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 2wo5_1_D DATA FIRST_RESID 2 DATA SEQUENCE ATNLRGVMAA LLTPFDQQQA LDKASLRRLV QFNIQQGIDG LYVGGSTGEA DATA SEQUENCE FVQSLSEREQ VLEIVAEEAK GKIKLIAHVG CVSTAESQQL AASAKRYGFD DATA SEQUENCE AVSAVTPFYY PFSFEEHCDH YRAIIDSADG LPMVVYNIPA LSGVKLTLDQ DATA SEQUENCE INTLVTLPGV GALKQTSGDL YQMEQIRREH PDLVLYNGYD EIFASGLLAG DATA SEQUENCE ADGGIGSTYN IMGWRYQGIV KALKEGDIQT AQKLQTECNK VIDLLIKTGV DATA SEQUENCE FRGLKTVLHY MDVVSVPLCR KPFGPVDEKY LPELKALAQQ LMQE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.048 52.037 0.019 0.000 0.836 2 A CB 0.000 19.016 19.000 0.027 0.000 0.831 3 T N 1.503 116.062 114.554 0.008 0.000 2.795 3 T HA -0.300 4.049 4.350 -0.001 0.000 0.266 3 T C 1.740 176.454 174.700 0.023 0.000 1.056 3 T CA 2.778 64.882 62.100 0.007 0.000 1.141 3 T CB -0.753 68.120 68.868 0.008 0.000 0.840 3 T HN 0.764 nan 8.240 nan 0.000 0.493 4 N N 1.511 120.232 118.700 0.033 0.000 2.309 4 N HA -0.024 4.716 4.740 -0.001 0.000 0.182 4 N C 1.763 177.315 175.510 0.070 0.000 1.018 4 N CA 1.065 54.142 53.050 0.045 0.000 0.876 4 N CB -1.089 37.423 38.487 0.041 0.000 0.972 4 N HN 0.494 nan 8.380 nan 0.000 0.434 5 L N -0.426 120.849 121.223 0.085 0.000 2.622 5 L HA 0.062 4.402 4.340 -0.001 0.000 0.233 5 L C 1.195 178.178 176.870 0.190 0.000 1.156 5 L CA -0.076 54.856 54.840 0.153 0.000 0.866 5 L CB -0.382 41.785 42.059 0.179 0.000 0.980 5 L HN 0.111 nan 8.230 nan 0.000 0.448 6 R N 1.001 121.560 120.500 0.098 0.000 2.442 6 R HA 0.434 4.773 4.340 -0.001 0.000 0.291 6 R C 0.114 176.510 176.300 0.160 0.000 1.069 6 R CA 0.790 56.933 56.100 0.073 0.000 1.022 6 R CB 0.406 30.719 30.300 0.021 0.000 0.976 6 R HN 0.164 nan 8.270 nan 0.000 0.443 7 G N 1.424 110.375 108.800 0.253 0.000 2.369 7 G HA2 0.004 3.963 3.960 -0.001 0.000 0.293 7 G HA3 0.004 3.963 3.960 -0.001 0.000 0.293 7 G C -1.585 173.483 174.900 0.280 0.000 1.301 7 G CA -0.758 44.479 45.100 0.227 0.000 0.913 7 G HN 0.452 nan 8.290 nan 0.000 0.540 8 V N 2.157 122.182 119.914 0.184 0.000 2.405 8 V HA 0.482 4.601 4.120 -0.001 0.000 0.264 8 V C 0.260 176.418 176.094 0.105 0.000 1.048 8 V CA 0.023 62.394 62.300 0.117 0.000 0.966 8 V CB 0.699 32.493 31.823 -0.047 0.000 1.015 8 V HN 0.571 nan 8.190 nan 0.000 0.477 9 M N 4.294 123.986 119.600 0.154 0.000 2.311 9 M HA 0.594 5.074 4.480 -0.001 0.000 0.325 9 M C -0.015 176.353 176.300 0.114 0.000 1.061 9 M CA -0.636 54.712 55.300 0.080 0.000 0.957 9 M CB 1.660 34.224 32.600 -0.059 0.000 1.646 9 M HN 0.553 nan 8.290 nan 0.000 0.434 10 A N 2.496 125.369 122.820 0.089 0.000 2.362 10 A HA 0.655 4.975 4.320 -0.001 0.000 0.276 10 A C 0.499 178.041 177.584 -0.071 0.000 1.153 10 A CA -0.503 51.539 52.037 0.009 0.000 0.813 10 A CB 0.095 19.125 19.000 0.049 0.000 1.081 10 A HN 0.941 nan 8.150 nan 0.000 0.507 11 A N 3.254 125.949 122.820 -0.208 0.000 2.545 11 A HA 0.429 4.749 4.320 -0.001 0.000 0.297 11 A C 0.147 177.660 177.584 -0.118 0.000 1.340 11 A CA -0.270 51.685 52.037 -0.136 0.000 1.016 11 A CB -0.663 18.173 19.000 -0.273 0.000 1.122 11 A HN 1.035 nan 8.150 nan 0.000 0.537 12 L N 3.605 124.788 121.223 -0.068 0.000 2.462 12 L HA 0.183 4.523 4.340 -0.001 0.000 0.272 12 L C 0.186 176.960 176.870 -0.161 0.000 1.166 12 L CA 0.348 55.136 54.840 -0.088 0.000 0.880 12 L CB 0.089 42.113 42.059 -0.059 0.000 1.142 12 L HN 0.608 nan 8.230 nan 0.000 0.473 13 L N 4.396 125.519 121.223 -0.167 0.000 2.461 13 L HA 0.166 4.506 4.340 -0.001 0.000 0.272 13 L C 0.528 177.238 176.870 -0.267 0.000 1.197 13 L CA 0.085 54.784 54.840 -0.235 0.000 0.836 13 L CB 0.259 42.212 42.059 -0.177 0.000 1.105 13 L HN 0.595 nan 8.230 nan 0.000 0.477 14 T N 3.674 117.999 114.554 -0.380 0.000 2.753 14 T HA 0.322 4.672 4.350 -0.001 0.000 0.297 14 T C -2.388 171.811 174.700 -0.836 0.000 0.981 14 T CA -1.181 60.593 62.100 -0.543 0.000 0.956 14 T CB 1.192 69.733 68.868 -0.545 0.000 0.936 14 T HN 0.266 nan 8.240 nan 0.000 0.463 15 P HA 0.404 nan 4.420 nan 0.000 0.276 15 P C -0.894 176.067 177.300 -0.564 0.000 1.230 15 P CA -0.315 62.508 63.100 -0.462 0.000 0.776 15 P CB 0.417 31.979 31.700 -0.230 0.000 0.888 16 F N 1.285 121.209 119.950 -0.043 0.000 2.598 16 F HA 0.395 4.922 4.527 -0.001 0.000 0.327 16 F C 0.823 176.604 175.800 -0.031 0.000 1.057 16 F CA -0.672 57.309 58.000 -0.031 0.000 0.957 16 F CB 0.945 39.931 39.000 -0.024 0.000 1.278 16 F HN 0.271 nan 8.300 nan 0.000 0.484 17 D N -0.500 120.016 120.400 0.193 0.000 2.567 17 D HA 0.218 4.857 4.640 -0.001 0.000 0.275 17 D C 0.675 177.017 176.300 0.069 0.000 1.195 17 D CA -0.409 53.644 54.000 0.089 0.000 1.087 17 D CB 0.253 41.089 40.800 0.059 0.000 1.165 17 D HN 0.479 nan 8.370 nan 0.000 0.609 18 Q N -1.619 118.200 119.800 0.033 0.000 2.230 18 Q HA -0.076 4.264 4.340 -0.001 0.000 0.202 18 Q C 1.478 177.484 176.000 0.011 0.000 0.963 18 Q CA 1.279 57.092 55.803 0.017 0.000 0.866 18 Q CB -0.036 28.706 28.738 0.006 0.000 0.931 18 Q HN 0.331 nan 8.270 nan 0.000 0.452 19 Q N 0.149 119.958 119.800 0.015 0.000 2.515 19 Q HA -0.008 4.331 4.340 -0.001 0.000 0.212 19 Q C -0.138 175.854 176.000 -0.013 0.000 0.970 19 Q CA 0.538 56.344 55.803 0.004 0.000 0.941 19 Q CB 0.335 29.079 28.738 0.010 0.000 0.998 19 Q HN 0.292 nan 8.270 nan 0.000 0.518 20 Q N -2.953 116.838 119.800 -0.015 0.000 2.460 20 Q HA -0.214 4.125 4.340 -0.001 0.000 0.248 20 Q C -0.376 175.581 176.000 -0.072 0.000 0.847 20 Q CA 1.045 56.783 55.803 -0.107 0.000 1.214 20 Q CB -2.451 26.180 28.738 -0.178 0.000 1.523 20 Q HN 0.415 nan 8.270 nan 0.000 0.602 21 A N 0.549 123.401 122.820 0.054 0.000 2.302 21 A HA 0.594 4.913 4.320 -0.001 0.000 0.285 21 A C 0.583 178.312 177.584 0.242 0.000 1.105 21 A CA -0.531 51.568 52.037 0.102 0.000 0.816 21 A CB 0.460 19.497 19.000 0.062 0.000 1.067 21 A HN 0.261 nan 8.150 nan 0.000 0.489 22 L N 1.789 123.163 121.223 0.253 0.000 2.628 22 L HA -0.005 4.334 4.340 -0.001 0.000 0.274 22 L C 0.165 177.083 176.870 0.080 0.000 1.209 22 L CA 0.080 55.038 54.840 0.197 0.000 0.930 22 L CB 0.060 42.181 42.059 0.103 0.000 1.183 22 L HN 0.674 nan 8.230 nan 0.000 0.492 23 D N 4.176 124.589 120.400 0.022 0.000 2.411 23 D HA 0.086 4.725 4.640 -0.001 0.000 0.225 23 D C 0.665 176.940 176.300 -0.043 0.000 1.156 23 D CA -0.214 53.781 54.000 -0.008 0.000 0.874 23 D CB 0.952 41.742 40.800 -0.016 0.000 1.034 23 D HN 0.399 nan 8.370 nan 0.000 0.502 24 K N 2.164 122.548 120.400 -0.027 0.000 2.305 24 K HA 0.060 4.380 4.320 -0.001 0.000 0.199 24 K C 1.487 178.065 176.600 -0.038 0.000 1.047 24 K CA 0.510 56.775 56.287 -0.037 0.000 0.976 24 K CB 0.431 32.914 32.500 -0.027 0.000 0.765 24 K HN 0.382 nan 8.250 nan 0.000 0.474 25 A N 0.859 123.662 122.820 -0.030 0.000 1.943 25 A HA -0.010 4.309 4.320 -0.001 0.000 0.213 25 A C 2.044 179.609 177.584 -0.033 0.000 1.181 25 A CA 0.930 52.951 52.037 -0.027 0.000 0.653 25 A CB -0.121 18.868 19.000 -0.019 0.000 0.833 25 A HN 0.088 nan 8.150 nan 0.000 0.451 26 S N -0.070 115.607 115.700 -0.039 0.000 2.447 26 S HA -0.083 4.386 4.470 -0.001 0.000 0.233 26 S C 1.737 176.300 174.600 -0.063 0.000 1.006 26 S CA 1.147 59.317 58.200 -0.050 0.000 0.957 26 S CB -0.276 62.892 63.200 -0.053 0.000 0.773 26 S HN 0.469 nan 8.310 nan 0.000 0.507 27 L N 2.466 123.647 121.223 -0.071 0.000 2.005 27 L HA 0.020 4.360 4.340 -0.001 0.000 0.207 27 L C 2.201 179.044 176.870 -0.045 0.000 1.072 27 L CA 1.724 56.518 54.840 -0.077 0.000 0.744 27 L CB -0.541 41.465 42.059 -0.087 0.000 0.895 27 L HN 0.080 nan 8.230 nan 0.000 0.433 28 R N -0.779 119.699 120.500 -0.037 0.000 2.105 28 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 28 R C 2.455 178.753 176.300 -0.003 0.000 1.135 28 R CA 1.578 57.664 56.100 -0.023 0.000 0.967 28 R CB -0.446 29.839 30.300 -0.025 0.000 0.861 28 R HN 0.381 nan 8.270 nan 0.000 0.442 29 R N 0.763 121.259 120.500 -0.006 0.000 2.073 29 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 29 R C 2.243 178.573 176.300 0.050 0.000 1.134 29 R CA 1.190 57.296 56.100 0.010 0.000 0.952 29 R CB -0.250 30.037 30.300 -0.022 0.000 0.850 29 R HN 0.109 nan 8.270 nan 0.000 0.433 30 L N 0.400 121.640 121.223 0.027 0.000 2.141 30 L HA -0.094 4.246 4.340 -0.001 0.000 0.209 30 L C 1.917 178.859 176.870 0.120 0.000 1.094 30 L CA 1.308 56.194 54.840 0.078 0.000 0.763 30 L CB -0.088 41.978 42.059 0.011 0.000 0.908 30 L HN -0.008 nan 8.230 nan 0.000 0.437 31 V N -0.534 119.414 119.914 0.056 0.000 2.295 31 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 31 V C 2.604 178.737 176.094 0.064 0.000 1.049 31 V CA 1.634 63.960 62.300 0.044 0.000 1.024 31 V CB -0.689 31.137 31.823 0.005 0.000 0.648 31 V HN 0.500 nan 8.190 nan 0.000 0.447 32 Q N -1.029 118.815 119.800 0.074 0.000 2.167 32 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 32 Q C 2.077 178.152 176.000 0.126 0.000 0.970 32 Q CA 1.604 57.452 55.803 0.075 0.000 0.855 32 Q CB -0.519 28.257 28.738 0.064 0.000 0.911 32 Q HN 0.673 nan 8.270 nan 0.000 0.438 33 F N 2.216 122.173 119.950 0.011 0.000 2.146 33 F HA -0.089 4.438 4.527 -0.001 0.000 0.298 33 F C 1.816 177.647 175.800 0.053 0.000 1.096 33 F CA 0.947 58.966 58.000 0.031 0.000 1.275 33 F CB -0.175 38.846 39.000 0.035 0.000 1.008 33 F HN 0.054 nan 8.300 nan 0.000 0.480 34 N N 1.027 119.766 118.700 0.066 0.000 2.069 34 N HA -0.202 4.538 4.740 -0.001 0.000 0.191 34 N C 2.067 177.547 175.510 -0.050 0.000 1.031 34 N CA 2.128 55.163 53.050 -0.024 0.000 0.852 34 N CB -0.406 38.111 38.487 0.049 0.000 1.018 34 N HN 0.363 nan 8.380 nan 0.000 0.423 35 I N 1.586 122.146 120.570 -0.017 0.000 2.142 35 I HA -0.258 3.911 4.170 -0.001 0.000 0.240 35 I C 2.170 178.262 176.117 -0.042 0.000 1.078 35 I CA 1.099 62.387 61.300 -0.020 0.000 1.343 35 I CB -0.436 37.558 38.000 -0.009 0.000 1.046 35 I HN 0.087 nan 8.210 nan 0.000 0.405 36 Q N 0.183 119.952 119.800 -0.052 0.000 2.376 36 Q HA -0.272 4.068 4.340 -0.001 0.000 0.211 36 Q C 2.068 177.999 176.000 -0.115 0.000 0.986 36 Q CA 1.208 56.970 55.803 -0.068 0.000 0.886 36 Q CB -0.133 28.576 28.738 -0.047 0.000 0.927 36 Q HN 0.566 nan 8.270 nan 0.000 0.457 37 Q N -1.688 118.023 119.800 -0.149 0.000 2.376 37 Q HA 0.026 4.365 4.340 -0.001 0.000 0.206 37 Q C 0.851 176.843 176.000 -0.013 0.000 0.921 37 Q CA 0.728 56.446 55.803 -0.142 0.000 0.911 37 Q CB 0.698 29.317 28.738 -0.199 0.000 1.032 37 Q HN 0.483 nan 8.270 nan 0.000 0.510 38 G N 0.426 109.219 108.800 -0.012 0.000 2.318 38 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.172 38 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.172 38 G C -0.129 174.782 174.900 0.019 0.000 1.002 38 G CA -0.251 44.860 45.100 0.019 0.000 0.697 38 G HN 0.231 nan 8.290 nan 0.000 0.483 39 I N 2.031 122.607 120.570 0.010 0.000 2.754 39 I HA 0.272 4.442 4.170 -0.001 0.000 0.285 39 I C 1.146 177.278 176.117 0.025 0.000 1.166 39 I CA 0.087 61.398 61.300 0.017 0.000 1.417 39 I CB 0.733 38.745 38.000 0.021 0.000 1.382 39 I HN 0.113 nan 8.210 nan 0.000 0.588 40 D N 4.638 125.061 120.400 0.040 0.000 2.317 40 D HA 0.175 4.814 4.640 -0.001 0.000 0.211 40 D C 0.552 176.882 176.300 0.050 0.000 0.966 40 D CA 0.971 55.002 54.000 0.051 0.000 0.876 40 D CB 0.288 41.135 40.800 0.078 0.000 0.927 40 D HN 0.676 nan 8.370 nan 0.000 0.519 41 G N -0.489 108.338 108.800 0.046 0.000 2.325 41 G HA2 0.420 4.380 3.960 -0.001 0.000 0.297 41 G HA3 0.420 4.380 3.960 -0.001 0.000 0.297 41 G C -1.989 172.939 174.900 0.046 0.000 1.448 41 G CA -0.861 44.266 45.100 0.044 0.000 0.838 41 G HN 0.032 nan 8.290 nan 0.000 0.579 42 L N -0.082 121.170 121.223 0.048 0.000 2.370 42 L HA 0.589 4.929 4.340 -0.001 0.000 0.266 42 L C -1.333 175.595 176.870 0.096 0.000 1.002 42 L CA -1.062 53.812 54.840 0.057 0.000 0.818 42 L CB 2.697 44.779 42.059 0.038 0.000 1.325 42 L HN 0.678 nan 8.230 nan 0.000 0.418 43 Y N 2.729 122.986 120.300 -0.072 0.000 2.356 43 Y HA 0.606 5.156 4.550 -0.001 0.000 0.334 43 Y C -0.921 174.931 175.900 -0.080 0.000 0.958 43 Y CA -0.669 57.371 58.100 -0.099 0.000 1.196 43 Y CB 1.267 39.584 38.460 -0.237 0.000 1.137 43 Y HN 0.196 nan 8.280 nan 0.000 0.485 44 V N 5.424 125.168 119.914 -0.283 0.000 2.459 44 V HA 0.568 4.688 4.120 -0.001 0.000 0.295 44 V C 0.597 176.559 176.094 -0.219 0.000 1.029 44 V CA -0.366 61.841 62.300 -0.156 0.000 0.874 44 V CB 1.137 32.965 31.823 0.009 0.000 0.985 44 V HN 1.050 nan 8.190 nan 0.000 0.438 45 G N 3.429 112.130 108.800 -0.164 0.000 2.272 45 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.280 45 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.280 45 G C 0.451 175.268 174.900 -0.138 0.000 1.067 45 G CA 0.204 45.215 45.100 -0.147 0.000 0.902 45 G HN 1.322 nan 8.290 nan 0.000 0.500 46 G N -0.501 108.171 108.800 -0.213 0.000 2.574 46 G HA2 0.613 4.572 3.960 -0.001 0.000 0.248 46 G HA3 0.613 4.572 3.960 -0.001 0.000 0.248 46 G C 1.372 176.096 174.900 -0.295 0.000 1.422 46 G CA 0.837 45.748 45.100 -0.315 0.000 1.051 46 G HN 0.781 nan 8.290 nan 0.000 0.560 47 S N -0.614 115.039 115.700 -0.078 0.000 2.356 47 S HA -0.145 4.324 4.470 -0.001 0.000 0.223 47 S C 2.417 176.895 174.600 -0.203 0.000 1.032 47 S CA 1.940 60.190 58.200 0.082 0.000 1.005 47 S CB -0.691 62.722 63.200 0.355 0.000 0.867 47 S HN 0.565 nan 8.310 nan 0.000 0.449 48 T N 1.897 116.253 114.554 -0.331 0.000 2.759 48 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 48 T C 1.848 176.077 174.700 -0.785 0.000 1.042 48 T CA 1.386 62.992 62.100 -0.824 0.000 1.140 48 T CB -0.765 67.860 68.868 -0.405 0.000 0.864 48 T HN 0.597 nan 8.240 nan 0.000 0.455 49 G N 0.212 108.753 108.800 -0.432 0.000 2.990 49 G HA2 0.077 4.037 3.960 -0.001 0.000 0.206 49 G HA3 0.077 4.037 3.960 -0.001 0.000 0.206 49 G C 0.300 175.042 174.900 -0.263 0.000 1.169 49 G CA 0.128 45.028 45.100 -0.333 0.000 0.819 49 G HN 0.612 nan 8.290 nan 0.000 0.517 50 E N -2.011 118.020 120.200 -0.281 0.000 2.791 50 E HA -0.335 4.015 4.350 -0.001 0.000 0.271 50 E C 1.896 178.467 176.600 -0.048 0.000 1.044 50 E CA 0.155 56.532 56.400 -0.039 0.000 0.814 50 E CB -1.346 28.451 29.700 0.161 0.000 1.400 50 E HN 0.524 nan 8.360 nan 0.000 0.423 51 A N -0.023 122.618 122.820 -0.298 0.000 1.944 51 A HA -0.247 4.073 4.320 -0.001 0.000 0.222 51 A C 1.389 178.794 177.584 -0.299 0.000 1.237 51 A CA 2.251 54.019 52.037 -0.448 0.000 0.668 51 A CB -0.671 17.777 19.000 -0.920 0.000 0.830 51 A HN 0.352 nan 8.150 nan 0.000 0.471 52 F N -0.806 119.265 119.950 0.202 0.000 2.693 52 F HA 0.266 4.793 4.527 -0.000 0.000 0.303 52 F C 1.308 177.206 175.800 0.163 0.000 1.143 52 F CA 0.423 58.550 58.000 0.212 0.000 1.389 52 F CB 0.012 39.176 39.000 0.274 0.000 1.060 52 F HN 0.139 nan 8.300 nan 0.000 0.535 53 V N -3.413 116.636 119.914 0.225 0.000 3.166 53 V HA 0.346 4.466 4.120 -0.001 0.000 0.332 53 V C 0.087 176.238 176.094 0.094 0.000 1.434 53 V CA -0.309 62.083 62.300 0.153 0.000 1.121 53 V CB -0.754 31.161 31.823 0.152 0.000 1.062 53 V HN 0.153 nan 8.190 nan 0.000 0.489 54 Q N 1.284 121.146 119.800 0.102 0.000 2.297 54 Q HA 0.688 5.028 4.340 -0.001 0.000 0.269 54 Q C 0.108 176.150 176.000 0.070 0.000 1.051 54 Q CA -0.229 55.624 55.803 0.084 0.000 0.869 54 Q CB 2.241 31.037 28.738 0.097 0.000 1.346 54 Q HN 0.617 nan 8.270 nan 0.000 0.457 55 S N -0.043 115.690 115.700 0.054 0.000 2.681 55 S HA 0.311 4.780 4.470 -0.001 0.000 0.270 55 S C 1.141 175.763 174.600 0.037 0.000 1.209 55 S CA -0.729 57.498 58.200 0.044 0.000 0.988 55 S CB 0.416 63.636 63.200 0.033 0.000 1.006 55 S HN 0.644 nan 8.310 nan 0.000 0.558 56 L N 0.749 121.989 121.223 0.027 0.000 2.017 56 L HA -0.109 4.231 4.340 -0.001 0.000 0.208 56 L C 3.068 179.951 176.870 0.021 0.000 1.073 56 L CA 1.738 56.587 54.840 0.015 0.000 0.745 56 L CB -1.173 40.889 42.059 0.004 0.000 0.894 56 L HN 0.923 nan 8.230 nan 0.000 0.432 57 S N -0.051 115.665 115.700 0.026 0.000 2.368 57 S HA -0.269 4.200 4.470 -0.001 0.000 0.226 57 S C 1.823 176.447 174.600 0.039 0.000 1.044 57 S CA 2.023 60.243 58.200 0.033 0.000 1.062 57 S CB -0.133 63.085 63.200 0.029 0.000 0.931 57 S HN 0.446 nan 8.310 nan 0.000 0.440 58 E N 0.174 120.399 120.200 0.041 0.000 2.051 58 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 58 E C 2.512 179.136 176.600 0.039 0.000 0.991 58 E CA 1.125 57.556 56.400 0.051 0.000 0.799 58 E CB -0.161 29.585 29.700 0.076 0.000 0.748 58 E HN 0.463 nan 8.360 nan 0.000 0.449 59 R N 0.832 121.350 120.500 0.030 0.000 2.091 59 R HA -0.169 4.170 4.340 -0.001 0.000 0.238 59 R C 2.249 178.564 176.300 0.025 0.000 1.136 59 R CA 1.457 57.561 56.100 0.007 0.000 0.959 59 R CB -0.179 30.111 30.300 -0.015 0.000 0.856 59 R HN 0.221 nan 8.270 nan 0.000 0.437 60 E N 0.436 120.670 120.200 0.057 0.000 2.106 60 E HA -0.208 4.141 4.350 -0.001 0.000 0.192 60 E C 2.096 178.769 176.600 0.121 0.000 0.984 60 E CA 1.102 57.594 56.400 0.153 0.000 0.806 60 E CB 0.098 29.895 29.700 0.162 0.000 0.750 60 E HN 0.392 nan 8.360 nan 0.000 0.458 61 Q N -0.053 119.771 119.800 0.040 0.000 2.172 61 Q HA -0.102 4.238 4.340 -0.001 0.000 0.200 61 Q C 2.277 178.247 176.000 -0.050 0.000 0.964 61 Q CA 0.893 56.681 55.803 -0.024 0.000 0.855 61 Q CB 0.169 28.903 28.738 -0.006 0.000 0.918 61 Q HN 0.132 nan 8.270 nan 0.000 0.444 62 V N 1.265 121.166 119.914 -0.021 0.000 2.237 62 V HA -0.293 3.827 4.120 -0.001 0.000 0.245 62 V C 2.220 178.307 176.094 -0.012 0.000 1.046 62 V CA 1.700 63.980 62.300 -0.033 0.000 1.007 62 V CB -0.660 31.139 31.823 -0.041 0.000 0.638 62 V HN 0.340 nan 8.190 nan 0.000 0.445 63 L N -0.226 121.023 121.223 0.043 0.000 1.963 63 L HA -0.316 4.023 4.340 -0.001 0.000 0.220 63 L C 2.595 179.512 176.870 0.078 0.000 1.076 63 L CA 2.453 57.406 54.840 0.188 0.000 0.772 63 L CB -0.900 41.319 42.059 0.268 0.000 0.892 63 L HN 0.420 nan 8.230 nan 0.000 0.435 64 E N 0.526 120.528 120.200 -0.330 0.000 2.086 64 E HA -0.292 4.058 4.350 -0.001 0.000 0.205 64 E C 2.207 178.635 176.600 -0.287 0.000 1.027 64 E CA 2.004 57.979 56.400 -0.708 0.000 0.830 64 E CB -0.173 29.030 29.700 -0.827 0.000 0.751 64 E HN 0.439 nan 8.360 nan 0.000 0.456 65 I N 0.066 120.532 120.570 -0.173 0.000 2.208 65 I HA -0.284 3.886 4.170 -0.001 0.000 0.245 65 I C 2.374 178.443 176.117 -0.081 0.000 1.097 65 I CA 0.837 62.072 61.300 -0.110 0.000 1.363 65 I CB -0.197 37.754 38.000 -0.081 0.000 1.051 65 I HN 0.094 nan 8.210 nan 0.000 0.413 66 V N 1.004 120.892 119.914 -0.044 0.000 2.295 66 V HA -0.309 3.811 4.120 -0.001 0.000 0.246 66 V C 2.677 178.704 176.094 -0.112 0.000 1.049 66 V CA 2.064 64.342 62.300 -0.035 0.000 1.024 66 V CB -1.079 30.770 31.823 0.043 0.000 0.648 66 V HN 0.514 nan 8.190 nan 0.000 0.447 67 A N -0.495 122.237 122.820 -0.146 0.000 1.969 67 A HA -0.202 4.117 4.320 -0.001 0.000 0.218 67 A C 2.151 179.648 177.584 -0.146 0.000 1.169 67 A CA 1.575 53.465 52.037 -0.245 0.000 0.635 67 A CB -0.427 18.457 19.000 -0.193 0.000 0.810 67 A HN 0.639 nan 8.150 nan 0.000 0.445 68 E N -0.274 119.857 120.200 -0.115 0.000 2.110 68 E HA -0.175 4.174 4.350 -0.001 0.000 0.193 68 E C 1.589 178.145 176.600 -0.073 0.000 0.988 68 E CA 1.225 57.573 56.400 -0.087 0.000 0.804 68 E CB -0.064 29.585 29.700 -0.084 0.000 0.745 68 E HN 0.615 nan 8.360 nan 0.000 0.458 69 E N -0.712 119.442 120.200 -0.077 0.000 2.340 69 E HA 0.065 4.415 4.350 -0.001 0.000 0.194 69 E C 1.358 177.923 176.600 -0.060 0.000 0.996 69 E CA 0.565 56.931 56.400 -0.058 0.000 0.869 69 E CB 0.810 30.481 29.700 -0.048 0.000 0.835 69 E HN 0.186 nan 8.360 nan 0.000 0.493 70 A N 0.908 123.676 122.820 -0.087 0.000 2.141 70 A HA 0.086 4.406 4.320 -0.001 0.000 0.201 70 A C 1.146 178.664 177.584 -0.110 0.000 1.344 70 A CA -0.245 51.738 52.037 -0.090 0.000 0.971 70 A CB 0.224 19.166 19.000 -0.096 0.000 1.035 70 A HN -0.006 nan 8.150 nan 0.000 0.480 71 K N 0.312 120.624 120.400 -0.146 0.000 2.524 71 K HA 0.271 4.591 4.320 -0.001 0.000 0.279 71 K C 1.257 177.808 176.600 -0.082 0.000 0.993 71 K CA 1.153 57.355 56.287 -0.141 0.000 1.030 71 K CB -0.037 32.377 32.500 -0.142 0.000 0.891 71 K HN 0.871 nan 8.250 nan 0.000 0.488 72 G N 3.816 112.576 108.800 -0.066 0.000 4.526 72 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.217 72 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.217 72 G C 1.003 175.883 174.900 -0.034 0.000 1.428 72 G CA 0.440 45.516 45.100 -0.040 0.000 0.928 72 G HN 0.695 nan 8.290 nan 0.000 0.639 73 K N 0.965 121.343 120.400 -0.037 0.000 2.015 73 K HA 0.014 4.333 4.320 -0.001 0.000 0.216 73 K C 1.742 178.329 176.600 -0.022 0.000 1.052 73 K CA 1.996 58.267 56.287 -0.027 0.000 0.937 73 K CB -0.266 32.217 32.500 -0.029 0.000 0.719 73 K HN 0.835 nan 8.250 nan 0.000 0.446 74 I N -2.903 117.649 120.570 -0.030 0.000 3.322 74 I HA 0.351 4.520 4.170 -0.001 0.000 0.313 74 I C -0.914 175.188 176.117 -0.024 0.000 1.129 74 I CA -1.361 59.929 61.300 -0.017 0.000 0.963 74 I CB 1.603 39.598 38.000 -0.008 0.000 1.273 74 I HN -0.238 nan 8.210 nan 0.000 0.473 75 K N 2.003 122.405 120.400 0.003 0.000 2.185 75 K HA 0.600 4.920 4.320 -0.001 0.000 0.271 75 K C -1.079 175.527 176.600 0.009 0.000 1.013 75 K CA -0.368 55.931 56.287 0.019 0.000 0.943 75 K CB 1.502 34.039 32.500 0.061 0.000 0.998 75 K HN 0.509 nan 8.250 nan 0.000 0.468 76 L N 3.999 125.229 121.223 0.013 0.000 2.406 76 L HA 0.499 4.838 4.340 -0.001 0.000 0.272 76 L C -0.521 176.527 176.870 0.297 0.000 0.980 76 L CA -0.577 54.282 54.840 0.031 0.000 0.831 76 L CB 1.478 43.304 42.059 -0.387 0.000 1.253 76 L HN 0.424 nan 8.230 nan 0.000 0.406 77 I N 2.776 123.528 120.570 0.304 0.000 2.382 77 I HA 0.504 4.674 4.170 -0.001 0.000 0.286 77 I C 0.207 176.303 176.117 -0.036 0.000 1.002 77 I CA -0.620 60.785 61.300 0.177 0.000 1.135 77 I CB 1.993 40.058 38.000 0.108 0.000 1.288 77 I HN 0.605 nan 8.210 nan 0.000 0.448 78 A N 4.576 127.237 122.820 -0.265 0.000 2.316 78 A HA 0.236 4.555 4.320 -0.001 0.000 0.311 78 A C -0.220 177.109 177.584 -0.425 0.000 1.339 78 A CA -0.272 51.391 52.037 -0.623 0.000 0.960 78 A CB -0.470 17.922 19.000 -1.014 0.000 1.152 78 A HN 0.790 nan 8.150 nan 0.000 0.547 79 H N 2.817 121.553 119.070 -0.557 0.000 3.160 79 H HA 0.278 4.834 4.556 -0.001 0.000 0.257 79 H C 0.732 175.933 175.328 -0.211 0.000 1.140 79 H CA 0.538 56.360 56.048 -0.376 0.000 1.492 79 H CB 0.605 30.122 29.762 -0.409 0.000 1.529 79 H HN 0.488 nan 8.280 nan 0.000 0.490 80 V N 2.682 122.272 119.914 -0.541 0.000 3.421 80 V HA 0.456 4.575 4.120 -0.001 0.000 0.316 80 V C 1.004 176.858 176.094 -0.400 0.000 1.347 80 V CA 0.113 62.170 62.300 -0.405 0.000 1.183 80 V CB -0.218 31.428 31.823 -0.294 0.000 1.092 80 V HN 0.734 nan 8.190 nan 0.000 0.433 81 G N -0.337 108.040 108.800 -0.705 0.000 2.353 81 G HA2 0.501 4.461 3.960 -0.001 0.000 0.284 81 G HA3 0.501 4.461 3.960 -0.001 0.000 0.284 81 G C -0.401 174.578 174.900 0.131 0.000 1.172 81 G CA 0.050 45.007 45.100 -0.238 0.000 0.854 81 G HN 0.518 nan 8.290 nan 0.000 0.485 82 C N 1.022 120.398 119.300 0.127 0.000 3.235 82 C HA 0.441 4.900 4.460 -0.001 0.000 0.351 82 C C 1.784 176.760 174.990 -0.024 0.000 1.520 82 C CA -0.483 58.625 59.018 0.150 0.000 1.474 82 C CB 1.347 29.135 27.740 0.080 0.000 2.019 82 C HN 0.503 nan 8.230 nan 0.000 0.446 83 V N 1.187 121.003 119.914 -0.163 0.000 2.323 83 V HA -0.063 4.057 4.120 -0.001 0.000 0.244 83 V C 1.367 177.375 176.094 -0.143 0.000 1.041 83 V CA 2.091 64.214 62.300 -0.294 0.000 1.025 83 V CB -0.360 31.287 31.823 -0.293 0.000 0.656 83 V HN 0.888 nan 8.190 nan 0.000 0.451 84 S N -0.224 115.448 115.700 -0.048 0.000 2.549 84 S HA 0.005 4.474 4.470 -0.001 0.000 0.279 84 S C 1.360 175.972 174.600 0.021 0.000 1.321 84 S CA 0.269 58.459 58.200 -0.017 0.000 1.054 84 S CB 1.276 64.470 63.200 -0.010 0.000 0.899 84 S HN 0.485 nan 8.310 nan 0.000 0.497 85 T N 5.067 119.633 114.554 0.020 0.000 2.746 85 T HA -0.072 4.278 4.350 -0.001 0.000 0.267 85 T C 2.096 176.714 174.700 -0.138 0.000 1.039 85 T CA 1.579 63.632 62.100 -0.078 0.000 1.142 85 T CB -0.616 68.198 68.868 -0.089 0.000 0.866 85 T HN 0.820 nan 8.240 nan 0.000 0.444 86 A N 1.420 124.188 122.820 -0.086 0.000 1.969 86 A HA -0.076 4.244 4.320 -0.001 0.000 0.218 86 A C 2.203 179.739 177.584 -0.080 0.000 1.169 86 A CA 1.336 53.322 52.037 -0.084 0.000 0.635 86 A CB -0.432 18.533 19.000 -0.058 0.000 0.810 86 A HN 0.551 nan 8.150 nan 0.000 0.445 87 E N -0.073 120.091 120.200 -0.060 0.000 2.047 87 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 87 E C 2.270 178.822 176.600 -0.080 0.000 0.987 87 E CA 1.302 57.672 56.400 -0.051 0.000 0.799 87 E CB -0.175 29.513 29.700 -0.020 0.000 0.752 87 E HN 0.558 nan 8.360 nan 0.000 0.449 88 S N 1.008 116.648 115.700 -0.100 0.000 2.387 88 S HA -0.227 4.243 4.470 -0.001 0.000 0.230 88 S C 1.919 176.408 174.600 -0.184 0.000 1.035 88 S CA 1.126 59.229 58.200 -0.163 0.000 1.014 88 S CB -0.189 62.867 63.200 -0.240 0.000 0.836 88 S HN 0.280 nan 8.310 nan 0.000 0.466 89 Q N 0.457 120.155 119.800 -0.170 0.000 2.079 89 Q HA -0.135 4.205 4.340 -0.001 0.000 0.200 89 Q C 2.459 178.381 176.000 -0.129 0.000 0.974 89 Q CA 1.023 56.733 55.803 -0.154 0.000 0.840 89 Q CB -0.188 28.468 28.738 -0.137 0.000 0.898 89 Q HN 0.612 nan 8.270 nan 0.000 0.430 90 Q N 0.721 120.455 119.800 -0.110 0.000 2.050 90 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 90 Q C 2.135 178.062 176.000 -0.121 0.000 0.980 90 Q CA 0.971 56.715 55.803 -0.098 0.000 0.840 90 Q CB -0.012 28.683 28.738 -0.071 0.000 0.898 90 Q HN 0.371 nan 8.270 nan 0.000 0.424 91 L N 0.315 121.462 121.223 -0.128 0.000 2.131 91 L HA -0.179 4.160 4.340 -0.001 0.000 0.210 91 L C 2.568 179.315 176.870 -0.205 0.000 1.092 91 L CA 0.802 55.548 54.840 -0.156 0.000 0.759 91 L CB -0.719 41.248 42.059 -0.154 0.000 0.903 91 L HN 0.295 nan 8.230 nan 0.000 0.435 92 A N 0.533 123.238 122.820 -0.191 0.000 1.834 92 A HA -0.242 4.078 4.320 -0.001 0.000 0.216 92 A C 2.588 180.061 177.584 -0.184 0.000 1.203 92 A CA 2.097 54.022 52.037 -0.188 0.000 0.621 92 A CB -0.993 17.910 19.000 -0.161 0.000 0.841 92 A HN 0.380 nan 8.150 nan 0.000 0.446 93 A N -0.620 122.104 122.820 -0.161 0.000 1.873 93 A HA -0.163 4.157 4.320 -0.001 0.000 0.218 93 A C 2.448 179.896 177.584 -0.226 0.000 1.193 93 A CA 2.548 54.493 52.037 -0.154 0.000 0.629 93 A CB -1.274 17.652 19.000 -0.123 0.000 0.826 93 A HN 0.534 nan 8.150 nan 0.000 0.447 94 S N -0.043 115.493 115.700 -0.273 0.000 2.380 94 S HA -0.259 4.210 4.470 -0.001 0.000 0.229 94 S C 2.316 176.502 174.600 -0.691 0.000 1.050 94 S CA 1.855 59.768 58.200 -0.479 0.000 1.100 94 S CB -0.852 62.135 63.200 -0.355 0.000 0.984 94 S HN 0.987 nan 8.310 nan 0.000 0.434 95 A N 1.426 123.971 122.820 -0.457 0.000 1.958 95 A HA -0.279 4.040 4.320 -0.001 0.000 0.221 95 A C 2.017 179.517 177.584 -0.140 0.000 1.178 95 A CA 2.418 54.228 52.037 -0.378 0.000 0.642 95 A CB -0.624 18.128 19.000 -0.413 0.000 0.816 95 A HN 0.480 nan 8.150 nan 0.000 0.453 96 K N -0.159 120.149 120.400 -0.153 0.000 2.155 96 K HA -0.035 4.284 4.320 -0.001 0.000 0.203 96 K C 2.026 178.591 176.600 -0.059 0.000 1.052 96 K CA 1.280 57.534 56.287 -0.056 0.000 0.948 96 K CB -0.212 32.247 32.500 -0.067 0.000 0.728 96 K HN 0.494 nan 8.250 nan 0.000 0.448 97 R N -0.763 119.622 120.500 -0.192 0.000 2.148 97 R HA -0.093 4.247 4.340 -0.001 0.000 0.227 97 R C 1.021 177.361 176.300 0.068 0.000 1.103 97 R CA 1.124 57.146 56.100 -0.131 0.000 0.983 97 R CB -0.187 29.978 30.300 -0.224 0.000 0.874 97 R HN 0.269 nan 8.270 nan 0.000 0.451 98 Y N -0.232 120.140 120.300 0.119 0.000 2.461 98 Y HA 0.297 4.846 4.550 -0.001 0.000 0.277 98 Y C 1.472 177.441 175.900 0.114 0.000 1.182 98 Y CA -0.453 57.734 58.100 0.144 0.000 1.276 98 Y CB -0.406 38.212 38.460 0.264 0.000 1.087 98 Y HN 0.193 nan 8.280 nan 0.000 0.519 99 G N 0.098 109.024 108.800 0.209 0.000 2.221 99 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.265 99 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.265 99 G C 0.024 174.980 174.900 0.092 0.000 1.041 99 G CA -0.261 44.907 45.100 0.113 0.000 0.807 99 G HN 0.211 nan 8.290 nan 0.000 0.502 100 F N 0.203 120.172 119.950 0.032 0.000 2.586 100 F HA 0.219 4.745 4.527 -0.000 0.000 0.344 100 F C 1.735 177.544 175.800 0.013 0.000 1.188 100 F CA 0.678 58.691 58.000 0.021 0.000 1.359 100 F CB 0.532 39.536 39.000 0.007 0.000 1.129 100 F HN 0.072 nan 8.300 nan 0.000 0.609 101 D N 0.601 121.107 120.400 0.177 0.000 2.216 101 D HA 0.174 4.814 4.640 -0.001 0.000 0.208 101 D C 0.229 176.615 176.300 0.144 0.000 0.960 101 D CA 0.904 54.978 54.000 0.124 0.000 0.861 101 D CB 0.119 40.969 40.800 0.085 0.000 0.985 101 D HN 0.373 nan 8.370 nan 0.000 0.493 102 A N 0.371 123.304 122.820 0.189 0.000 2.515 102 A HA 0.592 4.911 4.320 -0.001 0.000 0.298 102 A C -0.671 176.967 177.584 0.089 0.000 1.059 102 A CA -0.713 51.409 52.037 0.141 0.000 0.698 102 A CB 1.827 20.926 19.000 0.165 0.000 1.289 102 A HN -0.035 nan 8.150 nan 0.000 0.404 103 V N -0.952 118.990 119.914 0.046 0.000 2.815 103 V HA 0.975 5.094 4.120 -0.001 0.000 0.314 103 V C -0.128 175.991 176.094 0.042 0.000 1.064 103 V CA -0.297 61.986 62.300 -0.029 0.000 0.952 103 V CB 1.531 33.316 31.823 -0.065 0.000 1.020 103 V HN 1.347 nan 8.190 nan 0.000 0.439 104 S N 1.410 117.118 115.700 0.014 0.000 2.588 104 S HA 0.953 5.423 4.470 -0.001 0.000 0.275 104 S C -0.753 173.936 174.600 0.148 0.000 1.130 104 S CA 0.063 58.379 58.200 0.192 0.000 0.855 104 S CB 1.775 65.164 63.200 0.315 0.000 1.116 104 S HN 2.292 nan 8.310 nan 0.000 0.472 105 A N 1.781 124.818 122.820 0.362 0.000 2.540 105 A HA 0.655 4.974 4.320 -0.001 0.000 0.297 105 A C -0.728 177.181 177.584 0.542 0.000 1.056 105 A CA -0.485 51.712 52.037 0.267 0.000 0.700 105 A CB 1.119 20.106 19.000 -0.022 0.000 1.280 105 A HN 1.065 nan 8.150 nan 0.000 0.398 106 V N 2.153 122.449 119.914 0.637 0.000 2.963 106 V HA 0.471 4.591 4.120 -0.001 0.000 0.306 106 V C 1.113 177.325 176.094 0.196 0.000 1.077 106 V CA 0.799 63.312 62.300 0.355 0.000 1.124 106 V CB 1.404 33.425 31.823 0.331 0.000 0.987 106 V HN 1.462 nan 8.190 nan 0.000 0.487 107 T N 6.062 120.693 114.554 0.128 0.000 2.817 107 T HA 0.277 4.626 4.350 -0.001 0.000 0.295 107 T C -2.440 172.249 174.700 -0.018 0.000 0.958 107 T CA -1.165 60.920 62.100 -0.026 0.000 1.157 107 T CB 0.709 69.485 68.868 -0.154 0.000 0.898 107 T HN 0.631 nan 8.240 nan 0.000 0.536 108 P HA 0.191 nan 4.420 nan 0.000 0.265 108 P C -0.446 177.007 177.300 0.256 0.000 1.187 108 P CA -0.113 62.902 63.100 -0.141 0.000 0.766 108 P CB 0.065 31.407 31.700 -0.595 0.000 0.820 109 F N 1.021 121.091 119.950 0.200 0.000 2.740 109 F HA 0.595 5.121 4.527 -0.001 0.000 0.357 109 F C 1.189 177.111 175.800 0.202 0.000 1.141 109 F CA -1.213 56.880 58.000 0.155 0.000 1.044 109 F CB 0.233 39.219 39.000 -0.022 0.000 1.430 109 F HN 0.398 nan 8.300 nan 0.000 0.518 110 Y N -0.937 119.496 120.300 0.220 0.000 2.762 110 Y HA -0.374 4.175 4.550 -0.000 0.000 0.475 110 Y C -0.507 175.268 175.900 -0.207 0.000 1.163 110 Y CA 1.523 59.587 58.100 -0.060 0.000 2.761 110 Y CB -1.682 36.633 38.460 -0.240 0.000 1.095 110 Y HN 0.588 nan 8.280 nan 0.000 0.592 111 Y N 4.027 124.361 120.300 0.055 0.000 2.346 111 Y HA 0.385 4.934 4.550 -0.001 0.000 0.330 111 Y C -1.988 173.534 175.900 -0.630 0.000 1.178 111 Y CA -2.275 55.616 58.100 -0.348 0.000 1.331 111 Y CB -0.117 37.993 38.460 -0.583 0.000 1.253 111 Y HN -0.024 nan 8.280 nan 0.000 0.529 112 P HA 0.135 nan 4.420 nan 0.000 0.282 112 P C -1.137 175.895 177.300 -0.447 0.000 1.274 112 P CA 0.036 62.981 63.100 -0.258 0.000 0.770 112 P CB 0.169 31.795 31.700 -0.124 0.000 0.867 113 F N 0.737 120.669 119.950 -0.029 0.000 2.450 113 F HA 0.371 4.898 4.527 0.000 0.000 0.332 113 F C 1.331 176.968 175.800 -0.273 0.000 1.093 113 F CA -0.625 57.240 58.000 -0.224 0.000 1.003 113 F CB 1.184 39.920 39.000 -0.440 0.000 1.151 113 F HN 0.181 nan 8.300 nan 0.000 0.474 114 S N 2.798 118.495 115.700 -0.004 0.000 2.579 114 S HA 0.027 4.497 4.470 -0.001 0.000 0.275 114 S C 1.089 175.687 174.600 -0.003 0.000 1.345 114 S CA -0.438 57.778 58.200 0.026 0.000 1.031 114 S CB 0.227 63.454 63.200 0.045 0.000 0.892 114 S HN 0.602 nan 8.310 nan 0.000 0.529 115 F N 2.232 122.196 119.950 0.024 0.000 2.091 115 F HA -0.083 4.443 4.527 -0.001 0.000 0.299 115 F C 2.321 178.177 175.800 0.092 0.000 1.103 115 F CA 2.390 60.458 58.000 0.113 0.000 1.228 115 F CB -0.722 38.351 39.000 0.121 0.000 0.984 115 F HN 0.886 nan 8.300 nan 0.000 0.477 116 E N 0.665 120.906 120.200 0.068 0.000 2.070 116 E HA -0.274 4.076 4.350 -0.001 0.000 0.197 116 E C 2.019 178.562 176.600 -0.095 0.000 1.004 116 E CA 2.226 58.616 56.400 -0.016 0.000 0.805 116 E CB -0.450 29.283 29.700 0.054 0.000 0.744 116 E HN 0.608 nan 8.360 nan 0.000 0.451 117 E N -1.377 118.767 120.200 -0.093 0.000 2.204 117 E HA -0.195 4.154 4.350 -0.001 0.000 0.195 117 E C 1.963 178.466 176.600 -0.161 0.000 0.990 117 E CA 1.125 57.456 56.400 -0.116 0.000 0.821 117 E CB -0.186 29.468 29.700 -0.077 0.000 0.750 117 E HN 0.567 nan 8.360 nan 0.000 0.477 118 H N -0.839 118.157 119.070 -0.123 0.000 2.307 118 H HA -0.082 4.474 4.556 -0.001 0.000 0.303 118 H C 2.336 177.660 175.328 -0.007 0.000 1.073 118 H CA 1.137 57.124 56.048 -0.102 0.000 1.338 118 H CB -0.056 29.652 29.762 -0.089 0.000 1.389 118 H HN 0.177 nan 8.280 nan 0.000 0.503 119 C N 0.898 120.138 119.300 -0.101 0.000 2.398 119 C HA -0.174 4.285 4.460 -0.001 0.000 0.276 119 C C 2.311 177.330 174.990 0.048 0.000 1.222 119 C CA 1.222 60.195 59.018 -0.074 0.000 1.746 119 C CB -0.526 27.093 27.740 -0.202 0.000 2.039 119 C HN 0.623 nan 8.230 nan 0.000 0.470 120 D N -0.857 119.551 120.400 0.013 0.000 2.078 120 D HA -0.137 4.503 4.640 -0.001 0.000 0.193 120 D C 1.712 178.027 176.300 0.024 0.000 0.990 120 D CA 1.758 55.767 54.000 0.014 0.000 0.827 120 D CB -0.844 39.950 40.800 -0.010 0.000 0.975 120 D HN 0.679 nan 8.370 nan 0.000 0.451 121 H N -0.593 118.422 119.070 -0.092 0.000 2.272 121 H HA -0.263 4.293 4.556 -0.000 0.000 0.289 121 H C 1.873 177.111 175.328 -0.150 0.000 1.100 121 H CA 2.125 58.073 56.048 -0.167 0.000 1.209 121 H CB -0.511 29.098 29.762 -0.255 0.000 1.348 121 H HN 0.215 nan 8.280 nan 0.000 0.481 122 Y N -0.002 120.323 120.300 0.042 0.000 2.403 122 Y HA -0.128 4.421 4.550 -0.001 0.000 0.291 122 Y C 2.778 178.640 175.900 -0.063 0.000 1.143 122 Y CA 1.401 59.492 58.100 -0.015 0.000 1.257 122 Y CB -0.073 38.407 38.460 0.033 0.000 0.984 122 Y HN 0.191 nan 8.280 nan 0.000 0.550 123 R N -0.762 119.777 120.500 0.064 0.000 2.066 123 R HA -0.008 4.332 4.340 -0.001 0.000 0.224 123 R C 2.540 178.815 176.300 -0.042 0.000 1.122 123 R CA 0.905 57.014 56.100 0.015 0.000 0.974 123 R CB -0.503 29.804 30.300 0.011 0.000 0.871 123 R HN 0.236 nan 8.270 nan 0.000 0.435 124 A N 0.921 123.688 122.820 -0.088 0.000 1.978 124 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 124 A C 2.036 179.528 177.584 -0.153 0.000 1.170 124 A CA 1.341 53.306 52.037 -0.121 0.000 0.636 124 A CB -0.483 18.427 19.000 -0.151 0.000 0.810 124 A HN 0.219 nan 8.150 nan 0.000 0.448 125 I N -0.945 119.504 120.570 -0.202 0.000 2.500 125 I HA -0.117 4.053 4.170 -0.001 0.000 0.252 125 I C 2.070 178.127 176.117 -0.101 0.000 1.142 125 I CA 0.674 61.857 61.300 -0.196 0.000 1.451 125 I CB -0.129 37.699 38.000 -0.286 0.000 1.093 125 I HN 0.256 nan 8.210 nan 0.000 0.430 126 I N 0.593 121.132 120.570 -0.051 0.000 2.315 126 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 126 I C 2.285 178.384 176.117 -0.030 0.000 1.117 126 I CA 1.190 62.479 61.300 -0.018 0.000 1.404 126 I CB -0.308 37.700 38.000 0.012 0.000 1.071 126 I HN 0.269 nan 8.210 nan 0.000 0.419 127 D N 0.713 121.087 120.400 -0.042 0.000 2.084 127 D HA -0.161 4.479 4.640 -0.001 0.000 0.194 127 D C 2.199 178.470 176.300 -0.050 0.000 0.990 127 D CA 1.723 55.698 54.000 -0.041 0.000 0.826 127 D CB 0.078 40.851 40.800 -0.046 0.000 0.971 127 D HN 0.158 nan 8.370 nan 0.000 0.453 128 S N 0.049 115.707 115.700 -0.070 0.000 2.402 128 S HA -0.014 4.456 4.470 -0.001 0.000 0.229 128 S C 2.112 176.666 174.600 -0.077 0.000 1.021 128 S CA 0.856 59.008 58.200 -0.079 0.000 0.974 128 S CB -0.252 62.886 63.200 -0.102 0.000 0.800 128 S HN 0.464 nan 8.310 nan 0.000 0.484 129 A N 1.314 124.092 122.820 -0.070 0.000 1.978 129 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 129 A C 1.033 178.595 177.584 -0.036 0.000 1.170 129 A CA 1.321 53.324 52.037 -0.057 0.000 0.636 129 A CB -0.491 18.486 19.000 -0.038 0.000 0.810 129 A HN 0.379 nan 8.150 nan 0.000 0.448 130 D N -3.082 117.300 120.400 -0.031 0.000 2.746 130 D HA -0.146 4.493 4.640 -0.001 0.000 0.236 130 D C 0.885 177.180 176.300 -0.008 0.000 1.129 130 D CA 1.806 55.793 54.000 -0.022 0.000 0.691 130 D CB -1.497 39.286 40.800 -0.029 0.000 1.077 130 D HN 1.411 nan 8.370 nan 0.000 0.432 131 G N -1.486 107.314 108.800 -0.001 0.000 2.201 131 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.212 131 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.212 131 G C 0.097 175.009 174.900 0.020 0.000 0.994 131 G CA 0.096 45.202 45.100 0.009 0.000 0.644 131 G HN 0.389 nan 8.290 nan 0.000 0.508 132 L N 3.435 124.670 121.223 0.020 0.000 2.319 132 L HA 0.487 4.826 4.340 -0.001 0.000 0.280 132 L C -1.267 175.627 176.870 0.040 0.000 1.099 132 L CA -1.705 53.157 54.840 0.037 0.000 0.828 132 L CB 0.584 42.664 42.059 0.035 0.000 1.150 132 L HN -0.021 nan 8.230 nan 0.000 0.442 133 P HA 0.183 nan 4.420 nan 0.000 0.272 133 P C -0.834 176.513 177.300 0.078 0.000 1.240 133 P CA -0.564 62.573 63.100 0.061 0.000 0.791 133 P CB 0.757 32.498 31.700 0.069 0.000 0.978 134 M N 1.298 120.950 119.600 0.087 0.000 2.456 134 M HA 0.400 4.880 4.480 -0.001 0.000 0.324 134 M C -1.631 174.760 176.300 0.152 0.000 1.124 134 M CA -0.588 54.785 55.300 0.121 0.000 0.959 134 M CB 1.734 34.412 32.600 0.129 0.000 1.692 134 M HN -0.038 nan 8.290 nan 0.000 0.444 135 V N 5.300 125.345 119.914 0.218 0.000 2.284 135 V HA 0.327 4.446 4.120 -0.001 0.000 0.274 135 V C -0.460 175.821 176.094 0.313 0.000 1.023 135 V CA -0.945 61.517 62.300 0.270 0.000 0.808 135 V CB 0.840 32.878 31.823 0.359 0.000 1.035 135 V HN 0.746 nan 8.190 nan 0.000 0.445 136 V N 5.563 125.591 119.914 0.190 0.000 2.509 136 V HA -0.034 4.085 4.120 -0.001 0.000 0.297 136 V C -0.181 176.091 176.094 0.297 0.000 1.014 136 V CA 0.389 62.763 62.300 0.123 0.000 1.127 136 V CB -0.025 31.679 31.823 -0.199 0.000 0.925 136 V HN 0.714 nan 8.190 nan 0.000 0.480 137 Y N 7.253 127.718 120.300 0.276 0.000 2.356 137 Y HA 0.414 4.964 4.550 -0.000 0.000 0.334 137 Y C -0.016 175.995 175.900 0.185 0.000 0.958 137 Y CA -1.744 56.496 58.100 0.235 0.000 1.196 137 Y CB 0.909 39.572 38.460 0.339 0.000 1.137 137 Y HN 0.732 nan 8.280 nan 0.000 0.485 138 N N 7.172 126.029 118.700 0.260 0.000 2.342 138 N HA 0.453 5.193 4.740 -0.001 0.000 0.293 138 N C -1.453 174.050 175.510 -0.011 0.000 1.026 138 N CA -0.340 52.741 53.050 0.051 0.000 0.857 138 N CB 1.343 39.879 38.487 0.082 0.000 1.256 138 N HN 0.898 nan 8.380 nan 0.000 0.484 139 I N 5.014 125.523 120.570 -0.102 0.000 2.826 139 I HA 0.222 4.391 4.170 -0.001 0.000 0.295 139 I C -2.078 174.004 176.117 -0.057 0.000 1.660 139 I CA -1.385 59.851 61.300 -0.107 0.000 0.766 139 I CB 1.046 38.894 38.000 -0.253 0.000 1.924 139 I HN 0.382 nan 8.210 nan 0.000 0.572 140 P HA -0.262 nan 4.420 nan 0.000 0.218 140 P C 1.564 178.876 177.300 0.019 0.000 1.154 140 P CA 2.291 65.405 63.100 0.024 0.000 0.872 140 P CB 0.116 31.849 31.700 0.054 0.000 0.790 141 A N -0.643 122.209 122.820 0.054 0.000 1.908 141 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 141 A C 2.325 179.910 177.584 0.002 0.000 1.181 141 A CA 1.745 53.816 52.037 0.056 0.000 0.627 141 A CB -1.424 17.660 19.000 0.141 0.000 0.818 141 A HN 0.176 nan 8.150 nan 0.000 0.445 142 L N -0.390 120.811 121.223 -0.036 0.000 2.298 142 L HA -0.016 4.323 4.340 -0.001 0.000 0.209 142 L C 2.740 179.490 176.870 -0.200 0.000 1.084 142 L CA 1.174 55.947 54.840 -0.111 0.000 0.816 142 L CB -0.344 41.643 42.059 -0.120 0.000 0.967 142 L HN 0.553 nan 8.230 nan 0.000 0.460 143 S N -0.276 115.323 115.700 -0.168 0.000 2.446 143 S HA 0.056 4.526 4.470 -0.001 0.000 0.225 143 S C 1.677 176.273 174.600 -0.007 0.000 1.016 143 S CA 0.560 58.685 58.200 -0.124 0.000 0.943 143 S CB 0.057 63.217 63.200 -0.067 0.000 0.786 143 S HN 0.482 nan 8.310 nan 0.000 0.508 144 G N 0.561 109.353 108.800 -0.014 0.000 2.179 144 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.257 144 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.257 144 G C -0.041 174.889 174.900 0.051 0.000 1.010 144 G CA 0.253 45.358 45.100 0.009 0.000 0.736 144 G HN 0.827 nan 8.290 nan 0.000 0.513 145 V N 1.019 120.973 119.914 0.066 0.000 2.311 145 V HA 0.332 4.452 4.120 -0.001 0.000 0.275 145 V C 0.534 176.680 176.094 0.087 0.000 1.022 145 V CA -0.563 61.803 62.300 0.109 0.000 0.830 145 V CB 1.315 33.206 31.823 0.113 0.000 1.012 145 V HN 0.367 nan 8.190 nan 0.000 0.452 146 K N 6.218 126.673 120.400 0.092 0.000 2.265 146 K HA 0.455 4.775 4.320 -0.001 0.000 0.242 146 K C -0.520 176.126 176.600 0.076 0.000 1.137 146 K CA -0.291 56.037 56.287 0.069 0.000 1.082 146 K CB 0.484 33.015 32.500 0.051 0.000 1.731 146 K HN 0.510 nan 8.250 nan 0.000 0.392 147 L N 2.137 123.409 121.223 0.082 0.000 2.416 147 L HA 0.057 4.396 4.340 -0.001 0.000 0.272 147 L C 1.331 178.212 176.870 0.019 0.000 1.161 147 L CA -0.053 54.834 54.840 0.078 0.000 0.845 147 L CB 0.587 42.712 42.059 0.109 0.000 1.119 147 L HN 0.589 nan 8.230 nan 0.000 0.464 148 T N -0.343 114.191 114.554 -0.034 0.000 2.814 148 T HA 0.172 4.522 4.350 -0.001 0.000 0.284 148 T C 0.838 175.496 174.700 -0.070 0.000 0.998 148 T CA -0.713 61.349 62.100 -0.062 0.000 0.935 148 T CB 0.975 69.784 68.868 -0.098 0.000 1.167 148 T HN 0.430 nan 8.240 nan 0.000 0.545 149 L N 0.591 121.768 121.223 -0.077 0.000 2.023 149 L HA 0.074 4.413 4.340 -0.001 0.000 0.205 149 L C 2.087 178.916 176.870 -0.068 0.000 1.073 149 L CA 1.925 56.722 54.840 -0.071 0.000 0.745 149 L CB -1.304 40.701 42.059 -0.091 0.000 0.900 149 L HN 0.709 nan 8.230 nan 0.000 0.435 150 D N -0.593 119.750 120.400 -0.096 0.000 2.087 150 D HA -0.236 4.404 4.640 -0.001 0.000 0.192 150 D C 2.103 178.321 176.300 -0.136 0.000 0.993 150 D CA 1.536 55.478 54.000 -0.097 0.000 0.828 150 D CB -0.306 40.427 40.800 -0.111 0.000 0.968 150 D HN 0.476 nan 8.370 nan 0.000 0.448 151 Q N 0.261 119.868 119.800 -0.321 0.000 2.047 151 Q HA -0.206 4.133 4.340 -0.001 0.000 0.211 151 Q C 2.532 178.522 176.000 -0.017 0.000 1.005 151 Q CA 1.359 56.782 55.803 -0.633 0.000 0.866 151 Q CB -0.329 27.867 28.738 -0.902 0.000 0.938 151 Q HN 0.350 nan 8.270 nan 0.000 0.414 152 I N 0.924 121.506 120.570 0.021 0.000 2.264 152 I HA -0.307 3.863 4.170 -0.001 0.000 0.248 152 I C 1.849 178.023 176.117 0.094 0.000 1.111 152 I CA 0.871 62.221 61.300 0.084 0.000 1.382 152 I CB -0.323 37.703 38.000 0.044 0.000 1.060 152 I HN 0.286 nan 8.210 nan 0.000 0.418 153 N N 0.072 118.835 118.700 0.104 0.000 2.244 153 N HA -0.116 4.624 4.740 -0.001 0.000 0.183 153 N C 1.759 177.362 175.510 0.155 0.000 1.016 153 N CA 1.582 54.752 53.050 0.199 0.000 0.866 153 N CB -0.365 38.218 38.487 0.160 0.000 0.980 153 N HN 0.348 nan 8.380 nan 0.000 0.430 154 T N 1.496 116.137 114.554 0.146 0.000 2.985 154 T HA 0.107 4.457 4.350 -0.001 0.000 0.266 154 T C 2.144 176.940 174.700 0.160 0.000 1.076 154 T CA 0.294 62.500 62.100 0.178 0.000 1.135 154 T CB 0.122 69.154 68.868 0.273 0.000 0.890 154 T HN 0.109 nan 8.240 nan 0.000 0.480 155 L N 1.217 122.534 121.223 0.157 0.000 1.993 155 L HA -0.008 4.331 4.340 -0.001 0.000 0.206 155 L C 2.662 179.493 176.870 -0.064 0.000 1.074 155 L CA 1.062 55.908 54.840 0.010 0.000 0.746 155 L CB -0.618 41.409 42.059 -0.052 0.000 0.896 155 L HN 0.211 nan 8.230 nan 0.000 0.435 156 V N -2.832 117.030 119.914 -0.087 0.000 3.444 156 V HA -0.080 4.040 4.120 -0.001 0.000 0.271 156 V C 1.729 177.714 176.094 -0.182 0.000 1.188 156 V CA 1.614 63.813 62.300 -0.170 0.000 1.168 156 V CB -1.135 30.532 31.823 -0.259 0.000 0.810 156 V HN 0.644 nan 8.190 nan 0.000 0.500 157 T N -2.588 111.915 114.554 -0.086 0.000 3.044 157 T HA 0.395 4.745 4.350 -0.001 0.000 0.260 157 T C 0.506 175.205 174.700 -0.001 0.000 1.019 157 T CA -0.337 61.744 62.100 -0.030 0.000 0.921 157 T CB -0.371 68.524 68.868 0.045 0.000 1.053 157 T HN 0.405 nan 8.240 nan 0.000 0.533 158 L N 2.750 123.970 121.223 -0.005 0.000 2.543 158 L HA 0.238 4.577 4.340 -0.001 0.000 0.285 158 L C -2.108 174.765 176.870 0.005 0.000 1.236 158 L CA -1.635 53.211 54.840 0.008 0.000 0.871 158 L CB 0.041 42.103 42.059 0.006 0.000 1.121 158 L HN 0.093 nan 8.230 nan 0.000 0.501 159 P HA 0.181 nan 4.420 nan 0.000 0.276 159 P C 0.600 177.908 177.300 0.013 0.000 1.243 159 P CA 0.243 63.350 63.100 0.011 0.000 0.768 159 P CB 1.301 33.009 31.700 0.013 0.000 0.856 160 G N 1.686 110.493 108.800 0.012 0.000 2.278 160 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.210 160 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.210 160 G C -0.209 174.705 174.900 0.023 0.000 1.000 160 G CA -0.314 44.797 45.100 0.019 0.000 0.635 160 G HN 0.506 nan 8.290 nan 0.000 0.495 161 V N 1.761 121.682 119.914 0.011 0.000 2.432 161 V HA 0.607 4.726 4.120 -0.001 0.000 0.271 161 V C 1.271 177.361 176.094 -0.008 0.000 1.046 161 V CA 0.922 63.225 62.300 0.006 0.000 0.945 161 V CB 1.296 33.101 31.823 -0.030 0.000 0.992 161 V HN 0.805 nan 8.190 nan 0.000 0.471 162 G N 3.076 111.885 108.800 0.016 0.000 3.839 162 G HA2 0.665 4.625 3.960 -0.001 0.000 0.286 162 G HA3 0.665 4.625 3.960 -0.001 0.000 0.286 162 G C 0.040 174.939 174.900 -0.002 0.000 1.005 162 G CA 0.643 45.745 45.100 0.004 0.000 0.824 162 G HN 1.062 nan 8.290 nan 0.000 0.489 163 A N -0.322 122.505 122.820 0.010 0.000 2.608 163 A HA 0.710 5.030 4.320 -0.001 0.000 0.292 163 A C -2.341 175.262 177.584 0.032 0.000 1.066 163 A CA -0.621 51.412 52.037 -0.006 0.000 0.676 163 A CB 1.539 20.629 19.000 0.150 0.000 1.277 163 A HN 0.771 nan 8.150 nan 0.000 0.413 164 L N 0.531 121.761 121.223 0.012 0.000 2.381 164 L HA 0.662 5.002 4.340 -0.001 0.000 0.274 164 L C -0.344 176.637 176.870 0.185 0.000 0.988 164 L CA -0.276 54.611 54.840 0.079 0.000 0.824 164 L CB 1.666 43.733 42.059 0.014 0.000 1.263 164 L HN 0.696 nan 8.230 nan 0.000 0.410 165 K N 3.410 123.963 120.400 0.255 0.000 2.285 165 K HA 0.329 4.648 4.320 -0.001 0.000 0.286 165 K C -0.747 175.967 176.600 0.191 0.000 1.072 165 K CA -0.340 56.073 56.287 0.209 0.000 0.913 165 K CB 0.763 33.252 32.500 -0.018 0.000 1.067 165 K HN 0.679 nan 8.250 nan 0.000 0.479 166 Q N 3.100 122.981 119.800 0.136 0.000 2.506 166 Q HA 0.183 4.523 4.340 -0.001 0.000 0.242 166 Q C -1.284 174.761 176.000 0.075 0.000 1.060 166 Q CA -0.240 55.629 55.803 0.110 0.000 0.826 166 Q CB 1.143 29.936 28.738 0.092 0.000 1.169 166 Q HN 0.502 nan 8.270 nan 0.000 0.521 167 T N 1.762 116.340 114.554 0.039 0.000 3.379 167 T HA 0.358 4.708 4.350 -0.001 0.000 0.274 167 T C -0.668 174.000 174.700 -0.054 0.000 1.555 167 T CA -0.252 61.738 62.100 -0.184 0.000 1.297 167 T CB -0.073 68.641 68.868 -0.256 0.000 1.132 167 T HN 0.395 nan 8.240 nan 0.000 0.722 168 S N 0.317 116.123 115.700 0.177 0.000 2.538 168 S HA 0.614 5.083 4.470 -0.001 0.000 0.288 168 S C 0.935 175.741 174.600 0.343 0.000 1.108 168 S CA -0.625 57.751 58.200 0.293 0.000 0.971 168 S CB 1.544 64.838 63.200 0.157 0.000 1.041 168 S HN 0.421 nan 8.310 nan 0.000 0.483 169 G N 1.747 110.718 108.800 0.285 0.000 3.314 169 G HA2 0.160 4.120 3.960 -0.001 0.000 0.238 169 G HA3 0.160 4.120 3.960 -0.001 0.000 0.238 169 G C -0.137 174.820 174.900 0.095 0.000 1.184 169 G CA -0.219 44.965 45.100 0.141 0.000 0.806 169 G HN 0.679 nan 8.290 nan 0.000 0.536 170 D N 0.830 121.297 120.400 0.112 0.000 2.456 170 D HA 0.202 4.842 4.640 -0.001 0.000 0.219 170 D C 1.404 177.769 176.300 0.108 0.000 1.126 170 D CA -0.513 53.548 54.000 0.101 0.000 0.890 170 D CB 0.562 41.417 40.800 0.092 0.000 1.025 170 D HN 0.034 nan 8.370 nan 0.000 0.511 171 L N 3.247 124.539 121.223 0.114 0.000 2.554 171 L HA -0.038 4.301 4.340 -0.001 0.000 0.226 171 L C 1.446 178.405 176.870 0.149 0.000 1.137 171 L CA 0.141 55.045 54.840 0.107 0.000 0.863 171 L CB -0.335 41.775 42.059 0.084 0.000 0.985 171 L HN 0.449 nan 8.230 nan 0.000 0.451 172 Y N 1.346 121.659 120.300 0.021 0.000 2.206 172 Y HA -0.226 4.323 4.550 -0.001 0.000 0.292 172 Y C 2.617 178.528 175.900 0.018 0.000 1.123 172 Y CA 1.502 59.611 58.100 0.014 0.000 1.142 172 Y CB -0.406 38.060 38.460 0.011 0.000 1.006 172 Y HN 0.144 nan 8.280 nan 0.000 0.518 173 Q N -0.411 119.332 119.800 -0.095 0.000 2.197 173 Q HA -0.277 4.062 4.340 -0.001 0.000 0.207 173 Q C 2.256 178.212 176.000 -0.075 0.000 0.984 173 Q CA 2.178 57.877 55.803 -0.172 0.000 0.869 173 Q CB -0.244 28.450 28.738 -0.073 0.000 0.906 173 Q HN 0.576 nan 8.270 nan 0.000 0.426 174 M N 0.237 119.837 119.600 0.001 0.000 2.229 174 M HA -0.146 4.334 4.480 -0.001 0.000 0.264 174 M C 1.783 178.090 176.300 0.012 0.000 1.063 174 M CA 1.504 56.816 55.300 0.020 0.000 1.114 174 M CB 0.003 32.629 32.600 0.044 0.000 1.387 174 M HN 0.148 nan 8.290 nan 0.000 0.420 175 E N -0.165 120.046 120.200 0.019 0.000 2.086 175 E HA -0.165 4.184 4.350 -0.001 0.000 0.190 175 E C 1.850 178.444 176.600 -0.010 0.000 0.975 175 E CA 1.298 57.715 56.400 0.028 0.000 0.813 175 E CB -0.290 29.461 29.700 0.085 0.000 0.768 175 E HN 0.705 nan 8.360 nan 0.000 0.457 176 Q N 0.222 119.978 119.800 -0.073 0.000 2.135 176 Q HA -0.136 4.204 4.340 -0.001 0.000 0.204 176 Q C 2.414 178.372 176.000 -0.071 0.000 0.981 176 Q CA 1.700 57.436 55.803 -0.111 0.000 0.856 176 Q CB -0.114 28.482 28.738 -0.237 0.000 0.902 176 Q HN 0.354 nan 8.270 nan 0.000 0.425 177 I N -0.026 120.526 120.570 -0.031 0.000 2.286 177 I HA -0.227 3.942 4.170 -0.001 0.000 0.245 177 I C 2.471 178.630 176.117 0.071 0.000 1.104 177 I CA 0.820 62.150 61.300 0.051 0.000 1.397 177 I CB -0.078 37.962 38.000 0.068 0.000 1.072 177 I HN 0.061 nan 8.210 nan 0.000 0.417 178 R N 1.534 122.052 120.500 0.031 0.000 2.115 178 R HA -0.138 4.201 4.340 -0.001 0.000 0.226 178 R C 2.252 178.554 176.300 0.002 0.000 1.100 178 R CA 1.457 57.574 56.100 0.029 0.000 0.980 178 R CB -0.517 29.791 30.300 0.013 0.000 0.875 178 R HN 0.236 nan 8.270 nan 0.000 0.445 179 R N 0.010 120.497 120.500 -0.022 0.000 2.075 179 R HA -0.111 4.229 4.340 -0.001 0.000 0.232 179 R C 1.760 178.011 176.300 -0.082 0.000 1.126 179 R CA 1.854 57.932 56.100 -0.036 0.000 0.963 179 R CB -0.298 29.985 30.300 -0.028 0.000 0.858 179 R HN 0.216 nan 8.270 nan 0.000 0.435 180 E N -0.253 119.856 120.200 -0.152 0.000 2.347 180 E HA -0.096 4.253 4.350 -0.001 0.000 0.196 180 E C -0.546 175.757 176.600 -0.494 0.000 1.008 180 E CA 0.997 57.193 56.400 -0.339 0.000 0.852 180 E CB 0.190 29.614 29.700 -0.461 0.000 0.783 180 E HN 0.576 nan 8.360 nan 0.000 0.505 181 H N -1.558 117.502 119.070 -0.018 0.000 2.596 181 H HA 0.192 4.747 4.556 -0.001 0.000 0.240 181 H C -2.102 173.213 175.328 -0.021 0.000 1.406 181 H CA -1.541 54.496 56.048 -0.018 0.000 1.504 181 H CB 1.473 31.222 29.762 -0.021 0.000 1.688 181 H HN 0.057 nan 8.280 nan 0.000 0.546 182 P HA -0.116 nan 4.420 nan 0.000 0.222 182 P C 0.582 177.899 177.300 0.028 0.000 1.147 182 P CA 1.129 64.250 63.100 0.035 0.000 0.790 182 P CB 0.527 32.238 31.700 0.019 0.000 0.780 183 D N -1.616 118.806 120.400 0.036 0.000 2.423 183 D HA 0.074 4.713 4.640 -0.001 0.000 0.208 183 D C 0.762 177.056 176.300 -0.011 0.000 1.068 183 D CA -0.197 53.810 54.000 0.012 0.000 0.860 183 D CB -0.104 40.705 40.800 0.015 0.000 0.992 183 D HN 0.117 nan 8.370 nan 0.000 0.504 184 L N 2.237 123.454 121.223 -0.009 0.000 2.540 184 L HA -0.019 4.321 4.340 -0.001 0.000 0.276 184 L C -0.120 176.692 176.870 -0.096 0.000 1.212 184 L CA 0.092 54.893 54.840 -0.065 0.000 0.893 184 L CB 0.714 42.718 42.059 -0.092 0.000 1.138 184 L HN -0.295 nan 8.230 nan 0.000 0.491 185 V N 6.444 126.270 119.914 -0.147 0.000 2.637 185 V HA 0.116 4.236 4.120 -0.001 0.000 0.296 185 V C 0.076 175.957 176.094 -0.355 0.000 1.046 185 V CA -0.186 61.953 62.300 -0.268 0.000 1.066 185 V CB 1.118 32.736 31.823 -0.343 0.000 0.968 185 V HN 0.589 nan 8.190 nan 0.000 0.483 186 L N 6.741 127.736 121.223 -0.381 0.000 2.529 186 L HA 0.460 4.800 4.340 -0.001 0.000 0.258 186 L C -1.107 175.665 176.870 -0.164 0.000 1.032 186 L CA -0.338 54.370 54.840 -0.221 0.000 0.899 186 L CB 0.895 42.896 42.059 -0.096 0.000 1.174 186 L HN 0.501 nan 8.230 nan 0.000 0.458 187 Y N 2.206 122.520 120.300 0.023 0.000 2.436 187 Y HA 0.284 4.833 4.550 -0.001 0.000 0.343 187 Y C 1.015 176.934 175.900 0.032 0.000 1.008 187 Y CA -0.364 57.753 58.100 0.027 0.000 1.241 187 Y CB 0.337 38.778 38.460 -0.032 0.000 1.153 187 Y HN 0.581 nan 8.280 nan 0.000 0.521 188 N N 1.458 120.298 118.700 0.234 0.000 2.458 188 N HA 0.144 4.884 4.740 -0.001 0.000 0.258 188 N C 0.986 176.599 175.510 0.171 0.000 1.219 188 N CA 0.830 54.004 53.050 0.207 0.000 0.902 188 N CB 0.770 39.410 38.487 0.255 0.000 1.076 188 N HN 0.860 nan 8.380 nan 0.000 0.455 189 G N 1.501 110.348 108.800 0.079 0.000 2.781 189 G HA2 0.009 3.969 3.960 -0.001 0.000 0.208 189 G HA3 0.009 3.969 3.960 -0.001 0.000 0.208 189 G C -0.595 174.210 174.900 -0.160 0.000 1.099 189 G CA 0.056 45.092 45.100 -0.106 0.000 0.776 189 G HN 0.514 nan 8.290 nan 0.000 0.532 190 Y N 2.054 122.404 120.300 0.084 0.000 2.385 190 Y HA 0.331 4.880 4.550 -0.001 0.000 0.341 190 Y C 0.522 176.503 175.900 0.135 0.000 0.965 190 Y CA -1.460 56.688 58.100 0.080 0.000 1.180 190 Y CB 1.601 40.111 38.460 0.084 0.000 1.139 190 Y HN -0.009 nan 8.280 nan 0.000 0.502 191 D N 0.929 121.478 120.400 0.249 0.000 2.310 191 D HA -0.149 4.490 4.640 -0.001 0.000 0.212 191 D C 1.550 178.068 176.300 0.364 0.000 0.965 191 D CA 0.984 55.128 54.000 0.239 0.000 0.879 191 D CB 0.200 41.056 40.800 0.093 0.000 0.921 191 D HN 0.677 nan 8.370 nan 0.000 0.510 192 E N 0.766 121.135 120.200 0.282 0.000 2.479 192 E HA -0.031 4.319 4.350 -0.001 0.000 0.193 192 E C 1.425 178.141 176.600 0.192 0.000 1.049 192 E CA 0.168 56.692 56.400 0.207 0.000 0.870 192 E CB -0.138 29.635 29.700 0.122 0.000 0.944 192 E HN 0.469 nan 8.360 nan 0.000 0.492 193 I N -3.639 117.081 120.570 0.250 0.000 3.621 193 I HA 0.326 4.495 4.170 -0.001 0.000 0.325 193 I C 0.873 177.139 176.117 0.248 0.000 1.554 193 I CA -0.724 60.697 61.300 0.203 0.000 1.053 193 I CB -0.284 37.800 38.000 0.140 0.000 1.302 193 I HN -0.255 nan 8.210 nan 0.000 0.518 194 F N 3.023 123.085 119.950 0.186 0.000 2.065 194 F HA -0.180 4.346 4.527 -0.001 0.000 0.298 194 F C 2.489 178.372 175.800 0.137 0.000 1.112 194 F CA 2.460 60.579 58.000 0.199 0.000 1.212 194 F CB -0.165 39.033 39.000 0.330 0.000 0.975 194 F HN 0.253 nan 8.300 nan 0.000 0.476 195 A N -0.293 122.612 122.820 0.143 0.000 1.859 195 A HA -0.247 4.073 4.320 -0.001 0.000 0.217 195 A C 2.372 179.929 177.584 -0.045 0.000 1.198 195 A CA 2.543 54.581 52.037 0.003 0.000 0.629 195 A CB -1.491 17.552 19.000 0.071 0.000 0.830 195 A HN 0.458 nan 8.150 nan 0.000 0.446 196 S N -0.502 115.206 115.700 0.014 0.000 2.402 196 S HA -0.108 4.362 4.470 -0.001 0.000 0.233 196 S C 1.952 176.548 174.600 -0.007 0.000 1.030 196 S CA 1.250 59.458 58.200 0.012 0.000 1.003 196 S CB -0.628 62.596 63.200 0.040 0.000 0.813 196 S HN 0.823 nan 8.310 nan 0.000 0.477 197 G N 0.928 109.715 108.800 -0.021 0.000 2.464 197 G HA2 0.022 3.982 3.960 -0.001 0.000 0.217 197 G HA3 0.022 3.982 3.960 -0.001 0.000 0.217 197 G C 1.298 176.136 174.900 -0.104 0.000 1.138 197 G CA 0.168 45.249 45.100 -0.031 0.000 0.793 197 G HN 0.424 nan 8.290 nan 0.000 0.539 198 L N -0.323 120.775 121.223 -0.208 0.000 2.072 198 L HA 0.059 4.398 4.340 -0.001 0.000 0.205 198 L C 2.609 179.416 176.870 -0.105 0.000 1.079 198 L CA 0.337 55.049 54.840 -0.214 0.000 0.752 198 L CB -0.387 41.480 42.059 -0.320 0.000 0.906 198 L HN 0.193 nan 8.230 nan 0.000 0.436 199 L N 0.421 121.597 121.223 -0.077 0.000 2.079 199 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 199 L C 2.486 179.345 176.870 -0.019 0.000 1.081 199 L CA 1.980 56.798 54.840 -0.037 0.000 0.752 199 L CB -0.612 41.434 42.059 -0.021 0.000 0.896 199 L HN 0.171 nan 8.230 nan 0.000 0.433 200 A N -2.011 120.801 122.820 -0.013 0.000 2.168 200 A HA 0.372 4.691 4.320 -0.001 0.000 0.215 200 A C 1.851 179.438 177.584 0.005 0.000 1.152 200 A CA 1.204 53.247 52.037 0.010 0.000 0.716 200 A CB -0.501 18.516 19.000 0.029 0.000 0.794 200 A HN 0.673 nan 8.150 nan 0.000 0.465 201 G N -1.856 106.934 108.800 -0.016 0.000 4.077 201 G HA2 0.290 4.250 3.960 -0.001 0.000 0.199 201 G HA3 0.290 4.250 3.960 -0.001 0.000 0.199 201 G C 0.580 175.458 174.900 -0.036 0.000 1.302 201 G CA -0.050 45.041 45.100 -0.016 0.000 0.918 201 G HN 1.442 nan 8.290 nan 0.000 0.369 202 A N 1.599 124.393 122.820 -0.043 0.000 2.600 202 A HA 0.373 4.693 4.320 -0.001 0.000 0.244 202 A C 1.107 178.641 177.584 -0.083 0.000 1.016 202 A CA 1.697 53.698 52.037 -0.060 0.000 0.778 202 A CB -0.011 18.951 19.000 -0.064 0.000 0.920 202 A HN 0.985 nan 8.150 nan 0.000 0.513 203 D N 1.256 121.615 120.400 -0.068 0.000 2.398 203 D HA 0.375 5.015 4.640 -0.001 0.000 0.210 203 D C 0.563 176.867 176.300 0.007 0.000 1.094 203 D CA 0.646 54.618 54.000 -0.047 0.000 0.839 203 D CB 0.070 40.841 40.800 -0.049 0.000 0.963 203 D HN 0.716 nan 8.370 nan 0.000 0.506 204 G N -1.621 107.207 108.800 0.048 0.000 2.788 204 G HA2 0.662 4.621 3.960 -0.001 0.000 0.293 204 G HA3 0.662 4.621 3.960 -0.001 0.000 0.293 204 G C -1.027 174.135 174.900 0.438 0.000 1.392 204 G CA -0.551 44.702 45.100 0.254 0.000 0.810 204 G HN 0.374 nan 8.290 nan 0.000 0.508 205 G N -1.034 108.137 108.800 0.617 0.000 2.759 205 G HA2 0.568 4.528 3.960 -0.001 0.000 0.297 205 G HA3 0.568 4.528 3.960 -0.001 0.000 0.297 205 G C -1.672 173.391 174.900 0.271 0.000 1.434 205 G CA -0.503 44.955 45.100 0.596 0.000 0.980 205 G HN 0.622 nan 8.290 nan 0.000 0.531 206 I N 1.322 121.853 120.570 -0.065 0.000 2.478 206 I HA 0.699 4.869 4.170 -0.001 0.000 0.287 206 I C 0.315 176.025 176.117 -0.678 0.000 1.042 206 I CA -0.516 60.508 61.300 -0.461 0.000 1.067 206 I CB 2.301 39.809 38.000 -0.821 0.000 1.233 206 I HN 0.785 nan 8.210 nan 0.000 0.431 207 G N 2.188 110.312 108.800 -1.125 0.000 2.677 207 G HA2 0.352 4.312 3.960 -0.001 0.000 0.291 207 G HA3 0.352 4.312 3.960 -0.001 0.000 0.291 207 G C 0.211 174.538 174.900 -0.955 0.000 1.435 207 G CA 0.001 44.378 45.100 -1.204 0.000 0.826 207 G HN 0.549 nan 8.290 nan 0.000 0.491 208 S N -1.310 114.080 115.700 -0.517 0.000 2.425 208 S HA -0.088 4.382 4.470 -0.001 0.000 0.225 208 S C 2.184 176.688 174.600 -0.160 0.000 1.024 208 S CA 1.990 60.045 58.200 -0.240 0.000 0.951 208 S CB -0.456 62.739 63.200 -0.009 0.000 0.796 208 S HN 1.157 nan 8.310 nan 0.000 0.498 209 T N -1.544 112.906 114.554 -0.173 0.000 3.055 209 T HA 0.047 4.397 4.350 -0.001 0.000 0.265 209 T C 1.376 176.151 174.700 0.124 0.000 1.111 209 T CA 0.340 62.452 62.100 0.021 0.000 1.118 209 T CB -0.708 68.234 68.868 0.123 0.000 0.909 209 T HN 0.386 nan 8.240 nan 0.000 0.501 210 Y N 2.496 122.665 120.300 -0.219 0.000 2.497 210 Y HA 0.111 4.660 4.550 -0.001 0.000 0.292 210 Y C 2.263 178.117 175.900 -0.075 0.000 1.137 210 Y CA -0.721 57.261 58.100 -0.198 0.000 1.285 210 Y CB -1.247 37.028 38.460 -0.309 0.000 0.991 210 Y HN 0.341 nan 8.280 nan 0.000 0.556 211 N N 0.852 119.618 118.700 0.110 0.000 2.289 211 N HA -0.109 4.631 4.740 -0.001 0.000 0.184 211 N C 1.631 177.290 175.510 0.248 0.000 1.016 211 N CA 1.704 54.840 53.050 0.144 0.000 0.872 211 N CB -0.104 38.438 38.487 0.091 0.000 0.973 211 N HN 0.571 nan 8.380 nan 0.000 0.433 212 I N -2.402 118.282 120.570 0.190 0.000 4.018 212 I HA 0.291 4.460 4.170 -0.001 0.000 0.337 212 I C 0.764 176.905 176.117 0.038 0.000 1.327 212 I CA 0.030 61.473 61.300 0.238 0.000 1.100 212 I CB 0.164 38.278 38.000 0.190 0.000 1.025 212 I HN -0.092 nan 8.210 nan 0.000 0.396 213 M N -1.183 118.283 119.600 -0.224 0.000 5.437 213 M HA 0.467 4.946 4.480 -0.001 0.000 0.649 213 M C 0.683 176.545 176.300 -0.730 0.000 2.349 213 M CA -0.097 54.602 55.300 -1.002 0.000 0.357 213 M CB -0.445 31.721 32.600 -0.723 0.000 1.462 213 M HN -0.097 nan 8.290 nan 0.000 0.690 214 G N 1.353 109.984 108.800 -0.283 0.000 2.479 214 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.220 214 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.220 214 G C 0.894 175.696 174.900 -0.163 0.000 1.115 214 G CA 1.352 46.354 45.100 -0.163 0.000 0.757 214 G HN 0.943 nan 8.290 nan 0.000 0.560 215 W N 1.118 122.380 121.300 -0.065 0.000 2.358 215 W HA 0.032 4.692 4.660 -0.000 0.000 0.303 215 W C 2.405 178.867 176.519 -0.095 0.000 1.208 215 W CA 0.821 58.121 57.345 -0.075 0.000 1.274 215 W CB -0.501 28.917 29.460 -0.070 0.000 1.138 215 W HN 0.029 nan 8.180 nan 0.000 0.515 216 R N -0.253 119.793 120.500 -0.757 0.000 2.096 216 R HA -0.229 4.110 4.340 -0.001 0.000 0.240 216 R C 2.197 178.220 176.300 -0.462 0.000 1.139 216 R CA 2.378 58.149 56.100 -0.549 0.000 0.952 216 R CB -1.287 28.547 30.300 -0.776 0.000 0.854 216 R HN 0.289 nan 8.270 nan 0.000 0.436 217 Y N 1.040 121.068 120.300 -0.454 0.000 2.181 217 Y HA -0.201 4.349 4.550 -0.001 0.000 0.288 217 Y C 2.704 178.463 175.900 -0.235 0.000 1.146 217 Y CA 1.155 58.925 58.100 -0.550 0.000 1.164 217 Y CB -0.270 37.450 38.460 -1.232 0.000 0.982 217 Y HN 0.045 nan 8.280 nan 0.000 0.515 218 Q N -0.523 119.243 119.800 -0.057 0.000 2.226 218 Q HA -0.110 4.229 4.340 -0.001 0.000 0.204 218 Q C 2.524 178.563 176.000 0.066 0.000 0.975 218 Q CA 1.339 57.163 55.803 0.035 0.000 0.866 218 Q CB -0.731 28.027 28.738 0.034 0.000 0.915 218 Q HN 0.625 nan 8.270 nan 0.000 0.440 219 G N 0.492 109.316 108.800 0.040 0.000 2.421 219 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.217 219 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.217 219 G C 1.550 176.484 174.900 0.056 0.000 1.143 219 G CA 0.113 45.242 45.100 0.048 0.000 0.784 219 G HN 0.241 nan 8.290 nan 0.000 0.541 220 I N 0.414 121.032 120.570 0.080 0.000 2.179 220 I HA -0.170 4.000 4.170 -0.001 0.000 0.242 220 I C 2.795 178.989 176.117 0.129 0.000 1.088 220 I CA 0.565 61.944 61.300 0.132 0.000 1.357 220 I CB -0.176 37.983 38.000 0.265 0.000 1.051 220 I HN 0.017 nan 8.210 nan 0.000 0.409 221 V N 1.027 121.051 119.914 0.183 0.000 2.282 221 V HA -0.380 3.739 4.120 -0.001 0.000 0.249 221 V C 2.480 178.612 176.094 0.063 0.000 1.057 221 V CA 2.307 64.674 62.300 0.111 0.000 1.032 221 V CB -0.740 31.166 31.823 0.138 0.000 0.645 221 V HN 0.441 nan 8.190 nan 0.000 0.447 222 K N 0.187 120.626 120.400 0.065 0.000 1.967 222 K HA -0.164 4.155 4.320 -0.001 0.000 0.212 222 K C 2.295 178.915 176.600 0.034 0.000 1.044 222 K CA 1.587 57.900 56.287 0.044 0.000 0.942 222 K CB -0.589 31.937 32.500 0.045 0.000 0.726 222 K HN 0.328 nan 8.250 nan 0.000 0.440 223 A N 1.529 124.370 122.820 0.035 0.000 1.944 223 A HA -0.259 4.060 4.320 -0.001 0.000 0.222 223 A C 2.229 179.825 177.584 0.020 0.000 1.237 223 A CA 2.172 54.225 52.037 0.026 0.000 0.668 223 A CB -1.036 17.980 19.000 0.027 0.000 0.830 223 A HN 0.444 nan 8.150 nan 0.000 0.471 224 L N -1.513 119.722 121.223 0.021 0.000 2.027 224 L HA -0.157 4.182 4.340 -0.001 0.000 0.206 224 L C 2.691 179.565 176.870 0.006 0.000 1.074 224 L CA 1.776 56.621 54.840 0.008 0.000 0.745 224 L CB -0.399 41.657 42.059 -0.005 0.000 0.898 224 L HN 0.386 nan 8.230 nan 0.000 0.433 225 K N 0.018 120.424 120.400 0.010 0.000 2.147 225 K HA -0.190 4.130 4.320 -0.001 0.000 0.205 225 K C 1.795 178.400 176.600 0.009 0.000 1.049 225 K CA 1.268 57.560 56.287 0.009 0.000 0.936 225 K CB 0.082 32.590 32.500 0.014 0.000 0.722 225 K HN 0.328 nan 8.250 nan 0.000 0.446 226 E N -1.081 119.126 120.200 0.011 0.000 2.435 226 E HA -0.015 4.335 4.350 -0.001 0.000 0.195 226 E C 0.712 177.317 176.600 0.008 0.000 1.029 226 E CA 0.485 56.891 56.400 0.010 0.000 0.865 226 E CB 0.410 30.117 29.700 0.012 0.000 0.833 226 E HN 0.469 nan 8.360 nan 0.000 0.510 227 G N 2.204 111.008 108.800 0.007 0.000 2.132 227 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.228 227 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.228 227 G C -0.241 174.663 174.900 0.007 0.000 1.000 227 G CA 0.182 45.285 45.100 0.005 0.000 0.693 227 G HN 0.283 nan 8.290 nan 0.000 0.515 228 D N 0.236 120.641 120.400 0.009 0.000 2.483 228 D HA 0.439 5.079 4.640 -0.001 0.000 0.220 228 D C 1.596 177.902 176.300 0.010 0.000 1.173 228 D CA -0.603 53.403 54.000 0.010 0.000 0.964 228 D CB -0.140 40.667 40.800 0.012 0.000 1.046 228 D HN 0.224 nan 8.370 nan 0.000 0.517 229 I N 2.247 122.822 120.570 0.008 0.000 2.315 229 I HA -0.230 3.939 4.170 -0.001 0.000 0.248 229 I C 2.242 178.364 176.117 0.009 0.000 1.117 229 I CA 0.777 62.082 61.300 0.008 0.000 1.404 229 I CB 0.052 38.055 38.000 0.006 0.000 1.071 229 I HN 0.362 nan 8.210 nan 0.000 0.419 230 Q N 0.173 119.978 119.800 0.009 0.000 2.124 230 Q HA -0.178 4.162 4.340 -0.001 0.000 0.202 230 Q C 2.106 178.111 176.000 0.009 0.000 0.977 230 Q CA 2.255 58.063 55.803 0.008 0.000 0.850 230 Q CB -0.215 28.527 28.738 0.008 0.000 0.901 230 Q HN 0.413 nan 8.270 nan 0.000 0.429 231 T N -0.158 114.403 114.554 0.011 0.000 2.851 231 T HA 0.018 4.368 4.350 -0.001 0.000 0.262 231 T C 1.746 176.451 174.700 0.010 0.000 1.043 231 T CA 0.899 63.005 62.100 0.011 0.000 1.140 231 T CB -0.556 68.321 68.868 0.014 0.000 0.872 231 T HN 0.427 nan 8.240 nan 0.000 0.446 232 A N 1.596 124.425 122.820 0.015 0.000 1.915 232 A HA -0.322 3.998 4.320 -0.001 0.000 0.220 232 A C 2.257 179.852 177.584 0.018 0.000 1.198 232 A CA 2.308 54.359 52.037 0.022 0.000 0.647 232 A CB -0.975 18.039 19.000 0.024 0.000 0.825 232 A HN 0.519 nan 8.150 nan 0.000 0.456 233 Q N -0.955 118.854 119.800 0.015 0.000 2.030 233 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 233 Q C 2.318 178.321 176.000 0.005 0.000 0.986 233 Q CA 2.229 58.040 55.803 0.013 0.000 0.843 233 Q CB -0.175 28.570 28.738 0.011 0.000 0.904 233 Q HN 0.702 nan 8.270 nan 0.000 0.420 234 K N 0.214 120.615 120.400 0.002 0.000 2.057 234 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 234 K C 2.030 178.618 176.600 -0.019 0.000 1.049 234 K CA 1.037 57.322 56.287 -0.003 0.000 0.931 234 K CB -0.117 32.384 32.500 0.002 0.000 0.714 234 K HN 0.192 nan 8.250 nan 0.000 0.440 235 L N 0.673 121.877 121.223 -0.031 0.000 1.989 235 L HA -0.237 4.102 4.340 -0.001 0.000 0.211 235 L C 2.777 179.578 176.870 -0.115 0.000 1.071 235 L CA 1.481 56.271 54.840 -0.083 0.000 0.749 235 L CB -0.521 41.485 42.059 -0.088 0.000 0.890 235 L HN 0.260 nan 8.230 nan 0.000 0.431 236 Q N -0.397 119.370 119.800 -0.056 0.000 2.170 236 Q HA -0.169 4.171 4.340 -0.001 0.000 0.203 236 Q C 2.016 178.009 176.000 -0.012 0.000 0.976 236 Q CA 2.149 57.941 55.803 -0.019 0.000 0.858 236 Q CB -0.257 28.513 28.738 0.054 0.000 0.907 236 Q HN 0.347 nan 8.270 nan 0.000 0.433 237 T N 0.529 115.076 114.554 -0.011 0.000 2.857 237 T HA -0.051 4.298 4.350 -0.001 0.000 0.266 237 T C 1.213 175.906 174.700 -0.012 0.000 1.048 237 T CA 1.115 63.214 62.100 -0.002 0.000 1.139 237 T CB -0.028 68.842 68.868 0.003 0.000 0.874 237 T HN 0.280 nan 8.240 nan 0.000 0.455 238 E N 0.753 120.933 120.200 -0.033 0.000 2.046 238 E HA -0.033 4.317 4.350 -0.001 0.000 0.190 238 E C 2.579 179.142 176.600 -0.061 0.000 0.982 238 E CA 0.506 56.883 56.400 -0.038 0.000 0.800 238 E CB -0.795 28.881 29.700 -0.040 0.000 0.756 238 E HN 0.443 nan 8.360 nan 0.000 0.449 239 C N 1.529 120.753 119.300 -0.127 0.000 2.391 239 C HA -0.158 4.302 4.460 -0.001 0.000 0.276 239 C C 2.404 177.393 174.990 -0.002 0.000 1.217 239 C CA 0.879 59.817 59.018 -0.132 0.000 1.766 239 C CB -1.368 26.207 27.740 -0.275 0.000 2.046 239 C HN 0.501 nan 8.230 nan 0.000 0.475 240 N N -0.032 118.676 118.700 0.013 0.000 2.244 240 N HA -0.107 4.633 4.740 -0.001 0.000 0.183 240 N C 1.739 177.266 175.510 0.027 0.000 1.016 240 N CA 0.753 53.825 53.050 0.037 0.000 0.866 240 N CB -0.139 38.372 38.487 0.039 0.000 0.980 240 N HN 0.619 nan 8.380 nan 0.000 0.430 241 K N 0.748 121.158 120.400 0.017 0.000 2.097 241 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 241 K C 1.980 178.595 176.600 0.025 0.000 1.049 241 K CA 0.864 57.163 56.287 0.020 0.000 0.933 241 K CB 0.011 32.521 32.500 0.017 0.000 0.717 241 K HN 0.027 nan 8.250 nan 0.000 0.442 242 V N 1.457 121.387 119.914 0.026 0.000 2.379 242 V HA -0.193 3.927 4.120 -0.001 0.000 0.245 242 V C 2.116 178.230 176.094 0.033 0.000 1.044 242 V CA 1.391 63.711 62.300 0.034 0.000 1.036 242 V CB -0.304 31.541 31.823 0.035 0.000 0.664 242 V HN 0.229 nan 8.190 nan 0.000 0.453 243 I N 0.301 120.895 120.570 0.041 0.000 2.286 243 I HA -0.235 3.935 4.170 -0.001 0.000 0.248 243 I C 2.245 178.370 176.117 0.014 0.000 1.115 243 I CA 1.449 62.771 61.300 0.038 0.000 1.392 243 I CB -0.513 37.524 38.000 0.061 0.000 1.065 243 I HN 0.307 nan 8.210 nan 0.000 0.418 244 D N 0.699 121.109 120.400 0.016 0.000 2.116 244 D HA -0.207 4.432 4.640 -0.001 0.000 0.193 244 D C 2.046 178.342 176.300 -0.008 0.000 0.998 244 D CA 1.261 55.265 54.000 0.007 0.000 0.836 244 D CB -0.431 40.379 40.800 0.017 0.000 0.951 244 D HN 0.147 nan 8.370 nan 0.000 0.449 245 L N 0.584 121.807 121.223 0.000 0.000 1.970 245 L HA -0.129 4.211 4.340 -0.001 0.000 0.212 245 L C 2.282 179.106 176.870 -0.076 0.000 1.071 245 L CA 1.479 56.309 54.840 -0.018 0.000 0.751 245 L CB -0.673 41.397 42.059 0.018 0.000 0.889 245 L HN 0.041 nan 8.230 nan 0.000 0.432 246 L N -1.342 119.855 121.223 -0.044 0.000 2.362 246 L HA -0.173 4.167 4.340 -0.001 0.000 0.219 246 L C 2.329 179.144 176.870 -0.093 0.000 1.134 246 L CA 0.722 55.526 54.840 -0.060 0.000 0.807 246 L CB -0.325 41.725 42.059 -0.014 0.000 0.927 246 L HN 0.297 nan 8.230 nan 0.000 0.447 247 I N -0.544 119.979 120.570 -0.079 0.000 2.406 247 I HA -0.221 3.949 4.170 -0.001 0.000 0.249 247 I C 2.397 178.441 176.117 -0.121 0.000 1.122 247 I CA 1.050 62.300 61.300 -0.084 0.000 1.431 247 I CB -0.092 37.879 38.000 -0.048 0.000 1.087 247 I HN 0.167 nan 8.210 nan 0.000 0.424 248 K N 0.265 120.566 120.400 -0.166 0.000 2.057 248 K HA -0.155 4.165 4.320 -0.001 0.000 0.207 248 K C 2.057 178.376 176.600 -0.468 0.000 1.049 248 K CA 2.072 58.204 56.287 -0.258 0.000 0.931 248 K CB -0.345 31.988 32.500 -0.277 0.000 0.714 248 K HN 0.447 nan 8.250 nan 0.000 0.440 249 T N -2.181 112.049 114.554 -0.541 0.000 3.043 249 T HA 0.180 4.529 4.350 -0.001 0.000 0.263 249 T C 0.850 175.434 174.700 -0.194 0.000 1.094 249 T CA 0.264 62.070 62.100 -0.491 0.000 1.127 249 T CB 0.185 68.829 68.868 -0.373 0.000 0.905 249 T HN 0.333 nan 8.240 nan 0.000 0.490 250 G N -0.063 108.644 108.800 -0.156 0.000 2.907 250 G HA2 -0.033 3.927 3.960 -0.001 0.000 0.686 250 G HA3 -0.033 3.927 3.960 -0.001 0.000 0.686 250 G C 0.131 174.956 174.900 -0.124 0.000 1.115 250 G CA -0.499 44.536 45.100 -0.107 0.000 0.760 250 G HN 0.245 nan 8.290 nan 0.000 0.620 251 V N 2.688 122.488 119.914 -0.190 0.000 2.379 251 V HA 0.065 4.185 4.120 -0.001 0.000 0.243 251 V C 2.592 178.667 176.094 -0.033 0.000 1.035 251 V CA 2.366 64.578 62.300 -0.147 0.000 1.035 251 V CB -0.767 30.933 31.823 -0.204 0.000 0.673 251 V HN 0.672 nan 8.190 nan 0.000 0.457 252 F N 1.816 121.694 119.950 -0.120 0.000 2.075 252 F HA -0.112 4.414 4.527 -0.001 0.000 0.297 252 F C 2.672 178.377 175.800 -0.159 0.000 1.113 252 F CA 1.692 59.584 58.000 -0.181 0.000 1.218 252 F CB -1.358 37.442 39.000 -0.333 0.000 0.984 252 F HN 0.192 nan 8.300 nan 0.000 0.472 253 R N 0.545 121.045 120.500 -0.000 0.000 2.073 253 R HA -0.033 4.306 4.340 -0.001 0.000 0.234 253 R C 2.485 178.785 176.300 0.001 0.000 1.134 253 R CA 1.477 57.569 56.100 -0.015 0.000 0.952 253 R CB -1.775 28.516 30.300 -0.016 0.000 0.850 253 R HN 0.271 nan 8.270 nan 0.000 0.433 254 G N 2.106 110.902 108.800 -0.006 0.000 2.556 254 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.220 254 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.220 254 G C 1.547 176.471 174.900 0.040 0.000 1.156 254 G CA 1.343 46.448 45.100 0.008 0.000 0.766 254 G HN 0.249 nan 8.290 nan 0.000 0.583 255 L N -0.396 120.854 121.223 0.045 0.000 2.131 255 L HA 0.050 4.390 4.340 -0.001 0.000 0.206 255 L C 2.975 179.870 176.870 0.041 0.000 1.087 255 L CA 0.979 55.855 54.840 0.059 0.000 0.767 255 L CB -0.231 41.869 42.059 0.070 0.000 0.917 255 L HN 0.163 nan 8.230 nan 0.000 0.441 256 K N -0.597 119.812 120.400 0.014 0.000 2.103 256 K HA -0.153 4.167 4.320 -0.001 0.000 0.207 256 K C 2.029 178.616 176.600 -0.023 0.000 1.048 256 K CA 1.859 58.135 56.287 -0.019 0.000 0.930 256 K CB -0.243 32.235 32.500 -0.038 0.000 0.716 256 K HN 0.321 nan 8.250 nan 0.000 0.444 257 T N 1.050 115.595 114.554 -0.015 0.000 2.643 257 T HA -0.123 4.227 4.350 -0.001 0.000 0.264 257 T C 2.057 176.775 174.700 0.030 0.000 1.045 257 T CA 1.498 63.574 62.100 -0.040 0.000 1.155 257 T CB -0.373 68.507 68.868 0.021 0.000 0.863 257 T HN -0.067 nan 8.240 nan 0.000 0.420 258 V N 1.888 121.889 119.914 0.145 0.000 2.278 258 V HA -0.208 3.912 4.120 -0.001 0.000 0.251 258 V C 2.553 178.726 176.094 0.132 0.000 1.062 258 V CA 1.671 64.103 62.300 0.220 0.000 1.038 258 V CB -0.915 31.014 31.823 0.176 0.000 0.646 258 V HN 0.413 nan 8.190 nan 0.000 0.447 259 L N -0.708 120.546 121.223 0.050 0.000 2.127 259 L HA -0.238 4.102 4.340 -0.001 0.000 0.211 259 L C 2.598 179.422 176.870 -0.077 0.000 1.089 259 L CA 1.903 56.717 54.840 -0.043 0.000 0.757 259 L CB -0.764 41.267 42.059 -0.047 0.000 0.899 259 L HN 0.535 nan 8.230 nan 0.000 0.434 260 H N -0.953 118.013 119.070 -0.173 0.000 2.357 260 H HA -0.211 4.345 4.556 -0.001 0.000 0.301 260 H C 2.183 177.386 175.328 -0.209 0.000 1.082 260 H CA 1.960 57.863 56.048 -0.242 0.000 1.342 260 H CB 0.118 29.660 29.762 -0.367 0.000 1.389 260 H HN 0.257 nan 8.280 nan 0.000 0.511 261 Y N 0.593 120.846 120.300 -0.078 0.000 2.242 261 Y HA -0.105 4.444 4.550 -0.001 0.000 0.291 261 Y C 2.539 178.361 175.900 -0.131 0.000 1.137 261 Y CA 0.846 58.874 58.100 -0.121 0.000 1.181 261 Y CB -0.266 38.189 38.460 -0.009 0.000 0.989 261 Y HN 0.181 nan 8.280 nan 0.000 0.527 262 M N 0.171 119.784 119.600 0.022 0.000 2.747 262 M HA -0.042 4.437 4.480 -0.001 0.000 0.221 262 M C -0.358 175.837 176.300 -0.174 0.000 1.107 262 M CA 0.870 56.126 55.300 -0.073 0.000 1.031 262 M CB -0.254 32.259 32.600 -0.145 0.000 1.727 262 M HN 0.099 nan 8.290 nan 0.000 0.517 263 D N -1.508 118.788 120.400 -0.174 0.000 3.041 263 D HA -0.145 4.495 4.640 -0.001 0.000 0.220 263 D C 0.712 176.901 176.300 -0.184 0.000 1.157 263 D CA 0.510 54.406 54.000 -0.174 0.000 0.876 263 D CB -1.490 39.243 40.800 -0.111 0.000 1.107 263 D HN 0.282 nan 8.370 nan 0.000 0.422 264 V N -1.241 118.534 119.914 -0.231 0.000 2.521 264 V HA 0.074 4.194 4.120 -0.001 0.000 0.239 264 V C 1.240 177.258 176.094 -0.126 0.000 1.053 264 V CA 0.576 62.738 62.300 -0.231 0.000 1.073 264 V CB 0.514 32.092 31.823 -0.408 0.000 0.746 264 V HN 0.068 nan 8.190 nan 0.000 0.476 265 V N 0.542 120.404 119.914 -0.086 0.000 2.483 265 V HA 0.329 4.449 4.120 -0.001 0.000 0.295 265 V C 1.040 177.188 176.094 0.091 0.000 1.035 265 V CA 0.169 62.456 62.300 -0.021 0.000 0.896 265 V CB 1.630 33.432 31.823 -0.034 0.000 0.986 265 V HN 0.344 nan 8.190 nan 0.000 0.447 266 S N 2.956 118.694 115.700 0.064 0.000 2.362 266 S HA 0.054 4.524 4.470 -0.001 0.000 0.221 266 S C 0.448 175.096 174.600 0.080 0.000 1.032 266 S CA 0.583 58.849 58.200 0.110 0.000 0.973 266 S CB 0.224 63.447 63.200 0.037 0.000 0.849 266 S HN 0.520 nan 8.310 nan 0.000 0.465 267 V N 3.427 123.326 119.914 -0.025 0.000 2.444 267 V HA 0.360 4.480 4.120 -0.001 0.000 0.294 267 V C -2.563 173.454 176.094 -0.127 0.000 1.022 267 V CA -1.685 60.545 62.300 -0.116 0.000 0.850 267 V CB 1.726 33.525 31.823 -0.040 0.000 0.992 267 V HN 0.125 nan 8.190 nan 0.000 0.426 268 P HA 0.305 nan 4.420 nan 0.000 0.227 268 P C -0.299 176.962 177.300 -0.066 0.000 1.801 268 P CA -0.076 62.930 63.100 -0.157 0.000 0.971 268 P CB 0.154 31.702 31.700 -0.252 0.000 1.653 269 L N 0.013 121.232 121.223 -0.006 0.000 2.334 269 L HA 0.332 4.671 4.340 -0.001 0.000 0.277 269 L C 0.476 177.437 176.870 0.151 0.000 1.075 269 L CA -0.662 54.212 54.840 0.057 0.000 0.804 269 L CB 1.154 43.252 42.059 0.065 0.000 1.174 269 L HN 0.054 nan 8.230 nan 0.000 0.438 270 C N 2.341 121.709 119.300 0.114 0.000 2.398 270 C HA 0.364 4.824 4.460 -0.001 0.000 0.364 270 C C 0.748 175.826 174.990 0.146 0.000 1.219 270 C CA -0.838 58.264 59.018 0.140 0.000 2.312 270 C CB 0.931 28.596 27.740 -0.126 0.000 2.428 270 C HN 0.723 nan 8.230 nan 0.000 0.564 271 R N 1.923 122.465 120.500 0.069 0.000 2.491 271 R HA 0.129 4.469 4.340 -0.001 0.000 0.283 271 R C 0.113 176.498 176.300 0.142 0.000 1.072 271 R CA -0.246 55.797 56.100 -0.095 0.000 1.048 271 R CB 0.460 30.550 30.300 -0.350 0.000 0.983 271 R HN 0.580 nan 8.270 nan 0.000 0.450 272 K N 3.295 123.723 120.400 0.048 0.000 2.561 272 K HA -0.038 4.282 4.320 -0.001 0.000 0.280 272 K C -1.492 175.119 176.600 0.019 0.000 0.975 272 K CA -0.591 55.724 56.287 0.048 0.000 1.024 272 K CB 0.319 32.821 32.500 0.004 0.000 0.883 272 K HN 0.464 nan 8.250 nan 0.000 0.496 273 P HA 0.081 nan 4.420 nan 0.000 0.257 273 P C -0.183 177.083 177.300 -0.055 0.000 1.281 273 P CA -0.182 62.881 63.100 -0.062 0.000 0.826 273 P CB 0.110 31.748 31.700 -0.102 0.000 1.237 274 F N 1.520 121.491 119.950 0.035 0.000 2.623 274 F HA 0.202 4.729 4.527 -0.000 0.000 0.386 274 F C 1.874 177.691 175.800 0.028 0.000 1.068 274 F CA 0.729 58.755 58.000 0.043 0.000 1.265 274 F CB -0.103 38.947 39.000 0.083 0.000 1.026 274 F HN -0.052 nan 8.300 nan 0.000 0.568 275 G N 3.949 112.873 108.800 0.207 0.000 2.528 275 G HA2 0.510 4.470 3.960 -0.001 0.000 0.289 275 G HA3 0.510 4.470 3.960 -0.001 0.000 0.289 275 G C -2.568 172.408 174.900 0.127 0.000 1.192 275 G CA -1.350 43.827 45.100 0.127 0.000 0.921 275 G HN 0.431 nan 8.290 nan 0.000 0.512 276 P HA 0.139 nan 4.420 nan 0.000 0.272 276 P C 0.248 177.591 177.300 0.071 0.000 1.230 276 P CA -0.333 62.805 63.100 0.065 0.000 0.788 276 P CB 0.998 32.726 31.700 0.046 0.000 0.949 277 V N 1.421 121.371 119.914 0.061 0.000 3.096 277 V HA -0.045 4.075 4.120 -0.001 0.000 0.306 277 V C 0.849 177.016 176.094 0.123 0.000 1.088 277 V CA 0.460 62.809 62.300 0.082 0.000 1.129 277 V CB 0.011 31.877 31.823 0.071 0.000 1.014 277 V HN 0.621 nan 8.190 nan 0.000 0.486 278 D N 1.251 121.775 120.400 0.207 0.000 2.304 278 D HA 0.144 4.784 4.640 -0.001 0.000 0.250 278 D C 1.149 177.556 176.300 0.178 0.000 1.107 278 D CA -0.092 54.038 54.000 0.216 0.000 0.885 278 D CB 0.908 41.895 40.800 0.313 0.000 1.192 278 D HN 0.575 nan 8.370 nan 0.000 0.436 279 E N 2.669 122.926 120.200 0.096 0.000 2.097 279 E HA -0.290 4.059 4.350 -0.001 0.000 0.196 279 E C 1.706 178.329 176.600 0.039 0.000 1.000 279 E CA 1.163 57.605 56.400 0.070 0.000 0.804 279 E CB -0.033 29.692 29.700 0.041 0.000 0.740 279 E HN 0.559 nan 8.360 nan 0.000 0.454 280 K N 0.257 120.633 120.400 -0.040 0.000 2.209 280 K HA -0.171 4.148 4.320 -0.001 0.000 0.204 280 K C 1.468 177.951 176.600 -0.195 0.000 1.048 280 K CA 1.388 57.578 56.287 -0.162 0.000 0.940 280 K CB -0.301 32.030 32.500 -0.281 0.000 0.729 280 K HN 0.099 nan 8.250 nan 0.000 0.451 281 Y N 1.082 121.409 120.300 0.046 0.000 2.529 281 Y HA 0.153 4.702 4.550 -0.001 0.000 0.290 281 Y C 1.655 177.598 175.900 0.072 0.000 1.177 281 Y CA 0.027 58.159 58.100 0.052 0.000 1.305 281 Y CB -0.001 38.491 38.460 0.053 0.000 1.047 281 Y HN -0.037 nan 8.280 nan 0.000 0.522 282 L N 0.365 121.707 121.223 0.197 0.000 1.994 282 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 282 L C -0.233 176.706 176.870 0.116 0.000 1.071 282 L CA 1.127 56.089 54.840 0.204 0.000 0.745 282 L CB -1.709 40.464 42.059 0.191 0.000 0.892 282 L HN 0.122 nan 8.230 nan 0.000 0.431 283 P HA -0.245 nan 4.420 nan 0.000 0.218 283 P C 1.192 178.491 177.300 -0.001 0.000 1.165 283 P CA 1.750 64.851 63.100 0.002 0.000 0.922 283 P CB -0.022 31.680 31.700 0.004 0.000 0.794 284 E N -1.065 119.168 120.200 0.055 0.000 2.152 284 E HA -0.069 4.281 4.350 -0.001 0.000 0.192 284 E C 2.248 178.894 176.600 0.075 0.000 0.983 284 E CA 0.570 57.011 56.400 0.068 0.000 0.818 284 E CB -0.542 29.231 29.700 0.121 0.000 0.758 284 E HN 0.200 nan 8.360 nan 0.000 0.467 285 L N 1.162 122.459 121.223 0.124 0.000 2.027 285 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 285 L C 2.596 179.526 176.870 0.100 0.000 1.074 285 L CA 1.289 56.230 54.840 0.168 0.000 0.745 285 L CB -0.290 41.929 42.059 0.265 0.000 0.898 285 L HN 0.035 nan 8.230 nan 0.000 0.433 286 K N 0.512 120.833 120.400 -0.131 0.000 2.034 286 K HA -0.276 4.044 4.320 -0.001 0.000 0.214 286 K C 2.033 178.448 176.600 -0.308 0.000 1.051 286 K CA 1.958 57.794 56.287 -0.752 0.000 0.931 286 K CB -0.302 31.698 32.500 -0.833 0.000 0.715 286 K HN 0.261 nan 8.250 nan 0.000 0.446 287 A N 0.957 123.690 122.820 -0.146 0.000 1.978 287 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 287 A C 2.092 179.668 177.584 -0.012 0.000 1.170 287 A CA 1.560 53.556 52.037 -0.067 0.000 0.636 287 A CB -0.662 18.321 19.000 -0.028 0.000 0.810 287 A HN 0.459 nan 8.150 nan 0.000 0.448 288 L N -0.258 120.978 121.223 0.022 0.000 2.027 288 L HA -0.019 4.321 4.340 -0.001 0.000 0.206 288 L C 2.659 179.583 176.870 0.091 0.000 1.074 288 L CA 2.151 57.030 54.840 0.066 0.000 0.745 288 L CB -1.054 41.057 42.059 0.087 0.000 0.898 288 L HN 0.343 nan 8.230 nan 0.000 0.433 289 A N -0.805 122.075 122.820 0.099 0.000 1.869 289 A HA -0.349 3.971 4.320 -0.001 0.000 0.218 289 A C 2.226 179.868 177.584 0.096 0.000 1.203 289 A CA 2.327 54.443 52.037 0.132 0.000 0.638 289 A CB -0.882 18.225 19.000 0.178 0.000 0.831 289 A HN 0.648 nan 8.150 nan 0.000 0.450 290 Q N -1.153 118.667 119.800 0.033 0.000 2.045 290 Q HA -0.293 4.046 4.340 -0.001 0.000 0.206 290 Q C 2.397 178.425 176.000 0.047 0.000 0.991 290 Q CA 2.149 57.966 55.803 0.023 0.000 0.851 290 Q CB -0.267 28.459 28.738 -0.019 0.000 0.911 290 Q HN 0.860 nan 8.270 nan 0.000 0.418 291 Q N 0.474 120.305 119.800 0.051 0.000 2.082 291 Q HA -0.252 4.087 4.340 -0.001 0.000 0.211 291 Q C 1.912 177.981 176.000 0.114 0.000 1.002 291 Q CA 1.776 57.622 55.803 0.071 0.000 0.868 291 Q CB -0.255 28.525 28.738 0.070 0.000 0.931 291 Q HN 0.435 nan 8.270 nan 0.000 0.414 292 L N -0.466 120.857 121.223 0.166 0.000 2.179 292 L HA -0.096 4.244 4.340 -0.001 0.000 0.208 292 L C 2.603 179.610 176.870 0.229 0.000 1.096 292 L CA 0.624 55.637 54.840 0.289 0.000 0.779 292 L CB -0.168 42.116 42.059 0.375 0.000 0.922 292 L HN 0.426 nan 8.230 nan 0.000 0.443 293 M N -0.897 118.796 119.600 0.155 0.000 2.108 293 M HA -0.277 4.203 4.480 -0.001 0.000 0.261 293 M C 2.293 178.591 176.300 -0.004 0.000 1.066 293 M CA 1.790 57.144 55.300 0.090 0.000 1.107 293 M CB -0.246 32.402 32.600 0.080 0.000 1.356 293 M HN 0.190 nan 8.290 nan 0.000 0.406 294 Q N 0.791 120.596 119.800 0.008 0.000 2.016 294 Q HA -0.043 4.297 4.340 -0.001 0.000 0.200 294 Q C 1.009 176.969 176.000 -0.067 0.000 0.978 294 Q CA 1.281 57.070 55.803 -0.024 0.000 0.833 294 Q CB 0.011 28.749 28.738 0.000 0.000 0.895 294 Q HN 0.347 nan 8.270 nan 0.000 0.427 295 E N 0.000 120.187 120.200 -0.022 0.000 2.725 295 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 295 E CA 0.000 56.384 56.400 -0.027 0.000 0.976 295 E CB 0.000 29.793 29.700 0.155 0.000 0.812 295 E HN 0.000 nan 8.360 nan 0.000 0.440