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 2x78_1_A DATA FIRST_RESID 119 DATA SEQUENCE QKPFDKFFID YIGPLPPSQG YLYVLVVVDG MTGFTWLYPT KAPSTSATVK DATA SEQUENCE SLNVLTSIAI PRVIHSDQGA AFTSSTFAEW AKERGIHLEF STXXXXXXXS DATA SEQUENCE KVERKNSDIK RLLTKLLVGR PTKWYDLLPV VQLALNNTYS PVLKYTPHQL DATA SEQUENCE LFGIXXXXXX XXXDTLDLTR EEELSLLQEI RTSLYHP 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 119 Q HA 0.000 nan 4.340 nan 0.000 0.214 119 Q C 0.000 176.013 176.000 0.022 0.000 1.003 119 Q CA 0.000 55.815 55.803 0.020 0.000 1.022 119 Q CB 0.000 28.758 28.738 0.033 0.000 1.108 120 K N 3.030 123.444 120.400 0.024 0.000 2.221 120 K HA 0.646 4.966 4.320 -0.000 0.000 0.243 120 K C -2.610 174.035 176.600 0.076 0.000 0.968 120 K CA -2.050 54.255 56.287 0.031 0.000 0.846 120 K CB 1.444 33.950 32.500 0.009 0.000 1.141 120 K HN 0.295 nan 8.250 nan 0.000 0.434 121 P HA 0.010 nan 4.420 nan 0.000 0.268 121 P C -0.519 177.009 177.300 0.380 0.000 1.208 121 P CA 0.176 63.418 63.100 0.237 0.000 0.777 121 P CB 0.119 31.965 31.700 0.242 0.000 0.875 122 F N -1.160 118.843 119.950 0.089 0.000 2.656 122 F HA -0.243 4.284 4.527 0.000 0.000 0.381 122 F C 1.335 176.964 175.800 -0.285 0.000 0.603 122 F CA 1.094 59.026 58.000 -0.113 0.000 1.335 122 F CB -2.135 36.795 39.000 -0.117 0.000 1.836 122 F HN 0.290 nan 8.300 nan 0.000 0.290 123 D N 0.333 120.722 120.400 -0.018 0.000 2.097 123 D HA -0.057 4.583 4.640 -0.000 0.000 0.195 123 D C 1.107 177.305 176.300 -0.169 0.000 0.989 123 D CA 1.680 55.633 54.000 -0.079 0.000 0.827 123 D CB 0.070 40.856 40.800 -0.023 0.000 0.966 123 D HN 0.353 nan 8.370 nan 0.000 0.456 124 K N -0.242 120.067 120.400 -0.151 0.000 2.578 124 K HA 0.206 4.526 4.320 -0.000 0.000 0.250 124 K C -1.462 175.085 176.600 -0.089 0.000 0.955 124 K CA -0.523 55.642 56.287 -0.204 0.000 0.825 124 K CB 0.992 33.375 32.500 -0.196 0.000 1.151 124 K HN -0.286 nan 8.250 nan 0.000 0.432 125 F N 3.258 123.062 119.950 -0.243 0.000 2.397 125 F HA 0.477 5.004 4.527 -0.000 0.000 0.331 125 F C -0.152 175.439 175.800 -0.349 0.000 1.090 125 F CA -1.014 56.883 58.000 -0.172 0.000 1.065 125 F CB 0.770 39.704 39.000 -0.109 0.000 1.184 125 F HN 0.324 nan 8.300 nan 0.000 0.499 126 F N 3.942 123.998 119.950 0.178 0.000 2.402 126 F HA 0.508 5.035 4.527 -0.000 0.000 0.355 126 F C 0.246 176.043 175.800 -0.005 0.000 1.123 126 F CA -0.852 57.190 58.000 0.069 0.000 1.021 126 F CB 1.108 40.110 39.000 0.004 0.000 1.160 126 F HN 0.236 nan 8.300 nan 0.000 0.451 127 I N -0.118 120.468 120.570 0.026 0.000 2.562 127 I HA 0.857 5.027 4.170 -0.000 0.000 0.301 127 I C -1.290 174.673 176.117 -0.256 0.000 1.003 127 I CA -0.495 60.706 61.300 -0.164 0.000 1.127 127 I CB 2.219 40.027 38.000 -0.320 0.000 1.304 127 I HN 0.382 nan 8.210 nan 0.000 0.446 128 D N 2.456 122.778 120.400 -0.130 0.000 2.710 128 D HA 0.425 5.065 4.640 -0.000 0.000 0.276 128 D C -2.028 174.305 176.300 0.056 0.000 1.267 128 D CA -0.327 53.729 54.000 0.093 0.000 0.772 128 D CB 1.777 42.654 40.800 0.129 0.000 1.299 128 D HN 0.507 nan 8.370 nan 0.000 0.421 129 Y N 0.366 120.850 120.300 0.306 0.000 2.377 129 Y HA 0.592 5.142 4.550 -0.000 0.000 0.339 129 Y C 0.174 176.181 175.900 0.179 0.000 1.011 129 Y CA -0.524 57.717 58.100 0.235 0.000 1.093 129 Y CB 1.481 40.059 38.460 0.197 0.000 1.201 129 Y HN 0.188 nan 8.280 nan 0.000 0.455 130 I N 2.601 123.358 120.570 0.312 0.000 2.460 130 I HA 0.748 4.918 4.170 -0.000 0.000 0.298 130 I C 0.427 176.585 176.117 0.069 0.000 0.989 130 I CA -0.203 61.179 61.300 0.137 0.000 1.173 130 I CB 1.501 39.515 38.000 0.023 0.000 1.338 130 I HN 0.789 nan 8.210 nan 0.000 0.456 131 G N 6.044 114.778 108.800 -0.111 0.000 2.354 131 G HA2 0.009 3.969 3.960 -0.000 0.000 0.582 131 G HA3 0.009 3.969 3.960 -0.000 0.000 0.582 131 G C -3.169 171.487 174.900 -0.407 0.000 1.316 131 G CA -1.085 43.736 45.100 -0.465 0.000 0.995 131 G HN 0.437 nan 8.290 nan 0.000 0.573 132 P HA 0.608 nan 4.420 nan 0.000 0.274 132 P C -0.293 176.684 177.300 -0.538 0.000 1.231 132 P CA -0.208 62.332 63.100 -0.934 0.000 0.790 132 P CB 1.014 32.380 31.700 -0.557 0.000 0.951 133 L N 2.313 123.204 121.223 -0.554 0.000 2.303 133 L HA 0.490 4.830 4.340 -0.000 0.000 0.266 133 L C -2.318 174.441 176.870 -0.184 0.000 1.011 133 L CA -2.852 51.697 54.840 -0.485 0.000 0.818 133 L CB 1.703 43.124 42.059 -1.063 0.000 1.326 133 L HN 0.154 nan 8.230 nan 0.000 0.435 134 P HA 0.029 nan 4.420 nan 0.000 0.261 134 P C -2.418 175.059 177.300 0.296 0.000 1.183 134 P CA -0.592 62.578 63.100 0.116 0.000 0.761 134 P CB -0.342 31.441 31.700 0.139 0.000 0.785 135 P HA -0.021 nan 4.420 nan 0.000 0.266 135 P C -0.403 176.997 177.300 0.167 0.000 1.195 135 P CA 0.469 63.689 63.100 0.199 0.000 0.768 135 P CB 0.614 32.365 31.700 0.086 0.000 0.838 136 S N 2.616 118.378 115.700 0.103 0.000 2.733 136 S HA 0.151 4.621 4.470 -0.000 0.000 0.294 136 S C 0.156 174.633 174.600 -0.205 0.000 1.149 136 S CA -0.519 57.611 58.200 -0.117 0.000 1.034 136 S CB 0.230 63.210 63.200 -0.368 0.000 1.015 136 S HN 0.559 nan 8.310 nan 0.000 0.486 137 Q N 2.991 122.714 119.800 -0.128 0.000 2.372 137 Q HA -0.266 4.074 4.340 -0.000 0.000 0.333 137 Q C 0.896 176.833 176.000 -0.104 0.000 1.285 137 Q CA 1.580 57.330 55.803 -0.089 0.000 0.983 137 Q CB -2.513 26.187 28.738 -0.063 0.000 1.229 137 Q HN 1.884 nan 8.270 nan 0.000 0.442 138 G N -1.229 107.499 108.800 -0.120 0.000 2.241 138 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.244 138 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.244 138 G C -0.094 174.660 174.900 -0.244 0.000 0.998 138 G CA 0.166 45.140 45.100 -0.211 0.000 0.621 138 G HN 0.472 nan 8.290 nan 0.000 0.519 139 Y N -0.396 119.852 120.300 -0.087 0.000 2.309 139 Y HA 0.656 5.206 4.550 -0.000 0.000 0.327 139 Y C 1.417 177.522 175.900 0.341 0.000 1.172 139 Y CA 0.061 58.213 58.100 0.086 0.000 1.280 139 Y CB 1.240 39.645 38.460 -0.090 0.000 1.234 139 Y HN 0.040 nan 8.280 nan 0.000 0.512 140 L N 1.304 122.840 121.223 0.522 0.000 3.227 140 L HA 0.259 4.599 4.340 -0.000 0.000 0.287 140 L C -1.094 175.677 176.870 -0.166 0.000 1.161 140 L CA -0.015 54.950 54.840 0.209 0.000 1.048 140 L CB 0.577 42.691 42.059 0.090 0.000 1.541 140 L HN 0.524 nan 8.230 nan 0.000 0.590 141 Y N -0.988 119.438 120.300 0.209 0.000 2.570 141 Y HA 0.661 5.211 4.550 -0.000 0.000 0.345 141 Y C -0.412 175.668 175.900 0.300 0.000 1.014 141 Y CA -1.182 56.999 58.100 0.135 0.000 1.063 141 Y CB 2.094 40.614 38.460 0.101 0.000 1.272 141 Y HN -0.488 nan 8.280 nan 0.000 0.477 142 V N 3.237 123.400 119.914 0.416 0.000 2.483 142 V HA 0.300 4.420 4.120 -0.000 0.000 0.297 142 V C -0.936 175.366 176.094 0.346 0.000 1.027 142 V CA -0.798 61.735 62.300 0.387 0.000 0.855 142 V CB 1.670 33.631 31.823 0.229 0.000 0.995 142 V HN 0.552 nan 8.190 nan 0.000 0.424 143 L N 6.789 128.168 121.223 0.260 0.000 2.367 143 L HA 0.550 4.890 4.340 -0.000 0.000 0.275 143 L C -0.306 176.596 176.870 0.053 0.000 1.129 143 L CA 0.567 55.330 54.840 -0.128 0.000 0.839 143 L CB 1.235 43.185 42.059 -0.182 0.000 1.133 143 L HN 0.466 nan 8.230 nan 0.000 0.453 144 V N 6.161 126.062 119.914 -0.021 0.000 2.384 144 V HA 0.478 4.597 4.120 -0.000 0.000 0.287 144 V C -0.370 175.747 176.094 0.038 0.000 1.020 144 V CA -0.640 61.682 62.300 0.037 0.000 0.850 144 V CB 1.579 33.416 31.823 0.023 0.000 0.987 144 V HN 0.546 nan 8.190 nan 0.000 0.436 145 V N 5.705 125.683 119.914 0.106 0.000 2.444 145 V HA 0.515 4.635 4.120 -0.000 0.000 0.294 145 V C -0.309 175.874 176.094 0.148 0.000 1.022 145 V CA -0.580 61.760 62.300 0.068 0.000 0.850 145 V CB 1.911 33.705 31.823 -0.047 0.000 0.992 145 V HN 0.593 nan 8.190 nan 0.000 0.426 146 V N 3.490 123.490 119.914 0.144 0.000 2.409 146 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 146 V C -0.290 176.001 176.094 0.327 0.000 1.020 146 V CA -0.629 61.784 62.300 0.189 0.000 0.848 146 V CB 1.954 33.856 31.823 0.132 0.000 0.990 146 V HN 0.985 nan 8.190 nan 0.000 0.430 147 D N 3.689 124.290 120.400 0.335 0.000 2.348 147 D HA 0.344 4.984 4.640 -0.000 0.000 0.253 147 D C 1.368 177.883 176.300 0.359 0.000 1.161 147 D CA 0.650 54.913 54.000 0.438 0.000 0.876 147 D CB 1.822 42.871 40.800 0.415 0.000 1.160 147 D HN 0.578 nan 8.370 nan 0.000 0.459 148 G N 3.539 112.571 108.800 0.387 0.000 2.422 148 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 148 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 148 G C 1.291 176.330 174.900 0.230 0.000 1.146 148 G CA 1.341 46.680 45.100 0.398 0.000 0.769 148 G HN 0.645 nan 8.290 nan 0.000 0.547 149 M N 0.726 120.434 119.600 0.180 0.000 2.357 149 M HA 0.147 4.627 4.480 -0.000 0.000 0.266 149 M C 2.308 178.672 176.300 0.107 0.000 1.095 149 M CA 2.384 57.758 55.300 0.123 0.000 1.156 149 M CB -0.185 32.476 32.600 0.101 0.000 1.365 149 M HN 0.066 nan 8.290 nan 0.000 0.447 150 T N -3.378 111.251 114.554 0.126 0.000 3.044 150 T HA 0.438 4.788 4.350 -0.000 0.000 0.255 150 T C 1.746 176.508 174.700 0.104 0.000 1.073 150 T CA 0.605 62.769 62.100 0.108 0.000 1.125 150 T CB -0.435 68.498 68.868 0.108 0.000 0.908 150 T HN 0.916 nan 8.240 nan 0.000 0.480 151 G N 0.979 109.842 108.800 0.105 0.000 2.143 151 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.249 151 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.249 151 G C -0.113 174.788 174.900 0.002 0.000 0.981 151 G CA -0.011 45.116 45.100 0.046 0.000 0.665 151 G HN 0.661 nan 8.290 nan 0.000 0.528 152 F N 2.228 122.081 119.950 -0.162 0.000 2.484 152 F HA 0.536 5.063 4.527 0.000 0.000 0.360 152 F C 0.721 176.220 175.800 -0.502 0.000 1.101 152 F CA 0.894 58.663 58.000 -0.385 0.000 1.251 152 F CB 1.021 39.682 39.000 -0.564 0.000 1.132 152 F HN 0.009 nan 8.300 nan 0.000 0.570 153 T N 6.021 120.102 114.554 -0.788 0.000 2.807 153 T HA 0.267 4.617 4.350 -0.000 0.000 0.279 153 T C -1.051 173.301 174.700 -0.581 0.000 0.993 153 T CA -0.400 61.422 62.100 -0.464 0.000 0.970 153 T CB 0.713 69.383 68.868 -0.330 0.000 0.950 153 T HN 0.440 nan 8.240 nan 0.000 0.441 154 W N 3.671 124.888 121.300 -0.138 0.000 2.573 154 W HA 0.600 5.260 4.660 -0.000 0.000 0.326 154 W C -0.948 175.415 176.519 -0.262 0.000 1.049 154 W CA -0.896 56.339 57.345 -0.184 0.000 1.220 154 W CB 1.271 30.685 29.460 -0.077 0.000 1.373 154 W HN 0.316 nan 8.180 nan 0.000 0.507 155 L N 3.476 124.574 121.223 -0.207 0.000 2.362 155 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 155 L C -1.331 175.327 176.870 -0.354 0.000 0.998 155 L CA -1.048 53.698 54.840 -0.156 0.000 0.820 155 L CB 1.362 43.377 42.059 -0.073 0.000 1.270 155 L HN 0.276 nan 8.230 nan 0.000 0.415 156 Y N 3.033 123.417 120.300 0.140 0.000 2.338 156 Y HA 0.404 4.954 4.550 -0.000 0.000 0.333 156 Y C -2.261 173.782 175.900 0.239 0.000 0.968 156 Y CA -2.526 55.669 58.100 0.158 0.000 1.123 156 Y CB 1.778 40.320 38.460 0.137 0.000 1.165 156 Y HN 0.365 nan 8.280 nan 0.000 0.452 157 P HA 0.177 nan 4.420 nan 0.000 0.275 157 P C -0.337 177.330 177.300 0.611 0.000 1.227 157 P CA -0.057 63.333 63.100 0.483 0.000 0.781 157 P CB 1.654 33.498 31.700 0.241 0.000 0.906 158 T N -1.357 113.627 114.554 0.716 0.000 2.865 158 T HA 0.426 4.776 4.350 -0.000 0.000 0.294 158 T C 0.611 175.580 174.700 0.447 0.000 1.119 158 T CA -0.803 61.634 62.100 0.561 0.000 1.007 158 T CB 1.797 70.902 68.868 0.395 0.000 1.225 158 T HN 0.199 nan 8.240 nan 0.000 0.515 159 K N -0.091 120.393 120.400 0.140 0.000 2.361 159 K HA 0.598 4.918 4.320 -0.000 0.000 0.194 159 K C 0.484 177.109 176.600 0.041 0.000 1.032 159 K CA 0.168 56.467 56.287 0.020 0.000 1.048 159 K CB 0.644 33.044 32.500 -0.165 0.000 0.842 159 K HN 0.778 nan 8.250 nan 0.000 0.526 160 A N 1.416 124.163 122.820 -0.122 0.000 2.604 160 A HA 0.378 4.698 4.320 -0.000 0.000 0.295 160 A C -2.814 174.240 177.584 -0.883 0.000 1.067 160 A CA -1.194 50.546 52.037 -0.494 0.000 0.683 160 A CB 1.140 19.944 19.000 -0.327 0.000 1.281 160 A HN -0.158 nan 8.150 nan 0.000 0.407 161 P HA 0.185 nan 4.420 nan 0.000 0.214 161 P C -0.061 176.621 177.300 -1.030 0.000 1.826 161 P CA 0.181 62.184 63.100 -1.828 0.000 0.977 161 P CB -0.316 30.398 31.700 -1.643 0.000 1.930 162 S N -1.009 114.315 115.700 -0.627 0.000 2.654 162 S HA 0.296 4.766 4.470 -0.000 0.000 0.283 162 S C 1.381 175.831 174.600 -0.250 0.000 1.180 162 S CA -0.299 57.683 58.200 -0.363 0.000 1.021 162 S CB 0.508 63.557 63.200 -0.250 0.000 1.018 162 S HN 0.049 nan 8.310 nan 0.000 0.532 163 T N 1.792 116.214 114.554 -0.219 0.000 2.720 163 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 163 T C 2.040 176.680 174.700 -0.100 0.000 1.037 163 T CA 1.966 63.970 62.100 -0.160 0.000 1.144 163 T CB -0.607 68.228 68.868 -0.055 0.000 0.864 163 T HN 0.711 nan 8.240 nan 0.000 0.444 164 S N 0.838 116.487 115.700 -0.085 0.000 2.348 164 S HA -0.090 4.380 4.470 -0.000 0.000 0.221 164 S C 2.412 176.974 174.600 -0.062 0.000 1.033 164 S CA 1.406 59.568 58.200 -0.063 0.000 1.010 164 S CB -0.561 62.607 63.200 -0.053 0.000 0.891 164 S HN 0.532 nan 8.310 nan 0.000 0.442 165 A N 0.426 123.218 122.820 -0.045 0.000 1.933 165 A HA -0.046 4.274 4.320 -0.000 0.000 0.218 165 A C 2.358 179.942 177.584 -0.000 0.000 1.175 165 A CA 2.219 54.264 52.037 0.013 0.000 0.628 165 A CB -1.505 17.535 19.000 0.068 0.000 0.814 165 A HN 0.610 nan 8.150 nan 0.000 0.444 166 T N -0.388 114.164 114.554 -0.002 0.000 2.708 166 T HA -0.119 4.231 4.350 -0.000 0.000 0.266 166 T C 1.860 176.421 174.700 -0.232 0.000 1.037 166 T CA 1.576 63.632 62.100 -0.075 0.000 1.146 166 T CB -0.443 68.363 68.868 -0.103 0.000 0.865 166 T HN 0.144 nan 8.240 nan 0.000 0.435 167 V N 1.491 121.233 119.914 -0.287 0.000 2.343 167 V HA -0.173 3.947 4.120 -0.000 0.000 0.247 167 V C 2.464 178.352 176.094 -0.343 0.000 1.051 167 V CA 1.566 63.530 62.300 -0.560 0.000 1.036 167 V CB -0.477 31.043 31.823 -0.505 0.000 0.654 167 V HN 0.483 nan 8.190 nan 0.000 0.451 168 K N 0.095 120.387 120.400 -0.179 0.000 2.032 168 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 168 K C 2.362 178.871 176.600 -0.153 0.000 1.048 168 K CA 1.853 58.080 56.287 -0.100 0.000 0.927 168 K CB -0.341 32.138 32.500 -0.036 0.000 0.712 168 K HN 0.422 nan 8.250 nan 0.000 0.441 169 S N 1.475 117.015 115.700 -0.268 0.000 2.368 169 S HA -0.044 4.426 4.470 -0.000 0.000 0.224 169 S C 1.955 176.240 174.600 -0.526 0.000 1.029 169 S CA 0.936 58.779 58.200 -0.595 0.000 0.988 169 S CB -0.191 62.495 63.200 -0.857 0.000 0.838 169 S HN 0.183 nan 8.310 nan 0.000 0.462 170 L N 1.674 122.695 121.223 -0.337 0.000 2.217 170 L HA -0.048 4.292 4.340 -0.000 0.000 0.211 170 L C 2.077 179.007 176.870 0.101 0.000 1.107 170 L CA 0.610 55.372 54.840 -0.131 0.000 0.783 170 L CB -0.592 41.396 42.059 -0.118 0.000 0.919 170 L HN 0.259 nan 8.230 nan 0.000 0.442 171 N N -0.177 118.575 118.700 0.087 0.000 2.166 171 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 171 N C 1.906 177.487 175.510 0.118 0.000 1.019 171 N CA 1.048 54.223 53.050 0.209 0.000 0.856 171 N CB -0.289 38.310 38.487 0.188 0.000 0.993 171 N HN 0.079 nan 8.380 nan 0.000 0.426 172 V N 1.278 121.217 119.914 0.040 0.000 2.261 172 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 172 V C 2.363 178.502 176.094 0.076 0.000 1.047 172 V CA 1.160 63.496 62.300 0.060 0.000 1.015 172 V CB -0.505 31.355 31.823 0.062 0.000 0.642 172 V HN 0.191 nan 8.190 nan 0.000 0.446 173 L N 0.885 122.122 121.223 0.023 0.000 2.046 173 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 173 L C 2.640 179.600 176.870 0.150 0.000 1.077 173 L CA 2.755 57.593 54.840 -0.003 0.000 0.747 173 L CB -0.995 40.931 42.059 -0.221 0.000 0.896 173 L HN 0.618 nan 8.230 nan 0.000 0.432 174 T N -4.692 109.976 114.554 0.190 0.000 3.163 174 T HA -0.022 4.328 4.350 -0.000 0.000 0.260 174 T C 1.748 176.514 174.700 0.110 0.000 1.156 174 T CA 0.902 63.122 62.100 0.199 0.000 1.072 174 T CB -0.525 68.468 68.868 0.208 0.000 0.937 174 T HN 0.283 nan 8.240 nan 0.000 0.528 175 S N 1.161 116.920 115.700 0.099 0.000 2.474 175 S HA 0.089 4.559 4.470 -0.000 0.000 0.235 175 S C 1.726 176.343 174.600 0.029 0.000 0.997 175 S CA 0.431 58.667 58.200 0.060 0.000 0.949 175 S CB -0.265 62.977 63.200 0.070 0.000 0.766 175 S HN 0.462 nan 8.310 nan 0.000 0.517 176 I N 0.796 121.388 120.570 0.037 0.000 2.339 176 I HA 0.238 4.408 4.170 -0.000 0.000 0.245 176 I C 1.030 177.011 176.117 -0.226 0.000 1.096 176 I CA 0.626 61.892 61.300 -0.056 0.000 1.408 176 I CB -1.170 36.834 38.000 0.006 0.000 1.092 176 I HN 0.209 nan 8.210 nan 0.000 0.423 177 A N 0.313 123.007 122.820 -0.210 0.000 2.599 177 A HA 0.595 4.915 4.320 -0.000 0.000 0.294 177 A C -1.080 176.496 177.584 -0.013 0.000 1.055 177 A CA -0.533 51.336 52.037 -0.280 0.000 0.683 177 A CB 0.710 19.272 19.000 -0.730 0.000 1.278 177 A HN 0.050 nan 8.150 nan 0.000 0.412 178 I N 3.144 123.684 120.570 -0.050 0.000 2.312 178 I HA 0.348 4.518 4.170 -0.000 0.000 0.291 178 I C -1.910 174.159 176.117 -0.080 0.000 1.031 178 I CA -1.773 59.500 61.300 -0.045 0.000 1.293 178 I CB 1.604 39.543 38.000 -0.102 0.000 1.403 178 I HN 0.429 nan 8.210 nan 0.000 0.484 179 P HA 0.240 nan 4.420 nan 0.000 0.275 179 P C -0.060 177.094 177.300 -0.243 0.000 1.228 179 P CA -0.437 62.452 63.100 -0.352 0.000 0.786 179 P CB 1.194 32.357 31.700 -0.895 0.000 0.927 180 R N 0.951 121.329 120.500 -0.203 0.000 2.090 180 R HA 0.093 4.433 4.340 -0.000 0.000 0.228 180 R C 0.323 176.551 176.300 -0.119 0.000 1.110 180 R CA 1.134 57.150 56.100 -0.139 0.000 0.973 180 R CB -0.277 29.959 30.300 -0.108 0.000 0.869 180 R HN 0.324 nan 8.270 nan 0.000 0.440 181 V N 0.891 120.710 119.914 -0.157 0.000 2.638 181 V HA 0.378 4.498 4.120 -0.000 0.000 0.306 181 V C -0.667 175.325 176.094 -0.170 0.000 1.052 181 V CA -0.810 61.424 62.300 -0.109 0.000 0.885 181 V CB 2.370 34.152 31.823 -0.068 0.000 0.999 181 V HN 0.048 nan 8.190 nan 0.000 0.424 182 I N 4.478 124.967 120.570 -0.135 0.000 2.362 182 I HA 0.424 4.594 4.170 -0.000 0.000 0.289 182 I C -0.596 175.408 176.117 -0.188 0.000 0.994 182 I CA -0.463 60.777 61.300 -0.101 0.000 1.158 182 I CB 1.276 39.292 38.000 0.027 0.000 1.315 182 I HN 0.655 nan 8.210 nan 0.000 0.451 183 H N 6.429 125.304 119.070 -0.325 0.000 2.476 183 H HA 0.621 5.177 4.556 -0.000 0.000 0.328 183 H C -1.021 174.164 175.328 -0.238 0.000 1.073 183 H CA -0.236 55.615 56.048 -0.327 0.000 1.229 183 H CB 1.719 31.210 29.762 -0.451 0.000 1.432 183 H HN 0.695 nan 8.280 nan 0.000 0.477 184 S N 3.485 118.938 115.700 -0.412 0.000 2.720 184 S HA 0.333 4.803 4.470 -0.000 0.000 0.287 184 S C -0.501 174.059 174.600 -0.067 0.000 1.168 184 S CA -0.887 57.151 58.200 -0.270 0.000 0.832 184 S CB 2.220 65.033 63.200 -0.646 0.000 1.166 184 S HN 0.671 nan 8.310 nan 0.000 0.493 185 D N -0.126 120.376 120.400 0.170 0.000 2.430 185 D HA 0.214 4.854 4.640 -0.000 0.000 0.285 185 D C 0.430 176.984 176.300 0.423 0.000 1.210 185 D CA -0.281 53.891 54.000 0.286 0.000 1.080 185 D CB -0.047 40.912 40.800 0.264 0.000 1.134 185 D HN 0.493 nan 8.370 nan 0.000 0.562 186 Q N -0.638 119.340 119.800 0.297 0.000 2.320 186 Q HA 0.235 4.575 4.340 -0.000 0.000 0.201 186 Q C 0.738 176.835 176.000 0.162 0.000 0.910 186 Q CA -0.077 55.849 55.803 0.205 0.000 0.946 186 Q CB 0.166 28.954 28.738 0.083 0.000 1.062 186 Q HN 0.569 nan 8.270 nan 0.000 0.503 187 G N 0.677 109.611 108.800 0.224 0.000 2.464 187 G HA2 0.090 4.050 3.960 -0.000 0.000 0.231 187 G HA3 0.090 4.050 3.960 -0.000 0.000 0.231 187 G C 1.107 175.910 174.900 -0.161 0.000 1.267 187 G CA 0.379 45.477 45.100 -0.004 0.000 0.863 187 G HN 0.270 nan 8.290 nan 0.000 0.559 188 A N 2.356 125.046 122.820 -0.217 0.000 1.917 188 A HA 0.017 4.337 4.320 -0.000 0.000 0.219 188 A C 2.845 180.249 177.584 -0.299 0.000 1.182 188 A CA 2.729 54.639 52.037 -0.211 0.000 0.633 188 A CB -0.820 18.060 19.000 -0.199 0.000 0.819 188 A HN 1.593 nan 8.150 nan 0.000 0.448 189 A N -1.168 121.311 122.820 -0.568 0.000 1.940 189 A HA -0.021 4.299 4.320 -0.000 0.000 0.219 189 A C 1.778 179.024 177.584 -0.564 0.000 1.176 189 A CA 1.827 53.461 52.037 -0.672 0.000 0.631 189 A CB -0.655 17.786 19.000 -0.931 0.000 0.814 189 A HN 0.557 nan 8.150 nan 0.000 0.446 190 F N -0.346 119.529 119.950 -0.125 0.000 2.656 190 F HA 0.093 4.620 4.527 -0.000 0.000 0.291 190 F C 2.349 178.395 175.800 0.412 0.000 1.122 190 F CA 1.089 59.078 58.000 -0.020 0.000 1.427 190 F CB -0.879 38.179 39.000 0.098 0.000 1.125 190 F HN 0.231 nan 8.300 nan 0.000 0.583 191 T N -2.451 112.293 114.554 0.316 0.000 3.107 191 T HA 0.118 4.468 4.350 -0.000 0.000 0.249 191 T C 0.917 175.680 174.700 0.105 0.000 1.096 191 T CA 0.199 62.375 62.100 0.127 0.000 1.012 191 T CB -0.756 68.066 68.868 -0.077 0.000 0.977 191 T HN 0.139 nan 8.240 nan 0.000 0.527 192 S N 1.698 117.486 115.700 0.148 0.000 2.600 192 S HA 0.254 4.724 4.470 -0.000 0.000 0.265 192 S C 1.644 176.346 174.600 0.169 0.000 1.325 192 S CA -0.066 58.203 58.200 0.115 0.000 1.002 192 S CB 1.294 64.543 63.200 0.083 0.000 0.921 192 S HN 0.442 nan 8.310 nan 0.000 0.554 193 S N 1.204 116.971 115.700 0.111 0.000 2.414 193 S HA -0.088 4.382 4.470 -0.000 0.000 0.227 193 S C 1.709 176.391 174.600 0.137 0.000 1.022 193 S CA 1.063 59.328 58.200 0.108 0.000 0.958 193 S CB -1.525 61.712 63.200 0.063 0.000 0.797 193 S HN 0.806 nan 8.310 nan 0.000 0.493 194 T N 1.745 116.385 114.554 0.144 0.000 2.720 194 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 194 T C 1.269 176.131 174.700 0.271 0.000 1.037 194 T CA 1.620 63.821 62.100 0.169 0.000 1.144 194 T CB -0.587 68.362 68.868 0.134 0.000 0.864 194 T HN 0.454 nan 8.240 nan 0.000 0.444 195 F N 1.821 121.858 119.950 0.146 0.000 2.259 195 F HA 0.197 4.724 4.527 -0.000 0.000 0.298 195 F C 2.394 178.363 175.800 0.281 0.000 1.088 195 F CA 0.346 58.477 58.000 0.219 0.000 1.358 195 F CB -0.700 38.419 39.000 0.199 0.000 1.040 195 F HN 0.131 nan 8.300 nan 0.000 0.505 196 A N 0.089 123.042 122.820 0.221 0.000 1.877 196 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 196 A C 2.156 179.764 177.584 0.040 0.000 1.186 196 A CA 1.945 54.044 52.037 0.104 0.000 0.620 196 A CB -0.873 18.205 19.000 0.129 0.000 0.822 196 A HN 0.494 nan 8.150 nan 0.000 0.443 197 E N -1.717 118.532 120.200 0.081 0.000 2.077 197 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 197 E C 1.778 178.403 176.600 0.041 0.000 0.989 197 E CA 1.363 57.796 56.400 0.055 0.000 0.800 197 E CB -0.273 29.475 29.700 0.080 0.000 0.746 197 E HN 0.853 nan 8.360 nan 0.000 0.452 198 W N 1.499 122.748 121.300 -0.084 0.000 2.355 198 W HA -0.221 4.439 4.660 -0.000 0.000 0.309 198 W C 2.363 178.766 176.519 -0.193 0.000 1.206 198 W CA 2.220 59.496 57.345 -0.114 0.000 1.284 198 W CB -0.352 29.056 29.460 -0.086 0.000 1.145 198 W HN 0.025 nan 8.180 nan 0.000 0.502 199 A N 0.446 123.133 122.820 -0.222 0.000 1.877 199 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 199 A C 2.090 179.449 177.584 -0.376 0.000 1.186 199 A CA 1.988 53.754 52.037 -0.452 0.000 0.620 199 A CB -1.008 17.795 19.000 -0.329 0.000 0.822 199 A HN 0.370 nan 8.150 nan 0.000 0.443 200 K N -0.569 119.698 120.400 -0.223 0.000 2.057 200 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 200 K C 1.789 178.273 176.600 -0.193 0.000 1.049 200 K CA 1.431 57.621 56.287 -0.162 0.000 0.931 200 K CB -0.115 32.334 32.500 -0.086 0.000 0.714 200 K HN 0.382 nan 8.250 nan 0.000 0.440 201 E N 0.391 120.457 120.200 -0.222 0.000 2.209 201 E HA -0.173 4.177 4.350 -0.000 0.000 0.196 201 E C 1.887 178.307 176.600 -0.299 0.000 0.993 201 E CA 0.960 57.225 56.400 -0.224 0.000 0.819 201 E CB 0.043 29.624 29.700 -0.198 0.000 0.745 201 E HN 0.286 nan 8.360 nan 0.000 0.477 202 R N -0.867 119.357 120.500 -0.459 0.000 2.254 202 R HA 0.088 4.428 4.340 -0.000 0.000 0.195 202 R C 1.229 177.335 176.300 -0.323 0.000 0.957 202 R CA 0.757 56.572 56.100 -0.475 0.000 1.024 202 R CB 0.495 30.303 30.300 -0.819 0.000 0.952 202 R HN 0.247 nan 8.270 nan 0.000 0.484 203 G N 1.671 110.304 108.800 -0.277 0.000 2.130 203 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.216 203 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.216 203 G C 0.027 174.824 174.900 -0.171 0.000 0.999 203 G CA -0.292 44.697 45.100 -0.185 0.000 0.686 203 G HN 0.206 nan 8.290 nan 0.000 0.515 204 I N 1.363 121.799 120.570 -0.223 0.000 2.336 204 I HA 0.286 4.456 4.170 -0.000 0.000 0.292 204 I C 0.738 176.787 176.117 -0.113 0.000 0.991 204 I CA -0.999 60.193 61.300 -0.181 0.000 1.227 204 I CB 1.210 39.064 38.000 -0.243 0.000 1.366 204 I HN 0.170 nan 8.210 nan 0.000 0.466 205 H N 7.529 126.510 119.070 -0.149 0.000 2.800 205 H HA 0.295 4.851 4.556 -0.000 0.000 0.291 205 H C -0.902 174.341 175.328 -0.141 0.000 1.076 205 H CA -0.499 55.477 56.048 -0.120 0.000 1.452 205 H CB 0.760 30.465 29.762 -0.096 0.000 1.461 205 H HN 0.472 nan 8.280 nan 0.000 0.488 206 L N 6.089 126.991 121.223 -0.535 0.000 2.319 206 L HA 0.173 4.513 4.340 -0.000 0.000 0.280 206 L C 0.479 176.882 176.870 -0.778 0.000 1.099 206 L CA -0.072 54.436 54.840 -0.553 0.000 0.828 206 L CB 0.822 42.664 42.059 -0.363 0.000 1.150 206 L HN 0.695 nan 8.230 nan 0.000 0.442 207 E N 3.063 122.856 120.200 -0.679 0.000 2.288 207 E HA 0.613 4.963 4.350 -0.000 0.000 0.268 207 E C -1.596 174.552 176.600 -0.754 0.000 0.885 207 E CA -0.761 55.351 56.400 -0.479 0.000 0.767 207 E CB 1.950 31.599 29.700 -0.085 0.000 1.220 207 E HN 0.249 nan 8.360 nan 0.000 0.427 208 F N 1.134 120.967 119.950 -0.196 0.000 2.520 208 F HA 0.306 4.833 4.527 -0.000 0.000 0.322 208 F C 0.317 176.009 175.800 -0.180 0.000 1.103 208 F CA -0.882 56.991 58.000 -0.211 0.000 0.926 208 F CB 2.315 41.279 39.000 -0.061 0.000 1.154 208 F HN 0.542 nan 8.300 nan 0.000 0.453 209 S N 0.467 116.142 115.700 -0.041 0.000 2.576 209 S HA 0.594 5.064 4.470 -0.000 0.000 0.276 209 S C 0.005 174.698 174.600 0.154 0.000 1.339 209 S CA -0.534 57.747 58.200 0.136 0.000 1.039 209 S CB 1.012 64.382 63.200 0.282 0.000 0.902 209 S HN 0.733 nan 8.310 nan 0.000 0.516 219 K N 3.747 124.143 120.400 -0.006 0.000 2.152 219 K HA -0.015 4.305 4.320 -0.000 0.000 0.206 219 K C 1.291 177.864 176.600 -0.045 0.000 1.048 219 K CA 2.589 58.865 56.287 -0.019 0.000 0.933 219 K CB -0.452 32.048 32.500 -0.001 0.000 0.721 219 K HN 0.459 nan 8.250 nan 0.000 0.447 220 V N 1.259 121.151 119.914 -0.036 0.000 2.453 220 V HA -0.112 4.008 4.120 -0.000 0.000 0.247 220 V C 2.226 178.150 176.094 -0.284 0.000 1.048 220 V CA 1.735 63.989 62.300 -0.077 0.000 1.049 220 V CB -0.482 31.385 31.823 0.072 0.000 0.672 220 V HN 0.333 nan 8.190 nan 0.000 0.457 221 E N 0.456 120.519 120.200 -0.228 0.000 2.107 221 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 221 E C 2.352 178.798 176.600 -0.257 0.000 0.982 221 E CA 0.976 57.188 56.400 -0.314 0.000 0.809 221 E CB -0.100 29.518 29.700 -0.136 0.000 0.756 221 E HN 0.515 nan 8.360 nan 0.000 0.459 222 R N 1.181 121.584 120.500 -0.160 0.000 2.119 222 R HA -0.038 4.302 4.340 -0.000 0.000 0.222 222 R C 2.343 178.563 176.300 -0.132 0.000 1.088 222 R CA 0.828 56.857 56.100 -0.118 0.000 0.984 222 R CB 0.113 30.371 30.300 -0.070 0.000 0.884 222 R HN -0.070 nan 8.270 nan 0.000 0.447 223 K N 0.530 120.840 120.400 -0.151 0.000 2.026 223 K HA -0.216 4.104 4.320 -0.000 0.000 0.208 223 K C 1.751 178.242 176.600 -0.181 0.000 1.048 223 K CA 2.014 58.216 56.287 -0.141 0.000 0.929 223 K CB -0.229 32.199 32.500 -0.121 0.000 0.713 223 K HN 0.096 nan 8.250 nan 0.000 0.439 224 N N 0.240 118.762 118.700 -0.297 0.000 2.166 224 N HA -0.148 4.592 4.740 -0.000 0.000 0.186 224 N C 1.739 177.123 175.510 -0.209 0.000 1.019 224 N CA 1.728 54.580 53.050 -0.330 0.000 0.856 224 N CB -0.218 37.842 38.487 -0.711 0.000 0.993 224 N HN 0.096 nan 8.380 nan 0.000 0.426 225 S N -0.386 115.202 115.700 -0.187 0.000 2.368 225 S HA -0.080 4.390 4.470 -0.000 0.000 0.224 225 S C 1.238 175.789 174.600 -0.082 0.000 1.029 225 S CA 1.214 59.349 58.200 -0.109 0.000 0.988 225 S CB -0.455 62.691 63.200 -0.091 0.000 0.838 225 S HN 0.369 nan 8.310 nan 0.000 0.462 226 D N 1.167 121.514 120.400 -0.089 0.000 2.178 226 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 226 D C 1.883 178.136 176.300 -0.079 0.000 0.974 226 D CA 0.893 54.848 54.000 -0.075 0.000 0.841 226 D CB -0.290 40.466 40.800 -0.073 0.000 0.953 226 D HN 0.456 nan 8.370 nan 0.000 0.478 227 I N 0.985 121.499 120.570 -0.093 0.000 2.179 227 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 227 I C 2.548 178.622 176.117 -0.071 0.000 1.088 227 I CA 1.025 62.270 61.300 -0.090 0.000 1.357 227 I CB -0.186 37.754 38.000 -0.100 0.000 1.051 227 I HN -0.067 nan 8.210 nan 0.000 0.409 228 K N 0.852 121.216 120.400 -0.060 0.000 2.057 228 K HA -0.186 4.134 4.320 -0.000 0.000 0.207 228 K C 2.399 178.978 176.600 -0.036 0.000 1.049 228 K CA 1.219 57.485 56.287 -0.036 0.000 0.931 228 K CB 0.054 32.543 32.500 -0.018 0.000 0.714 228 K HN 0.147 nan 8.250 nan 0.000 0.440 229 R N 0.727 121.202 120.500 -0.041 0.000 2.073 229 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 229 R C 2.376 178.648 176.300 -0.047 0.000 1.134 229 R CA 0.901 56.978 56.100 -0.039 0.000 0.952 229 R CB -1.031 29.247 30.300 -0.038 0.000 0.850 229 R HN 0.249 nan 8.270 nan 0.000 0.433 230 L N 1.284 122.472 121.223 -0.058 0.000 2.017 230 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 230 L C 2.260 179.093 176.870 -0.062 0.000 1.073 230 L CA 1.524 56.324 54.840 -0.066 0.000 0.745 230 L CB -0.774 41.235 42.059 -0.083 0.000 0.894 230 L HN 0.090 nan 8.230 nan 0.000 0.432 231 L N -1.049 120.138 121.223 -0.060 0.000 2.013 231 L HA -0.280 4.060 4.340 -0.000 0.000 0.212 231 L C 2.352 179.195 176.870 -0.045 0.000 1.073 231 L CA 2.016 56.826 54.840 -0.050 0.000 0.753 231 L CB -1.032 41.000 42.059 -0.044 0.000 0.890 231 L HN 0.337 nan 8.230 nan 0.000 0.432 232 T N -0.824 113.703 114.554 -0.046 0.000 2.708 232 T HA -0.256 4.094 4.350 -0.000 0.000 0.266 232 T C 1.890 176.556 174.700 -0.057 0.000 1.037 232 T CA 1.492 63.559 62.100 -0.056 0.000 1.146 232 T CB -0.173 68.667 68.868 -0.047 0.000 0.865 232 T HN 0.251 nan 8.240 nan 0.000 0.435 233 K N 0.809 121.180 120.400 -0.048 0.000 2.044 233 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 233 K C 2.254 178.831 176.600 -0.038 0.000 1.049 233 K CA 1.355 57.616 56.287 -0.044 0.000 0.927 233 K CB -0.369 32.104 32.500 -0.046 0.000 0.713 233 K HN 0.319 nan 8.250 nan 0.000 0.443 234 L N 0.649 121.849 121.223 -0.037 0.000 2.056 234 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 234 L C 2.439 179.311 176.870 0.005 0.000 1.078 234 L CA 1.009 55.836 54.840 -0.022 0.000 0.749 234 L CB -0.364 41.678 42.059 -0.029 0.000 0.901 234 L HN 0.211 nan 8.230 nan 0.000 0.433 235 L N -1.357 119.863 121.223 -0.006 0.000 2.068 235 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 235 L C 2.517 179.362 176.870 -0.043 0.000 1.076 235 L CA 0.445 55.290 54.840 0.008 0.000 0.753 235 L CB -0.586 41.432 42.059 -0.068 0.000 0.910 235 L HN -0.030 nan 8.230 nan 0.000 0.439 236 V N 0.735 120.597 119.914 -0.088 0.000 2.392 236 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 236 V C 2.495 178.572 176.094 -0.028 0.000 1.059 236 V CA 2.034 64.283 62.300 -0.085 0.000 1.051 236 V CB -1.316 30.457 31.823 -0.083 0.000 0.658 236 V HN 0.605 nan 8.190 nan 0.000 0.455 237 G N -0.454 108.339 108.800 -0.012 0.000 2.708 237 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.210 237 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.210 237 G C 1.019 175.938 174.900 0.031 0.000 1.141 237 G CA 0.021 45.123 45.100 0.003 0.000 0.788 237 G HN 0.483 nan 8.290 nan 0.000 0.531 238 R N 0.064 120.604 120.500 0.067 0.000 2.681 238 R HA 0.207 4.547 4.340 -0.000 0.000 0.277 238 R C -1.632 174.790 176.300 0.203 0.000 1.563 238 R CA -1.297 54.872 56.100 0.116 0.000 1.673 238 R CB 1.675 32.054 30.300 0.131 0.000 1.258 238 R HN 0.081 nan 8.270 nan 0.000 0.650 239 P HA -0.171 nan 4.420 nan 0.000 0.218 239 P C 0.963 178.429 177.300 0.277 0.000 1.149 239 P CA 1.483 64.699 63.100 0.194 0.000 0.817 239 P CB 0.394 32.150 31.700 0.093 0.000 0.785 240 T N -4.460 110.197 114.554 0.171 0.000 3.037 240 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 240 T C 1.610 176.338 174.700 0.046 0.000 1.079 240 T CA 0.265 62.429 62.100 0.106 0.000 1.067 240 T CB -0.152 68.751 68.868 0.057 0.000 0.948 240 T HN 0.067 nan 8.240 nan 0.000 0.496 241 K N 0.101 120.541 120.400 0.067 0.000 2.402 241 K HA 0.202 4.522 4.320 -0.000 0.000 0.204 241 K C 1.777 178.360 176.600 -0.028 0.000 1.056 241 K CA -0.138 56.145 56.287 -0.006 0.000 1.069 241 K CB 0.204 32.711 32.500 0.011 0.000 0.888 241 K HN 0.565 nan 8.250 nan 0.000 0.546 242 W N 0.587 121.914 121.300 0.045 0.000 2.342 242 W HA -0.267 4.392 4.660 -0.000 0.000 0.297 242 W C 1.370 177.921 176.519 0.054 0.000 1.213 242 W CA 0.680 58.047 57.345 0.036 0.000 1.251 242 W CB -1.120 28.362 29.460 0.038 0.000 1.136 242 W HN 0.043 nan 8.180 nan 0.000 0.526 243 Y N 2.728 122.390 120.300 -1.065 0.000 2.153 243 Y HA -0.159 4.391 4.550 -0.000 0.000 0.289 243 Y C 2.331 177.956 175.900 -0.459 0.000 1.127 243 Y CA 2.307 59.789 58.100 -1.030 0.000 1.131 243 Y CB -0.880 36.796 38.460 -1.307 0.000 0.995 243 Y HN -0.216 nan 8.280 nan 0.000 0.505 244 D N 0.372 120.534 120.400 -0.395 0.000 2.182 244 D HA -0.171 4.469 4.640 -0.000 0.000 0.201 244 D C 1.895 178.038 176.300 -0.262 0.000 0.986 244 D CA 1.578 55.382 54.000 -0.327 0.000 0.847 244 D CB -0.158 40.550 40.800 -0.153 0.000 0.942 244 D HN 0.419 nan 8.370 nan 0.000 0.467 245 L N 0.360 121.476 121.223 -0.179 0.000 2.592 245 L HA 0.019 4.359 4.340 -0.000 0.000 0.227 245 L C 2.050 178.858 176.870 -0.104 0.000 1.127 245 L CA -0.281 54.493 54.840 -0.110 0.000 0.884 245 L CB 0.089 42.121 42.059 -0.044 0.000 1.065 245 L HN -0.019 nan 8.230 nan 0.000 0.457 246 L N 1.491 122.629 121.223 -0.142 0.000 2.043 246 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 246 L C -0.412 176.391 176.870 -0.112 0.000 1.075 246 L CA 2.343 57.130 54.840 -0.087 0.000 0.752 246 L CB -1.255 40.752 42.059 -0.087 0.000 0.891 246 L HN 0.127 nan 8.230 nan 0.000 0.432 247 P HA -0.099 nan 4.420 nan 0.000 0.218 247 P C 2.047 179.287 177.300 -0.100 0.000 1.149 247 P CA 1.036 64.064 63.100 -0.120 0.000 0.817 247 P CB 0.049 31.678 31.700 -0.119 0.000 0.785 248 V N -0.468 119.389 119.914 -0.094 0.000 2.358 248 V HA -0.185 3.935 4.120 -0.000 0.000 0.246 248 V C 2.463 178.508 176.094 -0.082 0.000 1.047 248 V CA 1.573 63.825 62.300 -0.080 0.000 1.035 248 V CB -1.176 30.606 31.823 -0.069 0.000 0.658 248 V HN -0.044 nan 8.190 nan 0.000 0.452 249 V N -0.084 119.785 119.914 -0.074 0.000 2.282 249 V HA -0.400 3.720 4.120 -0.000 0.000 0.249 249 V C 2.415 178.440 176.094 -0.115 0.000 1.057 249 V CA 2.636 64.892 62.300 -0.074 0.000 1.032 249 V CB -0.735 31.065 31.823 -0.039 0.000 0.645 249 V HN 0.633 nan 8.190 nan 0.000 0.447 250 Q N -0.534 119.185 119.800 -0.135 0.000 2.016 250 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 250 Q C 2.353 178.216 176.000 -0.228 0.000 0.978 250 Q CA 2.121 57.800 55.803 -0.207 0.000 0.833 250 Q CB -0.190 28.420 28.738 -0.213 0.000 0.895 250 Q HN 0.629 nan 8.270 nan 0.000 0.427 251 L N 0.399 121.528 121.223 -0.157 0.000 1.989 251 L HA -0.211 4.129 4.340 -0.000 0.000 0.211 251 L C 2.386 179.182 176.870 -0.124 0.000 1.071 251 L CA 1.842 56.606 54.840 -0.126 0.000 0.749 251 L CB -0.488 41.520 42.059 -0.084 0.000 0.890 251 L HN 0.341 nan 8.230 nan 0.000 0.431 252 A N -0.664 122.092 122.820 -0.108 0.000 1.908 252 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 252 A C 2.174 179.694 177.584 -0.108 0.000 1.181 252 A CA 2.052 54.034 52.037 -0.091 0.000 0.627 252 A CB -0.910 18.043 19.000 -0.079 0.000 0.818 252 A HN 0.459 nan 8.150 nan 0.000 0.445 253 L N 0.297 121.432 121.223 -0.146 0.000 2.027 253 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 253 L C 1.858 178.616 176.870 -0.187 0.000 1.074 253 L CA 2.353 57.093 54.840 -0.167 0.000 0.745 253 L CB -0.716 41.226 42.059 -0.195 0.000 0.898 253 L HN 0.497 nan 8.230 nan 0.000 0.433 254 N N -0.882 117.658 118.700 -0.267 0.000 2.459 254 N HA -0.065 4.675 4.740 -0.000 0.000 0.181 254 N C 0.548 176.037 175.510 -0.034 0.000 1.046 254 N CA 0.659 53.541 53.050 -0.280 0.000 0.904 254 N CB 0.011 38.108 38.487 -0.649 0.000 0.964 254 N HN 0.381 nan 8.380 nan 0.000 0.444 255 N N -0.036 118.640 118.700 -0.041 0.000 2.234 255 N HA 0.068 4.807 4.740 -0.000 0.000 0.227 255 N C -0.771 174.760 175.510 0.034 0.000 1.151 255 N CA 0.287 53.340 53.050 0.005 0.000 0.865 255 N CB 1.055 39.503 38.487 -0.064 0.000 1.066 255 N HN -0.002 nan 8.380 nan 0.000 0.515 256 T N 0.760 115.334 114.554 0.033 0.000 2.771 256 T HA 0.135 4.485 4.350 -0.000 0.000 0.281 256 T C -0.360 174.432 174.700 0.153 0.000 0.982 256 T CA -0.399 61.752 62.100 0.086 0.000 0.978 256 T CB 1.170 70.045 68.868 0.011 0.000 0.930 256 T HN 0.087 nan 8.240 nan 0.000 0.447 257 Y N 4.126 124.510 120.300 0.140 0.000 2.805 257 Y HA 0.169 4.719 4.550 -0.000 0.000 0.331 257 Y C 0.564 176.588 175.900 0.208 0.000 1.241 257 Y CA 0.014 58.209 58.100 0.157 0.000 1.546 257 Y CB 0.214 38.752 38.460 0.130 0.000 1.248 257 Y HN 0.596 nan 8.280 nan 0.000 0.559 258 S N 6.569 122.060 115.700 -0.348 0.000 2.449 258 S HA 0.400 4.870 4.470 -0.000 0.000 0.310 258 S C -2.247 172.054 174.600 -0.499 0.000 1.096 258 S CA -1.566 56.495 58.200 -0.231 0.000 1.095 258 S CB 2.092 65.203 63.200 -0.148 0.000 1.007 258 S HN 0.529 nan 8.310 nan 0.000 0.474 259 P HA -0.064 nan 4.420 nan 0.000 0.219 259 P C 1.324 178.567 177.300 -0.095 0.000 1.146 259 P CA 0.462 63.527 63.100 -0.057 0.000 0.808 259 P CB 0.090 31.877 31.700 0.145 0.000 0.779 260 V N -1.043 118.817 119.914 -0.089 0.000 2.548 260 V HA -0.146 3.974 4.120 -0.000 0.000 0.249 260 V C 2.188 178.242 176.094 -0.067 0.000 1.055 260 V CA 1.508 63.773 62.300 -0.059 0.000 1.065 260 V CB -0.798 30.998 31.823 -0.044 0.000 0.681 260 V HN 0.093 nan 8.190 nan 0.000 0.462 261 L N -1.124 120.029 121.223 -0.117 0.000 2.354 261 L HA 0.127 4.467 4.340 -0.000 0.000 0.212 261 L C 1.542 178.382 176.870 -0.050 0.000 1.091 261 L CA 0.458 55.270 54.840 -0.048 0.000 0.828 261 L CB -0.082 41.969 42.059 -0.014 0.000 0.973 261 L HN 0.208 nan 8.230 nan 0.000 0.461 262 K N -1.733 118.497 120.400 -0.284 0.000 3.547 262 K HA -0.224 4.096 4.320 -0.000 0.000 0.309 262 K C -0.873 175.385 176.600 -0.569 0.000 1.324 262 K CA 1.182 57.254 56.287 -0.358 0.000 0.988 262 K CB -1.727 30.627 32.500 -0.243 0.000 1.261 262 K HN 0.279 nan 8.250 nan 0.000 0.444 263 Y N -0.505 119.704 120.300 -0.152 0.000 2.705 263 Y HA 0.241 4.791 4.550 -0.000 0.000 0.332 263 Y C 0.653 176.538 175.900 -0.026 0.000 1.221 263 Y CA -0.508 57.612 58.100 0.033 0.000 1.059 263 Y CB 0.955 39.460 38.460 0.075 0.000 1.298 263 Y HN 0.034 nan 8.280 nan 0.000 0.459 264 T N -1.514 113.216 114.554 0.294 0.000 2.910 264 T HA 0.246 4.596 4.350 -0.000 0.000 0.293 264 T C -2.291 172.539 174.700 0.217 0.000 1.015 264 T CA -1.767 60.455 62.100 0.203 0.000 1.094 264 T CB 1.435 70.433 68.868 0.217 0.000 0.968 264 T HN 0.271 nan 8.240 nan 0.000 0.521 265 P HA -0.191 nan 4.420 nan 0.000 0.216 265 P C 1.441 178.976 177.300 0.392 0.000 1.150 265 P CA 1.121 64.348 63.100 0.212 0.000 0.843 265 P CB -0.160 31.600 31.700 0.101 0.000 0.787 266 H N 0.342 119.635 119.070 0.372 0.000 2.352 266 H HA -0.129 4.427 4.556 -0.000 0.000 0.299 266 H C 1.755 177.302 175.328 0.364 0.000 1.097 266 H CA 1.790 58.139 56.048 0.501 0.000 1.311 266 H CB -0.211 29.766 29.762 0.358 0.000 1.377 266 H HN 0.182 nan 8.280 nan 0.000 0.504 267 Q N 0.002 120.051 119.800 0.415 0.000 2.079 267 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 267 Q C 2.794 178.843 176.000 0.082 0.000 0.974 267 Q CA 1.210 57.172 55.803 0.265 0.000 0.840 267 Q CB 0.104 28.991 28.738 0.250 0.000 0.898 267 Q HN 0.422 nan 8.270 nan 0.000 0.430 268 L N -0.018 121.236 121.223 0.051 0.000 2.201 268 L HA -0.155 4.185 4.340 -0.000 0.000 0.212 268 L C 2.112 178.949 176.870 -0.054 0.000 1.105 268 L CA 0.341 55.152 54.840 -0.049 0.000 0.775 268 L CB -0.139 41.920 42.059 0.001 0.000 0.913 268 L HN 0.266 nan 8.230 nan 0.000 0.440 269 L N -1.503 119.677 121.223 -0.070 0.000 2.168 269 L HA 0.023 4.363 4.340 -0.000 0.000 0.203 269 L C 1.741 178.360 176.870 -0.418 0.000 1.078 269 L CA 1.697 56.363 54.840 -0.291 0.000 0.780 269 L CB -0.230 41.483 42.059 -0.576 0.000 0.939 269 L HN -0.001 nan 8.230 nan 0.000 0.451 270 F N 0.312 120.138 119.950 -0.207 0.000 2.749 270 F HA 0.535 5.062 4.527 -0.000 0.000 0.300 270 F C 0.993 176.755 175.800 -0.063 0.000 1.103 270 F CA 0.401 58.299 58.000 -0.171 0.000 1.342 270 F CB 0.201 39.026 39.000 -0.292 0.000 1.098 270 F HN 0.136 nan 8.300 nan 0.000 0.586 271 G N 1.434 110.282 108.800 0.081 0.000 3.438 271 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.684 271 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.684 271 G C -0.472 174.467 174.900 0.066 0.000 1.192 271 G CA -1.079 44.051 45.100 0.050 0.000 1.013 271 G HN 0.087 nan 8.290 nan 0.000 0.530 283 T N -0.333 114.181 114.554 -0.067 0.000 3.085 283 T HA 0.082 4.432 4.350 -0.000 0.000 0.263 283 T C 1.358 176.016 174.700 -0.069 0.000 1.127 283 T CA 0.468 62.514 62.100 -0.090 0.000 1.103 283 T CB 0.122 68.892 68.868 -0.163 0.000 0.921 283 T HN 0.050 nan 8.240 nan 0.000 0.510 284 L N 1.870 123.063 121.223 -0.050 0.000 2.688 284 L HA 0.324 4.664 4.340 -0.000 0.000 0.234 284 L C 0.873 177.726 176.870 -0.028 0.000 1.192 284 L CA -0.073 54.745 54.840 -0.037 0.000 0.984 284 L CB -0.722 41.324 42.059 -0.022 0.000 1.232 284 L HN 0.274 nan 8.230 nan 0.000 0.465 285 D N 1.041 121.423 120.400 -0.030 0.000 2.767 285 D HA 0.073 4.713 4.640 -0.000 0.000 0.231 285 D C -0.148 176.137 176.300 -0.024 0.000 1.105 285 D CA 0.174 54.160 54.000 -0.023 0.000 1.024 285 D CB -0.015 40.772 40.800 -0.023 0.000 1.123 285 D HN 0.198 nan 8.370 nan 0.000 0.470 286 L N 0.838 122.046 121.223 -0.025 0.000 2.282 286 L HA 0.226 4.566 4.340 -0.000 0.000 0.288 286 L C 1.930 178.787 176.870 -0.022 0.000 1.033 286 L CA -0.425 54.400 54.840 -0.026 0.000 0.807 286 L CB 1.765 43.805 42.059 -0.032 0.000 1.209 286 L HN -0.026 nan 8.230 nan 0.000 0.423 287 T N -1.174 113.368 114.554 -0.020 0.000 3.039 287 T HA 0.077 4.427 4.350 -0.000 0.000 0.250 287 T C 1.083 175.773 174.700 -0.016 0.000 1.052 287 T CA -0.251 61.839 62.100 -0.017 0.000 1.125 287 T CB 0.062 68.921 68.868 -0.015 0.000 0.908 287 T HN 0.379 nan 8.240 nan 0.000 0.473 288 R N 1.618 122.106 120.500 -0.019 0.000 2.638 288 R HA 0.024 4.364 4.340 -0.000 0.000 0.268 288 R C 1.697 177.986 176.300 -0.018 0.000 1.006 288 R CA 0.289 56.377 56.100 -0.019 0.000 1.088 288 R CB 0.431 30.717 30.300 -0.023 0.000 0.950 288 R HN 0.354 nan 8.270 nan 0.000 0.419 289 E N 2.512 122.703 120.200 -0.015 0.000 2.070 289 E HA -0.264 4.086 4.350 -0.000 0.000 0.197 289 E C 0.838 177.429 176.600 -0.015 0.000 1.004 289 E CA 1.873 58.265 56.400 -0.013 0.000 0.805 289 E CB 0.108 29.802 29.700 -0.010 0.000 0.744 289 E HN 0.570 nan 8.360 nan 0.000 0.451 290 E N 0.136 120.326 120.200 -0.017 0.000 2.274 290 E HA -0.140 4.210 4.350 -0.000 0.000 0.194 290 E C 1.919 178.505 176.600 -0.023 0.000 0.996 290 E CA 0.934 57.324 56.400 -0.018 0.000 0.840 290 E CB -0.006 29.683 29.700 -0.018 0.000 0.772 290 E HN 0.537 nan 8.360 nan 0.000 0.491 291 E N 0.309 120.493 120.200 -0.026 0.000 2.076 291 E HA -0.031 4.319 4.350 -0.000 0.000 0.190 291 E C 2.248 178.831 176.600 -0.028 0.000 0.979 291 E CA 0.351 56.733 56.400 -0.031 0.000 0.807 291 E CB 0.036 29.717 29.700 -0.033 0.000 0.761 291 E HN 0.142 nan 8.360 nan 0.000 0.454 292 L N 0.841 122.051 121.223 -0.023 0.000 2.093 292 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 292 L C 2.679 179.536 176.870 -0.022 0.000 1.085 292 L CA 1.002 55.830 54.840 -0.020 0.000 0.755 292 L CB -0.379 41.672 42.059 -0.014 0.000 0.904 292 L HN 0.151 nan 8.230 nan 0.000 0.435 293 S N 0.064 115.751 115.700 -0.022 0.000 2.383 293 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 293 S C 2.017 176.597 174.600 -0.032 0.000 1.030 293 S CA 1.128 59.313 58.200 -0.024 0.000 1.002 293 S CB -0.174 63.015 63.200 -0.019 0.000 0.829 293 S HN 0.220 nan 8.310 nan 0.000 0.467 294 L N 1.484 122.687 121.223 -0.033 0.000 1.994 294 L HA 0.125 4.465 4.340 -0.000 0.000 0.208 294 L C 2.433 179.271 176.870 -0.053 0.000 1.071 294 L CA 1.627 56.441 54.840 -0.042 0.000 0.745 294 L CB -1.347 40.687 42.059 -0.041 0.000 0.892 294 L HN 0.398 nan 8.230 nan 0.000 0.431 295 L N -1.285 119.910 121.223 -0.046 0.000 2.012 295 L HA -0.296 4.044 4.340 -0.000 0.000 0.210 295 L C 2.614 179.454 176.870 -0.050 0.000 1.073 295 L CA 1.337 56.151 54.840 -0.045 0.000 0.748 295 L CB -0.444 41.599 42.059 -0.026 0.000 0.891 295 L HN 0.320 nan 8.230 nan 0.000 0.431 296 Q N 0.074 119.849 119.800 -0.042 0.000 2.077 296 Q HA -0.283 4.057 4.340 -0.000 0.000 0.206 296 Q C 2.080 178.028 176.000 -0.087 0.000 0.989 296 Q CA 2.058 57.833 55.803 -0.047 0.000 0.853 296 Q CB -0.111 28.605 28.738 -0.035 0.000 0.907 296 Q HN 0.417 nan 8.270 nan 0.000 0.418 297 E N -0.786 119.362 120.200 -0.086 0.000 2.106 297 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 297 E C 1.858 178.377 176.600 -0.135 0.000 0.984 297 E CA 0.971 57.308 56.400 -0.106 0.000 0.806 297 E CB -0.091 29.562 29.700 -0.078 0.000 0.750 297 E HN 0.434 nan 8.360 nan 0.000 0.458 298 I N 0.509 121.000 120.570 -0.132 0.000 2.179 298 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 298 I C 2.647 178.603 176.117 -0.269 0.000 1.088 298 I CA 1.114 62.312 61.300 -0.170 0.000 1.357 298 I CB -0.200 37.714 38.000 -0.144 0.000 1.051 298 I HN 0.034 nan 8.210 nan 0.000 0.409 299 R N 0.024 120.368 120.500 -0.261 0.000 2.081 299 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 299 R C 2.345 178.421 176.300 -0.373 0.000 1.131 299 R CA 1.964 57.819 56.100 -0.409 0.000 0.960 299 R CB -0.615 29.641 30.300 -0.073 0.000 0.856 299 R HN 0.346 nan 8.270 nan 0.000 0.436 300 T N 0.177 114.579 114.554 -0.254 0.000 2.708 300 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 300 T C 1.911 176.454 174.700 -0.261 0.000 1.037 300 T CA 1.775 63.658 62.100 -0.362 0.000 1.146 300 T CB -0.308 68.299 68.868 -0.435 0.000 0.865 300 T HN 0.299 nan 8.240 nan 0.000 0.435 301 S N 0.914 116.482 115.700 -0.219 0.000 2.368 301 S HA -0.030 4.440 4.470 -0.000 0.000 0.225 301 S C 2.010 176.526 174.600 -0.141 0.000 1.030 301 S CA 0.982 59.091 58.200 -0.152 0.000 0.999 301 S CB -0.475 62.641 63.200 -0.141 0.000 0.844 301 S HN 0.480 nan 8.310 nan 0.000 0.459 302 L N -0.966 120.097 121.223 -0.266 0.000 2.270 302 L HA 0.080 4.420 4.340 -0.000 0.000 0.210 302 L C 1.978 178.823 176.870 -0.042 0.000 1.104 302 L CA 0.775 55.459 54.840 -0.260 0.000 0.804 302 L CB -0.325 41.429 42.059 -0.508 0.000 0.937 302 L HN 0.363 nan 8.230 nan 0.000 0.450 303 Y N -2.631 117.714 120.300 0.074 0.000 2.559 303 Y HA 0.175 4.725 4.550 -0.000 0.000 0.279 303 Y C 1.247 177.246 175.900 0.165 0.000 1.117 303 Y CA -1.247 56.922 58.100 0.115 0.000 1.263 303 Y CB -0.608 37.925 38.460 0.122 0.000 1.230 303 Y HN 0.043 nan 8.280 nan 0.000 0.528 304 H N 3.577 122.729 119.070 0.137 0.000 3.107 304 H HA 0.022 4.578 4.556 -0.000 0.000 0.301 304 H C -1.461 173.899 175.328 0.053 0.000 0.981 304 H CA -1.335 54.758 56.048 0.074 0.000 1.443 304 H CB 0.288 30.073 29.762 0.040 0.000 1.479 304 H HN 0.164 nan 8.280 nan 0.000 0.564 305 P HA 0.000 nan 4.420 nan 0.000 0.216 305 P CA 0.000 63.131 63.100 0.051 0.000 0.800 305 P CB 0.000 31.704 31.700 0.006 0.000 0.726