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 3me9_1_B DATA FIRST_RESID 116 DATA SEQUENCE RGVLXTLLQQ SAXTLPLWIG KPGDKPPPLC GAIPASGDYV ARPGDKVAAR DATA SEQUENCE VKAVDGDEQW ILAEVVSYSH ATNKYEVDDI DEEGKERHTL SRRRVIPLPQ DATA SEQUENCE WKANPETDPE ALFQKEQLVL ALYPQTTCFY RALIHAPPQR PQDDYSVLFE DATA SEQUENCE DTSYADGYSP PLNVAQRYVV ACKEPK 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 116 R HA 0.000 nan 4.340 nan 0.000 0.208 116 R C 0.000 176.304 176.300 0.007 0.000 0.893 116 R CA 0.000 56.105 56.100 0.007 0.000 0.921 116 R CB 0.000 30.304 30.300 0.007 0.000 0.687 117 G N 0.931 109.735 108.800 0.008 0.000 2.450 117 G HA2 -0.028 3.933 3.960 0.000 0.000 0.220 117 G HA3 -0.028 3.933 3.960 0.000 0.000 0.220 117 G C 1.635 176.542 174.900 0.012 0.000 1.130 117 G CA 1.968 47.073 45.100 0.009 0.000 0.760 117 G HN 0.721 nan 8.290 nan 0.000 0.557 118 V N 0.681 120.602 119.914 0.012 0.000 2.261 118 V HA -0.053 4.067 4.120 0.000 0.000 0.246 118 V C 1.885 177.990 176.094 0.018 0.000 1.047 118 V CA 0.879 63.188 62.300 0.015 0.000 1.015 118 V CB -0.724 31.108 31.823 0.014 0.000 0.642 118 V HN 0.374 nan 8.190 nan 0.000 0.446 122 L N 1.714 122.963 121.223 0.043 0.000 2.046 122 L HA 0.045 4.385 4.340 0.000 0.000 0.208 122 L C 2.307 179.227 176.870 0.083 0.000 1.077 122 L CA 1.449 56.322 54.840 0.054 0.000 0.747 122 L CB -0.539 41.548 42.059 0.047 0.000 0.896 122 L HN 0.265 nan 8.230 nan 0.000 0.432 123 L N -0.807 120.470 121.223 0.089 0.000 2.093 123 L HA -0.179 4.161 4.340 0.000 0.000 0.208 123 L C 2.752 179.759 176.870 0.230 0.000 1.085 123 L CA 0.886 55.821 54.840 0.158 0.000 0.755 123 L CB -0.596 41.495 42.059 0.053 0.000 0.904 123 L HN 0.386 nan 8.230 nan 0.000 0.435 124 Q N 0.169 120.055 119.800 0.144 0.000 2.079 124 Q HA -0.211 4.129 4.340 0.000 0.000 0.200 124 Q C 2.149 178.210 176.000 0.101 0.000 0.974 124 Q CA 1.513 57.397 55.803 0.136 0.000 0.840 124 Q CB -0.004 28.785 28.738 0.084 0.000 0.898 124 Q HN 0.455 nan 8.270 nan 0.000 0.430 125 Q N -0.183 119.664 119.800 0.078 0.000 2.170 125 Q HA -0.083 4.257 4.340 0.000 0.000 0.203 125 Q C 2.064 178.093 176.000 0.048 0.000 0.976 125 Q CA 1.358 57.194 55.803 0.054 0.000 0.858 125 Q CB -0.421 28.344 28.738 0.044 0.000 0.907 125 Q HN 0.300 nan 8.270 nan 0.000 0.433 126 S N 0.182 115.927 115.700 0.074 0.000 2.368 126 S HA -0.020 4.450 4.470 0.000 0.000 0.225 126 S C 1.069 175.651 174.600 -0.029 0.000 1.030 126 S CA 0.634 58.865 58.200 0.051 0.000 0.999 126 S CB -0.106 63.167 63.200 0.122 0.000 0.844 126 S HN 0.410 nan 8.310 nan 0.000 0.459 130 L N 5.511 126.720 121.223 -0.023 0.000 2.615 130 L HA 0.382 4.722 4.340 0.000 0.000 0.271 130 L C -2.172 174.713 176.870 0.026 0.000 1.183 130 L CA -1.109 53.714 54.840 -0.029 0.000 0.933 130 L CB 0.106 42.135 42.059 -0.050 0.000 1.199 130 L HN 0.087 nan 8.230 nan 0.000 0.487 131 P HA 0.101 nan 4.420 nan 0.000 0.275 131 P C -0.592 176.862 177.300 0.256 0.000 1.228 131 P CA -0.441 62.742 63.100 0.140 0.000 0.786 131 P CB 0.715 32.518 31.700 0.171 0.000 0.927 132 L N 2.496 123.837 121.223 0.196 0.000 2.456 132 L HA 0.126 4.466 4.340 0.000 0.000 0.272 132 L C 1.035 178.081 176.870 0.293 0.000 1.189 132 L CA -0.142 54.823 54.840 0.208 0.000 0.846 132 L CB 0.123 42.233 42.059 0.084 0.000 1.111 132 L HN 0.462 nan 8.230 nan 0.000 0.475 133 W N 5.037 126.381 121.300 0.073 0.000 2.345 133 W HA 0.227 4.887 4.660 0.000 0.000 0.308 133 W C 0.061 176.505 176.519 -0.125 0.000 1.273 133 W CA -0.641 56.600 57.345 -0.174 0.000 1.243 133 W CB 0.846 30.081 29.460 -0.376 0.000 1.260 133 W HN 0.589 nan 8.180 nan 0.000 0.509 134 I N 5.303 125.312 120.570 -0.936 0.000 2.685 134 I HA 0.088 4.258 4.170 0.000 0.000 0.251 134 I C 1.764 177.339 176.117 -0.903 0.000 1.102 134 I CA 1.346 62.238 61.300 -0.680 0.000 1.442 134 I CB -0.584 37.158 38.000 -0.429 0.000 1.194 134 I HN 0.742 nan 8.210 nan 0.000 0.448 135 G N 2.068 110.010 108.800 -1.430 0.000 2.547 135 G HA2 -0.295 3.666 3.960 0.000 0.000 0.271 135 G HA3 -0.295 3.666 3.960 0.000 0.000 0.271 135 G C -0.211 174.463 174.900 -0.377 0.000 1.209 135 G CA 0.385 44.951 45.100 -0.890 0.000 0.959 135 G HN 0.556 nan 8.290 nan 0.000 0.563 136 K N -0.825 119.477 120.400 -0.163 0.000 2.551 136 K HA 0.630 4.950 4.320 0.000 0.000 0.269 136 K C -3.359 173.205 176.600 -0.060 0.000 0.949 136 K CA -1.837 54.383 56.287 -0.111 0.000 0.849 136 K CB 2.204 34.658 32.500 -0.078 0.000 1.411 136 K HN 0.400 nan 8.250 nan 0.000 0.432 137 P HA -0.002 nan 4.420 nan 0.000 0.261 137 P C 0.659 177.947 177.300 -0.019 0.000 1.173 137 P CA 1.648 64.728 63.100 -0.034 0.000 0.760 137 P CB 0.468 32.147 31.700 -0.035 0.000 0.783 138 G N 0.459 109.253 108.800 -0.010 0.000 2.217 138 G HA2 -0.208 3.752 3.960 0.000 0.000 0.246 138 G HA3 -0.208 3.752 3.960 0.000 0.000 0.246 138 G C 0.173 175.075 174.900 0.004 0.000 0.990 138 G CA 0.148 45.245 45.100 -0.006 0.000 0.627 138 G HN 0.894 nan 8.290 nan 0.000 0.522 139 D N 0.531 120.942 120.400 0.018 0.000 2.177 139 D HA 0.901 5.542 4.640 0.000 0.000 0.247 139 D C 0.264 176.596 176.300 0.053 0.000 1.063 139 D CA 0.993 55.017 54.000 0.040 0.000 0.867 139 D CB 0.752 41.597 40.800 0.076 0.000 1.168 139 D HN 1.232 nan 8.370 nan 0.000 0.445 140 K N 1.996 122.404 120.400 0.014 0.000 2.202 140 K HA 0.657 4.977 4.320 0.000 0.000 0.264 140 K C -2.089 174.464 176.600 -0.078 0.000 1.010 140 K CA -1.005 55.267 56.287 -0.025 0.000 0.940 140 K CB -0.114 32.352 32.500 -0.057 0.000 0.983 140 K HN 0.660 nan 8.250 nan 0.000 0.475 141 P HA 0.263 nan 4.420 nan 0.000 0.274 141 P C -2.545 174.386 177.300 -0.615 0.000 1.231 141 P CA -1.097 61.688 63.100 -0.526 0.000 0.790 141 P CB 0.243 31.704 31.700 -0.397 0.000 0.951 142 P HA 0.289 nan 4.420 nan 0.000 0.274 142 P C -2.612 174.441 177.300 -0.412 0.000 1.246 142 P CA -1.931 60.763 63.100 -0.677 0.000 0.795 142 P CB -1.071 30.056 31.700 -0.955 0.000 1.006 143 P HA 0.001 nan 4.420 nan 0.000 0.263 143 P C 0.600 177.843 177.300 -0.095 0.000 1.175 143 P CA 0.650 63.645 63.100 -0.174 0.000 0.761 143 P CB -0.052 31.548 31.700 -0.167 0.000 0.794 144 L N -1.339 119.827 121.223 -0.095 0.000 4.937 144 L HA -0.233 4.107 4.340 0.000 0.000 0.422 144 L C 0.480 177.453 176.870 0.171 0.000 1.059 144 L CA -0.032 54.799 54.840 -0.015 0.000 1.111 144 L CB -2.306 39.700 42.059 -0.090 0.000 2.033 144 L HN 0.467 nan 8.230 nan 0.000 0.708 145 C N 1.857 121.213 119.300 0.092 0.000 2.464 145 C HA 0.533 4.993 4.460 0.000 0.000 0.370 145 C C 1.998 176.982 174.990 -0.009 0.000 1.267 145 C CA 0.549 59.615 59.018 0.079 0.000 1.781 145 C CB -0.671 26.909 27.740 -0.267 0.000 2.431 145 C HN 0.862 nan 8.230 nan 0.000 0.556 146 G N 5.244 114.078 108.800 0.056 0.000 2.660 146 G HA2 -0.261 3.699 3.960 0.000 0.000 0.321 146 G HA3 -0.261 3.699 3.960 0.000 0.000 0.321 146 G C 1.145 175.970 174.900 -0.125 0.000 1.246 146 G CA 0.659 45.761 45.100 0.004 0.000 1.000 146 G HN 1.960 nan 8.290 nan 0.000 0.550 147 A N -0.244 122.361 122.820 -0.359 0.000 2.238 147 A HA 0.497 4.818 4.320 0.000 0.000 0.208 147 A C 1.192 178.535 177.584 -0.402 0.000 1.177 147 A CA 0.675 52.259 52.037 -0.755 0.000 0.804 147 A CB -0.141 17.934 19.000 -1.542 0.000 0.823 147 A HN 0.626 nan 8.150 nan 0.000 0.482 148 I N 1.642 122.064 120.570 -0.246 0.000 2.517 148 I HA 0.143 4.313 4.170 0.000 0.000 0.285 148 I C -2.395 173.636 176.117 -0.143 0.000 1.106 148 I CA -2.405 58.786 61.300 -0.182 0.000 1.402 148 I CB -0.149 37.742 38.000 -0.180 0.000 1.399 148 I HN 0.003 nan 8.210 nan 0.000 0.535 149 P HA 0.120 nan 4.420 nan 0.000 0.270 149 P C -0.187 177.039 177.300 -0.125 0.000 1.223 149 P CA -0.329 62.717 63.100 -0.089 0.000 0.785 149 P CB 0.584 32.252 31.700 -0.054 0.000 0.923 150 A N 2.173 124.903 122.820 -0.150 0.000 2.492 150 A HA 0.294 4.614 4.320 0.000 0.000 0.236 150 A C 0.734 178.242 177.584 -0.126 0.000 1.078 150 A CA 0.174 52.061 52.037 -0.250 0.000 0.773 150 A CB -0.741 18.106 19.000 -0.254 0.000 1.023 150 A HN 0.645 nan 8.150 nan 0.000 0.504 151 S N 1.011 116.639 115.700 -0.120 0.000 2.576 151 S HA 0.408 4.878 4.470 0.000 0.000 0.272 151 S C 0.729 175.364 174.600 0.058 0.000 1.352 151 S CA -0.210 57.985 58.200 -0.008 0.000 1.021 151 S CB 0.223 63.443 63.200 0.034 0.000 0.887 151 S HN 1.767 nan 8.310 nan 0.000 0.542 152 G N 0.234 109.061 108.800 0.044 0.000 2.272 152 G HA2 0.292 4.252 3.960 0.000 0.000 0.247 152 G HA3 0.292 4.252 3.960 0.000 0.000 0.247 152 G C 0.228 175.174 174.900 0.076 0.000 1.272 152 G CA 0.276 45.408 45.100 0.053 0.000 0.921 152 G HN 1.076 nan 8.290 nan 0.000 0.495 153 D N -0.462 119.987 120.400 0.081 0.000 3.041 153 D HA -0.222 4.418 4.640 0.000 0.000 0.220 153 D C 0.156 176.496 176.300 0.067 0.000 1.157 153 D CA 0.850 54.888 54.000 0.062 0.000 0.876 153 D CB -1.658 39.166 40.800 0.041 0.000 1.107 153 D HN 0.588 nan 8.370 nan 0.000 0.422 154 Y N -0.001 120.290 120.300 -0.015 0.000 2.597 154 Y HA 0.324 4.874 4.550 0.000 0.000 0.336 154 Y C -0.024 175.849 175.900 -0.044 0.000 1.216 154 Y CA 0.202 58.289 58.100 -0.022 0.000 1.463 154 Y CB 0.632 39.093 38.460 0.000 0.000 1.303 154 Y HN -0.105 nan 8.280 nan 0.000 0.576 155 V N 6.642 126.089 119.914 -0.779 0.000 2.444 155 V HA 0.602 4.722 4.120 0.000 0.000 0.294 155 V C -0.004 175.559 176.094 -0.885 0.000 1.022 155 V CA -0.923 60.959 62.300 -0.697 0.000 0.850 155 V CB 0.959 32.315 31.823 -0.778 0.000 0.992 155 V HN 1.041 nan 8.190 nan 0.000 0.426 156 A N 5.428 128.038 122.820 -0.351 0.000 2.425 156 A HA 0.604 4.924 4.320 0.000 0.000 0.242 156 A C 0.340 177.906 177.584 -0.030 0.000 1.077 156 A CA -0.099 51.849 52.037 -0.149 0.000 0.781 156 A CB 0.228 19.250 19.000 0.037 0.000 1.020 156 A HN 0.864 nan 8.150 nan 0.000 0.494 157 R N 1.248 121.744 120.500 -0.007 0.000 2.500 157 R HA 0.424 4.764 4.340 0.000 0.000 0.275 157 R C -2.639 173.695 176.300 0.056 0.000 1.051 157 R CA -1.602 54.511 56.100 0.022 0.000 1.088 157 R CB 0.232 30.543 30.300 0.019 0.000 1.063 157 R HN 0.429 nan 8.270 nan 0.000 0.511 158 P HA -0.027 nan 4.420 nan 0.000 0.262 158 P C 0.442 177.770 177.300 0.047 0.000 1.182 158 P CA 1.122 64.263 63.100 0.067 0.000 0.761 158 P CB 0.635 32.373 31.700 0.064 0.000 0.795 159 G N 1.996 110.823 108.800 0.045 0.000 2.241 159 G HA2 -0.194 3.766 3.960 0.000 0.000 0.244 159 G HA3 -0.194 3.766 3.960 0.000 0.000 0.244 159 G C 0.003 174.922 174.900 0.033 0.000 0.998 159 G CA -0.273 44.849 45.100 0.036 0.000 0.621 159 G HN 0.500 nan 8.290 nan 0.000 0.519 160 D N 1.625 122.044 120.400 0.032 0.000 2.372 160 D HA 0.459 5.099 4.640 0.000 0.000 0.243 160 D C 0.682 177.003 176.300 0.035 0.000 1.121 160 D CA 0.195 54.212 54.000 0.028 0.000 0.898 160 D CB 0.723 41.548 40.800 0.041 0.000 1.202 160 D HN 0.101 nan 8.370 nan 0.000 0.428 161 K N 0.815 121.243 120.400 0.047 0.000 2.174 161 K HA 0.477 4.797 4.320 0.000 0.000 0.275 161 K C -0.069 176.576 176.600 0.074 0.000 1.015 161 K CA -0.680 55.657 56.287 0.083 0.000 0.933 161 K CB 1.343 33.922 32.500 0.131 0.000 1.025 161 K HN 0.334 nan 8.250 nan 0.000 0.463 162 V N -2.224 117.740 119.914 0.082 0.000 3.114 162 V HA 0.808 4.928 4.120 0.000 0.000 0.308 162 V C -0.716 175.420 176.094 0.070 0.000 1.168 162 V CA -1.393 60.929 62.300 0.037 0.000 1.015 162 V CB 1.888 33.686 31.823 -0.041 0.000 1.050 162 V HN 0.718 nan 8.190 nan 0.000 0.433 163 A N 1.879 124.654 122.820 -0.075 0.000 2.320 163 A HA 0.930 5.250 4.320 0.000 0.000 0.287 163 A C 0.280 177.999 177.584 0.226 0.000 1.181 163 A CA 0.080 52.037 52.037 -0.134 0.000 0.831 163 A CB 0.450 18.955 19.000 -0.825 0.000 1.102 163 A HN 2.361 nan 8.150 nan 0.000 0.513 164 A N 2.983 125.958 122.820 0.258 0.000 2.330 164 A HA 0.661 4.981 4.320 0.000 0.000 0.313 164 A C 0.044 177.511 177.584 -0.195 0.000 1.124 164 A CA -0.680 51.397 52.037 0.066 0.000 0.774 164 A CB 0.702 19.694 19.000 -0.013 0.000 1.198 164 A HN 0.865 nan 8.150 nan 0.000 0.465 165 R N 2.831 122.904 120.500 -0.712 0.000 2.235 165 R HA 0.462 4.803 4.340 0.000 0.000 0.338 165 R C -1.290 174.665 176.300 -0.574 0.000 1.087 165 R CA -0.096 55.333 56.100 -1.118 0.000 0.948 165 R CB 0.343 29.522 30.300 -1.869 0.000 1.099 165 R HN 0.485 nan 8.270 nan 0.000 0.483 166 V N 5.415 125.064 119.914 -0.441 0.000 2.383 166 V HA 0.181 4.301 4.120 0.000 0.000 0.275 166 V C 0.201 176.144 176.094 -0.251 0.000 1.036 166 V CA -0.548 61.544 62.300 -0.347 0.000 0.889 166 V CB 1.420 32.981 31.823 -0.436 0.000 0.985 166 V HN 0.608 nan 8.190 nan 0.000 0.459 167 K N 4.351 124.644 120.400 -0.179 0.000 2.262 167 K HA 0.632 4.953 4.320 0.000 0.000 0.282 167 K C 0.276 176.834 176.600 -0.069 0.000 1.066 167 K CA -0.347 55.870 56.287 -0.117 0.000 0.901 167 K CB 0.934 33.379 32.500 -0.092 0.000 1.089 167 K HN 0.839 nan 8.250 nan 0.000 0.476 168 A N 3.246 126.031 122.820 -0.058 0.000 2.366 168 A HA 0.025 4.345 4.320 0.000 0.000 0.250 168 A C 1.267 178.842 177.584 -0.015 0.000 1.099 168 A CA -0.310 51.711 52.037 -0.026 0.000 0.794 168 A CB 0.748 19.735 19.000 -0.023 0.000 1.056 168 A HN 0.718 nan 8.150 nan 0.000 0.499 169 V N 0.453 120.366 119.914 -0.003 0.000 2.469 169 V HA -0.177 3.943 4.120 0.000 0.000 0.251 169 V C 1.779 177.869 176.094 -0.007 0.000 1.064 169 V CA 2.930 65.229 62.300 -0.002 0.000 1.066 169 V CB -0.810 31.014 31.823 0.002 0.000 0.667 169 V HN 1.034 nan 8.190 nan 0.000 0.461 170 D N -1.135 119.260 120.400 -0.008 0.000 2.340 170 D HA 0.190 4.830 4.640 0.000 0.000 0.220 170 D C 1.464 177.756 176.300 -0.013 0.000 1.039 170 D CA 0.965 54.960 54.000 -0.009 0.000 0.866 170 D CB 0.169 40.965 40.800 -0.007 0.000 0.913 170 D HN 0.671 nan 8.370 nan 0.000 0.523 171 G N 0.452 109.241 108.800 -0.018 0.000 2.194 171 G HA2 -0.275 3.685 3.960 0.000 0.000 0.236 171 G HA3 -0.275 3.685 3.960 0.000 0.000 0.236 171 G C -0.094 174.788 174.900 -0.031 0.000 0.987 171 G CA 0.030 45.116 45.100 -0.024 0.000 0.635 171 G HN 0.594 nan 8.290 nan 0.000 0.520 172 D N 1.493 121.876 120.400 -0.028 0.000 2.425 172 D HA 0.428 5.068 4.640 0.000 0.000 0.247 172 D C 0.246 176.513 176.300 -0.056 0.000 1.147 172 D CA 0.312 54.294 54.000 -0.029 0.000 0.879 172 D CB 0.449 41.238 40.800 -0.018 0.000 1.179 172 D HN 0.209 nan 8.370 nan 0.000 0.456 173 E N 2.639 122.800 120.200 -0.064 0.000 2.151 173 E HA 0.290 4.640 4.350 0.000 0.000 0.275 173 E C -0.824 175.704 176.600 -0.120 0.000 0.936 173 E CA -0.706 55.620 56.400 -0.124 0.000 0.777 173 E CB 1.825 31.449 29.700 -0.126 0.000 1.108 173 E HN 0.368 nan 8.360 nan 0.000 0.401 174 Q N 2.535 122.222 119.800 -0.188 0.000 2.285 174 Q HA 0.283 4.623 4.340 0.000 0.000 0.269 174 Q C -1.946 173.936 176.000 -0.197 0.000 1.030 174 Q CA -0.510 55.209 55.803 -0.141 0.000 0.788 174 Q CB 0.901 29.581 28.738 -0.098 0.000 1.266 174 Q HN 0.421 nan 8.270 nan 0.000 0.438 175 W N 5.766 127.005 121.300 -0.101 0.000 2.304 175 W HA 0.481 5.141 4.660 0.000 0.000 0.313 175 W C 0.279 176.824 176.519 0.042 0.000 1.323 175 W CA -0.349 56.968 57.345 -0.047 0.000 1.223 175 W CB 0.450 29.880 29.460 -0.050 0.000 1.237 175 W HN 0.591 nan 8.180 nan 0.000 0.535 176 I N 1.557 122.297 120.570 0.283 0.000 2.957 176 I HA 0.608 4.778 4.170 0.000 0.000 0.310 176 I C -1.034 175.314 176.117 0.385 0.000 1.063 176 I CA -1.659 59.782 61.300 0.236 0.000 1.033 176 I CB 1.566 39.592 38.000 0.045 0.000 1.230 176 I HN 0.133 nan 8.210 nan 0.000 0.447 177 L N 4.021 125.423 121.223 0.299 0.000 2.331 177 L HA 0.785 5.125 4.340 0.000 0.000 0.278 177 L C -0.086 176.888 176.870 0.173 0.000 1.106 177 L CA 0.510 55.536 54.840 0.311 0.000 0.824 177 L CB 0.483 42.599 42.059 0.096 0.000 1.142 177 L HN 0.948 nan 8.230 nan 0.000 0.443 178 A N 4.449 127.369 122.820 0.168 0.000 2.593 178 A HA 0.707 5.027 4.320 0.000 0.000 0.290 178 A C -1.327 176.313 177.584 0.093 0.000 1.126 178 A CA -0.664 51.440 52.037 0.111 0.000 0.695 178 A CB 1.164 20.217 19.000 0.088 0.000 1.290 178 A HN 0.677 nan 8.150 nan 0.000 0.414 179 E N 0.463 120.707 120.200 0.074 0.000 2.210 179 E HA 0.552 4.902 4.350 0.000 0.000 0.266 179 E C -1.306 175.320 176.600 0.043 0.000 0.883 179 E CA -0.622 55.812 56.400 0.058 0.000 0.761 179 E CB 1.811 31.548 29.700 0.061 0.000 1.156 179 E HN 0.472 nan 8.360 nan 0.000 0.412 180 V N 4.783 124.712 119.914 0.023 0.000 2.585 180 V HA -0.021 4.099 4.120 0.000 0.000 0.296 180 V C 0.992 177.130 176.094 0.072 0.000 1.035 180 V CA 0.177 62.496 62.300 0.032 0.000 1.084 180 V CB 1.190 33.023 31.823 0.016 0.000 0.953 180 V HN 0.708 nan 8.190 nan 0.000 0.483 181 V N 3.217 123.190 119.914 0.098 0.000 2.690 181 V HA 0.172 4.292 4.120 0.000 0.000 0.240 181 V C 0.723 176.883 176.094 0.111 0.000 1.078 181 V CA 1.326 63.680 62.300 0.089 0.000 1.102 181 V CB 0.882 32.750 31.823 0.074 0.000 0.800 181 V HN 0.984 nan 8.190 nan 0.000 0.479 182 S N -1.298 114.499 115.700 0.163 0.000 2.588 182 S HA 0.642 5.112 4.470 0.000 0.000 0.269 182 S C -1.616 173.148 174.600 0.274 0.000 1.157 182 S CA -0.579 57.722 58.200 0.169 0.000 0.824 182 S CB 2.183 65.437 63.200 0.090 0.000 1.126 182 S HN 0.269 nan 8.310 nan 0.000 0.464 183 Y N 0.736 121.070 120.300 0.057 0.000 2.457 183 Y HA 0.719 5.269 4.550 0.000 0.000 0.343 183 Y C -0.878 174.988 175.900 -0.057 0.000 0.994 183 Y CA -0.380 57.685 58.100 -0.059 0.000 1.031 183 Y CB 2.245 40.596 38.460 -0.182 0.000 1.246 183 Y HN 0.950 nan 8.280 nan 0.000 0.449 184 S N 4.931 120.086 115.700 -0.908 0.000 2.566 184 S HA 0.179 4.649 4.470 0.000 0.000 0.324 184 S C 0.556 174.643 174.600 -0.855 0.000 1.081 184 S CA -0.517 57.319 58.200 -0.606 0.000 1.105 184 S CB 0.197 63.190 63.200 -0.346 0.000 0.981 184 S HN 1.029 nan 8.310 nan 0.000 0.464 185 H N 4.708 123.480 119.070 -0.496 0.000 2.421 185 H HA -0.104 4.452 4.556 0.000 0.000 0.298 185 H C 1.917 177.141 175.328 -0.174 0.000 1.087 185 H CA 1.648 57.570 56.048 -0.209 0.000 1.330 185 H CB 0.047 29.803 29.762 -0.010 0.000 1.388 185 H HN 0.790 nan 8.280 nan 0.000 0.526 186 A N 0.190 122.886 122.820 -0.206 0.000 1.917 186 A HA -0.202 4.119 4.320 0.000 0.000 0.219 186 A C 2.436 179.880 177.584 -0.234 0.000 1.182 186 A CA 2.748 54.667 52.037 -0.197 0.000 0.633 186 A CB -0.791 18.139 19.000 -0.117 0.000 0.819 186 A HN 0.665 nan 8.150 nan 0.000 0.448 187 T N -6.058 108.342 114.554 -0.257 0.000 3.004 187 T HA 0.216 4.566 4.350 0.000 0.000 0.266 187 T C 0.518 175.089 174.700 -0.215 0.000 0.986 187 T CA 0.655 62.632 62.100 -0.206 0.000 0.902 187 T CB -0.086 68.683 68.868 -0.165 0.000 1.118 187 T HN 0.446 nan 8.240 nan 0.000 0.522 188 N N 1.145 119.656 118.700 -0.315 0.000 2.740 188 N HA -0.158 4.582 4.740 0.000 0.000 0.248 188 N C -0.954 174.456 175.510 -0.166 0.000 1.062 188 N CA 0.767 53.690 53.050 -0.212 0.000 0.704 188 N CB -1.326 37.134 38.487 -0.045 0.000 0.968 188 N HN 0.705 nan 8.380 nan 0.000 0.547 189 K N 0.085 120.288 120.400 -0.328 0.000 2.385 189 K HA 0.426 4.746 4.320 0.000 0.000 0.248 189 K C -0.823 175.664 176.600 -0.189 0.000 0.955 189 K CA -0.682 55.517 56.287 -0.148 0.000 0.816 189 K CB 1.152 33.605 32.500 -0.078 0.000 1.250 189 K HN 0.025 nan 8.250 nan 0.000 0.434 190 Y N 0.988 121.343 120.300 0.092 0.000 2.403 190 Y HA 0.230 4.780 4.550 0.000 0.000 0.323 190 Y C 0.218 176.154 175.900 0.059 0.000 1.226 190 Y CA -0.467 57.706 58.100 0.122 0.000 1.235 190 Y CB 1.270 39.822 38.460 0.154 0.000 1.248 190 Y HN 0.415 nan 8.280 nan 0.000 0.489 191 E N 1.495 121.842 120.200 0.245 0.000 2.191 191 E HA 0.561 4.911 4.350 0.000 0.000 0.278 191 E C -1.247 175.450 176.600 0.162 0.000 0.972 191 E CA -0.887 55.609 56.400 0.160 0.000 0.804 191 E CB 1.926 31.682 29.700 0.093 0.000 1.110 191 E HN 0.435 nan 8.360 nan 0.000 0.394 192 V N -0.659 119.334 119.914 0.132 0.000 2.962 192 V HA 0.569 4.689 4.120 0.000 0.000 0.313 192 V C -1.128 175.039 176.094 0.122 0.000 1.099 192 V CA -1.014 61.347 62.300 0.101 0.000 0.971 192 V CB 2.321 34.180 31.823 0.061 0.000 1.028 192 V HN 0.449 nan 8.190 nan 0.000 0.430 193 D N 2.042 122.503 120.400 0.101 0.000 2.308 193 D HA 0.340 4.980 4.640 0.000 0.000 0.242 193 D C -0.621 175.753 176.300 0.122 0.000 1.059 193 D CA 0.096 54.158 54.000 0.104 0.000 0.830 193 D CB 1.742 42.581 40.800 0.064 0.000 1.161 193 D HN 0.812 nan 8.370 nan 0.000 0.494 194 D N 1.893 122.392 120.400 0.164 0.000 2.533 194 D HA -0.111 4.529 4.640 0.000 0.000 0.236 194 D C 1.199 177.549 176.300 0.084 0.000 1.137 194 D CA -0.105 53.971 54.000 0.127 0.000 0.867 194 D CB 0.824 41.716 40.800 0.154 0.000 1.170 194 D HN 0.277 nan 8.370 nan 0.000 0.474 195 I N 3.305 123.918 120.570 0.072 0.000 2.700 195 I HA -0.246 3.924 4.170 0.000 0.000 0.261 195 I C 1.683 177.826 176.117 0.042 0.000 1.219 195 I CA 1.038 62.373 61.300 0.058 0.000 1.463 195 I CB -0.134 37.900 38.000 0.056 0.000 1.092 195 I HN 0.458 nan 8.210 nan 0.000 0.452 196 D N 0.226 120.649 120.400 0.038 0.000 2.310 196 D HA -0.227 4.413 4.640 0.000 0.000 0.212 196 D C 0.936 177.254 176.300 0.030 0.000 0.965 196 D CA 0.693 54.710 54.000 0.029 0.000 0.879 196 D CB -0.554 40.260 40.800 0.023 0.000 0.921 196 D HN 0.525 nan 8.370 nan 0.000 0.510 197 E N -0.451 119.772 120.200 0.037 0.000 2.883 197 E HA -0.179 4.171 4.350 0.000 0.000 0.271 197 E C -0.699 175.915 176.600 0.022 0.000 1.049 197 E CA 0.734 57.152 56.400 0.030 0.000 0.817 197 E CB -0.911 28.806 29.700 0.028 0.000 1.407 197 E HN 0.525 nan 8.360 nan 0.000 0.434 198 E N 0.037 120.251 120.200 0.024 0.000 2.231 198 E HA 0.410 4.760 4.350 0.000 0.000 0.277 198 E C 1.080 177.687 176.600 0.013 0.000 0.999 198 E CA 0.488 56.899 56.400 0.017 0.000 0.827 198 E CB 1.508 31.220 29.700 0.019 0.000 1.101 198 E HN 0.269 nan 8.360 nan 0.000 0.393 199 G N 4.030 112.833 108.800 0.005 0.000 2.611 199 G HA2 -0.309 3.651 3.960 0.000 0.000 0.301 199 G HA3 -0.309 3.651 3.960 0.000 0.000 0.301 199 G C -0.271 174.621 174.900 -0.013 0.000 1.233 199 G CA 0.017 45.115 45.100 -0.002 0.000 0.993 199 G HN 0.442 nan 8.290 nan 0.000 0.553 200 K N 2.810 123.195 120.400 -0.025 0.000 2.150 200 K HA 0.191 4.511 4.320 0.000 0.000 0.261 200 K C 1.501 178.046 176.600 -0.092 0.000 1.127 200 K CA 0.476 56.727 56.287 -0.060 0.000 0.989 200 K CB 1.041 33.500 32.500 -0.069 0.000 1.475 200 K HN 0.808 nan 8.250 nan 0.000 0.391 201 E N 1.595 121.754 120.200 -0.069 0.000 2.435 201 E HA -0.086 4.264 4.350 0.000 0.000 0.195 201 E C 0.213 176.743 176.600 -0.116 0.000 1.029 201 E CA 0.249 56.627 56.400 -0.036 0.000 0.865 201 E CB 0.369 30.077 29.700 0.013 0.000 0.833 201 E HN 0.233 nan 8.360 nan 0.000 0.510 202 R N 0.515 120.870 120.500 -0.242 0.000 2.486 202 R HA 0.234 4.574 4.340 0.000 0.000 0.286 202 R C -0.762 175.242 176.300 -0.493 0.000 0.999 202 R CA -0.346 55.630 56.100 -0.206 0.000 0.993 202 R CB 0.784 31.025 30.300 -0.099 0.000 1.084 202 R HN 0.108 nan 8.270 nan 0.000 0.487 203 H N 1.591 120.670 119.070 0.015 0.000 2.856 203 H HA 0.214 4.770 4.556 0.000 0.000 0.355 203 H C -0.890 174.453 175.328 0.025 0.000 1.079 203 H CA -0.730 55.324 56.048 0.009 0.000 1.240 203 H CB 2.346 32.107 29.762 -0.003 0.000 1.701 203 H HN 0.545 nan 8.280 nan 0.000 0.527 204 T N 5.332 119.954 114.554 0.113 0.000 2.767 204 T HA 0.439 4.789 4.350 0.000 0.000 0.288 204 T C -0.107 174.648 174.700 0.091 0.000 0.963 204 T CA -0.625 61.528 62.100 0.088 0.000 1.019 204 T CB 0.136 69.027 68.868 0.038 0.000 0.923 204 T HN 0.320 nan 8.240 nan 0.000 0.468 205 L N 0.379 121.669 121.223 0.112 0.000 2.568 205 L HA 0.766 5.106 4.340 0.000 0.000 0.257 205 L C 0.188 177.137 176.870 0.131 0.000 1.024 205 L CA -1.575 53.317 54.840 0.086 0.000 0.854 205 L CB 0.487 42.572 42.059 0.044 0.000 1.460 205 L HN 0.567 nan 8.230 nan 0.000 0.409 206 S N -0.315 115.439 115.700 0.090 0.000 2.584 206 S HA 0.362 4.832 4.470 0.000 0.000 0.270 206 S C 0.993 175.718 174.600 0.207 0.000 1.346 206 S CA -0.088 58.176 58.200 0.106 0.000 1.018 206 S CB 0.636 63.873 63.200 0.061 0.000 0.899 206 S HN 0.727 nan 8.310 nan 0.000 0.542 207 R N 1.207 121.835 120.500 0.214 0.000 2.091 207 R HA -0.142 4.198 4.340 0.000 0.000 0.238 207 R C 2.560 179.019 176.300 0.265 0.000 1.136 207 R CA 1.959 58.248 56.100 0.314 0.000 0.959 207 R CB -0.409 30.010 30.300 0.198 0.000 0.856 207 R HN 0.863 nan 8.270 nan 0.000 0.437 208 R N 0.474 121.081 120.500 0.177 0.000 2.285 208 R HA -0.062 4.279 4.340 0.000 0.000 0.213 208 R C 1.214 177.631 176.300 0.194 0.000 1.068 208 R CA 1.076 57.277 56.100 0.168 0.000 1.004 208 R CB -0.136 30.236 30.300 0.120 0.000 0.873 208 R HN 0.112 nan 8.270 nan 0.000 0.467 209 R N 0.922 121.500 120.500 0.130 0.000 2.356 209 R HA 0.212 4.552 4.340 0.000 0.000 0.234 209 R C -0.622 175.745 176.300 0.111 0.000 0.929 209 R CA -0.046 56.050 56.100 -0.008 0.000 1.084 209 R CB 0.963 31.184 30.300 -0.133 0.000 1.105 209 R HN -0.019 nan 8.270 nan 0.000 0.515 210 V N 1.852 121.911 119.914 0.242 0.000 2.483 210 V HA 0.378 4.498 4.120 0.000 0.000 0.297 210 V C -0.394 175.807 176.094 0.179 0.000 1.027 210 V CA -0.708 61.696 62.300 0.174 0.000 0.855 210 V CB 2.195 33.966 31.823 -0.086 0.000 0.995 210 V HN 0.090 nan 8.190 nan 0.000 0.424 211 I N 7.488 128.128 120.570 0.116 0.000 2.355 211 I HA 0.396 4.566 4.170 0.000 0.000 0.288 211 I C -2.279 173.815 176.117 -0.038 0.000 0.999 211 I CA -2.075 59.212 61.300 -0.023 0.000 1.163 211 I CB 2.422 40.280 38.000 -0.235 0.000 1.316 211 I HN 0.407 nan 8.210 nan 0.000 0.454 212 P HA 0.138 nan 4.420 nan 0.000 0.271 212 P C -0.448 176.843 177.300 -0.015 0.000 1.216 212 P CA -0.063 63.053 63.100 0.026 0.000 0.771 212 P CB 0.802 32.562 31.700 0.101 0.000 0.864 213 L N 4.971 126.200 121.223 0.010 0.000 2.464 213 L HA 0.244 4.584 4.340 0.000 0.000 0.264 213 L C -1.645 175.224 176.870 -0.002 0.000 1.199 213 L CA -2.009 52.850 54.840 0.032 0.000 0.818 213 L CB -0.358 41.763 42.059 0.102 0.000 1.102 213 L HN 0.231 nan 8.230 nan 0.000 0.473 214 P HA 0.007 nan 4.420 nan 0.000 0.267 214 P C -0.614 176.645 177.300 -0.069 0.000 1.200 214 P CA 0.030 63.128 63.100 -0.003 0.000 0.772 214 P CB 0.563 32.294 31.700 0.053 0.000 0.855 215 Q N 0.559 120.265 119.800 -0.156 0.000 2.356 215 Q HA 0.107 4.447 4.340 0.000 0.000 0.205 215 Q C -0.094 175.527 176.000 -0.631 0.000 0.901 215 Q CA 0.614 56.138 55.803 -0.465 0.000 0.938 215 Q CB 0.417 28.711 28.738 -0.740 0.000 1.081 215 Q HN 0.581 nan 8.270 nan 0.000 0.517 216 W N 0.891 122.197 121.300 0.010 0.000 3.033 216 W HA 0.415 5.075 4.660 0.000 0.000 0.336 216 W C -0.461 176.081 176.519 0.037 0.000 1.173 216 W CA -0.986 56.395 57.345 0.062 0.000 1.185 216 W CB 1.088 30.639 29.460 0.152 0.000 1.425 216 W HN -0.251 nan 8.180 nan 0.000 0.536 217 K N 1.527 122.092 120.400 0.275 0.000 2.350 217 K HA 0.424 4.744 4.320 0.000 0.000 0.279 217 K C 0.260 176.975 176.600 0.191 0.000 1.027 217 K CA -0.223 56.167 56.287 0.172 0.000 0.969 217 K CB 0.952 33.516 32.500 0.107 0.000 0.954 217 K HN 0.431 nan 8.250 nan 0.000 0.474 218 A N 2.954 125.841 122.820 0.111 0.000 2.409 218 A HA 0.055 4.375 4.320 0.000 0.000 0.262 218 A C -0.016 177.597 177.584 0.048 0.000 1.113 218 A CA -0.442 51.642 52.037 0.079 0.000 0.790 218 A CB 0.080 19.089 19.000 0.016 0.000 1.046 218 A HN 0.715 nan 8.150 nan 0.000 0.496 219 N N 3.018 121.753 118.700 0.059 0.000 2.411 219 N HA 0.263 5.003 4.740 0.000 0.000 0.259 219 N C -1.950 173.557 175.510 -0.005 0.000 1.103 219 N CA -2.180 50.881 53.050 0.019 0.000 0.954 219 N CB 1.127 39.622 38.487 0.014 0.000 1.085 219 N HN 0.197 nan 8.380 nan 0.000 0.485 220 P HA -0.077 nan 4.420 nan 0.000 0.219 220 P C 0.952 178.236 177.300 -0.026 0.000 1.146 220 P CA 1.459 64.537 63.100 -0.036 0.000 0.808 220 P CB 0.208 31.875 31.700 -0.055 0.000 0.779 221 E N -0.147 120.039 120.200 -0.023 0.000 2.072 221 E HA -0.171 4.179 4.350 0.000 0.000 0.191 221 E C 1.899 178.488 176.600 -0.019 0.000 0.985 221 E CA 2.158 58.545 56.400 -0.022 0.000 0.801 221 E CB -1.970 27.715 29.700 -0.024 0.000 0.750 221 E HN 0.463 nan 8.360 nan 0.000 0.452 222 T N -3.174 111.370 114.554 -0.015 0.000 3.039 222 T HA 0.083 4.434 4.350 0.000 0.000 0.250 222 T C 0.584 175.285 174.700 0.002 0.000 1.052 222 T CA 0.771 62.865 62.100 -0.011 0.000 1.125 222 T CB 0.304 69.161 68.868 -0.018 0.000 0.908 222 T HN 0.256 nan 8.240 nan 0.000 0.473 223 D N 2.164 122.568 120.400 0.007 0.000 2.879 223 D HA 0.204 4.844 4.640 0.000 0.000 0.351 223 D C -1.905 174.387 176.300 -0.013 0.000 1.239 223 D CA -1.179 52.826 54.000 0.007 0.000 0.771 223 D CB 1.541 42.366 40.800 0.043 0.000 1.176 223 D HN 0.265 nan 8.370 nan 0.000 0.496 224 P HA -0.157 nan 4.420 nan 0.000 0.219 224 P C 0.968 178.251 177.300 -0.029 0.000 1.146 224 P CA 1.048 64.133 63.100 -0.024 0.000 0.808 224 P CB 0.578 32.266 31.700 -0.021 0.000 0.779 225 E N 0.426 120.606 120.200 -0.034 0.000 2.333 225 E HA -0.045 4.305 4.350 0.000 0.000 0.198 225 E C 1.839 178.393 176.600 -0.077 0.000 1.007 225 E CA 1.189 57.561 56.400 -0.047 0.000 0.845 225 E CB -0.801 28.871 29.700 -0.046 0.000 0.766 225 E HN 0.289 nan 8.360 nan 0.000 0.507 226 A N 0.240 123.011 122.820 -0.082 0.000 2.460 226 A HA 0.277 4.597 4.320 0.000 0.000 0.258 226 A C 0.116 177.615 177.584 -0.142 0.000 1.300 226 A CA -0.191 51.771 52.037 -0.125 0.000 0.913 226 A CB -0.030 18.905 19.000 -0.107 0.000 1.031 226 A HN 0.077 nan 8.150 nan 0.000 0.512 227 L N -0.582 120.585 121.223 -0.093 0.000 2.331 227 L HA 0.550 4.890 4.340 0.000 0.000 0.275 227 L C -0.525 176.337 176.870 -0.014 0.000 1.022 227 L CA -1.050 53.786 54.840 -0.008 0.000 0.812 227 L CB 1.317 43.403 42.059 0.045 0.000 1.257 227 L HN 0.207 nan 8.230 nan 0.000 0.435 228 F N 0.964 121.056 119.950 0.237 0.000 2.506 228 F HA 0.167 4.694 4.527 0.000 0.000 0.351 228 F C 0.760 176.644 175.800 0.140 0.000 1.136 228 F CA -0.001 58.054 58.000 0.091 0.000 1.298 228 F CB 0.342 39.273 39.000 -0.116 0.000 1.145 228 F HN 0.376 nan 8.300 nan 0.000 0.593 229 Q N 1.343 121.292 119.800 0.249 0.000 2.241 229 Q HA 0.258 4.598 4.340 0.000 0.000 0.262 229 Q C -0.361 175.692 176.000 0.088 0.000 1.014 229 Q CA -1.175 54.710 55.803 0.137 0.000 0.885 229 Q CB 1.561 30.345 28.738 0.077 0.000 1.311 229 Q HN 0.509 nan 8.270 nan 0.000 0.461 230 K N 1.414 121.839 120.400 0.041 0.000 2.524 230 K HA -0.142 4.178 4.320 0.000 0.000 0.279 230 K C -0.157 176.433 176.600 -0.016 0.000 0.993 230 K CA 0.652 56.936 56.287 -0.005 0.000 1.030 230 K CB 0.314 32.786 32.500 -0.046 0.000 0.891 230 K HN 0.465 nan 8.250 nan 0.000 0.488 231 E N -0.014 120.163 120.200 -0.038 0.000 4.028 231 E HA -0.282 4.068 4.350 0.000 0.000 0.343 231 E C -0.376 176.192 176.600 -0.052 0.000 0.700 231 E CA 1.002 57.369 56.400 -0.055 0.000 1.288 231 E CB -1.216 28.456 29.700 -0.047 0.000 1.677 231 E HN 0.832 nan 8.360 nan 0.000 0.424 232 Q N 0.750 120.524 119.800 -0.043 0.000 2.337 232 Q HA 0.282 4.622 4.340 0.000 0.000 0.270 232 Q C -0.196 175.722 176.000 -0.137 0.000 1.002 232 Q CA -0.185 55.583 55.803 -0.059 0.000 0.888 232 Q CB 0.482 29.216 28.738 -0.007 0.000 1.222 232 Q HN 0.173 nan 8.270 nan 0.000 0.400 233 L N 5.827 126.973 121.223 -0.128 0.000 2.331 233 L HA 0.450 4.790 4.340 0.000 0.000 0.278 233 L C -1.001 175.707 176.870 -0.270 0.000 1.106 233 L CA -0.036 54.714 54.840 -0.149 0.000 0.824 233 L CB 1.078 43.090 42.059 -0.078 0.000 1.142 233 L HN 0.514 nan 8.230 nan 0.000 0.443 234 V N 2.839 122.559 119.914 -0.323 0.000 3.130 234 V HA 0.577 4.698 4.120 0.000 0.000 0.310 234 V C -0.654 175.265 176.094 -0.292 0.000 1.158 234 V CA -1.129 60.895 62.300 -0.460 0.000 1.029 234 V CB 1.859 33.242 31.823 -0.733 0.000 1.057 234 V HN 0.636 nan 8.190 nan 0.000 0.436 235 L N 2.436 123.484 121.223 -0.292 0.000 2.292 235 L HA 0.863 5.203 4.340 0.000 0.000 0.284 235 L C 0.328 177.232 176.870 0.056 0.000 1.065 235 L CA -0.183 54.580 54.840 -0.128 0.000 0.806 235 L CB 1.394 43.253 42.059 -0.334 0.000 1.175 235 L HN 1.068 nan 8.230 nan 0.000 0.431 236 A N 3.767 126.740 122.820 0.255 0.000 2.414 236 A HA 0.628 4.949 4.320 0.000 0.000 0.306 236 A C -1.147 176.708 177.584 0.451 0.000 1.054 236 A CA -0.632 51.595 52.037 0.318 0.000 0.724 236 A CB 1.565 20.565 19.000 -0.000 0.000 1.267 236 A HN 0.551 nan 8.150 nan 0.000 0.418 237 L N 1.918 123.215 121.223 0.123 0.000 2.410 237 L HA 0.284 4.624 4.340 0.000 0.000 0.273 237 L C -0.418 176.531 176.870 0.131 0.000 1.144 237 L CA 0.187 54.858 54.840 -0.282 0.000 0.863 237 L CB 0.013 41.672 42.059 -0.668 0.000 1.140 237 L HN 0.646 nan 8.230 nan 0.000 0.463 238 Y N 7.526 127.821 120.300 -0.008 0.000 2.377 238 Y HA 0.297 4.847 4.550 0.000 0.000 0.330 238 Y C -1.910 173.898 175.900 -0.153 0.000 1.108 238 Y CA -2.011 55.948 58.100 -0.234 0.000 1.308 238 Y CB 0.455 38.670 38.460 -0.409 0.000 1.216 238 Y HN 0.591 nan 8.280 nan 0.000 0.518 239 P HA -0.094 nan 4.420 nan 0.000 0.264 239 P C -0.731 176.501 177.300 -0.113 0.000 1.183 239 P CA 0.882 63.831 63.100 -0.251 0.000 0.763 239 P CB 0.414 31.927 31.700 -0.312 0.000 0.807 240 Q N -1.943 117.822 119.800 -0.059 0.000 2.465 240 Q HA -0.162 4.178 4.340 0.000 0.000 0.248 240 Q C 0.317 176.320 176.000 0.004 0.000 0.819 240 Q CA 1.811 57.603 55.803 -0.017 0.000 1.219 240 Q CB -2.698 26.039 28.738 -0.002 0.000 1.472 240 Q HN 0.744 nan 8.270 nan 0.000 0.630 241 T N -4.562 109.989 114.554 -0.004 0.000 2.864 241 T HA 0.643 4.993 4.350 0.000 0.000 0.289 241 T C 0.692 175.336 174.700 -0.093 0.000 1.082 241 T CA 0.108 62.209 62.100 0.002 0.000 1.009 241 T CB 2.159 71.087 68.868 0.100 0.000 1.234 241 T HN 0.134 nan 8.240 nan 0.000 0.526 242 T N -1.632 112.868 114.554 -0.091 0.000 3.215 242 T HA 0.400 4.750 4.350 0.000 0.000 0.271 242 T C 0.111 174.702 174.700 -0.181 0.000 1.012 242 T CA -0.523 61.478 62.100 -0.165 0.000 0.899 242 T CB -1.123 67.694 68.868 -0.085 0.000 1.089 242 T HN 0.649 nan 8.240 nan 0.000 0.552 243 C N 1.222 120.420 119.300 -0.170 0.000 2.456 243 C HA 0.745 5.205 4.460 0.000 0.000 0.325 243 C C -0.429 174.356 174.990 -0.342 0.000 1.217 243 C CA -1.143 57.750 59.018 -0.209 0.000 1.687 243 C CB 0.324 27.937 27.740 -0.210 0.000 2.270 243 C HN 0.587 nan 8.230 nan 0.000 0.499 244 F N 1.877 121.689 119.950 -0.229 0.000 2.399 244 F HA 0.609 5.137 4.527 0.000 0.000 0.334 244 F C -0.005 175.604 175.800 -0.318 0.000 1.097 244 F CA -0.083 57.857 58.000 -0.099 0.000 1.076 244 F CB 0.704 39.685 39.000 -0.031 0.000 1.162 244 F HN 0.507 nan 8.300 nan 0.000 0.495 245 Y N 0.080 120.629 120.300 0.415 0.000 2.588 245 Y HA 0.504 5.054 4.550 0.000 0.000 0.343 245 Y C -0.252 175.827 175.900 0.298 0.000 1.065 245 Y CA -1.630 56.675 58.100 0.342 0.000 1.038 245 Y CB 1.439 40.094 38.460 0.326 0.000 1.297 245 Y HN 0.353 nan 8.280 nan 0.000 0.467 246 R N 1.366 122.081 120.500 0.359 0.000 2.570 246 R HA 0.593 4.933 4.340 0.000 0.000 0.277 246 R C -0.652 175.733 176.300 0.142 0.000 1.039 246 R CA 0.181 56.385 56.100 0.172 0.000 1.065 246 R CB 0.251 30.631 30.300 0.133 0.000 0.964 246 R HN 0.719 nan 8.270 nan 0.000 0.428 247 A N 3.138 125.935 122.820 -0.039 0.000 2.606 247 A HA 0.540 4.860 4.320 0.000 0.000 0.293 247 A C -1.334 176.160 177.584 -0.149 0.000 1.082 247 A CA -0.811 51.119 52.037 -0.179 0.000 0.685 247 A CB 1.319 19.926 19.000 -0.655 0.000 1.284 247 A HN 0.526 nan 8.150 nan 0.000 0.408 248 L N 1.961 123.112 121.223 -0.121 0.000 2.325 248 L HA 0.437 4.777 4.340 0.000 0.000 0.278 248 L C -0.333 176.443 176.870 -0.157 0.000 1.023 248 L CA -0.981 53.775 54.840 -0.140 0.000 0.811 248 L CB 1.350 43.316 42.059 -0.156 0.000 1.249 248 L HN 0.515 nan 8.230 nan 0.000 0.431 249 I N 2.102 122.588 120.570 -0.141 0.000 2.598 249 I HA -0.089 4.082 4.170 0.000 0.000 0.284 249 I C 0.989 177.113 176.117 0.012 0.000 1.140 249 I CA 0.521 61.783 61.300 -0.063 0.000 1.420 249 I CB 0.522 38.510 38.000 -0.020 0.000 1.387 249 I HN 0.716 nan 8.210 nan 0.000 0.553 250 H N 5.715 124.758 119.070 -0.045 0.000 2.418 250 H HA 0.470 5.026 4.556 0.000 0.000 0.300 250 H C 0.127 175.461 175.328 0.010 0.000 1.041 250 H CA 0.949 56.976 56.048 -0.034 0.000 1.364 250 H CB 0.748 30.484 29.762 -0.042 0.000 1.439 250 H HN 0.688 nan 8.280 nan 0.000 0.540 251 A N 0.864 123.710 122.820 0.043 0.000 2.488 251 A HA 0.457 4.777 4.320 0.000 0.000 0.295 251 A C -2.853 174.805 177.584 0.124 0.000 1.045 251 A CA -1.508 50.527 52.037 -0.004 0.000 0.703 251 A CB 1.345 20.314 19.000 -0.050 0.000 1.271 251 A HN 0.165 nan 8.150 nan 0.000 0.400 252 P HA 0.381 nan 4.420 nan 0.000 0.274 252 P C -2.686 174.537 177.300 -0.128 0.000 1.237 252 P CA -1.187 61.927 63.100 0.023 0.000 0.793 252 P CB -0.021 31.718 31.700 0.065 0.000 0.977 253 P HA 0.157 nan 4.420 nan 0.000 0.272 253 P C 0.000 177.228 177.300 -0.121 0.000 1.223 253 P CA 0.175 63.157 63.100 -0.197 0.000 0.784 253 P CB 0.810 32.352 31.700 -0.263 0.000 0.923 254 Q N 0.289 120.042 119.800 -0.077 0.000 2.189 254 Q HA 0.197 4.537 4.340 0.000 0.000 0.223 254 Q C 0.341 176.314 176.000 -0.045 0.000 0.828 254 Q CA 0.050 55.820 55.803 -0.054 0.000 0.967 254 Q CB 0.834 29.548 28.738 -0.039 0.000 1.139 254 Q HN 0.420 nan 8.270 nan 0.000 0.497 255 R N -0.120 120.351 120.500 -0.048 0.000 2.807 255 R HA 0.273 4.613 4.340 0.000 0.000 0.276 255 R C -2.166 174.110 176.300 -0.041 0.000 0.979 255 R CA -2.052 54.026 56.100 -0.036 0.000 0.928 255 R CB 1.151 31.435 30.300 -0.027 0.000 1.191 255 R HN -0.237 nan 8.270 nan 0.000 0.471 256 P HA -0.231 nan 4.420 nan 0.000 0.217 256 P C 0.847 178.135 177.300 -0.020 0.000 1.148 256 P CA 1.254 64.341 63.100 -0.022 0.000 0.828 256 P CB 0.302 31.995 31.700 -0.012 0.000 0.783 257 Q N -1.253 118.536 119.800 -0.018 0.000 2.425 257 Q HA 0.033 4.373 4.340 0.000 0.000 0.204 257 Q C -0.201 175.789 176.000 -0.016 0.000 0.933 257 Q CA 0.765 56.561 55.803 -0.011 0.000 0.939 257 Q CB -0.469 28.267 28.738 -0.005 0.000 1.044 257 Q HN 0.192 nan 8.270 nan 0.000 0.513 258 D N 1.923 122.303 120.400 -0.034 0.000 2.253 258 D HA 0.247 4.888 4.640 0.000 0.000 0.249 258 D C -0.577 175.691 176.300 -0.054 0.000 1.049 258 D CA -0.338 53.641 54.000 -0.035 0.000 0.929 258 D CB 1.009 41.783 40.800 -0.042 0.000 1.176 258 D HN -0.018 nan 8.370 nan 0.000 0.437 259 D N 0.030 120.420 120.400 -0.017 0.000 2.354 259 D HA 0.102 4.743 4.640 0.000 0.000 0.247 259 D C -0.042 176.246 176.300 -0.020 0.000 1.138 259 D CA -0.023 53.988 54.000 0.020 0.000 0.958 259 D CB 0.283 41.132 40.800 0.082 0.000 1.144 259 D HN 0.216 nan 8.370 nan 0.000 0.458 260 Y N 0.085 120.424 120.300 0.066 0.000 2.480 260 Y HA 0.107 4.657 4.550 0.000 0.000 0.338 260 Y C 1.244 177.178 175.900 0.056 0.000 1.220 260 Y CA 0.349 58.487 58.100 0.063 0.000 1.430 260 Y CB 0.643 39.145 38.460 0.070 0.000 1.311 260 Y HN 0.034 nan 8.280 nan 0.000 0.575 261 S N 2.695 118.539 115.700 0.241 0.000 2.462 261 S HA 0.700 5.170 4.470 0.000 0.000 0.294 261 S C -0.983 173.710 174.600 0.155 0.000 1.144 261 S CA -0.659 57.650 58.200 0.183 0.000 1.088 261 S CB -0.014 63.327 63.200 0.234 0.000 1.009 261 S HN 0.605 nan 8.310 nan 0.000 0.484 262 V N 3.649 123.585 119.914 0.037 0.000 3.040 262 V HA 0.696 4.816 4.120 0.000 0.000 0.312 262 V C -1.264 174.749 176.094 -0.136 0.000 1.115 262 V CA -1.098 61.142 62.300 -0.100 0.000 0.998 262 V CB 1.768 33.402 31.823 -0.316 0.000 1.042 262 V HN 0.785 nan 8.190 nan 0.000 0.433 263 L N 2.998 124.129 121.223 -0.153 0.000 2.295 263 L HA 0.538 4.878 4.340 0.000 0.000 0.281 263 L C -0.734 176.141 176.870 0.009 0.000 1.018 263 L CA -0.194 54.613 54.840 -0.055 0.000 0.841 263 L CB 1.044 43.046 42.059 -0.095 0.000 1.218 263 L HN 0.590 nan 8.230 nan 0.000 0.424 264 F N 1.492 121.521 119.950 0.131 0.000 2.484 264 F HA 0.083 4.610 4.527 0.000 0.000 0.360 264 F C 1.272 177.149 175.800 0.129 0.000 1.101 264 F CA -0.108 57.985 58.000 0.155 0.000 1.251 264 F CB 0.472 39.586 39.000 0.190 0.000 1.132 264 F HN 0.446 nan 8.300 nan 0.000 0.570 265 E N 2.137 122.471 120.200 0.223 0.000 2.415 265 E HA 0.012 4.362 4.350 0.000 0.000 0.263 265 E C -0.800 175.796 176.600 -0.008 0.000 0.995 265 E CA 0.469 56.829 56.400 -0.066 0.000 0.915 265 E CB 0.393 30.061 29.700 -0.053 0.000 0.951 265 E HN 0.348 nan 8.360 nan 0.000 0.449 266 D N 1.901 122.251 120.400 -0.084 0.000 2.419 266 D HA -0.001 4.639 4.640 0.000 0.000 0.219 266 D C 0.255 176.584 176.300 0.049 0.000 1.349 266 D CA -0.306 53.707 54.000 0.021 0.000 0.964 266 D CB 0.909 41.796 40.800 0.145 0.000 1.463 266 D HN 0.395 nan 8.370 nan 0.000 0.573 267 T N -0.607 113.945 114.554 -0.003 0.000 3.160 267 T HA -0.052 4.298 4.350 0.000 0.000 0.257 267 T C 1.533 176.236 174.700 0.005 0.000 1.147 267 T CA 0.893 62.989 62.100 -0.007 0.000 1.064 267 T CB -0.144 68.706 68.868 -0.029 0.000 0.949 267 T HN 0.203 nan 8.240 nan 0.000 0.526 268 S N -0.567 115.140 115.700 0.012 0.000 2.561 268 S HA 0.125 4.595 4.470 0.000 0.000 0.225 268 S C 0.020 174.505 174.600 -0.191 0.000 0.977 268 S CA -0.540 57.601 58.200 -0.097 0.000 0.926 268 S CB -0.735 62.370 63.200 -0.157 0.000 0.769 268 S HN 0.631 nan 8.310 nan 0.000 0.533 269 Y N 0.786 121.069 120.300 -0.028 0.000 2.330 269 Y HA 0.666 5.216 4.550 0.000 0.000 0.336 269 Y C 1.479 177.373 175.900 -0.011 0.000 1.036 269 Y CA -0.499 57.596 58.100 -0.007 0.000 1.125 269 Y CB 1.210 39.679 38.460 0.015 0.000 1.194 269 Y HN 0.100 nan 8.280 nan 0.000 0.469 270 A N 1.658 124.548 122.820 0.116 0.000 1.940 270 A HA -0.230 4.090 4.320 0.000 0.000 0.219 270 A C 1.853 179.491 177.584 0.090 0.000 1.176 270 A CA 2.171 54.253 52.037 0.074 0.000 0.631 270 A CB -0.433 18.600 19.000 0.056 0.000 0.814 270 A HN 0.888 nan 8.150 nan 0.000 0.446 271 D N -1.891 118.590 120.400 0.136 0.000 2.340 271 D HA 0.205 4.845 4.640 0.000 0.000 0.220 271 D C 1.177 177.552 176.300 0.125 0.000 1.039 271 D CA 1.176 55.259 54.000 0.137 0.000 0.866 271 D CB -0.298 40.596 40.800 0.156 0.000 0.913 271 D HN 0.791 nan 8.370 nan 0.000 0.523 272 G N -0.372 108.456 108.800 0.048 0.000 2.175 272 G HA2 -0.258 3.702 3.960 0.000 0.000 0.244 272 G HA3 -0.258 3.702 3.960 0.000 0.000 0.244 272 G C -0.263 174.334 174.900 -0.505 0.000 0.982 272 G CA 0.385 45.367 45.100 -0.197 0.000 0.641 272 G HN 0.389 nan 8.290 nan 0.000 0.527 273 Y N 0.781 121.071 120.300 -0.016 0.000 2.524 273 Y HA 0.624 5.174 4.550 0.000 0.000 0.347 273 Y C 0.744 176.379 175.900 -0.442 0.000 1.005 273 Y CA -0.500 57.526 58.100 -0.123 0.000 1.025 273 Y CB 1.812 40.214 38.460 -0.097 0.000 1.275 273 Y HN 0.440 nan 8.280 nan 0.000 0.460 274 S N 3.291 118.853 115.700 -0.231 0.000 2.580 274 S HA 0.353 4.824 4.470 0.000 0.000 0.266 274 S C -2.435 171.971 174.600 -0.323 0.000 1.354 274 S CA -1.050 56.877 58.200 -0.455 0.000 1.008 274 S CB 0.435 63.651 63.200 0.028 0.000 0.898 274 S HN 0.419 nan 8.310 nan 0.000 0.555 275 P HA 0.266 nan 4.420 nan 0.000 0.271 275 P C -2.736 174.484 177.300 -0.133 0.000 1.244 275 P CA -1.436 61.564 63.100 -0.166 0.000 0.793 275 P CB -1.318 30.334 31.700 -0.080 0.000 0.984 276 P HA 0.139 nan 4.420 nan 0.000 0.264 276 P C -0.546 176.720 177.300 -0.057 0.000 1.193 276 P CA 0.881 63.859 63.100 -0.202 0.000 0.763 276 P CB 0.172 31.661 31.700 -0.352 0.000 0.810 277 L N 3.497 124.727 121.223 0.012 0.000 2.381 277 L HA 0.431 4.772 4.340 0.000 0.000 0.268 277 L C 0.232 177.148 176.870 0.077 0.000 0.997 277 L CA -0.974 53.896 54.840 0.050 0.000 0.818 277 L CB 1.879 44.000 42.059 0.102 0.000 1.310 277 L HN 0.221 nan 8.230 nan 0.000 0.416 278 N N 1.566 120.305 118.700 0.065 0.000 2.472 278 N HA 0.475 5.215 4.740 0.000 0.000 0.277 278 N C -0.984 174.599 175.510 0.122 0.000 1.081 278 N CA -0.154 52.951 53.050 0.092 0.000 0.973 278 N CB 2.032 40.559 38.487 0.067 0.000 1.105 278 N HN 0.169 nan 8.380 nan 0.000 0.470 279 V N 0.979 120.998 119.914 0.175 0.000 2.623 279 V HA 0.544 4.664 4.120 0.000 0.000 0.304 279 V C 0.164 176.421 176.094 0.271 0.000 1.054 279 V CA -1.233 61.201 62.300 0.223 0.000 0.882 279 V CB 1.621 33.584 31.823 0.233 0.000 1.002 279 V HN 0.770 nan 8.190 nan 0.000 0.424 280 A N 3.063 126.038 122.820 0.258 0.000 2.406 280 A HA 0.278 4.598 4.320 0.000 0.000 0.243 280 A C 1.145 178.873 177.584 0.239 0.000 1.082 280 A CA 0.102 52.250 52.037 0.184 0.000 0.786 280 A CB 0.190 19.242 19.000 0.086 0.000 1.029 280 A HN 0.942 nan 8.150 nan 0.000 0.495 281 Q N 0.040 119.954 119.800 0.189 0.000 2.135 281 Q HA -0.220 4.121 4.340 0.000 0.000 0.204 281 Q C 2.070 178.160 176.000 0.150 0.000 0.981 281 Q CA 1.887 57.854 55.803 0.272 0.000 0.856 281 Q CB -0.151 28.680 28.738 0.154 0.000 0.902 281 Q HN 0.779 nan 8.270 nan 0.000 0.425 282 R N -0.215 120.237 120.500 -0.079 0.000 2.200 282 R HA -0.160 4.180 4.340 0.000 0.000 0.234 282 R C 0.436 176.692 176.300 -0.073 0.000 1.127 282 R CA 1.116 57.075 56.100 -0.235 0.000 0.989 282 R CB 0.195 30.124 30.300 -0.618 0.000 0.869 282 R HN 0.247 nan 8.270 nan 0.000 0.459 283 Y N -1.194 119.244 120.300 0.229 0.000 2.696 283 Y HA 0.304 4.854 4.550 0.000 0.000 0.260 283 Y C -0.665 175.430 175.900 0.325 0.000 1.165 283 Y CA -0.815 57.459 58.100 0.290 0.000 1.189 283 Y CB 0.965 39.507 38.460 0.137 0.000 1.180 283 Y HN -0.262 nan 8.280 nan 0.000 0.538 284 V N 1.804 121.925 119.914 0.344 0.000 2.483 284 V HA 0.658 4.778 4.120 0.000 0.000 0.297 284 V C -0.182 175.991 176.094 0.132 0.000 1.027 284 V CA -1.047 61.331 62.300 0.131 0.000 0.855 284 V CB 1.630 33.378 31.823 -0.125 0.000 0.995 284 V HN 0.001 nan 8.190 nan 0.000 0.424 285 V N 1.968 121.848 119.914 -0.055 0.000 3.158 285 V HA 1.021 5.141 4.120 0.000 0.000 0.311 285 V C 0.331 176.252 176.094 -0.290 0.000 1.181 285 V CA -0.997 61.262 62.300 -0.069 0.000 1.054 285 V CB 1.791 33.506 31.823 -0.181 0.000 1.085 285 V HN 1.079 nan 8.190 nan 0.000 0.446 286 A N 0.084 122.832 122.820 -0.120 0.000 2.520 286 A HA 0.347 4.667 4.320 0.000 0.000 0.235 286 A C 0.455 177.860 177.584 -0.299 0.000 1.065 286 A CA 0.526 52.459 52.037 -0.173 0.000 0.764 286 A CB -0.082 18.905 19.000 -0.021 0.000 1.002 286 A HN 1.807 nan 8.150 nan 0.000 0.502 287 C N 4.037 123.180 119.300 -0.263 0.000 2.252 287 C HA 0.403 4.863 4.460 0.000 0.000 0.342 287 C C 0.576 175.450 174.990 -0.193 0.000 1.110 287 C CA -0.808 58.056 59.018 -0.256 0.000 1.581 287 C CB -1.313 26.316 27.740 -0.185 0.000 2.087 287 C HN 0.610 nan 8.230 nan 0.000 0.500 288 K N 3.661 123.888 120.400 -0.288 0.000 2.811 288 K HA 0.262 4.582 4.320 0.000 0.000 0.217 288 K C -0.147 176.512 176.600 0.098 0.000 1.115 288 K CA 0.151 56.376 56.287 -0.103 0.000 1.179 288 K CB 0.133 32.577 32.500 -0.094 0.000 0.994 288 K HN 0.735 nan 8.250 nan 0.000 0.464 289 E N 1.361 121.598 120.200 0.063 0.000 2.246 289 E HA 0.360 4.710 4.350 0.000 0.000 0.266 289 E C -2.753 173.918 176.600 0.118 0.000 0.880 289 E CA -2.439 54.086 56.400 0.208 0.000 0.762 289 E CB 1.551 31.410 29.700 0.264 0.000 1.180 289 E HN -0.117 nan 8.360 nan 0.000 0.416 290 P HA 0.157 nan 4.420 nan 0.000 0.272 290 P C -0.505 176.842 177.300 0.078 0.000 1.223 290 P CA -0.414 62.732 63.100 0.077 0.000 0.784 290 P CB 0.619 32.358 31.700 0.065 0.000 0.923 291 K N 0.000 120.436 120.400 0.060 0.000 2.780 291 K HA 0.000 4.320 4.320 0.000 0.000 0.191 291 K CA 0.000 56.321 56.287 0.056 0.000 0.838 291 K CB 0.000 32.524 32.500 0.040 0.000 1.064 291 K HN 0.000 nan 8.250 nan 0.000 0.543