0.000 1.063 321 A CA 0.765 52.854 52.037 0.086 0.000 0.757 321 A CB -0.687 18.346 19.000 0.055 0.000 0.991 321 A HN 2.778 nan 8.150 nan 0.000 0.503 322 G N 1.913 110.820 108.800 0.179 0.000 2.157 322 G HA2 -0.136 3.824 3.960 0.000 0.000 0.248 322 G HA3 -0.136 3.824 3.960 0.000 0.000 0.248 322 G C 0.257 175.425 174.900 0.446 0.000 0.979 322 G CA 0.463 45.755 45.100 0.320 0.000 0.650 322 G HN 1.332 nan 8.290 nan 0.000 0.529 323 T N -0.032 114.745 114.554 0.371 0.000 2.916 323 T HA 0.798 5.148 4.350 0.000 0.000 0.292 323 T C -0.567 174.367 174.700 0.390 0.000 1.055 323 T CA 0.072 62.310 62.100 0.231 0.000 1.009 323 T CB 2.229 71.137 68.868 0.068 0.000 1.118 323 T HN 1.190 nan 8.240 nan 0.000 0.497 324 F N -1.521 118.506 119.950 0.128 0.000 2.686 324 F HA 0.842 5.369 4.527 0.000 0.000 0.311 324 F C -1.117 174.736 175.800 0.088 0.000 1.128 324 F CA -0.938 57.144 58.000 0.137 0.000 0.946 324 F CB 1.341 40.437 39.000 0.161 0.000 1.336 324 F HN 0.489 nan 8.300 nan 0.000 0.457 325 T N 1.583 116.349 114.554 0.353 0.000 2.993 325 T HA 0.695 5.045 4.350 0.000 0.000 0.312 325 T C -1.603 173.352 174.700 0.424 0.000 1.115 325 T CA -0.708 61.560 62.100 0.281 0.000 1.027 325 T CB 1.984 70.951 68.868 0.165 0.000 1.116 325 T HN 0.698 nan 8.240 nan 0.000 0.464 326 V N 1.115 121.272 119.914 0.405 0.000 2.888 326 V HA 1.006 5.126 4.120 0.000 0.000 0.309 326 V C 0.175 176.397 176.094 0.214 0.000 1.114 326 V CA -0.357 62.115 62.300 0.286 0.000 0.940 326 V CB 1.990 33.940 31.823 0.211 0.000 1.021 326 V HN 1.357 nan 8.190 nan 0.000 0.426 327 G N 1.752 110.448 108.800 -0.172 0.000 2.321 327 G HA2 0.483 4.443 3.960 0.000 0.000 0.298 327 G HA3 0.483 4.443 3.960 0.000 0.000 0.298 327 G C -0.260 174.296 174.900 -0.574 0.000 1.385 327 G CA -0.113 44.887 45.100 -0.166 0.000 0.856 327 G HN 1.181 nan 8.290 nan 0.000 0.584 328 G N -0.007 108.668 108.800 -0.208 0.000 3.343 328 G HA2 0.465 4.425 3.960 0.000 0.000 0.264 328 G HA3 0.465 4.425 3.960 0.000 0.000 0.264 328 G C 0.961 175.830 174.900 -0.052 0.000 0.884 328 G CA -0.279 44.713 45.100 -0.181 0.000 1.916 328 G HN 0.503 nan 8.290 nan 0.000 0.618 329 F N 0.879 120.801 119.950 -0.048 0.000 2.154 329 F HA -0.245 4.282 4.527 0.000 0.000 0.301 329 F C 2.705 178.441 175.800 -0.108 0.000 1.087 329 F CA 0.778 58.732 58.000 -0.078 0.000 1.274 329 F CB 0.059 39.026 39.000 -0.055 0.000 1.009 329 F HN 0.453 nan 8.300 nan 0.000 0.485 330 D N 1.818 122.262 120.400 0.074 0.000 2.239 330 D HA -0.271 4.369 4.640 0.000 0.000 0.202 330 D C 1.265 177.542 176.300 -0.038 0.000 0.993 330 D CA 2.003 56.006 54.000 0.005 0.000 0.874 330 D CB -0.476 40.321 40.800 -0.005 0.000 0.922 330 D HN 0.558 nan 8.370 nan 0.000 0.464 331 M N -4.118 115.449 119.600 -0.055 0.000 3.340 331 M HA 0.658 5.138 4.480 0.000 0.000 0.471 331 M C 0.887 177.095 176.300 -0.153 0.000 1.550 331 M CA -0.339 54.907 55.300 -0.089 0.000 0.754 331 M CB 1.455 34.028 32.600 -0.044 0.000 1.485 331 M HN -0.080 nan 8.290 nan 0.000 0.530 332 A N 0.557 123.293 122.820 -0.139 0.000 1.997 332 A HA 0.562 4.882 4.320 0.000 0.000 0.212 332 A C 0.832 178.276 177.584 -0.232 0.000 1.178 332 A CA 0.598 52.554 52.037 -0.136 0.000 0.698 332 A CB 0.304 19.314 19.000 0.017 0.000 0.842 332 A HN 0.462 nan 8.150 nan 0.000 0.458 333 S N -1.675 113.813 115.700 -0.354 0.000 2.579 333 S HA 0.562 5.032 4.470 0.000 0.000 0.272 333 S C -1.028 173.205 174.600 -0.612 0.000 1.141 333 S CA -0.594 57.244 58.200 -0.604 0.000 0.843 333 S CB 1.763 64.634 63.200 -0.547 0.000 1.122 333 S HN 0.475 nan 8.310 nan 0.000 0.468 334 Q N 1.232 120.621 119.800 -0.685 0.000 2.375 334 Q HA 0.692 5.032 4.340 0.000 0.000 0.271 334 Q C -1.800 173.970 176.000 -0.382 0.000 1.074 334 Q CA -0.662 54.833 55.803 -0.513 0.000 0.808 334 Q CB 1.626 30.068 28.738 -0.493 0.000 1.327 334 Q HN 0.514 nan 8.270 nan 0.000 0.441 335 V N 3.317 122.970 119.914 -0.435 0.000 2.439 335 V HA 0.405 4.525 4.120 0.000 0.000 0.282 335 V C -1.050 174.787 176.094 -0.429 0.000 1.039 335 V CA -0.359 61.773 62.300 -0.279 0.000 0.913 335 V CB 0.580 32.285 31.823 -0.197 0.000 0.983 335 V HN 0.687 nan 8.190 nan 0.000 0.460 336 W N 2.342 123.622 121.300 -0.034 0.000 2.471 336 W HA 0.502 5.162 4.660 0.000 0.000 0.318 336 W C -0.236 176.280 176.519 -0.005 0.000 1.034 336 W CA -0.604 56.738 57.345 -0.006 0.000 1.224 336 W CB 1.156 30.627 29.460 0.018 0.000 1.335 336 W HN 0.459 nan 8.180 nan 0.000 0.452 337 D N 3.179 123.685 120.400 0.177 0.000 2.373 337 D HA 0.114 4.754 4.640 0.000 0.000 0.227 337 D C 1.162 177.536 176.300 0.123 0.000 1.091 337 D CA -0.386 53.680 54.000 0.110 0.000 0.840 337 D CB 1.953 42.782 40.800 0.048 0.000 1.060 337 D HN 0.322 nan 8.370 nan 0.000 0.502 338 R N 3.292 123.854 120.500 0.103 0.000 2.066 338 R HA 0.076 4.416 4.340 0.000 0.000 0.224 338 R C 0.406 176.741 176.300 0.057 0.000 1.122 338 R CA 1.066 57.214 56.100 0.080 0.000 0.974 338 R CB 0.183 30.519 30.300 0.061 0.000 0.871 338 R HN 0.476 nan 8.270 nan 0.000 0.435 339 M N 1.389 121.018 119.600 0.048 0.000 2.213 339 M HA 0.309 4.790 4.480 0.000 0.000 0.286 339 M C -1.568 174.752 176.300 0.033 0.000 1.008 339 M CA -0.712 54.610 55.300 0.037 0.000 0.937 339 M CB 1.827 34.445 32.600 0.031 0.000 1.600 339 M HN 0.052 nan 8.290 nan 0.000 0.450 340 D N 3.038 123.455 120.400 0.028 0.000 2.362 340 D HA 0.142 4.782 4.640 0.000 0.000 0.238 340 D C 0.011 176.325 176.300 0.024 0.000 1.212 340 D CA 0.317 54.330 54.000 0.023 0.000 0.902 340 D CB 0.862 41.673 40.800 0.019 0.000 1.180 340 D HN 0.790 nan 8.370 nan 0.000 0.445 341 A N 1.672 124.505 122.820 0.022 0.000 2.473 341 A HA 0.305 4.625 4.320 0.000 0.000 0.282 341 A C 0.252 177.854 177.584 0.029 0.000 1.163 341 A CA 0.172 52.225 52.037 0.027 0.000 0.827 341 A CB -0.239 18.777 19.000 0.026 0.000 1.098 341 A HN 0.394 nan 8.150 nan 0.000 0.515 342 T N 1.147 115.721 114.554 0.032 0.000 2.940 342 T HA 0.611 4.961 4.350 0.000 0.000 0.288 342 T C -0.546 174.176 174.700 0.037 0.000 1.045 342 T CA -0.504 61.614 62.100 0.030 0.000 1.018 342 T CB 1.753 70.637 68.868 0.026 0.000 1.151 342 T HN 0.389 nan 8.240 nan 0.000 0.529 343 V N 2.002 121.935 119.914 0.032 0.000 2.447 343 V HA 0.381 4.501 4.120 0.000 0.000 0.292 343 V C -0.310 175.802 176.094 0.029 0.000 1.021 343 V CA -0.768 61.553 62.300 0.034 0.000 0.850 343 V CB 1.437 33.277 31.823 0.029 0.000 1.005 343 V HN 0.822 nan 8.190 nan 0.000 0.426 344 E N 2.837 123.056 120.200 0.031 0.000 2.232 344 E HA 0.801 5.151 4.350 0.000 0.000 0.265 344 E C -1.316 175.301 176.600 0.027 0.000 1.001 344 E CA -0.809 55.606 56.400 0.024 0.000 0.870 344 E CB 2.790 32.500 29.700 0.018 0.000 1.175 344 E HN 0.399 nan 8.360 nan 0.000 0.407 345 V N 1.035 120.961 119.914 0.021 0.000 2.760 345 V HA 0.374 4.494 4.120 0.000 0.000 0.309 345 V C -0.776 175.326 176.094 0.013 0.000 1.077 345 V CA -0.660 61.654 62.300 0.024 0.000 0.910 345 V CB 1.991 33.831 31.823 0.028 0.000 1.008 345 V HN 0.596 nan 8.190 nan 0.000 0.424 346 S N 3.324 119.032 115.700 0.014 0.000 2.557 346 S HA 0.555 5.025 4.470 0.000 0.000 0.291 346 S C 0.385 174.994 174.600 0.015 0.000 1.116 346 S CA -0.707 57.493 58.200 0.000 0.000 0.992 346 S CB 1.551 64.740 63.200 -0.020 0.000 1.028 346 S HN 0.722 nan 8.310 nan 0.000 0.484 347 R N 2.321 122.829 120.500 0.012 0.000 2.334 347 R HA 0.240 4.580 4.340 0.000 0.000 0.216 347 R C 0.356 176.686 176.300 0.050 0.000 0.905 347 R CA 0.274 56.401 56.100 0.046 0.000 1.064 347 R CB 0.341 30.673 30.300 0.052 0.000 1.046 347 R HN 0.629 nan 8.270 nan 0.000 0.508 348 E N 0.774 120.968 120.200 -0.009 0.000 2.624 348 E HA 0.009 4.359 4.350 0.000 0.000 0.210 348 E C -0.891 175.699 176.600 -0.017 0.000 0.997 348 E CA -0.250 56.133 56.400 -0.028 0.000 0.999 348 E CB 0.535 30.159 29.700 -0.126 0.000 1.040 348 E HN 0.124 nan 8.360 nan 0.000 0.469 349 D N 1.676 122.065 120.400 -0.018 0.000 2.434 349 D HA -0.032 4.608 4.640 0.000 0.000 0.252 349 D C 0.576 176.850 176.300 -0.043 0.000 1.185 349 D CA 0.444 54.412 54.000 -0.053 0.000 0.886 349 D CB 0.360 41.109 40.800 -0.085 0.000 1.148 349 D HN 0.063 nan 8.370 nan 0.000 0.483 350 R N 2.521 122.988 120.500 -0.054 0.000 3.793 350 R HA -0.323 4.017 4.340 0.000 0.000 0.464 350 R C 0.451 176.756 176.300 0.008 0.000 0.241 350 R CA 1.927 58.004 56.100 -0.037 0.000 1.464 350 R CB -1.499 28.762 30.300 -0.064 0.000 0.954 350 R HN 0.724 nan 8.270 nan 0.000 0.583 351 D N 0.772 121.182 120.400 0.017 0.000 2.434 351 D HA 0.104 4.744 4.640 0.000 0.000 0.232 351 D C 0.518 176.857 176.300 0.065 0.000 1.166 351 D CA -0.020 54.007 54.000 0.045 0.000 0.830 351 D CB -0.131 40.688 40.800 0.032 0.000 0.960 351 D HN 0.269 nan 8.370 nan 0.000 0.497 352 N N -0.042 118.704 118.700 0.077 0.000 2.244 352 N HA -0.092 4.648 4.740 0.000 0.000 0.183 352 N C 0.705 176.309 175.510 0.156 0.000 1.016 352 N CA 0.566 53.675 53.050 0.098 0.000 0.866 352 N CB -0.310 38.228 38.487 0.086 0.000 0.980 352 N HN 0.241 nan 8.380 nan 0.000 0.430 353 F N 0.239 120.189 119.950 -0.000 0.000 2.502 353 F HA 0.045 4.572 4.527 0.000 0.000 0.298 353 F C 1.571 177.373 175.800 0.003 0.000 1.111 353 F CA 0.478 58.479 58.000 0.001 0.000 1.445 353 F CB 0.187 39.186 39.000 -0.002 0.000 1.081 353 F HN -0.173 nan 8.300 nan 0.000 0.558 354 V N -1.043 118.874 119.914 0.005 0.000 3.125 354 V HA -0.039 4.081 4.120 0.000 0.000 0.249 354 V C 1.747 177.804 176.094 -0.062 0.000 1.113 354 V CA 0.988 63.245 62.300 -0.072 0.000 1.106 354 V CB -0.209 31.610 31.823 -0.008 0.000 0.768 354 V HN 0.081 nan 8.190 nan 0.000 0.468 355 K N 0.083 120.473 120.400 -0.017 0.000 2.374 355 K HA 0.221 4.541 4.320 0.000 0.000 0.196 355 K C 0.426 177.020 176.600 -0.010 0.000 1.023 355 K CA 0.169 56.452 56.287 -0.007 0.000 1.103 355 K CB 0.028 32.541 32.500 0.021 0.000 0.848 355 K HN 0.461 nan 8.250 nan 0.000 0.528 356 N N 0.792 119.478 118.700 -0.024 0.000 2.776 356 N HA -0.137 4.603 4.740 0.000 0.000 0.249 356 N C -0.752 174.777 175.510 0.031 0.000 1.111 356 N CA 0.045 53.086 53.050 -0.015 0.000 0.711 356 N CB -0.213 38.255 38.487 -0.032 0.000 1.065 356 N HN 0.039 nan 8.380 nan 0.000 0.556 357 M N 0.835 120.469 119.600 0.056 0.000 2.573 357 M HA 0.506 4.986 4.480 0.000 0.000 0.309 357 M C 0.026 176.377 176.300 0.084 0.000 1.202 357 M CA -0.533 54.809 55.300 0.070 0.000 0.975 357 M CB 1.450 34.097 32.600 0.080 0.000 1.600 357 M HN 0.192 nan 8.290 nan 0.000 0.479 358 L N 0.674 121.947 121.223 0.083 0.000 2.409 358 L HA 0.516 4.856 4.340 0.000 0.000 0.272 358 L C -0.962 175.967 176.870 0.097 0.000 0.980 358 L CA -0.086 54.803 54.840 0.081 0.000 0.826 358 L CB 1.903 44.003 42.059 0.069 0.000 1.268 358 L HN 0.680 nan 8.230 nan 0.000 0.407 359 T N 5.933 120.543 114.554 0.094 0.000 2.771 359 T HA 0.547 4.897 4.350 0.000 0.000 0.281 359 T C -0.147 174.618 174.700 0.110 0.000 0.982 359 T CA -0.166 62.014 62.100 0.134 0.000 0.978 359 T CB 0.915 69.838 68.868 0.091 0.000 0.930 359 T HN 0.341 nan 8.240 nan 0.000 0.447 360 I N 3.871 124.522 120.570 0.134 0.000 2.377 360 I HA 0.485 4.655 4.170 0.000 0.000 0.293 360 I C -0.747 175.443 176.117 0.121 0.000 0.987 360 I CA -0.983 60.373 61.300 0.093 0.000 1.185 360 I CB 1.615 39.649 38.000 0.056 0.000 1.341 360 I HN 0.309 nan 8.210 nan 0.000 0.455 361 L N 7.237 128.517 121.223 0.095 0.000 2.362 361 L HA 0.620 4.960 4.340 0.000 0.000 0.271 361 L C -1.194 175.730 176.870 0.089 0.000 1.002 361 L CA -0.286 54.623 54.840 0.116 0.000 0.818 361 L CB 1.806 43.924 42.059 0.099 0.000 1.298 361 L HN 0.749 nan 8.230 nan 0.000 0.420 362 C N 5.484 124.858 119.300 0.123 0.000 2.478 362 C HA 0.724 5.184 4.460 0.000 0.000 0.334 362 C C -0.553 174.528 174.990 0.152 0.000 1.106 362 C CA -0.281 58.810 59.018 0.123 0.000 1.363 362 C CB -0.118 27.697 27.740 0.125 0.000 1.941 362 C HN 0.977 nan 8.230 nan 0.000 0.436 363 E N 3.526 123.783 120.200 0.096 0.000 2.339 363 E HA 0.782 5.132 4.350 0.000 0.000 0.262 363 E C -1.206 175.423 176.600 0.048 0.000 0.934 363 E CA -0.665 55.779 56.400 0.074 0.000 0.802 363 E CB 2.259 31.997 29.700 0.063 0.000 1.275 363 E HN 0.670 nan 8.360 nan 0.000 0.427 364 E N 0.483 120.703 120.200 0.034 0.000 2.388 364 E HA 0.213 4.563 4.350 0.000 0.000 0.289 364 E C -1.476 175.138 176.600 0.023 0.000 0.944 364 E CA -0.623 55.792 56.400 0.025 0.000 0.792 364 E CB 1.649 31.359 29.700 0.017 0.000 1.239 364 E HN 0.482 nan 8.360 nan 0.000 0.412 365 R N 4.369 124.886 120.500 0.029 0.000 2.239 365 R HA 0.445 4.785 4.340 0.000 0.000 0.332 365 R C -0.431 175.895 176.300 0.043 0.000 0.988 365 R CA -0.386 55.733 56.100 0.033 0.000 0.859 365 R CB 0.674 30.994 30.300 0.034 0.000 1.148 365 R HN 0.362 nan 8.270 nan 0.000 0.482 366 L N 1.475 122.722 121.223 0.040 0.000 2.322 366 L HA 0.810 5.150 4.340 0.000 0.000 0.269 366 L C -0.195 176.717 176.870 0.070 0.000 1.012 366 L CA -1.000 53.872 54.840 0.053 0.000 0.815 366 L CB 2.043 44.120 42.059 0.030 0.000 1.295 366 L HN 0.604 nan 8.230 nan 0.000 0.438 367 A N 2.569 125.454 122.820 0.109 0.000 2.466 367 A HA 0.604 4.924 4.320 0.000 0.000 0.284 367 A C -1.621 176.069 177.584 0.177 0.000 1.049 367 A CA -0.357 51.756 52.037 0.126 0.000 0.760 367 A CB 1.356 20.431 19.000 0.125 0.000 1.274 367 A HN 0.460 nan 8.150 nan 0.000 0.412 368 L N 2.530 123.828 121.223 0.124 0.000 2.309 368 L HA 0.877 5.217 4.340 0.000 0.000 0.282 368 L C 0.179 177.121 176.870 0.120 0.000 1.036 368 L CA -0.000 54.890 54.840 0.084 0.000 0.806 368 L CB 1.435 43.501 42.059 0.012 0.000 1.220 368 L HN 0.995 nan 8.230 nan 0.000 0.429 369 A N 3.920 126.784 122.820 0.073 0.000 2.365 369 A HA 0.627 4.947 4.320 0.000 0.000 0.318 369 A C -1.103 176.366 177.584 -0.191 0.000 1.091 369 A CA -0.521 51.615 52.037 0.166 0.000 0.763 369 A CB 0.689 19.943 19.000 0.425 0.000 1.248 369 A HN 0.797 nan 8.150 nan 0.000 0.442 370 H N 2.996 122.142 119.070 0.127 0.000 2.725 370 H HA 0.228 4.784 4.556 0.000 0.000 0.283 370 H C -0.095 175.241 175.328 0.014 0.000 1.110 370 H CA -0.001 56.057 56.048 0.016 0.000 1.289 370 H CB 0.516 30.317 29.762 0.065 0.000 1.400 370 H HN 0.867 nan 8.280 nan 0.000 0.493 371 Y N 1.876 122.045 120.300 -0.218 0.000 2.113 371 Y HA -0.033 4.517 4.550 0.000 0.000 0.269 371 Y C 0.970 176.787 175.900 -0.137 0.000 1.098 371 Y CA 0.287 58.193 58.100 -0.324 0.000 1.083 371 Y CB 0.347 38.656 38.460 -0.251 0.000 0.997 371 Y HN 0.092 nan 8.280 nan 0.000 0.476 372 R N 1.105 121.655 120.500 0.084 0.000 2.278 372 R HA 0.181 4.521 4.340 0.000 0.000 0.322 372 R C -2.404 173.922 176.300 0.044 0.000 1.058 372 R CA -1.550 54.569 56.100 0.033 0.000 0.991 372 R CB 0.902 31.159 30.300 -0.071 0.000 1.140 372 R HN 0.162 nan 8.270 nan 0.000 0.518 373 P HA -0.104 nan 4.420 nan 0.000 0.220 373 P C 1.123 178.455 177.300 0.053 0.000 1.152 373 P CA 0.986 64.125 63.100 0.066 0.000 0.812 373 P CB 0.287 32.018 31.700 0.051 0.000 0.792 374 T N -3.487 111.100 114.554 0.055 0.000 3.228 374 T HA 0.132 4.482 4.350 0.000 0.000 0.261 374 T C 1.244 175.984 174.700 0.066 0.000 1.171 374 T CA 0.710 62.843 62.100 0.055 0.000 1.056 374 T CB -0.773 68.132 68.868 0.062 0.000 0.938 374 T HN 0.017 nan 8.240 nan 0.000 0.539 375 A N 0.714 123.570 122.820 0.061 0.000 2.564 375 A HA 0.664 4.984 4.320 0.000 0.000 0.279 375 A C 0.271 177.915 177.584 0.100 0.000 1.232 375 A CA -0.587 51.489 52.037 0.065 0.000 0.950 375 A CB 0.206 19.190 19.000 -0.026 0.000 1.138 375 A HN 0.598 nan 8.150 nan 0.000 0.526 376 I N 1.150 121.788 120.570 0.115 0.000 2.569 376 I HA 0.439 4.609 4.170 0.000 0.000 0.290 376 I C -1.334 174.858 176.117 0.125 0.000 1.088 376 I CA -0.667 60.735 61.300 0.169 0.000 1.047 376 I CB 2.117 40.213 38.000 0.161 0.000 1.237 376 I HN -0.065 nan 8.210 nan 0.000 0.421 377 I N 5.179 125.843 120.570 0.157 0.000 2.608 377 I HA 0.489 4.659 4.170 0.000 0.000 0.295 377 I C -0.407 175.744 176.117 0.057 0.000 1.049 377 I CA -0.744 60.633 61.300 0.128 0.000 1.063 377 I CB 1.958 40.085 38.000 0.212 0.000 1.248 377 I HN 0.579 nan 8.210 nan 0.000 0.424 378 K N 2.725 123.087 120.400 -0.063 0.000 2.375 378 K HA 0.819 5.139 4.320 0.000 0.000 0.249 378 K C -0.648 175.653 176.600 -0.499 0.000 0.942 378 K CA -0.448 55.662 56.287 -0.295 0.000 0.806 378 K CB 2.873 35.260 32.500 -0.189 0.000 1.227 378 K HN 0.913 nan 8.250 nan 0.000 0.430 379 G N 0.547 108.645 108.800 -1.169 0.000 2.682 379 G HA2 0.543 4.503 3.960 0.000 0.000 0.303 379 G HA3 0.543 4.503 3.960 0.000 0.000 0.303 379 G C -1.511 172.889 174.900 -0.834 0.000 1.341 379 G CA -0.456 44.024 45.100 -1.034 0.000 0.784 379 G HN 0.466 nan 8.290 nan 0.000 0.497 380 T N 0.097 114.471 114.554 -0.300 0.000 2.933 380 T HA 0.539 4.889 4.350 0.000 0.000 0.305 380 T C -1.278 173.422 174.700 0.000 0.000 1.092 380 T CA -0.280 61.793 62.100 -0.045 0.000 1.008 380 T CB 1.418 70.291 68.868 0.010 0.000 1.102 380 T HN 0.314 nan 8.240 nan 0.000 0.469 381 F N 1.282 121.354 119.950 0.202 0.000 2.384 381 F HA 0.422 4.949 4.527 0.000 0.000 0.338 381 F C 1.331 177.187 175.800 0.094 0.000 1.103 381 F CA -0.495 57.587 58.000 0.136 0.000 1.157 381 F CB 1.120 40.187 39.000 0.111 0.000 1.167 381 F HN 0.423 nan 8.300 nan 0.000 0.529 382 S N 1.173 117.019 115.700 0.243 0.000 2.457 382 S HA 0.242 4.712 4.470 0.000 0.000 0.237 382 S C -0.052 174.632 174.600 0.139 0.000 1.213 382 S CA -0.468 57.827 58.200 0.158 0.000 1.218 382 S CB 0.006 63.274 63.200 0.114 0.000 0.922 382 S HN 0.516 nan 8.310 nan 0.000 0.488 383 S N 0.000 115.792 115.700 0.154 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.262 58.200 0.104 0.000 1.107 383 S CB 0.000 63.253 63.200 0.089 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517