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 3g8l_1_C DATA FIRST_RESID 109 DATA SEQUENCE PGNDLLESLH KEQNRWYSET KTFSDSSXXX GRGFEKYWFc YGIKcYYFVM DATA SEQUENCE DRKTWSGcKQ TcQISSLSLL KIDNEDELKF LKLLVPSDSY WIGLSYDNKK DATA SEQUENCE KDWAWINNGP SKLALNTMKY NIRDGGcMLL SKTRLDNDNc DKSFIcIcGK DATA SEQUENCE RLDKFPH 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 109 P HA 0.000 nan 4.420 nan 0.000 0.216 109 P C 0.000 177.291 177.300 -0.016 0.000 1.155 109 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 109 P CB 0.000 31.692 31.700 -0.013 0.000 0.726 110 G N -1.076 107.710 108.800 -0.024 0.000 2.977 110 G HA2 -0.074 3.899 3.960 0.022 0.000 0.211 110 G HA3 -0.074 3.899 3.960 0.022 0.000 0.211 110 G C -0.125 174.747 174.900 -0.046 0.000 0.994 110 G CA 0.170 45.254 45.100 -0.028 0.000 0.795 110 G HN 0.600 nan 8.290 nan 0.000 0.518 111 N N 1.424 120.096 118.700 -0.047 0.000 3.938 111 N HA -0.150 4.603 4.740 0.022 0.000 0.317 111 N C 1.106 176.565 175.510 -0.084 0.000 2.010 111 N CA 1.465 54.478 53.050 -0.061 0.000 3.225 111 N CB 0.274 38.719 38.487 -0.071 0.000 0.214 111 N HN 0.674 nan 8.380 nan 0.000 0.938 112 D N 1.865 122.223 120.400 -0.069 0.000 2.218 112 D HA -0.185 4.468 4.640 0.022 0.000 0.204 112 D C 1.852 178.093 176.300 -0.098 0.000 0.976 112 D CA 1.139 55.094 54.000 -0.074 0.000 0.853 112 D CB -0.012 40.758 40.800 -0.050 0.000 0.939 112 D HN 0.671 nan 8.370 nan 0.000 0.481 113 L N -1.092 120.072 121.223 -0.098 0.000 2.221 113 L HA 0.062 4.415 4.340 0.022 0.000 0.202 113 L C 2.275 179.041 176.870 -0.173 0.000 1.074 113 L CA 0.142 54.923 54.840 -0.099 0.000 0.795 113 L CB -0.204 41.824 42.059 -0.053 0.000 0.960 113 L HN -0.101 nan 8.230 nan 0.000 0.458 114 L N 1.077 122.172 121.223 -0.214 0.000 2.012 114 L HA -0.238 4.115 4.340 0.022 0.000 0.210 114 L C 2.535 179.008 176.870 -0.663 0.000 1.073 114 L CA 2.225 56.831 54.840 -0.391 0.000 0.748 114 L CB -0.659 41.228 42.059 -0.287 0.000 0.891 114 L HN 0.469 nan 8.230 nan 0.000 0.431 115 E N -1.391 118.562 120.200 -0.412 0.000 2.118 115 E HA -0.212 4.151 4.350 0.022 0.000 0.195 115 E C 2.307 178.725 176.600 -0.303 0.000 0.992 115 E CA 1.731 57.921 56.400 -0.351 0.000 0.804 115 E CB -0.283 29.318 29.700 -0.165 0.000 0.741 115 E HN 0.415 nan 8.360 nan 0.000 0.458 116 S N -1.112 114.441 115.700 -0.246 0.000 2.377 116 S HA -0.002 4.481 4.470 0.022 0.000 0.223 116 S C 1.621 176.080 174.600 -0.236 0.000 1.030 116 S CA 0.573 58.660 58.200 -0.189 0.000 0.970 116 S CB -0.370 62.757 63.200 -0.122 0.000 0.830 116 S HN 0.320 nan 8.310 nan 0.000 0.473 117 L N 1.810 122.878 121.223 -0.259 0.000 2.064 117 L HA -0.242 4.111 4.340 0.022 0.000 0.216 117 L C 1.863 178.566 176.870 -0.278 0.000 1.077 117 L CA 2.127 56.798 54.840 -0.283 0.000 0.766 117 L CB -0.822 41.067 42.059 -0.284 0.000 0.890 117 L HN 0.536 nan 8.230 nan 0.000 0.435 118 H N -2.096 116.818 119.070 -0.260 0.000 2.372 118 H HA -0.085 4.484 4.556 0.022 0.000 0.301 118 H C 2.140 177.289 175.328 -0.298 0.000 1.065 118 H CA 0.843 56.727 56.048 -0.274 0.000 1.364 118 H CB 0.051 29.690 29.762 -0.206 0.000 1.406 118 H HN 0.183 nan 8.280 nan 0.000 0.521 119 K N 0.795 121.103 120.400 -0.153 0.000 2.032 119 K HA -0.148 4.186 4.320 0.022 0.000 0.209 119 K C 2.156 178.550 176.600 -0.343 0.000 1.048 119 K CA 1.203 57.369 56.287 -0.202 0.000 0.927 119 K CB 0.036 32.439 32.500 -0.162 0.000 0.712 119 K HN 0.183 nan 8.250 nan 0.000 0.441 120 E N 0.591 120.515 120.200 -0.461 0.000 2.070 120 E HA -0.253 4.110 4.350 0.022 0.000 0.197 120 E C 2.047 177.924 176.600 -1.205 0.000 1.004 120 E CA 1.126 57.004 56.400 -0.870 0.000 0.805 120 E CB -0.156 29.025 29.700 -0.866 0.000 0.744 120 E HN 0.313 nan 8.360 nan 0.000 0.451 121 Q N 0.860 120.158 119.800 -0.837 0.000 2.096 121 Q HA -0.157 4.197 4.340 0.022 0.000 0.204 121 Q C 1.586 177.343 176.000 -0.406 0.000 0.982 121 Q CA 1.318 56.748 55.803 -0.622 0.000 0.850 121 Q CB -0.194 28.296 28.738 -0.412 0.000 0.901 121 Q HN 0.203 nan 8.270 nan 0.000 0.422 122 N N 0.536 119.032 118.700 -0.340 0.000 2.223 122 N HA -0.133 4.620 4.740 0.022 0.000 0.185 122 N C 1.850 177.285 175.510 -0.126 0.000 1.016 122 N CA 1.052 53.972 53.050 -0.218 0.000 0.863 122 N CB -0.343 38.033 38.487 -0.185 0.000 0.983 122 N HN 0.254 nan 8.380 nan 0.000 0.429 123 R N -0.349 120.029 120.500 -0.204 0.000 2.062 123 R HA -0.059 4.294 4.340 0.022 0.000 0.231 123 R C 2.000 178.338 176.300 0.064 0.000 1.136 123 R CA 1.133 57.187 56.100 -0.078 0.000 0.948 123 R CB -0.216 30.025 30.300 -0.098 0.000 0.845 123 R HN 0.279 nan 8.270 nan 0.000 0.430 124 W N 0.233 121.495 121.300 -0.062 0.000 2.317 124 W HA -0.252 4.419 4.660 0.018 0.000 0.318 124 W C 2.221 178.693 176.519 -0.078 0.000 1.227 124 W CA 0.626 57.929 57.345 -0.070 0.000 1.269 124 W CB -1.580 27.868 29.460 -0.020 0.000 1.155 124 W HN 0.182 nan 8.180 nan 0.000 0.484 125 Y N 1.666 121.970 120.300 0.006 0.000 2.081 125 Y HA -0.340 4.222 4.550 0.021 0.000 0.280 125 Y C 2.946 178.735 175.900 -0.184 0.000 1.163 125 Y CA 3.176 61.081 58.100 -0.325 0.000 1.135 125 Y CB -1.031 36.994 38.460 -0.724 0.000 0.970 125 Y HN -0.091 nan 8.280 nan 0.000 0.498 126 S N -0.123 115.600 115.700 0.039 0.000 2.383 126 S HA -0.266 4.217 4.470 0.022 0.000 0.229 126 S C 1.803 176.329 174.600 -0.124 0.000 1.030 126 S CA 1.806 59.977 58.200 -0.049 0.000 1.002 126 S CB -0.554 62.669 63.200 0.038 0.000 0.829 126 S HN 0.730 nan 8.310 nan 0.000 0.467 127 E N -0.167 119.986 120.200 -0.079 0.000 2.204 127 E HA -0.086 4.277 4.350 0.022 0.000 0.195 127 E C 1.948 178.434 176.600 -0.191 0.000 0.990 127 E CA 1.607 57.947 56.400 -0.101 0.000 0.821 127 E CB -0.018 29.644 29.700 -0.064 0.000 0.750 127 E HN 0.903 nan 8.360 nan 0.000 0.477 128 T N -1.915 112.462 114.554 -0.295 0.000 2.964 128 T HA 0.066 4.429 4.350 0.022 0.000 0.250 128 T C 0.692 175.259 174.700 -0.222 0.000 0.982 128 T CA -0.401 61.478 62.100 -0.367 0.000 0.959 128 T CB -0.003 68.345 68.868 -0.867 0.000 1.141 128 T HN -0.019 nan 8.240 nan 0.000 0.494 129 K N 1.554 121.756 120.400 -0.330 0.000 2.218 129 K HA 0.212 4.545 4.320 0.022 0.000 0.250 129 K C 0.711 177.186 176.600 -0.209 0.000 1.024 129 K CA 0.549 56.648 56.287 -0.313 0.000 0.842 129 K CB -0.369 31.735 32.500 -0.659 0.000 1.041 129 K HN -0.104 nan 8.250 nan 0.000 0.522 130 T N -0.843 113.575 114.554 -0.226 0.000 2.990 130 T HA 0.238 4.601 4.350 0.022 0.000 0.249 130 T C -0.651 173.646 174.700 -0.671 0.000 1.039 130 T CA -0.023 61.833 62.100 -0.407 0.000 1.036 130 T CB -0.108 68.488 68.868 -0.453 0.000 0.994 130 T HN 0.336 nan 8.240 nan 0.000 0.489 131 F N 1.401 121.349 119.950 -0.003 0.000 2.450 131 F HA 0.519 5.059 4.527 0.022 0.000 0.332 131 F C 0.768 176.572 175.800 0.005 0.000 1.093 131 F CA -1.419 56.589 58.000 0.014 0.000 1.003 131 F CB 1.302 40.321 39.000 0.031 0.000 1.151 131 F HN -0.227 nan 8.300 nan 0.000 0.474 132 S N 1.447 117.288 115.700 0.236 0.000 2.506 132 S HA -0.059 4.424 4.470 0.022 0.000 0.291 132 S C -0.133 174.555 174.600 0.147 0.000 1.230 132 S CA -0.301 57.981 58.200 0.138 0.000 1.107 132 S CB -0.564 62.708 63.200 0.120 0.000 0.942 132 S HN 0.574 nan 8.310 nan 0.000 0.502 133 D N 3.546 124.008 120.400 0.104 0.000 2.545 133 D HA 0.087 4.740 4.640 0.022 0.000 0.227 133 D C 0.018 176.357 176.300 0.064 0.000 1.150 133 D CA -0.090 53.967 54.000 0.095 0.000 1.046 133 D CB 0.051 40.908 40.800 0.095 0.000 1.098 133 D HN 0.421 nan 8.370 nan 0.000 0.502 134 S N 1.190 116.927 115.700 0.061 0.000 2.700 134 S HA 0.218 4.701 4.470 0.022 0.000 0.321 134 S C 0.707 175.323 174.600 0.028 0.000 1.161 134 S CA -0.961 57.263 58.200 0.041 0.000 1.078 134 S CB 0.325 63.548 63.200 0.038 0.000 1.302 134 S HN 0.340 nan 8.310 nan 0.000 0.540 140 R N -1.221 119.266 120.500 -0.021 0.000 3.652 140 R HA 0.525 4.878 4.340 0.022 0.000 0.274 140 R C -0.814 175.503 176.300 0.029 0.000 0.967 140 R CA -0.265 55.851 56.100 0.027 0.000 0.907 140 R CB 0.045 30.356 30.300 0.019 0.000 1.311 140 R HN 1.571 nan 8.270 nan 0.000 0.552 141 G N 0.446 109.332 108.800 0.143 0.000 2.632 141 G HA2 0.613 4.586 3.960 0.022 0.000 0.292 141 G HA3 0.613 4.586 3.960 0.022 0.000 0.292 141 G C -2.088 173.072 174.900 0.434 0.000 1.465 141 G CA -0.902 44.321 45.100 0.206 0.000 0.824 141 G HN 0.405 nan 8.290 nan 0.000 0.509 142 F N 1.895 121.937 119.950 0.153 0.000 2.824 142 F HA 0.396 4.937 4.527 0.023 0.000 0.375 142 F C 0.545 176.457 175.800 0.188 0.000 1.190 142 F CA -0.595 57.500 58.000 0.159 0.000 1.180 142 F CB 1.265 40.339 39.000 0.124 0.000 1.477 142 F HN 0.746 nan 8.300 nan 0.000 0.542 143 E N 2.885 123.184 120.200 0.165 0.000 4.106 143 E HA 0.570 4.933 4.350 0.022 0.000 0.167 143 E C -1.229 175.418 176.600 0.079 0.000 1.009 143 E CA -0.504 55.990 56.400 0.156 0.000 1.003 143 E CB 1.503 31.322 29.700 0.198 0.000 1.840 143 E HN 0.340 nan 8.360 nan 0.000 0.386 144 K N -0.937 119.496 120.400 0.055 0.000 2.533 144 K HA 0.512 4.845 4.320 0.022 0.000 0.272 144 K C -1.483 175.156 176.600 0.065 0.000 0.985 144 K CA -0.607 55.672 56.287 -0.012 0.000 0.876 144 K CB 2.171 34.485 32.500 -0.309 0.000 1.452 144 K HN 0.597 nan 8.250 nan 0.000 0.439 145 Y N -1.626 118.593 120.300 -0.135 0.000 2.713 145 Y HA 0.771 5.334 4.550 0.021 0.000 0.335 145 Y C -2.042 173.934 175.900 0.125 0.000 1.222 145 Y CA -1.129 56.902 58.100 -0.115 0.000 1.061 145 Y CB 1.366 39.714 38.460 -0.187 0.000 1.314 145 Y HN 0.717 nan 8.280 nan 0.000 0.453 146 W N 1.410 122.708 121.300 -0.004 0.000 2.937 146 W HA 0.737 5.409 4.660 0.020 0.000 0.360 146 W C -2.531 174.130 176.519 0.236 0.000 1.215 146 W CA -1.621 55.716 57.345 -0.015 0.000 1.183 146 W CB 1.113 30.633 29.460 0.100 0.000 1.458 146 W HN 1.105 nan 8.180 nan 0.000 0.574 147 F N -1.042 119.213 119.950 0.508 0.000 2.944 147 F HA 0.654 5.193 4.527 0.020 0.000 0.324 147 F C -1.509 174.552 175.800 0.435 0.000 1.151 147 F CA -1.408 56.734 58.000 0.236 0.000 0.883 147 F CB 0.026 39.014 39.000 -0.021 0.000 1.341 147 F HN 0.520 nan 8.300 nan 0.000 0.456 148 c N 0.406 119.328 118.600 0.536 0.000 2.822 148 c HA 0.830 5.413 4.570 0.022 0.000 0.341 148 c C -1.279 173.174 174.090 0.605 0.000 1.301 148 c CA -1.055 55.538 56.329 0.439 0.000 1.706 148 c CB 1.521 44.136 42.510 0.175 0.000 2.178 148 c HN 0.938 nan 8.230 nan 0.000 0.481 149 Y N 0.414 120.881 120.300 0.277 0.000 2.299 149 Y HA 0.501 5.060 4.550 0.015 0.000 0.327 149 Y C 0.282 176.220 175.900 0.063 0.000 1.187 149 Y CA 1.095 59.318 58.100 0.204 0.000 1.378 149 Y CB 0.383 39.080 38.460 0.394 0.000 1.205 149 Y HN 1.409 nan 8.280 nan 0.000 0.441 150 G N 3.946 112.506 108.800 -0.401 0.000 2.603 150 G HA2 -0.268 3.705 3.960 0.022 0.000 0.245 150 G HA3 -0.268 3.705 3.960 0.022 0.000 0.245 150 G C 0.179 174.984 174.900 -0.158 0.000 1.195 150 G CA -0.072 44.822 45.100 -0.344 0.000 0.953 150 G HN 1.307 nan 8.290 nan 0.000 0.566 151 I N -1.075 119.421 120.570 -0.123 0.000 3.731 151 I HA 0.684 4.867 4.170 0.022 0.000 0.341 151 I C -0.063 175.978 176.117 -0.127 0.000 1.532 151 I CA -0.179 61.058 61.300 -0.105 0.000 1.163 151 I CB -0.257 37.688 38.000 -0.091 0.000 1.339 151 I HN 0.270 nan 8.210 nan 0.000 0.449 152 K N 1.085 121.404 120.400 -0.134 0.000 2.535 152 K HA 0.570 4.903 4.320 0.022 0.000 0.251 152 K C -1.332 175.062 176.600 -0.343 0.000 0.942 152 K CA -0.535 55.596 56.287 -0.261 0.000 0.798 152 K CB 2.749 35.095 32.500 -0.256 0.000 1.267 152 K HN 0.265 nan 8.250 nan 0.000 0.434 153 c N 1.094 119.434 118.600 -0.434 0.000 2.531 153 c HA 0.613 5.196 4.570 0.022 0.000 0.369 153 c C -0.881 172.786 174.090 -0.705 0.000 1.258 153 c CA -0.864 55.252 56.329 -0.355 0.000 1.876 153 c CB 0.238 42.658 42.510 -0.150 0.000 2.256 153 c HN 0.756 nan 8.230 nan 0.000 0.510 154 Y N -0.504 119.697 120.300 -0.166 0.000 2.322 154 Y HA 0.403 4.966 4.550 0.021 0.000 0.324 154 Y C -0.671 175.231 175.900 0.004 0.000 1.027 154 Y CA -0.375 57.590 58.100 -0.224 0.000 1.179 154 Y CB 0.913 39.070 38.460 -0.505 0.000 1.136 154 Y HN 0.681 nan 8.280 nan 0.000 0.449 155 Y N 4.080 124.363 120.300 -0.028 0.000 2.335 155 Y HA 0.561 5.124 4.550 0.021 0.000 0.339 155 Y C -1.392 174.463 175.900 -0.075 0.000 0.987 155 Y CA -1.110 57.033 58.100 0.071 0.000 1.140 155 Y CB 0.514 38.957 38.460 -0.028 0.000 1.173 155 Y HN 0.452 nan 8.280 nan 0.000 0.486 156 F N 5.384 125.168 119.950 -0.276 0.000 2.415 156 F HA 0.514 5.053 4.527 0.020 0.000 0.348 156 F C -0.565 175.162 175.800 -0.122 0.000 1.119 156 F CA -1.084 56.839 58.000 -0.127 0.000 1.069 156 F CB 1.195 40.081 39.000 -0.189 0.000 1.124 156 F HN 0.111 nan 8.300 nan 0.000 0.472 157 V N 4.741 124.726 119.914 0.119 0.000 2.513 157 V HA 0.236 4.369 4.120 0.022 0.000 0.299 157 V C 0.499 176.677 176.094 0.141 0.000 1.035 157 V CA -0.675 61.697 62.300 0.121 0.000 0.889 157 V CB 1.748 33.684 31.823 0.188 0.000 0.988 157 V HN 0.803 nan 8.190 nan 0.000 0.440 158 M N 1.444 121.082 119.600 0.062 0.000 2.435 158 M HA 0.135 4.628 4.480 0.022 0.000 0.265 158 M C 0.254 176.453 176.300 -0.169 0.000 1.104 158 M CA 0.650 55.874 55.300 -0.126 0.000 1.140 158 M CB -0.232 32.165 32.600 -0.337 0.000 1.372 158 M HN 0.779 nan 8.290 nan 0.000 0.456 159 D N 1.722 122.177 120.400 0.091 0.000 2.349 159 D HA 0.076 4.729 4.640 0.022 0.000 0.266 159 D C -0.200 176.260 176.300 0.265 0.000 1.293 159 D CA 0.136 54.324 54.000 0.314 0.000 0.926 159 D CB 0.196 41.185 40.800 0.315 0.000 1.090 159 D HN 0.188 nan 8.370 nan 0.000 0.502 160 R N 2.940 123.626 120.500 0.311 0.000 2.756 160 R HA 0.391 4.744 4.340 0.022 0.000 0.264 160 R C 0.209 176.666 176.300 0.262 0.000 1.026 160 R CA -0.011 56.263 56.100 0.289 0.000 1.121 160 R CB 0.429 30.903 30.300 0.291 0.000 0.999 160 R HN 0.432 nan 8.270 nan 0.000 0.449 161 K N -0.368 120.210 120.400 0.297 0.000 2.711 161 K HA 0.119 4.452 4.320 0.022 0.000 0.294 161 K C -1.008 175.782 176.600 0.317 0.000 1.037 161 K CA -0.690 55.751 56.287 0.256 0.000 0.858 161 K CB 1.578 34.206 32.500 0.213 0.000 1.521 161 K HN 0.738 nan 8.250 nan 0.000 0.386 162 T N -1.869 112.785 114.554 0.168 0.000 2.855 162 T HA -0.022 4.341 4.350 0.022 0.000 0.314 162 T C 0.908 175.575 174.700 -0.055 0.000 1.077 162 T CA -0.256 61.908 62.100 0.107 0.000 1.095 162 T CB 0.460 69.362 68.868 0.058 0.000 0.987 162 T HN 0.707 nan 8.240 nan 0.000 0.546 163 W N 1.643 122.526 121.300 -0.695 0.000 2.302 163 W HA -0.233 4.439 4.660 0.020 0.000 0.320 163 W C 2.841 179.095 176.519 -0.442 0.000 1.241 163 W CA 2.831 59.528 57.345 -1.079 0.000 1.264 163 W CB -0.679 28.143 29.460 -1.062 0.000 1.154 163 W HN 0.845 nan 8.180 nan 0.000 0.483 164 S N -0.904 114.840 115.700 0.074 0.000 2.489 164 S HA 0.056 4.539 4.470 0.022 0.000 0.228 164 S C 1.865 176.441 174.600 -0.040 0.000 0.995 164 S CA 1.071 59.312 58.200 0.068 0.000 0.934 164 S CB -0.685 62.599 63.200 0.141 0.000 0.771 164 S HN 0.254 nan 8.310 nan 0.000 0.522 165 G N -0.316 108.470 108.800 -0.023 0.000 2.712 165 G HA2 0.010 3.983 3.960 0.022 0.000 0.212 165 G HA3 0.010 3.983 3.960 0.022 0.000 0.212 165 G C 1.261 176.152 174.900 -0.015 0.000 1.142 165 G CA 0.611 45.712 45.100 0.002 0.000 0.789 165 G HN 0.595 nan 8.290 nan 0.000 0.535 166 c N -0.281 118.269 118.600 -0.083 0.000 2.564 166 c HA 0.205 4.788 4.570 0.022 0.000 0.281 166 c C 2.612 176.591 174.090 -0.185 0.000 1.314 166 c CA 0.792 57.069 56.329 -0.087 0.000 1.706 166 c CB -0.245 42.208 42.510 -0.097 0.000 2.109 166 c HN 0.582 nan 8.230 nan 0.000 0.502 167 K N 0.947 121.128 120.400 -0.365 0.000 1.988 167 K HA -0.368 3.965 4.320 0.022 0.000 0.231 167 K C 1.895 178.393 176.600 -0.169 0.000 1.044 167 K CA 2.549 58.630 56.287 -0.342 0.000 1.013 167 K CB -0.492 31.777 32.500 -0.384 0.000 0.736 167 K HN 0.478 nan 8.250 nan 0.000 0.446 168 Q N -0.224 119.509 119.800 -0.111 0.000 2.007 168 Q HA -0.279 4.074 4.340 0.022 0.000 0.214 168 Q C 2.185 178.156 176.000 -0.048 0.000 1.031 168 Q CA 3.522 59.288 55.803 -0.061 0.000 0.886 168 Q CB -0.918 27.802 28.738 -0.030 0.000 0.992 168 Q HN 0.763 nan 8.270 nan 0.000 0.415 169 T N -0.813 113.726 114.554 -0.024 0.000 2.570 169 T HA -0.318 4.045 4.350 0.022 0.000 0.266 169 T C 2.104 176.782 174.700 -0.036 0.000 1.071 169 T CA 1.655 63.754 62.100 -0.001 0.000 1.172 169 T CB -1.433 67.465 68.868 0.051 0.000 0.864 169 T HN 0.475 nan 8.240 nan 0.000 0.421 170 c N 1.539 120.110 118.600 -0.049 0.000 2.382 170 c HA -0.161 4.422 4.570 0.022 0.000 0.274 170 c C 3.027 177.057 174.090 -0.100 0.000 1.180 170 c CA 1.151 57.430 56.329 -0.083 0.000 1.799 170 c CB -1.635 40.819 42.510 -0.093 0.000 2.094 170 c HN 0.522 nan 8.230 nan 0.000 0.468 171 Q N 0.666 120.413 119.800 -0.089 0.000 1.990 171 Q HA -0.000 4.353 4.340 0.022 0.000 0.200 171 Q C 2.029 177.983 176.000 -0.077 0.000 0.980 171 Q CA 1.409 57.163 55.803 -0.082 0.000 0.832 171 Q CB -0.572 28.125 28.738 -0.069 0.000 0.897 171 Q HN 0.851 nan 8.270 nan 0.000 0.427 172 I N -1.091 119.441 120.570 -0.063 0.000 3.454 172 I HA -0.009 4.174 4.170 0.022 0.000 0.297 172 I C 0.363 176.434 176.117 -0.076 0.000 1.298 172 I CA 1.120 62.387 61.300 -0.056 0.000 1.297 172 I CB -0.273 37.707 38.000 -0.034 0.000 1.017 172 I HN 0.047 nan 8.210 nan 0.000 0.528 173 S N -1.111 114.525 115.700 -0.107 0.000 2.846 173 S HA 0.193 4.676 4.470 0.022 0.000 0.249 173 S C 0.720 175.215 174.600 -0.175 0.000 1.028 173 S CA 0.087 58.191 58.200 -0.160 0.000 1.043 173 S CB -0.208 62.866 63.200 -0.210 0.000 0.990 173 S HN 0.504 nan 8.310 nan 0.000 0.564 174 S N 1.483 117.103 115.700 -0.133 0.000 3.350 174 S HA -0.184 4.299 4.470 0.022 0.000 0.386 174 S C 0.445 174.951 174.600 -0.157 0.000 0.994 174 S CA 0.994 59.117 58.200 -0.129 0.000 1.164 174 S CB -2.128 61.001 63.200 -0.118 0.000 0.898 174 S HN 0.693 nan 8.310 nan 0.000 0.468 175 L N -0.366 120.757 121.223 -0.167 0.000 2.836 175 L HA 0.839 5.192 4.340 0.022 0.000 0.216 175 L C 0.711 177.502 176.870 -0.132 0.000 1.861 175 L CA -0.445 54.293 54.840 -0.169 0.000 2.145 175 L CB 0.744 42.684 42.059 -0.199 0.000 2.671 175 L HN 0.387 nan 8.230 nan 0.000 0.594 176 S N -0.314 115.313 115.700 -0.122 0.000 2.658 176 S HA 0.198 4.681 4.470 0.022 0.000 0.312 176 S C -1.281 173.263 174.600 -0.093 0.000 1.006 176 S CA -0.793 57.344 58.200 -0.105 0.000 0.855 176 S CB 0.549 63.692 63.200 -0.095 0.000 1.053 176 S HN 0.563 nan 8.310 nan 0.000 0.455 177 L N 4.472 125.631 121.223 -0.107 0.000 2.499 177 L HA 0.357 4.711 4.340 0.022 0.000 0.273 177 L C 0.237 177.107 176.870 0.000 0.000 1.195 177 L CA -0.552 54.233 54.840 -0.092 0.000 0.882 177 L CB 0.375 42.291 42.059 -0.238 0.000 1.133 177 L HN 0.881 nan 8.230 nan 0.000 0.483 178 L N 5.733 126.984 121.223 0.047 0.000 2.615 178 L HA -0.056 4.297 4.340 0.022 0.000 0.284 178 L C -0.427 176.522 176.870 0.132 0.000 1.237 178 L CA 0.611 55.492 54.840 0.069 0.000 0.905 178 L CB 0.208 42.333 42.059 0.110 0.000 1.149 178 L HN 0.542 nan 8.230 nan 0.000 0.499 179 K N 6.002 126.352 120.400 -0.084 0.000 2.244 179 K HA 0.576 4.909 4.320 0.022 0.000 0.260 179 K C -0.933 175.281 176.600 -0.643 0.000 0.951 179 K CA -0.434 55.522 56.287 -0.550 0.000 0.826 179 K CB 1.141 33.369 32.500 -0.453 0.000 1.108 179 K HN 0.458 nan 8.250 nan 0.000 0.433 180 I N 3.058 123.015 120.570 -1.023 0.000 2.307 180 I HA 0.113 4.296 4.170 0.022 0.000 0.289 180 I C -0.340 175.575 176.117 -0.337 0.000 1.021 180 I CA -0.551 60.536 61.300 -0.356 0.000 1.224 180 I CB 1.197 39.192 38.000 -0.008 0.000 1.376 180 I HN 0.676 nan 8.210 nan 0.000 0.470 181 D N 4.452 124.744 120.400 -0.179 0.000 2.350 181 D HA -0.083 4.570 4.640 0.022 0.000 0.216 181 D C -0.046 176.220 176.300 -0.057 0.000 0.968 181 D CA 0.844 54.754 54.000 -0.150 0.000 0.894 181 D CB 0.031 40.774 40.800 -0.096 0.000 0.909 181 D HN 0.766 nan 8.370 nan 0.000 0.520 182 N N -2.024 116.681 118.700 0.009 0.000 4.016 182 N HA -0.061 4.692 4.740 0.022 0.000 0.227 182 N C 0.368 175.934 175.510 0.094 0.000 1.337 182 N CA -0.435 52.647 53.050 0.053 0.000 0.817 182 N CB 0.689 39.202 38.487 0.044 0.000 1.469 182 N HN -0.172 nan 8.380 nan 0.000 0.448 183 E N -0.170 120.086 120.200 0.093 0.000 2.086 183 E HA -0.304 4.059 4.350 0.022 0.000 0.200 183 E C 0.470 177.141 176.600 0.118 0.000 1.012 183 E CA 2.330 58.791 56.400 0.102 0.000 0.812 183 E CB -0.432 29.320 29.700 0.087 0.000 0.743 183 E HN 0.563 nan 8.360 nan 0.000 0.453 184 D N 0.338 120.812 120.400 0.123 0.000 2.097 184 D HA -0.186 4.467 4.640 0.022 0.000 0.197 184 D C 1.892 178.322 176.300 0.217 0.000 0.984 184 D CA 1.557 55.651 54.000 0.157 0.000 0.826 184 D CB -0.342 40.542 40.800 0.141 0.000 0.973 184 D HN 0.574 nan 8.370 nan 0.000 0.460 185 E N 0.627 120.966 120.200 0.231 0.000 2.267 185 E HA -0.178 4.185 4.350 0.022 0.000 0.197 185 E C 2.215 178.946 176.600 0.219 0.000 0.998 185 E CA 0.427 57.001 56.400 0.291 0.000 0.830 185 E CB -0.045 29.826 29.700 0.285 0.000 0.751 185 E HN 0.181 nan 8.360 nan 0.000 0.491 186 L N 0.775 122.101 121.223 0.173 0.000 2.131 186 L HA -0.066 4.287 4.340 0.022 0.000 0.206 186 L C 2.053 178.991 176.870 0.113 0.000 1.087 186 L CA 1.208 56.130 54.840 0.137 0.000 0.767 186 L CB -0.063 42.077 42.059 0.135 0.000 0.917 186 L HN -0.105 nan 8.230 nan 0.000 0.441 187 K N -0.556 119.921 120.400 0.128 0.000 2.209 187 K HA -0.167 4.166 4.320 0.022 0.000 0.204 187 K C 2.040 178.697 176.600 0.096 0.000 1.048 187 K CA 1.472 57.819 56.287 0.101 0.000 0.940 187 K CB -0.522 32.039 32.500 0.101 0.000 0.729 187 K HN 0.340 nan 8.250 nan 0.000 0.451 188 F N 1.823 121.746 119.950 -0.046 0.000 2.074 188 F HA -0.072 4.465 4.527 0.017 0.000 0.293 188 F C 2.010 177.712 175.800 -0.164 0.000 1.116 188 F CA 1.058 58.975 58.000 -0.138 0.000 1.212 188 F CB -0.364 38.435 39.000 -0.335 0.000 0.998 188 F HN -0.183 nan 8.300 nan 0.000 0.471 189 L N 0.136 121.310 121.223 -0.082 0.000 2.046 189 L HA -0.210 4.143 4.340 0.022 0.000 0.208 189 L C 2.449 179.204 176.870 -0.191 0.000 1.077 189 L CA 1.514 56.228 54.840 -0.209 0.000 0.747 189 L CB -0.861 41.161 42.059 -0.061 0.000 0.896 189 L HN 0.060 nan 8.230 nan 0.000 0.432 190 K N 0.313 120.663 120.400 -0.082 0.000 2.097 190 K HA -0.228 4.105 4.320 0.022 0.000 0.214 190 K C 1.953 178.486 176.600 -0.112 0.000 1.052 190 K CA 1.773 58.023 56.287 -0.060 0.000 0.932 190 K CB -0.185 32.310 32.500 -0.008 0.000 0.716 190 K HN 0.217 nan 8.250 nan 0.000 0.455 191 L N 0.236 121.357 121.223 -0.170 0.000 2.477 191 L HA 0.014 4.367 4.340 0.022 0.000 0.220 191 L C 1.982 178.712 176.870 -0.233 0.000 1.106 191 L CA -0.106 54.643 54.840 -0.151 0.000 0.851 191 L CB 0.011 42.008 42.059 -0.103 0.000 0.994 191 L HN 0.309 nan 8.230 nan 0.000 0.462 192 L N 0.036 120.986 121.223 -0.456 0.000 2.071 192 L HA 0.074 4.427 4.340 0.022 0.000 0.201 192 L C 1.039 177.697 176.870 -0.354 0.000 1.076 192 L CA 0.980 55.480 54.840 -0.566 0.000 0.755 192 L CB 0.035 41.479 42.059 -1.025 0.000 0.915 192 L HN -0.147 nan 8.230 nan 0.000 0.445 193 V N 2.979 122.715 119.914 -0.297 0.000 2.673 193 V HA 0.081 4.214 4.120 0.022 0.000 0.303 193 V C -1.885 174.129 176.094 -0.133 0.000 1.046 193 V CA -0.938 61.237 62.300 -0.209 0.000 1.126 193 V CB 0.150 31.829 31.823 -0.239 0.000 0.934 193 V HN 0.358 nan 8.190 nan 0.000 0.487 194 P HA 0.108 nan 4.420 nan 0.000 0.274 194 P C -0.299 177.061 177.300 0.099 0.000 1.237 194 P CA -0.400 62.663 63.100 -0.062 0.000 0.793 194 P CB 0.501 32.137 31.700 -0.108 0.000 0.977 195 S N 1.237 116.945 115.700 0.014 0.000 2.519 195 S HA 0.063 4.546 4.470 0.022 0.000 0.320 195 S C 0.026 174.611 174.600 -0.024 0.000 1.179 195 S CA 0.046 58.257 58.200 0.018 0.000 1.173 195 S CB -1.389 61.785 63.200 -0.044 0.000 1.224 195 S HN 0.379 nan 8.310 nan 0.000 0.542 196 D N 2.052 122.442 120.400 -0.017 0.000 2.697 196 D HA 0.525 5.178 4.640 0.022 0.000 0.214 196 D C -0.931 175.076 176.300 -0.487 0.000 1.252 196 D CA -0.225 53.567 54.000 -0.347 0.000 1.090 196 D CB 1.847 42.247 40.800 -0.667 0.000 1.203 196 D HN 0.554 nan 8.370 nan 0.000 0.626 197 S N -0.225 114.959 115.700 -0.859 0.000 2.575 197 S HA 0.625 5.109 4.470 0.022 0.000 0.278 197 S C -1.370 172.641 174.600 -0.981 0.000 1.139 197 S CA -0.774 56.889 58.200 -0.894 0.000 0.954 197 S CB 1.098 63.617 63.200 -1.136 0.000 1.054 197 S HN 0.348 nan 8.310 nan 0.000 0.483 198 Y N -0.756 119.340 120.300 -0.341 0.000 2.446 198 Y HA 0.469 5.033 4.550 0.023 0.000 0.345 198 Y C -0.541 175.353 175.900 -0.009 0.000 0.984 198 Y CA -1.614 56.408 58.100 -0.130 0.000 1.058 198 Y CB 0.954 39.433 38.460 0.031 0.000 1.220 198 Y HN 0.803 nan 8.280 nan 0.000 0.455 199 W N 4.200 125.700 121.300 0.333 0.000 2.812 199 W HA 0.176 4.848 4.660 0.021 0.000 0.376 199 W C -0.610 176.047 176.519 0.231 0.000 1.309 199 W CA -0.225 57.312 57.345 0.321 0.000 1.479 199 W CB -0.073 29.560 29.460 0.288 0.000 1.595 199 W HN 0.197 nan 8.180 nan 0.000 0.508 200 I N 2.877 123.780 120.570 0.555 0.000 2.581 200 I HA 0.113 4.296 4.170 0.022 0.000 0.288 200 I C 1.456 177.876 176.117 0.504 0.000 1.047 200 I CA -0.863 60.711 61.300 0.456 0.000 1.374 200 I CB 1.121 39.358 38.000 0.394 0.000 1.423 200 I HN 0.500 nan 8.210 nan 0.000 0.549 201 G N 5.908 114.992 108.800 0.474 0.000 3.448 201 G HA2 0.221 4.195 3.960 0.022 0.000 0.261 201 G HA3 0.221 4.195 3.960 0.022 0.000 0.261 201 G C 0.042 175.216 174.900 0.457 0.000 1.173 201 G CA -0.076 45.202 45.100 0.297 0.000 0.835 201 G HN 0.437 nan 8.290 nan 0.000 0.534 202 L N 2.040 123.368 121.223 0.175 0.000 2.265 202 L HA 0.690 5.043 4.340 0.022 0.000 0.288 202 L C 0.299 177.297 176.870 0.214 0.000 1.058 202 L CA -0.161 54.460 54.840 -0.365 0.000 0.809 202 L CB 1.385 42.555 42.059 -1.481 0.000 1.179 202 L HN 0.118 nan 8.230 nan 0.000 0.429 203 S N 3.488 119.375 115.700 0.311 0.000 3.132 203 S HA 0.467 4.950 4.470 0.022 0.000 0.322 203 S C -0.827 173.879 174.600 0.176 0.000 1.124 203 S CA -0.648 57.718 58.200 0.275 0.000 0.906 203 S CB 0.179 63.049 63.200 -0.550 0.000 1.349 203 S HN 0.476 nan 8.310 nan 0.000 0.686 204 Y N 3.001 122.965 120.300 -0.560 0.000 2.365 204 Y HA 0.331 4.894 4.550 0.021 0.000 0.340 204 Y C -0.359 175.350 175.900 -0.319 0.000 1.016 204 Y CA -0.429 57.293 58.100 -0.630 0.000 1.196 204 Y CB 0.392 38.383 38.460 -0.782 0.000 1.167 204 Y HN 0.685 nan 8.280 nan 0.000 0.509 205 D N 4.183 124.240 120.400 -0.571 0.000 2.371 205 D HA -0.044 4.609 4.640 0.022 0.000 0.256 205 D C -0.320 175.885 176.300 -0.159 0.000 1.193 205 D CA -0.198 53.641 54.000 -0.269 0.000 0.881 205 D CB 0.180 40.815 40.800 -0.275 0.000 1.143 205 D HN 0.388 nan 8.370 nan 0.000 0.473 206 N N 3.520 122.185 118.700 -0.058 0.000 2.182 206 N HA -0.160 4.593 4.740 0.022 0.000 0.283 206 N C 0.200 175.679 175.510 -0.050 0.000 1.380 206 N CA 0.776 53.810 53.050 -0.027 0.000 0.874 206 N CB 0.232 38.717 38.487 -0.004 0.000 1.190 206 N HN 0.389 nan 8.380 nan 0.000 0.494 207 K N 1.458 121.831 120.400 -0.045 0.000 7.812 207 K HA -0.224 4.109 4.320 0.022 0.000 0.191 207 K C 0.694 177.234 176.600 -0.101 0.000 1.558 207 K CA 1.169 57.425 56.287 -0.050 0.000 0.906 207 K CB -1.314 31.163 32.500 -0.038 0.000 0.410 207 K HN 0.436 nan 8.250 nan 0.000 0.449 208 K N 2.963 123.294 120.400 -0.116 0.000 2.722 208 K HA -0.221 4.112 4.320 0.022 0.000 0.195 208 K C -0.596 175.899 176.600 -0.175 0.000 1.027 208 K CA 1.659 57.869 56.287 -0.129 0.000 0.898 208 K CB -0.618 31.815 32.500 -0.112 0.000 0.769 208 K HN 0.350 nan 8.250 nan 0.000 0.519 209 K N 0.385 120.660 120.400 -0.208 0.000 3.177 209 K HA -0.249 4.084 4.320 0.022 0.000 0.266 209 K C -0.508 175.951 176.600 -0.234 0.000 0.937 209 K CA 1.432 57.627 56.287 -0.155 0.000 0.702 209 K CB -1.671 30.825 32.500 -0.007 0.000 1.365 209 K HN 0.519 nan 8.250 nan 0.000 0.466 210 D N -1.340 118.740 120.400 -0.533 0.000 2.720 210 D HA 0.168 4.822 4.640 0.022 0.000 0.239 210 D C -0.899 175.113 176.300 -0.481 0.000 1.218 210 D CA -0.540 53.246 54.000 -0.357 0.000 0.748 210 D CB 0.465 41.222 40.800 -0.071 0.000 1.387 210 D HN 0.056 nan 8.370 nan 0.000 0.438 211 W N 1.543 122.681 121.300 -0.271 0.000 2.295 211 W HA 0.428 5.103 4.660 0.025 0.000 0.335 211 W C 0.690 177.071 176.519 -0.229 0.000 1.351 211 W CA 0.291 57.498 57.345 -0.230 0.000 1.273 211 W CB 0.544 29.911 29.460 -0.155 0.000 1.214 211 W HN 0.397 nan 8.180 nan 0.000 0.563 212 A N 3.429 126.282 122.820 0.054 0.000 2.593 212 A HA 0.673 5.006 4.320 0.022 0.000 0.290 212 A C -2.215 175.382 177.584 0.021 0.000 1.126 212 A CA -0.964 51.073 52.037 -0.000 0.000 0.695 212 A CB 0.713 19.730 19.000 0.028 0.000 1.290 212 A HN 0.645 nan 8.150 nan 0.000 0.414 213 W N 0.918 122.312 121.300 0.156 0.000 2.335 213 W HA 0.440 5.112 4.660 0.021 0.000 0.307 213 W C 0.779 177.370 176.519 0.120 0.000 1.117 213 W CA -0.360 57.071 57.345 0.144 0.000 1.228 213 W CB 1.410 30.930 29.460 0.099 0.000 1.240 213 W HN 0.641 nan 8.180 nan 0.000 0.468 214 I N 6.463 127.304 120.570 0.452 0.000 3.712 214 I HA -0.288 3.895 4.170 0.022 0.000 0.334 214 I C -0.033 176.190 176.117 0.177 0.000 1.120 214 I CA 1.671 63.131 61.300 0.267 0.000 2.591 214 I CB -0.908 37.203 38.000 0.185 0.000 1.821 214 I HN 0.744 nan 8.210 nan 0.000 1.245 215 N N 4.273 123.068 118.700 0.158 0.000 3.714 215 N HA -0.143 4.610 4.740 0.022 0.000 0.240 215 N C -0.200 175.360 175.510 0.084 0.000 1.111 215 N CA 0.498 53.605 53.050 0.094 0.000 0.900 215 N CB -1.055 37.465 38.487 0.056 0.000 1.209 215 N HN 0.852 nan 8.380 nan 0.000 0.556 216 N N -1.661 117.105 118.700 0.109 0.000 1.950 216 N HA -0.083 4.670 4.740 0.022 0.000 0.268 216 N C -0.211 175.393 175.510 0.157 0.000 1.093 216 N CA 0.268 53.375 53.050 0.096 0.000 1.270 216 N CB -0.913 37.611 38.487 0.062 0.000 1.923 216 N HN 0.128 nan 8.380 nan 0.000 0.312 217 G N -0.337 108.551 108.800 0.147 0.000 3.912 217 G HA2 0.286 4.259 3.960 0.022 0.000 0.203 217 G HA3 0.286 4.259 3.960 0.022 0.000 0.203 217 G C -2.758 172.191 174.900 0.082 0.000 1.112 217 G CA 0.006 45.233 45.100 0.212 0.000 0.871 217 G HN 0.366 nan 8.290 nan 0.000 0.549 218 P HA 0.052 nan 4.420 nan 0.000 0.228 218 P C -0.054 177.207 177.300 -0.065 0.000 1.031 218 P CA 1.414 64.517 63.100 0.005 0.000 0.917 218 P CB 0.205 31.897 31.700 -0.013 0.000 0.847 219 S N 2.633 118.317 115.700 -0.026 0.000 2.541 219 S HA 0.363 4.846 4.470 0.022 0.000 0.280 219 S C 0.472 175.089 174.600 0.027 0.000 1.112 219 S CA -0.882 57.268 58.200 -0.085 0.000 0.925 219 S CB 1.372 64.407 63.200 -0.275 0.000 1.067 219 S HN 0.188 nan 8.310 nan 0.000 0.479 220 K N 2.188 122.598 120.400 0.017 0.000 2.458 220 K HA 0.214 4.547 4.320 0.022 0.000 0.194 220 K C -0.094 176.558 176.600 0.086 0.000 1.024 220 K CA -0.087 56.231 56.287 0.052 0.000 1.108 220 K CB -0.083 32.438 32.500 0.035 0.000 0.846 220 K HN 0.469 nan 8.250 nan 0.000 0.518 221 L N 1.834 123.121 121.223 0.107 0.000 2.407 221 L HA 0.090 4.443 4.340 0.022 0.000 0.282 221 L C -0.163 176.851 176.870 0.240 0.000 1.110 221 L CA 0.092 55.046 54.840 0.190 0.000 0.863 221 L CB 0.434 42.642 42.059 0.249 0.000 1.207 221 L HN 0.018 nan 8.230 nan 0.000 0.454 222 A N 7.365 130.287 122.820 0.169 0.000 2.922 222 A HA 0.335 4.668 4.320 0.022 0.000 0.298 222 A C 0.152 177.822 177.584 0.142 0.000 1.588 222 A CA -0.749 51.376 52.037 0.147 0.000 1.288 222 A CB -0.716 18.347 19.000 0.105 0.000 1.130 222 A HN 0.695 nan 8.150 nan 0.000 0.557 223 L N 0.298 121.621 121.223 0.167 0.000 2.737 223 L HA -0.041 4.312 4.340 0.022 0.000 0.279 223 L C 0.414 177.357 176.870 0.122 0.000 1.200 223 L CA 0.320 55.245 54.840 0.142 0.000 0.952 223 L CB -0.669 41.458 42.059 0.112 0.000 1.240 223 L HN 0.487 nan 8.230 nan 0.000 0.486 224 N N 2.029 120.788 118.700 0.097 0.000 2.635 224 N HA -0.105 4.648 4.740 0.022 0.000 0.191 224 N C 1.393 176.930 175.510 0.046 0.000 1.155 224 N CA 0.811 53.884 53.050 0.037 0.000 0.927 224 N CB 0.012 38.476 38.487 -0.039 0.000 0.976 224 N HN 0.865 nan 8.380 nan 0.000 0.448 225 T N 0.955 115.613 114.554 0.174 0.000 12.180 225 T HA -0.332 4.031 4.350 0.022 0.000 0.419 225 T C 0.930 175.776 174.700 0.244 0.000 1.441 225 T CA 2.348 64.624 62.100 0.294 0.000 2.389 225 T CB -0.809 68.200 68.868 0.234 0.000 2.860 225 T HN 0.606 nan 8.240 nan 0.000 0.855 226 M N 0.401 120.076 119.600 0.124 0.000 3.663 226 M HA 0.295 4.788 4.480 0.022 0.000 0.198 226 M C 0.174 176.481 176.300 0.011 0.000 1.365 226 M CA 0.757 56.110 55.300 0.087 0.000 1.595 226 M CB 0.196 32.838 32.600 0.070 0.000 1.120 226 M HN 0.058 nan 8.290 nan 0.000 0.522 227 K N 0.754 121.120 120.400 -0.057 0.000 2.603 227 K HA 0.224 4.557 4.320 0.022 0.000 0.202 227 K C -1.392 175.047 176.600 -0.267 0.000 1.279 227 K CA 0.101 56.276 56.287 -0.186 0.000 1.056 227 K CB 0.661 32.978 32.500 -0.305 0.000 1.062 227 K HN 0.506 nan 8.250 nan 0.000 0.606 228 Y N 0.324 120.703 120.300 0.131 0.000 2.446 228 Y HA 0.404 4.966 4.550 0.021 0.000 0.338 228 Y C 0.475 176.497 175.900 0.203 0.000 1.055 228 Y CA -1.183 57.021 58.100 0.173 0.000 1.101 228 Y CB 1.131 39.745 38.460 0.256 0.000 1.221 228 Y HN -0.195 nan 8.280 nan 0.000 0.460 229 N N 1.939 120.843 118.700 0.340 0.000 2.439 229 N HA 0.196 4.949 4.740 0.022 0.000 0.249 229 N C 0.389 175.998 175.510 0.166 0.000 1.003 229 N CA -0.111 53.058 53.050 0.199 0.000 0.942 229 N CB 0.820 39.387 38.487 0.133 0.000 1.115 229 N HN 0.611 nan 8.380 nan 0.000 0.505 230 I N 3.011 123.615 120.570 0.056 0.000 2.335 230 I HA -0.232 3.952 4.170 0.022 0.000 0.251 230 I C 2.198 178.269 176.117 -0.077 0.000 1.129 230 I CA 0.939 62.178 61.300 -0.102 0.000 1.402 230 I CB -0.226 37.568 38.000 -0.343 0.000 1.069 230 I HN 0.533 nan 8.210 nan 0.000 0.424 231 R N 0.488 120.965 120.500 -0.038 0.000 2.159 231 R HA -0.264 4.089 4.340 0.022 0.000 0.252 231 R C 1.718 178.017 176.300 -0.002 0.000 1.144 231 R CA 2.059 58.144 56.100 -0.025 0.000 0.961 231 R CB -0.654 29.646 30.300 0.000 0.000 0.877 231 R HN 0.447 nan 8.270 nan 0.000 0.444 232 D N -0.747 119.679 120.400 0.043 0.000 2.350 232 D HA 0.026 4.679 4.640 0.022 0.000 0.216 232 D C 0.709 177.064 176.300 0.091 0.000 0.968 232 D CA 1.312 55.361 54.000 0.082 0.000 0.894 232 D CB 0.354 41.233 40.800 0.132 0.000 0.909 232 D HN 0.462 nan 8.370 nan 0.000 0.520 233 G N -1.234 107.593 108.800 0.044 0.000 2.379 233 G HA2 0.200 4.173 3.960 0.022 0.000 0.609 233 G HA3 0.200 4.173 3.960 0.022 0.000 0.609 233 G C 0.091 174.989 174.900 -0.004 0.000 1.484 233 G CA -0.429 44.694 45.100 0.039 0.000 0.921 233 G HN 0.095 nan 8.290 nan 0.000 0.658 234 G N -0.843 107.853 108.800 -0.173 0.000 4.125 234 G HA2 0.486 4.459 3.960 0.022 0.000 0.301 234 G HA3 0.486 4.459 3.960 0.022 0.000 0.301 234 G C 0.023 174.765 174.900 -0.264 0.000 1.273 234 G CA 0.220 45.088 45.100 -0.388 0.000 1.095 234 G HN 1.063 nan 8.290 nan 0.000 0.582 235 c N 0.490 119.117 118.600 0.046 0.000 2.505 235 c HA 0.502 5.085 4.570 0.022 0.000 0.342 235 c C 0.132 174.407 174.090 0.309 0.000 1.121 235 c CA -1.065 55.119 56.329 -0.242 0.000 1.306 235 c CB 0.866 42.755 42.510 -1.034 0.000 1.897 235 c HN 0.587 nan 8.230 nan 0.000 0.446 236 M N 4.564 124.270 119.600 0.177 0.000 2.243 236 M HA 0.569 5.063 4.480 0.022 0.000 0.341 236 M C -0.431 176.118 176.300 0.415 0.000 1.130 236 M CA 0.333 55.616 55.300 -0.028 0.000 1.162 236 M CB 0.447 32.728 32.600 -0.532 0.000 1.497 236 M HN 0.661 nan 8.290 nan 0.000 0.456 237 L N 3.327 124.696 121.223 0.243 0.000 2.341 237 L HA 0.673 5.026 4.340 0.022 0.000 0.254 237 L C -1.752 175.186 176.870 0.114 0.000 1.040 237 L CA -0.968 54.019 54.840 0.245 0.000 0.837 237 L CB 1.063 43.113 42.059 -0.015 0.000 1.425 237 L HN 0.619 nan 8.230 nan 0.000 0.414 238 L N 1.078 122.381 121.223 0.133 0.000 2.272 238 L HA 0.511 4.864 4.340 0.022 0.000 0.289 238 L C 0.179 177.093 176.870 0.073 0.000 1.032 238 L CA 0.433 55.347 54.840 0.123 0.000 0.810 238 L CB 1.642 43.806 42.059 0.175 0.000 1.205 238 L HN 1.067 nan 8.230 nan 0.000 0.422 239 S N 3.447 119.153 115.700 0.011 0.000 2.728 239 S HA 0.193 4.676 4.470 0.022 0.000 0.257 239 S C 0.674 175.251 174.600 -0.037 0.000 1.060 239 S CA 0.497 58.645 58.200 -0.086 0.000 1.126 239 S CB 0.234 63.350 63.200 -0.140 0.000 1.099 239 S HN 0.859 nan 8.310 nan 0.000 0.617 240 K N 0.176 120.582 120.400 0.011 0.000 3.097 240 K HA -0.129 4.205 4.320 0.022 0.000 0.382 240 K C 0.711 177.318 176.600 0.011 0.000 1.344 240 K CA 1.855 58.152 56.287 0.016 0.000 1.765 240 K CB -1.819 30.677 32.500 -0.007 0.000 1.430 240 K HN 0.371 nan 8.250 nan 0.000 0.336 241 T N 1.287 115.843 114.554 0.003 0.000 4.813 241 T HA 0.003 4.366 4.350 0.022 0.000 0.481 241 T C 1.117 175.834 174.700 0.028 0.000 0.947 241 T CA 0.872 62.978 62.100 0.011 0.000 1.088 241 T CB -0.230 68.642 68.868 0.007 0.000 1.180 241 T HN 0.387 nan 8.240 nan 0.000 0.417 242 R N 0.105 120.630 120.500 0.041 0.000 2.502 242 R HA 0.432 4.785 4.340 0.022 0.000 0.188 242 R C 0.711 177.058 176.300 0.078 0.000 1.063 242 R CA -0.873 55.265 56.100 0.063 0.000 1.174 242 R CB -1.203 29.137 30.300 0.068 0.000 1.531 242 R HN 0.544 nan 8.270 nan 0.000 0.525 243 L N 1.362 122.649 121.223 0.106 0.000 2.506 243 L HA 0.178 4.531 4.340 0.022 0.000 0.281 243 L C -0.144 176.806 176.870 0.134 0.000 1.228 243 L CA 0.684 55.583 54.840 0.099 0.000 0.850 243 L CB -0.712 41.393 42.059 0.076 0.000 1.110 243 L HN 0.463 nan 8.230 nan 0.000 0.496 244 D N 0.468 120.905 120.400 0.062 0.000 2.861 244 D HA 0.193 4.846 4.640 0.022 0.000 0.216 244 D C -0.596 175.717 176.300 0.021 0.000 1.323 244 D CA -0.462 53.592 54.000 0.090 0.000 0.917 244 D CB 1.127 41.980 40.800 0.089 0.000 1.582 244 D HN 0.603 nan 8.370 nan 0.000 0.576 245 N N 2.135 120.816 118.700 -0.031 0.000 2.492 245 N HA 0.220 4.973 4.740 0.022 0.000 0.262 245 N C -0.498 175.140 175.510 0.214 0.000 1.202 245 N CA 0.229 53.332 53.050 0.089 0.000 0.926 245 N CB 1.594 40.158 38.487 0.129 0.000 1.078 245 N HN 0.276 nan 8.380 nan 0.000 0.454 246 D N -0.020 120.579 120.400 0.331 0.000 3.389 246 D HA 0.368 5.021 4.640 0.022 0.000 0.214 246 D C -0.754 175.728 176.300 0.303 0.000 1.412 246 D CA -0.252 53.925 54.000 0.295 0.000 1.099 246 D CB 0.382 41.368 40.800 0.310 0.000 1.232 246 D HN 0.452 nan 8.370 nan 0.000 0.604 247 N N 0.597 119.480 118.700 0.306 0.000 2.479 247 N HA 0.174 4.927 4.740 0.022 0.000 0.261 247 N C 0.189 175.797 175.510 0.163 0.000 0.979 247 N CA -0.150 52.987 53.050 0.145 0.000 0.930 247 N CB 1.430 39.970 38.487 0.088 0.000 1.172 247 N HN 0.353 nan 8.380 nan 0.000 0.499 248 c N 0.707 119.279 118.600 -0.047 0.000 2.333 248 c HA -0.160 4.423 4.570 0.022 0.000 0.331 248 c C 1.077 175.134 174.090 -0.055 0.000 1.467 248 c CA 0.664 56.864 56.329 -0.215 0.000 1.762 248 c CB -1.948 40.344 42.510 -0.362 0.000 1.612 248 c HN 0.730 nan 8.230 nan 0.000 0.600 249 D N -2.844 117.584 120.400 0.047 0.000 2.602 249 D HA 0.070 4.723 4.640 0.022 0.000 0.265 249 D C 0.086 176.423 176.300 0.061 0.000 1.454 249 D CA -0.305 53.734 54.000 0.064 0.000 0.795 249 D CB -0.250 40.564 40.800 0.024 0.000 1.140 249 D HN 0.048 nan 8.370 nan 0.000 0.486 250 K N 0.768 121.214 120.400 0.077 0.000 2.401 250 K HA 0.176 4.509 4.320 0.022 0.000 0.278 250 K C -0.100 176.325 176.600 -0.291 0.000 1.018 250 K CA -0.059 56.108 56.287 -0.199 0.000 0.981 250 K CB 1.212 33.515 32.500 -0.329 0.000 0.933 250 K HN 0.059 nan 8.250 nan 0.000 0.477 251 S N 3.589 119.092 115.700 -0.328 0.000 2.448 251 S HA 0.401 4.884 4.470 0.022 0.000 0.279 251 S C -0.591 173.871 174.600 -0.230 0.000 1.195 251 S CA -0.362 57.791 58.200 -0.079 0.000 1.051 251 S CB -0.109 63.088 63.200 -0.006 0.000 0.948 251 S HN 0.371 nan 8.310 nan 0.000 0.493 252 F N 2.296 122.448 119.950 0.336 0.000 2.814 252 F HA 0.554 5.095 4.527 0.023 0.000 0.353 252 F C 0.096 175.950 175.800 0.090 0.000 1.177 252 F CA -1.501 56.470 58.000 -0.048 0.000 1.036 252 F CB 0.857 39.485 39.000 -0.621 0.000 1.455 252 F HN 0.262 nan 8.300 nan 0.000 0.520 253 I N 1.941 122.652 120.570 0.235 0.000 2.452 253 I HA 0.054 4.237 4.170 0.022 0.000 0.287 253 I C -0.617 175.692 176.117 0.319 0.000 1.079 253 I CA -0.122 61.300 61.300 0.203 0.000 1.387 253 I CB 0.167 38.207 38.000 0.067 0.000 1.404 253 I HN 0.363 nan 8.210 nan 0.000 0.522 254 c N 7.471 126.267 118.600 0.326 0.000 2.644 254 c HA 0.373 4.957 4.570 0.022 0.000 0.417 254 c C 0.445 174.581 174.090 0.077 0.000 1.304 254 c CA -0.539 55.954 56.329 0.274 0.000 2.035 254 c CB -0.790 41.852 42.510 0.220 0.000 2.673 254 c HN 0.510 nan 8.230 nan 0.000 0.602 255 I N 2.409 122.963 120.570 -0.027 0.000 2.448 255 I HA 0.256 4.439 4.170 0.022 0.000 0.281 255 I C -0.387 175.654 176.117 -0.127 0.000 1.027 255 I CA 0.082 61.194 61.300 -0.314 0.000 1.111 255 I CB 0.708 38.419 38.000 -0.483 0.000 1.236 255 I HN 0.638 nan 8.210 nan 0.000 0.452 256 c N 4.583 123.129 118.600 -0.090 0.000 2.350 256 c HA 0.810 5.393 4.570 0.022 0.000 0.348 256 c C 1.034 175.064 174.090 -0.099 0.000 1.260 256 c CA -0.363 55.932 56.329 -0.057 0.000 1.966 256 c CB 0.478 42.978 42.510 -0.017 0.000 2.380 256 c HN 0.919 nan 8.230 nan 0.000 0.535 257 G N 1.527 110.246 108.800 -0.135 0.000 2.644 257 G HA2 0.709 4.682 3.960 0.022 0.000 0.307 257 G HA3 0.709 4.682 3.960 0.022 0.000 0.307 257 G C -1.492 173.262 174.900 -0.244 0.000 1.250 257 G CA -0.423 44.532 45.100 -0.241 0.000 0.996 257 G HN 0.617 nan 8.290 nan 0.000 0.489 258 K N -0.079 120.143 120.400 -0.298 0.000 2.443 258 K HA 0.442 4.775 4.320 0.022 0.000 0.252 258 K C -0.480 175.974 176.600 -0.244 0.000 0.933 258 K CA -0.735 55.404 56.287 -0.247 0.000 0.792 258 K CB 1.631 33.977 32.500 -0.255 0.000 1.185 258 K HN 0.428 nan 8.250 nan 0.000 0.425 259 R N 4.278 124.665 120.500 -0.189 0.000 2.308 259 R HA 0.393 4.746 4.340 0.022 0.000 0.305 259 R C -0.661 175.549 176.300 -0.151 0.000 1.053 259 R CA -0.513 55.491 56.100 -0.161 0.000 0.957 259 R CB 0.313 30.535 30.300 -0.129 0.000 1.022 259 R HN 0.579 nan 8.270 nan 0.000 0.461 260 L N 3.568 124.703 121.223 -0.145 0.000 2.322 260 L HA 0.298 4.651 4.340 0.022 0.000 0.279 260 L C 1.027 177.833 176.870 -0.107 0.000 1.036 260 L CA -0.487 54.271 54.840 -0.137 0.000 0.807 260 L CB 1.497 43.465 42.059 -0.153 0.000 1.226 260 L HN 0.679 nan 8.230 nan 0.000 0.433 261 D N 0.455 120.797 120.400 -0.097 0.000 2.366 261 D HA -0.000 4.653 4.640 0.022 0.000 0.205 261 D C 0.248 176.511 176.300 -0.062 0.000 1.022 261 D CA 0.274 54.228 54.000 -0.076 0.000 0.868 261 D CB 0.422 41.177 40.800 -0.075 0.000 0.953 261 D HN 0.639 nan 8.370 nan 0.000 0.514 262 K N -1.100 119.259 120.400 -0.068 0.000 2.466 262 K HA 0.374 4.707 4.320 0.022 0.000 0.260 262 K C -1.287 175.302 176.600 -0.017 0.000 1.011 262 K CA -1.034 55.228 56.287 -0.041 0.000 0.871 262 K CB 1.520 33.966 32.500 -0.090 0.000 1.404 262 K HN -0.157 nan 8.250 nan 0.000 0.450 263 F N 2.367 122.270 119.950 -0.078 0.000 2.495 263 F HA 0.238 4.777 4.527 0.020 0.000 0.365 263 F C -1.805 173.981 175.800 -0.023 0.000 1.090 263 F CA -1.747 56.226 58.000 -0.045 0.000 1.235 263 F CB 0.724 39.706 39.000 -0.029 0.000 1.119 263 F HN 0.409 nan 8.300 nan 0.000 0.562 264 P HA -0.078 nan 4.420 nan 0.000 0.238 264 P C -0.142 177.109 177.300 -0.082 0.000 1.434 264 P CA 0.649 63.534 63.100 -0.358 0.000 1.292 264 P CB -0.650 30.787 31.700 -0.439 0.000 1.804 265 H N 0.000 119.055 119.070 -0.025 0.000 2.539 265 H HA 0.000 4.569 4.556 0.022 0.000 0.296 265 H CA 0.000 56.060 56.048 0.020 0.000 1.023 265 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 265 H HN 0.000 nan 8.280 nan 0.000 0.496