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 1h9r_1_B DATA FIRST_RESID 123 DATA SEQUENCE MQTSARNQWF GTITARDHDD VQQHVDVLLA DGKTRLKVAI TAQSGARLGL DATA SEQUENCE DEGKEVLILL KAPWVGITQD EAVAQNADNQ LPGIISHIER GAEQCEVLMA DATA SEQUENCE LPDGQTLCAT VPVNEATSLQ QGQNVTAYFN ADSVIIATL 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 123 M HA 0.000 nan 4.480 nan 0.000 0.227 123 M C 0.000 176.282 176.300 -0.029 0.000 1.140 123 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 123 M CB 0.000 32.627 32.600 0.044 0.000 1.302 124 Q N 2.306 122.089 119.800 -0.029 0.000 2.431 124 Q HA 0.423 4.767 4.340 0.008 0.000 0.249 124 Q C -0.661 175.306 176.000 -0.056 0.000 1.025 124 Q CA -0.084 55.695 55.803 -0.039 0.000 0.835 124 Q CB 1.131 29.854 28.738 -0.025 0.000 1.207 124 Q HN 0.276 nan 8.270 nan 0.000 0.490 125 T N -1.188 113.317 114.554 -0.082 0.000 2.901 125 T HA 0.326 4.681 4.350 0.008 0.000 0.293 125 T C 0.919 175.545 174.700 -0.123 0.000 1.084 125 T CA -0.140 61.900 62.100 -0.100 0.000 1.008 125 T CB 1.399 70.193 68.868 -0.122 0.000 1.170 125 T HN 0.436 nan 8.240 nan 0.000 0.509 126 S N 0.634 116.253 115.700 -0.134 0.000 2.481 126 S HA 0.213 4.688 4.470 0.008 0.000 0.231 126 S C 1.316 175.786 174.600 -0.216 0.000 0.996 126 S CA 0.060 58.169 58.200 -0.152 0.000 0.942 126 S CB -0.957 62.157 63.200 -0.144 0.000 0.768 126 S HN 1.316 nan 8.310 nan 0.000 0.520 127 A N 2.554 125.212 122.820 -0.271 0.000 2.561 127 A HA 0.224 4.549 4.320 0.008 0.000 0.251 127 A C 1.379 178.776 177.584 -0.312 0.000 1.062 127 A CA -0.355 51.459 52.037 -0.371 0.000 0.761 127 A CB 0.117 18.861 19.000 -0.425 0.000 0.986 127 A HN 0.347 nan 8.150 nan 0.000 0.510 128 R N 1.617 121.930 120.500 -0.311 0.000 2.189 128 R HA -0.022 4.322 4.340 0.008 0.000 0.218 128 R C -0.397 175.748 176.300 -0.258 0.000 1.074 128 R CA 0.573 56.536 56.100 -0.228 0.000 0.991 128 R CB -0.163 30.031 30.300 -0.176 0.000 0.883 128 R HN 0.727 nan 8.270 nan 0.000 0.457 129 N N 1.965 120.405 118.700 -0.433 0.000 2.469 129 N HA 0.137 4.881 4.740 0.008 0.000 0.253 129 N C -0.753 174.250 175.510 -0.845 0.000 0.970 129 N CA -0.048 52.586 53.050 -0.692 0.000 0.940 129 N CB 1.737 39.593 38.487 -1.051 0.000 1.128 129 N HN 0.031 nan 8.380 nan 0.000 0.503 130 Q N 2.045 121.471 119.800 -0.624 0.000 2.490 130 Q HA 0.278 4.622 4.340 0.008 0.000 0.255 130 Q C -1.107 174.753 176.000 -0.232 0.000 0.997 130 Q CA -0.591 54.943 55.803 -0.448 0.000 0.709 130 Q CB 1.659 30.229 28.738 -0.281 0.000 1.255 130 Q HN 0.435 nan 8.270 nan 0.000 0.486 131 W N 2.669 123.864 121.300 -0.177 0.000 2.475 131 W HA 0.398 5.063 4.660 0.007 0.000 0.317 131 W C -0.379 176.063 176.519 -0.128 0.000 1.046 131 W CA -1.426 55.869 57.345 -0.084 0.000 1.215 131 W CB 0.372 29.827 29.460 -0.008 0.000 1.335 131 W HN 0.444 nan 8.180 nan 0.000 0.471 132 F N 1.910 121.998 119.950 0.229 0.000 2.459 132 F HA 0.549 5.080 4.527 0.007 0.000 0.346 132 F C 1.240 177.118 175.800 0.131 0.000 1.128 132 F CA 0.931 59.012 58.000 0.136 0.000 1.268 132 F CB 0.767 39.821 39.000 0.090 0.000 1.161 132 F HN 0.336 nan 8.300 nan 0.000 0.583 133 G N 0.570 109.534 108.800 0.274 0.000 2.619 133 G HA2 0.591 4.556 3.960 0.008 0.000 0.305 133 G HA3 0.591 4.556 3.960 0.008 0.000 0.305 133 G C -1.709 173.279 174.900 0.147 0.000 1.330 133 G CA -0.790 44.422 45.100 0.187 0.000 0.789 133 G HN 0.497 nan 8.290 nan 0.000 0.487 134 T N 0.969 115.588 114.554 0.109 0.000 2.916 134 T HA 0.469 4.824 4.350 0.008 0.000 0.298 134 T C -0.090 174.653 174.700 0.071 0.000 1.031 134 T CA -0.441 61.710 62.100 0.086 0.000 0.993 134 T CB 1.471 70.381 68.868 0.070 0.000 1.045 134 T HN 0.435 nan 8.240 nan 0.000 0.454 135 I N 3.641 124.248 120.570 0.062 0.000 2.618 135 I HA 0.112 4.287 4.170 0.008 0.000 0.284 135 I C 1.839 177.982 176.117 0.044 0.000 1.146 135 I CA 0.389 61.720 61.300 0.052 0.000 1.425 135 I CB 0.709 38.734 38.000 0.042 0.000 1.383 135 I HN 0.920 nan 8.210 nan 0.000 0.562 136 T N 1.732 116.310 114.554 0.040 0.000 2.990 136 T HA 0.564 4.919 4.350 0.008 0.000 0.250 136 T C 0.430 175.145 174.700 0.025 0.000 1.041 136 T CA 0.183 62.302 62.100 0.032 0.000 1.010 136 T CB 0.601 69.489 68.868 0.032 0.000 1.003 136 T HN 0.764 nan 8.240 nan 0.000 0.499 137 A N 0.694 123.526 122.820 0.021 0.000 2.599 137 A HA 0.762 5.086 4.320 0.008 0.000 0.294 137 A C -1.436 176.142 177.584 -0.011 0.000 1.055 137 A CA -1.083 50.958 52.037 0.007 0.000 0.683 137 A CB 1.416 20.419 19.000 0.006 0.000 1.278 137 A HN 0.327 nan 8.150 nan 0.000 0.412 138 R N 1.228 121.694 120.500 -0.057 0.000 2.548 138 R HA 0.472 4.816 4.340 0.008 0.000 0.280 138 R C -1.553 174.579 176.300 -0.281 0.000 1.061 138 R CA -0.286 55.744 56.100 -0.117 0.000 0.915 138 R CB 1.579 31.816 30.300 -0.105 0.000 1.210 138 R HN 1.002 nan 8.270 nan 0.000 0.442 139 D N 1.300 121.564 120.400 -0.228 0.000 2.506 139 D HA 0.133 4.778 4.640 0.008 0.000 0.272 139 D C -0.233 175.777 176.300 -0.483 0.000 1.214 139 D CA -0.176 53.653 54.000 -0.286 0.000 1.067 139 D CB 0.611 41.380 40.800 -0.051 0.000 1.117 139 D HN 0.703 nan 8.370 nan 0.000 0.578 140 H N -1.709 117.383 119.070 0.037 0.000 2.587 140 H HA 0.269 4.828 4.556 0.005 0.000 0.245 140 H C -0.892 174.450 175.328 0.023 0.000 1.238 140 H CA -0.778 55.285 56.048 0.024 0.000 0.963 140 H CB 0.069 29.842 29.762 0.019 0.000 1.904 140 H HN 0.185 nan 8.280 nan 0.000 0.584 141 D N 0.613 121.061 120.400 0.080 0.000 2.400 141 D HA -0.070 4.575 4.640 0.008 0.000 0.238 141 D C 0.948 177.279 176.300 0.052 0.000 1.157 141 D CA 0.204 54.243 54.000 0.066 0.000 0.889 141 D CB 1.166 42.003 40.800 0.061 0.000 1.199 141 D HN 0.310 nan 8.370 nan 0.000 0.436 142 D N 0.545 120.970 120.400 0.042 0.000 2.144 142 D HA -0.082 4.563 4.640 0.008 0.000 0.200 142 D C 1.710 178.019 176.300 0.014 0.000 0.978 142 D CA 0.860 54.878 54.000 0.030 0.000 0.833 142 D CB 0.447 41.261 40.800 0.024 0.000 0.961 142 D HN 0.118 nan 8.370 nan 0.000 0.470 143 V N -0.658 119.258 119.914 0.004 0.000 2.908 143 V HA 0.077 4.201 4.120 0.008 0.000 0.240 143 V C 0.686 176.762 176.094 -0.031 0.000 1.117 143 V CA 0.217 62.511 62.300 -0.010 0.000 1.133 143 V CB 0.689 32.507 31.823 -0.008 0.000 0.857 143 V HN 0.027 nan 8.190 nan 0.000 0.478 144 Q N 0.595 120.368 119.800 -0.045 0.000 2.304 144 Q HA 0.477 4.821 4.340 0.008 0.000 0.270 144 Q C -1.311 174.601 176.000 -0.147 0.000 1.035 144 Q CA -0.345 55.395 55.803 -0.106 0.000 0.781 144 Q CB 2.009 30.677 28.738 -0.117 0.000 1.261 144 Q HN 0.481 nan 8.270 nan 0.000 0.444 145 Q N 1.503 121.184 119.800 -0.197 0.000 2.351 145 Q HA 0.447 4.792 4.340 0.008 0.000 0.273 145 Q C -1.399 174.387 176.000 -0.357 0.000 1.077 145 Q CA -0.877 54.820 55.803 -0.177 0.000 0.843 145 Q CB 2.004 30.688 28.738 -0.089 0.000 1.367 145 Q HN 0.599 nan 8.270 nan 0.000 0.449 146 H N -0.571 118.479 119.070 -0.033 0.000 2.469 146 H HA 0.506 5.066 4.556 0.007 0.000 0.342 146 H C -0.786 174.522 175.328 -0.033 0.000 1.115 146 H CA -0.768 55.266 56.048 -0.023 0.000 1.204 146 H CB 1.484 31.236 29.762 -0.017 0.000 1.492 146 H HN 0.369 nan 8.280 nan 0.000 0.499 147 V N -0.193 119.773 119.914 0.087 0.000 2.715 147 V HA 0.481 4.606 4.120 0.008 0.000 0.310 147 V C -0.438 175.701 176.094 0.075 0.000 1.054 147 V CA -0.981 61.351 62.300 0.052 0.000 0.928 147 V CB 2.306 34.147 31.823 0.031 0.000 1.007 147 V HN 0.671 nan 8.190 nan 0.000 0.437 148 D N 2.411 122.845 120.400 0.056 0.000 2.193 148 D HA 0.605 5.250 4.640 0.008 0.000 0.244 148 D C -0.797 175.541 176.300 0.063 0.000 1.064 148 D CA -0.039 53.996 54.000 0.058 0.000 0.845 148 D CB 2.373 43.196 40.800 0.038 0.000 1.148 148 D HN 0.500 nan 8.370 nan 0.000 0.464 149 V N 2.802 122.765 119.914 0.081 0.000 2.540 149 V HA 0.272 4.397 4.120 0.008 0.000 0.302 149 V C -0.307 175.838 176.094 0.085 0.000 1.035 149 V CA -0.910 61.444 62.300 0.089 0.000 0.873 149 V CB 2.129 34.022 31.823 0.117 0.000 0.992 149 V HN 0.333 nan 8.190 nan 0.000 0.428 150 L N 5.807 127.074 121.223 0.074 0.000 2.272 150 L HA 0.546 4.890 4.340 0.008 0.000 0.289 150 L C -0.228 176.686 176.870 0.074 0.000 1.032 150 L CA 0.275 55.151 54.840 0.061 0.000 0.810 150 L CB 0.818 42.904 42.059 0.045 0.000 1.205 150 L HN 0.513 nan 8.230 nan 0.000 0.422 151 L N 4.387 125.649 121.223 0.065 0.000 2.476 151 L HA 0.246 4.590 4.340 0.008 0.000 0.255 151 L C 1.745 178.653 176.870 0.064 0.000 1.218 151 L CA 0.091 54.976 54.840 0.076 0.000 0.819 151 L CB 0.542 42.610 42.059 0.014 0.000 1.119 151 L HN 0.866 nan 8.230 nan 0.000 0.485 152 A N 0.844 123.722 122.820 0.098 0.000 2.131 152 A HA -0.207 4.118 4.320 0.008 0.000 0.220 152 A C 1.568 179.169 177.584 0.028 0.000 1.158 152 A CA 1.634 53.717 52.037 0.077 0.000 0.665 152 A CB -0.730 18.336 19.000 0.109 0.000 0.795 152 A HN 0.934 nan 8.150 nan 0.000 0.460 153 D N -1.481 118.919 120.400 0.000 0.000 2.378 153 D HA 0.161 4.805 4.640 0.008 0.000 0.227 153 D C 1.258 177.550 176.300 -0.013 0.000 1.012 153 D CA 0.933 54.920 54.000 -0.021 0.000 0.905 153 D CB -0.986 39.779 40.800 -0.058 0.000 0.895 153 D HN 0.770 nan 8.370 nan 0.000 0.532 154 G N 0.704 109.505 108.800 0.001 0.000 2.166 154 G HA2 -0.412 3.552 3.960 0.008 0.000 0.260 154 G HA3 -0.412 3.552 3.960 0.008 0.000 0.260 154 G C 0.872 175.771 174.900 -0.002 0.000 0.986 154 G CA 0.880 45.983 45.100 0.004 0.000 0.683 154 G HN 0.587 nan 8.290 nan 0.000 0.527 155 K N -1.281 119.112 120.400 -0.011 0.000 2.550 155 K HA 0.128 4.453 4.320 0.008 0.000 0.205 155 K C 0.505 177.095 176.600 -0.016 0.000 1.429 155 K CA 0.626 56.905 56.287 -0.014 0.000 0.997 155 K CB 0.506 32.994 32.500 -0.020 0.000 1.328 155 K HN 0.229 nan 8.250 nan 0.000 0.546 156 T N 2.976 117.512 114.554 -0.030 0.000 2.799 156 T HA 0.213 4.568 4.350 0.008 0.000 0.296 156 T C -0.305 174.399 174.700 0.006 0.000 0.947 156 T CA 0.099 62.179 62.100 -0.033 0.000 1.141 156 T CB 0.640 69.452 68.868 -0.093 0.000 0.891 156 T HN 0.115 nan 8.240 nan 0.000 0.533 157 R N 3.068 123.577 120.500 0.016 0.000 2.393 157 R HA 0.634 4.979 4.340 0.008 0.000 0.310 157 R C -0.579 175.758 176.300 0.062 0.000 0.968 157 R CA -0.707 55.416 56.100 0.039 0.000 0.867 157 R CB 1.411 31.724 30.300 0.023 0.000 1.124 157 R HN 0.495 nan 8.270 nan 0.000 0.450 158 L N 2.168 123.452 121.223 0.103 0.000 2.323 158 L HA 0.579 4.924 4.340 0.008 0.000 0.265 158 L C -0.625 176.315 176.870 0.117 0.000 1.012 158 L CA -1.333 53.592 54.840 0.142 0.000 0.820 158 L CB 1.869 44.092 42.059 0.272 0.000 1.334 158 L HN 0.268 nan 8.230 nan 0.000 0.427 159 K N 1.245 121.713 120.400 0.114 0.000 2.274 159 K HA 0.675 5.000 4.320 0.008 0.000 0.262 159 K C -1.208 175.493 176.600 0.168 0.000 0.961 159 K CA -0.391 55.964 56.287 0.114 0.000 0.833 159 K CB 2.118 34.660 32.500 0.071 0.000 1.102 159 K HN 0.220 nan 8.250 nan 0.000 0.436 160 V N 1.555 121.566 119.914 0.161 0.000 2.709 160 V HA 0.781 4.906 4.120 0.008 0.000 0.308 160 V C -0.811 175.326 176.094 0.071 0.000 1.062 160 V CA -1.175 61.204 62.300 0.132 0.000 0.901 160 V CB 1.951 33.839 31.823 0.108 0.000 1.003 160 V HN 0.826 nan 8.190 nan 0.000 0.425 161 A N 5.999 128.819 122.820 -0.000 0.000 2.330 161 A HA 0.962 5.287 4.320 0.008 0.000 0.327 161 A C -0.650 176.850 177.584 -0.140 0.000 1.155 161 A CA -0.493 51.425 52.037 -0.198 0.000 0.803 161 A CB 1.051 19.892 19.000 -0.265 0.000 1.208 161 A HN 0.952 nan 8.150 nan 0.000 0.477 162 I N -0.463 120.012 120.570 -0.158 0.000 3.074 162 I HA 0.698 4.873 4.170 0.008 0.000 0.310 162 I C 0.116 176.173 176.117 -0.101 0.000 1.153 162 I CA -0.490 60.750 61.300 -0.099 0.000 0.993 162 I CB 1.116 39.081 38.000 -0.058 0.000 1.237 162 I HN 0.690 nan 8.210 nan 0.000 0.443 163 T N 0.269 114.782 114.554 -0.068 0.000 2.856 163 T HA 0.463 4.817 4.350 0.008 0.000 0.306 163 T C 1.302 175.978 174.700 -0.041 0.000 1.062 163 T CA 0.186 62.254 62.100 -0.055 0.000 1.083 163 T CB 0.980 69.825 68.868 -0.038 0.000 0.984 163 T HN 0.974 nan 8.240 nan 0.000 0.542 164 A N 0.588 123.391 122.820 -0.029 0.000 1.933 164 A HA -0.134 4.191 4.320 0.008 0.000 0.218 164 A C 2.423 180.007 177.584 0.001 0.000 1.175 164 A CA 1.857 53.889 52.037 -0.007 0.000 0.628 164 A CB -1.110 17.895 19.000 0.008 0.000 0.814 164 A HN 0.994 nan 8.150 nan 0.000 0.444 165 Q N -0.345 119.453 119.800 -0.003 0.000 2.124 165 Q HA -0.147 4.198 4.340 0.008 0.000 0.202 165 Q C 2.167 178.167 176.000 -0.000 0.000 0.977 165 Q CA 1.770 57.574 55.803 0.001 0.000 0.850 165 Q CB -0.141 28.596 28.738 -0.003 0.000 0.901 165 Q HN 0.596 nan 8.270 nan 0.000 0.429 166 S N -0.224 115.471 115.700 -0.008 0.000 2.368 166 S HA -0.089 4.386 4.470 0.008 0.000 0.224 166 S C 1.749 176.349 174.600 -0.002 0.000 1.029 166 S CA 0.937 59.132 58.200 -0.007 0.000 0.988 166 S CB -0.503 62.688 63.200 -0.016 0.000 0.838 166 S HN 0.685 nan 8.310 nan 0.000 0.462 167 G N 1.373 110.171 108.800 -0.004 0.000 2.440 167 G HA2 -0.135 3.830 3.960 0.008 0.000 0.218 167 G HA3 -0.135 3.830 3.960 0.008 0.000 0.218 167 G C 1.532 176.445 174.900 0.020 0.000 1.154 167 G CA 1.062 46.164 45.100 0.003 0.000 0.767 167 G HN 0.578 nan 8.290 nan 0.000 0.552 168 A N 0.611 123.445 122.820 0.025 0.000 1.854 168 A HA 0.050 4.375 4.320 0.008 0.000 0.214 168 A C 2.333 179.930 177.584 0.022 0.000 1.192 168 A CA 1.789 53.844 52.037 0.031 0.000 0.611 168 A CB -0.537 18.481 19.000 0.029 0.000 0.832 168 A HN 0.335 nan 8.150 nan 0.000 0.442 169 R N -0.163 120.346 120.500 0.015 0.000 2.103 169 R HA -0.093 4.252 4.340 0.008 0.000 0.242 169 R C 1.551 177.859 176.300 0.013 0.000 1.142 169 R CA 1.797 57.904 56.100 0.012 0.000 0.960 169 R CB -0.362 29.942 30.300 0.007 0.000 0.858 169 R HN 0.516 nan 8.270 nan 0.000 0.439 170 L N 0.019 121.250 121.223 0.014 0.000 2.558 170 L HA 0.184 4.528 4.340 0.008 0.000 0.225 170 L C 0.812 177.695 176.870 0.022 0.000 1.128 170 L CA 0.425 55.275 54.840 0.016 0.000 0.868 170 L CB 0.021 42.088 42.059 0.013 0.000 1.006 170 L HN 0.557 nan 8.230 nan 0.000 0.454 171 G N 1.756 110.570 108.800 0.024 0.000 2.359 171 G HA2 -0.280 3.685 3.960 0.008 0.000 0.298 171 G HA3 -0.280 3.685 3.960 0.008 0.000 0.298 171 G C 0.076 174.994 174.900 0.031 0.000 1.030 171 G CA -0.153 44.965 45.100 0.030 0.000 1.149 171 G HN 0.303 nan 8.290 nan 0.000 0.512 172 L N 1.155 122.395 121.223 0.028 0.000 2.423 172 L HA 0.308 4.653 4.340 0.008 0.000 0.249 172 L C -0.012 176.874 176.870 0.026 0.000 1.276 172 L CA -0.395 54.460 54.840 0.025 0.000 1.199 172 L CB -0.090 41.978 42.059 0.016 0.000 1.407 172 L HN 0.210 nan 8.230 nan 0.000 0.410 173 D N 0.577 120.997 120.400 0.034 0.000 2.414 173 D HA 0.142 4.787 4.640 0.008 0.000 0.241 173 D C -0.162 176.159 176.300 0.036 0.000 1.008 173 D CA -0.685 53.338 54.000 0.038 0.000 1.001 173 D CB 1.493 42.324 40.800 0.052 0.000 1.277 173 D HN 0.212 nan 8.370 nan 0.000 0.538 174 E N -0.330 119.891 120.200 0.036 0.000 2.708 174 E HA 0.064 4.419 4.350 0.008 0.000 0.260 174 E C 0.888 177.509 176.600 0.035 0.000 0.937 174 E CA 1.071 57.492 56.400 0.034 0.000 0.953 174 E CB 0.033 29.753 29.700 0.033 0.000 0.915 174 E HN 0.694 nan 8.360 nan 0.000 0.487 175 G N 3.657 112.479 108.800 0.036 0.000 2.225 175 G HA2 -0.347 3.617 3.960 0.008 0.000 0.254 175 G HA3 -0.347 3.617 3.960 0.008 0.000 0.254 175 G C 0.265 175.190 174.900 0.042 0.000 0.988 175 G CA 0.487 45.609 45.100 0.037 0.000 0.625 175 G HN 0.569 nan 8.290 nan 0.000 0.527 176 K N 2.074 122.500 120.400 0.043 0.000 2.412 176 K HA 0.425 4.749 4.320 0.008 0.000 0.284 176 K C 0.495 177.132 176.600 0.061 0.000 1.046 176 K CA 0.052 56.367 56.287 0.048 0.000 0.999 176 K CB 0.154 32.680 32.500 0.043 0.000 0.941 176 K HN 0.453 nan 8.250 nan 0.000 0.474 177 E N 2.706 122.947 120.200 0.070 0.000 2.344 177 E HA 0.216 4.571 4.350 0.008 0.000 0.270 177 E C -0.427 176.239 176.600 0.109 0.000 1.021 177 E CA -0.418 56.041 56.400 0.098 0.000 0.887 177 E CB 0.809 30.570 29.700 0.102 0.000 0.997 177 E HN 0.481 nan 8.360 nan 0.000 0.429 178 V N 0.497 120.487 119.914 0.126 0.000 3.181 178 V HA 0.598 4.723 4.120 0.008 0.000 0.308 178 V C -1.392 174.735 176.094 0.054 0.000 1.214 178 V CA -1.289 61.062 62.300 0.085 0.000 1.053 178 V CB 1.711 33.567 31.823 0.055 0.000 1.069 178 V HN 0.447 nan 8.190 nan 0.000 0.441 179 L N 2.148 123.331 121.223 -0.067 0.000 2.325 179 L HA 0.669 5.014 4.340 0.008 0.000 0.281 179 L C -0.660 176.110 176.870 -0.166 0.000 1.004 179 L CA -0.445 54.232 54.840 -0.273 0.000 0.823 179 L CB 1.242 43.021 42.059 -0.466 0.000 1.236 179 L HN 0.627 nan 8.230 nan 0.000 0.415 180 I N 6.255 126.750 120.570 -0.124 0.000 2.395 180 I HA 0.243 4.417 4.170 0.008 0.000 0.289 180 I C -0.307 175.661 176.117 -0.249 0.000 1.023 180 I CA -0.210 61.034 61.300 -0.094 0.000 1.350 180 I CB 1.068 39.102 38.000 0.058 0.000 1.409 180 I HN 0.539 nan 8.210 nan 0.000 0.507 181 L N 7.333 128.428 121.223 -0.214 0.000 2.342 181 L HA 0.431 4.775 4.340 0.008 0.000 0.276 181 L C -0.700 176.011 176.870 -0.265 0.000 0.997 181 L CA -0.608 54.063 54.840 -0.281 0.000 0.838 181 L CB 1.777 43.725 42.059 -0.186 0.000 1.224 181 L HN 0.344 nan 8.230 nan 0.000 0.416 182 L N 4.496 125.413 121.223 -0.509 0.000 2.353 182 L HA 0.416 4.761 4.340 0.008 0.000 0.270 182 L C -0.010 176.428 176.870 -0.720 0.000 1.003 182 L CA -0.204 54.331 54.840 -0.507 0.000 0.862 182 L CB 1.174 42.763 42.059 -0.784 0.000 1.221 182 L HN 0.418 nan 8.230 nan 0.000 0.430 183 K N 2.957 122.617 120.400 -1.234 0.000 2.414 183 K HA 0.256 4.580 4.320 0.008 0.000 0.272 183 K C 1.224 177.322 176.600 -0.836 0.000 0.993 183 K CA 0.685 56.185 56.287 -1.312 0.000 0.964 183 K CB 1.376 32.513 32.500 -2.272 0.000 0.925 183 K HN 0.843 nan 8.250 nan 0.000 0.487 184 A N 5.612 128.107 122.820 -0.542 0.000 1.908 184 A HA -0.096 4.229 4.320 0.008 0.000 0.218 184 A C -0.896 176.551 177.584 -0.228 0.000 1.181 184 A CA 1.183 53.031 52.037 -0.314 0.000 0.627 184 A CB -1.262 17.612 19.000 -0.209 0.000 0.818 184 A HN 0.712 nan 8.150 nan 0.000 0.445 185 P HA -0.095 nan 4.420 nan 0.000 0.226 185 P C 0.540 177.910 177.300 0.116 0.000 1.153 185 P CA 0.574 63.643 63.100 -0.050 0.000 0.777 185 P CB -0.176 31.517 31.700 -0.012 0.000 0.794 186 W N -0.656 120.573 121.300 -0.119 0.000 2.937 186 W HA 0.120 4.784 4.660 0.007 0.000 0.245 186 W C 0.099 176.544 176.519 -0.124 0.000 1.306 186 W CA -0.205 57.071 57.345 -0.116 0.000 1.470 186 W CB -1.048 28.323 29.460 -0.150 0.000 1.132 186 W HN -0.261 nan 8.180 nan 0.000 0.675 187 V N 1.005 120.944 119.914 0.042 0.000 2.383 187 V HA 0.644 4.769 4.120 0.008 0.000 0.275 187 V C 0.842 176.864 176.094 -0.119 0.000 1.036 187 V CA -0.835 61.460 62.300 -0.009 0.000 0.889 187 V CB 0.612 32.433 31.823 -0.003 0.000 0.985 187 V HN -0.018 nan 8.190 nan 0.000 0.459 188 G N 5.017 113.568 108.800 -0.414 0.000 2.451 188 G HA2 0.653 4.618 3.960 0.008 0.000 0.303 188 G HA3 0.653 4.618 3.960 0.008 0.000 0.303 188 G C -0.754 174.024 174.900 -0.204 0.000 1.166 188 G CA -0.487 44.293 45.100 -0.532 0.000 0.884 188 G HN 0.463 nan 8.290 nan 0.000 0.514 189 I N 0.575 121.206 120.570 0.101 0.000 2.466 189 I HA 0.443 4.618 4.170 0.008 0.000 0.289 189 I C -0.013 176.275 176.117 0.286 0.000 1.026 189 I CA -0.367 61.051 61.300 0.197 0.000 1.078 189 I CB 1.456 39.524 38.000 0.113 0.000 1.249 189 I HN 0.455 nan 8.210 nan 0.000 0.429 190 T N 4.469 119.193 114.554 0.283 0.000 2.906 190 T HA 0.417 4.772 4.350 0.008 0.000 0.295 190 T C 0.200 174.948 174.700 0.080 0.000 1.061 190 T CA -0.231 61.965 62.100 0.161 0.000 1.000 190 T CB 1.701 70.602 68.868 0.055 0.000 1.103 190 T HN 0.643 nan 8.240 nan 0.000 0.486 191 Q N 0.944 120.770 119.800 0.044 0.000 2.247 191 Q HA 0.198 4.543 4.340 0.008 0.000 0.211 191 Q C -0.535 175.464 176.000 -0.001 0.000 0.861 191 Q CA -0.237 55.580 55.803 0.023 0.000 0.949 191 Q CB 0.618 29.369 28.738 0.022 0.000 1.115 191 Q HN 0.467 nan 8.270 nan 0.000 0.507 192 D N 1.018 121.406 120.400 -0.021 0.000 2.396 192 D HA 0.010 4.654 4.640 0.008 0.000 0.225 192 D C 0.637 176.893 176.300 -0.073 0.000 1.121 192 D CA -0.032 53.941 54.000 -0.045 0.000 0.853 192 D CB 1.485 42.254 40.800 -0.051 0.000 1.043 192 D HN -0.040 nan 8.370 nan 0.000 0.500 193 E N 3.514 123.681 120.200 -0.054 0.000 2.160 193 E HA -0.182 4.173 4.350 0.008 0.000 0.195 193 E C 1.617 178.166 176.600 -0.084 0.000 0.991 193 E CA 1.658 58.022 56.400 -0.060 0.000 0.810 193 E CB -0.040 29.637 29.700 -0.039 0.000 0.742 193 E HN 0.517 nan 8.360 nan 0.000 0.466 194 A N -0.102 122.670 122.820 -0.080 0.000 1.930 194 A HA -0.112 4.212 4.320 0.008 0.000 0.217 194 A C 2.463 179.967 177.584 -0.135 0.000 1.175 194 A CA 1.456 53.441 52.037 -0.087 0.000 0.627 194 A CB -0.658 18.303 19.000 -0.065 0.000 0.815 194 A HN 0.201 nan 8.150 nan 0.000 0.443 195 V N -0.062 119.741 119.914 -0.185 0.000 2.295 195 V HA -0.280 3.844 4.120 0.008 0.000 0.246 195 V C 3.074 178.886 176.094 -0.470 0.000 1.049 195 V CA 2.032 64.138 62.300 -0.324 0.000 1.024 195 V CB -1.313 30.283 31.823 -0.378 0.000 0.648 195 V HN 0.624 nan 8.190 nan 0.000 0.447 196 A N -0.623 121.966 122.820 -0.384 0.000 1.865 196 A HA -0.262 4.063 4.320 0.008 0.000 0.217 196 A C 2.137 179.623 177.584 -0.165 0.000 1.191 196 A CA 1.782 53.650 52.037 -0.282 0.000 0.623 196 A CB -0.580 18.348 19.000 -0.120 0.000 0.826 196 A HN 0.533 nan 8.150 nan 0.000 0.444 197 Q N -0.228 119.498 119.800 -0.124 0.000 2.291 197 Q HA -0.151 4.194 4.340 0.008 0.000 0.206 197 Q C 1.678 177.630 176.000 -0.080 0.000 0.976 197 Q CA 1.291 57.044 55.803 -0.085 0.000 0.875 197 Q CB -0.727 27.971 28.738 -0.066 0.000 0.927 197 Q HN 0.861 nan 8.270 nan 0.000 0.450 198 N N -0.114 118.526 118.700 -0.100 0.000 2.459 198 N HA -0.006 4.739 4.740 0.008 0.000 0.181 198 N C 0.108 175.593 175.510 -0.043 0.000 1.046 198 N CA 0.162 53.170 53.050 -0.071 0.000 0.904 198 N CB 0.326 38.767 38.487 -0.077 0.000 0.964 198 N HN 0.097 nan 8.380 nan 0.000 0.444 199 A N 0.429 123.222 122.820 -0.045 0.000 2.271 199 A HA 0.184 4.508 4.320 0.008 0.000 0.288 199 A C 0.510 178.080 177.584 -0.023 0.000 1.094 199 A CA -0.496 51.553 52.037 0.021 0.000 0.828 199 A CB 0.487 19.574 19.000 0.146 0.000 1.091 199 A HN 0.224 nan 8.150 nan 0.000 0.493 200 D N 0.200 120.585 120.400 -0.024 0.000 2.183 200 D HA -0.039 4.606 4.640 0.008 0.000 0.203 200 D C -0.165 176.061 176.300 -0.124 0.000 0.969 200 D CA 1.240 55.208 54.000 -0.054 0.000 0.842 200 D CB 0.055 40.848 40.800 -0.012 0.000 0.957 200 D HN 0.498 nan 8.370 nan 0.000 0.484 201 N N 0.855 119.397 118.700 -0.262 0.000 2.258 201 N HA 0.333 5.078 4.740 0.008 0.000 0.299 201 N C -0.987 174.317 175.510 -0.343 0.000 1.047 201 N CA -0.378 52.422 53.050 -0.417 0.000 0.814 201 N CB 2.169 40.065 38.487 -0.984 0.000 1.413 201 N HN -0.128 nan 8.380 nan 0.000 0.478 202 Q N 1.154 120.847 119.800 -0.179 0.000 2.323 202 Q HA 0.563 4.908 4.340 0.008 0.000 0.271 202 Q C -0.911 175.085 176.000 -0.008 0.000 1.048 202 Q CA -0.200 55.573 55.803 -0.051 0.000 0.792 202 Q CB 2.713 31.434 28.738 -0.027 0.000 1.280 202 Q HN 0.429 nan 8.270 nan 0.000 0.441 203 L N 3.763 125.024 121.223 0.063 0.000 2.454 203 L HA 0.489 4.833 4.340 0.008 0.000 0.258 203 L C -2.397 174.515 176.870 0.070 0.000 1.025 203 L CA -2.027 52.854 54.840 0.068 0.000 0.901 203 L CB 1.361 43.493 42.059 0.122 0.000 1.210 203 L HN 0.348 nan 8.230 nan 0.000 0.457 204 P HA 0.280 nan 4.420 nan 0.000 0.268 204 P C 0.133 177.454 177.300 0.035 0.000 1.208 204 P CA 0.078 63.201 63.100 0.038 0.000 0.777 204 P CB 1.176 32.887 31.700 0.018 0.000 0.875 205 G N 0.574 109.398 108.800 0.041 0.000 2.489 205 G HA2 0.601 4.566 3.960 0.008 0.000 0.305 205 G HA3 0.601 4.566 3.960 0.008 0.000 0.305 205 G C -1.943 172.980 174.900 0.038 0.000 1.311 205 G CA -0.653 44.469 45.100 0.036 0.000 0.813 205 G HN 0.386 nan 8.290 nan 0.000 0.480 206 I N 0.966 121.559 120.570 0.037 0.000 2.447 206 I HA 0.339 4.514 4.170 0.008 0.000 0.287 206 I C -0.029 176.114 176.117 0.043 0.000 1.023 206 I CA -0.635 60.687 61.300 0.036 0.000 1.083 206 I CB 2.016 40.032 38.000 0.027 0.000 1.245 206 I HN 0.295 nan 8.210 nan 0.000 0.434 207 I N 5.020 125.616 120.570 0.044 0.000 2.741 207 I HA -0.086 4.088 4.170 0.008 0.000 0.288 207 I C 1.401 177.549 176.117 0.053 0.000 1.192 207 I CA 0.615 61.944 61.300 0.048 0.000 1.426 207 I CB 0.761 38.783 38.000 0.036 0.000 1.367 207 I HN 0.776 nan 8.210 nan 0.000 0.563 208 S N 4.866 120.610 115.700 0.074 0.000 2.505 208 S HA 0.105 4.579 4.470 0.008 0.000 0.216 208 S C 0.329 175.025 174.600 0.160 0.000 1.018 208 S CA -0.058 58.196 58.200 0.091 0.000 0.911 208 S CB 0.252 63.498 63.200 0.078 0.000 0.818 208 S HN 0.792 nan 8.310 nan 0.000 0.497 209 H N -0.638 118.444 119.070 0.019 0.000 3.121 209 H HA 0.503 5.063 4.556 0.008 0.000 0.337 209 H C -2.182 173.155 175.328 0.016 0.000 1.198 209 H CA -0.661 55.396 56.048 0.015 0.000 1.274 209 H CB 1.443 31.213 29.762 0.013 0.000 1.954 209 H HN 0.216 nan 8.280 nan 0.000 0.531 210 I N 3.120 123.306 120.570 -0.640 0.000 2.499 210 I HA 0.122 4.296 4.170 0.008 0.000 0.288 210 I C -0.809 175.002 176.117 -0.510 0.000 1.048 210 I CA -0.585 60.489 61.300 -0.376 0.000 1.062 210 I CB 2.357 40.249 38.000 -0.179 0.000 1.238 210 I HN 0.439 nan 8.210 nan 0.000 0.426 211 E N 6.296 126.373 120.200 -0.205 0.000 2.145 211 E HA 0.380 4.734 4.350 0.008 0.000 0.262 211 E C -1.052 175.528 176.600 -0.034 0.000 0.883 211 E CA -0.544 55.816 56.400 -0.066 0.000 0.748 211 E CB 0.962 30.724 29.700 0.103 0.000 1.140 211 E HN 0.349 nan 8.360 nan 0.000 0.417 212 R N 3.004 123.482 120.500 -0.037 0.000 2.229 212 R HA 0.569 4.914 4.340 0.008 0.000 0.328 212 R C 0.277 176.573 176.300 -0.007 0.000 1.009 212 R CA -0.487 55.600 56.100 -0.022 0.000 0.864 212 R CB 1.686 31.970 30.300 -0.026 0.000 1.085 212 R HN 0.583 nan 8.270 nan 0.000 0.453 213 G N 0.498 109.296 108.800 -0.004 0.000 2.613 213 G HA2 0.402 4.367 3.960 0.008 0.000 0.303 213 G HA3 0.402 4.367 3.960 0.008 0.000 0.303 213 G C 0.623 175.523 174.900 -0.001 0.000 1.312 213 G CA -0.201 44.898 45.100 -0.001 0.000 1.036 213 G HN 0.569 nan 8.290 nan 0.000 0.513 214 A N -1.224 121.596 122.820 -0.000 0.000 1.930 214 A HA 0.088 4.413 4.320 0.008 0.000 0.217 214 A C 1.874 179.459 177.584 0.001 0.000 1.175 214 A CA 1.929 53.967 52.037 0.000 0.000 0.627 214 A CB -0.188 18.813 19.000 0.001 0.000 0.815 214 A HN 0.647 nan 8.150 nan 0.000 0.443 215 E N -2.075 118.126 120.200 0.001 0.000 2.391 215 E HA 0.093 4.447 4.350 0.008 0.000 0.206 215 E C -0.051 176.551 176.600 0.003 0.000 0.851 215 E CA 0.018 56.420 56.400 0.003 0.000 1.059 215 E CB 0.365 30.067 29.700 0.003 0.000 1.065 215 E HN 0.445 nan 8.360 nan 0.000 0.512 216 Q N -0.367 119.434 119.800 0.000 0.000 2.458 216 Q HA 0.459 4.804 4.340 0.008 0.000 0.282 216 Q C -0.903 175.096 176.000 -0.003 0.000 1.106 216 Q CA -0.518 55.285 55.803 -0.001 0.000 0.814 216 Q CB 2.457 31.192 28.738 -0.005 0.000 1.425 216 Q HN 0.072 nan 8.270 nan 0.000 0.437 217 C N 0.493 119.791 119.300 -0.003 0.000 2.547 217 C HA 0.381 4.846 4.460 0.008 0.000 0.313 217 C C -0.077 174.911 174.990 -0.003 0.000 1.191 217 C CA -0.692 58.323 59.018 -0.006 0.000 1.474 217 C CB 1.673 29.407 27.740 -0.010 0.000 2.081 217 C HN 0.835 nan 8.230 nan 0.000 0.476 218 E N 1.750 121.952 120.200 0.003 0.000 2.130 218 E HA 0.487 4.842 4.350 0.008 0.000 0.284 218 E C -1.080 175.534 176.600 0.024 0.000 1.018 218 E CA -0.141 56.269 56.400 0.017 0.000 0.817 218 E CB 0.713 30.436 29.700 0.037 0.000 1.078 218 E HN 0.547 nan 8.360 nan 0.000 0.396 219 V N 6.844 126.773 119.914 0.024 0.000 2.347 219 V HA 0.274 4.399 4.120 0.008 0.000 0.280 219 V C -0.029 176.102 176.094 0.060 0.000 1.021 219 V CA -0.640 61.679 62.300 0.033 0.000 0.847 219 V CB 0.879 32.720 31.823 0.031 0.000 0.990 219 V HN 0.648 nan 8.190 nan 0.000 0.444 220 L N 5.814 127.091 121.223 0.089 0.000 2.295 220 L HA 0.673 5.018 4.340 0.008 0.000 0.285 220 L C -0.241 176.684 176.870 0.092 0.000 1.035 220 L CA -0.196 54.704 54.840 0.100 0.000 0.806 220 L CB 1.575 43.708 42.059 0.124 0.000 1.214 220 L HN 0.596 nan 8.230 nan 0.000 0.426 221 M N 2.960 122.613 119.600 0.088 0.000 2.263 221 M HA 0.589 5.074 4.480 0.008 0.000 0.295 221 M C -0.865 175.478 176.300 0.071 0.000 1.028 221 M CA -0.528 54.820 55.300 0.080 0.000 0.921 221 M CB 2.074 34.727 32.600 0.089 0.000 1.601 221 M HN 0.687 nan 8.290 nan 0.000 0.440 222 A N 5.500 128.353 122.820 0.054 0.000 2.404 222 A HA 0.502 4.827 4.320 0.008 0.000 0.273 222 A C -0.541 177.057 177.584 0.023 0.000 1.144 222 A CA -0.459 51.600 52.037 0.037 0.000 0.806 222 A CB 0.033 19.050 19.000 0.030 0.000 1.080 222 A HN 0.752 nan 8.150 nan 0.000 0.509 223 L N 3.937 125.162 121.223 0.003 0.000 2.454 223 L HA 0.324 4.668 4.340 0.008 0.000 0.256 223 L C -1.089 175.765 176.870 -0.027 0.000 1.136 223 L CA -1.649 53.174 54.840 -0.028 0.000 0.804 223 L CB 0.147 42.152 42.059 -0.091 0.000 1.181 223 L HN 0.444 nan 8.230 nan 0.000 0.469 224 P HA -0.146 nan 4.420 nan 0.000 0.216 224 P C 0.830 178.112 177.300 -0.030 0.000 1.150 224 P CA 1.097 64.181 63.100 -0.027 0.000 0.837 224 P CB 0.096 31.779 31.700 -0.028 0.000 0.786 225 D N -1.364 119.007 120.400 -0.047 0.000 2.348 225 D HA -0.031 4.614 4.640 0.008 0.000 0.216 225 D C 1.538 177.821 176.300 -0.029 0.000 0.970 225 D CA 1.374 55.349 54.000 -0.042 0.000 0.889 225 D CB -0.757 40.005 40.800 -0.062 0.000 0.912 225 D HN 0.312 nan 8.370 nan 0.000 0.524 226 G N -0.309 108.476 108.800 -0.025 0.000 2.238 226 G HA2 -0.258 3.707 3.960 0.008 0.000 0.217 226 G HA3 -0.258 3.707 3.960 0.008 0.000 0.217 226 G C 0.204 175.104 174.900 -0.000 0.000 0.996 226 G CA 0.019 45.114 45.100 -0.008 0.000 0.632 226 G HN 0.460 nan 8.290 nan 0.000 0.503 227 Q N 0.764 120.554 119.800 -0.015 0.000 2.479 227 Q HA 0.439 4.784 4.340 0.008 0.000 0.267 227 Q C -0.199 175.825 176.000 0.039 0.000 1.071 227 Q CA 0.961 56.771 55.803 0.012 0.000 0.935 227 Q CB 0.422 29.140 28.738 -0.034 0.000 1.295 227 Q HN 0.203 nan 8.270 nan 0.000 0.476 228 T N 2.231 116.837 114.554 0.087 0.000 2.756 228 T HA 0.392 4.747 4.350 0.008 0.000 0.290 228 T C -0.578 174.222 174.700 0.166 0.000 0.985 228 T CA -0.518 61.640 62.100 0.097 0.000 0.955 228 T CB 0.318 69.231 68.868 0.075 0.000 0.930 228 T HN 0.359 nan 8.240 nan 0.000 0.451 229 L N 3.624 124.952 121.223 0.176 0.000 2.350 229 L HA 0.668 5.012 4.340 0.008 0.000 0.275 229 L C -0.368 176.589 176.870 0.145 0.000 1.099 229 L CA -0.545 54.450 54.840 0.258 0.000 0.808 229 L CB 0.599 42.839 42.059 0.300 0.000 1.149 229 L HN 0.734 nan 8.230 nan 0.000 0.442 230 C N 5.480 124.835 119.300 0.091 0.000 2.345 230 C HA 0.894 5.359 4.460 0.008 0.000 0.323 230 C C 0.153 175.132 174.990 -0.017 0.000 1.276 230 C CA -0.249 58.784 59.018 0.024 0.000 1.543 230 C CB 0.060 27.787 27.740 -0.021 0.000 2.211 230 C HN 0.962 nan 8.230 nan 0.000 0.493 231 A N 4.483 127.302 122.820 -0.003 0.000 2.386 231 A HA 0.800 5.124 4.320 0.008 0.000 0.311 231 A C -0.200 177.367 177.584 -0.029 0.000 1.068 231 A CA -0.258 51.764 52.037 -0.024 0.000 0.743 231 A CB 1.251 20.255 19.000 0.007 0.000 1.258 231 A HN 0.800 nan 8.150 nan 0.000 0.429 232 T N 1.849 116.374 114.554 -0.048 0.000 2.743 232 T HA 0.523 4.878 4.350 0.008 0.000 0.292 232 T C -0.576 174.116 174.700 -0.014 0.000 0.972 232 T CA -0.149 61.930 62.100 -0.035 0.000 0.967 232 T CB 0.641 69.476 68.868 -0.054 0.000 0.926 232 T HN 0.462 nan 8.240 nan 0.000 0.459 233 V N 6.831 126.744 119.914 -0.001 0.000 2.487 233 V HA 0.380 4.505 4.120 0.008 0.000 0.298 233 V C -2.325 173.777 176.094 0.013 0.000 1.028 233 V CA -2.555 59.752 62.300 0.011 0.000 0.860 233 V CB 1.763 33.598 31.823 0.019 0.000 0.991 233 V HN 0.635 nan 8.190 nan 0.000 0.427 234 P HA -0.021 nan 4.420 nan 0.000 0.263 234 P C 1.197 178.507 177.300 0.016 0.000 1.175 234 P CA 0.225 63.335 63.100 0.017 0.000 0.761 234 P CB 0.473 32.187 31.700 0.023 0.000 0.794 235 V N 1.865 121.785 119.914 0.010 0.000 2.370 235 V HA -0.347 3.778 4.120 0.008 0.000 0.252 235 V C 1.712 177.813 176.094 0.011 0.000 1.068 235 V CA 2.455 64.760 62.300 0.008 0.000 1.061 235 V CB -2.014 29.811 31.823 0.004 0.000 0.656 235 V HN 0.579 nan 8.190 nan 0.000 0.455 236 N N 0.873 119.582 118.700 0.015 0.000 2.459 236 N HA -0.155 4.589 4.740 0.008 0.000 0.181 236 N C 1.543 177.066 175.510 0.022 0.000 1.046 236 N CA 1.535 54.595 53.050 0.016 0.000 0.904 236 N CB -0.547 37.950 38.487 0.016 0.000 0.964 236 N HN 0.686 nan 8.380 nan 0.000 0.444 237 E N -0.904 119.312 120.200 0.028 0.000 2.479 237 E HA 0.207 4.562 4.350 0.008 0.000 0.193 237 E C 0.703 177.325 176.600 0.037 0.000 1.049 237 E CA 0.253 56.677 56.400 0.039 0.000 0.870 237 E CB 0.325 30.056 29.700 0.052 0.000 0.944 237 E HN 0.594 nan 8.360 nan 0.000 0.492 238 A N 0.747 123.582 122.820 0.025 0.000 2.470 238 A HA 0.031 4.355 4.320 0.008 0.000 0.251 238 A C 2.002 179.593 177.584 0.011 0.000 1.245 238 A CA 0.239 52.287 52.037 0.019 0.000 0.932 238 A CB -0.331 18.675 19.000 0.010 0.000 1.037 238 A HN 0.249 nan 8.150 nan 0.000 0.522 239 T N -1.367 113.194 114.554 0.012 0.000 2.788 239 T HA -0.173 4.181 4.350 0.008 0.000 0.268 239 T C 1.842 176.546 174.700 0.007 0.000 1.044 239 T CA 2.198 64.303 62.100 0.007 0.000 1.139 239 T CB -0.571 68.302 68.868 0.008 0.000 0.867 239 T HN 0.732 nan 8.240 nan 0.000 0.454 240 S N 0.399 116.106 115.700 0.012 0.000 2.556 240 S HA 0.352 4.827 4.470 0.008 0.000 0.216 240 S C 0.535 175.141 174.600 0.011 0.000 0.970 240 S CA -0.759 57.447 58.200 0.011 0.000 0.912 240 S CB -0.679 62.529 63.200 0.013 0.000 0.790 240 S HN 0.534 nan 8.310 nan 0.000 0.504 241 L N 2.693 123.923 121.223 0.011 0.000 2.371 241 L HA 0.459 4.803 4.340 0.008 0.000 0.272 241 L C 0.186 177.055 176.870 -0.001 0.000 1.124 241 L CA -0.337 54.510 54.840 0.011 0.000 0.816 241 L CB 0.766 42.834 42.059 0.015 0.000 1.129 241 L HN 0.464 nan 8.230 nan 0.000 0.448 242 Q N 1.919 121.719 119.800 -0.000 0.000 2.462 242 Q HA 0.343 4.688 4.340 0.008 0.000 0.285 242 Q C -1.188 174.811 176.000 -0.003 0.000 1.035 242 Q CA -1.041 54.757 55.803 -0.009 0.000 0.799 242 Q CB 1.845 30.579 28.738 -0.007 0.000 1.452 242 Q HN 0.523 nan 8.270 nan 0.000 0.404 243 Q N -0.127 119.667 119.800 -0.009 0.000 2.315 243 Q HA 0.254 4.599 4.340 0.008 0.000 0.289 243 Q C 0.578 176.588 176.000 0.016 0.000 1.044 243 Q CA 2.104 57.912 55.803 0.008 0.000 0.920 243 Q CB -0.106 28.638 28.738 0.011 0.000 1.214 243 Q HN 1.028 nan 8.270 nan 0.000 0.392 244 G N 2.475 111.289 108.800 0.023 0.000 2.213 244 G HA2 -0.260 3.704 3.960 0.008 0.000 0.236 244 G HA3 -0.260 3.704 3.960 0.008 0.000 0.236 244 G C -0.092 174.820 174.900 0.019 0.000 0.991 244 G CA 0.142 45.254 45.100 0.021 0.000 0.629 244 G HN 0.625 nan 8.290 nan 0.000 0.517 245 Q N 0.296 120.108 119.800 0.020 0.000 2.354 245 Q HA 0.414 4.759 4.340 0.008 0.000 0.244 245 Q C -0.126 175.889 176.000 0.025 0.000 0.969 245 Q CA -0.247 55.568 55.803 0.020 0.000 0.885 245 Q CB 0.476 29.226 28.738 0.020 0.000 1.241 245 Q HN 0.464 nan 8.270 nan 0.000 0.461 246 N N 0.653 119.366 118.700 0.022 0.000 2.430 246 N HA 0.264 5.008 4.740 0.008 0.000 0.265 246 N C -0.737 174.791 175.510 0.031 0.000 1.100 246 N CA -0.259 52.805 53.050 0.025 0.000 0.961 246 N CB 0.922 39.420 38.487 0.018 0.000 1.075 246 N HN 0.324 nan 8.380 nan 0.000 0.478 247 V N -0.837 119.102 119.914 0.042 0.000 3.156 247 V HA 0.722 4.846 4.120 0.008 0.000 0.310 247 V C -0.385 175.752 176.094 0.071 0.000 1.234 247 V CA -0.746 61.588 62.300 0.057 0.000 1.065 247 V CB 2.083 33.949 31.823 0.071 0.000 1.088 247 V HN 0.436 nan 8.190 nan 0.000 0.451 248 T N 1.382 115.996 114.554 0.100 0.000 2.881 248 T HA 0.817 5.171 4.350 0.008 0.000 0.290 248 T C -0.154 174.677 174.700 0.219 0.000 1.000 248 T CA 0.175 62.350 62.100 0.124 0.000 0.978 248 T CB 1.371 70.292 68.868 0.088 0.000 0.997 248 T HN 1.378 nan 8.240 nan 0.000 0.443 249 A N 3.137 126.086 122.820 0.215 0.000 2.316 249 A HA 0.803 5.127 4.320 0.008 0.000 0.284 249 A C -0.894 176.888 177.584 0.329 0.000 1.115 249 A CA -0.461 51.734 52.037 0.263 0.000 0.812 249 A CB 0.060 19.218 19.000 0.263 0.000 1.064 249 A HN 0.932 nan 8.150 nan 0.000 0.489 250 Y N -0.784 119.639 120.300 0.205 0.000 2.552 250 Y HA 0.756 5.310 4.550 0.007 0.000 0.337 250 Y C -1.167 174.872 175.900 0.232 0.000 1.094 250 Y CA -2.226 55.915 58.100 0.068 0.000 1.028 250 Y CB 0.955 39.421 38.460 0.009 0.000 1.321 250 Y HN 0.996 nan 8.280 nan 0.000 0.456 251 F N -0.123 119.905 119.950 0.131 0.000 2.719 251 F HA 0.590 5.121 4.527 0.007 0.000 0.309 251 F C -1.561 174.305 175.800 0.111 0.000 1.138 251 F CA -1.381 56.654 58.000 0.058 0.000 0.943 251 F CB 0.969 40.004 39.000 0.058 0.000 1.304 251 F HN 0.518 nan 8.300 nan 0.000 0.445 252 N N 0.450 119.294 118.700 0.240 0.000 2.413 252 N HA 0.483 5.228 4.740 0.008 0.000 0.266 252 N C 0.872 176.504 175.510 0.202 0.000 1.238 252 N CA 0.179 53.314 53.050 0.142 0.000 0.972 252 N CB 1.536 40.078 38.487 0.091 0.000 1.210 252 N HN 0.906 nan 8.380 nan 0.000 0.547 253 A N 0.174 123.079 122.820 0.141 0.000 1.972 253 A HA -0.173 4.152 4.320 0.008 0.000 0.219 253 A C 1.062 178.704 177.584 0.097 0.000 1.169 253 A CA 1.728 53.863 52.037 0.162 0.000 0.635 253 A CB -0.431 18.690 19.000 0.202 0.000 0.810 253 A HN 0.759 nan 8.150 nan 0.000 0.446 254 D N -0.793 119.630 120.400 0.039 0.000 2.328 254 D HA 0.065 4.710 4.640 0.008 0.000 0.226 254 D C 0.478 176.683 176.300 -0.158 0.000 1.066 254 D CA 0.737 54.704 54.000 -0.056 0.000 0.861 254 D CB -0.377 40.384 40.800 -0.064 0.000 0.912 254 D HN 0.202 nan 8.370 nan 0.000 0.521 255 S N -0.273 115.357 115.700 -0.117 0.000 2.562 255 S HA 0.324 4.799 4.470 0.008 0.000 0.246 255 S C -0.073 174.412 174.600 -0.191 0.000 1.056 255 S CA -0.593 57.394 58.200 -0.355 0.000 1.042 255 S CB 0.731 63.785 63.200 -0.243 0.000 0.822 255 S HN 0.092 nan 8.310 nan 0.000 0.465 256 V N 1.839 121.714 119.914 -0.066 0.000 2.709 256 V HA 0.515 4.639 4.120 0.008 0.000 0.308 256 V C -0.542 175.579 176.094 0.045 0.000 1.062 256 V CA -0.772 61.567 62.300 0.065 0.000 0.901 256 V CB 2.102 33.991 31.823 0.110 0.000 1.003 256 V HN 0.353 nan 8.190 nan 0.000 0.425 257 I N 4.525 125.156 120.570 0.101 0.000 2.460 257 I HA 0.500 4.675 4.170 0.008 0.000 0.298 257 I C -0.578 175.545 176.117 0.010 0.000 0.989 257 I CA -0.527 60.803 61.300 0.050 0.000 1.173 257 I CB 1.883 39.931 38.000 0.081 0.000 1.338 257 I HN 0.417 nan 8.210 nan 0.000 0.456 258 I N 4.950 125.521 120.570 0.003 0.000 2.359 258 I HA 0.550 4.725 4.170 0.008 0.000 0.294 258 I C 0.063 176.171 176.117 -0.015 0.000 0.987 258 I CA -0.306 60.991 61.300 -0.004 0.000 1.225 258 I CB 1.679 39.685 38.000 0.010 0.000 1.366 258 I HN 0.578 nan 8.210 nan 0.000 0.466 259 A N 4.188 126.989 122.820 -0.032 0.000 2.374 259 A HA 0.817 5.142 4.320 0.008 0.000 0.317 259 A C -0.174 177.402 177.584 -0.013 0.000 1.094 259 A CA -0.539 51.479 52.037 -0.032 0.000 0.765 259 A CB 1.273 20.235 19.000 -0.064 0.000 1.268 259 A HN 0.696 nan 8.150 nan 0.000 0.438 260 T N 0.413 114.969 114.554 0.004 0.000 2.934 260 T HA 0.671 5.026 4.350 0.008 0.000 0.283 260 T C 0.403 175.126 174.700 0.039 0.000 1.005 260 T CA -0.679 61.437 62.100 0.027 0.000 1.041 260 T CB 0.550 69.436 68.868 0.029 0.000 1.042 260 T HN 0.463 nan 8.240 nan 0.000 0.505 261 L N 0.000 121.266 121.223 0.072 0.000 2.949 261 L HA 0.000 4.345 4.340 0.008 0.000 0.249 261 L CA 0.000 54.900 54.840 0.100 0.000 0.813 261 L CB 0.000 42.153 42.059 0.156 0.000 0.961 261 L HN 0.000 nan 8.230 nan 0.000 0.502