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_A 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 0.000 176.382 176.300 0.136 0.000 0.893 109 R CA 0.000 56.154 56.100 0.090 0.000 0.921 109 R CB 0.000 30.329 30.300 0.048 0.000 0.687 110 H N 3.605 122.727 119.070 0.086 0.000 2.690 110 H HA 0.328 4.884 4.556 0.000 0.000 0.314 110 H C -0.842 174.564 175.328 0.130 0.000 1.069 110 H CA 1.046 57.167 56.048 0.123 0.000 1.436 110 H CB 1.079 30.911 29.762 0.115 0.000 1.462 110 H HN 0.813 nan 8.280 nan 0.000 0.511 111 T N 2.239 116.538 114.554 -0.425 0.000 2.887 111 T HA 0.571 4.921 4.350 0.000 0.000 0.292 111 T C -0.124 174.363 174.700 -0.355 0.000 1.087 111 T CA -0.745 61.143 62.100 -0.354 0.000 1.009 111 T CB 1.161 69.937 68.868 -0.152 0.000 1.203 111 T HN 0.813 nan 8.240 nan 0.000 0.518 112 C N -0.131 119.087 119.300 -0.138 0.000 3.241 112 C HA 0.911 5.371 4.460 0.000 0.000 0.312 112 C C -1.348 173.656 174.990 0.023 0.000 1.350 112 C CA -0.961 58.032 59.018 -0.043 0.000 1.415 112 C CB 0.807 28.411 27.740 -0.227 0.000 1.770 112 C HN 1.310 nan 8.230 nan 0.000 0.466 113 K N 2.012 122.438 120.400 0.043 0.000 2.541 113 K HA 0.685 5.005 4.320 0.000 0.000 0.250 113 K C -0.547 176.036 176.600 -0.028 0.000 0.950 113 K CA -0.400 55.912 56.287 0.042 0.000 0.805 113 K CB 1.945 34.533 32.500 0.147 0.000 1.166 113 K HN 0.755 nan 8.250 nan 0.000 0.430 117 L N 5.692 126.855 121.223 -0.101 0.000 2.628 117 L HA 0.800 5.140 4.340 0.000 0.000 0.258 117 L C -0.762 176.103 176.870 -0.008 0.000 1.027 117 L CA 0.190 55.015 54.840 -0.025 0.000 0.910 117 L CB 1.044 43.093 42.059 -0.015 0.000 1.157 117 L HN 1.045 nan 8.230 nan 0.000 0.452 118 K N 1.790 122.216 120.400 0.044 0.000 2.555 118 K HA 0.550 4.870 4.320 0.000 0.000 0.279 118 K C -1.290 175.457 176.600 0.245 0.000 0.986 118 K CA -0.911 55.432 56.287 0.094 0.000 0.880 118 K CB 2.126 34.658 32.500 0.055 0.000 1.474 118 K HN 0.319 nan 8.250 nan 0.000 0.433 119 E N 1.352 121.724 120.200 0.286 0.000 2.313 119 E HA 0.084 4.434 4.350 0.000 0.000 0.276 119 E C -0.983 175.752 176.600 0.224 0.000 1.031 119 E CA -0.261 56.365 56.400 0.376 0.000 0.857 119 E CB 0.877 30.807 29.700 0.384 0.000 1.040 119 E HN 0.606 nan 8.360 nan 0.000 0.408 120 E N 1.905 122.219 120.200 0.190 0.000 2.460 120 E HA 0.640 4.990 4.350 0.000 0.000 0.277 120 E C -1.428 175.218 176.600 0.076 0.000 1.010 120 E CA -1.244 55.240 56.400 0.141 0.000 0.838 120 E CB 0.782 30.599 29.700 0.196 0.000 1.448 120 E HN 0.405 nan 8.360 nan 0.000 0.462 121 A N 0.256 123.105 122.820 0.049 0.000 2.351 121 A HA 0.565 4.885 4.320 0.000 0.000 0.257 121 A C 1.039 178.616 177.584 -0.012 0.000 1.087 121 A CA 0.270 52.311 52.037 0.006 0.000 0.798 121 A CB 0.632 19.632 19.000 -0.000 0.000 1.033 121 A HN 0.804 nan 8.150 nan 0.000 0.488 122 A N 1.706 124.496 122.820 -0.050 0.000 1.902 122 A HA 0.379 4.699 4.320 0.000 0.000 0.217 122 A C 1.859 179.374 177.584 -0.115 0.000 1.181 122 A CA 1.991 53.972 52.037 -0.093 0.000 0.623 122 A CB -1.383 17.554 19.000 -0.105 0.000 0.818 122 A HN 2.881 nan 8.150 nan 0.000 0.443 123 G N -1.428 107.325 108.800 -0.079 0.000 2.692 123 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 123 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 123 G C 0.934 175.775 174.900 -0.098 0.000 1.340 123 G CA 1.070 46.123 45.100 -0.078 0.000 0.896 123 G HN 1.484 nan 8.290 nan 0.000 0.570 124 S N -1.015 114.632 115.700 -0.088 0.000 2.406 124 S HA 0.007 4.477 4.470 0.000 0.000 0.228 124 S C 1.858 176.391 174.600 -0.112 0.000 1.020 124 S CA 1.761 59.911 58.200 -0.083 0.000 0.965 124 S CB 0.033 63.196 63.200 -0.063 0.000 0.798 124 S HN 0.876 nan 8.310 nan 0.000 0.488 125 E N 1.274 121.382 120.200 -0.153 0.000 2.051 125 E HA -0.018 4.332 4.350 0.000 0.000 0.189 125 E C 2.188 178.643 176.600 -0.241 0.000 0.979 125 E CA 0.418 56.705 56.400 -0.188 0.000 0.803 125 E CB 0.004 29.571 29.700 -0.222 0.000 0.761 125 E HN 0.366 nan 8.360 nan 0.000 0.451 126 R N 0.335 120.641 120.500 -0.323 0.000 2.148 126 R HA -0.004 4.336 4.340 0.000 0.000 0.227 126 R C 2.160 178.342 176.300 -0.197 0.000 1.103 126 R CA 1.037 56.942 56.100 -0.324 0.000 0.983 126 R CB -0.334 29.725 30.300 -0.402 0.000 0.874 126 R HN 0.206 nan 8.270 nan 0.000 0.451 127 A N 0.658 123.388 122.820 -0.151 0.000 1.940 127 A HA -0.144 4.176 4.320 0.000 0.000 0.219 127 A C 2.025 179.554 177.584 -0.091 0.000 1.176 127 A CA 1.269 53.243 52.037 -0.105 0.000 0.631 127 A CB -0.452 18.501 19.000 -0.079 0.000 0.814 127 A HN 0.227 nan 8.150 nan 0.000 0.446 128 L N -1.294 119.871 121.223 -0.097 0.000 2.095 128 L HA -0.071 4.270 4.340 0.000 0.000 0.204 128 L C 3.108 179.932 176.870 -0.077 0.000 1.080 128 L CA 0.844 55.641 54.840 -0.072 0.000 0.759 128 L CB -0.553 41.466 42.059 -0.067 0.000 0.914 128 L HN 0.419 nan 8.230 nan 0.000 0.439 129 A N 0.025 122.773 122.820 -0.119 0.000 1.902 129 A HA -0.130 4.190 4.320 0.000 0.000 0.217 129 A C 1.960 179.455 177.584 -0.148 0.000 1.181 129 A CA 1.486 53.443 52.037 -0.134 0.000 0.623 129 A CB -0.441 18.448 19.000 -0.185 0.000 0.818 129 A HN 0.417 nan 8.150 nan 0.000 0.443 130 L N -1.112 120.022 121.223 -0.149 0.000 2.857 130 L HA 0.175 4.515 4.340 0.000 0.000 0.249 130 L C 0.187 176.998 176.870 -0.099 0.000 1.172 130 L CA -0.132 54.612 54.840 -0.160 0.000 0.980 130 L CB -0.329 41.631 42.059 -0.166 0.000 1.299 130 L HN 0.460 nan 8.230 nan 0.000 0.535 134 E N 0.124 120.297 120.200 -0.046 0.000 2.265 134 E HA -0.081 4.269 4.350 0.000 0.000 0.196 134 E C 1.060 177.635 176.600 -0.043 0.000 0.996 134 E CA 1.394 57.764 56.400 -0.050 0.000 0.832 134 E CB 0.183 29.857 29.700 -0.043 0.000 0.756 134 E HN 0.723 nan 8.360 nan 0.000 0.491 135 G N 0.462 109.240 108.800 -0.036 0.000 2.986 135 G HA2 -0.073 3.888 3.960 0.000 0.000 0.213 135 G HA3 -0.073 3.888 3.960 0.000 0.000 0.213 135 G C 0.565 175.444 174.900 -0.035 0.000 1.156 135 G CA -0.394 44.688 45.100 -0.029 0.000 0.763 135 G HN 0.077 nan 8.290 nan 0.000 0.547 136 Q N 0.696 120.468 119.800 -0.047 0.000 2.395 136 Q HA 0.192 4.532 4.340 0.000 0.000 0.271 136 Q C 0.069 176.024 176.000 -0.076 0.000 1.026 136 Q CA -0.040 55.726 55.803 -0.062 0.000 0.900 136 Q CB 0.590 29.287 28.738 -0.069 0.000 1.266 136 Q HN 0.121 nan 8.270 nan 0.000 0.430 137 R N 1.532 121.971 120.500 -0.102 0.000 2.404 137 R HA 0.368 4.708 4.340 0.000 0.000 0.291 137 R C -0.432 175.740 176.300 -0.213 0.000 1.025 137 R CA -0.309 55.715 56.100 -0.127 0.000 0.991 137 R CB 0.970 31.185 30.300 -0.143 0.000 1.053 137 R HN 0.501 nan 8.270 nan 0.000 0.479 138 V N -0.715 119.099 119.914 -0.167 0.000 3.074 138 V HA 0.647 4.767 4.120 0.000 0.000 0.314 138 V C -0.726 175.281 176.094 -0.144 0.000 1.117 138 V CA -1.133 61.048 62.300 -0.199 0.000 1.014 138 V CB 1.713 33.528 31.823 -0.013 0.000 1.057 138 V HN 0.384 nan 8.190 nan 0.000 0.438 139 F N 1.060 121.023 119.950 0.021 0.000 2.422 139 F HA 0.647 5.174 4.527 0.000 0.000 0.333 139 F C 0.233 176.058 175.800 0.043 0.000 1.095 139 F CA -0.579 57.449 58.000 0.046 0.000 1.038 139 F CB 0.963 39.981 39.000 0.030 0.000 1.156 139 F HN 0.861 nan 8.300 nan 0.000 0.483 140 H N 0.854 120.017 119.070 0.155 0.000 2.744 140 H HA 0.547 5.103 4.556 0.000 0.000 0.339 140 H C -1.296 174.005 175.328 -0.046 0.000 1.004 140 H CA -0.692 55.254 56.048 -0.171 0.000 1.257 140 H CB 1.332 30.976 29.762 -0.198 0.000 1.552 140 H HN 0.676 nan 8.280 nan 0.000 0.522 141 S N 5.558 121.300 115.700 0.070 0.000 2.501 141 S HA 0.477 4.947 4.470 0.000 0.000 0.301 141 S C -0.837 173.686 174.600 -0.128 0.000 1.096 141 S CA -1.006 57.177 58.200 -0.027 0.000 1.063 141 S CB 2.170 65.410 63.200 0.067 0.000 1.042 141 S HN 0.581 nan 8.310 nan 0.000 0.494 142 L N 3.489 124.603 121.223 -0.182 0.000 2.406 142 L HA 0.670 5.011 4.340 0.000 0.000 0.272 142 L C -1.730 175.072 176.870 -0.114 0.000 0.980 142 L CA -0.830 53.931 54.840 -0.132 0.000 0.831 142 L CB 0.967 42.942 42.059 -0.140 0.000 1.253 142 L HN 0.801 nan 8.230 nan 0.000 0.406 143 I N 5.186 125.686 120.570 -0.117 0.000 2.498 143 I HA 0.442 4.612 4.170 0.000 0.000 0.290 143 I C -0.755 175.216 176.117 -0.243 0.000 1.032 143 I CA -0.929 60.266 61.300 -0.176 0.000 1.073 143 I CB 2.300 40.182 38.000 -0.196 0.000 1.251 143 I HN 0.218 nan 8.210 nan 0.000 0.426 144 V N 4.943 124.686 119.914 -0.286 0.000 2.435 144 V HA 0.392 4.512 4.120 0.000 0.000 0.290 144 V C -0.245 175.534 176.094 -0.526 0.000 1.030 144 V CA -0.667 61.401 62.300 -0.387 0.000 0.881 144 V CB 1.376 32.937 31.823 -0.437 0.000 0.983 144 V HN 0.577 nan 8.190 nan 0.000 0.445 145 H N 4.017 122.899 119.070 -0.313 0.000 2.457 145 H HA 0.566 5.122 4.556 0.000 0.000 0.335 145 H C -1.165 173.992 175.328 -0.285 0.000 1.115 145 H CA -0.186 55.792 56.048 -0.117 0.000 1.219 145 H CB 1.718 31.548 29.762 0.113 0.000 1.471 145 H HN 0.486 nan 8.280 nan 0.000 0.491 146 F N 0.559 120.559 119.950 0.083 0.000 2.561 146 F HA 0.289 4.816 4.527 0.000 0.000 0.321 146 F C 0.363 176.222 175.800 0.099 0.000 1.065 146 F CA -0.761 57.271 58.000 0.053 0.000 0.934 146 F CB 1.993 40.978 39.000 -0.026 0.000 1.215 146 F HN 0.363 nan 8.300 nan 0.000 0.471 147 E N 1.116 121.489 120.200 0.289 0.000 2.182 147 E HA 0.257 4.607 4.350 0.000 0.000 0.258 147 E C -1.095 175.603 176.600 0.163 0.000 0.879 147 E CA -0.750 55.777 56.400 0.212 0.000 0.754 147 E CB 1.083 30.890 29.700 0.179 0.000 1.162 147 E HN 0.654 nan 8.360 nan 0.000 0.419 148 N N 3.403 122.176 118.700 0.121 0.000 2.714 148 N HA -0.222 4.518 4.740 0.000 0.000 0.253 148 N C -0.715 174.834 175.510 0.065 0.000 1.024 148 N CA 0.922 54.015 53.050 0.073 0.000 0.726 148 N CB -0.579 37.948 38.487 0.065 0.000 0.908 148 N HN 0.725 nan 8.380 nan 0.000 0.542 149 D N -2.419 118.011 120.400 0.051 0.000 2.553 149 D HA -0.176 4.464 4.640 0.000 0.000 0.178 149 D C -0.428 175.987 176.300 0.191 0.000 0.951 149 D CA 1.417 55.414 54.000 -0.004 0.000 1.015 149 D CB -0.808 39.984 40.800 -0.014 0.000 1.069 149 D HN 0.567 nan 8.370 nan 0.000 0.463 150 I N 1.502 122.234 120.570 0.270 0.000 2.339 150 I HA 0.300 4.470 4.170 0.000 0.000 0.290 150 I C -2.253 174.026 176.117 0.270 0.000 0.994 150 I CA -1.933 59.521 61.300 0.257 0.000 1.191 150 I CB 1.739 39.826 38.000 0.146 0.000 1.343 150 I HN -0.285 nan 8.210 nan 0.000 0.458 151 P HA -0.037 nan 4.420 nan 0.000 0.264 151 P C 0.641 177.899 177.300 -0.071 0.000 1.193 151 P CA 0.107 63.085 63.100 -0.203 0.000 0.763 151 P CB 0.747 32.298 31.700 -0.249 0.000 0.810 152 V N 0.036 119.903 119.914 -0.079 0.000 3.562 152 V HA 0.304 4.424 4.120 0.000 0.000 0.270 152 V C 0.287 176.354 176.094 -0.045 0.000 1.418 152 V CA 0.437 62.743 62.300 0.010 0.000 1.033 152 V CB -0.227 31.651 31.823 0.091 0.000 0.820 152 V HN 0.490 nan 8.190 nan 0.000 0.441 153 Q N 0.168 119.895 119.800 -0.123 0.000 2.352 153 Q HA 0.566 4.906 4.340 0.000 0.000 0.270 153 Q C -2.097 173.797 176.000 -0.176 0.000 1.006 153 Q CA -0.617 55.049 55.803 -0.228 0.000 0.880 153 Q CB 2.936 31.528 28.738 -0.242 0.000 1.392 153 Q HN 0.512 nan 8.270 nan 0.000 0.401 154 I N 2.802 123.244 120.570 -0.213 0.000 2.336 154 I HA 0.280 4.450 4.170 0.000 0.000 0.292 154 I C -0.148 175.900 176.117 -0.115 0.000 0.991 154 I CA -0.325 60.890 61.300 -0.140 0.000 1.227 154 I CB 1.580 39.512 38.000 -0.113 0.000 1.366 154 I HN 0.543 nan 8.210 nan 0.000 0.466 155 E N 6.035 126.211 120.200 -0.041 0.000 2.055 155 E HA 0.140 4.490 4.350 0.000 0.000 0.274 155 E C -1.290 175.294 176.600 -0.027 0.000 0.949 155 E CA -0.569 55.821 56.400 -0.017 0.000 0.775 155 E CB 0.897 30.630 29.700 0.055 0.000 1.097 155 E HN 0.411 nan 8.360 nan 0.000 0.404 156 D N 4.484 124.877 120.400 -0.012 0.000 2.427 156 D HA 0.197 4.837 4.640 0.000 0.000 0.226 156 D C -0.954 175.323 176.300 -0.038 0.000 1.076 156 D CA -0.352 53.647 54.000 -0.002 0.000 0.849 156 D CB 0.498 41.346 40.800 0.078 0.000 1.052 156 D HN 0.346 nan 8.370 nan 0.000 0.515 157 R N 3.530 123.940 120.500 -0.150 0.000 2.599 157 R HA 0.543 4.883 4.340 0.000 0.000 0.295 157 R C -1.248 174.821 176.300 -0.386 0.000 0.963 157 R CA -0.583 55.444 56.100 -0.122 0.000 0.883 157 R CB 0.892 31.178 30.300 -0.023 0.000 1.171 157 R HN 0.189 nan 8.270 nan 0.000 0.450 158 F N 2.810 122.726 119.950 -0.056 0.000 2.532 158 F HA 0.539 5.067 4.527 0.000 0.000 0.321 158 F C -0.495 175.206 175.800 -0.166 0.000 1.089 158 F CA -0.860 57.075 58.000 -0.109 0.000 0.926 158 F CB 2.363 41.264 39.000 -0.166 0.000 1.168 158 F HN 0.052 nan 8.300 nan 0.000 0.459 159 V N 2.077 121.957 119.914 -0.057 0.000 2.760 159 V HA 0.294 4.414 4.120 0.000 0.000 0.309 159 V C -0.473 175.518 176.094 -0.171 0.000 1.077 159 V CA -1.229 60.960 62.300 -0.185 0.000 0.910 159 V CB 1.903 33.440 31.823 -0.477 0.000 1.008 159 V HN 0.721 nan 8.190 nan 0.000 0.424 160 N N 2.663 121.269 118.700 -0.157 0.000 2.440 160 N HA 0.082 4.822 4.740 0.000 0.000 0.265 160 N C 0.967 176.339 175.510 -0.231 0.000 1.239 160 N CA 0.678 53.623 53.050 -0.176 0.000 0.909 160 N CB 1.869 40.281 38.487 -0.125 0.000 1.066 160 N HN 0.891 nan 8.380 nan 0.000 0.474 161 A N 4.039 126.607 122.820 -0.420 0.000 2.119 161 A HA -0.074 4.246 4.320 0.000 0.000 0.216 161 A C 1.848 179.281 177.584 -0.251 0.000 1.152 161 A CA 0.864 52.449 52.037 -0.754 0.000 0.708 161 A CB -0.075 18.075 19.000 -1.417 0.000 0.805 161 A HN 0.834 nan 8.150 nan 0.000 0.460 162 Q N -0.734 118.977 119.800 -0.149 0.000 2.311 162 Q HA -0.015 4.325 4.340 0.000 0.000 0.203 162 Q C 1.759 177.763 176.000 0.008 0.000 0.954 162 Q CA 1.050 56.827 55.803 -0.042 0.000 0.885 162 Q CB 0.044 28.755 28.738 -0.044 0.000 0.963 162 Q HN 0.516 nan 8.270 nan 0.000 0.471 163 V N -0.198 119.715 119.914 -0.002 0.000 2.535 163 V HA 0.005 4.125 4.120 0.000 0.000 0.246 163 V C 0.916 177.054 176.094 0.074 0.000 1.045 163 V CA 1.288 63.599 62.300 0.017 0.000 1.058 163 V CB 0.348 32.162 31.823 -0.016 0.000 0.689 163 V HN 0.201 nan 8.190 nan 0.000 0.461 164 A N 0.111 123.024 122.820 0.154 0.000 3.258 164 A HA 0.529 4.849 4.320 0.000 0.000 0.318 164 A C -1.542 176.321 177.584 0.466 0.000 0.990 164 A CA -0.849 51.366 52.037 0.296 0.000 0.885 164 A CB 0.249 19.481 19.000 0.386 0.000 1.090 164 A HN 0.283 nan 8.150 nan 0.000 0.479 165 P HA -0.119 nan 4.420 nan 0.000 0.221 165 P C 0.055 177.562 177.300 0.345 0.000 1.145 165 P CA 1.285 64.628 63.100 0.405 0.000 0.795 165 P CB 0.293 32.127 31.700 0.223 0.000 0.775 166 D N -2.422 118.149 120.400 0.284 0.000 2.424 166 D HA 0.028 4.668 4.640 0.000 0.000 0.220 166 D C 1.303 177.630 176.300 0.047 0.000 1.150 166 D CA -0.423 53.656 54.000 0.132 0.000 0.831 166 D CB -0.520 40.370 40.800 0.150 0.000 0.981 166 D HN 0.126 nan 8.370 nan 0.000 0.500 167 Y N 1.295 121.574 120.300 -0.034 0.000 2.224 167 Y HA -0.143 4.407 4.550 0.000 0.000 0.289 167 Y C 1.889 177.588 175.900 -0.336 0.000 1.146 167 Y CA 1.414 59.472 58.100 -0.069 0.000 1.182 167 Y CB -0.049 38.532 38.460 0.202 0.000 0.983 167 Y HN -0.028 nan 8.280 nan 0.000 0.524 168 L N -0.016 120.947 121.223 -0.434 0.000 2.456 168 L HA -0.185 4.155 4.340 0.000 0.000 0.224 168 L C 1.813 178.458 176.870 -0.375 0.000 1.148 168 L CA 1.234 55.832 54.840 -0.404 0.000 0.825 168 L CB -0.418 41.364 42.059 -0.461 0.000 0.937 168 L HN 0.181 nan 8.230 nan 0.000 0.450 169 K N -0.683 119.485 120.400 -0.386 0.000 2.444 169 K HA 0.041 4.361 4.320 0.000 0.000 0.193 169 K C 0.337 176.652 176.600 -0.474 0.000 1.024 169 K CA -0.011 56.073 56.287 -0.338 0.000 1.077 169 K CB 0.302 32.661 32.500 -0.234 0.000 0.833 169 K HN 0.229 nan 8.250 nan 0.000 0.517 170 Q N 1.034 120.364 119.800 -0.784 0.000 2.260 170 Q HA 0.069 4.409 4.340 0.000 0.000 0.242 170 Q C -0.560 174.845 176.000 -0.991 0.000 0.932 170 Q CA -0.049 55.117 55.803 -1.062 0.000 0.891 170 Q CB 1.033 28.650 28.738 -1.867 0.000 1.222 170 Q HN -0.027 nan 8.270 nan 0.000 0.453 171 D N 1.273 121.252 120.400 -0.701 0.000 2.443 171 D HA 0.147 4.787 4.640 0.000 0.000 0.221 171 D C -0.398 175.670 176.300 -0.387 0.000 1.097 171 D CA -0.475 53.250 54.000 -0.459 0.000 0.865 171 D CB -0.000 40.648 40.800 -0.252 0.000 1.034 171 D HN 0.240 nan 8.370 nan 0.000 0.511 172 F N 1.349 121.197 119.950 -0.170 0.000 2.804 172 F HA 0.020 4.547 4.527 0.000 0.000 0.303 172 F C 2.449 178.222 175.800 -0.045 0.000 1.154 172 F CA 0.376 58.303 58.000 -0.122 0.000 1.401 172 F CB -0.447 38.460 39.000 -0.156 0.000 1.106 172 F HN 0.369 nan 8.300 nan 0.000 0.568 173 T N -3.492 111.113 114.554 0.084 0.000 3.088 173 T HA 0.043 4.393 4.350 0.000 0.000 0.259 173 T C 1.616 176.368 174.700 0.087 0.000 1.122 173 T CA 0.781 62.926 62.100 0.075 0.000 1.095 173 T CB -0.192 68.686 68.868 0.017 0.000 0.930 173 T HN 0.350 nan 8.240 nan 0.000 0.508 174 L N -0.563 120.700 121.223 0.066 0.000 2.609 174 L HA 0.437 4.778 4.340 0.000 0.000 0.230 174 L C 0.816 177.744 176.870 0.096 0.000 1.087 174 L CA -0.050 54.824 54.840 0.057 0.000 0.874 174 L CB 0.289 42.348 42.059 0.000 0.000 1.114 174 L HN 0.338 nan 8.230 nan 0.000 0.488 175 Q N 0.411 120.302 119.800 0.150 0.000 2.386 175 Q HA 0.228 4.568 4.340 0.000 0.000 0.274 175 Q C -0.746 175.429 176.000 0.292 0.000 1.011 175 Q CA -0.526 55.395 55.803 0.197 0.000 0.867 175 Q CB 2.035 30.885 28.738 0.187 0.000 1.409 175 Q HN 0.122 nan 8.270 nan 0.000 0.395 176 T N 0.637 115.337 114.554 0.244 0.000 2.898 176 T HA 0.293 4.643 4.350 0.000 0.000 0.301 176 T C -1.964 172.835 174.700 0.164 0.000 1.049 176 T CA -1.057 61.163 62.100 0.201 0.000 1.095 176 T CB 0.727 69.698 68.868 0.171 0.000 0.976 176 T HN 0.444 nan 8.240 nan 0.000 0.539 177 P HA -0.151 nan 4.420 nan 0.000 0.216 177 P C 1.086 178.487 177.300 0.168 0.000 1.154 177 P CA 1.130 64.047 63.100 -0.304 0.000 0.865 177 P CB -0.177 31.257 31.700 -0.443 0.000 0.789 178 Y N 0.219 120.557 120.300 0.064 0.000 2.181 178 Y HA -0.154 4.396 4.550 0.000 0.000 0.288 178 Y C 2.357 178.325 175.900 0.113 0.000 1.146 178 Y CA 1.690 59.843 58.100 0.088 0.000 1.164 178 Y CB -0.834 37.658 38.460 0.055 0.000 0.982 178 Y HN -0.131 nan 8.280 nan 0.000 0.515 179 A N -0.779 122.188 122.820 0.246 0.000 1.930 179 A HA -0.217 4.103 4.320 0.000 0.000 0.217 179 A C 2.067 179.728 177.584 0.128 0.000 1.175 179 A CA 1.546 53.684 52.037 0.170 0.000 0.627 179 A CB -1.435 17.684 19.000 0.200 0.000 0.815 179 A HN 0.708 nan 8.150 nan 0.000 0.443 180 Y N 0.664 121.031 120.300 0.112 0.000 2.145 180 Y HA -0.154 4.396 4.550 0.000 0.000 0.286 180 Y C 1.905 177.858 175.900 0.089 0.000 1.145 180 Y CA 1.867 60.048 58.100 0.135 0.000 1.148 180 Y CB -0.379 38.256 38.460 0.293 0.000 0.981 180 Y HN 0.205 nan 8.280 nan 0.000 0.507 181 L N -0.926 120.280 121.223 -0.028 0.000 2.083 181 L HA -0.228 4.113 4.340 0.000 0.000 0.209 181 L C 2.550 179.255 176.870 -0.275 0.000 1.083 181 L CA 1.428 56.166 54.840 -0.171 0.000 0.752 181 L CB -0.799 41.242 42.059 -0.031 0.000 0.899 181 L HN 0.122 nan 8.230 nan 0.000 0.433 182 S N -0.504 115.008 115.700 -0.313 0.000 2.402 182 S HA -0.258 4.212 4.470 0.000 0.000 0.233 182 S C 1.951 176.453 174.600 -0.164 0.000 1.030 182 S CA 1.401 59.446 58.200 -0.259 0.000 1.003 182 S CB -0.174 62.896 63.200 -0.216 0.000 0.813 182 S HN 0.499 nan 8.310 nan 0.000 0.477 183 Q N 0.018 119.710 119.800 -0.180 0.000 2.269 183 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 183 Q C 2.351 178.241 176.000 -0.183 0.000 0.946 183 Q CA 1.279 56.993 55.803 -0.149 0.000 0.877 183 Q CB -0.116 28.541 28.738 -0.135 0.000 0.963 183 Q HN 0.657 nan 8.270 nan 0.000 0.472 184 V N -3.092 116.653 119.914 -0.283 0.000 2.878 184 V HA 0.346 4.466 4.120 0.000 0.000 0.250 184 V C 0.596 176.620 176.094 -0.117 0.000 1.075 184 V CA 0.578 62.746 62.300 -0.219 0.000 1.096 184 V CB 0.037 31.676 31.823 -0.308 0.000 0.724 184 V HN 0.121 nan 8.190 nan 0.000 0.467 185 A N 0.988 123.740 122.820 -0.115 0.000 2.515 185 A HA 0.822 5.142 4.320 0.000 0.000 0.298 185 A C -3.147 174.400 177.584 -0.061 0.000 1.059 185 A CA -1.805 50.193 52.037 -0.066 0.000 0.698 185 A CB 1.252 20.222 19.000 -0.050 0.000 1.289 185 A HN 0.188 nan 8.150 nan 0.000 0.404 186 P HA 0.259 nan 4.420 nan 0.000 0.270 186 P C -0.933 176.367 177.300 0.000 0.000 1.242 186 P CA 0.413 63.505 63.100 -0.014 0.000 0.768 186 P CB 0.276 31.977 31.700 0.002 0.000 0.820 187 L N 4.118 125.338 121.223 -0.006 0.000 2.262 187 L HA 0.269 4.609 4.340 0.000 0.000 0.288 187 L C 1.614 178.536 176.870 0.086 0.000 1.035 187 L CA -0.218 54.640 54.840 0.029 0.000 0.820 187 L CB 1.002 43.039 42.059 -0.037 0.000 1.204 187 L HN 0.377 nan 8.230 nan 0.000 0.424 188 T N -1.532 113.091 114.554 0.115 0.000 3.001 188 T HA 0.160 4.510 4.350 0.000 0.000 0.251 188 T C 0.320 175.087 174.700 0.112 0.000 1.040 188 T CA -0.146 62.012 62.100 0.097 0.000 0.985 188 T CB 0.458 69.367 68.868 0.068 0.000 1.011 188 T HN 0.591 nan 8.240 nan 0.000 0.509 189 E N -0.696 119.618 120.200 0.191 0.000 2.381 189 E HA 0.534 4.884 4.350 0.000 0.000 0.286 189 E C -1.438 175.405 176.600 0.405 0.000 0.960 189 E CA -0.891 55.627 56.400 0.197 0.000 0.793 189 E CB 1.435 31.153 29.700 0.031 0.000 1.225 189 E HN 0.321 nan 8.360 nan 0.000 0.420 190 G N 2.329 111.328 108.800 0.331 0.000 2.612 190 G HA2 0.506 4.466 3.960 0.000 0.000 0.298 190 G HA3 0.506 4.466 3.960 0.000 0.000 0.298 190 G C -1.551 173.499 174.900 0.250 0.000 1.336 190 G CA -0.539 44.748 45.100 0.310 0.000 0.953 190 G HN 0.467 nan 8.290 nan 0.000 0.482 191 E N -0.283 119.990 120.200 0.121 0.000 2.288 191 E HA 0.615 4.965 4.350 0.000 0.000 0.268 191 E C -1.408 175.050 176.600 -0.237 0.000 0.885 191 E CA -0.795 55.679 56.400 0.124 0.000 0.767 191 E CB 1.706 31.611 29.700 0.343 0.000 1.220 191 E HN 0.588 nan 8.360 nan 0.000 0.427 192 H N 0.770 119.902 119.070 0.103 0.000 2.771 192 H HA 0.500 5.056 4.556 0.000 0.000 0.361 192 H C -1.151 174.215 175.328 0.064 0.000 1.108 192 H CA -0.637 55.453 56.048 0.069 0.000 1.201 192 H CB 2.013 31.805 29.762 0.051 0.000 1.681 192 H HN 0.156 nan 8.280 nan 0.000 0.534 193 V N 3.486 123.491 119.914 0.151 0.000 2.531 193 V HA 0.366 4.486 4.120 0.000 0.000 0.301 193 V C -0.672 175.484 176.094 0.104 0.000 1.034 193 V CA -0.786 61.580 62.300 0.110 0.000 0.865 193 V CB 2.054 33.922 31.823 0.075 0.000 0.995 193 V HN 0.553 nan 8.190 nan 0.000 0.424 194 V N 4.662 124.631 119.914 0.091 0.000 2.357 194 V HA 0.550 4.670 4.120 0.000 0.000 0.284 194 V C -0.188 175.944 176.094 0.064 0.000 1.018 194 V CA -0.450 61.899 62.300 0.082 0.000 0.841 194 V CB 1.496 33.361 31.823 0.071 0.000 0.991 194 V HN 0.935 nan 8.190 nan 0.000 0.437 195 E N 2.366 122.604 120.200 0.063 0.000 2.343 195 E HA 0.780 5.130 4.350 0.000 0.000 0.270 195 E C -0.735 175.897 176.600 0.053 0.000 0.895 195 E CA -0.926 55.504 56.400 0.051 0.000 0.767 195 E CB 2.539 32.266 29.700 0.045 0.000 1.248 195 E HN 0.758 nan 8.360 nan 0.000 0.440 196 A N 3.170 126.015 122.820 0.042 0.000 2.252 196 A HA 0.631 4.951 4.320 0.000 0.000 0.309 196 A C -0.255 177.351 177.584 0.037 0.000 1.285 196 A CA -0.387 51.675 52.037 0.042 0.000 0.900 196 A CB -0.315 18.705 19.000 0.032 0.000 1.157 196 A HN 0.573 nan 8.150 nan 0.000 0.536 197 I N -0.374 120.220 120.570 0.040 0.000 3.145 197 I HA 0.697 4.867 4.170 0.000 0.000 0.313 197 I C -1.137 174.998 176.117 0.031 0.000 1.122 197 I CA -1.327 59.993 61.300 0.033 0.000 0.987 197 I CB 1.873 39.892 38.000 0.033 0.000 1.236 197 I HN 0.397 nan 8.210 nan 0.000 0.453 198 L N 2.745 123.983 121.223 0.025 0.000 2.325 198 L HA 0.737 5.077 4.340 0.000 0.000 0.279 198 L C 0.450 177.333 176.870 0.021 0.000 1.054 198 L CA -0.641 54.212 54.840 0.023 0.000 0.804 198 L CB 1.588 43.658 42.059 0.019 0.000 1.200 198 L HN 0.852 nan 8.230 nan 0.000 0.436 199 A N 2.413 125.245 122.820 0.020 0.000 2.271 199 A HA 0.446 4.766 4.320 0.000 0.000 0.288 199 A C -0.070 177.524 177.584 0.017 0.000 1.094 199 A CA -0.607 51.441 52.037 0.018 0.000 0.828 199 A CB 0.470 19.478 19.000 0.014 0.000 1.091 199 A HN 0.654 nan 8.150 nan 0.000 0.493 200 E N 0.108 120.318 120.200 0.017 0.000 2.408 200 E HA 0.259 4.609 4.350 0.000 0.000 0.259 200 E C 1.461 178.071 176.600 0.017 0.000 1.110 200 E CA 0.584 56.995 56.400 0.018 0.000 0.929 200 E CB 0.716 30.430 29.700 0.023 0.000 0.971 200 E HN 0.669 nan 8.360 nan 0.000 0.438 201 A N 3.195 126.026 122.820 0.017 0.000 1.917 201 A HA -0.238 4.082 4.320 0.000 0.000 0.219 201 A C 1.455 179.049 177.584 0.016 0.000 1.182 201 A CA 2.029 54.075 52.037 0.016 0.000 0.633 201 A CB -0.329 18.680 19.000 0.015 0.000 0.819 201 A HN 0.612 nan 8.150 nan 0.000 0.448 202 D N -0.504 119.907 120.400 0.019 0.000 2.178 202 D HA -0.129 4.511 4.640 0.000 0.000 0.202 202 D C 1.776 178.083 176.300 0.013 0.000 0.974 202 D CA 1.422 55.433 54.000 0.018 0.000 0.841 202 D CB -0.289 40.526 40.800 0.025 0.000 0.953 202 D HN 0.684 nan 8.370 nan 0.000 0.478 203 E N 0.526 120.734 120.200 0.012 0.000 2.072 203 E HA -0.115 4.235 4.350 0.000 0.000 0.191 203 E C 2.409 179.006 176.600 -0.004 0.000 0.985 203 E CA 0.701 57.100 56.400 -0.000 0.000 0.801 203 E CB -0.118 29.584 29.700 0.002 0.000 0.750 203 E HN 0.220 nan 8.360 nan 0.000 0.452 204 C N 1.320 120.623 119.300 0.005 0.000 2.401 204 C HA -0.151 4.309 4.460 0.000 0.000 0.276 204 C C 2.460 177.455 174.990 0.008 0.000 1.233 204 C CA 0.756 59.779 59.018 0.007 0.000 1.753 204 C CB -0.664 27.083 27.740 0.012 0.000 2.029 204 C HN 0.383 nan 8.230 nan 0.000 0.478 205 K N 0.471 120.877 120.400 0.010 0.000 2.009 205 K HA -0.132 4.188 4.320 0.000 0.000 0.210 205 K C 1.900 178.509 176.600 0.015 0.000 1.049 205 K CA 1.275 57.571 56.287 0.015 0.000 0.929 205 K CB -0.369 32.140 32.500 0.016 0.000 0.714 205 K HN 0.469 nan 8.250 nan 0.000 0.440 206 L N 0.748 121.973 121.223 0.003 0.000 2.079 206 L HA -0.193 4.147 4.340 0.000 0.000 0.210 206 L C 2.050 178.899 176.870 -0.036 0.000 1.081 206 L CA 1.076 55.910 54.840 -0.011 0.000 0.752 206 L CB -0.182 41.855 42.059 -0.036 0.000 0.896 206 L HN 0.219 nan 8.230 nan 0.000 0.433 207 L N -1.179 120.022 121.223 -0.037 0.000 2.558 207 L HA 0.009 4.349 4.340 0.000 0.000 0.225 207 L C 0.467 177.337 176.870 -0.000 0.000 1.128 207 L CA 0.043 54.855 54.840 -0.047 0.000 0.868 207 L CB -0.084 41.951 42.059 -0.041 0.000 1.006 207 L HN 0.300 nan 8.230 nan 0.000 0.454 208 Q N 1.124 120.936 119.800 0.020 0.000 2.459 208 Q HA -0.190 4.151 4.340 0.000 0.000 0.322 208 Q C -0.527 175.491 176.000 0.030 0.000 1.427 208 Q CA 0.540 56.364 55.803 0.036 0.000 0.861 208 Q CB -1.690 27.085 28.738 0.060 0.000 1.137 208 Q HN 0.642 nan 8.270 nan 0.000 0.394 209 I N -3.937 116.646 120.570 0.022 0.000 2.892 209 I HA 0.626 4.796 4.170 0.000 0.000 0.306 209 I C 0.053 176.183 176.117 0.021 0.000 1.078 209 I CA -1.494 59.820 61.300 0.023 0.000 1.032 209 I CB 1.864 39.878 38.000 0.022 0.000 1.229 209 I HN -0.044 nan 8.210 nan 0.000 0.435 210 D N 2.533 122.946 120.400 0.021 0.000 2.372 210 D HA 0.360 5.000 4.640 0.000 0.000 0.243 210 D C 1.278 177.589 176.300 0.018 0.000 1.121 210 D CA 0.395 54.406 54.000 0.018 0.000 0.898 210 D CB 1.851 42.661 40.800 0.018 0.000 1.202 210 D HN 0.738 nan 8.370 nan 0.000 0.428 211 A N 2.747 125.577 122.820 0.016 0.000 1.997 211 A HA -0.106 4.214 4.320 0.000 0.000 0.221 211 A C 1.966 179.560 177.584 0.016 0.000 1.172 211 A CA 1.875 53.921 52.037 0.015 0.000 0.645 211 A CB -0.928 18.081 19.000 0.014 0.000 0.813 211 A HN 0.673 nan 8.150 nan 0.000 0.454 212 G N -0.826 107.984 108.800 0.016 0.000 2.880 212 G HA2 0.177 4.137 3.960 0.000 0.000 0.209 212 G HA3 0.177 4.137 3.960 0.000 0.000 0.209 212 G C 0.472 175.383 174.900 0.019 0.000 1.157 212 G CA 0.441 45.551 45.100 0.016 0.000 0.779 212 G HN 0.673 nan 8.290 nan 0.000 0.539 213 E N 1.860 122.072 120.200 0.021 0.000 2.328 213 E HA 0.226 4.576 4.350 0.000 0.000 0.265 213 E C -2.215 174.402 176.600 0.028 0.000 1.057 213 E CA -1.617 54.798 56.400 0.025 0.000 0.916 213 E CB 0.612 30.328 29.700 0.027 0.000 0.993 213 E HN 0.046 nan 8.360 nan 0.000 0.446 214 P HA 0.032 nan 4.420 nan 0.000 0.269 214 P C -0.996 176.331 177.300 0.045 0.000 1.209 214 P CA -0.415 62.705 63.100 0.033 0.000 0.776 214 P CB 0.763 32.481 31.700 0.030 0.000 0.876 215 C N 2.735 122.066 119.300 0.052 0.000 2.563 215 C HA 0.455 4.915 4.460 0.000 0.000 0.314 215 C C -0.199 174.846 174.990 0.091 0.000 1.199 215 C CA -0.441 58.621 59.018 0.073 0.000 1.564 215 C CB 1.151 28.926 27.740 0.059 0.000 2.173 215 C HN 0.479 nan 8.230 nan 0.000 0.485 216 L N 3.660 124.967 121.223 0.139 0.000 2.278 216 L HA 0.522 4.862 4.340 0.000 0.000 0.287 216 L C -0.354 176.656 176.870 0.232 0.000 1.072 216 L CA 0.078 55.014 54.840 0.160 0.000 0.819 216 L CB 0.523 42.667 42.059 0.142 0.000 1.176 216 L HN 0.620 nan 8.230 nan 0.000 0.435 217 L N 6.902 128.215 121.223 0.151 0.000 2.282 217 L HA 0.596 4.936 4.340 0.000 0.000 0.288 217 L C -0.817 176.139 176.870 0.144 0.000 1.033 217 L CA 0.095 55.014 54.840 0.132 0.000 0.807 217 L CB 0.949 43.054 42.059 0.077 0.000 1.209 217 L HN 0.503 nan 8.230 nan 0.000 0.423 218 I N 5.375 126.045 120.570 0.166 0.000 2.382 218 I HA 0.464 4.634 4.170 0.000 0.000 0.286 218 I C -0.189 175.985 176.117 0.096 0.000 1.002 218 I CA -0.590 60.797 61.300 0.144 0.000 1.135 218 I CB 1.378 39.491 38.000 0.190 0.000 1.288 218 I HN 0.606 nan 8.210 nan 0.000 0.448 219 R N 6.829 127.373 120.500 0.073 0.000 2.255 219 R HA 0.548 4.888 4.340 0.000 0.000 0.326 219 R C -0.747 175.558 176.300 0.009 0.000 0.986 219 R CA -0.487 55.636 56.100 0.038 0.000 0.847 219 R CB 0.882 31.201 30.300 0.031 0.000 1.111 219 R HN 0.623 nan 8.270 nan 0.000 0.452 220 R N 3.222 123.704 120.500 -0.030 0.000 2.778 220 R HA 0.546 4.886 4.340 0.000 0.000 0.277 220 R C -0.570 175.651 176.300 -0.131 0.000 0.977 220 R CA -1.001 55.030 56.100 -0.114 0.000 0.950 220 R CB 2.244 32.468 30.300 -0.126 0.000 1.165 220 R HN 0.491 nan 8.270 nan 0.000 0.474 221 R N 0.540 120.922 120.500 -0.196 0.000 2.604 221 R HA 0.403 4.743 4.340 0.000 0.000 0.281 221 R C -1.278 174.798 176.300 -0.374 0.000 1.020 221 R CA -0.631 55.255 56.100 -0.356 0.000 0.899 221 R CB 2.880 32.899 30.300 -0.468 0.000 1.205 221 R HN 0.552 nan 8.270 nan 0.000 0.450 222 T N 1.781 116.085 114.554 -0.417 0.000 2.886 222 T HA 0.498 4.848 4.350 0.000 0.000 0.292 222 T C -0.826 173.734 174.700 -0.233 0.000 1.012 222 T CA -0.670 61.359 62.100 -0.118 0.000 0.982 222 T CB 1.381 70.305 68.868 0.093 0.000 1.018 222 T HN 0.276 nan 8.240 nan 0.000 0.451 223 W N 0.842 122.150 121.300 0.014 0.000 2.647 223 W HA 0.611 5.271 4.660 0.000 0.000 0.353 223 W C 0.235 176.753 176.519 -0.001 0.000 1.080 223 W CA -0.874 56.472 57.345 0.001 0.000 1.208 223 W CB 1.920 31.379 29.460 -0.000 0.000 1.396 223 W HN 0.485 nan 8.180 nan 0.000 0.573 224 S N 1.109 116.942 115.700 0.221 0.000 2.669 224 S HA 0.540 5.010 4.470 0.000 0.000 0.315 224 S C 0.482 175.157 174.600 0.125 0.000 1.106 224 S CA 0.639 58.915 58.200 0.126 0.000 1.107 224 S CB 0.049 63.282 63.200 0.055 0.000 0.990 224 S HN 0.893 nan 8.310 nan 0.000 0.471 225 G N 5.441 114.302 108.800 0.102 0.000 2.622 225 G HA2 -0.322 3.638 3.960 0.000 0.000 0.307 225 G HA3 -0.322 3.638 3.960 0.000 0.000 0.307 225 G C 0.676 175.630 174.900 0.090 0.000 1.226 225 G CA 0.572 45.713 45.100 0.067 0.000 0.997 225 G HN 0.703 nan 8.290 nan 0.000 0.551 226 R N 0.968 121.517 120.500 0.082 0.000 2.297 226 R HA 0.139 4.479 4.340 0.000 0.000 0.197 226 R C 1.376 177.819 176.300 0.238 0.000 0.943 226 R CA 0.757 56.916 56.100 0.098 0.000 1.038 226 R CB 0.198 30.525 30.300 0.045 0.000 0.957 226 R HN 0.577 nan 8.270 nan 0.000 0.484 227 Q N 2.115 122.044 119.800 0.215 0.000 2.322 227 Q HA 0.188 4.528 4.340 0.000 0.000 0.256 227 Q C -2.471 173.626 176.000 0.161 0.000 0.960 227 Q CA -2.389 53.515 55.803 0.169 0.000 0.934 227 Q CB 1.268 30.052 28.738 0.076 0.000 1.200 227 Q HN -0.179 nan 8.270 nan 0.000 0.435 228 P HA -0.084 nan 4.420 nan 0.000 0.262 228 P C -0.375 176.779 177.300 -0.243 0.000 1.199 228 P CA 0.099 62.965 63.100 -0.389 0.000 0.763 228 P CB 1.048 32.504 31.700 -0.407 0.000 0.790 229 V N 2.006 121.765 119.914 -0.259 0.000 2.581 229 V HA 0.119 4.239 4.120 0.000 0.000 0.240 229 V C 1.122 177.119 176.094 -0.162 0.000 1.054 229 V CA 1.548 63.757 62.300 -0.151 0.000 1.076 229 V CB 0.091 31.857 31.823 -0.096 0.000 0.748 229 V HN 0.634 nan 8.190 nan 0.000 0.474 230 T N -0.931 113.505 114.554 -0.197 0.000 2.885 230 T HA 0.715 5.065 4.350 0.000 0.000 0.322 230 T C -1.940 172.666 174.700 -0.156 0.000 1.387 230 T CA 0.186 62.207 62.100 -0.131 0.000 1.041 230 T CB 1.768 70.597 68.868 -0.066 0.000 1.287 230 T HN 0.479 nan 8.240 nan 0.000 0.491 231 A N 1.711 124.489 122.820 -0.070 0.000 2.422 231 A HA 0.994 5.314 4.320 0.000 0.000 0.302 231 A C -0.635 176.983 177.584 0.056 0.000 1.041 231 A CA -0.243 51.754 52.037 -0.066 0.000 0.708 231 A CB 1.488 20.425 19.000 -0.104 0.000 1.257 231 A HN 1.583 nan 8.150 nan 0.000 0.414 232 A N 1.759 124.599 122.820 0.034 0.000 2.539 232 A HA 0.863 5.183 4.320 0.000 0.000 0.296 232 A C -0.703 176.913 177.584 0.053 0.000 1.073 232 A CA -0.735 51.343 52.037 0.068 0.000 0.700 232 A CB 1.361 20.383 19.000 0.038 0.000 1.296 232 A HN 0.794 nan 8.150 nan 0.000 0.405 233 R N 0.959 121.499 120.500 0.066 0.000 2.393 233 R HA 0.562 4.902 4.340 0.000 0.000 0.315 233 R C -1.422 174.877 176.300 -0.002 0.000 0.952 233 R CA -0.375 55.749 56.100 0.039 0.000 0.842 233 R CB 1.560 31.893 30.300 0.055 0.000 1.163 233 R HN 0.599 nan 8.270 nan 0.000 0.450 234 L N 5.423 126.632 121.223 -0.023 0.000 2.265 234 L HA 0.545 4.885 4.340 0.000 0.000 0.289 234 L C -0.395 176.335 176.870 -0.234 0.000 1.033 234 L CA -0.580 54.173 54.840 -0.145 0.000 0.814 234 L CB 1.032 43.054 42.059 -0.061 0.000 1.203 234 L HN 0.497 nan 8.230 nan 0.000 0.423 235 I N 2.651 123.008 120.570 -0.354 0.000 2.436 235 I HA 0.348 4.518 4.170 0.000 0.000 0.289 235 I C -0.817 175.088 176.117 -0.354 0.000 1.010 235 I CA -0.504 60.662 61.300 -0.224 0.000 1.098 235 I CB 1.590 39.538 38.000 -0.088 0.000 1.266 235 I HN 0.540 nan 8.210 nan 0.000 0.434 236 H N 5.448 124.506 119.070 -0.021 0.000 2.589 236 H HA 0.400 4.956 4.556 0.000 0.000 0.351 236 H C -2.611 172.730 175.328 0.022 0.000 1.074 236 H CA -2.174 53.856 56.048 -0.029 0.000 1.203 236 H CB 1.394 31.140 29.762 -0.026 0.000 1.558 236 H HN 0.285 nan 8.280 nan 0.000 0.522 237 P HA -0.027 nan 4.420 nan 0.000 0.263 237 P C 1.118 178.488 177.300 0.118 0.000 1.195 237 P CA 0.409 63.565 63.100 0.092 0.000 0.762 237 P CB 0.873 32.614 31.700 0.067 0.000 0.799 238 G N 2.645 111.498 108.800 0.090 0.000 2.432 238 G HA2 -0.245 3.715 3.960 0.000 0.000 0.219 238 G HA3 -0.245 3.715 3.960 0.000 0.000 0.219 238 G C 1.381 176.319 174.900 0.062 0.000 1.135 238 G CA 0.853 46.000 45.100 0.077 0.000 0.767 238 G HN 0.560 nan 8.290 nan 0.000 0.550 239 S N -0.143 115.591 115.700 0.058 0.000 2.603 239 S HA 0.101 4.572 4.470 0.000 0.000 0.229 239 S C 1.769 176.404 174.600 0.058 0.000 0.972 239 S CA 0.311 58.539 58.200 0.047 0.000 0.935 239 S CB 0.001 63.226 63.200 0.040 0.000 0.769 239 S HN 0.469 nan 8.310 nan 0.000 0.536 240 R N -0.357 120.197 120.500 0.089 0.000 2.531 240 R HA 0.333 4.673 4.340 0.000 0.000 0.316 240 R C -0.602 175.801 176.300 0.170 0.000 0.955 240 R CA -0.125 56.041 56.100 0.110 0.000 1.120 240 R CB 0.284 30.649 30.300 0.108 0.000 1.361 240 R HN 0.553 nan 8.270 nan 0.000 0.534 241 H N 0.962 120.043 119.070 0.017 0.000 3.085 241 H HA 0.361 4.917 4.556 0.000 0.000 0.356 241 H C -1.283 174.005 175.328 -0.066 0.000 1.178 241 H CA -0.783 55.249 56.048 -0.026 0.000 1.214 241 H CB 1.292 31.037 29.762 -0.029 0.000 1.881 241 H HN 0.040 nan 8.280 nan 0.000 0.538 242 R N 4.044 124.170 120.500 -0.623 0.000 2.795 242 R HA 0.570 4.910 4.340 0.000 0.000 0.275 242 R C -1.470 174.476 176.300 -0.590 0.000 0.981 242 R CA -1.179 54.652 56.100 -0.449 0.000 0.917 242 R CB 1.921 32.083 30.300 -0.229 0.000 1.202 242 R HN 0.355 nan 8.270 nan 0.000 0.469 243 L N 1.625 122.658 121.223 -0.317 0.000 2.289 243 L HA 0.401 4.741 4.340 0.000 0.000 0.285 243 L C -0.388 176.392 176.870 -0.151 0.000 1.049 243 L CA -0.163 54.550 54.840 -0.211 0.000 0.804 243 L CB 1.454 43.450 42.059 -0.105 0.000 1.195 243 L HN 0.688 nan 8.230 nan 0.000 0.428 244 E N 2.070 122.196 120.200 -0.122 0.000 2.292 244 E HA 0.715 5.065 4.350 0.000 0.000 0.272 244 E C -0.629 175.935 176.600 -0.060 0.000 0.881 244 E CA -0.646 55.697 56.400 -0.094 0.000 0.754 244 E CB 2.491 32.133 29.700 -0.098 0.000 1.201 244 E HN 0.688 nan 8.360 nan 0.000 0.425 245 G N 1.464 110.229 108.800 -0.060 0.000 2.600 245 G HA2 0.635 4.595 3.960 0.000 0.000 0.293 245 G HA3 0.635 4.595 3.960 0.000 0.000 0.293 245 G C -1.642 173.204 174.900 -0.090 0.000 1.408 245 G CA -0.729 44.352 45.100 -0.033 0.000 0.782 245 G HN 0.370 nan 8.290 nan 0.000 0.482 246 R N -0.936 119.531 120.500 -0.054 0.000 2.668 246 R HA 0.733 5.073 4.340 0.000 0.000 0.272 246 R C -1.763 174.539 176.300 0.002 0.000 1.019 246 R CA -0.906 55.111 56.100 -0.139 0.000 0.894 246 R CB 1.675 31.927 30.300 -0.081 0.000 1.228 246 R HN 0.940 nan 8.270 nan 0.000 0.460 247 F N -0.705 119.230 119.950 -0.024 0.000 2.665 247 F HA 0.434 4.961 4.527 0.000 0.000 0.308 247 F C -0.631 175.159 175.800 -0.017 0.000 1.112 247 F CA -1.091 56.896 58.000 -0.021 0.000 0.972 247 F CB 1.455 40.440 39.000 -0.025 0.000 1.295 247 F HN 0.494 nan 8.300 nan 0.000 0.440 248 T N 0.003 114.721 114.554 0.273 0.000 2.898 248 T HA 0.448 4.798 4.350 0.000 0.000 0.301 248 T C -0.391 174.456 174.700 0.245 0.000 1.049 248 T CA -0.718 61.484 62.100 0.170 0.000 1.095 248 T CB 1.327 70.253 68.868 0.096 0.000 0.976 248 T HN 0.786 nan 8.240 nan 0.000 0.539 249 K N 0.000 120.490 120.400 0.149 0.000 2.780 249 K HA 0.000 4.320 4.320 0.000 0.000 0.191 249 K CA 0.000 56.367 56.287 0.133 0.000 0.838 249 K CB 0.000 32.553 32.500 0.088 0.000 1.064 249 K HN 0.000 nan 8.250 nan 0.000 0.543