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 2h54_1_A DATA FIRST_RESID 125 DATA SEQUENCE TSSGSEGNVK LCSLEEAQRI WXXXSAEIYP IMDKSSRTRL ALIICNEEFD DATA SEQUENCE SIPRRTGAEV DITGMTMLLQ NLGYSVDVKK NLTASDMTTE LEAFAHRPEH DATA SEQUENCE KTSDSTFLVF MSHGIREGIC GKKHSEQVPD ILQLNAIFNM LNTKNCPSLK DATA SEQUENCE DKPKVIIIQA CRGDSPGVVW FKD 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 125 T HA 0.000 nan 4.350 nan 0.000 0.228 125 T C 0.000 174.699 174.700 -0.001 0.000 1.109 125 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 125 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 126 S N 1.330 117.029 115.700 -0.002 0.000 2.575 126 S HA 0.094 4.564 4.470 0.000 0.000 0.215 126 S C 1.927 176.525 174.600 -0.004 0.000 0.966 126 S CA 0.825 59.024 58.200 -0.003 0.000 0.911 126 S CB -0.236 62.962 63.200 -0.002 0.000 0.780 126 S HN 0.976 nan 8.310 nan 0.000 0.514 127 S N 0.833 116.531 115.700 -0.004 0.000 2.522 127 S HA 0.268 4.738 4.470 0.000 0.000 0.227 127 S C 1.190 175.787 174.600 -0.005 0.000 0.986 127 S CA 0.085 58.282 58.200 -0.004 0.000 0.929 127 S CB -0.785 62.413 63.200 -0.004 0.000 0.769 127 S HN 0.637 nan 8.310 nan 0.000 0.529 128 G N 1.368 110.165 108.800 -0.005 0.000 2.621 128 G HA2 0.366 4.327 3.960 0.000 0.000 0.271 128 G HA3 0.366 4.327 3.960 0.000 0.000 0.271 128 G C 0.930 175.826 174.900 -0.007 0.000 1.236 128 G CA -0.021 45.076 45.100 -0.006 0.000 0.958 128 G HN 0.442 nan 8.290 nan 0.000 0.512 129 S N -1.243 114.452 115.700 -0.009 0.000 2.423 129 S HA -0.077 4.393 4.470 0.000 0.000 0.231 129 S C 1.574 176.169 174.600 -0.009 0.000 1.014 129 S CA 1.601 59.796 58.200 -0.010 0.000 0.965 129 S CB -0.098 63.094 63.200 -0.013 0.000 0.785 129 S HN 0.552 nan 8.310 nan 0.000 0.495 130 E N 1.469 121.665 120.200 -0.007 0.000 2.489 130 E HA 0.365 4.715 4.350 0.000 0.000 0.193 130 E C 1.600 178.197 176.600 -0.005 0.000 1.057 130 E CA 0.384 56.781 56.400 -0.005 0.000 0.866 130 E CB -0.387 29.312 29.700 -0.002 0.000 0.916 130 E HN 0.586 nan 8.360 nan 0.000 0.500 131 G N 2.020 110.816 108.800 -0.006 0.000 2.660 131 G HA2 -0.446 3.514 3.960 0.000 0.000 0.321 131 G HA3 -0.446 3.514 3.960 0.000 0.000 0.321 131 G C 0.851 175.748 174.900 -0.004 0.000 1.246 131 G CA 0.610 45.706 45.100 -0.006 0.000 1.000 131 G HN 0.338 nan 8.290 nan 0.000 0.550 132 N N 0.659 119.355 118.700 -0.005 0.000 2.398 132 N HA 0.169 4.909 4.740 0.000 0.000 0.188 132 N C 0.553 176.062 175.510 -0.001 0.000 1.122 132 N CA 0.529 53.577 53.050 -0.003 0.000 0.866 132 N CB 0.407 38.891 38.487 -0.005 0.000 0.970 132 N HN 0.354 nan 8.380 nan 0.000 0.462 133 V N 2.061 121.974 119.914 -0.002 0.000 2.455 133 V HA 0.060 4.180 4.120 0.000 0.000 0.273 133 V C 0.773 176.872 176.094 0.008 0.000 1.045 133 V CA -0.571 61.731 62.300 0.003 0.000 0.976 133 V CB 0.672 32.496 31.823 0.002 0.000 0.993 133 V HN -0.004 nan 8.190 nan 0.000 0.475 134 K N 4.315 124.722 120.400 0.011 0.000 2.447 134 K HA 0.166 4.486 4.320 0.000 0.000 0.281 134 K C -0.448 176.163 176.600 0.018 0.000 1.031 134 K CA -0.420 55.875 56.287 0.014 0.000 1.019 134 K CB 0.406 32.916 32.500 0.016 0.000 0.918 134 K HN 0.331 nan 8.250 nan 0.000 0.476 135 L N 2.751 123.983 121.223 0.015 0.000 2.417 135 L HA 0.050 4.390 4.340 0.000 0.000 0.268 135 L C 0.056 176.939 176.870 0.022 0.000 1.158 135 L CA 0.081 54.931 54.840 0.017 0.000 0.819 135 L CB 0.871 42.937 42.059 0.011 0.000 1.112 135 L HN 0.707 nan 8.230 nan 0.000 0.458 136 C N 3.697 123.013 119.300 0.027 0.000 2.303 136 C HA 0.570 5.030 4.460 0.000 0.000 0.341 136 C C 0.885 175.891 174.990 0.025 0.000 1.244 136 C CA -0.827 58.211 59.018 0.034 0.000 1.765 136 C CB -0.983 26.787 27.740 0.048 0.000 2.379 136 C HN 0.919 nan 8.230 nan 0.000 0.530 137 S N 5.476 121.190 115.700 0.023 0.000 2.600 137 S HA 0.265 4.735 4.470 0.000 0.000 0.265 137 S C 1.028 175.637 174.600 0.016 0.000 1.325 137 S CA -0.574 57.636 58.200 0.016 0.000 1.002 137 S CB 0.590 63.799 63.200 0.015 0.000 0.921 137 S HN 0.785 nan 8.310 nan 0.000 0.554 138 L N 0.483 121.710 121.223 0.006 0.000 2.083 138 L HA -0.089 4.251 4.340 0.000 0.000 0.209 138 L C 2.802 179.678 176.870 0.010 0.000 1.083 138 L CA 1.551 56.391 54.840 -0.000 0.000 0.752 138 L CB -0.545 41.508 42.059 -0.010 0.000 0.899 138 L HN 0.785 nan 8.230 nan 0.000 0.433 139 E N -0.297 119.912 120.200 0.016 0.000 2.152 139 E HA -0.191 4.160 4.350 0.000 0.000 0.192 139 E C 2.048 178.670 176.600 0.036 0.000 0.983 139 E CA 0.813 57.226 56.400 0.023 0.000 0.818 139 E CB 0.139 29.850 29.700 0.018 0.000 0.758 139 E HN 0.450 nan 8.360 nan 0.000 0.467 140 E N 0.006 120.229 120.200 0.038 0.000 2.216 140 E HA -0.080 4.270 4.350 0.000 0.000 0.192 140 E C 1.882 178.526 176.600 0.073 0.000 0.988 140 E CA 0.676 57.105 56.400 0.049 0.000 0.834 140 E CB 0.066 29.792 29.700 0.043 0.000 0.772 140 E HN 0.215 nan 8.360 nan 0.000 0.479 141 A N 0.897 123.759 122.820 0.071 0.000 1.929 141 A HA -0.163 4.157 4.320 0.000 0.000 0.216 141 A C 2.049 179.722 177.584 0.149 0.000 1.176 141 A CA 0.939 53.039 52.037 0.105 0.000 0.628 141 A CB -0.104 18.926 19.000 0.050 0.000 0.816 141 A HN 0.080 nan 8.150 nan 0.000 0.444 142 Q N -0.763 119.096 119.800 0.098 0.000 2.230 142 Q HA -0.063 4.277 4.340 0.000 0.000 0.202 142 Q C 2.164 178.244 176.000 0.133 0.000 0.963 142 Q CA 0.702 56.575 55.803 0.117 0.000 0.866 142 Q CB -0.308 28.467 28.738 0.061 0.000 0.931 142 Q HN 0.601 nan 8.270 nan 0.000 0.452 143 R N 0.837 121.397 120.500 0.100 0.000 2.092 143 R HA -0.026 4.315 4.340 0.000 0.000 0.231 143 R C 2.062 178.414 176.300 0.087 0.000 1.119 143 R CA 0.695 56.843 56.100 0.079 0.000 0.970 143 R CB -0.183 30.151 30.300 0.057 0.000 0.864 143 R HN 0.261 nan 8.270 nan 0.000 0.440 144 I N -0.797 119.844 120.570 0.118 0.000 2.233 144 I HA -0.169 4.001 4.170 0.000 0.000 0.243 144 I C 1.080 177.256 176.117 0.098 0.000 1.093 144 I CA 0.662 62.024 61.300 0.103 0.000 1.380 144 I CB -0.283 37.798 38.000 0.135 0.000 1.067 144 I HN 0.058 nan 8.210 nan 0.000 0.413 150 A N 2.244 124.903 122.820 -0.268 0.000 2.337 150 A HA 0.379 4.699 4.320 0.000 0.000 0.227 150 A C 0.585 178.014 177.584 -0.260 0.000 1.259 150 A CA 0.034 51.918 52.037 -0.255 0.000 0.870 150 A CB -0.155 18.758 19.000 -0.145 0.000 0.927 150 A HN 0.712 nan 8.150 nan 0.000 0.497 151 E N 0.032 120.062 120.200 -0.284 0.000 2.815 151 E HA 0.321 4.671 4.350 0.000 0.000 0.211 151 E C -1.047 175.375 176.600 -0.297 0.000 1.004 151 E CA 0.004 56.250 56.400 -0.257 0.000 1.173 151 E CB 0.341 29.931 29.700 -0.182 0.000 1.163 151 E HN 0.561 nan 8.360 nan 0.000 0.449 152 I N 0.543 120.890 120.570 -0.372 0.000 2.509 152 I HA 0.246 4.416 4.170 0.000 0.000 0.293 152 I C -0.458 175.535 176.117 -0.207 0.000 1.020 152 I CA -1.159 59.962 61.300 -0.298 0.000 1.088 152 I CB 1.300 39.047 38.000 -0.422 0.000 1.267 152 I HN -0.027 nan 8.210 nan 0.000 0.430 153 Y N 6.114 126.407 120.300 -0.013 0.000 2.526 153 Y HA 0.125 4.675 4.550 0.000 0.000 0.330 153 Y C -1.646 174.340 175.900 0.143 0.000 1.156 153 Y CA -1.265 56.865 58.100 0.051 0.000 1.419 153 Y CB -0.107 38.386 38.460 0.056 0.000 1.250 153 Y HN 0.307 nan 8.280 nan 0.000 0.540 154 P HA 0.093 nan 4.420 nan 0.000 0.271 154 P C -0.690 176.767 177.300 0.261 0.000 1.216 154 P CA 0.080 63.383 63.100 0.339 0.000 0.776 154 P CB 1.007 32.857 31.700 0.251 0.000 0.881 155 I N 3.505 124.209 120.570 0.224 0.000 2.354 155 I HA 0.310 4.480 4.170 0.000 0.000 0.292 155 I C 1.021 177.171 176.117 0.056 0.000 0.989 155 I CA -0.909 60.466 61.300 0.126 0.000 1.188 155 I CB 0.976 39.042 38.000 0.111 0.000 1.342 155 I HN 0.342 nan 8.210 nan 0.000 0.457 156 M N 3.743 123.365 119.600 0.037 0.000 2.226 156 M HA 0.091 4.571 4.480 0.000 0.000 0.324 156 M C 0.557 176.847 176.300 -0.018 0.000 1.112 156 M CA -0.110 55.196 55.300 0.009 0.000 1.176 156 M CB 0.321 32.926 32.600 0.008 0.000 1.430 156 M HN 0.426 nan 8.290 nan 0.000 0.462 157 D N 2.098 122.483 120.400 -0.026 0.000 2.531 157 D HA -0.069 4.571 4.640 0.000 0.000 0.239 157 D C 0.667 176.943 176.300 -0.039 0.000 1.144 157 D CA 0.603 54.581 54.000 -0.037 0.000 0.869 157 D CB 0.770 41.550 40.800 -0.034 0.000 1.160 157 D HN 0.534 nan 8.370 nan 0.000 0.484 158 K N 1.954 122.327 120.400 -0.044 0.000 2.147 158 K HA -0.172 4.148 4.320 0.000 0.000 0.205 158 K C 1.876 178.450 176.600 -0.044 0.000 1.049 158 K CA 1.421 57.680 56.287 -0.048 0.000 0.936 158 K CB 0.066 32.538 32.500 -0.046 0.000 0.722 158 K HN 0.453 nan 8.250 nan 0.000 0.446 159 S N -0.407 115.271 115.700 -0.038 0.000 2.428 159 S HA -0.100 4.371 4.470 0.000 0.000 0.230 159 S C 1.872 176.453 174.600 -0.031 0.000 1.014 159 S CA 1.349 59.529 58.200 -0.033 0.000 0.957 159 S CB -0.017 63.165 63.200 -0.029 0.000 0.784 159 S HN 0.397 nan 8.310 nan 0.000 0.499 160 S N 1.379 117.060 115.700 -0.032 0.000 2.524 160 S HA 0.219 4.689 4.470 0.000 0.000 0.222 160 S C 0.811 175.391 174.600 -0.032 0.000 1.040 160 S CA -0.735 57.448 58.200 -0.029 0.000 0.915 160 S CB -0.490 62.696 63.200 -0.023 0.000 0.831 160 S HN 0.727 nan 8.310 nan 0.000 0.492 161 R N 2.161 122.639 120.500 -0.037 0.000 2.734 161 R HA 0.293 4.633 4.340 0.000 0.000 0.266 161 R C -0.688 175.581 176.300 -0.052 0.000 1.044 161 R CA 0.736 56.811 56.100 -0.041 0.000 1.128 161 R CB -0.322 29.949 30.300 -0.048 0.000 1.010 161 R HN 0.202 nan 8.270 nan 0.000 0.461 162 T N 0.486 115.010 114.554 -0.050 0.000 3.401 162 T HA 0.301 4.651 4.350 0.000 0.000 0.341 162 T C -0.112 174.555 174.700 -0.054 0.000 1.674 162 T CA -0.936 61.130 62.100 -0.057 0.000 1.600 162 T CB 0.217 69.048 68.868 -0.061 0.000 0.974 162 T HN 0.567 nan 8.240 nan 0.000 0.672 163 R N 1.298 121.757 120.500 -0.069 0.000 2.537 163 R HA 0.484 4.824 4.340 0.000 0.000 0.280 163 R C -0.723 175.649 176.300 0.120 0.000 1.058 163 R CA -0.524 55.560 56.100 -0.027 0.000 1.057 163 R CB 0.421 30.497 30.300 -0.374 0.000 0.973 163 R HN 0.331 nan 8.270 nan 0.000 0.438 164 L N 1.821 123.212 121.223 0.280 0.000 2.362 164 L HA 0.663 5.003 4.340 0.000 0.000 0.271 164 L C -0.578 176.661 176.870 0.615 0.000 1.002 164 L CA -0.278 54.761 54.840 0.332 0.000 0.818 164 L CB 2.025 44.078 42.059 -0.010 0.000 1.298 164 L HN 0.802 nan 8.230 nan 0.000 0.420 165 A N 2.786 125.899 122.820 0.488 0.000 2.498 165 A HA 0.860 5.180 4.320 0.000 0.000 0.298 165 A C -1.969 175.617 177.584 0.004 0.000 1.075 165 A CA -0.476 51.716 52.037 0.258 0.000 0.714 165 A CB 1.742 20.776 19.000 0.056 0.000 1.299 165 A HN 0.569 nan 8.150 nan 0.000 0.407 166 L N 1.837 122.826 121.223 -0.390 0.000 2.385 166 L HA 0.767 5.107 4.340 0.000 0.000 0.273 166 L C -1.422 175.177 176.870 -0.451 0.000 0.990 166 L CA -0.252 54.251 54.840 -0.562 0.000 0.821 166 L CB 1.332 42.688 42.059 -1.172 0.000 1.279 166 L HN 0.590 nan 8.230 nan 0.000 0.412 167 I N 6.328 126.702 120.570 -0.327 0.000 2.389 167 I HA 0.420 4.591 4.170 0.000 0.000 0.288 167 I C -0.692 175.252 176.117 -0.288 0.000 0.999 167 I CA -0.394 60.725 61.300 -0.302 0.000 1.129 167 I CB 1.620 39.512 38.000 -0.180 0.000 1.288 167 I HN 0.495 nan 8.210 nan 0.000 0.444 168 I N 6.190 126.540 120.570 -0.366 0.000 2.355 168 I HA 0.312 4.482 4.170 0.000 0.000 0.288 168 I C -0.608 175.448 176.117 -0.102 0.000 0.999 168 I CA -0.411 60.757 61.300 -0.220 0.000 1.163 168 I CB 1.657 39.529 38.000 -0.213 0.000 1.316 168 I HN 0.553 nan 8.210 nan 0.000 0.454 169 C N 6.556 125.819 119.300 -0.061 0.000 2.346 169 C HA 0.434 4.894 4.460 0.000 0.000 0.326 169 C C -0.377 174.594 174.990 -0.032 0.000 1.224 169 C CA -0.613 58.394 59.018 -0.019 0.000 1.408 169 C CB 0.125 27.849 27.740 -0.027 0.000 2.089 169 C HN 0.795 nan 8.230 nan 0.000 0.456 170 N N 3.888 122.587 118.700 -0.001 0.000 2.426 170 N HA 0.233 4.973 4.740 0.000 0.000 0.257 170 N C 0.486 175.905 175.510 -0.151 0.000 1.002 170 N CA -0.108 52.845 53.050 -0.161 0.000 0.942 170 N CB 1.492 39.898 38.487 -0.134 0.000 1.112 170 N HN 0.896 nan 8.380 nan 0.000 0.499 171 E N 2.276 122.318 120.200 -0.263 0.000 2.288 171 E HA 0.056 4.406 4.350 0.000 0.000 0.200 171 E C -0.414 176.116 176.600 -0.118 0.000 0.880 171 E CA 0.278 56.641 56.400 -0.063 0.000 0.971 171 E CB 0.453 30.141 29.700 -0.020 0.000 0.954 171 E HN 0.389 nan 8.360 nan 0.000 0.489 172 E N 0.225 120.250 120.200 -0.291 0.000 2.146 172 E HA 0.340 4.690 4.350 0.000 0.000 0.282 172 E C -1.446 174.924 176.600 -0.383 0.000 0.989 172 E CA -0.253 56.039 56.400 -0.180 0.000 0.799 172 E CB 0.915 30.557 29.700 -0.097 0.000 1.088 172 E HN 0.070 nan 8.360 nan 0.000 0.397 173 F N 1.161 121.120 119.950 0.015 0.000 2.579 173 F HA 0.291 4.818 4.527 0.000 0.000 0.324 173 F C 1.136 176.938 175.800 0.004 0.000 1.058 173 F CA -0.816 57.192 58.000 0.014 0.000 0.944 173 F CB 1.460 40.465 39.000 0.009 0.000 1.245 173 F HN 0.355 nan 8.300 nan 0.000 0.477 174 D N -0.144 120.374 120.400 0.196 0.000 2.123 174 D HA -0.066 4.574 4.640 0.000 0.000 0.200 174 D C 1.426 177.773 176.300 0.078 0.000 0.976 174 D CA 1.505 55.565 54.000 0.101 0.000 0.831 174 D CB 0.046 40.889 40.800 0.071 0.000 0.974 174 D HN 0.366 nan 8.370 nan 0.000 0.469 175 S N -0.854 114.893 115.700 0.077 0.000 2.589 175 S HA 0.253 4.723 4.470 0.000 0.000 0.235 175 S C 0.827 175.404 174.600 -0.038 0.000 1.051 175 S CA -0.380 57.823 58.200 0.006 0.000 0.978 175 S CB 1.340 64.519 63.200 -0.034 0.000 0.929 175 S HN 0.101 nan 8.310 nan 0.000 0.523 176 I N 2.517 123.052 120.570 -0.058 0.000 2.428 176 I HA 0.408 4.578 4.170 0.000 0.000 0.296 176 I C -2.734 173.316 176.117 -0.112 0.000 0.985 176 I CA -2.740 58.417 61.300 -0.237 0.000 1.260 176 I CB 0.335 37.946 38.000 -0.650 0.000 1.389 176 I HN -0.179 nan 8.210 nan 0.000 0.484 177 P HA -0.010 nan 4.420 nan 0.000 0.267 177 P C -0.411 176.943 177.300 0.090 0.000 1.201 177 P CA -0.252 62.849 63.100 0.003 0.000 0.775 177 P CB 0.429 32.127 31.700 -0.004 0.000 0.854 178 R N 2.881 123.459 120.500 0.130 0.000 2.522 178 R HA 0.023 4.363 4.340 0.000 0.000 0.284 178 R C 0.062 176.461 176.300 0.166 0.000 1.032 178 R CA 0.084 56.291 56.100 0.179 0.000 1.049 178 R CB 0.168 30.534 30.300 0.110 0.000 0.956 178 R HN 0.399 nan 8.270 nan 0.000 0.422 179 R N 3.309 123.949 120.500 0.234 0.000 3.268 179 R HA 0.070 4.410 4.340 0.000 0.000 0.217 179 R C -0.369 175.999 176.300 0.113 0.000 1.568 179 R CA -0.029 56.182 56.100 0.185 0.000 1.322 179 R CB 0.351 30.811 30.300 0.265 0.000 1.280 179 R HN 0.555 nan 8.270 nan 0.000 0.667 180 T N 0.574 115.177 114.554 0.082 0.000 2.888 180 T HA 0.202 4.553 4.350 0.000 0.000 0.301 180 T C 1.407 176.134 174.700 0.045 0.000 1.001 180 T CA 0.837 62.970 62.100 0.055 0.000 1.147 180 T CB 1.232 70.127 68.868 0.044 0.000 0.931 180 T HN 0.833 nan 8.240 nan 0.000 0.541 181 G N 1.828 110.649 108.800 0.035 0.000 2.179 181 G HA2 -0.198 3.762 3.960 0.000 0.000 0.220 181 G HA3 -0.198 3.762 3.960 0.000 0.000 0.220 181 G C 1.112 176.028 174.900 0.026 0.000 0.990 181 G CA 0.147 45.263 45.100 0.027 0.000 0.646 181 G HN 1.002 nan 8.290 nan 0.000 0.517 182 A N 0.144 122.985 122.820 0.035 0.000 2.019 182 A HA 0.199 4.519 4.320 0.000 0.000 0.219 182 A C 1.911 179.503 177.584 0.013 0.000 1.164 182 A CA 2.358 54.415 52.037 0.033 0.000 0.644 182 A CB -0.273 18.756 19.000 0.049 0.000 0.805 182 A HN 0.579 nan 8.150 nan 0.000 0.449 183 E N -0.195 120.010 120.200 0.009 0.000 2.150 183 E HA -0.092 4.258 4.350 0.000 0.000 0.193 183 E C 1.842 178.440 176.600 -0.003 0.000 0.985 183 E CA 1.202 57.602 56.400 -0.001 0.000 0.814 183 E CB -0.301 29.399 29.700 -0.000 0.000 0.752 183 E HN 0.304 nan 8.360 nan 0.000 0.466 184 V N 1.323 121.238 119.914 0.002 0.000 2.343 184 V HA -0.246 3.874 4.120 0.000 0.000 0.247 184 V C 1.626 177.717 176.094 -0.005 0.000 1.051 184 V CA 2.065 64.364 62.300 -0.001 0.000 1.036 184 V CB -0.530 31.295 31.823 0.003 0.000 0.654 184 V HN 0.270 nan 8.190 nan 0.000 0.451 185 D N 0.153 120.552 120.400 -0.002 0.000 2.097 185 D HA -0.131 4.510 4.640 0.000 0.000 0.195 185 D C 2.097 178.386 176.300 -0.018 0.000 0.989 185 D CA 1.413 55.409 54.000 -0.006 0.000 0.827 185 D CB -0.209 40.592 40.800 0.003 0.000 0.966 185 D HN 0.400 nan 8.370 nan 0.000 0.456 186 I N 1.002 121.561 120.570 -0.019 0.000 2.179 186 I HA -0.261 3.909 4.170 0.000 0.000 0.242 186 I C 2.395 178.493 176.117 -0.031 0.000 1.088 186 I CA 1.179 62.461 61.300 -0.030 0.000 1.357 186 I CB -0.445 37.538 38.000 -0.028 0.000 1.051 186 I HN -0.019 nan 8.210 nan 0.000 0.409 187 T N 0.451 114.991 114.554 -0.023 0.000 2.652 187 T HA -0.153 4.197 4.350 0.000 0.000 0.267 187 T C 1.917 176.602 174.700 -0.026 0.000 1.039 187 T CA 1.633 63.720 62.100 -0.022 0.000 1.153 187 T CB -0.881 67.978 68.868 -0.015 0.000 0.863 187 T HN 0.593 nan 8.240 nan 0.000 0.428 188 G N 1.598 110.383 108.800 -0.024 0.000 2.459 188 G HA2 -0.204 3.756 3.960 0.000 0.000 0.217 188 G HA3 -0.204 3.756 3.960 0.000 0.000 0.217 188 G C 1.543 176.417 174.900 -0.042 0.000 1.183 188 G CA 0.838 45.921 45.100 -0.028 0.000 0.776 188 G HN 0.280 nan 8.290 nan 0.000 0.552 189 M N 0.724 120.294 119.600 -0.049 0.000 2.200 189 M HA -0.006 4.475 4.480 0.000 0.000 0.265 189 M C 2.713 178.962 176.300 -0.085 0.000 1.066 189 M CA 1.262 56.518 55.300 -0.073 0.000 1.127 189 M CB -1.559 30.997 32.600 -0.073 0.000 1.379 189 M HN 0.162 nan 8.290 nan 0.000 0.420 190 T N 1.009 115.524 114.554 -0.065 0.000 2.674 190 T HA -0.125 4.225 4.350 0.000 0.000 0.265 190 T C 1.920 176.593 174.700 -0.046 0.000 1.039 190 T CA 1.268 63.335 62.100 -0.055 0.000 1.150 190 T CB -0.062 68.782 68.868 -0.041 0.000 0.864 190 T HN 0.196 nan 8.240 nan 0.000 0.427 191 M N 0.669 120.245 119.600 -0.039 0.000 2.117 191 M HA 0.068 4.549 4.480 0.000 0.000 0.262 191 M C 2.348 178.625 176.300 -0.039 0.000 1.065 191 M CA 1.055 56.336 55.300 -0.031 0.000 1.114 191 M CB -1.539 31.046 32.600 -0.025 0.000 1.361 191 M HN 0.218 nan 8.290 nan 0.000 0.408 192 L N 0.680 121.868 121.223 -0.058 0.000 2.017 192 L HA -0.139 4.201 4.340 0.000 0.000 0.208 192 L C 2.175 178.984 176.870 -0.103 0.000 1.073 192 L CA 1.748 56.541 54.840 -0.078 0.000 0.745 192 L CB -0.760 41.240 42.059 -0.097 0.000 0.894 192 L HN 0.221 nan 8.230 nan 0.000 0.432 193 L N -1.004 120.134 121.223 -0.140 0.000 2.093 193 L HA -0.197 4.143 4.340 0.000 0.000 0.208 193 L C 2.678 179.574 176.870 0.043 0.000 1.085 193 L CA 1.201 55.947 54.840 -0.157 0.000 0.755 193 L CB -0.609 41.306 42.059 -0.240 0.000 0.904 193 L HN 0.420 nan 8.230 nan 0.000 0.435 194 Q N -0.146 119.664 119.800 0.017 0.000 2.084 194 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 194 Q C 1.997 178.009 176.000 0.019 0.000 0.978 194 Q CA 1.296 57.118 55.803 0.032 0.000 0.844 194 Q CB -0.125 28.617 28.738 0.008 0.000 0.898 194 Q HN 0.525 nan 8.270 nan 0.000 0.426 195 N N 0.740 119.442 118.700 0.002 0.000 2.149 195 N HA -0.136 4.604 4.740 0.000 0.000 0.188 195 N C 1.544 177.060 175.510 0.010 0.000 1.019 195 N CA 1.043 54.092 53.050 -0.002 0.000 0.857 195 N CB -0.129 38.350 38.487 -0.012 0.000 0.997 195 N HN 0.254 nan 8.380 nan 0.000 0.426 196 L N -0.704 120.543 121.223 0.039 0.000 2.599 196 L HA 0.169 4.509 4.340 0.000 0.000 0.230 196 L C 1.161 178.046 176.870 0.024 0.000 1.141 196 L CA 0.289 55.180 54.840 0.086 0.000 0.877 196 L CB -0.119 42.023 42.059 0.138 0.000 1.009 196 L HN 0.241 nan 8.230 nan 0.000 0.447 197 G N -1.446 107.339 108.800 -0.024 0.000 2.163 197 G HA2 -0.266 3.694 3.960 0.000 0.000 0.213 197 G HA3 -0.266 3.694 3.960 0.000 0.000 0.213 197 G C -0.195 174.547 174.900 -0.263 0.000 0.991 197 G CA -0.648 44.351 45.100 -0.168 0.000 0.653 197 G HN 0.207 nan 8.290 nan 0.000 0.518 198 Y N 1.122 121.417 120.300 -0.009 0.000 2.323 198 Y HA 0.665 5.216 4.550 0.000 0.000 0.331 198 Y C 0.886 176.792 175.900 0.009 0.000 1.092 198 Y CA -0.322 57.790 58.100 0.019 0.000 1.150 198 Y CB 1.917 40.394 38.460 0.028 0.000 1.200 198 Y HN 0.095 nan 8.280 nan 0.000 0.472 199 S N 2.689 118.480 115.700 0.152 0.000 2.474 199 S HA 0.448 4.919 4.470 0.000 0.000 0.276 199 S C -0.772 173.907 174.600 0.131 0.000 1.227 199 S CA -0.639 57.621 58.200 0.099 0.000 1.050 199 S CB -0.165 63.067 63.200 0.053 0.000 0.939 199 S HN 0.438 nan 8.310 nan 0.000 0.490 200 V N 5.626 125.590 119.914 0.082 0.000 2.370 200 V HA 0.334 4.454 4.120 0.000 0.000 0.283 200 V C -0.202 175.914 176.094 0.035 0.000 1.023 200 V CA -0.884 61.450 62.300 0.056 0.000 0.857 200 V CB 1.499 33.327 31.823 0.009 0.000 0.985 200 V HN 0.782 nan 8.190 nan 0.000 0.443 201 D N 3.213 123.637 120.400 0.039 0.000 2.264 201 D HA 0.501 5.141 4.640 0.000 0.000 0.250 201 D C -0.575 175.693 176.300 -0.052 0.000 1.113 201 D CA 0.167 54.175 54.000 0.013 0.000 0.871 201 D CB 1.721 42.557 40.800 0.060 0.000 1.167 201 D HN 0.329 nan 8.370 nan 0.000 0.447 202 V N 4.538 124.426 119.914 -0.045 0.000 2.409 202 V HA 0.394 4.514 4.120 0.000 0.000 0.291 202 V C -0.091 175.967 176.094 -0.059 0.000 1.020 202 V CA -0.762 61.498 62.300 -0.067 0.000 0.848 202 V CB 1.388 33.179 31.823 -0.053 0.000 0.990 202 V HN 0.347 nan 8.190 nan 0.000 0.430 203 K N 4.241 124.594 120.400 -0.079 0.000 2.345 203 K HA 0.649 4.969 4.320 0.000 0.000 0.255 203 K C -0.906 175.655 176.600 -0.065 0.000 0.934 203 K CA -0.686 55.564 56.287 -0.062 0.000 0.801 203 K CB 2.952 35.416 32.500 -0.059 0.000 1.137 203 K HN 0.568 nan 8.250 nan 0.000 0.424 204 K N 1.688 122.054 120.400 -0.057 0.000 2.318 204 K HA 0.329 4.649 4.320 0.000 0.000 0.249 204 K C -0.619 175.931 176.600 -0.082 0.000 0.942 204 K CA -0.901 55.344 56.287 -0.069 0.000 0.808 204 K CB 1.313 33.774 32.500 -0.065 0.000 1.189 204 K HN 0.533 nan 8.250 nan 0.000 0.428 205 N N 1.685 120.310 118.700 -0.125 0.000 2.641 205 N HA -0.200 4.540 4.740 0.000 0.000 0.267 205 N C -1.252 174.194 175.510 -0.107 0.000 1.087 205 N CA 0.841 53.785 53.050 -0.177 0.000 0.731 205 N CB -1.153 37.225 38.487 -0.181 0.000 0.886 205 N HN 0.475 nan 8.380 nan 0.000 0.547 206 L N 0.054 121.235 121.223 -0.070 0.000 2.342 206 L HA 0.493 4.833 4.340 0.000 0.000 0.271 206 L C 1.369 178.249 176.870 0.016 0.000 1.008 206 L CA -0.939 53.891 54.840 -0.016 0.000 0.818 206 L CB 1.824 43.889 42.059 0.009 0.000 1.296 206 L HN 0.281 nan 8.230 nan 0.000 0.427 207 T N -1.241 113.331 114.554 0.030 0.000 2.766 207 T HA 0.249 4.599 4.350 0.000 0.000 0.295 207 T C 1.255 175.995 174.700 0.067 0.000 1.024 207 T CA 0.017 62.151 62.100 0.058 0.000 1.018 207 T CB 1.279 70.177 68.868 0.050 0.000 1.002 207 T HN 0.671 nan 8.240 nan 0.000 0.532 208 A N 0.749 123.614 122.820 0.076 0.000 1.940 208 A HA -0.046 4.274 4.320 0.000 0.000 0.219 208 A C 2.703 180.322 177.584 0.059 0.000 1.176 208 A CA 2.122 54.199 52.037 0.067 0.000 0.631 208 A CB -1.444 17.592 19.000 0.060 0.000 0.814 208 A HN 0.894 nan 8.150 nan 0.000 0.446 209 S N -0.458 115.273 115.700 0.052 0.000 2.368 209 S HA -0.171 4.299 4.470 0.000 0.000 0.225 209 S C 1.668 176.295 174.600 0.046 0.000 1.030 209 S CA 1.613 59.840 58.200 0.045 0.000 0.999 209 S CB -0.470 62.753 63.200 0.037 0.000 0.844 209 S HN 0.587 nan 8.310 nan 0.000 0.459 210 D N 0.919 121.346 120.400 0.044 0.000 2.144 210 D HA -0.036 4.604 4.640 0.000 0.000 0.200 210 D C 1.975 178.308 176.300 0.055 0.000 0.978 210 D CA 1.004 55.028 54.000 0.041 0.000 0.833 210 D CB -0.309 40.509 40.800 0.029 0.000 0.961 210 D HN 0.459 nan 8.370 nan 0.000 0.470 211 M N 0.288 119.932 119.600 0.073 0.000 2.117 211 M HA -0.131 4.349 4.480 0.000 0.000 0.262 211 M C 2.193 178.563 176.300 0.116 0.000 1.065 211 M CA 1.205 56.571 55.300 0.109 0.000 1.114 211 M CB -0.352 32.337 32.600 0.149 0.000 1.361 211 M HN -0.050 nan 8.290 nan 0.000 0.408 212 T N 0.089 114.698 114.554 0.091 0.000 2.708 212 T HA -0.130 4.220 4.350 0.000 0.000 0.266 212 T C 1.751 176.502 174.700 0.085 0.000 1.037 212 T CA 1.991 64.142 62.100 0.085 0.000 1.146 212 T CB -0.450 68.456 68.868 0.063 0.000 0.865 212 T HN 0.418 nan 8.240 nan 0.000 0.435 213 T N 1.462 116.056 114.554 0.067 0.000 2.788 213 T HA -0.098 4.252 4.350 0.000 0.000 0.268 213 T C 1.981 176.725 174.700 0.073 0.000 1.044 213 T CA 1.301 63.435 62.100 0.056 0.000 1.139 213 T CB -0.240 68.650 68.868 0.037 0.000 0.867 213 T HN 0.286 nan 8.240 nan 0.000 0.454 214 E N 0.531 120.779 120.200 0.080 0.000 2.072 214 E HA -0.013 4.337 4.350 0.000 0.000 0.191 214 E C 1.929 178.614 176.600 0.142 0.000 0.985 214 E CA 0.458 56.911 56.400 0.090 0.000 0.801 214 E CB -0.416 29.316 29.700 0.054 0.000 0.750 214 E HN 0.156 nan 8.360 nan 0.000 0.452 215 L N 0.879 122.191 121.223 0.149 0.000 2.046 215 L HA -0.112 4.228 4.340 0.000 0.000 0.208 215 L C 2.202 179.216 176.870 0.241 0.000 1.077 215 L CA 1.775 56.734 54.840 0.198 0.000 0.747 215 L CB -0.928 41.244 42.059 0.188 0.000 0.896 215 L HN 0.232 nan 8.230 nan 0.000 0.432 216 E N -1.001 119.313 120.200 0.190 0.000 2.077 216 E HA -0.188 4.162 4.350 0.000 0.000 0.193 216 E C 2.204 178.964 176.600 0.267 0.000 0.989 216 E CA 1.115 57.643 56.400 0.213 0.000 0.800 216 E CB 0.025 29.802 29.700 0.128 0.000 0.746 216 E HN 0.469 nan 8.360 nan 0.000 0.452 217 A N 0.207 123.134 122.820 0.179 0.000 1.930 217 A HA -0.161 4.159 4.320 0.000 0.000 0.217 217 A C 1.960 179.693 177.584 0.249 0.000 1.175 217 A CA 1.023 53.154 52.037 0.157 0.000 0.627 217 A CB -0.739 18.323 19.000 0.104 0.000 0.815 217 A HN 0.456 nan 8.150 nan 0.000 0.443 218 F N 0.990 121.024 119.950 0.140 0.000 2.171 218 F HA -0.047 4.480 4.527 0.000 0.000 0.300 218 F C 2.473 178.432 175.800 0.265 0.000 1.090 218 F CA 1.056 59.161 58.000 0.175 0.000 1.293 218 F CB -0.309 38.774 39.000 0.139 0.000 1.013 218 F HN 0.237 nan 8.300 nan 0.000 0.486 219 A N -1.161 121.820 122.820 0.269 0.000 2.019 219 A HA -0.213 4.107 4.320 0.000 0.000 0.219 219 A C 1.500 179.099 177.584 0.025 0.000 1.164 219 A CA 1.829 53.921 52.037 0.092 0.000 0.644 219 A CB -1.117 17.941 19.000 0.097 0.000 0.805 219 A HN 0.593 nan 8.150 nan 0.000 0.449 220 H N -0.751 118.349 119.070 0.050 0.000 2.539 220 H HA 0.175 4.731 4.556 0.000 0.000 0.269 220 H C 0.313 175.641 175.328 -0.001 0.000 0.980 220 H CA -0.096 55.969 56.048 0.029 0.000 1.152 220 H CB 0.196 29.975 29.762 0.029 0.000 1.407 220 H HN 0.159 nan 8.280 nan 0.000 0.564 221 R N 2.138 122.665 120.500 0.045 0.000 2.484 221 R HA -0.017 4.323 4.340 0.000 0.000 0.293 221 R C -1.659 174.568 176.300 -0.122 0.000 1.023 221 R CA -1.119 54.913 56.100 -0.113 0.000 1.037 221 R CB 0.125 30.191 30.300 -0.391 0.000 0.951 221 R HN 0.310 nan 8.270 nan 0.000 0.418 222 P HA -0.095 nan 4.420 nan 0.000 0.222 222 P C 0.203 177.444 177.300 -0.099 0.000 1.147 222 P CA 0.987 64.049 63.100 -0.064 0.000 0.790 222 P CB 0.415 32.090 31.700 -0.042 0.000 0.780 223 E N -1.075 119.010 120.200 -0.191 0.000 2.268 223 E HA -0.170 4.180 4.350 0.000 0.000 0.195 223 E C 2.005 178.497 176.600 -0.179 0.000 0.995 223 E CA 0.764 57.046 56.400 -0.197 0.000 0.836 223 E CB -0.690 28.865 29.700 -0.241 0.000 0.763 223 E HN 0.430 nan 8.360 nan 0.000 0.491 224 H N 0.475 119.478 119.070 -0.112 0.000 2.421 224 H HA -0.069 4.488 4.556 0.000 0.000 0.298 224 H C 1.928 177.221 175.328 -0.059 0.000 1.087 224 H CA 1.210 57.199 56.048 -0.099 0.000 1.330 224 H CB 0.027 29.700 29.762 -0.147 0.000 1.388 224 H HN 0.127 nan 8.280 nan 0.000 0.526 225 K N 0.983 121.415 120.400 0.053 0.000 2.103 225 K HA -0.101 4.219 4.320 0.000 0.000 0.207 225 K C 0.970 177.580 176.600 0.016 0.000 1.048 225 K CA 1.744 58.046 56.287 0.024 0.000 0.930 225 K CB 0.130 32.633 32.500 0.005 0.000 0.716 225 K HN 0.344 nan 8.250 nan 0.000 0.444 226 T N -1.470 113.085 114.554 0.002 0.000 3.264 226 T HA 0.201 4.551 4.350 0.000 0.000 0.257 226 T C 0.044 174.744 174.700 0.000 0.000 0.976 226 T CA -0.681 61.418 62.100 -0.003 0.000 0.908 226 T CB 0.527 69.385 68.868 -0.017 0.000 1.082 226 T HN -0.007 nan 8.240 nan 0.000 0.567 227 S N 1.013 116.729 115.700 0.026 0.000 2.638 227 S HA 0.512 4.982 4.470 0.000 0.000 0.302 227 S C -0.185 174.450 174.600 0.059 0.000 1.096 227 S CA -0.608 57.618 58.200 0.044 0.000 0.953 227 S CB 1.534 64.792 63.200 0.096 0.000 1.107 227 S HN 0.453 nan 8.310 nan 0.000 0.503 228 D N 0.239 120.676 120.400 0.063 0.000 2.433 228 D HA 0.254 4.894 4.640 0.000 0.000 0.211 228 D C 0.243 176.584 176.300 0.068 0.000 1.114 228 D CA 0.114 54.155 54.000 0.068 0.000 0.837 228 D CB 0.125 40.967 40.800 0.070 0.000 0.984 228 D HN 0.475 nan 8.370 nan 0.000 0.505 229 S N -2.479 113.293 115.700 0.120 0.000 2.643 229 S HA 0.608 5.078 4.470 0.000 0.000 0.266 229 S C -0.990 173.780 174.600 0.284 0.000 1.130 229 S CA -0.809 57.468 58.200 0.130 0.000 0.817 229 S CB 1.904 65.210 63.200 0.177 0.000 1.107 229 S HN 0.031 nan 8.310 nan 0.000 0.471 230 T N 0.146 114.791 114.554 0.152 0.000 2.853 230 T HA 0.699 5.049 4.350 0.000 0.000 0.311 230 T C -2.213 172.422 174.700 -0.108 0.000 1.307 230 T CA -0.454 61.778 62.100 0.220 0.000 1.019 230 T CB 0.895 69.927 68.868 0.273 0.000 1.264 230 T HN 0.499 nan 8.240 nan 0.000 0.497 231 F N 3.040 122.886 119.950 -0.175 0.000 2.520 231 F HA 0.701 5.228 4.527 0.000 0.000 0.322 231 F C -0.639 175.029 175.800 -0.221 0.000 1.103 231 F CA -0.984 56.863 58.000 -0.256 0.000 0.926 231 F CB 1.742 40.479 39.000 -0.438 0.000 1.154 231 F HN 0.194 nan 8.300 nan 0.000 0.453 232 L N 4.705 125.881 121.223 -0.079 0.000 2.356 232 L HA 0.618 4.958 4.340 0.000 0.000 0.277 232 L C -0.690 176.065 176.870 -0.192 0.000 0.996 232 L CA -0.835 53.868 54.840 -0.228 0.000 0.822 232 L CB 1.439 43.416 42.059 -0.136 0.000 1.256 232 L HN 0.249 nan 8.230 nan 0.000 0.413 233 V N 3.810 123.495 119.914 -0.382 0.000 2.448 233 V HA 0.538 4.658 4.120 0.000 0.000 0.295 233 V C -0.649 175.164 176.094 -0.469 0.000 1.025 233 V CA -0.533 61.618 62.300 -0.247 0.000 0.859 233 V CB 1.787 33.519 31.823 -0.152 0.000 0.988 233 V HN 0.415 nan 8.190 nan 0.000 0.431 234 F N 4.517 124.445 119.950 -0.037 0.000 2.493 234 F HA 0.751 5.278 4.527 0.000 0.000 0.329 234 F C 0.072 175.870 175.800 -0.004 0.000 1.126 234 F CA -0.595 57.391 58.000 -0.023 0.000 0.937 234 F CB 1.976 40.965 39.000 -0.018 0.000 1.146 234 F HN 0.245 nan 8.300 nan 0.000 0.442 235 M N 3.591 123.283 119.600 0.154 0.000 2.165 235 M HA 0.537 5.017 4.480 0.000 0.000 0.283 235 M C -0.599 175.792 176.300 0.152 0.000 0.978 235 M CA -0.256 55.114 55.300 0.116 0.000 0.948 235 M CB 2.217 34.853 32.600 0.060 0.000 1.599 235 M HN 0.626 nan 8.290 nan 0.000 0.450 236 S N 0.354 116.156 115.700 0.169 0.000 2.683 236 S HA 0.398 4.868 4.470 0.000 0.000 0.269 236 S C -1.711 172.995 174.600 0.177 0.000 1.165 236 S CA -0.705 57.659 58.200 0.273 0.000 0.840 236 S CB 1.163 64.546 63.200 0.306 0.000 1.169 236 S HN 0.840 nan 8.310 nan 0.000 0.490 237 H N -0.485 118.614 119.070 0.047 0.000 2.771 237 H HA 0.554 5.110 4.556 0.000 0.000 0.364 237 H C 0.336 175.601 175.328 -0.104 0.000 1.133 237 H CA 1.629 57.594 56.048 -0.138 0.000 1.423 237 H CB 0.774 30.286 29.762 -0.416 0.000 1.425 237 H HN 0.801 nan 8.280 nan 0.000 0.606 238 G N 2.948 111.579 108.800 -0.281 0.000 2.690 238 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 238 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 238 G C -1.221 173.594 174.900 -0.142 0.000 1.399 238 G CA -0.482 44.528 45.100 -0.150 0.000 0.890 238 G HN 0.830 nan 8.290 nan 0.000 0.485 239 I N -1.951 118.565 120.570 -0.091 0.000 3.445 239 I HA 0.725 4.895 4.170 0.000 0.000 0.303 239 I C 1.490 177.576 176.117 -0.051 0.000 1.129 239 I CA -1.347 59.922 61.300 -0.052 0.000 0.989 239 I CB 1.875 39.866 38.000 -0.015 0.000 1.314 239 I HN 0.492 nan 8.210 nan 0.000 0.488 240 R N 1.074 121.556 120.500 -0.031 0.000 2.105 240 R HA -0.146 4.194 4.340 0.000 0.000 0.239 240 R C 1.605 177.885 176.300 -0.033 0.000 1.135 240 R CA 2.149 58.231 56.100 -0.030 0.000 0.967 240 R CB -0.563 29.726 30.300 -0.019 0.000 0.861 240 R HN 0.777 nan 8.270 nan 0.000 0.442 241 E N -1.087 119.096 120.200 -0.028 0.000 2.150 241 E HA 0.165 4.515 4.350 0.000 0.000 0.193 241 E C 0.730 177.304 176.600 -0.043 0.000 0.985 241 E CA 1.193 57.576 56.400 -0.028 0.000 0.814 241 E CB 0.183 29.876 29.700 -0.012 0.000 0.752 241 E HN 0.539 nan 8.360 nan 0.000 0.466 242 G N -1.085 107.680 108.800 -0.058 0.000 2.455 242 G HA2 0.160 4.120 3.960 0.000 0.000 0.223 242 G HA3 0.160 4.120 3.960 0.000 0.000 0.223 242 G C -1.382 173.467 174.900 -0.084 0.000 1.226 242 G CA -0.808 44.249 45.100 -0.071 0.000 0.948 242 G HN -0.006 nan 8.290 nan 0.000 0.478 243 I N 0.895 121.416 120.570 -0.082 0.000 2.353 243 I HA 0.382 4.552 4.170 0.000 0.000 0.293 243 I C 0.233 176.326 176.117 -0.040 0.000 0.992 243 I CA -0.643 60.625 61.300 -0.052 0.000 1.268 243 I CB 1.508 39.482 38.000 -0.045 0.000 1.387 243 I HN 0.450 nan 8.210 nan 0.000 0.478 244 C N 5.253 124.538 119.300 -0.025 0.000 2.514 244 C HA 0.486 4.946 4.460 0.000 0.000 0.392 244 C C 1.210 176.313 174.990 0.189 0.000 1.294 244 C CA -0.553 58.446 59.018 -0.031 0.000 1.957 244 C CB -0.352 27.321 27.740 -0.111 0.000 2.541 244 C HN 0.943 nan 8.230 nan 0.000 0.569 245 G N 2.075 110.986 108.800 0.185 0.000 2.580 245 G HA2 0.330 4.290 3.960 0.000 0.000 0.278 245 G HA3 0.330 4.290 3.960 0.000 0.000 0.278 245 G C 0.840 175.931 174.900 0.317 0.000 1.212 245 G CA -0.475 44.751 45.100 0.210 0.000 0.939 245 G HN 0.915 nan 8.290 nan 0.000 0.513 246 K N -0.792 119.704 120.400 0.160 0.000 2.209 246 K HA -0.019 4.301 4.320 0.000 0.000 0.204 246 K C 1.461 178.192 176.600 0.218 0.000 1.048 246 K CA 1.262 57.606 56.287 0.095 0.000 0.940 246 K CB 0.018 32.464 32.500 -0.092 0.000 0.729 246 K HN 0.349 nan 8.250 nan 0.000 0.451 247 K N 0.613 121.119 120.400 0.177 0.000 2.387 247 K HA 0.028 4.348 4.320 0.000 0.000 0.198 247 K C -0.353 176.329 176.600 0.137 0.000 1.022 247 K CA -0.266 56.099 56.287 0.131 0.000 1.128 247 K CB 0.062 32.609 32.500 0.078 0.000 0.853 247 K HN 0.257 nan 8.250 nan 0.000 0.523 248 H N 1.436 120.572 119.070 0.110 0.000 2.964 248 H HA 0.052 4.608 4.556 0.000 0.000 0.328 248 H C -0.212 175.118 175.328 0.003 0.000 1.030 248 H CA 0.143 56.223 56.048 0.053 0.000 1.445 248 H CB 0.524 30.316 29.762 0.050 0.000 1.449 248 H HN 0.083 nan 8.280 nan 0.000 0.581 249 S N 2.086 117.382 115.700 -0.674 0.000 2.651 249 S HA 0.177 4.647 4.470 0.000 0.000 0.279 249 S C 0.751 174.977 174.600 -0.624 0.000 1.148 249 S CA -0.742 57.135 58.200 -0.538 0.000 0.837 249 S CB 1.689 64.754 63.200 -0.226 0.000 1.138 249 S HN 0.824 nan 8.310 nan 0.000 0.478 250 E N 0.080 120.085 120.200 -0.326 0.000 2.150 250 E HA -0.168 4.182 4.350 0.000 0.000 0.193 250 E C 1.547 178.077 176.600 -0.117 0.000 0.985 250 E CA 1.305 57.602 56.400 -0.172 0.000 0.814 250 E CB -0.085 29.567 29.700 -0.079 0.000 0.752 250 E HN 0.692 nan 8.360 nan 0.000 0.466 251 Q N -0.575 119.157 119.800 -0.114 0.000 2.062 251 Q HA 0.002 4.342 4.340 0.000 0.000 0.196 251 Q C 0.286 176.247 176.000 -0.066 0.000 0.967 251 Q CA 0.776 56.537 55.803 -0.070 0.000 0.832 251 Q CB 0.526 29.230 28.738 -0.057 0.000 0.899 251 Q HN 0.022 nan 8.270 nan 0.000 0.442 252 V N 2.493 122.350 119.914 -0.094 0.000 2.289 252 V HA 0.318 4.438 4.120 0.000 0.000 0.272 252 V C -2.490 173.555 176.094 -0.082 0.000 1.026 252 V CA -1.954 60.309 62.300 -0.061 0.000 0.807 252 V CB 0.822 32.622 31.823 -0.038 0.000 1.044 252 V HN 0.028 nan 8.190 nan 0.000 0.443 253 P HA 0.229 nan 4.420 nan 0.000 0.268 253 P C -0.632 176.785 177.300 0.195 0.000 1.205 253 P CA 0.106 63.274 63.100 0.113 0.000 0.771 253 P CB 0.627 32.418 31.700 0.152 0.000 0.858 254 D N 3.446 124.085 120.400 0.397 0.000 2.378 254 D HA 0.301 4.941 4.640 0.000 0.000 0.265 254 D C -1.193 175.204 176.300 0.162 0.000 1.229 254 D CA -0.154 53.981 54.000 0.225 0.000 0.914 254 D CB -0.105 40.817 40.800 0.202 0.000 1.140 254 D HN -0.003 nan 8.370 nan 0.000 0.516 255 I N 2.901 123.526 120.570 0.090 0.000 2.509 255 I HA 0.385 4.555 4.170 0.000 0.000 0.293 255 I C -0.589 175.534 176.117 0.009 0.000 1.020 255 I CA -1.049 60.260 61.300 0.014 0.000 1.088 255 I CB 1.613 39.609 38.000 -0.006 0.000 1.267 255 I HN 0.309 nan 8.210 nan 0.000 0.430 256 L N 6.450 127.664 121.223 -0.014 0.000 2.272 256 L HA 0.417 4.757 4.340 0.000 0.000 0.289 256 L C -0.048 176.778 176.870 -0.073 0.000 1.032 256 L CA 0.007 54.826 54.840 -0.036 0.000 0.810 256 L CB 1.021 43.054 42.059 -0.043 0.000 1.205 256 L HN 0.554 nan 8.230 nan 0.000 0.422 257 Q N 2.869 122.634 119.800 -0.058 0.000 2.299 257 Q HA 0.137 4.477 4.340 0.000 0.000 0.246 257 Q C 0.761 176.713 176.000 -0.079 0.000 0.935 257 Q CA -0.522 55.244 55.803 -0.062 0.000 0.887 257 Q CB 1.760 30.477 28.738 -0.036 0.000 1.223 257 Q HN 0.741 nan 8.270 nan 0.000 0.439 258 L N 3.098 124.277 121.223 -0.072 0.000 2.127 258 L HA -0.240 4.101 4.340 0.000 0.000 0.211 258 L C 1.736 178.658 176.870 0.087 0.000 1.089 258 L CA 1.929 56.757 54.840 -0.020 0.000 0.757 258 L CB -0.696 41.364 42.059 0.002 0.000 0.899 258 L HN 0.773 nan 8.230 nan 0.000 0.434 259 N N -0.362 118.340 118.700 0.004 0.000 2.149 259 N HA -0.233 4.507 4.740 0.000 0.000 0.188 259 N C 1.736 177.289 175.510 0.071 0.000 1.019 259 N CA 1.500 54.552 53.050 0.004 0.000 0.857 259 N CB 0.067 38.530 38.487 -0.041 0.000 0.997 259 N HN 0.528 nan 8.380 nan 0.000 0.426 260 A N 1.182 124.026 122.820 0.039 0.000 1.930 260 A HA -0.048 4.272 4.320 0.000 0.000 0.217 260 A C 2.273 179.893 177.584 0.060 0.000 1.175 260 A CA 0.728 52.789 52.037 0.041 0.000 0.627 260 A CB -0.493 18.515 19.000 0.014 0.000 0.815 260 A HN 0.337 nan 8.150 nan 0.000 0.443 261 I N -1.780 118.812 120.570 0.037 0.000 2.179 261 I HA -0.264 3.906 4.170 0.000 0.000 0.242 261 I C 2.282 178.424 176.117 0.042 0.000 1.088 261 I CA 1.474 62.778 61.300 0.007 0.000 1.357 261 I CB -0.461 37.445 38.000 -0.156 0.000 1.051 261 I HN 0.291 nan 8.210 nan 0.000 0.409 262 F N 1.297 121.229 119.950 -0.031 0.000 2.095 262 F HA -0.228 4.299 4.527 0.000 0.000 0.298 262 F C 2.327 178.124 175.800 -0.005 0.000 1.104 262 F CA 1.948 59.938 58.000 -0.017 0.000 1.232 262 F CB -0.980 38.004 39.000 -0.027 0.000 0.987 262 F HN 0.107 nan 8.300 nan 0.000 0.475 263 N N -0.250 118.563 118.700 0.188 0.000 2.104 263 N HA -0.221 4.519 4.740 0.000 0.000 0.190 263 N C 1.786 177.342 175.510 0.075 0.000 1.024 263 N CA 1.417 54.531 53.050 0.107 0.000 0.853 263 N CB -0.273 38.261 38.487 0.078 0.000 1.008 263 N HN 0.263 nan 8.380 nan 0.000 0.424 264 M N 0.038 119.683 119.600 0.075 0.000 2.394 264 M HA -0.031 4.449 4.480 0.000 0.000 0.264 264 M C 0.893 177.225 176.300 0.053 0.000 1.073 264 M CA 0.751 56.096 55.300 0.074 0.000 1.111 264 M CB 0.323 32.981 32.600 0.097 0.000 1.401 264 M HN 0.160 nan 8.290 nan 0.000 0.448 265 L N -0.071 121.166 121.223 0.024 0.000 2.693 265 L HA 0.164 4.504 4.340 0.000 0.000 0.235 265 L C 0.801 177.646 176.870 -0.041 0.000 1.127 265 L CA 0.266 55.093 54.840 -0.023 0.000 0.914 265 L CB -1.229 40.792 42.059 -0.064 0.000 1.193 265 L HN 0.431 nan 8.230 nan 0.000 0.502 266 N N -1.523 117.177 118.700 0.000 0.000 2.285 266 N HA -0.029 4.712 4.740 0.000 0.000 0.262 266 N C 0.686 176.190 175.510 -0.009 0.000 1.299 266 N CA 0.066 53.123 53.050 0.012 0.000 0.930 266 N CB 0.639 39.158 38.487 0.054 0.000 1.157 266 N HN -0.199 nan 8.380 nan 0.000 0.532 267 T N -0.730 113.824 114.554 -0.000 0.000 2.867 267 T HA -0.146 4.204 4.350 0.000 0.000 0.268 267 T C 1.696 176.389 174.700 -0.012 0.000 1.057 267 T CA 1.040 63.134 62.100 -0.009 0.000 1.136 267 T CB -0.214 68.656 68.868 0.002 0.000 0.874 267 T HN 0.551 nan 8.240 nan 0.000 0.466 268 K N 1.262 121.661 120.400 -0.001 0.000 2.025 268 K HA -0.054 4.266 4.320 0.000 0.000 0.207 268 K C 1.734 178.327 176.600 -0.011 0.000 1.049 268 K CA 1.580 57.867 56.287 -0.001 0.000 0.933 268 K CB -0.102 32.404 32.500 0.011 0.000 0.714 268 K HN 0.314 nan 8.250 nan 0.000 0.438 269 N N -1.271 117.424 118.700 -0.009 0.000 2.392 269 N HA 0.008 4.748 4.740 0.000 0.000 0.177 269 N C -0.342 175.126 175.510 -0.070 0.000 1.066 269 N CA 0.120 53.161 53.050 -0.015 0.000 0.895 269 N CB 0.718 39.220 38.487 0.024 0.000 0.988 269 N HN 0.067 nan 8.380 nan 0.000 0.457 270 C N 1.712 120.969 119.300 -0.073 0.000 3.445 270 C HA 0.376 4.836 4.460 0.000 0.000 0.213 270 C C -1.686 173.246 174.990 -0.097 0.000 1.319 270 C CA -1.708 57.241 59.018 -0.115 0.000 1.402 270 C CB 0.087 27.755 27.740 -0.121 0.000 1.819 270 C HN 0.235 nan 8.230 nan 0.000 0.491 271 P HA -0.073 nan 4.420 nan 0.000 0.220 271 P C 1.467 178.738 177.300 -0.049 0.000 1.148 271 P CA 1.280 64.347 63.100 -0.054 0.000 0.803 271 P CB 0.196 31.869 31.700 -0.046 0.000 0.782 272 S N -0.275 115.388 115.700 -0.061 0.000 2.442 272 S HA 0.002 4.473 4.470 0.000 0.000 0.236 272 S C 1.612 176.188 174.600 -0.040 0.000 1.007 272 S CA 0.759 58.939 58.200 -0.033 0.000 0.965 272 S CB -0.614 62.584 63.200 -0.004 0.000 0.773 272 S HN 0.204 nan 8.310 nan 0.000 0.504 273 L N 0.847 122.015 121.223 -0.091 0.000 2.700 273 L HA 0.234 4.574 4.340 0.000 0.000 0.234 273 L C 0.685 177.522 176.870 -0.056 0.000 1.156 273 L CA -0.163 54.617 54.840 -0.100 0.000 0.946 273 L CB -0.015 41.925 42.059 -0.199 0.000 1.216 273 L HN 0.098 nan 8.230 nan 0.000 0.493 274 K N 1.396 121.778 120.400 -0.031 0.000 2.511 274 K HA -0.129 4.191 4.320 0.000 0.000 0.280 274 K C 0.018 176.631 176.600 0.022 0.000 1.008 274 K CA 0.565 56.850 56.287 -0.003 0.000 1.050 274 K CB 0.316 32.817 32.500 0.002 0.000 0.889 274 K HN 0.129 nan 8.250 nan 0.000 0.484 275 D N 1.501 121.929 120.400 0.047 0.000 3.046 275 D HA -0.163 4.477 4.640 0.000 0.000 0.210 275 D C -0.986 175.395 176.300 0.134 0.000 1.124 275 D CA 1.315 55.380 54.000 0.108 0.000 0.986 275 D CB -0.621 40.238 40.800 0.099 0.000 1.118 275 D HN 0.594 nan 8.370 nan 0.000 0.416 276 K N 0.342 120.751 120.400 0.016 0.000 2.221 276 K HA 0.495 4.815 4.320 0.000 0.000 0.258 276 K C -2.650 173.800 176.600 -0.250 0.000 0.944 276 K CA -1.772 54.464 56.287 -0.086 0.000 0.823 276 K CB 1.917 34.393 32.500 -0.041 0.000 1.113 276 K HN -0.202 nan 8.250 nan 0.000 0.431 277 P HA 0.014 nan 4.420 nan 0.000 0.267 277 P C -1.269 175.826 177.300 -0.341 0.000 1.209 277 P CA -0.061 62.709 63.100 -0.549 0.000 0.763 277 P CB 0.389 31.672 31.700 -0.695 0.000 0.816 278 K N 2.288 122.505 120.400 -0.306 0.000 2.449 278 K HA 0.405 4.725 4.320 0.000 0.000 0.257 278 K C -0.998 175.386 176.600 -0.360 0.000 0.989 278 K CA -0.751 55.359 56.287 -0.296 0.000 0.916 278 K CB 1.381 33.740 32.500 -0.235 0.000 1.136 278 K HN 0.132 nan 8.250 nan 0.000 0.439 279 V N 5.320 124.926 119.914 -0.513 0.000 2.364 279 V HA 0.364 4.484 4.120 0.000 0.000 0.272 279 V C -0.047 175.855 176.094 -0.319 0.000 1.036 279 V CA -0.669 61.316 62.300 -0.524 0.000 0.880 279 V CB 0.766 31.982 31.823 -1.012 0.000 0.991 279 V HN 0.630 nan 8.190 nan 0.000 0.460 280 I N 6.157 126.619 120.570 -0.180 0.000 2.339 280 I HA 0.442 4.613 4.170 0.000 0.000 0.290 280 I C -0.637 175.505 176.117 0.042 0.000 0.994 280 I CA -0.361 60.911 61.300 -0.046 0.000 1.191 280 I CB 1.477 39.419 38.000 -0.096 0.000 1.343 280 I HN 0.332 nan 8.210 nan 0.000 0.458 281 I N 7.694 128.327 120.570 0.105 0.000 2.378 281 I HA 0.458 4.628 4.170 0.000 0.000 0.291 281 I C -0.210 176.004 176.117 0.161 0.000 0.992 281 I CA -0.567 60.798 61.300 0.109 0.000 1.154 281 I CB 1.511 39.566 38.000 0.093 0.000 1.315 281 I HN 0.431 nan 8.210 nan 0.000 0.448 282 I N 5.416 126.059 120.570 0.122 0.000 2.439 282 I HA 0.229 4.399 4.170 0.000 0.000 0.285 282 I C -0.240 175.921 176.117 0.072 0.000 1.021 282 I CA -0.748 60.627 61.300 0.125 0.000 1.091 282 I CB 1.864 39.909 38.000 0.076 0.000 1.242 282 I HN 0.454 nan 8.210 nan 0.000 0.439 283 Q N 6.321 126.166 119.800 0.075 0.000 2.360 283 Q HA 0.833 5.173 4.340 0.000 0.000 0.254 283 Q C -1.138 174.881 176.000 0.032 0.000 0.975 283 Q CA -0.284 55.544 55.803 0.041 0.000 0.912 283 Q CB 1.451 30.212 28.738 0.039 0.000 1.212 283 Q HN 0.791 nan 8.270 nan 0.000 0.452 284 A N 2.586 125.401 122.820 -0.008 0.000 2.581 284 A HA 0.455 4.775 4.320 0.000 0.000 0.294 284 A C -0.896 176.634 177.584 -0.091 0.000 1.035 284 A CA -0.779 51.226 52.037 -0.053 0.000 0.684 284 A CB 0.289 19.267 19.000 -0.037 0.000 1.282 284 A HN 0.735 nan 8.150 nan 0.000 0.417 285 C N 0.405 119.604 119.300 -0.167 0.000 2.700 285 C HA 0.422 4.882 4.460 0.000 0.000 0.397 285 C C 1.602 176.520 174.990 -0.119 0.000 1.301 285 C CA 0.090 59.012 59.018 -0.160 0.000 2.219 285 C CB -0.153 27.443 27.740 -0.241 0.000 2.699 285 C HN 0.800 nan 8.230 nan 0.000 0.669 286 R N 0.976 121.424 120.500 -0.086 0.000 2.629 286 R HA 0.423 4.764 4.340 0.000 0.000 0.386 286 R C 0.425 176.693 176.300 -0.053 0.000 1.071 286 R CA 0.286 56.347 56.100 -0.064 0.000 1.104 286 R CB 0.531 30.802 30.300 -0.049 0.000 1.370 286 R HN 1.010 nan 8.270 nan 0.000 0.574 287 G N -0.069 108.696 108.800 -0.058 0.000 2.356 287 G HA2 -0.097 3.863 3.960 0.000 0.000 0.288 287 G HA3 -0.097 3.863 3.960 0.000 0.000 0.288 287 G C -1.062 173.816 174.900 -0.038 0.000 1.302 287 G CA -0.666 44.412 45.100 -0.037 0.000 0.887 287 G HN -0.001 nan 8.290 nan 0.000 0.521 288 D N -0.039 120.350 120.400 -0.019 0.000 2.367 288 D HA 0.179 4.819 4.640 0.000 0.000 0.207 288 D C 1.119 177.410 176.300 -0.015 0.000 1.034 288 D CA 0.579 54.571 54.000 -0.012 0.000 0.861 288 D CB 0.503 41.306 40.800 0.005 0.000 0.943 288 D HN 0.252 nan 8.370 nan 0.000 0.515 289 S N 1.744 117.433 115.700 -0.019 0.000 2.564 289 S HA 0.154 4.624 4.470 0.000 0.000 0.278 289 S C -1.286 173.296 174.600 -0.029 0.000 1.333 289 S CA -0.902 57.287 58.200 -0.019 0.000 1.048 289 S CB 1.554 64.743 63.200 -0.019 0.000 0.900 289 S HN 0.051 nan 8.310 nan 0.000 0.505 290 P HA 0.133 nan 4.420 nan 0.000 0.230 290 P C 0.873 178.137 177.300 -0.061 0.000 1.158 290 P CA 0.717 63.790 63.100 -0.045 0.000 0.769 290 P CB -0.166 31.505 31.700 -0.049 0.000 0.807 291 G N -0.557 108.209 108.800 -0.057 0.000 2.147 291 G HA2 -0.130 3.830 3.960 0.000 0.000 0.244 291 G HA3 -0.130 3.830 3.960 0.000 0.000 0.244 291 G C 0.115 174.967 174.900 -0.080 0.000 1.005 291 G CA 0.132 45.197 45.100 -0.059 0.000 0.713 291 G HN 0.562 nan 8.290 nan 0.000 0.515 292 V N -3.504 116.344 119.914 -0.111 0.000 3.001 292 V HA 0.954 5.074 4.120 0.000 0.000 0.314 292 V C -0.038 175.947 176.094 -0.182 0.000 1.099 292 V CA -0.829 61.368 62.300 -0.170 0.000 0.989 292 V CB 2.160 33.817 31.823 -0.278 0.000 1.040 292 V HN 1.177 nan 8.190 nan 0.000 0.434 293 V N 1.442 121.242 119.914 -0.190 0.000 3.049 293 V HA 0.681 4.801 4.120 0.000 0.000 0.309 293 V C -1.641 174.382 176.094 -0.118 0.000 1.148 293 V CA -0.681 61.548 62.300 -0.117 0.000 0.990 293 V CB 2.378 34.208 31.823 0.012 0.000 1.039 293 V HN 1.003 nan 8.190 nan 0.000 0.430 294 W N 5.283 126.638 121.300 0.092 0.000 2.313 294 W HA 0.673 5.333 4.660 0.000 0.000 0.328 294 W C -0.342 176.283 176.519 0.176 0.000 1.197 294 W CA -0.276 57.115 57.345 0.077 0.000 1.235 294 W CB 1.202 30.664 29.460 0.003 0.000 1.158 294 W HN 0.595 nan 8.180 nan 0.000 0.578 295 F N 0.473 120.582 119.950 0.265 0.000 2.613 295 F HA 0.699 5.226 4.527 0.000 0.000 0.310 295 F C -0.851 175.032 175.800 0.139 0.000 1.085 295 F CA -2.098 55.994 58.000 0.153 0.000 0.945 295 F CB 1.091 40.143 39.000 0.087 0.000 1.298 295 F HN 0.374 nan 8.300 nan 0.000 0.455 296 K N 0.748 121.229 120.400 0.134 0.000 2.123 296 K HA 0.535 4.855 4.320 0.000 0.000 0.248 296 K C -1.086 175.597 176.600 0.138 0.000 0.969 296 K CA -0.808 55.487 56.287 0.014 0.000 0.882 296 K CB 1.381 33.898 32.500 0.027 0.000 1.080 296 K HN 0.564 nan 8.250 nan 0.000 0.441 297 D N 0.000 120.435 120.400 0.059 0.000 6.856 297 D HA 0.000 4.640 4.640 0.000 0.000 0.175 297 D CA 0.000 54.068 54.000 0.113 0.000 0.868 297 D CB 0.000 40.835 40.800 0.058 0.000 0.688 297 D HN 0.000 nan 8.370 nan 0.000 0.683