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 1c3h_1_C DATA FIRST_RESID 111 DATA SEQUENCE AYMYRSAFSV GLETRVTVPN VPIRFTKIFY NQQNHYDGST GKFYCNIPGL DATA SEQUENCE YYFSYHITVY MKDVKVSLFK KDKAVLFTYD QYQEKNVDQA SGSVLLHLEV DATA SEQUENCE GDQVWLQVYG DGDHNGLYAD NVNDSTFTGF LLYHDTN 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 111 A HA 0.000 nan 4.320 nan 0.000 0.244 111 A C 0.000 177.613 177.584 0.048 0.000 1.274 111 A CA 0.000 52.066 52.037 0.049 0.000 0.836 111 A CB 0.000 19.019 19.000 0.031 0.000 0.831 112 Y N 2.172 122.444 120.300 -0.047 0.000 2.993 112 Y HA 0.271 4.923 4.550 0.169 0.000 0.340 112 Y C 0.200 176.034 175.900 -0.109 0.000 1.273 112 Y CA 1.462 59.506 58.100 -0.093 0.000 1.545 112 Y CB 0.232 38.602 38.460 -0.150 0.000 1.275 112 Y HN 0.622 nan 8.280 nan 0.000 0.617 113 M N 5.901 124.812 119.600 -1.149 0.000 2.393 113 M HA 0.250 4.831 4.480 0.168 0.000 0.299 113 M C -1.650 173.941 176.300 -1.182 0.000 1.103 113 M CA -0.453 54.356 55.300 -0.819 0.000 0.910 113 M CB 1.718 34.106 32.600 -0.352 0.000 1.659 113 M HN 0.455 nan 8.290 nan 0.000 0.445 114 Y N 3.073 123.050 120.300 -0.539 0.000 2.680 114 Y HA 0.262 4.911 4.550 0.167 0.000 0.356 114 Y C 0.090 175.899 175.900 -0.152 0.000 1.122 114 Y CA 0.499 58.428 58.100 -0.284 0.000 1.509 114 Y CB -0.062 38.206 38.460 -0.321 0.000 1.245 114 Y HN 0.407 nan 8.280 nan 0.000 0.513 115 R N 1.630 122.146 120.500 0.027 0.000 2.686 115 R HA 0.696 5.137 4.340 0.168 0.000 0.286 115 R C -0.950 175.528 176.300 0.296 0.000 0.969 115 R CA -0.974 55.192 56.100 0.109 0.000 0.898 115 R CB 2.214 32.531 30.300 0.028 0.000 1.183 115 R HN 0.418 nan 8.270 nan 0.000 0.456 116 S N 1.152 117.064 115.700 0.354 0.000 2.616 116 S HA 0.719 5.290 4.470 0.168 0.000 0.276 116 S C -1.896 173.027 174.600 0.538 0.000 1.159 116 S CA -0.372 58.198 58.200 0.616 0.000 1.000 116 S CB 1.343 65.074 63.200 0.885 0.000 1.117 116 S HN 0.794 nan 8.310 nan 0.000 0.464 117 A N 3.331 126.490 122.820 0.566 0.000 2.604 117 A HA 0.928 5.349 4.320 0.168 0.000 0.295 117 A C -1.484 176.466 177.584 0.610 0.000 1.067 117 A CA -0.710 51.581 52.037 0.425 0.000 0.683 117 A CB 1.033 20.147 19.000 0.189 0.000 1.281 117 A HN 1.826 nan 8.150 nan 0.000 0.407 118 F N -0.951 119.164 119.950 0.275 0.000 2.678 118 F HA 0.867 5.507 4.527 0.189 0.000 0.308 118 F C -0.703 175.149 175.800 0.086 0.000 1.118 118 F CA -0.657 57.501 58.000 0.264 0.000 0.959 118 F CB 1.488 40.621 39.000 0.221 0.000 1.305 118 F HN 0.732 nan 8.300 nan 0.000 0.443 119 S N 2.295 118.122 115.700 0.212 0.000 2.720 119 S HA 0.773 5.343 4.470 0.168 0.000 0.278 119 S C -1.463 173.342 174.600 0.340 0.000 1.172 119 S CA -0.259 57.993 58.200 0.087 0.000 1.019 119 S CB 1.078 64.336 63.200 0.097 0.000 1.049 119 S HN 1.682 nan 8.310 nan 0.000 0.483 120 V N 1.950 122.014 119.914 0.249 0.000 3.078 120 V HA 1.106 5.326 4.120 0.168 0.000 0.311 120 V C 0.185 176.478 176.094 0.332 0.000 1.138 120 V CA -0.207 62.242 62.300 0.248 0.000 1.007 120 V CB 1.355 33.122 31.823 -0.094 0.000 1.045 120 V HN 0.965 nan 8.190 nan 0.000 0.432 121 G N -0.134 108.930 108.800 0.440 0.000 2.921 121 G HA2 0.677 4.738 3.960 0.168 0.000 0.291 121 G HA3 0.677 4.738 3.960 0.168 0.000 0.291 121 G C -0.601 174.624 174.900 0.542 0.000 1.370 121 G CA -0.328 45.116 45.100 0.574 0.000 0.847 121 G HN 0.882 nan 8.290 nan 0.000 0.532 122 L N -2.194 119.309 121.223 0.467 0.000 2.713 122 L HA 0.388 4.829 4.340 0.168 0.000 0.223 122 L C 1.397 178.398 176.870 0.218 0.000 1.040 122 L CA 0.850 55.871 54.840 0.303 0.000 0.894 122 L CB 0.648 42.855 42.059 0.248 0.000 1.361 122 L HN 0.907 nan 8.230 nan 0.000 0.490 123 E N -0.016 120.329 120.200 0.242 0.000 4.129 123 E HA -0.222 4.229 4.350 0.168 0.000 0.354 123 E C 0.050 176.772 176.600 0.203 0.000 0.673 123 E CA 0.734 57.254 56.400 0.200 0.000 1.347 123 E CB -0.410 29.380 29.700 0.151 0.000 1.722 123 E HN 0.358 nan 8.360 nan 0.000 0.410 124 T N -2.487 112.202 114.554 0.226 0.000 2.751 124 T HA 0.135 4.586 4.350 0.168 0.000 0.473 124 T C -0.345 174.487 174.700 0.220 0.000 1.496 124 T CA 1.000 63.269 62.100 0.281 0.000 1.752 124 T CB -0.173 68.901 68.868 0.342 0.000 1.992 124 T HN 0.856 nan 8.240 nan 0.000 0.489 125 R N 0.660 121.317 120.500 0.262 0.000 1.988 125 R HA -0.008 4.432 4.340 0.168 0.000 0.178 125 R C -0.572 175.813 176.300 0.141 0.000 0.550 125 R CA 0.814 56.997 56.100 0.139 0.000 1.997 125 R CB -1.386 28.942 30.300 0.047 0.000 1.154 125 R HN 0.758 nan 8.270 nan 0.000 0.503 126 V N 3.347 123.358 119.914 0.162 0.000 2.568 126 V HA 0.079 4.300 4.120 0.168 0.000 0.270 126 V C 1.110 177.285 176.094 0.135 0.000 0.963 126 V CA 1.593 63.940 62.300 0.078 0.000 1.161 126 V CB -0.143 31.700 31.823 0.033 0.000 0.969 126 V HN 0.703 nan 8.190 nan 0.000 0.464 127 T N 0.426 115.019 114.554 0.066 0.000 3.073 127 T HA 0.165 4.616 4.350 0.168 0.000 0.264 127 T C 0.098 174.806 174.700 0.013 0.000 0.893 127 T CA -0.137 62.008 62.100 0.074 0.000 0.863 127 T CB 0.260 69.171 68.868 0.073 0.000 1.247 127 T HN 0.217 nan 8.240 nan 0.000 0.546 128 V N 5.463 125.360 119.914 -0.028 0.000 2.408 128 V HA 0.463 4.684 4.120 0.168 0.000 0.267 128 V C -1.974 174.073 176.094 -0.079 0.000 1.047 128 V CA -1.667 60.604 62.300 -0.048 0.000 0.937 128 V CB 0.944 32.727 31.823 -0.066 0.000 0.999 128 V HN 0.356 nan 8.190 nan 0.000 0.472 129 P HA 0.389 nan 4.420 nan 0.000 0.284 129 P C -0.018 177.228 177.300 -0.090 0.000 1.287 129 P CA -0.483 62.558 63.100 -0.099 0.000 0.824 129 P CB 0.816 32.514 31.700 -0.004 0.000 1.180 130 N N -3.251 115.363 118.700 -0.142 0.000 2.857 130 N HA -0.131 4.710 4.740 0.168 0.000 0.242 130 N C 0.297 175.766 175.510 -0.069 0.000 0.983 130 N CA 1.450 54.517 53.050 0.028 0.000 0.934 130 N CB -1.828 36.753 38.487 0.156 0.000 1.115 130 N HN 0.490 nan 8.380 nan 0.000 0.593 131 V N -3.823 115.996 119.914 -0.158 0.000 3.001 131 V HA 0.773 4.993 4.120 0.168 0.000 0.314 131 V C -2.633 173.326 176.094 -0.225 0.000 1.099 131 V CA -2.213 59.976 62.300 -0.185 0.000 0.989 131 V CB 2.255 33.983 31.823 -0.158 0.000 1.040 131 V HN -0.282 nan 8.190 nan 0.000 0.434 132 P HA 0.341 nan 4.420 nan 0.000 0.267 132 P C -0.248 176.934 177.300 -0.197 0.000 1.209 132 P CA 0.169 63.104 63.100 -0.275 0.000 0.763 132 P CB 0.185 31.513 31.700 -0.620 0.000 0.816 133 I N 4.525 124.990 120.570 -0.175 0.000 2.517 133 I HA 0.024 4.295 4.170 0.168 0.000 0.285 133 I C 1.261 177.165 176.117 -0.355 0.000 1.106 133 I CA 0.070 61.157 61.300 -0.355 0.000 1.402 133 I CB 0.122 37.792 38.000 -0.550 0.000 1.399 133 I HN 0.235 nan 8.210 nan 0.000 0.535 134 R N 6.489 126.823 120.500 -0.277 0.000 2.287 134 R HA 0.411 4.852 4.340 0.168 0.000 0.327 134 R C -1.295 174.982 176.300 -0.037 0.000 1.109 134 R CA -0.523 55.544 56.100 -0.054 0.000 1.013 134 R CB 0.006 30.290 30.300 -0.026 0.000 1.126 134 R HN 0.229 nan 8.270 nan 0.000 0.503 135 F N 1.827 121.970 119.950 0.320 0.000 2.456 135 F HA 0.143 4.779 4.527 0.182 0.000 0.358 135 F C 1.587 177.552 175.800 0.275 0.000 1.095 135 F CA -0.072 58.086 58.000 0.263 0.000 1.216 135 F CB 1.526 40.678 39.000 0.253 0.000 1.125 135 F HN 0.589 nan 8.300 nan 0.000 0.549 136 T N -1.774 112.970 114.554 0.316 0.000 2.975 136 T HA 0.115 4.566 4.350 0.168 0.000 0.257 136 T C 0.426 175.208 174.700 0.136 0.000 1.003 136 T CA -0.476 61.757 62.100 0.221 0.000 0.932 136 T CB -0.022 68.924 68.868 0.131 0.000 1.087 136 T HN 0.410 nan 8.240 nan 0.000 0.512 137 K N 1.629 122.094 120.400 0.107 0.000 2.284 137 K HA 0.416 4.837 4.320 0.168 0.000 0.287 137 K C -1.191 175.298 176.600 -0.186 0.000 1.081 137 K CA -0.698 55.541 56.287 -0.080 0.000 0.910 137 K CB 0.112 32.540 32.500 -0.121 0.000 1.088 137 K HN 0.095 nan 8.250 nan 0.000 0.478 138 I N 6.119 126.582 120.570 -0.180 0.000 2.297 138 I HA 0.121 4.392 4.170 0.168 0.000 0.291 138 I C 0.195 176.192 176.117 -0.200 0.000 1.033 138 I CA -0.073 61.165 61.300 -0.103 0.000 1.253 138 I CB 0.663 38.675 38.000 0.020 0.000 1.396 138 I HN 0.661 nan 8.210 nan 0.000 0.476 139 F N 5.304 125.324 119.950 0.116 0.000 2.387 139 F HA 0.144 4.786 4.527 0.192 0.000 0.294 139 F C 0.345 176.265 175.800 0.200 0.000 1.093 139 F CA 0.253 58.326 58.000 0.122 0.000 1.420 139 F CB 0.073 39.129 39.000 0.093 0.000 1.086 139 F HN 0.328 nan 8.300 nan 0.000 0.531 140 Y N -0.164 120.267 120.300 0.218 0.000 2.409 140 Y HA 0.343 4.998 4.550 0.174 0.000 0.321 140 Y C -1.046 174.969 175.900 0.191 0.000 1.209 140 Y CA -1.512 56.681 58.100 0.155 0.000 1.086 140 Y CB 0.992 39.522 38.460 0.116 0.000 1.320 140 Y HN -0.083 nan 8.280 nan 0.000 0.440 141 N N 3.724 122.194 118.700 -0.382 0.000 2.542 141 N HA 0.026 4.867 4.740 0.168 0.000 0.253 141 N C 0.354 175.670 175.510 -0.323 0.000 1.461 141 N CA 0.139 53.119 53.050 -0.117 0.000 1.115 141 N CB 0.335 38.907 38.487 0.142 0.000 1.439 141 N HN 0.814 nan 8.380 nan 0.000 0.533 142 Q N 0.162 119.472 119.800 -0.817 0.000 2.133 142 Q HA -0.152 4.289 4.340 0.168 0.000 0.208 142 Q C 0.960 176.830 176.000 -0.215 0.000 0.991 142 Q CA 2.140 57.656 55.803 -0.479 0.000 0.867 142 Q CB 0.187 28.647 28.738 -0.464 0.000 0.911 142 Q HN 0.438 nan 8.270 nan 0.000 0.417 143 Q N -0.280 119.402 119.800 -0.197 0.000 2.451 143 Q HA 0.128 4.569 4.340 0.168 0.000 0.206 143 Q C -0.354 175.451 176.000 -0.324 0.000 0.947 143 Q CA 0.634 56.239 55.803 -0.331 0.000 0.937 143 Q CB 0.219 28.538 28.738 -0.699 0.000 1.025 143 Q HN 0.477 nan 8.270 nan 0.000 0.511 144 N N -0.570 118.062 118.700 -0.113 0.000 2.725 144 N HA -0.220 4.621 4.740 0.168 0.000 0.249 144 N C -0.164 175.428 175.510 0.136 0.000 1.103 144 N CA 0.398 53.461 53.050 0.022 0.000 0.707 144 N CB -0.815 37.670 38.487 -0.004 0.000 1.043 144 N HN 0.328 nan 8.380 nan 0.000 0.553 145 H N -1.327 117.883 119.070 0.232 0.000 2.535 145 H HA 0.064 4.720 4.556 0.166 0.000 0.273 145 H C 0.197 175.658 175.328 0.221 0.000 0.983 145 H CA 0.553 56.724 56.048 0.204 0.000 1.238 145 H CB -0.002 29.977 29.762 0.362 0.000 1.412 145 H HN 0.518 nan 8.280 nan 0.000 0.562 146 Y N 1.450 121.919 120.300 0.282 0.000 2.334 146 Y HA 0.335 4.990 4.550 0.176 0.000 0.328 146 Y C -0.747 175.247 175.900 0.157 0.000 1.130 146 Y CA -1.360 56.811 58.100 0.118 0.000 1.163 146 Y CB 1.093 39.489 38.460 -0.107 0.000 1.207 146 Y HN -0.090 nan 8.280 nan 0.000 0.471 147 D N 3.493 123.461 120.400 -0.720 0.000 2.462 147 D HA 0.288 5.029 4.640 0.168 0.000 0.245 147 D C 0.858 176.769 176.300 -0.648 0.000 1.122 147 D CA -0.107 53.635 54.000 -0.430 0.000 0.864 147 D CB 1.221 41.962 40.800 -0.098 0.000 1.098 147 D HN 0.823 nan 8.370 nan 0.000 0.541 148 G N 1.938 110.580 108.800 -0.263 0.000 2.470 148 G HA2 -0.207 3.854 3.960 0.168 0.000 0.220 148 G HA3 -0.207 3.854 3.960 0.168 0.000 0.220 148 G C 1.343 176.237 174.900 -0.010 0.000 1.121 148 G CA 0.469 45.595 45.100 0.043 0.000 0.766 148 G HN 0.499 nan 8.290 nan 0.000 0.553 149 S N -0.039 115.624 115.700 -0.061 0.000 2.423 149 S HA -0.094 4.477 4.470 0.168 0.000 0.231 149 S C 2.498 177.049 174.600 -0.081 0.000 1.014 149 S CA 1.809 59.976 58.200 -0.056 0.000 0.965 149 S CB -0.124 63.040 63.200 -0.061 0.000 0.785 149 S HN 0.715 nan 8.310 nan 0.000 0.495 150 T N -3.150 111.337 114.554 -0.110 0.000 2.971 150 T HA 0.445 4.896 4.350 0.168 0.000 0.252 150 T C 1.419 176.020 174.700 -0.165 0.000 1.022 150 T CA 0.759 62.774 62.100 -0.141 0.000 0.980 150 T CB 0.382 69.185 68.868 -0.108 0.000 1.044 150 T HN 0.485 nan 8.240 nan 0.000 0.501 151 G N 1.732 110.459 108.800 -0.123 0.000 2.143 151 G HA2 -0.233 3.828 3.960 0.168 0.000 0.248 151 G HA3 -0.233 3.828 3.960 0.168 0.000 0.248 151 G C -0.169 174.829 174.900 0.163 0.000 0.991 151 G CA 0.310 45.470 45.100 0.099 0.000 0.689 151 G HN 0.695 nan 8.290 nan 0.000 0.522 152 K N -0.719 119.608 120.400 -0.122 0.000 2.203 152 K HA 0.652 5.072 4.320 0.168 0.000 0.251 152 K C -0.779 175.733 176.600 -0.146 0.000 0.944 152 K CA -1.041 55.201 56.287 -0.075 0.000 0.829 152 K CB 1.784 34.020 32.500 -0.439 0.000 1.125 152 K HN 0.114 nan 8.250 nan 0.000 0.430 153 F N 2.327 122.224 119.950 -0.088 0.000 2.404 153 F HA 0.353 4.990 4.527 0.184 0.000 0.339 153 F C -1.219 174.461 175.800 -0.200 0.000 1.105 153 F CA -0.619 57.329 58.000 -0.087 0.000 1.087 153 F CB 0.570 39.575 39.000 0.008 0.000 1.143 153 F HN 0.370 nan 8.300 nan 0.000 0.491 154 Y N 5.556 125.323 120.300 -0.889 0.000 2.328 154 Y HA 0.328 4.979 4.550 0.170 0.000 0.337 154 Y C 0.092 175.313 175.900 -1.132 0.000 0.966 154 Y CA -0.874 56.799 58.100 -0.712 0.000 1.136 154 Y CB 1.216 39.459 38.460 -0.361 0.000 1.170 154 Y HN 0.800 nan 8.280 nan 0.000 0.470 155 C N 4.127 123.031 119.300 -0.660 0.000 2.627 155 C HA 0.173 4.734 4.460 0.168 0.000 0.404 155 C C 0.770 175.623 174.990 -0.230 0.000 1.340 155 C CA -0.062 58.704 59.018 -0.420 0.000 1.758 155 C CB -1.304 26.353 27.740 -0.138 0.000 2.501 155 C HN 1.002 nan 8.230 nan 0.000 0.588 156 N N 3.506 122.046 118.700 -0.268 0.000 2.171 156 N HA 0.411 5.252 4.740 0.168 0.000 0.212 156 N C -0.864 174.679 175.510 0.055 0.000 1.184 156 N CA 0.113 53.065 53.050 -0.164 0.000 0.888 156 N CB 0.256 38.527 38.487 -0.361 0.000 1.038 156 N HN 0.676 nan 8.380 nan 0.000 0.517 157 I N 1.149 121.823 120.570 0.173 0.000 2.586 157 I HA 0.297 4.568 4.170 0.168 0.000 0.288 157 I C -2.609 173.710 176.117 0.336 0.000 1.147 157 I CA -2.128 59.335 61.300 0.272 0.000 1.047 157 I CB 2.988 41.179 38.000 0.318 0.000 1.244 157 I HN -0.227 nan 8.210 nan 0.000 0.429 158 P HA 0.386 nan 4.420 nan 0.000 0.276 158 P C -0.094 177.348 177.300 0.235 0.000 1.230 158 P CA 0.465 63.704 63.100 0.231 0.000 0.776 158 P CB 1.669 33.486 31.700 0.196 0.000 0.888 159 G N 2.016 110.846 108.800 0.049 0.000 2.333 159 G HA2 0.164 4.225 3.960 0.168 0.000 0.288 159 G HA3 0.164 4.225 3.960 0.168 0.000 0.288 159 G C -2.025 172.846 174.900 -0.049 0.000 1.286 159 G CA -0.785 44.327 45.100 0.020 0.000 0.865 159 G HN 0.567 nan 8.290 nan 0.000 0.506 160 L N 0.811 122.058 121.223 0.040 0.000 2.264 160 L HA 0.659 5.100 4.340 0.168 0.000 0.289 160 L C -0.944 175.846 176.870 -0.135 0.000 1.044 160 L CA -0.702 54.191 54.840 0.090 0.000 0.807 160 L CB 0.657 42.823 42.059 0.179 0.000 1.192 160 L HN 0.582 nan 8.230 nan 0.000 0.425 161 Y N 3.492 123.772 120.300 -0.033 0.000 2.487 161 Y HA 0.323 4.970 4.550 0.162 0.000 0.337 161 Y C -0.509 175.178 175.900 -0.355 0.000 1.076 161 Y CA -0.405 57.547 58.100 -0.247 0.000 1.115 161 Y CB 1.671 39.973 38.460 -0.264 0.000 1.235 161 Y HN 0.407 nan 8.280 nan 0.000 0.468 162 Y N 2.389 122.213 120.300 -0.794 0.000 2.377 162 Y HA 0.634 5.206 4.550 0.036 0.000 0.339 162 Y C -1.869 173.392 175.900 -1.065 0.000 1.011 162 Y CA -1.844 55.765 58.100 -0.819 0.000 1.093 162 Y CB 0.684 38.456 38.460 -1.146 0.000 1.201 162 Y HN 0.474 nan 8.280 nan 0.000 0.455 163 F N 3.096 122.491 119.950 -0.926 0.000 2.551 163 F HA 0.630 5.255 4.527 0.162 0.000 0.316 163 F C -0.194 175.147 175.800 -0.765 0.000 1.089 163 F CA -0.676 56.928 58.000 -0.659 0.000 0.915 163 F CB 2.344 41.211 39.000 -0.221 0.000 1.186 163 F HN 0.405 nan 8.300 nan 0.000 0.456 164 S N 2.517 118.049 115.700 -0.281 0.000 2.536 164 S HA 0.760 5.330 4.470 0.168 0.000 0.271 164 S C -1.921 172.659 174.600 -0.033 0.000 1.134 164 S CA -0.507 57.522 58.200 -0.285 0.000 0.897 164 S CB 0.956 64.008 63.200 -0.247 0.000 1.094 164 S HN 0.593 nan 8.310 nan 0.000 0.473 165 Y N 0.963 121.125 120.300 -0.231 0.000 2.571 165 Y HA 0.742 5.418 4.550 0.210 0.000 0.341 165 Y C -1.227 174.390 175.900 -0.471 0.000 1.076 165 Y CA -1.023 56.986 58.100 -0.151 0.000 1.029 165 Y CB 1.144 39.621 38.460 0.027 0.000 1.308 165 Y HN 0.642 nan 8.280 nan 0.000 0.461 166 H N 4.544 123.747 119.070 0.221 0.000 3.240 166 H HA 0.542 5.135 4.556 0.061 0.000 0.326 166 H C -1.094 174.354 175.328 0.199 0.000 1.015 166 H CA -0.550 55.576 56.048 0.130 0.000 1.504 166 H CB 2.000 31.782 29.762 0.034 0.000 1.754 166 H HN 0.944 nan 8.280 nan 0.000 0.505 167 I N -0.687 120.060 120.570 0.293 0.000 2.892 167 I HA 0.644 4.915 4.170 0.168 0.000 0.306 167 I C -0.632 175.540 176.117 0.092 0.000 1.078 167 I CA -0.840 60.591 61.300 0.218 0.000 1.032 167 I CB 2.746 40.874 38.000 0.212 0.000 1.229 167 I HN 0.132 nan 8.210 nan 0.000 0.435 168 T N 3.885 118.452 114.554 0.021 0.000 2.791 168 T HA 0.541 4.992 4.350 0.168 0.000 0.288 168 T C -0.436 174.101 174.700 -0.271 0.000 0.999 168 T CA -0.409 61.597 62.100 -0.157 0.000 0.952 168 T CB 1.479 70.225 68.868 -0.203 0.000 0.938 168 T HN 0.411 nan 8.240 nan 0.000 0.444 169 V N 4.292 124.035 119.914 -0.286 0.000 2.417 169 V HA 0.347 4.568 4.120 0.168 0.000 0.291 169 V C -0.992 174.932 176.094 -0.284 0.000 1.024 169 V CA -0.924 61.248 62.300 -0.213 0.000 0.861 169 V CB 0.981 32.749 31.823 -0.092 0.000 0.985 169 V HN 0.815 nan 8.190 nan 0.000 0.436 170 Y N 6.866 127.207 120.300 0.069 0.000 2.751 170 Y HA 0.712 5.365 4.550 0.172 0.000 0.333 170 Y C 0.363 176.311 175.900 0.081 0.000 1.122 170 Y CA -0.469 57.687 58.100 0.093 0.000 1.367 170 Y CB 0.260 38.832 38.460 0.188 0.000 1.242 170 Y HN 0.742 nan 8.280 nan 0.000 0.505 171 M N -1.170 118.525 119.600 0.158 0.000 3.015 171 M HA 0.680 5.261 4.480 0.168 0.000 0.272 171 M C -1.271 175.088 176.300 0.098 0.000 1.085 171 M CA -1.188 54.190 55.300 0.130 0.000 0.795 171 M CB 0.826 33.491 32.600 0.108 0.000 1.632 171 M HN 0.103 nan 8.290 nan 0.000 0.535 172 K N 0.011 120.473 120.400 0.103 0.000 2.098 172 K HA 0.493 4.914 4.320 0.168 0.000 0.257 172 K C 0.016 176.680 176.600 0.106 0.000 0.999 172 K CA 0.267 56.609 56.287 0.092 0.000 0.924 172 K CB 0.292 32.849 32.500 0.095 0.000 1.028 172 K HN 0.960 nan 8.250 nan 0.000 0.466 173 D N 0.249 120.713 120.400 0.105 0.000 2.810 173 D HA -0.132 4.609 4.640 0.168 0.000 0.224 173 D C -0.429 175.998 176.300 0.211 0.000 1.222 173 D CA 0.812 54.914 54.000 0.170 0.000 0.698 173 D CB -1.337 39.584 40.800 0.201 0.000 0.961 173 D HN 0.421 nan 8.370 nan 0.000 0.403 174 V N 2.019 122.015 119.914 0.137 0.000 2.649 174 V HA 0.300 4.521 4.120 0.168 0.000 0.292 174 V C 0.944 177.162 176.094 0.207 0.000 1.055 174 V CA 0.165 62.543 62.300 0.130 0.000 1.023 174 V CB 1.595 33.440 31.823 0.037 0.000 0.992 174 V HN 0.186 nan 8.190 nan 0.000 0.480 175 K N 3.313 123.836 120.400 0.205 0.000 2.443 175 K HA 0.703 5.124 4.320 0.168 0.000 0.252 175 K C -1.524 175.027 176.600 -0.081 0.000 0.933 175 K CA -0.643 55.739 56.287 0.160 0.000 0.792 175 K CB 2.459 35.136 32.500 0.296 0.000 1.185 175 K HN 0.413 nan 8.250 nan 0.000 0.425 176 V N 1.752 121.514 119.914 -0.253 0.000 2.513 176 V HA 0.434 4.655 4.120 0.168 0.000 0.299 176 V C -0.475 175.362 176.094 -0.428 0.000 1.035 176 V CA -0.672 61.455 62.300 -0.289 0.000 0.889 176 V CB 1.776 33.488 31.823 -0.185 0.000 0.988 176 V HN 0.753 nan 8.190 nan 0.000 0.440 177 S N 4.881 120.414 115.700 -0.279 0.000 2.532 177 S HA 0.569 5.140 4.470 0.168 0.000 0.299 177 S C -0.904 173.630 174.600 -0.111 0.000 1.105 177 S CA -0.473 57.644 58.200 -0.139 0.000 1.018 177 S CB 1.635 64.994 63.200 0.265 0.000 1.021 177 S HN 0.626 nan 8.310 nan 0.000 0.483 178 L N 4.216 125.324 121.223 -0.190 0.000 2.264 178 L HA 0.590 5.030 4.340 0.168 0.000 0.289 178 L C -1.738 174.958 176.870 -0.291 0.000 1.044 178 L CA -0.263 54.422 54.840 -0.258 0.000 0.807 178 L CB 0.241 42.188 42.059 -0.186 0.000 1.192 178 L HN 0.561 nan 8.230 nan 0.000 0.425 179 F N 4.817 124.339 119.950 -0.712 0.000 2.422 179 F HA 0.474 5.100 4.527 0.165 0.000 0.333 179 F C 0.335 175.631 175.800 -0.839 0.000 1.095 179 F CA -0.490 56.958 58.000 -0.920 0.000 1.038 179 F CB 1.459 39.389 39.000 -1.784 0.000 1.156 179 F HN 0.351 nan 8.300 nan 0.000 0.483 180 K N 3.852 123.986 120.400 -0.443 0.000 2.507 180 K HA 0.386 4.807 4.320 0.168 0.000 0.252 180 K C -0.115 176.398 176.600 -0.145 0.000 0.943 180 K CA -0.399 55.730 56.287 -0.263 0.000 0.808 180 K CB 1.059 33.456 32.500 -0.171 0.000 1.142 180 K HN 0.745 nan 8.250 nan 0.000 0.426 181 K N 1.231 121.618 120.400 -0.021 0.000 11.134 181 K HA -0.275 4.146 4.320 0.168 0.000 0.527 181 K C 0.155 176.903 176.600 0.247 0.000 0.391 181 K CA 2.276 58.634 56.287 0.118 0.000 1.928 181 K CB -1.129 31.415 32.500 0.072 0.000 0.781 181 K HN 0.874 nan 8.250 nan 0.000 1.243 182 D N 0.384 120.895 120.400 0.185 0.000 2.475 182 D HA 0.098 4.839 4.640 0.168 0.000 0.306 182 D C -0.502 175.975 176.300 0.295 0.000 1.304 182 D CA 0.005 54.203 54.000 0.329 0.000 0.862 182 D CB 0.206 41.146 40.800 0.234 0.000 1.306 182 D HN 0.515 nan 8.370 nan 0.000 0.494 183 K N -0.156 120.261 120.400 0.030 0.000 2.482 183 K HA 0.803 5.224 4.320 0.168 0.000 0.257 183 K C -0.802 175.318 176.600 -0.800 0.000 0.969 183 K CA -1.141 54.993 56.287 -0.255 0.000 0.842 183 K CB 2.264 34.678 32.500 -0.144 0.000 1.359 183 K HN -0.055 nan 8.250 nan 0.000 0.441 184 A N 1.543 123.689 122.820 -1.123 0.000 2.491 184 A HA 0.181 4.602 4.320 0.168 0.000 0.261 184 A C 0.634 177.952 177.584 -0.443 0.000 1.101 184 A CA -0.491 50.927 52.037 -1.031 0.000 0.772 184 A CB 0.532 19.160 19.000 -0.620 0.000 1.043 184 A HN 0.677 nan 8.150 nan 0.000 0.501 185 V N 4.038 123.742 119.914 -0.350 0.000 3.263 185 V HA 0.272 4.493 4.120 0.168 0.000 0.248 185 V C 0.266 176.306 176.094 -0.091 0.000 1.145 185 V CA 0.714 62.906 62.300 -0.180 0.000 1.107 185 V CB 0.030 31.759 31.823 -0.156 0.000 0.797 185 V HN 0.721 nan 8.190 nan 0.000 0.467 186 L N 0.770 121.942 121.223 -0.085 0.000 2.385 186 L HA 0.556 4.997 4.340 0.168 0.000 0.273 186 L C -1.812 175.102 176.870 0.073 0.000 0.990 186 L CA -0.500 54.350 54.840 0.017 0.000 0.821 186 L CB 1.765 43.845 42.059 0.033 0.000 1.279 186 L HN 0.259 nan 8.230 nan 0.000 0.412 187 F N 2.968 122.913 119.950 -0.007 0.000 2.499 187 F HA 0.517 5.146 4.527 0.170 0.000 0.333 187 F C -0.296 175.558 175.800 0.089 0.000 1.138 187 F CA -0.170 57.848 58.000 0.030 0.000 0.945 187 F CB 1.844 40.842 39.000 -0.004 0.000 1.181 187 F HN 0.425 nan 8.300 nan 0.000 0.435 188 T N 5.777 120.290 114.554 -0.068 0.000 2.794 188 T HA 0.272 4.723 4.350 0.168 0.000 0.280 188 T C -1.668 173.109 174.700 0.129 0.000 0.987 188 T CA -0.256 61.895 62.100 0.085 0.000 0.993 188 T CB 0.826 69.746 68.868 0.086 0.000 0.939 188 T HN 0.440 nan 8.240 nan 0.000 0.449 189 Y N 2.988 123.356 120.300 0.113 0.000 2.592 189 Y HA 0.228 4.879 4.550 0.168 0.000 0.354 189 Y C -0.664 175.291 175.900 0.091 0.000 1.063 189 Y CA -1.440 56.739 58.100 0.130 0.000 1.205 189 Y CB 0.135 38.749 38.460 0.257 0.000 1.106 189 Y HN 0.556 nan 8.280 nan 0.000 0.649 190 D N 3.670 123.969 120.400 -0.169 0.000 2.479 190 D HA -0.015 4.726 4.640 0.168 0.000 0.257 190 D C 1.165 177.248 176.300 -0.362 0.000 1.230 190 D CA 0.976 54.865 54.000 -0.186 0.000 0.912 190 D CB 1.328 42.059 40.800 -0.115 0.000 1.130 190 D HN 0.862 nan 8.370 nan 0.000 0.515 191 Q N 1.667 121.320 119.800 -0.245 0.000 2.435 191 Q HA -0.045 4.396 4.340 0.168 0.000 0.207 191 Q C 1.360 177.280 176.000 -0.133 0.000 0.956 191 Q CA 1.138 56.812 55.803 -0.215 0.000 0.917 191 Q CB -0.855 27.849 28.738 -0.056 0.000 0.997 191 Q HN 0.745 nan 8.270 nan 0.000 0.497 192 Y N 0.651 120.886 120.300 -0.108 0.000 2.883 192 Y HA 0.562 5.213 4.550 0.168 0.000 0.385 192 Y C 0.393 176.251 175.900 -0.071 0.000 1.067 192 Y CA -0.807 57.253 58.100 -0.067 0.000 1.682 192 Y CB -0.673 37.762 38.460 -0.042 0.000 1.606 192 Y HN 0.533 nan 8.280 nan 0.000 0.508 193 Q N 2.086 121.831 119.800 -0.092 0.000 2.322 193 Q HA 0.509 4.950 4.340 0.168 0.000 0.256 193 Q C -0.008 175.970 176.000 -0.037 0.000 0.960 193 Q CA 0.175 55.934 55.803 -0.073 0.000 0.934 193 Q CB 1.217 29.898 28.738 -0.096 0.000 1.200 193 Q HN 0.848 nan 8.270 nan 0.000 0.435 194 E N 1.690 121.876 120.200 -0.024 0.000 2.183 194 E HA 0.603 5.054 4.350 0.168 0.000 0.271 194 E C 0.194 176.797 176.600 0.005 0.000 0.919 194 E CA -0.095 56.301 56.400 -0.007 0.000 0.781 194 E CB 1.156 30.852 29.700 -0.006 0.000 1.140 194 E HN 0.753 nan 8.360 nan 0.000 0.402 195 K N 0.475 120.884 120.400 0.016 0.000 1.462 195 K HA -0.221 4.200 4.320 0.168 0.000 0.669 195 K C 0.470 177.096 176.600 0.043 0.000 1.902 195 K CA 1.630 57.936 56.287 0.032 0.000 1.050 195 K CB -2.036 30.486 32.500 0.035 0.000 1.861 195 K HN 1.654 nan 8.250 nan 0.000 0.563 196 N N 0.003 118.745 118.700 0.070 0.000 2.455 196 N HA 0.423 5.264 4.740 0.168 0.000 0.258 196 N C -0.499 175.076 175.510 0.109 0.000 1.158 196 N CA -0.044 53.063 53.050 0.096 0.000 0.893 196 N CB 0.457 39.021 38.487 0.128 0.000 1.173 196 N HN 0.458 nan 8.380 nan 0.000 0.503 197 V N 0.575 120.517 119.914 0.046 0.000 2.623 197 V HA 0.271 4.492 4.120 0.168 0.000 0.304 197 V C -1.237 174.810 176.094 -0.078 0.000 1.054 197 V CA -0.759 61.520 62.300 -0.036 0.000 0.882 197 V CB 1.953 33.763 31.823 -0.021 0.000 1.002 197 V HN 0.222 nan 8.190 nan 0.000 0.424 198 D N 3.061 123.385 120.400 -0.126 0.000 2.649 198 D HA 0.451 5.192 4.640 0.168 0.000 0.249 198 D C -0.656 175.580 176.300 -0.105 0.000 1.112 198 D CA -0.343 53.602 54.000 -0.093 0.000 0.850 198 D CB 2.251 43.012 40.800 -0.065 0.000 1.399 198 D HN 0.574 nan 8.370 nan 0.000 0.503 199 Q N 2.764 122.525 119.800 -0.064 0.000 2.456 199 Q HA 0.663 5.104 4.340 0.168 0.000 0.252 199 Q C -1.602 174.407 176.000 0.015 0.000 1.042 199 Q CA -0.812 54.974 55.803 -0.029 0.000 0.766 199 Q CB 1.101 29.825 28.738 -0.024 0.000 1.196 199 Q HN 0.518 nan 8.270 nan 0.000 0.504 200 A N 2.548 125.399 122.820 0.052 0.000 2.325 200 A HA 0.855 5.276 4.320 0.168 0.000 0.333 200 A C -0.676 176.994 177.584 0.143 0.000 1.155 200 A CA -0.346 51.749 52.037 0.096 0.000 0.814 200 A CB 1.426 20.498 19.000 0.120 0.000 1.206 200 A HN 0.766 nan 8.150 nan 0.000 0.482 201 S N -0.024 115.679 115.700 0.005 0.000 2.579 201 S HA 0.932 5.503 4.470 0.168 0.000 0.272 201 S C -0.382 173.816 174.600 -0.670 0.000 1.141 201 S CA -0.122 57.859 58.200 -0.366 0.000 0.843 201 S CB 1.591 64.692 63.200 -0.165 0.000 1.122 201 S HN 2.290 nan 8.310 nan 0.000 0.468 202 G N 0.149 108.157 108.800 -1.320 0.000 2.547 202 G HA2 0.666 4.727 3.960 0.168 0.000 0.291 202 G HA3 0.666 4.727 3.960 0.168 0.000 0.291 202 G C -1.200 173.253 174.900 -0.745 0.000 1.471 202 G CA -0.137 44.441 45.100 -0.870 0.000 0.798 202 G HN 1.803 nan 8.290 nan 0.000 0.504 203 S N -1.741 113.745 115.700 -0.356 0.000 2.541 203 S HA 0.884 5.455 4.470 0.168 0.000 0.271 203 S C -1.295 173.192 174.600 -0.189 0.000 1.133 203 S CA -0.552 57.445 58.200 -0.339 0.000 0.876 203 S CB 1.950 65.009 63.200 -0.235 0.000 1.105 203 S HN 2.145 nan 8.310 nan 0.000 0.470 204 V N 1.671 121.436 119.914 -0.249 0.000 3.236 204 V HA 0.538 4.759 4.120 0.168 0.000 0.287 204 V C -2.051 174.036 176.094 -0.012 0.000 1.491 204 V CA -0.956 61.316 62.300 -0.047 0.000 1.037 204 V CB 2.022 33.857 31.823 0.020 0.000 1.160 204 V HN 1.062 nan 8.190 nan 0.000 0.453 205 L N 4.688 125.975 121.223 0.107 0.000 2.307 205 L HA 0.676 5.117 4.340 0.168 0.000 0.284 205 L C -1.007 175.974 176.870 0.186 0.000 1.023 205 L CA -0.502 54.431 54.840 0.155 0.000 0.810 205 L CB 1.602 43.755 42.059 0.157 0.000 1.231 205 L HN 0.460 nan 8.230 nan 0.000 0.423 206 L N 2.987 124.368 121.223 0.264 0.000 2.410 206 L HA 0.433 4.874 4.340 0.168 0.000 0.270 206 L C -0.454 176.612 176.870 0.327 0.000 0.983 206 L CA -0.746 54.257 54.840 0.271 0.000 0.822 206 L CB 2.027 44.242 42.059 0.260 0.000 1.285 206 L HN 0.549 nan 8.230 nan 0.000 0.409 207 H N 4.828 124.030 119.070 0.220 0.000 2.646 207 H HA 0.528 5.184 4.556 0.168 0.000 0.325 207 H C -1.451 174.025 175.328 0.247 0.000 1.075 207 H CA -0.065 56.129 56.048 0.245 0.000 1.421 207 H CB 1.122 30.986 29.762 0.170 0.000 1.461 207 H HN 0.458 nan 8.280 nan 0.000 0.525 208 L N 3.796 124.944 121.223 -0.125 0.000 2.354 208 L HA 0.365 4.806 4.340 0.168 0.000 0.264 208 L C -0.009 176.858 176.870 -0.006 0.000 1.008 208 L CA -1.023 53.841 54.840 0.039 0.000 0.819 208 L CB 2.250 44.345 42.059 0.059 0.000 1.339 208 L HN 0.551 nan 8.230 nan 0.000 0.420 209 E N 0.790 121.055 120.200 0.110 0.000 2.235 209 E HA 0.386 4.837 4.350 0.168 0.000 0.265 209 E C -0.813 175.846 176.600 0.099 0.000 0.940 209 E CA -0.871 55.610 56.400 0.136 0.000 0.819 209 E CB 2.612 32.407 29.700 0.158 0.000 1.206 209 E HN 0.153 nan 8.360 nan 0.000 0.409 210 V N 1.199 121.174 119.914 0.101 0.000 2.694 210 V HA 0.181 4.402 4.120 0.168 0.000 0.306 210 V C 1.515 177.643 176.094 0.056 0.000 1.054 210 V CA 1.947 64.288 62.300 0.070 0.000 1.161 210 V CB 0.310 32.180 31.823 0.078 0.000 0.916 210 V HN 1.045 nan 8.190 nan 0.000 0.490 211 G N 3.684 112.505 108.800 0.035 0.000 2.258 211 G HA2 -0.205 3.856 3.960 0.168 0.000 0.233 211 G HA3 -0.205 3.856 3.960 0.168 0.000 0.233 211 G C 0.009 174.948 174.900 0.064 0.000 1.006 211 G CA 0.063 45.199 45.100 0.060 0.000 0.620 211 G HN 0.685 nan 8.290 nan 0.000 0.511 212 D N 1.892 122.318 120.400 0.043 0.000 2.493 212 D HA 0.420 5.161 4.640 0.168 0.000 0.240 212 D C 0.795 177.098 176.300 0.005 0.000 1.142 212 D CA 0.744 54.772 54.000 0.046 0.000 0.872 212 D CB 0.584 41.417 40.800 0.055 0.000 1.173 212 D HN 0.561 nan 8.370 nan 0.000 0.467 213 Q N 0.450 120.279 119.800 0.049 0.000 2.266 213 Q HA 0.681 5.122 4.340 0.168 0.000 0.261 213 Q C -0.971 175.113 176.000 0.141 0.000 0.985 213 Q CA -0.922 54.903 55.803 0.037 0.000 0.873 213 Q CB 2.393 31.198 28.738 0.112 0.000 1.306 213 Q HN 0.166 nan 8.270 nan 0.000 0.447 214 V N 2.226 122.269 119.914 0.216 0.000 2.686 214 V HA 0.672 4.893 4.120 0.168 0.000 0.306 214 V C -1.323 175.006 176.094 0.391 0.000 1.065 214 V CA -0.724 61.636 62.300 0.099 0.000 0.894 214 V CB 1.130 32.890 31.823 -0.106 0.000 1.004 214 V HN 0.922 nan 8.190 nan 0.000 0.424 215 W N 3.919 125.263 121.300 0.073 0.000 2.959 215 W HA 0.840 5.602 4.660 0.169 0.000 0.358 215 W C -2.568 173.828 176.519 -0.205 0.000 1.228 215 W CA -1.146 56.202 57.345 0.006 0.000 1.183 215 W CB 1.004 30.443 29.460 -0.035 0.000 1.467 215 W HN 0.437 nan 8.180 nan 0.000 0.578 216 L N 1.867 123.021 121.223 -0.115 0.000 2.334 216 L HA 0.601 5.042 4.340 0.168 0.000 0.273 216 L C -0.198 176.625 176.870 -0.078 0.000 1.013 216 L CA -0.956 53.712 54.840 -0.287 0.000 0.816 216 L CB 1.915 43.676 42.059 -0.497 0.000 1.278 216 L HN 0.597 nan 8.230 nan 0.000 0.431 217 Q N 1.386 121.073 119.800 -0.188 0.000 2.345 217 Q HA 0.608 5.049 4.340 0.168 0.000 0.275 217 Q C -1.422 174.281 176.000 -0.495 0.000 1.063 217 Q CA -0.651 54.973 55.803 -0.298 0.000 0.819 217 Q CB 3.540 32.084 28.738 -0.325 0.000 1.356 217 Q HN 0.501 nan 8.270 nan 0.000 0.418 218 V N -0.914 118.647 119.914 -0.588 0.000 2.919 218 V HA 0.738 4.959 4.120 0.168 0.000 0.316 218 V C -1.539 174.092 176.094 -0.772 0.000 1.077 218 V CA -0.509 61.464 62.300 -0.545 0.000 0.977 218 V CB 1.473 33.140 31.823 -0.259 0.000 1.039 218 V HN 0.678 nan 8.190 nan 0.000 0.441 219 Y N 1.315 121.617 120.300 0.004 0.000 2.492 219 Y HA 0.964 5.615 4.550 0.168 0.000 0.346 219 Y C 0.575 176.514 175.900 0.065 0.000 0.997 219 Y CA 0.123 58.251 58.100 0.046 0.000 1.025 219 Y CB 2.416 40.926 38.460 0.083 0.000 1.263 219 Y HN 1.335 nan 8.280 nan 0.000 0.454 220 G N -0.491 108.437 108.800 0.213 0.000 2.324 220 G HA2 0.425 4.486 3.960 0.168 0.000 0.293 220 G HA3 0.425 4.486 3.960 0.168 0.000 0.293 220 G C -2.194 172.783 174.900 0.128 0.000 1.297 220 G CA -0.267 44.930 45.100 0.162 0.000 0.853 220 G HN 0.711 nan 8.290 nan 0.000 0.535 221 D N -1.029 119.442 120.400 0.118 0.000 2.256 221 D HA 0.685 5.426 4.640 0.168 0.000 0.240 221 D C 0.823 177.187 176.300 0.106 0.000 1.062 221 D CA 0.128 54.194 54.000 0.109 0.000 0.832 221 D CB 1.629 42.499 40.800 0.116 0.000 1.135 221 D HN 1.628 nan 8.370 nan 0.000 0.484 222 G N -0.155 108.699 108.800 0.089 0.000 3.695 222 G HA2 0.189 4.250 3.960 0.168 0.000 0.277 222 G HA3 0.189 4.250 3.960 0.168 0.000 0.277 222 G C 0.272 175.204 174.900 0.054 0.000 1.001 222 G CA -0.075 45.075 45.100 0.083 0.000 0.837 222 G HN 0.531 nan 8.290 nan 0.000 0.492 223 D N 0.515 120.943 120.400 0.047 0.000 2.328 223 D HA 0.066 4.807 4.640 0.168 0.000 0.226 223 D C 0.023 176.229 176.300 -0.156 0.000 1.066 223 D CA 0.359 54.335 54.000 -0.041 0.000 0.861 223 D CB 0.402 41.182 40.800 -0.033 0.000 0.912 223 D HN 0.298 nan 8.370 nan 0.000 0.521 224 H N 0.730 119.825 119.070 0.042 0.000 3.186 224 H HA 0.152 4.809 4.556 0.168 0.000 0.219 224 H C -0.393 174.967 175.328 0.052 0.000 1.393 224 H CA -0.418 55.655 56.048 0.041 0.000 1.183 224 H CB 0.049 29.835 29.762 0.040 0.000 2.346 224 H HN -0.047 nan 8.280 nan 0.000 0.535 225 N N 0.395 119.174 118.700 0.132 0.000 2.499 225 N HA 0.154 4.995 4.740 0.168 0.000 0.281 225 N C 1.150 176.728 175.510 0.114 0.000 1.098 225 N CA 0.148 53.277 53.050 0.130 0.000 0.979 225 N CB 1.994 40.558 38.487 0.128 0.000 1.121 225 N HN 0.400 nan 8.380 nan 0.000 0.466 226 G N 0.692 109.561 108.800 0.115 0.000 2.467 226 G HA2 0.125 4.186 3.960 0.168 0.000 0.243 226 G HA3 0.125 4.186 3.960 0.168 0.000 0.243 226 G C -0.203 174.751 174.900 0.090 0.000 1.521 226 G CA -0.120 45.035 45.100 0.093 0.000 1.055 226 G HN 0.439 nan 8.290 nan 0.000 0.553 227 L N -0.749 120.520 121.223 0.077 0.000 2.292 227 L HA 0.489 4.930 4.340 0.168 0.000 0.284 227 L C 0.252 177.184 176.870 0.103 0.000 1.065 227 L CA -0.913 53.975 54.840 0.081 0.000 0.806 227 L CB 0.783 42.874 42.059 0.055 0.000 1.175 227 L HN 0.499 nan 8.230 nan 0.000 0.431 228 Y N 4.183 124.448 120.300 -0.058 0.000 2.695 228 Y HA 0.468 5.119 4.550 0.168 0.000 0.485 228 Y C 0.748 176.606 175.900 -0.071 0.000 1.363 228 Y CA 0.646 58.679 58.100 -0.111 0.000 2.129 228 Y CB 0.283 38.653 38.460 -0.151 0.000 1.790 228 Y HN 0.827 nan 8.280 nan 0.000 0.690 229 A N -0.857 121.875 122.820 -0.146 0.000 2.438 229 A HA 0.222 4.643 4.320 0.168 0.000 0.301 229 A C 0.502 178.049 177.584 -0.062 0.000 1.101 229 A CA -0.060 51.915 52.037 -0.104 0.000 0.621 229 A CB -0.512 18.397 19.000 -0.151 0.000 1.350 229 A HN 0.632 nan 8.150 nan 0.000 0.496 230 D N 0.589 120.971 120.400 -0.030 0.000 2.156 230 D HA -0.274 4.467 4.640 0.168 0.000 0.190 230 D C 0.936 177.242 176.300 0.010 0.000 0.998 230 D CA 2.212 56.216 54.000 0.007 0.000 0.842 230 D CB -0.365 40.440 40.800 0.008 0.000 0.974 230 D HN 0.946 nan 8.370 nan 0.000 0.447 231 N N -0.433 118.253 118.700 -0.022 0.000 2.565 231 N HA -0.287 4.554 4.740 0.168 0.000 0.211 231 N C 0.046 175.595 175.510 0.065 0.000 0.643 231 N CA 2.441 55.499 53.050 0.014 0.000 1.644 231 N CB -1.085 37.421 38.487 0.032 0.000 1.614 231 N HN 0.468 nan 8.380 nan 0.000 0.371 232 V N 0.510 120.480 119.914 0.093 0.000 5.616 232 V HA -0.237 3.984 4.120 0.168 0.000 0.301 232 V C 0.097 176.253 176.094 0.103 0.000 0.564 232 V CA 1.475 63.832 62.300 0.096 0.000 0.653 232 V CB -1.914 29.952 31.823 0.071 0.000 0.372 232 V HN 0.684 nan 8.190 nan 0.000 1.029 233 N N 1.406 120.185 118.700 0.131 0.000 2.479 233 N HA 0.207 5.048 4.740 0.168 0.000 0.261 233 N C -0.605 175.001 175.510 0.161 0.000 0.979 233 N CA -0.621 52.505 53.050 0.128 0.000 0.930 233 N CB 1.547 40.106 38.487 0.120 0.000 1.172 233 N HN 0.369 nan 8.380 nan 0.000 0.499 234 D N 1.683 122.178 120.400 0.159 0.000 2.417 234 D HA 0.067 4.808 4.640 0.168 0.000 0.250 234 D C -0.342 176.083 176.300 0.209 0.000 1.166 234 D CA 0.664 54.791 54.000 0.212 0.000 0.881 234 D CB 0.969 41.905 40.800 0.228 0.000 1.164 234 D HN 0.283 nan 8.370 nan 0.000 0.467 235 S N 0.819 116.687 115.700 0.281 0.000 2.475 235 S HA 0.571 5.142 4.470 0.168 0.000 0.298 235 S C 0.229 175.050 174.600 0.368 0.000 1.119 235 S CA -0.765 57.624 58.200 0.316 0.000 1.085 235 S CB 1.517 64.932 63.200 0.358 0.000 1.028 235 S HN 0.549 nan 8.310 nan 0.000 0.489 236 T N 0.307 115.031 114.554 0.283 0.000 2.906 236 T HA 0.779 5.230 4.350 0.168 0.000 0.295 236 T C -1.326 173.415 174.700 0.068 0.000 1.061 236 T CA -0.706 61.488 62.100 0.157 0.000 1.000 236 T CB 1.410 70.321 68.868 0.071 0.000 1.103 236 T HN 0.334 nan 8.240 nan 0.000 0.486 237 F N 1.555 121.285 119.950 -0.367 0.000 2.579 237 F HA 0.672 5.293 4.527 0.157 0.000 0.325 237 F C -1.008 174.688 175.800 -0.174 0.000 1.162 237 F CA -0.625 57.179 58.000 -0.326 0.000 0.946 237 F CB 1.732 40.227 39.000 -0.840 0.000 1.211 237 F HN 0.868 nan 8.300 nan 0.000 0.447 238 T N 3.586 117.893 114.554 -0.413 0.000 2.907 238 T HA 0.901 5.351 4.350 0.168 0.000 0.292 238 T C -0.544 173.457 174.700 -1.165 0.000 1.043 238 T CA -0.841 60.761 62.100 -0.830 0.000 1.003 238 T CB 1.907 70.559 68.868 -0.360 0.000 1.084 238 T HN 0.934 nan 8.240 nan 0.000 0.483 239 G N 1.398 109.229 108.800 -1.614 0.000 2.732 239 G HA2 0.674 4.735 3.960 0.168 0.000 0.296 239 G HA3 0.674 4.735 3.960 0.168 0.000 0.296 239 G C -1.839 172.535 174.900 -0.877 0.000 1.448 239 G CA -0.856 43.342 45.100 -1.503 0.000 0.911 239 G HN 0.714 nan 8.290 nan 0.000 0.528 240 F N 0.021 119.608 119.950 -0.605 0.000 2.654 240 F HA 0.740 5.343 4.527 0.126 0.000 0.308 240 F C -1.227 174.395 175.800 -0.296 0.000 1.108 240 F CA -1.754 56.072 58.000 -0.290 0.000 0.957 240 F CB 1.506 40.347 39.000 -0.265 0.000 1.309 240 F HN 0.532 nan 8.300 nan 0.000 0.446 241 L N 3.739 124.906 121.223 -0.092 0.000 2.410 241 L HA 0.329 4.770 4.340 0.168 0.000 0.273 241 L C -0.125 176.623 176.870 -0.204 0.000 1.144 241 L CA 0.117 54.600 54.840 -0.595 0.000 0.863 241 L CB 0.818 42.626 42.059 -0.418 0.000 1.140 241 L HN 0.984 nan 8.230 nan 0.000 0.463 242 L N 4.428 125.459 121.223 -0.319 0.000 2.187 242 L HA 0.186 4.627 4.340 0.168 0.000 0.197 242 L C -0.417 176.270 176.870 -0.305 0.000 1.090 242 L CA 0.221 54.864 54.840 -0.329 0.000 0.781 242 L CB 0.230 41.951 42.059 -0.563 0.000 0.956 242 L HN 0.526 nan 8.230 nan 0.000 0.463 243 Y N -0.655 119.613 120.300 -0.054 0.000 2.361 243 Y HA 0.312 4.969 4.550 0.179 0.000 0.337 243 Y C -0.097 175.822 175.900 0.030 0.000 0.965 243 Y CA -1.298 56.804 58.100 0.003 0.000 1.091 243 Y CB 0.454 38.929 38.460 0.025 0.000 1.182 243 Y HN 0.056 nan 8.280 nan 0.000 0.450 244 H N 2.962 122.094 119.070 0.103 0.000 2.652 244 H HA 0.136 4.793 4.556 0.167 0.000 0.349 244 H C -0.676 174.662 175.328 0.017 0.000 1.099 244 H CA -0.687 55.361 56.048 0.000 0.000 1.417 244 H CB 0.854 30.570 29.762 -0.077 0.000 1.457 244 H HN 0.664 nan 8.280 nan 0.000 0.568 245 D N 2.942 123.276 120.400 -0.109 0.000 2.382 245 D HA -0.021 4.720 4.640 0.168 0.000 0.240 245 D C 1.048 177.137 176.300 -0.351 0.000 1.146 245 D CA 0.300 54.216 54.000 -0.141 0.000 0.897 245 D CB 1.012 41.839 40.800 0.045 0.000 1.197 245 D HN 0.725 nan 8.370 nan 0.000 0.432 246 T N 2.251 116.710 114.554 -0.158 0.000 1.595 246 T HA -0.337 4.114 4.350 0.168 0.000 0.080 246 T C 0.726 175.317 174.700 -0.182 0.000 1.869 246 T CA 1.343 63.361 62.100 -0.136 0.000 0.758 246 T CB -0.759 68.061 68.868 -0.080 0.000 0.789 246 T HN 0.753 nan 8.240 nan 0.000 0.384 247 N N 0.000 118.617 118.700 -0.139 0.000 1.763 247 N HA 0.000 4.841 4.740 0.168 0.000 0.220 247 N CA 0.000 52.995 53.050 -0.092 0.000 0.885 247 N CB 0.000 38.414 38.487 -0.121 0.000 1.341 247 N HN 0.000 nan 8.380 nan 0.000 0.667