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 2qhr_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQVVESGGG LVKPGGSLKL ScAASGFAFS SYDMSWVRQT PEKRLEWVAY DATA SEQUENCE IRGGGYTYYP DTVKGRFTIS RDNAKNTLYL QLKSEDTAMY YcSRHIYYGM DATA SEQUENCE DYWGQGTSVT VSSAKTTAPS VYPLAPVCGD TTGSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.591 176.600 -0.015 0.000 1.382 1 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 1 E CB 0.000 29.710 29.700 0.016 0.000 0.812 2 V N 2.527 122.384 119.914 -0.096 0.000 2.485 2 V HA 0.303 4.424 4.120 0.000 0.000 0.287 2 V C 0.268 176.311 176.094 -0.084 0.000 1.022 2 V CA 0.479 62.661 62.300 -0.197 0.000 1.067 2 V CB 0.407 31.707 31.823 -0.871 0.000 0.967 2 V HN 0.627 nan 8.190 nan 0.000 0.479 3 Q N 3.269 123.098 119.800 0.048 0.000 2.337 3 Q HA 0.660 5.001 4.340 0.000 0.000 0.270 3 Q C -1.173 174.900 176.000 0.121 0.000 1.043 3 Q CA -0.669 55.173 55.803 0.064 0.000 0.794 3 Q CB 2.797 31.556 28.738 0.035 0.000 1.281 3 Q HN 0.724 nan 8.270 nan 0.000 0.446 4 V N -0.531 119.438 119.914 0.093 0.000 2.525 4 V HA 0.661 4.782 4.120 0.000 0.000 0.299 4 V C -0.635 175.486 176.094 0.044 0.000 1.034 4 V CA -0.763 61.577 62.300 0.066 0.000 0.863 4 V CB 1.635 33.495 31.823 0.062 0.000 0.999 4 V HN 0.434 nan 8.190 nan 0.000 0.423 5 V N 4.216 124.137 119.914 0.010 0.000 2.349 5 V HA 0.489 4.609 4.120 0.000 0.000 0.284 5 V C -0.094 176.020 176.094 0.035 0.000 1.014 5 V CA -0.323 61.995 62.300 0.029 0.000 0.826 5 V CB 1.187 33.016 31.823 0.009 0.000 1.009 5 V HN 1.046 nan 8.190 nan 0.000 0.431 6 E N 2.829 123.080 120.200 0.085 0.000 2.343 6 E HA 0.665 5.015 4.350 0.000 0.000 0.269 6 E C 0.141 176.815 176.600 0.124 0.000 1.047 6 E CA -0.151 56.344 56.400 0.158 0.000 0.874 6 E CB 1.316 31.180 29.700 0.273 0.000 1.033 6 E HN 0.819 nan 8.360 nan 0.000 0.409 7 S N -0.022 115.754 115.700 0.128 0.000 2.638 7 S HA 0.760 5.230 4.470 0.000 0.000 0.274 7 S C 0.586 175.211 174.600 0.042 0.000 1.157 7 S CA -0.430 57.810 58.200 0.066 0.000 0.826 7 S CB 1.680 64.902 63.200 0.038 0.000 1.139 7 S HN 0.974 nan 8.310 nan 0.000 0.474 8 G N -0.420 108.378 108.800 -0.003 0.000 2.201 8 G HA2 0.050 4.010 3.960 0.000 0.000 0.212 8 G HA3 0.050 4.010 3.960 0.000 0.000 0.212 8 G C 0.607 175.455 174.900 -0.087 0.000 0.994 8 G CA -0.011 45.062 45.100 -0.045 0.000 0.644 8 G HN 1.531 nan 8.290 nan 0.000 0.508 9 G N -0.053 108.706 108.800 -0.069 0.000 2.544 9 G HA2 0.710 4.670 3.960 0.000 0.000 0.242 9 G HA3 0.710 4.670 3.960 0.000 0.000 0.242 9 G C 0.533 175.386 174.900 -0.079 0.000 1.247 9 G CA 0.773 45.819 45.100 -0.090 0.000 0.840 9 G HN 1.562 nan 8.290 nan 0.000 0.578 10 G N -0.523 108.226 108.800 -0.085 0.000 2.427 10 G HA2 0.502 4.462 3.960 0.000 0.000 0.306 10 G HA3 0.502 4.462 3.960 0.000 0.000 0.306 10 G C -1.611 173.251 174.900 -0.063 0.000 1.280 10 G CA -0.722 44.333 45.100 -0.075 0.000 0.837 10 G HN 1.067 nan 8.290 nan 0.000 0.482 11 L N 0.599 121.787 121.223 -0.058 0.000 2.326 11 L HA 0.776 5.116 4.340 0.000 0.000 0.278 11 L C -0.301 176.565 176.870 -0.007 0.000 1.092 11 L CA -0.351 54.475 54.840 -0.022 0.000 0.810 11 L CB 1.422 43.468 42.059 -0.023 0.000 1.153 11 L HN 0.523 nan 8.230 nan 0.000 0.439 12 V N 3.835 123.758 119.914 0.015 0.000 2.925 12 V HA 0.492 4.612 4.120 0.000 0.000 0.311 12 V C -0.503 175.615 176.094 0.039 0.000 1.104 12 V CA -1.143 61.161 62.300 0.007 0.000 0.954 12 V CB 1.638 33.448 31.823 -0.022 0.000 1.022 12 V HN 0.833 nan 8.190 nan 0.000 0.427 13 K N 1.991 122.411 120.400 0.033 0.000 2.154 13 K HA 0.499 4.819 4.320 0.000 0.000 0.264 13 K C -2.729 173.890 176.600 0.032 0.000 1.008 13 K CA -1.451 54.861 56.287 0.042 0.000 0.937 13 K CB 0.968 33.489 32.500 0.035 0.000 1.002 13 K HN 0.335 nan 8.250 nan 0.000 0.469 14 P HA -0.047 nan 4.420 nan 0.000 0.265 14 P C 0.586 177.898 177.300 0.021 0.000 1.187 14 P CA 1.239 64.359 63.100 0.032 0.000 0.766 14 P CB 0.408 32.126 31.700 0.030 0.000 0.820 15 G N 1.207 110.019 108.800 0.020 0.000 2.234 15 G HA2 -0.192 3.768 3.960 0.000 0.000 0.260 15 G HA3 -0.192 3.768 3.960 0.000 0.000 0.260 15 G C 0.686 175.589 174.900 0.005 0.000 0.987 15 G CA 0.065 45.173 45.100 0.012 0.000 0.625 15 G HN 0.897 nan 8.290 nan 0.000 0.532 16 G N -0.266 108.535 108.800 0.003 0.000 2.553 16 G HA2 0.723 4.683 3.960 0.000 0.000 0.278 16 G HA3 0.723 4.683 3.960 0.000 0.000 0.278 16 G C 0.330 175.214 174.900 -0.027 0.000 1.349 16 G CA 1.047 46.140 45.100 -0.012 0.000 1.037 16 G HN 1.785 nan 8.290 nan 0.000 0.508 17 S N -2.035 113.637 115.700 -0.048 0.000 2.651 17 S HA 0.776 5.246 4.470 0.000 0.000 0.279 17 S C -1.402 173.130 174.600 -0.112 0.000 1.148 17 S CA -0.757 57.395 58.200 -0.079 0.000 0.837 17 S CB 2.090 65.246 63.200 -0.073 0.000 1.138 17 S HN 1.086 nan 8.310 nan 0.000 0.478 18 L N 0.348 121.469 121.223 -0.170 0.000 2.556 18 L HA 0.699 5.040 4.340 0.000 0.000 0.257 18 L C -1.597 175.123 176.870 -0.249 0.000 0.955 18 L CA -0.344 54.377 54.840 -0.199 0.000 0.850 18 L CB 2.205 44.120 42.059 -0.240 0.000 1.398 18 L HN 1.011 nan 8.230 nan 0.000 0.412 19 K N 4.002 124.279 120.400 -0.205 0.000 2.463 19 K HA 0.694 5.014 4.320 0.000 0.000 0.255 19 K C -1.714 174.778 176.600 -0.180 0.000 0.942 19 K CA -0.532 55.635 56.287 -0.200 0.000 0.814 19 K CB 1.060 33.488 32.500 -0.120 0.000 1.122 19 K HN 0.666 nan 8.250 nan 0.000 0.425 20 L N 2.428 123.481 121.223 -0.283 0.000 2.325 20 L HA 0.464 4.804 4.340 0.000 0.000 0.279 20 L C -0.119 176.774 176.870 0.037 0.000 1.054 20 L CA -0.763 53.934 54.840 -0.239 0.000 0.804 20 L CB 1.860 43.538 42.059 -0.636 0.000 1.200 20 L HN 0.620 nan 8.230 nan 0.000 0.436 21 S N 0.422 116.225 115.700 0.172 0.000 2.600 21 S HA 0.545 5.015 4.470 0.000 0.000 0.300 21 S C -1.113 173.622 174.600 0.225 0.000 1.087 21 S CA -0.595 57.704 58.200 0.166 0.000 0.965 21 S CB 2.174 65.419 63.200 0.075 0.000 1.089 21 S HN 0.719 nan 8.310 nan 0.000 0.496 22 c N 2.562 121.173 118.600 0.018 0.000 2.442 22 c HA 0.782 5.352 4.570 0.000 0.000 0.335 22 c C -0.056 173.906 174.090 -0.214 0.000 1.134 22 c CA -0.494 55.798 56.329 -0.061 0.000 1.344 22 c CB -0.938 41.446 42.510 -0.210 0.000 1.956 22 c HN 0.970 nan 8.230 nan 0.000 0.438 23 A N 4.730 127.446 122.820 -0.174 0.000 2.309 23 A HA 0.766 5.086 4.320 0.000 0.000 0.290 23 A C 0.334 177.770 177.584 -0.246 0.000 1.206 23 A CA 0.244 52.135 52.037 -0.244 0.000 0.850 23 A CB 0.445 19.352 19.000 -0.154 0.000 1.118 23 A HN 1.793 nan 8.150 nan 0.000 0.523 24 A N 2.543 125.114 122.820 -0.415 0.000 2.325 24 A HA 0.867 5.188 4.320 0.000 0.000 0.333 24 A C 0.249 177.614 177.584 -0.365 0.000 1.155 24 A CA 0.136 51.976 52.037 -0.328 0.000 0.814 24 A CB 0.851 19.558 19.000 -0.488 0.000 1.206 24 A HN 2.093 nan 8.150 nan 0.000 0.482 25 S N -0.357 115.213 115.700 -0.217 0.000 2.596 25 S HA 0.705 5.175 4.470 0.000 0.000 0.270 25 S C 0.345 174.912 174.600 -0.055 0.000 1.155 25 S CA 0.180 58.256 58.200 -0.207 0.000 0.827 25 S CB 1.060 64.188 63.200 -0.120 0.000 1.130 25 S HN 2.643 nan 8.310 nan 0.000 0.467 26 G N 0.184 108.950 108.800 -0.057 0.000 2.157 26 G HA2 -0.059 3.901 3.960 0.000 0.000 0.248 26 G HA3 -0.059 3.901 3.960 0.000 0.000 0.248 26 G C -0.213 174.786 174.900 0.165 0.000 0.979 26 G CA 0.638 45.767 45.100 0.049 0.000 0.650 26 G HN 2.013 nan 8.290 nan 0.000 0.529 27 F N -3.035 116.864 119.950 -0.085 0.000 2.779 27 F HA 0.813 5.340 4.527 0.000 0.000 0.316 27 F C -0.236 175.596 175.800 0.053 0.000 1.164 27 F CA -1.643 56.322 58.000 -0.057 0.000 0.924 27 F CB 0.853 39.726 39.000 -0.211 0.000 1.348 27 F HN 0.693 nan 8.300 nan 0.000 0.467 28 A N 1.707 124.714 122.820 0.311 0.000 2.666 28 A HA 0.374 4.694 4.320 0.000 0.000 0.312 28 A C 0.410 178.171 177.584 0.295 0.000 1.471 28 A CA -0.424 51.737 52.037 0.207 0.000 1.134 28 A CB -1.160 17.985 19.000 0.242 0.000 1.129 28 A HN 0.904 nan 8.150 nan 0.000 0.539 29 F N 3.462 123.286 119.950 -0.209 0.000 2.126 29 F HA -0.224 4.303 4.527 0.000 0.000 0.299 29 F C 2.386 178.277 175.800 0.152 0.000 1.096 29 F CA 2.471 60.363 58.000 -0.180 0.000 1.255 29 F CB -0.061 38.688 39.000 -0.418 0.000 0.997 29 F HN 0.527 nan 8.300 nan 0.000 0.479 30 S N -1.287 114.459 115.700 0.077 0.000 2.547 30 S HA -0.087 4.383 4.470 0.000 0.000 0.235 30 S C 1.721 176.324 174.600 0.006 0.000 0.980 30 S CA 0.931 59.117 58.200 -0.022 0.000 0.941 30 S CB -0.782 62.451 63.200 0.056 0.000 0.763 30 S HN 0.328 nan 8.310 nan 0.000 0.532 31 S N 0.105 115.872 115.700 0.112 0.000 2.562 31 S HA 0.270 4.740 4.470 0.000 0.000 0.221 31 S C -0.459 174.066 174.600 -0.125 0.000 0.975 31 S CA -0.101 58.114 58.200 0.026 0.000 0.918 31 S CB -0.210 63.037 63.200 0.078 0.000 0.772 31 S HN 0.667 nan 8.310 nan 0.000 0.531 32 Y N 1.607 121.906 120.300 -0.000 0.000 2.446 32 Y HA 0.359 4.909 4.550 0.000 0.000 0.345 32 Y C -0.120 175.705 175.900 -0.125 0.000 0.984 32 Y CA -1.498 56.612 58.100 0.016 0.000 1.058 32 Y CB 1.005 39.547 38.460 0.136 0.000 1.220 32 Y HN 0.004 nan 8.280 nan 0.000 0.455 33 D N 3.654 124.108 120.400 0.089 0.000 2.341 33 D HA 0.289 4.929 4.640 0.000 0.000 0.245 33 D C -0.265 176.089 176.300 0.091 0.000 1.106 33 D CA 0.268 54.230 54.000 -0.063 0.000 0.905 33 D CB 1.040 41.794 40.800 -0.077 0.000 1.202 33 D HN 0.322 nan 8.370 nan 0.000 0.426 34 M N 0.602 120.167 119.600 -0.058 0.000 2.572 34 M HA 0.380 4.860 4.480 0.000 0.000 0.299 34 M C -0.416 175.946 176.300 0.102 0.000 1.205 34 M CA -0.699 54.619 55.300 0.030 0.000 0.876 34 M CB 1.952 34.530 32.600 -0.038 0.000 1.728 34 M HN 0.137 nan 8.290 nan 0.000 0.458 35 S N 0.112 115.863 115.700 0.084 0.000 2.667 35 S HA 0.732 5.202 4.470 0.000 0.000 0.292 35 S C -1.907 172.698 174.600 0.007 0.000 1.126 35 S CA -0.651 57.722 58.200 0.288 0.000 0.881 35 S CB 1.792 65.355 63.200 0.605 0.000 1.132 35 S HN 0.621 nan 8.310 nan 0.000 0.492 36 W N 1.120 122.523 121.300 0.172 0.000 2.529 36 W HA 0.687 5.347 4.660 0.000 0.000 0.321 36 W C -1.003 175.582 176.519 0.111 0.000 1.047 36 W CA -0.456 56.975 57.345 0.143 0.000 1.216 36 W CB 1.319 30.890 29.460 0.185 0.000 1.357 36 W HN 0.297 nan 8.180 nan 0.000 0.489 37 V N 4.241 124.372 119.914 0.362 0.000 2.656 37 V HA 0.590 4.710 4.120 0.000 0.000 0.307 37 V C -0.100 176.184 176.094 0.316 0.000 1.051 37 V CA -1.352 61.143 62.300 0.324 0.000 0.893 37 V CB 1.686 33.695 31.823 0.310 0.000 0.999 37 V HN 0.579 nan 8.190 nan 0.000 0.426 38 R N 3.044 123.609 120.500 0.108 0.000 2.787 38 R HA 0.801 5.142 4.340 0.000 0.000 0.271 38 R C -0.883 175.440 176.300 0.039 0.000 0.993 38 R CA -0.870 55.124 56.100 -0.177 0.000 0.993 38 R CB 2.081 31.923 30.300 -0.764 0.000 1.155 38 R HN 0.673 nan 8.270 nan 0.000 0.486 39 Q N 1.668 121.466 119.800 -0.002 0.000 2.310 39 Q HA 0.220 4.560 4.340 0.000 0.000 0.270 39 Q C -0.862 175.160 176.000 0.038 0.000 1.025 39 Q CA -0.708 55.158 55.803 0.105 0.000 0.772 39 Q CB 2.099 30.993 28.738 0.260 0.000 1.253 39 Q HN 0.854 nan 8.270 nan 0.000 0.450 40 T N 0.855 115.439 114.554 0.051 0.000 2.748 40 T HA 0.221 4.572 4.350 0.000 0.000 0.304 40 T C -1.820 172.917 174.700 0.062 0.000 1.041 40 T CA -1.108 61.023 62.100 0.051 0.000 1.033 40 T CB 0.399 69.301 68.868 0.056 0.000 0.995 40 T HN 0.452 nan 8.240 nan 0.000 0.536 41 P HA -0.012 nan 4.420 nan 0.000 0.219 41 P C 0.794 178.133 177.300 0.066 0.000 1.146 41 P CA 0.859 64.004 63.100 0.074 0.000 0.808 41 P CB -0.034 31.718 31.700 0.086 0.000 0.779 42 E N -0.629 119.607 120.200 0.060 0.000 2.494 42 E HA 0.010 4.360 4.350 0.000 0.000 0.193 42 E C 0.484 177.114 176.600 0.051 0.000 1.074 42 E CA 0.183 56.614 56.400 0.052 0.000 0.867 42 E CB -0.301 29.427 29.700 0.047 0.000 0.924 42 E HN -0.013 nan 8.360 nan 0.000 0.502 43 K N -1.095 119.340 120.400 0.059 0.000 3.493 43 K HA -0.185 4.136 4.320 0.000 0.000 0.295 43 K C 0.032 176.669 176.600 0.062 0.000 1.356 43 K CA 0.401 56.724 56.287 0.060 0.000 0.942 43 K CB -1.713 30.814 32.500 0.044 0.000 1.365 43 K HN 0.138 nan 8.250 nan 0.000 0.472 44 R N 1.825 122.364 120.500 0.065 0.000 2.298 44 R HA 0.398 4.738 4.340 0.000 0.000 0.310 44 R C 0.006 176.364 176.300 0.097 0.000 1.068 44 R CA -0.225 55.917 56.100 0.070 0.000 0.957 44 R CB 0.338 30.676 30.300 0.064 0.000 1.003 44 R HN 0.167 nan 8.270 nan 0.000 0.454 45 L N 3.387 124.680 121.223 0.117 0.000 2.349 45 L HA 0.378 4.718 4.340 0.000 0.000 0.275 45 L C 0.354 177.334 176.870 0.184 0.000 1.115 45 L CA 0.044 54.991 54.840 0.178 0.000 0.820 45 L CB 1.011 43.194 42.059 0.208 0.000 1.135 45 L HN 0.648 nan 8.230 nan 0.000 0.445 46 E N 2.784 123.104 120.200 0.200 0.000 2.260 46 E HA 0.101 4.451 4.350 0.000 0.000 0.266 46 E C -1.596 175.159 176.600 0.258 0.000 0.887 46 E CA -0.805 55.718 56.400 0.204 0.000 0.777 46 E CB 1.260 31.035 29.700 0.126 0.000 1.205 46 E HN 0.501 nan 8.360 nan 0.000 0.414 47 W N 6.331 127.728 121.300 0.163 0.000 2.308 47 W HA 0.171 4.831 4.660 0.000 0.000 0.324 47 W C 0.296 176.949 176.519 0.223 0.000 1.387 47 W CA 0.140 57.598 57.345 0.188 0.000 1.250 47 W CB 0.857 30.412 29.460 0.159 0.000 1.257 47 W HN 0.352 nan 8.180 nan 0.000 0.554 48 V N 3.047 122.574 119.914 -0.645 0.000 3.604 48 V HA 0.696 4.816 4.120 0.000 0.000 0.277 48 V C 0.376 176.089 176.094 -0.634 0.000 1.399 48 V CA 0.271 62.266 62.300 -0.509 0.000 1.034 48 V CB -0.797 31.071 31.823 0.074 0.000 0.824 48 V HN 1.008 nan 8.190 nan 0.000 0.439 49 A N -0.331 122.009 122.820 -0.801 0.000 2.583 49 A HA 0.720 5.041 4.320 0.000 0.000 0.298 49 A C -1.968 175.852 177.584 0.393 0.000 1.055 49 A CA -0.415 51.523 52.037 -0.166 0.000 0.714 49 A CB 1.165 20.322 19.000 0.260 0.000 1.277 49 A HN 0.767 nan 8.150 nan 0.000 0.406 50 Y N 1.908 122.471 120.300 0.439 0.000 2.442 50 Y HA 0.808 5.358 4.550 0.000 0.000 0.344 50 Y C -0.654 175.407 175.900 0.269 0.000 0.976 50 Y CA -0.617 57.808 58.100 0.542 0.000 1.040 50 Y CB 1.418 40.291 38.460 0.689 0.000 1.228 50 Y HN 0.969 nan 8.280 nan 0.000 0.451 51 I N 4.610 125.006 120.570 -0.291 0.000 3.567 51 I HA 0.435 4.605 4.170 0.000 0.000 0.302 51 I C 0.596 176.350 176.117 -0.605 0.000 1.158 51 I CA -1.238 59.879 61.300 -0.304 0.000 1.027 51 I CB 1.752 39.728 38.000 -0.039 0.000 1.363 51 I HN 0.775 nan 8.210 nan 0.000 0.480 52 R N 0.387 120.808 120.500 -0.132 0.000 2.112 52 R HA 0.231 4.571 4.340 0.000 0.000 0.216 52 R C 1.101 177.335 176.300 -0.110 0.000 1.080 52 R CA 1.011 57.021 56.100 -0.149 0.000 0.996 52 R CB -0.428 29.798 30.300 -0.123 0.000 0.902 52 R HN 0.659 nan 8.270 nan 0.000 0.449 53 G N -0.420 108.343 108.800 -0.061 0.000 3.126 53 G HA2 0.317 4.277 3.960 0.000 0.000 0.224 53 G HA3 0.317 4.277 3.960 0.000 0.000 0.224 53 G C 0.825 175.708 174.900 -0.028 0.000 1.142 53 G CA 0.081 45.159 45.100 -0.036 0.000 0.759 53 G HN 0.570 nan 8.290 nan 0.000 0.550 54 G N -0.689 108.093 108.800 -0.031 0.000 2.179 54 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 54 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 54 G C 1.323 176.186 174.900 -0.061 0.000 0.977 54 G CA 0.537 45.622 45.100 -0.024 0.000 0.641 54 G HN 1.030 nan 8.290 nan 0.000 0.533 55 G N -0.851 107.886 108.800 -0.105 0.000 2.484 55 G HA2 0.267 4.227 3.960 0.000 0.000 0.218 55 G HA3 0.267 4.227 3.960 0.000 0.000 0.218 55 G C 0.436 175.021 174.900 -0.524 0.000 1.130 55 G CA 0.975 45.893 45.100 -0.303 0.000 0.784 55 G HN 0.556 nan 8.290 nan 0.000 0.543 56 Y N 0.483 120.737 120.300 -0.077 0.000 2.350 56 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 56 Y C 0.083 175.869 175.900 -0.190 0.000 0.961 56 Y CA -0.978 57.017 58.100 -0.175 0.000 1.100 56 Y CB 2.159 40.584 38.460 -0.059 0.000 1.179 56 Y HN 0.020 nan 8.280 nan 0.000 0.454 57 T N -0.381 114.033 114.554 -0.234 0.000 2.893 57 T HA 0.796 5.146 4.350 0.000 0.000 0.293 57 T C -1.438 173.026 174.700 -0.395 0.000 1.027 57 T CA -0.907 61.086 62.100 -0.179 0.000 0.988 57 T CB 1.475 70.299 68.868 -0.073 0.000 1.043 57 T HN 0.404 nan 8.240 nan 0.000 0.461 58 Y N -0.019 120.249 120.300 -0.055 0.000 2.588 58 Y HA 0.699 5.249 4.550 0.000 0.000 0.343 58 Y C -1.212 174.530 175.900 -0.263 0.000 1.065 58 Y CA -1.286 56.837 58.100 0.039 0.000 1.038 58 Y CB 2.091 40.729 38.460 0.296 0.000 1.297 58 Y HN 0.790 nan 8.280 nan 0.000 0.467 59 Y N 0.944 121.527 120.300 0.473 0.000 2.544 59 Y HA 0.558 5.108 4.550 0.000 0.000 0.342 59 Y C -2.633 173.353 175.900 0.144 0.000 1.062 59 Y CA -2.447 55.710 58.100 0.095 0.000 1.023 59 Y CB 1.850 40.338 38.460 0.046 0.000 1.308 59 Y HN 0.284 nan 8.280 nan 0.000 0.457 60 P HA 0.133 nan 4.420 nan 0.000 0.276 60 P C -0.222 177.150 177.300 0.119 0.000 1.252 60 P CA -0.169 63.067 63.100 0.227 0.000 0.802 60 P CB 1.378 33.184 31.700 0.176 0.000 1.035 61 D N -0.065 120.399 120.400 0.107 0.000 2.190 61 D HA -0.140 4.500 4.640 0.000 0.000 0.200 61 D C 1.808 178.100 176.300 -0.014 0.000 0.992 61 D CA 2.055 56.085 54.000 0.050 0.000 0.854 61 D CB -0.855 39.975 40.800 0.050 0.000 0.936 61 D HN 0.535 nan 8.370 nan 0.000 0.462 62 T N -1.594 112.940 114.554 -0.033 0.000 2.881 62 T HA -0.109 4.241 4.350 0.000 0.000 0.270 62 T C 1.880 176.451 174.700 -0.216 0.000 1.068 62 T CA 1.441 63.488 62.100 -0.089 0.000 1.131 62 T CB -0.292 68.537 68.868 -0.064 0.000 0.871 62 T HN 0.188 nan 8.240 nan 0.000 0.479 63 V N -3.235 116.502 119.914 -0.296 0.000 3.556 63 V HA 0.455 4.576 4.120 0.000 0.000 0.287 63 V C 0.637 176.511 176.094 -0.367 0.000 1.422 63 V CA -0.854 61.100 62.300 -0.575 0.000 1.038 63 V CB -0.537 30.591 31.823 -1.158 0.000 0.850 63 V HN 0.227 nan 8.190 nan 0.000 0.437 64 K N 1.518 121.810 120.400 -0.180 0.000 2.511 64 K HA 0.339 4.659 4.320 0.000 0.000 0.280 64 K C 1.361 177.861 176.600 -0.168 0.000 1.008 64 K CA 1.446 57.644 56.287 -0.149 0.000 1.050 64 K CB 0.057 32.562 32.500 0.008 0.000 0.889 64 K HN 0.852 nan 8.250 nan 0.000 0.484 65 G N 3.653 112.323 108.800 -0.215 0.000 2.217 65 G HA2 -0.295 3.665 3.960 0.000 0.000 0.246 65 G HA3 -0.295 3.665 3.960 0.000 0.000 0.246 65 G C 0.836 175.667 174.900 -0.114 0.000 0.990 65 G CA 0.443 45.461 45.100 -0.137 0.000 0.627 65 G HN 0.712 nan 8.290 nan 0.000 0.522 66 R N -1.407 119.017 120.500 -0.125 0.000 2.257 66 R HA 0.390 4.730 4.340 0.000 0.000 0.195 66 R C 0.060 176.470 176.300 0.182 0.000 0.921 66 R CA 0.192 56.295 56.100 0.006 0.000 1.069 66 R CB 0.445 30.745 30.300 0.001 0.000 1.115 66 R HN 0.243 nan 8.270 nan 0.000 0.571 67 F N 0.864 120.660 119.950 -0.256 0.000 2.480 67 F HA 0.418 4.945 4.527 0.000 0.000 0.329 67 F C 0.065 175.673 175.800 -0.320 0.000 1.091 67 F CA -1.166 56.701 58.000 -0.221 0.000 0.972 67 F CB 2.093 41.022 39.000 -0.118 0.000 1.150 67 F HN -0.305 nan 8.300 nan 0.000 0.467 68 T N 4.557 119.148 114.554 0.061 0.000 2.847 68 T HA 0.457 4.807 4.350 0.000 0.000 0.291 68 T C -0.398 174.464 174.700 0.270 0.000 0.998 68 T CA -0.379 61.813 62.100 0.153 0.000 0.967 68 T CB 1.320 70.230 68.868 0.070 0.000 0.954 68 T HN 0.489 nan 8.240 nan 0.000 0.441 69 I N 3.691 124.551 120.570 0.484 0.000 2.440 69 I HA 0.645 4.815 4.170 0.000 0.000 0.294 69 I C 0.107 176.407 176.117 0.305 0.000 0.995 69 I CA 0.210 61.735 61.300 0.374 0.000 1.306 69 I CB 0.681 38.914 38.000 0.389 0.000 1.407 69 I HN 0.825 nan 8.210 nan 0.000 0.501 70 S N 6.826 122.727 115.700 0.334 0.000 2.688 70 S HA 0.743 5.213 4.470 0.000 0.000 0.275 70 S C -1.046 173.794 174.600 0.401 0.000 1.175 70 S CA -1.077 57.302 58.200 0.299 0.000 0.818 70 S CB 2.046 65.385 63.200 0.230 0.000 1.157 70 S HN 0.882 nan 8.310 nan 0.000 0.482 71 R N -0.155 120.560 120.500 0.359 0.000 2.643 71 R HA 0.687 5.027 4.340 0.000 0.000 0.269 71 R C -2.412 174.108 176.300 0.366 0.000 1.037 71 R CA -0.666 55.665 56.100 0.384 0.000 0.894 71 R CB 1.541 32.026 30.300 0.308 0.000 1.238 71 R HN 0.583 nan 8.270 nan 0.000 0.459 72 D N 1.380 122.011 120.400 0.384 0.000 2.454 72 D HA 0.237 4.877 4.640 0.000 0.000 0.247 72 D C -0.305 176.141 176.300 0.244 0.000 1.129 72 D CA -0.563 53.607 54.000 0.282 0.000 0.877 72 D CB 1.293 42.276 40.800 0.305 0.000 1.082 72 D HN 0.536 nan 8.370 nan 0.000 0.537 73 N N 2.219 121.069 118.700 0.250 0.000 2.309 73 N HA -0.092 4.648 4.740 0.000 0.000 0.182 73 N C 1.604 177.200 175.510 0.144 0.000 1.018 73 N CA 0.962 54.175 53.050 0.272 0.000 0.876 73 N CB 0.026 38.622 38.487 0.181 0.000 0.972 73 N HN 0.548 nan 8.380 nan 0.000 0.434 74 A N 0.776 123.653 122.820 0.096 0.000 2.019 74 A HA -0.088 4.232 4.320 0.000 0.000 0.219 74 A C 1.705 179.300 177.584 0.018 0.000 1.164 74 A CA 1.318 53.385 52.037 0.050 0.000 0.644 74 A CB -0.066 18.961 19.000 0.045 0.000 0.805 74 A HN 0.242 nan 8.150 nan 0.000 0.449 75 K N -1.113 119.292 120.400 0.010 0.000 2.414 75 K HA 0.182 4.502 4.320 0.000 0.000 0.204 75 K C -0.425 176.066 176.600 -0.181 0.000 1.026 75 K CA -0.007 56.249 56.287 -0.052 0.000 1.108 75 K CB 0.072 32.569 32.500 -0.006 0.000 0.855 75 K HN 0.560 nan 8.250 nan 0.000 0.517 76 N N 1.717 120.283 118.700 -0.224 0.000 2.714 76 N HA -0.153 4.587 4.740 0.000 0.000 0.252 76 N C -1.196 173.661 175.510 -1.089 0.000 1.014 76 N CA 0.560 53.206 53.050 -0.673 0.000 0.735 76 N CB -0.625 37.545 38.487 -0.527 0.000 0.924 76 N HN 0.111 nan 8.380 nan 0.000 0.540 77 T N 0.712 114.815 114.554 -0.751 0.000 2.886 77 T HA 0.540 4.891 4.350 0.000 0.000 0.292 77 T C -0.533 173.893 174.700 -0.458 0.000 1.012 77 T CA -0.590 61.124 62.100 -0.644 0.000 0.982 77 T CB 2.302 70.895 68.868 -0.458 0.000 1.018 77 T HN 0.193 nan 8.240 nan 0.000 0.451 78 L N 3.529 124.531 121.223 -0.369 0.000 2.325 78 L HA 0.746 5.086 4.340 0.000 0.000 0.278 78 L C -1.696 175.041 176.870 -0.222 0.000 1.023 78 L CA -0.373 54.445 54.840 -0.036 0.000 0.811 78 L CB 0.733 42.881 42.059 0.148 0.000 1.249 78 L HN 0.627 nan 8.230 nan 0.000 0.431 79 Y N 4.144 124.685 120.300 0.401 0.000 2.570 79 Y HA 0.708 5.258 4.550 0.000 0.000 0.345 79 Y C -0.943 175.098 175.900 0.235 0.000 1.014 79 Y CA -0.937 57.343 58.100 0.300 0.000 1.063 79 Y CB 1.867 40.401 38.460 0.123 0.000 1.272 79 Y HN 0.486 nan 8.280 nan 0.000 0.477 80 L N 2.522 123.708 121.223 -0.062 0.000 2.457 80 L HA 0.473 4.814 4.340 0.000 0.000 0.266 80 L C -0.934 175.705 176.870 -0.385 0.000 0.979 80 L CA -0.547 54.027 54.840 -0.444 0.000 0.857 80 L CB 1.319 42.576 42.059 -1.336 0.000 1.213 80 L HN 0.695 nan 8.230 nan 0.000 0.418 81 Q N 4.034 123.704 119.800 -0.217 0.000 2.260 81 Q HA 0.851 5.191 4.340 0.000 0.000 0.242 81 Q C -1.734 174.067 176.000 -0.331 0.000 0.932 81 Q CA 0.015 55.682 55.803 -0.227 0.000 0.891 81 Q CB 1.327 29.996 28.738 -0.114 0.000 1.222 81 Q HN 0.722 nan 8.270 nan 0.000 0.453 82 L N 1.961 123.218 121.223 0.055 0.000 2.643 82 L HA 0.472 4.812 4.340 0.000 0.000 0.256 82 L C -1.173 175.737 176.870 0.068 0.000 0.931 82 L CA -0.745 54.144 54.840 0.082 0.000 0.895 82 L CB 2.369 44.455 42.059 0.044 0.000 1.430 82 L HN 0.618 nan 8.230 nan 0.000 0.419 83 K N 0.234 120.686 120.400 0.086 0.000 2.267 83 K HA 0.501 4.822 4.320 0.000 0.000 0.246 83 K C 0.487 177.135 176.600 0.080 0.000 0.954 83 K CA -0.769 55.558 56.287 0.066 0.000 0.824 83 K CB 2.080 34.612 32.500 0.052 0.000 1.167 83 K HN 0.479 nan 8.250 nan 0.000 0.431 84 S N 1.573 117.314 115.700 0.067 0.000 2.380 84 S HA -0.201 4.269 4.470 0.000 0.000 0.229 84 S C 1.329 175.984 174.600 0.091 0.000 1.043 84 S CA 1.775 60.021 58.200 0.077 0.000 1.038 84 S CB -0.248 62.988 63.200 0.060 0.000 0.872 84 S HN 0.740 nan 8.310 nan 0.000 0.456 85 E N 1.123 121.371 120.200 0.081 0.000 2.516 85 E HA -0.094 4.256 4.350 0.000 0.000 0.199 85 E C 0.192 176.861 176.600 0.116 0.000 1.069 85 E CA 0.599 57.049 56.400 0.084 0.000 0.876 85 E CB -0.284 29.452 29.700 0.059 0.000 0.843 85 E HN 0.447 nan 8.360 nan 0.000 0.530 86 D N 1.526 122.019 120.400 0.155 0.000 2.347 86 D HA -0.008 4.632 4.640 0.000 0.000 0.213 86 D C 0.003 176.480 176.300 0.296 0.000 0.985 86 D CA 0.372 54.526 54.000 0.258 0.000 0.879 86 D CB 0.017 40.998 40.800 0.302 0.000 0.919 86 D HN 0.039 nan 8.370 nan 0.000 0.526 87 T N 1.579 116.254 114.554 0.201 0.000 2.822 87 T HA 0.344 4.694 4.350 0.000 0.000 0.288 87 T C 0.237 175.046 174.700 0.182 0.000 0.991 87 T CA 0.268 62.481 62.100 0.189 0.000 1.176 87 T CB 0.496 69.452 68.868 0.147 0.000 0.951 87 T HN 0.185 nan 8.240 nan 0.000 0.526 88 A N 3.903 126.848 122.820 0.208 0.000 2.522 88 A HA 0.590 4.910 4.320 0.000 0.000 0.294 88 A C -1.029 176.619 177.584 0.108 0.000 1.001 88 A CA -1.012 51.078 52.037 0.088 0.000 0.642 88 A CB 0.857 19.789 19.000 -0.113 0.000 1.326 88 A HN 0.694 nan 8.150 nan 0.000 0.435 89 M N 1.154 120.731 119.600 -0.039 0.000 2.180 89 M HA 0.643 5.123 4.480 0.000 0.000 0.358 89 M C -1.690 174.451 176.300 -0.264 0.000 1.233 89 M CA 0.154 55.385 55.300 -0.115 0.000 1.114 89 M CB -0.197 32.262 32.600 -0.234 0.000 1.594 89 M HN 0.474 nan 8.290 nan 0.000 0.467 90 Y N 4.823 125.017 120.300 -0.177 0.000 2.331 90 Y HA 0.473 5.023 4.550 0.000 0.000 0.338 90 Y C -1.273 174.663 175.900 0.059 0.000 0.976 90 Y CA -0.362 57.752 58.100 0.022 0.000 1.137 90 Y CB 0.963 39.483 38.460 0.100 0.000 1.172 90 Y HN 0.544 nan 8.280 nan 0.000 0.478 91 Y N 1.949 122.525 120.300 0.461 0.000 2.377 91 Y HA 0.392 4.942 4.550 0.000 0.000 0.339 91 Y C 0.077 176.028 175.900 0.085 0.000 1.011 91 Y CA -1.404 56.883 58.100 0.311 0.000 1.093 91 Y CB 1.279 39.968 38.460 0.381 0.000 1.201 91 Y HN 0.594 nan 8.280 nan 0.000 0.455 92 c N 3.946 122.482 118.600 -0.107 0.000 2.435 92 c HA 0.785 5.355 4.570 0.000 0.000 0.375 92 c C 0.071 173.948 174.090 -0.355 0.000 1.281 92 c CA -0.222 55.716 56.329 -0.652 0.000 1.963 92 c CB -1.375 40.685 42.510 -0.751 0.000 2.490 92 c HN 0.871 nan 8.230 nan 0.000 0.557 93 S N 6.024 121.442 115.700 -0.470 0.000 2.541 93 S HA 0.571 5.042 4.470 0.000 0.000 0.280 93 S C -0.947 173.377 174.600 -0.460 0.000 1.112 93 S CA -0.748 57.085 58.200 -0.612 0.000 0.925 93 S CB 1.147 63.633 63.200 -1.190 0.000 1.067 93 S HN 1.022 nan 8.310 nan 0.000 0.479 94 R N 2.111 122.387 120.500 -0.374 0.000 2.312 94 R HA 0.320 4.660 4.340 0.000 0.000 0.311 94 R C -0.507 175.656 176.300 -0.228 0.000 1.004 94 R CA -0.480 55.479 56.100 -0.235 0.000 0.902 94 R CB 0.425 30.529 30.300 -0.326 0.000 1.073 94 R HN 0.792 nan 8.270 nan 0.000 0.457 95 H N 3.885 122.990 119.070 0.058 0.000 2.629 95 H HA 0.060 4.616 4.556 0.000 0.000 0.357 95 H C 0.471 175.941 175.328 0.237 0.000 1.121 95 H CA -0.173 55.951 56.048 0.126 0.000 1.406 95 H CB 1.090 30.957 29.762 0.175 0.000 1.456 95 H HN 0.587 nan 8.280 nan 0.000 0.579 96 I N 2.895 123.648 120.570 0.305 0.000 2.845 96 I HA -0.190 3.980 4.170 0.000 0.000 0.296 96 I C 0.141 176.466 176.117 0.348 0.000 1.216 96 I CA 0.037 61.517 61.300 0.301 0.000 1.438 96 I CB 0.113 38.226 38.000 0.189 0.000 1.342 96 I HN 0.481 nan 8.210 nan 0.000 0.577 97 Y N 7.840 128.284 120.300 0.240 0.000 2.810 97 Y HA -0.202 4.349 4.550 0.000 0.000 0.332 97 Y C 0.537 176.461 175.900 0.039 0.000 1.243 97 Y CA 0.505 58.606 58.100 0.003 0.000 1.537 97 Y CB 0.257 38.681 38.460 -0.062 0.000 1.265 97 Y HN 0.622 nan 8.280 nan 0.000 0.572 98 Y N 4.729 124.699 120.300 -0.551 0.000 2.224 98 Y HA -0.118 4.432 4.550 0.000 0.000 0.289 98 Y C 2.184 177.875 175.900 -0.348 0.000 1.146 98 Y CA 1.889 59.760 58.100 -0.381 0.000 1.182 98 Y CB -0.486 37.742 38.460 -0.387 0.000 0.983 98 Y HN 0.834 nan 8.280 nan 0.000 0.524 99 G N 0.274 108.766 108.800 -0.513 0.000 2.615 99 G HA2 -0.203 3.757 3.960 0.000 0.000 0.213 99 G HA3 -0.203 3.757 3.960 0.000 0.000 0.213 99 G C 0.578 175.474 174.900 -0.006 0.000 1.135 99 G CA 0.139 45.140 45.100 -0.166 0.000 0.772 99 G HN 0.336 nan 8.290 nan 0.000 0.542 100 M N 2.087 121.713 119.600 0.044 0.000 2.264 100 M HA 0.137 4.617 4.480 0.000 0.000 0.340 100 M C 0.912 177.241 176.300 0.048 0.000 1.420 100 M CA -0.317 54.899 55.300 -0.140 0.000 1.254 100 M CB 1.097 33.453 32.600 -0.406 0.000 1.575 100 M HN 0.182 nan 8.290 nan 0.000 0.452 101 D N 2.114 122.526 120.400 0.020 0.000 2.333 101 D HA -0.084 4.556 4.640 0.000 0.000 0.208 101 D C -0.417 175.833 176.300 -0.084 0.000 0.984 101 D CA 0.952 54.975 54.000 0.038 0.000 0.873 101 D CB 0.187 41.041 40.800 0.090 0.000 0.935 101 D HN 0.405 nan 8.370 nan 0.000 0.521 102 Y N -1.392 118.886 120.300 -0.037 0.000 2.470 102 Y HA 0.425 4.975 4.550 0.000 0.000 0.341 102 Y C -1.224 174.666 175.900 -0.016 0.000 1.021 102 Y CA -1.161 56.940 58.100 0.001 0.000 1.025 102 Y CB 1.647 39.986 38.460 -0.201 0.000 1.266 102 Y HN -0.244 nan 8.280 nan 0.000 0.448 103 W N 1.409 122.693 121.300 -0.027 0.000 2.819 103 W HA 0.681 5.341 4.660 0.000 0.000 0.337 103 W C 0.272 176.800 176.519 0.016 0.000 1.077 103 W CA -1.261 56.049 57.345 -0.058 0.000 1.226 103 W CB 1.525 30.861 29.460 -0.208 0.000 1.419 103 W HN 0.687 nan 8.180 nan 0.000 0.502 104 G N 1.089 110.052 108.800 0.272 0.000 2.653 104 G HA2 0.103 4.063 3.960 0.000 0.000 0.265 104 G HA3 0.103 4.063 3.960 0.000 0.000 0.265 104 G C 0.519 175.631 174.900 0.354 0.000 1.237 104 G CA -0.316 44.936 45.100 0.253 0.000 0.946 104 G HN 0.472 nan 8.290 nan 0.000 0.522 105 Q N -0.282 119.680 119.800 0.270 0.000 2.364 105 Q HA 0.123 4.463 4.340 0.000 0.000 0.207 105 Q C 1.342 177.555 176.000 0.355 0.000 0.970 105 Q CA 1.034 57.005 55.803 0.280 0.000 0.888 105 Q CB -0.218 28.619 28.738 0.164 0.000 0.951 105 Q HN 1.194 nan 8.270 nan 0.000 0.469 106 G N 0.384 109.372 108.800 0.313 0.000 2.712 106 G HA2 -0.165 3.796 3.960 0.000 0.000 0.686 106 G HA3 -0.165 3.796 3.960 0.000 0.000 0.686 106 G C -0.857 174.081 174.900 0.064 0.000 1.181 106 G CA -0.159 44.979 45.100 0.062 0.000 0.762 106 G HN 0.096 nan 8.290 nan 0.000 0.641 107 T N -0.176 114.426 114.554 0.080 0.000 2.841 107 T HA 0.679 5.029 4.350 0.000 0.000 0.283 107 T C 0.387 175.126 174.700 0.065 0.000 1.000 107 T CA 0.571 62.716 62.100 0.076 0.000 0.977 107 T CB 1.415 70.342 68.868 0.098 0.000 0.979 107 T HN 1.647 nan 8.240 nan 0.000 0.446 108 S N 3.507 119.226 115.700 0.032 0.000 2.489 108 S HA 0.585 5.055 4.470 0.000 0.000 0.277 108 S C -0.521 174.103 174.600 0.039 0.000 1.230 108 S CA -0.530 57.696 58.200 0.042 0.000 1.053 108 S CB 0.097 63.303 63.200 0.011 0.000 0.955 108 S HN 0.577 nan 8.310 nan 0.000 0.488 109 V N 5.265 125.239 119.914 0.100 0.000 2.448 109 V HA 0.494 4.614 4.120 0.000 0.000 0.295 109 V C -0.079 176.064 176.094 0.083 0.000 1.025 109 V CA -0.651 61.671 62.300 0.036 0.000 0.859 109 V CB 1.959 33.733 31.823 -0.080 0.000 0.988 109 V HN 0.927 nan 8.190 nan 0.000 0.431 110 T N 4.256 118.837 114.554 0.045 0.000 2.815 110 T HA 0.513 4.863 4.350 0.000 0.000 0.289 110 T C -0.472 174.281 174.700 0.089 0.000 1.000 110 T CA -0.357 61.795 62.100 0.087 0.000 0.958 110 T CB 1.478 70.389 68.868 0.072 0.000 0.944 110 T HN 0.333 nan 8.240 nan 0.000 0.442 111 V N 3.384 123.364 119.914 0.111 0.000 2.328 111 V HA 0.788 4.908 4.120 0.000 0.000 0.278 111 V C 0.026 176.193 176.094 0.122 0.000 1.021 111 V CA -0.431 61.927 62.300 0.096 0.000 0.838 111 V CB 1.164 33.037 31.823 0.083 0.000 0.999 111 V HN 0.913 nan 8.190 nan 0.000 0.447 112 S N 2.845 118.626 115.700 0.135 0.000 2.537 112 S HA 0.380 4.850 4.470 0.000 0.000 0.271 112 S C 0.515 175.181 174.600 0.109 0.000 1.148 112 S CA 0.132 58.416 58.200 0.140 0.000 0.868 112 S CB 2.160 65.520 63.200 0.268 0.000 1.115 112 S HN 0.930 nan 8.310 nan 0.000 0.461 113 S N 2.341 118.068 115.700 0.047 0.000 2.577 113 S HA 0.501 4.971 4.470 0.000 0.000 0.219 113 S C 0.840 175.421 174.600 -0.031 0.000 0.962 113 S CA 0.168 58.381 58.200 0.022 0.000 0.921 113 S CB -0.188 63.015 63.200 0.005 0.000 0.789 113 S HN 1.203 nan 8.310 nan 0.000 0.497 114 A N 2.466 125.214 122.820 -0.120 0.000 2.483 114 A HA 0.401 4.721 4.320 0.000 0.000 0.238 114 A C 0.331 177.797 177.584 -0.196 0.000 1.070 114 A CA -0.200 51.627 52.037 -0.350 0.000 0.770 114 A CB 0.205 18.656 19.000 -0.915 0.000 1.008 114 A HN 0.296 nan 8.150 nan 0.000 0.497 115 K N 1.855 122.161 120.400 -0.157 0.000 2.322 115 K HA 0.248 4.568 4.320 0.000 0.000 0.283 115 K C 0.101 176.821 176.600 0.200 0.000 1.042 115 K CA 0.123 56.426 56.287 0.027 0.000 0.958 115 K CB 0.488 32.992 32.500 0.007 0.000 0.984 115 K HN 0.681 nan 8.250 nan 0.000 0.473 116 T N 2.573 117.292 114.554 0.276 0.000 2.870 116 T HA 0.194 4.544 4.350 0.000 0.000 0.300 116 T C -0.062 174.797 174.700 0.264 0.000 0.989 116 T CA 0.199 62.507 62.100 0.347 0.000 1.139 116 T CB 0.281 69.291 68.868 0.238 0.000 0.920 116 T HN 0.388 nan 8.240 nan 0.000 0.537 117 T N 2.435 117.178 114.554 0.315 0.000 3.109 117 T HA 0.576 4.926 4.350 0.000 0.000 0.311 117 T C -0.089 174.713 174.700 0.169 0.000 1.011 117 T CA -0.739 61.486 62.100 0.208 0.000 1.026 117 T CB 1.376 70.349 68.868 0.175 0.000 1.047 117 T HN 0.754 nan 8.240 nan 0.000 0.448 118 A N 5.063 127.958 122.820 0.125 0.000 2.407 118 A HA 0.668 4.988 4.320 0.000 0.000 0.248 118 A C -2.108 175.462 177.584 -0.024 0.000 1.082 118 A CA -1.185 50.881 52.037 0.047 0.000 0.785 118 A CB -0.244 18.802 19.000 0.076 0.000 1.020 118 A HN 0.542 nan 8.150 nan 0.000 0.489 119 P HA 0.180 nan 4.420 nan 0.000 0.274 119 P C -0.516 176.742 177.300 -0.069 0.000 1.231 119 P CA -0.203 62.869 63.100 -0.046 0.000 0.790 119 P CB 0.860 32.455 31.700 -0.175 0.000 0.951 120 S N 0.759 116.426 115.700 -0.055 0.000 2.499 120 S HA 0.270 4.740 4.470 0.000 0.000 0.275 120 S C 0.154 174.550 174.600 -0.340 0.000 1.257 120 S CA -0.485 57.589 58.200 -0.210 0.000 1.050 120 S CB 0.226 63.334 63.200 -0.154 0.000 0.937 120 S HN 0.201 nan 8.310 nan 0.000 0.490 121 V N 4.969 124.607 119.914 -0.460 0.000 2.378 121 V HA 0.388 4.508 4.120 0.000 0.000 0.288 121 V C -1.188 174.631 176.094 -0.458 0.000 1.016 121 V CA -0.681 61.411 62.300 -0.346 0.000 0.840 121 V CB 0.321 32.015 31.823 -0.216 0.000 0.994 121 V HN 0.771 nan 8.190 nan 0.000 0.431 122 Y N 5.996 126.298 120.300 0.004 0.000 2.377 122 Y HA 0.578 5.128 4.550 0.000 0.000 0.339 122 Y C -2.195 173.721 175.900 0.026 0.000 1.011 122 Y CA -3.052 55.059 58.100 0.018 0.000 1.093 122 Y CB 1.870 40.347 38.460 0.028 0.000 1.201 122 Y HN 0.426 nan 8.280 nan 0.000 0.455 123 P HA 0.235 nan 4.420 nan 0.000 0.280 123 P C -1.024 176.369 177.300 0.156 0.000 1.244 123 P CA -0.177 63.014 63.100 0.151 0.000 0.784 123 P CB 0.973 32.760 31.700 0.144 0.000 0.913 124 L N 2.431 123.740 121.223 0.143 0.000 2.301 124 L HA 0.621 4.962 4.340 0.000 0.000 0.278 124 L C 0.578 177.471 176.870 0.040 0.000 1.022 124 L CA -0.771 54.124 54.840 0.092 0.000 0.854 124 L CB 1.101 43.211 42.059 0.084 0.000 1.226 124 L HN 0.340 nan 8.230 nan 0.000 0.429 125 A N 4.770 127.619 122.820 0.049 0.000 2.295 125 A HA 0.879 5.200 4.320 0.000 0.000 0.318 125 A C -2.295 175.296 177.584 0.011 0.000 1.134 125 A CA -1.344 50.704 52.037 0.017 0.000 0.827 125 A CB 0.293 19.411 19.000 0.196 0.000 1.136 125 A HN 0.456 nan 8.150 nan 0.000 0.493 126 P HA 0.320 nan 4.420 nan 0.000 0.272 126 P C -0.013 177.314 177.300 0.045 0.000 1.230 126 P CA -0.358 62.743 63.100 0.001 0.000 0.788 126 P CB 0.256 31.953 31.700 -0.005 0.000 0.949 127 V N -0.170 119.760 119.914 0.028 0.000 2.999 127 V HA -0.072 4.048 4.120 0.000 0.000 0.307 127 V C 1.826 177.949 176.094 0.048 0.000 1.084 127 V CA 0.003 62.324 62.300 0.035 0.000 1.155 127 V CB -0.740 31.095 31.823 0.019 0.000 0.975 127 V HN 0.939 nan 8.190 nan 0.000 0.490 128 C N 1.462 120.793 119.300 0.052 0.000 2.398 128 C HA -0.059 4.401 4.460 0.000 0.000 0.279 128 C C 2.684 177.701 174.990 0.046 0.000 1.250 128 C CA 0.897 59.948 59.018 0.056 0.000 1.786 128 C CB -2.187 25.579 27.740 0.044 0.000 2.018 128 C HN 1.202 nan 8.230 nan 0.000 0.494 129 G N 0.160 108.979 108.800 0.032 0.000 2.470 129 G HA2 -0.108 3.852 3.960 0.000 0.000 0.220 129 G HA3 -0.108 3.852 3.960 0.000 0.000 0.220 129 G C 1.007 175.922 174.900 0.025 0.000 1.121 129 G CA 1.185 46.299 45.100 0.024 0.000 0.766 129 G HN 0.610 nan 8.290 nan 0.000 0.553 130 D N -0.353 120.064 120.400 0.029 0.000 2.463 130 D HA 0.114 4.754 4.640 0.000 0.000 0.224 130 D C 1.762 178.086 176.300 0.039 0.000 1.174 130 D CA 0.423 54.436 54.000 0.022 0.000 0.829 130 D CB 0.393 41.196 40.800 0.005 0.000 0.993 130 D HN 0.398 nan 8.370 nan 0.000 0.497 131 T N -3.515 111.077 114.554 0.063 0.000 3.129 131 T HA 0.028 4.378 4.350 0.000 0.000 0.267 131 T C 1.276 176.023 174.700 0.080 0.000 1.018 131 T CA -0.167 61.994 62.100 0.102 0.000 0.903 131 T CB -0.031 68.929 68.868 0.153 0.000 1.067 131 T HN -0.034 nan 8.240 nan 0.000 0.549 132 T N -1.424 113.160 114.554 0.051 0.000 3.145 132 T HA 0.484 4.834 4.350 0.000 0.000 0.255 132 T C 1.085 175.804 174.700 0.032 0.000 1.039 132 T CA -0.175 61.949 62.100 0.039 0.000 0.928 132 T CB 0.221 69.106 68.868 0.028 0.000 1.029 132 T HN 0.438 nan 8.240 nan 0.000 0.554 133 G N 1.151 109.970 108.800 0.033 0.000 2.535 133 G HA2 0.435 4.395 3.960 0.000 0.000 0.303 133 G HA3 0.435 4.395 3.960 0.000 0.000 0.303 133 G C 0.918 175.834 174.900 0.027 0.000 1.237 133 G CA -0.162 44.952 45.100 0.024 0.000 0.986 133 G HN 0.270 nan 8.290 nan 0.000 0.494 134 S N -1.243 114.469 115.700 0.020 0.000 2.461 134 S HA 0.139 4.609 4.470 0.000 0.000 0.228 134 S C 1.109 175.723 174.600 0.022 0.000 1.005 134 S CA 0.403 58.616 58.200 0.021 0.000 0.942 134 S CB 0.053 63.262 63.200 0.015 0.000 0.776 134 S HN 0.328 nan 8.310 nan 0.000 0.514 135 S N 0.063 115.772 115.700 0.016 0.000 2.648 135 S HA 0.762 5.233 4.470 0.000 0.000 0.305 135 S C -1.042 173.563 174.600 0.007 0.000 1.094 135 S CA -0.638 57.567 58.200 0.009 0.000 0.983 135 S CB 2.091 65.287 63.200 -0.006 0.000 1.101 135 S HN 0.257 nan 8.310 nan 0.000 0.514 136 V N 1.577 121.483 119.914 -0.014 0.000 2.760 136 V HA 0.670 4.790 4.120 0.000 0.000 0.309 136 V C -1.154 174.856 176.094 -0.141 0.000 1.077 136 V CA -0.185 62.087 62.300 -0.046 0.000 0.910 136 V CB 2.255 34.096 31.823 0.031 0.000 1.008 136 V HN 0.899 nan 8.190 nan 0.000 0.424 137 T N 7.776 122.229 114.554 -0.168 0.000 2.786 137 T HA 0.619 4.969 4.350 0.000 0.000 0.283 137 T C -0.799 173.726 174.700 -0.291 0.000 0.992 137 T CA -0.369 61.608 62.100 -0.205 0.000 0.954 137 T CB 0.947 69.747 68.868 -0.113 0.000 0.934 137 T HN 0.413 nan 8.240 nan 0.000 0.440 138 L N 2.224 123.203 121.223 -0.408 0.000 2.332 138 L HA 0.943 5.283 4.340 0.000 0.000 0.269 138 L C 0.823 177.563 176.870 -0.218 0.000 1.016 138 L CA -0.467 54.132 54.840 -0.402 0.000 0.809 138 L CB 1.268 42.979 42.059 -0.580 0.000 1.280 138 L HN 0.830 nan 8.230 nan 0.000 0.447 139 G N -0.950 107.874 108.800 0.040 0.000 2.788 139 G HA2 0.537 4.497 3.960 0.000 0.000 0.293 139 G HA3 0.537 4.497 3.960 0.000 0.000 0.293 139 G C -2.008 173.162 174.900 0.450 0.000 1.392 139 G CA -0.332 44.955 45.100 0.311 0.000 0.810 139 G HN 0.629 nan 8.290 nan 0.000 0.508 140 c N 0.142 118.960 118.600 0.364 0.000 2.516 140 c HA 0.678 5.248 4.570 0.000 0.000 0.338 140 c C -1.101 173.072 174.090 0.137 0.000 1.132 140 c CA -0.723 55.701 56.329 0.159 0.000 1.310 140 c CB 0.164 42.638 42.510 -0.060 0.000 1.898 140 c HN 0.837 nan 8.230 nan 0.000 0.452 141 L N 7.199 128.505 121.223 0.139 0.000 2.272 141 L HA 0.727 5.067 4.340 0.000 0.000 0.289 141 L C -0.666 176.287 176.870 0.138 0.000 1.032 141 L CA 0.135 55.074 54.840 0.166 0.000 0.810 141 L CB 1.467 43.657 42.059 0.218 0.000 1.205 141 L HN 0.496 nan 8.230 nan 0.000 0.422 142 V N 5.758 125.746 119.914 0.122 0.000 2.277 142 V HA 0.392 4.512 4.120 0.000 0.000 0.269 142 V C 0.086 176.321 176.094 0.234 0.000 1.036 142 V CA -0.610 61.737 62.300 0.078 0.000 0.821 142 V CB 0.601 32.397 31.823 -0.044 0.000 1.052 142 V HN 0.739 nan 8.190 nan 0.000 0.462 143 K N 3.298 123.825 120.400 0.212 0.000 2.206 143 K HA 0.609 4.929 4.320 0.000 0.000 0.264 143 K C 0.723 177.462 176.600 0.233 0.000 0.967 143 K CA 0.188 56.621 56.287 0.245 0.000 0.844 143 K CB 1.367 34.037 32.500 0.284 0.000 1.099 143 K HN 0.898 nan 8.250 nan 0.000 0.441 144 G N 3.880 112.794 108.800 0.190 0.000 2.324 144 G HA2 -0.266 3.694 3.960 0.000 0.000 0.292 144 G HA3 -0.266 3.694 3.960 0.000 0.000 0.292 144 G C -0.830 174.161 174.900 0.151 0.000 1.079 144 G CA 0.782 45.949 45.100 0.112 0.000 1.026 144 G HN 0.653 nan 8.290 nan 0.000 0.506 145 Y N -1.808 118.532 120.300 0.067 0.000 2.587 145 Y HA 0.900 5.450 4.550 0.000 0.000 0.337 145 Y C -0.485 175.562 175.900 0.245 0.000 1.065 145 Y CA -3.172 54.928 58.100 -0.001 0.000 1.126 145 Y CB 1.580 39.861 38.460 -0.297 0.000 1.279 145 Y HN 0.590 nan 8.280 nan 0.000 0.489 146 F N 2.772 122.843 119.950 0.203 0.000 2.672 146 F HA 0.625 5.152 4.527 0.000 0.000 0.311 146 F C -3.107 172.926 175.800 0.389 0.000 1.113 146 F CA -2.112 56.057 58.000 0.281 0.000 0.996 146 F CB 2.228 41.325 39.000 0.161 0.000 1.286 146 F HN 0.459 nan 8.300 nan 0.000 0.441 147 P HA 0.190 nan 4.420 nan 0.000 0.282 147 P C -0.914 176.300 177.300 -0.143 0.000 1.287 147 P CA -0.216 62.291 63.100 -0.988 0.000 0.792 147 P CB 0.931 32.057 31.700 -0.956 0.000 1.163 148 E N 0.550 120.555 120.200 -0.325 0.000 2.436 148 E HA 0.102 4.452 4.350 0.000 0.000 0.262 148 E C -1.679 174.861 176.600 -0.101 0.000 1.063 148 E CA -0.530 55.768 56.400 -0.169 0.000 0.944 148 E CB -0.363 29.102 29.700 -0.391 0.000 0.950 148 E HN 0.449 nan 8.360 nan 0.000 0.444 149 P HA 0.308 nan 4.420 nan 0.000 0.288 149 P C -0.796 176.528 177.300 0.039 0.000 1.297 149 P CA -0.592 62.509 63.100 0.002 0.000 0.864 149 P CB 1.195 32.872 31.700 -0.038 0.000 1.237 150 V N -3.235 116.647 119.914 -0.054 0.000 2.919 150 V HA 0.863 4.983 4.120 0.000 0.000 0.316 150 V C -0.115 175.918 176.094 -0.101 0.000 1.077 150 V CA -0.713 61.506 62.300 -0.134 0.000 0.977 150 V CB 1.105 32.683 31.823 -0.409 0.000 1.039 150 V HN 0.792 nan 8.190 nan 0.000 0.441 151 T N 1.362 115.855 114.554 -0.101 0.000 2.829 151 T HA 0.766 5.116 4.350 0.000 0.000 0.280 151 T C -0.888 173.744 174.700 -0.113 0.000 0.999 151 T CA -0.512 61.536 62.100 -0.086 0.000 0.983 151 T CB 1.456 70.283 68.868 -0.068 0.000 0.968 151 T HN 1.034 nan 8.240 nan 0.000 0.446 152 L N 3.377 124.536 121.223 -0.106 0.000 2.410 152 L HA 0.780 5.120 4.340 0.000 0.000 0.270 152 L C -0.272 176.513 176.870 -0.143 0.000 0.983 152 L CA -0.269 54.473 54.840 -0.163 0.000 0.822 152 L CB 2.128 44.094 42.059 -0.155 0.000 1.285 152 L HN 1.171 nan 8.230 nan 0.000 0.409 153 T N -0.852 113.578 114.554 -0.208 0.000 2.864 153 T HA 0.617 4.968 4.350 0.000 0.000 0.289 153 T C -1.364 173.182 174.700 -0.257 0.000 1.082 153 T CA -0.677 61.356 62.100 -0.112 0.000 1.009 153 T CB 1.304 70.150 68.868 -0.037 0.000 1.234 153 T HN 0.510 nan 8.240 nan 0.000 0.526 154 W N 0.555 121.843 121.300 -0.019 0.000 2.702 154 W HA 0.552 5.212 4.660 0.000 0.000 0.331 154 W C -0.134 176.381 176.519 -0.007 0.000 1.049 154 W CA -0.427 56.910 57.345 -0.013 0.000 1.230 154 W CB 1.074 30.522 29.460 -0.020 0.000 1.408 154 W HN 0.792 nan 8.180 nan 0.000 0.492 155 N N 1.784 120.614 118.700 0.216 0.000 2.707 155 N HA -0.244 4.496 4.740 0.000 0.000 0.253 155 N C 0.216 175.771 175.510 0.075 0.000 0.998 155 N CA 1.731 54.859 53.050 0.130 0.000 0.751 155 N CB -1.626 36.944 38.487 0.137 0.000 0.920 155 N HN 0.547 nan 8.380 nan 0.000 0.539 156 S N -3.215 112.509 115.700 0.039 0.000 3.533 156 S HA -0.157 4.313 4.470 0.000 0.000 0.347 156 S C 1.412 176.027 174.600 0.024 0.000 1.101 156 S CA 1.830 60.038 58.200 0.013 0.000 1.009 156 S CB -1.599 61.607 63.200 0.009 0.000 0.916 156 S HN 1.613 nan 8.310 nan 0.000 0.496 157 G N -0.307 108.522 108.800 0.048 0.000 2.213 157 G HA2 -0.302 3.658 3.960 0.000 0.000 0.226 157 G HA3 -0.302 3.658 3.960 0.000 0.000 0.226 157 G C 0.910 175.839 174.900 0.048 0.000 0.992 157 G CA 0.858 45.985 45.100 0.045 0.000 0.632 157 G HN 1.683 nan 8.290 nan 0.000 0.511 158 S N -0.849 114.883 115.700 0.054 0.000 2.489 158 S HA 0.414 4.884 4.470 0.000 0.000 0.228 158 S C 0.951 175.582 174.600 0.051 0.000 0.995 158 S CA 1.147 59.374 58.200 0.045 0.000 0.934 158 S CB 0.215 63.440 63.200 0.041 0.000 0.771 158 S HN 1.181 nan 8.310 nan 0.000 0.522 159 L N 2.595 123.867 121.223 0.081 0.000 2.277 159 L HA 0.590 4.930 4.340 0.000 0.000 0.284 159 L C 0.590 177.496 176.870 0.060 0.000 1.028 159 L CA 0.228 55.108 54.840 0.066 0.000 0.835 159 L CB 1.462 43.576 42.059 0.093 0.000 1.215 159 L HN 0.291 nan 8.230 nan 0.000 0.425 160 S N 0.340 116.046 115.700 0.010 0.000 2.727 160 S HA 0.184 4.654 4.470 0.000 0.000 0.249 160 S C 0.513 175.076 174.600 -0.062 0.000 1.079 160 S CA 0.290 58.486 58.200 -0.005 0.000 0.912 160 S CB -0.179 63.021 63.200 0.001 0.000 0.861 160 S HN 0.596 nan 8.310 nan 0.000 0.484 161 S N 1.238 116.900 115.700 -0.065 0.000 2.565 161 S HA 0.576 5.046 4.470 0.000 0.000 0.276 161 S C 1.244 175.762 174.600 -0.137 0.000 1.326 161 S CA 0.080 58.227 58.200 -0.088 0.000 1.045 161 S CB 0.415 63.583 63.200 -0.053 0.000 0.918 161 S HN 1.631 nan 8.310 nan 0.000 0.505 162 G N 0.638 109.336 108.800 -0.170 0.000 2.168 162 G HA2 -0.218 3.743 3.960 0.000 0.000 0.257 162 G HA3 -0.218 3.743 3.960 0.000 0.000 0.257 162 G C -0.045 174.649 174.900 -0.344 0.000 0.997 162 G CA 0.150 45.130 45.100 -0.200 0.000 0.708 162 G HN 1.016 nan 8.290 nan 0.000 0.520 163 V N 1.936 121.592 119.914 -0.430 0.000 2.481 163 V HA 0.604 4.724 4.120 0.000 0.000 0.286 163 V C 0.067 175.812 176.094 -0.582 0.000 1.042 163 V CA -0.713 61.366 62.300 -0.369 0.000 0.928 163 V CB 1.564 33.308 31.823 -0.132 0.000 0.986 163 V HN 0.379 nan 8.190 nan 0.000 0.462 164 H N 2.034 121.098 119.070 -0.010 0.000 2.840 164 H HA 0.382 4.938 4.556 0.000 0.000 0.340 164 H C -0.680 174.585 175.328 -0.106 0.000 1.004 164 H CA -0.452 55.510 56.048 -0.142 0.000 1.288 164 H CB 2.159 31.767 29.762 -0.256 0.000 1.607 164 H HN 0.521 nan 8.280 nan 0.000 0.522 165 T N 4.776 119.293 114.554 -0.062 0.000 2.758 165 T HA 0.353 4.703 4.350 0.000 0.000 0.285 165 T C 0.176 174.835 174.700 -0.068 0.000 0.981 165 T CA -0.424 61.713 62.100 0.061 0.000 0.965 165 T CB 0.224 69.147 68.868 0.092 0.000 0.927 165 T HN 0.188 nan 8.240 nan 0.000 0.448 166 F N 3.343 123.368 119.950 0.126 0.000 2.403 166 F HA 0.466 4.993 4.527 0.000 0.000 0.326 166 F C -1.697 174.162 175.800 0.097 0.000 1.081 166 F CA -2.496 55.565 58.000 0.102 0.000 1.041 166 F CB 0.436 39.490 39.000 0.091 0.000 1.234 166 F HN 0.328 nan 8.300 nan 0.000 0.503 167 P HA 0.182 nan 4.420 nan 0.000 0.268 167 P C -0.993 176.425 177.300 0.198 0.000 1.205 167 P CA -0.340 62.864 63.100 0.174 0.000 0.771 167 P CB 0.460 32.247 31.700 0.144 0.000 0.858 168 A N 2.909 125.844 122.820 0.191 0.000 2.407 168 A HA 0.449 4.769 4.320 0.000 0.000 0.248 168 A C 0.386 178.096 177.584 0.210 0.000 1.082 168 A CA -0.346 51.828 52.037 0.227 0.000 0.785 168 A CB -0.077 19.081 19.000 0.263 0.000 1.020 168 A HN 0.472 nan 8.150 nan 0.000 0.489 169 V N 0.123 120.140 119.914 0.172 0.000 2.966 169 V HA 0.802 4.922 4.120 0.000 0.000 0.317 169 V C -0.316 175.810 176.094 0.053 0.000 1.070 169 V CA -0.930 61.435 62.300 0.108 0.000 1.008 169 V CB 1.286 33.145 31.823 0.061 0.000 1.070 169 V HN 1.000 nan 8.190 nan 0.000 0.457 170 L N 2.388 123.577 121.223 -0.057 0.000 2.381 170 L HA 0.827 5.167 4.340 0.000 0.000 0.274 170 L C -0.745 176.009 176.870 -0.193 0.000 0.988 170 L CA -0.289 54.379 54.840 -0.288 0.000 0.824 170 L CB 1.606 43.446 42.059 -0.365 0.000 1.263 170 L HN 1.040 nan 8.230 nan 0.000 0.410 171 Q N 3.196 122.870 119.800 -0.209 0.000 2.263 171 Q HA 0.552 4.892 4.340 0.000 0.000 0.266 171 Q C -0.462 175.451 176.000 -0.146 0.000 1.002 171 Q CA 0.145 55.869 55.803 -0.132 0.000 0.790 171 Q CB 1.769 30.459 28.738 -0.080 0.000 1.272 171 Q HN 0.688 nan 8.270 nan 0.000 0.435 172 S N 4.538 120.160 115.700 -0.130 0.000 3.706 172 S HA -0.156 4.315 4.470 0.000 0.000 0.363 172 S C -0.413 174.082 174.600 -0.174 0.000 0.999 172 S CA 1.043 59.168 58.200 -0.126 0.000 1.143 172 S CB -1.365 61.781 63.200 -0.090 0.000 0.902 172 S HN 0.910 nan 8.310 nan 0.000 0.476 173 D N -1.673 118.585 120.400 -0.237 0.000 3.079 173 D HA -0.197 4.443 4.640 0.000 0.000 0.214 173 D C -0.175 175.949 176.300 -0.293 0.000 1.145 173 D CA 1.571 55.372 54.000 -0.331 0.000 0.958 173 D CB -1.095 39.490 40.800 -0.359 0.000 1.117 173 D HN 0.639 nan 8.370 nan 0.000 0.416 174 L N 0.169 121.232 121.223 -0.268 0.000 2.410 174 L HA 0.432 4.773 4.340 0.000 0.000 0.270 174 L C -0.180 176.481 176.870 -0.349 0.000 0.983 174 L CA -1.005 53.724 54.840 -0.185 0.000 0.822 174 L CB 1.466 43.476 42.059 -0.082 0.000 1.285 174 L HN -0.213 nan 8.230 nan 0.000 0.409 175 Y N 0.730 120.823 120.300 -0.345 0.000 2.307 175 Y HA 0.511 5.062 4.550 0.000 0.000 0.324 175 Y C 0.526 176.169 175.900 -0.428 0.000 1.238 175 Y CA -0.150 57.651 58.100 -0.497 0.000 1.280 175 Y CB 1.844 39.769 38.460 -0.892 0.000 1.248 175 Y HN 0.388 nan 8.280 nan 0.000 0.508 176 T N 4.448 119.031 114.554 0.049 0.000 2.916 176 T HA 0.637 4.987 4.350 0.000 0.000 0.298 176 T C -1.446 173.414 174.700 0.267 0.000 1.031 176 T CA -0.676 61.539 62.100 0.191 0.000 0.993 176 T CB 1.068 70.010 68.868 0.124 0.000 1.045 176 T HN 0.473 nan 8.240 nan 0.000 0.454 177 L N 0.086 121.507 121.223 0.330 0.000 2.491 177 L HA 1.050 5.390 4.340 0.000 0.000 0.254 177 L C -0.778 176.222 176.870 0.216 0.000 1.048 177 L CA -0.867 54.133 54.840 0.266 0.000 0.855 177 L CB 1.700 43.933 42.059 0.291 0.000 1.466 177 L HN 0.550 nan 8.230 nan 0.000 0.409 178 S N -0.228 115.609 115.700 0.227 0.000 2.546 178 S HA 0.837 5.308 4.470 0.000 0.000 0.274 178 S C -1.285 173.517 174.600 0.338 0.000 1.121 178 S CA -0.161 58.171 58.200 0.219 0.000 0.887 178 S CB 1.537 64.823 63.200 0.143 0.000 1.094 178 S HN 1.151 nan 8.310 nan 0.000 0.474 179 S N 1.645 117.555 115.700 0.350 0.000 2.568 179 S HA 0.860 5.330 4.470 0.000 0.000 0.302 179 S C -0.874 174.062 174.600 0.559 0.000 1.082 179 S CA -0.335 58.158 58.200 0.489 0.000 1.009 179 S CB 1.298 64.769 63.200 0.451 0.000 1.069 179 S HN 1.121 nan 8.310 nan 0.000 0.500 180 S N 1.651 117.639 115.700 0.480 0.000 2.548 180 S HA 0.787 5.257 4.470 0.000 0.000 0.286 180 S C -1.203 173.262 174.600 -0.226 0.000 1.098 180 S CA -0.729 57.573 58.200 0.170 0.000 0.930 180 S CB 1.437 64.752 63.200 0.191 0.000 1.070 180 S HN 0.919 nan 8.310 nan 0.000 0.480 181 V N 1.882 121.381 119.914 -0.691 0.000 2.588 181 V HA 0.697 4.817 4.120 0.000 0.000 0.304 181 V C -0.834 174.993 176.094 -0.445 0.000 1.042 181 V CA -0.125 61.729 62.300 -0.744 0.000 0.877 181 V CB 2.065 33.091 31.823 -1.329 0.000 0.996 181 V HN 1.122 nan 8.190 nan 0.000 0.425 182 T N 6.648 121.047 114.554 -0.259 0.000 2.749 182 T HA 0.635 4.986 4.350 0.000 0.000 0.287 182 T C -0.367 174.246 174.700 -0.146 0.000 0.970 182 T CA -0.199 61.803 62.100 -0.163 0.000 0.980 182 T CB 1.135 69.969 68.868 -0.056 0.000 0.924 182 T HN 1.034 nan 8.240 nan 0.000 0.456 183 V N 0.922 120.760 119.914 -0.126 0.000 3.102 183 V HA 0.868 4.988 4.120 0.000 0.000 0.312 183 V C 0.294 176.379 176.094 -0.015 0.000 1.135 183 V CA -1.268 60.992 62.300 -0.067 0.000 1.022 183 V CB 1.520 33.310 31.823 -0.054 0.000 1.056 183 V HN 0.872 nan 8.190 nan 0.000 0.436 184 T N -0.036 114.524 114.554 0.010 0.000 2.898 184 T HA 0.252 4.603 4.350 0.000 0.000 0.301 184 T C 1.303 176.036 174.700 0.056 0.000 1.049 184 T CA 0.299 62.414 62.100 0.025 0.000 1.095 184 T CB 0.986 69.868 68.868 0.023 0.000 0.976 184 T HN 1.618 nan 8.240 nan 0.000 0.539 185 S N 0.837 116.575 115.700 0.062 0.000 2.481 185 S HA -0.117 4.353 4.470 0.000 0.000 0.231 185 S C 2.126 176.785 174.600 0.098 0.000 0.996 185 S CA 0.624 58.884 58.200 0.101 0.000 0.942 185 S CB -0.921 62.329 63.200 0.084 0.000 0.768 185 S HN 0.932 nan 8.310 nan 0.000 0.520 186 S N 2.598 118.336 115.700 0.064 0.000 2.383 186 S HA -0.158 4.312 4.470 0.000 0.000 0.227 186 S C 2.088 176.723 174.600 0.059 0.000 1.026 186 S CA 1.452 59.680 58.200 0.048 0.000 0.981 186 S CB -1.737 61.482 63.200 0.030 0.000 0.818 186 S HN 0.788 nan 8.310 nan 0.000 0.472 187 T N -3.240 111.362 114.554 0.080 0.000 2.915 187 T HA -0.006 4.344 4.350 0.000 0.000 0.269 187 T C 0.169 174.970 174.700 0.167 0.000 1.071 187 T CA 0.424 62.582 62.100 0.097 0.000 1.132 187 T CB -0.510 68.407 68.868 0.082 0.000 0.878 187 T HN 0.667 nan 8.240 nan 0.000 0.479 188 W N 2.593 123.891 121.300 -0.004 0.000 2.785 188 W HA 0.526 5.186 4.660 0.000 0.000 0.333 188 W C -2.583 173.939 176.519 0.005 0.000 1.062 188 W CA -2.444 54.902 57.345 0.003 0.000 1.233 188 W CB 2.097 31.556 29.460 -0.001 0.000 1.413 188 W HN -0.207 nan 8.180 nan 0.000 0.489 189 P HA 0.044 nan 4.420 nan 0.000 0.259 189 P C 0.802 177.863 177.300 -0.398 0.000 1.530 189 P CA 0.320 62.770 63.100 -1.084 0.000 1.022 189 P CB 0.262 31.060 31.700 -1.502 0.000 1.514 190 S N -1.266 114.332 115.700 -0.170 0.000 2.402 190 S HA -0.079 4.391 4.470 0.000 0.000 0.229 190 S C 0.993 175.571 174.600 -0.038 0.000 1.021 190 S CA 0.455 58.601 58.200 -0.091 0.000 0.974 190 S CB -0.591 62.581 63.200 -0.046 0.000 0.800 190 S HN 0.274 nan 8.310 nan 0.000 0.484 191 Q N 0.807 120.614 119.800 0.012 0.000 2.248 191 Q HA 0.576 4.916 4.340 0.000 0.000 0.263 191 Q C -0.862 175.207 176.000 0.116 0.000 1.007 191 Q CA -0.548 55.289 55.803 0.058 0.000 0.877 191 Q CB 1.657 30.442 28.738 0.078 0.000 1.315 191 Q HN 0.235 nan 8.270 nan 0.000 0.454 192 S N 1.168 116.939 115.700 0.118 0.000 2.565 192 S HA 0.424 4.894 4.470 0.000 0.000 0.274 192 S C -0.502 174.231 174.600 0.222 0.000 1.309 192 S CA -0.497 57.801 58.200 0.165 0.000 1.043 192 S CB 0.278 63.545 63.200 0.111 0.000 0.939 192 S HN 0.391 nan 8.310 nan 0.000 0.504 193 I N 4.395 125.146 120.570 0.303 0.000 2.468 193 I HA 0.333 4.503 4.170 0.000 0.000 0.285 193 I C -0.401 175.914 176.117 0.329 0.000 1.039 193 I CA -0.294 61.191 61.300 0.307 0.000 1.074 193 I CB 1.385 39.539 38.000 0.256 0.000 1.228 193 I HN 0.562 nan 8.210 nan 0.000 0.436 194 T N 4.744 119.479 114.554 0.302 0.000 2.886 194 T HA 0.420 4.770 4.350 0.000 0.000 0.292 194 T C -0.172 174.532 174.700 0.006 0.000 1.012 194 T CA -0.471 61.722 62.100 0.155 0.000 0.982 194 T CB 1.844 70.759 68.868 0.079 0.000 1.018 194 T HN 0.731 nan 8.240 nan 0.000 0.451 195 c N 2.455 120.846 118.600 -0.349 0.000 2.370 195 c HA 0.789 5.359 4.570 0.000 0.000 0.354 195 c C -0.137 173.688 174.090 -0.441 0.000 1.218 195 c CA -1.149 54.672 56.329 -0.846 0.000 2.154 195 c CB -0.639 40.976 42.510 -1.492 0.000 2.391 195 c HN 0.915 nan 8.230 nan 0.000 0.540 196 N N 1.081 119.540 118.700 -0.403 0.000 2.479 196 N HA 0.569 5.309 4.740 0.000 0.000 0.261 196 N C -1.305 174.061 175.510 -0.241 0.000 0.979 196 N CA -0.496 52.412 53.050 -0.237 0.000 0.930 196 N CB 1.824 40.219 38.487 -0.154 0.000 1.172 196 N HN 0.616 nan 8.380 nan 0.000 0.499 197 V N 1.308 121.098 119.914 -0.206 0.000 2.350 197 V HA 0.747 4.867 4.120 0.000 0.000 0.285 197 V C -0.142 175.868 176.094 -0.140 0.000 1.014 197 V CA -0.803 61.381 62.300 -0.193 0.000 0.831 197 V CB 0.947 32.642 31.823 -0.213 0.000 1.000 197 V HN 0.783 nan 8.190 nan 0.000 0.433 198 A N 3.389 126.139 122.820 -0.117 0.000 2.324 198 A HA 0.707 5.027 4.320 0.000 0.000 0.330 198 A C -0.461 177.100 177.584 -0.038 0.000 1.165 198 A CA -0.494 51.499 52.037 -0.074 0.000 0.813 198 A CB 0.723 19.680 19.000 -0.071 0.000 1.197 198 A HN 0.956 nan 8.150 nan 0.000 0.484 199 H N 3.911 122.901 119.070 -0.134 0.000 2.866 199 H HA 0.280 4.836 4.556 0.000 0.000 0.287 199 H C -2.348 172.932 175.328 -0.079 0.000 1.106 199 H CA -1.777 54.193 56.048 -0.130 0.000 1.396 199 H CB 1.708 31.389 29.762 -0.134 0.000 1.469 199 H HN 0.359 nan 8.280 nan 0.000 0.500 200 P HA -0.156 nan 4.420 nan 0.000 0.215 200 P C 1.395 178.515 177.300 -0.300 0.000 1.157 200 P CA 2.005 64.967 63.100 -0.230 0.000 0.874 200 P CB 0.189 31.778 31.700 -0.184 0.000 0.790 201 A N -0.340 122.168 122.820 -0.519 0.000 2.024 201 A HA -0.159 4.161 4.320 0.000 0.000 0.220 201 A C 2.045 179.495 177.584 -0.222 0.000 1.164 201 A CA 2.183 53.995 52.037 -0.375 0.000 0.643 201 A CB -1.262 17.502 19.000 -0.394 0.000 0.806 201 A HN 0.362 nan 8.150 nan 0.000 0.451 202 S N -2.372 113.203 115.700 -0.208 0.000 2.539 202 S HA 0.279 4.749 4.470 0.000 0.000 0.221 202 S C 0.585 175.182 174.600 -0.005 0.000 0.987 202 S CA 0.630 58.841 58.200 0.018 0.000 0.929 202 S CB -0.133 63.200 63.200 0.222 0.000 0.832 202 S HN 0.696 nan 8.310 nan 0.000 0.492 203 S N 1.699 117.361 115.700 -0.062 0.000 3.581 203 S HA -0.142 4.328 4.470 0.000 0.000 0.354 203 S C 0.399 174.987 174.600 -0.019 0.000 1.059 203 S CA 0.993 59.166 58.200 -0.045 0.000 1.060 203 S CB -2.510 60.671 63.200 -0.032 0.000 0.908 203 S HN 1.084 nan 8.310 nan 0.000 0.475 204 T N -1.450 113.104 114.554 -0.000 0.000 2.940 204 T HA 0.776 5.126 4.350 0.000 0.000 0.288 204 T C -0.691 174.000 174.700 -0.015 0.000 1.033 204 T CA -0.889 61.214 62.100 0.004 0.000 1.033 204 T CB 2.537 71.423 68.868 0.030 0.000 1.079 204 T HN 0.373 nan 8.240 nan 0.000 0.496 205 K N 1.044 121.425 120.400 -0.031 0.000 2.550 205 K HA 0.603 4.923 4.320 0.000 0.000 0.252 205 K C -2.153 174.410 176.600 -0.061 0.000 0.943 205 K CA -0.796 55.460 56.287 -0.052 0.000 0.806 205 K CB 2.174 34.643 32.500 -0.052 0.000 1.289 205 K HN 0.571 nan 8.250 nan 0.000 0.435 206 V N 3.226 123.089 119.914 -0.085 0.000 2.588 206 V HA 0.409 4.529 4.120 0.000 0.000 0.304 206 V C -1.206 174.822 176.094 -0.109 0.000 1.042 206 V CA -0.862 61.382 62.300 -0.093 0.000 0.877 206 V CB 1.936 33.691 31.823 -0.114 0.000 0.996 206 V HN 0.790 nan 8.190 nan 0.000 0.425 207 D N 4.284 124.631 120.400 -0.088 0.000 2.344 207 D HA 0.448 5.088 4.640 0.000 0.000 0.239 207 D C -0.555 175.702 176.300 -0.072 0.000 1.064 207 D CA -0.569 53.377 54.000 -0.091 0.000 0.829 207 D CB 2.149 42.914 40.800 -0.058 0.000 1.129 207 D HN 0.259 nan 8.370 nan 0.000 0.506 208 K N 1.876 122.224 120.400 -0.087 0.000 2.483 208 K HA 0.240 4.560 4.320 0.000 0.000 0.256 208 K C -0.077 176.530 176.600 0.012 0.000 0.961 208 K CA -0.670 55.592 56.287 -0.041 0.000 0.873 208 K CB 2.628 35.094 32.500 -0.057 0.000 1.107 208 K HN 0.277 nan 8.250 nan 0.000 0.432 209 K N 3.772 124.207 120.400 0.059 0.000 2.368 209 K HA 0.176 4.497 4.320 0.000 0.000 0.282 209 K C -0.053 176.654 176.600 0.179 0.000 1.035 209 K CA -0.447 55.914 56.287 0.124 0.000 0.973 209 K CB 0.512 33.080 32.500 0.112 0.000 0.957 209 K HN 0.377 nan 8.250 nan 0.000 0.474 210 I N 4.907 125.639 120.570 0.269 0.000 2.337 210 I HA 0.163 4.333 4.170 0.000 0.000 0.291 210 I C 0.227 176.648 176.117 0.507 0.000 1.046 210 I CA -0.058 61.439 61.300 0.328 0.000 1.324 210 I CB 0.721 38.867 38.000 0.244 0.000 1.409 210 I HN 0.650 nan 8.210 nan 0.000 0.494 211 E N 7.167 127.603 120.200 0.393 0.000 2.207 211 E HA 0.519 4.869 4.350 0.000 0.000 0.270 211 E C -2.164 174.666 176.600 0.384 0.000 0.927 211 E CA -1.604 54.981 56.400 0.308 0.000 0.799 211 E CB 1.463 31.259 29.700 0.160 0.000 1.172 211 E HN 0.308 nan 8.360 nan 0.000 0.404 212 P HA 0.000 nan 4.420 nan 0.000 0.216 212 P CA 0.000 63.211 63.100 0.185 0.000 0.800 212 P CB 0.000 31.630 31.700 -0.117 0.000 0.726