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 2at1_1_B DATA FIRST_RESID 8 DATA SEQUENCE GVEAIKRGTV IDHIPAQIGF KLLSLFKLTE TDQRITIGLN LPSGEMGRKD DATA SEQUENCE LIKIENTFLS EDQVDQLALY APQATVNRID NYEVVGKSRP SLPERIDNVL DATA SEQUENCE VCPNSNCISH AEPVSSSFAV RKRANDIALK CKYCEKEFSH NVVLAN 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 8 G C 0.000 174.902 174.900 0.003 0.000 0.946 8 G CA 0.000 45.103 45.100 0.006 0.000 0.502 9 V N -0.871 119.044 119.914 0.000 0.000 0.720 9 V HA -0.210 3.910 4.120 -0.000 0.000 0.096 9 V C 0.172 176.264 176.094 -0.003 0.000 0.766 9 V CA 0.670 62.968 62.300 -0.005 0.000 3.094 9 V CB -0.789 31.028 31.823 -0.011 0.000 0.224 9 V HN 0.761 nan 8.190 nan 0.000 0.065 10 E N -0.360 119.834 120.200 -0.010 0.000 2.367 10 E HA 0.719 5.069 4.350 -0.000 0.000 0.273 10 E C -0.236 176.359 176.600 -0.008 0.000 0.903 10 E CA -0.033 56.363 56.400 -0.006 0.000 0.764 10 E CB 2.150 31.841 29.700 -0.015 0.000 1.252 10 E HN 1.258 nan 8.360 nan 0.000 0.446 11 A N 2.801 125.633 122.820 0.020 0.000 2.440 11 A HA 0.486 4.806 4.320 -0.000 0.000 0.251 11 A C -0.008 177.538 177.584 -0.065 0.000 1.089 11 A CA -0.144 51.921 52.037 0.047 0.000 0.779 11 A CB -0.039 19.076 19.000 0.192 0.000 1.022 11 A HN 0.525 nan 8.150 nan 0.000 0.492 12 I N 1.882 122.305 120.570 -0.245 0.000 2.499 12 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 12 I C 0.569 176.213 176.117 -0.789 0.000 1.048 12 I CA -0.814 60.271 61.300 -0.358 0.000 1.062 12 I CB 1.875 39.729 38.000 -0.243 0.000 1.238 12 I HN 0.746 nan 8.210 nan 0.000 0.426 13 K N 6.900 126.924 120.400 -0.626 0.000 1.965 13 K HA 0.044 4.364 4.320 -0.000 0.000 0.218 13 K C 0.371 176.729 176.600 -0.403 0.000 1.048 13 K CA 1.637 57.577 56.287 -0.578 0.000 0.960 13 K CB 0.049 32.444 32.500 -0.175 0.000 0.732 13 K HN 0.722 nan 8.250 nan 0.000 0.444 14 R N -1.454 118.886 120.500 -0.266 0.000 2.626 14 R HA 0.451 4.791 4.340 -0.000 0.000 0.274 14 R C -0.782 175.306 176.300 -0.353 0.000 1.031 14 R CA 0.048 56.014 56.100 -0.224 0.000 0.898 14 R CB 1.670 31.916 30.300 -0.090 0.000 1.222 14 R HN 0.599 nan 8.270 nan 0.000 0.455 15 G N 0.842 109.307 108.800 -0.557 0.000 2.451 15 G HA2 0.026 3.986 3.960 -0.000 0.000 0.083 15 G HA3 0.026 3.986 3.960 -0.000 0.000 0.083 15 G C -1.424 173.019 174.900 -0.762 0.000 1.107 15 G CA -0.338 44.228 45.100 -0.890 0.000 1.117 15 G HN 0.542 nan 8.290 nan 0.000 0.454 16 T N 0.021 114.311 114.554 -0.440 0.000 2.916 16 T HA 0.624 4.974 4.350 -0.000 0.000 0.298 16 T C -1.175 173.429 174.700 -0.160 0.000 1.031 16 T CA -0.271 61.691 62.100 -0.229 0.000 0.993 16 T CB 2.191 70.965 68.868 -0.157 0.000 1.045 16 T HN 0.938 nan 8.240 nan 0.000 0.454 17 V N 4.094 123.940 119.914 -0.113 0.000 2.409 17 V HA 0.435 4.555 4.120 -0.000 0.000 0.290 17 V C -0.777 175.271 176.094 -0.076 0.000 1.017 17 V CA -0.804 61.439 62.300 -0.095 0.000 0.841 17 V CB 1.165 32.929 31.823 -0.097 0.000 1.003 17 V HN 0.754 nan 8.190 nan 0.000 0.426 18 I N 4.580 125.113 120.570 -0.063 0.000 2.337 18 I HA 0.387 4.557 4.170 -0.000 0.000 0.291 18 I C 0.155 176.234 176.117 -0.062 0.000 1.046 18 I CA 0.250 61.520 61.300 -0.050 0.000 1.324 18 I CB 0.903 38.883 38.000 -0.032 0.000 1.409 18 I HN 0.734 nan 8.210 nan 0.000 0.494 19 D N 3.841 124.182 120.400 -0.098 0.000 2.299 19 D HA 0.450 5.090 4.640 -0.000 0.000 0.243 19 D C -0.126 176.085 176.300 -0.148 0.000 0.982 19 D CA -0.396 53.493 54.000 -0.185 0.000 0.924 19 D CB 0.674 41.282 40.800 -0.319 0.000 1.238 19 D HN 0.635 nan 8.370 nan 0.000 0.484 20 H N -0.504 118.573 119.070 0.012 0.000 2.941 20 H HA -0.142 4.414 4.556 -0.000 0.000 0.279 20 H C -0.588 174.755 175.328 0.024 0.000 1.247 20 H CA 0.068 56.126 56.048 0.017 0.000 1.129 20 H CB -1.520 28.250 29.762 0.014 0.000 1.313 20 H HN 0.264 nan 8.280 nan 0.000 0.384 21 I N 1.660 122.293 120.570 0.104 0.000 2.416 21 I HA 0.140 4.310 4.170 -0.000 0.000 0.288 21 I C -1.776 174.398 176.117 0.094 0.000 1.051 21 I CA -1.822 59.533 61.300 0.092 0.000 1.375 21 I CB 0.367 38.411 38.000 0.073 0.000 1.407 21 I HN -0.086 nan 8.210 nan 0.000 0.516 22 P HA -0.052 nan 4.420 nan 0.000 0.260 22 P C -0.538 176.808 177.300 0.075 0.000 1.172 22 P CA 0.067 63.214 63.100 0.079 0.000 0.760 22 P CB 0.340 32.087 31.700 0.077 0.000 0.773 23 A N 4.448 127.306 122.820 0.063 0.000 2.563 23 A HA 0.021 4.341 4.320 -0.000 0.000 0.256 23 A C 0.980 178.598 177.584 0.056 0.000 1.056 23 A CA 0.846 52.915 52.037 0.054 0.000 0.775 23 A CB -0.711 18.314 19.000 0.040 0.000 0.973 23 A HN 0.625 nan 8.150 nan 0.000 0.516 24 Q N 0.523 120.362 119.800 0.065 0.000 5.631 24 Q HA -0.142 4.198 4.340 -0.000 0.000 0.274 24 Q C 0.679 176.742 176.000 0.105 0.000 0.816 24 Q CA 1.447 57.292 55.803 0.071 0.000 0.916 24 Q CB -1.660 27.113 28.738 0.058 0.000 0.542 24 Q HN 0.771 nan 8.270 nan 0.000 1.078 25 I N -0.824 119.810 120.570 0.108 0.000 3.854 25 I HA 0.161 4.330 4.170 -0.000 0.000 0.312 25 I C 2.011 178.193 176.117 0.109 0.000 1.273 25 I CA 0.769 62.140 61.300 0.119 0.000 1.298 25 I CB 0.076 38.159 38.000 0.138 0.000 1.071 25 I HN 0.302 nan 8.210 nan 0.000 0.428 26 G N 1.582 110.450 108.800 0.112 0.000 2.469 26 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.219 26 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.219 26 G C 1.585 176.556 174.900 0.118 0.000 1.150 26 G CA 0.775 45.936 45.100 0.101 0.000 0.763 26 G HN 0.396 nan 8.290 nan 0.000 0.561 27 F N 1.535 121.486 119.950 0.002 0.000 2.206 27 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 27 F C 2.643 178.426 175.800 -0.029 0.000 1.090 27 F CA 1.369 59.363 58.000 -0.011 0.000 1.323 27 F CB 0.054 39.047 39.000 -0.011 0.000 1.028 27 F HN 0.036 nan 8.300 nan 0.000 0.492 28 K N 0.380 120.792 120.400 0.021 0.000 2.147 28 K HA -0.128 4.191 4.320 -0.000 0.000 0.205 28 K C 1.971 178.432 176.600 -0.231 0.000 1.049 28 K CA 1.509 57.727 56.287 -0.115 0.000 0.936 28 K CB -0.269 32.211 32.500 -0.032 0.000 0.722 28 K HN 0.390 nan 8.250 nan 0.000 0.446 29 L N 0.121 121.272 121.223 -0.120 0.000 2.102 29 L HA -0.099 4.241 4.340 -0.000 0.000 0.202 29 L C 2.127 178.976 176.870 -0.036 0.000 1.076 29 L CA 0.358 55.186 54.840 -0.020 0.000 0.761 29 L CB -0.333 41.776 42.059 0.083 0.000 0.921 29 L HN 0.063 nan 8.230 nan 0.000 0.444 30 L N 0.100 121.259 121.223 -0.108 0.000 2.349 30 L HA -0.177 4.163 4.340 -0.000 0.000 0.220 30 L C 2.666 179.406 176.870 -0.217 0.000 1.130 30 L CA 1.687 56.451 54.840 -0.128 0.000 0.791 30 L CB -0.562 41.423 42.059 -0.123 0.000 0.918 30 L HN 0.343 nan 8.230 nan 0.000 0.444 31 S N -1.977 113.511 115.700 -0.354 0.000 2.371 31 S HA -0.070 4.399 4.470 -0.000 0.000 0.219 31 S C 1.966 176.374 174.600 -0.320 0.000 1.040 31 S CA 0.383 58.363 58.200 -0.367 0.000 0.958 31 S CB -0.830 62.063 63.200 -0.511 0.000 0.860 31 S HN 0.280 nan 8.310 nan 0.000 0.487 32 L N 0.180 121.153 121.223 -0.417 0.000 1.989 32 L HA 0.078 4.418 4.340 -0.000 0.000 0.211 32 L C -0.124 176.285 176.870 -0.770 0.000 1.071 32 L CA 1.293 55.741 54.840 -0.654 0.000 0.749 32 L CB -0.181 41.311 42.059 -0.946 0.000 0.890 32 L HN 0.249 nan 8.230 nan 0.000 0.431 33 F N -0.309 119.555 119.950 -0.144 0.000 2.385 33 F HA 0.244 4.771 4.527 -0.000 0.000 0.360 33 F C 0.930 176.680 175.800 -0.084 0.000 1.122 33 F CA -0.846 57.104 58.000 -0.084 0.000 1.090 33 F CB 0.563 39.528 39.000 -0.058 0.000 1.150 33 F HN -0.260 nan 8.300 nan 0.000 0.472 34 K N 3.605 124.018 120.400 0.022 0.000 3.454 34 K HA -0.099 4.221 4.320 -0.000 0.000 0.266 34 K C 1.211 177.814 176.600 0.005 0.000 0.593 34 K CA 0.139 56.421 56.287 -0.008 0.000 0.925 34 K CB -0.544 31.949 32.500 -0.010 0.000 0.907 34 K HN 0.741 nan 8.250 nan 0.000 0.400 35 L N -0.516 120.717 121.223 0.016 0.000 2.012 35 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 35 L C 2.190 179.053 176.870 -0.013 0.000 1.073 35 L CA 1.542 56.386 54.840 0.007 0.000 0.748 35 L CB -0.655 41.410 42.059 0.010 0.000 0.891 35 L HN 0.277 nan 8.230 nan 0.000 0.431 36 T N -1.340 113.197 114.554 -0.029 0.000 2.881 36 T HA -0.147 4.203 4.350 -0.000 0.000 0.270 36 T C 0.814 175.502 174.700 -0.020 0.000 1.068 36 T CA 0.792 62.876 62.100 -0.027 0.000 1.131 36 T CB -0.272 68.573 68.868 -0.039 0.000 0.871 36 T HN 0.329 nan 8.240 nan 0.000 0.479 37 E N 1.929 122.117 120.200 -0.020 0.000 1.842 37 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 37 E C -0.017 176.579 176.600 -0.007 0.000 1.171 37 E CA -0.099 56.293 56.400 -0.014 0.000 1.127 37 E CB 0.173 29.864 29.700 -0.016 0.000 1.100 37 E HN 0.152 nan 8.360 nan 0.000 0.456 38 T N 0.050 114.600 114.554 -0.008 0.000 2.671 38 T HA 0.134 4.484 4.350 -0.000 0.000 0.300 38 T C -0.822 173.874 174.700 -0.007 0.000 1.238 38 T CA -0.588 61.508 62.100 -0.006 0.000 1.020 38 T CB 1.647 70.509 68.868 -0.010 0.000 1.503 38 T HN 0.144 nan 8.240 nan 0.000 0.497 39 D N 0.071 120.467 120.400 -0.007 0.000 2.503 39 D HA 0.235 4.875 4.640 -0.000 0.000 0.218 39 D C -0.122 176.172 176.300 -0.011 0.000 1.183 39 D CA -0.013 53.983 54.000 -0.007 0.000 0.827 39 D CB 0.584 41.382 40.800 -0.004 0.000 1.034 39 D HN 0.281 nan 8.370 nan 0.000 0.510 40 Q N 0.488 120.279 119.800 -0.016 0.000 2.317 40 Q HA 0.247 4.587 4.340 -0.000 0.000 0.229 40 Q C 0.167 176.152 176.000 -0.025 0.000 0.984 40 Q CA -0.240 55.548 55.803 -0.025 0.000 0.911 40 Q CB 1.072 29.789 28.738 -0.036 0.000 1.217 40 Q HN 0.067 nan 8.270 nan 0.000 0.501 41 R N 1.342 121.823 120.500 -0.031 0.000 2.267 41 R HA 0.368 4.708 4.340 -0.000 0.000 0.319 41 R C -0.510 175.769 176.300 -0.035 0.000 1.067 41 R CA 0.039 56.122 56.100 -0.028 0.000 0.936 41 R CB 0.103 30.385 30.300 -0.030 0.000 1.006 41 R HN 0.494 nan 8.270 nan 0.000 0.452 42 I N 3.109 123.663 120.570 -0.026 0.000 2.474 42 I HA 0.297 4.466 4.170 -0.000 0.000 0.294 42 I C -0.299 175.806 176.117 -0.019 0.000 1.005 42 I CA -0.837 60.446 61.300 -0.027 0.000 1.113 42 I CB 2.422 40.410 38.000 -0.019 0.000 1.289 42 I HN 0.554 nan 8.210 nan 0.000 0.436 43 T N 6.452 120.992 114.554 -0.023 0.000 2.824 43 T HA 0.683 5.033 4.350 -0.000 0.000 0.282 43 T C -0.532 174.162 174.700 -0.009 0.000 0.993 43 T CA -0.314 61.778 62.100 -0.014 0.000 0.967 43 T CB 1.481 70.337 68.868 -0.021 0.000 0.960 43 T HN 0.212 nan 8.240 nan 0.000 0.441 44 I N 1.932 122.504 120.570 0.005 0.000 2.545 44 I HA 0.583 4.753 4.170 -0.000 0.000 0.292 44 I C 0.525 176.652 176.117 0.015 0.000 1.040 44 I CA -0.520 60.789 61.300 0.015 0.000 1.068 44 I CB 2.150 40.173 38.000 0.038 0.000 1.251 44 I HN 0.735 nan 8.210 nan 0.000 0.424 45 G N 6.771 115.579 108.800 0.013 0.000 2.603 45 G HA2 0.655 4.615 3.960 -0.000 0.000 0.324 45 G HA3 0.655 4.615 3.960 -0.000 0.000 0.324 45 G C -0.718 174.196 174.900 0.022 0.000 1.178 45 G CA -0.398 44.710 45.100 0.013 0.000 1.023 45 G HN 0.430 nan 8.290 nan 0.000 0.482 46 L N 2.286 123.523 121.223 0.023 0.000 2.275 46 L HA 0.401 4.741 4.340 -0.000 0.000 0.288 46 L C -0.402 176.477 176.870 0.015 0.000 1.046 46 L CA -0.919 53.936 54.840 0.026 0.000 0.805 46 L CB 1.031 43.103 42.059 0.022 0.000 1.193 46 L HN 0.605 nan 8.230 nan 0.000 0.426 47 N N 3.259 121.971 118.700 0.021 0.000 2.454 47 N HA -0.122 4.618 4.740 -0.000 0.000 0.280 47 N C -1.600 173.921 175.510 0.019 0.000 1.515 47 N CA 0.480 53.541 53.050 0.018 0.000 0.892 47 N CB -0.694 37.798 38.487 0.009 0.000 0.892 47 N HN 0.456 nan 8.380 nan 0.000 0.475 48 L N 2.480 123.718 121.223 0.026 0.000 2.401 48 L HA 0.702 5.042 4.340 -0.000 0.000 0.266 48 L C -2.069 174.819 176.870 0.031 0.000 0.991 48 L CA -2.001 52.854 54.840 0.025 0.000 0.818 48 L CB 2.357 44.432 42.059 0.027 0.000 1.321 48 L HN 0.225 nan 8.230 nan 0.000 0.413 49 P HA 0.008 nan 4.420 nan 0.000 0.266 49 P C -0.063 177.260 177.300 0.038 0.000 1.215 49 P CA 0.176 63.292 63.100 0.027 0.000 0.763 49 P CB 1.758 33.470 31.700 0.020 0.000 0.806 50 S N 2.503 118.228 115.700 0.042 0.000 2.539 50 S HA 0.282 4.752 4.470 -0.000 0.000 0.226 50 S C 1.556 176.179 174.600 0.037 0.000 1.054 50 S CA 1.098 59.333 58.200 0.058 0.000 0.910 50 S CB -0.655 62.592 63.200 0.077 0.000 0.818 50 S HN 0.669 nan 8.310 nan 0.000 0.490 51 G N 1.844 110.657 108.800 0.022 0.000 4.754 51 G HA2 -0.438 3.522 3.960 -0.000 0.000 0.222 51 G HA3 -0.438 3.522 3.960 -0.000 0.000 0.222 51 G C 0.795 175.695 174.900 0.000 0.000 1.377 51 G CA 0.734 45.841 45.100 0.012 0.000 0.942 51 G HN 0.569 nan 8.290 nan 0.000 0.671 52 E N -0.089 120.106 120.200 -0.009 0.000 2.048 52 E HA -0.041 4.309 4.350 -0.000 0.000 0.202 52 E C 1.578 178.156 176.600 -0.038 0.000 1.021 52 E CA 1.459 57.834 56.400 -0.042 0.000 0.825 52 E CB 0.001 29.645 29.700 -0.095 0.000 0.756 52 E HN 0.452 nan 8.360 nan 0.000 0.454 53 M N -0.321 119.266 119.600 -0.023 0.000 2.644 53 M HA 0.327 4.807 4.480 -0.000 0.000 0.316 53 M C 0.998 177.304 176.300 0.010 0.000 1.200 53 M CA -0.516 54.781 55.300 -0.005 0.000 0.944 53 M CB 1.426 34.031 32.600 0.008 0.000 1.691 53 M HN 0.124 nan 8.290 nan 0.000 0.471 54 G N 3.543 112.350 108.800 0.012 0.000 2.552 54 G HA2 -0.112 3.848 3.960 -0.000 0.000 0.216 54 G HA3 -0.112 3.848 3.960 -0.000 0.000 0.216 54 G C 0.199 175.112 174.900 0.022 0.000 1.240 54 G CA 0.521 45.629 45.100 0.015 0.000 0.796 54 G HN 0.739 nan 8.290 nan 0.000 0.568 55 R N -0.103 120.412 120.500 0.025 0.000 2.740 55 R HA 0.667 5.006 4.340 -0.000 0.000 0.282 55 R C -0.517 175.809 176.300 0.044 0.000 0.969 55 R CA -0.970 55.149 56.100 0.033 0.000 0.918 55 R CB 1.870 32.186 30.300 0.026 0.000 1.175 55 R HN 0.454 nan 8.270 nan 0.000 0.464 56 K N 0.621 121.054 120.400 0.055 0.000 2.208 56 K HA 0.597 4.917 4.320 -0.000 0.000 0.240 56 K C -1.128 175.506 176.600 0.057 0.000 1.088 56 K CA -0.979 55.351 56.287 0.071 0.000 0.902 56 K CB 1.223 33.790 32.500 0.111 0.000 1.355 56 K HN 0.385 nan 8.250 nan 0.000 0.526 57 D N -0.587 119.849 120.400 0.060 0.000 2.596 57 D HA 0.558 5.198 4.640 -0.000 0.000 0.234 57 D C -1.732 174.588 176.300 0.034 0.000 1.181 57 D CA -0.524 53.505 54.000 0.048 0.000 0.856 57 D CB 2.312 43.149 40.800 0.061 0.000 1.498 57 D HN 0.512 nan 8.370 nan 0.000 0.446 58 L N 1.208 122.442 121.223 0.019 0.000 2.588 58 L HA 0.569 4.909 4.340 -0.000 0.000 0.263 58 L C -1.931 174.934 176.870 -0.008 0.000 0.935 58 L CA -0.463 54.372 54.840 -0.008 0.000 0.891 58 L CB 1.380 43.425 42.059 -0.024 0.000 1.318 58 L HN 0.302 nan 8.230 nan 0.000 0.409 59 I N 4.362 124.921 120.570 -0.018 0.000 2.465 59 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 59 I C -0.711 175.380 176.117 -0.043 0.000 1.014 59 I CA -0.281 61.007 61.300 -0.019 0.000 1.093 59 I CB 2.041 40.035 38.000 -0.010 0.000 1.267 59 I HN 0.409 nan 8.210 nan 0.000 0.431 60 K N 6.860 127.232 120.400 -0.048 0.000 2.463 60 K HA 0.687 5.006 4.320 -0.000 0.000 0.255 60 K C -1.341 175.216 176.600 -0.071 0.000 0.942 60 K CA -0.575 55.669 56.287 -0.071 0.000 0.814 60 K CB 2.345 34.800 32.500 -0.074 0.000 1.122 60 K HN 0.413 nan 8.250 nan 0.000 0.425 61 I N 1.693 122.208 120.570 -0.092 0.000 2.382 61 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 61 I C 0.146 176.183 176.117 -0.133 0.000 1.007 61 I CA -0.634 60.610 61.300 -0.092 0.000 1.142 61 I CB 1.436 39.386 38.000 -0.083 0.000 1.289 61 I HN 0.534 nan 8.210 nan 0.000 0.453 62 E N 6.890 127.020 120.200 -0.117 0.000 2.338 62 E HA 0.139 4.488 4.350 -0.000 0.000 0.272 62 E C -0.211 176.303 176.600 -0.144 0.000 1.029 62 E CA -0.097 56.218 56.400 -0.142 0.000 0.872 62 E CB 0.438 30.075 29.700 -0.106 0.000 1.015 62 E HN 0.695 nan 8.360 nan 0.000 0.417 63 N N 2.763 121.346 118.700 -0.195 0.000 2.726 63 N HA -0.134 4.606 4.740 -0.000 0.000 0.253 63 N C -1.472 173.962 175.510 -0.128 0.000 1.059 63 N CA 0.838 53.795 53.050 -0.155 0.000 0.701 63 N CB -0.649 37.796 38.487 -0.069 0.000 0.899 63 N HN 0.448 nan 8.380 nan 0.000 0.548 64 T N 0.486 114.888 114.554 -0.253 0.000 3.291 64 T HA 0.452 4.801 4.350 -0.000 0.000 0.344 64 T C -0.940 173.606 174.700 -0.256 0.000 1.293 64 T CA -0.507 61.513 62.100 -0.133 0.000 1.108 64 T CB 1.204 70.015 68.868 -0.094 0.000 1.231 64 T HN 0.133 nan 8.240 nan 0.000 0.474 65 F N 1.146 121.082 119.950 -0.023 0.000 2.594 65 F HA 0.756 5.282 4.527 -0.000 0.000 0.335 65 F C 0.101 175.886 175.800 -0.026 0.000 1.058 65 F CA -1.168 56.817 58.000 -0.026 0.000 0.981 65 F CB 1.178 40.164 39.000 -0.022 0.000 1.289 65 F HN 0.237 nan 8.300 nan 0.000 0.490 66 L N 0.274 121.601 121.223 0.173 0.000 2.335 66 L HA 0.599 4.938 4.340 -0.000 0.000 0.268 66 L C -0.023 176.885 176.870 0.065 0.000 1.016 66 L CA -0.811 54.072 54.840 0.072 0.000 0.805 66 L CB 1.855 43.923 42.059 0.015 0.000 1.311 66 L HN 0.731 nan 8.230 nan 0.000 0.456 67 S N -1.727 113.987 115.700 0.024 0.000 2.745 67 S HA 0.268 4.738 4.470 -0.000 0.000 0.292 67 S C 0.620 175.218 174.600 -0.003 0.000 1.133 67 S CA -0.684 57.523 58.200 0.010 0.000 0.998 67 S CB 1.870 65.075 63.200 0.009 0.000 1.087 67 S HN 0.605 nan 8.310 nan 0.000 0.551 68 E N 1.301 121.497 120.200 -0.007 0.000 2.038 68 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 68 E C 1.679 178.271 176.600 -0.013 0.000 1.000 68 E CA 1.976 58.370 56.400 -0.010 0.000 0.803 68 E CB -0.410 29.284 29.700 -0.009 0.000 0.750 68 E HN 0.896 nan 8.360 nan 0.000 0.448 69 D N -0.214 120.183 120.400 -0.006 0.000 2.183 69 D HA -0.183 4.457 4.640 -0.000 0.000 0.203 69 D C 1.843 178.131 176.300 -0.021 0.000 0.969 69 D CA 0.735 54.733 54.000 -0.003 0.000 0.842 69 D CB -0.403 40.406 40.800 0.014 0.000 0.957 69 D HN 0.188 nan 8.370 nan 0.000 0.484 70 Q N 0.498 120.282 119.800 -0.028 0.000 2.045 70 Q HA -0.129 4.211 4.340 -0.000 0.000 0.206 70 Q C 2.611 178.522 176.000 -0.149 0.000 0.991 70 Q CA 1.606 57.366 55.803 -0.072 0.000 0.851 70 Q CB -0.019 28.690 28.738 -0.047 0.000 0.911 70 Q HN 0.169 nan 8.270 nan 0.000 0.418 71 V N 0.824 120.681 119.914 -0.095 0.000 2.343 71 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 71 V C 1.368 177.405 176.094 -0.095 0.000 1.051 71 V CA 2.086 64.329 62.300 -0.096 0.000 1.036 71 V CB -0.424 31.372 31.823 -0.045 0.000 0.654 71 V HN 0.364 nan 8.190 nan 0.000 0.451 72 D N -0.709 119.652 120.400 -0.064 0.000 2.219 72 D HA -0.156 4.484 4.640 -0.000 0.000 0.205 72 D C 2.334 178.605 176.300 -0.049 0.000 0.970 72 D CA 0.774 54.747 54.000 -0.045 0.000 0.851 72 D CB -0.090 40.696 40.800 -0.023 0.000 0.943 72 D HN 0.497 nan 8.370 nan 0.000 0.488 73 Q N -0.322 119.431 119.800 -0.078 0.000 2.197 73 Q HA -0.138 4.202 4.340 -0.000 0.000 0.207 73 Q C 2.100 178.063 176.000 -0.061 0.000 0.984 73 Q CA 0.707 56.479 55.803 -0.051 0.000 0.869 73 Q CB -0.044 28.608 28.738 -0.144 0.000 0.906 73 Q HN 0.408 nan 8.270 nan 0.000 0.426 74 L N -0.087 121.027 121.223 -0.183 0.000 2.141 74 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 74 L C 2.477 179.368 176.870 0.034 0.000 1.094 74 L CA 0.666 55.467 54.840 -0.065 0.000 0.763 74 L CB -0.755 41.241 42.059 -0.105 0.000 0.908 74 L HN 0.221 nan 8.230 nan 0.000 0.437 75 A N 0.363 123.174 122.820 -0.016 0.000 1.997 75 A HA -0.250 4.070 4.320 -0.000 0.000 0.221 75 A C 2.271 179.808 177.584 -0.078 0.000 1.172 75 A CA 1.597 53.616 52.037 -0.031 0.000 0.645 75 A CB -0.711 18.262 19.000 -0.045 0.000 0.813 75 A HN 0.393 nan 8.150 nan 0.000 0.454 76 L N -2.540 118.601 121.223 -0.136 0.000 2.265 76 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 76 L C 1.549 178.014 176.870 -0.676 0.000 1.117 76 L CA 1.357 55.956 54.840 -0.401 0.000 0.782 76 L CB -0.067 41.727 42.059 -0.442 0.000 0.914 76 L HN 0.622 nan 8.230 nan 0.000 0.441 77 Y N -2.640 117.727 120.300 0.111 0.000 2.476 77 Y HA 0.509 5.059 4.550 0.000 0.000 0.261 77 Y C 0.566 176.518 175.900 0.085 0.000 1.077 77 Y CA 0.038 58.211 58.100 0.121 0.000 1.240 77 Y CB 0.518 39.068 38.460 0.151 0.000 1.317 77 Y HN -0.073 nan 8.280 nan 0.000 0.540 78 A N 0.816 123.728 122.820 0.154 0.000 3.330 78 A HA 0.359 4.679 4.320 -0.000 0.000 0.256 78 A C -2.328 175.292 177.584 0.061 0.000 1.185 78 A CA -0.700 51.406 52.037 0.116 0.000 0.940 78 A CB 0.243 19.322 19.000 0.132 0.000 1.397 78 A HN -0.046 nan 8.150 nan 0.000 0.678 79 P HA -0.213 nan 4.420 nan 0.000 0.219 79 P C 1.072 178.387 177.300 0.024 0.000 1.150 79 P CA 1.243 64.351 63.100 0.014 0.000 0.814 79 P CB 0.136 31.835 31.700 -0.002 0.000 0.787 80 Q N -0.710 119.111 119.800 0.035 0.000 2.365 80 Q HA 0.326 4.666 4.340 -0.000 0.000 0.203 80 Q C 0.694 176.743 176.000 0.082 0.000 0.929 80 Q CA -0.241 55.584 55.803 0.036 0.000 0.948 80 Q CB -0.268 28.478 28.738 0.013 0.000 1.043 80 Q HN 0.008 nan 8.270 nan 0.000 0.505 81 A N 1.404 124.274 122.820 0.083 0.000 2.366 81 A HA 0.423 4.743 4.320 -0.000 0.000 0.250 81 A C -0.096 177.546 177.584 0.096 0.000 1.099 81 A CA 0.181 52.278 52.037 0.100 0.000 0.794 81 A CB 0.466 19.502 19.000 0.059 0.000 1.056 81 A HN 0.322 nan 8.150 nan 0.000 0.499 82 T N 0.141 114.744 114.554 0.082 0.000 2.937 82 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 82 T C -0.938 173.767 174.700 0.007 0.000 0.991 82 T CA -0.425 61.711 62.100 0.061 0.000 0.990 82 T CB 1.282 70.231 68.868 0.134 0.000 0.991 82 T HN 0.442 nan 8.240 nan 0.000 0.440 83 V N 3.677 123.595 119.914 0.006 0.000 2.364 83 V HA 0.367 4.487 4.120 -0.000 0.000 0.272 83 V C 0.066 176.161 176.094 0.001 0.000 1.036 83 V CA -0.709 61.587 62.300 -0.007 0.000 0.880 83 V CB 0.915 32.736 31.823 -0.004 0.000 0.991 83 V HN 0.832 nan 8.190 nan 0.000 0.460 84 N N 4.242 122.931 118.700 -0.018 0.000 2.426 84 N HA 0.330 5.070 4.740 -0.000 0.000 0.257 84 N C -0.173 175.334 175.510 -0.004 0.000 1.002 84 N CA -0.441 52.602 53.050 -0.011 0.000 0.942 84 N CB 0.768 39.235 38.487 -0.033 0.000 1.112 84 N HN 0.535 nan 8.380 nan 0.000 0.499 85 R N 3.392 123.922 120.500 0.050 0.000 2.265 85 R HA 0.420 4.759 4.340 -0.000 0.000 0.314 85 R C -0.721 175.637 176.300 0.097 0.000 1.053 85 R CA -0.250 55.933 56.100 0.137 0.000 0.931 85 R CB 0.555 30.980 30.300 0.209 0.000 1.024 85 R HN 0.543 nan 8.270 nan 0.000 0.457 86 I N 2.074 122.674 120.570 0.052 0.000 2.545 86 I HA 0.200 4.370 4.170 -0.000 0.000 0.292 86 I C -0.771 175.384 176.117 0.063 0.000 1.040 86 I CA -0.412 60.892 61.300 0.006 0.000 1.068 86 I CB 2.183 40.119 38.000 -0.107 0.000 1.251 86 I HN 0.443 nan 8.210 nan 0.000 0.424 87 D N 5.002 125.461 120.400 0.099 0.000 2.649 87 D HA 0.198 4.838 4.640 -0.000 0.000 0.249 87 D C -0.168 176.174 176.300 0.070 0.000 1.112 87 D CA -0.490 53.588 54.000 0.129 0.000 0.850 87 D CB 1.492 42.389 40.800 0.162 0.000 1.399 87 D HN 0.557 nan 8.370 nan 0.000 0.503 88 N N 3.565 122.296 118.700 0.051 0.000 2.759 88 N HA -0.331 4.409 4.740 -0.000 0.000 0.277 88 N C -0.340 175.298 175.510 0.213 0.000 0.982 88 N CA 0.890 53.997 53.050 0.096 0.000 0.833 88 N CB -0.836 37.727 38.487 0.127 0.000 0.927 88 N HN 0.533 nan 8.380 nan 0.000 0.573 89 Y N -3.348 116.956 120.300 0.006 0.000 4.543 89 Y HA -0.332 4.218 4.550 -0.000 0.000 0.303 89 Y C 0.483 176.388 175.900 0.008 0.000 1.054 89 Y CA 1.447 59.548 58.100 0.001 0.000 1.902 89 Y CB -1.044 37.416 38.460 0.001 0.000 1.052 89 Y HN 0.427 nan 8.280 nan 0.000 0.448 90 E N 1.128 121.406 120.200 0.130 0.000 2.289 90 E HA 0.301 4.651 4.350 -0.000 0.000 0.278 90 E C -0.116 176.518 176.600 0.056 0.000 1.032 90 E CA -0.291 56.161 56.400 0.087 0.000 0.854 90 E CB 1.547 31.292 29.700 0.076 0.000 1.046 90 E HN -0.034 nan 8.360 nan 0.000 0.409 91 V N 5.354 125.295 119.914 0.045 0.000 2.359 91 V HA -0.063 4.057 4.120 -0.000 0.000 0.248 91 V C 1.332 177.452 176.094 0.043 0.000 1.091 91 V CA 0.301 62.622 62.300 0.035 0.000 1.103 91 V CB 0.349 32.187 31.823 0.026 0.000 1.176 91 V HN 0.532 nan 8.190 nan 0.000 0.488 92 V N 4.178 124.126 119.914 0.057 0.000 2.788 92 V HA 0.225 4.345 4.120 -0.000 0.000 0.251 92 V C 1.235 177.359 176.094 0.050 0.000 1.068 92 V CA 1.463 63.797 62.300 0.056 0.000 1.090 92 V CB 0.143 32.012 31.823 0.077 0.000 0.710 92 V HN 0.815 nan 8.190 nan 0.000 0.467 93 G N -0.594 108.242 108.800 0.060 0.000 2.682 93 G HA2 0.555 4.515 3.960 -0.000 0.000 0.300 93 G HA3 0.555 4.515 3.960 -0.000 0.000 0.300 93 G C -0.897 174.027 174.900 0.040 0.000 1.391 93 G CA -0.464 44.665 45.100 0.048 0.000 0.990 93 G HN 0.040 nan 8.290 nan 0.000 0.501 94 K N 1.830 122.248 120.400 0.030 0.000 2.679 94 K HA 0.333 4.653 4.320 -0.000 0.000 0.188 94 K C -0.000 176.614 176.600 0.023 0.000 1.055 94 K CA -0.316 55.987 56.287 0.026 0.000 1.006 94 K CB 0.824 33.340 32.500 0.026 0.000 1.317 94 K HN 0.530 nan 8.250 nan 0.000 0.584 95 S N 1.363 117.077 115.700 0.024 0.000 2.603 95 S HA 0.407 4.877 4.470 -0.000 0.000 0.268 95 S C -0.061 174.548 174.600 0.015 0.000 1.317 95 S CA -0.513 57.697 58.200 0.018 0.000 1.012 95 S CB 1.381 64.593 63.200 0.021 0.000 0.926 95 S HN 0.473 nan 8.310 nan 0.000 0.539 96 R N 0.712 121.218 120.500 0.009 0.000 2.566 96 R HA 0.334 4.674 4.340 -0.000 0.000 0.271 96 R C -3.238 173.062 176.300 -0.000 0.000 1.071 96 R CA -1.663 54.443 56.100 0.009 0.000 0.915 96 R CB 1.739 32.048 30.300 0.015 0.000 1.228 96 R HN 0.394 nan 8.270 nan 0.000 0.449 97 P HA 0.147 nan 4.420 nan 0.000 0.276 97 P C -0.908 176.383 177.300 -0.015 0.000 1.264 97 P CA 0.009 63.100 63.100 -0.014 0.000 0.769 97 P CB 1.068 32.758 31.700 -0.018 0.000 0.840 98 S N 2.264 117.954 115.700 -0.017 0.000 2.707 98 S HA 0.367 4.837 4.470 -0.000 0.000 0.276 98 S C 0.349 174.933 174.600 -0.026 0.000 1.179 98 S CA -0.865 57.324 58.200 -0.019 0.000 0.992 98 S CB 0.464 63.655 63.200 -0.016 0.000 1.030 98 S HN 0.308 nan 8.310 nan 0.000 0.554 99 L N 3.305 124.509 121.223 -0.032 0.000 2.453 99 L HA 0.218 4.558 4.340 -0.000 0.000 0.272 99 L C -1.748 175.108 176.870 -0.023 0.000 1.182 99 L CA -1.449 53.367 54.840 -0.039 0.000 0.858 99 L CB 0.317 42.346 42.059 -0.049 0.000 1.120 99 L HN 0.418 nan 8.230 nan 0.000 0.474 100 P HA 0.051 nan 4.420 nan 0.000 0.274 100 P C -0.376 176.928 177.300 0.008 0.000 1.237 100 P CA -0.415 62.686 63.100 0.002 0.000 0.793 100 P CB 0.641 32.351 31.700 0.017 0.000 0.977 101 E N 1.813 122.021 120.200 0.013 0.000 2.299 101 E HA -0.021 4.329 4.350 -0.000 0.000 0.193 101 E C 0.395 177.014 176.600 0.033 0.000 0.998 101 E CA 0.192 56.600 56.400 0.015 0.000 0.851 101 E CB -0.036 29.669 29.700 0.008 0.000 0.795 101 E HN 0.464 nan 8.360 nan 0.000 0.492 102 R N 0.806 121.334 120.500 0.047 0.000 2.535 102 R HA 0.508 4.848 4.340 -0.000 0.000 0.274 102 R C -1.511 174.850 176.300 0.101 0.000 1.090 102 R CA -0.862 55.285 56.100 0.077 0.000 0.930 102 R CB 0.833 31.167 30.300 0.058 0.000 1.223 102 R HN -0.121 nan 8.270 nan 0.000 0.441 103 I N 2.021 122.678 120.570 0.146 0.000 2.336 103 I HA 0.361 4.531 4.170 -0.000 0.000 0.292 103 I C -0.516 175.715 176.117 0.190 0.000 0.991 103 I CA -0.414 60.984 61.300 0.162 0.000 1.227 103 I CB 1.422 39.523 38.000 0.168 0.000 1.366 103 I HN 0.481 nan 8.210 nan 0.000 0.466 104 D N 3.507 124.003 120.400 0.160 0.000 2.374 104 D HA 0.346 4.986 4.640 -0.000 0.000 0.239 104 D C 0.543 176.928 176.300 0.141 0.000 0.991 104 D CA -0.691 53.403 54.000 0.155 0.000 0.960 104 D CB 1.170 42.035 40.800 0.109 0.000 1.284 104 D HN 0.641 nan 8.370 nan 0.000 0.512 105 N N -1.299 117.480 118.700 0.131 0.000 2.946 105 N HA -0.281 4.459 4.740 -0.000 0.000 0.223 105 N C 0.916 176.463 175.510 0.060 0.000 0.850 105 N CA 1.620 54.725 53.050 0.091 0.000 1.057 105 N CB -0.583 37.948 38.487 0.074 0.000 1.020 105 N HN 0.291 nan 8.380 nan 0.000 0.616 106 V N -2.361 117.585 119.914 0.053 0.000 3.431 106 V HA 0.402 4.522 4.120 -0.000 0.000 0.253 106 V C 0.843 176.914 176.094 -0.038 0.000 1.184 106 V CA 0.431 62.707 62.300 -0.039 0.000 1.104 106 V CB 0.020 31.754 31.823 -0.149 0.000 0.799 106 V HN 0.172 nan 8.190 nan 0.000 0.462 107 L N 0.254 121.487 121.223 0.016 0.000 2.331 107 L HA 0.719 5.059 4.340 -0.000 0.000 0.268 107 L C -0.664 176.249 176.870 0.070 0.000 1.015 107 L CA -0.968 53.848 54.840 -0.039 0.000 0.807 107 L CB 2.057 43.967 42.059 -0.248 0.000 1.293 107 L HN -0.086 nan 8.230 nan 0.000 0.451 108 V N 0.214 120.151 119.914 0.038 0.000 2.588 108 V HA 0.178 4.298 4.120 -0.000 0.000 0.304 108 V C -0.375 175.815 176.094 0.159 0.000 1.042 108 V CA -0.815 61.553 62.300 0.113 0.000 0.877 108 V CB 2.015 33.880 31.823 0.071 0.000 0.996 108 V HN 0.899 nan 8.190 nan 0.000 0.425 109 C N 8.835 128.308 119.300 0.289 0.000 2.638 109 C HA 0.176 4.636 4.460 -0.000 0.000 0.410 109 C C -0.092 174.929 174.990 0.052 0.000 1.404 109 C CA -0.796 58.373 59.018 0.252 0.000 1.651 109 C CB 0.139 28.003 27.740 0.206 0.000 2.495 109 C HN 0.828 nan 8.230 nan 0.000 0.606 110 P HA -0.111 nan 4.420 nan 0.000 0.228 110 P C 0.167 177.400 177.300 -0.111 0.000 1.151 110 P CA 0.943 63.863 63.100 -0.299 0.000 0.770 110 P CB -0.250 31.141 31.700 -0.514 0.000 0.786 111 N N 0.821 119.551 118.700 0.049 0.000 2.411 111 N HA 0.006 4.746 4.740 -0.000 0.000 0.259 111 N C 1.241 176.828 175.510 0.130 0.000 1.103 111 N CA 0.243 53.416 53.050 0.206 0.000 0.954 111 N CB 0.819 39.525 38.487 0.364 0.000 1.085 111 N HN -0.127 nan 8.380 nan 0.000 0.485 112 S N 3.699 119.385 115.700 -0.023 0.000 2.382 112 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 112 S C 1.198 175.729 174.600 -0.115 0.000 1.027 112 S CA 1.186 59.263 58.200 -0.204 0.000 0.991 112 S CB -0.254 62.869 63.200 -0.128 0.000 0.823 112 S HN 0.695 nan 8.310 nan 0.000 0.469 113 N N 0.516 119.227 118.700 0.019 0.000 2.362 113 N HA 0.127 4.867 4.740 -0.000 0.000 0.211 113 N C -0.146 175.435 175.510 0.118 0.000 1.170 113 N CA -0.056 53.026 53.050 0.054 0.000 0.828 113 N CB -0.417 38.096 38.487 0.044 0.000 1.034 113 N HN 0.504 nan 8.380 nan 0.000 0.475 114 C N -0.285 119.148 119.300 0.222 0.000 2.539 114 C HA 0.275 4.735 4.460 -0.000 0.000 0.392 114 C C 2.138 177.215 174.990 0.144 0.000 1.269 114 C CA -0.807 58.331 59.018 0.201 0.000 2.250 114 C CB -0.620 27.261 27.740 0.235 0.000 2.584 114 C HN 0.520 nan 8.230 nan 0.000 0.589 115 I N 3.801 124.377 120.570 0.009 0.000 2.394 115 I HA -0.081 4.089 4.170 -0.000 0.000 0.251 115 I C 2.529 178.521 176.117 -0.207 0.000 1.136 115 I CA 2.232 63.477 61.300 -0.093 0.000 1.425 115 I CB -0.093 37.821 38.000 -0.143 0.000 1.079 115 I HN 0.891 nan 8.210 nan 0.000 0.425 116 S N -1.087 114.423 115.700 -0.318 0.000 2.493 116 S HA -0.235 4.235 4.470 -0.000 0.000 0.243 116 S C 1.707 176.115 174.600 -0.320 0.000 0.991 116 S CA 1.384 59.349 58.200 -0.392 0.000 0.957 116 S CB -0.938 62.089 63.200 -0.288 0.000 0.756 116 S HN 0.622 nan 8.310 nan 0.000 0.521 117 H N 1.645 120.677 119.070 -0.063 0.000 2.320 117 H HA 0.465 5.021 4.556 -0.000 0.000 0.309 117 H C 2.612 177.913 175.328 -0.045 0.000 1.057 117 H CA 1.038 57.066 56.048 -0.034 0.000 1.374 117 H CB -0.752 29.001 29.762 -0.016 0.000 1.421 117 H HN 0.461 nan 8.280 nan 0.000 0.532 118 A N 1.132 123.987 122.820 0.059 0.000 1.908 118 A HA -0.109 4.211 4.320 -0.000 0.000 0.218 118 A C 1.031 178.595 177.584 -0.034 0.000 1.181 118 A CA 1.151 53.194 52.037 0.010 0.000 0.627 118 A CB -0.097 18.906 19.000 0.007 0.000 0.818 118 A HN 0.264 nan 8.150 nan 0.000 0.445 119 E N -0.212 119.939 120.200 -0.081 0.000 2.283 119 E HA 0.281 4.631 4.350 -0.000 0.000 0.267 119 E C -2.342 174.207 176.600 -0.086 0.000 1.045 119 E CA -2.156 54.189 56.400 -0.091 0.000 0.884 119 E CB 0.342 29.962 29.700 -0.134 0.000 1.106 119 E HN 0.177 nan 8.360 nan 0.000 0.408 120 P HA 0.047 nan 4.420 nan 0.000 0.226 120 P C -0.384 176.892 177.300 -0.041 0.000 1.783 120 P CA 0.043 63.119 63.100 -0.040 0.000 0.980 120 P CB -0.333 31.352 31.700 -0.024 0.000 1.967 121 V N -1.891 117.984 119.914 -0.065 0.000 2.914 121 V HA 0.627 4.747 4.120 -0.000 0.000 0.314 121 V C 0.099 176.198 176.094 0.009 0.000 1.084 121 V CA -0.998 61.285 62.300 -0.028 0.000 0.963 121 V CB 1.786 33.560 31.823 -0.082 0.000 1.025 121 V HN 0.081 nan 8.190 nan 0.000 0.432 122 S N 2.254 117.996 115.700 0.070 0.000 2.601 122 S HA 0.494 4.964 4.470 -0.000 0.000 0.271 122 S C 0.574 175.262 174.600 0.147 0.000 1.305 122 S CA -0.114 58.137 58.200 0.085 0.000 1.022 122 S CB 1.053 64.303 63.200 0.082 0.000 0.940 122 S HN 1.340 nan 8.310 nan 0.000 0.525 123 S N 1.507 117.291 115.700 0.140 0.000 2.608 123 S HA 0.597 5.067 4.470 -0.000 0.000 0.261 123 S C 0.038 174.747 174.600 0.183 0.000 1.314 123 S CA -0.619 57.696 58.200 0.193 0.000 0.992 123 S CB 0.872 64.229 63.200 0.262 0.000 0.935 123 S HN 0.596 nan 8.310 nan 0.000 0.564 124 S N -0.004 115.769 115.700 0.122 0.000 2.548 124 S HA 0.643 5.113 4.470 -0.000 0.000 0.278 124 S C -2.107 172.526 174.600 0.055 0.000 1.150 124 S CA -0.699 57.568 58.200 0.112 0.000 0.907 124 S CB 0.368 63.547 63.200 -0.035 0.000 1.108 124 S HN 0.557 nan 8.310 nan 0.000 0.459 125 F N 2.182 122.155 119.950 0.039 0.000 2.547 125 F HA 0.684 5.211 4.527 -0.000 0.000 0.316 125 F C 0.411 176.227 175.800 0.027 0.000 1.121 125 F CA -0.639 57.391 58.000 0.051 0.000 0.911 125 F CB 1.883 40.940 39.000 0.096 0.000 1.179 125 F HN 0.694 nan 8.300 nan 0.000 0.443 126 A N 3.135 126.056 122.820 0.167 0.000 2.409 126 A HA 0.598 4.918 4.320 -0.000 0.000 0.267 126 A C -0.346 177.316 177.584 0.130 0.000 1.127 126 A CA -0.393 51.703 52.037 0.099 0.000 0.795 126 A CB 0.094 19.115 19.000 0.035 0.000 1.061 126 A HN 0.557 nan 8.150 nan 0.000 0.502 127 V N 3.512 123.476 119.914 0.083 0.000 2.834 127 V HA 0.535 4.655 4.120 -0.000 0.000 0.301 127 V C 0.619 176.724 176.094 0.017 0.000 1.066 127 V CA -0.386 61.940 62.300 0.044 0.000 1.052 127 V CB 1.178 33.008 31.823 0.011 0.000 1.021 127 V HN 0.921 nan 8.190 nan 0.000 0.480 128 R N 2.654 123.151 120.500 -0.005 0.000 2.515 128 R HA 0.247 4.587 4.340 -0.000 0.000 0.278 128 R C -0.906 175.373 176.300 -0.034 0.000 1.107 128 R CA -0.715 55.378 56.100 -0.012 0.000 0.945 128 R CB 1.631 31.933 30.300 0.003 0.000 1.219 128 R HN 0.785 nan 8.270 nan 0.000 0.434 129 K N 5.172 125.549 120.400 -0.037 0.000 2.278 129 K HA 0.082 4.402 4.320 -0.000 0.000 0.289 129 K C 0.576 177.161 176.600 -0.025 0.000 1.080 129 K CA 0.101 56.362 56.287 -0.044 0.000 0.934 129 K CB 0.562 33.038 32.500 -0.039 0.000 1.093 129 K HN 0.534 nan 8.250 nan 0.000 0.459 130 R N 2.862 123.350 120.500 -0.020 0.000 1.963 130 R HA 0.132 4.472 4.340 -0.000 0.000 0.193 130 R C 0.043 176.341 176.300 -0.003 0.000 1.437 130 R CA 1.157 57.254 56.100 -0.005 0.000 1.176 130 R CB 0.149 30.453 30.300 0.008 0.000 0.864 130 R HN 0.600 nan 8.270 nan 0.000 0.495 131 A N -0.120 122.703 122.820 0.004 0.000 3.066 131 A HA 0.289 4.609 4.320 -0.000 0.000 0.194 131 A C -0.360 177.231 177.584 0.012 0.000 0.972 131 A CA -0.497 51.543 52.037 0.005 0.000 1.183 131 A CB 0.036 19.039 19.000 0.006 0.000 1.269 131 A HN 0.637 nan 8.150 nan 0.000 0.567 132 N N -0.576 118.134 118.700 0.015 0.000 2.509 132 N HA -0.087 4.652 4.740 -0.000 0.000 0.288 132 N C -0.838 174.696 175.510 0.040 0.000 0.940 132 N CA 0.912 53.977 53.050 0.026 0.000 1.566 132 N CB 0.097 38.603 38.487 0.032 0.000 2.164 132 N HN 0.632 nan 8.380 nan 0.000 1.294 133 D N 0.981 121.418 120.400 0.061 0.000 2.668 133 D HA 0.441 5.081 4.640 -0.000 0.000 0.249 133 D C -0.525 175.769 176.300 -0.010 0.000 1.150 133 D CA -0.288 53.771 54.000 0.098 0.000 1.090 133 D CB 1.392 42.349 40.800 0.261 0.000 1.244 133 D HN 0.059 nan 8.370 nan 0.000 0.636 134 I N 0.313 120.795 120.570 -0.146 0.000 2.441 134 I HA 0.485 4.655 4.170 -0.000 0.000 0.295 134 I C -0.095 175.984 176.117 -0.062 0.000 0.994 134 I CA -0.660 60.495 61.300 -0.243 0.000 1.144 134 I CB 1.760 39.415 38.000 -0.575 0.000 1.314 134 I HN 0.548 nan 8.210 nan 0.000 0.445 135 A N 7.115 129.933 122.820 -0.003 0.000 2.304 135 A HA 0.874 5.194 4.320 -0.000 0.000 0.323 135 A C -0.816 176.824 177.584 0.093 0.000 1.195 135 A CA -0.509 51.569 52.037 0.069 0.000 0.826 135 A CB 0.544 19.574 19.000 0.050 0.000 1.184 135 A HN 0.679 nan 8.150 nan 0.000 0.496 136 L N 2.360 123.696 121.223 0.187 0.000 2.313 136 L HA 0.487 4.827 4.340 -0.000 0.000 0.283 136 L C 0.202 177.351 176.870 0.464 0.000 1.013 136 L CA -0.456 54.569 54.840 0.308 0.000 0.816 136 L CB 1.750 43.945 42.059 0.228 0.000 1.236 136 L HN 0.699 nan 8.230 nan 0.000 0.419 137 K N 2.572 123.170 120.400 0.331 0.000 2.235 137 K HA 0.318 4.638 4.320 -0.000 0.000 0.266 137 K C -0.719 175.904 176.600 0.038 0.000 0.980 137 K CA -0.531 55.819 56.287 0.106 0.000 0.849 137 K CB 1.622 34.119 32.500 -0.004 0.000 1.098 137 K HN 0.667 nan 8.250 nan 0.000 0.445 138 C N 4.260 123.470 119.300 -0.149 0.000 2.676 138 C HA 0.075 4.535 4.460 -0.000 0.000 0.416 138 C C 1.993 176.774 174.990 -0.349 0.000 1.299 138 C CA -0.028 58.653 59.018 -0.562 0.000 2.048 138 C CB 0.115 27.693 27.740 -0.271 0.000 2.713 138 C HN 1.057 nan 8.230 nan 0.000 0.624 139 K N 2.282 122.408 120.400 -0.457 0.000 2.026 139 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 139 K C 1.023 177.353 176.600 -0.450 0.000 1.048 139 K CA 2.112 58.113 56.287 -0.476 0.000 0.929 139 K CB -0.161 31.907 32.500 -0.720 0.000 0.713 139 K HN 0.864 nan 8.250 nan 0.000 0.439 140 Y N 0.262 120.484 120.300 -0.131 0.000 2.226 140 Y HA -0.131 4.419 4.550 -0.000 0.000 0.275 140 Y C 2.768 178.634 175.900 -0.056 0.000 1.087 140 Y CA 0.969 59.020 58.100 -0.081 0.000 1.086 140 Y CB -0.995 37.420 38.460 -0.075 0.000 1.026 140 Y HN 0.314 nan 8.280 nan 0.000 0.484 141 C N 0.139 119.517 119.300 0.130 0.000 2.449 141 C HA 0.058 4.518 4.460 -0.000 0.000 0.283 141 C C 1.010 176.011 174.990 0.018 0.000 1.453 141 C CA 0.270 59.341 59.018 0.089 0.000 1.779 141 C CB -1.525 26.300 27.740 0.142 0.000 1.779 141 C HN 0.717 nan 8.230 nan 0.000 0.546 142 E N -0.551 119.627 120.200 -0.037 0.000 3.170 142 E HA -0.174 4.176 4.350 -0.000 0.000 0.284 142 E C -0.604 175.905 176.600 -0.151 0.000 0.967 142 E CA 0.766 57.112 56.400 -0.091 0.000 0.919 142 E CB -0.888 28.774 29.700 -0.064 0.000 1.469 142 E HN 0.722 nan 8.360 nan 0.000 0.444 143 K N 1.715 121.980 120.400 -0.224 0.000 2.276 143 K HA 0.235 4.555 4.320 -0.000 0.000 0.283 143 K C 0.375 176.436 176.600 -0.899 0.000 1.044 143 K CA 0.066 56.067 56.287 -0.476 0.000 0.944 143 K CB 0.748 32.978 32.500 -0.450 0.000 1.012 143 K HN 0.121 nan 8.250 nan 0.000 0.472 144 E N 2.565 122.381 120.200 -0.640 0.000 2.301 144 E HA 0.361 4.711 4.350 -0.000 0.000 0.275 144 E C -0.577 175.693 176.600 -0.549 0.000 1.030 144 E CA -0.280 55.869 56.400 -0.417 0.000 0.852 144 E CB 0.715 30.320 29.700 -0.158 0.000 1.060 144 E HN 0.274 nan 8.360 nan 0.000 0.401 145 F N -0.263 119.768 119.950 0.135 0.000 2.599 145 F HA 0.190 4.717 4.527 0.000 0.000 0.311 145 F C 0.557 176.412 175.800 0.091 0.000 1.076 145 F CA -1.155 56.913 58.000 0.112 0.000 0.937 145 F CB 1.575 40.659 39.000 0.141 0.000 1.282 145 F HN 0.222 nan 8.300 nan 0.000 0.460 146 S N 1.164 117.017 115.700 0.255 0.000 2.560 146 S HA -0.017 4.453 4.470 -0.000 0.000 0.284 146 S C 1.363 176.078 174.600 0.193 0.000 1.327 146 S CA -0.330 57.980 58.200 0.185 0.000 1.055 146 S CB 0.221 63.492 63.200 0.120 0.000 0.868 146 S HN 0.848 nan 8.310 nan 0.000 0.506 147 H N 4.657 123.745 119.070 0.028 0.000 2.491 147 H HA -0.034 4.522 4.556 -0.000 0.000 0.290 147 H C 1.060 176.373 175.328 -0.026 0.000 1.050 147 H CA 1.548 57.583 56.048 -0.022 0.000 1.309 147 H CB -0.440 29.283 29.762 -0.065 0.000 1.392 147 H HN 0.648 nan 8.280 nan 0.000 0.554 148 N N 1.384 119.913 118.700 -0.286 0.000 2.171 148 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 148 N C 2.232 177.669 175.510 -0.121 0.000 1.021 148 N CA 1.273 54.125 53.050 -0.331 0.000 0.854 148 N CB -0.592 37.734 38.487 -0.268 0.000 0.994 148 N HN 0.224 nan 8.380 nan 0.000 0.426 149 V N 1.635 121.520 119.914 -0.047 0.000 2.332 149 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 149 V C 2.581 178.640 176.094 -0.058 0.000 1.055 149 V CA 1.245 63.531 62.300 -0.023 0.000 1.038 149 V CB -0.696 31.148 31.823 0.034 0.000 0.651 149 V HN 0.060 nan 8.190 nan 0.000 0.450 150 V N -0.141 119.732 119.914 -0.068 0.000 2.332 150 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 150 V C 2.008 178.045 176.094 -0.096 0.000 1.055 150 V CA 1.736 63.955 62.300 -0.134 0.000 1.038 150 V CB -0.671 31.041 31.823 -0.185 0.000 0.651 150 V HN 0.495 nan 8.190 nan 0.000 0.450 151 L N 0.419 121.608 121.223 -0.056 0.000 2.693 151 L HA 0.388 4.728 4.340 -0.000 0.000 0.242 151 L C 0.932 177.785 176.870 -0.029 0.000 1.157 151 L CA 0.324 55.152 54.840 -0.019 0.000 0.929 151 L CB -1.310 40.768 42.059 0.032 0.000 1.103 151 L HN 0.416 nan 8.230 nan 0.000 0.430 152 A N 1.330 124.123 122.820 -0.044 0.000 5.100 152 A HA -0.190 4.130 4.320 -0.000 0.000 0.533 152 A C 0.120 177.687 177.584 -0.028 0.000 1.142 152 A CA 0.809 52.823 52.037 -0.039 0.000 0.463 152 A CB -0.794 18.183 19.000 -0.038 0.000 3.021 152 A HN 0.749 nan 8.150 nan 0.000 0.487 153 N N 0.000 118.684 118.700 -0.026 0.000 1.763 153 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 153 N CA 0.000 53.039 53.050 -0.019 0.000 0.885 153 N CB 0.000 38.478 38.487 -0.015 0.000 1.341 153 N HN 0.000 nan 8.380 nan 0.000 0.667