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 3qd6_1_B DATA FIRST_RESID 119 DATA SEQUENCE NPQIAAHVIS EASSKTTSVL QWAEKGYYTM SNNLVTLENG KQLTVKRQGL DATA SEQUENCE YYIYAQVTFc SXXXXXXXXP FIASLCLKSP GRFERILLRA ANTHSSAKPc DATA SEQUENCE GQQSIHLGGV FELQPGASVF VNVTDPSQVS HGTGFTSFGL LKL 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 N HA 0.000 nan 4.740 nan 0.000 0.220 119 N C 0.000 175.516 175.510 0.009 0.000 1.280 119 N CA 0.000 53.054 53.050 0.007 0.000 0.885 119 N CB 0.000 38.491 38.487 0.007 0.000 1.341 120 P HA 0.030 nan 4.420 nan 0.000 0.224 120 P C -0.707 176.597 177.300 0.007 0.000 1.159 120 P CA 0.637 63.740 63.100 0.006 0.000 0.824 120 P CB 0.237 31.938 31.700 0.000 0.000 0.833 121 Q N 1.020 120.825 119.800 0.009 0.000 2.267 121 Q HA 0.443 4.783 4.340 0.000 0.000 0.255 121 Q C -0.787 175.233 176.000 0.033 0.000 0.923 121 Q CA -0.723 55.088 55.803 0.013 0.000 0.925 121 Q CB 1.025 29.768 28.738 0.009 0.000 1.195 121 Q HN -0.006 nan 8.270 nan 0.000 0.417 122 I N 2.326 122.927 120.570 0.052 0.000 2.297 122 I HA 0.568 4.739 4.170 0.000 0.000 0.291 122 I C -0.272 175.923 176.117 0.131 0.000 1.033 122 I CA -0.058 61.302 61.300 0.101 0.000 1.253 122 I CB 1.213 39.315 38.000 0.170 0.000 1.396 122 I HN 0.811 nan 8.210 nan 0.000 0.476 123 A N 4.685 127.567 122.820 0.103 0.000 2.609 123 A HA 1.021 5.342 4.320 0.000 0.000 0.291 123 A C -1.455 176.172 177.584 0.071 0.000 1.096 123 A CA -0.454 51.650 52.037 0.112 0.000 0.684 123 A CB 1.830 20.890 19.000 0.100 0.000 1.282 123 A HN 0.963 nan 8.150 nan 0.000 0.412 124 A N 0.403 123.263 122.820 0.067 0.000 2.555 124 A HA 0.678 4.998 4.320 0.000 0.000 0.297 124 A C -1.547 176.068 177.584 0.052 0.000 1.060 124 A CA -0.252 51.798 52.037 0.023 0.000 0.710 124 A CB 1.086 20.046 19.000 -0.067 0.000 1.282 124 A HN 1.982 nan 8.150 nan 0.000 0.399 125 H N 0.888 119.955 119.070 -0.004 0.000 2.924 125 H HA 0.659 5.215 4.556 0.000 0.000 0.333 125 H C -1.505 173.880 175.328 0.095 0.000 0.979 125 H CA -0.334 55.738 56.048 0.039 0.000 1.326 125 H CB 1.405 31.276 29.762 0.181 0.000 1.600 125 H HN 0.542 nan 8.280 nan 0.000 0.520 126 V N 5.527 125.234 119.914 -0.343 0.000 2.769 126 V HA 0.380 4.500 4.120 0.000 0.000 0.312 126 V C -0.033 176.048 176.094 -0.023 0.000 1.058 126 V CA -1.018 61.226 62.300 -0.092 0.000 0.952 126 V CB 1.830 33.672 31.823 0.030 0.000 1.019 126 V HN 0.636 nan 8.190 nan 0.000 0.445 127 I N 2.416 123.103 120.570 0.194 0.000 2.440 127 I HA 0.316 4.486 4.170 0.000 0.000 0.294 127 I C 0.873 177.288 176.117 0.496 0.000 0.995 127 I CA 0.098 61.581 61.300 0.305 0.000 1.306 127 I CB 1.528 39.656 38.000 0.213 0.000 1.407 127 I HN 0.890 nan 8.210 nan 0.000 0.501 128 S N 5.061 121.073 115.700 0.520 0.000 2.584 128 S HA 0.362 4.832 4.470 0.000 0.000 0.270 128 S C -0.295 174.299 174.600 -0.010 0.000 1.346 128 S CA -0.368 57.909 58.200 0.128 0.000 1.018 128 S CB 1.556 64.853 63.200 0.162 0.000 0.899 128 S HN 0.721 nan 8.310 nan 0.000 0.542 129 E N 0.436 120.445 120.200 -0.318 0.000 2.366 129 E HA 0.576 4.926 4.350 0.000 0.000 0.278 129 E C -0.309 175.781 176.600 -0.850 0.000 0.923 129 E CA -1.058 55.081 56.400 -0.434 0.000 0.761 129 E CB 1.812 31.381 29.700 -0.219 0.000 1.231 129 E HN 0.985 nan 8.360 nan 0.000 0.443 130 A N 2.013 124.286 122.820 -0.911 0.000 2.433 130 A HA 0.371 4.691 4.320 0.000 0.000 0.250 130 A C 0.009 177.393 177.584 -0.333 0.000 1.113 130 A CA 0.433 52.062 52.037 -0.680 0.000 0.794 130 A CB 0.529 19.368 19.000 -0.269 0.000 1.067 130 A HN 0.432 nan 8.150 nan 0.000 0.510 131 S N -1.631 113.967 115.700 -0.170 0.000 2.541 131 S HA 0.497 4.967 4.470 0.000 0.000 0.280 131 S C 0.543 175.101 174.600 -0.071 0.000 1.112 131 S CA 0.024 58.152 58.200 -0.120 0.000 0.925 131 S CB 1.772 64.907 63.200 -0.108 0.000 1.067 131 S HN 0.651 nan 8.310 nan 0.000 0.479 132 S N 2.224 117.886 115.700 -0.063 0.000 2.439 132 S HA 0.144 4.614 4.470 0.000 0.000 0.224 132 S C 0.844 175.422 174.600 -0.037 0.000 1.029 132 S CA 0.361 58.534 58.200 -0.044 0.000 0.946 132 S CB -0.196 62.980 63.200 -0.040 0.000 0.797 132 S HN 0.732 nan 8.310 nan 0.000 0.504 133 K N 1.556 121.931 120.400 -0.043 0.000 2.136 133 K HA 0.108 4.428 4.320 0.000 0.000 0.237 133 K C 1.140 177.720 176.600 -0.035 0.000 1.048 133 K CA 0.930 57.194 56.287 -0.038 0.000 0.880 133 K CB 0.356 32.831 32.500 -0.043 0.000 1.105 133 K HN 0.119 nan 8.250 nan 0.000 0.507 134 T N -2.847 111.688 114.554 -0.032 0.000 3.001 134 T HA 0.111 4.461 4.350 0.000 0.000 0.251 134 T C 0.134 174.815 174.700 -0.032 0.000 1.040 134 T CA -0.222 61.861 62.100 -0.028 0.000 0.985 134 T CB -0.391 68.463 68.868 -0.025 0.000 1.011 134 T HN 0.558 nan 8.240 nan 0.000 0.509 135 T N 3.421 117.953 114.554 -0.037 0.000 2.848 135 T HA 0.070 4.420 4.350 0.000 0.000 0.340 135 T C 1.385 176.061 174.700 -0.040 0.000 1.091 135 T CA 0.560 62.637 62.100 -0.038 0.000 1.123 135 T CB 0.530 69.372 68.868 -0.043 0.000 1.042 135 T HN 0.503 nan 8.240 nan 0.000 0.544 136 S N -0.801 114.876 115.700 -0.038 0.000 2.575 136 S HA 0.165 4.635 4.470 0.000 0.000 0.215 136 S C 0.523 175.105 174.600 -0.029 0.000 0.966 136 S CA -0.538 57.633 58.200 -0.048 0.000 0.911 136 S CB -0.040 63.120 63.200 -0.067 0.000 0.780 136 S HN 0.472 nan 8.310 nan 0.000 0.514 137 V N 3.545 123.453 119.914 -0.010 0.000 2.389 137 V HA 0.267 4.387 4.120 0.000 0.000 0.264 137 V C 0.331 176.403 176.094 -0.037 0.000 1.049 137 V CA -0.626 61.692 62.300 0.030 0.000 0.932 137 V CB 0.381 32.219 31.823 0.024 0.000 1.011 137 V HN 0.457 nan 8.190 nan 0.000 0.475 138 L N 4.908 126.095 121.223 -0.059 0.000 2.483 138 L HA 0.160 4.500 4.340 0.000 0.000 0.276 138 L C 0.567 177.136 176.870 -0.502 0.000 1.213 138 L CA 0.060 54.727 54.840 -0.287 0.000 0.843 138 L CB 0.195 42.022 42.059 -0.388 0.000 1.107 138 L HN 0.569 nan 8.230 nan 0.000 0.487 139 Q N 1.811 121.232 119.800 -0.632 0.000 2.230 139 Q HA 0.345 4.685 4.340 0.000 0.000 0.253 139 Q C -1.360 174.150 176.000 -0.817 0.000 0.919 139 Q CA -0.124 55.366 55.803 -0.522 0.000 0.908 139 Q CB 1.822 30.374 28.738 -0.309 0.000 1.245 139 Q HN 0.431 nan 8.270 nan 0.000 0.437 140 W N 0.345 121.667 121.300 0.036 0.000 2.883 140 W HA 0.692 5.352 4.660 0.000 0.000 0.335 140 W C -0.604 175.927 176.519 0.019 0.000 1.083 140 W CA -0.806 56.574 57.345 0.059 0.000 1.233 140 W CB 1.617 31.165 29.460 0.147 0.000 1.412 140 W HN 0.618 nan 8.180 nan 0.000 0.490 141 A N 1.189 124.134 122.820 0.207 0.000 2.365 141 A HA 0.555 4.875 4.320 0.000 0.000 0.318 141 A C -0.095 177.504 177.584 0.024 0.000 1.091 141 A CA -0.773 51.308 52.037 0.073 0.000 0.763 141 A CB 1.210 20.210 19.000 -0.001 0.000 1.248 141 A HN 0.761 nan 8.150 nan 0.000 0.442 142 E N 1.118 121.257 120.200 -0.101 0.000 2.379 142 E HA -0.013 4.337 4.350 0.000 0.000 0.209 142 E C 0.508 176.593 176.600 -0.859 0.000 1.284 142 E CA 0.107 56.273 56.400 -0.390 0.000 1.333 142 E CB -0.223 29.260 29.700 -0.362 0.000 1.307 142 E HN 0.610 nan 8.360 nan 0.000 0.441 143 K N -1.142 119.044 120.400 -0.358 0.000 2.526 143 K HA 0.609 4.929 4.320 0.000 0.000 0.256 143 K C 0.984 177.569 176.600 -0.024 0.000 1.035 143 K CA -0.375 55.766 56.287 -0.244 0.000 1.011 143 K CB 0.451 32.895 32.500 -0.094 0.000 1.343 143 K HN 0.002 nan 8.250 nan 0.000 0.510 144 G N 0.153 108.991 108.800 0.063 0.000 2.581 144 G HA2 -0.369 3.591 3.960 0.000 0.000 0.291 144 G HA3 -0.369 3.591 3.960 0.000 0.000 0.291 144 G C -0.642 174.432 174.900 0.290 0.000 1.277 144 G CA 0.684 45.890 45.100 0.176 0.000 0.959 144 G HN 0.700 nan 8.290 nan 0.000 0.554 145 Y N 2.241 122.689 120.300 0.246 0.000 2.851 145 Y HA 0.488 5.038 4.550 0.000 0.000 0.369 145 Y C 1.066 177.165 175.900 0.330 0.000 1.226 145 Y CA -0.427 57.822 58.100 0.248 0.000 1.949 145 Y CB -1.132 37.434 38.460 0.176 0.000 2.059 145 Y HN 0.610 nan 8.280 nan 0.000 0.420 146 Y N -1.139 119.295 120.300 0.224 0.000 2.344 146 Y HA 0.814 5.364 4.550 0.000 0.000 0.330 146 Y C -0.412 175.612 175.900 0.207 0.000 1.330 146 Y CA -1.818 56.412 58.100 0.216 0.000 1.479 146 Y CB 0.418 38.940 38.460 0.102 0.000 1.428 146 Y HN 0.046 nan 8.280 nan 0.000 0.544 147 T N 2.484 116.945 114.554 -0.155 0.000 3.193 147 T HA 0.451 4.801 4.350 0.000 0.000 0.332 147 T C -1.519 173.117 174.700 -0.106 0.000 1.208 147 T CA -0.452 61.497 62.100 -0.250 0.000 1.080 147 T CB 1.112 69.990 68.868 0.017 0.000 1.180 147 T HN 0.694 nan 8.240 nan 0.000 0.469 148 M N 3.240 122.757 119.600 -0.140 0.000 2.032 148 M HA 0.299 4.779 4.480 0.000 0.000 0.221 148 M C 1.194 177.485 176.300 -0.015 0.000 0.941 148 M CA -0.437 54.859 55.300 -0.008 0.000 0.895 148 M CB 0.582 33.236 32.600 0.091 0.000 2.146 148 M HN 0.629 nan 8.290 nan 0.000 0.366 149 S N 2.317 118.016 115.700 -0.002 0.000 2.400 149 S HA -0.164 4.306 4.470 0.000 0.000 0.234 149 S C 0.604 175.212 174.600 0.013 0.000 1.049 149 S CA 1.885 60.088 58.200 0.005 0.000 1.039 149 S CB -0.864 62.351 63.200 0.025 0.000 0.856 149 S HN 0.864 nan 8.310 nan 0.000 0.465 150 N N -0.046 118.669 118.700 0.025 0.000 3.413 150 N HA 0.084 4.824 4.740 0.000 0.000 0.273 150 N C -0.908 174.621 175.510 0.032 0.000 1.458 150 N CA -0.246 52.820 53.050 0.027 0.000 0.860 150 N CB -0.385 38.118 38.487 0.026 0.000 1.556 150 N HN 0.093 nan 8.380 nan 0.000 0.475 151 N N -0.156 118.562 118.700 0.030 0.000 2.586 151 N HA -0.010 4.730 4.740 0.000 0.000 0.206 151 N C -0.046 175.482 175.510 0.030 0.000 1.377 151 N CA 0.312 53.379 53.050 0.029 0.000 0.871 151 N CB -0.164 38.338 38.487 0.025 0.000 1.107 151 N HN 0.553 nan 8.380 nan 0.000 0.462 152 L N -0.171 121.075 121.223 0.037 0.000 2.766 152 L HA 0.221 4.561 4.340 0.000 0.000 0.242 152 L C -0.139 176.757 176.870 0.043 0.000 1.136 152 L CA -0.191 54.678 54.840 0.048 0.000 0.933 152 L CB 0.577 42.676 42.059 0.067 0.000 1.241 152 L HN 0.036 nan 8.230 nan 0.000 0.522 153 V N -2.604 117.326 119.914 0.026 0.000 2.577 153 V HA 0.533 4.653 4.120 0.000 0.000 0.294 153 V C -0.229 175.866 176.094 0.001 0.000 1.052 153 V CA -0.532 61.766 62.300 -0.004 0.000 0.891 153 V CB 0.815 32.631 31.823 -0.011 0.000 1.017 153 V HN 0.153 nan 8.190 nan 0.000 0.436 154 T N 1.398 115.950 114.554 -0.004 0.000 2.940 154 T HA 0.753 5.104 4.350 0.000 0.000 0.288 154 T C -0.319 174.389 174.700 0.013 0.000 1.045 154 T CA -0.778 61.330 62.100 0.013 0.000 1.018 154 T CB 2.392 71.269 68.868 0.016 0.000 1.151 154 T HN 0.671 nan 8.240 nan 0.000 0.529 155 L N 1.902 123.146 121.223 0.036 0.000 2.494 155 L HA 0.290 4.630 4.340 0.000 0.000 0.251 155 L C -0.025 176.879 176.870 0.056 0.000 1.119 155 L CA -0.648 54.227 54.840 0.057 0.000 1.026 155 L CB 0.188 42.298 42.059 0.084 0.000 1.370 155 L HN 0.714 nan 8.230 nan 0.000 0.426 156 E N 3.016 123.240 120.200 0.040 0.000 2.652 156 E HA -0.207 4.143 4.350 0.000 0.000 0.255 156 E C 0.771 177.387 176.600 0.026 0.000 0.952 156 E CA 0.476 56.890 56.400 0.024 0.000 0.947 156 E CB 0.179 29.884 29.700 0.007 0.000 0.912 156 E HN 0.635 nan 8.360 nan 0.000 0.489 157 N N 2.041 120.748 118.700 0.012 0.000 2.678 157 N HA -0.313 4.427 4.740 0.000 0.000 0.250 157 N C 0.747 176.269 175.510 0.020 0.000 1.136 157 N CA 0.600 53.652 53.050 0.003 0.000 0.757 157 N CB -0.661 37.815 38.487 -0.019 0.000 1.135 157 N HN 0.831 nan 8.380 nan 0.000 0.565 158 G N -0.332 108.500 108.800 0.054 0.000 2.233 158 G HA2 -0.331 3.629 3.960 0.000 0.000 0.270 158 G HA3 -0.331 3.629 3.960 0.000 0.000 0.270 158 G C 0.599 175.580 174.900 0.134 0.000 1.011 158 G CA 1.108 46.262 45.100 0.091 0.000 0.762 158 G HN 0.644 nan 8.290 nan 0.000 0.511 159 K N -0.830 119.652 120.400 0.137 0.000 2.464 159 K HA 0.172 4.493 4.320 0.000 0.000 0.206 159 K C 0.926 177.693 176.600 0.278 0.000 1.186 159 K CA 0.733 57.114 56.287 0.157 0.000 0.990 159 K CB 0.602 33.101 32.500 -0.001 0.000 1.003 159 K HN 0.701 nan 8.250 nan 0.000 0.562 160 Q N 0.385 120.332 119.800 0.245 0.000 2.522 160 Q HA 0.321 4.661 4.340 0.000 0.000 0.285 160 Q C -1.556 174.563 176.000 0.198 0.000 0.982 160 Q CA -0.782 55.199 55.803 0.297 0.000 0.805 160 Q CB 1.117 29.957 28.738 0.169 0.000 1.457 160 Q HN -0.041 nan 8.270 nan 0.000 0.394 161 L N 1.466 122.790 121.223 0.168 0.000 2.307 161 L HA 0.579 4.919 4.340 0.000 0.000 0.282 161 L C -0.561 176.290 176.870 -0.032 0.000 1.051 161 L CA -0.497 54.328 54.840 -0.025 0.000 0.804 161 L CB 1.879 43.782 42.059 -0.259 0.000 1.197 161 L HN 0.719 nan 8.230 nan 0.000 0.431 162 T N 2.264 116.788 114.554 -0.049 0.000 2.864 162 T HA 0.383 4.734 4.350 0.000 0.000 0.299 162 T C -0.132 174.520 174.700 -0.080 0.000 1.011 162 T CA -0.573 61.495 62.100 -0.053 0.000 0.975 162 T CB 1.511 70.368 68.868 -0.018 0.000 0.962 162 T HN 0.358 nan 8.240 nan 0.000 0.448 163 V N 1.991 121.822 119.914 -0.139 0.000 2.834 163 V HA 0.528 4.648 4.120 0.000 0.000 0.301 163 V C 0.786 176.865 176.094 -0.026 0.000 1.066 163 V CA -0.400 61.824 62.300 -0.126 0.000 1.052 163 V CB 1.334 32.946 31.823 -0.352 0.000 1.021 163 V HN 0.780 nan 8.190 nan 0.000 0.480 164 K N 1.027 121.447 120.400 0.034 0.000 2.287 164 K HA 0.292 4.612 4.320 0.000 0.000 0.199 164 K C 0.695 177.339 176.600 0.074 0.000 1.061 164 K CA 0.090 56.404 56.287 0.044 0.000 0.976 164 K CB 0.314 32.837 32.500 0.039 0.000 0.898 164 K HN 0.598 nan 8.250 nan 0.000 0.492 165 R N 2.120 122.693 120.500 0.122 0.000 2.254 165 R HA 0.116 4.457 4.340 0.000 0.000 0.318 165 R C -0.078 176.338 176.300 0.194 0.000 1.031 165 R CA -0.336 55.840 56.100 0.126 0.000 0.905 165 R CB 1.025 31.385 30.300 0.101 0.000 1.050 165 R HN 0.070 nan 8.270 nan 0.000 0.456 166 Q N 1.861 121.742 119.800 0.134 0.000 2.361 166 Q HA 0.220 4.560 4.340 0.000 0.000 0.276 166 Q C -0.235 175.844 176.000 0.130 0.000 1.022 166 Q CA 0.707 56.600 55.803 0.151 0.000 0.898 166 Q CB 1.329 30.120 28.738 0.088 0.000 1.246 166 Q HN 0.911 nan 8.270 nan 0.000 0.410 167 G N 2.099 111.003 108.800 0.174 0.000 2.364 167 G HA2 0.286 4.246 3.960 0.000 0.000 0.286 167 G HA3 0.286 4.246 3.960 0.000 0.000 0.286 167 G C -2.180 172.738 174.900 0.030 0.000 1.241 167 G CA -0.691 44.408 45.100 -0.001 0.000 0.887 167 G HN 0.492 nan 8.290 nan 0.000 0.484 168 L N 1.201 122.347 121.223 -0.129 0.000 2.318 168 L HA 0.742 5.082 4.340 0.000 0.000 0.277 168 L C -1.305 175.508 176.870 -0.094 0.000 1.008 168 L CA -1.211 53.624 54.840 -0.009 0.000 0.846 168 L CB 0.311 42.361 42.059 -0.015 0.000 1.220 168 L HN 0.486 nan 8.230 nan 0.000 0.423 169 Y N 3.103 123.463 120.300 0.100 0.000 2.568 169 Y HA 0.440 4.990 4.550 0.000 0.000 0.327 169 Y C -0.773 175.225 175.900 0.164 0.000 1.163 169 Y CA -0.444 57.728 58.100 0.121 0.000 1.219 169 Y CB 1.274 39.794 38.460 0.100 0.000 1.308 169 Y HN 0.480 nan 8.280 nan 0.000 0.503 170 Y N 3.650 124.108 120.300 0.264 0.000 2.328 170 Y HA 0.569 5.119 4.550 0.000 0.000 0.333 170 Y C -0.852 175.216 175.900 0.279 0.000 0.958 170 Y CA -1.327 56.894 58.100 0.201 0.000 1.167 170 Y CB 0.595 39.133 38.460 0.130 0.000 1.151 170 Y HN 0.552 nan 8.280 nan 0.000 0.470 171 I N 7.143 127.607 120.570 -0.177 0.000 2.648 171 I HA 0.744 4.914 4.170 0.000 0.000 0.304 171 I C -1.805 174.201 176.117 -0.186 0.000 1.009 171 I CA -0.864 60.371 61.300 -0.107 0.000 1.114 171 I CB 1.879 39.855 38.000 -0.039 0.000 1.293 171 I HN 0.692 nan 8.210 nan 0.000 0.449 172 Y N 3.724 123.935 120.300 -0.149 0.000 2.705 172 Y HA 0.930 5.481 4.550 0.000 0.000 0.332 172 Y C -1.423 174.499 175.900 0.036 0.000 1.221 172 Y CA -0.883 57.154 58.100 -0.105 0.000 1.059 172 Y CB 0.975 39.433 38.460 -0.003 0.000 1.298 172 Y HN 0.932 nan 8.280 nan 0.000 0.459 173 A N 1.547 124.398 122.820 0.051 0.000 2.580 173 A HA 0.526 4.846 4.320 0.000 0.000 0.301 173 A C -2.085 175.534 177.584 0.057 0.000 1.054 173 A CA -0.578 51.511 52.037 0.088 0.000 0.751 173 A CB 1.543 20.591 19.000 0.081 0.000 1.275 173 A HN 0.992 nan 8.150 nan 0.000 0.403 174 Q N 1.569 121.500 119.800 0.217 0.000 2.331 174 Q HA 0.716 5.056 4.340 0.000 0.000 0.267 174 Q C -1.839 174.361 176.000 0.334 0.000 1.006 174 Q CA -0.605 55.364 55.803 0.277 0.000 0.818 174 Q CB 2.022 30.995 28.738 0.391 0.000 1.276 174 Q HN 0.724 nan 8.270 nan 0.000 0.450 175 V N 3.452 123.549 119.914 0.304 0.000 2.487 175 V HA 0.445 4.565 4.120 0.000 0.000 0.298 175 V C -0.597 175.647 176.094 0.249 0.000 1.028 175 V CA -0.537 61.953 62.300 0.316 0.000 0.860 175 V CB 2.070 34.104 31.823 0.353 0.000 0.991 175 V HN 0.870 nan 8.190 nan 0.000 0.427 176 T N 6.523 121.179 114.554 0.169 0.000 2.770 176 T HA 0.696 5.046 4.350 0.000 0.000 0.283 176 T C -0.620 173.993 174.700 -0.145 0.000 0.988 176 T CA -0.169 61.919 62.100 -0.018 0.000 0.957 176 T CB 0.478 69.365 68.868 0.032 0.000 0.930 176 T HN 0.505 nan 8.240 nan 0.000 0.443 177 F N 0.153 119.872 119.950 -0.386 0.000 2.593 177 F HA 0.792 5.319 4.527 0.000 0.000 0.320 177 F C -0.532 175.070 175.800 -0.331 0.000 1.060 177 F CA -1.835 55.905 58.000 -0.432 0.000 0.940 177 F CB 0.785 39.273 39.000 -0.855 0.000 1.268 177 F HN 0.468 nan 8.300 nan 0.000 0.475 178 c N 3.748 122.239 118.600 -0.182 0.000 2.362 178 c HA 0.645 5.215 4.570 0.000 0.000 0.309 178 c C 0.497 174.603 174.090 0.027 0.000 1.110 178 c CA -0.212 56.008 56.329 -0.183 0.000 1.485 178 c CB -1.247 41.154 42.510 -0.181 0.000 1.949 178 c HN 1.078 nan 8.230 nan 0.000 0.419 189 F N 2.167 121.909 119.950 -0.347 0.000 2.246 189 F HA -0.137 4.390 4.527 0.000 0.000 0.439 189 F C -0.005 175.586 175.800 -0.348 0.000 0.890 189 F CA 1.122 58.828 58.000 -0.491 0.000 1.073 189 F CB 0.231 38.513 39.000 -1.198 0.000 0.843 189 F HN 0.109 nan 8.300 nan 0.000 0.515 190 I N 6.570 126.859 120.570 -0.469 0.000 2.468 190 I HA 0.345 4.515 4.170 0.000 0.000 0.284 190 I C -0.382 175.585 176.117 -0.250 0.000 1.038 190 I CA -0.774 60.396 61.300 -0.217 0.000 1.083 190 I CB 1.549 39.455 38.000 -0.157 0.000 1.223 190 I HN 0.653 nan 8.210 nan 0.000 0.443 191 A N 5.067 127.866 122.820 -0.034 0.000 2.279 191 A HA 0.700 5.020 4.320 0.000 0.000 0.306 191 A C -0.054 177.509 177.584 -0.035 0.000 1.300 191 A CA -0.192 51.846 52.037 0.003 0.000 0.925 191 A CB 0.257 19.357 19.000 0.167 0.000 1.152 191 A HN 0.632 nan 8.150 nan 0.000 0.544 192 S N 1.272 116.917 115.700 -0.092 0.000 2.593 192 S HA 0.543 5.013 4.470 0.000 0.000 0.297 192 S C -0.227 174.264 174.600 -0.182 0.000 1.112 192 S CA -0.450 57.677 58.200 -0.122 0.000 1.043 192 S CB 1.456 64.573 63.200 -0.138 0.000 1.054 192 S HN 0.779 nan 8.310 nan 0.000 0.516 193 L N 1.922 123.012 121.223 -0.221 0.000 3.030 193 L HA 0.448 4.788 4.340 0.000 0.000 0.252 193 L C -0.448 176.150 176.870 -0.454 0.000 1.316 193 L CA -0.306 54.349 54.840 -0.309 0.000 0.975 193 L CB -0.504 41.433 42.059 -0.204 0.000 1.357 193 L HN 0.710 nan 8.230 nan 0.000 0.534 194 C N 1.363 120.311 119.300 -0.587 0.000 2.563 194 C HA 0.192 4.652 4.460 0.000 0.000 0.411 194 C C 0.490 174.983 174.990 -0.828 0.000 1.386 194 C CA -0.105 58.532 59.018 -0.634 0.000 1.703 194 C CB -0.584 26.830 27.740 -0.543 0.000 2.596 194 C HN 0.636 nan 8.230 nan 0.000 0.605 195 L N 4.813 125.790 121.223 -0.410 0.000 2.322 195 L HA 0.671 5.011 4.340 0.000 0.000 0.281 195 L C -0.498 176.383 176.870 0.019 0.000 1.014 195 L CA -0.251 54.468 54.840 -0.202 0.000 0.815 195 L CB 1.070 43.005 42.059 -0.206 0.000 1.247 195 L HN 0.548 nan 8.230 nan 0.000 0.421 196 K N 3.248 123.760 120.400 0.186 0.000 2.367 196 K HA 0.580 4.900 4.320 0.000 0.000 0.263 196 K C -0.987 175.660 176.600 0.078 0.000 1.000 196 K CA -0.170 56.224 56.287 0.179 0.000 0.891 196 K CB 1.218 33.880 32.500 0.269 0.000 1.117 196 K HN 0.690 nan 8.250 nan 0.000 0.443 197 S N 4.733 120.453 115.700 0.034 0.000 2.593 197 S HA 0.662 5.132 4.470 0.000 0.000 0.297 197 S C -2.549 172.041 174.600 -0.016 0.000 1.112 197 S CA -1.747 56.457 58.200 0.006 0.000 1.043 197 S CB 0.747 63.946 63.200 -0.001 0.000 1.054 197 S HN 0.591 nan 8.310 nan 0.000 0.516 198 P HA 0.233 nan 4.420 nan 0.000 0.271 198 P C 0.629 177.893 177.300 -0.060 0.000 1.233 198 P CA 0.735 63.814 63.100 -0.036 0.000 0.764 198 P CB 0.322 32.008 31.700 -0.022 0.000 0.825 199 G N 3.193 111.936 108.800 -0.096 0.000 2.143 199 G HA2 -0.237 3.723 3.960 0.000 0.000 0.249 199 G HA3 -0.237 3.723 3.960 0.000 0.000 0.249 199 G C 0.016 174.789 174.900 -0.210 0.000 0.981 199 G CA -0.280 44.736 45.100 -0.140 0.000 0.665 199 G HN 0.651 nan 8.290 nan 0.000 0.528 200 R N -1.197 119.177 120.500 -0.209 0.000 2.651 200 R HA 0.568 4.908 4.340 0.000 0.000 0.278 200 R C -0.572 175.601 176.300 -0.211 0.000 1.010 200 R CA -1.046 54.912 56.100 -0.237 0.000 0.896 200 R CB 1.054 31.303 30.300 -0.084 0.000 1.211 200 R HN 0.023 nan 8.270 nan 0.000 0.456 201 F N 2.274 122.231 119.950 0.013 0.000 2.578 201 F HA 0.009 4.536 4.527 0.000 0.000 0.376 201 F C 1.299 177.111 175.800 0.021 0.000 1.085 201 F CA -0.295 57.715 58.000 0.016 0.000 1.260 201 F CB 0.282 39.288 39.000 0.010 0.000 1.095 201 F HN 0.496 nan 8.300 nan 0.000 0.573 202 E N 3.756 124.086 120.200 0.216 0.000 2.458 202 E HA 0.238 4.588 4.350 0.000 0.000 0.264 202 E C 0.216 176.878 176.600 0.103 0.000 1.097 202 E CA -0.437 56.055 56.400 0.154 0.000 0.973 202 E CB 0.810 30.649 29.700 0.231 0.000 0.963 202 E HN 0.745 nan 8.360 nan 0.000 0.451 203 R N 1.617 122.127 120.500 0.016 0.000 2.926 203 R HA 0.594 4.934 4.340 0.000 0.000 0.106 203 R C -0.342 175.893 176.300 -0.107 0.000 0.788 203 R CA -0.883 55.201 56.100 -0.026 0.000 0.536 203 R CB 0.559 30.849 30.300 -0.017 0.000 0.665 203 R HN 0.528 nan 8.270 nan 0.000 0.348 204 I N 1.689 122.184 120.570 -0.126 0.000 2.563 204 I HA 0.193 4.363 4.170 0.000 0.000 0.285 204 I C 0.604 176.604 176.117 -0.194 0.000 1.123 204 I CA -0.421 60.782 61.300 -0.162 0.000 1.059 204 I CB 2.466 40.406 38.000 -0.101 0.000 1.229 204 I HN 0.487 nan 8.210 nan 0.000 0.442 205 L N 5.215 126.250 121.223 -0.312 0.000 2.071 205 L HA 0.204 4.544 4.340 0.000 0.000 0.201 205 L C -0.101 176.669 176.870 -0.166 0.000 1.076 205 L CA 1.083 55.638 54.840 -0.474 0.000 0.755 205 L CB 0.202 41.684 42.059 -0.962 0.000 0.915 205 L HN 0.395 nan 8.230 nan 0.000 0.445 206 L N -1.378 119.773 121.223 -0.120 0.000 2.403 206 L HA 0.517 4.857 4.340 0.000 0.000 0.253 206 L C -0.862 175.986 176.870 -0.037 0.000 1.045 206 L CA -0.535 54.305 54.840 -0.001 0.000 0.845 206 L CB 1.950 44.054 42.059 0.075 0.000 1.447 206 L HN 0.058 nan 8.230 nan 0.000 0.411 207 R N 0.180 120.679 120.500 -0.001 0.000 2.535 207 R HA 0.818 5.158 4.340 0.000 0.000 0.274 207 R C -1.384 174.931 176.300 0.026 0.000 1.090 207 R CA -0.676 55.418 56.100 -0.010 0.000 0.930 207 R CB 2.269 32.553 30.300 -0.028 0.000 1.223 207 R HN 0.753 nan 8.270 nan 0.000 0.441 208 A N 1.790 124.636 122.820 0.043 0.000 2.343 208 A HA 0.867 5.187 4.320 0.000 0.000 0.316 208 A C -0.775 176.857 177.584 0.081 0.000 1.104 208 A CA -0.506 51.578 52.037 0.077 0.000 0.768 208 A CB 1.545 20.614 19.000 0.114 0.000 1.213 208 A HN 0.751 nan 8.150 nan 0.000 0.456 209 A N 2.092 124.955 122.820 0.073 0.000 2.269 209 A HA 0.895 5.215 4.320 0.000 0.000 0.327 209 A C -0.169 177.474 177.584 0.098 0.000 1.112 209 A CA -0.719 51.356 52.037 0.064 0.000 0.865 209 A CB 0.975 19.995 19.000 0.033 0.000 1.227 209 A HN 0.895 nan 8.150 nan 0.000 0.498 210 N N -0.958 117.791 118.700 0.082 0.000 2.710 210 N HA 0.285 5.025 4.740 0.000 0.000 0.257 210 N C -1.742 173.778 175.510 0.017 0.000 1.140 210 N CA -0.198 52.916 53.050 0.108 0.000 0.953 210 N CB 1.934 40.583 38.487 0.271 0.000 1.664 210 N HN 0.504 nan 8.380 nan 0.000 0.497 211 T N 2.425 116.996 114.554 0.029 0.000 2.799 211 T HA 0.283 4.633 4.350 0.000 0.000 0.286 211 T C -0.278 174.436 174.700 0.024 0.000 0.973 211 T CA -0.335 61.767 62.100 0.004 0.000 1.035 211 T CB 0.218 69.115 68.868 0.047 0.000 0.932 211 T HN 0.258 nan 8.240 nan 0.000 0.469 212 H N 2.866 122.034 119.070 0.163 0.000 3.191 212 H HA 0.150 4.706 4.556 0.000 0.000 0.261 212 H C 0.676 176.058 175.328 0.091 0.000 1.013 212 H CA 0.053 56.198 56.048 0.161 0.000 1.457 212 H CB 0.024 29.869 29.762 0.138 0.000 1.535 212 H HN 0.568 nan 8.280 nan 0.000 0.518 213 S N 2.141 117.933 115.700 0.154 0.000 2.565 213 S HA 0.372 4.842 4.470 0.000 0.000 0.290 213 S C 0.449 175.088 174.600 0.065 0.000 1.150 213 S CA -1.111 57.139 58.200 0.082 0.000 1.058 213 S CB 1.947 65.167 63.200 0.035 0.000 1.032 213 S HN 0.611 nan 8.310 nan 0.000 0.510 214 S N 1.055 116.782 115.700 0.045 0.000 2.617 214 S HA 0.808 5.278 4.470 0.000 0.000 0.269 214 S C -0.066 174.540 174.600 0.010 0.000 1.292 214 S CA -0.194 58.023 58.200 0.028 0.000 1.010 214 S CB 0.615 63.829 63.200 0.023 0.000 0.944 214 S HN 1.839 nan 8.310 nan 0.000 0.536 215 A N 1.600 124.421 122.820 0.002 0.000 2.544 215 A HA 0.572 4.892 4.320 0.000 0.000 0.291 215 A C 0.282 177.861 177.584 -0.009 0.000 1.055 215 A CA -0.785 51.247 52.037 -0.008 0.000 0.651 215 A CB 0.124 19.111 19.000 -0.022 0.000 1.296 215 A HN 0.744 nan 8.150 nan 0.000 0.431 216 K N 0.419 120.813 120.400 -0.011 0.000 2.101 216 K HA -0.172 4.148 4.320 0.000 0.000 0.232 216 K C -1.079 175.515 176.600 -0.011 0.000 0.906 216 K CA 2.667 58.949 56.287 -0.009 0.000 1.044 216 K CB -1.287 31.207 32.500 -0.010 0.000 0.641 216 K HN 0.566 nan 8.250 nan 0.000 0.636 217 P HA -0.034 nan 4.420 nan 0.000 0.214 217 P C 0.917 178.207 177.300 -0.017 0.000 1.162 217 P CA 1.468 64.558 63.100 -0.017 0.000 0.871 217 P CB 0.237 31.924 31.700 -0.022 0.000 0.783 218 c N -6.190 112.393 118.600 -0.028 0.000 4.529 218 c HA 0.667 5.237 4.570 0.000 0.000 0.406 218 c C 0.876 174.940 174.090 -0.043 0.000 1.744 218 c CA -0.177 56.138 56.329 -0.022 0.000 1.978 218 c CB -0.354 42.142 42.510 -0.022 0.000 3.097 218 c HN 0.494 nan 8.230 nan 0.000 0.642 219 G N 2.264 111.024 108.800 -0.067 0.000 3.177 219 G HA2 -0.028 3.933 3.960 0.000 0.000 0.682 219 G HA3 -0.028 3.933 3.960 0.000 0.000 0.682 219 G C -0.800 173.989 174.900 -0.184 0.000 1.002 219 G CA -0.171 44.871 45.100 -0.097 0.000 0.910 219 G HN 0.810 nan 8.290 nan 0.000 0.538 220 Q N 0.669 120.339 119.800 -0.217 0.000 2.227 220 Q HA 0.672 5.012 4.340 0.000 0.000 0.245 220 Q C 0.088 175.848 176.000 -0.399 0.000 0.926 220 Q CA -0.423 55.174 55.803 -0.343 0.000 0.895 220 Q CB 1.854 30.409 28.738 -0.305 0.000 1.230 220 Q HN 0.655 nan 8.270 nan 0.000 0.450 221 Q N 0.235 119.647 119.800 -0.647 0.000 2.309 221 Q HA 0.390 4.730 4.340 0.000 0.000 0.273 221 Q C -1.703 173.973 176.000 -0.540 0.000 1.040 221 Q CA -0.145 55.280 55.803 -0.630 0.000 0.834 221 Q CB 2.477 30.654 28.738 -0.936 0.000 1.345 221 Q HN 0.601 nan 8.270 nan 0.000 0.414 222 S N 2.418 118.007 115.700 -0.184 0.000 2.578 222 S HA 0.737 5.207 4.470 0.000 0.000 0.301 222 S C -0.816 173.845 174.600 0.101 0.000 1.091 222 S CA -0.559 57.643 58.200 0.003 0.000 1.032 222 S CB 0.856 64.118 63.200 0.104 0.000 1.064 222 S HN 0.528 nan 8.310 nan 0.000 0.508 223 I N 1.660 122.347 120.570 0.196 0.000 2.619 223 I HA 0.339 4.509 4.170 0.000 0.000 0.292 223 I C -1.030 175.248 176.117 0.269 0.000 1.100 223 I CA -0.540 60.900 61.300 0.233 0.000 1.043 223 I CB 2.204 40.367 38.000 0.271 0.000 1.239 223 I HN 0.656 nan 8.210 nan 0.000 0.420 224 H N 5.634 124.802 119.070 0.163 0.000 2.529 224 H HA 0.738 5.294 4.556 0.000 0.000 0.348 224 H C -1.693 173.738 175.328 0.172 0.000 1.079 224 H CA -0.401 55.755 56.048 0.180 0.000 1.198 224 H CB 1.437 31.293 29.762 0.157 0.000 1.521 224 H HN 0.322 nan 8.280 nan 0.000 0.514 225 L N 3.693 124.813 121.223 -0.172 0.000 2.354 225 L HA 0.796 5.136 4.340 0.000 0.000 0.269 225 L C -0.039 176.805 176.870 -0.043 0.000 1.005 225 L CA -0.186 54.646 54.840 -0.013 0.000 0.819 225 L CB 2.245 44.310 42.059 0.010 0.000 1.311 225 L HN 0.897 nan 8.230 nan 0.000 0.423 226 G N 0.165 109.019 108.800 0.091 0.000 2.658 226 G HA2 0.626 4.586 3.960 0.000 0.000 0.301 226 G HA3 0.626 4.586 3.960 0.000 0.000 0.301 226 G C -1.305 173.578 174.900 -0.029 0.000 1.481 226 G CA 0.031 45.133 45.100 0.002 0.000 0.931 226 G HN 0.855 nan 8.290 nan 0.000 0.573 227 G N -1.090 107.536 108.800 -0.291 0.000 2.576 227 G HA2 0.644 4.604 3.960 0.000 0.000 0.290 227 G HA3 0.644 4.604 3.960 0.000 0.000 0.290 227 G C -1.544 173.024 174.900 -0.554 0.000 1.442 227 G CA -0.438 44.470 45.100 -0.320 0.000 0.792 227 G HN 1.198 nan 8.290 nan 0.000 0.491 228 V N 0.770 120.344 119.914 -0.566 0.000 2.406 228 V HA 0.669 4.789 4.120 0.000 0.000 0.272 228 V C -0.777 174.914 176.094 -0.672 0.000 1.043 228 V CA -0.119 61.973 62.300 -0.347 0.000 0.915 228 V CB 0.175 31.938 31.823 -0.100 0.000 0.988 228 V HN 0.481 nan 8.190 nan 0.000 0.466 229 F N 1.692 121.692 119.950 0.085 0.000 2.588 229 F HA 0.462 4.989 4.527 0.000 0.000 0.314 229 F C 0.208 176.077 175.800 0.116 0.000 1.069 229 F CA -0.913 57.132 58.000 0.075 0.000 0.931 229 F CB 1.642 40.666 39.000 0.039 0.000 1.260 229 F HN 0.332 nan 8.300 nan 0.000 0.465 230 E N 3.321 123.699 120.200 0.298 0.000 2.152 230 E HA 0.367 4.717 4.350 0.000 0.000 0.285 230 E C -1.484 175.241 176.600 0.209 0.000 1.043 230 E CA -0.128 56.401 56.400 0.215 0.000 0.839 230 E CB 0.733 30.517 29.700 0.141 0.000 1.069 230 E HN 0.612 nan 8.360 nan 0.000 0.399 231 L N 4.803 126.180 121.223 0.257 0.000 2.329 231 L HA 0.266 4.606 4.340 0.000 0.000 0.279 231 L C 0.332 177.300 176.870 0.164 0.000 1.014 231 L CA -0.904 54.038 54.840 0.170 0.000 0.814 231 L CB 1.684 43.791 42.059 0.080 0.000 1.257 231 L HN 0.485 nan 8.230 nan 0.000 0.424 232 Q N 2.446 122.300 119.800 0.089 0.000 2.215 232 Q HA 0.556 4.896 4.340 0.000 0.000 0.256 232 Q C -2.758 173.276 176.000 0.057 0.000 0.972 232 Q CA -2.699 53.149 55.803 0.075 0.000 0.889 232 Q CB 0.666 29.433 28.738 0.048 0.000 1.281 232 Q HN 0.222 nan 8.270 nan 0.000 0.456 233 P HA 0.009 nan 4.420 nan 0.000 0.264 233 P C 0.626 177.936 177.300 0.017 0.000 1.179 233 P CA 1.862 64.987 63.100 0.040 0.000 0.763 233 P CB 0.085 31.808 31.700 0.037 0.000 0.806 234 G N 1.120 109.924 108.800 0.007 0.000 2.189 234 G HA2 -0.214 3.746 3.960 0.000 0.000 0.267 234 G HA3 -0.214 3.746 3.960 0.000 0.000 0.267 234 G C 0.441 175.337 174.900 -0.007 0.000 0.975 234 G CA 0.081 45.180 45.100 -0.002 0.000 0.644 234 G HN 0.870 nan 8.290 nan 0.000 0.537 235 A N -0.238 122.574 122.820 -0.012 0.000 2.388 235 A HA 0.778 5.098 4.320 0.000 0.000 0.257 235 A C 0.566 178.138 177.584 -0.020 0.000 1.095 235 A CA 0.911 52.940 52.037 -0.012 0.000 0.791 235 A CB 0.759 19.750 19.000 -0.016 0.000 1.029 235 A HN 1.055 nan 8.150 nan 0.000 0.489 236 S N -0.461 115.255 115.700 0.026 0.000 2.568 236 S HA 0.699 5.169 4.470 0.000 0.000 0.293 236 S C -0.336 174.360 174.600 0.159 0.000 1.089 236 S CA -0.363 57.878 58.200 0.068 0.000 0.945 236 S CB 1.698 64.949 63.200 0.084 0.000 1.077 236 S HN 1.476 nan 8.310 nan 0.000 0.485 237 V N 0.183 120.220 119.914 0.205 0.000 2.914 237 V HA 1.022 5.142 4.120 0.000 0.000 0.314 237 V C -1.243 175.165 176.094 0.523 0.000 1.084 237 V CA -1.051 61.394 62.300 0.241 0.000 0.963 237 V CB 1.162 33.050 31.823 0.108 0.000 1.025 237 V HN 0.917 nan 8.190 nan 0.000 0.432 238 F N 0.404 120.391 119.950 0.063 0.000 2.703 238 F HA 0.864 5.391 4.527 0.000 0.000 0.308 238 F C -1.162 174.488 175.800 -0.250 0.000 1.126 238 F CA -1.373 56.575 58.000 -0.086 0.000 0.959 238 F CB 0.959 39.966 39.000 0.012 0.000 1.297 238 F HN 0.441 nan 8.300 nan 0.000 0.441 239 V N 2.284 122.038 119.914 -0.265 0.000 2.539 239 V HA 0.506 4.626 4.120 0.000 0.000 0.292 239 V C -0.756 175.346 176.094 0.014 0.000 1.045 239 V CA -0.437 61.739 62.300 -0.206 0.000 0.945 239 V CB 1.506 33.244 31.823 -0.141 0.000 0.993 239 V HN 0.802 nan 8.190 nan 0.000 0.464 240 N N 3.150 121.823 118.700 -0.045 0.000 2.519 240 N HA 0.441 5.181 4.740 0.000 0.000 0.286 240 N C -0.872 174.585 175.510 -0.088 0.000 1.079 240 N CA -0.347 52.698 53.050 -0.008 0.000 0.878 240 N CB 1.921 40.418 38.487 0.017 0.000 1.375 240 N HN 0.542 nan 8.380 nan 0.000 0.514 241 V N 1.172 121.017 119.914 -0.116 0.000 3.096 241 V HA 0.630 4.750 4.120 0.000 0.000 0.319 241 V C 1.542 177.422 176.094 -0.357 0.000 1.082 241 V CA -0.003 62.126 62.300 -0.286 0.000 1.022 241 V CB 0.809 32.462 31.823 -0.283 0.000 1.103 241 V HN 0.674 nan 8.190 nan 0.000 0.455 242 T N -2.843 111.346 114.554 -0.608 0.000 3.009 242 T HA 0.097 4.447 4.350 0.000 0.000 0.258 242 T C 0.433 174.924 174.700 -0.348 0.000 1.063 242 T CA 0.989 62.827 62.100 -0.438 0.000 1.139 242 T CB -0.221 68.377 68.868 -0.450 0.000 0.890 242 T HN 0.763 nan 8.240 nan 0.000 0.471 243 D N 2.627 122.760 120.400 -0.446 0.000 2.502 243 D HA 0.221 4.861 4.640 0.000 0.000 0.301 243 D C -1.896 174.399 176.300 -0.008 0.000 1.202 243 D CA -1.448 52.471 54.000 -0.134 0.000 0.878 243 D CB 1.633 42.454 40.800 0.036 0.000 1.062 243 D HN 0.269 nan 8.370 nan 0.000 0.499 244 P HA -0.151 nan 4.420 nan 0.000 0.224 244 P C 1.135 178.473 177.300 0.064 0.000 1.142 244 P CA 0.839 63.953 63.100 0.023 0.000 0.778 244 P CB 0.138 31.829 31.700 -0.015 0.000 0.764 245 S N -2.066 113.668 115.700 0.057 0.000 2.701 245 S HA 0.094 4.564 4.470 0.000 0.000 0.220 245 S C 1.540 176.185 174.600 0.076 0.000 0.954 245 S CA -0.027 58.209 58.200 0.059 0.000 0.936 245 S CB -0.441 62.780 63.200 0.035 0.000 0.777 245 S HN 0.253 nan 8.310 nan 0.000 0.518 246 Q N -0.050 119.827 119.800 0.129 0.000 2.288 246 Q HA 0.297 4.637 4.340 0.000 0.000 0.256 246 Q C 0.232 176.279 176.000 0.077 0.000 0.835 246 Q CA -0.056 55.835 55.803 0.146 0.000 0.958 246 Q CB 0.773 29.693 28.738 0.303 0.000 1.125 246 Q HN 0.460 nan 8.270 nan 0.000 0.513 247 V N 2.700 122.660 119.914 0.076 0.000 2.506 247 V HA -0.031 4.090 4.120 0.000 0.000 0.296 247 V C -0.267 175.565 176.094 -0.437 0.000 1.004 247 V CA 0.397 62.646 62.300 -0.084 0.000 1.150 247 V CB 0.575 32.365 31.823 -0.054 0.000 0.911 247 V HN 0.154 nan 8.190 nan 0.000 0.476 248 S N 7.610 123.100 115.700 -0.351 0.000 2.505 248 S HA 0.302 4.772 4.470 0.000 0.000 0.276 248 S C 0.562 174.947 174.600 -0.358 0.000 1.274 248 S CA -0.395 57.571 58.200 -0.390 0.000 1.053 248 S CB 0.321 63.230 63.200 -0.484 0.000 0.919 248 S HN 0.899 nan 8.310 nan 0.000 0.490 249 H N 1.554 120.631 119.070 0.013 0.000 2.529 249 H HA 0.192 4.749 4.556 0.000 0.000 0.277 249 H C 1.500 176.926 175.328 0.164 0.000 1.004 249 H CA -0.100 55.996 56.048 0.081 0.000 1.167 249 H CB -0.359 29.422 29.762 0.032 0.000 1.445 249 H HN 0.716 nan 8.280 nan 0.000 0.554 250 G N 1.102 110.069 108.800 0.279 0.000 2.474 250 G HA2 -0.088 3.872 3.960 0.000 0.000 0.233 250 G HA3 -0.088 3.872 3.960 0.000 0.000 0.233 250 G C 0.145 175.304 174.900 0.432 0.000 1.278 250 G CA -0.148 45.192 45.100 0.401 0.000 0.861 250 G HN 0.154 nan 8.290 nan 0.000 0.567 251 T N 1.278 115.989 114.554 0.262 0.000 2.709 251 T HA 0.311 4.661 4.350 0.000 0.000 0.269 251 T C 1.632 176.382 174.700 0.084 0.000 1.008 251 T CA 1.847 64.049 62.100 0.169 0.000 1.194 251 T CB -0.117 68.820 68.868 0.114 0.000 0.986 251 T HN 1.886 nan 8.240 nan 0.000 0.508 252 G N 2.811 111.693 108.800 0.138 0.000 2.159 252 G HA2 -0.290 3.670 3.960 0.000 0.000 0.256 252 G HA3 -0.290 3.670 3.960 0.000 0.000 0.256 252 G C 0.644 175.571 174.900 0.045 0.000 0.977 252 G CA 0.105 45.254 45.100 0.080 0.000 0.652 252 G HN 0.657 nan 8.290 nan 0.000 0.531 253 F N 1.049 121.092 119.950 0.155 0.000 2.179 253 F HA 0.265 4.792 4.527 0.000 0.000 0.292 253 F C 1.775 177.687 175.800 0.187 0.000 1.089 253 F CA 1.848 59.927 58.000 0.131 0.000 1.295 253 F CB 0.282 39.327 39.000 0.075 0.000 1.041 253 F HN 0.086 nan 8.300 nan 0.000 0.487 254 T N 1.151 115.970 114.554 0.441 0.000 2.815 254 T HA 0.508 4.858 4.350 0.000 0.000 0.289 254 T C -0.390 174.659 174.700 0.581 0.000 1.000 254 T CA -0.607 61.767 62.100 0.457 0.000 0.958 254 T CB 1.190 70.284 68.868 0.377 0.000 0.944 254 T HN 0.069 nan 8.240 nan 0.000 0.442 255 S N 2.474 118.503 115.700 0.548 0.000 2.745 255 S HA 0.927 5.397 4.470 0.000 0.000 0.306 255 S C -1.357 173.286 174.600 0.072 0.000 1.137 255 S CA -0.949 57.488 58.200 0.396 0.000 0.900 255 S CB 2.048 65.492 63.200 0.407 0.000 1.176 255 S HN 0.515 nan 8.310 nan 0.000 0.520 256 F N -0.476 119.127 119.950 -0.578 0.000 2.635 256 F HA 0.728 5.255 4.527 0.000 0.000 0.314 256 F C -0.342 174.984 175.800 -0.789 0.000 1.119 256 F CA 0.204 57.634 58.000 -0.951 0.000 1.000 256 F CB 1.313 39.091 39.000 -2.036 0.000 1.278 256 F HN 1.181 nan 8.300 nan 0.000 0.446 257 G N 3.551 111.475 108.800 -1.461 0.000 2.495 257 G HA2 0.689 4.650 3.960 0.000 0.000 0.294 257 G HA3 0.689 4.650 3.960 0.000 0.000 0.294 257 G C -2.539 171.705 174.900 -1.093 0.000 1.397 257 G CA -0.245 44.123 45.100 -1.220 0.000 0.790 257 G HN 1.372 nan 8.290 nan 0.000 0.486 258 L N -1.909 119.104 121.223 -0.349 0.000 2.671 258 L HA 0.975 5.315 4.340 0.000 0.000 0.259 258 L C -1.428 175.576 176.870 0.223 0.000 1.021 258 L CA -1.170 53.664 54.840 -0.009 0.000 0.871 258 L CB 1.774 43.732 42.059 -0.167 0.000 1.472 258 L HN 1.194 nan 8.230 nan 0.000 0.410 259 L N -1.504 119.929 121.223 0.350 0.000 2.472 259 L HA 0.724 5.064 4.340 0.000 0.000 0.260 259 L C -0.751 176.306 176.870 0.312 0.000 0.963 259 L CA -0.810 54.211 54.840 0.301 0.000 0.829 259 L CB 1.891 44.096 42.059 0.243 0.000 1.348 259 L HN 0.807 nan 8.230 nan 0.000 0.408 260 K N 2.533 123.026 120.400 0.156 0.000 2.227 260 K HA 0.644 4.965 4.320 0.000 0.000 0.280 260 K C -0.543 175.972 176.600 -0.143 0.000 1.041 260 K CA -0.572 55.589 56.287 -0.210 0.000 0.905 260 K CB 0.751 32.978 32.500 -0.455 0.000 1.068 260 K HN 0.777 nan 8.250 nan 0.000 0.470 261 L N 0.000 121.133 121.223 -0.149 0.000 2.949 261 L HA 0.000 4.340 4.340 0.000 0.000 0.249 261 L CA 0.000 54.789 54.840 -0.085 0.000 0.813 261 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502