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 3gls_1_A DATA FIRST_RESID 122 DATA SEQUENCE KLSLQDVAEL IRARACQRVV VMVGAGISTP SGIPDFRSPG SGLYSNLQQY DATA SEQUENCE DLPYPEAIFE LPFFFHNPKP FFTLAKELYP GNYKPNVTHY FLRLLHDKGL DATA SEQUENCE LLRLYTQNID GLERVSGIPA SKLVEAHGTF ASATCTVCQR PFPGEDIRAD DATA SEQUENCE VMADRVPRCP VCTGVVKPDI VFFGEPLPQR FLLHVVDFPM ADLLLILGTS DATA SEQUENCE LEVEPFASLT EAVRSSVPRL LINRDLVGPL AWHPRSRDVA QLGDVVHGVE DATA SEQUENCE SLVELLGWTE EMRDLVQRET GKL 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 122 K HA 0.000 nan 4.320 nan 0.000 0.191 122 K C 0.000 176.595 176.600 -0.008 0.000 0.988 122 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 122 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 123 L N 1.351 122.570 121.223 -0.008 0.000 2.334 123 L HA 0.644 5.073 4.340 0.148 0.000 0.272 123 L C 0.697 177.560 176.870 -0.011 0.000 1.020 123 L CA -0.896 53.938 54.840 -0.010 0.000 0.812 123 L CB 1.907 43.961 42.059 -0.009 0.000 1.264 123 L HN 0.758 nan 8.230 nan 0.000 0.439 124 S N 0.412 116.103 115.700 -0.015 0.000 2.713 124 S HA 0.331 4.890 4.470 0.148 0.000 0.283 124 S C 0.704 175.290 174.600 -0.023 0.000 1.161 124 S CA -0.778 57.411 58.200 -0.018 0.000 0.999 124 S CB 1.512 64.701 63.200 -0.020 0.000 1.039 124 S HN 0.551 nan 8.310 nan 0.000 0.548 125 L N 1.166 122.373 121.223 -0.027 0.000 2.021 125 L HA -0.210 4.219 4.340 0.148 0.000 0.215 125 L C 2.806 179.647 176.870 -0.047 0.000 1.074 125 L CA 2.538 57.355 54.840 -0.038 0.000 0.760 125 L CB -1.166 40.867 42.059 -0.044 0.000 0.889 125 L HN 1.014 nan 8.230 nan 0.000 0.433 126 Q N -1.235 118.539 119.800 -0.044 0.000 2.124 126 Q HA -0.229 4.200 4.340 0.148 0.000 0.202 126 Q C 1.711 177.686 176.000 -0.043 0.000 0.977 126 Q CA 2.035 57.809 55.803 -0.048 0.000 0.850 126 Q CB -0.174 28.542 28.738 -0.038 0.000 0.901 126 Q HN 0.582 nan 8.270 nan 0.000 0.429 127 D N -0.220 120.161 120.400 -0.032 0.000 2.117 127 D HA -0.128 4.601 4.640 0.148 0.000 0.198 127 D C 2.004 178.287 176.300 -0.028 0.000 0.982 127 D CA 1.327 55.311 54.000 -0.026 0.000 0.828 127 D CB -0.115 40.674 40.800 -0.018 0.000 0.967 127 D HN 0.193 nan 8.370 nan 0.000 0.464 128 V N 1.795 121.691 119.914 -0.031 0.000 2.295 128 V HA -0.241 3.968 4.120 0.148 0.000 0.246 128 V C 2.643 178.708 176.094 -0.048 0.000 1.049 128 V CA 1.754 64.036 62.300 -0.029 0.000 1.024 128 V CB -0.919 30.890 31.823 -0.024 0.000 0.648 128 V HN 0.170 nan 8.190 nan 0.000 0.447 129 A N -0.162 122.614 122.820 -0.074 0.000 1.927 129 A HA -0.273 4.136 4.320 0.148 0.000 0.220 129 A C 2.176 179.704 177.584 -0.094 0.000 1.185 129 A CA 2.049 54.014 52.037 -0.120 0.000 0.639 129 A CB -0.446 18.470 19.000 -0.140 0.000 0.820 129 A HN 0.590 nan 8.150 nan 0.000 0.451 130 E N -0.116 120.049 120.200 -0.058 0.000 2.107 130 E HA -0.098 4.341 4.350 0.148 0.000 0.191 130 E C 2.084 178.671 176.600 -0.021 0.000 0.982 130 E CA 0.771 57.149 56.400 -0.037 0.000 0.809 130 E CB -0.447 29.237 29.700 -0.026 0.000 0.756 130 E HN 0.702 nan 8.360 nan 0.000 0.459 131 L N 0.548 121.759 121.223 -0.018 0.000 2.012 131 L HA -0.202 4.227 4.340 0.148 0.000 0.210 131 L C 2.554 179.427 176.870 0.005 0.000 1.073 131 L CA 1.047 55.885 54.840 -0.004 0.000 0.748 131 L CB -0.451 41.606 42.059 -0.003 0.000 0.891 131 L HN 0.086 nan 8.230 nan 0.000 0.431 132 I N -0.643 119.924 120.570 -0.005 0.000 2.142 132 I HA -0.299 3.960 4.170 0.148 0.000 0.240 132 I C 2.773 178.920 176.117 0.051 0.000 1.078 132 I CA 1.307 62.620 61.300 0.022 0.000 1.343 132 I CB -0.295 37.693 38.000 -0.019 0.000 1.046 132 I HN 0.130 nan 8.210 nan 0.000 0.405 133 R N 0.574 121.081 120.500 0.012 0.000 2.103 133 R HA -0.160 4.268 4.340 0.148 0.000 0.242 133 R C 2.122 178.452 176.300 0.051 0.000 1.142 133 R CA 1.605 57.731 56.100 0.044 0.000 0.960 133 R CB -0.458 29.842 30.300 0.001 0.000 0.858 133 R HN 0.388 nan 8.270 nan 0.000 0.439 134 A N 0.125 122.963 122.820 0.030 0.000 2.235 134 A HA 0.022 4.431 4.320 0.148 0.000 0.208 134 A C 0.548 178.152 177.584 0.033 0.000 1.172 134 A CA 0.083 52.136 52.037 0.027 0.000 0.786 134 A CB 0.073 19.082 19.000 0.015 0.000 0.804 134 A HN 0.245 nan 8.150 nan 0.000 0.479 135 R N -3.338 117.190 120.500 0.046 0.000 3.936 135 R HA -0.229 4.200 4.340 0.148 0.000 0.366 135 R C 0.897 177.216 176.300 0.032 0.000 1.158 135 R CA 0.922 57.050 56.100 0.047 0.000 0.969 135 R CB -2.288 28.036 30.300 0.040 0.000 1.504 135 R HN 0.846 nan 8.270 nan 0.000 0.538 136 A N -0.936 121.900 122.820 0.026 0.000 2.251 136 A HA 0.160 4.569 4.320 0.148 0.000 0.209 136 A C 0.601 178.196 177.584 0.018 0.000 1.187 136 A CA 0.708 52.755 52.037 0.018 0.000 0.823 136 A CB 0.224 19.231 19.000 0.012 0.000 0.846 136 A HN 0.339 nan 8.150 nan 0.000 0.486 137 C N 0.249 119.565 119.300 0.027 0.000 2.653 137 C HA 0.431 4.980 4.460 0.148 0.000 0.291 137 C C 0.857 175.869 174.990 0.036 0.000 1.064 137 C CA -0.579 58.455 59.018 0.027 0.000 1.469 137 C CB -0.293 27.465 27.740 0.030 0.000 1.861 137 C HN 0.650 nan 8.230 nan 0.000 0.434 138 Q N 0.249 120.063 119.800 0.023 0.000 2.281 138 Q HA 0.172 4.601 4.340 0.148 0.000 0.215 138 Q C 0.350 176.356 176.000 0.011 0.000 0.867 138 Q CA 0.276 56.091 55.803 0.021 0.000 0.940 138 Q CB 0.865 29.612 28.738 0.014 0.000 1.111 138 Q HN 0.589 nan 8.270 nan 0.000 0.513 139 R N 1.128 121.630 120.500 0.004 0.000 2.651 139 R HA 0.293 4.722 4.340 0.148 0.000 0.282 139 R C -1.184 175.103 176.300 -0.023 0.000 1.565 139 R CA -0.162 55.933 56.100 -0.009 0.000 1.661 139 R CB 1.379 31.670 30.300 -0.014 0.000 1.189 139 R HN -0.107 nan 8.270 nan 0.000 0.621 140 V N 1.752 121.660 119.914 -0.010 0.000 2.583 140 V HA 0.307 4.516 4.120 0.148 0.000 0.287 140 V C 0.304 176.373 176.094 -0.041 0.000 1.051 140 V CA -0.631 61.659 62.300 -0.017 0.000 1.010 140 V CB 1.690 33.524 31.823 0.018 0.000 0.988 140 V HN 0.160 nan 8.190 nan 0.000 0.478 141 V N 5.120 124.982 119.914 -0.088 0.000 2.487 141 V HA 0.494 4.702 4.120 0.148 0.000 0.298 141 V C -0.257 175.803 176.094 -0.057 0.000 1.028 141 V CA -0.451 61.767 62.300 -0.136 0.000 0.860 141 V CB 2.021 33.583 31.823 -0.434 0.000 0.991 141 V HN 0.642 nan 8.190 nan 0.000 0.427 142 V N 6.191 126.135 119.914 0.050 0.000 2.555 142 V HA 0.578 4.787 4.120 0.148 0.000 0.302 142 V C -0.225 175.986 176.094 0.195 0.000 1.038 142 V CA -0.523 61.841 62.300 0.108 0.000 0.887 142 V CB 1.969 33.861 31.823 0.115 0.000 0.991 142 V HN 0.847 nan 8.190 nan 0.000 0.434 143 M N 5.309 125.028 119.600 0.198 0.000 2.253 143 M HA 0.735 5.304 4.480 0.148 0.000 0.314 143 M C -0.941 175.553 176.300 0.324 0.000 1.019 143 M CA -0.727 54.762 55.300 0.315 0.000 0.932 143 M CB 2.069 34.751 32.600 0.137 0.000 1.606 143 M HN 0.580 nan 8.290 nan 0.000 0.430 144 V N -0.185 119.953 119.914 0.373 0.000 3.007 144 V HA 1.104 5.313 4.120 0.148 0.000 0.311 144 V C -0.407 175.786 176.094 0.165 0.000 1.120 144 V CA -0.436 61.998 62.300 0.223 0.000 0.980 144 V CB 1.466 33.372 31.823 0.138 0.000 1.033 144 V HN 0.922 nan 8.190 nan 0.000 0.429 145 G N 0.433 109.285 108.800 0.086 0.000 3.247 145 G HA2 0.659 4.708 3.960 0.148 0.000 0.226 145 G HA3 0.659 4.708 3.960 0.148 0.000 0.226 145 G C 0.767 175.658 174.900 -0.016 0.000 1.220 145 G CA -0.071 45.029 45.100 -0.001 0.000 0.875 145 G HN 1.415 nan 8.290 nan 0.000 0.606 146 A N -0.693 122.105 122.820 -0.037 0.000 2.067 146 A HA 0.192 4.601 4.320 0.148 0.000 0.219 146 A C 2.409 179.985 177.584 -0.013 0.000 1.158 146 A CA 2.175 54.194 52.037 -0.030 0.000 0.661 146 A CB -0.898 18.079 19.000 -0.038 0.000 0.801 146 A HN 1.183 nan 8.150 nan 0.000 0.452 147 G N 0.788 109.585 108.800 -0.005 0.000 2.470 147 G HA2 -0.141 3.908 3.960 0.148 0.000 0.220 147 G HA3 -0.141 3.908 3.960 0.148 0.000 0.220 147 G C 1.383 176.276 174.900 -0.013 0.000 1.121 147 G CA 1.117 46.216 45.100 -0.002 0.000 0.766 147 G HN 0.887 nan 8.290 nan 0.000 0.553 148 I N -3.096 117.458 120.570 -0.028 0.000 3.419 148 I HA 0.275 4.534 4.170 0.148 0.000 0.286 148 I C 1.858 177.942 176.117 -0.054 0.000 1.268 148 I CA 0.763 62.010 61.300 -0.088 0.000 1.414 148 I CB 0.465 38.356 38.000 -0.180 0.000 1.074 148 I HN -0.060 nan 8.210 nan 0.000 0.457 149 S N 0.349 116.062 115.700 0.022 0.000 2.512 149 S HA 0.071 4.630 4.470 0.148 0.000 0.216 149 S C 1.686 176.297 174.600 0.018 0.000 1.006 149 S CA 0.548 58.801 58.200 0.089 0.000 0.915 149 S CB 0.134 63.377 63.200 0.072 0.000 0.824 149 S HN 0.487 nan 8.310 nan 0.000 0.497 150 T N 3.422 117.977 114.554 0.002 0.000 2.635 150 T HA -0.088 4.351 4.350 0.148 0.000 0.267 150 T C -0.712 173.995 174.700 0.013 0.000 1.040 150 T CA 1.521 63.618 62.100 -0.005 0.000 1.156 150 T CB -1.569 67.299 68.868 -0.001 0.000 0.863 150 T HN 0.307 nan 8.240 nan 0.000 0.430 151 P HA -0.091 nan 4.420 nan 0.000 0.217 151 P C 1.538 178.876 177.300 0.063 0.000 1.162 151 P CA 1.284 64.409 63.100 0.042 0.000 0.901 151 P CB -0.229 31.497 31.700 0.043 0.000 0.793 152 S N -1.898 113.850 115.700 0.080 0.000 2.584 152 S HA 0.125 4.684 4.470 0.148 0.000 0.240 152 S C 1.537 176.185 174.600 0.080 0.000 0.975 152 S CA 1.086 59.343 58.200 0.096 0.000 0.949 152 S CB -1.158 62.094 63.200 0.087 0.000 0.761 152 S HN 0.449 nan 8.310 nan 0.000 0.536 153 G N 0.842 109.659 108.800 0.027 0.000 2.141 153 G HA2 -0.245 3.804 3.960 0.148 0.000 0.242 153 G HA3 -0.245 3.804 3.960 0.148 0.000 0.242 153 G C 0.012 174.834 174.900 -0.129 0.000 0.982 153 G CA -0.336 44.787 45.100 0.039 0.000 0.662 153 G HN 0.426 nan 8.290 nan 0.000 0.527 154 I N 2.515 122.892 120.570 -0.322 0.000 2.662 154 I HA 0.277 4.536 4.170 0.148 0.000 0.285 154 I C -1.303 174.705 176.117 -0.180 0.000 1.161 154 I CA -1.528 59.478 61.300 -0.489 0.000 1.415 154 I CB 0.541 38.325 38.000 -0.361 0.000 1.385 154 I HN -0.038 nan 8.210 nan 0.000 0.552 155 P HA 0.113 nan 4.420 nan 0.000 0.275 155 P C -0.988 176.355 177.300 0.073 0.000 1.228 155 P CA -0.378 62.742 63.100 0.033 0.000 0.786 155 P CB 0.480 32.244 31.700 0.106 0.000 0.927 156 D N 1.289 121.731 120.400 0.070 0.000 2.347 156 D HA 0.099 4.828 4.640 0.148 0.000 0.235 156 D C 0.853 177.229 176.300 0.127 0.000 1.149 156 D CA -0.469 53.581 54.000 0.083 0.000 0.850 156 D CB 0.024 40.814 40.800 -0.017 0.000 1.061 156 D HN 0.309 nan 8.370 nan 0.000 0.487 157 F N 2.951 122.974 119.950 0.122 0.000 2.307 157 F HA -0.033 4.581 4.527 0.146 0.000 0.301 157 F C 1.582 177.536 175.800 0.256 0.000 1.076 157 F CA 0.694 58.800 58.000 0.177 0.000 1.383 157 F CB -0.077 39.023 39.000 0.167 0.000 1.055 157 F HN 0.221 nan 8.300 nan 0.000 0.526 158 R N 0.288 120.340 120.500 -0.747 0.000 2.254 158 R HA 0.193 4.622 4.340 0.148 0.000 0.195 158 R C 0.221 176.439 176.300 -0.136 0.000 0.957 158 R CA 0.277 56.069 56.100 -0.514 0.000 1.024 158 R CB 0.068 29.950 30.300 -0.697 0.000 0.952 158 R HN 0.163 nan 8.270 nan 0.000 0.484 159 S N 1.998 117.608 115.700 -0.151 0.000 2.475 159 S HA 0.287 4.846 4.470 0.148 0.000 0.281 159 S C -2.351 171.929 174.600 -0.533 0.000 1.198 159 S CA -1.285 56.765 58.200 -0.250 0.000 1.063 159 S CB 1.643 64.749 63.200 -0.157 0.000 0.972 159 S HN -0.050 nan 8.310 nan 0.000 0.486 160 P HA 0.322 nan 4.420 nan 0.000 0.272 160 P C 0.952 177.970 177.300 -0.470 0.000 1.230 160 P CA 0.376 62.724 63.100 -1.254 0.000 0.788 160 P CB 0.425 31.641 31.700 -0.807 0.000 0.949 161 G N -0.629 108.018 108.800 -0.255 0.000 2.194 161 G HA2 -0.206 3.843 3.960 0.148 0.000 0.236 161 G HA3 -0.206 3.843 3.960 0.148 0.000 0.236 161 G C 0.437 175.332 174.900 -0.009 0.000 0.987 161 G CA 0.311 45.359 45.100 -0.086 0.000 0.635 161 G HN 0.798 nan 8.290 nan 0.000 0.520 162 S N -0.774 114.945 115.700 0.032 0.000 2.758 162 S HA 0.682 5.241 4.470 0.148 0.000 0.292 162 S C 1.777 176.454 174.600 0.128 0.000 1.131 162 S CA 0.676 58.928 58.200 0.085 0.000 0.997 162 S CB 1.304 64.565 63.200 0.102 0.000 1.111 162 S HN 1.214 nan 8.310 nan 0.000 0.552 163 G N 0.514 109.384 108.800 0.117 0.000 2.408 163 G HA2 -0.023 4.026 3.960 0.148 0.000 0.215 163 G HA3 -0.023 4.026 3.960 0.148 0.000 0.215 163 G C 1.203 176.179 174.900 0.127 0.000 1.156 163 G CA 0.670 45.835 45.100 0.108 0.000 0.793 163 G HN 0.544 nan 8.290 nan 0.000 0.535 164 L N -0.624 120.693 121.223 0.156 0.000 2.095 164 L HA 0.191 4.620 4.340 0.148 0.000 0.204 164 L C 2.440 179.427 176.870 0.195 0.000 1.080 164 L CA 1.319 56.259 54.840 0.167 0.000 0.759 164 L CB -0.811 41.361 42.059 0.188 0.000 0.914 164 L HN 0.302 nan 8.230 nan 0.000 0.439 165 Y N -0.018 120.341 120.300 0.098 0.000 2.151 165 Y HA -0.308 4.330 4.550 0.148 0.000 0.284 165 Y C 2.579 178.522 175.900 0.072 0.000 1.166 165 Y CA 2.140 60.290 58.100 0.083 0.000 1.163 165 Y CB -0.334 38.152 38.460 0.045 0.000 0.974 165 Y HN 0.279 nan 8.280 nan 0.000 0.511 166 S N 0.424 116.247 115.700 0.206 0.000 2.368 166 S HA -0.194 4.365 4.470 0.148 0.000 0.225 166 S C 1.683 176.295 174.600 0.021 0.000 1.030 166 S CA 1.253 59.514 58.200 0.102 0.000 0.999 166 S CB -0.439 62.828 63.200 0.111 0.000 0.844 166 S HN 0.528 nan 8.310 nan 0.000 0.459 167 N N 1.837 120.566 118.700 0.048 0.000 2.043 167 N HA -0.008 4.821 4.740 0.148 0.000 0.193 167 N C 1.586 177.129 175.510 0.055 0.000 1.037 167 N CA 1.056 54.130 53.050 0.040 0.000 0.851 167 N CB -0.639 37.895 38.487 0.079 0.000 1.027 167 N HN 0.343 nan 8.380 nan 0.000 0.422 168 L N 0.824 122.094 121.223 0.078 0.000 2.275 168 L HA -0.074 4.355 4.340 0.148 0.000 0.215 168 L C 2.040 178.957 176.870 0.079 0.000 1.119 168 L CA 0.685 55.624 54.840 0.165 0.000 0.790 168 L CB -0.330 41.768 42.059 0.065 0.000 0.919 168 L HN 0.205 nan 8.230 nan 0.000 0.443 169 Q N 0.289 120.039 119.800 -0.084 0.000 2.439 169 Q HA -0.227 4.202 4.340 0.148 0.000 0.211 169 Q C 1.893 177.852 176.000 -0.067 0.000 0.978 169 Q CA 1.121 56.854 55.803 -0.117 0.000 0.897 169 Q CB 0.060 28.703 28.738 -0.158 0.000 0.956 169 Q HN 0.682 nan 8.270 nan 0.000 0.483 170 Q N -1.615 118.118 119.800 -0.113 0.000 2.392 170 Q HA 0.017 4.446 4.340 0.148 0.000 0.203 170 Q C -0.315 175.538 176.000 -0.244 0.000 0.917 170 Q CA 0.122 55.805 55.803 -0.200 0.000 0.939 170 Q CB 0.225 28.787 28.738 -0.294 0.000 1.063 170 Q HN 0.172 nan 8.270 nan 0.000 0.516 171 Y N 0.966 121.250 120.300 -0.027 0.000 2.432 171 Y HA 0.222 4.861 4.550 0.149 0.000 0.322 171 Y C 0.174 176.074 175.900 -0.000 0.000 1.246 171 Y CA -1.485 56.611 58.100 -0.008 0.000 1.268 171 Y CB 0.835 39.289 38.460 -0.010 0.000 1.276 171 Y HN -0.026 nan 8.280 nan 0.000 0.499 172 D N 2.449 122.993 120.400 0.240 0.000 2.470 172 D HA 0.217 4.946 4.640 0.148 0.000 0.226 172 D C -1.356 175.032 176.300 0.147 0.000 1.196 172 D CA 0.314 54.414 54.000 0.166 0.000 0.979 172 D CB -0.572 40.340 40.800 0.186 0.000 1.059 172 D HN 0.407 nan 8.370 nan 0.000 0.515 173 L N 4.950 126.191 121.223 0.030 0.000 2.385 173 L HA 0.351 4.780 4.340 0.148 0.000 0.273 173 L C -1.141 175.604 176.870 -0.208 0.000 0.990 173 L CA -1.587 53.152 54.840 -0.168 0.000 0.821 173 L CB 2.505 44.421 42.059 -0.238 0.000 1.279 173 L HN 0.108 nan 8.230 nan 0.000 0.412 174 P HA -0.063 nan 4.420 nan 0.000 0.221 174 P C -0.822 176.417 177.300 -0.102 0.000 1.150 174 P CA 1.201 64.187 63.100 -0.191 0.000 0.800 174 P CB 0.128 31.733 31.700 -0.159 0.000 0.787 175 Y N -6.039 114.201 120.300 -0.101 0.000 2.702 175 Y HA 0.462 5.101 4.550 0.148 0.000 0.336 175 Y C -2.341 173.524 175.900 -0.059 0.000 1.203 175 Y CA -2.353 55.712 58.100 -0.058 0.000 1.072 175 Y CB -0.588 37.852 38.460 -0.034 0.000 1.327 175 Y HN -0.437 nan 8.280 nan 0.000 0.456 176 P HA -0.125 nan 4.420 nan 0.000 0.218 176 P C 0.491 178.042 177.300 0.418 0.000 1.148 176 P CA 1.890 65.116 63.100 0.210 0.000 0.822 176 P CB 0.332 32.149 31.700 0.194 0.000 0.784 177 E N 0.130 120.676 120.200 0.576 0.000 2.333 177 E HA -0.070 4.369 4.350 0.148 0.000 0.198 177 E C 2.107 179.003 176.600 0.494 0.000 1.007 177 E CA 1.054 57.886 56.400 0.720 0.000 0.845 177 E CB -1.062 29.000 29.700 0.603 0.000 0.766 177 E HN 0.225 nan 8.360 nan 0.000 0.507 178 A N 1.206 124.028 122.820 0.002 0.000 2.076 178 A HA -0.156 4.253 4.320 0.148 0.000 0.220 178 A C 2.110 179.530 177.584 -0.274 0.000 1.160 178 A CA 1.161 52.931 52.037 -0.445 0.000 0.653 178 A CB -0.988 17.092 19.000 -1.534 0.000 0.801 178 A HN 0.500 nan 8.150 nan 0.000 0.455 179 I N -5.413 115.019 120.570 -0.229 0.000 3.083 179 I HA 0.000 4.259 4.170 0.148 0.000 0.273 179 I C 1.022 176.693 176.117 -0.743 0.000 1.297 179 I CA 1.110 62.189 61.300 -0.369 0.000 1.452 179 I CB -0.292 37.456 38.000 -0.422 0.000 1.078 179 I HN 0.120 nan 8.210 nan 0.000 0.484 180 F N 1.741 121.442 119.950 -0.414 0.000 2.639 180 F HA 0.390 5.008 4.527 0.152 0.000 0.302 180 F C 0.560 176.002 175.800 -0.597 0.000 1.097 180 F CA -0.404 57.004 58.000 -0.987 0.000 1.294 180 F CB 0.148 38.755 39.000 -0.654 0.000 1.027 180 F HN 0.063 nan 8.300 nan 0.000 0.550 181 E N 0.780 120.994 120.200 0.024 0.000 2.151 181 E HA 0.253 4.692 4.350 0.148 0.000 0.275 181 E C 0.817 177.685 176.600 0.447 0.000 0.936 181 E CA -0.328 56.302 56.400 0.382 0.000 0.777 181 E CB 1.777 31.752 29.700 0.457 0.000 1.108 181 E HN 0.187 nan 8.360 nan 0.000 0.401 182 L N 4.423 125.938 121.223 0.486 0.000 1.978 182 L HA -0.215 4.214 4.340 0.148 0.000 0.218 182 L C -0.772 176.273 176.870 0.291 0.000 1.075 182 L CA 1.805 56.814 54.840 0.281 0.000 0.767 182 L CB -1.430 40.775 42.059 0.244 0.000 0.890 182 L HN 0.456 nan 8.230 nan 0.000 0.434 183 P HA -0.217 nan 4.420 nan 0.000 0.216 183 P C 1.589 178.971 177.300 0.137 0.000 1.157 183 P CA 1.672 64.899 63.100 0.211 0.000 0.880 183 P CB -0.096 31.659 31.700 0.091 0.000 0.791 184 F N -2.311 117.746 119.950 0.178 0.000 2.126 184 F HA -0.162 4.454 4.527 0.148 0.000 0.299 184 F C 2.257 178.147 175.800 0.150 0.000 1.096 184 F CA 1.248 59.346 58.000 0.164 0.000 1.255 184 F CB -1.106 37.943 39.000 0.082 0.000 0.997 184 F HN -0.153 nan 8.300 nan 0.000 0.479 185 F N -0.171 119.848 119.950 0.115 0.000 2.095 185 F HA -0.248 4.369 4.527 0.150 0.000 0.298 185 F C 1.899 177.637 175.800 -0.104 0.000 1.104 185 F CA 1.583 59.526 58.000 -0.095 0.000 1.232 185 F CB -0.716 38.087 39.000 -0.328 0.000 0.987 185 F HN -0.127 nan 8.300 nan 0.000 0.475 186 F N -0.883 119.138 119.950 0.119 0.000 2.558 186 F HA -0.001 4.616 4.527 0.148 0.000 0.298 186 F C 2.412 178.208 175.800 -0.007 0.000 1.119 186 F CA 1.150 59.149 58.000 -0.002 0.000 1.451 186 F CB -1.264 37.789 39.000 0.089 0.000 1.091 186 F HN 0.155 nan 8.300 nan 0.000 0.563 187 H N 0.063 119.188 119.070 0.092 0.000 2.307 187 H HA 0.005 4.650 4.556 0.148 0.000 0.303 187 H C 0.286 175.613 175.328 -0.001 0.000 1.073 187 H CA 1.648 57.702 56.048 0.009 0.000 1.338 187 H CB 0.126 29.837 29.762 -0.085 0.000 1.389 187 H HN 0.105 nan 8.280 nan 0.000 0.503 188 N N -0.765 117.773 118.700 -0.270 0.000 2.542 188 N HA 0.150 4.979 4.740 0.148 0.000 0.288 188 N C -2.629 172.749 175.510 -0.220 0.000 1.115 188 N CA -1.718 51.150 53.050 -0.303 0.000 0.924 188 N CB 1.914 40.176 38.487 -0.375 0.000 1.526 188 N HN 0.024 nan 8.380 nan 0.000 0.515 189 P HA 0.117 nan 4.420 nan 0.000 0.255 189 P C 0.441 177.784 177.300 0.072 0.000 1.248 189 P CA 0.464 63.363 63.100 -0.335 0.000 0.807 189 P CB 0.644 32.026 31.700 -0.531 0.000 1.150 190 K N 0.108 120.484 120.400 -0.041 0.000 2.167 190 K HA 0.019 4.428 4.320 0.148 0.000 0.203 190 K C -0.671 175.803 176.600 -0.209 0.000 1.052 190 K CA 1.099 57.389 56.287 0.004 0.000 0.956 190 K CB -1.400 31.120 32.500 0.034 0.000 0.735 190 K HN 0.170 nan 8.250 nan 0.000 0.451 191 P HA -0.217 nan 4.420 nan 0.000 0.214 191 P C 1.167 178.342 177.300 -0.208 0.000 1.163 191 P CA 1.164 63.843 63.100 -0.702 0.000 0.889 191 P CB -0.025 31.306 31.700 -0.615 0.000 0.790 192 F N -0.790 119.031 119.950 -0.215 0.000 2.126 192 F HA -0.164 4.451 4.527 0.147 0.000 0.299 192 F C 1.882 177.575 175.800 -0.177 0.000 1.096 192 F CA 1.424 59.278 58.000 -0.243 0.000 1.255 192 F CB -0.933 37.986 39.000 -0.135 0.000 0.997 192 F HN -0.236 nan 8.300 nan 0.000 0.479 193 F N 0.457 120.366 119.950 -0.069 0.000 2.604 193 F HA -0.072 4.545 4.527 0.150 0.000 0.298 193 F C 2.366 178.057 175.800 -0.181 0.000 1.131 193 F CA 1.337 59.249 58.000 -0.146 0.000 1.457 193 F CB -1.076 37.944 39.000 0.033 0.000 1.095 193 F HN -0.074 nan 8.300 nan 0.000 0.574 194 T N 0.303 114.859 114.554 0.003 0.000 2.770 194 T HA -0.154 4.285 4.350 0.148 0.000 0.263 194 T C 2.225 176.878 174.700 -0.077 0.000 1.039 194 T CA 1.082 63.189 62.100 0.012 0.000 1.142 194 T CB -0.510 68.419 68.868 0.101 0.000 0.868 194 T HN 0.289 nan 8.240 nan 0.000 0.435 195 L N 0.758 121.873 121.223 -0.179 0.000 2.131 195 L HA -0.046 4.383 4.340 0.148 0.000 0.210 195 L C 2.594 179.309 176.870 -0.258 0.000 1.092 195 L CA 1.415 56.140 54.840 -0.192 0.000 0.759 195 L CB -0.512 41.379 42.059 -0.281 0.000 0.903 195 L HN 0.256 nan 8.230 nan 0.000 0.435 196 A N 0.207 122.771 122.820 -0.426 0.000 1.845 196 A HA -0.277 4.132 4.320 0.148 0.000 0.215 196 A C 2.377 179.757 177.584 -0.339 0.000 1.195 196 A CA 1.977 53.708 52.037 -0.511 0.000 0.616 196 A CB -0.734 18.031 19.000 -0.392 0.000 0.832 196 A HN 0.477 nan 8.150 nan 0.000 0.443 197 K N -0.610 119.664 120.400 -0.210 0.000 2.077 197 K HA -0.307 4.102 4.320 0.148 0.000 0.213 197 K C 2.015 178.557 176.600 -0.096 0.000 1.051 197 K CA 2.215 58.399 56.287 -0.171 0.000 0.929 197 K CB -0.172 32.267 32.500 -0.101 0.000 0.715 197 K HN 0.404 nan 8.250 nan 0.000 0.451 198 E N 0.549 120.710 120.200 -0.065 0.000 2.110 198 E HA -0.105 4.334 4.350 0.148 0.000 0.193 198 E C 1.669 178.320 176.600 0.085 0.000 0.988 198 E CA 1.269 57.683 56.400 0.024 0.000 0.804 198 E CB 0.033 29.772 29.700 0.065 0.000 0.745 198 E HN 0.437 nan 8.360 nan 0.000 0.458 199 L N -0.514 120.693 121.223 -0.026 0.000 2.585 199 L HA 0.159 4.588 4.340 0.148 0.000 0.226 199 L C 0.159 176.976 176.870 -0.088 0.000 1.113 199 L CA -0.430 54.416 54.840 0.010 0.000 0.876 199 L CB -0.006 42.063 42.059 0.017 0.000 1.072 199 L HN 0.069 nan 8.230 nan 0.000 0.468 200 Y N 2.371 122.462 120.300 -0.348 0.000 2.702 200 Y HA 0.008 4.648 4.550 0.150 0.000 0.336 200 Y C -1.679 174.166 175.900 -0.091 0.000 1.235 200 Y CA -1.814 56.107 58.100 -0.298 0.000 1.492 200 Y CB 0.049 38.352 38.460 -0.261 0.000 1.308 200 Y HN -0.079 nan 8.280 nan 0.000 0.589 201 P HA 0.103 nan 4.420 nan 0.000 0.264 201 P C 0.474 177.797 177.300 0.037 0.000 1.183 201 P CA 1.724 64.807 63.100 -0.027 0.000 0.763 201 P CB 0.544 32.202 31.700 -0.070 0.000 0.807 202 G N 3.111 111.925 108.800 0.024 0.000 2.697 202 G HA2 -0.247 3.801 3.960 0.148 0.000 0.200 202 G HA3 -0.247 3.801 3.960 0.148 0.000 0.200 202 G C 1.273 176.147 174.900 -0.044 0.000 1.106 202 G CA 0.099 45.202 45.100 0.006 0.000 0.748 202 G HN 0.450 nan 8.290 nan 0.000 0.503 203 N N 0.082 118.734 118.700 -0.079 0.000 2.272 203 N HA 0.139 4.968 4.740 0.148 0.000 0.185 203 N C 0.101 175.305 175.510 -0.510 0.000 1.014 203 N CA 1.348 54.214 53.050 -0.307 0.000 0.870 203 N CB -0.101 38.174 38.487 -0.353 0.000 0.975 203 N HN 0.579 nan 8.380 nan 0.000 0.433 204 Y N -1.226 119.070 120.300 -0.006 0.000 2.581 204 Y HA 0.527 5.167 4.550 0.150 0.000 0.345 204 Y C -0.457 175.427 175.900 -0.026 0.000 1.036 204 Y CA -1.104 56.990 58.100 -0.010 0.000 1.042 204 Y CB 1.586 40.038 38.460 -0.013 0.000 1.289 204 Y HN -0.420 nan 8.280 nan 0.000 0.471 205 K N 2.522 123.024 120.400 0.169 0.000 2.270 205 K HA 0.551 4.959 4.320 0.148 0.000 0.255 205 K C -2.848 173.755 176.600 0.004 0.000 0.936 205 K CA -2.601 53.734 56.287 0.081 0.000 0.809 205 K CB 1.422 33.987 32.500 0.107 0.000 1.131 205 K HN 0.151 nan 8.250 nan 0.000 0.427 206 P HA 0.014 nan 4.420 nan 0.000 0.269 206 P C -0.823 176.479 177.300 0.003 0.000 1.217 206 P CA -0.206 62.644 63.100 -0.417 0.000 0.783 206 P CB 0.451 31.708 31.700 -0.738 0.000 0.898 207 N N -0.764 118.152 118.700 0.359 0.000 2.813 207 N HA 0.232 5.061 4.740 0.148 0.000 0.320 207 N C 0.763 176.441 175.510 0.279 0.000 1.315 207 N CA -0.931 52.297 53.050 0.296 0.000 0.871 207 N CB -0.226 38.393 38.487 0.221 0.000 1.241 207 N HN 0.079 nan 8.380 nan 0.000 0.602 208 V N -0.273 119.789 119.914 0.246 0.000 2.392 208 V HA -0.238 3.971 4.120 0.148 0.000 0.249 208 V C 1.595 177.818 176.094 0.215 0.000 1.059 208 V CA 2.623 65.079 62.300 0.260 0.000 1.051 208 V CB -1.269 30.642 31.823 0.147 0.000 0.658 208 V HN 0.842 nan 8.190 nan 0.000 0.455 209 T N -0.383 114.220 114.554 0.082 0.000 2.699 209 T HA -0.215 4.224 4.350 0.148 0.000 0.268 209 T C 1.672 176.380 174.700 0.013 0.000 1.036 209 T CA 2.043 64.150 62.100 0.012 0.000 1.147 209 T CB -0.458 68.317 68.868 -0.156 0.000 0.862 209 T HN 0.711 nan 8.240 nan 0.000 0.446 210 H N -0.548 118.541 119.070 0.031 0.000 2.333 210 H HA -0.006 4.640 4.556 0.150 0.000 0.302 210 H C 2.254 177.546 175.328 -0.060 0.000 1.075 210 H CA 1.386 57.380 56.048 -0.090 0.000 1.348 210 H CB -0.509 29.071 29.762 -0.304 0.000 1.393 210 H HN 0.411 nan 8.280 nan 0.000 0.509 211 Y N 0.244 120.696 120.300 0.252 0.000 2.274 211 Y HA -0.193 4.446 4.550 0.149 0.000 0.290 211 Y C 2.575 178.588 175.900 0.188 0.000 1.145 211 Y CA 0.712 58.918 58.100 0.178 0.000 1.203 211 Y CB -0.791 37.758 38.460 0.148 0.000 0.984 211 Y HN 0.081 nan 8.280 nan 0.000 0.533 212 F N 0.482 120.570 119.950 0.230 0.000 2.120 212 F HA -0.256 4.356 4.527 0.141 0.000 0.300 212 F C 1.770 177.682 175.800 0.187 0.000 1.095 212 F CA 1.570 59.692 58.000 0.204 0.000 1.249 212 F CB -0.669 38.430 39.000 0.166 0.000 0.995 212 F HN -0.034 nan 8.300 nan 0.000 0.480 213 L N -0.171 121.026 121.223 -0.044 0.000 2.141 213 L HA -0.143 4.286 4.340 0.148 0.000 0.209 213 L C 2.536 179.366 176.870 -0.068 0.000 1.094 213 L CA 1.154 55.906 54.840 -0.147 0.000 0.763 213 L CB -0.727 41.337 42.059 0.008 0.000 0.908 213 L HN 0.087 nan 8.230 nan 0.000 0.437 214 R N 0.848 121.370 120.500 0.037 0.000 2.081 214 R HA -0.181 4.248 4.340 0.148 0.000 0.235 214 R C 2.056 178.385 176.300 0.047 0.000 1.131 214 R CA 1.621 57.779 56.100 0.097 0.000 0.960 214 R CB -0.844 29.584 30.300 0.214 0.000 0.856 214 R HN 0.136 nan 8.270 nan 0.000 0.436 215 L N 0.092 121.299 121.223 -0.027 0.000 1.970 215 L HA -0.094 4.335 4.340 0.148 0.000 0.212 215 L C 1.976 178.706 176.870 -0.234 0.000 1.071 215 L CA 1.644 56.393 54.840 -0.152 0.000 0.751 215 L CB -1.114 40.853 42.059 -0.154 0.000 0.889 215 L HN 0.256 nan 8.230 nan 0.000 0.432 216 L N -0.598 120.469 121.223 -0.259 0.000 2.064 216 L HA -0.310 4.119 4.340 0.148 0.000 0.216 216 L C 2.642 179.470 176.870 -0.071 0.000 1.077 216 L CA 2.222 56.970 54.840 -0.153 0.000 0.766 216 L CB -1.294 40.659 42.059 -0.177 0.000 0.890 216 L HN 0.563 nan 8.230 nan 0.000 0.435 217 H N -0.854 118.146 119.070 -0.117 0.000 2.357 217 H HA -0.118 4.526 4.556 0.146 0.000 0.301 217 H C 1.768 177.049 175.328 -0.079 0.000 1.082 217 H CA 1.878 57.881 56.048 -0.076 0.000 1.342 217 H CB -0.052 29.678 29.762 -0.053 0.000 1.389 217 H HN 0.292 nan 8.280 nan 0.000 0.511 218 D N 0.117 120.373 120.400 -0.240 0.000 2.269 218 D HA -0.058 4.671 4.640 0.148 0.000 0.208 218 D C 1.148 177.286 176.300 -0.269 0.000 0.963 218 D CA 0.776 54.599 54.000 -0.294 0.000 0.864 218 D CB 0.005 40.708 40.800 -0.161 0.000 0.936 218 D HN 0.468 nan 8.370 nan 0.000 0.505 219 K N -0.146 120.106 120.400 -0.247 0.000 2.437 219 K HA 0.202 4.611 4.320 0.148 0.000 0.198 219 K C 0.873 177.391 176.600 -0.137 0.000 1.024 219 K CA 0.205 56.371 56.287 -0.201 0.000 1.148 219 K CB 0.675 33.035 32.500 -0.235 0.000 0.860 219 K HN 0.009 nan 8.250 nan 0.000 0.515 220 G N 1.788 110.483 108.800 -0.175 0.000 2.273 220 G HA2 -0.250 3.799 3.960 0.148 0.000 0.280 220 G HA3 -0.250 3.799 3.960 0.148 0.000 0.280 220 G C 0.445 175.314 174.900 -0.051 0.000 1.047 220 G CA 0.055 45.083 45.100 -0.121 0.000 0.869 220 G HN 0.352 nan 8.290 nan 0.000 0.502 221 L N -1.459 119.745 121.223 -0.031 0.000 2.731 221 L HA 0.382 4.811 4.340 0.148 0.000 0.240 221 L C 0.891 177.773 176.870 0.021 0.000 1.120 221 L CA -0.184 54.665 54.840 0.016 0.000 0.913 221 L CB 0.387 42.484 42.059 0.064 0.000 1.213 221 L HN 0.302 nan 8.230 nan 0.000 0.515 222 L N 0.541 121.779 121.223 0.025 0.000 2.262 222 L HA 0.208 4.637 4.340 0.148 0.000 0.288 222 L C 0.525 177.418 176.870 0.038 0.000 1.035 222 L CA 0.092 54.955 54.840 0.038 0.000 0.820 222 L CB 1.431 43.529 42.059 0.066 0.000 1.204 222 L HN -0.074 nan 8.230 nan 0.000 0.424 223 L N 4.125 125.355 121.223 0.012 0.000 2.131 223 L HA 0.324 4.753 4.340 0.148 0.000 0.206 223 L C 0.584 177.455 176.870 0.002 0.000 1.087 223 L CA 1.021 55.863 54.840 0.003 0.000 0.767 223 L CB -0.200 41.847 42.059 -0.020 0.000 0.917 223 L HN 0.848 nan 8.230 nan 0.000 0.441 224 R N -1.517 118.983 120.500 0.001 0.000 2.753 224 R HA 0.487 4.916 4.340 0.148 0.000 0.272 224 R C -2.337 173.973 176.300 0.017 0.000 1.034 224 R CA -0.484 55.605 56.100 -0.019 0.000 0.869 224 R CB 0.554 30.852 30.300 -0.004 0.000 1.264 224 R HN -0.079 nan 8.270 nan 0.000 0.481 225 L N 3.587 124.785 121.223 -0.041 0.000 2.442 225 L HA 0.499 4.928 4.340 0.148 0.000 0.261 225 L C -1.824 175.076 176.870 0.051 0.000 1.000 225 L CA -0.341 54.531 54.840 0.053 0.000 0.882 225 L CB 0.837 42.912 42.059 0.027 0.000 1.207 225 L HN 0.640 nan 8.230 nan 0.000 0.443 226 Y N 2.900 123.303 120.300 0.172 0.000 2.393 226 Y HA 0.519 5.183 4.550 0.189 0.000 0.338 226 Y C 1.037 177.172 175.900 0.392 0.000 1.029 226 Y CA 0.202 58.487 58.100 0.309 0.000 1.239 226 Y CB 1.348 40.031 38.460 0.372 0.000 1.170 226 Y HN 0.602 nan 8.280 nan 0.000 0.515 227 T N 2.536 117.325 114.554 0.392 0.000 2.908 227 T HA 0.253 4.692 4.350 0.148 0.000 0.290 227 T C 0.185 174.935 174.700 0.083 0.000 1.034 227 T CA -0.528 61.712 62.100 0.233 0.000 1.010 227 T CB 1.544 70.489 68.868 0.127 0.000 1.068 227 T HN 0.800 nan 8.240 nan 0.000 0.481 228 Q N 1.573 121.298 119.800 -0.125 0.000 2.217 228 Q HA 0.226 4.655 4.340 0.148 0.000 0.217 228 Q C -0.161 175.693 176.000 -0.244 0.000 0.844 228 Q CA -0.363 55.294 55.803 -0.243 0.000 0.957 228 Q CB 0.470 28.847 28.738 -0.601 0.000 1.127 228 Q HN 0.546 nan 8.270 nan 0.000 0.503 229 N N 1.078 119.704 118.700 -0.124 0.000 2.483 229 N HA 0.122 4.951 4.740 0.148 0.000 0.269 229 N C 0.713 176.186 175.510 -0.062 0.000 1.209 229 N CA 0.171 53.162 53.050 -0.099 0.000 0.969 229 N CB 0.804 39.279 38.487 -0.019 0.000 1.173 229 N HN 0.217 nan 8.380 nan 0.000 0.475 230 I N -2.576 117.968 120.570 -0.043 0.000 4.081 230 I HA 0.247 4.505 4.170 0.148 0.000 0.333 230 I C 0.170 176.359 176.117 0.120 0.000 1.413 230 I CA -0.258 61.036 61.300 -0.011 0.000 1.110 230 I CB 0.092 38.053 38.000 -0.064 0.000 1.082 230 I HN 0.214 nan 8.210 nan 0.000 0.402 231 D N 1.332 121.783 120.400 0.086 0.000 2.347 231 D HA 0.110 4.839 4.640 0.148 0.000 0.213 231 D C 1.773 178.110 176.300 0.062 0.000 0.985 231 D CA 1.010 55.067 54.000 0.095 0.000 0.879 231 D CB 0.022 40.829 40.800 0.012 0.000 0.919 231 D HN 0.452 nan 8.370 nan 0.000 0.526 232 G N 0.256 109.079 108.800 0.038 0.000 2.179 232 G HA2 -0.321 3.728 3.960 0.148 0.000 0.260 232 G HA3 -0.321 3.728 3.960 0.148 0.000 0.260 232 G C 0.969 175.839 174.900 -0.050 0.000 0.977 232 G CA 0.413 45.517 45.100 0.006 0.000 0.641 232 G HN 0.410 nan 8.290 nan 0.000 0.533 233 L N -0.156 121.004 121.223 -0.105 0.000 2.456 233 L HA 0.029 4.458 4.340 0.148 0.000 0.224 233 L C 2.591 179.304 176.870 -0.262 0.000 1.148 233 L CA 1.571 56.230 54.840 -0.300 0.000 0.825 233 L CB -0.262 41.404 42.059 -0.655 0.000 0.937 233 L HN 0.295 nan 8.230 nan 0.000 0.450 234 E N 0.047 120.208 120.200 -0.064 0.000 2.046 234 E HA -0.136 4.303 4.350 0.148 0.000 0.190 234 E C 2.233 178.804 176.600 -0.048 0.000 0.982 234 E CA 0.842 57.238 56.400 -0.006 0.000 0.800 234 E CB -0.069 29.652 29.700 0.035 0.000 0.756 234 E HN 0.250 nan 8.360 nan 0.000 0.449 235 R N 0.130 120.602 120.500 -0.047 0.000 2.096 235 R HA -0.076 4.353 4.340 0.148 0.000 0.235 235 R C 2.193 178.469 176.300 -0.040 0.000 1.127 235 R CA 1.029 57.103 56.100 -0.043 0.000 0.968 235 R CB -0.301 29.980 30.300 -0.032 0.000 0.861 235 R HN 0.063 nan 8.270 nan 0.000 0.440 236 V N 0.645 120.524 119.914 -0.058 0.000 2.427 236 V HA -0.216 3.993 4.120 0.148 0.000 0.248 236 V C 2.175 178.256 176.094 -0.022 0.000 1.051 236 V CA 2.053 64.329 62.300 -0.040 0.000 1.048 236 V CB -0.243 31.545 31.823 -0.060 0.000 0.666 236 V HN 0.481 nan 8.190 nan 0.000 0.456 237 S N 0.072 115.711 115.700 -0.101 0.000 2.507 237 S HA 0.101 4.660 4.470 0.148 0.000 0.235 237 S C 1.564 176.232 174.600 0.112 0.000 0.988 237 S CA 1.064 59.208 58.200 -0.093 0.000 0.944 237 S CB 0.252 63.241 63.200 -0.353 0.000 0.762 237 S HN 1.172 nan 8.310 nan 0.000 0.526 238 G N 0.323 109.149 108.800 0.043 0.000 2.164 238 G HA2 -0.102 3.947 3.960 0.148 0.000 0.154 238 G HA3 -0.102 3.947 3.960 0.148 0.000 0.154 238 G C -0.116 174.775 174.900 -0.016 0.000 1.014 238 G CA -0.270 44.861 45.100 0.051 0.000 0.683 238 G HN 0.498 nan 8.290 nan 0.000 0.500 239 I N 2.235 122.762 120.570 -0.071 0.000 2.371 239 I HA 0.268 4.527 4.170 0.148 0.000 0.290 239 I C -1.871 174.135 176.117 -0.186 0.000 1.028 239 I CA -2.044 59.135 61.300 -0.201 0.000 1.345 239 I CB 1.361 39.264 38.000 -0.160 0.000 1.407 239 I HN -0.123 nan 8.210 nan 0.000 0.501 240 P HA 0.066 nan 4.420 nan 0.000 0.271 240 P C 0.477 177.706 177.300 -0.119 0.000 1.216 240 P CA -0.101 62.906 63.100 -0.155 0.000 0.771 240 P CB 1.004 32.607 31.700 -0.161 0.000 0.864 241 A N 3.636 126.412 122.820 -0.072 0.000 1.940 241 A HA -0.287 4.122 4.320 0.148 0.000 0.221 241 A C 2.175 179.720 177.584 -0.065 0.000 1.190 241 A CA 2.795 54.798 52.037 -0.058 0.000 0.647 241 A CB -1.821 17.158 19.000 -0.035 0.000 0.821 241 A HN 0.627 nan 8.150 nan 0.000 0.457 242 S N -0.909 114.756 115.700 -0.059 0.000 2.419 242 S HA -0.107 4.452 4.470 0.148 0.000 0.233 242 S C 1.650 176.210 174.600 -0.067 0.000 1.016 242 S CA 1.298 59.468 58.200 -0.051 0.000 0.974 242 S CB -0.183 63.000 63.200 -0.029 0.000 0.786 242 S HN 0.495 nan 8.310 nan 0.000 0.492 243 K N 0.797 121.141 120.400 -0.093 0.000 2.432 243 K HA 0.305 4.714 4.320 0.148 0.000 0.196 243 K C 0.467 176.993 176.600 -0.124 0.000 1.038 243 K CA 0.134 56.361 56.287 -0.100 0.000 0.986 243 K CB -0.338 32.085 32.500 -0.128 0.000 0.782 243 K HN 0.463 nan 8.250 nan 0.000 0.485 244 L N 0.733 121.883 121.223 -0.122 0.000 2.343 244 L HA 0.293 4.722 4.340 0.148 0.000 0.275 244 L C -0.314 176.458 176.870 -0.164 0.000 1.056 244 L CA -0.826 53.939 54.840 -0.125 0.000 0.804 244 L CB 1.880 43.894 42.059 -0.075 0.000 1.203 244 L HN -0.349 nan 8.230 nan 0.000 0.440 245 V N 2.111 121.897 119.914 -0.214 0.000 2.398 245 V HA 0.194 4.403 4.120 0.148 0.000 0.282 245 V C -0.615 175.491 176.094 0.019 0.000 1.014 245 V CA -0.659 61.541 62.300 -0.168 0.000 0.838 245 V CB 1.480 33.018 31.823 -0.475 0.000 1.018 245 V HN 0.705 nan 8.190 nan 0.000 0.432 246 E N 3.216 123.446 120.200 0.050 0.000 2.052 246 E HA 0.446 4.885 4.350 0.148 0.000 0.283 246 E C 0.991 177.659 176.600 0.113 0.000 1.071 246 E CA -0.034 56.414 56.400 0.079 0.000 0.851 246 E CB 1.600 31.316 29.700 0.027 0.000 1.066 246 E HN 0.766 nan 8.360 nan 0.000 0.396 247 A N 2.823 125.751 122.820 0.180 0.000 2.119 247 A HA -0.116 4.293 4.320 0.148 0.000 0.216 247 A C 1.195 178.726 177.584 -0.088 0.000 1.152 247 A CA 1.035 53.162 52.037 0.150 0.000 0.708 247 A CB -0.163 19.007 19.000 0.284 0.000 0.805 247 A HN 0.604 nan 8.150 nan 0.000 0.460 248 H N -1.584 117.422 119.070 -0.106 0.000 2.652 248 H HA 0.415 5.058 4.556 0.145 0.000 0.274 248 H C 1.146 176.384 175.328 -0.149 0.000 1.021 248 H CA 0.554 56.499 56.048 -0.171 0.000 1.187 248 H CB 0.509 30.138 29.762 -0.222 0.000 1.505 248 H HN 0.704 nan 8.280 nan 0.000 0.530 249 G N -0.322 108.462 108.800 -0.027 0.000 2.610 249 G HA2 -0.085 3.964 3.960 0.148 0.000 0.304 249 G HA3 -0.085 3.964 3.960 0.148 0.000 0.304 249 G C -0.488 174.349 174.900 -0.105 0.000 1.309 249 G CA -0.330 44.727 45.100 -0.072 0.000 0.906 249 G HN 0.440 nan 8.290 nan 0.000 0.521 250 T N -1.830 112.628 114.554 -0.159 0.000 2.889 250 T HA 0.621 5.060 4.350 0.148 0.000 0.315 250 T C 0.028 174.585 174.700 -0.239 0.000 1.291 250 T CA 0.054 62.058 62.100 -0.160 0.000 1.028 250 T CB 1.176 70.010 68.868 -0.056 0.000 1.235 250 T HN 0.881 nan 8.240 nan 0.000 0.491 251 F N 1.989 121.906 119.950 -0.055 0.000 2.797 251 F HA 0.378 4.994 4.527 0.149 0.000 0.302 251 F C 2.323 178.021 175.800 -0.170 0.000 1.130 251 F CA 0.301 58.222 58.000 -0.131 0.000 1.387 251 F CB -0.083 38.701 39.000 -0.360 0.000 1.107 251 F HN 0.721 nan 8.300 nan 0.000 0.577 252 A N -0.481 122.359 122.820 0.033 0.000 2.235 252 A HA 0.276 4.685 4.320 0.148 0.000 0.208 252 A C 0.851 178.472 177.584 0.061 0.000 1.172 252 A CA 0.820 52.868 52.037 0.017 0.000 0.786 252 A CB -0.698 18.303 19.000 0.002 0.000 0.804 252 A HN 0.245 nan 8.150 nan 0.000 0.479 253 S N -3.079 112.675 115.700 0.091 0.000 2.615 253 S HA 0.804 5.363 4.470 0.148 0.000 0.269 253 S C -0.734 173.964 174.600 0.164 0.000 1.161 253 S CA -0.166 58.108 58.200 0.122 0.000 0.817 253 S CB 1.175 64.418 63.200 0.072 0.000 1.131 253 S HN 1.529 nan 8.310 nan 0.000 0.467 254 A N 0.430 123.373 122.820 0.205 0.000 2.587 254 A HA 0.891 5.300 4.320 0.148 0.000 0.293 254 A C -0.738 176.995 177.584 0.248 0.000 1.087 254 A CA -0.788 51.390 52.037 0.235 0.000 0.692 254 A CB 1.593 20.779 19.000 0.310 0.000 1.291 254 A HN 0.962 nan 8.150 nan 0.000 0.407 255 T N 0.419 115.092 114.554 0.198 0.000 2.863 255 T HA 0.413 4.852 4.350 0.148 0.000 0.285 255 T C -0.339 174.502 174.700 0.235 0.000 1.009 255 T CA -0.291 61.931 62.100 0.203 0.000 0.989 255 T CB 1.238 70.157 68.868 0.085 0.000 1.004 255 T HN 0.967 nan 8.240 nan 0.000 0.455 256 C N 3.791 123.273 119.300 0.305 0.000 2.648 256 C HA 0.216 4.765 4.460 0.148 0.000 0.415 256 C C 2.267 177.362 174.990 0.175 0.000 1.366 256 C CA 0.206 59.368 59.018 0.241 0.000 1.756 256 C CB -0.993 26.920 27.740 0.289 0.000 2.549 256 C HN 1.069 nan 8.230 nan 0.000 0.597 257 T N 2.772 117.440 114.554 0.189 0.000 3.007 257 T HA -0.080 4.359 4.350 0.148 0.000 0.270 257 T C 1.340 176.110 174.700 0.118 0.000 1.107 257 T CA 1.445 63.664 62.100 0.199 0.000 1.118 257 T CB -0.125 68.976 68.868 0.387 0.000 0.889 257 T HN 0.604 nan 8.240 nan 0.000 0.506 258 V N 0.834 120.807 119.914 0.099 0.000 2.788 258 V HA 0.067 4.276 4.120 0.148 0.000 0.241 258 V C 2.750 178.874 176.094 0.050 0.000 1.083 258 V CA 0.926 63.257 62.300 0.050 0.000 1.103 258 V CB 0.264 32.113 31.823 0.043 0.000 0.800 258 V HN 0.836 nan 8.190 nan 0.000 0.476 259 C N -1.776 117.570 119.300 0.077 0.000 3.392 259 C HA 0.379 4.928 4.460 0.148 0.000 0.301 259 C C 1.159 176.189 174.990 0.068 0.000 1.354 259 C CA -0.198 58.861 59.018 0.067 0.000 1.732 259 C CB 0.506 28.294 27.740 0.081 0.000 2.269 259 C HN 0.531 nan 8.230 nan 0.000 0.673 260 Q N -0.103 119.748 119.800 0.085 0.000 2.400 260 Q HA -0.156 4.273 4.340 0.148 0.000 0.206 260 Q C 0.107 176.140 176.000 0.055 0.000 0.638 260 Q CA 1.187 57.027 55.803 0.062 0.000 1.330 260 Q CB -1.789 26.967 28.738 0.030 0.000 1.274 260 Q HN 0.882 nan 8.270 nan 0.000 0.870 261 R N 1.660 122.220 120.500 0.101 0.000 2.543 261 R HA 0.292 4.721 4.340 0.148 0.000 0.277 261 R C -2.110 174.124 176.300 -0.110 0.000 1.074 261 R CA -0.997 55.094 56.100 -0.014 0.000 1.076 261 R CB 0.589 30.945 30.300 0.093 0.000 0.993 261 R HN -0.051 nan 8.270 nan 0.000 0.459 262 P HA 0.314 nan 4.420 nan 0.000 0.296 262 P C -1.277 175.593 177.300 -0.715 0.000 1.301 262 P CA -0.324 62.581 63.100 -0.325 0.000 0.862 262 P CB 1.062 32.650 31.700 -0.186 0.000 1.046 263 F N 1.528 121.512 119.950 0.056 0.000 2.591 263 F HA 0.391 5.007 4.527 0.148 0.000 0.309 263 F C -2.273 173.572 175.800 0.075 0.000 1.098 263 F CA -2.480 55.559 58.000 0.066 0.000 0.937 263 F CB 1.793 40.841 39.000 0.080 0.000 1.250 263 F HN 0.081 nan 8.300 nan 0.000 0.447 264 P HA 0.063 nan 4.420 nan 0.000 0.263 264 P C 0.889 178.322 177.300 0.222 0.000 1.195 264 P CA 0.504 63.712 63.100 0.179 0.000 0.762 264 P CB 0.763 32.547 31.700 0.141 0.000 0.799 265 G N 3.594 112.516 108.800 0.204 0.000 2.545 265 G HA2 -0.320 3.729 3.960 0.148 0.000 0.222 265 G HA3 -0.320 3.729 3.960 0.148 0.000 0.222 265 G C 1.181 176.255 174.900 0.290 0.000 1.126 265 G CA 0.743 46.002 45.100 0.265 0.000 0.754 265 G HN 0.425 nan 8.290 nan 0.000 0.583 266 E N 0.928 121.247 120.200 0.198 0.000 2.171 266 E HA -0.092 4.347 4.350 0.148 0.000 0.197 266 E C 2.024 178.718 176.600 0.158 0.000 0.997 266 E CA 1.234 57.738 56.400 0.173 0.000 0.810 266 E CB -0.187 29.583 29.700 0.117 0.000 0.738 266 E HN 0.395 nan 8.360 nan 0.000 0.467 267 D N -0.374 120.123 120.400 0.162 0.000 2.277 267 D HA -0.029 4.700 4.640 0.148 0.000 0.208 267 D C 1.705 178.042 176.300 0.063 0.000 0.962 267 D CA 0.639 54.707 54.000 0.114 0.000 0.865 267 D CB 0.095 40.983 40.800 0.146 0.000 0.939 267 D HN 0.410 nan 8.370 nan 0.000 0.510 268 I N -2.205 118.425 120.570 0.101 0.000 3.956 268 I HA 0.252 4.511 4.170 0.148 0.000 0.333 268 I C 1.986 178.089 176.117 -0.022 0.000 1.302 268 I CA -0.334 60.985 61.300 0.033 0.000 1.122 268 I CB 0.189 38.242 38.000 0.088 0.000 1.013 268 I HN -0.235 nan 8.210 nan 0.000 0.405 269 R N 2.395 122.918 120.500 0.038 0.000 2.122 269 R HA -0.223 4.206 4.340 0.148 0.000 0.236 269 R C 2.389 178.610 176.300 -0.131 0.000 1.129 269 R CA 2.704 58.777 56.100 -0.044 0.000 0.925 269 R CB -0.405 29.954 30.300 0.098 0.000 0.850 269 R HN 0.507 nan 8.270 nan 0.000 0.431 270 A N 0.924 123.701 122.820 -0.071 0.000 1.908 270 A HA -0.219 4.190 4.320 0.148 0.000 0.218 270 A C 1.812 179.326 177.584 -0.117 0.000 1.181 270 A CA 2.044 54.033 52.037 -0.080 0.000 0.627 270 A CB -0.679 18.290 19.000 -0.052 0.000 0.818 270 A HN 0.503 nan 8.150 nan 0.000 0.445 271 D N -0.457 119.862 120.400 -0.135 0.000 2.144 271 D HA -0.090 4.639 4.640 0.148 0.000 0.199 271 D C 2.049 178.214 176.300 -0.225 0.000 0.984 271 D CA 1.441 55.338 54.000 -0.173 0.000 0.834 271 D CB -0.215 40.468 40.800 -0.194 0.000 0.955 271 D HN 0.254 nan 8.370 nan 0.000 0.465 272 V N 1.057 120.812 119.914 -0.264 0.000 2.453 272 V HA -0.167 4.042 4.120 0.148 0.000 0.247 272 V C 2.321 178.269 176.094 -0.243 0.000 1.048 272 V CA 0.971 63.094 62.300 -0.294 0.000 1.049 272 V CB -0.207 31.356 31.823 -0.433 0.000 0.672 272 V HN 0.183 nan 8.190 nan 0.000 0.457 273 M N -0.062 119.400 119.600 -0.230 0.000 2.394 273 M HA 0.082 4.651 4.480 0.148 0.000 0.264 273 M C 1.953 178.185 176.300 -0.113 0.000 1.073 273 M CA 1.447 56.652 55.300 -0.158 0.000 1.111 273 M CB -1.143 31.381 32.600 -0.128 0.000 1.401 273 M HN 0.370 nan 8.290 nan 0.000 0.448 274 A N -0.589 122.162 122.820 -0.116 0.000 2.337 274 A HA 0.131 4.540 4.320 0.148 0.000 0.227 274 A C 0.205 177.735 177.584 -0.090 0.000 1.259 274 A CA 0.102 52.084 52.037 -0.091 0.000 0.870 274 A CB -0.260 18.688 19.000 -0.087 0.000 0.927 274 A HN 0.464 nan 8.150 nan 0.000 0.497 275 D N -0.856 119.484 120.400 -0.099 0.000 3.076 275 D HA -0.145 4.584 4.640 0.148 0.000 0.218 275 D C 0.065 176.298 176.300 -0.111 0.000 1.156 275 D CA 1.217 55.169 54.000 -0.080 0.000 0.921 275 D CB -1.061 39.713 40.800 -0.043 0.000 1.113 275 D HN 0.721 nan 8.370 nan 0.000 0.418 276 R N -0.161 120.242 120.500 -0.161 0.000 2.540 276 R HA 0.579 5.008 4.340 0.148 0.000 0.287 276 R C 0.056 176.164 176.300 -0.320 0.000 0.980 276 R CA -0.912 55.077 56.100 -0.185 0.000 0.966 276 R CB 1.645 31.858 30.300 -0.145 0.000 1.106 276 R HN -0.162 nan 8.270 nan 0.000 0.480 277 V N 4.715 124.443 119.914 -0.309 0.000 2.397 277 V HA 0.087 4.296 4.120 0.148 0.000 0.262 277 V C -1.902 173.985 176.094 -0.344 0.000 1.047 277 V CA -1.436 60.599 62.300 -0.442 0.000 1.003 277 V CB 0.281 31.951 31.823 -0.255 0.000 1.037 277 V HN 0.590 nan 8.190 nan 0.000 0.480 278 P HA 0.134 nan 4.420 nan 0.000 0.264 278 P C -0.327 176.895 177.300 -0.130 0.000 1.183 278 P CA 0.400 63.364 63.100 -0.226 0.000 0.763 278 P CB 0.384 31.985 31.700 -0.165 0.000 0.807 279 R N 1.789 122.216 120.500 -0.121 0.000 2.628 279 R HA 0.429 4.858 4.340 0.148 0.000 0.288 279 R C -0.635 175.588 176.300 -0.127 0.000 0.980 279 R CA -0.826 55.221 56.100 -0.088 0.000 0.891 279 R CB 1.491 31.749 30.300 -0.070 0.000 1.188 279 R HN 0.480 nan 8.270 nan 0.000 0.450 280 C N 4.383 123.621 119.300 -0.104 0.000 2.657 280 C HA 0.126 4.675 4.460 0.148 0.000 0.420 280 C C -0.694 174.244 174.990 -0.087 0.000 1.323 280 C CA -1.394 57.539 59.018 -0.141 0.000 1.894 280 C CB 0.291 28.026 27.740 -0.009 0.000 2.681 280 C HN 0.700 nan 8.230 nan 0.000 0.613 281 P HA -0.037 nan 4.420 nan 0.000 0.221 281 P C 1.431 178.748 177.300 0.029 0.000 1.155 281 P CA 1.266 64.354 63.100 -0.020 0.000 0.812 281 P CB 0.016 31.718 31.700 0.004 0.000 0.801 282 V N 0.656 120.613 119.914 0.072 0.000 2.379 282 V HA -0.142 4.067 4.120 0.148 0.000 0.245 282 V C 2.628 178.751 176.094 0.048 0.000 1.044 282 V CA 2.207 64.550 62.300 0.073 0.000 1.036 282 V CB -0.948 30.939 31.823 0.107 0.000 0.664 282 V HN 0.356 nan 8.190 nan 0.000 0.453 283 C N -1.847 117.481 119.300 0.045 0.000 3.882 283 C HA 0.334 4.882 4.460 0.148 0.000 0.340 283 C C 1.533 176.535 174.990 0.019 0.000 1.563 283 C CA 0.428 59.466 59.018 0.032 0.000 1.870 283 C CB -0.251 27.514 27.740 0.042 0.000 2.795 283 C HN 0.768 nan 8.230 nan 0.000 0.692 284 T N -1.085 113.475 114.554 0.010 0.000 4.146 284 T HA -0.073 4.366 4.350 0.148 0.000 0.336 284 T C 0.571 175.273 174.700 0.004 0.000 0.762 284 T CA 1.008 63.105 62.100 -0.006 0.000 1.914 284 T CB -2.635 66.227 68.868 -0.011 0.000 1.897 284 T HN 1.748 nan 8.240 nan 0.000 0.862 285 G N -0.402 108.413 108.800 0.025 0.000 2.621 285 G HA2 0.533 4.582 3.960 0.148 0.000 0.271 285 G HA3 0.533 4.582 3.960 0.148 0.000 0.271 285 G C 0.128 175.067 174.900 0.066 0.000 1.236 285 G CA -0.356 44.775 45.100 0.050 0.000 0.958 285 G HN 0.862 nan 8.290 nan 0.000 0.512 286 V N -0.123 119.869 119.914 0.130 0.000 2.572 286 V HA 0.146 4.355 4.120 0.148 0.000 0.291 286 V C 0.364 176.592 176.094 0.223 0.000 1.039 286 V CA -0.342 62.067 62.300 0.181 0.000 1.055 286 V CB 1.260 33.249 31.823 0.277 0.000 0.969 286 V HN 0.372 nan 8.190 nan 0.000 0.482 287 V N 5.989 126.015 119.914 0.186 0.000 2.385 287 V HA 0.300 4.509 4.120 0.148 0.000 0.269 287 V C 0.255 176.586 176.094 0.396 0.000 1.043 287 V CA -0.464 61.957 62.300 0.201 0.000 0.906 287 V CB 1.038 32.880 31.823 0.032 0.000 0.995 287 V HN 0.844 nan 8.190 nan 0.000 0.467 288 K N 6.993 127.583 120.400 0.317 0.000 2.235 288 K HA 0.477 4.886 4.320 0.148 0.000 0.266 288 K C -2.683 174.024 176.600 0.177 0.000 0.980 288 K CA -2.180 54.254 56.287 0.245 0.000 0.849 288 K CB 1.787 34.200 32.500 -0.145 0.000 1.098 288 K HN 0.309 nan 8.250 nan 0.000 0.445 289 P HA -0.103 nan 4.420 nan 0.000 0.263 289 P C -1.107 176.200 177.300 0.011 0.000 1.168 289 P CA 0.273 63.527 63.100 0.258 0.000 0.759 289 P CB 0.343 32.326 31.700 0.471 0.000 0.782 290 D N 3.368 123.760 120.400 -0.013 0.000 2.767 290 D HA 0.067 4.796 4.640 0.148 0.000 0.231 290 D C 0.544 176.761 176.300 -0.139 0.000 1.105 290 D CA 0.460 54.407 54.000 -0.089 0.000 1.024 290 D CB -0.572 40.202 40.800 -0.044 0.000 1.123 290 D HN 0.120 nan 8.370 nan 0.000 0.470 291 I N 0.472 120.944 120.570 -0.162 0.000 2.577 291 I HA 0.170 4.428 4.170 0.148 0.000 0.300 291 I C 0.702 176.795 176.117 -0.040 0.000 0.990 291 I CA -0.915 60.328 61.300 -0.095 0.000 1.283 291 I CB 1.387 39.413 38.000 0.043 0.000 1.411 291 I HN -0.174 nan 8.210 nan 0.000 0.515 292 V N 5.426 125.342 119.914 0.003 0.000 2.406 292 V HA 0.268 4.477 4.120 0.148 0.000 0.272 292 V C 0.036 176.219 176.094 0.149 0.000 1.043 292 V CA -0.398 61.889 62.300 -0.023 0.000 0.915 292 V CB 0.773 32.491 31.823 -0.175 0.000 0.988 292 V HN 0.308 nan 8.190 nan 0.000 0.466 293 F N 3.241 123.056 119.950 -0.224 0.000 2.380 293 F HA 0.582 5.197 4.527 0.147 0.000 0.321 293 F C 0.441 176.121 175.800 -0.199 0.000 1.103 293 F CA -1.866 56.017 58.000 -0.195 0.000 1.067 293 F CB 0.464 39.371 39.000 -0.155 0.000 1.265 293 F HN 0.306 nan 8.300 nan 0.000 0.517 294 F N 0.972 121.019 119.950 0.161 0.000 2.635 294 F HA 0.295 4.910 4.527 0.148 0.000 0.379 294 F C 1.443 177.296 175.800 0.090 0.000 1.094 294 F CA 1.395 59.449 58.000 0.090 0.000 1.300 294 F CB -0.498 38.561 39.000 0.097 0.000 1.035 294 F HN 0.673 nan 8.300 nan 0.000 0.581 295 G N 1.362 110.304 108.800 0.238 0.000 2.267 295 G HA2 -0.294 3.755 3.960 0.148 0.000 0.257 295 G HA3 -0.294 3.755 3.960 0.148 0.000 0.257 295 G C 0.284 175.228 174.900 0.074 0.000 0.998 295 G CA 0.040 45.226 45.100 0.143 0.000 0.620 295 G HN 0.599 nan 8.290 nan 0.000 0.529 296 E N 2.336 122.567 120.200 0.052 0.000 2.373 296 E HA 0.358 4.797 4.350 0.148 0.000 0.267 296 E C -1.735 174.836 176.600 -0.048 0.000 1.032 296 E CA -1.039 55.357 56.400 -0.006 0.000 0.889 296 E CB 0.820 30.500 29.700 -0.033 0.000 0.984 296 E HN 0.320 nan 8.360 nan 0.000 0.425 297 P HA 0.059 nan 4.420 nan 0.000 0.275 297 P C -0.380 176.862 177.300 -0.096 0.000 1.228 297 P CA -0.039 63.025 63.100 -0.059 0.000 0.786 297 P CB 0.645 32.330 31.700 -0.026 0.000 0.927 298 L N 3.384 124.523 121.223 -0.141 0.000 2.473 298 L HA 0.194 4.623 4.340 0.148 0.000 0.268 298 L C -1.647 175.188 176.870 -0.057 0.000 1.215 298 L CA -1.806 52.925 54.840 -0.181 0.000 0.823 298 L CB -1.018 40.818 42.059 -0.372 0.000 1.099 298 L HN 0.286 nan 8.230 nan 0.000 0.483 299 P HA -0.017 nan 4.420 nan 0.000 0.267 299 P C 0.109 177.472 177.300 0.105 0.000 1.201 299 P CA -0.120 63.000 63.100 0.033 0.000 0.775 299 P CB 0.403 32.127 31.700 0.041 0.000 0.854 300 Q N 1.700 121.546 119.800 0.075 0.000 2.077 300 Q HA -0.241 4.188 4.340 0.148 0.000 0.206 300 Q C 1.818 177.893 176.000 0.125 0.000 0.989 300 Q CA 1.578 57.434 55.803 0.087 0.000 0.853 300 Q CB -0.388 28.379 28.738 0.048 0.000 0.907 300 Q HN 0.443 nan 8.270 nan 0.000 0.418 301 R N -0.085 120.482 120.500 0.110 0.000 2.200 301 R HA -0.145 4.283 4.340 0.148 0.000 0.234 301 R C 2.007 178.424 176.300 0.194 0.000 1.127 301 R CA 0.978 57.141 56.100 0.104 0.000 0.989 301 R CB -0.400 29.928 30.300 0.047 0.000 0.869 301 R HN 0.204 nan 8.270 nan 0.000 0.459 302 F N 1.396 121.428 119.950 0.136 0.000 2.154 302 F HA -0.193 4.426 4.527 0.153 0.000 0.301 302 F C 1.654 177.652 175.800 0.329 0.000 1.087 302 F CA 1.411 59.568 58.000 0.262 0.000 1.274 302 F CB -0.101 39.023 39.000 0.206 0.000 1.009 302 F HN -0.052 nan 8.300 nan 0.000 0.485 303 L N -0.130 121.228 121.223 0.225 0.000 2.549 303 L HA -0.193 4.236 4.340 0.148 0.000 0.229 303 L C 2.104 178.910 176.870 -0.106 0.000 1.158 303 L CA 0.277 55.132 54.840 0.024 0.000 0.842 303 L CB -0.673 41.412 42.059 0.043 0.000 0.952 303 L HN 0.244 nan 8.230 nan 0.000 0.452 304 L N -0.387 120.848 121.223 0.020 0.000 2.261 304 L HA -0.237 4.192 4.340 0.148 0.000 0.216 304 L C 2.594 179.532 176.870 0.114 0.000 1.114 304 L CA 1.129 56.002 54.840 0.055 0.000 0.777 304 L CB -0.818 41.289 42.059 0.080 0.000 0.910 304 L HN 0.522 nan 8.230 nan 0.000 0.440 305 H N -1.294 117.823 119.070 0.080 0.000 2.387 305 H HA -0.136 4.507 4.556 0.146 0.000 0.299 305 H C 1.947 177.296 175.328 0.036 0.000 1.099 305 H CA 1.499 57.558 56.048 0.019 0.000 1.315 305 H CB -1.007 28.448 29.762 -0.513 0.000 1.380 305 H HN 0.056 nan 8.280 nan 0.000 0.513 306 V N 1.139 120.683 119.914 -0.616 0.000 2.439 306 V HA -0.284 3.925 4.120 0.148 0.000 0.253 306 V C 2.568 178.619 176.094 -0.071 0.000 1.074 306 V CA 1.896 64.006 62.300 -0.316 0.000 1.076 306 V CB -0.776 30.863 31.823 -0.307 0.000 0.664 306 V HN 0.717 nan 8.190 nan 0.000 0.461 307 V N -3.741 116.159 119.914 -0.024 0.000 3.523 307 V HA 0.159 4.368 4.120 0.148 0.000 0.255 307 V C 1.836 177.965 176.094 0.059 0.000 1.226 307 V CA 0.884 63.194 62.300 0.018 0.000 1.092 307 V CB -0.132 31.693 31.823 0.004 0.000 0.817 307 V HN 0.331 nan 8.190 nan 0.000 0.458 308 D N 0.918 121.389 120.400 0.118 0.000 2.120 308 D HA 0.010 4.739 4.640 0.148 0.000 0.202 308 D C 1.898 178.199 176.300 0.001 0.000 0.972 308 D CA 1.469 55.520 54.000 0.085 0.000 0.837 308 D CB -0.251 40.665 40.800 0.193 0.000 0.989 308 D HN 0.472 nan 8.370 nan 0.000 0.469 309 F N 0.707 120.643 119.950 -0.022 0.000 2.113 309 F HA -0.016 4.471 4.527 -0.067 0.000 0.297 309 F C -0.547 175.238 175.800 -0.026 0.000 1.103 309 F CA 0.700 58.673 58.000 -0.046 0.000 1.248 309 F CB -1.739 37.209 39.000 -0.087 0.000 0.999 309 F HN 0.061 nan 8.300 nan 0.000 0.475 310 P HA -0.232 nan 4.420 nan 0.000 0.216 310 P C 1.862 179.182 177.300 0.032 0.000 1.150 310 P CA 1.682 64.824 63.100 0.070 0.000 0.843 310 P CB -0.181 31.549 31.700 0.051 0.000 0.787 311 M N -1.594 118.017 119.600 0.019 0.000 2.595 311 M HA 0.163 4.732 4.480 0.148 0.000 0.248 311 M C 0.346 176.630 176.300 -0.026 0.000 1.119 311 M CA 0.009 55.308 55.300 -0.003 0.000 1.079 311 M CB -0.064 32.535 32.600 -0.001 0.000 1.472 311 M HN -0.239 nan 8.290 nan 0.000 0.501 312 A N 1.470 124.257 122.820 -0.054 0.000 2.477 312 A HA 0.122 4.531 4.320 0.148 0.000 0.246 312 A C 0.308 177.868 177.584 -0.041 0.000 1.078 312 A CA -0.080 51.908 52.037 -0.083 0.000 0.770 312 A CB 0.008 18.904 19.000 -0.173 0.000 1.011 312 A HN 0.649 nan 8.150 nan 0.000 0.494 313 D N 0.819 121.201 120.400 -0.030 0.000 2.366 313 D HA 0.243 4.972 4.640 0.148 0.000 0.205 313 D C 0.008 176.301 176.300 -0.012 0.000 1.022 313 D CA 0.134 54.126 54.000 -0.013 0.000 0.868 313 D CB 0.076 40.874 40.800 -0.004 0.000 0.953 313 D HN 0.284 nan 8.370 nan 0.000 0.514 314 L N 0.058 121.269 121.223 -0.021 0.000 2.445 314 L HA 0.575 5.004 4.340 0.148 0.000 0.262 314 L C -2.174 174.677 176.870 -0.032 0.000 0.974 314 L CA -1.260 53.573 54.840 -0.011 0.000 0.822 314 L CB 2.291 44.356 42.059 0.009 0.000 1.339 314 L HN 0.018 nan 8.230 nan 0.000 0.409 315 L N 4.746 125.959 121.223 -0.016 0.000 2.349 315 L HA 0.755 5.184 4.340 0.148 0.000 0.278 315 L C -1.917 174.966 176.870 0.021 0.000 0.996 315 L CA -0.352 54.475 54.840 -0.022 0.000 0.825 315 L CB 1.597 43.654 42.059 -0.003 0.000 1.243 315 L HN 0.660 nan 8.230 nan 0.000 0.412 316 L N 6.499 127.744 121.223 0.037 0.000 2.341 316 L HA 0.693 5.122 4.340 0.148 0.000 0.278 316 L C -1.226 175.697 176.870 0.089 0.000 1.005 316 L CA -0.180 54.705 54.840 0.074 0.000 0.818 316 L CB 1.636 43.761 42.059 0.110 0.000 1.259 316 L HN 0.598 nan 8.230 nan 0.000 0.418 317 I N 6.464 127.087 120.570 0.089 0.000 2.476 317 I HA 0.368 4.627 4.170 0.148 0.000 0.281 317 I C -1.056 175.119 176.117 0.096 0.000 1.040 317 I CA -0.313 61.049 61.300 0.103 0.000 1.094 317 I CB 1.314 39.367 38.000 0.090 0.000 1.219 317 I HN 0.369 nan 8.210 nan 0.000 0.450 318 L N 5.371 126.659 121.223 0.109 0.000 2.313 318 L HA 0.624 5.053 4.340 0.148 0.000 0.283 318 L C 1.019 177.933 176.870 0.074 0.000 1.013 318 L CA -0.825 54.063 54.840 0.079 0.000 0.816 318 L CB 1.603 43.705 42.059 0.072 0.000 1.236 318 L HN 0.877 nan 8.230 nan 0.000 0.419 319 G N 1.548 110.379 108.800 0.051 0.000 2.338 319 G HA2 -0.248 3.801 3.960 0.148 0.000 0.296 319 G HA3 -0.248 3.801 3.960 0.148 0.000 0.296 319 G C 0.068 174.998 174.900 0.051 0.000 1.040 319 G CA 0.797 45.920 45.100 0.038 0.000 1.004 319 G HN 0.792 nan 8.290 nan 0.000 0.509 320 T N -1.799 112.801 114.554 0.076 0.000 2.916 320 T HA 0.644 5.083 4.350 0.148 0.000 0.298 320 T C 1.204 175.954 174.700 0.083 0.000 1.031 320 T CA 0.607 62.761 62.100 0.090 0.000 0.993 320 T CB 1.344 70.322 68.868 0.183 0.000 1.045 320 T HN 1.022 nan 8.240 nan 0.000 0.454 321 S N 3.834 119.571 115.700 0.061 0.000 2.575 321 S HA 0.208 4.767 4.470 0.148 0.000 0.215 321 S C 1.119 175.759 174.600 0.067 0.000 0.966 321 S CA -0.297 57.933 58.200 0.050 0.000 0.911 321 S CB -0.939 62.275 63.200 0.023 0.000 0.780 321 S HN 0.912 nan 8.310 nan 0.000 0.514 322 L N 0.728 122.019 121.223 0.115 0.000 3.739 322 L HA -0.278 4.151 4.340 0.148 0.000 0.442 322 L C 1.095 178.020 176.870 0.092 0.000 1.241 322 L CA 0.650 55.578 54.840 0.145 0.000 0.819 322 L CB -1.918 40.211 42.059 0.115 0.000 1.679 322 L HN 0.481 nan 8.230 nan 0.000 0.889 323 E N -0.533 119.711 120.200 0.073 0.000 2.083 323 E HA 0.091 4.530 4.350 0.148 0.000 0.193 323 E C 0.734 177.367 176.600 0.054 0.000 0.950 323 E CA 0.043 56.467 56.400 0.040 0.000 0.849 323 E CB 0.282 29.992 29.700 0.015 0.000 0.827 323 E HN 0.253 nan 8.360 nan 0.000 0.465 324 V N 3.974 123.926 119.914 0.064 0.000 2.644 324 V HA -0.127 4.082 4.120 0.148 0.000 0.303 324 V C 0.478 176.634 176.094 0.104 0.000 1.058 324 V CA 0.860 63.202 62.300 0.070 0.000 1.228 324 V CB -0.226 31.637 31.823 0.066 0.000 0.861 324 V HN 0.178 nan 8.190 nan 0.000 0.484 325 E N 7.862 128.096 120.200 0.057 0.000 2.280 325 E HA 0.329 4.768 4.350 0.148 0.000 0.261 325 E C -1.509 175.091 176.600 -0.001 0.000 1.088 325 E CA -1.907 54.521 56.400 0.047 0.000 0.915 325 E CB 0.523 30.232 29.700 0.015 0.000 1.141 325 E HN 0.465 nan 8.360 nan 0.000 0.433 326 P HA 0.023 nan 4.420 nan 0.000 0.249 326 P C 1.086 178.452 177.300 0.110 0.000 1.241 326 P CA 0.157 63.273 63.100 0.026 0.000 0.781 326 P CB -0.039 31.673 31.700 0.020 0.000 1.088 327 F N 2.516 122.470 119.950 0.008 0.000 2.043 327 F HA -0.253 4.397 4.527 0.204 0.000 0.297 327 F C 2.442 178.247 175.800 0.008 0.000 1.121 327 F CA 2.036 60.080 58.000 0.073 0.000 1.199 327 F CB -0.902 38.151 39.000 0.088 0.000 0.968 327 F HN 0.018 nan 8.300 nan 0.000 0.478 328 A N -0.991 121.919 122.820 0.150 0.000 1.884 328 A HA -0.305 4.104 4.320 0.148 0.000 0.219 328 A C 2.346 179.882 177.584 -0.081 0.000 1.197 328 A CA 2.313 54.372 52.037 0.035 0.000 0.637 328 A CB -1.634 17.408 19.000 0.071 0.000 0.827 328 A HN 0.438 nan 8.150 nan 0.000 0.450 329 S N -0.795 114.857 115.700 -0.079 0.000 2.465 329 S HA -0.077 4.482 4.470 0.148 0.000 0.241 329 S C 1.741 176.199 174.600 -0.238 0.000 1.000 329 S CA 1.148 59.283 58.200 -0.108 0.000 0.964 329 S CB -0.656 62.495 63.200 -0.083 0.000 0.763 329 S HN 0.486 nan 8.310 nan 0.000 0.512 330 L N 1.178 122.161 121.223 -0.401 0.000 2.131 330 L HA -0.099 4.330 4.340 0.148 0.000 0.210 330 L C 2.815 179.388 176.870 -0.496 0.000 1.092 330 L CA 1.665 56.068 54.840 -0.728 0.000 0.759 330 L CB -1.162 40.245 42.059 -1.085 0.000 0.903 330 L HN 0.507 nan 8.230 nan 0.000 0.435 331 T N -3.596 110.816 114.554 -0.235 0.000 2.996 331 T HA -0.170 4.269 4.350 0.148 0.000 0.271 331 T C 1.361 176.048 174.700 -0.021 0.000 1.126 331 T CA 0.988 63.058 62.100 -0.050 0.000 1.103 331 T CB -0.208 68.650 68.868 -0.017 0.000 0.870 331 T HN 0.381 nan 8.240 nan 0.000 0.528 332 E N 0.365 120.520 120.200 -0.075 0.000 2.474 332 E HA 0.341 4.780 4.350 0.148 0.000 0.195 332 E C 1.933 178.504 176.600 -0.050 0.000 1.039 332 E CA 0.413 56.794 56.400 -0.032 0.000 0.881 332 E CB 0.267 29.960 29.700 -0.012 0.000 0.970 332 E HN 0.714 nan 8.360 nan 0.000 0.486 333 A N 1.276 124.037 122.820 -0.099 0.000 2.178 333 A HA 0.062 4.471 4.320 0.148 0.000 0.211 333 A C 1.358 179.001 177.584 0.099 0.000 1.157 333 A CA -0.020 51.984 52.037 -0.056 0.000 0.780 333 A CB -0.122 18.733 19.000 -0.242 0.000 0.828 333 A HN 0.091 nan 8.150 nan 0.000 0.476 334 V N -1.904 118.099 119.914 0.148 0.000 2.881 334 V HA 0.394 4.603 4.120 0.148 0.000 0.303 334 V C 0.362 176.494 176.094 0.063 0.000 1.070 334 V CA -1.270 61.111 62.300 0.134 0.000 1.074 334 V CB 0.229 32.123 31.823 0.118 0.000 1.012 334 V HN 0.422 nan 8.190 nan 0.000 0.482 335 R N 2.081 122.608 120.500 0.045 0.000 2.784 335 R HA 0.145 4.574 4.340 0.148 0.000 0.266 335 R C 1.803 178.113 176.300 0.017 0.000 1.044 335 R CA 0.530 56.644 56.100 0.024 0.000 1.151 335 R CB 0.441 30.752 30.300 0.018 0.000 1.037 335 R HN 1.062 nan 8.270 nan 0.000 0.478 336 S N -0.415 115.290 115.700 0.008 0.000 2.428 336 S HA -0.132 4.427 4.470 0.148 0.000 0.230 336 S C 1.656 176.259 174.600 0.004 0.000 1.014 336 S CA 1.017 59.220 58.200 0.004 0.000 0.957 336 S CB -0.093 63.105 63.200 -0.003 0.000 0.784 336 S HN 0.681 nan 8.310 nan 0.000 0.499 337 S N 0.621 116.323 115.700 0.004 0.000 2.603 337 S HA 0.182 4.741 4.470 0.148 0.000 0.229 337 S C 0.438 175.041 174.600 0.004 0.000 0.972 337 S CA -0.216 57.986 58.200 0.003 0.000 0.935 337 S CB -0.558 62.643 63.200 0.002 0.000 0.769 337 S HN 0.318 nan 8.310 nan 0.000 0.536 338 V N 4.156 124.074 119.914 0.008 0.000 2.383 338 V HA 0.395 4.604 4.120 0.148 0.000 0.275 338 V C -2.331 173.769 176.094 0.010 0.000 1.036 338 V CA -2.161 60.144 62.300 0.007 0.000 0.889 338 V CB 1.015 32.843 31.823 0.009 0.000 0.985 338 V HN 0.203 nan 8.190 nan 0.000 0.459 339 P HA 0.344 nan 4.420 nan 0.000 0.272 339 P C -0.710 176.599 177.300 0.014 0.000 1.223 339 P CA -0.333 62.773 63.100 0.009 0.000 0.784 339 P CB 0.578 32.281 31.700 0.005 0.000 0.923 340 R N 1.473 121.985 120.500 0.019 0.000 2.513 340 R HA 0.590 5.019 4.340 0.148 0.000 0.301 340 R C -1.110 175.205 176.300 0.025 0.000 0.968 340 R CA -0.978 55.138 56.100 0.026 0.000 0.872 340 R CB 1.447 31.767 30.300 0.035 0.000 1.177 340 R HN 0.337 nan 8.270 nan 0.000 0.444 341 L N 4.380 125.621 121.223 0.030 0.000 2.325 341 L HA 0.449 4.878 4.340 0.148 0.000 0.281 341 L C -1.590 175.301 176.870 0.036 0.000 1.004 341 L CA -0.848 54.008 54.840 0.027 0.000 0.823 341 L CB 1.554 43.628 42.059 0.025 0.000 1.236 341 L HN 0.531 nan 8.230 nan 0.000 0.415 342 L N 6.820 128.062 121.223 0.031 0.000 2.276 342 L HA 0.599 5.028 4.340 0.148 0.000 0.286 342 L C -1.010 175.876 176.870 0.027 0.000 1.024 342 L CA 0.048 54.911 54.840 0.037 0.000 0.826 342 L CB 0.813 42.895 42.059 0.038 0.000 1.211 342 L HN 0.570 nan 8.230 nan 0.000 0.422 343 I N 5.696 126.283 120.570 0.029 0.000 2.328 343 I HA 0.491 4.750 4.170 0.148 0.000 0.287 343 I C -0.286 175.845 176.117 0.024 0.000 1.012 343 I CA -0.265 61.045 61.300 0.016 0.000 1.195 343 I CB 1.030 39.030 38.000 -0.001 0.000 1.350 343 I HN 0.710 nan 8.210 nan 0.000 0.464 344 N N 3.362 122.075 118.700 0.021 0.000 3.348 344 N HA 0.254 5.083 4.740 0.148 0.000 0.233 344 N C 0.273 175.794 175.510 0.019 0.000 1.440 344 N CA -0.608 52.457 53.050 0.025 0.000 0.887 344 N CB 1.204 39.711 38.487 0.034 0.000 1.410 344 N HN 0.197 nan 8.380 nan 0.000 0.502 345 R N 0.526 121.036 120.500 0.018 0.000 2.152 345 R HA 0.062 4.491 4.340 0.148 0.000 0.232 345 R C -0.691 175.615 176.300 0.010 0.000 1.117 345 R CA 1.962 58.070 56.100 0.012 0.000 0.981 345 R CB -1.301 29.005 30.300 0.010 0.000 0.870 345 R HN 0.884 nan 8.270 nan 0.000 0.451 346 D N -3.653 116.755 120.400 0.014 0.000 2.710 346 D HA 0.122 4.851 4.640 0.148 0.000 0.276 346 D C -1.435 174.878 176.300 0.021 0.000 1.267 346 D CA -0.817 53.191 54.000 0.014 0.000 0.772 346 D CB 0.454 41.261 40.800 0.011 0.000 1.299 346 D HN -0.159 nan 8.370 nan 0.000 0.421 347 L N 0.979 122.216 121.223 0.022 0.000 2.410 347 L HA 0.551 4.980 4.340 0.148 0.000 0.273 347 L C -0.558 176.334 176.870 0.037 0.000 1.144 347 L CA 0.151 55.010 54.840 0.031 0.000 0.863 347 L CB 0.797 42.874 42.059 0.030 0.000 1.140 347 L HN 0.577 nan 8.230 nan 0.000 0.463 348 V N 2.774 122.714 119.914 0.044 0.000 2.971 348 V HA 0.986 5.195 4.120 0.148 0.000 0.309 348 V C 0.410 176.535 176.094 0.051 0.000 1.130 348 V CA -0.259 62.067 62.300 0.043 0.000 0.964 348 V CB 0.714 32.561 31.823 0.040 0.000 1.029 348 V HN 1.175 nan 8.190 nan 0.000 0.427 349 G N 3.753 112.577 108.800 0.040 0.000 2.594 349 G HA2 -0.210 3.839 3.960 0.148 0.000 0.297 349 G HA3 -0.210 3.839 3.960 0.148 0.000 0.297 349 G C -1.209 173.731 174.900 0.068 0.000 1.273 349 G CA 0.663 45.784 45.100 0.035 0.000 0.974 349 G HN 0.809 nan 8.290 nan 0.000 0.552 350 P HA -0.033 nan 4.420 nan 0.000 0.216 350 P C 2.312 179.678 177.300 0.111 0.000 1.150 350 P CA 1.664 64.826 63.100 0.104 0.000 0.843 350 P CB -0.142 31.616 31.700 0.098 0.000 0.787 351 L N -1.265 120.008 121.223 0.084 0.000 2.042 351 L HA -0.196 4.233 4.340 0.148 0.000 0.210 351 L C 2.466 179.377 176.870 0.068 0.000 1.076 351 L CA 1.753 56.636 54.840 0.071 0.000 0.749 351 L CB -1.168 40.925 42.059 0.057 0.000 0.893 351 L HN -0.032 nan 8.230 nan 0.000 0.432 352 A N -1.088 121.781 122.820 0.082 0.000 1.897 352 A HA -0.226 4.183 4.320 0.148 0.000 0.215 352 A C 2.155 179.810 177.584 0.118 0.000 1.181 352 A CA 1.090 53.182 52.037 0.092 0.000 0.620 352 A CB -0.719 18.342 19.000 0.101 0.000 0.821 352 A HN 0.657 nan 8.150 nan 0.000 0.443 353 W N 0.036 121.268 121.300 -0.114 0.000 2.525 353 W HA 0.065 4.807 4.660 0.136 0.000 0.288 353 W C -0.283 176.071 176.519 -0.275 0.000 1.200 353 W CA 0.917 58.130 57.345 -0.221 0.000 1.349 353 W CB 0.098 29.367 29.460 -0.317 0.000 1.102 353 W HN 0.444 nan 8.180 nan 0.000 0.558 354 H N 0.270 119.376 119.070 0.061 0.000 2.725 354 H HA 0.308 4.945 4.556 0.137 0.000 0.283 354 H C -2.355 172.960 175.328 -0.021 0.000 1.110 354 H CA -1.913 54.107 56.048 -0.047 0.000 1.289 354 H CB 0.940 30.706 29.762 0.007 0.000 1.400 354 H HN -0.261 nan 8.280 nan 0.000 0.493 355 P HA 0.175 nan 4.420 nan 0.000 0.274 355 P C -0.200 177.116 177.300 0.027 0.000 1.231 355 P CA -0.353 62.766 63.100 0.030 0.000 0.790 355 P CB 1.099 32.796 31.700 -0.005 0.000 0.951 356 R N 0.321 120.834 120.500 0.022 0.000 2.807 356 R HA 0.283 4.712 4.340 0.148 0.000 0.276 356 R C 1.291 177.594 176.300 0.004 0.000 0.979 356 R CA -0.456 55.651 56.100 0.012 0.000 0.928 356 R CB 1.588 31.898 30.300 0.017 0.000 1.191 356 R HN 0.490 nan 8.270 nan 0.000 0.471 357 S N 0.847 116.546 115.700 -0.001 0.000 2.399 357 S HA -0.130 4.429 4.470 0.148 0.000 0.231 357 S C 1.313 175.912 174.600 -0.001 0.000 1.022 357 S CA 0.881 59.078 58.200 -0.004 0.000 0.983 357 S CB -0.067 63.129 63.200 -0.007 0.000 0.803 357 S HN 0.525 nan 8.310 nan 0.000 0.480 358 R N 1.330 121.831 120.500 0.002 0.000 2.426 358 R HA 0.287 4.716 4.340 0.148 0.000 0.263 358 R C -0.956 175.348 176.300 0.006 0.000 0.961 358 R CA -0.145 55.956 56.100 0.002 0.000 1.086 358 R CB 0.028 30.330 30.300 0.003 0.000 1.186 358 R HN 0.339 nan 8.270 nan 0.000 0.537 359 D N 0.333 120.738 120.400 0.008 0.000 2.304 359 D HA 0.161 4.890 4.640 0.148 0.000 0.250 359 D C -0.529 175.775 176.300 0.008 0.000 1.107 359 D CA 0.114 54.122 54.000 0.012 0.000 0.885 359 D CB 1.766 42.577 40.800 0.018 0.000 1.192 359 D HN -0.214 nan 8.370 nan 0.000 0.436 360 V N 1.211 121.130 119.914 0.009 0.000 2.588 360 V HA 0.708 4.917 4.120 0.148 0.000 0.304 360 V C -0.259 175.839 176.094 0.007 0.000 1.042 360 V CA -0.972 61.330 62.300 0.004 0.000 0.877 360 V CB 1.801 33.623 31.823 -0.002 0.000 0.996 360 V HN 0.658 nan 8.190 nan 0.000 0.425 361 A N 3.390 126.213 122.820 0.005 0.000 2.318 361 A HA 0.770 5.179 4.320 0.148 0.000 0.317 361 A C -0.523 177.060 177.584 -0.001 0.000 1.159 361 A CA -0.610 51.431 52.037 0.006 0.000 0.799 361 A CB 1.432 20.438 19.000 0.011 0.000 1.194 361 A HN 0.752 nan 8.150 nan 0.000 0.479 362 Q N 2.884 122.682 119.800 -0.003 0.000 2.569 362 Q HA 0.475 4.904 4.340 0.148 0.000 0.226 362 Q C -1.283 174.715 176.000 -0.003 0.000 1.136 362 Q CA 0.112 55.909 55.803 -0.009 0.000 0.947 362 Q CB -0.157 28.570 28.738 -0.018 0.000 1.218 362 Q HN 0.679 nan 8.270 nan 0.000 0.547 363 L N 2.704 123.925 121.223 -0.003 0.000 2.360 363 L HA 0.766 5.195 4.340 0.148 0.000 0.276 363 L C 0.770 177.637 176.870 -0.004 0.000 1.121 363 L CA 0.143 54.983 54.840 -0.000 0.000 0.845 363 L CB 0.576 42.636 42.059 0.000 0.000 1.143 363 L HN 0.775 nan 8.230 nan 0.000 0.452 364 G N 2.353 111.154 108.800 0.002 0.000 2.356 364 G HA2 -0.044 4.005 3.960 0.148 0.000 0.288 364 G HA3 -0.044 4.005 3.960 0.148 0.000 0.288 364 G C -1.560 173.354 174.900 0.023 0.000 1.302 364 G CA -0.986 44.114 45.100 -0.000 0.000 0.887 364 G HN 0.550 nan 8.290 nan 0.000 0.521 365 D N -0.520 119.906 120.400 0.044 0.000 2.586 365 D HA 0.202 4.931 4.640 0.148 0.000 0.234 365 D C 1.791 178.141 176.300 0.083 0.000 1.132 365 D CA 0.717 54.776 54.000 0.098 0.000 0.860 365 D CB 1.242 42.188 40.800 0.244 0.000 1.159 365 D HN 0.419 nan 8.370 nan 0.000 0.490 366 V N 4.232 124.173 119.914 0.044 0.000 2.261 366 V HA -0.257 3.952 4.120 0.148 0.000 0.246 366 V C 2.398 178.487 176.094 -0.007 0.000 1.047 366 V CA 1.444 63.751 62.300 0.013 0.000 1.015 366 V CB -0.536 31.287 31.823 0.000 0.000 0.642 366 V HN 0.589 nan 8.190 nan 0.000 0.446 367 V N -0.171 119.733 119.914 -0.017 0.000 2.231 367 V HA -0.368 3.841 4.120 0.148 0.000 0.248 367 V C 2.313 178.348 176.094 -0.098 0.000 1.054 367 V CA 2.696 64.953 62.300 -0.073 0.000 1.015 367 V CB -0.951 30.810 31.823 -0.104 0.000 0.638 367 V HN 0.625 nan 8.190 nan 0.000 0.444 368 H N 0.142 119.197 119.070 -0.024 0.000 2.292 368 H HA -0.180 4.464 4.556 0.147 0.000 0.292 368 H C 2.312 177.609 175.328 -0.052 0.000 1.100 368 H CA 2.121 58.150 56.048 -0.031 0.000 1.238 368 H CB -0.851 28.898 29.762 -0.022 0.000 1.355 368 H HN 0.488 nan 8.280 nan 0.000 0.484 369 G N -0.202 108.641 108.800 0.071 0.000 2.440 369 G HA2 -0.245 3.804 3.960 0.148 0.000 0.218 369 G HA3 -0.245 3.804 3.960 0.148 0.000 0.218 369 G C 1.840 176.690 174.900 -0.084 0.000 1.154 369 G CA 1.293 46.389 45.100 -0.006 0.000 0.767 369 G HN 0.302 nan 8.290 nan 0.000 0.552 370 V N 0.622 120.461 119.914 -0.124 0.000 2.358 370 V HA -0.155 4.054 4.120 0.148 0.000 0.246 370 V C 2.643 178.581 176.094 -0.259 0.000 1.047 370 V CA 2.142 64.281 62.300 -0.268 0.000 1.035 370 V CB -0.476 31.194 31.823 -0.255 0.000 0.658 370 V HN 0.465 nan 8.190 nan 0.000 0.452 371 E N 0.063 120.179 120.200 -0.139 0.000 2.110 371 E HA -0.166 4.273 4.350 0.148 0.000 0.193 371 E C 2.419 178.970 176.600 -0.081 0.000 0.988 371 E CA 1.436 57.781 56.400 -0.092 0.000 0.804 371 E CB -0.177 29.488 29.700 -0.057 0.000 0.745 371 E HN 0.528 nan 8.360 nan 0.000 0.458 372 S N 1.086 116.743 115.700 -0.071 0.000 2.359 372 S HA -0.178 4.381 4.470 0.148 0.000 0.224 372 S C 1.929 176.460 174.600 -0.116 0.000 1.035 372 S CA 0.902 59.061 58.200 -0.067 0.000 1.018 372 S CB -0.243 62.929 63.200 -0.047 0.000 0.876 372 S HN 0.165 nan 8.310 nan 0.000 0.448 373 L N 1.790 122.906 121.223 -0.178 0.000 2.046 373 L HA -0.033 4.396 4.340 0.148 0.000 0.208 373 L C 2.200 178.915 176.870 -0.259 0.000 1.077 373 L CA 1.495 56.197 54.840 -0.230 0.000 0.747 373 L CB -0.671 41.204 42.059 -0.307 0.000 0.896 373 L HN 0.119 nan 8.230 nan 0.000 0.432 374 V N -0.110 119.659 119.914 -0.243 0.000 2.332 374 V HA -0.336 3.873 4.120 0.148 0.000 0.248 374 V C 2.564 178.623 176.094 -0.059 0.000 1.055 374 V CA 2.040 64.287 62.300 -0.089 0.000 1.038 374 V CB -0.602 31.247 31.823 0.043 0.000 0.651 374 V HN 0.632 nan 8.190 nan 0.000 0.450 375 E N 0.129 120.294 120.200 -0.058 0.000 2.012 375 E HA -0.250 4.189 4.350 0.148 0.000 0.197 375 E C 2.212 178.767 176.600 -0.075 0.000 1.007 375 E CA 1.813 58.191 56.400 -0.038 0.000 0.816 375 E CB -0.262 29.420 29.700 -0.029 0.000 0.762 375 E HN 0.540 nan 8.360 nan 0.000 0.451 376 L N 0.538 121.696 121.223 -0.108 0.000 2.129 376 L HA -0.210 4.219 4.340 0.148 0.000 0.212 376 L C 2.503 179.267 176.870 -0.176 0.000 1.087 376 L CA 0.772 55.542 54.840 -0.117 0.000 0.757 376 L CB -0.246 41.745 42.059 -0.113 0.000 0.896 376 L HN 0.288 nan 8.230 nan 0.000 0.434 377 L N -0.627 120.415 121.223 -0.301 0.000 2.395 377 L HA 0.034 4.463 4.340 0.148 0.000 0.218 377 L C 1.475 178.142 176.870 -0.339 0.000 1.130 377 L CA 0.658 55.183 54.840 -0.525 0.000 0.826 377 L CB -0.446 40.879 42.059 -1.223 0.000 0.941 377 L HN 0.475 nan 8.230 nan 0.000 0.451 378 G N -1.493 107.233 108.800 -0.123 0.000 2.176 378 G HA2 -0.251 3.798 3.960 0.148 0.000 0.252 378 G HA3 -0.251 3.798 3.960 0.148 0.000 0.252 378 G C 0.112 175.185 174.900 0.288 0.000 1.024 378 G CA 0.062 45.202 45.100 0.067 0.000 0.755 378 G HN 0.350 nan 8.290 nan 0.000 0.507 379 W N 0.165 121.498 121.300 0.055 0.000 3.278 379 W HA 0.287 5.034 4.660 0.146 0.000 0.308 379 W C 1.929 178.483 176.519 0.059 0.000 1.253 379 W CA 0.195 57.582 57.345 0.069 0.000 1.759 379 W CB -1.042 28.489 29.460 0.118 0.000 1.093 379 W HN 0.220 nan 8.180 nan 0.000 0.648 380 T N 1.069 115.763 114.554 0.233 0.000 2.564 380 T HA -0.361 4.078 4.350 0.148 0.000 0.264 380 T C 1.632 176.403 174.700 0.118 0.000 1.100 380 T CA 2.613 64.799 62.100 0.144 0.000 1.171 380 T CB -0.231 68.691 68.868 0.091 0.000 0.863 380 T HN 0.174 nan 8.240 nan 0.000 0.430 381 E N 0.948 121.208 120.200 0.100 0.000 2.048 381 E HA -0.232 4.207 4.350 0.148 0.000 0.202 381 E C 2.131 178.762 176.600 0.052 0.000 1.021 381 E CA 2.236 58.674 56.400 0.064 0.000 0.825 381 E CB -0.345 29.388 29.700 0.054 0.000 0.756 381 E HN 0.654 nan 8.360 nan 0.000 0.454 382 E N -1.210 119.023 120.200 0.056 0.000 2.110 382 E HA -0.192 4.247 4.350 0.148 0.000 0.193 382 E C 1.987 178.601 176.600 0.023 0.000 0.988 382 E CA 1.343 57.746 56.400 0.006 0.000 0.804 382 E CB -0.032 29.629 29.700 -0.065 0.000 0.745 382 E HN 0.321 nan 8.360 nan 0.000 0.458 383 M N -0.062 119.594 119.600 0.094 0.000 2.099 383 M HA -0.101 4.468 4.480 0.148 0.000 0.262 383 M C 2.420 178.759 176.300 0.065 0.000 1.067 383 M CA 1.328 56.700 55.300 0.120 0.000 1.124 383 M CB -0.788 31.937 32.600 0.207 0.000 1.353 383 M HN 0.040 nan 8.290 nan 0.000 0.410 384 R N 0.542 121.076 120.500 0.058 0.000 2.117 384 R HA -0.197 4.232 4.340 0.148 0.000 0.243 384 R C 1.564 177.862 176.300 -0.004 0.000 1.143 384 R CA 1.934 58.051 56.100 0.029 0.000 0.968 384 R CB -0.066 30.253 30.300 0.031 0.000 0.863 384 R HN 0.306 nan 8.270 nan 0.000 0.444 385 D N -0.145 120.250 120.400 -0.009 0.000 2.084 385 D HA -0.145 4.584 4.640 0.148 0.000 0.199 385 D C 1.746 178.006 176.300 -0.068 0.000 0.981 385 D CA 0.966 54.946 54.000 -0.032 0.000 0.841 385 D CB -0.468 40.316 40.800 -0.028 0.000 0.997 385 D HN 0.117 nan 8.370 nan 0.000 0.454 386 L N 0.770 121.949 121.223 -0.072 0.000 2.137 386 L HA -0.165 4.264 4.340 0.148 0.000 0.213 386 L C 1.894 178.603 176.870 -0.267 0.000 1.085 386 L CA 1.321 56.085 54.840 -0.127 0.000 0.760 386 L CB -0.240 41.773 42.059 -0.077 0.000 0.893 386 L HN -0.090 nan 8.230 nan 0.000 0.434 387 V N -1.091 118.688 119.914 -0.224 0.000 3.510 387 V HA -0.154 4.055 4.120 0.148 0.000 0.270 387 V C 2.046 178.004 176.094 -0.226 0.000 1.201 387 V CA 1.362 63.469 62.300 -0.321 0.000 1.166 387 V CB -0.282 31.481 31.823 -0.100 0.000 0.825 387 V HN 0.606 nan 8.190 nan 0.000 0.484 388 Q N -1.218 118.489 119.800 -0.156 0.000 2.471 388 Q HA 0.104 4.533 4.340 0.148 0.000 0.241 388 Q C 2.322 178.270 176.000 -0.087 0.000 0.886 388 Q CA 0.026 55.773 55.803 -0.093 0.000 0.953 388 Q CB 0.191 28.897 28.738 -0.053 0.000 1.108 388 Q HN 0.462 nan 8.270 nan 0.000 0.575 389 R N 0.969 121.412 120.500 -0.095 0.000 2.112 389 R HA -0.173 4.256 4.340 0.148 0.000 0.242 389 R C 1.957 178.201 176.300 -0.093 0.000 1.137 389 R CA 1.562 57.615 56.100 -0.079 0.000 0.944 389 R CB -0.165 30.091 30.300 -0.073 0.000 0.857 389 R HN 0.115 nan 8.270 nan 0.000 0.435 390 E N -0.212 119.879 120.200 -0.183 0.000 2.072 390 E HA -0.088 4.351 4.350 0.148 0.000 0.190 390 E C 2.116 178.678 176.600 -0.063 0.000 0.982 390 E CA 1.903 58.197 56.400 -0.176 0.000 0.803 390 E CB -0.277 29.123 29.700 -0.499 0.000 0.755 390 E HN 0.545 nan 8.360 nan 0.000 0.453 391 T N -2.119 112.380 114.554 -0.092 0.000 3.067 391 T HA 0.104 4.543 4.350 0.148 0.000 0.261 391 T C 1.908 176.615 174.700 0.011 0.000 1.110 391 T CA 0.671 62.785 62.100 0.025 0.000 1.113 391 T CB -0.216 68.682 68.868 0.050 0.000 0.917 391 T HN 0.115 nan 8.240 nan 0.000 0.499 392 G N 2.862 111.651 108.800 -0.017 0.000 2.739 392 G HA2 -0.267 3.782 3.960 0.148 0.000 0.216 392 G HA3 -0.267 3.782 3.960 0.148 0.000 0.216 392 G C 1.415 176.317 174.900 0.003 0.000 1.298 392 G CA 1.172 46.266 45.100 -0.009 0.000 0.804 392 G HN 0.543 nan 8.290 nan 0.000 0.623 393 K N 0.197 120.599 120.400 0.003 0.000 2.056 393 K HA -0.184 4.225 4.320 0.148 0.000 0.225 393 K C 1.662 178.276 176.600 0.023 0.000 1.053 393 K CA 1.003 57.298 56.287 0.013 0.000 0.966 393 K CB -0.918 31.592 32.500 0.018 0.000 0.735 393 K HN 0.267 nan 8.250 nan 0.000 0.455 394 L N 0.000 121.246 121.223 0.038 0.000 2.949 394 L HA 0.000 4.429 4.340 0.148 0.000 0.249 394 L CA 0.000 54.867 54.840 0.045 0.000 0.813 394 L CB 0.000 42.103 42.059 0.074 0.000 0.961 394 L HN 0.000 nan 8.230 nan 0.000 0.502