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 2w8h_1_B DATA FIRST_RESID 24 DATA SEQUENCE IPGQGLNSLR KNVVELPDSD YDLDKLVNVY PMTPGLIDQL RPEPVIARSN DATA SEQUENCE PQLDNLLKSY EYRIGVGDVL MVTVWDHPEL TTPAGQYRSA SDTGNWVNSD DATA SEQUENCE GTIFYPYIGK VQVAGKTVSQ VRQDITSRLT TYIESPQVDV SIAAFRSQKV DATA SEQUENCE YVTGEVANSG KQAITNIPLT VMDAINAAGG LAADADWRNV VLTHNGKDTK DATA SEQUENCE ISLYALMQKG DLTQNHLLYH GDILFIPSND DLKVFVMGEV GKQSTLKMDR DATA SEQUENCE SGMTLAEALG NAEGISQEMS DATGIFVVRQ LKGDRTGKIA DIYQLNAQDA DATA SEQUENCE SAMVLGTEFQ LXPYDIVYVT TA 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 24 I HA 0.000 nan 4.170 nan 0.000 0.288 24 I C 0.000 176.118 176.117 0.002 0.000 1.063 24 I CA 0.000 61.301 61.300 0.002 0.000 1.566 24 I CB 0.000 38.001 38.000 0.002 0.000 1.214 25 P HA 0.370 nan 4.420 nan 0.000 0.258 25 P C 0.245 177.547 177.300 0.003 0.000 1.563 25 P CA 0.442 63.544 63.100 0.003 0.000 1.241 25 P CB 0.008 31.710 31.700 0.003 0.000 1.811 26 G N 1.213 110.015 108.800 0.003 0.000 2.439 26 G HA2 0.107 4.068 3.960 0.000 0.000 0.186 26 G HA3 0.107 4.068 3.960 0.000 0.000 0.186 26 G C -1.699 173.203 174.900 0.003 0.000 1.260 26 G CA -0.629 44.473 45.100 0.003 0.000 1.020 26 G HN 0.370 nan 8.290 nan 0.000 0.470 27 Q N -1.191 118.611 119.800 0.003 0.000 2.605 27 Q HA 0.653 4.994 4.340 0.000 0.000 0.296 27 Q C -0.671 175.331 176.000 0.002 0.000 1.056 27 Q CA -0.621 55.183 55.803 0.003 0.000 0.778 27 Q CB 2.772 31.512 28.738 0.003 0.000 1.497 27 Q HN 1.548 nan 8.270 nan 0.000 0.443 28 G N 0.579 109.380 108.800 0.002 0.000 2.658 28 G HA2 0.481 4.442 3.960 0.000 0.000 0.301 28 G HA3 0.481 4.442 3.960 0.000 0.000 0.301 28 G C -2.267 172.633 174.900 0.001 0.000 1.481 28 G CA -0.498 44.602 45.100 0.001 0.000 0.931 28 G HN 0.394 nan 8.290 nan 0.000 0.573 29 L N 2.120 123.343 121.223 0.000 0.000 2.410 29 L HA 0.673 5.013 4.340 0.000 0.000 0.270 29 L C -0.897 175.973 176.870 -0.001 0.000 0.983 29 L CA -0.993 53.847 54.840 -0.000 0.000 0.822 29 L CB 2.142 44.201 42.059 -0.000 0.000 1.285 29 L HN 0.819 nan 8.230 nan 0.000 0.409 30 N N 0.783 119.482 118.700 -0.001 0.000 2.701 30 N HA 0.509 5.249 4.740 0.000 0.000 0.290 30 N C -0.587 174.923 175.510 -0.001 0.000 1.338 30 N CA -0.398 52.651 53.050 -0.001 0.000 0.799 30 N CB 1.680 40.166 38.487 -0.002 0.000 1.491 30 N HN 0.300 nan 8.380 nan 0.000 0.540 31 S N -1.716 113.983 115.700 -0.001 0.000 2.952 31 S HA 0.293 4.763 4.470 0.000 0.000 0.251 31 S C 0.240 174.840 174.600 -0.001 0.000 1.021 31 S CA -0.460 57.739 58.200 -0.001 0.000 1.067 31 S CB -0.532 62.668 63.200 0.001 0.000 1.002 31 S HN 0.312 nan 8.310 nan 0.000 0.574 32 L N 1.175 122.397 121.223 -0.002 0.000 2.298 32 L HA 0.418 4.759 4.340 0.000 0.000 0.209 32 L C 2.571 179.439 176.870 -0.002 0.000 1.084 32 L CA 1.087 55.925 54.840 -0.002 0.000 0.816 32 L CB -0.272 41.785 42.059 -0.003 0.000 0.967 32 L HN 0.250 nan 8.230 nan 0.000 0.460 33 R N -0.279 120.220 120.500 -0.002 0.000 2.299 33 R HA 0.067 4.407 4.340 0.000 0.000 0.197 33 R C 0.185 176.485 176.300 -0.001 0.000 0.971 33 R CA 0.251 56.350 56.100 -0.002 0.000 1.030 33 R CB 0.151 30.450 30.300 -0.001 0.000 0.932 33 R HN 0.300 nan 8.270 nan 0.000 0.477 34 K N 0.655 121.054 120.400 -0.001 0.000 2.106 34 K HA 0.124 4.444 4.320 0.000 0.000 0.246 34 K C -0.199 176.401 176.600 -0.001 0.000 0.987 34 K CA -0.781 55.506 56.287 -0.001 0.000 0.904 34 K CB 0.662 33.161 32.500 -0.001 0.000 1.071 34 K HN -0.253 nan 8.250 nan 0.000 0.453 35 N N 1.268 119.968 118.700 -0.000 0.000 2.555 35 N HA 0.054 4.794 4.740 0.000 0.000 0.244 35 N C -1.113 174.397 175.510 0.001 0.000 1.114 35 N CA -0.195 52.855 53.050 -0.000 0.000 0.963 35 N CB 0.304 38.791 38.487 -0.000 0.000 1.276 35 N HN 0.247 nan 8.380 nan 0.000 0.510 36 V N 4.404 124.319 119.914 0.001 0.000 2.302 36 V HA 0.047 4.168 4.120 0.000 0.000 0.244 36 V C 0.389 176.486 176.094 0.005 0.000 1.160 36 V CA -0.546 61.756 62.300 0.004 0.000 1.127 36 V CB -0.141 31.684 31.823 0.003 0.000 1.253 36 V HN 0.302 nan 8.190 nan 0.000 0.496 37 V N 5.005 124.922 119.914 0.005 0.000 2.493 37 V HA 0.024 4.144 4.120 0.000 0.000 0.292 37 V C 0.959 177.058 176.094 0.009 0.000 1.016 37 V CA 0.074 62.377 62.300 0.005 0.000 1.097 37 V CB 0.188 32.013 31.823 0.003 0.000 0.947 37 V HN 0.730 nan 8.190 nan 0.000 0.479 38 E N 4.831 125.036 120.200 0.008 0.000 2.366 38 E HA 0.468 4.818 4.350 0.000 0.000 0.266 38 E C -0.535 176.073 176.600 0.013 0.000 1.051 38 E CA -0.162 56.246 56.400 0.012 0.000 0.884 38 E CB 1.555 31.260 29.700 0.009 0.000 1.006 38 E HN 0.473 nan 8.360 nan 0.000 0.417 39 L N 2.264 123.499 121.223 0.021 0.000 2.309 39 L HA 0.295 4.635 4.340 0.000 0.000 0.261 39 L C -1.726 175.157 176.870 0.023 0.000 1.021 39 L CA -2.091 52.760 54.840 0.018 0.000 0.823 39 L CB 1.590 43.660 42.059 0.018 0.000 1.366 39 L HN 0.215 nan 8.230 nan 0.000 0.423 40 P HA -0.163 nan 4.420 nan 0.000 0.219 40 P C -0.085 177.233 177.300 0.030 0.000 1.144 40 P CA 1.313 64.424 63.100 0.017 0.000 0.806 40 P CB 0.018 31.724 31.700 0.010 0.000 0.771 41 D N -3.240 117.187 120.400 0.045 0.000 2.837 41 D HA 0.109 4.750 4.640 0.000 0.000 0.340 41 D C 0.492 176.886 176.300 0.157 0.000 1.451 41 D CA -0.183 53.867 54.000 0.084 0.000 0.798 41 D CB -0.549 40.292 40.800 0.070 0.000 1.169 41 D HN -0.172 nan 8.370 nan 0.000 0.449 42 S N 0.771 116.541 115.700 0.116 0.000 2.447 42 S HA -0.108 4.363 4.470 0.000 0.000 0.233 42 S C 0.998 175.665 174.600 0.111 0.000 1.006 42 S CA 1.093 59.379 58.200 0.142 0.000 0.957 42 S CB -0.038 63.203 63.200 0.068 0.000 0.773 42 S HN 0.543 nan 8.310 nan 0.000 0.507 43 D N 0.663 121.096 120.400 0.055 0.000 2.491 43 D HA 0.012 4.652 4.640 0.000 0.000 0.228 43 D C 0.187 176.443 176.300 -0.074 0.000 1.183 43 D CA -0.744 53.225 54.000 -0.051 0.000 0.827 43 D CB -1.202 39.578 40.800 -0.033 0.000 0.989 43 D HN 0.523 nan 8.370 nan 0.000 0.494 44 Y N -0.440 119.850 120.300 -0.018 0.000 2.805 44 Y HA 0.209 4.760 4.550 0.000 0.000 0.337 44 Y C 0.203 176.090 175.900 -0.021 0.000 1.252 44 Y CA -0.710 57.379 58.100 -0.019 0.000 1.515 44 Y CB 0.378 38.827 38.460 -0.020 0.000 1.305 44 Y HN -0.226 nan 8.280 nan 0.000 0.600 45 D N 5.182 125.610 120.400 0.047 0.000 2.479 45 D HA 0.037 4.677 4.640 0.000 0.000 0.218 45 D C 0.700 177.043 176.300 0.073 0.000 1.131 45 D CA -0.348 53.641 54.000 -0.019 0.000 0.916 45 D CB 0.676 41.468 40.800 -0.013 0.000 1.022 45 D HN 0.768 nan 8.370 nan 0.000 0.515 46 L N 3.636 124.918 121.223 0.097 0.000 2.021 46 L HA -0.204 4.137 4.340 0.000 0.000 0.215 46 L C 1.226 178.133 176.870 0.063 0.000 1.074 46 L CA 1.980 56.924 54.840 0.174 0.000 0.760 46 L CB -0.196 41.956 42.059 0.155 0.000 0.889 46 L HN 0.298 nan 8.230 nan 0.000 0.433 47 D N -0.811 119.597 120.400 0.012 0.000 2.371 47 D HA -0.075 4.565 4.640 0.000 0.000 0.221 47 D C 1.520 177.817 176.300 -0.005 0.000 0.986 47 D CA 0.525 54.520 54.000 -0.009 0.000 0.899 47 D CB 0.052 40.837 40.800 -0.026 0.000 0.902 47 D HN 0.386 nan 8.370 nan 0.000 0.530 48 K N 0.046 120.451 120.400 0.009 0.000 2.358 48 K HA 0.222 4.542 4.320 0.000 0.000 0.197 48 K C 1.282 177.891 176.600 0.015 0.000 1.025 48 K CA -0.040 56.251 56.287 0.006 0.000 1.104 48 K CB 1.027 33.532 32.500 0.007 0.000 0.855 48 K HN 0.206 nan 8.250 nan 0.000 0.531 49 L N 0.949 122.188 121.223 0.026 0.000 2.959 49 L HA 0.161 4.501 4.340 0.000 0.000 0.259 49 L C 0.235 177.116 176.870 0.018 0.000 1.185 49 L CA -0.306 54.550 54.840 0.026 0.000 0.998 49 L CB 0.878 42.962 42.059 0.040 0.000 1.337 49 L HN -0.201 nan 8.230 nan 0.000 0.555 50 V N -3.972 115.948 119.914 0.009 0.000 3.074 50 V HA 0.639 4.759 4.120 0.000 0.000 0.314 50 V C -1.029 175.059 176.094 -0.010 0.000 1.117 50 V CA -0.748 61.557 62.300 0.008 0.000 1.014 50 V CB 2.287 34.111 31.823 0.003 0.000 1.057 50 V HN 0.066 nan 8.190 nan 0.000 0.438 51 N N 1.345 120.045 118.700 0.001 0.000 2.531 51 N HA 0.528 5.268 4.740 0.000 0.000 0.268 51 N C -0.767 174.682 175.510 -0.101 0.000 1.023 51 N CA -0.222 52.792 53.050 -0.061 0.000 0.896 51 N CB 1.704 40.221 38.487 0.049 0.000 1.233 51 N HN 0.667 nan 8.380 nan 0.000 0.512 52 V N 2.659 122.464 119.914 -0.182 0.000 2.546 52 V HA 0.342 4.462 4.120 0.000 0.000 0.284 52 V C -0.542 175.381 176.094 -0.284 0.000 1.050 52 V CA -0.178 62.053 62.300 -0.114 0.000 0.981 52 V CB 0.006 31.816 31.823 -0.021 0.000 0.990 52 V HN 0.456 nan 8.190 nan 0.000 0.474 53 Y N 4.130 124.356 120.300 -0.124 0.000 2.406 53 Y HA 0.453 5.003 4.550 0.000 0.000 0.340 53 Y C -2.390 173.521 175.900 0.017 0.000 0.975 53 Y CA -2.671 55.402 58.100 -0.045 0.000 1.056 53 Y CB 2.188 40.628 38.460 -0.033 0.000 1.210 53 Y HN 0.473 nan 8.280 nan 0.000 0.448 54 P HA 0.067 nan 4.420 nan 0.000 0.271 54 P C -0.352 177.019 177.300 0.119 0.000 1.220 54 P CA -0.196 62.958 63.100 0.090 0.000 0.768 54 P CB 0.611 32.344 31.700 0.055 0.000 0.848 55 M N 3.984 123.608 119.600 0.041 0.000 2.685 55 M HA 0.082 4.563 4.480 0.000 0.000 0.316 55 M C -0.116 176.189 176.300 0.009 0.000 1.523 55 M CA 0.273 55.571 55.300 -0.002 0.000 1.472 55 M CB -0.663 31.840 32.600 -0.161 0.000 1.525 55 M HN 0.369 nan 8.290 nan 0.000 0.471 56 T N 1.767 116.355 114.554 0.056 0.000 2.925 56 T HA 0.532 4.882 4.350 0.000 0.000 0.285 56 T C -2.206 172.523 174.700 0.048 0.000 1.021 56 T CA -1.903 60.225 62.100 0.046 0.000 1.042 56 T CB 1.401 70.306 68.868 0.061 0.000 1.037 56 T HN 0.308 nan 8.240 nan 0.000 0.481 57 P HA 0.006 nan 4.420 nan 0.000 0.217 57 P C 1.624 178.948 177.300 0.041 0.000 1.148 57 P CA 1.189 64.309 63.100 0.034 0.000 0.828 57 P CB -0.257 31.457 31.700 0.024 0.000 0.783 58 G N -0.760 108.068 108.800 0.046 0.000 2.551 58 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 58 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 58 G C 1.357 176.294 174.900 0.061 0.000 1.137 58 G CA 0.119 45.248 45.100 0.049 0.000 0.798 58 G HN 0.241 nan 8.290 nan 0.000 0.536 59 L N 0.723 121.994 121.223 0.080 0.000 2.109 59 L HA 0.103 4.443 4.340 0.000 0.000 0.207 59 L C 2.410 179.330 176.870 0.083 0.000 1.086 59 L CA 1.201 56.101 54.840 0.100 0.000 0.760 59 L CB -0.189 41.958 42.059 0.146 0.000 0.910 59 L HN 0.039 nan 8.230 nan 0.000 0.437 60 I N -0.112 120.507 120.570 0.081 0.000 2.179 60 I HA -0.250 3.920 4.170 0.000 0.000 0.242 60 I C 1.973 178.109 176.117 0.032 0.000 1.088 60 I CA 1.278 62.621 61.300 0.072 0.000 1.357 60 I CB -1.484 36.558 38.000 0.071 0.000 1.051 60 I HN 0.315 nan 8.210 nan 0.000 0.409 61 D N 0.257 120.676 120.400 0.031 0.000 2.310 61 D HA -0.181 4.459 4.640 0.000 0.000 0.212 61 D C 2.141 178.449 176.300 0.014 0.000 0.965 61 D CA 0.735 54.746 54.000 0.019 0.000 0.879 61 D CB 0.103 40.916 40.800 0.021 0.000 0.921 61 D HN 0.499 nan 8.370 nan 0.000 0.510 62 Q N -0.144 119.668 119.800 0.021 0.000 2.061 62 Q HA 0.035 4.376 4.340 0.000 0.000 0.195 62 Q C 2.289 178.286 176.000 -0.005 0.000 0.967 62 Q CA 0.337 56.149 55.803 0.016 0.000 0.829 62 Q CB 0.159 28.917 28.738 0.033 0.000 0.900 62 Q HN 0.203 nan 8.270 nan 0.000 0.450 63 L N 0.734 121.946 121.223 -0.018 0.000 2.217 63 L HA -0.005 4.335 4.340 0.000 0.000 0.211 63 L C 1.268 178.090 176.870 -0.079 0.000 1.107 63 L CA 0.164 54.964 54.840 -0.066 0.000 0.783 63 L CB -0.294 41.694 42.059 -0.118 0.000 0.919 63 L HN 0.179 nan 8.230 nan 0.000 0.442 64 R N 2.034 122.501 120.500 -0.055 0.000 2.584 64 R HA -0.064 4.276 4.340 0.000 0.000 0.315 64 R C -2.077 174.194 176.300 -0.049 0.000 0.863 64 R CA -1.002 55.067 56.100 -0.052 0.000 1.139 64 R CB 0.014 30.301 30.300 -0.023 0.000 0.880 64 R HN -0.054 nan 8.270 nan 0.000 0.413 65 P HA -0.060 nan 4.420 nan 0.000 0.266 65 P C -0.948 176.337 177.300 -0.025 0.000 1.195 65 P CA 0.107 63.178 63.100 -0.049 0.000 0.768 65 P CB 0.584 32.250 31.700 -0.057 0.000 0.838 66 E N 3.975 124.163 120.200 -0.018 0.000 2.265 66 E HA 0.161 4.511 4.350 0.000 0.000 0.272 66 E C -1.915 174.683 176.600 -0.003 0.000 1.067 66 E CA -1.712 54.682 56.400 -0.010 0.000 0.900 66 E CB -0.731 28.963 29.700 -0.010 0.000 1.017 66 E HN 0.284 nan 8.360 nan 0.000 0.431 67 P HA -0.066 nan 4.420 nan 0.000 0.261 67 P C -1.171 176.126 177.300 -0.004 0.000 1.173 67 P CA 0.066 63.168 63.100 0.004 0.000 0.760 67 P CB 0.454 32.153 31.700 -0.001 0.000 0.783 68 V N 5.227 125.139 119.914 -0.004 0.000 2.334 68 V HA 0.230 4.350 4.120 0.000 0.000 0.267 68 V C 0.745 176.800 176.094 -0.065 0.000 1.040 68 V CA -0.447 61.830 62.300 -0.039 0.000 0.866 68 V CB -0.008 31.780 31.823 -0.058 0.000 1.019 68 V HN 0.415 nan 8.190 nan 0.000 0.468 69 I N 2.072 122.608 120.570 -0.057 0.000 2.918 69 I HA 0.877 5.047 4.170 0.000 0.000 0.316 69 I C 0.571 176.643 176.117 -0.074 0.000 1.001 69 I CA -0.818 60.447 61.300 -0.058 0.000 1.142 69 I CB 1.383 39.359 38.000 -0.040 0.000 1.356 69 I HN 0.507 nan 8.210 nan 0.000 0.524 70 A N 3.733 126.513 122.820 -0.068 0.000 2.444 70 A HA 0.439 4.759 4.320 0.000 0.000 0.273 70 A C 0.120 177.670 177.584 -0.058 0.000 1.136 70 A CA -0.347 51.648 52.037 -0.070 0.000 0.799 70 A CB -0.145 18.819 19.000 -0.061 0.000 1.081 70 A HN 0.806 nan 8.150 nan 0.000 0.509 71 R N 1.604 122.066 120.500 -0.063 0.000 2.856 71 R HA 0.684 5.024 4.340 0.000 0.000 0.258 71 R C -0.420 175.846 176.300 -0.056 0.000 1.066 71 R CA -0.621 55.447 56.100 -0.054 0.000 1.045 71 R CB 1.832 32.100 30.300 -0.054 0.000 1.178 71 R HN 0.643 nan 8.270 nan 0.000 0.499 72 S N 0.474 116.145 115.700 -0.049 0.000 2.621 72 S HA 0.295 4.765 4.470 0.000 0.000 0.302 72 S C -0.629 173.939 174.600 -0.053 0.000 1.093 72 S CA -0.689 57.481 58.200 -0.049 0.000 1.017 72 S CB 1.227 64.404 63.200 -0.039 0.000 1.077 72 S HN 0.462 nan 8.310 nan 0.000 0.517 73 N N 1.821 120.486 118.700 -0.059 0.000 2.898 73 N HA 0.373 5.114 4.740 0.000 0.000 0.245 73 N C -2.370 173.111 175.510 -0.048 0.000 1.185 73 N CA -2.100 50.911 53.050 -0.065 0.000 0.879 73 N CB 1.138 39.566 38.487 -0.099 0.000 1.157 73 N HN 0.157 nan 8.380 nan 0.000 0.503 74 P HA -0.029 nan 4.420 nan 0.000 0.221 74 P C 1.012 178.304 177.300 -0.014 0.000 1.150 74 P CA 0.935 64.022 63.100 -0.022 0.000 0.800 74 P CB 0.669 32.360 31.700 -0.016 0.000 0.787 75 Q N -0.585 119.206 119.800 -0.015 0.000 2.030 75 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 75 Q C 2.064 178.064 176.000 0.001 0.000 0.986 75 Q CA 1.329 57.131 55.803 -0.002 0.000 0.843 75 Q CB -1.423 27.314 28.738 -0.002 0.000 0.904 75 Q HN 0.168 nan 8.270 nan 0.000 0.420 76 L N 0.643 121.852 121.223 -0.023 0.000 2.027 76 L HA -0.161 4.180 4.340 0.000 0.000 0.206 76 L C 1.274 178.133 176.870 -0.018 0.000 1.074 76 L CA 1.937 56.761 54.840 -0.026 0.000 0.745 76 L CB -0.640 41.377 42.059 -0.070 0.000 0.898 76 L HN 0.161 nan 8.230 nan 0.000 0.433 77 D N -0.302 120.083 120.400 -0.024 0.000 2.221 77 D HA -0.168 4.472 4.640 0.000 0.000 0.204 77 D C 1.734 178.035 176.300 0.000 0.000 0.982 77 D CA 0.909 54.897 54.000 -0.018 0.000 0.857 77 D CB -0.144 40.643 40.800 -0.022 0.000 0.934 77 D HN 0.453 nan 8.370 nan 0.000 0.475 78 N N 0.082 118.788 118.700 0.010 0.000 2.207 78 N HA -0.056 4.685 4.740 0.000 0.000 0.182 78 N C 1.864 177.401 175.510 0.045 0.000 1.020 78 N CA 0.233 53.298 53.050 0.024 0.000 0.858 78 N CB -0.280 38.222 38.487 0.024 0.000 0.991 78 N HN 0.108 nan 8.380 nan 0.000 0.427 79 L N 1.252 122.507 121.223 0.055 0.000 2.012 79 L HA -0.081 4.259 4.340 0.000 0.000 0.210 79 L C 2.214 179.149 176.870 0.108 0.000 1.073 79 L CA 1.202 56.097 54.840 0.092 0.000 0.748 79 L CB -1.000 41.123 42.059 0.107 0.000 0.891 79 L HN 0.143 nan 8.230 nan 0.000 0.431 80 L N -1.014 120.242 121.223 0.056 0.000 2.131 80 L HA -0.237 4.103 4.340 0.000 0.000 0.210 80 L C 2.519 179.434 176.870 0.075 0.000 1.092 80 L CA 1.154 56.016 54.840 0.037 0.000 0.759 80 L CB -0.570 41.465 42.059 -0.040 0.000 0.903 80 L HN 0.267 nan 8.230 nan 0.000 0.435 81 K N 0.268 120.701 120.400 0.056 0.000 2.148 81 K HA -0.109 4.211 4.320 0.000 0.000 0.204 81 K C 1.750 178.391 176.600 0.069 0.000 1.050 81 K CA 1.420 57.738 56.287 0.050 0.000 0.942 81 K CB 0.117 32.635 32.500 0.031 0.000 0.724 81 K HN 0.335 nan 8.250 nan 0.000 0.446 82 S N -0.813 114.937 115.700 0.084 0.000 2.575 82 S HA 0.070 4.540 4.470 0.000 0.000 0.237 82 S C -0.115 174.540 174.600 0.091 0.000 0.975 82 S CA -0.871 57.373 58.200 0.073 0.000 0.960 82 S CB -0.316 62.916 63.200 0.054 0.000 0.822 82 S HN 0.252 nan 8.310 nan 0.000 0.472 83 Y N 2.697 123.004 120.300 0.013 0.000 2.610 83 Y HA 0.394 4.944 4.550 0.000 0.000 0.332 83 Y C 0.293 176.212 175.900 0.031 0.000 1.201 83 Y CA 0.333 58.440 58.100 0.012 0.000 1.465 83 Y CB 0.341 38.792 38.460 -0.014 0.000 1.283 83 Y HN 0.466 nan 8.280 nan 0.000 0.563 84 E N 4.657 124.389 120.200 -0.781 0.000 2.366 84 E HA 0.232 4.582 4.350 0.000 0.000 0.278 84 E C -2.250 174.005 176.600 -0.574 0.000 0.923 84 E CA -0.932 55.172 56.400 -0.492 0.000 0.761 84 E CB 1.283 30.865 29.700 -0.196 0.000 1.231 84 E HN 0.603 nan 8.360 nan 0.000 0.443 85 Y N 3.133 123.231 120.300 -0.337 0.000 2.341 85 Y HA 0.520 5.070 4.550 0.000 0.000 0.337 85 Y C -0.897 174.971 175.900 -0.053 0.000 1.014 85 Y CA -0.562 57.447 58.100 -0.153 0.000 1.111 85 Y CB 0.964 39.455 38.460 0.051 0.000 1.194 85 Y HN 0.403 nan 8.280 nan 0.000 0.462 86 R N 7.255 127.302 120.500 -0.755 0.000 2.437 86 R HA 0.439 4.780 4.340 0.000 0.000 0.310 86 R C -0.870 174.999 176.300 -0.719 0.000 0.955 86 R CA -0.951 54.830 56.100 -0.532 0.000 0.851 86 R CB 1.715 31.837 30.300 -0.296 0.000 1.161 86 R HN 0.743 nan 8.270 nan 0.000 0.446 87 I N 1.837 122.193 120.570 -0.357 0.000 2.845 87 I HA -0.015 4.155 4.170 0.000 0.000 0.296 87 I C 1.098 177.119 176.117 -0.160 0.000 1.216 87 I CA 0.782 61.982 61.300 -0.166 0.000 1.438 87 I CB 0.332 38.314 38.000 -0.031 0.000 1.342 87 I HN 0.700 nan 8.210 nan 0.000 0.577 88 G N 4.567 113.314 108.800 -0.088 0.000 2.569 88 G HA2 0.549 4.509 3.960 0.000 0.000 0.300 88 G HA3 0.549 4.509 3.960 0.000 0.000 0.300 88 G C -0.897 173.979 174.900 -0.039 0.000 1.269 88 G CA -0.674 44.379 45.100 -0.079 0.000 0.959 88 G HN 0.364 nan 8.290 nan 0.000 0.478 89 V N 0.879 120.771 119.914 -0.037 0.000 2.617 89 V HA 0.385 4.505 4.120 0.000 0.000 0.304 89 V C 1.661 177.730 176.094 -0.041 0.000 1.040 89 V CA 2.211 64.500 62.300 -0.019 0.000 1.149 89 V CB 0.465 32.287 31.823 -0.002 0.000 0.914 89 V HN 1.978 nan 8.190 nan 0.000 0.487 90 G N 3.986 112.748 108.800 -0.064 0.000 2.349 90 G HA2 -0.190 3.770 3.960 0.000 0.000 0.213 90 G HA3 -0.190 3.770 3.960 0.000 0.000 0.213 90 G C -0.021 174.740 174.900 -0.232 0.000 1.044 90 G CA -0.034 44.966 45.100 -0.167 0.000 0.633 90 G HN 0.679 nan 8.290 nan 0.000 0.506 91 D N 1.043 121.368 120.400 -0.125 0.000 2.548 91 D HA 0.381 5.021 4.640 0.000 0.000 0.231 91 D C 0.653 176.852 176.300 -0.168 0.000 1.142 91 D CA 0.434 54.355 54.000 -0.132 0.000 0.866 91 D CB 1.360 42.127 40.800 -0.054 0.000 1.190 91 D HN 0.376 nan 8.370 nan 0.000 0.469 92 V N 3.278 123.074 119.914 -0.196 0.000 2.394 92 V HA 0.215 4.335 4.120 0.000 0.000 0.282 92 V C 0.204 176.245 176.094 -0.088 0.000 1.031 92 V CA -0.871 61.370 62.300 -0.100 0.000 0.881 92 V CB 1.305 33.081 31.823 -0.078 0.000 0.982 92 V HN 0.289 nan 8.190 nan 0.000 0.451 93 L N 4.632 125.846 121.223 -0.015 0.000 2.379 93 L HA 0.543 4.883 4.340 0.000 0.000 0.269 93 L C -0.011 176.851 176.870 -0.012 0.000 1.084 93 L CA -0.053 54.767 54.840 -0.035 0.000 0.802 93 L CB 1.342 43.395 42.059 -0.009 0.000 1.175 93 L HN 0.647 nan 8.230 nan 0.000 0.448 94 M N 3.218 122.794 119.600 -0.039 0.000 2.023 94 M HA 0.415 4.895 4.480 0.000 0.000 0.325 94 M C -1.546 174.732 176.300 -0.037 0.000 0.963 94 M CA -0.606 54.677 55.300 -0.028 0.000 0.928 94 M CB 0.820 33.393 32.600 -0.044 0.000 1.429 94 M HN 0.228 nan 8.290 nan 0.000 0.404 95 V N 4.319 124.224 119.914 -0.015 0.000 2.348 95 V HA 0.364 4.484 4.120 0.000 0.000 0.270 95 V C 0.152 176.220 176.094 -0.044 0.000 1.037 95 V CA -0.335 61.935 62.300 -0.050 0.000 0.872 95 V CB 1.110 32.863 31.823 -0.117 0.000 1.002 95 V HN 0.767 nan 8.190 nan 0.000 0.464 96 T N 4.857 119.339 114.554 -0.120 0.000 2.771 96 T HA 0.547 4.897 4.350 0.000 0.000 0.281 96 T C -0.240 174.333 174.700 -0.212 0.000 0.982 96 T CA -0.326 61.612 62.100 -0.269 0.000 0.978 96 T CB 1.486 70.026 68.868 -0.548 0.000 0.930 96 T HN 0.369 nan 8.240 nan 0.000 0.447 97 V N 4.097 123.930 119.914 -0.136 0.000 2.325 97 V HA 0.285 4.405 4.120 0.000 0.000 0.280 97 V C -0.053 176.118 176.094 0.128 0.000 1.016 97 V CA -1.328 61.025 62.300 0.088 0.000 0.818 97 V CB 0.720 32.640 31.823 0.161 0.000 1.019 97 V HN 0.850 nan 8.190 nan 0.000 0.434 98 W N 3.466 124.834 121.300 0.114 0.000 2.257 98 W HA 0.082 4.743 4.660 0.000 0.000 0.337 98 W C 1.003 177.595 176.519 0.123 0.000 1.321 98 W CA 0.512 57.912 57.345 0.091 0.000 1.267 98 W CB 0.367 29.862 29.460 0.058 0.000 1.187 98 W HN 0.772 nan 8.180 nan 0.000 0.565 99 D N 0.431 120.951 120.400 0.200 0.000 2.876 99 D HA -0.197 4.444 4.640 0.000 0.000 0.196 99 D C -0.442 175.663 176.300 -0.326 0.000 1.014 99 D CA 1.369 55.355 54.000 -0.022 0.000 1.012 99 D CB -1.350 39.443 40.800 -0.011 0.000 1.080 99 D HN 0.566 nan 8.370 nan 0.000 0.438 100 H N -1.674 117.436 119.070 0.067 0.000 2.429 100 H HA 0.263 4.820 4.556 0.000 0.000 0.231 100 H C -1.932 173.406 175.328 0.017 0.000 1.416 100 H CA -1.163 54.919 56.048 0.057 0.000 1.443 100 H CB 1.223 31.042 29.762 0.096 0.000 1.591 100 H HN -0.064 nan 8.280 nan 0.000 0.507 101 P HA -0.198 nan 4.420 nan 0.000 0.220 101 P C 1.655 178.968 177.300 0.022 0.000 1.148 101 P CA 0.991 64.094 63.100 0.004 0.000 0.803 101 P CB 0.481 32.171 31.700 -0.016 0.000 0.782 102 E N 0.179 120.413 120.200 0.057 0.000 2.338 102 E HA -0.127 4.223 4.350 0.000 0.000 0.197 102 E C 1.552 178.165 176.600 0.021 0.000 1.007 102 E CA 1.115 57.544 56.400 0.048 0.000 0.849 102 E CB -0.907 28.843 29.700 0.084 0.000 0.774 102 E HN 0.301 nan 8.360 nan 0.000 0.506 103 L N 0.246 121.497 121.223 0.047 0.000 2.349 103 L HA 0.054 4.394 4.340 0.000 0.000 0.200 103 L C 2.527 179.401 176.870 0.006 0.000 1.064 103 L CA 1.007 55.844 54.840 -0.005 0.000 0.821 103 L CB -0.546 41.550 42.059 0.062 0.000 1.027 103 L HN -0.004 nan 8.230 nan 0.000 0.476 104 T N -0.416 114.149 114.554 0.018 0.000 2.684 104 T HA -0.136 4.214 4.350 0.000 0.000 0.267 104 T C 0.969 175.649 174.700 -0.034 0.000 1.036 104 T CA 1.912 63.995 62.100 -0.028 0.000 1.148 104 T CB -0.365 68.443 68.868 -0.101 0.000 0.863 104 T HN 0.407 nan 8.240 nan 0.000 0.436 105 T N -0.547 113.987 114.554 -0.032 0.000 3.327 105 T HA 0.426 4.776 4.350 0.000 0.000 0.373 105 T C -2.487 172.202 174.700 -0.019 0.000 1.589 105 T CA -1.452 60.630 62.100 -0.030 0.000 1.497 105 T CB 1.484 70.325 68.868 -0.044 0.000 1.032 105 T HN 0.020 nan 8.240 nan 0.000 0.640 106 P HA 0.167 nan 4.420 nan 0.000 0.221 106 P C 1.002 178.294 177.300 -0.014 0.000 1.150 106 P CA 0.470 63.551 63.100 -0.031 0.000 0.800 106 P CB 0.106 31.770 31.700 -0.059 0.000 0.787 107 A N -1.081 121.738 122.820 -0.002 0.000 2.637 107 A HA 0.633 4.953 4.320 0.000 0.000 0.293 107 A C 0.818 178.434 177.584 0.053 0.000 1.216 107 A CA 0.169 52.216 52.037 0.016 0.000 0.956 107 A CB -0.578 18.426 19.000 0.008 0.000 1.174 107 A HN 0.296 nan 8.150 nan 0.000 0.525 108 G N -0.433 108.397 108.800 0.049 0.000 2.631 108 G HA2 -0.159 3.801 3.960 0.000 0.000 0.504 108 G HA3 -0.159 3.801 3.960 0.000 0.000 0.504 108 G C -0.034 174.880 174.900 0.023 0.000 1.306 108 G CA 0.012 45.164 45.100 0.086 0.000 0.897 108 G HN 0.373 nan 8.290 nan 0.000 0.520 109 Q N -0.796 118.947 119.800 -0.095 0.000 2.246 109 Q HA 0.303 4.643 4.340 0.000 0.000 0.222 109 Q C 1.584 177.393 176.000 -0.318 0.000 0.851 109 Q CA 0.510 56.148 55.803 -0.275 0.000 0.945 109 Q CB 0.641 29.137 28.738 -0.404 0.000 1.122 109 Q HN 0.692 nan 8.270 nan 0.000 0.508 110 Y N 0.505 120.802 120.300 -0.005 0.000 2.436 110 Y HA 0.154 4.704 4.550 0.000 0.000 0.288 110 Y C 0.978 176.879 175.900 0.001 0.000 1.112 110 Y CA -0.316 57.783 58.100 -0.001 0.000 1.220 110 Y CB 0.245 38.705 38.460 -0.001 0.000 1.073 110 Y HN -0.128 nan 8.280 nan 0.000 0.552 111 R N 1.679 122.289 120.500 0.184 0.000 2.694 111 R HA 0.145 4.485 4.340 0.000 0.000 0.268 111 R C 0.564 176.902 176.300 0.063 0.000 1.061 111 R CA 0.149 56.312 56.100 0.106 0.000 1.133 111 R CB 0.485 30.838 30.300 0.089 0.000 1.020 111 R HN 0.199 nan 8.270 nan 0.000 0.475 112 S N 0.808 116.541 115.700 0.055 0.000 2.576 112 S HA 0.125 4.595 4.470 0.000 0.000 0.276 112 S C 1.339 175.959 174.600 0.034 0.000 1.339 112 S CA -0.247 57.977 58.200 0.039 0.000 1.039 112 S CB 1.651 64.875 63.200 0.040 0.000 0.902 112 S HN 0.697 nan 8.310 nan 0.000 0.516 113 A N 2.788 125.619 122.820 0.018 0.000 1.958 113 A HA -0.130 4.191 4.320 0.000 0.000 0.221 113 A C 2.371 179.975 177.584 0.032 0.000 1.178 113 A CA 2.210 54.255 52.037 0.013 0.000 0.642 113 A CB -1.626 17.369 19.000 -0.008 0.000 0.816 113 A HN 1.255 nan 8.150 nan 0.000 0.453 114 S N -0.251 115.469 115.700 0.035 0.000 2.406 114 S HA -0.087 4.384 4.470 0.000 0.000 0.228 114 S C 1.043 175.717 174.600 0.123 0.000 1.020 114 S CA 1.090 59.321 58.200 0.052 0.000 0.965 114 S CB -0.303 62.908 63.200 0.019 0.000 0.798 114 S HN 0.522 nan 8.310 nan 0.000 0.488 115 D N 1.807 122.270 120.400 0.106 0.000 2.349 115 D HA 0.073 4.713 4.640 0.000 0.000 0.224 115 D C 1.255 177.617 176.300 0.104 0.000 1.029 115 D CA 1.169 55.246 54.000 0.128 0.000 0.879 115 D CB 0.137 40.992 40.800 0.092 0.000 0.906 115 D HN 0.700 nan 8.370 nan 0.000 0.528 116 T N -3.091 111.515 114.554 0.087 0.000 3.288 116 T HA 0.444 4.795 4.350 0.000 0.000 0.293 116 T C 0.792 175.534 174.700 0.069 0.000 1.008 116 T CA -0.566 61.568 62.100 0.057 0.000 0.929 116 T CB 0.627 69.515 68.868 0.035 0.000 1.152 116 T HN -0.029 nan 8.240 nan 0.000 0.517 117 G N 1.038 109.911 108.800 0.123 0.000 2.557 117 G HA2 0.505 4.465 3.960 0.000 0.000 0.302 117 G HA3 0.505 4.465 3.960 0.000 0.000 0.302 117 G C -0.610 174.408 174.900 0.196 0.000 1.311 117 G CA -1.011 44.170 45.100 0.134 0.000 1.030 117 G HN 0.411 nan 8.290 nan 0.000 0.509 118 N N 0.368 119.185 118.700 0.196 0.000 2.485 118 N HA 0.126 4.866 4.740 0.000 0.000 0.243 118 N C -1.032 174.664 175.510 0.311 0.000 0.987 118 N CA -0.343 52.842 53.050 0.225 0.000 0.940 118 N CB 1.416 40.018 38.487 0.191 0.000 1.122 118 N HN 0.314 nan 8.380 nan 0.000 0.509 119 W N 1.400 122.720 121.300 0.032 0.000 2.181 119 W HA 0.111 4.771 4.660 0.000 0.000 0.335 119 W C 0.453 176.990 176.519 0.030 0.000 1.310 119 W CA -0.559 56.800 57.345 0.023 0.000 1.226 119 W CB 0.300 29.773 29.460 0.022 0.000 1.155 119 W HN 0.096 nan 8.180 nan 0.000 0.565 120 V N 5.596 125.622 119.914 0.187 0.000 2.339 120 V HA 0.073 4.194 4.120 0.000 0.000 0.261 120 V C 0.353 176.520 176.094 0.122 0.000 1.058 120 V CA -0.816 61.553 62.300 0.114 0.000 0.897 120 V CB -0.835 31.011 31.823 0.039 0.000 1.052 120 V HN 0.480 nan 8.190 nan 0.000 0.480 121 N N 2.405 121.191 118.700 0.143 0.000 2.317 121 N HA 0.093 4.833 4.740 0.000 0.000 0.245 121 N C 1.598 177.160 175.510 0.087 0.000 1.294 121 N CA 0.303 53.435 53.050 0.137 0.000 0.924 121 N CB 0.394 38.958 38.487 0.129 0.000 1.186 121 N HN 0.675 nan 8.380 nan 0.000 0.495 122 S N -0.072 115.676 115.700 0.080 0.000 2.387 122 S HA -0.233 4.238 4.470 0.000 0.000 0.230 122 S C 1.135 175.761 174.600 0.044 0.000 1.035 122 S CA 1.655 59.889 58.200 0.056 0.000 1.014 122 S CB -0.497 62.736 63.200 0.053 0.000 0.836 122 S HN 0.788 nan 8.310 nan 0.000 0.466 123 D N 0.787 121.216 120.400 0.047 0.000 2.349 123 D HA 0.216 4.856 4.640 0.000 0.000 0.224 123 D C 1.355 177.676 176.300 0.035 0.000 1.029 123 D CA 0.618 54.641 54.000 0.038 0.000 0.879 123 D CB -0.876 39.948 40.800 0.041 0.000 0.906 123 D HN 0.690 nan 8.370 nan 0.000 0.528 124 G N -0.010 108.812 108.800 0.038 0.000 2.136 124 G HA2 -0.238 3.722 3.960 0.000 0.000 0.242 124 G HA3 -0.238 3.722 3.960 0.000 0.000 0.242 124 G C 0.360 175.280 174.900 0.033 0.000 0.989 124 G CA 0.574 45.690 45.100 0.027 0.000 0.682 124 G HN 0.771 nan 8.290 nan 0.000 0.522 125 T N -1.339 113.247 114.554 0.053 0.000 2.949 125 T HA 0.802 5.152 4.350 0.000 0.000 0.287 125 T C 0.372 175.125 174.700 0.088 0.000 1.034 125 T CA -0.433 61.703 62.100 0.060 0.000 1.018 125 T CB 2.618 71.528 68.868 0.070 0.000 1.135 125 T HN 1.296 nan 8.240 nan 0.000 0.532 126 I N -1.793 118.831 120.570 0.091 0.000 2.797 126 I HA 0.775 4.945 4.170 0.000 0.000 0.307 126 I C -0.970 175.243 176.117 0.160 0.000 1.033 126 I CA -1.577 59.804 61.300 0.135 0.000 1.071 126 I CB 1.721 39.794 38.000 0.121 0.000 1.255 126 I HN 0.620 nan 8.210 nan 0.000 0.445 127 F N 4.617 124.602 119.950 0.059 0.000 2.420 127 F HA 0.494 5.021 4.527 0.000 0.000 0.352 127 F C -1.277 174.564 175.800 0.068 0.000 1.108 127 F CA -0.222 57.799 58.000 0.035 0.000 1.162 127 F CB 0.669 39.656 39.000 -0.022 0.000 1.118 127 F HN 0.476 nan 8.300 nan 0.000 0.510 128 Y N 7.930 127.673 120.300 -0.929 0.000 2.409 128 Y HA 0.496 5.046 4.550 0.000 0.000 0.343 128 Y C -2.350 172.861 175.900 -1.148 0.000 0.973 128 Y CA -2.859 54.786 58.100 -0.760 0.000 1.064 128 Y CB 1.478 39.709 38.460 -0.381 0.000 1.207 128 Y HN 0.487 nan 8.280 nan 0.000 0.452 129 P HA -0.054 nan 4.420 nan 0.000 0.267 129 P C -0.601 176.183 177.300 -0.860 0.000 1.201 129 P CA 1.037 63.506 63.100 -1.051 0.000 0.775 129 P CB 0.350 31.258 31.700 -1.319 0.000 0.854 130 Y N -0.749 119.292 120.300 -0.432 0.000 2.818 130 Y HA -0.319 4.232 4.550 0.000 0.000 0.487 130 Y C 1.815 177.371 175.900 -0.573 0.000 1.146 130 Y CA 1.634 59.298 58.100 -0.726 0.000 2.839 130 Y CB -2.666 35.089 38.460 -1.175 0.000 0.893 130 Y HN 0.476 nan 8.280 nan 0.000 0.545 131 I N -2.034 118.416 120.570 -0.200 0.000 3.030 131 I HA 0.526 4.696 4.170 0.000 0.000 0.270 131 I C 1.659 177.743 176.117 -0.054 0.000 1.211 131 I CA 1.078 62.377 61.300 -0.002 0.000 1.479 131 I CB -0.094 37.954 38.000 0.081 0.000 1.105 131 I HN 0.662 nan 8.210 nan 0.000 0.447 132 G N 2.062 110.707 108.800 -0.259 0.000 2.496 132 G HA2 -0.232 3.728 3.960 0.000 0.000 0.243 132 G HA3 -0.232 3.728 3.960 0.000 0.000 0.243 132 G C -0.452 174.332 174.900 -0.193 0.000 1.176 132 G CA -0.131 44.848 45.100 -0.202 0.000 0.940 132 G HN 0.422 nan 8.290 nan 0.000 0.573 133 K N -0.014 120.409 120.400 0.037 0.000 2.298 133 K HA 0.551 4.871 4.320 0.000 0.000 0.280 133 K C -0.308 176.305 176.600 0.022 0.000 1.032 133 K CA -0.300 56.027 56.287 0.066 0.000 0.958 133 K CB 1.752 34.322 32.500 0.117 0.000 0.978 133 K HN 0.438 nan 8.250 nan 0.000 0.472 134 V N 2.828 122.752 119.914 0.016 0.000 2.604 134 V HA 0.138 4.258 4.120 0.000 0.000 0.305 134 V C -0.521 175.580 176.094 0.012 0.000 1.043 134 V CA -0.917 61.383 62.300 -0.000 0.000 0.888 134 V CB 1.727 33.530 31.823 -0.033 0.000 0.995 134 V HN 0.656 nan 8.190 nan 0.000 0.429 135 Q N 2.656 122.460 119.800 0.006 0.000 2.279 135 Q HA 0.476 4.817 4.340 0.000 0.000 0.256 135 Q C 0.154 176.152 176.000 -0.004 0.000 0.937 135 Q CA 0.150 55.958 55.803 0.007 0.000 0.933 135 Q CB 1.608 30.350 28.738 0.007 0.000 1.189 135 Q HN 0.737 nan 8.270 nan 0.000 0.417 136 V N 0.818 120.731 119.914 -0.003 0.000 3.251 136 V HA 0.593 4.713 4.120 0.000 0.000 0.239 136 V C 0.630 176.711 176.094 -0.023 0.000 1.332 136 V CA 0.191 62.484 62.300 -0.012 0.000 1.224 136 V CB -0.543 31.276 31.823 -0.007 0.000 1.004 136 V HN 0.686 nan 8.190 nan 0.000 0.464 137 A N 1.304 124.112 122.820 -0.020 0.000 2.548 137 A HA 0.483 4.804 4.320 0.000 0.000 0.247 137 A C 1.635 179.190 177.584 -0.050 0.000 1.067 137 A CA 1.077 53.091 52.037 -0.038 0.000 0.757 137 A CB -0.870 18.115 19.000 -0.025 0.000 0.996 137 A HN 2.217 nan 8.150 nan 0.000 0.504 138 G N 1.857 110.608 108.800 -0.081 0.000 2.176 138 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 138 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 138 G C 0.316 175.168 174.900 -0.080 0.000 0.979 138 G CA 0.734 45.783 45.100 -0.084 0.000 0.641 138 G HN 0.835 nan 8.290 nan 0.000 0.530 139 K N 0.654 121.011 120.400 -0.070 0.000 2.168 139 K HA 0.637 4.958 4.320 0.000 0.000 0.239 139 K C 0.691 177.261 176.600 -0.051 0.000 0.999 139 K CA 0.057 56.313 56.287 -0.051 0.000 0.900 139 K CB 1.132 33.612 32.500 -0.032 0.000 1.111 139 K HN 0.289 nan 8.250 nan 0.000 0.452 140 T N -2.670 111.869 114.554 -0.025 0.000 2.934 140 T HA 0.161 4.511 4.350 0.000 0.000 0.283 140 T C 1.435 176.148 174.700 0.022 0.000 1.005 140 T CA -0.818 61.285 62.100 0.006 0.000 1.041 140 T CB 1.197 70.069 68.868 0.007 0.000 1.042 140 T HN 0.349 nan 8.240 nan 0.000 0.505 141 V N -0.061 119.884 119.914 0.053 0.000 2.407 141 V HA -0.120 4.000 4.120 0.000 0.000 0.248 141 V C 2.418 178.525 176.094 0.022 0.000 1.055 141 V CA 1.885 64.208 62.300 0.038 0.000 1.049 141 V CB -1.734 30.122 31.823 0.056 0.000 0.662 141 V HN 0.874 nan 8.190 nan 0.000 0.455 142 S N -0.013 115.704 115.700 0.027 0.000 2.359 142 S HA -0.272 4.198 4.470 0.000 0.000 0.224 142 S C 2.023 176.626 174.600 0.006 0.000 1.035 142 S CA 2.138 60.349 58.200 0.019 0.000 1.018 142 S CB -0.439 62.774 63.200 0.020 0.000 0.876 142 S HN 0.738 nan 8.310 nan 0.000 0.448 143 Q N 0.367 120.168 119.800 0.001 0.000 2.030 143 Q HA -0.117 4.224 4.340 0.000 0.000 0.204 143 Q C 2.336 178.327 176.000 -0.016 0.000 0.986 143 Q CA 1.748 57.547 55.803 -0.008 0.000 0.843 143 Q CB -0.432 28.299 28.738 -0.012 0.000 0.904 143 Q HN 0.364 nan 8.270 nan 0.000 0.420 144 V N 0.899 120.801 119.914 -0.020 0.000 2.332 144 V HA -0.329 3.791 4.120 0.000 0.000 0.248 144 V C 2.314 178.378 176.094 -0.050 0.000 1.055 144 V CA 2.251 64.528 62.300 -0.038 0.000 1.038 144 V CB -0.742 31.057 31.823 -0.041 0.000 0.651 144 V HN 0.373 nan 8.190 nan 0.000 0.450 145 R N -0.129 120.352 120.500 -0.032 0.000 2.091 145 R HA -0.205 4.135 4.340 0.000 0.000 0.238 145 R C 2.392 178.678 176.300 -0.023 0.000 1.136 145 R CA 1.739 57.823 56.100 -0.028 0.000 0.959 145 R CB -0.207 30.096 30.300 0.006 0.000 0.856 145 R HN 0.546 nan 8.270 nan 0.000 0.437 146 Q N 0.703 120.495 119.800 -0.014 0.000 2.020 146 Q HA -0.188 4.152 4.340 0.000 0.000 0.202 146 Q C 1.785 177.775 176.000 -0.016 0.000 0.982 146 Q CA 1.594 57.392 55.803 -0.009 0.000 0.838 146 Q CB -0.618 28.116 28.738 -0.005 0.000 0.899 146 Q HN 0.417 nan 8.270 nan 0.000 0.423 147 D N 0.900 121.286 120.400 -0.023 0.000 2.106 147 D HA -0.145 4.495 4.640 0.000 0.000 0.191 147 D C 1.950 178.228 176.300 -0.036 0.000 0.997 147 D CA 1.107 55.092 54.000 -0.025 0.000 0.834 147 D CB -0.229 40.554 40.800 -0.029 0.000 0.956 147 D HN 0.227 nan 8.370 nan 0.000 0.448 148 I N -0.061 120.464 120.570 -0.074 0.000 2.315 148 I HA -0.216 3.954 4.170 0.000 0.000 0.248 148 I C 2.296 178.381 176.117 -0.055 0.000 1.117 148 I CA 1.055 62.285 61.300 -0.116 0.000 1.404 148 I CB -0.522 37.316 38.000 -0.271 0.000 1.071 148 I HN 0.031 nan 8.210 nan 0.000 0.419 149 T N 0.814 115.349 114.554 -0.032 0.000 2.652 149 T HA -0.179 4.171 4.350 0.000 0.000 0.267 149 T C 2.139 176.851 174.700 0.020 0.000 1.039 149 T CA 2.067 64.171 62.100 0.006 0.000 1.153 149 T CB -0.387 68.489 68.868 0.013 0.000 0.863 149 T HN 0.516 nan 8.240 nan 0.000 0.428 150 S N 2.179 117.886 115.700 0.012 0.000 2.353 150 S HA -0.165 4.305 4.470 0.000 0.000 0.222 150 S C 2.069 176.687 174.600 0.031 0.000 1.035 150 S CA 1.012 59.221 58.200 0.016 0.000 1.025 150 S CB -0.486 62.719 63.200 0.008 0.000 0.902 150 S HN 0.421 nan 8.310 nan 0.000 0.440 151 R N 0.274 120.800 120.500 0.042 0.000 2.120 151 R HA 0.141 4.482 4.340 0.000 0.000 0.234 151 R C 2.048 178.443 176.300 0.158 0.000 1.123 151 R CA 0.912 57.062 56.100 0.083 0.000 0.975 151 R CB -0.471 29.874 30.300 0.075 0.000 0.866 151 R HN 0.278 nan 8.270 nan 0.000 0.446 152 L N 0.554 121.862 121.223 0.142 0.000 2.478 152 L HA -0.026 4.314 4.340 0.000 0.000 0.223 152 L C 1.529 178.499 176.870 0.166 0.000 1.140 152 L CA 1.662 56.631 54.840 0.214 0.000 0.842 152 L CB -0.330 41.814 42.059 0.141 0.000 0.953 152 L HN 0.063 nan 8.230 nan 0.000 0.452 153 T N -1.632 112.971 114.554 0.082 0.000 2.915 153 T HA -0.166 4.185 4.350 0.000 0.000 0.269 153 T C 1.801 176.485 174.700 -0.026 0.000 1.071 153 T CA 1.638 63.756 62.100 0.029 0.000 1.132 153 T CB -0.250 68.623 68.868 0.009 0.000 0.878 153 T HN 0.586 nan 8.240 nan 0.000 0.479 154 T N -0.476 114.025 114.554 -0.088 0.000 3.035 154 T HA -0.031 4.319 4.350 0.000 0.000 0.268 154 T C 1.435 175.871 174.700 -0.439 0.000 1.109 154 T CA 0.707 62.627 62.100 -0.299 0.000 1.119 154 T CB -0.349 68.251 68.868 -0.447 0.000 0.900 154 T HN 0.515 nan 8.240 nan 0.000 0.503 155 Y N 1.082 121.353 120.300 -0.049 0.000 2.559 155 Y HA 0.495 5.046 4.550 0.000 0.000 0.279 155 Y C 1.074 176.901 175.900 -0.122 0.000 1.117 155 Y CA -0.944 57.083 58.100 -0.123 0.000 1.263 155 Y CB 0.484 38.820 38.460 -0.207 0.000 1.230 155 Y HN 0.344 nan 8.280 nan 0.000 0.528 156 I N -0.545 120.062 120.570 0.062 0.000 2.603 156 I HA 0.482 4.652 4.170 0.000 0.000 0.300 156 I C -0.593 175.541 176.117 0.029 0.000 1.017 156 I CA -1.076 60.229 61.300 0.009 0.000 1.098 156 I CB 2.380 40.308 38.000 -0.121 0.000 1.279 156 I HN -0.031 nan 8.210 nan 0.000 0.437 157 E N 4.501 124.730 120.200 0.048 0.000 2.223 157 E HA 0.188 4.538 4.350 0.000 0.000 0.282 157 E C -0.100 176.536 176.600 0.059 0.000 1.046 157 E CA -0.115 56.310 56.400 0.043 0.000 0.857 157 E CB 0.661 30.385 29.700 0.040 0.000 1.055 157 E HN 0.797 nan 8.360 nan 0.000 0.409 158 S N 4.008 119.734 115.700 0.042 0.000 3.477 158 S HA -0.094 4.376 4.470 0.000 0.000 0.426 158 S C -2.506 172.136 174.600 0.070 0.000 0.874 158 S CA -0.105 58.122 58.200 0.045 0.000 1.341 158 S CB -0.783 62.440 63.200 0.039 0.000 0.917 158 S HN 0.547 nan 8.310 nan 0.000 0.607 159 P HA 0.322 nan 4.420 nan 0.000 0.281 159 P C -0.647 176.719 177.300 0.110 0.000 1.252 159 P CA -0.202 62.953 63.100 0.091 0.000 0.778 159 P CB 0.580 32.320 31.700 0.067 0.000 0.895 160 Q N 2.257 122.163 119.800 0.177 0.000 2.400 160 Q HA 0.416 4.756 4.340 0.000 0.000 0.255 160 Q C -0.570 175.645 176.000 0.360 0.000 1.008 160 Q CA -0.506 55.419 55.803 0.205 0.000 0.841 160 Q CB 1.437 30.275 28.738 0.168 0.000 1.220 160 Q HN 0.191 nan 8.270 nan 0.000 0.474 161 V N 2.067 122.139 119.914 0.264 0.000 2.680 161 V HA 0.479 4.599 4.120 0.000 0.000 0.309 161 V C -0.525 175.732 176.094 0.271 0.000 1.052 161 V CA -0.724 61.716 62.300 0.232 0.000 0.908 161 V CB 2.434 34.300 31.823 0.071 0.000 1.001 161 V HN 0.589 nan 8.190 nan 0.000 0.431 162 D N 1.806 122.356 120.400 0.249 0.000 2.477 162 D HA 0.787 5.427 4.640 0.000 0.000 0.234 162 D C -1.528 174.799 176.300 0.046 0.000 1.048 162 D CA -0.238 53.880 54.000 0.197 0.000 0.959 162 D CB 2.512 43.526 40.800 0.356 0.000 1.408 162 D HN 0.289 nan 8.370 nan 0.000 0.496 163 V N 1.395 121.330 119.914 0.034 0.000 2.711 163 V HA 0.639 4.759 4.120 0.000 0.000 0.304 163 V C -0.485 175.612 176.094 0.005 0.000 1.097 163 V CA -0.626 61.668 62.300 -0.010 0.000 0.906 163 V CB 1.515 33.318 31.823 -0.033 0.000 1.015 163 V HN 0.775 nan 8.190 nan 0.000 0.427 164 S N 4.346 120.036 115.700 -0.018 0.000 2.794 164 S HA 0.767 5.237 4.470 0.000 0.000 0.299 164 S C -1.175 173.365 174.600 -0.099 0.000 1.179 164 S CA -0.951 57.234 58.200 -0.025 0.000 0.838 164 S CB 2.070 65.268 63.200 -0.002 0.000 1.206 164 S HN 0.392 nan 8.310 nan 0.000 0.523 165 I N 1.808 122.255 120.570 -0.204 0.000 2.306 165 I HA 0.404 4.574 4.170 0.000 0.000 0.288 165 I C 1.304 177.182 176.117 -0.399 0.000 1.036 165 I CA -0.644 60.386 61.300 -0.450 0.000 1.221 165 I CB 0.267 37.590 38.000 -1.129 0.000 1.385 165 I HN 0.968 nan 8.210 nan 0.000 0.472 166 A N 5.390 128.066 122.820 -0.241 0.000 2.014 166 A HA 0.376 4.696 4.320 0.000 0.000 0.218 166 A C 1.079 178.566 177.584 -0.161 0.000 1.163 166 A CA 1.107 53.059 52.037 -0.143 0.000 0.652 166 A CB 0.126 19.088 19.000 -0.065 0.000 0.808 166 A HN 0.774 nan 8.150 nan 0.000 0.449 167 A N -1.100 121.561 122.820 -0.264 0.000 2.456 167 A HA 0.615 4.935 4.320 0.000 0.000 0.288 167 A C -1.180 176.242 177.584 -0.269 0.000 1.042 167 A CA -0.513 51.411 52.037 -0.188 0.000 0.738 167 A CB 0.351 19.270 19.000 -0.134 0.000 1.266 167 A HN 0.175 nan 8.150 nan 0.000 0.407 168 F N 2.342 122.240 119.950 -0.086 0.000 2.406 168 F HA 0.394 4.921 4.527 0.000 0.000 0.358 168 F C 1.469 177.239 175.800 -0.049 0.000 1.161 168 F CA 0.113 58.064 58.000 -0.082 0.000 1.185 168 F CB 0.962 39.867 39.000 -0.158 0.000 1.421 168 F HN 0.722 nan 8.300 nan 0.000 0.576 169 R N 0.008 120.550 120.500 0.070 0.000 2.394 169 R HA 0.018 4.358 4.340 0.000 0.000 0.220 169 R C 2.022 178.333 176.300 0.019 0.000 0.887 169 R CA 0.796 56.900 56.100 0.007 0.000 1.034 169 R CB 0.425 30.660 30.300 -0.109 0.000 1.179 169 R HN 0.580 nan 8.270 nan 0.000 0.561 170 S N 0.331 116.054 115.700 0.038 0.000 2.406 170 S HA -0.003 4.468 4.470 0.000 0.000 0.224 170 S C 0.784 175.318 174.600 -0.110 0.000 1.030 170 S CA 0.242 58.427 58.200 -0.026 0.000 0.958 170 S CB 0.145 63.324 63.200 -0.035 0.000 0.811 170 S HN 0.129 nan 8.310 nan 0.000 0.489 171 Q N 1.295 121.088 119.800 -0.011 0.000 2.337 171 Q HA 0.688 5.028 4.340 0.000 0.000 0.266 171 Q C -0.940 175.186 176.000 0.211 0.000 1.023 171 Q CA -0.696 55.094 55.803 -0.021 0.000 0.829 171 Q CB 2.176 30.923 28.738 0.015 0.000 1.306 171 Q HN 0.541 nan 8.270 nan 0.000 0.449 172 K N -0.877 119.755 120.400 0.388 0.000 2.607 172 K HA 0.724 5.044 4.320 0.000 0.000 0.287 172 K C -1.607 174.887 176.600 -0.177 0.000 0.996 172 K CA -0.795 55.519 56.287 0.046 0.000 0.876 172 K CB 1.287 33.762 32.500 -0.043 0.000 1.496 172 K HN 0.339 nan 8.250 nan 0.000 0.415 173 V N 1.043 120.765 119.914 -0.319 0.000 2.962 173 V HA 0.434 4.554 4.120 0.000 0.000 0.313 173 V C -1.599 174.191 176.094 -0.507 0.000 1.099 173 V CA -0.895 61.182 62.300 -0.371 0.000 0.971 173 V CB 1.688 33.434 31.823 -0.128 0.000 1.028 173 V HN 0.698 nan 8.190 nan 0.000 0.430 174 Y N 1.604 121.926 120.300 0.036 0.000 2.417 174 Y HA 0.545 5.095 4.550 0.000 0.000 0.336 174 Y C 0.083 176.018 175.900 0.058 0.000 0.961 174 Y CA -0.912 57.215 58.100 0.044 0.000 1.215 174 Y CB 1.438 39.921 38.460 0.038 0.000 1.120 174 Y HN 0.293 nan 8.280 nan 0.000 0.499 175 V N 4.345 124.351 119.914 0.154 0.000 2.270 175 V HA 0.320 4.440 4.120 0.000 0.000 0.263 175 V C 0.097 176.272 176.094 0.134 0.000 1.066 175 V CA -0.567 61.804 62.300 0.119 0.000 0.857 175 V CB -0.186 31.672 31.823 0.059 0.000 1.099 175 V HN 0.878 nan 8.190 nan 0.000 0.476 176 T N 0.713 115.378 114.554 0.185 0.000 2.949 176 T HA 0.972 5.322 4.350 0.000 0.000 0.287 176 T C 0.377 175.182 174.700 0.175 0.000 1.034 176 T CA -0.073 62.147 62.100 0.200 0.000 1.018 176 T CB 2.259 71.279 68.868 0.253 0.000 1.135 176 T HN 1.330 nan 8.240 nan 0.000 0.532 177 G N 0.552 109.433 108.800 0.136 0.000 2.337 177 G HA2 -0.027 3.933 3.960 0.000 0.000 0.197 177 G HA3 -0.027 3.933 3.960 0.000 0.000 0.197 177 G C -0.913 173.932 174.900 -0.091 0.000 1.238 177 G CA -0.705 44.331 45.100 -0.106 0.000 1.119 177 G HN 0.711 nan 8.290 nan 0.000 0.514 178 E N 1.141 121.235 120.200 -0.177 0.000 2.392 178 E HA 0.353 4.703 4.350 0.000 0.000 0.307 178 E C 0.815 177.370 176.600 -0.074 0.000 1.505 178 E CA 0.303 56.643 56.400 -0.100 0.000 1.716 178 E CB 0.199 29.833 29.700 -0.110 0.000 1.450 178 E HN 1.033 nan 8.360 nan 0.000 0.484 179 V N -2.984 116.902 119.914 -0.048 0.000 2.850 179 V HA 0.649 4.769 4.120 0.000 0.000 0.315 179 V C 1.460 177.543 176.094 -0.018 0.000 1.064 179 V CA -0.451 61.832 62.300 -0.029 0.000 0.979 179 V CB 1.649 33.463 31.823 -0.014 0.000 1.039 179 V HN 0.164 nan 8.190 nan 0.000 0.452 180 A N 2.734 125.543 122.820 -0.018 0.000 1.884 180 A HA -0.143 4.177 4.320 0.000 0.000 0.219 180 A C 0.984 178.565 177.584 -0.004 0.000 1.197 180 A CA 2.212 54.240 52.037 -0.015 0.000 0.637 180 A CB -1.078 17.912 19.000 -0.016 0.000 0.827 180 A HN 1.011 nan 8.150 nan 0.000 0.450 181 N N -0.285 118.416 118.700 0.001 0.000 2.623 181 N HA 0.397 5.137 4.740 0.000 0.000 0.256 181 N C -1.242 174.281 175.510 0.021 0.000 1.045 181 N CA -0.260 52.797 53.050 0.011 0.000 0.863 181 N CB 1.807 40.299 38.487 0.008 0.000 1.182 181 N HN 0.171 nan 8.380 nan 0.000 0.523 182 S N 1.085 116.804 115.700 0.031 0.000 2.576 182 S HA 0.756 5.226 4.470 0.000 0.000 0.276 182 S C 0.797 175.433 174.600 0.060 0.000 1.339 182 S CA -0.349 57.882 58.200 0.052 0.000 1.039 182 S CB 1.257 64.495 63.200 0.064 0.000 0.902 182 S HN 0.756 nan 8.310 nan 0.000 0.516 183 G N 1.285 110.134 108.800 0.081 0.000 2.356 183 G HA2 0.209 4.169 3.960 0.000 0.000 0.300 183 G HA3 0.209 4.169 3.960 0.000 0.000 0.300 183 G C -1.795 173.163 174.900 0.097 0.000 1.331 183 G CA -1.138 44.016 45.100 0.090 0.000 0.905 183 G HN 0.557 nan 8.290 nan 0.000 0.587 184 K N 0.034 120.491 120.400 0.094 0.000 2.219 184 K HA 0.493 4.813 4.320 0.000 0.000 0.258 184 K C -0.225 176.366 176.600 -0.014 0.000 1.008 184 K CA -0.022 56.282 56.287 0.029 0.000 0.928 184 K CB 0.682 33.203 32.500 0.035 0.000 0.983 184 K HN 0.521 nan 8.250 nan 0.000 0.484 185 Q N 0.490 120.251 119.800 -0.065 0.000 2.271 185 Q HA 0.345 4.686 4.340 0.000 0.000 0.268 185 Q C -1.257 174.698 176.000 -0.074 0.000 1.021 185 Q CA -0.769 54.999 55.803 -0.059 0.000 0.802 185 Q CB 2.210 30.913 28.738 -0.058 0.000 1.282 185 Q HN 0.716 nan 8.270 nan 0.000 0.431 186 A N 3.303 126.084 122.820 -0.065 0.000 2.498 186 A HA 0.248 4.568 4.320 0.000 0.000 0.239 186 A C 0.084 177.602 177.584 -0.110 0.000 1.068 186 A CA -0.186 51.816 52.037 -0.059 0.000 0.766 186 A CB 0.192 19.162 19.000 -0.049 0.000 1.003 186 A HN 0.617 nan 8.150 nan 0.000 0.497 187 I N 3.180 123.736 120.570 -0.024 0.000 2.396 187 I HA 0.200 4.371 4.170 0.000 0.000 0.289 187 I C 1.205 177.200 176.117 -0.203 0.000 1.056 187 I CA 0.738 62.040 61.300 0.003 0.000 1.365 187 I CB 0.002 38.122 38.000 0.200 0.000 1.407 187 I HN 0.921 nan 8.210 nan 0.000 0.509 188 T N 2.872 117.137 114.554 -0.482 0.000 2.678 188 T HA 0.278 4.628 4.350 0.000 0.000 0.260 188 T C 0.999 175.330 174.700 -0.614 0.000 0.932 188 T CA -0.685 60.615 62.100 -1.332 0.000 1.043 188 T CB 0.983 68.898 68.868 -1.588 0.000 1.413 188 T HN 0.545 nan 8.240 nan 0.000 0.568 189 N N 0.041 118.403 118.700 -0.564 0.000 2.461 189 N HA 0.079 4.819 4.740 0.000 0.000 0.188 189 N C 0.130 175.728 175.510 0.146 0.000 1.134 189 N CA 0.041 53.118 53.050 0.045 0.000 0.878 189 N CB -0.155 38.409 38.487 0.129 0.000 0.972 189 N HN 0.644 nan 8.380 nan 0.000 0.456 190 I N 1.286 121.795 120.570 -0.102 0.000 2.404 190 I HA 0.348 4.518 4.170 0.000 0.000 0.293 190 I C -2.375 173.459 176.117 -0.470 0.000 0.992 190 I CA -2.381 58.791 61.300 -0.213 0.000 1.149 190 I CB 1.870 39.750 38.000 -0.201 0.000 1.315 190 I HN -0.312 nan 8.210 nan 0.000 0.446 191 P HA 0.050 nan 4.420 nan 0.000 0.267 191 P C -0.907 176.104 177.300 -0.482 0.000 1.201 191 P CA -0.131 62.389 63.100 -0.966 0.000 0.775 191 P CB 0.556 31.821 31.700 -0.725 0.000 0.854 192 L N 2.741 123.731 121.223 -0.389 0.000 2.406 192 L HA 0.463 4.803 4.340 0.000 0.000 0.270 192 L C -0.115 176.639 176.870 -0.193 0.000 0.982 192 L CA -0.028 54.671 54.840 -0.236 0.000 0.843 192 L CB 1.125 43.072 42.059 -0.187 0.000 1.225 192 L HN 0.463 nan 8.230 nan 0.000 0.412 193 T N 0.655 115.121 114.554 -0.146 0.000 2.937 193 T HA 0.447 4.797 4.350 0.000 0.000 0.283 193 T C 1.347 176.018 174.700 -0.048 0.000 1.012 193 T CA -0.348 61.696 62.100 -0.094 0.000 0.997 193 T CB 1.281 70.095 68.868 -0.090 0.000 1.136 193 T HN 0.210 nan 8.240 nan 0.000 0.551 194 V N 0.888 120.802 119.914 -0.000 0.000 2.278 194 V HA -0.224 3.896 4.120 0.000 0.000 0.251 194 V C 2.805 178.900 176.094 0.002 0.000 1.062 194 V CA 1.951 64.265 62.300 0.022 0.000 1.038 194 V CB -0.959 30.908 31.823 0.073 0.000 0.646 194 V HN 0.787 nan 8.190 nan 0.000 0.447 195 M N -0.549 119.044 119.600 -0.012 0.000 2.108 195 M HA -0.174 4.306 4.480 0.000 0.000 0.261 195 M C 2.080 178.362 176.300 -0.031 0.000 1.066 195 M CA 1.809 57.097 55.300 -0.019 0.000 1.107 195 M CB -1.223 31.358 32.600 -0.031 0.000 1.356 195 M HN 0.448 nan 8.290 nan 0.000 0.406 196 D N 0.192 120.560 120.400 -0.052 0.000 2.097 196 D HA -0.095 4.545 4.640 0.000 0.000 0.195 196 D C 1.864 178.133 176.300 -0.051 0.000 0.989 196 D CA 1.669 55.630 54.000 -0.065 0.000 0.827 196 D CB -0.076 40.663 40.800 -0.100 0.000 0.966 196 D HN 0.335 nan 8.370 nan 0.000 0.456 197 A N 0.976 123.770 122.820 -0.043 0.000 1.969 197 A HA -0.100 4.220 4.320 0.000 0.000 0.218 197 A C 2.194 179.771 177.584 -0.013 0.000 1.169 197 A CA 0.646 52.665 52.037 -0.030 0.000 0.635 197 A CB -0.294 18.693 19.000 -0.021 0.000 0.810 197 A HN 0.113 nan 8.150 nan 0.000 0.445 198 I N 0.524 121.091 120.570 -0.005 0.000 2.286 198 I HA -0.173 3.997 4.170 0.000 0.000 0.245 198 I C 1.957 178.073 176.117 -0.001 0.000 1.104 198 I CA 1.106 62.409 61.300 0.006 0.000 1.397 198 I CB -1.519 36.494 38.000 0.021 0.000 1.072 198 I HN 0.410 nan 8.210 nan 0.000 0.417 199 N N 1.132 119.826 118.700 -0.009 0.000 2.171 199 N HA -0.066 4.674 4.740 0.000 0.000 0.184 199 N C 1.862 177.361 175.510 -0.018 0.000 1.021 199 N CA 1.335 54.377 53.050 -0.013 0.000 0.854 199 N CB 0.141 38.616 38.487 -0.019 0.000 0.994 199 N HN 0.264 nan 8.380 nan 0.000 0.426 200 A N 1.028 123.833 122.820 -0.025 0.000 2.125 200 A HA 0.074 4.394 4.320 0.000 0.000 0.219 200 A C 2.068 179.642 177.584 -0.016 0.000 1.156 200 A CA 1.381 53.402 52.037 -0.026 0.000 0.671 200 A CB -0.267 18.709 19.000 -0.039 0.000 0.794 200 A HN 0.324 nan 8.150 nan 0.000 0.459 201 A N -1.957 120.857 122.820 -0.010 0.000 2.251 201 A HA 0.432 4.752 4.320 0.000 0.000 0.209 201 A C 1.689 179.270 177.584 -0.006 0.000 1.187 201 A CA 1.113 53.148 52.037 -0.003 0.000 0.823 201 A CB -0.698 18.304 19.000 0.003 0.000 0.846 201 A HN 1.775 nan 8.150 nan 0.000 0.486 202 G N -2.597 106.197 108.800 -0.009 0.000 2.157 202 G HA2 0.279 4.239 3.960 0.000 0.000 0.239 202 G HA3 0.279 4.239 3.960 0.000 0.000 0.239 202 G C 1.317 176.208 174.900 -0.015 0.000 0.982 202 G CA 0.391 45.484 45.100 -0.012 0.000 0.650 202 G HN 2.399 nan 8.290 nan 0.000 0.527 203 G N -1.411 107.382 108.800 -0.012 0.000 2.610 203 G HA2 0.166 4.126 3.960 0.000 0.000 0.304 203 G HA3 0.166 4.126 3.960 0.000 0.000 0.304 203 G C -0.219 174.669 174.900 -0.019 0.000 1.309 203 G CA -0.317 44.776 45.100 -0.013 0.000 0.906 203 G HN 1.209 nan 8.290 nan 0.000 0.521 204 L N 0.625 121.830 121.223 -0.030 0.000 2.357 204 L HA 0.678 5.018 4.340 0.000 0.000 0.273 204 L C 1.328 178.156 176.870 -0.070 0.000 1.080 204 L CA -0.303 54.510 54.840 -0.046 0.000 0.803 204 L CB 1.264 43.291 42.059 -0.054 0.000 1.174 204 L HN 1.182 nan 8.230 nan 0.000 0.443 205 A N 1.619 124.397 122.820 -0.070 0.000 2.296 205 A HA 0.581 4.901 4.320 0.000 0.000 0.264 205 A C 1.126 178.651 177.584 -0.099 0.000 1.097 205 A CA 0.382 52.377 52.037 -0.071 0.000 0.811 205 A CB 0.397 19.363 19.000 -0.056 0.000 1.072 205 A HN 0.926 nan 8.150 nan 0.000 0.495 206 A N 0.461 123.227 122.820 -0.091 0.000 1.834 206 A HA -0.106 4.214 4.320 0.000 0.000 0.216 206 A C 0.936 178.444 177.584 -0.126 0.000 1.203 206 A CA 1.936 53.908 52.037 -0.109 0.000 0.621 206 A CB -1.004 17.946 19.000 -0.083 0.000 0.841 206 A HN 0.921 nan 8.150 nan 0.000 0.446 207 D N -0.074 120.270 120.400 -0.093 0.000 2.845 207 D HA 0.506 5.146 4.640 0.000 0.000 0.235 207 D C -0.265 175.988 176.300 -0.079 0.000 1.158 207 D CA 0.407 54.355 54.000 -0.086 0.000 0.990 207 D CB -0.207 40.556 40.800 -0.061 0.000 1.094 207 D HN 0.409 nan 8.370 nan 0.000 0.486 208 A N 0.841 123.600 122.820 -0.101 0.000 2.304 208 A HA 0.359 4.679 4.320 0.000 0.000 0.323 208 A C -0.097 177.483 177.584 -0.007 0.000 1.195 208 A CA -0.924 51.070 52.037 -0.073 0.000 0.826 208 A CB 0.930 19.882 19.000 -0.080 0.000 1.184 208 A HN 0.196 nan 8.150 nan 0.000 0.496 209 D N 3.826 124.241 120.400 0.025 0.000 2.600 209 D HA 0.002 4.643 4.640 0.000 0.000 0.226 209 D C 1.065 177.493 176.300 0.213 0.000 1.119 209 D CA -0.483 53.585 54.000 0.113 0.000 1.051 209 D CB -0.089 40.742 40.800 0.052 0.000 1.106 209 D HN 0.617 nan 8.370 nan 0.000 0.491 210 W N 2.621 123.893 121.300 -0.046 0.000 2.721 210 W HA -0.001 4.659 4.660 0.000 0.000 0.245 210 W C 0.701 177.227 176.519 0.011 0.000 1.276 210 W CA -0.107 57.225 57.345 -0.021 0.000 1.342 210 W CB -0.903 28.555 29.460 -0.003 0.000 1.135 210 W HN 0.221 nan 8.180 nan 0.000 0.654 211 R N 0.602 121.071 120.500 -0.052 0.000 2.276 211 R HA 0.040 4.380 4.340 0.000 0.000 0.196 211 R C 0.427 176.690 176.300 -0.062 0.000 0.961 211 R CA 0.617 56.601 56.100 -0.194 0.000 1.024 211 R CB -0.095 30.092 30.300 -0.189 0.000 0.940 211 R HN 0.034 nan 8.270 nan 0.000 0.480 212 N N 0.392 119.095 118.700 0.005 0.000 2.553 212 N HA 0.105 4.845 4.740 0.000 0.000 0.298 212 N C -0.879 174.655 175.510 0.041 0.000 1.596 212 N CA -0.077 52.987 53.050 0.024 0.000 0.910 212 N CB 1.501 40.012 38.487 0.040 0.000 1.336 212 N HN -0.143 nan 8.380 nan 0.000 0.497 213 V N 1.061 120.993 119.914 0.030 0.000 2.740 213 V HA 0.125 4.246 4.120 0.000 0.000 0.303 213 V C 0.625 176.755 176.094 0.059 0.000 1.054 213 V CA -0.160 62.160 62.300 0.032 0.000 1.106 213 V CB 1.478 33.319 31.823 0.030 0.000 0.957 213 V HN -0.012 nan 8.190 nan 0.000 0.486 214 V N 5.990 125.967 119.914 0.104 0.000 2.326 214 V HA 0.338 4.458 4.120 0.000 0.000 0.281 214 V C -0.366 175.792 176.094 0.106 0.000 1.015 214 V CA -0.480 61.893 62.300 0.123 0.000 0.823 214 V CB 1.321 33.268 31.823 0.207 0.000 1.009 214 V HN 0.645 nan 8.190 nan 0.000 0.436 215 L N 5.423 126.670 121.223 0.039 0.000 2.257 215 L HA 0.607 4.947 4.340 0.000 0.000 0.290 215 L C 0.400 177.296 176.870 0.043 0.000 1.044 215 L CA 0.664 55.520 54.840 0.027 0.000 0.810 215 L CB 1.479 43.498 42.059 -0.067 0.000 1.193 215 L HN 0.653 nan 8.230 nan 0.000 0.425 216 T N 4.416 119.018 114.554 0.080 0.000 2.910 216 T HA 0.272 4.622 4.350 0.000 0.000 0.323 216 T C -0.895 173.880 174.700 0.125 0.000 1.091 216 T CA -0.052 62.094 62.100 0.076 0.000 0.960 216 T CB -0.380 68.523 68.868 0.058 0.000 1.024 216 T HN 0.581 nan 8.240 nan 0.000 0.509 217 H N 3.050 122.122 119.070 0.004 0.000 2.539 217 H HA 0.344 4.900 4.556 0.000 0.000 0.332 217 H C 0.341 175.661 175.328 -0.013 0.000 1.031 217 H CA -0.746 55.308 56.048 0.010 0.000 1.206 217 H CB 0.227 30.000 29.762 0.019 0.000 1.446 217 H HN 0.700 nan 8.280 nan 0.000 0.496 218 N N 3.855 122.297 118.700 -0.430 0.000 2.696 218 N HA -0.204 4.537 4.740 0.000 0.000 0.256 218 N C 0.138 175.537 175.510 -0.186 0.000 1.031 218 N CA 0.462 53.291 53.050 -0.370 0.000 0.730 218 N CB -0.812 37.336 38.487 -0.565 0.000 0.894 218 N HN 1.153 nan 8.380 nan 0.000 0.544 219 G N 0.743 109.482 108.800 -0.102 0.000 2.372 219 G HA2 -0.323 3.637 3.960 0.000 0.000 0.297 219 G HA3 -0.323 3.637 3.960 0.000 0.000 0.297 219 G C -0.254 174.615 174.900 -0.052 0.000 1.005 219 G CA 1.065 46.128 45.100 -0.061 0.000 1.173 219 G HN 0.628 nan 8.290 nan 0.000 0.511 220 K N 0.541 120.920 120.400 -0.036 0.000 2.619 220 K HA 0.261 4.581 4.320 0.000 0.000 0.251 220 K C -0.788 175.814 176.600 0.005 0.000 0.987 220 K CA -0.972 55.305 56.287 -0.017 0.000 0.844 220 K CB 1.100 33.586 32.500 -0.023 0.000 1.237 220 K HN 0.065 nan 8.250 nan 0.000 0.447 221 D N 2.472 122.874 120.400 0.004 0.000 2.525 221 D HA 0.046 4.687 4.640 0.000 0.000 0.235 221 D C -0.594 175.709 176.300 0.005 0.000 1.137 221 D CA 0.977 54.983 54.000 0.011 0.000 0.868 221 D CB 1.113 41.920 40.800 0.012 0.000 1.180 221 D HN 0.404 nan 8.370 nan 0.000 0.465 222 T N 2.277 116.829 114.554 -0.004 0.000 2.991 222 T HA 0.242 4.592 4.350 0.000 0.000 0.303 222 T C 0.035 174.721 174.700 -0.024 0.000 1.015 222 T CA -0.809 61.270 62.100 -0.035 0.000 1.007 222 T CB 2.057 70.851 68.868 -0.123 0.000 1.034 222 T HN 0.139 nan 8.240 nan 0.000 0.446 223 K N 2.641 123.039 120.400 -0.003 0.000 2.144 223 K HA 0.685 5.005 4.320 0.000 0.000 0.270 223 K C -0.933 175.678 176.600 0.018 0.000 1.005 223 K CA -0.587 55.708 56.287 0.014 0.000 0.932 223 K CB 0.657 33.169 32.500 0.019 0.000 1.021 223 K HN 0.521 nan 8.250 nan 0.000 0.462 224 I N 2.053 122.636 120.570 0.022 0.000 2.548 224 I HA 0.054 4.224 4.170 0.000 0.000 0.287 224 I C -0.790 175.327 176.117 -0.000 0.000 1.103 224 I CA -0.551 60.771 61.300 0.037 0.000 1.049 224 I CB 2.104 40.135 38.000 0.051 0.000 1.232 224 I HN 0.475 nan 8.210 nan 0.000 0.429 225 S N 6.648 122.330 115.700 -0.031 0.000 2.420 225 S HA 0.450 4.920 4.470 0.000 0.000 0.313 225 S C 0.852 175.360 174.600 -0.153 0.000 1.079 225 S CA -0.604 57.529 58.200 -0.111 0.000 1.104 225 S CB 0.611 63.749 63.200 -0.103 0.000 0.969 225 S HN 0.631 nan 8.310 nan 0.000 0.471 226 L N 4.574 125.693 121.223 -0.173 0.000 2.395 226 L HA 0.037 4.377 4.340 0.000 0.000 0.218 226 L C 2.010 178.665 176.870 -0.360 0.000 1.130 226 L CA 0.655 55.431 54.840 -0.107 0.000 0.826 226 L CB -0.571 41.580 42.059 0.152 0.000 0.941 226 L HN 0.806 nan 8.230 nan 0.000 0.451 227 Y N 1.444 121.113 120.300 -1.050 0.000 2.089 227 Y HA -0.286 4.264 4.550 0.000 0.000 0.282 227 Y C 2.539 178.157 175.900 -0.471 0.000 1.139 227 Y CA 1.440 58.819 58.100 -1.202 0.000 1.123 227 Y CB -0.435 37.259 38.460 -1.277 0.000 0.980 227 Y HN 0.061 nan 8.280 nan 0.000 0.493 228 A N 0.778 123.264 122.820 -0.556 0.000 1.908 228 A HA -0.175 4.145 4.320 0.000 0.000 0.218 228 A C 2.459 179.849 177.584 -0.324 0.000 1.181 228 A CA 1.853 53.613 52.037 -0.461 0.000 0.627 228 A CB -1.241 17.631 19.000 -0.212 0.000 0.818 228 A HN 0.648 nan 8.150 nan 0.000 0.445 229 L N -1.177 119.909 121.223 -0.227 0.000 1.961 229 L HA -0.152 4.188 4.340 0.000 0.000 0.209 229 L C 2.847 179.642 176.870 -0.126 0.000 1.075 229 L CA 1.866 56.622 54.840 -0.140 0.000 0.749 229 L CB -0.260 41.752 42.059 -0.078 0.000 0.890 229 L HN 0.434 nan 8.230 nan 0.000 0.433 230 M N -1.385 118.162 119.600 -0.088 0.000 2.236 230 M HA -0.196 4.284 4.480 0.000 0.000 0.266 230 M C 2.175 178.457 176.300 -0.030 0.000 1.070 230 M CA 1.519 56.812 55.300 -0.011 0.000 1.137 230 M CB -0.247 32.417 32.600 0.108 0.000 1.378 230 M HN 0.327 nan 8.290 nan 0.000 0.426 231 Q N 0.330 120.066 119.800 -0.106 0.000 2.204 231 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 231 Q C 1.598 177.467 176.000 -0.219 0.000 0.946 231 Q CA 0.846 56.582 55.803 -0.111 0.000 0.859 231 Q CB 0.492 29.198 28.738 -0.052 0.000 0.946 231 Q HN 0.163 nan 8.270 nan 0.000 0.474 232 K N -1.176 119.007 120.400 -0.362 0.000 2.348 232 K HA 0.237 4.558 4.320 0.000 0.000 0.194 232 K C 0.837 177.327 176.600 -0.183 0.000 1.052 232 K CA 0.846 56.953 56.287 -0.301 0.000 1.004 232 K CB 0.944 33.189 32.500 -0.425 0.000 0.873 232 K HN 0.304 nan 8.250 nan 0.000 0.523 233 G N 2.778 111.480 108.800 -0.165 0.000 2.142 233 G HA2 -0.219 3.741 3.960 0.000 0.000 0.225 233 G HA3 -0.219 3.741 3.960 0.000 0.000 0.225 233 G C -0.657 174.178 174.900 -0.107 0.000 1.015 233 G CA 0.143 45.176 45.100 -0.112 0.000 0.716 233 G HN 0.288 nan 8.290 nan 0.000 0.508 234 D N 0.597 120.919 120.400 -0.129 0.000 2.468 234 D HA 0.387 5.027 4.640 0.000 0.000 0.218 234 D C 1.741 177.981 176.300 -0.100 0.000 1.155 234 D CA -0.595 53.339 54.000 -0.109 0.000 0.924 234 D CB -0.098 40.630 40.800 -0.119 0.000 1.029 234 D HN 0.239 nan 8.370 nan 0.000 0.515 235 L N 2.524 123.693 121.223 -0.091 0.000 2.650 235 L HA 0.002 4.342 4.340 0.000 0.000 0.235 235 L C 1.938 178.734 176.870 -0.124 0.000 1.149 235 L CA 0.186 54.967 54.840 -0.098 0.000 0.887 235 L CB -0.282 41.727 42.059 -0.084 0.000 1.021 235 L HN 0.320 nan 8.230 nan 0.000 0.441 236 T N -0.623 113.864 114.554 -0.113 0.000 2.962 236 T HA -0.117 4.233 4.350 0.000 0.000 0.270 236 T C 1.832 176.434 174.700 -0.164 0.000 1.088 236 T CA 1.057 63.083 62.100 -0.125 0.000 1.127 236 T CB -0.017 68.807 68.868 -0.074 0.000 0.883 236 T HN 0.328 nan 8.240 nan 0.000 0.493 237 Q N 0.816 120.547 119.800 -0.115 0.000 2.451 237 Q HA 0.182 4.522 4.340 0.000 0.000 0.206 237 Q C 0.604 176.570 176.000 -0.057 0.000 0.947 237 Q CA 0.133 55.916 55.803 -0.033 0.000 0.937 237 Q CB -0.163 28.561 28.738 -0.023 0.000 1.025 237 Q HN 0.334 nan 8.270 nan 0.000 0.511 238 N N 0.805 119.380 118.700 -0.208 0.000 2.498 238 N HA 0.143 4.883 4.740 0.000 0.000 0.287 238 N C -1.377 173.892 175.510 -0.403 0.000 1.097 238 N CA 0.001 52.951 53.050 -0.166 0.000 0.973 238 N CB 0.536 38.953 38.487 -0.117 0.000 1.153 238 N HN -0.016 nan 8.380 nan 0.000 0.472 239 H N 0.501 119.555 119.070 -0.026 0.000 2.865 239 H HA 0.364 4.920 4.556 0.000 0.000 0.362 239 H C -0.907 174.393 175.328 -0.048 0.000 1.114 239 H CA -0.796 55.241 56.048 -0.018 0.000 1.208 239 H CB 1.375 31.136 29.762 -0.001 0.000 1.727 239 H HN 0.362 nan 8.280 nan 0.000 0.534 240 L N 3.161 124.420 121.223 0.059 0.000 2.416 240 L HA 0.260 4.600 4.340 0.000 0.000 0.272 240 L C -1.044 175.750 176.870 -0.126 0.000 1.161 240 L CA 0.115 54.902 54.840 -0.088 0.000 0.845 240 L CB 0.086 42.062 42.059 -0.139 0.000 1.119 240 L HN 0.507 nan 8.230 nan 0.000 0.464 241 L N 5.958 127.056 121.223 -0.209 0.000 2.307 241 L HA 0.403 4.743 4.340 0.000 0.000 0.282 241 L C -0.801 175.896 176.870 -0.288 0.000 1.051 241 L CA -0.555 54.205 54.840 -0.133 0.000 0.804 241 L CB 0.891 42.911 42.059 -0.066 0.000 1.197 241 L HN 0.569 nan 8.230 nan 0.000 0.431 242 Y N -0.183 120.114 120.300 -0.003 0.000 2.621 242 Y HA 0.299 4.850 4.550 0.000 0.000 0.334 242 Y C 0.519 176.496 175.900 0.127 0.000 1.074 242 Y CA -0.771 57.385 58.100 0.093 0.000 1.149 242 Y CB 0.951 39.486 38.460 0.126 0.000 1.302 242 Y HN 0.458 nan 8.280 nan 0.000 0.501 243 H N 0.414 119.626 119.070 0.236 0.000 2.964 243 H HA 0.188 4.744 4.556 0.000 0.000 0.328 243 H C 0.921 176.337 175.328 0.146 0.000 1.030 243 H CA 1.611 57.739 56.048 0.134 0.000 1.445 243 H CB 0.338 30.171 29.762 0.118 0.000 1.449 243 H HN 0.936 nan 8.280 nan 0.000 0.581 244 G N 4.478 112.976 108.800 -0.502 0.000 2.258 244 G HA2 -0.258 3.702 3.960 0.000 0.000 0.233 244 G HA3 -0.258 3.702 3.960 0.000 0.000 0.233 244 G C 0.021 174.927 174.900 0.009 0.000 1.006 244 G CA 0.163 45.071 45.100 -0.320 0.000 0.620 244 G HN 0.680 nan 8.290 nan 0.000 0.511 245 D N 0.731 121.166 120.400 0.059 0.000 2.443 245 D HA 0.396 5.036 4.640 0.000 0.000 0.234 245 D C 0.901 177.296 176.300 0.159 0.000 1.172 245 D CA 0.663 54.745 54.000 0.137 0.000 0.878 245 D CB 0.575 41.462 40.800 0.145 0.000 1.204 245 D HN 0.470 nan 8.370 nan 0.000 0.453 246 I N 1.431 122.103 120.570 0.171 0.000 2.465 246 I HA 0.227 4.397 4.170 0.000 0.000 0.291 246 I C -0.724 175.490 176.117 0.161 0.000 1.014 246 I CA -1.008 60.411 61.300 0.200 0.000 1.093 246 I CB 1.716 39.816 38.000 0.168 0.000 1.267 246 I HN 0.009 nan 8.210 nan 0.000 0.431 247 L N 7.382 128.706 121.223 0.169 0.000 2.324 247 L HA 0.487 4.827 4.340 0.000 0.000 0.274 247 L C -1.305 175.685 176.870 0.201 0.000 1.012 247 L CA -0.230 54.697 54.840 0.145 0.000 0.859 247 L CB 0.904 43.017 42.059 0.090 0.000 1.224 247 L HN 0.389 nan 8.230 nan 0.000 0.429 248 F N 5.950 125.929 119.950 0.049 0.000 2.427 248 F HA 0.644 5.171 4.527 0.000 0.000 0.346 248 F C -0.595 175.234 175.800 0.048 0.000 1.120 248 F CA -0.787 57.241 58.000 0.047 0.000 1.033 248 F CB 0.982 40.005 39.000 0.039 0.000 1.126 248 F HN 0.302 nan 8.300 nan 0.000 0.462 249 I N 8.821 128.965 120.570 -0.710 0.000 2.330 249 I HA 0.357 4.528 4.170 0.000 0.000 0.286 249 I C -2.275 173.273 176.117 -0.948 0.000 1.025 249 I CA -2.345 58.606 61.300 -0.581 0.000 1.197 249 I CB 0.745 38.592 38.000 -0.256 0.000 1.358 249 I HN 0.426 nan 8.210 nan 0.000 0.467 250 P HA 0.190 nan 4.420 nan 0.000 0.272 250 P C -0.375 176.830 177.300 -0.157 0.000 1.230 250 P CA -0.356 62.538 63.100 -0.344 0.000 0.788 250 P CB 0.557 32.252 31.700 -0.008 0.000 0.949 251 S N 0.784 116.461 115.700 -0.038 0.000 2.681 251 S HA 0.177 4.647 4.470 0.000 0.000 0.270 251 S C 0.941 175.539 174.600 -0.003 0.000 1.209 251 S CA -0.549 57.639 58.200 -0.019 0.000 0.988 251 S CB 0.064 63.271 63.200 0.012 0.000 1.006 251 S HN 0.506 nan 8.310 nan 0.000 0.558 252 N N -0.138 118.551 118.700 -0.018 0.000 2.515 252 N HA -0.019 4.721 4.740 0.000 0.000 0.191 252 N C 0.081 175.568 175.510 -0.039 0.000 1.182 252 N CA 0.261 53.294 53.050 -0.029 0.000 0.879 252 N CB -0.564 37.896 38.487 -0.045 0.000 0.984 252 N HN 0.511 nan 8.380 nan 0.000 0.453 253 D N 1.057 121.452 120.400 -0.009 0.000 2.221 253 D HA -0.152 4.489 4.640 0.000 0.000 0.204 253 D C 0.246 176.539 176.300 -0.013 0.000 0.982 253 D CA 1.236 55.236 54.000 -0.000 0.000 0.857 253 D CB -0.150 40.674 40.800 0.040 0.000 0.934 253 D HN 0.627 nan 8.370 nan 0.000 0.475 254 D N -0.695 119.706 120.400 0.001 0.000 2.463 254 D HA 0.023 4.664 4.640 0.000 0.000 0.224 254 D C 0.422 176.648 176.300 -0.124 0.000 1.174 254 D CA -0.122 53.879 54.000 0.002 0.000 0.829 254 D CB -0.565 40.313 40.800 0.130 0.000 0.993 254 D HN 0.157 nan 8.370 nan 0.000 0.497 255 L N 0.609 121.732 121.223 -0.167 0.000 2.956 255 L HA 0.248 4.588 4.340 0.000 0.000 0.232 255 L C 0.161 176.835 176.870 -0.328 0.000 1.291 255 L CA -0.468 54.250 54.840 -0.203 0.000 1.122 255 L CB 0.114 42.105 42.059 -0.112 0.000 1.461 255 L HN -0.196 nan 8.230 nan 0.000 0.470 256 K N 1.176 121.226 120.400 -0.584 0.000 2.174 256 K HA 0.592 4.912 4.320 0.000 0.000 0.275 256 K C -0.507 175.625 176.600 -0.781 0.000 1.015 256 K CA -0.432 55.413 56.287 -0.738 0.000 0.933 256 K CB 2.836 34.744 32.500 -0.986 0.000 1.025 256 K HN -0.063 nan 8.250 nan 0.000 0.463 257 V N 3.993 123.440 119.914 -0.779 0.000 2.711 257 V HA 0.333 4.453 4.120 0.000 0.000 0.304 257 V C -1.313 174.439 176.094 -0.571 0.000 1.097 257 V CA -0.904 61.046 62.300 -0.583 0.000 0.906 257 V CB 1.261 32.929 31.823 -0.257 0.000 1.015 257 V HN 0.508 nan 8.190 nan 0.000 0.427 258 F N 3.797 123.774 119.950 0.045 0.000 2.427 258 F HA 0.675 5.202 4.527 0.000 0.000 0.346 258 F C 0.124 175.975 175.800 0.085 0.000 1.120 258 F CA -1.074 56.966 58.000 0.066 0.000 1.033 258 F CB 1.764 40.817 39.000 0.089 0.000 1.126 258 F HN 0.168 nan 8.300 nan 0.000 0.462 259 V N 5.217 125.268 119.914 0.228 0.000 2.313 259 V HA 0.489 4.609 4.120 0.000 0.000 0.278 259 V C -0.055 176.136 176.094 0.162 0.000 1.017 259 V CA -0.546 61.854 62.300 0.167 0.000 0.823 259 V CB 0.780 32.660 31.823 0.095 0.000 1.010 259 V HN 0.792 nan 8.190 nan 0.000 0.443 260 M N 2.861 122.578 119.600 0.194 0.000 2.690 260 M HA 0.886 5.366 4.480 0.000 0.000 0.302 260 M C 0.758 177.135 176.300 0.128 0.000 1.234 260 M CA 0.020 55.433 55.300 0.188 0.000 0.853 260 M CB 2.473 35.217 32.600 0.240 0.000 1.748 260 M HN 0.834 nan 8.290 nan 0.000 0.469 261 G N 1.075 109.920 108.800 0.076 0.000 2.594 261 G HA2 -0.163 3.797 3.960 0.000 0.000 0.217 261 G HA3 -0.163 3.797 3.960 0.000 0.000 0.217 261 G C -0.825 173.989 174.900 -0.144 0.000 1.163 261 G CA -0.535 44.469 45.100 -0.160 0.000 1.074 261 G HN 0.648 nan 8.290 nan 0.000 0.589 262 E N 1.087 121.140 120.200 -0.245 0.000 2.110 262 E HA 0.481 4.831 4.350 0.000 0.000 0.300 262 E C 0.340 176.889 176.600 -0.085 0.000 1.278 262 E CA 0.372 56.699 56.400 -0.122 0.000 1.365 262 E CB 0.066 29.697 29.700 -0.116 0.000 1.283 262 E HN 1.278 nan 8.360 nan 0.000 0.490 263 V N -1.088 118.796 119.914 -0.051 0.000 2.962 263 V HA 0.662 4.782 4.120 0.000 0.000 0.313 263 V C 1.497 177.585 176.094 -0.009 0.000 1.099 263 V CA -0.491 61.793 62.300 -0.027 0.000 0.971 263 V CB 1.453 33.267 31.823 -0.016 0.000 1.028 263 V HN 0.251 nan 8.190 nan 0.000 0.430 264 G N 1.069 109.866 108.800 -0.005 0.000 2.545 264 G HA2 -0.216 3.744 3.960 0.000 0.000 0.222 264 G HA3 -0.216 3.744 3.960 0.000 0.000 0.222 264 G C 0.603 175.508 174.900 0.007 0.000 1.126 264 G CA 1.584 46.685 45.100 0.000 0.000 0.754 264 G HN 0.871 nan 8.290 nan 0.000 0.583 265 K N -0.200 120.208 120.400 0.012 0.000 2.656 265 K HA 0.237 4.557 4.320 0.000 0.000 0.253 265 K C -0.833 175.786 176.600 0.032 0.000 1.002 265 K CA -0.387 55.913 56.287 0.020 0.000 0.880 265 K CB 1.150 33.661 32.500 0.018 0.000 1.232 265 K HN 0.123 nan 8.250 nan 0.000 0.456 266 Q N 1.880 121.705 119.800 0.041 0.000 2.271 266 Q HA 0.179 4.519 4.340 0.000 0.000 0.273 266 Q C -0.723 175.321 176.000 0.073 0.000 1.051 266 Q CA 0.399 56.239 55.803 0.063 0.000 0.901 266 Q CB 1.159 29.938 28.738 0.068 0.000 1.174 266 Q HN 0.421 nan 8.270 nan 0.000 0.385 267 S N 1.058 116.813 115.700 0.092 0.000 2.595 267 S HA 0.482 4.953 4.470 0.000 0.000 0.281 267 S C -0.740 173.949 174.600 0.148 0.000 1.117 267 S CA -0.764 57.492 58.200 0.093 0.000 0.873 267 S CB 2.137 65.371 63.200 0.056 0.000 1.108 267 S HN 0.452 nan 8.310 nan 0.000 0.477 268 T N 2.442 117.083 114.554 0.145 0.000 2.795 268 T HA 0.605 4.955 4.350 0.000 0.000 0.282 268 T C -0.491 174.216 174.700 0.013 0.000 0.980 268 T CA -0.355 61.844 62.100 0.165 0.000 1.012 268 T CB 0.204 69.217 68.868 0.242 0.000 0.936 268 T HN 0.302 nan 8.240 nan 0.000 0.457 269 L N 2.525 123.687 121.223 -0.102 0.000 2.303 269 L HA 0.657 4.997 4.340 0.000 0.000 0.266 269 L C 0.039 176.803 176.870 -0.177 0.000 1.011 269 L CA -1.152 53.620 54.840 -0.114 0.000 0.818 269 L CB 1.815 43.816 42.059 -0.096 0.000 1.326 269 L HN 0.362 nan 8.230 nan 0.000 0.435 270 K N 1.917 122.239 120.400 -0.129 0.000 2.471 270 K HA 0.510 4.830 4.320 0.000 0.000 0.252 270 K C -1.118 175.415 176.600 -0.111 0.000 0.938 270 K CA -0.617 55.589 56.287 -0.136 0.000 0.796 270 K CB 2.460 34.901 32.500 -0.098 0.000 1.161 270 K HN 0.515 nan 8.250 nan 0.000 0.425 271 M N 3.083 122.612 119.600 -0.119 0.000 2.239 271 M HA -0.033 4.447 4.480 0.000 0.000 0.348 271 M C 0.595 176.856 176.300 -0.065 0.000 1.239 271 M CA 0.140 55.386 55.300 -0.088 0.000 1.114 271 M CB 0.073 32.620 32.600 -0.088 0.000 1.641 271 M HN 0.649 nan 8.290 nan 0.000 0.453 272 D N 2.751 123.116 120.400 -0.057 0.000 2.403 272 D HA 0.119 4.759 4.640 0.000 0.000 0.278 272 D C 0.730 177.010 176.300 -0.033 0.000 1.230 272 D CA -0.169 53.795 54.000 -0.060 0.000 1.062 272 D CB 0.381 41.141 40.800 -0.067 0.000 1.119 272 D HN 0.463 nan 8.370 nan 0.000 0.557 273 R N -1.164 119.293 120.500 -0.072 0.000 2.189 273 R HA -0.023 4.318 4.340 0.000 0.000 0.223 273 R C 1.875 178.288 176.300 0.189 0.000 1.092 273 R CA 1.298 57.388 56.100 -0.017 0.000 0.989 273 R CB -0.150 29.897 30.300 -0.422 0.000 0.876 273 R HN 0.573 nan 8.270 nan 0.000 0.457 274 S N -1.084 114.645 115.700 0.049 0.000 2.575 274 S HA 0.253 4.723 4.470 0.000 0.000 0.215 274 S C 1.018 175.585 174.600 -0.054 0.000 0.966 274 S CA -0.007 58.199 58.200 0.008 0.000 0.911 274 S CB 0.473 63.669 63.200 -0.006 0.000 0.780 274 S HN 0.502 nan 8.310 nan 0.000 0.514 275 G N 1.016 109.794 108.800 -0.038 0.000 2.527 275 G HA2 -0.162 3.798 3.960 0.000 0.000 0.227 275 G HA3 -0.162 3.798 3.960 0.000 0.000 0.227 275 G C -0.667 174.192 174.900 -0.068 0.000 1.291 275 G CA -0.120 44.937 45.100 -0.071 0.000 0.904 275 G HN 0.762 nan 8.290 nan 0.000 0.577 276 M N 0.859 120.411 119.600 -0.080 0.000 2.322 276 M HA 0.567 5.047 4.480 0.000 0.000 0.285 276 M C 0.221 176.484 176.300 -0.062 0.000 1.119 276 M CA 0.004 55.266 55.300 -0.064 0.000 0.953 276 M CB 2.117 34.677 32.600 -0.066 0.000 1.701 276 M HN 1.385 nan 8.290 nan 0.000 0.479 277 T N 0.894 115.428 114.554 -0.033 0.000 2.934 277 T HA 0.345 4.695 4.350 0.000 0.000 0.283 277 T C 0.788 175.515 174.700 0.044 0.000 1.005 277 T CA -0.958 61.140 62.100 -0.003 0.000 1.041 277 T CB 1.373 70.245 68.868 0.006 0.000 1.042 277 T HN 0.712 nan 8.240 nan 0.000 0.505 278 L N 1.989 123.287 121.223 0.124 0.000 2.021 278 L HA -0.053 4.287 4.340 0.000 0.000 0.215 278 L C 2.739 179.645 176.870 0.060 0.000 1.074 278 L CA 2.643 57.563 54.840 0.132 0.000 0.760 278 L CB -1.513 40.649 42.059 0.173 0.000 0.889 278 L HN 0.953 nan 8.230 nan 0.000 0.433 279 A N -0.899 121.947 122.820 0.044 0.000 1.917 279 A HA -0.318 4.002 4.320 0.000 0.000 0.219 279 A C 2.347 179.938 177.584 0.012 0.000 1.182 279 A CA 2.022 54.071 52.037 0.019 0.000 0.633 279 A CB -0.808 18.201 19.000 0.014 0.000 0.819 279 A HN 0.673 nan 8.150 nan 0.000 0.448 280 E N -0.310 119.896 120.200 0.009 0.000 2.106 280 E HA -0.062 4.288 4.350 0.000 0.000 0.192 280 E C 2.086 178.686 176.600 0.001 0.000 0.984 280 E CA 0.925 57.324 56.400 -0.001 0.000 0.806 280 E CB -0.270 29.423 29.700 -0.011 0.000 0.750 280 E HN 0.541 nan 8.360 nan 0.000 0.458 281 A N 0.937 123.764 122.820 0.010 0.000 1.908 281 A HA -0.166 4.154 4.320 0.000 0.000 0.218 281 A C 2.145 179.740 177.584 0.018 0.000 1.181 281 A CA 1.285 53.331 52.037 0.015 0.000 0.627 281 A CB -0.604 18.418 19.000 0.037 0.000 0.818 281 A HN 0.304 nan 8.150 nan 0.000 0.445 282 L N -0.932 120.301 121.223 0.017 0.000 2.023 282 L HA -0.047 4.293 4.340 0.000 0.000 0.205 282 L C 2.883 179.755 176.870 0.004 0.000 1.073 282 L CA 1.114 55.959 54.840 0.009 0.000 0.745 282 L CB -0.938 41.123 42.059 0.003 0.000 0.900 282 L HN 0.450 nan 8.230 nan 0.000 0.435 283 G N -0.168 108.633 108.800 0.001 0.000 2.450 283 G HA2 -0.264 3.696 3.960 0.000 0.000 0.220 283 G HA3 -0.264 3.696 3.960 0.000 0.000 0.220 283 G C 1.376 176.275 174.900 -0.002 0.000 1.130 283 G CA 0.774 45.873 45.100 -0.002 0.000 0.760 283 G HN 0.305 nan 8.290 nan 0.000 0.557 284 N N 1.056 119.755 118.700 -0.002 0.000 2.309 284 N HA 0.004 4.745 4.740 0.000 0.000 0.182 284 N C 2.036 177.548 175.510 0.004 0.000 1.018 284 N CA 0.950 53.998 53.050 -0.003 0.000 0.876 284 N CB -0.279 38.203 38.487 -0.008 0.000 0.972 284 N HN 0.295 nan 8.380 nan 0.000 0.434 285 A N 0.474 123.299 122.820 0.009 0.000 2.291 285 A HA 0.098 4.418 4.320 0.000 0.000 0.220 285 A C 0.234 177.823 177.584 0.008 0.000 1.262 285 A CA -0.011 52.034 52.037 0.014 0.000 0.867 285 A CB -0.508 18.504 19.000 0.020 0.000 0.888 285 A HN 0.307 nan 8.150 nan 0.000 0.487 286 E N -2.217 117.985 120.200 0.003 0.000 2.868 286 E HA -0.171 4.179 4.350 0.000 0.000 0.278 286 E C 0.626 177.224 176.600 -0.002 0.000 1.009 286 E CA 0.501 56.901 56.400 0.001 0.000 0.856 286 E CB -2.058 27.644 29.700 0.002 0.000 1.428 286 E HN 1.878 nan 8.360 nan 0.000 0.423 287 G N -0.334 108.464 108.800 -0.003 0.000 2.781 287 G HA2 -0.260 3.700 3.960 0.000 0.000 0.683 287 G HA3 -0.260 3.700 3.960 0.000 0.000 0.683 287 G C -0.099 174.794 174.900 -0.011 0.000 1.390 287 G CA -0.435 44.661 45.100 -0.007 0.000 0.850 287 G HN 0.249 nan 8.290 nan 0.000 0.557 288 I N 0.884 121.443 120.570 -0.017 0.000 2.587 288 I HA 0.176 4.346 4.170 0.000 0.000 0.284 288 I C 1.526 177.629 176.117 -0.022 0.000 1.134 288 I CA 0.284 61.568 61.300 -0.026 0.000 1.410 288 I CB 1.074 39.055 38.000 -0.030 0.000 1.392 288 I HN 0.579 nan 8.210 nan 0.000 0.545 289 S N 6.058 121.743 115.700 -0.025 0.000 2.973 289 S HA -0.084 4.386 4.470 0.000 0.000 0.357 289 S C 1.288 175.878 174.600 -0.016 0.000 1.159 289 S CA -0.252 57.937 58.200 -0.018 0.000 1.423 289 S CB -0.061 63.127 63.200 -0.019 0.000 1.115 289 S HN 0.493 nan 8.310 nan 0.000 0.563 290 Q N 2.903 122.696 119.800 -0.012 0.000 2.541 290 Q HA -0.056 4.284 4.340 0.000 0.000 0.215 290 Q C 0.625 176.620 176.000 -0.008 0.000 0.977 290 Q CA 0.930 56.727 55.803 -0.010 0.000 0.934 290 Q CB 0.130 28.863 28.738 -0.008 0.000 0.988 290 Q HN 0.747 nan 8.270 nan 0.000 0.521 291 E N -1.525 118.671 120.200 -0.007 0.000 2.562 291 E HA 0.178 4.528 4.350 0.000 0.000 0.214 291 E C 0.763 177.362 176.600 -0.002 0.000 0.979 291 E CA 0.177 56.575 56.400 -0.003 0.000 1.002 291 E CB 0.656 30.354 29.700 -0.002 0.000 1.048 291 E HN 0.187 nan 8.360 nan 0.000 0.488 292 M N -0.715 118.882 119.600 -0.005 0.000 2.204 292 M HA 0.136 4.616 4.480 0.000 0.000 0.407 292 M C -0.053 176.244 176.300 -0.004 0.000 0.920 292 M CA -0.142 55.157 55.300 -0.002 0.000 1.037 292 M CB 1.185 33.784 32.600 -0.001 0.000 2.010 292 M HN -0.040 nan 8.290 nan 0.000 0.674 293 S N 0.497 116.190 115.700 -0.010 0.000 2.523 293 S HA 0.281 4.751 4.470 0.000 0.000 0.275 293 S C -0.282 174.315 174.600 -0.005 0.000 1.281 293 S CA -0.486 57.704 58.200 -0.016 0.000 1.050 293 S CB 1.059 64.243 63.200 -0.026 0.000 0.937 293 S HN 0.187 nan 8.310 nan 0.000 0.492 294 D N 2.666 123.069 120.400 0.006 0.000 2.470 294 D HA 0.415 5.055 4.640 0.000 0.000 0.226 294 D C 1.209 177.515 176.300 0.009 0.000 1.196 294 D CA -0.178 53.834 54.000 0.021 0.000 0.979 294 D CB 0.353 41.186 40.800 0.055 0.000 1.059 294 D HN 0.664 nan 8.370 nan 0.000 0.515 295 A N 2.628 125.444 122.820 -0.007 0.000 2.076 295 A HA -0.168 4.152 4.320 0.000 0.000 0.220 295 A C 1.907 179.467 177.584 -0.040 0.000 1.160 295 A CA 1.787 53.809 52.037 -0.026 0.000 0.653 295 A CB -0.671 18.315 19.000 -0.024 0.000 0.801 295 A HN 0.571 nan 8.150 nan 0.000 0.455 296 T N -3.211 111.330 114.554 -0.022 0.000 3.361 296 T HA 0.355 4.705 4.350 0.000 0.000 0.251 296 T C 0.691 175.360 174.700 -0.051 0.000 1.131 296 T CA 0.537 62.615 62.100 -0.036 0.000 1.001 296 T CB -0.210 68.657 68.868 -0.002 0.000 1.003 296 T HN 0.586 nan 8.240 nan 0.000 0.558 297 G N 1.242 110.018 108.800 -0.040 0.000 4.566 297 G HA2 0.557 4.517 3.960 0.000 0.000 0.307 297 G HA3 0.557 4.517 3.960 0.000 0.000 0.307 297 G C -0.484 174.382 174.900 -0.056 0.000 1.383 297 G CA -0.666 44.456 45.100 0.036 0.000 0.910 297 G HN 0.561 nan 8.290 nan 0.000 0.538 298 I N 1.147 121.508 120.570 -0.348 0.000 2.355 298 I HA 0.508 4.678 4.170 0.000 0.000 0.288 298 I C -0.853 175.024 176.117 -0.400 0.000 0.999 298 I CA -0.711 60.460 61.300 -0.216 0.000 1.163 298 I CB 1.382 39.285 38.000 -0.161 0.000 1.316 298 I HN 0.085 nan 8.210 nan 0.000 0.454 299 F N 5.147 125.162 119.950 0.108 0.000 2.546 299 F HA 0.584 5.111 4.527 0.000 0.000 0.320 299 F C -0.151 175.749 175.800 0.168 0.000 1.076 299 F CA -0.948 57.139 58.000 0.145 0.000 0.928 299 F CB 2.115 41.235 39.000 0.201 0.000 1.189 299 F HN -0.058 nan 8.300 nan 0.000 0.465 300 V N 3.486 123.631 119.914 0.384 0.000 2.357 300 V HA 0.291 4.411 4.120 0.000 0.000 0.281 300 V C -0.771 175.594 176.094 0.452 0.000 1.015 300 V CA -0.782 61.748 62.300 0.383 0.000 0.827 300 V CB 1.401 33.437 31.823 0.356 0.000 1.018 300 V HN 0.511 nan 8.190 nan 0.000 0.432 301 V N 5.652 125.775 119.914 0.349 0.000 2.353 301 V HA 0.409 4.529 4.120 0.000 0.000 0.264 301 V C 0.421 176.682 176.094 0.279 0.000 1.049 301 V CA -0.375 62.091 62.300 0.277 0.000 0.896 301 V CB 0.709 32.645 31.823 0.188 0.000 1.025 301 V HN 0.816 nan 8.190 nan 0.000 0.475 302 R N 4.461 125.142 120.500 0.303 0.000 2.288 302 R HA 0.331 4.671 4.340 0.000 0.000 0.326 302 R C 0.135 176.551 176.300 0.193 0.000 0.959 302 R CA -0.467 55.796 56.100 0.271 0.000 0.834 302 R CB 0.904 31.418 30.300 0.357 0.000 1.157 302 R HN 0.831 nan 8.270 nan 0.000 0.470 303 Q N 3.606 123.500 119.800 0.156 0.000 2.386 303 Q HA 0.008 4.348 4.340 0.000 0.000 0.282 303 Q C -1.172 174.884 176.000 0.092 0.000 1.050 303 Q CA 0.202 56.068 55.803 0.104 0.000 0.918 303 Q CB 0.744 29.530 28.738 0.080 0.000 1.266 303 Q HN 0.529 nan 8.270 nan 0.000 0.423 304 L N 3.004 124.268 121.223 0.068 0.000 2.279 304 L HA 0.628 4.968 4.340 0.000 0.000 0.262 304 L C -1.401 175.491 176.870 0.037 0.000 1.019 304 L CA -0.363 54.513 54.840 0.060 0.000 0.823 304 L CB 2.164 44.262 42.059 0.065 0.000 1.358 304 L HN 0.708 nan 8.230 nan 0.000 0.432 305 K N 0.884 121.303 120.400 0.032 0.000 2.542 305 K HA 0.574 4.894 4.320 0.000 0.000 0.259 305 K C -0.304 176.308 176.600 0.019 0.000 0.932 305 K CA -0.260 56.038 56.287 0.019 0.000 0.820 305 K CB 1.913 34.421 32.500 0.013 0.000 1.345 305 K HN 0.834 nan 8.250 nan 0.000 0.432 306 G N 1.759 110.567 108.800 0.013 0.000 2.147 306 G HA2 -0.230 3.730 3.960 0.000 0.000 0.244 306 G HA3 -0.230 3.730 3.960 0.000 0.000 0.244 306 G C -0.200 174.710 174.900 0.017 0.000 1.005 306 G CA 0.453 45.560 45.100 0.013 0.000 0.713 306 G HN 0.649 nan 8.290 nan 0.000 0.515 307 D N -0.944 119.467 120.400 0.019 0.000 2.357 307 D HA 0.516 5.156 4.640 0.000 0.000 0.242 307 D C 1.699 178.010 176.300 0.018 0.000 1.153 307 D CA -0.562 53.452 54.000 0.023 0.000 0.918 307 D CB 0.598 41.415 40.800 0.028 0.000 1.181 307 D HN 0.039 nan 8.370 nan 0.000 0.435 308 R N 0.303 120.815 120.500 0.020 0.000 2.123 308 R HA 0.025 4.365 4.340 0.000 0.000 0.209 308 R C 1.929 178.237 176.300 0.015 0.000 1.078 308 R CA 1.083 57.193 56.100 0.016 0.000 1.028 308 R CB -1.368 28.942 30.300 0.016 0.000 0.939 308 R HN 0.641 nan 8.270 nan 0.000 0.463 309 T N -1.591 112.973 114.554 0.018 0.000 3.163 309 T HA 0.101 4.451 4.350 0.000 0.000 0.260 309 T C 1.301 176.010 174.700 0.014 0.000 1.156 309 T CA 0.879 62.988 62.100 0.015 0.000 1.072 309 T CB -0.073 68.805 68.868 0.016 0.000 0.937 309 T HN 0.449 nan 8.240 nan 0.000 0.528 310 G N 1.139 109.948 108.800 0.015 0.000 2.141 310 G HA2 -0.215 3.745 3.960 0.000 0.000 0.242 310 G HA3 -0.215 3.745 3.960 0.000 0.000 0.242 310 G C -0.002 174.906 174.900 0.014 0.000 0.982 310 G CA -0.204 44.903 45.100 0.012 0.000 0.662 310 G HN 0.558 nan 8.290 nan 0.000 0.527 311 K N 0.392 120.804 120.400 0.019 0.000 2.237 311 K HA 0.562 4.883 4.320 0.000 0.000 0.270 311 K C 1.626 178.240 176.600 0.022 0.000 1.015 311 K CA -0.092 56.209 56.287 0.023 0.000 0.949 311 K CB 1.003 33.522 32.500 0.032 0.000 0.976 311 K HN 0.646 nan 8.250 nan 0.000 0.472 312 I N -2.392 118.190 120.570 0.020 0.000 4.227 312 I HA 0.405 4.575 4.170 0.000 0.000 0.334 312 I C 0.139 176.275 176.117 0.031 0.000 1.341 312 I CA -0.394 60.914 61.300 0.014 0.000 1.123 312 I CB 0.870 38.864 38.000 -0.010 0.000 1.097 312 I HN 0.309 nan 8.210 nan 0.000 0.399 313 A N 0.815 123.661 122.820 0.045 0.000 2.565 313 A HA 0.566 4.887 4.320 0.000 0.000 0.298 313 A C -1.953 175.674 177.584 0.071 0.000 1.062 313 A CA -0.593 51.484 52.037 0.066 0.000 0.723 313 A CB 0.983 20.019 19.000 0.059 0.000 1.282 313 A HN 0.102 nan 8.150 nan 0.000 0.400 314 D N 1.270 121.724 120.400 0.089 0.000 2.210 314 D HA 0.619 5.259 4.640 0.000 0.000 0.249 314 D C -0.228 176.048 176.300 -0.041 0.000 1.062 314 D CA 0.316 54.327 54.000 0.017 0.000 0.891 314 D CB 1.288 42.058 40.800 -0.050 0.000 1.186 314 D HN 0.453 nan 8.370 nan 0.000 0.432 315 I N 1.972 122.474 120.570 -0.113 0.000 2.433 315 I HA 0.284 4.454 4.170 0.000 0.000 0.292 315 I C -0.917 175.130 176.117 -0.117 0.000 1.001 315 I CA -0.949 60.354 61.300 0.005 0.000 1.119 315 I CB 1.164 39.230 38.000 0.109 0.000 1.289 315 I HN 0.179 nan 8.210 nan 0.000 0.438 316 Y N 4.274 124.717 120.300 0.239 0.000 2.328 316 Y HA 0.400 4.951 4.550 0.000 0.000 0.336 316 Y C 0.074 175.958 175.900 -0.027 0.000 0.960 316 Y CA -0.606 57.549 58.100 0.092 0.000 1.134 316 Y CB 1.516 39.922 38.460 -0.090 0.000 1.166 316 Y HN 0.482 nan 8.280 nan 0.000 0.464 317 Q N 3.517 123.319 119.800 0.003 0.000 2.282 317 Q HA 0.596 4.936 4.340 0.000 0.000 0.260 317 Q C -1.996 173.832 176.000 -0.287 0.000 0.964 317 Q CA -1.089 54.494 55.803 -0.366 0.000 0.880 317 Q CB 1.673 30.216 28.738 -0.325 0.000 1.286 317 Q HN 0.757 nan 8.270 nan 0.000 0.445 318 L N 4.136 125.136 121.223 -0.372 0.000 2.333 318 L HA 0.419 4.759 4.340 0.000 0.000 0.280 318 L C -1.067 175.677 176.870 -0.210 0.000 1.004 318 L CA -0.339 54.358 54.840 -0.239 0.000 0.820 318 L CB 1.629 43.558 42.059 -0.217 0.000 1.247 318 L HN 0.660 nan 8.230 nan 0.000 0.416 319 N N 4.148 122.766 118.700 -0.135 0.000 2.868 319 N HA 0.321 5.061 4.740 0.000 0.000 0.252 319 N C -0.232 175.235 175.510 -0.072 0.000 1.130 319 N CA 0.178 53.170 53.050 -0.096 0.000 1.026 319 N CB 0.819 39.269 38.487 -0.062 0.000 1.335 319 N HN 0.664 nan 8.380 nan 0.000 0.516 320 A N 2.760 125.534 122.820 -0.077 0.000 2.797 320 A HA 0.139 4.460 4.320 0.000 0.000 0.287 320 A C 1.340 178.900 177.584 -0.040 0.000 1.369 320 A CA -0.314 51.689 52.037 -0.056 0.000 0.968 320 A CB -0.166 18.796 19.000 -0.062 0.000 1.069 320 A HN 0.666 nan 8.150 nan 0.000 0.571 321 Q N -0.041 119.739 119.800 -0.033 0.000 2.291 321 Q HA -0.107 4.233 4.340 0.000 0.000 0.205 321 Q C -0.234 175.755 176.000 -0.018 0.000 0.970 321 Q CA 0.681 56.471 55.803 -0.022 0.000 0.876 321 Q CB 0.155 28.883 28.738 -0.016 0.000 0.935 321 Q HN 0.640 nan 8.270 nan 0.000 0.455 322 D N -0.864 119.524 120.400 -0.021 0.000 2.329 322 D HA 0.243 4.883 4.640 0.000 0.000 0.232 322 D C 0.110 176.398 176.300 -0.019 0.000 1.088 322 D CA -0.208 53.782 54.000 -0.017 0.000 0.835 322 D CB 1.401 42.192 40.800 -0.015 0.000 1.078 322 D HN 0.063 nan 8.370 nan 0.000 0.495 323 A N 2.841 125.652 122.820 -0.016 0.000 2.234 323 A HA -0.132 4.189 4.320 0.000 0.000 0.216 323 A C 1.946 179.522 177.584 -0.014 0.000 1.167 323 A CA 1.639 53.667 52.037 -0.015 0.000 0.698 323 A CB -0.376 18.617 19.000 -0.012 0.000 0.779 323 A HN 0.560 nan 8.150 nan 0.000 0.475 324 S N -0.295 115.398 115.700 -0.013 0.000 2.395 324 S HA 0.166 4.636 4.470 0.000 0.000 0.225 324 S C 1.992 176.583 174.600 -0.014 0.000 1.027 324 S CA 0.796 58.989 58.200 -0.011 0.000 0.965 324 S CB -0.596 62.599 63.200 -0.008 0.000 0.812 324 S HN 0.856 nan 8.310 nan 0.000 0.482 325 A N 1.195 124.003 122.820 -0.020 0.000 2.186 325 A HA 0.117 4.437 4.320 0.000 0.000 0.219 325 A C 2.017 179.582 177.584 -0.031 0.000 1.159 325 A CA 1.402 53.423 52.037 -0.027 0.000 0.680 325 A CB -0.798 18.180 19.000 -0.037 0.000 0.787 325 A HN 0.516 nan 8.150 nan 0.000 0.467 326 M N -0.874 118.711 119.600 -0.025 0.000 2.557 326 M HA 0.024 4.504 4.480 0.000 0.000 0.259 326 M C 1.719 178.012 176.300 -0.012 0.000 1.086 326 M CA 0.773 56.059 55.300 -0.022 0.000 1.096 326 M CB -0.377 32.213 32.600 -0.018 0.000 1.424 326 M HN 0.195 nan 8.290 nan 0.000 0.488 327 V N -0.258 119.651 119.914 -0.009 0.000 2.515 327 V HA -0.216 3.904 4.120 0.000 0.000 0.250 327 V C 1.904 178.002 176.094 0.007 0.000 1.058 327 V CA 1.740 64.040 62.300 -0.000 0.000 1.064 327 V CB -0.241 31.582 31.823 -0.000 0.000 0.675 327 V HN 0.569 nan 8.190 nan 0.000 0.461 328 L N 0.153 121.377 121.223 0.001 0.000 2.217 328 L HA 0.048 4.388 4.340 0.000 0.000 0.211 328 L C 2.628 179.519 176.870 0.036 0.000 1.107 328 L CA 1.221 56.069 54.840 0.014 0.000 0.783 328 L CB -1.169 40.884 42.059 -0.010 0.000 0.919 328 L HN 0.469 nan 8.230 nan 0.000 0.442 329 G N 0.158 108.965 108.800 0.012 0.000 2.450 329 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 329 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 329 G C 1.633 176.571 174.900 0.064 0.000 1.130 329 G CA 1.361 46.480 45.100 0.033 0.000 0.760 329 G HN 0.464 nan 8.290 nan 0.000 0.557 330 T N -2.076 112.501 114.554 0.040 0.000 3.113 330 T HA 0.191 4.541 4.350 0.000 0.000 0.256 330 T C 1.425 176.143 174.700 0.031 0.000 1.131 330 T CA 0.990 63.108 62.100 0.029 0.000 1.074 330 T CB 0.150 69.026 68.868 0.014 0.000 0.944 330 T HN 0.410 nan 8.240 nan 0.000 0.516 331 E N -0.211 120.022 120.200 0.054 0.000 2.660 331 E HA 0.317 4.667 4.350 0.000 0.000 0.216 331 E C -0.883 175.764 176.600 0.078 0.000 0.986 331 E CA -0.513 55.913 56.400 0.043 0.000 1.037 331 E CB 0.453 30.174 29.700 0.035 0.000 1.041 331 E HN 0.485 nan 8.360 nan 0.000 0.480 332 F N 2.255 122.164 119.950 -0.068 0.000 2.332 332 F HA 0.337 4.864 4.527 0.000 0.000 0.368 332 F C -0.147 175.593 175.800 -0.101 0.000 1.110 332 F CA -1.051 56.888 58.000 -0.101 0.000 1.087 332 F CB 0.927 39.861 39.000 -0.110 0.000 1.235 332 F HN -0.221 nan 8.300 nan 0.000 0.470 333 Q N 5.617 125.078 119.800 -0.566 0.000 2.296 333 Q HA 0.353 4.693 4.340 0.000 0.000 0.263 333 Q C -0.624 175.031 176.000 -0.576 0.000 1.026 333 Q CA 0.093 55.635 55.803 -0.436 0.000 0.912 333 Q CB 0.649 29.188 28.738 -0.332 0.000 1.198 333 Q HN 0.736 nan 8.270 nan 0.000 0.407 337 Y N -1.340 118.923 120.300 -0.061 0.000 4.928 337 Y HA -0.222 4.328 4.550 0.000 0.000 0.272 337 Y C 0.555 176.563 175.900 0.180 0.000 0.889 337 Y CA 0.599 58.749 58.100 0.084 0.000 1.783 337 Y CB -2.108 36.453 38.460 0.169 0.000 1.218 337 Y HN 0.407 nan 8.280 nan 0.000 0.500 338 D N 1.446 121.956 120.400 0.183 0.000 2.506 338 D HA 0.282 4.922 4.640 0.000 0.000 0.234 338 D C 0.468 176.936 176.300 0.281 0.000 1.143 338 D CA 0.737 54.865 54.000 0.214 0.000 0.871 338 D CB 0.432 41.318 40.800 0.143 0.000 1.190 338 D HN 0.245 nan 8.370 nan 0.000 0.459 339 I N 1.808 122.573 120.570 0.326 0.000 2.354 339 I HA 0.195 4.366 4.170 0.000 0.000 0.292 339 I C -0.302 175.995 176.117 0.301 0.000 0.989 339 I CA -0.975 60.534 61.300 0.347 0.000 1.188 339 I CB 1.653 39.839 38.000 0.310 0.000 1.342 339 I HN -0.085 nan 8.210 nan 0.000 0.457 340 V N 7.108 127.186 119.914 0.274 0.000 2.350 340 V HA 0.255 4.375 4.120 0.000 0.000 0.276 340 V C -0.780 175.487 176.094 0.289 0.000 1.028 340 V CA -0.519 61.932 62.300 0.251 0.000 0.860 340 V CB 1.073 32.996 31.823 0.168 0.000 0.990 340 V HN 0.499 nan 8.190 nan 0.000 0.453 341 Y N 4.918 125.336 120.300 0.198 0.000 2.446 341 Y HA 0.733 5.283 4.550 0.000 0.000 0.345 341 Y C -0.613 175.418 175.900 0.218 0.000 0.984 341 Y CA -0.807 57.403 58.100 0.183 0.000 1.058 341 Y CB 2.071 40.626 38.460 0.158 0.000 1.220 341 Y HN 0.364 nan 8.280 nan 0.000 0.455 342 V N 5.070 124.588 119.914 -0.659 0.000 2.448 342 V HA 0.355 4.475 4.120 0.000 0.000 0.295 342 V C -0.174 175.509 176.094 -0.685 0.000 1.025 342 V CA -0.732 61.314 62.300 -0.424 0.000 0.859 342 V CB 1.552 33.240 31.823 -0.225 0.000 0.988 342 V HN 0.899 nan 8.190 nan 0.000 0.431 343 T N 1.079 115.538 114.554 -0.159 0.000 2.904 343 T HA 0.356 4.706 4.350 0.000 0.000 0.290 343 T C 0.238 174.956 174.700 0.030 0.000 1.018 343 T CA -0.420 61.724 62.100 0.074 0.000 1.075 343 T CB 0.967 70.036 68.868 0.335 0.000 0.986 343 T HN 0.583 nan 8.240 nan 0.000 0.523 344 T N 2.660 117.259 114.554 0.076 0.000 2.884 344 T HA 0.534 4.884 4.350 0.000 0.000 0.298 344 T C 0.825 175.556 174.700 0.052 0.000 0.998 344 T CA -0.361 61.768 62.100 0.048 0.000 1.124 344 T CB 0.604 69.508 68.868 0.060 0.000 0.931 344 T HN 0.985 nan 8.240 nan 0.000 0.531 345 A N 0.000 122.839 122.820 0.032 0.000 2.254 345 A HA 0.000 4.320 4.320 0.000 0.000 0.244 345 A CA 0.000 52.055 52.037 0.030 0.000 0.836 345 A CB 0.000 19.011 19.000 0.018 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486