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 1f4j_1_B DATA FIRST_RESID 25 DATA SEQUENCE DVLTTGAGNP VGDKLNVITV GPRGPLLVQD VVFTDEMAHF DRERIPERVV DATA SEQUENCE HAKGAGAFGY FEVTHDITKY SKAKVFEHIG KKTPIAVRFS TVAGESGSAD DATA SEQUENCE TVRDPRGFAV KFYTEDGNWD LVGNNTPIFF IRDPILFPSF IHSQKRNPQT DATA SEQUENCE HLKDPDMVWD FWSLRPESLH QVSFLFSDRG IPDGHRHMNG YGSHTFKLVN DATA SEQUENCE ANGEAVYCKF HYKTDQGIKN LSVEDAARLS QEDPDYGIRD LFNAIATGKY DATA SEQUENCE PSWTFYIQVM TFNQAETFPF NPFDLTKVWP HKDYPLIPVG KLVLNRNPVN DATA SEQUENCE YFAEVEQIAF DPSNMPPGIE ASPDKMLQGR LFAYPDTHRH RLGPNYLHIP DATA SEQUENCE VNCPYRARVA NYQRDGPMCM QDNQGGAPNY YPNSFGAPEQ QPSALEHSIQ DATA SEQUENCE YSGEVRRFNT ANDDNVTQVR AFYVNVLNEE QRKRLCENIA GHLKDAQIFI DATA SEQUENCE QKKAVKNFTE VHPDYGSHIQ ALLDKYNAE 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 25 D HA 0.000 nan 4.640 nan 0.000 0.175 25 D C 0.000 176.295 176.300 -0.008 0.000 2.045 25 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 25 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 26 V N 2.794 122.702 119.914 -0.009 0.000 2.432 26 V HA 0.264 4.384 4.120 0.000 0.000 0.271 26 V C 0.369 176.456 176.094 -0.011 0.000 1.046 26 V CA -0.704 61.591 62.300 -0.009 0.000 0.945 26 V CB 0.990 32.808 31.823 -0.008 0.000 0.992 26 V HN 0.492 nan 8.190 nan 0.000 0.471 27 L N 7.138 128.355 121.223 -0.010 0.000 2.500 27 L HA 0.376 4.716 4.340 0.000 0.000 0.272 27 L C 0.663 177.525 176.870 -0.013 0.000 1.149 27 L CA 0.963 55.796 54.840 -0.012 0.000 0.897 27 L CB 0.429 42.482 42.059 -0.010 0.000 1.178 27 L HN 0.986 nan 8.230 nan 0.000 0.473 28 T N 0.740 115.283 114.554 -0.018 0.000 2.910 28 T HA 0.770 5.120 4.350 0.000 0.000 0.287 28 T C 0.234 174.920 174.700 -0.023 0.000 1.050 28 T CA -0.150 61.939 62.100 -0.018 0.000 1.011 28 T CB 1.260 70.116 68.868 -0.019 0.000 1.195 28 T HN 0.699 nan 8.240 nan 0.000 0.540 29 T N -1.985 112.557 114.554 -0.020 0.000 2.881 29 T HA 0.510 4.860 4.350 0.000 0.000 0.278 29 T C 1.801 176.482 174.700 -0.032 0.000 0.982 29 T CA -0.219 61.867 62.100 -0.023 0.000 0.989 29 T CB 0.443 69.305 68.868 -0.011 0.000 1.058 29 T HN 0.924 nan 8.240 nan 0.000 0.529 30 G N -0.174 108.603 108.800 -0.039 0.000 2.485 30 G HA2 -0.007 3.953 3.960 0.000 0.000 0.221 30 G HA3 -0.007 3.953 3.960 0.000 0.000 0.221 30 G C 1.322 176.208 174.900 -0.024 0.000 1.115 30 G CA 0.525 45.599 45.100 -0.044 0.000 0.751 30 G HN 1.114 nan 8.290 nan 0.000 0.567 31 A N -0.508 122.303 122.820 -0.014 0.000 2.307 31 A HA 0.511 4.831 4.320 0.000 0.000 0.218 31 A C 1.885 179.463 177.584 -0.010 0.000 1.228 31 A CA 1.074 53.106 52.037 -0.008 0.000 0.857 31 A CB -0.380 18.618 19.000 -0.002 0.000 0.897 31 A HN 1.549 nan 8.150 nan 0.000 0.495 32 G N -0.213 108.578 108.800 -0.015 0.000 2.143 32 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 32 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 32 G C -0.155 174.739 174.900 -0.010 0.000 0.981 32 G CA 0.144 45.236 45.100 -0.014 0.000 0.665 32 G HN 0.668 nan 8.290 nan 0.000 0.528 33 N N 1.874 120.569 118.700 -0.008 0.000 2.430 33 N HA 0.458 5.198 4.740 0.000 0.000 0.265 33 N C -2.588 172.920 175.510 -0.005 0.000 1.100 33 N CA -1.485 51.563 53.050 -0.004 0.000 0.961 33 N CB 1.064 39.551 38.487 -0.001 0.000 1.075 33 N HN 0.089 nan 8.380 nan 0.000 0.478 34 P HA -0.056 nan 4.420 nan 0.000 0.265 34 P C -0.685 176.614 177.300 -0.001 0.000 1.187 34 P CA 0.080 63.177 63.100 -0.004 0.000 0.766 34 P CB 0.664 32.362 31.700 -0.004 0.000 0.820 35 V N 2.965 122.878 119.914 -0.001 0.000 2.472 35 V HA 0.370 4.490 4.120 0.000 0.000 0.290 35 V C 1.482 177.577 176.094 0.002 0.000 1.037 35 V CA 0.397 62.699 62.300 0.003 0.000 0.908 35 V CB 1.172 32.997 31.823 0.003 0.000 0.985 35 V HN 0.792 nan 8.190 nan 0.000 0.454 36 G N 2.429 111.231 108.800 0.005 0.000 2.408 36 G HA2 -0.002 3.958 3.960 0.000 0.000 0.213 36 G HA3 -0.002 3.958 3.960 0.000 0.000 0.213 36 G C 0.131 175.032 174.900 0.002 0.000 1.177 36 G CA 0.636 45.737 45.100 0.003 0.000 0.802 36 G HN 0.654 nan 8.290 nan 0.000 0.533 37 D N -1.393 119.010 120.400 0.005 0.000 2.890 37 D HA 0.248 4.888 4.640 0.000 0.000 0.233 37 D C -0.584 175.722 176.300 0.010 0.000 1.306 37 D CA -0.575 53.427 54.000 0.004 0.000 0.929 37 D CB 1.561 42.361 40.800 0.000 0.000 1.512 37 D HN -0.004 nan 8.370 nan 0.000 0.568 38 K N 4.017 124.423 120.400 0.010 0.000 2.726 38 K HA 0.298 4.618 4.320 0.000 0.000 0.209 38 K C 0.356 176.965 176.600 0.016 0.000 1.082 38 K CA -0.092 56.207 56.287 0.019 0.000 1.081 38 K CB 0.292 32.801 32.500 0.015 0.000 0.830 38 K HN 0.459 nan 8.250 nan 0.000 0.470 39 L N -0.307 120.919 121.223 0.006 0.000 2.781 39 L HA 0.266 4.606 4.340 0.000 0.000 0.245 39 L C -0.209 176.655 176.870 -0.009 0.000 1.118 39 L CA -0.047 54.792 54.840 -0.001 0.000 0.918 39 L CB 0.471 42.527 42.059 -0.006 0.000 1.246 39 L HN 0.081 nan 8.230 nan 0.000 0.526 40 N N 0.327 119.020 118.700 -0.011 0.000 2.287 40 N HA 0.356 5.096 4.740 0.000 0.000 0.289 40 N C -0.808 174.680 175.510 -0.036 0.000 1.066 40 N CA -0.217 52.815 53.050 -0.030 0.000 0.841 40 N CB 3.440 41.910 38.487 -0.028 0.000 1.599 40 N HN -0.193 nan 8.380 nan 0.000 0.476 41 V N -0.544 119.322 119.914 -0.080 0.000 2.904 41 V HA 0.568 4.688 4.120 0.000 0.000 0.305 41 V C 0.604 176.647 176.094 -0.085 0.000 1.067 41 V CA -0.734 61.501 62.300 -0.109 0.000 1.044 41 V CB 0.667 32.324 31.823 -0.278 0.000 1.050 41 V HN 0.497 nan 8.190 nan 0.000 0.475 42 I N 3.504 124.035 120.570 -0.065 0.000 2.556 42 I HA 0.414 4.584 4.170 0.000 0.000 0.284 42 I C 0.601 176.682 176.117 -0.060 0.000 1.114 42 I CA 0.498 61.771 61.300 -0.045 0.000 1.418 42 I CB 0.965 38.954 38.000 -0.019 0.000 1.394 42 I HN 1.023 nan 8.210 nan 0.000 0.552 43 T N 2.432 116.958 114.554 -0.048 0.000 2.896 43 T HA 0.351 4.701 4.350 0.000 0.000 0.297 43 T C -0.521 174.160 174.700 -0.032 0.000 1.108 43 T CA -0.782 61.290 62.100 -0.048 0.000 1.004 43 T CB 1.985 70.820 68.868 -0.055 0.000 1.159 43 T HN 0.275 nan 8.240 nan 0.000 0.499 44 V N 1.965 121.862 119.914 -0.028 0.000 2.267 44 V HA 0.629 4.749 4.120 0.000 0.000 0.254 44 V C 0.565 176.647 176.094 -0.020 0.000 1.144 44 V CA 1.288 63.576 62.300 -0.020 0.000 0.992 44 V CB -0.821 30.992 31.823 -0.017 0.000 1.199 44 V HN 1.761 nan 8.190 nan 0.000 0.493 45 G N 6.855 115.643 108.800 -0.019 0.000 2.662 45 G HA2 -0.101 3.859 3.960 0.000 0.000 0.686 45 G HA3 -0.101 3.859 3.960 0.000 0.000 0.686 45 G C -1.685 173.202 174.900 -0.022 0.000 1.271 45 G CA -0.222 44.867 45.100 -0.018 0.000 0.816 45 G HN 0.514 nan 8.290 nan 0.000 0.608 46 P HA -0.071 nan 4.420 nan 0.000 0.220 46 P C 1.032 178.316 177.300 -0.026 0.000 1.148 46 P CA 1.168 64.254 63.100 -0.023 0.000 0.803 46 P CB 0.142 31.831 31.700 -0.019 0.000 0.782 47 R N -0.126 120.359 120.500 -0.024 0.000 2.700 47 R HA 0.381 4.721 4.340 0.000 0.000 0.377 47 R C 0.853 177.137 176.300 -0.026 0.000 1.130 47 R CA -0.291 55.794 56.100 -0.025 0.000 1.055 47 R CB 0.912 31.200 30.300 -0.020 0.000 1.387 47 R HN 0.131 nan 8.270 nan 0.000 0.580 48 G N 1.382 110.165 108.800 -0.028 0.000 2.521 48 G HA2 0.451 4.411 3.960 0.000 0.000 0.323 48 G HA3 0.451 4.411 3.960 0.000 0.000 0.323 48 G C -2.405 172.473 174.900 -0.036 0.000 1.211 48 G CA -1.224 43.859 45.100 -0.028 0.000 0.979 48 G HN -0.108 nan 8.290 nan 0.000 0.490 49 P HA 0.203 nan 4.420 nan 0.000 0.273 49 P C -0.526 176.743 177.300 -0.052 0.000 1.250 49 P CA -0.588 62.487 63.100 -0.041 0.000 0.793 49 P CB 1.126 32.809 31.700 -0.029 0.000 1.011 50 L N 1.296 122.478 121.223 -0.068 0.000 2.380 50 L HA 0.204 4.544 4.340 0.000 0.000 0.273 50 L C -0.632 176.209 176.870 -0.048 0.000 1.138 50 L CA -0.029 54.758 54.840 -0.089 0.000 0.832 50 L CB -0.561 41.411 42.059 -0.146 0.000 1.124 50 L HN 0.132 nan 8.230 nan 0.000 0.454 51 L N 5.383 126.584 121.223 -0.037 0.000 2.322 51 L HA 0.338 4.678 4.340 0.000 0.000 0.279 51 L C 1.178 178.061 176.870 0.020 0.000 1.036 51 L CA -0.246 54.590 54.840 -0.007 0.000 0.807 51 L CB 1.527 43.583 42.059 -0.005 0.000 1.226 51 L HN 0.467 nan 8.230 nan 0.000 0.433 52 V N 1.645 121.578 119.914 0.031 0.000 2.469 52 V HA -0.273 3.847 4.120 0.000 0.000 0.251 52 V C 2.225 178.350 176.094 0.052 0.000 1.064 52 V CA 2.122 64.452 62.300 0.051 0.000 1.066 52 V CB -0.785 31.062 31.823 0.039 0.000 0.667 52 V HN 1.058 nan 8.190 nan 0.000 0.461 53 Q N -0.045 119.776 119.800 0.036 0.000 2.500 53 Q HA -0.156 4.184 4.340 0.000 0.000 0.213 53 Q C 0.865 176.891 176.000 0.044 0.000 0.974 53 Q CA 1.125 56.948 55.803 0.034 0.000 0.918 53 Q CB -0.432 28.319 28.738 0.021 0.000 0.980 53 Q HN 0.517 nan 8.270 nan 0.000 0.505 54 D N 2.127 122.563 120.400 0.059 0.000 2.767 54 D HA -0.009 4.631 4.640 0.000 0.000 0.231 54 D C 1.320 177.695 176.300 0.125 0.000 1.105 54 D CA -0.094 53.955 54.000 0.081 0.000 1.024 54 D CB 0.629 41.475 40.800 0.076 0.000 1.123 54 D HN 0.247 nan 8.370 nan 0.000 0.470 55 V N 0.036 119.999 119.914 0.081 0.000 2.688 55 V HA -0.210 3.910 4.120 0.000 0.000 0.256 55 V C 2.074 178.205 176.094 0.062 0.000 1.084 55 V CA 0.996 63.336 62.300 0.067 0.000 1.103 55 V CB -0.763 31.084 31.823 0.039 0.000 0.688 55 V HN 0.207 nan 8.190 nan 0.000 0.480 56 V N 0.238 120.197 119.914 0.074 0.000 2.261 56 V HA -0.227 3.893 4.120 0.000 0.000 0.246 56 V C 2.305 178.446 176.094 0.079 0.000 1.047 56 V CA 2.706 65.043 62.300 0.061 0.000 1.015 56 V CB -0.988 30.873 31.823 0.063 0.000 0.642 56 V HN 0.639 nan 8.190 nan 0.000 0.446 57 F N 1.571 121.519 119.950 -0.005 0.000 2.069 57 F HA -0.238 4.289 4.527 -0.000 0.000 0.298 57 F C 2.456 178.260 175.800 0.006 0.000 1.113 57 F CA 2.482 60.478 58.000 -0.007 0.000 1.214 57 F CB -0.903 38.091 39.000 -0.011 0.000 0.978 57 F HN 0.138 nan 8.300 nan 0.000 0.474 58 T N -0.179 114.288 114.554 -0.146 0.000 2.652 58 T HA -0.268 4.082 4.350 0.000 0.000 0.267 58 T C 1.510 176.100 174.700 -0.183 0.000 1.039 58 T CA 1.802 63.767 62.100 -0.226 0.000 1.153 58 T CB -0.702 68.164 68.868 -0.003 0.000 0.863 58 T HN 0.440 nan 8.240 nan 0.000 0.428 59 D N 0.803 121.153 120.400 -0.083 0.000 2.116 59 D HA -0.172 4.468 4.640 0.000 0.000 0.193 59 D C 2.160 178.430 176.300 -0.050 0.000 0.998 59 D CA 1.707 55.681 54.000 -0.044 0.000 0.836 59 D CB -0.143 40.645 40.800 -0.019 0.000 0.951 59 D HN 0.591 nan 8.370 nan 0.000 0.449 60 E N -1.208 118.934 120.200 -0.097 0.000 2.046 60 E HA -0.202 4.148 4.350 0.000 0.000 0.190 60 E C 2.042 178.592 176.600 -0.083 0.000 0.982 60 E CA 0.804 57.158 56.400 -0.076 0.000 0.800 60 E CB -0.195 29.453 29.700 -0.087 0.000 0.756 60 E HN 0.223 nan 8.360 nan 0.000 0.449 61 M N 1.110 120.531 119.600 -0.298 0.000 2.108 61 M HA -0.106 4.374 4.480 0.000 0.000 0.261 61 M C 2.043 178.309 176.300 -0.057 0.000 1.066 61 M CA 1.993 57.120 55.300 -0.288 0.000 1.107 61 M CB -0.503 31.636 32.600 -0.768 0.000 1.356 61 M HN 0.215 nan 8.290 nan 0.000 0.406 62 A N -1.370 121.400 122.820 -0.083 0.000 1.933 62 A HA -0.232 4.088 4.320 0.000 0.000 0.218 62 A C 2.325 179.916 177.584 0.012 0.000 1.175 62 A CA 1.954 53.976 52.037 -0.025 0.000 0.628 62 A CB -1.231 17.753 19.000 -0.027 0.000 0.814 62 A HN 0.742 nan 8.150 nan 0.000 0.444 63 H N -1.897 117.159 119.070 -0.023 0.000 2.363 63 H HA -0.103 4.453 4.556 0.000 0.000 0.301 63 H C 1.915 177.243 175.328 -0.000 0.000 1.074 63 H CA 1.789 57.826 56.048 -0.019 0.000 1.354 63 H CB -0.321 29.429 29.762 -0.019 0.000 1.397 63 H HN 0.508 nan 8.280 nan 0.000 0.516 64 F N 2.285 122.251 119.950 0.027 0.000 2.126 64 F HA -0.214 4.313 4.527 0.000 0.000 0.299 64 F C 1.821 177.580 175.800 -0.068 0.000 1.096 64 F CA 1.775 59.764 58.000 -0.019 0.000 1.255 64 F CB -0.316 38.661 39.000 -0.038 0.000 0.997 64 F HN 0.066 nan 8.300 nan 0.000 0.479 65 D N 0.167 120.543 120.400 -0.039 0.000 2.309 65 D HA -0.115 4.525 4.640 0.000 0.000 0.212 65 D C 1.620 177.789 176.300 -0.219 0.000 0.968 65 D CA 1.046 54.959 54.000 -0.145 0.000 0.882 65 D CB -0.242 40.548 40.800 -0.016 0.000 0.918 65 D HN 0.442 nan 8.370 nan 0.000 0.503 66 R N 0.032 120.381 120.500 -0.251 0.000 2.577 66 R HA 0.191 4.531 4.340 0.000 0.000 0.344 66 R C 1.268 177.383 176.300 -0.307 0.000 1.037 66 R CA -0.140 55.806 56.100 -0.257 0.000 1.102 66 R CB 0.579 30.727 30.300 -0.253 0.000 1.313 66 R HN 0.135 nan 8.270 nan 0.000 0.561 67 E N 1.061 121.053 120.200 -0.347 0.000 2.160 67 E HA -0.105 4.245 4.350 0.000 0.000 0.195 67 E C 0.268 176.702 176.600 -0.276 0.000 0.991 67 E CA 0.987 57.182 56.400 -0.342 0.000 0.810 67 E CB 0.212 29.703 29.700 -0.349 0.000 0.742 67 E HN 0.131 nan 8.360 nan 0.000 0.466 68 R N 1.150 121.533 120.500 -0.196 0.000 2.404 68 R HA 0.390 4.730 4.340 0.000 0.000 0.291 68 R C 0.490 176.780 176.300 -0.016 0.000 1.025 68 R CA -0.237 55.818 56.100 -0.077 0.000 0.991 68 R CB 0.830 31.081 30.300 -0.081 0.000 1.053 68 R HN 0.125 nan 8.270 nan 0.000 0.479 69 I N -0.826 119.787 120.570 0.072 0.000 3.067 69 I HA 0.619 4.789 4.170 0.000 0.000 0.312 69 I C -2.145 173.986 176.117 0.024 0.000 1.073 69 I CA -2.779 58.547 61.300 0.044 0.000 1.016 69 I CB 1.860 39.915 38.000 0.092 0.000 1.227 69 I HN 0.319 nan 8.210 nan 0.000 0.456 70 P HA 0.163 nan 4.420 nan 0.000 0.275 70 P C -0.995 176.315 177.300 0.017 0.000 1.228 70 P CA -0.099 62.998 63.100 -0.006 0.000 0.786 70 P CB 0.651 32.334 31.700 -0.029 0.000 0.927 71 E N 2.462 122.686 120.200 0.040 0.000 2.345 71 E HA 0.238 4.588 4.350 0.000 0.000 0.259 71 E C -0.326 176.301 176.600 0.046 0.000 1.117 71 E CA -0.952 55.479 56.400 0.051 0.000 0.913 71 E CB 0.644 30.381 29.700 0.063 0.000 1.057 71 E HN 0.269 nan 8.360 nan 0.000 0.432 72 R N 0.610 121.142 120.500 0.052 0.000 2.583 72 R HA -0.056 4.284 4.340 0.000 0.000 0.274 72 R C 1.036 177.364 176.300 0.047 0.000 0.998 72 R CA 0.021 56.150 56.100 0.047 0.000 1.081 72 R CB 0.487 30.833 30.300 0.076 0.000 0.940 72 R HN 0.523 nan 8.270 nan 0.000 0.413 73 V N 3.753 123.683 119.914 0.026 0.000 2.688 73 V HA -0.122 3.998 4.120 0.000 0.000 0.256 73 V C 0.498 176.620 176.094 0.047 0.000 1.084 73 V CA 1.707 64.025 62.300 0.030 0.000 1.103 73 V CB 0.098 31.928 31.823 0.013 0.000 0.688 73 V HN 0.546 nan 8.190 nan 0.000 0.480 74 V N -4.604 115.365 119.914 0.093 0.000 3.147 74 V HA 0.559 4.679 4.120 0.000 0.000 0.306 74 V C -0.020 176.229 176.094 0.259 0.000 1.209 74 V CA -0.842 61.547 62.300 0.150 0.000 1.023 74 V CB 1.508 33.494 31.823 0.270 0.000 1.059 74 V HN 0.396 nan 8.190 nan 0.000 0.435 75 H N 0.438 119.557 119.070 0.083 0.000 2.826 75 H HA -0.210 4.346 4.556 -0.000 0.000 0.306 75 H C 1.385 176.761 175.328 0.080 0.000 1.235 75 H CA 0.749 56.853 56.048 0.094 0.000 1.150 75 H CB -1.003 28.820 29.762 0.102 0.000 1.409 75 H HN 1.214 nan 8.280 nan 0.000 0.420 76 A N 0.540 123.443 122.820 0.139 0.000 1.929 76 A HA -0.052 4.268 4.320 0.000 0.000 0.216 76 A C 1.486 179.150 177.584 0.134 0.000 1.176 76 A CA 1.143 53.251 52.037 0.119 0.000 0.628 76 A CB 0.114 19.161 19.000 0.079 0.000 0.816 76 A HN 0.218 nan 8.150 nan 0.000 0.444 77 K N 0.369 120.843 120.400 0.125 0.000 2.297 77 K HA 0.492 4.812 4.320 0.000 0.000 0.286 77 K C -0.022 176.688 176.600 0.182 0.000 1.053 77 K CA 0.758 57.132 56.287 0.145 0.000 0.940 77 K CB 0.561 33.132 32.500 0.118 0.000 1.019 77 K HN 0.329 nan 8.250 nan 0.000 0.475 78 G N 1.173 110.109 108.800 0.227 0.000 2.684 78 G HA2 0.748 4.708 3.960 0.000 0.000 0.290 78 G HA3 0.748 4.708 3.960 0.000 0.000 0.290 78 G C -1.759 173.316 174.900 0.293 0.000 1.425 78 G CA -0.536 44.693 45.100 0.215 0.000 0.822 78 G HN 0.710 nan 8.290 nan 0.000 0.482 79 A N -1.024 121.909 122.820 0.189 0.000 2.435 79 A HA 0.996 5.316 4.320 0.000 0.000 0.304 79 A C -0.041 177.596 177.584 0.088 0.000 1.064 79 A CA -0.119 52.075 52.037 0.261 0.000 0.727 79 A CB 2.016 21.212 19.000 0.327 0.000 1.284 79 A HN 1.997 nan 8.150 nan 0.000 0.415 80 G N -0.685 108.172 108.800 0.095 0.000 2.659 80 G HA2 0.868 4.828 3.960 0.000 0.000 0.296 80 G HA3 0.868 4.828 3.960 0.000 0.000 0.296 80 G C -0.725 174.153 174.900 -0.037 0.000 1.369 80 G CA 0.137 45.173 45.100 -0.106 0.000 0.937 80 G HN 1.889 nan 8.290 nan 0.000 0.485 81 A N 0.036 122.685 122.820 -0.286 0.000 2.588 81 A HA 0.926 5.246 4.320 0.000 0.000 0.290 81 A C -1.952 175.317 177.584 -0.525 0.000 1.136 81 A CA -0.722 51.244 52.037 -0.119 0.000 0.681 81 A CB 1.191 20.213 19.000 0.037 0.000 1.282 81 A HN 0.781 nan 8.150 nan 0.000 0.421 82 F N -1.117 118.803 119.950 -0.050 0.000 2.620 82 F HA 0.862 5.389 4.527 0.000 0.000 0.320 82 F C 0.897 176.657 175.800 -0.066 0.000 1.069 82 F CA 0.307 58.277 58.000 -0.049 0.000 0.953 82 F CB 2.389 41.369 39.000 -0.032 0.000 1.322 82 F HN 1.164 nan 8.300 nan 0.000 0.479 83 G N 0.046 108.916 108.800 0.116 0.000 2.637 83 G HA2 0.464 4.424 3.960 0.000 0.000 0.112 83 G HA3 0.464 4.424 3.960 0.000 0.000 0.112 83 G C -2.081 172.898 174.900 0.132 0.000 1.181 83 G CA -0.174 44.953 45.100 0.044 0.000 1.150 83 G HN 0.871 nan 8.290 nan 0.000 0.561 84 Y N -1.542 118.776 120.300 0.029 0.000 2.670 84 Y HA 0.820 5.370 4.550 0.000 0.000 0.334 84 Y C -1.777 174.169 175.900 0.078 0.000 1.185 84 Y CA -2.204 55.924 58.100 0.047 0.000 1.053 84 Y CB 1.537 40.022 38.460 0.040 0.000 1.298 84 Y HN 0.834 nan 8.280 nan 0.000 0.459 85 F N 1.915 121.951 119.950 0.144 0.000 2.482 85 F HA 0.665 5.192 4.527 0.000 0.000 0.331 85 F C -0.910 175.038 175.800 0.246 0.000 1.115 85 F CA -0.823 57.225 58.000 0.081 0.000 0.955 85 F CB 1.823 40.873 39.000 0.083 0.000 1.136 85 F HN 0.765 nan 8.300 nan 0.000 0.452 86 E N 5.349 125.169 120.200 -0.633 0.000 2.224 86 E HA 0.473 4.823 4.350 0.000 0.000 0.265 86 E C -1.628 174.513 176.600 -0.765 0.000 0.878 86 E CA -0.884 55.205 56.400 -0.518 0.000 0.759 86 E CB 2.136 31.823 29.700 -0.022 0.000 1.164 86 E HN 0.576 nan 8.360 nan 0.000 0.414 87 V N 3.833 123.404 119.914 -0.573 0.000 2.572 87 V HA 0.061 4.181 4.120 0.000 0.000 0.291 87 V C 1.209 177.270 176.094 -0.055 0.000 1.039 87 V CA 0.923 63.083 62.300 -0.232 0.000 1.055 87 V CB 1.165 32.966 31.823 -0.037 0.000 0.969 87 V HN 0.971 nan 8.190 nan 0.000 0.482 88 T N 0.448 115.049 114.554 0.078 0.000 2.955 88 T HA 0.269 4.619 4.350 0.000 0.000 0.251 88 T C 0.330 174.987 174.700 -0.072 0.000 1.002 88 T CA 0.053 62.192 62.100 0.065 0.000 0.970 88 T CB 0.172 69.159 68.868 0.198 0.000 1.091 88 T HN 0.652 nan 8.240 nan 0.000 0.495 89 H N 0.400 119.520 119.070 0.084 0.000 2.928 89 H HA 0.641 5.197 4.556 0.000 0.000 0.371 89 H C -1.460 173.932 175.328 0.106 0.000 1.186 89 H CA -1.081 55.023 56.048 0.093 0.000 1.134 89 H CB 1.267 31.090 29.762 0.101 0.000 1.824 89 H HN -0.002 nan 8.280 nan 0.000 0.554 90 D N 1.991 122.513 120.400 0.204 0.000 2.316 90 D HA 0.115 4.755 4.640 0.000 0.000 0.245 90 D C 0.426 176.809 176.300 0.138 0.000 1.171 90 D CA -0.168 53.919 54.000 0.145 0.000 0.856 90 D CB 0.538 41.393 40.800 0.091 0.000 1.090 90 D HN 0.661 nan 8.370 nan 0.000 0.476 91 I N 0.996 121.639 120.570 0.122 0.000 3.813 91 I HA 0.135 4.305 4.170 0.000 0.000 0.323 91 I C 1.252 177.408 176.117 0.066 0.000 1.536 91 I CA -0.476 60.900 61.300 0.127 0.000 1.083 91 I CB 0.288 38.358 38.000 0.116 0.000 1.265 91 I HN 0.141 nan 8.210 nan 0.000 0.507 92 T N -1.176 113.405 114.554 0.044 0.000 3.007 92 T HA -0.125 4.225 4.350 0.000 0.000 0.270 92 T C 1.715 176.393 174.700 -0.038 0.000 1.107 92 T CA 1.342 63.465 62.100 0.037 0.000 1.118 92 T CB -0.320 68.577 68.868 0.048 0.000 0.889 92 T HN 0.683 nan 8.240 nan 0.000 0.506 93 K N -0.137 120.169 120.400 -0.157 0.000 2.283 93 K HA -0.107 4.213 4.320 0.000 0.000 0.202 93 K C 1.235 177.653 176.600 -0.305 0.000 1.048 93 K CA 0.994 57.112 56.287 -0.282 0.000 0.948 93 K CB -0.354 31.877 32.500 -0.447 0.000 0.742 93 K HN 0.432 nan 8.250 nan 0.000 0.458 94 Y N 0.905 121.192 120.300 -0.020 0.000 2.422 94 Y HA 0.205 4.755 4.550 0.000 0.000 0.291 94 Y C 1.156 177.035 175.900 -0.035 0.000 1.144 94 Y CA 0.048 58.127 58.100 -0.035 0.000 1.208 94 Y CB 0.444 38.876 38.460 -0.046 0.000 1.195 94 Y HN 0.022 nan 8.280 nan 0.000 0.535 95 S N 0.364 116.146 115.700 0.137 0.000 2.557 95 S HA 0.317 4.787 4.470 0.000 0.000 0.291 95 S C 0.215 174.889 174.600 0.123 0.000 1.116 95 S CA -0.862 57.406 58.200 0.113 0.000 0.992 95 S CB 0.971 64.249 63.200 0.130 0.000 1.028 95 S HN 0.395 nan 8.310 nan 0.000 0.484 96 K N 2.954 123.402 120.400 0.080 0.000 2.444 96 K HA 0.431 4.751 4.320 0.000 0.000 0.193 96 K C 0.613 177.238 176.600 0.041 0.000 1.024 96 K CA 0.010 56.331 56.287 0.057 0.000 1.077 96 K CB 0.038 32.553 32.500 0.025 0.000 0.833 96 K HN 0.504 nan 8.250 nan 0.000 0.517 97 A N 2.247 125.098 122.820 0.052 0.000 2.548 97 A HA 0.033 4.353 4.320 0.000 0.000 0.247 97 A C 0.635 178.145 177.584 -0.124 0.000 1.067 97 A CA -0.181 51.799 52.037 -0.094 0.000 0.757 97 A CB 0.270 19.118 19.000 -0.253 0.000 0.996 97 A HN 0.378 nan 8.150 nan 0.000 0.504 98 K N 2.084 122.392 120.400 -0.154 0.000 2.160 98 K HA -0.148 4.172 4.320 0.000 0.000 0.206 98 K C 1.716 178.199 176.600 -0.195 0.000 1.047 98 K CA 1.398 57.609 56.287 -0.127 0.000 0.930 98 K CB -0.278 32.162 32.500 -0.100 0.000 0.720 98 K HN 0.591 nan 8.250 nan 0.000 0.450 99 V N 0.694 120.378 119.914 -0.382 0.000 2.568 99 V HA -0.216 3.904 4.120 0.000 0.000 0.253 99 V C 1.122 177.019 176.094 -0.329 0.000 1.072 99 V CA 1.736 63.776 62.300 -0.434 0.000 1.084 99 V CB -0.304 31.036 31.823 -0.805 0.000 0.676 99 V HN 0.189 nan 8.190 nan 0.000 0.469 100 F N -0.295 119.647 119.950 -0.012 0.000 2.721 100 F HA 0.280 4.807 4.527 -0.000 0.000 0.301 100 F C 1.933 177.731 175.800 -0.003 0.000 1.096 100 F CA 0.187 58.216 58.000 0.047 0.000 1.308 100 F CB -0.612 38.416 39.000 0.047 0.000 1.086 100 F HN 0.184 nan 8.300 nan 0.000 0.587 101 E N 0.987 121.233 120.200 0.076 0.000 2.245 101 E HA -0.299 4.051 4.350 0.000 0.000 0.217 101 E C -0.148 176.516 176.600 0.106 0.000 1.069 101 E CA 2.184 58.613 56.400 0.048 0.000 0.877 101 E CB -0.184 29.507 29.700 -0.014 0.000 0.757 101 E HN 0.666 nan 8.360 nan 0.000 0.464 102 H N -3.563 115.560 119.070 0.088 0.000 3.068 102 H HA 0.357 4.913 4.556 0.000 0.000 0.342 102 H C -0.742 174.618 175.328 0.054 0.000 1.284 102 H CA -0.863 55.222 56.048 0.060 0.000 1.181 102 H CB -0.004 29.776 29.762 0.031 0.000 1.898 102 H HN -0.064 nan 8.280 nan 0.000 0.540 103 I N 1.845 122.565 120.570 0.251 0.000 2.710 103 I HA 0.242 4.412 4.170 0.000 0.000 0.286 103 I C 1.426 177.664 176.117 0.202 0.000 1.181 103 I CA 1.400 62.791 61.300 0.152 0.000 1.430 103 I CB 0.389 38.433 38.000 0.072 0.000 1.367 103 I HN 1.146 nan 8.210 nan 0.000 0.577 104 G N 4.329 113.173 108.800 0.073 0.000 2.179 104 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 104 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 104 G C 0.346 175.277 174.900 0.053 0.000 0.977 104 G CA 0.200 45.332 45.100 0.055 0.000 0.641 104 G HN 0.725 nan 8.290 nan 0.000 0.533 105 K N 0.905 121.272 120.400 -0.055 0.000 2.322 105 K HA 0.457 4.777 4.320 0.000 0.000 0.283 105 K C 0.138 176.657 176.600 -0.134 0.000 1.042 105 K CA -0.144 56.027 56.287 -0.193 0.000 0.958 105 K CB 0.249 32.355 32.500 -0.656 0.000 0.984 105 K HN 0.188 nan 8.250 nan 0.000 0.473 106 K N 2.694 123.055 120.400 -0.065 0.000 2.244 106 K HA 0.264 4.584 4.320 0.000 0.000 0.260 106 K C -1.097 175.538 176.600 0.060 0.000 0.951 106 K CA -0.664 55.607 56.287 -0.028 0.000 0.826 106 K CB 2.122 34.547 32.500 -0.125 0.000 1.108 106 K HN 0.532 nan 8.250 nan 0.000 0.433 107 T N 4.411 119.078 114.554 0.188 0.000 2.861 107 T HA 0.358 4.708 4.350 0.000 0.000 0.287 107 T C -2.642 172.219 174.700 0.268 0.000 1.003 107 T CA -1.682 60.554 62.100 0.226 0.000 0.977 107 T CB 1.733 70.783 68.868 0.304 0.000 0.996 107 T HN 0.379 nan 8.240 nan 0.000 0.448 108 P HA 0.352 nan 4.420 nan 0.000 0.271 108 P C -0.747 176.712 177.300 0.265 0.000 1.216 108 P CA -0.356 62.894 63.100 0.250 0.000 0.776 108 P CB 0.536 32.369 31.700 0.222 0.000 0.881 109 I N -1.114 119.549 120.570 0.156 0.000 2.828 109 I HA 0.864 5.034 4.170 0.000 0.000 0.302 109 I C -1.318 174.819 176.117 0.033 0.000 1.101 109 I CA -1.605 59.655 61.300 -0.067 0.000 1.031 109 I CB 2.589 40.319 38.000 -0.450 0.000 1.231 109 I HN 0.261 nan 8.210 nan 0.000 0.427 110 A N 4.542 127.301 122.820 -0.101 0.000 2.343 110 A HA 0.829 5.149 4.320 0.000 0.000 0.316 110 A C -1.023 176.345 177.584 -0.360 0.000 1.104 110 A CA -0.601 51.279 52.037 -0.262 0.000 0.768 110 A CB 1.682 20.654 19.000 -0.046 0.000 1.213 110 A HN 0.568 nan 8.150 nan 0.000 0.456 111 V N 2.069 121.651 119.914 -0.553 0.000 2.735 111 V HA 0.684 4.804 4.120 0.000 0.000 0.310 111 V C -0.039 175.677 176.094 -0.631 0.000 1.061 111 V CA -0.669 61.279 62.300 -0.587 0.000 0.913 111 V CB 1.988 33.374 31.823 -0.729 0.000 1.005 111 V HN 0.946 nan 8.190 nan 0.000 0.428 112 R N 2.800 122.896 120.500 -0.674 0.000 2.483 112 R HA 0.588 4.928 4.340 0.000 0.000 0.303 112 R C -1.782 174.115 176.300 -0.672 0.000 0.987 112 R CA -0.403 55.381 56.100 -0.527 0.000 0.881 112 R CB 1.092 31.331 30.300 -0.101 0.000 1.177 112 R HN 0.517 nan 8.270 nan 0.000 0.451 113 F N 1.649 121.348 119.950 -0.418 0.000 2.403 113 F HA 0.609 5.136 4.527 -0.000 0.000 0.326 113 F C 0.657 176.263 175.800 -0.324 0.000 1.081 113 F CA -0.012 57.647 58.000 -0.569 0.000 1.041 113 F CB 1.975 40.254 39.000 -1.201 0.000 1.234 113 F HN 0.671 nan 8.300 nan 0.000 0.503 114 S N -1.401 114.339 115.700 0.067 0.000 2.656 114 S HA 0.591 5.061 4.470 0.000 0.000 0.265 114 S C -0.710 174.028 174.600 0.230 0.000 1.110 114 S CA -0.626 57.684 58.200 0.183 0.000 0.821 114 S CB 1.072 64.415 63.200 0.239 0.000 1.099 114 S HN 0.780 nan 8.310 nan 0.000 0.471 115 T N -1.586 113.063 114.554 0.158 0.000 2.855 115 T HA 0.795 5.145 4.350 0.000 0.000 0.275 115 T C 0.813 175.421 174.700 -0.153 0.000 1.022 115 T CA 0.078 62.217 62.100 0.065 0.000 0.977 115 T CB 0.419 69.326 68.868 0.066 0.000 1.559 115 T HN 0.892 nan 8.240 nan 0.000 0.600 116 V N -0.318 119.484 119.914 -0.186 0.000 3.134 116 V HA 0.369 4.489 4.120 0.000 0.000 0.222 116 V C 2.847 178.838 176.094 -0.171 0.000 1.247 116 V CA 0.595 62.687 62.300 -0.346 0.000 1.281 116 V CB -1.084 30.612 31.823 -0.211 0.000 1.169 116 V HN 0.992 nan 8.190 nan 0.000 0.512 117 A N 0.907 123.650 122.820 -0.129 0.000 1.854 117 A HA 0.243 4.563 4.320 0.000 0.000 0.214 117 A C 1.683 179.206 177.584 -0.103 0.000 1.192 117 A CA 1.289 53.241 52.037 -0.143 0.000 0.611 117 A CB -1.328 17.567 19.000 -0.174 0.000 0.832 117 A HN 0.637 nan 8.150 nan 0.000 0.442 118 G N 0.839 109.595 108.800 -0.072 0.000 2.647 118 G HA2 0.350 4.310 3.960 0.000 0.000 0.234 118 G HA3 0.350 4.310 3.960 0.000 0.000 0.234 118 G C 0.098 174.985 174.900 -0.021 0.000 1.252 118 G CA 0.141 45.213 45.100 -0.046 0.000 0.846 118 G HN 0.613 nan 8.290 nan 0.000 0.589 119 E N 0.577 120.769 120.200 -0.013 0.000 2.284 119 E HA 0.276 4.626 4.350 0.000 0.000 0.255 119 E C 1.321 177.941 176.600 0.034 0.000 1.052 119 E CA -0.476 55.932 56.400 0.012 0.000 0.904 119 E CB 0.406 30.111 29.700 0.008 0.000 1.217 119 E HN 0.251 nan 8.360 nan 0.000 0.438 120 S N 0.091 115.821 115.700 0.049 0.000 2.421 120 S HA -0.190 4.280 4.470 0.000 0.000 0.239 120 S C 1.531 176.158 174.600 0.045 0.000 1.054 120 S CA 1.868 60.105 58.200 0.060 0.000 1.035 120 S CB -0.491 62.748 63.200 0.066 0.000 0.840 120 S HN 0.764 nan 8.310 nan 0.000 0.475 121 G N 0.863 109.683 108.800 0.033 0.000 3.042 121 G HA2 0.204 4.164 3.960 0.000 0.000 0.212 121 G HA3 0.204 4.164 3.960 0.000 0.000 0.212 121 G C 0.451 175.366 174.900 0.025 0.000 1.166 121 G CA 0.260 45.376 45.100 0.026 0.000 0.767 121 G HN 0.592 nan 8.290 nan 0.000 0.546 122 S N 0.061 115.776 115.700 0.025 0.000 2.596 122 S HA 0.638 5.108 4.470 0.000 0.000 0.260 122 S C 0.538 175.158 174.600 0.034 0.000 1.336 122 S CA -0.078 58.135 58.200 0.021 0.000 0.993 122 S CB 1.493 64.699 63.200 0.010 0.000 0.923 122 S HN 0.583 nan 8.310 nan 0.000 0.567 123 A N 0.648 123.485 122.820 0.028 0.000 2.332 123 A HA 0.406 4.726 4.320 0.000 0.000 0.258 123 A C 0.617 178.233 177.584 0.054 0.000 1.087 123 A CA -0.555 51.505 52.037 0.037 0.000 0.802 123 A CB -0.057 18.954 19.000 0.018 0.000 1.042 123 A HN 0.877 nan 8.150 nan 0.000 0.489 124 D N 0.139 120.585 120.400 0.077 0.000 2.201 124 D HA -0.027 4.613 4.640 0.000 0.000 0.209 124 D C 1.272 177.608 176.300 0.060 0.000 0.961 124 D CA 2.019 56.082 54.000 0.104 0.000 0.861 124 D CB -0.413 40.480 40.800 0.155 0.000 0.997 124 D HN 0.659 nan 8.370 nan 0.000 0.486 125 T N 0.397 114.955 114.554 0.007 0.000 4.309 125 T HA 0.363 4.713 4.350 0.000 0.000 0.242 125 T C 0.376 175.049 174.700 -0.044 0.000 1.142 125 T CA -0.556 61.510 62.100 -0.056 0.000 1.042 125 T CB -0.991 67.761 68.868 -0.193 0.000 1.366 125 T HN -0.047 nan 8.240 nan 0.000 0.942 126 V N -1.023 118.882 119.914 -0.015 0.000 3.126 126 V HA 0.666 4.786 4.120 0.000 0.000 0.314 126 V C 0.096 176.174 176.094 -0.027 0.000 1.138 126 V CA -1.979 60.306 62.300 -0.024 0.000 1.034 126 V CB 1.835 33.645 31.823 -0.020 0.000 1.075 126 V HN 0.546 nan 8.190 nan 0.000 0.442 127 R N 1.312 121.779 120.500 -0.057 0.000 2.401 127 R HA 0.520 4.860 4.340 0.000 0.000 0.299 127 R C -1.038 175.221 176.300 -0.068 0.000 1.064 127 R CA 0.395 56.441 56.100 -0.090 0.000 1.000 127 R CB 0.081 30.270 30.300 -0.184 0.000 0.973 127 R HN 1.032 nan 8.270 nan 0.000 0.438 128 D N 3.178 123.572 120.400 -0.010 0.000 2.997 128 D HA 0.233 4.873 4.640 0.000 0.000 0.276 128 D C -2.871 173.508 176.300 0.131 0.000 1.141 128 D CA -0.888 53.146 54.000 0.057 0.000 0.727 128 D CB 1.631 42.451 40.800 0.034 0.000 1.306 128 D HN 0.237 nan 8.370 nan 0.000 0.439 129 P HA 0.476 nan 4.420 nan 0.000 0.277 129 P C -0.866 176.569 177.300 0.224 0.000 1.271 129 P CA -0.510 62.737 63.100 0.244 0.000 0.795 129 P CB 0.558 32.454 31.700 0.325 0.000 1.101 130 R N 0.212 120.877 120.500 0.275 0.000 2.561 130 R HA 0.524 4.864 4.340 0.000 0.000 0.297 130 R C 0.049 176.567 176.300 0.363 0.000 0.969 130 R CA -0.624 55.654 56.100 0.297 0.000 0.879 130 R CB 1.750 32.232 30.300 0.303 0.000 1.178 130 R HN 0.634 nan 8.270 nan 0.000 0.445 131 G N 1.259 110.306 108.800 0.412 0.000 2.467 131 G HA2 0.371 4.331 3.960 0.000 0.000 0.257 131 G HA3 0.371 4.331 3.960 0.000 0.000 0.257 131 G C -0.966 174.076 174.900 0.236 0.000 1.227 131 G CA 0.020 45.323 45.100 0.338 0.000 0.835 131 G HN 0.406 nan 8.290 nan 0.000 0.556 132 F N 2.053 121.972 119.950 -0.051 0.000 2.971 132 F HA 0.570 5.097 4.527 -0.000 0.000 0.373 132 F C 0.220 175.796 175.800 -0.374 0.000 1.288 132 F CA -1.640 56.277 58.000 -0.139 0.000 1.204 132 F CB 0.509 39.540 39.000 0.052 0.000 1.852 132 F HN 0.670 nan 8.300 nan 0.000 0.624 133 A N 2.651 125.229 122.820 -0.402 0.000 2.331 133 A HA 0.763 5.083 4.320 0.000 0.000 0.283 133 A C -1.051 176.006 177.584 -0.878 0.000 1.142 133 A CA -0.383 51.124 52.037 -0.883 0.000 0.812 133 A CB 0.835 18.745 19.000 -1.816 0.000 1.074 133 A HN 0.331 nan 8.150 nan 0.000 0.497 134 V N 2.956 122.429 119.914 -0.735 0.000 2.483 134 V HA 0.390 4.511 4.120 0.000 0.000 0.297 134 V C -0.037 175.760 176.094 -0.496 0.000 1.027 134 V CA -0.705 61.209 62.300 -0.644 0.000 0.855 134 V CB 1.551 32.870 31.823 -0.839 0.000 0.995 134 V HN 0.926 nan 8.190 nan 0.000 0.424 135 K N 4.384 124.595 120.400 -0.316 0.000 2.293 135 K HA 0.579 4.899 4.320 0.000 0.000 0.267 135 K C -1.579 174.686 176.600 -0.559 0.000 1.010 135 K CA -0.474 55.611 56.287 -0.336 0.000 0.875 135 K CB 0.739 33.016 32.500 -0.372 0.000 1.106 135 K HN 0.469 nan 8.250 nan 0.000 0.450 136 F N 4.438 124.088 119.950 -0.500 0.000 2.361 136 F HA 0.253 4.780 4.527 -0.000 0.000 0.364 136 F C -0.500 175.134 175.800 -0.277 0.000 1.120 136 F CA -0.665 57.145 58.000 -0.317 0.000 1.102 136 F CB 0.620 39.476 39.000 -0.240 0.000 1.183 136 F HN 0.412 nan 8.300 nan 0.000 0.476 137 Y N 1.722 122.001 120.300 -0.034 0.000 2.636 137 Y HA 0.262 4.812 4.550 0.000 0.000 0.341 137 Y C 1.035 176.836 175.900 -0.165 0.000 1.169 137 Y CA -0.853 57.128 58.100 -0.198 0.000 1.498 137 Y CB -0.292 37.855 38.460 -0.521 0.000 1.362 137 Y HN 0.550 nan 8.280 nan 0.000 0.494 138 T N -2.306 112.257 114.554 0.014 0.000 2.912 138 T HA 0.253 4.603 4.350 0.000 0.000 0.280 138 T C 0.877 175.546 174.700 -0.052 0.000 0.989 138 T CA -0.785 61.301 62.100 -0.022 0.000 0.995 138 T CB 1.252 70.083 68.868 -0.062 0.000 1.077 138 T HN 0.550 nan 8.240 nan 0.000 0.531 139 E N -0.176 119.993 120.200 -0.052 0.000 2.418 139 E HA 0.024 4.374 4.350 0.000 0.000 0.197 139 E C 0.532 177.103 176.600 -0.047 0.000 1.026 139 E CA 0.439 56.812 56.400 -0.045 0.000 0.862 139 E CB 0.039 29.721 29.700 -0.031 0.000 0.799 139 E HN 0.537 nan 8.360 nan 0.000 0.518 140 D N 0.289 120.652 120.400 -0.062 0.000 2.460 140 D HA 0.228 4.868 4.640 0.000 0.000 0.229 140 D C 0.276 176.541 176.300 -0.060 0.000 1.170 140 D CA 0.473 54.434 54.000 -0.064 0.000 0.827 140 D CB 0.127 40.874 40.800 -0.088 0.000 0.973 140 D HN 0.182 nan 8.370 nan 0.000 0.496 141 G N 0.583 109.353 108.800 -0.050 0.000 2.710 141 G HA2 -0.223 3.737 3.960 0.000 0.000 0.668 141 G HA3 -0.223 3.737 3.960 0.000 0.000 0.668 141 G C -0.364 174.513 174.900 -0.039 0.000 1.320 141 G CA -1.045 44.030 45.100 -0.041 0.000 0.860 141 G HN 0.169 nan 8.290 nan 0.000 0.538 142 N N -0.721 117.953 118.700 -0.043 0.000 2.525 142 N HA 0.537 5.277 4.740 0.000 0.000 0.271 142 N C -0.598 174.930 175.510 0.030 0.000 1.194 142 N CA 0.009 53.019 53.050 -0.067 0.000 0.964 142 N CB 0.982 39.373 38.487 -0.159 0.000 1.126 142 N HN 0.724 nan 8.380 nan 0.000 0.452 143 W N 2.517 123.707 121.300 -0.184 0.000 2.499 143 W HA 0.360 5.020 4.660 -0.000 0.000 0.320 143 W C -1.478 174.972 176.519 -0.114 0.000 1.010 143 W CA -0.866 56.353 57.345 -0.211 0.000 1.267 143 W CB 0.529 29.748 29.460 -0.403 0.000 1.316 143 W HN 0.322 nan 8.180 nan 0.000 0.431 144 D N 5.692 126.004 120.400 -0.148 0.000 2.317 144 D HA 0.193 4.833 4.640 0.000 0.000 0.234 144 D C -0.881 175.144 176.300 -0.459 0.000 1.112 144 D CA -0.289 53.569 54.000 -0.237 0.000 0.840 144 D CB 1.918 42.711 40.800 -0.011 0.000 1.078 144 D HN 0.381 nan 8.370 nan 0.000 0.486 145 L N 4.403 125.222 121.223 -0.672 0.000 2.321 145 L HA 0.212 4.552 4.340 0.000 0.000 0.272 145 L C -0.825 175.793 176.870 -0.421 0.000 1.050 145 L CA -0.654 53.802 54.840 -0.640 0.000 0.893 145 L CB 1.041 42.539 42.059 -0.936 0.000 1.272 145 L HN 0.066 nan 8.230 nan 0.000 0.435 146 V N 5.296 125.030 119.914 -0.300 0.000 2.276 146 V HA 0.574 4.694 4.120 0.000 0.000 0.249 146 V C 1.033 177.027 176.094 -0.167 0.000 1.160 146 V CA 0.137 62.252 62.300 -0.308 0.000 1.042 146 V CB -0.485 31.154 31.823 -0.306 0.000 1.224 146 V HN 0.786 nan 8.190 nan 0.000 0.496 147 G N 3.799 112.524 108.800 -0.126 0.000 3.016 147 G HA2 0.738 4.698 3.960 0.000 0.000 0.270 147 G HA3 0.738 4.698 3.960 0.000 0.000 0.270 147 G C -0.711 174.196 174.900 0.011 0.000 1.352 147 G CA -0.730 44.345 45.100 -0.042 0.000 1.060 147 G HN 0.652 nan 8.290 nan 0.000 0.538 148 N N -2.032 116.696 118.700 0.047 0.000 3.343 148 N HA 0.223 4.963 4.740 0.000 0.000 0.330 148 N C 0.207 175.842 175.510 0.208 0.000 1.560 148 N CA -0.769 52.384 53.050 0.172 0.000 0.752 148 N CB 0.412 39.024 38.487 0.208 0.000 1.863 148 N HN 0.392 nan 8.380 nan 0.000 0.636 149 N N -1.578 117.291 118.700 0.283 0.000 2.370 149 N HA 0.039 4.779 4.740 0.000 0.000 0.198 149 N C -0.660 175.025 175.510 0.293 0.000 1.156 149 N CA 0.052 53.327 53.050 0.374 0.000 0.839 149 N CB -0.109 38.617 38.487 0.398 0.000 0.989 149 N HN 0.602 nan 8.380 nan 0.000 0.468 150 T N 0.300 114.778 114.554 -0.126 0.000 2.876 150 T HA 0.375 4.725 4.350 0.000 0.000 0.289 150 T C -2.261 171.774 174.700 -1.108 0.000 1.014 150 T CA -1.954 59.594 62.100 -0.919 0.000 0.986 150 T CB 2.206 70.522 68.868 -0.920 0.000 1.021 150 T HN -0.174 nan 8.240 nan 0.000 0.458 151 P HA 0.131 nan 4.420 nan 0.000 0.225 151 P C 0.639 177.519 177.300 -0.701 0.000 1.156 151 P CA 0.487 62.911 63.100 -1.128 0.000 0.787 151 P CB -0.009 31.096 31.700 -0.993 0.000 0.802 152 I N -5.904 114.223 120.570 -0.739 0.000 3.237 152 I HA 0.692 4.862 4.170 0.000 0.000 0.308 152 I C -0.548 175.326 176.117 -0.404 0.000 1.093 152 I CA -1.447 59.519 61.300 -0.557 0.000 1.001 152 I CB 1.415 38.993 38.000 -0.702 0.000 1.245 152 I HN -0.289 nan 8.210 nan 0.000 0.485 153 F N -0.356 119.301 119.950 -0.489 0.000 2.706 153 F HA 0.528 5.055 4.527 -0.000 0.000 0.328 153 F C -0.044 175.500 175.800 -0.426 0.000 1.123 153 F CA -1.037 56.700 58.000 -0.438 0.000 0.978 153 F CB 1.596 40.468 39.000 -0.213 0.000 1.404 153 F HN 0.387 nan 8.300 nan 0.000 0.497 154 F N 1.871 121.137 119.950 -1.140 0.000 2.259 154 F HA 0.135 4.662 4.527 0.000 0.000 0.298 154 F C 0.745 176.341 175.800 -0.340 0.000 1.088 154 F CA 1.073 58.613 58.000 -0.767 0.000 1.358 154 F CB -0.245 38.086 39.000 -1.115 0.000 1.040 154 F HN 0.168 nan 8.300 nan 0.000 0.505 155 I N -2.143 118.498 120.570 0.118 0.000 3.042 155 I HA 0.481 4.651 4.170 0.000 0.000 0.310 155 I C 0.365 176.617 176.117 0.225 0.000 1.117 155 I CA -1.119 60.294 61.300 0.189 0.000 1.003 155 I CB 2.431 40.603 38.000 0.287 0.000 1.228 155 I HN -0.044 nan 8.210 nan 0.000 0.443 156 R N 0.265 120.858 120.500 0.156 0.000 2.543 156 R HA 0.413 4.753 4.340 0.000 0.000 0.323 156 R C -0.747 175.632 176.300 0.132 0.000 1.002 156 R CA -0.347 55.831 56.100 0.131 0.000 1.106 156 R CB 0.319 30.669 30.300 0.083 0.000 1.280 156 R HN 0.686 nan 8.270 nan 0.000 0.549 157 D N 1.539 122.036 120.400 0.161 0.000 2.788 157 D HA 0.177 4.817 4.640 0.000 0.000 0.247 157 D C -1.884 174.525 176.300 0.182 0.000 1.236 157 D CA -2.149 51.937 54.000 0.143 0.000 0.898 157 D CB 2.584 43.460 40.800 0.127 0.000 1.401 157 D HN -0.167 nan 8.370 nan 0.000 0.549 158 P HA -0.136 nan 4.420 nan 0.000 0.218 158 P C 1.719 179.139 177.300 0.201 0.000 1.146 158 P CA 0.519 63.714 63.100 0.159 0.000 0.813 158 P CB 0.601 32.351 31.700 0.083 0.000 0.778 159 I N -1.365 119.300 120.570 0.158 0.000 2.916 159 I HA -0.143 4.027 4.170 0.000 0.000 0.267 159 I C 1.573 177.791 176.117 0.168 0.000 1.263 159 I CA 0.728 62.112 61.300 0.140 0.000 1.471 159 I CB -0.064 37.994 38.000 0.097 0.000 1.089 159 I HN -0.147 nan 8.210 nan 0.000 0.468 160 L N -1.101 120.265 121.223 0.238 0.000 2.640 160 L HA 0.074 4.414 4.340 0.000 0.000 0.230 160 L C 1.583 178.634 176.870 0.301 0.000 1.123 160 L CA 0.309 55.320 54.840 0.284 0.000 0.900 160 L CB -0.274 42.014 42.059 0.381 0.000 1.146 160 L HN 0.132 nan 8.230 nan 0.000 0.484 161 F N 1.827 121.889 119.950 0.187 0.000 2.171 161 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 161 F C -0.563 175.266 175.800 0.050 0.000 1.090 161 F CA 1.445 59.574 58.000 0.215 0.000 1.293 161 F CB -0.717 38.392 39.000 0.182 0.000 1.013 161 F HN 0.120 nan 8.300 nan 0.000 0.486 162 P HA -0.116 nan 4.420 nan 0.000 0.216 162 P C 1.829 178.737 177.300 -0.653 0.000 1.153 162 P CA 2.046 64.930 63.100 -0.360 0.000 0.844 162 P CB 0.003 31.552 31.700 -0.252 0.000 0.787 163 S N -0.857 114.582 115.700 -0.435 0.000 2.353 163 S HA -0.188 4.282 4.470 0.000 0.000 0.222 163 S C 1.662 175.808 174.600 -0.756 0.000 1.035 163 S CA 1.182 59.100 58.200 -0.471 0.000 1.025 163 S CB -1.296 61.781 63.200 -0.205 0.000 0.902 163 S HN 0.108 nan 8.310 nan 0.000 0.440 164 F N 2.972 122.341 119.950 -0.967 0.000 2.065 164 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 164 F C 1.871 177.201 175.800 -0.784 0.000 1.112 164 F CA 1.193 58.500 58.000 -1.155 0.000 1.212 164 F CB -0.632 38.077 39.000 -0.485 0.000 0.975 164 F HN 0.079 nan 8.300 nan 0.000 0.476 165 I N 0.484 120.410 120.570 -1.073 0.000 2.208 165 I HA -0.324 3.846 4.170 0.000 0.000 0.245 165 I C 2.592 178.361 176.117 -0.580 0.000 1.097 165 I CA 1.756 62.485 61.300 -0.953 0.000 1.363 165 I CB -1.828 35.723 38.000 -0.749 0.000 1.051 165 I HN 0.362 nan 8.210 nan 0.000 0.413 166 H N 0.607 119.345 119.070 -0.554 0.000 2.319 166 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 166 H C 2.462 177.516 175.328 -0.457 0.000 1.092 166 H CA 1.635 57.439 56.048 -0.407 0.000 1.302 166 H CB 0.125 29.707 29.762 -0.301 0.000 1.373 166 H HN 0.393 nan 8.280 nan 0.000 0.497 167 S N 0.551 115.976 115.700 -0.459 0.000 2.442 167 S HA -0.146 4.324 4.470 0.000 0.000 0.236 167 S C 1.836 176.104 174.600 -0.553 0.000 1.007 167 S CA 0.878 58.786 58.200 -0.488 0.000 0.965 167 S CB 0.018 62.862 63.200 -0.593 0.000 0.773 167 S HN 0.368 nan 8.310 nan 0.000 0.504 168 Q N 0.647 120.022 119.800 -0.708 0.000 2.398 168 Q HA 0.259 4.599 4.340 0.000 0.000 0.204 168 Q C 0.871 176.620 176.000 -0.418 0.000 0.932 168 Q CA 0.588 56.000 55.803 -0.652 0.000 0.916 168 Q CB 0.067 28.275 28.738 -0.883 0.000 1.024 168 Q HN 0.558 nan 8.270 nan 0.000 0.504 169 K N 0.765 120.947 120.400 -0.364 0.000 2.842 169 K HA 0.310 4.630 4.320 0.000 0.000 0.310 169 K C 0.420 176.875 176.600 -0.241 0.000 0.992 169 K CA -0.468 55.657 56.287 -0.271 0.000 1.207 169 K CB 0.221 32.578 32.500 -0.239 0.000 1.478 169 K HN -0.050 nan 8.250 nan 0.000 0.601 170 R N 1.760 122.116 120.500 -0.240 0.000 2.457 170 R HA 0.143 4.483 4.340 0.000 0.000 0.284 170 R C 0.459 176.659 176.300 -0.167 0.000 1.024 170 R CA -0.619 55.340 56.100 -0.235 0.000 1.025 170 R CB 0.383 30.443 30.300 -0.399 0.000 1.063 170 R HN 0.480 nan 8.270 nan 0.000 0.493 171 N N 3.905 122.533 118.700 -0.119 0.000 2.412 171 N HA -0.037 4.703 4.740 0.000 0.000 0.258 171 N C -1.490 173.993 175.510 -0.044 0.000 1.236 171 N CA -1.019 51.985 53.050 -0.077 0.000 0.882 171 N CB 0.924 39.383 38.487 -0.046 0.000 1.066 171 N HN 0.386 nan 8.380 nan 0.000 0.465 172 P HA -0.176 nan 4.420 nan 0.000 0.221 172 P C 0.831 178.124 177.300 -0.012 0.000 1.145 172 P CA 1.405 64.479 63.100 -0.045 0.000 0.795 172 P CB 0.441 32.095 31.700 -0.076 0.000 0.775 173 Q N -0.043 119.754 119.800 -0.006 0.000 2.388 173 Q HA -0.024 4.316 4.340 0.000 0.000 0.204 173 Q C 2.097 178.108 176.000 0.019 0.000 0.946 173 Q CA 1.453 57.256 55.803 -0.001 0.000 0.880 173 Q CB -0.133 28.602 28.738 -0.005 0.000 0.997 173 Q HN 0.199 nan 8.270 nan 0.000 0.552 174 T N -2.951 111.618 114.554 0.026 0.000 3.043 174 T HA -0.074 4.276 4.350 0.000 0.000 0.263 174 T C 0.395 175.160 174.700 0.110 0.000 1.094 174 T CA 1.036 63.161 62.100 0.042 0.000 1.127 174 T CB -0.224 68.656 68.868 0.021 0.000 0.905 174 T HN 0.615 nan 8.240 nan 0.000 0.490 175 H N 0.066 119.109 119.070 -0.045 0.000 2.903 175 H HA -0.099 4.457 4.556 0.000 0.000 0.285 175 H C -0.724 174.578 175.328 -0.044 0.000 1.231 175 H CA 0.389 56.407 56.048 -0.050 0.000 1.135 175 H CB -2.206 27.531 29.762 -0.042 0.000 1.328 175 H HN 0.548 nan 8.280 nan 0.000 0.388 176 L N 0.126 121.316 121.223 -0.056 0.000 2.319 176 L HA 0.447 4.787 4.340 0.000 0.000 0.267 176 L C 0.579 177.389 176.870 -0.099 0.000 1.011 176 L CA -1.444 53.351 54.840 -0.075 0.000 0.818 176 L CB 1.266 43.311 42.059 -0.023 0.000 1.316 176 L HN -0.090 nan 8.230 nan 0.000 0.432 177 K N 1.235 121.584 120.400 -0.086 0.000 2.355 177 K HA 0.114 4.434 4.320 0.000 0.000 0.270 177 K C -0.785 175.785 176.600 -0.050 0.000 1.003 177 K CA 0.035 56.275 56.287 -0.078 0.000 0.957 177 K CB 0.481 32.958 32.500 -0.039 0.000 0.939 177 K HN 0.416 nan 8.250 nan 0.000 0.482 178 D N 2.878 123.241 120.400 -0.063 0.000 2.389 178 D HA 0.260 4.900 4.640 0.000 0.000 0.256 178 D C -2.040 174.235 176.300 -0.042 0.000 1.239 178 D CA -2.230 51.741 54.000 -0.048 0.000 0.925 178 D CB 1.444 42.208 40.800 -0.061 0.000 1.145 178 D HN -0.006 nan 8.370 nan 0.000 0.542 179 P HA -0.118 nan 4.420 nan 0.000 0.216 179 P C 0.787 178.127 177.300 0.066 0.000 1.150 179 P CA 0.875 63.980 63.100 0.008 0.000 0.843 179 P CB 0.486 32.142 31.700 -0.072 0.000 0.787 180 D N -1.480 118.926 120.400 0.011 0.000 2.117 180 D HA -0.135 4.505 4.640 0.000 0.000 0.197 180 D C 1.912 178.211 176.300 -0.002 0.000 0.987 180 D CA 1.284 55.289 54.000 0.008 0.000 0.829 180 D CB -0.553 40.252 40.800 0.009 0.000 0.961 180 D HN 0.203 nan 8.370 nan 0.000 0.460 181 M N -0.064 119.508 119.600 -0.046 0.000 2.099 181 M HA -0.140 4.340 4.480 0.000 0.000 0.262 181 M C 2.337 178.531 176.300 -0.176 0.000 1.067 181 M CA 0.807 56.053 55.300 -0.091 0.000 1.124 181 M CB -0.135 32.385 32.600 -0.135 0.000 1.353 181 M HN -0.121 nan 8.290 nan 0.000 0.410 182 V N -0.625 119.116 119.914 -0.289 0.000 2.219 182 V HA -0.300 3.820 4.120 0.000 0.000 0.248 182 V C 1.802 177.513 176.094 -0.638 0.000 1.053 182 V CA 2.307 64.225 62.300 -0.638 0.000 1.009 182 V CB -0.840 30.589 31.823 -0.657 0.000 0.636 182 V HN 0.590 nan 8.190 nan 0.000 0.445 183 W N -0.079 121.160 121.300 -0.101 0.000 2.467 183 W HA -0.027 4.633 4.660 -0.000 0.000 0.275 183 W C 2.257 178.780 176.519 0.007 0.000 1.239 183 W CA 0.962 58.330 57.345 0.038 0.000 1.266 183 W CB -0.442 29.021 29.460 0.005 0.000 1.112 183 W HN 0.337 nan 8.180 nan 0.000 0.576 184 D N -0.075 120.397 120.400 0.120 0.000 2.097 184 D HA -0.259 4.381 4.640 0.000 0.000 0.195 184 D C 1.875 178.243 176.300 0.113 0.000 0.989 184 D CA 1.301 55.349 54.000 0.080 0.000 0.827 184 D CB -0.455 40.390 40.800 0.074 0.000 0.966 184 D HN 0.066 nan 8.370 nan 0.000 0.456 185 F N -0.236 119.687 119.950 -0.045 0.000 2.102 185 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 185 F C 1.837 177.682 175.800 0.074 0.000 1.105 185 F CA 1.384 59.364 58.000 -0.034 0.000 1.239 185 F CB -0.375 38.542 39.000 -0.138 0.000 0.991 185 F HN 0.052 nan 8.300 nan 0.000 0.474 186 W N 0.962 122.214 121.300 -0.081 0.000 2.358 186 W HA -0.147 4.513 4.660 0.000 0.000 0.303 186 W C 3.097 179.507 176.519 -0.181 0.000 1.208 186 W CA 1.917 59.142 57.345 -0.199 0.000 1.274 186 W CB -1.690 27.645 29.460 -0.209 0.000 1.138 186 W HN 0.261 nan 8.180 nan 0.000 0.515 187 S N -0.069 115.730 115.700 0.164 0.000 2.399 187 S HA -0.148 4.322 4.470 0.000 0.000 0.231 187 S C 1.915 176.488 174.600 -0.044 0.000 1.022 187 S CA 1.189 59.412 58.200 0.039 0.000 0.983 187 S CB -0.936 62.302 63.200 0.062 0.000 0.803 187 S HN 0.249 nan 8.310 nan 0.000 0.480 188 L N -0.033 121.151 121.223 -0.065 0.000 2.313 188 L HA 0.183 4.523 4.340 0.000 0.000 0.214 188 L C 0.886 177.650 176.870 -0.176 0.000 1.119 188 L CA 0.476 55.258 54.840 -0.097 0.000 0.809 188 L CB -0.174 41.840 42.059 -0.074 0.000 0.933 188 L HN 0.146 nan 8.230 nan 0.000 0.449 189 R N 0.553 120.890 120.500 -0.272 0.000 2.587 189 R HA 0.219 4.559 4.340 0.000 0.000 0.283 189 R C -1.868 174.314 176.300 -0.197 0.000 1.472 189 R CA -2.014 53.917 56.100 -0.283 0.000 1.578 189 R CB 0.220 30.207 30.300 -0.521 0.000 1.130 189 R HN -0.030 nan 8.270 nan 0.000 0.602 190 P HA -0.176 nan 4.420 nan 0.000 0.226 190 P C 0.781 177.984 177.300 -0.161 0.000 1.146 190 P CA 0.953 63.947 63.100 -0.177 0.000 0.773 190 P CB 0.407 32.010 31.700 -0.161 0.000 0.772 191 E N 1.060 121.184 120.200 -0.127 0.000 2.333 191 E HA -0.126 4.224 4.350 0.000 0.000 0.198 191 E C 1.534 178.067 176.600 -0.112 0.000 1.007 191 E CA 1.373 57.713 56.400 -0.100 0.000 0.845 191 E CB -1.082 28.581 29.700 -0.062 0.000 0.766 191 E HN 0.365 nan 8.360 nan 0.000 0.507 192 S N 0.556 116.168 115.700 -0.146 0.000 2.555 192 S HA 0.008 4.478 4.470 0.000 0.000 0.230 192 S C 2.035 176.494 174.600 -0.235 0.000 0.978 192 S CA 0.071 58.161 58.200 -0.182 0.000 0.934 192 S CB -0.598 62.429 63.200 -0.288 0.000 0.766 192 S HN 0.216 nan 8.310 nan 0.000 0.533 193 L N 0.816 121.923 121.223 -0.193 0.000 1.990 193 L HA -0.200 4.140 4.340 0.000 0.000 0.213 193 L C 2.854 179.735 176.870 0.018 0.000 1.072 193 L CA 2.263 57.026 54.840 -0.130 0.000 0.755 193 L CB -0.864 41.114 42.059 -0.134 0.000 0.889 193 L HN 0.500 nan 8.230 nan 0.000 0.432 194 H N -0.907 118.084 119.070 -0.133 0.000 2.289 194 H HA -0.272 4.284 4.556 -0.000 0.000 0.296 194 H C 2.391 177.577 175.328 -0.236 0.000 1.091 194 H CA 1.677 57.630 56.048 -0.158 0.000 1.274 194 H CB 0.310 29.949 29.762 -0.205 0.000 1.364 194 H HN 0.200 nan 8.280 nan 0.000 0.490 195 Q N 0.490 120.117 119.800 -0.287 0.000 2.230 195 Q HA -0.064 4.276 4.340 0.000 0.000 0.202 195 Q C 2.249 178.071 176.000 -0.297 0.000 0.963 195 Q CA 1.097 56.571 55.803 -0.548 0.000 0.866 195 Q CB -0.217 27.841 28.738 -1.133 0.000 0.931 195 Q HN 0.348 nan 8.270 nan 0.000 0.452 196 V N 0.089 119.937 119.914 -0.110 0.000 2.626 196 V HA -0.206 3.914 4.120 0.000 0.000 0.252 196 V C 2.090 178.401 176.094 0.361 0.000 1.067 196 V CA 1.823 64.169 62.300 0.076 0.000 1.081 196 V CB -0.455 31.205 31.823 -0.271 0.000 0.686 196 V HN 0.335 nan 8.190 nan 0.000 0.468 197 S N -0.511 115.368 115.700 0.299 0.000 2.371 197 S HA -0.110 4.360 4.470 0.000 0.000 0.224 197 S C 1.750 176.543 174.600 0.322 0.000 1.029 197 S CA 1.356 59.819 58.200 0.437 0.000 0.978 197 S CB -0.363 63.140 63.200 0.506 0.000 0.833 197 S HN 0.606 nan 8.310 nan 0.000 0.466 198 F N 2.196 122.085 119.950 -0.102 0.000 2.134 198 F HA -0.037 4.490 4.527 -0.000 0.000 0.299 198 F C 1.861 177.660 175.800 -0.002 0.000 1.097 198 F CA 0.835 58.735 58.000 -0.166 0.000 1.264 198 F CB -0.304 38.448 39.000 -0.414 0.000 1.001 198 F HN 0.144 nan 8.300 nan 0.000 0.479 199 L N -0.792 120.546 121.223 0.192 0.000 2.201 199 L HA -0.113 4.227 4.340 0.000 0.000 0.212 199 L C 1.371 178.180 176.870 -0.100 0.000 1.105 199 L CA 1.834 56.722 54.840 0.080 0.000 0.775 199 L CB -0.887 41.254 42.059 0.137 0.000 0.913 199 L HN 0.112 nan 8.230 nan 0.000 0.440 200 F N -1.075 118.955 119.950 0.133 0.000 2.727 200 F HA 0.231 4.758 4.527 0.000 0.000 0.302 200 F C 1.713 177.557 175.800 0.072 0.000 1.097 200 F CA 0.186 58.266 58.000 0.133 0.000 1.330 200 F CB -0.376 38.745 39.000 0.201 0.000 1.084 200 F HN 0.126 nan 8.300 nan 0.000 0.578 201 S N -0.594 115.188 115.700 0.136 0.000 2.640 201 S HA 0.032 4.502 4.470 0.000 0.000 0.262 201 S C 1.280 175.859 174.600 -0.036 0.000 1.232 201 S CA -0.548 57.682 58.200 0.051 0.000 0.988 201 S CB 0.546 63.761 63.200 0.025 0.000 1.034 201 S HN 0.137 nan 8.310 nan 0.000 0.569 202 D N 0.562 120.932 120.400 -0.050 0.000 2.190 202 D HA -0.102 4.538 4.640 0.000 0.000 0.200 202 D C 1.800 178.055 176.300 -0.076 0.000 0.992 202 D CA 1.139 55.111 54.000 -0.048 0.000 0.854 202 D CB -0.271 40.506 40.800 -0.039 0.000 0.936 202 D HN 0.528 nan 8.370 nan 0.000 0.462 203 R N 0.418 120.818 120.500 -0.167 0.000 2.357 203 R HA 0.011 4.351 4.340 0.000 0.000 0.202 203 R C 2.052 178.290 176.300 -0.103 0.000 1.047 203 R CA 0.420 56.419 56.100 -0.169 0.000 1.034 203 R CB -0.274 29.798 30.300 -0.380 0.000 0.875 203 R HN 0.125 nan 8.270 nan 0.000 0.473 204 G N 0.969 109.706 108.800 -0.105 0.000 2.471 204 G HA2 -0.092 3.868 3.960 0.000 0.000 0.219 204 G HA3 -0.092 3.868 3.960 0.000 0.000 0.219 204 G C 0.808 175.700 174.900 -0.013 0.000 1.125 204 G CA 0.310 45.375 45.100 -0.058 0.000 0.775 204 G HN 0.200 nan 8.290 nan 0.000 0.548 205 I N 1.980 122.545 120.570 -0.008 0.000 2.623 205 I HA 0.248 4.418 4.170 0.000 0.000 0.275 205 I C -2.539 173.593 176.117 0.026 0.000 1.108 205 I CA -2.064 59.239 61.300 0.006 0.000 1.120 205 I CB 2.292 40.279 38.000 -0.021 0.000 1.249 205 I HN -0.133 nan 8.210 nan 0.000 0.500 206 P HA 0.016 nan 4.420 nan 0.000 0.272 206 P C -0.539 176.811 177.300 0.084 0.000 1.223 206 P CA -0.112 63.045 63.100 0.095 0.000 0.784 206 P CB 1.206 32.995 31.700 0.148 0.000 0.923 207 D N 1.585 122.059 120.400 0.122 0.000 2.508 207 D HA 0.333 4.973 4.640 0.000 0.000 0.224 207 D C 0.916 177.359 176.300 0.239 0.000 1.171 207 D CA 0.788 54.893 54.000 0.174 0.000 1.006 207 D CB -1.077 39.818 40.800 0.157 0.000 1.073 207 D HN 0.665 nan 8.370 nan 0.000 0.513 208 G N 3.314 112.195 108.800 0.136 0.000 2.728 208 G HA2 -0.243 3.717 3.960 0.000 0.000 0.294 208 G HA3 -0.243 3.717 3.960 0.000 0.000 0.294 208 G C 0.652 175.384 174.900 -0.280 0.000 1.342 208 G CA -0.452 44.578 45.100 -0.116 0.000 0.866 208 G HN 0.545 nan 8.290 nan 0.000 0.534 209 H N 0.403 119.345 119.070 -0.214 0.000 2.525 209 H HA 0.075 4.631 4.556 0.000 0.000 0.275 209 H C 2.693 177.769 175.328 -0.421 0.000 0.984 209 H CA 1.271 56.973 56.048 -0.577 0.000 1.264 209 H CB 0.185 29.141 29.762 -1.343 0.000 1.432 209 H HN 0.526 nan 8.280 nan 0.000 0.549 210 R N 0.502 120.893 120.500 -0.183 0.000 2.276 210 R HA -0.007 4.333 4.340 0.000 0.000 0.203 210 R C 0.128 176.272 176.300 -0.260 0.000 1.017 210 R CA 0.458 56.466 56.100 -0.154 0.000 1.010 210 R CB 0.170 30.244 30.300 -0.376 0.000 0.900 210 R HN 0.323 nan 8.270 nan 0.000 0.469 211 H N 0.692 119.823 119.070 0.102 0.000 2.507 211 H HA 0.266 4.822 4.556 0.000 0.000 0.271 211 H C 0.129 175.567 175.328 0.183 0.000 1.224 211 H CA -0.015 56.099 56.048 0.109 0.000 1.000 211 H CB -0.043 29.758 29.762 0.064 0.000 1.663 211 H HN 0.193 nan 8.280 nan 0.000 0.548 212 M N -1.305 118.527 119.600 0.387 0.000 2.683 212 M HA 0.491 4.971 4.480 0.000 0.000 0.274 212 M C -1.286 175.342 176.300 0.547 0.000 1.272 212 M CA -1.077 54.470 55.300 0.411 0.000 0.833 212 M CB 2.245 35.066 32.600 0.367 0.000 1.708 212 M HN -0.250 nan 8.290 nan 0.000 0.463 213 N N -0.242 118.694 118.700 0.392 0.000 2.483 213 N HA 0.785 5.525 4.740 0.000 0.000 0.285 213 N C -0.860 174.538 175.510 -0.188 0.000 1.210 213 N CA -0.287 52.854 53.050 0.152 0.000 0.931 213 N CB 1.997 40.430 38.487 -0.090 0.000 1.220 213 N HN 0.893 nan 8.380 nan 0.000 0.542 214 G N -0.381 107.839 108.800 -0.967 0.000 2.481 214 G HA2 0.689 4.649 3.960 0.000 0.000 0.315 214 G HA3 0.689 4.649 3.960 0.000 0.000 0.315 214 G C -1.764 172.005 174.900 -1.886 0.000 1.231 214 G CA -0.275 43.819 45.100 -1.677 0.000 0.968 214 G HN 0.417 nan 8.290 nan 0.000 0.482 215 Y N -0.738 118.999 120.300 -0.938 0.000 2.513 215 Y HA 0.467 5.017 4.550 0.000 0.000 0.340 215 Y C 1.094 176.793 175.900 -0.335 0.000 1.055 215 Y CA -0.523 57.202 58.100 -0.626 0.000 1.020 215 Y CB 2.497 40.651 38.460 -0.509 0.000 1.301 215 Y HN 0.645 nan 8.280 nan 0.000 0.453 216 G N 0.006 108.819 108.800 0.022 0.000 2.572 216 G HA2 0.129 4.089 3.960 0.000 0.000 0.216 216 G HA3 0.129 4.089 3.960 0.000 0.000 0.216 216 G C 0.856 175.837 174.900 0.135 0.000 1.133 216 G CA 0.895 46.129 45.100 0.224 0.000 0.791 216 G HN 0.727 nan 8.290 nan 0.000 0.538 217 S N -0.872 114.781 115.700 -0.077 0.000 1.577 217 S HA -0.247 4.223 4.470 0.000 0.000 0.240 217 S C 0.964 175.367 174.600 -0.328 0.000 0.755 217 S CA 1.310 59.334 58.200 -0.293 0.000 1.398 217 S CB -1.306 61.660 63.200 -0.390 0.000 1.552 217 S HN 0.678 nan 8.310 nan 0.000 0.510 218 H N 1.966 120.929 119.070 -0.178 0.000 2.801 218 H HA 0.258 4.814 4.556 0.000 0.000 0.377 218 H C 0.543 175.596 175.328 -0.458 0.000 1.304 218 H CA 1.088 56.899 56.048 -0.395 0.000 1.451 218 H CB -0.011 29.332 29.762 -0.699 0.000 1.474 218 H HN 0.389 nan 8.280 nan 0.000 0.620 219 T N 2.597 116.953 114.554 -0.330 0.000 2.806 219 T HA 0.338 4.688 4.350 0.000 0.000 0.290 219 T C -0.087 174.415 174.700 -0.329 0.000 0.966 219 T CA -0.240 61.695 62.100 -0.275 0.000 1.060 219 T CB 0.050 68.892 68.868 -0.043 0.000 0.927 219 T HN 0.199 nan 8.240 nan 0.000 0.485 220 F N 1.334 121.291 119.950 0.012 0.000 2.613 220 F HA 0.617 5.144 4.527 0.000 0.000 0.342 220 F C 0.498 176.419 175.800 0.202 0.000 1.066 220 F CA -1.237 56.827 58.000 0.107 0.000 1.002 220 F CB 1.452 40.573 39.000 0.201 0.000 1.319 220 F HN 0.226 nan 8.300 nan 0.000 0.495 221 K N 1.591 122.235 120.400 0.407 0.000 2.323 221 K HA 0.611 4.931 4.320 0.000 0.000 0.259 221 K C -1.675 175.021 176.600 0.160 0.000 0.947 221 K CA -0.355 56.100 56.287 0.281 0.000 0.819 221 K CB 0.890 33.529 32.500 0.232 0.000 1.109 221 K HN 0.556 nan 8.250 nan 0.000 0.429 222 L N 4.206 125.479 121.223 0.084 0.000 2.309 222 L HA 0.543 4.883 4.340 0.000 0.000 0.282 222 L C -0.740 176.127 176.870 -0.005 0.000 1.036 222 L CA -1.246 53.626 54.840 0.053 0.000 0.806 222 L CB 1.836 43.923 42.059 0.045 0.000 1.220 222 L HN 0.341 nan 8.230 nan 0.000 0.429 223 V N 2.116 122.031 119.914 0.001 0.000 2.531 223 V HA 0.298 4.418 4.120 0.000 0.000 0.301 223 V C -0.380 175.720 176.094 0.010 0.000 1.034 223 V CA -0.867 61.415 62.300 -0.029 0.000 0.865 223 V CB 1.935 33.743 31.823 -0.025 0.000 0.995 223 V HN 0.914 nan 8.190 nan 0.000 0.424 224 N N 4.035 122.737 118.700 0.003 0.000 2.458 224 N HA 0.497 5.237 4.740 0.000 0.000 0.271 224 N C 1.117 176.629 175.510 0.004 0.000 1.210 224 N CA -0.085 52.971 53.050 0.009 0.000 0.978 224 N CB 1.141 39.621 38.487 -0.012 0.000 1.206 224 N HN 0.572 nan 8.380 nan 0.000 0.536 225 A N 0.227 123.050 122.820 0.005 0.000 2.032 225 A HA -0.246 4.074 4.320 0.000 0.000 0.221 225 A C 1.582 179.165 177.584 -0.000 0.000 1.165 225 A CA 1.584 53.623 52.037 0.004 0.000 0.645 225 A CB -1.205 17.797 19.000 0.004 0.000 0.807 225 A HN 0.858 nan 8.150 nan 0.000 0.453 226 N N -1.594 117.101 118.700 -0.009 0.000 2.467 226 N HA 0.210 4.950 4.740 0.000 0.000 0.184 226 N C 0.974 176.481 175.510 -0.005 0.000 1.106 226 N CA 0.415 53.458 53.050 -0.012 0.000 0.892 226 N CB 0.081 38.553 38.487 -0.024 0.000 0.969 226 N HN 0.619 nan 8.380 nan 0.000 0.454 227 G N 1.315 110.119 108.800 0.006 0.000 2.141 227 G HA2 -0.246 3.714 3.960 0.000 0.000 0.242 227 G HA3 -0.246 3.714 3.960 0.000 0.000 0.242 227 G C -0.379 174.545 174.900 0.040 0.000 0.982 227 G CA -0.122 44.999 45.100 0.036 0.000 0.662 227 G HN 0.382 nan 8.290 nan 0.000 0.527 228 E N 0.028 120.213 120.200 -0.025 0.000 2.277 228 E HA 0.705 5.055 4.350 0.000 0.000 0.274 228 E C 0.364 176.861 176.600 -0.172 0.000 1.022 228 E CA -0.034 56.313 56.400 -0.088 0.000 0.853 228 E CB 1.679 31.327 29.700 -0.086 0.000 1.086 228 E HN 0.707 nan 8.360 nan 0.000 0.397 229 A N 1.491 124.090 122.820 -0.368 0.000 2.423 229 A HA 0.785 5.105 4.320 0.000 0.000 0.304 229 A C -0.724 176.656 177.584 -0.341 0.000 1.104 229 A CA -0.682 51.077 52.037 -0.463 0.000 0.757 229 A CB 1.425 19.851 19.000 -0.957 0.000 1.313 229 A HN 0.464 nan 8.150 nan 0.000 0.423 230 V N -2.426 117.430 119.914 -0.097 0.000 3.188 230 V HA 0.753 4.873 4.120 0.000 0.000 0.305 230 V C -1.556 174.560 176.094 0.037 0.000 1.232 230 V CA -1.053 61.280 62.300 0.055 0.000 1.043 230 V CB 1.129 33.001 31.823 0.081 0.000 1.068 230 V HN 0.791 nan 8.190 nan 0.000 0.439 231 Y N 1.273 121.729 120.300 0.259 0.000 2.387 231 Y HA 0.847 5.397 4.550 0.000 0.000 0.330 231 Y C 0.694 176.747 175.900 0.255 0.000 1.133 231 Y CA -0.255 57.989 58.100 0.240 0.000 1.152 231 Y CB 1.634 40.261 38.460 0.278 0.000 1.215 231 Y HN 1.264 nan 8.280 nan 0.000 0.466 232 C N 0.859 120.376 119.300 0.363 0.000 3.285 232 C HA 0.835 5.295 4.460 0.000 0.000 0.320 232 C C -1.481 173.382 174.990 -0.212 0.000 1.411 232 C CA -1.198 57.879 59.018 0.099 0.000 1.429 232 C CB 2.136 29.740 27.740 -0.227 0.000 1.812 232 C HN 0.709 nan 8.230 nan 0.000 0.454 233 K N 0.595 120.793 120.400 -0.337 0.000 2.422 233 K HA 0.648 4.968 4.320 0.000 0.000 0.251 233 K C -1.753 174.666 176.600 -0.302 0.000 0.933 233 K CA -0.140 55.914 56.287 -0.387 0.000 0.798 233 K CB 1.768 34.045 32.500 -0.371 0.000 1.238 233 K HN 0.720 nan 8.250 nan 0.000 0.428 234 F N 2.061 121.974 119.950 -0.061 0.000 2.421 234 F HA 0.387 4.914 4.527 -0.000 0.000 0.337 234 F C 0.777 176.368 175.800 -0.348 0.000 1.105 234 F CA -0.217 57.699 58.000 -0.139 0.000 1.049 234 F CB 1.084 40.025 39.000 -0.097 0.000 1.139 234 F HN 0.264 nan 8.300 nan 0.000 0.479 235 H N 2.758 121.738 119.070 -0.151 0.000 2.806 235 H HA 0.353 4.909 4.556 0.000 0.000 0.367 235 H C -1.619 173.619 175.328 -0.150 0.000 1.136 235 H CA -0.826 55.084 56.048 -0.230 0.000 1.178 235 H CB 2.394 32.083 29.762 -0.121 0.000 1.718 235 H HN 0.572 nan 8.280 nan 0.000 0.540 236 Y N 0.197 120.366 120.300 -0.218 0.000 2.317 236 Y HA 0.358 4.908 4.550 0.000 0.000 0.325 236 Y C -0.684 175.319 175.900 0.171 0.000 1.066 236 Y CA -1.332 56.768 58.100 0.001 0.000 1.203 236 Y CB 0.553 38.971 38.460 -0.071 0.000 1.127 236 Y HN 0.168 nan 8.280 nan 0.000 0.451 237 K N 1.718 122.381 120.400 0.438 0.000 2.205 237 K HA 0.250 4.570 4.320 0.000 0.000 0.279 237 K C 0.140 176.996 176.600 0.426 0.000 1.027 237 K CA -0.511 56.007 56.287 0.386 0.000 0.932 237 K CB 1.898 34.595 32.500 0.328 0.000 1.032 237 K HN 0.832 nan 8.250 nan 0.000 0.466 238 T N 1.916 116.668 114.554 0.330 0.000 2.829 238 T HA -0.021 4.329 4.350 0.000 0.000 0.293 238 T C 0.549 175.161 174.700 -0.146 0.000 0.970 238 T CA -0.155 61.841 62.100 -0.173 0.000 1.168 238 T CB -0.023 68.864 68.868 0.032 0.000 0.911 238 T HN 0.284 nan 8.240 nan 0.000 0.535 239 D N 3.933 124.146 120.400 -0.312 0.000 2.347 239 D HA -0.001 4.639 4.640 0.000 0.000 0.215 239 D C 1.625 177.862 176.300 -0.105 0.000 0.976 239 D CA 0.798 54.722 54.000 -0.127 0.000 0.884 239 D CB 0.323 41.053 40.800 -0.117 0.000 0.915 239 D HN 0.639 nan 8.370 nan 0.000 0.526 240 Q N -0.260 119.442 119.800 -0.164 0.000 2.360 240 Q HA 0.360 4.700 4.340 0.000 0.000 0.202 240 Q C 0.745 176.831 176.000 0.143 0.000 0.915 240 Q CA 0.233 56.022 55.803 -0.024 0.000 0.943 240 Q CB 0.945 29.608 28.738 -0.124 0.000 1.064 240 Q HN 0.164 nan 8.270 nan 0.000 0.511 241 G N 0.429 109.294 108.800 0.109 0.000 2.712 241 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 241 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 241 G C -0.798 174.216 174.900 0.190 0.000 1.321 241 G CA -0.983 44.196 45.100 0.131 0.000 0.813 241 G HN 0.067 nan 8.290 nan 0.000 0.599 242 I N 1.030 121.682 120.570 0.137 0.000 2.496 242 I HA 0.461 4.631 4.170 0.000 0.000 0.285 242 I C 0.638 176.784 176.117 0.049 0.000 1.080 242 I CA 0.379 61.766 61.300 0.144 0.000 1.404 242 I CB 1.281 39.364 38.000 0.139 0.000 1.403 242 I HN 0.679 nan 8.210 nan 0.000 0.539 243 K N 5.726 126.155 120.400 0.049 0.000 2.535 243 K HA 0.426 4.746 4.320 0.000 0.000 0.251 243 K C -1.315 175.300 176.600 0.024 0.000 0.942 243 K CA -0.633 55.615 56.287 -0.064 0.000 0.798 243 K CB 1.846 34.122 32.500 -0.374 0.000 1.267 243 K HN 0.549 nan 8.250 nan 0.000 0.434 244 N N 3.173 121.876 118.700 0.006 0.000 2.380 244 N HA 0.485 5.225 4.740 0.000 0.000 0.290 244 N C -1.097 174.410 175.510 -0.004 0.000 1.236 244 N CA -0.638 52.422 53.050 0.017 0.000 0.780 244 N CB 1.483 39.976 38.487 0.009 0.000 1.438 244 N HN 0.365 nan 8.380 nan 0.000 0.491 245 L N 0.905 122.120 121.223 -0.013 0.000 2.309 245 L HA 0.365 4.705 4.340 0.000 0.000 0.282 245 L C 1.053 177.903 176.870 -0.033 0.000 1.036 245 L CA -0.670 54.147 54.840 -0.039 0.000 0.806 245 L CB 1.319 43.327 42.059 -0.085 0.000 1.220 245 L HN 0.615 nan 8.230 nan 0.000 0.429 246 S N 1.133 116.816 115.700 -0.030 0.000 2.600 246 S HA 0.109 4.579 4.470 0.000 0.000 0.265 246 S C 1.305 175.893 174.600 -0.019 0.000 1.325 246 S CA -0.347 57.843 58.200 -0.018 0.000 1.002 246 S CB 1.362 64.554 63.200 -0.013 0.000 0.921 246 S HN 0.525 nan 8.310 nan 0.000 0.554 247 V N -0.852 119.060 119.914 -0.002 0.000 2.490 247 V HA -0.113 4.007 4.120 0.000 0.000 0.250 247 V C 2.004 178.096 176.094 -0.003 0.000 1.061 247 V CA 1.901 64.204 62.300 0.004 0.000 1.064 247 V CB -1.530 30.312 31.823 0.031 0.000 0.670 247 V HN 0.832 nan 8.190 nan 0.000 0.461 248 E N 1.167 121.366 120.200 -0.001 0.000 2.023 248 E HA -0.177 4.173 4.350 0.000 0.000 0.196 248 E C 2.043 178.630 176.600 -0.022 0.000 1.003 248 E CA 1.897 58.294 56.400 -0.004 0.000 0.809 248 E CB -0.563 29.137 29.700 -0.001 0.000 0.755 248 E HN 0.633 nan 8.360 nan 0.000 0.449 249 D N 0.294 120.673 120.400 -0.035 0.000 2.092 249 D HA -0.168 4.472 4.640 0.000 0.000 0.193 249 D C 1.954 178.197 176.300 -0.096 0.000 0.994 249 D CA 1.632 55.595 54.000 -0.062 0.000 0.828 249 D CB -0.532 40.227 40.800 -0.068 0.000 0.963 249 D HN 0.201 nan 8.370 nan 0.000 0.450 250 A N 1.296 124.058 122.820 -0.096 0.000 1.903 250 A HA -0.208 4.112 4.320 0.000 0.000 0.219 250 A C 2.352 179.885 177.584 -0.085 0.000 1.191 250 A CA 2.967 54.936 52.037 -0.114 0.000 0.638 250 A CB -0.890 18.064 19.000 -0.076 0.000 0.823 250 A HN 0.278 nan 8.150 nan 0.000 0.451 251 A N -0.504 122.287 122.820 -0.048 0.000 1.858 251 A HA -0.177 4.143 4.320 0.000 0.000 0.216 251 A C 2.260 179.825 177.584 -0.032 0.000 1.190 251 A CA 1.925 53.945 52.037 -0.028 0.000 0.617 251 A CB -0.564 18.432 19.000 -0.007 0.000 0.827 251 A HN 0.600 nan 8.150 nan 0.000 0.443 252 R N -0.268 120.211 120.500 -0.035 0.000 2.091 252 R HA -0.102 4.238 4.340 0.000 0.000 0.238 252 R C 1.941 178.217 176.300 -0.041 0.000 1.136 252 R CA 1.760 57.842 56.100 -0.029 0.000 0.959 252 R CB -0.427 29.857 30.300 -0.027 0.000 0.856 252 R HN 0.520 nan 8.270 nan 0.000 0.437 253 L N 0.843 122.016 121.223 -0.085 0.000 2.141 253 L HA -0.109 4.231 4.340 0.000 0.000 0.209 253 L C 2.539 179.370 176.870 -0.064 0.000 1.094 253 L CA 1.397 56.169 54.840 -0.113 0.000 0.763 253 L CB -0.480 41.394 42.059 -0.308 0.000 0.908 253 L HN 0.395 nan 8.230 nan 0.000 0.437 254 S N -0.993 114.672 115.700 -0.058 0.000 2.500 254 S HA -0.227 4.243 4.470 0.000 0.000 0.239 254 S C 1.819 176.417 174.600 -0.004 0.000 0.989 254 S CA 1.108 59.293 58.200 -0.025 0.000 0.951 254 S CB -0.093 63.094 63.200 -0.023 0.000 0.759 254 S HN 0.520 nan 8.310 nan 0.000 0.523 255 Q N 0.613 120.411 119.800 -0.004 0.000 2.431 255 Q HA 0.164 4.504 4.340 0.000 0.000 0.244 255 Q C 1.543 177.552 176.000 0.015 0.000 0.880 255 Q CA 0.563 56.370 55.803 0.007 0.000 0.954 255 Q CB 0.056 28.797 28.738 0.005 0.000 1.105 255 Q HN 0.742 nan 8.270 nan 0.000 0.558 256 E N 0.522 120.731 120.200 0.015 0.000 2.112 256 E HA -0.059 4.291 4.350 0.000 0.000 0.190 256 E C -0.193 176.435 176.600 0.047 0.000 0.979 256 E CA 0.813 57.230 56.400 0.029 0.000 0.814 256 E CB 0.383 30.101 29.700 0.030 0.000 0.762 256 E HN 0.074 nan 8.360 nan 0.000 0.460 257 D N -1.023 119.414 120.400 0.061 0.000 2.328 257 D HA 0.134 4.774 4.640 0.000 0.000 0.243 257 D C -2.348 174.011 176.300 0.099 0.000 1.324 257 D CA -2.019 52.038 54.000 0.095 0.000 0.966 257 D CB 1.316 42.214 40.800 0.164 0.000 1.324 257 D HN -0.257 nan 8.370 nan 0.000 0.549 258 P HA 0.026 nan 4.420 nan 0.000 0.223 258 P C 0.132 177.488 177.300 0.093 0.000 1.151 258 P CA 0.715 63.853 63.100 0.063 0.000 0.787 258 P CB 0.377 32.102 31.700 0.041 0.000 0.788 259 D N -2.245 118.213 120.400 0.098 0.000 2.460 259 D HA 0.014 4.654 4.640 0.000 0.000 0.229 259 D C 1.191 177.575 176.300 0.140 0.000 1.170 259 D CA -0.296 53.767 54.000 0.104 0.000 0.827 259 D CB -0.520 40.310 40.800 0.050 0.000 0.973 259 D HN 0.190 nan 8.370 nan 0.000 0.496 260 Y N 2.037 122.351 120.300 0.023 0.000 2.102 260 Y HA -0.292 4.258 4.550 0.000 0.000 0.280 260 Y C 2.313 178.213 175.900 -0.000 0.000 1.178 260 Y CA 2.312 60.419 58.100 0.011 0.000 1.146 260 Y CB -0.286 38.172 38.460 -0.003 0.000 0.968 260 Y HN 0.092 nan 8.280 nan 0.000 0.504 261 G N 0.120 109.014 108.800 0.157 0.000 2.418 261 G HA2 -0.248 3.712 3.960 0.000 0.000 0.217 261 G HA3 -0.248 3.712 3.960 0.000 0.000 0.217 261 G C 1.680 176.634 174.900 0.089 0.000 1.158 261 G CA 1.337 46.404 45.100 -0.055 0.000 0.771 261 G HN 0.522 nan 8.290 nan 0.000 0.545 262 I N -0.212 120.470 120.570 0.186 0.000 2.163 262 I HA -0.108 4.062 4.170 0.000 0.000 0.240 262 I C 2.830 179.045 176.117 0.163 0.000 1.081 262 I CA 1.112 62.548 61.300 0.228 0.000 1.353 262 I CB -0.306 37.802 38.000 0.180 0.000 1.054 262 I HN 0.082 nan 8.210 nan 0.000 0.407 263 R N 1.024 121.560 120.500 0.061 0.000 2.094 263 R HA -0.287 4.053 4.340 0.000 0.000 0.239 263 R C 2.051 178.361 176.300 0.018 0.000 1.137 263 R CA 2.648 58.765 56.100 0.028 0.000 0.943 263 R CB -0.452 29.826 30.300 -0.038 0.000 0.850 263 R HN 0.384 nan 8.270 nan 0.000 0.433 264 D N -0.303 120.010 120.400 -0.144 0.000 2.116 264 D HA -0.223 4.417 4.640 0.000 0.000 0.193 264 D C 1.924 178.215 176.300 -0.014 0.000 0.998 264 D CA 1.410 55.305 54.000 -0.174 0.000 0.836 264 D CB -0.063 40.505 40.800 -0.386 0.000 0.951 264 D HN 0.206 nan 8.370 nan 0.000 0.449 265 L N -0.642 120.623 121.223 0.069 0.000 2.005 265 L HA -0.014 4.326 4.340 0.000 0.000 0.207 265 L C 2.016 178.998 176.870 0.186 0.000 1.072 265 L CA 1.639 56.570 54.840 0.152 0.000 0.744 265 L CB -1.072 41.150 42.059 0.271 0.000 0.895 265 L HN 0.179 nan 8.230 nan 0.000 0.433 266 F N 0.519 120.535 119.950 0.109 0.000 2.171 266 F HA -0.217 4.310 4.527 0.000 0.000 0.300 266 F C 2.259 178.112 175.800 0.089 0.000 1.090 266 F CA 1.732 59.802 58.000 0.116 0.000 1.293 266 F CB -0.363 38.706 39.000 0.117 0.000 1.013 266 F HN 0.267 nan 8.300 nan 0.000 0.486 267 N N 0.569 119.445 118.700 0.294 0.000 2.270 267 N HA -0.089 4.651 4.740 0.000 0.000 0.181 267 N C 2.006 177.565 175.510 0.082 0.000 1.016 267 N CA 1.163 54.328 53.050 0.191 0.000 0.870 267 N CB -0.721 37.844 38.487 0.130 0.000 0.979 267 N HN 0.398 nan 8.380 nan 0.000 0.431 268 A N 1.728 124.584 122.820 0.061 0.000 1.835 268 A HA -0.078 4.242 4.320 0.000 0.000 0.215 268 A C 2.304 179.928 177.584 0.067 0.000 1.199 268 A CA 1.036 53.099 52.037 0.043 0.000 0.615 268 A CB -0.879 18.143 19.000 0.037 0.000 0.838 268 A HN 0.181 nan 8.150 nan 0.000 0.444 269 I N -0.056 120.566 120.570 0.086 0.000 2.194 269 I HA -0.336 3.834 4.170 0.000 0.000 0.246 269 I C 2.927 179.108 176.117 0.107 0.000 1.093 269 I CA 1.158 62.558 61.300 0.167 0.000 1.355 269 I CB -0.365 37.645 38.000 0.017 0.000 1.046 269 I HN 0.392 nan 8.210 nan 0.000 0.413 270 A N 0.515 123.299 122.820 -0.059 0.000 1.972 270 A HA -0.205 4.115 4.320 0.000 0.000 0.219 270 A C 2.234 179.840 177.584 0.038 0.000 1.169 270 A CA 2.238 54.250 52.037 -0.041 0.000 0.635 270 A CB -0.996 18.000 19.000 -0.007 0.000 0.810 270 A HN 0.537 nan 8.150 nan 0.000 0.446 271 T N -4.648 109.923 114.554 0.030 0.000 3.188 271 T HA 0.429 4.779 4.350 0.000 0.000 0.250 271 T C 1.266 175.924 174.700 -0.070 0.000 1.077 271 T CA 0.972 63.072 62.100 0.001 0.000 0.967 271 T CB 0.057 68.928 68.868 0.005 0.000 1.006 271 T HN 1.673 nan 8.240 nan 0.000 0.552 272 G N 2.141 110.874 108.800 -0.112 0.000 2.179 272 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 272 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 272 G C 0.238 174.758 174.900 -0.634 0.000 0.977 272 G CA 0.052 44.855 45.100 -0.494 0.000 0.641 272 G HN 0.610 nan 8.290 nan 0.000 0.533 273 K N 1.207 121.459 120.400 -0.248 0.000 2.737 273 K HA 0.284 4.604 4.320 0.000 0.000 0.251 273 K C -0.288 176.303 176.600 -0.014 0.000 1.280 273 K CA -0.532 55.668 56.287 -0.145 0.000 1.219 273 K CB -0.088 32.378 32.500 -0.057 0.000 1.587 273 K HN 0.368 nan 8.250 nan 0.000 0.279 274 Y N 2.516 122.815 120.300 -0.002 0.000 2.745 274 Y HA -0.005 4.545 4.550 0.000 0.000 0.335 274 Y C -1.616 174.272 175.900 -0.020 0.000 1.212 274 Y CA -2.883 55.222 58.100 0.007 0.000 1.535 274 Y CB -0.898 37.578 38.460 0.027 0.000 1.220 274 Y HN 0.359 nan 8.280 nan 0.000 0.531 275 P HA 0.249 nan 4.420 nan 0.000 0.277 275 P C -0.600 176.651 177.300 -0.082 0.000 1.240 275 P CA -0.336 62.713 63.100 -0.085 0.000 0.798 275 P CB 1.769 33.406 31.700 -0.105 0.000 0.979 276 S N 0.951 116.436 115.700 -0.358 0.000 2.618 276 S HA 0.715 5.185 4.470 0.000 0.000 0.277 276 S C -1.531 172.862 174.600 -0.347 0.000 1.138 276 S CA -0.783 57.355 58.200 -0.102 0.000 0.844 276 S CB 1.641 64.851 63.200 0.017 0.000 1.127 276 S HN 0.540 nan 8.310 nan 0.000 0.474 277 W N 0.459 121.875 121.300 0.194 0.000 2.936 277 W HA 0.437 5.097 4.660 0.000 0.000 0.338 277 W C -0.950 175.705 176.519 0.225 0.000 1.121 277 W CA -0.699 56.795 57.345 0.248 0.000 1.209 277 W CB 2.466 32.134 29.460 0.347 0.000 1.420 277 W HN 0.626 nan 8.180 nan 0.000 0.516 278 T N 2.716 117.500 114.554 0.383 0.000 2.767 278 T HA 0.264 4.614 4.350 0.000 0.000 0.288 278 T C -0.836 174.009 174.700 0.242 0.000 0.963 278 T CA -0.155 62.070 62.100 0.208 0.000 1.019 278 T CB 0.630 69.537 68.868 0.065 0.000 0.923 278 T HN 0.151 nan 8.240 nan 0.000 0.468 279 F N 4.747 124.724 119.950 0.044 0.000 2.391 279 F HA 0.537 5.064 4.527 0.000 0.000 0.359 279 F C -0.968 174.834 175.800 0.004 0.000 1.122 279 F CA -0.727 57.385 58.000 0.186 0.000 1.120 279 F CB 0.284 39.502 39.000 0.363 0.000 1.142 279 F HN 0.516 nan 8.300 nan 0.000 0.483 280 Y N 5.468 125.841 120.300 0.122 0.000 2.686 280 Y HA 0.737 5.287 4.550 0.000 0.000 0.330 280 Y C -0.101 175.815 175.900 0.027 0.000 1.082 280 Y CA -1.533 56.621 58.100 0.090 0.000 1.158 280 Y CB 1.170 39.616 38.460 -0.024 0.000 1.333 280 Y HN 0.472 nan 8.280 nan 0.000 0.519 281 I N -1.704 118.997 120.570 0.217 0.000 3.102 281 I HA 0.649 4.819 4.170 0.000 0.000 0.310 281 I C -1.719 174.415 176.117 0.028 0.000 1.246 281 I CA -1.250 60.103 61.300 0.089 0.000 0.979 281 I CB 2.709 40.697 38.000 -0.020 0.000 1.267 281 I HN 0.486 nan 8.210 nan 0.000 0.451 282 Q N 1.905 121.732 119.800 0.045 0.000 2.353 282 Q HA 0.713 5.053 4.340 0.000 0.000 0.268 282 Q C -1.508 174.593 176.000 0.169 0.000 1.045 282 Q CA -0.973 54.916 55.803 0.144 0.000 0.811 282 Q CB 3.360 32.296 28.738 0.331 0.000 1.305 282 Q HN 0.561 nan 8.270 nan 0.000 0.447 283 V N 3.282 123.253 119.914 0.095 0.000 2.495 283 V HA 0.531 4.651 4.120 0.000 0.000 0.298 283 V C -0.555 175.570 176.094 0.051 0.000 1.031 283 V CA -0.593 61.697 62.300 -0.016 0.000 0.871 283 V CB 1.802 33.415 31.823 -0.350 0.000 0.988 283 V HN 0.773 nan 8.190 nan 0.000 0.432 284 M N 4.805 124.405 119.600 0.000 0.000 2.204 284 M HA 0.446 4.926 4.480 0.000 0.000 0.293 284 M C 0.081 176.416 176.300 0.059 0.000 0.994 284 M CA -0.356 54.858 55.300 -0.143 0.000 0.925 284 M CB 1.991 34.093 32.600 -0.830 0.000 1.577 284 M HN 0.888 nan 8.290 nan 0.000 0.439 285 T N 1.044 115.658 114.554 0.101 0.000 2.813 285 T HA 0.240 4.590 4.350 0.000 0.000 0.297 285 T C 0.866 175.744 174.700 0.297 0.000 1.036 285 T CA -0.319 61.895 62.100 0.189 0.000 1.044 285 T CB 0.491 69.438 68.868 0.132 0.000 0.993 285 T HN 0.516 nan 8.240 nan 0.000 0.535 286 F N 1.289 121.243 119.950 0.006 0.000 2.161 286 F HA -0.075 4.452 4.527 0.000 0.000 0.300 286 F C 2.460 178.306 175.800 0.078 0.000 1.089 286 F CA 1.099 59.148 58.000 0.082 0.000 1.282 286 F CB -1.198 37.820 39.000 0.030 0.000 1.010 286 F HN 0.549 nan 8.300 nan 0.000 0.485 287 N N 0.311 119.150 118.700 0.231 0.000 2.069 287 N HA -0.187 4.553 4.740 0.000 0.000 0.191 287 N C 1.853 177.414 175.510 0.086 0.000 1.031 287 N CA 1.351 54.477 53.050 0.127 0.000 0.852 287 N CB -0.670 37.869 38.487 0.088 0.000 1.018 287 N HN 0.426 nan 8.380 nan 0.000 0.423 288 Q N 0.333 120.182 119.800 0.082 0.000 2.181 288 Q HA -0.022 4.318 4.340 0.000 0.000 0.205 288 Q C 2.017 178.013 176.000 -0.006 0.000 0.980 288 Q CA 1.403 57.244 55.803 0.062 0.000 0.862 288 Q CB -0.168 28.624 28.738 0.090 0.000 0.905 288 Q HN 0.398 nan 8.270 nan 0.000 0.429 289 A N 0.991 123.775 122.820 -0.059 0.000 1.978 289 A HA -0.246 4.074 4.320 0.000 0.000 0.220 289 A C 1.790 179.311 177.584 -0.105 0.000 1.170 289 A CA 1.533 53.451 52.037 -0.199 0.000 0.636 289 A CB -0.277 18.633 19.000 -0.151 0.000 0.810 289 A HN 0.344 nan 8.150 nan 0.000 0.448 290 E N -0.905 119.286 120.200 -0.016 0.000 2.033 290 E HA -0.106 4.244 4.350 0.000 0.000 0.189 290 E C 2.223 178.826 176.600 0.005 0.000 0.979 290 E CA 1.464 57.862 56.400 -0.002 0.000 0.802 290 E CB -0.146 29.569 29.700 0.026 0.000 0.763 290 E HN 0.783 nan 8.360 nan 0.000 0.449 291 T N -0.669 113.898 114.554 0.022 0.000 3.051 291 T HA -0.133 4.217 4.350 0.000 0.000 0.269 291 T C 0.634 175.337 174.700 0.006 0.000 1.127 291 T CA -0.071 62.032 62.100 0.006 0.000 1.107 291 T CB -0.409 68.468 68.868 0.016 0.000 0.898 291 T HN -0.002 nan 8.240 nan 0.000 0.517 292 F N 3.979 123.854 119.950 -0.127 0.000 2.578 292 F HA 0.282 4.809 4.527 -0.000 0.000 0.381 292 F C -1.372 174.294 175.800 -0.223 0.000 1.069 292 F CA -2.673 55.230 58.000 -0.163 0.000 1.231 292 F CB 0.709 39.553 39.000 -0.258 0.000 1.086 292 F HN -0.070 nan 8.300 nan 0.000 0.564 293 P HA -0.241 nan 4.420 nan 0.000 0.217 293 P C -0.143 176.581 177.300 -0.958 0.000 1.162 293 P CA 1.861 64.338 63.100 -1.038 0.000 0.901 293 P CB -0.027 30.755 31.700 -1.530 0.000 0.793 294 F N -2.449 117.138 119.950 -0.604 0.000 2.450 294 F HA 0.354 4.881 4.527 -0.000 0.000 0.361 294 F C 1.115 176.969 175.800 0.089 0.000 1.092 294 F CA -1.383 56.508 58.000 -0.182 0.000 1.105 294 F CB -0.911 38.036 39.000 -0.088 0.000 1.458 294 F HN -0.330 nan 8.300 nan 0.000 0.496 295 N N 3.081 121.982 118.700 0.335 0.000 2.405 295 N HA 0.137 4.877 4.740 0.000 0.000 0.260 295 N C -1.745 173.847 175.510 0.135 0.000 1.152 295 N CA -2.197 50.931 53.050 0.130 0.000 0.948 295 N CB 0.641 39.181 38.487 0.088 0.000 1.111 295 N HN 0.139 nan 8.380 nan 0.000 0.485 296 P HA -0.111 nan 4.420 nan 0.000 0.221 296 P C 0.194 177.343 177.300 -0.252 0.000 1.145 296 P CA 1.110 63.956 63.100 -0.423 0.000 0.795 296 P CB -0.029 31.139 31.700 -0.886 0.000 0.775 297 F N -0.260 119.669 119.950 -0.034 0.000 2.660 297 F HA 0.229 4.756 4.527 -0.000 0.000 0.302 297 F C 0.769 176.544 175.800 -0.042 0.000 1.103 297 F CA -1.398 56.542 58.000 -0.099 0.000 1.340 297 F CB -0.976 37.931 39.000 -0.155 0.000 1.048 297 F HN -0.115 nan 8.300 nan 0.000 0.551 298 D N 1.141 121.612 120.400 0.119 0.000 2.339 298 D HA 0.046 4.686 4.640 0.000 0.000 0.241 298 D C 1.236 177.553 176.300 0.027 0.000 1.183 298 D CA -0.114 53.937 54.000 0.085 0.000 0.859 298 D CB 0.933 41.783 40.800 0.085 0.000 1.067 298 D HN 0.079 nan 8.370 nan 0.000 0.484 299 L N 3.884 125.114 121.223 0.011 0.000 2.351 299 L HA -0.111 4.229 4.340 0.000 0.000 0.220 299 L C 2.003 178.811 176.870 -0.102 0.000 1.127 299 L CA 2.023 56.824 54.840 -0.064 0.000 0.786 299 L CB -0.774 41.267 42.059 -0.030 0.000 0.914 299 L HN 0.687 nan 8.230 nan 0.000 0.443 300 T N -4.248 110.270 114.554 -0.060 0.000 3.129 300 T HA 0.097 4.447 4.350 0.000 0.000 0.251 300 T C 0.712 175.397 174.700 -0.025 0.000 1.117 300 T CA -0.196 61.850 62.100 -0.090 0.000 1.034 300 T CB -0.101 68.737 68.868 -0.051 0.000 0.968 300 T HN 0.049 nan 8.240 nan 0.000 0.526 301 K N 1.665 122.051 120.400 -0.023 0.000 2.267 301 K HA 0.675 4.995 4.320 0.000 0.000 0.246 301 K C -0.274 176.353 176.600 0.045 0.000 0.954 301 K CA -0.791 55.545 56.287 0.082 0.000 0.824 301 K CB 2.593 35.203 32.500 0.184 0.000 1.167 301 K HN 0.175 nan 8.250 nan 0.000 0.431 302 V N -2.340 117.683 119.914 0.181 0.000 3.103 302 V HA 0.604 4.724 4.120 0.000 0.000 0.318 302 V C -1.215 175.120 176.094 0.402 0.000 1.114 302 V CA -1.014 61.353 62.300 0.111 0.000 1.020 302 V CB 1.746 33.622 31.823 0.088 0.000 1.085 302 V HN 0.593 nan 8.190 nan 0.000 0.446 303 W N 1.263 122.600 121.300 0.062 0.000 2.283 303 W HA 0.585 5.245 4.660 -0.000 0.000 0.317 303 W C -2.579 174.109 176.519 0.280 0.000 1.042 303 W CA -2.807 54.544 57.345 0.011 0.000 1.348 303 W CB 0.157 29.435 29.460 -0.303 0.000 1.216 303 W HN 0.422 nan 8.180 nan 0.000 0.404 304 P HA -0.082 nan 4.420 nan 0.000 0.260 304 P C 1.110 178.708 177.300 0.497 0.000 1.185 304 P CA 0.895 64.258 63.100 0.437 0.000 0.763 304 P CB 0.396 32.322 31.700 0.377 0.000 0.776 305 H N 2.490 121.702 119.070 0.236 0.000 2.319 305 H HA -0.252 4.304 4.556 0.000 0.000 0.297 305 H C 1.592 176.987 175.328 0.111 0.000 1.097 305 H CA 1.352 57.488 56.048 0.146 0.000 1.285 305 H CB 0.029 29.829 29.762 0.064 0.000 1.368 305 H HN 0.383 nan 8.280 nan 0.000 0.495 306 K N 0.835 121.373 120.400 0.231 0.000 2.059 306 K HA -0.172 4.148 4.320 0.000 0.000 0.212 306 K C 1.623 178.247 176.600 0.041 0.000 1.050 306 K CA 1.929 58.284 56.287 0.114 0.000 0.927 306 K CB -0.243 32.312 32.500 0.092 0.000 0.714 306 K HN 0.421 nan 8.250 nan 0.000 0.447 307 D N -1.023 119.402 120.400 0.042 0.000 2.162 307 D HA -0.055 4.585 4.640 0.000 0.000 0.203 307 D C -0.005 175.938 176.300 -0.596 0.000 0.967 307 D CA 1.041 54.885 54.000 -0.260 0.000 0.840 307 D CB 0.167 40.838 40.800 -0.216 0.000 0.972 307 D HN 0.296 nan 8.370 nan 0.000 0.482 308 Y N 1.102 121.462 120.300 0.101 0.000 2.681 308 Y HA 0.290 4.840 4.550 0.000 0.000 0.347 308 Y C -2.238 173.702 175.900 0.066 0.000 1.029 308 Y CA -2.406 55.737 58.100 0.071 0.000 1.279 308 Y CB 1.577 40.090 38.460 0.089 0.000 1.096 308 Y HN -0.157 nan 8.280 nan 0.000 0.580 309 P HA 0.054 nan 4.420 nan 0.000 0.272 309 P C -0.189 177.064 177.300 -0.078 0.000 1.223 309 P CA -0.093 63.001 63.100 -0.010 0.000 0.784 309 P CB 1.659 33.355 31.700 -0.006 0.000 0.923 310 L N 2.217 123.294 121.223 -0.243 0.000 2.456 310 L HA 0.211 4.551 4.340 0.000 0.000 0.272 310 L C 0.648 177.498 176.870 -0.033 0.000 1.189 310 L CA -0.277 54.398 54.840 -0.276 0.000 0.846 310 L CB -0.131 41.529 42.059 -0.664 0.000 1.111 310 L HN 0.231 nan 8.230 nan 0.000 0.475 311 I N 3.275 123.898 120.570 0.088 0.000 2.389 311 I HA 0.378 4.548 4.170 0.000 0.000 0.288 311 I C -2.267 173.972 176.117 0.204 0.000 0.999 311 I CA -2.994 58.384 61.300 0.131 0.000 1.129 311 I CB 1.158 39.214 38.000 0.093 0.000 1.288 311 I HN 0.225 nan 8.210 nan 0.000 0.444 312 P HA 0.195 nan 4.420 nan 0.000 0.268 312 P C 0.538 177.758 177.300 -0.133 0.000 1.204 312 P CA 0.121 63.072 63.100 -0.248 0.000 0.768 312 P CB 1.424 32.669 31.700 -0.758 0.000 0.842 313 V N 1.344 121.300 119.914 0.071 0.000 3.165 313 V HA 0.502 4.622 4.120 0.000 0.000 0.231 313 V C 0.825 177.142 176.094 0.371 0.000 1.365 313 V CA 1.082 63.569 62.300 0.312 0.000 1.286 313 V CB 0.230 32.356 31.823 0.505 0.000 1.081 313 V HN 0.810 nan 8.190 nan 0.000 0.477 314 G N -0.258 108.755 108.800 0.355 0.000 2.348 314 G HA2 0.456 4.416 3.960 0.000 0.000 0.296 314 G HA3 0.456 4.416 3.960 0.000 0.000 0.296 314 G C -2.058 172.975 174.900 0.221 0.000 1.258 314 G CA -0.490 44.726 45.100 0.194 0.000 0.868 314 G HN -0.070 nan 8.290 nan 0.000 0.488 315 K N -0.257 120.195 120.400 0.086 0.000 2.385 315 K HA 0.678 4.998 4.320 0.000 0.000 0.248 315 K C -1.191 175.535 176.600 0.209 0.000 0.955 315 K CA -0.648 55.745 56.287 0.177 0.000 0.816 315 K CB 2.327 34.891 32.500 0.108 0.000 1.250 315 K HN 0.375 nan 8.250 nan 0.000 0.434 316 L N 1.968 123.349 121.223 0.262 0.000 2.349 316 L HA 0.479 4.819 4.340 0.000 0.000 0.278 316 L C -0.770 176.184 176.870 0.141 0.000 0.996 316 L CA -1.100 53.847 54.840 0.178 0.000 0.825 316 L CB 1.896 44.080 42.059 0.209 0.000 1.243 316 L HN 0.123 nan 8.230 nan 0.000 0.412 317 V N 5.031 124.829 119.914 -0.193 0.000 2.444 317 V HA 0.401 4.521 4.120 0.000 0.000 0.294 317 V C -0.069 175.913 176.094 -0.187 0.000 1.022 317 V CA -0.430 61.731 62.300 -0.231 0.000 0.850 317 V CB 2.249 33.696 31.823 -0.627 0.000 0.992 317 V HN 0.533 nan 8.190 nan 0.000 0.426 318 L N 5.719 126.971 121.223 0.048 0.000 2.259 318 L HA 0.467 4.807 4.340 0.000 0.000 0.288 318 L C 0.434 177.242 176.870 -0.104 0.000 1.051 318 L CA -0.279 54.578 54.840 0.027 0.000 0.824 318 L CB 0.977 43.151 42.059 0.191 0.000 1.206 318 L HN 0.871 nan 8.230 nan 0.000 0.429 319 N N 3.092 121.625 118.700 -0.280 0.000 2.241 319 N HA 0.109 4.849 4.740 0.000 0.000 0.238 319 N C -0.123 175.074 175.510 -0.523 0.000 1.244 319 N CA -0.514 52.050 53.050 -0.810 0.000 0.880 319 N CB 0.637 38.652 38.487 -0.787 0.000 1.179 319 N HN 0.519 nan 8.380 nan 0.000 0.513 320 R N 0.024 120.411 120.500 -0.187 0.000 2.548 320 R HA 0.363 4.703 4.340 0.000 0.000 0.280 320 R C -1.611 174.707 176.300 0.029 0.000 1.061 320 R CA -0.490 55.564 56.100 -0.077 0.000 0.915 320 R CB 1.216 31.502 30.300 -0.023 0.000 1.210 320 R HN 0.081 nan 8.270 nan 0.000 0.442 321 N N 3.942 122.607 118.700 -0.059 0.000 2.493 321 N HA 0.390 5.130 4.740 0.000 0.000 0.275 321 N C -2.331 173.251 175.510 0.120 0.000 1.186 321 N CA -1.529 51.492 53.050 -0.049 0.000 0.978 321 N CB 1.089 39.267 38.487 -0.515 0.000 1.184 321 N HN 0.416 nan 8.380 nan 0.000 0.487 322 P HA 0.022 nan 4.420 nan 0.000 0.274 322 P C 0.119 177.539 177.300 0.200 0.000 1.237 322 P CA -0.179 63.058 63.100 0.228 0.000 0.793 322 P CB 1.298 33.225 31.700 0.378 0.000 0.977 323 V N 0.447 120.407 119.914 0.076 0.000 2.575 323 V HA 0.059 4.179 4.120 0.000 0.000 0.242 323 V C 1.183 177.355 176.094 0.130 0.000 1.045 323 V CA 1.227 63.585 62.300 0.095 0.000 1.065 323 V CB -0.574 31.256 31.823 0.011 0.000 0.717 323 V HN 0.680 nan 8.190 nan 0.000 0.467 324 N N -0.976 117.796 118.700 0.119 0.000 2.531 324 N HA 0.122 4.862 4.740 0.000 0.000 0.268 324 N C 0.305 175.950 175.510 0.225 0.000 1.023 324 N CA -0.385 52.763 53.050 0.164 0.000 0.896 324 N CB 1.653 40.218 38.487 0.129 0.000 1.233 324 N HN 0.280 nan 8.380 nan 0.000 0.512 325 Y N 4.281 124.673 120.300 0.155 0.000 2.128 325 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 325 Y C 1.674 177.675 175.900 0.168 0.000 1.154 325 Y CA 1.838 60.038 58.100 0.166 0.000 1.149 325 Y CB -0.106 38.443 38.460 0.147 0.000 0.976 325 Y HN 0.639 nan 8.280 nan 0.000 0.505 326 F N 0.268 120.395 119.950 0.294 0.000 2.134 326 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 326 F C 2.302 178.138 175.800 0.059 0.000 1.097 326 F CA 1.643 59.754 58.000 0.185 0.000 1.264 326 F CB -0.749 38.343 39.000 0.153 0.000 1.001 326 F HN 0.075 nan 8.300 nan 0.000 0.479 327 A N -0.332 122.593 122.820 0.176 0.000 1.929 327 A HA -0.120 4.200 4.320 0.000 0.000 0.216 327 A C 2.022 179.577 177.584 -0.049 0.000 1.176 327 A CA 1.778 53.844 52.037 0.049 0.000 0.628 327 A CB -0.588 18.479 19.000 0.112 0.000 0.816 327 A HN 0.564 nan 8.150 nan 0.000 0.444 328 E N -1.188 118.999 120.200 -0.022 0.000 2.389 328 E HA 0.104 4.454 4.350 0.000 0.000 0.199 328 E C 1.391 177.983 176.600 -0.013 0.000 0.978 328 E CA 0.606 57.035 56.400 0.048 0.000 0.912 328 E CB 0.466 30.244 29.700 0.130 0.000 0.907 328 E HN 0.417 nan 8.360 nan 0.000 0.494 329 V N 0.195 119.942 119.914 -0.278 0.000 2.854 329 V HA -0.045 4.075 4.120 0.000 0.000 0.236 329 V C 2.010 177.854 176.094 -0.417 0.000 1.157 329 V CA 0.719 62.736 62.300 -0.473 0.000 1.187 329 V CB 0.020 31.201 31.823 -1.069 0.000 0.949 329 V HN 0.003 nan 8.190 nan 0.000 0.488 330 E N 1.155 121.089 120.200 -0.444 0.000 2.085 330 E HA -0.230 4.120 4.350 0.000 0.000 0.194 330 E C 2.110 178.505 176.600 -0.343 0.000 0.994 330 E CA 1.717 57.952 56.400 -0.276 0.000 0.801 330 E CB -0.208 29.354 29.700 -0.230 0.000 0.743 330 E HN 0.629 nan 8.360 nan 0.000 0.453 331 Q N -0.267 119.259 119.800 -0.457 0.000 2.444 331 Q HA 0.118 4.458 4.340 0.000 0.000 0.206 331 Q C 0.509 176.351 176.000 -0.265 0.000 0.948 331 Q CA -0.206 55.377 55.803 -0.366 0.000 0.946 331 Q CB 0.168 28.678 28.738 -0.379 0.000 1.027 331 Q HN 0.376 nan 8.270 nan 0.000 0.513 332 I N 0.827 121.235 120.570 -0.270 0.000 2.754 332 I HA 0.136 4.306 4.170 0.000 0.000 0.285 332 I C -0.719 175.132 176.117 -0.444 0.000 1.166 332 I CA -0.170 60.918 61.300 -0.354 0.000 1.417 332 I CB 0.647 38.406 38.000 -0.401 0.000 1.382 332 I HN -0.048 nan 8.210 nan 0.000 0.588 333 A N 7.359 129.804 122.820 -0.624 0.000 2.375 333 A HA 0.650 4.970 4.320 0.000 0.000 0.295 333 A C -1.392 175.814 177.584 -0.630 0.000 1.066 333 A CA -0.410 51.177 52.037 -0.750 0.000 0.722 333 A CB 0.579 18.892 19.000 -1.146 0.000 1.206 333 A HN 0.567 nan 8.150 nan 0.000 0.435 334 F N 1.664 121.576 119.950 -0.063 0.000 2.436 334 F HA 0.469 4.996 4.527 -0.000 0.000 0.340 334 F C -0.205 175.708 175.800 0.188 0.000 1.113 334 F CA -0.373 57.627 58.000 0.000 0.000 1.022 334 F CB 2.066 41.018 39.000 -0.080 0.000 1.128 334 F HN 0.429 nan 8.300 nan 0.000 0.466 335 D N 5.118 125.647 120.400 0.214 0.000 2.471 335 D HA 0.228 4.868 4.640 0.000 0.000 0.245 335 D C -2.047 174.211 176.300 -0.069 0.000 1.116 335 D CA -1.529 52.536 54.000 0.110 0.000 0.853 335 D CB 2.022 42.938 40.800 0.193 0.000 1.123 335 D HN 0.162 nan 8.370 nan 0.000 0.540 336 P HA -0.169 nan 4.420 nan 0.000 0.218 336 P C 1.323 178.617 177.300 -0.011 0.000 1.146 336 P CA 1.136 64.131 63.100 -0.176 0.000 0.813 336 P CB 0.245 31.753 31.700 -0.321 0.000 0.778 337 S N -2.604 113.088 115.700 -0.015 0.000 2.555 337 S HA -0.032 4.438 4.470 0.000 0.000 0.230 337 S C 0.953 175.593 174.600 0.066 0.000 0.978 337 S CA 0.315 58.540 58.200 0.042 0.000 0.934 337 S CB -1.008 62.220 63.200 0.047 0.000 0.766 337 S HN 0.079 nan 8.310 nan 0.000 0.533 338 N N 2.338 121.080 118.700 0.069 0.000 2.466 338 N HA 0.379 5.119 4.740 0.000 0.000 0.263 338 N C -0.963 174.634 175.510 0.145 0.000 1.178 338 N CA 0.551 53.647 53.050 0.077 0.000 0.983 338 N CB 0.108 38.625 38.487 0.049 0.000 1.331 338 N HN 0.505 nan 8.380 nan 0.000 0.500 339 M N 2.948 122.601 119.600 0.088 0.000 2.213 339 M HA 0.372 4.852 4.480 0.000 0.000 0.286 339 M C -2.398 173.865 176.300 -0.061 0.000 1.008 339 M CA -1.552 53.764 55.300 0.026 0.000 0.937 339 M CB 3.145 35.776 32.600 0.052 0.000 1.600 339 M HN 0.142 nan 8.290 nan 0.000 0.450 340 P HA 0.484 nan 4.420 nan 0.000 0.280 340 P C -2.866 174.342 177.300 -0.153 0.000 1.272 340 P CA -1.690 61.316 63.100 -0.156 0.000 0.819 340 P CB -0.289 31.286 31.700 -0.209 0.000 1.122 341 P HA 0.076 nan 4.420 nan 0.000 0.262 341 P C 0.954 178.203 177.300 -0.086 0.000 1.182 341 P CA 1.636 64.697 63.100 -0.065 0.000 0.761 341 P CB -0.243 31.431 31.700 -0.042 0.000 0.795 342 G N 2.514 111.286 108.800 -0.046 0.000 2.259 342 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 342 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 342 G C -0.036 174.848 174.900 -0.026 0.000 1.001 342 G CA -0.366 44.720 45.100 -0.024 0.000 0.627 342 G HN 0.485 nan 8.290 nan 0.000 0.501 343 I N 1.240 121.756 120.570 -0.091 0.000 2.466 343 I HA 0.621 4.791 4.170 0.000 0.000 0.289 343 I C -0.334 175.796 176.117 0.022 0.000 1.026 343 I CA -0.687 60.573 61.300 -0.067 0.000 1.078 343 I CB 1.995 39.780 38.000 -0.359 0.000 1.249 343 I HN 0.128 nan 8.210 nan 0.000 0.429 344 E N 3.329 123.612 120.200 0.139 0.000 2.445 344 E HA 0.758 5.108 4.350 0.000 0.000 0.273 344 E C -1.012 175.742 176.600 0.256 0.000 0.961 344 E CA -1.095 55.404 56.400 0.165 0.000 0.807 344 E CB 2.334 32.116 29.700 0.136 0.000 1.362 344 E HN 0.620 nan 8.360 nan 0.000 0.453 345 A N 0.794 123.716 122.820 0.170 0.000 2.286 345 A HA 0.559 4.879 4.320 0.000 0.000 0.286 345 A C 0.117 177.700 177.584 -0.003 0.000 1.097 345 A CA -0.305 51.774 52.037 0.070 0.000 0.821 345 A CB 0.642 19.628 19.000 -0.023 0.000 1.076 345 A HN 0.542 nan 8.150 nan 0.000 0.490 346 S N 0.336 115.922 115.700 -0.190 0.000 2.758 346 S HA 0.576 5.046 4.470 0.000 0.000 0.292 346 S C -2.365 171.938 174.600 -0.494 0.000 1.131 346 S CA -1.155 56.834 58.200 -0.352 0.000 0.997 346 S CB 0.754 63.611 63.200 -0.572 0.000 1.111 346 S HN 0.340 nan 8.310 nan 0.000 0.552 347 P HA 0.124 nan 4.420 nan 0.000 0.242 347 P C -0.376 176.685 177.300 -0.399 0.000 1.197 347 P CA 0.310 63.076 63.100 -0.557 0.000 0.765 347 P CB -0.243 31.125 31.700 -0.553 0.000 0.936 348 D N 0.736 120.887 120.400 -0.415 0.000 2.554 348 D HA -0.108 4.532 4.640 0.000 0.000 0.251 348 D C 1.025 177.240 176.300 -0.142 0.000 1.213 348 D CA 0.618 54.522 54.000 -0.161 0.000 0.900 348 D CB 0.612 41.326 40.800 -0.143 0.000 1.135 348 D HN 0.079 nan 8.370 nan 0.000 0.522 349 K N 3.603 123.973 120.400 -0.049 0.000 2.044 349 K HA -0.200 4.120 4.320 0.000 0.000 0.210 349 K C 2.106 178.688 176.600 -0.029 0.000 1.049 349 K CA 1.168 57.438 56.287 -0.029 0.000 0.927 349 K CB -0.086 32.432 32.500 0.030 0.000 0.713 349 K HN 0.510 nan 8.250 nan 0.000 0.443 350 M N 0.516 120.127 119.600 0.017 0.000 2.073 350 M HA -0.183 4.297 4.480 0.000 0.000 0.258 350 M C 2.411 178.656 176.300 -0.091 0.000 1.070 350 M CA 1.399 56.727 55.300 0.048 0.000 1.103 350 M CB -0.978 31.728 32.600 0.177 0.000 1.321 350 M HN 0.177 nan 8.290 nan 0.000 0.405 351 L N 0.813 121.809 121.223 -0.377 0.000 2.083 351 L HA -0.189 4.151 4.340 0.000 0.000 0.209 351 L C 2.518 179.177 176.870 -0.352 0.000 1.083 351 L CA 1.760 56.129 54.840 -0.785 0.000 0.752 351 L CB -0.726 40.591 42.059 -1.237 0.000 0.899 351 L HN 0.309 nan 8.230 nan 0.000 0.433 352 Q N -0.338 119.320 119.800 -0.236 0.000 2.135 352 Q HA -0.147 4.193 4.340 0.000 0.000 0.204 352 Q C 2.096 178.066 176.000 -0.049 0.000 0.981 352 Q CA 1.668 57.393 55.803 -0.130 0.000 0.856 352 Q CB -0.742 27.930 28.738 -0.110 0.000 0.902 352 Q HN 0.680 nan 8.270 nan 0.000 0.425 353 G N 0.504 109.284 108.800 -0.033 0.000 2.421 353 G HA2 -0.203 3.757 3.960 0.000 0.000 0.217 353 G HA3 -0.203 3.757 3.960 0.000 0.000 0.217 353 G C 1.457 176.402 174.900 0.075 0.000 1.143 353 G CA 0.056 45.184 45.100 0.047 0.000 0.784 353 G HN 0.266 nan 8.290 nan 0.000 0.541 354 R N -0.206 120.287 120.500 -0.012 0.000 2.235 354 R HA 0.198 4.538 4.340 0.000 0.000 0.213 354 R C 2.217 178.528 176.300 0.019 0.000 1.059 354 R CA 0.128 56.248 56.100 0.033 0.000 0.997 354 R CB -0.244 29.997 30.300 -0.099 0.000 0.884 354 R HN 0.330 nan 8.270 nan 0.000 0.462 355 L N -0.398 120.827 121.223 0.003 0.000 2.201 355 L HA -0.117 4.223 4.340 0.000 0.000 0.212 355 L C 1.996 178.931 176.870 0.108 0.000 1.105 355 L CA 0.957 55.814 54.840 0.028 0.000 0.775 355 L CB -0.207 41.866 42.059 0.024 0.000 0.913 355 L HN 0.165 nan 8.230 nan 0.000 0.440 356 F N 0.171 120.136 119.950 0.025 0.000 2.383 356 F HA 0.200 4.727 4.527 0.000 0.000 0.287 356 F C 2.390 178.215 175.800 0.042 0.000 1.069 356 F CA 0.610 58.629 58.000 0.032 0.000 1.402 356 F CB -0.335 38.671 39.000 0.011 0.000 1.116 356 F HN -0.094 nan 8.300 nan 0.000 0.549 357 A N 0.422 123.035 122.820 -0.345 0.000 1.892 357 A HA -0.230 4.090 4.320 0.000 0.000 0.218 357 A C 2.030 179.347 177.584 -0.444 0.000 1.188 357 A CA 2.201 53.965 52.037 -0.455 0.000 0.631 357 A CB -1.632 17.271 19.000 -0.163 0.000 0.822 357 A HN 0.552 nan 8.150 nan 0.000 0.447 358 Y N -0.186 119.878 120.300 -0.394 0.000 2.114 358 Y HA -0.069 4.481 4.550 0.000 0.000 0.284 358 Y C -0.032 175.566 175.900 -0.503 0.000 1.143 358 Y CA 1.767 59.586 58.100 -0.470 0.000 1.135 358 Y CB -1.877 36.446 38.460 -0.229 0.000 0.980 358 Y HN 0.264 nan 8.280 nan 0.000 0.499 359 P HA -0.140 nan 4.420 nan 0.000 0.216 359 P C 1.054 178.260 177.300 -0.157 0.000 1.150 359 P CA 2.139 65.255 63.100 0.027 0.000 0.837 359 P CB -0.010 31.756 31.700 0.111 0.000 0.786 360 D N -1.500 118.691 120.400 -0.348 0.000 2.103 360 D HA -0.182 4.458 4.640 0.000 0.000 0.190 360 D C 2.016 178.150 176.300 -0.276 0.000 0.997 360 D CA 1.861 55.633 54.000 -0.379 0.000 0.833 360 D CB -0.888 39.397 40.800 -0.859 0.000 0.961 360 D HN -0.035 nan 8.370 nan 0.000 0.447 361 T N -1.981 112.343 114.554 -0.383 0.000 2.915 361 T HA -0.131 4.219 4.350 0.000 0.000 0.269 361 T C 1.556 176.101 174.700 -0.257 0.000 1.071 361 T CA 1.477 63.401 62.100 -0.293 0.000 1.132 361 T CB -0.415 68.215 68.868 -0.396 0.000 0.878 361 T HN 0.338 nan 8.240 nan 0.000 0.479 362 H N -0.100 118.767 119.070 -0.338 0.000 2.395 362 H HA 0.128 4.684 4.556 0.000 0.000 0.299 362 H C 2.534 177.556 175.328 -0.510 0.000 1.070 362 H CA 0.902 56.587 56.048 -0.606 0.000 1.356 362 H CB 0.160 29.188 29.762 -1.222 0.000 1.401 362 H HN 0.227 nan 8.280 nan 0.000 0.524 363 R N -0.568 119.832 120.500 -0.167 0.000 2.237 363 R HA -0.118 4.222 4.340 0.000 0.000 0.219 363 R C 1.741 178.060 176.300 0.032 0.000 1.080 363 R CA 1.181 57.292 56.100 0.019 0.000 0.995 363 R CB -0.047 30.306 30.300 0.088 0.000 0.875 363 R HN 0.477 nan 8.270 nan 0.000 0.462 364 H N 0.346 119.366 119.070 -0.083 0.000 2.337 364 H HA 0.104 4.660 4.556 0.000 0.000 0.311 364 H C 2.123 177.422 175.328 -0.048 0.000 1.054 364 H CA 1.211 57.226 56.048 -0.055 0.000 1.385 364 H CB 0.120 29.841 29.762 -0.068 0.000 1.437 364 H HN -0.061 nan 8.280 nan 0.000 0.553 365 R N -0.092 120.259 120.500 -0.248 0.000 2.073 365 R HA -0.063 4.277 4.340 0.000 0.000 0.234 365 R C 1.636 177.827 176.300 -0.182 0.000 1.134 365 R CA 2.133 58.079 56.100 -0.257 0.000 0.952 365 R CB -0.117 30.132 30.300 -0.084 0.000 0.850 365 R HN 0.448 nan 8.270 nan 0.000 0.433 366 L N -1.745 119.401 121.223 -0.130 0.000 2.349 366 L HA 0.389 4.729 4.340 0.000 0.000 0.200 366 L C 0.739 177.601 176.870 -0.012 0.000 1.064 366 L CA 0.266 55.064 54.840 -0.071 0.000 0.821 366 L CB 0.549 42.566 42.059 -0.070 0.000 1.027 366 L HN 0.470 nan 8.230 nan 0.000 0.476 367 G N -1.399 107.411 108.800 0.016 0.000 2.312 367 G HA2 0.020 3.980 3.960 0.000 0.000 0.347 367 G HA3 0.020 3.980 3.960 0.000 0.000 0.347 367 G C -2.671 172.311 174.900 0.138 0.000 1.564 367 G CA -0.828 44.307 45.100 0.058 0.000 0.981 367 G HN -0.261 nan 8.290 nan 0.000 0.678 368 P HA -0.137 nan 4.420 nan 0.000 0.218 368 P C 1.073 178.400 177.300 0.044 0.000 1.154 368 P CA 1.363 64.520 63.100 0.095 0.000 0.872 368 P CB 0.167 31.898 31.700 0.052 0.000 0.790 369 N N -1.421 117.258 118.700 -0.034 0.000 2.376 369 N HA 0.038 4.778 4.740 0.000 0.000 0.249 369 N C 0.985 176.331 175.510 -0.272 0.000 1.140 369 N CA -0.143 52.734 53.050 -0.289 0.000 0.870 369 N CB -0.335 37.982 38.487 -0.283 0.000 1.124 369 N HN 0.391 nan 8.380 nan 0.000 0.505 370 Y N -0.690 119.517 120.300 -0.155 0.000 2.365 370 Y HA -0.067 4.483 4.550 0.000 0.000 0.287 370 Y C 1.606 177.424 175.900 -0.136 0.000 1.162 370 Y CA 0.780 58.804 58.100 -0.126 0.000 1.260 370 Y CB -0.536 37.854 38.460 -0.116 0.000 0.976 370 Y HN 0.007 nan 8.280 nan 0.000 0.548 371 L N 0.090 120.796 121.223 -0.862 0.000 2.465 371 L HA -0.118 4.222 4.340 0.000 0.000 0.224 371 L C 1.633 178.409 176.870 -0.156 0.000 1.145 371 L CA 0.591 55.084 54.840 -0.580 0.000 0.834 371 L CB -0.575 41.110 42.059 -0.623 0.000 0.944 371 L HN 0.378 nan 8.230 nan 0.000 0.451 372 H N -0.498 118.482 119.070 -0.150 0.000 2.551 372 H HA 0.221 4.777 4.556 0.000 0.000 0.266 372 H C 0.836 176.138 175.328 -0.043 0.000 0.964 372 H CA -0.212 55.791 56.048 -0.075 0.000 1.180 372 H CB -0.063 29.667 29.762 -0.053 0.000 1.408 372 H HN 0.182 nan 8.280 nan 0.000 0.563 373 I N 2.750 123.362 120.570 0.070 0.000 2.598 373 I HA -0.038 4.132 4.170 0.000 0.000 0.284 373 I C -1.081 175.054 176.117 0.030 0.000 1.140 373 I CA -1.315 60.009 61.300 0.040 0.000 1.420 373 I CB 0.916 38.925 38.000 0.014 0.000 1.387 373 I HN -0.060 nan 8.210 nan 0.000 0.553 374 P HA -0.286 nan 4.420 nan 0.000 0.221 374 P C 1.641 178.966 177.300 0.041 0.000 1.160 374 P CA 1.730 64.829 63.100 -0.002 0.000 0.933 374 P CB -0.057 31.617 31.700 -0.044 0.000 0.793 375 V N -3.390 116.550 119.914 0.043 0.000 2.759 375 V HA -0.108 4.012 4.120 0.000 0.000 0.256 375 V C 1.503 177.694 176.094 0.161 0.000 1.080 375 V CA 2.008 64.389 62.300 0.135 0.000 1.101 375 V CB -1.303 30.584 31.823 0.108 0.000 0.698 375 V HN 0.087 nan 8.190 nan 0.000 0.477 376 N N -0.678 118.050 118.700 0.048 0.000 2.299 376 N HA 0.127 4.867 4.740 0.000 0.000 0.187 376 N C 0.609 176.143 175.510 0.039 0.000 1.099 376 N CA 0.461 53.497 53.050 -0.024 0.000 0.867 376 N CB 0.062 38.498 38.487 -0.086 0.000 0.974 376 N HN 0.527 nan 8.380 nan 0.000 0.477 377 C N 3.846 123.227 119.300 0.134 0.000 2.653 377 C HA 0.158 4.618 4.460 0.000 0.000 0.421 377 C C -1.787 173.346 174.990 0.238 0.000 1.334 377 C CA -1.068 58.038 59.018 0.147 0.000 1.885 377 C CB 0.283 28.108 27.740 0.141 0.000 2.645 377 C HN 0.252 nan 8.230 nan 0.000 0.601 378 P HA 0.129 nan 4.420 nan 0.000 0.225 378 P C -0.133 177.212 177.300 0.074 0.000 1.830 378 P CA -0.006 63.149 63.100 0.093 0.000 1.051 378 P CB -0.431 31.276 31.700 0.012 0.000 1.929 379 Y N 1.394 121.748 120.300 0.090 0.000 2.352 379 Y HA -0.014 4.536 4.550 0.000 0.000 0.292 379 Y C 1.701 177.599 175.900 -0.004 0.000 1.136 379 Y CA 0.688 58.787 58.100 -0.002 0.000 1.227 379 Y CB -0.746 37.664 38.460 -0.084 0.000 0.991 379 Y HN -0.079 nan 8.280 nan 0.000 0.545 380 R N 1.302 121.622 120.500 -0.300 0.000 2.313 380 R HA 0.370 4.710 4.340 0.000 0.000 0.199 380 R C 0.207 176.475 176.300 -0.053 0.000 0.958 380 R CA 0.612 56.628 56.100 -0.140 0.000 1.047 380 R CB -0.342 29.833 30.300 -0.208 0.000 0.955 380 R HN 0.452 nan 8.270 nan 0.000 0.481 381 A N 0.954 123.751 122.820 -0.039 0.000 2.354 381 A HA 0.620 4.940 4.320 0.000 0.000 0.321 381 A C -0.581 176.998 177.584 -0.010 0.000 1.125 381 A CA -0.753 51.270 52.037 -0.024 0.000 0.799 381 A CB 1.257 20.238 19.000 -0.031 0.000 1.293 381 A HN 0.090 nan 8.150 nan 0.000 0.452 382 R N 1.256 121.745 120.500 -0.017 0.000 2.230 382 R HA 0.475 4.815 4.340 0.000 0.000 0.337 382 R C -1.504 174.777 176.300 -0.032 0.000 1.063 382 R CA -0.080 56.007 56.100 -0.022 0.000 0.935 382 R CB 0.234 30.519 30.300 -0.024 0.000 1.121 382 R HN 0.386 nan 8.270 nan 0.000 0.486 383 V N 4.434 124.329 119.914 -0.031 0.000 2.372 383 V HA 0.537 4.657 4.120 0.000 0.000 0.261 383 V C -0.033 176.023 176.094 -0.064 0.000 1.055 383 V CA -0.050 62.227 62.300 -0.039 0.000 0.930 383 V CB 0.698 32.509 31.823 -0.020 0.000 1.031 383 V HN 0.880 nan 8.190 nan 0.000 0.479 384 A N 5.466 128.234 122.820 -0.085 0.000 2.381 384 A HA 0.910 5.230 4.320 0.000 0.000 0.299 384 A C -0.376 177.098 177.584 -0.184 0.000 1.049 384 A CA -0.613 51.341 52.037 -0.139 0.000 0.715 384 A CB 1.497 20.417 19.000 -0.134 0.000 1.222 384 A HN 0.934 nan 8.150 nan 0.000 0.428 385 N N -0.273 118.264 118.700 -0.273 0.000 3.575 385 N HA 0.332 5.072 4.740 0.000 0.000 0.343 385 N C -1.019 174.153 175.510 -0.563 0.000 1.574 385 N CA -0.527 52.342 53.050 -0.302 0.000 0.832 385 N CB 0.262 38.700 38.487 -0.081 0.000 2.151 385 N HN 0.252 nan 8.380 nan 0.000 0.552 386 Y N -0.532 119.740 120.300 -0.046 0.000 2.716 386 Y HA 0.445 4.995 4.550 0.000 0.000 0.260 386 Y C -0.223 175.694 175.900 0.028 0.000 1.141 386 Y CA -0.455 57.646 58.100 0.001 0.000 1.168 386 Y CB 0.366 38.841 38.460 0.026 0.000 1.189 386 Y HN 0.235 nan 8.280 nan 0.000 0.549 387 Q N 1.317 121.160 119.800 0.071 0.000 2.235 387 Q HA 0.604 4.944 4.340 0.000 0.000 0.250 387 Q C -0.242 175.790 176.000 0.053 0.000 0.909 387 Q CA -0.646 55.199 55.803 0.069 0.000 0.910 387 Q CB 1.419 30.184 28.738 0.045 0.000 1.223 387 Q HN 0.132 nan 8.270 nan 0.000 0.432 388 R N 1.677 122.215 120.500 0.064 0.000 2.710 388 R HA 0.346 4.686 4.340 0.000 0.000 0.270 388 R C -0.816 175.520 176.300 0.060 0.000 1.021 388 R CA -0.637 55.498 56.100 0.059 0.000 0.889 388 R CB 1.192 31.528 30.300 0.060 0.000 1.243 388 R HN 0.734 nan 8.270 nan 0.000 0.464 389 D N -0.070 120.366 120.400 0.059 0.000 3.455 389 D HA -0.162 4.478 4.640 0.000 0.000 0.216 389 D C 0.361 176.697 176.300 0.060 0.000 1.510 389 D CA 2.044 56.077 54.000 0.056 0.000 1.128 389 D CB -1.030 39.798 40.800 0.047 0.000 0.680 389 D HN 0.931 nan 8.370 nan 0.000 0.828 390 G N -0.881 107.948 108.800 0.049 0.000 2.692 390 G HA2 0.171 4.131 3.960 0.000 0.000 0.686 390 G HA3 0.171 4.131 3.960 0.000 0.000 0.686 390 G C -2.785 172.143 174.900 0.046 0.000 1.243 390 G CA -0.318 44.808 45.100 0.043 0.000 0.782 390 G HN 0.556 nan 8.290 nan 0.000 0.625 391 P HA 0.273 nan 4.420 nan 0.000 0.267 391 P C 0.778 178.109 177.300 0.051 0.000 1.200 391 P CA 0.316 63.441 63.100 0.041 0.000 0.772 391 P CB 0.436 32.157 31.700 0.035 0.000 0.855 392 M N -1.377 118.255 119.600 0.053 0.000 2.253 392 M HA -0.161 4.319 4.480 0.000 0.000 0.195 392 M C -0.012 176.349 176.300 0.102 0.000 0.512 392 M CA 0.167 55.506 55.300 0.066 0.000 0.442 392 M CB -2.743 29.896 32.600 0.065 0.000 1.189 392 M HN 0.470 nan 8.290 nan 0.000 0.923 393 C N 1.162 120.519 119.300 0.095 0.000 2.540 393 C HA 0.297 4.757 4.460 0.000 0.000 0.377 393 C C 1.760 176.789 174.990 0.064 0.000 1.274 393 C CA -0.275 58.820 59.018 0.129 0.000 1.718 393 C CB -0.114 27.677 27.740 0.085 0.000 2.391 393 C HN 0.670 nan 8.230 nan 0.000 0.565 394 M N 3.178 122.804 119.600 0.043 0.000 2.357 394 M HA 0.141 4.622 4.480 0.000 0.000 0.266 394 M C 1.461 177.689 176.300 -0.121 0.000 1.095 394 M CA 1.311 56.586 55.300 -0.043 0.000 1.156 394 M CB -0.417 32.168 32.600 -0.025 0.000 1.365 394 M HN 0.740 nan 8.290 nan 0.000 0.447 395 Q N 0.625 120.275 119.800 -0.249 0.000 2.492 395 Q HA -0.018 4.322 4.340 0.000 0.000 0.184 395 Q C 1.101 177.029 176.000 -0.120 0.000 1.126 395 Q CA 0.807 56.488 55.803 -0.204 0.000 1.196 395 Q CB 0.032 28.602 28.738 -0.280 0.000 1.240 395 Q HN 0.366 nan 8.270 nan 0.000 0.651 396 D N -0.522 119.819 120.400 -0.099 0.000 2.378 396 D HA -0.136 4.504 4.640 0.000 0.000 0.227 396 D C -0.235 176.033 176.300 -0.054 0.000 1.012 396 D CA 0.569 54.530 54.000 -0.064 0.000 0.905 396 D CB -0.273 40.493 40.800 -0.057 0.000 0.895 396 D HN 0.572 nan 8.370 nan 0.000 0.532 397 N N 1.049 119.709 118.700 -0.066 0.000 2.741 397 N HA -0.275 4.465 4.740 0.000 0.000 0.250 397 N C -0.752 174.736 175.510 -0.037 0.000 1.115 397 N CA 1.113 54.142 53.050 -0.034 0.000 0.724 397 N CB -1.655 36.828 38.487 -0.008 0.000 1.090 397 N HN 0.452 nan 8.380 nan 0.000 0.558 398 Q N -2.872 116.894 119.800 -0.058 0.000 2.494 398 Q HA -0.206 4.134 4.340 0.000 0.000 0.272 398 Q C 1.113 177.083 176.000 -0.050 0.000 1.145 398 Q CA 1.101 56.866 55.803 -0.064 0.000 0.943 398 Q CB -1.877 26.813 28.738 -0.080 0.000 1.338 398 Q HN 0.983 nan 8.270 nan 0.000 0.492 399 G N -0.376 108.400 108.800 -0.040 0.000 2.632 399 G HA2 -0.356 3.604 3.960 0.000 0.000 0.322 399 G HA3 -0.356 3.604 3.960 0.000 0.000 0.322 399 G C 0.587 175.474 174.900 -0.022 0.000 1.326 399 G CA 0.371 45.453 45.100 -0.030 0.000 0.986 399 G HN 0.919 nan 8.290 nan 0.000 0.541 400 G N 0.306 109.094 108.800 -0.021 0.000 3.371 400 G HA2 0.635 4.595 3.960 0.000 0.000 0.248 400 G HA3 0.635 4.595 3.960 0.000 0.000 0.248 400 G C 0.734 175.624 174.900 -0.016 0.000 1.161 400 G CA 1.142 46.232 45.100 -0.015 0.000 0.796 400 G HN 1.790 nan 8.290 nan 0.000 0.539 401 A N 1.869 124.674 122.820 -0.025 0.000 2.565 401 A HA 0.433 4.753 4.320 0.000 0.000 0.237 401 A C -1.454 176.130 177.584 0.000 0.000 1.053 401 A CA -0.672 51.348 52.037 -0.029 0.000 0.755 401 A CB 0.010 18.967 19.000 -0.072 0.000 0.980 401 A HN 0.254 nan 8.150 nan 0.000 0.506 402 P HA -0.051 nan 4.420 nan 0.000 0.262 402 P C -0.024 177.380 177.300 0.173 0.000 1.182 402 P CA 0.300 63.462 63.100 0.103 0.000 0.761 402 P CB 0.203 31.940 31.700 0.062 0.000 0.795 403 N N 1.978 120.868 118.700 0.317 0.000 2.230 403 N HA -0.013 4.727 4.740 0.000 0.000 0.202 403 N C -0.271 175.589 175.510 0.583 0.000 1.119 403 N CA -0.608 52.680 53.050 0.396 0.000 0.851 403 N CB -0.122 38.519 38.487 0.255 0.000 0.990 403 N HN 0.379 nan 8.380 nan 0.000 0.497 404 Y N -1.624 118.882 120.300 0.344 0.000 2.485 404 Y HA 0.651 5.201 4.550 0.000 0.000 0.345 404 Y C -1.465 174.348 175.900 -0.146 0.000 0.998 404 Y CA -2.078 56.087 58.100 0.109 0.000 1.059 404 Y CB 0.595 39.102 38.460 0.078 0.000 1.234 404 Y HN -0.065 nan 8.280 nan 0.000 0.461 405 Y N 4.533 124.503 120.300 -0.550 0.000 2.391 405 Y HA 0.698 5.248 4.550 0.000 0.000 0.341 405 Y C -2.593 173.154 175.900 -0.254 0.000 0.965 405 Y CA -2.998 54.669 58.100 -0.722 0.000 1.067 405 Y CB 1.668 39.424 38.460 -1.173 0.000 1.199 405 Y HN 0.770 nan 8.280 nan 0.000 0.450 406 P HA 0.390 nan 4.420 nan 0.000 0.278 406 P C -1.794 175.341 177.300 -0.274 0.000 1.258 406 P CA -0.465 62.219 63.100 -0.692 0.000 0.811 406 P CB 1.762 33.090 31.700 -0.619 0.000 1.063 407 N N -2.299 116.278 118.700 -0.206 0.000 2.494 407 N HA 0.273 5.013 4.740 0.000 0.000 0.270 407 N C -0.793 174.671 175.510 -0.077 0.000 1.285 407 N CA -0.897 52.071 53.050 -0.137 0.000 0.812 407 N CB 0.849 39.090 38.487 -0.410 0.000 1.557 407 N HN 0.064 nan 8.380 nan 0.000 0.487 408 S N 0.014 115.621 115.700 -0.155 0.000 2.552 408 S HA 0.302 4.772 4.470 0.000 0.000 0.246 408 S C -0.813 173.359 174.600 -0.714 0.000 1.019 408 S CA -0.384 57.570 58.200 -0.410 0.000 1.045 408 S CB -0.945 61.953 63.200 -0.502 0.000 0.784 408 S HN 0.517 nan 8.310 nan 0.000 0.453 409 F N 0.739 120.701 119.950 0.019 0.000 2.841 409 F HA 0.375 4.902 4.527 -0.000 0.000 0.358 409 F C 1.334 177.150 175.800 0.026 0.000 1.261 409 F CA -0.829 57.188 58.000 0.029 0.000 1.233 409 F CB 0.273 39.298 39.000 0.043 0.000 1.008 409 F HN 0.249 nan 8.300 nan 0.000 0.507 410 G N 1.008 109.874 108.800 0.111 0.000 2.258 410 G HA2 -0.175 3.785 3.960 0.000 0.000 0.274 410 G HA3 -0.175 3.785 3.960 0.000 0.000 0.274 410 G C 0.585 175.548 174.900 0.106 0.000 1.021 410 G CA 0.208 45.364 45.100 0.094 0.000 0.798 410 G HN 0.750 nan 8.290 nan 0.000 0.507 411 A N -0.042 122.868 122.820 0.149 0.000 2.310 411 A HA 0.719 5.039 4.320 0.000 0.000 0.260 411 A C -1.134 176.522 177.584 0.120 0.000 1.112 411 A CA -0.749 51.360 52.037 0.120 0.000 0.804 411 A CB 0.067 19.193 19.000 0.210 0.000 1.081 411 A HN 0.251 nan 8.150 nan 0.000 0.499 412 P HA 0.076 nan 4.420 nan 0.000 0.261 412 P C -0.407 176.924 177.300 0.051 0.000 1.173 412 P CA 0.588 63.669 63.100 -0.031 0.000 0.760 412 P CB 0.353 31.943 31.700 -0.184 0.000 0.783 413 E N 1.933 122.162 120.200 0.050 0.000 2.221 413 E HA 0.146 4.496 4.350 0.000 0.000 0.268 413 E C 0.091 176.709 176.600 0.032 0.000 0.933 413 E CA -0.685 55.783 56.400 0.113 0.000 0.809 413 E CB 1.382 31.177 29.700 0.157 0.000 1.190 413 E HN 0.481 nan 8.360 nan 0.000 0.406 414 Q N 0.783 120.638 119.800 0.090 0.000 2.368 414 Q HA 0.129 4.469 4.340 0.000 0.000 0.237 414 Q C -0.495 175.541 176.000 0.059 0.000 0.987 414 Q CA -0.395 55.441 55.803 0.056 0.000 0.896 414 Q CB 0.673 29.483 28.738 0.120 0.000 1.241 414 Q HN 0.437 nan 8.270 nan 0.000 0.485 415 Q N 0.897 120.718 119.800 0.035 0.000 2.320 415 Q HA 0.348 4.688 4.340 0.000 0.000 0.268 415 Q C -2.449 173.568 176.000 0.028 0.000 1.023 415 Q CA -1.975 53.846 55.803 0.030 0.000 0.744 415 Q CB 1.806 30.554 28.738 0.016 0.000 1.246 415 Q HN 0.353 nan 8.270 nan 0.000 0.462 416 P HA -0.297 nan 4.420 nan 0.000 0.219 416 P C 0.903 178.216 177.300 0.021 0.000 1.158 416 P CA 2.172 65.288 63.100 0.026 0.000 0.895 416 P CB 0.194 31.908 31.700 0.023 0.000 0.792 417 S N -0.234 115.476 115.700 0.017 0.000 2.400 417 S HA -0.227 4.243 4.470 0.000 0.000 0.234 417 S C 1.801 176.409 174.600 0.014 0.000 1.049 417 S CA 1.492 59.700 58.200 0.013 0.000 1.039 417 S CB -1.152 62.053 63.200 0.008 0.000 0.856 417 S HN 0.288 nan 8.310 nan 0.000 0.465 418 A N 0.443 123.271 122.820 0.014 0.000 2.411 418 A HA 0.498 4.818 4.320 0.000 0.000 0.251 418 A C 0.330 177.929 177.584 0.024 0.000 1.317 418 A CA -0.414 51.631 52.037 0.013 0.000 0.904 418 A CB -0.301 18.702 19.000 0.005 0.000 0.993 418 A HN 0.306 nan 8.150 nan 0.000 0.504 419 L N 0.600 121.841 121.223 0.029 0.000 2.439 419 L HA 0.307 4.647 4.340 0.000 0.000 0.269 419 L C 0.118 177.017 176.870 0.049 0.000 1.179 419 L CA 0.085 54.947 54.840 0.036 0.000 0.828 419 L CB 0.553 42.630 42.059 0.030 0.000 1.106 419 L HN 0.355 nan 8.230 nan 0.000 0.467 420 E N 2.332 122.567 120.200 0.058 0.000 2.383 420 E HA 0.093 4.443 4.350 0.000 0.000 0.264 420 E C -0.312 176.352 176.600 0.106 0.000 1.050 420 E CA -0.071 56.382 56.400 0.088 0.000 0.896 420 E CB 0.230 29.985 29.700 0.090 0.000 0.982 420 E HN 0.395 nan 8.360 nan 0.000 0.424 421 H N 1.982 121.078 119.070 0.043 0.000 2.899 421 H HA 0.075 4.631 4.556 0.000 0.000 0.303 421 H C -0.674 174.690 175.328 0.059 0.000 1.042 421 H CA -0.233 55.836 56.048 0.036 0.000 1.479 421 H CB 0.427 30.208 29.762 0.032 0.000 1.493 421 H HN 0.482 nan 8.280 nan 0.000 0.534 422 S N 5.770 121.258 115.700 -0.353 0.000 2.554 422 S HA 0.572 5.042 4.470 0.000 0.000 0.278 422 S C 0.010 174.415 174.600 -0.326 0.000 1.242 422 S CA -0.881 57.191 58.200 -0.213 0.000 1.051 422 S CB 1.384 64.520 63.200 -0.106 0.000 0.986 422 S HN 0.588 nan 8.310 nan 0.000 0.502 423 I N 1.265 121.781 120.570 -0.090 0.000 2.785 423 I HA 0.405 4.575 4.170 0.000 0.000 0.302 423 I C -0.436 175.591 176.117 -0.150 0.000 1.069 423 I CA -0.767 60.449 61.300 -0.140 0.000 1.045 423 I CB 2.462 40.343 38.000 -0.197 0.000 1.236 423 I HN 0.701 nan 8.210 nan 0.000 0.429 424 Q N 3.679 123.364 119.800 -0.192 0.000 2.325 424 Q HA 0.429 4.769 4.340 0.000 0.000 0.262 424 Q C -1.952 173.959 176.000 -0.148 0.000 0.968 424 Q CA -0.451 55.305 55.803 -0.079 0.000 0.877 424 Q CB 1.073 29.797 28.738 -0.024 0.000 1.253 424 Q HN 0.419 nan 8.270 nan 0.000 0.448 425 Y N 0.807 121.142 120.300 0.059 0.000 2.457 425 Y HA 0.500 5.050 4.550 0.000 0.000 0.333 425 Y C 0.255 176.180 175.900 0.041 0.000 1.119 425 Y CA -0.706 57.426 58.100 0.053 0.000 1.143 425 Y CB 2.079 40.564 38.460 0.041 0.000 1.230 425 Y HN 0.650 nan 8.280 nan 0.000 0.469 426 S N 0.492 116.307 115.700 0.192 0.000 2.568 426 S HA 0.964 5.434 4.470 0.000 0.000 0.302 426 S C -0.156 174.503 174.600 0.098 0.000 1.082 426 S CA -0.188 58.083 58.200 0.119 0.000 1.009 426 S CB 1.755 65.003 63.200 0.080 0.000 1.069 426 S HN 1.533 nan 8.310 nan 0.000 0.500 427 G N 1.168 110.030 108.800 0.103 0.000 2.381 427 G HA2 0.134 4.094 3.960 0.000 0.000 0.672 427 G HA3 0.134 4.094 3.960 0.000 0.000 0.672 427 G C -1.449 173.562 174.900 0.184 0.000 1.324 427 G CA -1.045 44.135 45.100 0.134 0.000 0.975 427 G HN 0.822 nan 8.290 nan 0.000 0.593 428 E N -1.256 119.112 120.200 0.280 0.000 2.318 428 E HA 0.458 4.808 4.350 0.000 0.000 0.265 428 E C -0.080 176.673 176.600 0.254 0.000 1.069 428 E CA -0.753 55.773 56.400 0.209 0.000 0.893 428 E CB 2.106 31.890 29.700 0.140 0.000 1.076 428 E HN 0.308 nan 8.360 nan 0.000 0.414 429 V N 3.587 123.580 119.914 0.132 0.000 2.313 429 V HA 0.173 4.293 4.120 0.000 0.000 0.252 429 V C 0.123 176.235 176.094 0.030 0.000 1.112 429 V CA 0.288 62.653 62.300 0.109 0.000 0.984 429 V CB -1.165 30.691 31.823 0.054 0.000 1.157 429 V HN 0.604 nan 8.190 nan 0.000 0.493 430 R N 3.442 123.933 120.500 -0.014 0.000 2.909 430 R HA 0.680 5.020 4.340 0.000 0.000 0.262 430 R C -0.890 175.230 176.300 -0.301 0.000 1.095 430 R CA -1.291 54.672 56.100 -0.229 0.000 0.965 430 R CB 1.619 31.679 30.300 -0.400 0.000 1.300 430 R HN 0.227 nan 8.270 nan 0.000 0.442 431 R N 0.669 120.973 120.500 -0.327 0.000 2.196 431 R HA 0.311 4.651 4.340 0.000 0.000 0.340 431 R C -1.113 175.001 176.300 -0.310 0.000 1.043 431 R CA -0.229 55.757 56.100 -0.189 0.000 0.883 431 R CB 0.443 30.686 30.300 -0.094 0.000 1.078 431 R HN 0.285 nan 8.270 nan 0.000 0.462 432 F N 1.705 121.666 119.950 0.018 0.000 2.404 432 F HA 0.211 4.738 4.527 0.000 0.000 0.354 432 F C 1.034 176.850 175.800 0.027 0.000 1.122 432 F CA -0.673 57.341 58.000 0.024 0.000 1.080 432 F CB 1.008 40.026 39.000 0.029 0.000 1.131 432 F HN 0.438 nan 8.300 nan 0.000 0.471 433 N N 1.487 120.282 118.700 0.158 0.000 2.497 433 N HA 0.061 4.801 4.740 0.000 0.000 0.268 433 N C 0.413 175.993 175.510 0.116 0.000 1.171 433 N CA 0.133 53.246 53.050 0.107 0.000 0.948 433 N CB 0.773 39.299 38.487 0.064 0.000 1.069 433 N HN 0.814 nan 8.380 nan 0.000 0.460 434 T N 0.114 114.725 114.554 0.094 0.000 3.182 434 T HA 0.261 4.611 4.350 0.000 0.000 0.277 434 T C 1.295 176.025 174.700 0.050 0.000 1.013 434 T CA -0.183 61.965 62.100 0.079 0.000 0.900 434 T CB 0.423 69.342 68.868 0.085 0.000 1.098 434 T HN 0.440 nan 8.240 nan 0.000 0.543 435 A N 2.698 125.542 122.820 0.040 0.000 2.019 435 A HA -0.012 4.308 4.320 0.000 0.000 0.219 435 A C 1.943 179.528 177.584 0.002 0.000 1.164 435 A CA 0.951 52.996 52.037 0.014 0.000 0.644 435 A CB -0.393 18.612 19.000 0.008 0.000 0.805 435 A HN 0.548 nan 8.150 nan 0.000 0.449 436 N N 0.686 119.395 118.700 0.015 0.000 2.251 436 N HA 0.081 4.821 4.740 0.000 0.000 0.217 436 N C -0.875 174.645 175.510 0.016 0.000 1.124 436 N CA -0.056 53.000 53.050 0.009 0.000 0.843 436 N CB 0.116 38.612 38.487 0.015 0.000 1.024 436 N HN 0.375 nan 8.380 nan 0.000 0.501 437 D N 0.943 121.354 120.400 0.020 0.000 2.363 437 D HA -0.022 4.618 4.640 0.000 0.000 0.240 437 D C 0.321 176.618 176.300 -0.006 0.000 1.236 437 D CA 0.102 54.119 54.000 0.028 0.000 0.927 437 D CB 0.711 41.532 40.800 0.036 0.000 1.150 437 D HN 0.019 nan 8.370 nan 0.000 0.458 438 D N 0.440 120.838 120.400 -0.004 0.000 2.520 438 D HA -0.100 4.540 4.640 0.000 0.000 0.243 438 D C 0.133 176.345 176.300 -0.147 0.000 1.160 438 D CA 0.331 54.290 54.000 -0.069 0.000 0.877 438 D CB 0.436 41.177 40.800 -0.098 0.000 1.150 438 D HN 0.189 nan 8.370 nan 0.000 0.494 439 N N 2.574 121.208 118.700 -0.109 0.000 2.197 439 N HA -0.015 4.725 4.740 0.000 0.000 0.201 439 N C 1.110 176.544 175.510 -0.127 0.000 1.148 439 N CA 0.269 53.248 53.050 -0.119 0.000 0.883 439 N CB 1.080 39.509 38.487 -0.097 0.000 1.012 439 N HN 0.449 nan 8.380 nan 0.000 0.507 440 V N -4.180 115.666 119.914 -0.114 0.000 3.426 440 V HA 0.224 4.344 4.120 0.000 0.000 0.271 440 V C 1.719 177.768 176.094 -0.074 0.000 1.530 440 V CA 0.244 62.494 62.300 -0.084 0.000 1.021 440 V CB 0.089 31.888 31.823 -0.040 0.000 0.824 440 V HN -0.139 nan 8.190 nan 0.000 0.432 441 T N 1.081 115.587 114.554 -0.081 0.000 2.555 441 T HA -0.268 4.082 4.350 0.000 0.000 0.264 441 T C 1.862 176.536 174.700 -0.043 0.000 1.083 441 T CA 2.767 64.861 62.100 -0.009 0.000 1.179 441 T CB -0.472 68.472 68.868 0.126 0.000 0.863 441 T HN 0.592 nan 8.240 nan 0.000 0.412 442 Q N 0.308 119.998 119.800 -0.182 0.000 2.181 442 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 442 Q C 2.557 178.382 176.000 -0.292 0.000 0.980 442 Q CA 1.112 56.784 55.803 -0.218 0.000 0.862 442 Q CB -0.481 28.044 28.738 -0.356 0.000 0.905 442 Q HN 0.400 nan 8.270 nan 0.000 0.429 443 V N 0.543 120.256 119.914 -0.336 0.000 2.407 443 V HA -0.268 3.852 4.120 0.000 0.000 0.248 443 V C 2.250 178.455 176.094 0.185 0.000 1.055 443 V CA 1.887 64.129 62.300 -0.097 0.000 1.049 443 V CB -0.614 31.203 31.823 -0.010 0.000 0.662 443 V HN 0.300 nan 8.190 nan 0.000 0.455 444 R N 0.385 120.968 120.500 0.137 0.000 2.062 444 R HA -0.133 4.207 4.340 0.000 0.000 0.231 444 R C 2.408 178.841 176.300 0.223 0.000 1.136 444 R CA 1.623 57.853 56.100 0.216 0.000 0.948 444 R CB -0.559 29.836 30.300 0.159 0.000 0.845 444 R HN 0.466 nan 8.270 nan 0.000 0.430 445 A N 0.225 123.141 122.820 0.160 0.000 1.986 445 A HA -0.221 4.099 4.320 0.000 0.000 0.220 445 A C 1.960 179.646 177.584 0.170 0.000 1.171 445 A CA 1.490 53.614 52.037 0.146 0.000 0.640 445 A CB -0.735 18.345 19.000 0.133 0.000 0.811 445 A HN 0.575 nan 8.150 nan 0.000 0.451 446 F N -1.461 118.539 119.950 0.084 0.000 2.234 446 F HA -0.042 4.485 4.527 0.000 0.000 0.296 446 F C 2.032 177.884 175.800 0.087 0.000 1.089 446 F CA 1.410 59.474 58.000 0.105 0.000 1.343 446 F CB -0.418 38.687 39.000 0.174 0.000 1.040 446 F HN 0.335 nan 8.300 nan 0.000 0.498 447 Y N -0.314 119.968 120.300 -0.030 0.000 2.133 447 Y HA -0.150 4.400 4.550 0.000 0.000 0.287 447 Y C 2.368 178.109 175.900 -0.264 0.000 1.134 447 Y CA 2.188 60.150 58.100 -0.229 0.000 1.133 447 Y CB -0.525 37.851 38.460 -0.140 0.000 0.987 447 Y HN -0.044 nan 8.280 nan 0.000 0.502 448 V N 0.071 119.953 119.914 -0.053 0.000 3.174 448 V HA -0.067 4.053 4.120 0.000 0.000 0.254 448 V C 1.024 177.035 176.094 -0.139 0.000 1.120 448 V CA 1.883 64.100 62.300 -0.139 0.000 1.114 448 V CB -0.373 31.495 31.823 0.076 0.000 0.756 448 V HN 0.542 nan 8.190 nan 0.000 0.467 449 N N -0.611 118.031 118.700 -0.097 0.000 2.517 449 N HA 0.016 4.756 4.740 0.000 0.000 0.202 449 N C 1.644 177.074 175.510 -0.133 0.000 1.042 449 N CA 1.075 54.078 53.050 -0.078 0.000 0.952 449 N CB 0.027 38.512 38.487 -0.005 0.000 1.211 449 N HN 0.250 nan 8.380 nan 0.000 0.458 450 V N 2.595 122.419 119.914 -0.150 0.000 2.324 450 V HA -0.139 3.981 4.120 0.000 0.000 0.250 450 V C 1.243 177.151 176.094 -0.309 0.000 1.060 450 V CA 1.310 63.500 62.300 -0.183 0.000 1.042 450 V CB -0.526 31.225 31.823 -0.121 0.000 0.650 450 V HN 0.200 nan 8.190 nan 0.000 0.450 451 L N 0.317 121.240 121.223 -0.499 0.000 2.431 451 L HA 0.370 4.710 4.340 0.000 0.000 0.260 451 L C 0.203 176.869 176.870 -0.340 0.000 1.098 451 L CA -0.410 54.152 54.840 -0.464 0.000 0.800 451 L CB 0.892 42.569 42.059 -0.637 0.000 1.210 451 L HN 0.430 nan 8.230 nan 0.000 0.465 452 N N -1.697 116.836 118.700 -0.277 0.000 2.906 452 N HA 0.176 4.916 4.740 0.000 0.000 0.327 452 N C 0.310 175.676 175.510 -0.239 0.000 1.344 452 N CA -0.703 52.216 53.050 -0.218 0.000 0.823 452 N CB 0.490 38.889 38.487 -0.145 0.000 1.351 452 N HN 0.336 nan 8.380 nan 0.000 0.604 453 E N 0.129 120.220 120.200 -0.182 0.000 2.077 453 E HA -0.166 4.184 4.350 0.000 0.000 0.193 453 E C 1.143 177.665 176.600 -0.131 0.000 0.989 453 E CA 1.355 57.656 56.400 -0.165 0.000 0.800 453 E CB -0.243 29.387 29.700 -0.117 0.000 0.746 453 E HN 0.678 nan 8.360 nan 0.000 0.452 454 E N 0.757 120.895 120.200 -0.103 0.000 2.023 454 E HA -0.227 4.123 4.350 0.000 0.000 0.196 454 E C 2.261 178.810 176.600 -0.084 0.000 1.003 454 E CA 1.287 57.643 56.400 -0.073 0.000 0.809 454 E CB -0.239 29.424 29.700 -0.061 0.000 0.755 454 E HN 0.307 nan 8.360 nan 0.000 0.449 455 Q N 0.411 120.141 119.800 -0.116 0.000 2.112 455 Q HA -0.228 4.112 4.340 0.000 0.000 0.206 455 Q C 2.319 178.225 176.000 -0.156 0.000 0.987 455 Q CA 1.463 57.190 55.803 -0.126 0.000 0.858 455 Q CB -0.282 28.357 28.738 -0.165 0.000 0.905 455 Q HN 0.172 nan 8.270 nan 0.000 0.420 456 R N 1.304 121.659 120.500 -0.241 0.000 2.081 456 R HA -0.160 4.180 4.340 0.000 0.000 0.235 456 R C 2.269 178.493 176.300 -0.127 0.000 1.131 456 R CA 1.607 57.517 56.100 -0.317 0.000 0.960 456 R CB -0.053 29.947 30.300 -0.501 0.000 0.856 456 R HN 0.069 nan 8.270 nan 0.000 0.436 457 K N 0.231 120.599 120.400 -0.054 0.000 2.026 457 K HA -0.193 4.127 4.320 0.000 0.000 0.208 457 K C 2.242 178.839 176.600 -0.005 0.000 1.048 457 K CA 1.555 57.873 56.287 0.053 0.000 0.929 457 K CB -0.046 32.501 32.500 0.078 0.000 0.713 457 K HN 0.086 nan 8.250 nan 0.000 0.439 458 R N 0.577 121.070 120.500 -0.011 0.000 2.083 458 R HA -0.148 4.192 4.340 0.000 0.000 0.237 458 R C 2.373 178.686 176.300 0.023 0.000 1.137 458 R CA 1.479 57.584 56.100 0.007 0.000 0.951 458 R CB -0.576 29.729 30.300 0.007 0.000 0.851 458 R HN 0.213 nan 8.270 nan 0.000 0.434 459 L N 0.552 121.784 121.223 0.016 0.000 1.997 459 L HA -0.309 4.031 4.340 0.000 0.000 0.216 459 L C 1.931 178.820 176.870 0.033 0.000 1.074 459 L CA 1.861 56.745 54.840 0.074 0.000 0.763 459 L CB -0.934 41.156 42.059 0.052 0.000 0.890 459 L HN 0.283 nan 8.230 nan 0.000 0.434 460 C N -0.175 119.086 119.300 -0.065 0.000 2.429 460 C HA -0.131 4.329 4.460 0.000 0.000 0.277 460 C C 2.545 177.424 174.990 -0.185 0.000 1.262 460 C CA 1.026 59.926 59.018 -0.197 0.000 1.733 460 C CB -1.071 26.387 27.740 -0.469 0.000 2.010 460 C HN 0.627 nan 8.230 nan 0.000 0.483 461 E N 1.017 121.154 120.200 -0.105 0.000 2.072 461 E HA -0.150 4.200 4.350 0.000 0.000 0.191 461 E C 1.791 178.434 176.600 0.072 0.000 0.985 461 E CA 0.954 57.350 56.400 -0.006 0.000 0.801 461 E CB -0.237 29.480 29.700 0.028 0.000 0.750 461 E HN 0.625 nan 8.360 nan 0.000 0.452 462 N N 0.985 119.754 118.700 0.116 0.000 2.142 462 N HA -0.111 4.629 4.740 0.000 0.000 0.186 462 N C 1.923 177.584 175.510 0.251 0.000 1.023 462 N CA 0.927 54.133 53.050 0.260 0.000 0.852 462 N CB -0.147 38.576 38.487 0.394 0.000 0.998 462 N HN 0.200 nan 8.380 nan 0.000 0.424 463 I N 1.065 121.608 120.570 -0.047 0.000 2.163 463 I HA -0.192 3.978 4.170 0.000 0.000 0.240 463 I C 2.359 178.306 176.117 -0.283 0.000 1.081 463 I CA 0.910 61.950 61.300 -0.434 0.000 1.353 463 I CB -0.413 37.246 38.000 -0.569 0.000 1.054 463 I HN 0.043 nan 8.210 nan 0.000 0.407 464 A N 1.117 123.811 122.820 -0.210 0.000 1.892 464 A HA -0.197 4.123 4.320 0.000 0.000 0.218 464 A C 2.396 179.854 177.584 -0.210 0.000 1.188 464 A CA 2.124 54.065 52.037 -0.161 0.000 0.631 464 A CB -1.547 17.459 19.000 0.010 0.000 0.822 464 A HN 0.492 nan 8.150 nan 0.000 0.447 465 G N -2.237 106.520 108.800 -0.072 0.000 2.498 465 G HA2 -0.192 3.768 3.960 0.000 0.000 0.219 465 G HA3 -0.192 3.768 3.960 0.000 0.000 0.219 465 G C 1.429 176.253 174.900 -0.128 0.000 1.119 465 G CA 1.504 46.486 45.100 -0.196 0.000 0.766 465 G HN 0.760 nan 8.290 nan 0.000 0.552 466 H N -0.840 118.185 119.070 -0.074 0.000 2.506 466 H HA 0.232 4.788 4.556 0.000 0.000 0.289 466 H C 2.077 177.381 175.328 -0.039 0.000 1.009 466 H CA 0.278 56.383 56.048 0.095 0.000 1.303 466 H CB -0.044 30.003 29.762 0.475 0.000 1.453 466 H HN 0.136 nan 8.280 nan 0.000 0.526 467 L N 1.493 122.437 121.223 -0.466 0.000 2.141 467 L HA -0.030 4.310 4.340 0.000 0.000 0.209 467 L C 1.908 178.424 176.870 -0.589 0.000 1.094 467 L CA 1.805 56.053 54.840 -0.986 0.000 0.763 467 L CB -0.523 40.796 42.059 -1.234 0.000 0.908 467 L HN 0.316 nan 8.230 nan 0.000 0.437 468 K N -1.405 118.712 120.400 -0.473 0.000 2.360 468 K HA -0.144 4.176 4.320 0.000 0.000 0.201 468 K C 1.276 177.708 176.600 -0.280 0.000 1.046 468 K CA 1.758 57.816 56.287 -0.382 0.000 0.940 468 K CB -0.799 31.338 32.500 -0.605 0.000 0.748 468 K HN 0.319 nan 8.250 nan 0.000 0.465 469 D N 0.599 120.833 120.400 -0.276 0.000 2.349 469 D HA 0.114 4.754 4.640 0.000 0.000 0.215 469 D C 0.327 176.542 176.300 -0.142 0.000 1.016 469 D CA 0.576 54.473 54.000 -0.173 0.000 0.870 469 D CB 0.170 40.887 40.800 -0.139 0.000 0.917 469 D HN 0.420 nan 8.370 nan 0.000 0.524 470 A N 0.511 123.215 122.820 -0.192 0.000 2.287 470 A HA 0.260 4.580 4.320 0.000 0.000 0.273 470 A C 0.491 177.990 177.584 -0.141 0.000 1.091 470 A CA -0.402 51.547 52.037 -0.146 0.000 0.817 470 A CB 0.590 19.486 19.000 -0.173 0.000 1.069 470 A HN -0.020 nan 8.150 nan 0.000 0.492 471 Q N -0.124 119.594 119.800 -0.136 0.000 2.392 471 Q HA 0.163 4.503 4.340 0.000 0.000 0.262 471 Q C 0.861 176.771 176.000 -0.151 0.000 1.003 471 Q CA -0.074 55.681 55.803 -0.080 0.000 0.888 471 Q CB 0.661 29.424 28.738 0.041 0.000 1.260 471 Q HN 0.679 nan 8.270 nan 0.000 0.435 472 I N 1.340 121.899 120.570 -0.018 0.000 2.208 472 I HA -0.341 3.829 4.170 0.000 0.000 0.245 472 I C 2.012 178.123 176.117 -0.010 0.000 1.097 472 I CA 1.463 62.754 61.300 -0.014 0.000 1.363 472 I CB -0.434 37.592 38.000 0.043 0.000 1.051 472 I HN 0.725 nan 8.210 nan 0.000 0.413 473 F N 0.950 120.897 119.950 -0.006 0.000 2.250 473 F HA -0.136 4.391 4.527 0.000 0.000 0.301 473 F C 2.098 177.901 175.800 0.006 0.000 1.077 473 F CA 1.237 59.237 58.000 -0.000 0.000 1.348 473 F CB -0.869 38.133 39.000 0.004 0.000 1.040 473 F HN -0.065 nan 8.300 nan 0.000 0.509 474 I N 0.448 120.468 120.570 -0.917 0.000 2.333 474 I HA -0.193 3.977 4.170 0.000 0.000 0.246 474 I C 2.567 178.523 176.117 -0.268 0.000 1.106 474 I CA 1.042 61.955 61.300 -0.644 0.000 1.411 474 I CB -0.693 36.919 38.000 -0.647 0.000 1.082 474 I HN 0.216 nan 8.210 nan 0.000 0.420 475 Q N 0.995 120.648 119.800 -0.245 0.000 2.112 475 Q HA -0.252 4.088 4.340 0.000 0.000 0.206 475 Q C 2.189 178.124 176.000 -0.108 0.000 0.987 475 Q CA 1.664 57.354 55.803 -0.188 0.000 0.858 475 Q CB -0.066 28.574 28.738 -0.164 0.000 0.905 475 Q HN 0.467 nan 8.270 nan 0.000 0.420 476 K N 0.601 120.960 120.400 -0.068 0.000 2.026 476 K HA -0.161 4.159 4.320 0.000 0.000 0.208 476 K C 2.068 178.654 176.600 -0.023 0.000 1.048 476 K CA 1.112 57.386 56.287 -0.022 0.000 0.929 476 K CB -0.100 32.413 32.500 0.020 0.000 0.713 476 K HN 0.008 nan 8.250 nan 0.000 0.439 477 K N 0.692 121.076 120.400 -0.026 0.000 2.148 477 K HA -0.094 4.226 4.320 0.000 0.000 0.204 477 K C 2.057 178.617 176.600 -0.067 0.000 1.050 477 K CA 0.974 57.244 56.287 -0.028 0.000 0.942 477 K CB -0.024 32.473 32.500 -0.005 0.000 0.724 477 K HN 0.143 nan 8.250 nan 0.000 0.446 478 A N 0.580 123.363 122.820 -0.062 0.000 1.851 478 A HA -0.148 4.172 4.320 0.000 0.000 0.216 478 A C 2.201 179.716 177.584 -0.116 0.000 1.195 478 A CA 1.857 53.842 52.037 -0.087 0.000 0.622 478 A CB -0.835 18.153 19.000 -0.021 0.000 0.831 478 A HN 0.144 nan 8.150 nan 0.000 0.444 479 V N 0.276 120.195 119.914 0.009 0.000 2.392 479 V HA -0.298 3.822 4.120 0.000 0.000 0.249 479 V C 2.449 178.547 176.094 0.007 0.000 1.059 479 V CA 2.354 64.704 62.300 0.082 0.000 1.051 479 V CB -0.776 31.067 31.823 0.033 0.000 0.658 479 V HN 0.529 nan 8.190 nan 0.000 0.455 480 K N 0.132 120.509 120.400 -0.038 0.000 2.063 480 K HA -0.209 4.111 4.320 0.000 0.000 0.208 480 K C 2.107 178.652 176.600 -0.091 0.000 1.048 480 K CA 1.713 57.973 56.287 -0.046 0.000 0.928 480 K CB -0.346 32.129 32.500 -0.042 0.000 0.713 480 K HN 0.474 nan 8.250 nan 0.000 0.442 481 N N 0.573 119.164 118.700 -0.182 0.000 2.069 481 N HA -0.154 4.586 4.740 0.000 0.000 0.191 481 N C 1.753 177.079 175.510 -0.307 0.000 1.031 481 N CA 1.370 54.251 53.050 -0.282 0.000 0.852 481 N CB -0.463 37.760 38.487 -0.440 0.000 1.018 481 N HN 0.087 nan 8.380 nan 0.000 0.423 482 F N 1.536 121.327 119.950 -0.265 0.000 2.216 482 F HA -0.068 4.459 4.527 0.000 0.000 0.300 482 F C 2.496 178.129 175.800 -0.278 0.000 1.085 482 F CA 0.856 58.568 58.000 -0.479 0.000 1.326 482 F CB -1.059 37.525 39.000 -0.693 0.000 1.027 482 F HN 0.013 nan 8.300 nan 0.000 0.497 483 T N -0.937 113.628 114.554 0.017 0.000 2.867 483 T HA -0.124 4.226 4.350 0.000 0.000 0.268 483 T C 1.807 176.514 174.700 0.012 0.000 1.057 483 T CA 1.083 63.203 62.100 0.033 0.000 1.136 483 T CB -0.117 68.762 68.868 0.020 0.000 0.874 483 T HN 0.129 nan 8.240 nan 0.000 0.466 484 E N 0.752 120.938 120.200 -0.024 0.000 2.208 484 E HA -0.017 4.333 4.350 0.000 0.000 0.193 484 E C 2.363 178.962 176.600 -0.001 0.000 0.988 484 E CA 0.452 56.836 56.400 -0.027 0.000 0.828 484 E CB -0.263 29.404 29.700 -0.054 0.000 0.763 484 E HN 0.329 nan 8.360 nan 0.000 0.478 485 V N -0.036 119.894 119.914 0.026 0.000 2.323 485 V HA -0.093 4.027 4.120 0.000 0.000 0.244 485 V C 0.972 177.162 176.094 0.161 0.000 1.041 485 V CA 1.197 63.556 62.300 0.099 0.000 1.025 485 V CB -0.150 31.785 31.823 0.188 0.000 0.656 485 V HN 0.282 nan 8.190 nan 0.000 0.451 486 H N -0.809 118.282 119.070 0.035 0.000 3.163 486 H HA 0.179 4.735 4.556 0.000 0.000 0.322 486 H C -2.408 172.944 175.328 0.040 0.000 1.047 486 H CA -1.116 54.952 56.048 0.032 0.000 1.418 486 H CB 2.251 32.017 29.762 0.006 0.000 2.016 486 H HN -0.073 nan 8.280 nan 0.000 0.454 487 P HA -0.177 nan 4.420 nan 0.000 0.218 487 P C 0.694 178.155 177.300 0.267 0.000 1.146 487 P CA 1.230 64.429 63.100 0.165 0.000 0.820 487 P CB 0.625 32.361 31.700 0.060 0.000 0.778 488 D N -1.727 118.972 120.400 0.498 0.000 2.149 488 D HA -0.138 4.502 4.640 0.000 0.000 0.201 488 D C 1.946 178.387 176.300 0.235 0.000 0.972 488 D CA 0.730 54.902 54.000 0.286 0.000 0.835 488 D CB -0.974 39.929 40.800 0.173 0.000 0.966 488 D HN 0.099 nan 8.370 nan 0.000 0.476 489 Y N 1.925 122.175 120.300 -0.083 0.000 2.049 489 Y HA -0.158 4.392 4.550 0.000 0.000 0.277 489 Y C 2.422 178.246 175.900 -0.126 0.000 1.143 489 Y CA 1.800 59.714 58.100 -0.310 0.000 1.115 489 Y CB -0.880 37.198 38.460 -0.636 0.000 0.975 489 Y HN -0.021 nan 8.280 nan 0.000 0.487 490 G N -0.796 108.076 108.800 0.119 0.000 2.433 490 G HA2 -0.294 3.666 3.960 0.000 0.000 0.216 490 G HA3 -0.294 3.666 3.960 0.000 0.000 0.216 490 G C 1.907 176.848 174.900 0.068 0.000 1.186 490 G CA 2.021 47.154 45.100 0.056 0.000 0.779 490 G HN 0.532 nan 8.290 nan 0.000 0.543 491 S N -0.308 115.455 115.700 0.106 0.000 2.370 491 S HA -0.248 4.222 4.470 0.000 0.000 0.226 491 S C 2.035 176.720 174.600 0.142 0.000 1.033 491 S CA 1.813 60.074 58.200 0.102 0.000 1.011 491 S CB -0.916 62.343 63.200 0.098 0.000 0.852 491 S HN 0.696 nan 8.310 nan 0.000 0.457 492 H N 0.986 120.083 119.070 0.044 0.000 2.357 492 H HA 0.085 4.641 4.556 0.000 0.000 0.301 492 H C 2.072 177.403 175.328 0.004 0.000 1.082 492 H CA 1.361 57.426 56.048 0.029 0.000 1.342 492 H CB -0.117 29.674 29.762 0.048 0.000 1.389 492 H HN 0.397 nan 8.280 nan 0.000 0.511 493 I N 0.724 121.282 120.570 -0.019 0.000 2.226 493 I HA -0.268 3.902 4.170 0.000 0.000 0.245 493 I C 2.679 178.760 176.117 -0.058 0.000 1.100 493 I CA 1.288 62.498 61.300 -0.151 0.000 1.374 493 I CB -0.246 37.586 38.000 -0.279 0.000 1.057 493 I HN 0.340 nan 8.210 nan 0.000 0.413 494 Q N 1.305 121.099 119.800 -0.010 0.000 2.135 494 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 494 Q C 2.069 178.087 176.000 0.029 0.000 0.981 494 Q CA 2.232 58.038 55.803 0.006 0.000 0.856 494 Q CB -0.325 28.425 28.738 0.021 0.000 0.902 494 Q HN 0.511 nan 8.270 nan 0.000 0.425 495 A N 0.243 123.102 122.820 0.065 0.000 1.845 495 A HA -0.155 4.165 4.320 0.000 0.000 0.215 495 A C 2.127 179.741 177.584 0.050 0.000 1.195 495 A CA 1.639 53.719 52.037 0.070 0.000 0.616 495 A CB -0.940 18.135 19.000 0.124 0.000 0.832 495 A HN 0.451 nan 8.150 nan 0.000 0.443 496 L N -0.564 120.695 121.223 0.060 0.000 2.042 496 L HA -0.215 4.125 4.340 0.000 0.000 0.210 496 L C 2.638 179.573 176.870 0.108 0.000 1.076 496 L CA 1.198 56.056 54.840 0.030 0.000 0.749 496 L CB -0.825 41.259 42.059 0.042 0.000 0.893 496 L HN 0.370 nan 8.230 nan 0.000 0.432 497 L N -0.238 121.052 121.223 0.113 0.000 2.013 497 L HA -0.272 4.068 4.340 0.000 0.000 0.212 497 L C 2.427 179.359 176.870 0.102 0.000 1.073 497 L CA 1.346 56.261 54.840 0.125 0.000 0.753 497 L CB -0.743 41.314 42.059 -0.002 0.000 0.890 497 L HN 0.338 nan 8.230 nan 0.000 0.432 498 D N -0.000 120.428 120.400 0.046 0.000 2.104 498 D HA -0.228 4.412 4.640 0.000 0.000 0.194 498 D C 2.091 178.401 176.300 0.017 0.000 0.994 498 D CA 1.316 55.333 54.000 0.027 0.000 0.830 498 D CB -0.084 40.724 40.800 0.014 0.000 0.959 498 D HN 0.240 nan 8.370 nan 0.000 0.452 499 K N -0.436 119.952 120.400 -0.020 0.000 2.009 499 K HA -0.199 4.121 4.320 0.000 0.000 0.210 499 K C 2.271 178.823 176.600 -0.080 0.000 1.049 499 K CA 1.169 57.401 56.287 -0.092 0.000 0.929 499 K CB -0.190 32.193 32.500 -0.195 0.000 0.714 499 K HN 0.090 nan 8.250 nan 0.000 0.440 500 Y N 1.342 121.630 120.300 -0.020 0.000 2.097 500 Y HA -0.206 4.344 4.550 0.000 0.000 0.282 500 Y C 2.075 177.962 175.900 -0.021 0.000 1.152 500 Y CA 1.549 59.635 58.100 -0.023 0.000 1.136 500 Y CB -0.386 38.051 38.460 -0.038 0.000 0.975 500 Y HN 0.224 nan 8.280 nan 0.000 0.498 501 N N -0.264 118.523 118.700 0.146 0.000 2.520 501 N HA -0.069 4.671 4.740 0.000 0.000 0.185 501 N C 1.782 177.321 175.510 0.047 0.000 1.068 501 N CA 0.909 54.002 53.050 0.072 0.000 0.911 501 N CB -0.377 38.135 38.487 0.042 0.000 0.961 501 N HN 0.357 nan 8.380 nan 0.000 0.446 502 A N 0.750 123.592 122.820 0.037 0.000 2.067 502 A HA -0.076 4.244 4.320 0.000 0.000 0.219 502 A C 1.022 178.618 177.584 0.019 0.000 1.158 502 A CA 0.886 52.933 52.037 0.017 0.000 0.661 502 A CB -0.039 18.960 19.000 -0.001 0.000 0.801 502 A HN 0.321 nan 8.150 nan 0.000 0.452 503 E N 0.000 120.220 120.200 0.033 0.000 2.725 503 E HA 0.000 4.350 4.350 0.000 0.000 0.291 503 E CA 0.000 56.420 56.400 0.034 0.000 0.976 503 E CB 0.000 29.726 29.700 0.043 0.000 0.812 503 E HN 0.000 nan 8.360 nan 0.000 0.440