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 2pkh_1_D DATA FIRST_RESID 109 DATA SEQUENCE RHTCKVXVLK EEAAGSERAL ALDXREGQRV FHSLIVHFEN DIPVQIEDRF DATA SEQUENCE VNAQVAPDYL KQDFTLQTPY AYLSQVAPLT EGEHVVEAIL AEADECKLLQ DATA SEQUENCE IDAGEPCLLI RRRTWSGRQP VTAARLIHPG SRHRLEGRFT K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 109 R HA 0.000 nan 4.340 nan 0.000 0.208 109 R C 0.000 176.390 176.300 0.150 0.000 0.893 109 R CA 0.000 56.160 56.100 0.099 0.000 0.921 109 R CB 0.000 30.333 30.300 0.055 0.000 0.687 110 H N 2.573 121.694 119.070 0.086 0.000 2.458 110 H HA 0.587 5.143 4.556 0.000 0.000 0.330 110 H C -0.827 174.572 175.328 0.119 0.000 1.111 110 H CA 0.245 56.367 56.048 0.124 0.000 1.245 110 H CB 1.590 31.429 29.762 0.128 0.000 1.456 110 H HN 0.697 nan 8.280 nan 0.000 0.488 111 T N 1.637 115.982 114.554 -0.349 0.000 2.868 111 T HA 0.545 4.895 4.350 0.000 0.000 0.306 111 T C -0.352 174.225 174.700 -0.205 0.000 1.224 111 T CA -0.800 61.205 62.100 -0.158 0.000 1.012 111 T CB 0.854 69.656 68.868 -0.110 0.000 1.221 111 T HN 0.812 nan 8.240 nan 0.000 0.499 112 C N 0.020 119.269 119.300 -0.084 0.000 3.173 112 C HA 0.896 5.356 4.460 0.000 0.000 0.310 112 C C -1.171 173.823 174.990 0.007 0.000 1.306 112 C CA -0.992 57.986 59.018 -0.066 0.000 1.426 112 C CB 0.983 28.473 27.740 -0.417 0.000 1.800 112 C HN 1.279 nan 8.230 nan 0.000 0.470 113 K N 1.992 122.435 120.400 0.070 0.000 2.413 113 K HA 0.692 5.012 4.320 0.000 0.000 0.257 113 K C -0.380 176.228 176.600 0.013 0.000 0.946 113 K CA -0.374 55.947 56.287 0.056 0.000 0.823 113 K CB 1.779 34.367 32.500 0.147 0.000 1.109 113 K HN 0.724 nan 8.250 nan 0.000 0.427 117 L N 6.814 128.037 121.223 -0.000 0.000 2.568 117 L HA 0.853 5.194 4.340 0.000 0.000 0.262 117 L C -0.671 176.255 176.870 0.093 0.000 0.980 117 L CA 0.101 54.990 54.840 0.080 0.000 0.882 117 L CB 1.193 43.302 42.059 0.085 0.000 1.198 117 L HN 1.002 nan 8.230 nan 0.000 0.425 118 K N 2.171 122.666 120.400 0.159 0.000 2.533 118 K HA 0.519 4.839 4.320 0.000 0.000 0.284 118 K C -1.384 175.413 176.600 0.329 0.000 1.025 118 K CA -0.911 55.490 56.287 0.189 0.000 0.900 118 K CB 1.895 34.475 32.500 0.133 0.000 1.519 118 K HN 0.354 nan 8.250 nan 0.000 0.432 119 E N 0.792 121.183 120.200 0.319 0.000 2.249 119 E HA 0.191 4.541 4.350 0.000 0.000 0.280 119 E C -1.145 175.556 176.600 0.168 0.000 1.016 119 E CA -0.238 56.358 56.400 0.327 0.000 0.830 119 E CB 1.157 31.045 29.700 0.315 0.000 1.081 119 E HN 0.496 nan 8.360 nan 0.000 0.395 120 E N 0.967 121.228 120.200 0.101 0.000 2.413 120 E HA 0.467 4.817 4.350 0.000 0.000 0.277 120 E C -1.414 175.172 176.600 -0.024 0.000 0.958 120 E CA -1.027 55.400 56.400 0.045 0.000 0.779 120 E CB 1.764 31.494 29.700 0.051 0.000 1.278 120 E HN 0.582 nan 8.360 nan 0.000 0.456 121 A N 0.892 123.688 122.820 -0.041 0.000 2.425 121 A HA 0.447 4.767 4.320 0.000 0.000 0.249 121 A C 1.068 178.586 177.584 -0.111 0.000 1.084 121 A CA 0.653 52.648 52.037 -0.069 0.000 0.781 121 A CB 0.489 19.456 19.000 -0.056 0.000 1.019 121 A HN 0.762 nan 8.150 nan 0.000 0.490 122 A N 2.370 125.114 122.820 -0.127 0.000 1.940 122 A HA 0.377 4.697 4.320 0.000 0.000 0.219 122 A C 1.824 179.281 177.584 -0.212 0.000 1.176 122 A CA 1.954 53.880 52.037 -0.185 0.000 0.631 122 A CB -1.313 17.596 19.000 -0.151 0.000 0.814 122 A HN 2.918 nan 8.150 nan 0.000 0.446 123 G N -2.123 106.589 108.800 -0.147 0.000 2.877 123 G HA2 -0.153 3.808 3.960 0.000 0.000 0.279 123 G HA3 -0.153 3.808 3.960 0.000 0.000 0.279 123 G C 0.709 175.527 174.900 -0.137 0.000 1.431 123 G CA 0.132 45.151 45.100 -0.135 0.000 0.883 123 G HN 0.706 nan 8.290 nan 0.000 0.547 124 S N -0.328 115.305 115.700 -0.112 0.000 2.348 124 S HA -0.073 4.397 4.470 0.000 0.000 0.221 124 S C 2.029 176.569 174.600 -0.100 0.000 1.033 124 S CA 1.972 60.119 58.200 -0.088 0.000 1.010 124 S CB -0.263 62.897 63.200 -0.067 0.000 0.891 124 S HN 0.618 nan 8.310 nan 0.000 0.442 125 E N 0.681 120.803 120.200 -0.129 0.000 2.047 125 E HA -0.083 4.267 4.350 0.000 0.000 0.191 125 E C 2.404 178.902 176.600 -0.170 0.000 0.987 125 E CA 0.754 57.080 56.400 -0.123 0.000 0.799 125 E CB -0.023 29.599 29.700 -0.130 0.000 0.752 125 E HN 0.372 nan 8.360 nan 0.000 0.449 126 R N 0.238 120.520 120.500 -0.364 0.000 2.092 126 R HA -0.043 4.297 4.340 0.000 0.000 0.231 126 R C 2.358 178.574 176.300 -0.141 0.000 1.119 126 R CA 0.883 56.680 56.100 -0.505 0.000 0.970 126 R CB -0.250 29.388 30.300 -1.103 0.000 0.864 126 R HN 0.072 nan 8.270 nan 0.000 0.440 127 A N 1.715 124.454 122.820 -0.134 0.000 1.883 127 A HA -0.162 4.158 4.320 0.000 0.000 0.217 127 A C 2.162 179.728 177.584 -0.031 0.000 1.186 127 A CA 1.095 53.090 52.037 -0.069 0.000 0.624 127 A CB -0.611 18.348 19.000 -0.069 0.000 0.822 127 A HN 0.244 nan 8.150 nan 0.000 0.444 128 L N -0.805 120.402 121.223 -0.027 0.000 2.017 128 L HA -0.222 4.118 4.340 0.000 0.000 0.208 128 L C 3.036 179.918 176.870 0.020 0.000 1.073 128 L CA 1.578 56.417 54.840 -0.002 0.000 0.745 128 L CB -0.623 41.436 42.059 0.000 0.000 0.894 128 L HN 0.467 nan 8.230 nan 0.000 0.432 129 A N -0.256 122.598 122.820 0.056 0.000 1.948 129 A HA -0.199 4.121 4.320 0.000 0.000 0.220 129 A C 1.862 179.432 177.584 -0.024 0.000 1.177 129 A CA 1.628 53.713 52.037 0.081 0.000 0.636 129 A CB -0.484 18.688 19.000 0.286 0.000 0.815 129 A HN 0.530 nan 8.150 nan 0.000 0.449 130 L N -0.981 120.243 121.223 0.002 0.000 2.910 130 L HA 0.171 4.511 4.340 0.000 0.000 0.252 130 L C 0.244 177.061 176.870 -0.089 0.000 1.195 130 L CA -0.258 54.527 54.840 -0.092 0.000 1.003 130 L CB -0.422 41.630 42.059 -0.012 0.000 1.328 130 L HN 0.397 nan 8.230 nan 0.000 0.540 134 E N 0.258 120.428 120.200 -0.051 0.000 2.152 134 E HA -0.063 4.287 4.350 0.000 0.000 0.192 134 E C 1.507 178.068 176.600 -0.065 0.000 0.983 134 E CA 1.299 57.661 56.400 -0.063 0.000 0.818 134 E CB 0.097 29.763 29.700 -0.057 0.000 0.758 134 E HN 0.737 nan 8.360 nan 0.000 0.467 135 G N 0.648 109.417 108.800 -0.051 0.000 2.712 135 G HA2 -0.120 3.840 3.960 0.000 0.000 0.212 135 G HA3 -0.120 3.840 3.960 0.000 0.000 0.212 135 G C 0.565 175.433 174.900 -0.053 0.000 1.142 135 G CA -0.214 44.858 45.100 -0.047 0.000 0.789 135 G HN 0.119 nan 8.290 nan 0.000 0.535 136 Q N 0.933 120.696 119.800 -0.061 0.000 2.337 136 Q HA 0.164 4.504 4.340 0.000 0.000 0.270 136 Q C -0.005 175.937 176.000 -0.096 0.000 1.002 136 Q CA -0.059 55.701 55.803 -0.072 0.000 0.888 136 Q CB 0.816 29.513 28.738 -0.068 0.000 1.222 136 Q HN 0.206 nan 8.270 nan 0.000 0.400 137 R N 1.531 121.961 120.500 -0.117 0.000 2.389 137 R HA 0.190 4.530 4.340 0.000 0.000 0.295 137 R C -0.001 176.154 176.300 -0.242 0.000 1.075 137 R CA -0.138 55.865 56.100 -0.162 0.000 1.005 137 R CB 0.101 30.296 30.300 -0.175 0.000 0.987 137 R HN 0.450 nan 8.270 nan 0.000 0.452 138 V N 0.055 119.842 119.914 -0.210 0.000 2.919 138 V HA 0.655 4.775 4.120 0.000 0.000 0.316 138 V C -0.573 175.408 176.094 -0.189 0.000 1.077 138 V CA -1.087 61.081 62.300 -0.220 0.000 0.977 138 V CB 1.510 33.298 31.823 -0.058 0.000 1.039 138 V HN 0.414 nan 8.190 nan 0.000 0.441 139 F N 1.778 121.734 119.950 0.010 0.000 2.425 139 F HA 0.619 5.146 4.527 0.000 0.000 0.331 139 F C 0.300 176.161 175.800 0.102 0.000 1.085 139 F CA -0.445 57.586 58.000 0.052 0.000 1.028 139 F CB 0.966 39.972 39.000 0.009 0.000 1.177 139 F HN 0.848 nan 8.300 nan 0.000 0.487 140 H N 0.864 120.113 119.070 0.298 0.000 2.689 140 H HA 0.585 5.141 4.556 0.000 0.000 0.346 140 H C -1.409 174.084 175.328 0.275 0.000 1.037 140 H CA -0.717 55.469 56.048 0.229 0.000 1.234 140 H CB 1.529 31.383 29.762 0.152 0.000 1.572 140 H HN 0.704 nan 8.280 nan 0.000 0.524 141 S N 5.394 121.230 115.700 0.226 0.000 2.513 141 S HA 0.477 4.947 4.470 0.000 0.000 0.299 141 S C -0.949 173.611 174.600 -0.065 0.000 1.087 141 S CA -1.022 57.210 58.200 0.053 0.000 1.012 141 S CB 2.369 65.664 63.200 0.158 0.000 1.044 141 S HN 0.570 nan 8.310 nan 0.000 0.485 142 L N 3.215 124.357 121.223 -0.135 0.000 2.372 142 L HA 0.671 5.011 4.340 0.000 0.000 0.274 142 L C -1.692 175.165 176.870 -0.022 0.000 0.988 142 L CA -0.780 54.029 54.840 -0.051 0.000 0.833 142 L CB 0.874 42.894 42.059 -0.065 0.000 1.236 142 L HN 0.790 nan 8.230 nan 0.000 0.410 143 I N 5.182 125.752 120.570 0.000 0.000 2.465 143 I HA 0.436 4.606 4.170 0.000 0.000 0.291 143 I C -0.755 175.337 176.117 -0.040 0.000 1.014 143 I CA -0.914 60.370 61.300 -0.027 0.000 1.093 143 I CB 2.243 40.225 38.000 -0.031 0.000 1.267 143 I HN 0.204 nan 8.210 nan 0.000 0.431 144 V N 5.277 125.131 119.914 -0.100 0.000 2.435 144 V HA 0.381 4.502 4.120 0.000 0.000 0.290 144 V C -0.134 175.749 176.094 -0.352 0.000 1.030 144 V CA -0.623 61.557 62.300 -0.200 0.000 0.881 144 V CB 1.417 33.086 31.823 -0.256 0.000 0.983 144 V HN 0.591 nan 8.190 nan 0.000 0.445 145 H N 3.823 122.689 119.070 -0.340 0.000 2.479 145 H HA 0.572 5.128 4.556 0.000 0.000 0.335 145 H C -1.363 173.642 175.328 -0.538 0.000 1.142 145 H CA -0.186 55.704 56.048 -0.264 0.000 1.234 145 H CB 1.883 31.667 29.762 0.036 0.000 1.503 145 H HN 0.478 nan 8.280 nan 0.000 0.510 146 F N 0.565 120.411 119.950 -0.172 0.000 2.569 146 F HA 0.227 4.754 4.527 0.000 0.000 0.312 146 F C 0.154 175.904 175.800 -0.083 0.000 1.109 146 F CA -0.706 57.231 58.000 -0.106 0.000 0.919 146 F CB 2.132 41.053 39.000 -0.132 0.000 1.211 146 F HN 0.409 nan 8.300 nan 0.000 0.446 147 E N 1.562 121.884 120.200 0.203 0.000 2.145 147 E HA 0.310 4.660 4.350 0.000 0.000 0.270 147 E C -0.804 175.887 176.600 0.152 0.000 0.906 147 E CA -0.670 55.842 56.400 0.187 0.000 0.761 147 E CB 0.790 30.595 29.700 0.175 0.000 1.116 147 E HN 0.669 nan 8.360 nan 0.000 0.408 148 N N 4.273 123.042 118.700 0.116 0.000 2.705 148 N HA -0.230 4.510 4.740 0.000 0.000 0.255 148 N C -0.984 174.572 175.510 0.076 0.000 1.008 148 N CA 0.467 53.563 53.050 0.076 0.000 0.742 148 N CB -0.651 37.876 38.487 0.067 0.000 0.906 148 N HN 0.710 nan 8.380 nan 0.000 0.541 149 D N -2.231 118.215 120.400 0.076 0.000 3.079 149 D HA -0.203 4.437 4.640 0.000 0.000 0.214 149 D C -0.227 176.206 176.300 0.222 0.000 1.145 149 D CA 1.135 55.155 54.000 0.033 0.000 0.958 149 D CB -0.991 39.777 40.800 -0.052 0.000 1.117 149 D HN 0.593 nan 8.370 nan 0.000 0.416 150 I N 0.970 121.706 120.570 0.277 0.000 2.339 150 I HA 0.238 4.408 4.170 0.000 0.000 0.290 150 I C -2.195 174.046 176.117 0.206 0.000 0.994 150 I CA -2.022 59.420 61.300 0.237 0.000 1.191 150 I CB 1.727 39.802 38.000 0.126 0.000 1.343 150 I HN -0.375 nan 8.210 nan 0.000 0.458 151 P HA -0.036 nan 4.420 nan 0.000 0.267 151 P C 0.593 177.793 177.300 -0.166 0.000 1.209 151 P CA 0.100 62.979 63.100 -0.368 0.000 0.763 151 P CB 0.634 32.152 31.700 -0.303 0.000 0.816 152 V N 0.339 120.152 119.914 -0.168 0.000 3.548 152 V HA 0.299 4.419 4.120 0.000 0.000 0.279 152 V C 0.254 176.307 176.094 -0.067 0.000 1.446 152 V CA 0.376 62.651 62.300 -0.043 0.000 1.023 152 V CB -0.284 31.567 31.823 0.046 0.000 0.820 152 V HN 0.488 nan 8.190 nan 0.000 0.438 153 Q N 0.211 119.925 119.800 -0.144 0.000 2.352 153 Q HA 0.572 4.912 4.340 0.000 0.000 0.270 153 Q C -2.114 173.775 176.000 -0.184 0.000 1.006 153 Q CA -0.670 54.983 55.803 -0.250 0.000 0.880 153 Q CB 2.979 31.538 28.738 -0.298 0.000 1.392 153 Q HN 0.489 nan 8.270 nan 0.000 0.401 154 I N 2.748 123.192 120.570 -0.211 0.000 2.336 154 I HA 0.281 4.451 4.170 0.000 0.000 0.292 154 I C -0.173 175.878 176.117 -0.108 0.000 0.991 154 I CA -0.330 60.902 61.300 -0.113 0.000 1.227 154 I CB 1.612 39.561 38.000 -0.085 0.000 1.366 154 I HN 0.555 nan 8.210 nan 0.000 0.466 155 E N 6.084 126.280 120.200 -0.006 0.000 2.055 155 E HA 0.141 4.491 4.350 0.000 0.000 0.274 155 E C -1.316 175.316 176.600 0.055 0.000 0.949 155 E CA -0.556 55.851 56.400 0.013 0.000 0.775 155 E CB 0.924 30.660 29.700 0.060 0.000 1.097 155 E HN 0.408 nan 8.360 nan 0.000 0.404 156 D N 4.744 125.191 120.400 0.078 0.000 2.441 156 D HA 0.218 4.858 4.640 0.000 0.000 0.231 156 D C -1.003 175.432 176.300 0.225 0.000 1.073 156 D CA -0.374 53.732 54.000 0.176 0.000 0.850 156 D CB 0.525 41.428 40.800 0.171 0.000 1.062 156 D HN 0.396 nan 8.370 nan 0.000 0.524 157 R N 3.370 124.038 120.500 0.280 0.000 2.750 157 R HA 0.621 4.961 4.340 0.000 0.000 0.281 157 R C -1.260 175.237 176.300 0.328 0.000 0.972 157 R CA -0.734 55.483 56.100 0.196 0.000 0.912 157 R CB 1.153 31.514 30.300 0.102 0.000 1.187 157 R HN 0.311 nan 8.270 nan 0.000 0.464 158 F N 0.876 120.842 119.950 0.028 0.000 2.588 158 F HA 0.762 5.289 4.527 0.000 0.000 0.310 158 F C -1.556 174.169 175.800 -0.125 0.000 1.082 158 F CA -1.243 56.736 58.000 -0.037 0.000 0.929 158 F CB 1.746 40.704 39.000 -0.070 0.000 1.254 158 F HN 0.216 nan 8.300 nan 0.000 0.455 159 V N 2.106 121.993 119.914 -0.046 0.000 2.925 159 V HA 0.437 4.558 4.120 0.000 0.000 0.311 159 V C -1.185 174.842 176.094 -0.112 0.000 1.104 159 V CA -0.769 61.430 62.300 -0.168 0.000 0.954 159 V CB 1.918 33.557 31.823 -0.307 0.000 1.022 159 V HN 0.983 nan 8.190 nan 0.000 0.427 160 N N 4.265 122.899 118.700 -0.112 0.000 2.440 160 N HA 0.174 4.914 4.740 0.000 0.000 0.265 160 N C 0.974 176.369 175.510 -0.191 0.000 1.239 160 N CA 0.797 53.770 53.050 -0.128 0.000 0.909 160 N CB 1.812 40.239 38.487 -0.101 0.000 1.066 160 N HN 0.889 nan 8.380 nan 0.000 0.474 161 A N 4.158 126.753 122.820 -0.375 0.000 2.019 161 A HA -0.160 4.160 4.320 0.000 0.000 0.219 161 A C 1.866 179.333 177.584 -0.194 0.000 1.164 161 A CA 1.241 52.896 52.037 -0.638 0.000 0.644 161 A CB -0.252 18.113 19.000 -1.058 0.000 0.805 161 A HN 0.859 nan 8.150 nan 0.000 0.449 162 Q N -0.874 118.852 119.800 -0.123 0.000 2.297 162 Q HA -0.028 4.312 4.340 0.000 0.000 0.204 162 Q C 1.852 177.858 176.000 0.011 0.000 0.962 162 Q CA 1.182 56.964 55.803 -0.034 0.000 0.879 162 Q CB -0.060 28.653 28.738 -0.042 0.000 0.947 162 Q HN 0.512 nan 8.270 nan 0.000 0.462 163 V N -0.253 119.663 119.914 0.004 0.000 2.599 163 V HA 0.041 4.161 4.120 0.000 0.000 0.245 163 V C 0.777 176.918 176.094 0.078 0.000 1.046 163 V CA 1.198 63.511 62.300 0.022 0.000 1.065 163 V CB 0.473 32.286 31.823 -0.017 0.000 0.703 163 V HN 0.200 nan 8.190 nan 0.000 0.464 164 A N 0.616 123.535 122.820 0.164 0.000 3.105 164 A HA 0.536 4.856 4.320 0.000 0.000 0.336 164 A C -1.600 176.269 177.584 0.476 0.000 1.042 164 A CA -0.949 51.264 52.037 0.294 0.000 0.851 164 A CB 0.331 19.558 19.000 0.379 0.000 1.068 164 A HN 0.291 nan 8.150 nan 0.000 0.477 165 P HA -0.069 nan 4.420 nan 0.000 0.230 165 P C -0.055 177.448 177.300 0.340 0.000 1.158 165 P CA 1.116 64.473 63.100 0.428 0.000 0.769 165 P CB 0.339 32.182 31.700 0.239 0.000 0.807 166 D N -2.150 118.413 120.400 0.272 0.000 2.402 166 D HA 0.016 4.656 4.640 0.000 0.000 0.216 166 D C 1.381 177.704 176.300 0.038 0.000 1.128 166 D CA -0.405 53.669 54.000 0.123 0.000 0.833 166 D CB -0.585 40.302 40.800 0.145 0.000 0.971 166 D HN 0.122 nan 8.370 nan 0.000 0.503 167 Y N 1.483 121.758 120.300 -0.041 0.000 2.151 167 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 167 Y C 1.812 177.512 175.900 -0.333 0.000 1.166 167 Y CA 1.521 59.588 58.100 -0.055 0.000 1.163 167 Y CB -0.099 38.433 38.460 0.119 0.000 0.974 167 Y HN -0.036 nan 8.280 nan 0.000 0.511 168 L N 0.041 121.016 121.223 -0.414 0.000 2.551 168 L HA -0.148 4.192 4.340 0.000 0.000 0.228 168 L C 1.754 178.408 176.870 -0.360 0.000 1.153 168 L CA 1.028 55.656 54.840 -0.353 0.000 0.851 168 L CB -0.405 41.443 42.059 -0.352 0.000 0.959 168 L HN 0.174 nan 8.230 nan 0.000 0.451 169 K N -0.581 119.588 120.400 -0.386 0.000 2.487 169 K HA 0.026 4.346 4.320 0.000 0.000 0.192 169 K C 0.344 176.648 176.600 -0.493 0.000 1.027 169 K CA 0.130 56.209 56.287 -0.347 0.000 1.054 169 K CB 0.253 32.611 32.500 -0.237 0.000 0.824 169 K HN 0.236 nan 8.250 nan 0.000 0.510 170 Q N 0.817 120.126 119.800 -0.819 0.000 2.214 170 Q HA 0.102 4.443 4.340 0.000 0.000 0.251 170 Q C -0.758 174.621 176.000 -1.034 0.000 0.936 170 Q CA -0.275 54.875 55.803 -1.088 0.000 0.894 170 Q CB 1.342 28.988 28.738 -1.820 0.000 1.252 170 Q HN -0.047 nan 8.270 nan 0.000 0.448 171 D N 1.185 121.146 120.400 -0.732 0.000 2.467 171 D HA 0.171 4.811 4.640 0.000 0.000 0.220 171 D C -0.393 175.666 176.300 -0.401 0.000 1.103 171 D CA -0.516 53.201 54.000 -0.471 0.000 0.886 171 D CB -0.074 40.568 40.800 -0.262 0.000 1.025 171 D HN 0.232 nan 8.370 nan 0.000 0.514 172 F N 1.349 121.197 119.950 -0.170 0.000 2.802 172 F HA 0.021 4.548 4.527 0.000 0.000 0.302 172 F C 2.456 178.218 175.800 -0.063 0.000 1.211 172 F CA 0.481 58.409 58.000 -0.120 0.000 1.431 172 F CB -0.641 38.278 39.000 -0.136 0.000 1.114 172 F HN 0.371 nan 8.300 nan 0.000 0.567 173 T N -3.530 111.062 114.554 0.063 0.000 3.100 173 T HA 0.079 4.429 4.350 0.000 0.000 0.253 173 T C 1.567 176.301 174.700 0.058 0.000 1.118 173 T CA 0.650 62.779 62.100 0.048 0.000 1.058 173 T CB -0.209 68.661 68.868 0.003 0.000 0.953 173 T HN 0.363 nan 8.240 nan 0.000 0.515 174 L N -0.658 120.588 121.223 0.039 0.000 2.515 174 L HA 0.450 4.790 4.340 0.000 0.000 0.223 174 L C 0.923 177.841 176.870 0.079 0.000 1.079 174 L CA -0.012 54.850 54.840 0.036 0.000 0.857 174 L CB 0.228 42.277 42.059 -0.016 0.000 1.050 174 L HN 0.335 nan 8.230 nan 0.000 0.476 175 Q N -0.006 119.873 119.800 0.132 0.000 2.472 175 Q HA 0.241 4.581 4.340 0.000 0.000 0.281 175 Q C -0.853 175.324 176.000 0.295 0.000 0.997 175 Q CA -0.554 55.361 55.803 0.186 0.000 0.828 175 Q CB 2.127 30.968 28.738 0.171 0.000 1.443 175 Q HN 0.108 nan 8.270 nan 0.000 0.390 176 T N -0.312 114.396 114.554 0.257 0.000 2.904 176 T HA 0.344 4.694 4.350 0.000 0.000 0.290 176 T C -2.082 172.727 174.700 0.182 0.000 1.018 176 T CA -1.252 60.980 62.100 0.221 0.000 1.075 176 T CB 0.981 69.967 68.868 0.197 0.000 0.986 176 T HN 0.418 nan 8.240 nan 0.000 0.523 177 P HA -0.107 nan 4.420 nan 0.000 0.216 177 P C 0.960 178.338 177.300 0.130 0.000 1.150 177 P CA 0.882 63.807 63.100 -0.292 0.000 0.843 177 P CB -0.133 31.314 31.700 -0.422 0.000 0.787 178 Y N 0.343 120.680 120.300 0.062 0.000 2.163 178 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 178 Y C 2.333 178.290 175.900 0.095 0.000 1.136 178 Y CA 1.680 59.824 58.100 0.073 0.000 1.147 178 Y CB -0.855 37.627 38.460 0.038 0.000 0.987 178 Y HN -0.138 nan 8.280 nan 0.000 0.509 179 A N -0.753 122.163 122.820 0.161 0.000 1.969 179 A HA -0.197 4.123 4.320 0.000 0.000 0.218 179 A C 2.055 179.691 177.584 0.085 0.000 1.169 179 A CA 1.484 53.591 52.037 0.116 0.000 0.635 179 A CB -1.407 17.702 19.000 0.182 0.000 0.810 179 A HN 0.720 nan 8.150 nan 0.000 0.445 180 Y N 0.736 121.082 120.300 0.076 0.000 2.089 180 Y HA -0.155 4.395 4.550 0.000 0.000 0.282 180 Y C 1.880 177.810 175.900 0.049 0.000 1.139 180 Y CA 1.907 60.070 58.100 0.105 0.000 1.123 180 Y CB -0.525 38.092 38.460 0.262 0.000 0.980 180 Y HN 0.198 nan 8.280 nan 0.000 0.493 181 L N -0.665 120.437 121.223 -0.201 0.000 2.127 181 L HA -0.235 4.105 4.340 0.000 0.000 0.211 181 L C 2.517 179.183 176.870 -0.340 0.000 1.089 181 L CA 1.425 56.086 54.840 -0.299 0.000 0.757 181 L CB -0.793 41.183 42.059 -0.138 0.000 0.899 181 L HN 0.131 nan 8.230 nan 0.000 0.434 182 S N -0.542 114.938 115.700 -0.368 0.000 2.419 182 S HA -0.238 4.233 4.470 0.000 0.000 0.235 182 S C 1.918 176.409 174.600 -0.181 0.000 1.019 182 S CA 1.341 59.374 58.200 -0.279 0.000 0.982 182 S CB -0.148 62.927 63.200 -0.208 0.000 0.789 182 S HN 0.529 nan 8.310 nan 0.000 0.490 183 Q N -0.041 119.631 119.800 -0.213 0.000 2.402 183 Q HA 0.071 4.411 4.340 0.000 0.000 0.206 183 Q C 1.997 177.887 176.000 -0.183 0.000 0.919 183 Q CA 0.669 56.375 55.803 -0.162 0.000 0.923 183 Q CB 0.192 28.858 28.738 -0.121 0.000 1.048 183 Q HN 0.615 nan 8.270 nan 0.000 0.515 184 V N -3.545 116.208 119.914 -0.267 0.000 3.307 184 V HA 0.447 4.567 4.120 0.000 0.000 0.253 184 V C 0.587 176.620 176.094 -0.100 0.000 1.149 184 V CA 0.334 62.523 62.300 -0.185 0.000 1.112 184 V CB 0.137 31.826 31.823 -0.223 0.000 0.777 184 V HN 0.104 nan 8.190 nan 0.000 0.464 185 A N 0.779 123.536 122.820 -0.105 0.000 2.574 185 A HA 0.796 5.116 4.320 0.000 0.000 0.297 185 A C -3.262 174.288 177.584 -0.057 0.000 1.062 185 A CA -1.550 50.451 52.037 -0.059 0.000 0.686 185 A CB 1.246 20.220 19.000 -0.044 0.000 1.285 185 A HN 0.100 nan 8.150 nan 0.000 0.403 186 P HA 0.299 nan 4.420 nan 0.000 0.270 186 P C -0.850 176.452 177.300 0.002 0.000 1.242 186 P CA 0.344 63.437 63.100 -0.012 0.000 0.768 186 P CB 0.258 31.960 31.700 0.003 0.000 0.820 187 L N 4.018 125.239 121.223 -0.003 0.000 2.260 187 L HA 0.266 4.606 4.340 0.000 0.000 0.289 187 L C 1.569 178.485 176.870 0.077 0.000 1.057 187 L CA -0.114 54.748 54.840 0.036 0.000 0.811 187 L CB 0.764 42.822 42.059 -0.002 0.000 1.184 187 L HN 0.402 nan 8.230 nan 0.000 0.429 188 T N -1.599 113.014 114.554 0.098 0.000 2.971 188 T HA 0.191 4.541 4.350 0.000 0.000 0.252 188 T C 0.340 175.080 174.700 0.067 0.000 1.022 188 T CA -0.202 61.941 62.100 0.072 0.000 0.980 188 T CB 0.596 69.495 68.868 0.051 0.000 1.044 188 T HN 0.516 nan 8.240 nan 0.000 0.501 189 E N -0.593 119.675 120.200 0.114 0.000 2.352 189 E HA 0.581 4.931 4.350 0.000 0.000 0.280 189 E C -1.278 175.440 176.600 0.196 0.000 0.930 189 E CA -0.854 55.590 56.400 0.074 0.000 0.765 189 E CB 1.787 31.447 29.700 -0.067 0.000 1.219 189 E HN 0.367 nan 8.360 nan 0.000 0.434 190 G N 2.240 111.123 108.800 0.138 0.000 2.563 190 G HA2 0.586 4.546 3.960 0.000 0.000 0.302 190 G HA3 0.586 4.546 3.960 0.000 0.000 0.302 190 G C -1.185 173.769 174.900 0.090 0.000 1.301 190 G CA -0.505 44.704 45.100 0.183 0.000 0.965 190 G HN 0.449 nan 8.290 nan 0.000 0.480 191 E N -0.020 120.251 120.200 0.118 0.000 2.277 191 E HA 0.545 4.895 4.350 0.000 0.000 0.266 191 E C -0.851 175.766 176.600 0.029 0.000 0.901 191 E CA -0.924 55.476 56.400 -0.001 0.000 0.782 191 E CB 2.383 32.144 29.700 0.102 0.000 1.228 191 E HN 0.772 nan 8.360 nan 0.000 0.424 192 H N -1.686 117.413 119.070 0.048 0.000 3.016 192 H HA 0.692 5.248 4.556 0.000 0.000 0.362 192 H C -1.489 173.858 175.328 0.032 0.000 1.233 192 H CA -1.103 54.966 56.048 0.034 0.000 1.124 192 H CB 1.305 31.078 29.762 0.018 0.000 1.850 192 H HN 0.232 nan 8.280 nan 0.000 0.549 193 V N 2.261 122.335 119.914 0.267 0.000 2.612 193 V HA 0.255 4.375 4.120 0.000 0.000 0.301 193 V C -0.497 175.668 176.094 0.120 0.000 1.059 193 V CA -0.780 61.627 62.300 0.179 0.000 0.886 193 V CB 1.720 33.608 31.823 0.109 0.000 1.007 193 V HN 0.612 nan 8.190 nan 0.000 0.426 194 V N 4.392 124.357 119.914 0.084 0.000 2.459 194 V HA 0.647 4.767 4.120 0.000 0.000 0.295 194 V C -0.265 175.853 176.094 0.041 0.000 1.029 194 V CA -0.470 61.851 62.300 0.035 0.000 0.874 194 V CB 1.863 33.671 31.823 -0.025 0.000 0.985 194 V HN 0.967 nan 8.190 nan 0.000 0.438 195 E N 1.877 122.103 120.200 0.043 0.000 2.408 195 E HA 0.765 5.115 4.350 0.000 0.000 0.275 195 E C -0.989 175.634 176.600 0.039 0.000 0.935 195 E CA -0.924 55.499 56.400 0.039 0.000 0.775 195 E CB 2.500 32.225 29.700 0.042 0.000 1.277 195 E HN 0.795 nan 8.360 nan 0.000 0.455 196 A N 2.429 125.268 122.820 0.032 0.000 2.260 196 A HA 0.709 5.029 4.320 0.000 0.000 0.314 196 A C -0.405 177.196 177.584 0.030 0.000 1.257 196 A CA -0.367 51.689 52.037 0.031 0.000 0.871 196 A CB -0.306 18.708 19.000 0.023 0.000 1.166 196 A HN 0.566 nan 8.150 nan 0.000 0.522 197 I N -0.427 120.162 120.570 0.033 0.000 3.174 197 I HA 0.675 4.845 4.170 0.000 0.000 0.313 197 I C -1.157 174.975 176.117 0.026 0.000 1.155 197 I CA -1.236 60.081 61.300 0.028 0.000 0.977 197 I CB 1.789 39.807 38.000 0.030 0.000 1.248 197 I HN 0.412 nan 8.210 nan 0.000 0.453 198 L N 3.098 124.333 121.223 0.021 0.000 2.312 198 L HA 0.693 5.033 4.340 0.000 0.000 0.281 198 L C 0.672 177.553 176.870 0.018 0.000 1.070 198 L CA -0.631 54.220 54.840 0.019 0.000 0.805 198 L CB 1.530 43.599 42.059 0.016 0.000 1.174 198 L HN 0.895 nan 8.230 nan 0.000 0.434 199 A N 3.090 125.920 122.820 0.016 0.000 2.313 199 A HA 0.301 4.621 4.320 0.000 0.000 0.261 199 A C 0.097 177.688 177.584 0.011 0.000 1.090 199 A CA -0.547 51.497 52.037 0.012 0.000 0.807 199 A CB 0.279 19.283 19.000 0.008 0.000 1.055 199 A HN 0.671 nan 8.150 nan 0.000 0.492 200 E N 0.052 120.258 120.200 0.010 0.000 2.408 200 E HA 0.249 4.599 4.350 0.000 0.000 0.259 200 E C 1.484 178.091 176.600 0.010 0.000 1.110 200 E CA 0.566 56.972 56.400 0.010 0.000 0.929 200 E CB 0.565 30.272 29.700 0.011 0.000 0.971 200 E HN 0.673 nan 8.360 nan 0.000 0.438 201 A N 3.013 125.839 122.820 0.010 0.000 1.927 201 A HA -0.271 4.049 4.320 0.000 0.000 0.220 201 A C 1.566 179.157 177.584 0.012 0.000 1.185 201 A CA 2.347 54.391 52.037 0.011 0.000 0.639 201 A CB -0.555 18.451 19.000 0.010 0.000 0.820 201 A HN 0.721 nan 8.150 nan 0.000 0.451 202 D N -0.365 120.042 120.400 0.013 0.000 2.178 202 D HA -0.174 4.467 4.640 0.000 0.000 0.202 202 D C 1.567 177.875 176.300 0.013 0.000 0.974 202 D CA 1.490 55.499 54.000 0.015 0.000 0.841 202 D CB -0.722 40.089 40.800 0.019 0.000 0.953 202 D HN 0.668 nan 8.370 nan 0.000 0.478 203 E N -0.082 120.123 120.200 0.009 0.000 2.072 203 E HA -0.081 4.269 4.350 0.000 0.000 0.191 203 E C 2.356 178.955 176.600 -0.003 0.000 0.985 203 E CA 1.053 57.453 56.400 0.001 0.000 0.801 203 E CB -0.164 29.535 29.700 -0.000 0.000 0.750 203 E HN 0.283 nan 8.360 nan 0.000 0.452 204 C N 1.176 120.479 119.300 0.004 0.000 2.413 204 C HA -0.120 4.340 4.460 0.000 0.000 0.276 204 C C 2.533 177.528 174.990 0.009 0.000 1.248 204 C CA 0.553 59.575 59.018 0.006 0.000 1.742 204 C CB -0.585 27.162 27.740 0.010 0.000 2.017 204 C HN 0.363 nan 8.230 nan 0.000 0.481 205 K N 0.363 120.770 120.400 0.012 0.000 2.057 205 K HA -0.073 4.248 4.320 0.000 0.000 0.206 205 K C 1.853 178.466 176.600 0.022 0.000 1.050 205 K CA 1.240 57.538 56.287 0.018 0.000 0.935 205 K CB -0.238 32.274 32.500 0.019 0.000 0.715 205 K HN 0.477 nan 8.250 nan 0.000 0.439 206 L N 0.621 121.852 121.223 0.013 0.000 2.156 206 L HA -0.108 4.232 4.340 0.000 0.000 0.208 206 L C 2.061 178.922 176.870 -0.015 0.000 1.095 206 L CA 0.705 55.551 54.840 0.010 0.000 0.770 206 L CB -0.058 41.998 42.059 -0.005 0.000 0.914 206 L HN 0.145 nan 8.230 nan 0.000 0.439 207 L N -0.854 120.352 121.223 -0.027 0.000 2.567 207 L HA 0.042 4.382 4.340 0.000 0.000 0.225 207 L C 0.366 177.231 176.870 -0.008 0.000 1.119 207 L CA 0.012 54.821 54.840 -0.051 0.000 0.871 207 L CB -0.074 41.958 42.059 -0.045 0.000 1.036 207 L HN 0.309 nan 8.230 nan 0.000 0.459 208 Q N 1.397 121.208 119.800 0.018 0.000 2.447 208 Q HA -0.200 4.140 4.340 0.000 0.000 0.348 208 Q C -0.514 175.502 176.000 0.026 0.000 1.421 208 Q CA 0.572 56.395 55.803 0.033 0.000 0.978 208 Q CB -1.713 27.059 28.738 0.057 0.000 1.191 208 Q HN 0.622 nan 8.270 nan 0.000 0.371 209 I N -4.136 116.445 120.570 0.019 0.000 2.892 209 I HA 0.582 4.752 4.170 0.000 0.000 0.306 209 I C -0.125 176.002 176.117 0.018 0.000 1.078 209 I CA -1.580 59.731 61.300 0.019 0.000 1.032 209 I CB 1.783 39.793 38.000 0.017 0.000 1.229 209 I HN -0.243 nan 8.210 nan 0.000 0.435 210 D N 2.425 122.836 120.400 0.018 0.000 2.423 210 D HA 0.183 4.823 4.640 0.000 0.000 0.238 210 D C 1.120 177.429 176.300 0.015 0.000 1.142 210 D CA 0.457 54.467 54.000 0.016 0.000 0.884 210 D CB 1.716 42.526 40.800 0.016 0.000 1.199 210 D HN 0.748 nan 8.370 nan 0.000 0.438 211 A N 2.440 125.268 122.820 0.014 0.000 1.978 211 A HA -0.101 4.219 4.320 0.000 0.000 0.220 211 A C 1.952 179.544 177.584 0.014 0.000 1.170 211 A CA 1.902 53.947 52.037 0.013 0.000 0.636 211 A CB -0.570 18.437 19.000 0.012 0.000 0.810 211 A HN 0.605 nan 8.150 nan 0.000 0.448 212 G N -0.750 108.058 108.800 0.014 0.000 2.985 212 G HA2 0.201 4.161 3.960 0.000 0.000 0.209 212 G HA3 0.201 4.161 3.960 0.000 0.000 0.209 212 G C 0.434 175.343 174.900 0.016 0.000 1.165 212 G CA 0.468 45.576 45.100 0.014 0.000 0.776 212 G HN 0.570 nan 8.290 nan 0.000 0.541 213 E N 2.346 122.556 120.200 0.018 0.000 2.351 213 E HA 0.177 4.527 4.350 0.000 0.000 0.266 213 E C -2.032 174.582 176.600 0.023 0.000 1.031 213 E CA -2.040 54.373 56.400 0.021 0.000 0.911 213 E CB 0.589 30.302 29.700 0.023 0.000 0.986 213 E HN 0.072 nan 8.360 nan 0.000 0.446 214 P HA 0.036 nan 4.420 nan 0.000 0.271 214 P C -0.738 176.584 177.300 0.038 0.000 1.216 214 P CA -0.322 62.794 63.100 0.027 0.000 0.771 214 P CB 0.658 32.372 31.700 0.023 0.000 0.864 215 C N 3.217 122.543 119.300 0.043 0.000 2.634 215 C HA 0.433 4.893 4.460 0.000 0.000 0.313 215 C C 0.496 175.532 174.990 0.077 0.000 1.198 215 C CA -0.760 58.295 59.018 0.063 0.000 1.605 215 C CB 1.317 29.087 27.740 0.051 0.000 2.196 215 C HN 0.524 nan 8.230 nan 0.000 0.486 216 L N 3.061 124.357 121.223 0.122 0.000 2.315 216 L HA 0.323 4.664 4.340 0.000 0.000 0.283 216 L C -0.302 176.673 176.870 0.175 0.000 1.089 216 L CA -0.210 54.710 54.840 0.135 0.000 0.833 216 L CB 0.664 42.814 42.059 0.150 0.000 1.170 216 L HN 0.516 nan 8.230 nan 0.000 0.442 217 L N 6.743 128.032 121.223 0.110 0.000 2.275 217 L HA 0.516 4.856 4.340 0.000 0.000 0.288 217 L C -0.499 176.431 176.870 0.100 0.000 1.046 217 L CA 0.185 55.080 54.840 0.093 0.000 0.805 217 L CB 1.067 43.162 42.059 0.059 0.000 1.193 217 L HN 0.345 nan 8.230 nan 0.000 0.426 218 I N 5.715 126.351 120.570 0.111 0.000 2.382 218 I HA 0.470 4.640 4.170 0.000 0.000 0.286 218 I C -0.166 175.995 176.117 0.073 0.000 1.002 218 I CA -0.602 60.753 61.300 0.092 0.000 1.135 218 I CB 1.235 39.301 38.000 0.109 0.000 1.288 218 I HN 0.538 nan 8.210 nan 0.000 0.448 219 R N 6.264 126.812 120.500 0.079 0.000 2.393 219 R HA 0.671 5.011 4.340 0.000 0.000 0.310 219 R C -0.689 175.661 176.300 0.083 0.000 0.968 219 R CA -0.811 55.332 56.100 0.072 0.000 0.867 219 R CB 2.070 32.415 30.300 0.076 0.000 1.124 219 R HN 0.548 nan 8.270 nan 0.000 0.450 220 R N 1.720 122.250 120.500 0.049 0.000 2.744 220 R HA 0.485 4.825 4.340 0.000 0.000 0.279 220 R C -0.746 175.548 176.300 -0.010 0.000 0.977 220 R CA -1.036 55.095 56.100 0.051 0.000 0.906 220 R CB 2.895 33.218 30.300 0.039 0.000 1.197 220 R HN 0.447 nan 8.270 nan 0.000 0.463 221 R N 0.869 121.379 120.500 0.017 0.000 2.621 221 R HA 0.417 4.757 4.340 0.000 0.000 0.284 221 R C -1.466 174.850 176.300 0.027 0.000 0.998 221 R CA -0.313 55.745 56.100 -0.070 0.000 0.895 221 R CB 2.294 32.543 30.300 -0.085 0.000 1.195 221 R HN 0.594 nan 8.270 nan 0.000 0.450 222 T N 2.964 117.481 114.554 -0.062 0.000 2.887 222 T HA 0.521 4.871 4.350 0.000 0.000 0.288 222 T C -1.409 173.263 174.700 -0.046 0.000 1.021 222 T CA -0.404 61.754 62.100 0.097 0.000 1.000 222 T CB 0.769 69.736 68.868 0.166 0.000 1.034 222 T HN 0.423 nan 8.240 nan 0.000 0.467 223 W N 0.692 121.994 121.300 0.003 0.000 2.761 223 W HA 0.628 5.288 4.660 -0.000 0.000 0.340 223 W C 0.154 176.667 176.519 -0.009 0.000 1.072 223 W CA -0.783 56.557 57.345 -0.010 0.000 1.215 223 W CB 1.685 31.139 29.460 -0.010 0.000 1.420 223 W HN 0.467 nan 8.180 nan 0.000 0.519 224 S N 1.946 117.783 115.700 0.228 0.000 2.528 224 S HA 0.554 5.024 4.470 0.000 0.000 0.303 224 S C 0.637 175.327 174.600 0.150 0.000 1.123 224 S CA 0.485 58.764 58.200 0.132 0.000 1.138 224 S CB -0.547 62.689 63.200 0.060 0.000 0.984 224 S HN 1.024 nan 8.310 nan 0.000 0.474 225 G N 5.003 113.880 108.800 0.128 0.000 2.596 225 G HA2 -0.310 3.650 3.960 0.000 0.000 0.304 225 G HA3 -0.310 3.650 3.960 0.000 0.000 0.304 225 G C 0.543 175.531 174.900 0.148 0.000 1.189 225 G CA 0.410 45.566 45.100 0.093 0.000 0.986 225 G HN 0.667 nan 8.290 nan 0.000 0.548 226 R N 0.984 121.572 120.500 0.148 0.000 2.317 226 R HA 0.198 4.538 4.340 0.000 0.000 0.208 226 R C 1.262 177.823 176.300 0.434 0.000 0.914 226 R CA 0.433 56.658 56.100 0.208 0.000 1.060 226 R CB 0.308 30.665 30.300 0.096 0.000 1.015 226 R HN 0.576 nan 8.270 nan 0.000 0.498 227 Q N 2.365 122.372 119.800 0.345 0.000 2.303 227 Q HA 0.228 4.568 4.340 0.000 0.000 0.257 227 Q C -2.392 173.607 176.000 -0.003 0.000 0.941 227 Q CA -2.443 53.464 55.803 0.174 0.000 0.931 227 Q CB 1.397 30.173 28.738 0.064 0.000 1.215 227 Q HN -0.111 nan 8.270 nan 0.000 0.437 228 P HA 0.003 nan 4.420 nan 0.000 0.282 228 P C -0.300 176.729 177.300 -0.452 0.000 1.262 228 P CA -0.060 62.461 63.100 -0.965 0.000 0.773 228 P CB 1.616 32.493 31.700 -1.371 0.000 0.879 229 V N 2.195 121.890 119.914 -0.365 0.000 2.690 229 V HA 0.117 4.238 4.120 0.000 0.000 0.240 229 V C 1.194 177.140 176.094 -0.247 0.000 1.078 229 V CA 1.642 63.811 62.300 -0.219 0.000 1.102 229 V CB 0.243 31.987 31.823 -0.132 0.000 0.800 229 V HN 0.678 nan 8.190 nan 0.000 0.479 230 T N -1.009 113.360 114.554 -0.308 0.000 2.868 230 T HA 0.751 5.101 4.350 0.000 0.000 0.306 230 T C -1.670 172.728 174.700 -0.504 0.000 1.224 230 T CA 0.168 62.047 62.100 -0.368 0.000 1.012 230 T CB 1.788 70.530 68.868 -0.210 0.000 1.221 230 T HN 0.440 nan 8.240 nan 0.000 0.499 231 A N 1.459 123.765 122.820 -0.857 0.000 2.539 231 A HA 1.017 5.338 4.320 0.000 0.000 0.296 231 A C -0.898 176.297 177.584 -0.650 0.000 1.073 231 A CA -0.290 51.261 52.037 -0.809 0.000 0.700 231 A CB 1.557 19.935 19.000 -1.038 0.000 1.296 231 A HN 1.628 nan 8.150 nan 0.000 0.405 232 A N 0.878 123.551 122.820 -0.246 0.000 2.572 232 A HA 0.841 5.161 4.320 0.000 0.000 0.295 232 A C -0.714 176.882 177.584 0.020 0.000 1.072 232 A CA -0.590 51.407 52.037 -0.067 0.000 0.691 232 A CB 1.335 20.313 19.000 -0.036 0.000 1.291 232 A HN 1.095 nan 8.150 nan 0.000 0.404 233 R N 2.152 122.690 120.500 0.063 0.000 2.360 233 R HA 0.636 4.976 4.340 0.000 0.000 0.318 233 R C -1.869 174.436 176.300 0.008 0.000 0.950 233 R CA -0.465 55.666 56.100 0.053 0.000 0.837 233 R CB 0.589 30.936 30.300 0.079 0.000 1.165 233 R HN 0.675 nan 8.270 nan 0.000 0.458 234 L N 6.375 127.584 121.223 -0.024 0.000 2.280 234 L HA 0.476 4.816 4.340 0.000 0.000 0.287 234 L C -0.817 175.913 176.870 -0.233 0.000 1.023 234 L CA -1.010 53.746 54.840 -0.139 0.000 0.819 234 L CB 1.515 43.520 42.059 -0.090 0.000 1.212 234 L HN 0.548 nan 8.230 nan 0.000 0.420 235 I N 2.335 122.705 120.570 -0.333 0.000 2.406 235 I HA 0.363 4.534 4.170 0.000 0.000 0.290 235 I C -0.505 175.388 176.117 -0.373 0.000 0.999 235 I CA -0.342 60.822 61.300 -0.228 0.000 1.124 235 I CB 1.510 39.450 38.000 -0.100 0.000 1.289 235 I HN 0.404 nan 8.210 nan 0.000 0.441 236 H N 5.268 124.318 119.070 -0.033 0.000 2.589 236 H HA 0.496 5.052 4.556 0.000 0.000 0.351 236 H C -2.534 172.796 175.328 0.004 0.000 1.074 236 H CA -2.083 53.938 56.048 -0.045 0.000 1.203 236 H CB 1.307 31.044 29.762 -0.043 0.000 1.558 236 H HN 0.334 nan 8.280 nan 0.000 0.522 237 P HA -0.030 nan 4.420 nan 0.000 0.265 237 P C 1.187 178.549 177.300 0.104 0.000 1.193 237 P CA 0.336 63.485 63.100 0.080 0.000 0.765 237 P CB 0.857 32.587 31.700 0.051 0.000 0.823 238 G N 2.371 111.217 108.800 0.076 0.000 2.450 238 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 238 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 238 G C 1.396 176.326 174.900 0.049 0.000 1.130 238 G CA 0.970 46.107 45.100 0.061 0.000 0.760 238 G HN 0.580 nan 8.290 nan 0.000 0.557 239 S N -0.559 115.169 115.700 0.048 0.000 2.561 239 S HA 0.135 4.606 4.470 0.000 0.000 0.225 239 S C 1.908 176.539 174.600 0.051 0.000 0.977 239 S CA 0.463 58.687 58.200 0.039 0.000 0.926 239 S CB 0.047 63.268 63.200 0.034 0.000 0.769 239 S HN 0.458 nan 8.310 nan 0.000 0.533 240 R N -0.842 119.706 120.500 0.080 0.000 2.487 240 R HA 0.353 4.693 4.340 0.000 0.000 0.272 240 R C -0.414 175.983 176.300 0.162 0.000 0.928 240 R CA -0.013 56.147 56.100 0.100 0.000 1.077 240 R CB 0.489 30.844 30.300 0.092 0.000 1.265 240 R HN 0.494 nan 8.270 nan 0.000 0.537 241 H N 0.658 119.726 119.070 -0.003 0.000 3.012 241 H HA 0.445 5.001 4.556 0.000 0.000 0.367 241 H C -1.258 174.014 175.328 -0.093 0.000 1.211 241 H CA -0.951 55.059 56.048 -0.064 0.000 1.139 241 H CB 1.242 30.928 29.762 -0.126 0.000 1.838 241 H HN -0.001 nan 8.280 nan 0.000 0.550 242 R N 2.491 122.628 120.500 -0.606 0.000 2.764 242 R HA 0.576 4.916 4.340 0.000 0.000 0.270 242 R C -1.790 174.126 176.300 -0.639 0.000 1.014 242 R CA -1.193 54.625 56.100 -0.469 0.000 0.904 242 R CB 1.192 31.353 30.300 -0.231 0.000 1.236 242 R HN 0.202 nan 8.270 nan 0.000 0.466 243 L N 1.365 122.362 121.223 -0.376 0.000 2.295 243 L HA 0.480 4.820 4.340 0.000 0.000 0.285 243 L C -0.298 176.471 176.870 -0.167 0.000 1.035 243 L CA -0.152 54.527 54.840 -0.269 0.000 0.806 243 L CB 1.160 43.109 42.059 -0.183 0.000 1.214 243 L HN 0.707 nan 8.230 nan 0.000 0.426 244 E N 1.016 121.140 120.200 -0.126 0.000 2.293 244 E HA 0.804 5.154 4.350 0.000 0.000 0.270 244 E C -0.607 175.979 176.600 -0.022 0.000 0.879 244 E CA -0.807 55.548 56.400 -0.073 0.000 0.756 244 E CB 2.517 32.168 29.700 -0.082 0.000 1.208 244 E HN 0.724 nan 8.360 nan 0.000 0.428 245 G N 1.558 110.371 108.800 0.022 0.000 2.746 245 G HA2 0.605 4.565 3.960 0.000 0.000 0.297 245 G HA3 0.605 4.565 3.960 0.000 0.000 0.297 245 G C -1.573 173.358 174.900 0.051 0.000 1.426 245 G CA -0.621 44.541 45.100 0.104 0.000 0.989 245 G HN 0.349 nan 8.290 nan 0.000 0.520 246 R N 0.551 121.059 120.500 0.014 0.000 2.604 246 R HA 0.773 5.113 4.340 0.000 0.000 0.281 246 R C -1.678 174.540 176.300 -0.137 0.000 1.020 246 R CA -0.867 55.063 56.100 -0.282 0.000 0.899 246 R CB 1.499 31.687 30.300 -0.187 0.000 1.205 246 R HN 0.747 nan 8.270 nan 0.000 0.450 247 F N -0.695 119.247 119.950 -0.014 0.000 2.672 247 F HA 0.377 4.904 4.527 0.000 0.000 0.311 247 F C -0.475 175.319 175.800 -0.009 0.000 1.113 247 F CA -1.148 56.846 58.000 -0.010 0.000 0.996 247 F CB 1.161 40.156 39.000 -0.009 0.000 1.286 247 F HN 0.441 nan 8.300 nan 0.000 0.441 248 T N -0.052 114.623 114.554 0.201 0.000 2.860 248 T HA 0.423 4.773 4.350 0.000 0.000 0.299 248 T C -0.118 174.720 174.700 0.229 0.000 1.045 248 T CA -0.919 61.267 62.100 0.144 0.000 1.071 248 T CB 1.027 69.942 68.868 0.078 0.000 0.985 248 T HN 0.596 nan 8.240 nan 0.000 0.537 249 K N 0.000 120.497 120.400 0.161 0.000 2.780 249 K HA 0.000 4.320 4.320 0.000 0.000 0.191 249 K CA 0.000 56.371 56.287 0.140 0.000 0.838 249 K CB 0.000 32.568 32.500 0.113 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543