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 1vsz_1_N DATA FIRST_RESID 49 DATA SEQUENCE TGGRNSIRYS ELAPLFDTTR VYLVDNKSTD VASLNYQNDH SNFLTTVIQN DATA SEQUENCE NDYSPGEAST QTINLDDRSH WGGDLKTILH TNMPNVNEFM FTNKFKARVM DATA SEQUENCE VSRLPTKDNQ VELKYEWVEF TLPEGNYSET MTIDLMNNAI VEHYLKVGRQ DATA SEQUENCE NGVLESDIGV KFDTRNFRLG FDPVTGLVMP GVYTNEAFHP DIILLPGCGV DATA SEQUENCE DFTHSRLSNL LGIRKRQPFQ EGFRITYDDL EGGNIPALLD VDAYQASLKD DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXPQKKPV IKPLTEDSKK RSYNLISNDS DATA SEQUENCE TFTQYRSWYL AYNYGDPQTG IRSWTLLCTP DVTCGSEQVY WSLPDMMQDP DATA SEQUENCE VTFRSTRQIS NFPVVGAELL PVHSKSFYND QAVYSQLIRQ FTSLTHVFNR DATA SEQUENCE FPENQILARP PAPTITTVSE NVPALTDHGT LPLRNSIGGV QRVTITDARR DATA SEQUENCE RTCPYVYKAL GIVSPRVLSS R 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 49 T HA 0.000 nan 4.350 nan 0.000 0.228 49 T C 0.000 174.715 174.700 0.026 0.000 1.109 49 T CA 0.000 62.129 62.100 0.049 0.000 1.349 49 T CB 0.000 68.890 68.868 0.037 0.000 0.612 50 G N 0.161 108.970 108.800 0.015 0.000 4.412 50 G HA2 0.546 4.506 3.960 0.000 0.000 0.262 50 G HA3 0.546 4.506 3.960 0.000 0.000 0.262 50 G C 0.950 175.853 174.900 0.006 0.000 1.142 50 G CA 0.022 45.122 45.100 0.000 0.000 0.783 50 G HN 0.981 nan 8.290 nan 0.000 0.533 51 G N 1.115 109.930 108.800 0.025 0.000 2.383 51 G HA2 -0.317 3.643 3.960 0.000 0.000 0.229 51 G HA3 -0.317 3.643 3.960 0.000 0.000 0.229 51 G C 1.176 176.113 174.900 0.062 0.000 1.089 51 G CA 0.384 45.510 45.100 0.043 0.000 0.640 51 G HN 0.643 nan 8.290 nan 0.000 0.510 52 R N 1.444 121.961 120.500 0.029 0.000 2.340 52 R HA 0.160 4.500 4.340 0.000 0.000 0.215 52 R C 1.141 177.439 176.300 -0.004 0.000 1.017 52 R CA 0.775 56.877 56.100 0.003 0.000 1.111 52 R CB -0.153 30.127 30.300 -0.034 0.000 1.049 52 R HN 0.487 nan 8.270 nan 0.000 0.490 53 N N -1.041 117.709 118.700 0.083 0.000 2.545 53 N HA -0.023 4.717 4.740 0.000 0.000 0.283 53 N C -1.151 174.597 175.510 0.397 0.000 1.596 53 N CA -0.138 53.014 53.050 0.171 0.000 0.862 53 N CB 0.749 39.321 38.487 0.141 0.000 1.422 53 N HN -0.200 nan 8.380 nan 0.000 0.489 54 S N 1.523 117.417 115.700 0.323 0.000 4.139 54 S HA 0.281 4.751 4.470 0.000 0.000 0.215 54 S C 0.605 175.372 174.600 0.279 0.000 1.390 54 S CA -0.493 57.921 58.200 0.356 0.000 0.885 54 S CB -0.838 62.529 63.200 0.278 0.000 1.560 54 S HN 0.424 nan 8.310 nan 0.000 0.449 55 I N 3.698 124.454 120.570 0.310 0.000 2.993 55 I HA 0.150 4.320 4.170 0.000 0.000 0.286 55 I C 0.835 176.929 176.117 -0.039 0.000 1.215 55 I CA 0.224 61.610 61.300 0.143 0.000 1.393 55 I CB 0.358 38.238 38.000 -0.199 0.000 1.371 55 I HN 0.514 nan 8.210 nan 0.000 0.602 56 R N 4.170 124.649 120.500 -0.034 0.000 3.121 56 R HA 0.371 4.711 4.340 0.000 0.000 0.242 56 R C -0.717 175.601 176.300 0.031 0.000 1.402 56 R CA -0.555 55.523 56.100 -0.037 0.000 1.042 56 R CB 1.001 31.295 30.300 -0.010 0.000 1.410 56 R HN 0.622 nan 8.270 nan 0.000 0.494 57 Y N -2.217 118.014 120.300 -0.116 0.000 2.528 57 Y HA 0.093 4.643 4.550 -0.000 0.000 0.279 57 Y C 1.015 176.868 175.900 -0.079 0.000 1.133 57 Y CA 0.733 58.769 58.100 -0.106 0.000 1.047 57 Y CB 1.231 39.621 38.460 -0.116 0.000 1.353 57 Y HN 0.688 nan 8.280 nan 0.000 0.551 58 S N -0.608 115.148 115.700 0.094 0.000 4.966 58 S HA 0.011 4.481 4.470 0.000 0.000 0.077 58 S C -1.059 173.561 174.600 0.034 0.000 1.005 58 S CA 0.338 58.563 58.200 0.043 0.000 1.357 58 S CB -0.124 63.103 63.200 0.044 0.000 1.106 58 S HN 0.279 nan 8.310 nan 0.000 0.393 59 E N -0.867 119.359 120.200 0.043 0.000 4.598 59 E HA 0.253 4.603 4.350 0.000 0.000 0.359 59 E C -1.107 175.493 176.600 -0.001 0.000 1.097 59 E CA 0.459 56.863 56.400 0.005 0.000 0.844 59 E CB 0.264 29.967 29.700 0.006 0.000 1.107 59 E HN 0.290 nan 8.360 nan 0.000 0.602 60 L N 2.775 123.975 121.223 -0.038 0.000 5.234 60 L HA 0.444 4.784 4.340 0.000 0.000 0.532 60 L C -0.982 175.844 176.870 -0.073 0.000 0.771 60 L CA 1.035 55.844 54.840 -0.051 0.000 2.180 60 L CB 0.936 42.951 42.059 -0.073 0.000 1.966 60 L HN 0.758 nan 8.230 nan 0.000 0.597 61 A N 0.148 122.914 122.820 -0.091 0.000 1.804 61 A HA 0.220 4.540 4.320 0.000 0.000 0.234 61 A C -2.587 174.905 177.584 -0.152 0.000 2.851 61 A CA -0.664 51.318 52.037 -0.091 0.000 2.182 61 A CB -1.687 17.271 19.000 -0.070 0.000 0.246 61 A HN 0.021 nan 8.150 nan 0.000 0.983 62 P HA 0.069 nan 4.420 nan 0.000 0.247 62 P C 1.512 178.561 177.300 -0.419 0.000 1.147 62 P CA 0.040 62.914 63.100 -0.376 0.000 0.964 62 P CB 0.167 31.544 31.700 -0.538 0.000 0.944 63 L N 0.036 121.128 121.223 -0.217 0.000 2.549 63 L HA 0.020 4.360 4.340 0.000 0.000 0.230 63 L C 0.606 177.550 176.870 0.122 0.000 1.162 63 L CA 0.789 55.605 54.840 -0.041 0.000 0.834 63 L CB -1.826 40.198 42.059 -0.058 0.000 0.947 63 L HN 0.265 nan 8.230 nan 0.000 0.452 64 F N 0.875 120.814 119.950 -0.019 0.000 2.803 64 F HA -0.225 4.302 4.527 -0.000 0.000 0.323 64 F C 0.552 176.351 175.800 -0.003 0.000 1.033 64 F CA 0.907 58.911 58.000 0.006 0.000 1.066 64 F CB -1.591 37.423 39.000 0.023 0.000 1.283 64 F HN 0.369 nan 8.300 nan 0.000 0.816 65 D N -1.407 119.028 120.400 0.057 0.000 3.650 65 D HA 0.377 5.017 4.640 0.000 0.000 0.341 65 D C -0.442 175.809 176.300 -0.083 0.000 1.479 65 D CA 0.553 54.566 54.000 0.022 0.000 0.963 65 D CB 0.962 41.778 40.800 0.026 0.000 1.449 65 D HN 0.005 nan 8.370 nan 0.000 0.601 66 T N -1.530 112.991 114.554 -0.055 0.000 2.794 66 T HA 0.525 4.875 4.350 0.000 0.000 0.280 66 T C -0.211 174.447 174.700 -0.071 0.000 0.987 66 T CA -0.436 61.616 62.100 -0.080 0.000 0.993 66 T CB 1.195 70.052 68.868 -0.019 0.000 0.939 66 T HN 0.127 nan 8.240 nan 0.000 0.449 67 T N 3.243 117.746 114.554 -0.086 0.000 2.782 67 T HA 0.245 4.595 4.350 0.000 0.000 0.298 67 T C 0.885 175.574 174.700 -0.019 0.000 0.944 67 T CA -0.572 61.500 62.100 -0.047 0.000 1.001 67 T CB -0.295 68.556 68.868 -0.029 0.000 0.932 67 T HN 0.666 nan 8.240 nan 0.000 0.524 68 R N 4.233 124.727 120.500 -0.011 0.000 4.160 68 R HA 0.074 4.414 4.340 0.000 0.000 0.216 68 R C 0.802 177.138 176.300 0.060 0.000 2.009 68 R CA -0.241 55.870 56.100 0.018 0.000 1.664 68 R CB -0.969 29.339 30.300 0.014 0.000 1.216 68 R HN 0.735 nan 8.270 nan 0.000 0.648 69 V N 0.203 120.150 119.914 0.054 0.000 2.996 69 V HA -0.246 3.874 4.120 0.000 0.000 0.289 69 V C 0.022 176.223 176.094 0.179 0.000 1.171 69 V CA 0.365 62.721 62.300 0.093 0.000 1.298 69 V CB -0.386 31.473 31.823 0.061 0.000 0.803 69 V HN 0.286 nan 8.190 nan 0.000 0.448 70 Y N 5.852 126.167 120.300 0.024 0.000 2.758 70 Y HA 0.243 4.793 4.550 0.000 0.000 0.351 70 Y C 1.373 177.300 175.900 0.044 0.000 1.214 70 Y CA -0.671 57.447 58.100 0.030 0.000 1.983 70 Y CB -0.100 38.376 38.460 0.026 0.000 2.062 70 Y HN 0.774 nan 8.280 nan 0.000 0.416 71 L N 1.925 123.229 121.223 0.135 0.000 2.651 71 L HA -0.107 4.233 4.340 0.000 0.000 0.236 71 L C 1.082 177.997 176.870 0.075 0.000 1.173 71 L CA 0.274 55.176 54.840 0.103 0.000 0.843 71 L CB -0.626 41.500 42.059 0.111 0.000 0.964 71 L HN 0.332 nan 8.230 nan 0.000 0.454 72 V N -0.871 119.029 119.914 -0.024 0.000 3.672 72 V HA -0.036 4.084 4.120 0.000 0.000 0.301 72 V C 0.042 176.098 176.094 -0.063 0.000 1.123 72 V CA 0.003 62.220 62.300 -0.138 0.000 1.210 72 V CB 0.518 32.031 31.823 -0.517 0.000 1.089 72 V HN 0.475 nan 8.190 nan 0.000 0.491 73 D N 1.034 121.366 120.400 -0.113 0.000 2.527 73 D HA 0.273 4.913 4.640 0.000 0.000 0.242 73 D C -0.571 175.663 176.300 -0.110 0.000 1.285 73 D CA -0.213 53.722 54.000 -0.108 0.000 0.886 73 D CB 0.481 41.157 40.800 -0.206 0.000 1.402 73 D HN 0.759 nan 8.370 nan 0.000 0.528 74 N N -0.200 118.446 118.700 -0.089 0.000 2.011 74 N HA 0.006 4.746 4.740 0.000 0.000 0.254 74 N C 0.287 175.788 175.510 -0.015 0.000 1.205 74 N CA 0.067 53.079 53.050 -0.063 0.000 0.783 74 N CB 0.032 38.456 38.487 -0.105 0.000 1.472 74 N HN -0.059 nan 8.380 nan 0.000 0.524 75 K N 1.047 121.455 120.400 0.013 0.000 2.274 75 K HA 0.227 4.547 4.320 0.000 0.000 0.255 75 K C 0.339 176.953 176.600 0.025 0.000 1.005 75 K CA 0.359 56.674 56.287 0.047 0.000 0.864 75 K CB 0.094 32.646 32.500 0.086 0.000 1.013 75 K HN 0.158 nan 8.250 nan 0.000 0.519 76 S N 0.197 115.912 115.700 0.025 0.000 2.699 76 S HA 0.072 4.542 4.470 0.000 0.000 0.251 76 S C 0.210 174.812 174.600 0.003 0.000 1.179 76 S CA -0.015 58.191 58.200 0.010 0.000 1.200 76 S CB -0.215 62.990 63.200 0.009 0.000 0.848 76 S HN 0.599 nan 8.310 nan 0.000 0.472 77 T N -0.035 114.523 114.554 0.006 0.000 4.645 77 T HA 0.168 4.518 4.350 0.000 0.000 0.311 77 T C -0.537 174.167 174.700 0.006 0.000 0.904 77 T CA -0.326 61.776 62.100 0.003 0.000 0.907 77 T CB -0.052 68.825 68.868 0.015 0.000 0.959 77 T HN 0.190 nan 8.240 nan 0.000 0.417 78 D N -0.695 119.703 120.400 -0.003 0.000 2.186 78 D HA 0.152 4.792 4.640 0.000 0.000 0.316 78 D C 1.890 178.181 176.300 -0.016 0.000 1.071 78 D CA 0.309 54.309 54.000 -0.000 0.000 0.869 78 D CB 0.883 41.689 40.800 0.011 0.000 1.623 78 D HN 0.251 nan 8.370 nan 0.000 0.531 79 V N 1.743 121.641 119.914 -0.026 0.000 2.295 79 V HA -0.141 3.979 4.120 0.000 0.000 0.246 79 V C 1.780 177.848 176.094 -0.043 0.000 1.049 79 V CA 2.147 64.441 62.300 -0.010 0.000 1.024 79 V CB -0.199 31.632 31.823 0.014 0.000 0.648 79 V HN 0.226 nan 8.190 nan 0.000 0.447 80 A N -1.561 121.148 122.820 -0.185 0.000 2.842 80 A HA 0.501 4.821 4.320 0.000 0.000 0.298 80 A C 1.059 178.535 177.584 -0.180 0.000 1.293 80 A CA 0.765 52.575 52.037 -0.378 0.000 0.959 80 A CB 0.224 18.870 19.000 -0.589 0.000 1.119 80 A HN 0.383 nan 8.150 nan 0.000 0.564 81 S N -0.958 114.699 115.700 -0.070 0.000 3.041 81 S HA 0.374 4.844 4.470 0.000 0.000 0.244 81 S C 0.188 174.792 174.600 0.007 0.000 0.837 81 S CA 0.285 58.467 58.200 -0.030 0.000 1.206 81 S CB -0.319 62.863 63.200 -0.030 0.000 1.218 81 S HN 0.498 nan 8.310 nan 0.000 0.591 82 L N 0.971 122.209 121.223 0.025 0.000 2.899 82 L HA 0.242 4.582 4.340 0.000 0.000 0.329 82 L C -1.360 175.544 176.870 0.056 0.000 1.061 82 L CA 0.606 55.470 54.840 0.040 0.000 1.569 82 L CB -0.056 42.026 42.059 0.038 0.000 2.617 82 L HN 0.606 nan 8.230 nan 0.000 0.549 83 N N -1.356 117.379 118.700 0.057 0.000 2.751 83 N HA 0.151 4.891 4.740 0.000 0.000 0.234 83 N C -0.679 174.873 175.510 0.070 0.000 1.403 83 N CA -0.404 52.677 53.050 0.050 0.000 0.747 83 N CB 0.654 39.157 38.487 0.028 0.000 1.326 83 N HN 0.165 nan 8.380 nan 0.000 0.532 84 Y N 1.062 121.335 120.300 -0.046 0.000 2.563 84 Y HA 0.284 4.834 4.550 0.000 0.000 0.250 84 Y C 0.746 176.631 175.900 -0.025 0.000 1.126 84 Y CA 0.285 58.360 58.100 -0.041 0.000 1.231 84 Y CB 0.929 39.373 38.460 -0.027 0.000 1.288 84 Y HN 0.436 nan 8.280 nan 0.000 0.537 85 Q N 0.793 120.618 119.800 0.041 0.000 2.089 85 Q HA 0.251 4.591 4.340 0.000 0.000 0.248 85 Q C -1.089 174.908 176.000 -0.006 0.000 0.828 85 Q CA 0.007 55.801 55.803 -0.015 0.000 1.102 85 Q CB 0.427 29.182 28.738 0.029 0.000 1.221 85 Q HN 0.254 nan 8.270 nan 0.000 0.455 86 N N 0.986 119.683 118.700 -0.005 0.000 2.352 86 N HA 0.187 4.927 4.740 0.000 0.000 0.291 86 N C -1.597 173.924 175.510 0.019 0.000 1.040 86 N CA -0.293 52.773 53.050 0.026 0.000 0.864 86 N CB 1.673 40.209 38.487 0.081 0.000 1.440 86 N HN 0.107 nan 8.380 nan 0.000 0.483 87 D N 0.607 121.034 120.400 0.045 0.000 2.424 87 D HA 0.017 4.657 4.640 0.000 0.000 0.244 87 D C 0.418 176.836 176.300 0.197 0.000 1.134 87 D CA 0.327 54.377 54.000 0.082 0.000 0.881 87 D CB 0.583 41.396 40.800 0.022 0.000 1.191 87 D HN 0.358 nan 8.370 nan 0.000 0.445 88 H N 1.981 121.099 119.070 0.080 0.000 5.096 88 H HA -0.025 4.531 4.556 0.000 0.000 0.161 88 H C 0.325 175.855 175.328 0.338 0.000 0.953 88 H CA 0.037 56.215 56.048 0.217 0.000 1.391 88 H CB 0.220 29.981 29.762 -0.002 0.000 1.595 88 H HN 0.237 nan 8.280 nan 0.000 0.935 89 S N 1.127 117.051 115.700 0.373 0.000 2.874 89 S HA 0.007 4.477 4.470 0.000 0.000 0.271 89 S C 0.399 174.898 174.600 -0.168 0.000 1.061 89 S CA -0.302 57.935 58.200 0.063 0.000 1.029 89 S CB 0.546 63.762 63.200 0.028 0.000 0.925 89 S HN 0.788 nan 8.310 nan 0.000 0.459 90 N N 1.233 119.829 118.700 -0.174 0.000 2.604 90 N HA 0.207 4.947 4.740 0.000 0.000 0.284 90 N C 0.277 175.663 175.510 -0.206 0.000 1.716 90 N CA -0.208 52.683 53.050 -0.264 0.000 0.859 90 N CB 0.274 38.711 38.487 -0.085 0.000 1.403 90 N HN 0.334 nan 8.380 nan 0.000 0.501 91 F N 0.337 120.254 119.950 -0.054 0.000 2.022 91 F HA 0.382 4.909 4.527 0.000 0.000 0.293 91 F C 0.310 176.086 175.800 -0.040 0.000 1.425 91 F CA -0.155 57.805 58.000 -0.067 0.000 1.145 91 F CB -0.096 38.826 39.000 -0.130 0.000 0.961 91 F HN -0.114 nan 8.300 nan 0.000 0.514 92 L N 0.211 121.632 121.223 0.331 0.000 2.676 92 L HA 0.296 4.636 4.340 0.000 0.000 0.262 92 L C -0.666 176.331 176.870 0.212 0.000 0.932 92 L CA -0.408 54.529 54.840 0.161 0.000 0.932 92 L CB 1.162 43.283 42.059 0.104 0.000 1.355 92 L HN 0.602 nan 8.230 nan 0.000 0.421 93 T N 1.073 115.703 114.554 0.128 0.000 2.813 93 T HA 0.340 4.690 4.350 0.000 0.000 0.297 93 T C 0.244 174.995 174.700 0.084 0.000 1.036 93 T CA 0.023 62.195 62.100 0.121 0.000 1.044 93 T CB 0.771 69.682 68.868 0.072 0.000 0.993 93 T HN 0.546 nan 8.240 nan 0.000 0.535 94 T N 1.693 116.299 114.554 0.086 0.000 3.133 94 T HA 0.315 4.665 4.350 0.000 0.000 0.368 94 T C 0.628 175.389 174.700 0.102 0.000 1.190 94 T CA -0.587 61.562 62.100 0.081 0.000 1.282 94 T CB -0.197 68.721 68.868 0.082 0.000 1.042 94 T HN 0.307 nan 8.240 nan 0.000 0.536 95 V N 4.896 124.857 119.914 0.078 0.000 3.592 95 V HA 0.305 4.425 4.120 0.000 0.000 0.272 95 V C 0.593 176.751 176.094 0.107 0.000 1.228 95 V CA 0.670 63.023 62.300 0.088 0.000 1.173 95 V CB -0.993 30.855 31.823 0.041 0.000 0.873 95 V HN 0.713 nan 8.190 nan 0.000 0.476 96 I N -0.171 120.463 120.570 0.107 0.000 2.465 96 I HA 0.374 4.544 4.170 0.000 0.000 0.291 96 I C 0.325 176.484 176.117 0.070 0.000 1.014 96 I CA -0.272 61.090 61.300 0.104 0.000 1.093 96 I CB 1.998 40.063 38.000 0.108 0.000 1.267 96 I HN -0.141 nan 8.210 nan 0.000 0.431 97 Q N 4.020 123.812 119.800 -0.012 0.000 2.399 97 Q HA 0.204 4.544 4.340 0.000 0.000 0.307 97 Q C 0.450 176.403 176.000 -0.078 0.000 0.933 97 Q CA -0.131 55.613 55.803 -0.098 0.000 0.995 97 Q CB 0.039 28.582 28.738 -0.324 0.000 1.191 97 Q HN 0.608 nan 8.270 nan 0.000 0.426 98 N N 1.819 120.511 118.700 -0.014 0.000 2.014 98 N HA -0.121 4.619 4.740 0.000 0.000 0.194 98 N C 0.054 175.562 175.510 -0.004 0.000 1.083 98 N CA 1.118 54.166 53.050 -0.002 0.000 0.870 98 N CB -0.015 38.516 38.487 0.074 0.000 1.061 98 N HN 0.448 nan 8.380 nan 0.000 0.427 99 N N -1.397 117.320 118.700 0.028 0.000 3.476 99 N HA -0.110 4.630 4.740 0.000 0.000 0.247 99 N C -1.821 173.699 175.510 0.016 0.000 1.143 99 N CA 0.594 53.656 53.050 0.019 0.000 0.777 99 N CB -0.781 37.704 38.487 -0.003 0.000 1.176 99 N HN 0.476 nan 8.380 nan 0.000 0.557 100 D N -1.475 118.948 120.400 0.038 0.000 3.014 100 D HA 0.130 4.770 4.640 0.000 0.000 0.302 100 D C -0.819 175.472 176.300 -0.015 0.000 1.598 100 D CA -0.053 53.948 54.000 0.002 0.000 0.887 100 D CB -0.761 40.031 40.800 -0.013 0.000 1.580 100 D HN 0.298 nan 8.370 nan 0.000 0.424 101 Y N 0.595 120.899 120.300 0.006 0.000 2.553 101 Y HA 0.537 5.087 4.550 -0.000 0.000 0.347 101 Y C 0.228 176.136 175.900 0.014 0.000 1.019 101 Y CA -1.114 56.993 58.100 0.012 0.000 1.032 101 Y CB 2.119 40.592 38.460 0.021 0.000 1.284 101 Y HN 0.013 nan 8.280 nan 0.000 0.466 102 S N 4.201 120.137 115.700 0.394 0.000 2.624 102 S HA 0.307 4.777 4.470 0.000 0.000 0.263 102 S C -1.824 172.890 174.600 0.191 0.000 1.287 102 S CA -1.005 57.332 58.200 0.228 0.000 0.990 102 S CB 0.992 64.291 63.200 0.165 0.000 0.950 102 S HN 0.567 nan 8.310 nan 0.000 0.561 103 P HA 0.057 nan 4.420 nan 0.000 0.202 103 P C 1.054 178.392 177.300 0.063 0.000 1.171 103 P CA 1.585 64.728 63.100 0.072 0.000 0.925 103 P CB -0.756 30.973 31.700 0.048 0.000 0.760 104 G N -0.651 108.182 108.800 0.054 0.000 3.639 104 G HA2 0.072 4.032 3.960 0.000 0.000 0.279 104 G HA3 0.072 4.032 3.960 0.000 0.000 0.279 104 G C 0.854 175.782 174.900 0.048 0.000 1.312 104 G CA -0.046 45.078 45.100 0.039 0.000 1.355 104 G HN 0.436 nan 8.290 nan 0.000 0.595 105 E N -0.746 119.501 120.200 0.077 0.000 2.576 105 E HA 0.172 4.522 4.350 0.000 0.000 0.214 105 E C 1.865 178.485 176.600 0.035 0.000 0.859 105 E CA 0.333 56.805 56.400 0.120 0.000 1.399 105 E CB 0.330 30.162 29.700 0.219 0.000 1.374 105 E HN 0.240 nan 8.360 nan 0.000 0.718 106 A N 0.866 123.638 122.820 -0.080 0.000 2.259 106 A HA 0.053 4.373 4.320 0.000 0.000 0.208 106 A C 1.771 179.143 177.584 -0.353 0.000 1.201 106 A CA 0.779 52.474 52.037 -0.571 0.000 0.824 106 A CB -0.245 18.581 19.000 -0.290 0.000 0.838 106 A HN 0.248 nan 8.150 nan 0.000 0.485 107 S N -1.399 114.192 115.700 -0.183 0.000 2.486 107 S HA -0.059 4.411 4.470 0.000 0.000 0.220 107 S C 1.384 175.903 174.600 -0.134 0.000 1.011 107 S CA 0.963 59.084 58.200 -0.131 0.000 0.921 107 S CB -0.550 62.609 63.200 -0.069 0.000 0.785 107 S HN 0.412 nan 8.310 nan 0.000 0.517 108 T N 2.696 117.171 114.554 -0.130 0.000 3.202 108 T HA 0.015 4.365 4.350 0.000 0.000 0.267 108 T C 0.373 175.006 174.700 -0.112 0.000 1.183 108 T CA 0.859 62.905 62.100 -0.091 0.000 1.055 108 T CB -0.298 68.544 68.868 -0.043 0.000 0.898 108 T HN 0.483 nan 8.240 nan 0.000 0.555 109 Q N 1.415 121.115 119.800 -0.166 0.000 2.309 109 Q HA 0.440 4.780 4.340 0.000 0.000 0.264 109 Q C -0.630 175.245 176.000 -0.209 0.000 1.008 109 Q CA -0.405 55.298 55.803 -0.166 0.000 0.853 109 Q CB 2.140 30.772 28.738 -0.176 0.000 1.314 109 Q HN 0.259 nan 8.270 nan 0.000 0.448 110 T N -0.841 113.581 114.554 -0.219 0.000 2.881 110 T HA 0.479 4.829 4.350 0.000 0.000 0.290 110 T C 0.652 175.147 174.700 -0.343 0.000 1.000 110 T CA -0.665 61.281 62.100 -0.256 0.000 0.978 110 T CB 0.718 69.495 68.868 -0.152 0.000 0.997 110 T HN 0.504 nan 8.240 nan 0.000 0.443 111 I N 1.716 122.015 120.570 -0.451 0.000 3.699 111 I HA 0.016 4.186 4.170 0.000 0.000 0.306 111 I C 0.658 176.652 176.117 -0.204 0.000 1.320 111 I CA -0.402 60.629 61.300 -0.448 0.000 1.220 111 I CB -0.820 36.884 38.000 -0.493 0.000 1.075 111 I HN 0.658 nan 8.210 nan 0.000 0.437 112 N N 3.382 122.000 118.700 -0.136 0.000 1.676 112 N HA -0.129 4.611 4.740 0.000 0.000 0.320 112 N C -0.024 175.499 175.510 0.021 0.000 1.302 112 N CA 0.659 53.682 53.050 -0.045 0.000 0.862 112 N CB 0.220 38.691 38.487 -0.027 0.000 1.159 112 N HN 0.418 nan 8.380 nan 0.000 0.496 113 L N 1.773 123.045 121.223 0.082 0.000 2.456 113 L HA 0.029 4.369 4.340 0.000 0.000 0.272 113 L C 1.069 178.111 176.870 0.288 0.000 1.189 113 L CA -0.326 54.687 54.840 0.288 0.000 0.846 113 L CB 0.180 42.506 42.059 0.445 0.000 1.111 113 L HN 0.347 nan 8.230 nan 0.000 0.475 114 D N 1.771 122.407 120.400 0.394 0.000 2.648 114 D HA -0.123 4.517 4.640 0.000 0.000 0.229 114 D C 0.531 176.904 176.300 0.121 0.000 1.119 114 D CA 0.543 54.677 54.000 0.224 0.000 0.850 114 D CB 0.499 41.436 40.800 0.228 0.000 1.169 114 D HN 0.431 nan 8.370 nan 0.000 0.489 115 D N 3.227 123.674 120.400 0.078 0.000 2.346 115 D HA 0.011 4.651 4.640 0.000 0.000 0.248 115 D C 1.143 177.458 176.300 0.024 0.000 1.173 115 D CA 0.339 54.367 54.000 0.047 0.000 0.878 115 D CB 0.501 41.324 40.800 0.037 0.000 0.919 115 D HN 0.349 nan 8.370 nan 0.000 0.513 116 R N -1.048 119.461 120.500 0.014 0.000 2.635 116 R HA 0.133 4.473 4.340 0.000 0.000 0.241 116 R C 0.517 176.757 176.300 -0.101 0.000 0.941 116 R CA -0.078 56.007 56.100 -0.025 0.000 1.014 116 R CB 1.069 31.368 30.300 -0.002 0.000 1.517 116 R HN -0.156 nan 8.270 nan 0.000 0.594 117 S N -1.132 114.475 115.700 -0.155 0.000 2.689 117 S HA 0.395 4.865 4.470 0.000 0.000 0.306 117 S C -0.016 174.278 174.600 -0.509 0.000 1.104 117 S CA -0.655 57.276 58.200 -0.449 0.000 0.973 117 S CB 1.779 64.485 63.200 -0.823 0.000 1.121 117 S HN 0.199 nan 8.310 nan 0.000 0.523 118 H N 0.089 118.645 119.070 -0.857 0.000 2.320 118 H HA 0.218 4.774 4.556 0.000 0.000 0.318 118 H C -0.732 174.313 175.328 -0.472 0.000 1.098 118 H CA 0.416 56.134 56.048 -0.549 0.000 1.569 118 H CB 0.284 29.872 29.762 -0.290 0.000 1.506 118 H HN 0.694 nan 8.280 nan 0.000 0.632 119 W N -1.786 119.584 121.300 0.116 0.000 3.078 119 W HA -0.069 4.591 4.660 0.000 0.000 0.320 119 W C 0.152 176.673 176.519 0.004 0.000 0.097 119 W CA -0.099 57.269 57.345 0.039 0.000 0.459 119 W CB -1.339 28.127 29.460 0.011 0.000 2.858 119 W HN 0.647 nan 8.180 nan 0.000 0.416 120 G N -0.111 108.840 108.800 0.251 0.000 3.159 120 G HA2 0.986 4.946 3.960 0.000 0.000 0.150 120 G HA3 0.986 4.946 3.960 0.000 0.000 0.150 120 G C -0.007 174.938 174.900 0.075 0.000 1.193 120 G CA 0.483 45.654 45.100 0.119 0.000 1.177 120 G HN 2.131 nan 8.290 nan 0.000 0.635 121 G N -0.744 108.085 108.800 0.049 0.000 2.340 121 G HA2 0.458 4.418 3.960 0.000 0.000 0.527 121 G HA3 0.458 4.418 3.960 0.000 0.000 0.527 121 G C -2.215 172.682 174.900 -0.005 0.000 1.381 121 G CA 0.044 45.156 45.100 0.021 0.000 1.001 121 G HN 1.032 nan 8.290 nan 0.000 0.626 122 D N -0.433 119.955 120.400 -0.020 0.000 2.646 122 D HA 0.525 5.165 4.640 0.000 0.000 0.245 122 D C -0.840 175.410 176.300 -0.083 0.000 1.099 122 D CA -0.567 53.409 54.000 -0.039 0.000 0.849 122 D CB 2.652 43.437 40.800 -0.024 0.000 1.448 122 D HN 0.485 nan 8.370 nan 0.000 0.489 123 L N 1.570 122.707 121.223 -0.142 0.000 2.297 123 L HA 0.199 4.539 4.340 0.000 0.000 0.277 123 L C -0.033 176.661 176.870 -0.294 0.000 1.040 123 L CA -0.469 54.231 54.840 -0.232 0.000 0.867 123 L CB 0.403 42.234 42.059 -0.379 0.000 1.244 123 L HN 0.122 nan 8.230 nan 0.000 0.433 124 K N 3.857 124.141 120.400 -0.194 0.000 2.110 124 K HA 0.185 4.505 4.320 0.000 0.000 0.260 124 K C -0.191 176.314 176.600 -0.158 0.000 1.126 124 K CA -0.061 56.117 56.287 -0.182 0.000 1.005 124 K CB -0.391 32.051 32.500 -0.095 0.000 1.336 124 K HN 0.508 nan 8.250 nan 0.000 0.369 125 T N 2.311 116.729 114.554 -0.226 0.000 2.918 125 T HA 0.473 4.823 4.350 0.000 0.000 0.283 125 T C 0.951 175.657 174.700 0.009 0.000 1.001 125 T CA -0.546 61.511 62.100 -0.073 0.000 1.041 125 T CB 0.998 69.846 68.868 -0.034 0.000 1.028 125 T HN 0.409 nan 8.240 nan 0.000 0.511 126 I N 1.778 122.404 120.570 0.093 0.000 2.864 126 I HA 0.289 4.459 4.170 0.000 0.000 0.328 126 I C 0.237 176.438 176.117 0.140 0.000 1.436 126 I CA -0.356 61.004 61.300 0.100 0.000 0.821 126 I CB -0.054 37.989 38.000 0.071 0.000 2.121 126 I HN 0.411 nan 8.210 nan 0.000 0.582 127 L N 1.872 123.212 121.223 0.194 0.000 2.469 127 L HA 0.348 4.688 4.340 0.000 0.000 0.172 127 L C 0.473 177.484 176.870 0.236 0.000 1.042 127 L CA 0.607 55.555 54.840 0.181 0.000 0.992 127 L CB 0.578 42.763 42.059 0.211 0.000 1.556 127 L HN 0.482 nan 8.230 nan 0.000 0.497 128 H N -1.953 117.191 119.070 0.123 0.000 2.963 128 H HA 0.287 4.843 4.556 -0.000 0.000 0.255 128 H C -1.572 173.873 175.328 0.195 0.000 1.516 128 H CA 0.218 56.392 56.048 0.209 0.000 1.181 128 H CB 1.107 31.136 29.762 0.444 0.000 1.900 128 H HN 0.697 nan 8.280 nan 0.000 0.686 129 T N 0.012 114.926 114.554 0.601 0.000 2.907 129 T HA 0.214 4.564 4.350 0.000 0.000 0.344 129 T C -0.797 174.126 174.700 0.371 0.000 1.675 129 T CA -0.683 61.641 62.100 0.373 0.000 1.076 129 T CB 1.220 70.195 68.868 0.179 0.000 1.483 129 T HN 0.693 nan 8.240 nan 0.000 0.487 130 N N 2.150 120.983 118.700 0.222 0.000 2.377 130 N HA 0.137 4.877 4.740 0.000 0.000 0.259 130 N C 0.206 175.668 175.510 -0.080 0.000 1.332 130 N CA -0.648 52.467 53.050 0.109 0.000 0.877 130 N CB 0.656 39.210 38.487 0.111 0.000 1.299 130 N HN 0.805 nan 8.380 nan 0.000 0.501 131 M N 1.707 121.184 119.600 -0.205 0.000 2.216 131 M HA 0.530 5.010 4.480 0.000 0.000 0.356 131 M C -2.829 173.312 176.300 -0.265 0.000 1.205 131 M CA -1.112 53.861 55.300 -0.547 0.000 1.122 131 M CB 1.552 33.925 32.600 -0.378 0.000 1.571 131 M HN -0.058 nan 8.290 nan 0.000 0.464 132 P HA 0.396 nan 4.420 nan 0.000 0.339 132 P C 0.080 177.341 177.300 -0.065 0.000 1.267 132 P CA -0.100 62.932 63.100 -0.112 0.000 0.801 132 P CB 1.037 32.689 31.700 -0.080 0.000 1.860 133 N N -1.351 117.337 118.700 -0.020 0.000 2.124 133 N HA 0.006 4.746 4.740 0.000 0.000 0.189 133 N C -0.046 175.459 175.510 -0.008 0.000 1.050 133 N CA 0.787 53.830 53.050 -0.013 0.000 0.848 133 N CB 0.085 38.574 38.487 0.004 0.000 1.027 133 N HN 0.166 nan 8.380 nan 0.000 0.435 134 V N 0.062 119.994 119.914 0.029 0.000 2.604 134 V HA 0.610 4.730 4.120 0.000 0.000 0.305 134 V C -1.256 174.901 176.094 0.104 0.000 1.043 134 V CA -0.869 61.460 62.300 0.049 0.000 0.888 134 V CB 1.390 33.230 31.823 0.027 0.000 0.995 134 V HN 0.483 nan 8.190 nan 0.000 0.429 135 N N 2.021 120.805 118.700 0.141 0.000 2.934 135 N HA 0.334 5.074 4.740 0.000 0.000 0.253 135 N C -0.966 174.702 175.510 0.264 0.000 1.466 135 N CA -0.805 52.380 53.050 0.224 0.000 0.858 135 N CB 2.435 41.100 38.487 0.297 0.000 1.459 135 N HN 0.701 nan 8.380 nan 0.000 0.532 136 E N 0.403 120.776 120.200 0.288 0.000 2.232 136 E HA 0.124 4.474 4.350 0.000 0.000 0.296 136 E C -1.149 175.647 176.600 0.327 0.000 1.372 136 E CA -0.105 56.451 56.400 0.260 0.000 1.527 136 E CB -0.147 29.669 29.700 0.194 0.000 1.424 136 E HN 0.448 nan 8.360 nan 0.000 0.485 137 F N 0.173 120.214 119.950 0.151 0.000 1.985 137 F HA 0.227 4.754 4.527 -0.000 0.000 0.215 137 F C 0.882 176.637 175.800 -0.075 0.000 1.274 137 F CA -0.398 57.639 58.000 0.061 0.000 1.258 137 F CB -0.084 39.032 39.000 0.193 0.000 1.952 137 F HN 0.014 nan 8.300 nan 0.000 0.131 138 M N 1.669 120.549 119.600 -1.201 0.000 2.834 138 M HA 0.130 4.610 4.480 0.000 0.000 0.208 138 M C -1.146 174.935 176.300 -0.366 0.000 1.062 138 M CA 0.708 55.345 55.300 -1.105 0.000 1.049 138 M CB -1.476 30.592 32.600 -0.887 0.000 1.768 138 M HN 0.305 nan 8.290 nan 0.000 0.506 139 F N -1.115 118.746 119.950 -0.148 0.000 2.160 139 F HA -0.300 4.227 4.527 0.000 0.000 0.416 139 F C 0.324 176.121 175.800 -0.006 0.000 1.174 139 F CA 0.229 58.211 58.000 -0.029 0.000 1.373 139 F CB -1.566 37.425 39.000 -0.014 0.000 2.115 139 F HN 0.252 nan 8.300 nan 0.000 0.747 140 T N -0.451 114.237 114.554 0.224 0.000 4.255 140 T HA -0.002 4.348 4.350 0.000 0.000 0.316 140 T C 0.635 175.405 174.700 0.117 0.000 0.884 140 T CA 0.265 62.437 62.100 0.120 0.000 0.826 140 T CB -0.246 68.661 68.868 0.064 0.000 1.094 140 T HN 0.721 nan 8.240 nan 0.000 0.665 141 N N 1.110 119.920 118.700 0.183 0.000 2.368 141 N HA 0.102 4.842 4.740 0.000 0.000 0.178 141 N C 0.375 176.031 175.510 0.243 0.000 1.076 141 N CA -0.290 52.874 53.050 0.190 0.000 0.889 141 N CB 0.284 38.892 38.487 0.202 0.000 1.040 141 N HN 0.234 nan 8.380 nan 0.000 0.463 142 K N 0.499 121.045 120.400 0.243 0.000 2.166 142 K HA 0.461 4.781 4.320 0.000 0.000 0.245 142 K C -1.252 175.605 176.600 0.428 0.000 0.967 142 K CA -1.004 55.450 56.287 0.278 0.000 0.863 142 K CB 1.486 34.044 32.500 0.097 0.000 1.107 142 K HN 0.253 nan 8.250 nan 0.000 0.436 143 F N -1.490 118.515 119.950 0.092 0.000 3.719 143 F HA 0.256 4.783 4.527 0.000 0.000 0.371 143 F C -0.921 174.760 175.800 -0.199 0.000 1.007 143 F CA -1.164 56.869 58.000 0.056 0.000 1.585 143 F CB 0.246 39.369 39.000 0.205 0.000 2.064 143 F HN 0.353 nan 8.300 nan 0.000 0.853 144 K N 2.418 122.554 120.400 -0.440 0.000 2.370 144 K HA 0.492 4.812 4.320 0.000 0.000 0.263 144 K C -0.030 176.000 176.600 -0.951 0.000 0.983 144 K CA 0.807 56.656 56.287 -0.730 0.000 0.873 144 K CB 0.254 32.600 32.500 -0.256 0.000 0.979 144 K HN 0.914 nan 8.250 nan 0.000 0.529 145 A N 1.921 124.258 122.820 -0.805 0.000 2.599 145 A HA 0.218 4.538 4.320 0.000 0.000 0.300 145 A C -0.901 176.497 177.584 -0.311 0.000 1.151 145 A CA -0.706 51.002 52.037 -0.548 0.000 0.883 145 A CB 0.513 19.150 19.000 -0.606 0.000 1.480 145 A HN 0.645 nan 8.150 nan 0.000 0.401 146 R N 0.429 120.767 120.500 -0.270 0.000 2.523 146 R HA 0.285 4.625 4.340 0.000 0.000 0.281 146 R C 0.249 176.411 176.300 -0.230 0.000 0.969 146 R CA 1.522 57.451 56.100 -0.286 0.000 1.093 146 R CB 0.237 30.276 30.300 -0.437 0.000 0.917 146 R HN 1.196 nan 8.270 nan 0.000 0.408 147 V N 1.018 120.851 119.914 -0.134 0.000 3.188 147 V HA 0.479 4.599 4.120 0.000 0.000 0.305 147 V C -0.623 175.487 176.094 0.027 0.000 1.232 147 V CA -1.435 60.823 62.300 -0.071 0.000 1.043 147 V CB 1.955 33.776 31.823 -0.004 0.000 1.068 147 V HN 0.590 nan 8.190 nan 0.000 0.439 148 M N 1.878 121.492 119.600 0.025 0.000 2.217 148 M HA 0.494 4.974 4.480 0.000 0.000 0.352 148 M C 0.222 176.582 176.300 0.100 0.000 1.376 148 M CA 0.411 55.758 55.300 0.078 0.000 1.107 148 M CB 0.898 33.509 32.600 0.019 0.000 1.723 148 M HN 0.741 nan 8.290 nan 0.000 0.461 149 V N 2.180 122.157 119.914 0.104 0.000 3.426 149 V HA 0.374 4.494 4.120 0.000 0.000 0.279 149 V C -0.366 175.761 176.094 0.056 0.000 1.544 149 V CA 0.534 62.898 62.300 0.106 0.000 1.017 149 V CB 0.782 32.691 31.823 0.143 0.000 0.821 149 V HN 0.824 nan 8.190 nan 0.000 0.432 150 S N 0.395 116.114 115.700 0.031 0.000 2.543 150 S HA 0.608 5.078 4.470 0.000 0.000 0.271 150 S C -0.607 173.988 174.600 -0.007 0.000 1.148 150 S CA -0.617 57.587 58.200 0.007 0.000 0.914 150 S CB 1.586 64.779 63.200 -0.012 0.000 1.096 150 S HN 0.359 nan 8.310 nan 0.000 0.471 151 R N 4.853 125.351 120.500 -0.004 0.000 2.522 151 R HA 0.378 4.718 4.340 0.000 0.000 0.314 151 R C -0.717 175.580 176.300 -0.006 0.000 1.178 151 R CA -0.063 56.032 56.100 -0.008 0.000 1.294 151 R CB -0.274 30.025 30.300 -0.002 0.000 1.345 151 R HN 0.662 nan 8.270 nan 0.000 0.710 152 L N 0.170 121.387 121.223 -0.010 0.000 2.749 152 L HA 0.417 4.757 4.340 0.000 0.000 0.242 152 L C -1.785 175.080 176.870 -0.009 0.000 1.103 152 L CA -0.177 54.660 54.840 -0.005 0.000 0.906 152 L CB 0.839 42.897 42.059 -0.002 0.000 1.228 152 L HN 0.364 nan 8.230 nan 0.000 0.517 153 P HA 0.535 nan 4.420 nan 0.000 0.310 153 P C -1.145 176.145 177.300 -0.018 0.000 0.843 153 P CA -0.255 62.837 63.100 -0.013 0.000 0.923 153 P CB 2.493 34.186 31.700 -0.012 0.000 1.239 154 T N -2.004 112.541 114.554 -0.015 0.000 3.053 154 T HA 0.070 4.420 4.350 0.000 0.000 0.318 154 T C 0.320 175.013 174.700 -0.012 0.000 1.714 154 T CA -0.193 61.897 62.100 -0.017 0.000 0.996 154 T CB -0.333 68.522 68.868 -0.021 0.000 2.049 154 T HN 0.585 nan 8.240 nan 0.000 0.543 155 K N 1.200 121.593 120.400 -0.013 0.000 1.975 155 K HA -0.005 4.315 4.320 0.000 0.000 0.217 155 K C 1.116 177.711 176.600 -0.008 0.000 1.037 155 K CA 1.625 57.906 56.287 -0.010 0.000 0.971 155 K CB -0.373 32.120 32.500 -0.011 0.000 0.749 155 K HN 0.686 nan 8.250 nan 0.000 0.444 156 D N 1.001 121.396 120.400 -0.009 0.000 2.130 156 D HA 0.029 4.669 4.640 0.000 0.000 0.292 156 D C 0.190 176.486 176.300 -0.006 0.000 1.146 156 D CA 0.216 54.212 54.000 -0.007 0.000 0.883 156 D CB -0.293 40.502 40.800 -0.007 0.000 0.936 156 D HN 0.044 nan 8.370 nan 0.000 0.298 157 N N -0.064 118.632 118.700 -0.006 0.000 2.542 157 N HA 0.284 5.024 4.740 0.000 0.000 0.288 157 N C -0.528 174.979 175.510 -0.006 0.000 1.115 157 N CA -0.297 52.749 53.050 -0.006 0.000 0.924 157 N CB 3.057 41.542 38.487 -0.003 0.000 1.526 157 N HN 0.347 nan 8.380 nan 0.000 0.515 158 Q N -0.253 119.542 119.800 -0.008 0.000 2.351 158 Q HA 0.293 4.633 4.340 0.000 0.000 0.357 158 Q C -1.618 174.374 176.000 -0.013 0.000 0.576 158 Q CA -0.412 55.386 55.803 -0.009 0.000 1.098 158 Q CB 1.237 29.968 28.738 -0.011 0.000 1.031 158 Q HN 0.303 nan 8.270 nan 0.000 0.458 159 V N -0.541 119.362 119.914 -0.018 0.000 2.888 159 V HA 0.551 4.671 4.120 0.000 0.000 0.309 159 V C -0.972 175.098 176.094 -0.041 0.000 1.114 159 V CA -0.703 61.582 62.300 -0.024 0.000 0.940 159 V CB 1.839 33.652 31.823 -0.017 0.000 1.021 159 V HN 0.694 nan 8.190 nan 0.000 0.426 160 E N 3.051 123.218 120.200 -0.055 0.000 2.561 160 E HA 0.476 4.826 4.350 0.000 0.000 0.225 160 E C -0.953 175.567 176.600 -0.134 0.000 1.035 160 E CA -0.485 55.863 56.400 -0.086 0.000 0.904 160 E CB 0.840 30.491 29.700 -0.081 0.000 1.291 160 E HN 0.677 nan 8.360 nan 0.000 0.444 161 L N 3.886 125.025 121.223 -0.140 0.000 2.477 161 L HA 0.165 4.505 4.340 0.000 0.000 0.272 161 L C 0.017 176.581 176.870 -0.510 0.000 1.157 161 L CA 0.353 55.065 54.840 -0.213 0.000 0.889 161 L CB -0.187 41.826 42.059 -0.075 0.000 1.158 161 L HN 0.277 nan 8.230 nan 0.000 0.473 162 K N 3.130 122.983 120.400 -0.912 0.000 2.562 162 K HA 0.723 5.043 4.320 0.000 0.000 0.267 162 K C -1.744 174.063 176.600 -1.322 0.000 0.938 162 K CA -0.884 54.734 56.287 -1.115 0.000 0.840 162 K CB 1.460 33.682 32.500 -0.464 0.000 1.390 162 K HN 0.336 nan 8.250 nan 0.000 0.428 163 Y N -1.176 119.053 120.300 -0.118 0.000 2.521 163 Y HA 0.508 5.058 4.550 -0.000 0.000 0.326 163 Y C -0.901 174.896 175.900 -0.172 0.000 1.176 163 Y CA -1.031 56.987 58.100 -0.136 0.000 1.079 163 Y CB 1.395 39.747 38.460 -0.180 0.000 1.341 163 Y HN 0.852 nan 8.280 nan 0.000 0.456 164 E N 1.473 121.681 120.200 0.014 0.000 2.299 164 E HA 0.542 4.892 4.350 0.000 0.000 0.260 164 E C -1.229 175.361 176.600 -0.016 0.000 0.944 164 E CA -0.870 55.519 56.400 -0.019 0.000 0.815 164 E CB 1.561 31.303 29.700 0.070 0.000 1.252 164 E HN 0.618 nan 8.360 nan 0.000 0.418 165 W N 0.636 121.927 121.300 -0.015 0.000 1.992 165 W HA 0.426 5.086 4.660 0.000 0.000 0.360 165 W C -0.304 176.172 176.519 -0.071 0.000 1.369 165 W CA -0.156 57.149 57.345 -0.068 0.000 1.403 165 W CB 0.362 29.778 29.460 -0.072 0.000 1.215 165 W HN 0.116 nan 8.180 nan 0.000 0.643 166 V N 0.032 120.023 119.914 0.128 0.000 3.147 166 V HA 0.146 4.266 4.120 0.000 0.000 0.299 166 V C -0.815 175.267 176.094 -0.020 0.000 1.302 166 V CA -1.355 60.960 62.300 0.024 0.000 1.015 166 V CB 2.155 33.913 31.823 -0.109 0.000 1.086 166 V HN 0.472 nan 8.190 nan 0.000 0.437 167 E N 2.052 122.294 120.200 0.070 0.000 2.249 167 E HA 0.521 4.871 4.350 0.000 0.000 0.280 167 E C -1.418 175.386 176.600 0.341 0.000 1.016 167 E CA -0.235 56.224 56.400 0.099 0.000 0.830 167 E CB 1.301 31.041 29.700 0.067 0.000 1.081 167 E HN 0.370 nan 8.360 nan 0.000 0.395 168 F N 0.294 120.203 119.950 -0.068 0.000 2.671 168 F HA 0.540 5.067 4.527 0.000 0.000 0.373 168 F C 0.643 176.457 175.800 0.023 0.000 1.122 168 F CA -0.658 57.311 58.000 -0.052 0.000 1.082 168 F CB 1.771 40.686 39.000 -0.141 0.000 1.399 168 F HN 0.453 nan 8.300 nan 0.000 0.509 169 T N -0.424 114.238 114.554 0.181 0.000 2.775 169 T HA 0.630 4.980 4.350 0.000 0.000 0.320 169 T C -2.006 172.772 174.700 0.130 0.000 1.597 169 T CA -0.729 61.458 62.100 0.144 0.000 1.022 169 T CB 1.416 70.334 68.868 0.084 0.000 1.485 169 T HN 0.406 nan 8.240 nan 0.000 0.494 170 L N 0.748 122.054 121.223 0.139 0.000 2.251 170 L HA 0.877 5.217 4.340 0.000 0.000 0.244 170 L C -2.234 174.718 176.870 0.137 0.000 1.095 170 L CA -1.744 53.173 54.840 0.129 0.000 0.910 170 L CB 1.487 43.629 42.059 0.139 0.000 1.516 170 L HN 0.856 nan 8.230 nan 0.000 0.429 171 P HA 0.458 nan 4.420 nan 0.000 0.295 171 P C -0.949 176.458 177.300 0.179 0.000 1.319 171 P CA -0.623 62.591 63.100 0.190 0.000 0.940 171 P CB 1.741 33.600 31.700 0.264 0.000 1.192 172 E N 0.111 120.372 120.200 0.102 0.000 2.369 172 E HA 0.467 4.817 4.350 0.000 0.000 0.255 172 E C 0.098 176.685 176.600 -0.022 0.000 1.172 172 E CA 0.132 56.578 56.400 0.077 0.000 0.932 172 E CB 0.270 30.009 29.700 0.064 0.000 1.040 172 E HN 0.804 nan 8.360 nan 0.000 0.454 173 G N 1.642 110.425 108.800 -0.028 0.000 2.541 173 G HA2 -0.194 3.766 3.960 0.000 0.000 0.686 173 G HA3 -0.194 3.766 3.960 0.000 0.000 0.686 173 G C -0.016 174.788 174.900 -0.160 0.000 1.286 173 G CA -0.183 44.829 45.100 -0.147 0.000 0.894 173 G HN 0.615 nan 8.290 nan 0.000 0.575 174 N N -1.109 117.479 118.700 -0.187 0.000 2.094 174 N HA 0.300 5.040 4.740 0.000 0.000 0.182 174 N C 0.079 175.585 175.510 -0.007 0.000 1.083 174 N CA 1.747 54.741 53.050 -0.092 0.000 0.931 174 N CB -0.150 38.295 38.487 -0.069 0.000 1.056 174 N HN 0.829 nan 8.380 nan 0.000 0.454 175 Y N -2.219 118.077 120.300 -0.006 0.000 2.882 175 Y HA -0.165 4.385 4.550 0.000 0.000 0.381 175 Y C 0.102 176.000 175.900 -0.003 0.000 1.046 175 Y CA -0.669 57.432 58.100 0.000 0.000 2.003 175 Y CB -0.836 37.623 38.460 -0.000 0.000 1.675 175 Y HN 0.367 nan 8.280 nan 0.000 0.672 176 S N 0.747 116.580 115.700 0.223 0.000 2.623 176 S HA 0.485 4.955 4.470 0.000 0.000 0.287 176 S C 1.107 175.743 174.600 0.061 0.000 1.123 176 S CA 0.294 58.559 58.200 0.108 0.000 1.016 176 S CB 1.124 64.380 63.200 0.093 0.000 1.233 176 S HN 0.762 nan 8.310 nan 0.000 0.512 177 E N -0.118 120.101 120.200 0.031 0.000 2.515 177 E HA 0.052 4.402 4.350 0.000 0.000 0.201 177 E C 0.225 176.821 176.600 -0.006 0.000 1.071 177 E CA 0.911 57.310 56.400 -0.001 0.000 0.880 177 E CB -0.603 29.094 29.700 -0.004 0.000 0.828 177 E HN 0.593 nan 8.360 nan 0.000 0.540 178 T N -2.523 112.045 114.554 0.023 0.000 2.916 178 T HA 0.488 4.838 4.350 0.000 0.000 0.298 178 T C 0.398 175.124 174.700 0.045 0.000 1.031 178 T CA -0.711 61.410 62.100 0.036 0.000 0.993 178 T CB 1.704 70.630 68.868 0.097 0.000 1.045 178 T HN 0.043 nan 8.240 nan 0.000 0.454 179 M N -0.061 119.523 119.600 -0.028 0.000 3.046 179 M HA -0.204 4.276 4.480 0.000 0.000 0.221 179 M C 0.850 176.614 176.300 -0.894 0.000 0.559 179 M CA 1.538 56.755 55.300 -0.139 0.000 0.844 179 M CB -2.330 30.386 32.600 0.195 0.000 3.005 179 M HN 0.902 nan 8.290 nan 0.000 0.304 180 T N -1.372 112.782 114.554 -0.667 0.000 3.042 180 T HA 0.308 4.658 4.350 0.000 0.000 0.245 180 T C 1.553 176.006 174.700 -0.412 0.000 1.029 180 T CA 0.921 62.612 62.100 -0.681 0.000 1.120 180 T CB 0.277 68.974 68.868 -0.285 0.000 0.917 180 T HN 0.521 nan 8.240 nan 0.000 0.467 181 I N 0.848 121.231 120.570 -0.311 0.000 3.728 181 I HA 0.152 4.322 4.170 0.000 0.000 0.307 181 I C 1.804 177.754 176.117 -0.279 0.000 1.276 181 I CA 0.601 61.741 61.300 -0.267 0.000 1.285 181 I CB -0.024 37.866 38.000 -0.184 0.000 1.038 181 I HN 0.167 nan 8.210 nan 0.000 0.445 182 D N 0.817 121.015 120.400 -0.338 0.000 2.490 182 D HA 0.075 4.715 4.640 0.000 0.000 0.244 182 D C 1.820 177.845 176.300 -0.459 0.000 0.979 182 D CA 0.396 54.105 54.000 -0.485 0.000 0.924 182 D CB 0.655 40.925 40.800 -0.883 0.000 1.075 182 D HN 0.109 nan 8.370 nan 0.000 0.488 183 L N 1.564 122.590 121.223 -0.329 0.000 2.737 183 L HA 0.073 4.413 4.340 0.000 0.000 0.246 183 L C 1.696 178.494 176.870 -0.120 0.000 1.153 183 L CA 0.316 55.077 54.840 -0.131 0.000 0.920 183 L CB -0.252 41.830 42.059 0.038 0.000 1.090 183 L HN 0.132 nan 8.230 nan 0.000 0.430 184 M N -1.216 118.279 119.600 -0.175 0.000 2.552 184 M HA 0.002 4.482 4.480 0.000 0.000 0.264 184 M C 1.329 177.573 176.300 -0.093 0.000 1.159 184 M CA 0.694 55.917 55.300 -0.129 0.000 1.176 184 M CB 0.331 32.799 32.600 -0.221 0.000 1.327 184 M HN 0.157 nan 8.290 nan 0.000 0.481 185 N N 0.613 119.248 118.700 -0.107 0.000 2.322 185 N HA 0.006 4.746 4.740 0.000 0.000 0.194 185 N C 0.221 175.739 175.510 0.013 0.000 1.126 185 N CA 0.431 53.489 53.050 0.013 0.000 0.845 185 N CB -0.035 38.481 38.487 0.048 0.000 0.976 185 N HN 0.241 nan 8.380 nan 0.000 0.475 186 N N 0.136 118.809 118.700 -0.046 0.000 2.273 186 N HA 0.229 4.969 4.740 0.000 0.000 0.231 186 N C 0.445 175.941 175.510 -0.023 0.000 1.134 186 N CA -0.148 52.895 53.050 -0.012 0.000 0.856 186 N CB 0.417 38.890 38.487 -0.023 0.000 1.068 186 N HN 0.091 nan 8.380 nan 0.000 0.510 187 A N -0.464 122.322 122.820 -0.057 0.000 2.048 187 A HA 0.206 4.526 4.320 0.000 0.000 0.197 187 A C 1.010 178.456 177.584 -0.231 0.000 1.486 187 A CA -0.038 51.891 52.037 -0.180 0.000 1.029 187 A CB -0.137 18.704 19.000 -0.265 0.000 1.101 187 A HN 0.232 nan 8.150 nan 0.000 0.470 188 I N -2.945 117.600 120.570 -0.043 0.000 3.826 188 I HA 0.431 4.601 4.170 0.000 0.000 0.319 188 I C 0.448 176.640 176.117 0.124 0.000 1.394 188 I CA 0.448 61.800 61.300 0.087 0.000 1.197 188 I CB 0.849 39.020 38.000 0.284 0.000 1.096 188 I HN -0.099 nan 8.210 nan 0.000 0.409 189 V N -0.162 119.821 119.914 0.115 0.000 3.432 189 V HA 0.208 4.328 4.120 0.000 0.000 0.290 189 V C 1.479 177.703 176.094 0.217 0.000 1.591 189 V CA 0.144 62.558 62.300 0.190 0.000 1.069 189 V CB 0.439 32.401 31.823 0.233 0.000 0.892 189 V HN 0.479 nan 8.190 nan 0.000 0.436 190 E N -0.425 119.856 120.200 0.135 0.000 2.479 190 E HA 0.036 4.386 4.350 0.000 0.000 0.193 190 E C 0.333 177.036 176.600 0.173 0.000 1.049 190 E CA -0.021 56.447 56.400 0.113 0.000 0.870 190 E CB 0.167 29.888 29.700 0.034 0.000 0.944 190 E HN 0.625 nan 8.360 nan 0.000 0.492 191 H N -0.505 118.625 119.070 0.100 0.000 2.498 191 H HA 0.089 4.645 4.556 0.000 0.000 0.239 191 H C -1.065 174.384 175.328 0.202 0.000 1.586 191 H CA 0.044 56.162 56.048 0.116 0.000 1.164 191 H CB -0.163 29.669 29.762 0.116 0.000 1.597 191 H HN 0.120 nan 8.280 nan 0.000 0.516 192 Y N 0.811 121.141 120.300 0.048 0.000 3.154 192 Y HA 0.184 4.734 4.550 -0.000 0.000 0.278 192 Y C -0.851 175.061 175.900 0.020 0.000 1.049 192 Y CA -0.304 57.818 58.100 0.037 0.000 1.287 192 Y CB -0.101 38.402 38.460 0.071 0.000 1.298 192 Y HN 0.386 nan 8.280 nan 0.000 0.620 193 L N -0.406 120.755 121.223 -0.103 0.000 3.857 193 L HA 0.233 4.573 4.340 0.000 0.000 0.369 193 L C 1.373 178.188 176.870 -0.092 0.000 1.105 193 L CA 0.335 55.079 54.840 -0.160 0.000 1.360 193 L CB 0.623 42.601 42.059 -0.135 0.000 1.813 193 L HN 0.008 nan 8.230 nan 0.000 0.630 194 K N 0.196 120.548 120.400 -0.081 0.000 2.363 194 K HA 0.263 4.583 4.320 0.000 0.000 0.215 194 K C 0.571 177.076 176.600 -0.159 0.000 1.179 194 K CA 0.875 57.103 56.287 -0.098 0.000 0.856 194 K CB 1.080 33.534 32.500 -0.076 0.000 1.371 194 K HN -0.033 nan 8.250 nan 0.000 0.455 195 V N 0.833 120.555 119.914 -0.320 0.000 2.592 195 V HA 0.408 4.528 4.120 0.000 0.000 0.278 195 V C 0.006 175.975 176.094 -0.208 0.000 1.087 195 V CA -0.020 62.070 62.300 -0.350 0.000 1.282 195 V CB 0.831 32.285 31.823 -0.614 0.000 1.543 195 V HN 0.601 nan 8.190 nan 0.000 0.606 196 G N 2.044 110.814 108.800 -0.050 0.000 4.398 196 G HA2 0.033 3.993 3.960 0.000 0.000 0.224 196 G HA3 0.033 3.993 3.960 0.000 0.000 0.224 196 G C 0.209 175.227 174.900 0.196 0.000 0.991 196 G CA 0.233 45.376 45.100 0.072 0.000 1.262 196 G HN 0.555 nan 8.290 nan 0.000 0.704 197 R N -0.563 120.002 120.500 0.108 0.000 2.610 197 R HA 0.225 4.565 4.340 0.000 0.000 0.171 197 R C 1.971 178.297 176.300 0.043 0.000 0.892 197 R CA 1.199 57.358 56.100 0.098 0.000 1.086 197 R CB -0.540 29.666 30.300 -0.157 0.000 1.320 197 R HN 0.155 nan 8.270 nan 0.000 0.582 198 Q N 0.989 120.787 119.800 -0.003 0.000 2.290 198 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 198 Q C 0.774 176.782 176.000 0.014 0.000 0.991 198 Q CA 1.746 57.546 55.803 -0.005 0.000 0.893 198 Q CB -0.303 28.425 28.738 -0.016 0.000 0.913 198 Q HN 0.455 nan 8.270 nan 0.000 0.428 199 N N -0.343 118.373 118.700 0.027 0.000 2.218 199 N HA 0.115 4.855 4.740 0.000 0.000 0.231 199 N C 0.619 176.156 175.510 0.044 0.000 1.036 199 N CA 1.251 54.318 53.050 0.028 0.000 1.139 199 N CB 0.188 38.688 38.487 0.023 0.000 1.456 199 N HN 0.234 nan 8.380 nan 0.000 0.608 200 G N 0.611 109.443 108.800 0.053 0.000 4.341 200 G HA2 0.344 4.304 3.960 0.000 0.000 0.252 200 G HA3 0.344 4.304 3.960 0.000 0.000 0.252 200 G C -1.398 173.533 174.900 0.053 0.000 2.181 200 G CA -0.270 44.865 45.100 0.059 0.000 0.602 200 G HN 0.146 nan 8.290 nan 0.000 0.346 201 V N 3.318 123.276 119.914 0.075 0.000 2.235 201 V HA 0.322 4.442 4.120 0.000 0.000 0.266 201 V C 1.074 177.149 176.094 -0.033 0.000 1.055 201 V CA -0.506 61.814 62.300 0.032 0.000 0.844 201 V CB 0.523 32.375 31.823 0.048 0.000 1.097 201 V HN 0.583 nan 8.190 nan 0.000 0.453 202 L N 2.242 123.442 121.223 -0.040 0.000 2.456 202 L HA -0.023 4.317 4.340 0.000 0.000 0.291 202 L C 1.627 178.358 176.870 -0.232 0.000 1.299 202 L CA 0.746 55.530 54.840 -0.094 0.000 0.822 202 L CB 0.440 42.475 42.059 -0.040 0.000 1.070 202 L HN 0.603 nan 8.230 nan 0.000 0.576 203 E N -0.619 119.441 120.200 -0.232 0.000 2.452 203 E HA -0.039 4.311 4.350 0.000 0.000 0.197 203 E C 1.830 178.343 176.600 -0.145 0.000 1.022 203 E CA 0.483 56.725 56.400 -0.263 0.000 0.890 203 E CB 0.368 29.936 29.700 -0.219 0.000 0.918 203 E HN 0.627 nan 8.360 nan 0.000 0.496 204 S N 1.818 117.465 115.700 -0.089 0.000 2.365 204 S HA -0.147 4.323 4.470 0.000 0.000 0.221 204 S C 0.885 175.484 174.600 -0.001 0.000 1.037 204 S CA 1.264 59.440 58.200 -0.040 0.000 1.060 204 S CB -0.194 62.998 63.200 -0.014 0.000 0.974 204 S HN 0.257 nan 8.310 nan 0.000 0.427 205 D N 0.983 121.378 120.400 -0.009 0.000 2.772 205 D HA 0.417 5.057 4.640 0.000 0.000 0.273 205 D C 0.117 176.388 176.300 -0.048 0.000 1.233 205 D CA -0.096 53.906 54.000 0.003 0.000 0.984 205 D CB 0.247 41.044 40.800 -0.005 0.000 1.000 205 D HN 0.266 nan 8.370 nan 0.000 0.514 206 I N -0.065 120.471 120.570 -0.057 0.000 3.080 206 I HA 0.136 4.306 4.170 0.000 0.000 0.213 206 I C 1.570 177.640 176.117 -0.078 0.000 1.298 206 I CA -0.036 61.206 61.300 -0.096 0.000 0.726 206 I CB 0.522 38.448 38.000 -0.124 0.000 1.751 206 I HN 0.169 nan 8.210 nan 0.000 0.957 207 G N 0.111 108.879 108.800 -0.054 0.000 2.735 207 G HA2 0.366 4.327 3.960 0.000 0.000 0.192 207 G HA3 0.366 4.327 3.960 0.000 0.000 0.192 207 G C 0.047 174.906 174.900 -0.070 0.000 1.547 207 G CA 0.260 45.335 45.100 -0.041 0.000 1.080 207 G HN 0.662 nan 8.290 nan 0.000 0.569 208 V N -3.193 116.696 119.914 -0.042 0.000 3.709 208 V HA 0.805 4.925 4.120 0.000 0.000 0.276 208 V C -0.066 175.998 176.094 -0.051 0.000 0.967 208 V CA -0.599 61.638 62.300 -0.105 0.000 0.944 208 V CB 1.225 32.974 31.823 -0.124 0.000 1.243 208 V HN 0.630 nan 8.190 nan 0.000 0.413 209 K N -0.075 120.211 120.400 -0.189 0.000 2.663 209 K HA 0.343 4.663 4.320 0.000 0.000 0.267 209 K C -2.410 174.088 176.600 -0.170 0.000 1.004 209 K CA -0.216 56.056 56.287 -0.026 0.000 0.947 209 K CB 1.375 33.881 32.500 0.010 0.000 1.372 209 K HN 0.670 nan 8.250 nan 0.000 0.411 210 F N 2.986 122.963 119.950 0.046 0.000 2.460 210 F HA 0.331 4.858 4.527 0.000 0.000 0.341 210 F C 0.724 176.524 175.800 0.001 0.000 1.130 210 F CA -1.107 56.917 58.000 0.040 0.000 0.962 210 F CB 1.223 40.264 39.000 0.070 0.000 1.171 210 F HN 0.487 nan 8.300 nan 0.000 0.436 211 D N -0.438 120.039 120.400 0.127 0.000 2.723 211 D HA 0.711 5.351 4.640 0.000 0.000 0.247 211 D C -0.314 176.004 176.300 0.030 0.000 1.134 211 D CA -0.619 53.410 54.000 0.048 0.000 1.099 211 D CB 1.678 42.464 40.800 -0.024 0.000 1.287 211 D HN 0.331 nan 8.370 nan 0.000 0.634 212 T N -2.932 111.621 114.554 -0.002 0.000 4.076 212 T HA 0.482 4.832 4.350 0.000 0.000 0.222 212 T C -0.364 174.318 174.700 -0.030 0.000 1.008 212 T CA -0.882 61.214 62.100 -0.007 0.000 1.486 212 T CB -0.359 68.501 68.868 -0.014 0.000 0.828 212 T HN 0.540 nan 8.240 nan 0.000 0.625 213 R N 0.607 121.097 120.500 -0.017 0.000 3.132 213 R HA 0.590 4.930 4.340 0.000 0.000 0.257 213 R C -1.227 175.138 176.300 0.108 0.000 1.203 213 R CA -1.146 54.964 56.100 0.016 0.000 1.008 213 R CB 0.705 31.040 30.300 0.057 0.000 1.378 213 R HN 0.210 nan 8.270 nan 0.000 0.448 214 N N 0.385 119.242 118.700 0.262 0.000 2.296 214 N HA 0.355 5.095 4.740 0.000 0.000 0.294 214 N C -1.618 174.076 175.510 0.308 0.000 1.033 214 N CA -0.242 52.945 53.050 0.228 0.000 0.839 214 N CB 1.441 40.061 38.487 0.222 0.000 1.395 214 N HN 0.227 nan 8.380 nan 0.000 0.479 215 F N 2.556 122.444 119.950 -0.104 0.000 2.334 215 F HA 0.389 4.916 4.527 0.000 0.000 0.343 215 F C 0.921 176.544 175.800 -0.296 0.000 1.136 215 F CA -0.410 57.466 58.000 -0.206 0.000 1.237 215 F CB -0.063 38.820 39.000 -0.194 0.000 1.525 215 F HN 0.631 nan 8.300 nan 0.000 0.528 216 R N 1.094 121.394 120.500 -0.333 0.000 2.464 216 R HA 0.004 4.344 4.340 0.000 0.000 0.269 216 R C 0.337 176.182 176.300 -0.759 0.000 0.557 216 R CA 0.084 55.633 56.100 -0.917 0.000 0.924 216 R CB -1.018 28.453 30.300 -1.383 0.000 1.387 216 R HN 0.525 nan 8.270 nan 0.000 0.563 217 L N -0.814 120.316 121.223 -0.154 0.000 1.982 217 L HA 0.192 4.532 4.340 0.000 0.000 0.206 217 L C 1.091 178.073 176.870 0.187 0.000 1.078 217 L CA 2.128 57.032 54.840 0.107 0.000 0.749 217 L CB -0.091 42.033 42.059 0.108 0.000 0.894 217 L HN 0.381 nan 8.230 nan 0.000 0.436 218 G N -0.337 108.575 108.800 0.188 0.000 3.039 218 G HA2 0.464 4.424 3.960 0.000 0.000 0.329 218 G HA3 0.464 4.424 3.960 0.000 0.000 0.329 218 G C -0.696 174.393 174.900 0.315 0.000 1.361 218 G CA -0.442 44.816 45.100 0.264 0.000 1.088 218 G HN 0.216 nan 8.290 nan 0.000 0.501 219 F N -0.685 119.240 119.950 -0.042 0.000 2.671 219 F HA 0.752 5.279 4.527 0.000 0.000 0.373 219 F C -0.653 175.107 175.800 -0.068 0.000 1.122 219 F CA -1.555 56.402 58.000 -0.073 0.000 1.082 219 F CB 1.863 40.810 39.000 -0.089 0.000 1.399 219 F HN 0.031 nan 8.300 nan 0.000 0.509 220 D N 0.775 121.096 120.400 -0.132 0.000 2.795 220 D HA 0.346 4.986 4.640 0.000 0.000 0.335 220 D C -2.549 173.581 176.300 -0.283 0.000 1.262 220 D CA -1.485 52.380 54.000 -0.226 0.000 0.885 220 D CB 0.138 40.862 40.800 -0.126 0.000 1.047 220 D HN 0.139 nan 8.370 nan 0.000 0.500 221 P HA -0.150 nan 4.420 nan 0.000 0.252 221 P C 0.182 177.375 177.300 -0.178 0.000 1.126 221 P CA 0.500 63.364 63.100 -0.392 0.000 0.777 221 P CB 0.688 32.065 31.700 -0.538 0.000 0.711 222 V N 2.576 122.427 119.914 -0.105 0.000 6.377 222 V HA -0.041 4.079 4.120 0.000 0.000 0.076 222 V C 1.371 177.417 176.094 -0.080 0.000 0.935 222 V CA 1.129 63.383 62.300 -0.077 0.000 0.858 222 V CB 0.286 32.065 31.823 -0.073 0.000 1.380 222 V HN 0.399 nan 8.190 nan 0.000 0.685 223 T N -0.901 113.595 114.554 -0.097 0.000 3.042 223 T HA 0.605 4.955 4.350 0.000 0.000 0.245 223 T C 1.017 175.636 174.700 -0.135 0.000 1.029 223 T CA 0.840 62.846 62.100 -0.156 0.000 1.120 223 T CB 0.517 69.297 68.868 -0.147 0.000 0.917 223 T HN 2.231 nan 8.240 nan 0.000 0.467 224 G N 0.882 109.646 108.800 -0.060 0.000 3.160 224 G HA2 0.350 4.309 3.960 0.000 0.000 0.573 224 G HA3 0.350 4.309 3.960 0.000 0.000 0.573 224 G C -1.379 173.518 174.900 -0.006 0.000 1.286 224 G CA -1.127 43.990 45.100 0.028 0.000 1.151 224 G HN 0.552 nan 8.290 nan 0.000 0.555 225 L N 1.173 122.415 121.223 0.031 0.000 2.545 225 L HA 0.737 5.077 4.340 0.000 0.000 0.258 225 L C 0.072 176.916 176.870 -0.044 0.000 0.942 225 L CA -1.396 53.410 54.840 -0.056 0.000 0.855 225 L CB 2.207 44.192 42.059 -0.123 0.000 1.374 225 L HN 0.433 nan 8.230 nan 0.000 0.411 226 V N 1.223 121.048 119.914 -0.149 0.000 2.769 226 V HA 0.504 4.624 4.120 0.000 0.000 0.312 226 V C 0.502 176.445 176.094 -0.252 0.000 1.058 226 V CA -0.552 61.644 62.300 -0.173 0.000 0.952 226 V CB 1.919 33.565 31.823 -0.295 0.000 1.019 226 V HN 0.915 nan 8.190 nan 0.000 0.445 227 M N 0.318 119.800 119.600 -0.197 0.000 2.251 227 M HA 0.222 4.702 4.480 0.000 0.000 0.308 227 M C -1.079 175.128 176.300 -0.155 0.000 0.967 227 M CA -0.312 54.861 55.300 -0.212 0.000 1.103 227 M CB -0.863 31.605 32.600 -0.220 0.000 1.815 227 M HN 0.392 nan 8.290 nan 0.000 0.623 228 P HA -0.164 nan 4.420 nan 0.000 0.219 228 P C 1.149 178.412 177.300 -0.061 0.000 1.149 228 P CA 2.708 65.772 63.100 -0.059 0.000 0.835 228 P CB -0.071 31.617 31.700 -0.020 0.000 0.778 229 G N -4.191 104.547 108.800 -0.105 0.000 2.367 229 G HA2 -0.051 3.909 3.960 0.000 0.000 0.181 229 G HA3 -0.051 3.909 3.960 0.000 0.000 0.181 229 G C -0.169 174.674 174.900 -0.096 0.000 1.000 229 G CA -0.184 44.867 45.100 -0.081 0.000 0.693 229 G HN 0.340 nan 8.290 nan 0.000 0.480 230 V N 0.805 120.641 119.914 -0.130 0.000 2.769 230 V HA 0.331 4.451 4.120 0.000 0.000 0.247 230 V C 0.151 176.218 176.094 -0.044 0.000 1.794 230 V CA -1.445 60.773 62.300 -0.136 0.000 0.860 230 V CB 0.442 32.293 31.823 0.047 0.000 1.327 230 V HN 0.764 nan 8.190 nan 0.000 0.476 231 Y N 1.024 121.271 120.300 -0.089 0.000 2.117 231 Y HA 0.275 4.825 4.550 0.000 0.000 0.380 231 Y C 1.333 177.224 175.900 -0.015 0.000 1.241 231 Y CA 0.263 58.316 58.100 -0.078 0.000 1.732 231 Y CB -0.678 37.676 38.460 -0.178 0.000 1.453 231 Y HN 0.592 nan 8.280 nan 0.000 0.740 232 T N 0.751 115.445 114.554 0.233 0.000 2.919 232 T HA 0.136 4.486 4.350 0.000 0.000 0.302 232 T C 0.798 175.566 174.700 0.113 0.000 1.031 232 T CA 0.065 62.269 62.100 0.173 0.000 1.127 232 T CB -0.192 68.819 68.868 0.239 0.000 0.952 232 T HN 0.774 nan 8.240 nan 0.000 0.540 233 N N 1.868 120.607 118.700 0.064 0.000 2.414 233 N HA 0.069 4.809 4.740 0.000 0.000 0.177 233 N C -0.183 175.276 175.510 -0.086 0.000 1.062 233 N CA -0.340 52.718 53.050 0.014 0.000 0.890 233 N CB 0.156 38.670 38.487 0.045 0.000 1.070 233 N HN 0.611 nan 8.380 nan 0.000 0.454 234 E N 1.212 121.351 120.200 -0.103 0.000 2.465 234 E HA 0.223 4.573 4.350 0.000 0.000 0.260 234 E C -0.380 175.855 176.600 -0.608 0.000 0.980 234 E CA -0.202 56.076 56.400 -0.203 0.000 0.927 234 E CB 0.637 30.290 29.700 -0.078 0.000 0.934 234 E HN 0.352 nan 8.360 nan 0.000 0.459 235 A N 2.620 125.107 122.820 -0.555 0.000 2.279 235 A HA 0.559 4.879 4.320 0.000 0.000 0.303 235 A C -0.300 176.816 177.584 -0.780 0.000 1.108 235 A CA -0.565 51.031 52.037 -0.736 0.000 0.830 235 A CB 0.207 19.038 19.000 -0.282 0.000 1.106 235 A HN 0.683 nan 8.150 nan 0.000 0.493 236 F N -1.503 118.484 119.950 0.062 0.000 2.570 236 F HA 0.356 4.883 4.527 -0.000 0.000 0.290 236 F C 1.022 176.937 175.800 0.192 0.000 0.910 236 F CA 0.048 58.109 58.000 0.102 0.000 1.119 236 F CB 0.303 39.350 39.000 0.078 0.000 0.922 236 F HN 0.603 nan 8.300 nan 0.000 0.703 237 H N -0.757 118.429 119.070 0.194 0.000 2.950 237 H HA 0.298 4.854 4.556 -0.000 0.000 0.272 237 H C -2.443 172.965 175.328 0.133 0.000 1.495 237 H CA -1.290 54.860 56.048 0.170 0.000 1.183 237 H CB 1.415 31.357 29.762 0.300 0.000 1.867 237 H HN -0.307 nan 8.280 nan 0.000 0.597 238 P HA 0.125 nan 4.420 nan 0.000 0.293 238 P C -0.848 176.582 177.300 0.217 0.000 1.285 238 P CA 0.463 63.673 63.100 0.183 0.000 0.775 238 P CB 0.467 32.271 31.700 0.174 0.000 1.351 239 D N -3.144 117.389 120.400 0.222 0.000 2.808 239 D HA 0.509 5.149 4.640 0.000 0.000 0.294 239 D C -1.768 174.656 176.300 0.207 0.000 1.278 239 D CA -0.305 53.808 54.000 0.190 0.000 0.756 239 D CB 0.832 41.669 40.800 0.062 0.000 1.271 239 D HN 0.110 nan 8.370 nan 0.000 0.425 240 I N 1.434 122.081 120.570 0.129 0.000 2.750 240 I HA 0.344 4.514 4.170 0.000 0.000 0.283 240 I C -1.204 174.880 176.117 -0.056 0.000 1.464 240 I CA -0.364 60.951 61.300 0.024 0.000 1.093 240 I CB 0.852 38.893 38.000 0.068 0.000 1.417 240 I HN 0.404 nan 8.210 nan 0.000 0.424 241 I N 5.766 126.237 120.570 -0.164 0.000 2.934 241 I HA 0.696 4.866 4.170 0.000 0.000 0.306 241 I C -0.704 175.291 176.117 -0.203 0.000 1.110 241 I CA -0.725 60.501 61.300 -0.123 0.000 1.019 241 I CB 2.958 40.935 38.000 -0.039 0.000 1.227 241 I HN 0.442 nan 8.210 nan 0.000 0.434 242 L N 3.232 124.328 121.223 -0.211 0.000 2.630 242 L HA 0.610 4.950 4.340 0.000 0.000 0.249 242 L C -1.341 175.195 176.870 -0.556 0.000 1.130 242 L CA -0.527 54.123 54.840 -0.317 0.000 0.987 242 L CB 1.650 43.571 42.059 -0.231 0.000 1.575 242 L HN 0.354 nan 8.230 nan 0.000 0.386 243 L N -0.662 120.243 121.223 -0.529 0.000 2.301 243 L HA 0.514 4.854 4.340 0.000 0.000 0.249 243 L C -1.963 174.523 176.870 -0.639 0.000 1.069 243 L CA -1.344 53.127 54.840 -0.614 0.000 0.865 243 L CB 2.075 43.815 42.059 -0.532 0.000 1.467 243 L HN 0.265 nan 8.230 nan 0.000 0.419 244 P HA -0.176 nan 4.420 nan 0.000 0.224 244 P C 0.248 177.107 177.300 -0.734 0.000 1.138 244 P CA 1.412 64.178 63.100 -0.556 0.000 0.791 244 P CB -0.194 31.366 31.700 -0.232 0.000 0.750 245 G N -2.348 105.915 108.800 -0.896 0.000 4.300 245 G HA2 0.232 4.191 3.960 0.000 0.000 0.230 245 G HA3 0.232 4.191 3.960 0.000 0.000 0.230 245 G C -0.693 173.704 174.900 -0.838 0.000 3.208 245 G CA -0.035 44.589 45.100 -0.794 0.000 0.792 245 G HN 0.484 nan 8.290 nan 0.000 0.307 246 C N -0.331 118.576 119.300 -0.654 0.000 3.239 246 C HA 1.033 5.493 4.460 0.000 0.000 0.317 246 C C 0.080 174.862 174.990 -0.347 0.000 1.310 246 C CA 0.159 58.860 59.018 -0.529 0.000 1.371 246 C CB 1.498 28.923 27.740 -0.525 0.000 1.714 246 C HN 1.698 nan 8.230 nan 0.000 0.473 247 G N 1.498 110.102 108.800 -0.328 0.000 2.761 247 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 247 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 247 G C -1.096 173.624 174.900 -0.301 0.000 1.416 247 G CA 0.229 45.160 45.100 -0.281 0.000 1.105 247 G HN 2.170 nan 8.290 nan 0.000 0.565 248 V N 0.576 120.294 119.914 -0.327 0.000 2.432 248 V HA 0.732 4.852 4.120 0.000 0.000 0.275 248 V C -0.636 175.119 176.094 -0.565 0.000 1.043 248 V CA -0.700 61.393 62.300 -0.346 0.000 0.925 248 V CB 1.056 32.754 31.823 -0.210 0.000 0.985 248 V HN 0.774 nan 8.190 nan 0.000 0.466 249 D N 4.364 124.493 120.400 -0.452 0.000 2.248 249 D HA 0.451 5.091 4.640 0.000 0.000 0.246 249 D C -0.579 175.478 176.300 -0.404 0.000 1.027 249 D CA -0.990 52.701 54.000 -0.514 0.000 0.853 249 D CB 1.368 42.069 40.800 -0.166 0.000 1.243 249 D HN 0.485 nan 8.370 nan 0.000 0.462 250 F N 0.449 120.445 119.950 0.077 0.000 2.848 250 F HA 0.221 4.748 4.527 -0.000 0.000 0.321 250 F C 1.547 177.431 175.800 0.140 0.000 1.281 250 F CA -0.738 57.341 58.000 0.131 0.000 1.209 250 F CB 0.284 39.351 39.000 0.111 0.000 1.152 250 F HN 0.250 nan 8.300 nan 0.000 0.521 251 T N -2.785 111.886 114.554 0.196 0.000 2.668 251 T HA -0.181 4.169 4.350 0.000 0.000 0.262 251 T C 1.796 176.543 174.700 0.078 0.000 1.045 251 T CA 1.328 63.497 62.100 0.115 0.000 1.152 251 T CB -0.310 68.563 68.868 0.008 0.000 0.864 251 T HN 0.409 nan 8.240 nan 0.000 0.419 252 H N 1.495 120.584 119.070 0.031 0.000 2.321 252 H HA 0.110 4.666 4.556 0.000 0.000 0.300 252 H C 1.548 176.889 175.328 0.022 0.000 1.087 252 H CA 1.495 57.526 56.048 -0.028 0.000 1.319 252 H CB -0.188 29.506 29.762 -0.113 0.000 1.379 252 H HN 0.428 nan 8.280 nan 0.000 0.501 253 S N 0.742 116.576 115.700 0.222 0.000 2.489 253 S HA 0.264 4.734 4.470 0.000 0.000 0.291 253 S C 0.657 175.369 174.600 0.186 0.000 1.151 253 S CA -0.985 57.330 58.200 0.192 0.000 1.082 253 S CB 1.809 65.120 63.200 0.184 0.000 1.019 253 S HN 0.407 nan 8.310 nan 0.000 0.492 254 R N 3.857 124.436 120.500 0.131 0.000 2.823 254 R HA 0.289 4.629 4.340 0.000 0.000 0.250 254 R C 0.431 176.734 176.300 0.005 0.000 1.332 254 R CA -0.069 56.088 56.100 0.096 0.000 1.259 254 R CB -0.579 29.768 30.300 0.079 0.000 1.225 254 R HN 0.573 nan 8.270 nan 0.000 0.545 255 L N 2.208 123.386 121.223 -0.075 0.000 2.697 255 L HA 0.121 4.461 4.340 0.000 0.000 0.239 255 L C -0.651 175.962 176.870 -0.430 0.000 1.430 255 L CA 0.446 55.132 54.840 -0.256 0.000 1.193 255 L CB -0.480 41.353 42.059 -0.377 0.000 1.516 255 L HN 0.448 nan 8.230 nan 0.000 0.439 256 S N 0.347 115.933 115.700 -0.190 0.000 2.080 256 S HA 0.380 4.850 4.470 0.000 0.000 0.162 256 S C 0.287 174.870 174.600 -0.029 0.000 1.618 256 S CA -0.680 57.461 58.200 -0.099 0.000 1.200 256 S CB 0.833 64.137 63.200 0.173 0.000 1.135 256 S HN 0.574 nan 8.310 nan 0.000 0.455 257 N N 0.187 118.837 118.700 -0.082 0.000 2.223 257 N HA 0.109 4.849 4.740 0.000 0.000 0.309 257 N C 0.878 176.355 175.510 -0.054 0.000 0.844 257 N CA -0.052 52.973 53.050 -0.042 0.000 0.672 257 N CB -0.090 38.371 38.487 -0.043 0.000 2.157 257 N HN 0.307 nan 8.380 nan 0.000 0.984 258 L N 0.801 121.966 121.223 -0.096 0.000 2.209 258 L HA 0.370 4.710 4.340 0.000 0.000 0.207 258 L C 1.064 177.899 176.870 -0.059 0.000 1.094 258 L CA 1.379 56.165 54.840 -0.089 0.000 0.790 258 L CB 0.009 41.994 42.059 -0.123 0.000 0.932 258 L HN 0.148 nan 8.230 nan 0.000 0.447 259 L N -1.698 119.497 121.223 -0.047 0.000 2.262 259 L HA 0.425 4.765 4.340 0.000 0.000 0.197 259 L C 1.736 178.685 176.870 0.132 0.000 1.073 259 L CA 0.721 55.592 54.840 0.051 0.000 0.800 259 L CB -0.360 41.752 42.059 0.087 0.000 0.987 259 L HN 0.392 nan 8.230 nan 0.000 0.470 260 G N -0.368 108.523 108.800 0.152 0.000 3.979 260 G HA2 -0.029 3.931 3.960 0.000 0.000 0.113 260 G HA3 -0.029 3.931 3.960 0.000 0.000 0.113 260 G C 0.131 175.259 174.900 0.380 0.000 1.904 260 G CA -0.109 45.154 45.100 0.272 0.000 0.982 260 G HN 0.045 nan 8.290 nan 0.000 0.300 261 I N 1.604 122.503 120.570 0.548 0.000 3.739 261 I HA -0.006 4.164 4.170 0.000 0.000 0.306 261 I C -0.387 176.190 176.117 0.767 0.000 1.232 261 I CA 0.961 62.595 61.300 0.556 0.000 1.554 261 I CB -1.277 36.670 38.000 -0.088 0.000 1.520 261 I HN 0.239 nan 8.210 nan 0.000 0.609 262 R N 5.206 126.059 120.500 0.588 0.000 2.335 262 R HA 0.325 4.665 4.340 0.000 0.000 0.302 262 R C -0.140 176.264 176.300 0.173 0.000 1.147 262 R CA -0.762 55.533 56.100 0.326 0.000 1.111 262 R CB 1.012 31.419 30.300 0.178 0.000 1.122 262 R HN 0.446 nan 8.270 nan 0.000 0.557 263 K N 2.001 122.260 120.400 -0.235 0.000 2.454 263 K HA -0.278 4.042 4.320 0.000 0.000 0.261 263 K C 1.290 177.880 176.600 -0.017 0.000 1.053 263 K CA 0.565 56.643 56.287 -0.348 0.000 1.159 263 K CB 0.386 32.490 32.500 -0.658 0.000 0.786 263 K HN 0.507 nan 8.250 nan 0.000 0.485 264 R N 3.073 123.643 120.500 0.116 0.000 2.119 264 R HA -0.248 4.092 4.340 0.000 0.000 0.246 264 R C 0.659 176.993 176.300 0.058 0.000 1.146 264 R CA 2.006 58.180 56.100 0.122 0.000 0.962 264 R CB 0.121 30.534 30.300 0.188 0.000 0.863 264 R HN 0.690 nan 8.270 nan 0.000 0.442 265 Q N 1.029 120.848 119.800 0.031 0.000 2.523 265 Q HA 0.338 4.678 4.340 0.000 0.000 0.251 265 Q C -2.442 173.561 176.000 0.005 0.000 1.033 265 Q CA -2.330 53.484 55.803 0.019 0.000 0.746 265 Q CB 1.773 30.531 28.738 0.033 0.000 1.189 265 Q HN 0.052 nan 8.270 nan 0.000 0.508 266 P HA 0.158 nan 4.420 nan 0.000 0.268 266 P C -1.445 175.971 177.300 0.192 0.000 1.282 266 P CA 0.473 63.586 63.100 0.022 0.000 0.880 266 P CB -0.335 31.364 31.700 -0.001 0.000 0.971 267 F N 1.838 121.747 119.950 -0.068 0.000 3.587 267 F HA 0.066 4.593 4.527 -0.000 0.000 0.323 267 F C -0.814 174.961 175.800 -0.042 0.000 0.836 267 F CA -0.416 57.558 58.000 -0.044 0.000 1.651 267 F CB 0.246 39.228 39.000 -0.030 0.000 1.880 267 F HN 0.213 nan 8.300 nan 0.000 0.866 268 Q N 5.101 124.823 119.800 -0.129 0.000 3.647 268 Q HA -0.009 4.331 4.340 0.000 0.000 0.129 268 Q C -0.883 175.063 176.000 -0.090 0.000 0.929 268 Q CA 0.323 56.037 55.803 -0.149 0.000 1.367 268 Q CB 0.482 29.168 28.738 -0.088 0.000 1.047 268 Q HN 0.761 nan 8.270 nan 0.000 0.634 269 E N 0.366 120.505 120.200 -0.102 0.000 2.369 269 E HA -0.301 4.049 4.350 0.000 0.000 0.165 269 E C 0.616 177.211 176.600 -0.008 0.000 1.622 269 E CA 0.869 57.232 56.400 -0.062 0.000 0.660 269 E CB -1.948 27.717 29.700 -0.059 0.000 1.085 269 E HN 1.151 nan 8.360 nan 0.000 0.346 270 G N 1.868 110.675 108.800 0.012 0.000 2.620 270 G HA2 -0.354 3.606 3.960 0.000 0.000 0.315 270 G HA3 -0.354 3.606 3.960 0.000 0.000 0.315 270 G C -0.001 175.033 174.900 0.223 0.000 1.179 270 G CA 0.536 45.693 45.100 0.096 0.000 0.971 270 G HN 1.048 nan 8.290 nan 0.000 0.544 271 F N 0.480 120.473 119.950 0.072 0.000 2.831 271 F HA 0.387 4.914 4.527 0.000 0.000 0.310 271 F C -0.444 175.389 175.800 0.055 0.000 0.977 271 F CA -1.002 57.059 58.000 0.103 0.000 1.181 271 F CB 0.712 39.825 39.000 0.189 0.000 1.460 271 F HN 0.545 nan 8.300 nan 0.000 0.723 272 R N 5.567 126.199 120.500 0.219 0.000 2.711 272 R HA 0.693 5.033 4.340 0.000 0.000 0.284 272 R C -1.242 174.957 176.300 -0.168 0.000 0.968 272 R CA -0.954 55.120 56.100 -0.044 0.000 0.924 272 R CB 2.738 33.049 30.300 0.018 0.000 1.162 272 R HN 0.651 nan 8.270 nan 0.000 0.465 273 I N 2.813 123.204 120.570 -0.299 0.000 2.576 273 I HA 0.215 4.385 4.170 0.000 0.000 0.279 273 I C -0.485 175.474 176.117 -0.264 0.000 1.114 273 I CA -0.080 61.032 61.300 -0.313 0.000 1.076 273 I CB 1.406 39.087 38.000 -0.532 0.000 1.212 273 I HN 0.678 nan 8.210 nan 0.000 0.472 274 T N 4.435 118.897 114.554 -0.154 0.000 2.909 274 T HA 0.255 4.605 4.350 0.000 0.000 0.251 274 T C 0.379 175.053 174.700 -0.044 0.000 1.119 274 T CA 0.112 62.138 62.100 -0.123 0.000 1.009 274 T CB 0.560 69.371 68.868 -0.094 0.000 2.376 274 T HN 0.626 nan 8.240 nan 0.000 0.526 275 Y N 1.004 121.212 120.300 -0.155 0.000 2.740 275 Y HA 0.203 4.753 4.550 -0.000 0.000 0.257 275 Y C 0.621 176.476 175.900 -0.075 0.000 1.064 275 Y CA 0.184 58.206 58.100 -0.130 0.000 1.351 275 Y CB -0.083 38.274 38.460 -0.170 0.000 1.439 275 Y HN 0.445 nan 8.280 nan 0.000 0.488 276 D N 1.146 121.633 120.400 0.144 0.000 2.489 276 D HA 0.008 4.648 4.640 0.000 0.000 0.265 276 D C -0.612 175.670 176.300 -0.030 0.000 1.305 276 D CA 0.830 54.841 54.000 0.018 0.000 0.963 276 D CB -0.495 40.359 40.800 0.091 0.000 0.984 276 D HN 0.280 nan 8.370 nan 0.000 0.492 277 D N 0.023 120.395 120.400 -0.047 0.000 2.945 277 D HA 0.294 4.934 4.640 0.000 0.000 0.369 277 D C -0.900 175.432 176.300 0.053 0.000 1.294 277 D CA -0.308 53.715 54.000 0.038 0.000 0.778 277 D CB 0.302 41.163 40.800 0.103 0.000 1.188 277 D HN 0.040 nan 8.370 nan 0.000 0.479 278 L N 0.334 121.530 121.223 -0.044 0.000 2.740 278 L HA 0.300 4.640 4.340 0.000 0.000 0.250 278 L C -0.878 175.938 176.870 -0.090 0.000 0.997 278 L CA -0.424 54.391 54.840 -0.041 0.000 0.968 278 L CB 1.510 43.519 42.059 -0.084 0.000 1.248 278 L HN -0.170 nan 8.230 nan 0.000 0.476 279 E N 1.371 121.548 120.200 -0.038 0.000 2.218 279 E HA 0.764 5.114 4.350 0.000 0.000 0.263 279 E C -0.061 176.519 176.600 -0.034 0.000 0.879 279 E CA 0.146 56.509 56.400 -0.061 0.000 0.762 279 E CB 2.429 32.094 29.700 -0.058 0.000 1.166 279 E HN 0.680 nan 8.360 nan 0.000 0.415 280 G N 2.202 110.969 108.800 -0.055 0.000 4.169 280 G HA2 0.174 4.134 3.960 0.000 0.000 0.120 280 G HA3 0.174 4.134 3.960 0.000 0.000 0.120 280 G C 0.333 175.202 174.900 -0.052 0.000 1.133 280 G CA 0.524 45.605 45.100 -0.030 0.000 1.098 280 G HN 0.642 nan 8.290 nan 0.000 0.379 281 G N -0.766 108.024 108.800 -0.018 0.000 3.340 281 G HA2 0.556 4.516 3.960 0.000 0.000 0.176 281 G HA3 0.556 4.516 3.960 0.000 0.000 0.176 281 G C -0.175 174.747 174.900 0.037 0.000 1.103 281 G CA 0.921 46.033 45.100 0.019 0.000 0.779 281 G HN 0.727 nan 8.290 nan 0.000 0.673 282 N N -2.569 116.218 118.700 0.145 0.000 3.512 282 N HA 0.134 4.874 4.740 0.000 0.000 0.359 282 N C -1.685 173.915 175.510 0.150 0.000 0.985 282 N CA -0.060 53.082 53.050 0.153 0.000 0.864 282 N CB -0.300 38.291 38.487 0.175 0.000 3.375 282 N HN 0.376 nan 8.380 nan 0.000 0.780 283 I N 1.322 121.998 120.570 0.177 0.000 2.827 283 I HA 0.477 4.647 4.170 0.000 0.000 0.298 283 I C -2.552 173.613 176.117 0.080 0.000 1.235 283 I CA -1.494 59.866 61.300 0.100 0.000 1.021 283 I CB 2.884 40.964 38.000 0.133 0.000 1.259 283 I HN 0.327 nan 8.210 nan 0.000 0.427 284 P HA 0.566 nan 4.420 nan 0.000 0.287 284 P C -0.855 176.427 177.300 -0.029 0.000 1.292 284 P CA -0.403 62.680 63.100 -0.028 0.000 0.879 284 P CB 1.701 33.387 31.700 -0.023 0.000 1.214 285 A N 0.907 123.672 122.820 -0.091 0.000 2.529 285 A HA 0.554 4.874 4.320 0.000 0.000 0.269 285 A C -0.180 177.296 177.584 -0.180 0.000 1.509 285 A CA -0.654 51.289 52.037 -0.156 0.000 0.857 285 A CB -0.302 18.522 19.000 -0.293 0.000 1.531 285 A HN 0.601 nan 8.150 nan 0.000 0.541 286 L N -0.519 120.549 121.223 -0.258 0.000 2.334 286 L HA 0.655 4.995 4.340 0.000 0.000 0.272 286 L C -1.189 175.536 176.870 -0.242 0.000 1.020 286 L CA -0.842 53.826 54.840 -0.286 0.000 0.812 286 L CB 1.612 43.523 42.059 -0.246 0.000 1.264 286 L HN 0.716 nan 8.230 nan 0.000 0.439 287 L N 2.623 123.699 121.223 -0.245 0.000 2.329 287 L HA 0.407 4.747 4.340 0.000 0.000 0.279 287 L C -0.402 176.357 176.870 -0.186 0.000 1.014 287 L CA -0.299 54.412 54.840 -0.214 0.000 0.814 287 L CB 1.326 43.220 42.059 -0.276 0.000 1.257 287 L HN 0.527 nan 8.230 nan 0.000 0.424 288 D N 2.731 123.068 120.400 -0.105 0.000 3.041 288 D HA -0.128 4.512 4.640 0.000 0.000 0.207 288 D C 0.651 176.915 176.300 -0.062 0.000 1.077 288 D CA 0.746 54.724 54.000 -0.037 0.000 0.782 288 D CB 1.064 41.896 40.800 0.053 0.000 1.169 288 D HN 0.449 nan 8.370 nan 0.000 0.517 289 V N 1.292 121.189 119.914 -0.028 0.000 3.484 289 V HA -0.056 4.064 4.120 0.000 0.000 0.252 289 V C 1.417 177.516 176.094 0.007 0.000 1.282 289 V CA 0.584 62.867 62.300 -0.029 0.000 1.104 289 V CB 0.391 32.194 31.823 -0.033 0.000 0.868 289 V HN 0.504 nan 8.190 nan 0.000 0.457 290 D N 0.520 120.931 120.400 0.018 0.000 2.431 290 D HA 0.382 5.022 4.640 0.000 0.000 0.213 290 D C 0.399 176.721 176.300 0.037 0.000 1.130 290 D CA 0.809 54.823 54.000 0.024 0.000 0.834 290 D CB 0.634 41.445 40.800 0.018 0.000 0.985 290 D HN 0.316 nan 8.370 nan 0.000 0.504 291 A N -0.004 122.852 122.820 0.060 0.000 3.330 291 A HA 0.360 4.680 4.320 0.000 0.000 0.256 291 A C -0.948 176.718 177.584 0.137 0.000 1.185 291 A CA -0.550 51.529 52.037 0.069 0.000 0.940 291 A CB -0.722 18.305 19.000 0.047 0.000 1.397 291 A HN 0.247 nan 8.150 nan 0.000 0.678 292 Y N -0.223 120.064 120.300 -0.022 0.000 2.551 292 Y HA 0.265 4.815 4.550 0.000 0.000 0.297 292 Y C 0.721 176.607 175.900 -0.023 0.000 0.968 292 Y CA 0.573 58.657 58.100 -0.026 0.000 1.039 292 Y CB 0.723 39.163 38.460 -0.033 0.000 1.418 292 Y HN 0.397 nan 8.280 nan 0.000 0.589 293 Q N 0.717 120.572 119.800 0.091 0.000 2.263 293 Q HA 0.550 4.890 4.340 0.000 0.000 0.337 293 Q C 0.333 176.328 176.000 -0.008 0.000 0.906 293 Q CA 0.409 56.226 55.803 0.022 0.000 1.124 293 Q CB 1.303 30.096 28.738 0.092 0.000 1.255 293 Q HN 0.471 nan 8.270 nan 0.000 0.435 294 A N -0.584 122.218 122.820 -0.029 0.000 2.334 294 A HA 0.215 4.535 4.320 0.000 0.000 0.184 294 A C 0.452 178.010 177.584 -0.042 0.000 1.594 294 A CA -0.083 51.939 52.037 -0.025 0.000 1.162 294 A CB 0.857 19.852 19.000 -0.008 0.000 1.426 294 A HN 0.109 nan 8.150 nan 0.000 0.494 295 S N 0.769 116.430 115.700 -0.066 0.000 2.516 295 S HA 0.569 5.039 4.470 0.000 0.000 0.268 295 S C -0.746 173.789 174.600 -0.108 0.000 1.251 295 S CA -0.143 58.014 58.200 -0.072 0.000 1.153 295 S CB 0.767 63.931 63.200 -0.060 0.000 1.009 295 S HN 0.707 nan 8.310 nan 0.000 0.479 296 L N 3.691 124.860 121.223 -0.090 0.000 2.679 296 L HA 0.367 4.707 4.340 0.000 0.000 0.314 296 L C -0.051 176.781 176.870 -0.064 0.000 1.303 296 L CA 0.106 54.888 54.840 -0.096 0.000 0.677 296 L CB -0.342 41.642 42.059 -0.125 0.000 1.040 296 L HN 0.442 nan 8.230 nan 0.000 0.531 297 K N -1.981 118.388 120.400 -0.051 0.000 2.481 297 K HA 0.542 4.862 4.320 0.000 0.000 0.210 297 K C 0.028 176.609 176.600 -0.032 0.000 1.161 297 K CA -0.364 55.900 56.287 -0.038 0.000 1.023 297 K CB 1.109 33.589 32.500 -0.032 0.000 0.971 297 K HN 0.221 nan 8.250 nan 0.000 0.577 374 Q N 0.621 120.400 119.800 -0.034 0.000 1.998 374 Q HA -0.129 4.211 4.340 0.000 0.000 0.209 374 Q C 0.199 176.171 176.000 -0.046 0.000 1.002 374 Q CA 1.659 57.439 55.803 -0.039 0.000 0.858 374 Q CB -0.176 28.544 28.738 -0.030 0.000 0.932 374 Q HN 0.432 nan 8.270 nan 0.000 0.416 375 K N 1.605 121.982 120.400 -0.038 0.000 2.450 375 K HA -0.217 4.103 4.320 0.000 0.000 0.248 375 K C -1.048 175.520 176.600 -0.054 0.000 1.056 375 K CA 0.965 57.229 56.287 -0.038 0.000 1.120 375 K CB 0.128 32.609 32.500 -0.031 0.000 0.717 375 K HN 0.151 nan 8.250 nan 0.000 0.433 376 K N 4.662 125.035 120.400 -0.046 0.000 2.253 376 K HA 0.242 4.562 4.320 0.000 0.000 0.277 376 K C -2.335 174.246 176.600 -0.031 0.000 1.053 376 K CA -1.894 54.360 56.287 -0.056 0.000 0.892 376 K CB 1.186 33.669 32.500 -0.027 0.000 1.102 376 K HN 0.213 nan 8.250 nan 0.000 0.469 377 P HA -0.015 nan 4.420 nan 0.000 0.238 377 P C -0.799 176.556 177.300 0.092 0.000 1.714 377 P CA -0.119 62.982 63.100 0.001 0.000 0.908 377 P CB 0.087 31.767 31.700 -0.033 0.000 1.893 378 V N 2.586 122.550 119.914 0.083 0.000 2.380 378 V HA 0.417 4.537 4.120 0.000 0.000 0.268 378 V C 0.055 176.161 176.094 0.020 0.000 1.008 378 V CA -0.475 61.875 62.300 0.083 0.000 0.823 378 V CB -0.141 31.759 31.823 0.127 0.000 1.053 378 V HN 0.305 nan 8.190 nan 0.000 0.446 379 I N 2.495 123.066 120.570 0.002 0.000 3.866 379 I HA 0.445 4.615 4.170 0.000 0.000 0.369 379 I C -0.433 175.670 176.117 -0.024 0.000 1.164 379 I CA -0.200 61.090 61.300 -0.016 0.000 1.073 379 I CB -0.044 37.950 38.000 -0.011 0.000 2.519 379 I HN 0.429 nan 8.210 nan 0.000 0.797 380 K N 3.265 123.650 120.400 -0.026 0.000 2.535 380 K HA 0.604 4.924 4.320 0.000 0.000 0.251 380 K C -2.987 173.583 176.600 -0.050 0.000 0.942 380 K CA -0.919 55.349 56.287 -0.032 0.000 0.798 380 K CB 2.926 35.417 32.500 -0.016 0.000 1.267 380 K HN -0.159 nan 8.250 nan 0.000 0.434 381 P HA 0.166 nan 4.420 nan 0.000 0.274 381 P C -0.328 176.908 177.300 -0.106 0.000 1.260 381 P CA -0.750 62.277 63.100 -0.121 0.000 0.793 381 P CB 0.418 32.028 31.700 -0.149 0.000 1.048 382 L N -0.046 121.077 121.223 -0.166 0.000 2.475 382 L HA 0.198 4.538 4.340 0.000 0.000 0.253 382 L C 1.162 178.035 176.870 0.004 0.000 1.198 382 L CA 0.656 55.450 54.840 -0.078 0.000 0.814 382 L CB 0.424 42.444 42.059 -0.065 0.000 1.134 382 L HN 0.527 nan 8.230 nan 0.000 0.478 383 T N -0.411 114.212 114.554 0.116 0.000 3.044 383 T HA 0.363 4.713 4.350 0.000 0.000 0.237 383 T C -0.207 174.653 174.700 0.266 0.000 1.001 383 T CA 0.096 62.295 62.100 0.166 0.000 1.160 383 T CB 0.135 69.057 68.868 0.089 0.000 0.889 383 T HN 0.564 nan 8.240 nan 0.000 0.442 384 E N -0.325 119.994 120.200 0.199 0.000 2.409 384 E HA 0.474 4.824 4.350 0.000 0.000 0.280 384 E C -2.184 174.441 176.600 0.042 0.000 1.079 384 E CA -0.699 55.742 56.400 0.069 0.000 0.840 384 E CB 1.663 31.373 29.700 0.016 0.000 1.309 384 E HN -0.024 nan 8.360 nan 0.000 0.447 385 D N 0.060 120.439 120.400 -0.034 0.000 2.248 385 D HA 0.333 4.973 4.640 0.000 0.000 0.246 385 D C -0.815 175.481 176.300 -0.007 0.000 1.027 385 D CA -0.334 53.663 54.000 -0.006 0.000 0.853 385 D CB 1.775 42.567 40.800 -0.014 0.000 1.243 385 D HN 0.307 nan 8.370 nan 0.000 0.462 386 S N 2.623 118.329 115.700 0.010 0.000 4.039 386 S HA -0.197 4.273 4.470 0.000 0.000 0.484 386 S C 0.406 175.015 174.600 0.015 0.000 1.094 386 S CA 0.909 59.117 58.200 0.014 0.000 0.867 386 S CB -0.019 63.192 63.200 0.018 0.000 0.695 386 S HN 0.496 nan 8.310 nan 0.000 0.468 387 K N 0.682 121.092 120.400 0.017 0.000 3.399 387 K HA -0.143 4.177 4.320 0.000 0.000 0.298 387 K C -0.136 176.477 176.600 0.020 0.000 1.326 387 K CA 0.797 57.097 56.287 0.022 0.000 0.874 387 K CB -1.324 31.195 32.500 0.031 0.000 1.403 387 K HN 0.884 nan 8.250 nan 0.000 0.492 388 K N 0.350 120.755 120.400 0.008 0.000 6.706 388 K HA -0.254 4.066 4.320 0.000 0.000 0.669 388 K C 0.443 177.039 176.600 -0.007 0.000 2.465 388 K CA 1.917 58.204 56.287 -0.001 0.000 1.801 388 K CB -0.210 32.297 32.500 0.010 0.000 1.883 388 K HN 0.601 nan 8.250 nan 0.000 0.285 389 R N 1.424 121.900 120.500 -0.040 0.000 2.557 389 R HA 0.080 4.420 4.340 0.000 0.000 0.114 389 R C -0.246 175.982 176.300 -0.120 0.000 0.607 389 R CA 0.116 56.180 56.100 -0.059 0.000 0.814 389 R CB -0.699 29.574 30.300 -0.046 0.000 1.003 389 R HN 0.488 nan 8.270 nan 0.000 0.619 390 S N -0.230 115.408 115.700 -0.103 0.000 3.353 390 S HA -0.269 4.201 4.470 0.000 0.000 0.477 390 S C 0.135 174.618 174.600 -0.195 0.000 2.766 390 S CA 1.214 59.353 58.200 -0.102 0.000 2.830 390 S CB 0.094 63.289 63.200 -0.009 0.000 0.358 390 S HN 0.454 nan 8.310 nan 0.000 1.239 391 Y N 1.159 121.454 120.300 -0.008 0.000 3.052 391 Y HA 0.466 5.016 4.550 -0.000 0.000 0.176 391 Y C 1.400 177.301 175.900 0.002 0.000 0.916 391 Y CA 0.587 58.676 58.100 -0.018 0.000 1.720 391 Y CB -0.176 38.277 38.460 -0.011 0.000 1.299 391 Y HN 0.923 nan 8.280 nan 0.000 0.428 392 N N -0.749 118.086 118.700 0.225 0.000 5.235 392 N HA -0.123 4.617 4.740 0.000 0.000 0.384 392 N C -2.111 173.474 175.510 0.125 0.000 1.802 392 N CA 0.087 53.221 53.050 0.141 0.000 2.524 392 N CB -0.808 37.755 38.487 0.128 0.000 0.532 392 N HN 0.193 nan 8.380 nan 0.000 0.602 393 L N 1.788 123.073 121.223 0.102 0.000 2.403 393 L HA 0.532 4.872 4.340 0.000 0.000 0.253 393 L C 1.450 178.382 176.870 0.104 0.000 1.045 393 L CA -0.672 54.226 54.840 0.098 0.000 0.845 393 L CB 1.265 43.363 42.059 0.065 0.000 1.447 393 L HN 0.719 nan 8.230 nan 0.000 0.411 394 I N -1.416 119.224 120.570 0.117 0.000 2.928 394 I HA -0.028 4.142 4.170 0.000 0.000 0.266 394 I C 0.490 176.660 176.117 0.089 0.000 1.234 394 I CA 1.261 62.629 61.300 0.113 0.000 1.483 394 I CB 0.223 38.305 38.000 0.136 0.000 1.097 394 I HN 0.707 nan 8.210 nan 0.000 0.455 395 S N -0.099 115.650 115.700 0.082 0.000 4.084 395 S HA 0.250 4.720 4.470 0.000 0.000 0.204 395 S C 0.555 175.187 174.600 0.054 0.000 1.203 395 S CA -0.236 58.003 58.200 0.065 0.000 1.278 395 S CB 0.613 63.855 63.200 0.071 0.000 1.884 395 S HN 0.293 nan 8.310 nan 0.000 0.706 396 N N 0.095 118.824 118.700 0.048 0.000 2.360 396 N HA 0.271 5.011 4.740 0.000 0.000 0.211 396 N C -0.023 175.504 175.510 0.029 0.000 1.147 396 N CA 0.406 53.477 53.050 0.036 0.000 0.866 396 N CB 0.761 39.267 38.487 0.031 0.000 1.206 396 N HN 0.401 nan 8.380 nan 0.000 0.478 397 D N -1.272 119.146 120.400 0.031 0.000 2.368 397 D HA 0.219 4.859 4.640 0.000 0.000 0.305 397 D C -0.533 175.771 176.300 0.006 0.000 1.143 397 D CA 0.058 54.066 54.000 0.013 0.000 0.847 397 D CB 0.417 41.222 40.800 0.009 0.000 1.357 397 D HN -0.158 nan 8.370 nan 0.000 0.526 398 S N -0.243 115.481 115.700 0.039 0.000 2.537 398 S HA -0.020 4.450 4.470 0.000 0.000 0.280 398 S C 1.490 176.056 174.600 -0.057 0.000 1.335 398 S CA 1.055 59.285 58.200 0.049 0.000 1.025 398 S CB 0.959 64.275 63.200 0.194 0.000 0.836 398 S HN 0.433 nan 8.310 nan 0.000 0.523 399 T N 1.221 115.623 114.554 -0.253 0.000 3.081 399 T HA 0.183 4.533 4.350 0.000 0.000 0.255 399 T C 0.165 174.621 174.700 -0.405 0.000 1.113 399 T CA 0.168 62.029 62.100 -0.398 0.000 1.082 399 T CB -0.314 68.215 68.868 -0.564 0.000 0.939 399 T HN 0.358 nan 8.240 nan 0.000 0.506 400 F N 2.543 122.507 119.950 0.023 0.000 2.397 400 F HA 0.560 5.087 4.527 0.000 0.000 0.331 400 F C 1.291 177.118 175.800 0.046 0.000 1.090 400 F CA -1.066 56.956 58.000 0.036 0.000 1.065 400 F CB 1.283 40.307 39.000 0.039 0.000 1.184 400 F HN 0.009 nan 8.300 nan 0.000 0.499 401 T N -1.335 113.366 114.554 0.245 0.000 2.850 401 T HA 0.247 4.597 4.350 0.000 0.000 0.269 401 T C 0.549 175.381 174.700 0.220 0.000 1.075 401 T CA -0.649 61.567 62.100 0.193 0.000 0.987 401 T CB 0.682 69.648 68.868 0.164 0.000 1.889 401 T HN 0.602 nan 8.240 nan 0.000 0.584 402 Q N -1.164 118.788 119.800 0.254 0.000 2.352 402 Q HA 0.194 4.534 4.340 0.000 0.000 0.212 402 Q C -0.751 175.431 176.000 0.303 0.000 0.888 402 Q CA 0.121 56.077 55.803 0.256 0.000 0.934 402 Q CB 0.349 29.213 28.738 0.210 0.000 1.093 402 Q HN 0.486 nan 8.270 nan 0.000 0.523 403 Y N 0.786 121.159 120.300 0.121 0.000 2.327 403 Y HA 0.297 4.847 4.550 0.000 0.000 0.336 403 Y C 0.470 176.429 175.900 0.099 0.000 1.035 403 Y CA -0.202 57.960 58.100 0.104 0.000 1.165 403 Y CB 0.741 39.242 38.460 0.068 0.000 1.181 403 Y HN -0.100 nan 8.280 nan 0.000 0.494 404 R N 0.524 121.127 120.500 0.173 0.000 2.981 404 R HA 0.853 5.193 4.340 0.000 0.000 0.228 404 R C -0.561 175.782 176.300 0.072 0.000 1.421 404 R CA -0.441 55.705 56.100 0.077 0.000 1.073 404 R CB 1.582 31.836 30.300 -0.077 0.000 1.568 404 R HN 0.746 nan 8.270 nan 0.000 0.514 405 S N -2.357 113.376 115.700 0.056 0.000 2.627 405 S HA 0.167 4.637 4.470 0.000 0.000 0.270 405 S C -1.709 173.005 174.600 0.189 0.000 1.147 405 S CA -0.679 57.580 58.200 0.098 0.000 0.944 405 S CB -0.154 63.118 63.200 0.121 0.000 1.201 405 S HN 0.605 nan 8.310 nan 0.000 0.479 406 W N 0.856 122.165 121.300 0.015 0.000 4.205 406 W HA 0.408 5.068 4.660 -0.000 0.000 0.247 406 W C 1.789 178.379 176.519 0.118 0.000 2.863 406 W CA 0.338 57.692 57.345 0.015 0.000 1.798 406 W CB -1.466 27.988 29.460 -0.009 0.000 1.887 406 W HN 0.875 nan 8.180 nan 0.000 0.442 407 Y N 0.999 121.344 120.300 0.076 0.000 2.218 407 Y HA -0.357 4.193 4.550 0.000 0.000 0.272 407 Y C 1.986 177.928 175.900 0.070 0.000 1.280 407 Y CA 1.918 59.984 58.100 -0.056 0.000 1.117 407 Y CB -0.479 37.964 38.460 -0.029 0.000 0.924 407 Y HN -0.123 nan 8.280 nan 0.000 0.522 408 L N -0.200 121.258 121.223 0.392 0.000 2.798 408 L HA -0.020 4.320 4.340 0.000 0.000 0.254 408 L C 1.032 178.081 176.870 0.298 0.000 1.176 408 L CA 0.842 55.925 54.840 0.404 0.000 0.991 408 L CB -0.252 41.974 42.059 0.278 0.000 1.225 408 L HN 0.341 nan 8.230 nan 0.000 0.420 409 A N -2.576 120.375 122.820 0.218 0.000 2.665 409 A HA 0.133 4.453 4.320 0.000 0.000 0.268 409 A C 0.722 178.310 177.584 0.008 0.000 1.044 409 A CA -0.351 51.752 52.037 0.109 0.000 0.993 409 A CB -0.057 18.999 19.000 0.094 0.000 1.229 409 A HN 0.334 nan 8.150 nan 0.000 0.576 410 Y N 0.142 120.363 120.300 -0.131 0.000 2.569 410 Y HA 0.236 4.786 4.550 -0.000 0.000 0.278 410 Y C 1.310 177.080 175.900 -0.217 0.000 1.130 410 Y CA 1.245 59.169 58.100 -0.293 0.000 1.280 410 Y CB 0.701 38.802 38.460 -0.600 0.000 1.379 410 Y HN 0.284 nan 8.280 nan 0.000 0.508 411 N N -1.249 117.479 118.700 0.046 0.000 2.236 411 N HA 0.090 4.830 4.740 0.000 0.000 0.196 411 N C -0.526 174.763 175.510 -0.367 0.000 1.114 411 N CA 0.586 53.528 53.050 -0.179 0.000 0.859 411 N CB 0.269 38.644 38.487 -0.188 0.000 0.982 411 N HN 0.454 nan 8.380 nan 0.000 0.493 412 Y N -1.682 118.677 120.300 0.099 0.000 2.728 412 Y HA 0.441 4.991 4.550 0.000 0.000 0.256 412 Y C 1.258 177.194 175.900 0.059 0.000 1.112 412 Y CA -0.704 57.441 58.100 0.075 0.000 1.240 412 Y CB 1.134 39.635 38.460 0.068 0.000 1.337 412 Y HN -0.059 nan 8.280 nan 0.000 0.559 413 G N -0.797 108.090 108.800 0.146 0.000 3.259 413 G HA2 0.226 4.186 3.960 0.000 0.000 0.178 413 G HA3 0.226 4.186 3.960 0.000 0.000 0.178 413 G C -1.442 173.482 174.900 0.039 0.000 1.129 413 G CA -0.402 44.756 45.100 0.097 0.000 0.816 413 G HN -0.150 nan 8.290 nan 0.000 0.634 414 D N 1.156 121.573 120.400 0.028 0.000 2.427 414 D HA 0.372 5.012 4.640 0.000 0.000 0.226 414 D C -1.871 174.427 176.300 -0.003 0.000 1.076 414 D CA -1.279 52.731 54.000 0.016 0.000 0.849 414 D CB 2.009 42.829 40.800 0.034 0.000 1.052 414 D HN -0.103 nan 8.370 nan 0.000 0.515 415 P HA 0.039 nan 4.420 nan 0.000 0.263 415 P C 0.488 177.798 177.300 0.016 0.000 1.386 415 P CA 0.586 63.654 63.100 -0.053 0.000 0.797 415 P CB 0.698 32.331 31.700 -0.111 0.000 1.381 416 Q N -2.147 117.686 119.800 0.054 0.000 1.914 416 Q HA 0.135 4.475 4.340 0.000 0.000 0.153 416 Q C 0.129 176.201 176.000 0.121 0.000 0.517 416 Q CA 0.533 56.390 55.803 0.090 0.000 0.790 416 Q CB 0.263 29.034 28.738 0.054 0.000 0.992 416 Q HN -0.140 nan 8.270 nan 0.000 0.318 417 T N 0.904 115.507 114.554 0.082 0.000 3.389 417 T HA 0.411 4.761 4.350 0.000 0.000 0.238 417 T C 0.254 175.000 174.700 0.077 0.000 1.178 417 T CA 0.616 62.765 62.100 0.082 0.000 1.117 417 T CB -0.001 68.896 68.868 0.049 0.000 1.177 417 T HN 0.523 nan 8.240 nan 0.000 0.653 418 G N 0.050 108.912 108.800 0.102 0.000 4.211 418 G HA2 0.322 4.282 3.960 0.000 0.000 0.192 418 G HA3 0.322 4.282 3.960 0.000 0.000 0.192 418 G C 0.314 175.252 174.900 0.064 0.000 0.951 418 G CA -0.321 44.825 45.100 0.075 0.000 0.804 418 G HN 0.392 nan 8.290 nan 0.000 0.489 419 I N -1.551 119.067 120.570 0.079 0.000 4.676 419 I HA -0.049 4.121 4.170 0.000 0.000 0.275 419 I C 1.211 177.139 176.117 -0.315 0.000 0.497 419 I CA 0.629 61.870 61.300 -0.099 0.000 1.475 419 I CB -0.572 37.389 38.000 -0.066 0.000 3.482 419 I HN 0.084 nan 8.210 nan 0.000 1.073 420 R N 0.556 120.960 120.500 -0.160 0.000 2.319 420 R HA 0.225 4.565 4.340 0.000 0.000 0.204 420 R C 1.495 177.800 176.300 0.009 0.000 0.954 420 R CA 0.865 56.865 56.100 -0.166 0.000 1.066 420 R CB 0.002 30.159 30.300 -0.240 0.000 0.991 420 R HN 0.279 nan 8.270 nan 0.000 0.486 421 S N 0.329 116.174 115.700 0.241 0.000 2.720 421 S HA -0.012 4.458 4.470 0.000 0.000 0.222 421 S C -0.244 174.698 174.600 0.571 0.000 0.958 421 S CA 0.163 58.592 58.200 0.381 0.000 0.943 421 S CB 0.091 63.517 63.200 0.375 0.000 0.779 421 S HN 0.554 nan 8.310 nan 0.000 0.526 422 W N -0.458 120.904 121.300 0.104 0.000 1.169 422 W HA 0.524 5.184 4.660 0.000 0.000 0.249 422 W C -0.231 176.410 176.519 0.203 0.000 0.845 422 W CA -0.651 56.779 57.345 0.142 0.000 1.812 422 W CB -1.615 27.946 29.460 0.167 0.000 0.997 422 W HN 0.079 nan 8.180 nan 0.000 0.436 423 T N 1.534 116.216 114.554 0.214 0.000 2.663 423 T HA 0.655 5.005 4.350 0.000 0.000 0.305 423 T C -1.974 172.793 174.700 0.111 0.000 1.660 423 T CA 0.017 62.228 62.100 0.185 0.000 0.976 423 T CB 1.000 70.002 68.868 0.224 0.000 1.705 423 T HN 0.607 nan 8.240 nan 0.000 0.494 424 L N 1.191 122.472 121.223 0.097 0.000 3.089 424 L HA 0.658 4.998 4.340 0.000 0.000 0.235 424 L C -2.430 174.431 176.870 -0.014 0.000 0.991 424 L CA -1.012 53.884 54.840 0.093 0.000 1.052 424 L CB 0.362 42.474 42.059 0.087 0.000 1.489 424 L HN 0.916 nan 8.230 nan 0.000 0.414 425 L N 1.112 122.288 121.223 -0.077 0.000 2.485 425 L HA 1.027 5.367 4.340 0.000 0.000 0.245 425 L C -0.225 176.619 176.870 -0.043 0.000 1.137 425 L CA 0.022 54.807 54.840 -0.091 0.000 0.954 425 L CB 1.055 43.003 42.059 -0.185 0.000 1.560 425 L HN 1.005 nan 8.230 nan 0.000 0.403 426 C N -0.991 118.313 119.300 0.007 0.000 4.352 426 C HA 0.854 5.314 4.460 0.000 0.000 0.272 426 C C -0.424 174.646 174.990 0.134 0.000 4.723 426 C CA 0.645 59.690 59.018 0.045 0.000 1.672 426 C CB 1.318 29.069 27.740 0.019 0.000 5.549 426 C HN 1.140 nan 8.230 nan 0.000 0.506 427 T N 1.704 116.299 114.554 0.068 0.000 2.823 427 T HA 0.747 5.097 4.350 0.000 0.000 0.279 427 T C -2.562 172.109 174.700 -0.047 0.000 0.998 427 T CA -0.695 61.417 62.100 0.020 0.000 0.994 427 T CB 0.969 69.853 68.868 0.027 0.000 0.960 427 T HN 0.810 nan 8.240 nan 0.000 0.448 428 P HA 0.454 nan 4.420 nan 0.000 0.272 428 P C -1.306 175.948 177.300 -0.076 0.000 1.230 428 P CA -0.120 62.923 63.100 -0.095 0.000 0.788 428 P CB 0.458 32.080 31.700 -0.131 0.000 0.949 429 D N -0.456 119.905 120.400 -0.065 0.000 2.301 429 D HA -0.052 4.588 4.640 0.000 0.000 0.187 429 D C 0.311 176.580 176.300 -0.052 0.000 1.264 429 D CA -0.643 53.322 54.000 -0.059 0.000 0.849 429 D CB 0.203 40.967 40.800 -0.060 0.000 1.828 429 D HN 0.135 nan 8.370 nan 0.000 0.526 430 V N 1.170 121.055 119.914 -0.047 0.000 3.078 430 V HA -0.112 4.008 4.120 0.000 0.000 0.265 430 V C 1.866 177.940 176.094 -0.033 0.000 1.122 430 V CA 2.139 64.413 62.300 -0.043 0.000 1.141 430 V CB -0.795 31.006 31.823 -0.038 0.000 0.735 430 V HN 0.631 nan 8.190 nan 0.000 0.498 431 T N -1.125 113.411 114.554 -0.029 0.000 2.869 431 T HA -0.203 4.147 4.350 0.000 0.000 0.270 431 T C 1.062 175.745 174.700 -0.028 0.000 1.082 431 T CA 1.770 63.855 62.100 -0.025 0.000 1.123 431 T CB -0.857 67.998 68.868 -0.021 0.000 0.856 431 T HN 0.953 nan 8.240 nan 0.000 0.499 432 C N -0.042 119.238 119.300 -0.033 0.000 4.585 432 C HA 0.028 4.488 4.460 0.000 0.000 0.310 432 C C 1.554 176.529 174.990 -0.025 0.000 1.096 432 C CA -0.128 58.870 59.018 -0.032 0.000 2.659 432 C CB -2.026 25.696 27.740 -0.029 0.000 1.196 432 C HN 1.097 nan 8.230 nan 0.000 0.709 433 G N 1.145 109.929 108.800 -0.028 0.000 2.698 433 G HA2 -0.144 3.816 3.960 0.000 0.000 0.337 433 G HA3 -0.144 3.816 3.960 0.000 0.000 0.337 433 G C 0.049 174.937 174.900 -0.019 0.000 1.196 433 G CA 0.982 46.066 45.100 -0.026 0.000 0.965 433 G HN 2.494 nan 8.290 nan 0.000 0.550 434 S N -0.807 114.886 115.700 -0.012 0.000 2.563 434 S HA 0.599 5.069 4.470 0.000 0.000 0.279 434 S C -1.243 173.355 174.600 -0.003 0.000 1.155 434 S CA -0.064 58.133 58.200 -0.004 0.000 0.928 434 S CB 2.423 65.619 63.200 -0.007 0.000 1.107 434 S HN 0.948 nan 8.310 nan 0.000 0.462 435 E N 2.368 122.571 120.200 0.006 0.000 2.155 435 E HA 0.228 4.578 4.350 0.000 0.000 0.264 435 E C -0.326 176.272 176.600 -0.004 0.000 0.886 435 E CA -0.653 55.749 56.400 0.002 0.000 0.752 435 E CB 0.769 30.477 29.700 0.014 0.000 1.133 435 E HN 0.645 nan 8.360 nan 0.000 0.414 436 Q N 2.436 122.216 119.800 -0.033 0.000 2.361 436 Q HA 0.120 4.460 4.340 0.000 0.000 0.276 436 Q C 0.487 176.431 176.000 -0.093 0.000 1.022 436 Q CA -0.020 55.740 55.803 -0.071 0.000 0.898 436 Q CB 1.161 29.829 28.738 -0.118 0.000 1.246 436 Q HN 0.425 nan 8.270 nan 0.000 0.410 437 V N -1.013 118.841 119.914 -0.099 0.000 6.972 437 V HA 0.666 4.786 4.120 0.000 0.000 0.271 437 V C -0.500 175.520 176.094 -0.124 0.000 1.690 437 V CA -0.607 61.655 62.300 -0.064 0.000 0.593 437 V CB 0.524 32.374 31.823 0.045 0.000 1.625 437 V HN 0.915 nan 8.190 nan 0.000 0.356 438 Y N -2.833 117.513 120.300 0.077 0.000 2.981 438 Y HA 0.448 4.998 4.550 0.000 0.000 0.359 438 Y C -2.117 173.857 175.900 0.124 0.000 1.359 438 Y CA -0.914 57.248 58.100 0.103 0.000 1.105 438 Y CB 1.873 40.381 38.460 0.081 0.000 1.840 438 Y HN 0.661 nan 8.280 nan 0.000 0.426 439 W N 1.750 123.160 121.300 0.184 0.000 3.036 439 W HA 0.530 5.190 4.660 -0.000 0.000 0.337 439 W C -1.114 175.378 176.519 -0.045 0.000 1.055 439 W CA -0.330 57.054 57.345 0.065 0.000 1.248 439 W CB 2.020 31.524 29.460 0.074 0.000 1.335 439 W HN 0.276 nan 8.180 nan 0.000 0.446 440 S N 3.940 119.669 115.700 0.050 0.000 2.572 440 S HA 0.517 4.987 4.470 0.000 0.000 0.279 440 S C -0.576 174.042 174.600 0.030 0.000 1.341 440 S CA -0.176 57.986 58.200 -0.063 0.000 1.043 440 S CB 1.196 64.258 63.200 -0.230 0.000 0.887 440 S HN 0.410 nan 8.310 nan 0.000 0.516 441 L N 2.838 123.982 121.223 -0.133 0.000 2.342 441 L HA 0.237 4.577 4.340 0.000 0.000 0.272 441 L C -2.310 174.446 176.870 -0.191 0.000 1.398 441 L CA -0.630 54.145 54.840 -0.109 0.000 0.651 441 L CB 0.617 42.655 42.059 -0.035 0.000 0.902 441 L HN 0.455 nan 8.230 nan 0.000 0.525 442 P HA 0.117 nan 4.420 nan 0.000 0.207 442 P C 1.052 178.259 177.300 -0.154 0.000 1.169 442 P CA 0.618 63.574 63.100 -0.239 0.000 0.900 442 P CB 0.843 32.347 31.700 -0.326 0.000 0.747 443 D N -0.665 119.649 120.400 -0.144 0.000 2.190 443 D HA -0.117 4.523 4.640 0.000 0.000 0.200 443 D C 1.259 177.513 176.300 -0.076 0.000 0.992 443 D CA 1.058 55.003 54.000 -0.091 0.000 0.854 443 D CB -0.056 40.697 40.800 -0.078 0.000 0.936 443 D HN 0.135 nan 8.370 nan 0.000 0.462 444 M N -0.415 119.137 119.600 -0.080 0.000 2.869 444 M HA 0.246 4.726 4.480 0.000 0.000 0.353 444 M C -1.122 175.144 176.300 -0.058 0.000 1.224 444 M CA 0.066 55.328 55.300 -0.064 0.000 0.917 444 M CB 0.158 32.724 32.600 -0.056 0.000 1.322 444 M HN -0.230 nan 8.290 nan 0.000 0.516 445 M N 1.140 120.699 119.600 -0.067 0.000 2.647 445 M HA 0.102 4.582 4.480 0.000 0.000 0.138 445 M C -0.594 175.656 176.300 -0.083 0.000 0.897 445 M CA -0.032 55.229 55.300 -0.065 0.000 0.701 445 M CB 1.443 34.006 32.600 -0.061 0.000 2.932 445 M HN 0.263 nan 8.290 nan 0.000 0.338 446 Q N 0.995 120.752 119.800 -0.072 0.000 2.445 446 Q HA -0.130 4.210 4.340 0.000 0.000 0.356 446 Q C -0.598 175.353 176.000 -0.082 0.000 1.335 446 Q CA 1.087 56.847 55.803 -0.073 0.000 1.049 446 Q CB 0.531 29.223 28.738 -0.076 0.000 1.273 446 Q HN 0.452 nan 8.270 nan 0.000 0.450 447 D N 2.599 122.964 120.400 -0.058 0.000 2.363 447 D HA 0.069 4.709 4.640 0.000 0.000 0.263 447 D C -1.669 174.611 176.300 -0.032 0.000 1.258 447 D CA -0.958 53.018 54.000 -0.041 0.000 0.907 447 D CB 0.857 41.660 40.800 0.006 0.000 1.107 447 D HN 0.321 nan 8.370 nan 0.000 0.495 448 P HA 0.132 nan 4.420 nan 0.000 0.261 448 P C -0.306 177.004 177.300 0.018 0.000 1.268 448 P CA -0.005 63.080 63.100 -0.024 0.000 0.833 448 P CB 0.786 32.455 31.700 -0.052 0.000 1.231 449 V N -1.961 117.986 119.914 0.054 0.000 3.001 449 V HA 0.043 4.163 4.120 0.000 0.000 0.265 449 V C -1.038 175.137 176.094 0.134 0.000 1.881 449 V CA -0.656 61.694 62.300 0.085 0.000 0.928 449 V CB 0.999 32.878 31.823 0.093 0.000 1.374 449 V HN -0.053 nan 8.190 nan 0.000 0.440 450 T N 3.385 117.994 114.554 0.092 0.000 2.528 450 T HA 0.092 4.442 4.350 0.000 0.000 0.221 450 T C -0.650 174.104 174.700 0.089 0.000 1.164 450 T CA 1.342 63.482 62.100 0.068 0.000 3.024 450 T CB -1.330 67.549 68.868 0.018 0.000 0.957 450 T HN 0.633 nan 8.240 nan 0.000 0.370 451 F N 2.858 122.802 119.950 -0.011 0.000 2.745 451 F HA 0.364 4.891 4.527 -0.000 0.000 0.343 451 F C 0.217 176.012 175.800 -0.007 0.000 1.196 451 F CA -1.443 56.549 58.000 -0.012 0.000 1.021 451 F CB 1.368 40.351 39.000 -0.030 0.000 1.297 451 F HN 0.276 nan 8.300 nan 0.000 0.486 452 R N 2.170 122.746 120.500 0.126 0.000 2.441 452 R HA 0.449 4.789 4.340 0.000 0.000 0.284 452 R C 0.148 176.539 176.300 0.153 0.000 1.070 452 R CA -0.645 55.521 56.100 0.110 0.000 1.047 452 R CB 1.012 31.334 30.300 0.036 0.000 1.016 452 R HN 0.464 nan 8.270 nan 0.000 0.477 453 S N 1.170 116.935 115.700 0.109 0.000 2.565 453 S HA 0.328 4.798 4.470 0.000 0.000 0.276 453 S C -0.283 174.373 174.600 0.092 0.000 1.326 453 S CA 0.117 58.377 58.200 0.101 0.000 1.045 453 S CB 0.602 63.840 63.200 0.064 0.000 0.918 453 S HN 0.603 nan 8.310 nan 0.000 0.505 454 T N 2.398 117.019 114.554 0.112 0.000 2.843 454 T HA 0.266 4.616 4.350 0.000 0.000 0.337 454 T C 0.267 175.032 174.700 0.110 0.000 1.754 454 T CA -0.688 61.466 62.100 0.090 0.000 1.052 454 T CB 1.224 70.139 68.868 0.078 0.000 1.588 454 T HN 0.710 nan 8.240 nan 0.000 0.493 455 R N 0.696 121.235 120.500 0.066 0.000 2.237 455 R HA 0.161 4.501 4.340 0.000 0.000 0.195 455 R C 0.733 177.024 176.300 -0.016 0.000 0.956 455 R CA 0.226 56.355 56.100 0.048 0.000 1.029 455 R CB 0.133 30.450 30.300 0.029 0.000 0.972 455 R HN 0.733 nan 8.270 nan 0.000 0.493 456 Q N 0.687 120.472 119.800 -0.026 0.000 2.354 456 Q HA -0.119 4.221 4.340 0.000 0.000 0.310 456 Q C -0.021 175.873 176.000 -0.175 0.000 1.104 456 Q CA 0.375 56.135 55.803 -0.071 0.000 0.968 456 Q CB 0.391 29.105 28.738 -0.041 0.000 1.251 456 Q HN 0.246 nan 8.270 nan 0.000 0.411 457 I N 2.569 123.022 120.570 -0.195 0.000 2.664 457 I HA 0.080 4.250 4.170 0.000 0.000 0.291 457 I C -0.343 175.645 176.117 -0.214 0.000 1.120 457 I CA 0.422 61.544 61.300 -0.296 0.000 1.503 457 I CB -0.383 37.487 38.000 -0.215 0.000 1.506 457 I HN 0.777 nan 8.210 nan 0.000 0.621 458 S N 1.635 117.222 115.700 -0.187 0.000 4.640 458 S HA 0.255 4.725 4.470 0.000 0.000 0.157 458 S C 0.187 174.778 174.600 -0.015 0.000 0.963 458 S CA -0.267 57.887 58.200 -0.077 0.000 1.235 458 S CB 0.240 63.420 63.200 -0.034 0.000 1.848 458 S HN 0.442 nan 8.310 nan 0.000 0.751 459 N N 1.873 120.594 118.700 0.034 0.000 2.498 459 N HA 0.307 5.047 4.740 0.000 0.000 0.277 459 N C -1.242 174.464 175.510 0.327 0.000 1.208 459 N CA 0.331 53.462 53.050 0.136 0.000 1.029 459 N CB -0.396 38.142 38.487 0.085 0.000 1.403 459 N HN 0.131 nan 8.380 nan 0.000 0.500 460 F N 1.686 121.712 119.950 0.126 0.000 2.523 460 F HA 0.569 5.096 4.527 0.000 0.000 0.329 460 F C -1.711 174.162 175.800 0.121 0.000 1.061 460 F CA -2.790 55.275 58.000 0.110 0.000 0.967 460 F CB 0.838 39.856 39.000 0.031 0.000 1.218 460 F HN 0.229 nan 8.300 nan 0.000 0.480 461 P HA 0.539 nan 4.420 nan 0.000 0.274 461 P C -1.192 175.878 177.300 -0.382 0.000 1.237 461 P CA -0.183 62.623 63.100 -0.490 0.000 0.793 461 P CB 1.241 32.532 31.700 -0.681 0.000 0.977 462 V N -0.420 119.211 119.914 -0.473 0.000 3.301 462 V HA 0.125 4.245 4.120 0.000 0.000 0.291 462 V C 0.738 176.680 176.094 -0.253 0.000 1.549 462 V CA -0.576 61.537 62.300 -0.312 0.000 1.061 462 V CB 1.837 33.406 31.823 -0.423 0.000 1.154 462 V HN 0.355 nan 8.190 nan 0.000 0.466 463 V N -2.290 117.588 119.914 -0.060 0.000 3.645 463 V HA 0.807 4.927 4.120 0.000 0.000 0.275 463 V C 0.701 176.821 176.094 0.043 0.000 1.356 463 V CA 1.471 63.759 62.300 -0.020 0.000 1.051 463 V CB 0.180 32.006 31.823 0.004 0.000 0.828 463 V HN 1.290 nan 8.190 nan 0.000 0.441 464 G N -0.316 108.582 108.800 0.164 0.000 3.326 464 G HA2 0.639 4.599 3.960 0.000 0.000 0.138 464 G HA3 0.639 4.599 3.960 0.000 0.000 0.138 464 G C -0.331 174.734 174.900 0.275 0.000 1.172 464 G CA 0.576 45.785 45.100 0.181 0.000 1.485 464 G HN 1.513 nan 8.290 nan 0.000 0.725 465 A N -0.177 122.731 122.820 0.147 0.000 1.668 465 A HA 0.580 4.900 4.320 0.000 0.000 0.256 465 A C -0.798 176.793 177.584 0.011 0.000 0.976 465 A CA 0.342 52.410 52.037 0.053 0.000 0.862 465 A CB 0.039 19.045 19.000 0.011 0.000 0.979 465 A HN 0.531 nan 8.150 nan 0.000 0.330 466 E N 1.189 121.414 120.200 0.043 0.000 2.808 466 E HA 0.804 5.154 4.350 0.000 0.000 0.213 466 E C -0.938 175.695 176.600 0.056 0.000 0.784 466 E CA -0.670 55.765 56.400 0.059 0.000 1.154 466 E CB 0.637 30.428 29.700 0.152 0.000 1.693 466 E HN 0.499 nan 8.360 nan 0.000 0.422 467 L N 1.170 122.446 121.223 0.088 0.000 2.333 467 L HA 0.441 4.781 4.340 0.000 0.000 0.263 467 L C -0.629 176.298 176.870 0.095 0.000 1.014 467 L CA -0.673 54.210 54.840 0.073 0.000 0.820 467 L CB 1.026 43.130 42.059 0.074 0.000 1.352 467 L HN 0.489 nan 8.230 nan 0.000 0.421 468 L N 3.573 124.842 121.223 0.077 0.000 2.265 468 L HA 0.625 4.965 4.340 0.000 0.000 0.289 468 L C -2.148 174.761 176.870 0.065 0.000 1.033 468 L CA -1.094 53.796 54.840 0.083 0.000 0.814 468 L CB 1.036 43.143 42.059 0.080 0.000 1.203 468 L HN 0.375 nan 8.230 nan 0.000 0.423 469 P HA -0.132 nan 4.420 nan 0.000 0.250 469 P C -1.016 176.277 177.300 -0.013 0.000 1.095 469 P CA 0.630 63.713 63.100 -0.028 0.000 0.774 469 P CB 0.062 31.683 31.700 -0.132 0.000 0.678 470 V N 3.578 123.516 119.914 0.040 0.000 3.002 470 V HA 0.344 4.464 4.120 0.000 0.000 0.259 470 V C -0.830 175.399 176.094 0.226 0.000 1.748 470 V CA -0.534 61.812 62.300 0.077 0.000 0.954 470 V CB 2.153 34.001 31.823 0.042 0.000 1.323 470 V HN 0.721 nan 8.190 nan 0.000 0.458 471 H N 0.921 119.978 119.070 -0.023 0.000 2.887 471 H HA 0.759 5.315 4.556 0.000 0.000 0.290 471 H C -0.817 174.502 175.328 -0.016 0.000 1.429 471 H CA 0.038 56.077 56.048 -0.015 0.000 1.137 471 H CB 2.413 32.170 29.762 -0.009 0.000 1.824 471 H HN 0.701 nan 8.280 nan 0.000 0.520 472 S N -0.755 114.977 115.700 0.053 0.000 2.815 472 S HA 0.395 4.865 4.470 0.000 0.000 0.296 472 S C -1.603 172.980 174.600 -0.028 0.000 1.224 472 S CA -0.779 57.426 58.200 0.008 0.000 0.938 472 S CB 1.911 65.088 63.200 -0.038 0.000 1.285 472 S HN 0.527 nan 8.310 nan 0.000 0.549 473 K N 0.225 120.560 120.400 -0.107 0.000 2.469 473 K HA 0.852 5.172 4.320 0.000 0.000 0.268 473 K C -1.683 174.605 176.600 -0.520 0.000 1.027 473 K CA -0.946 55.169 56.287 -0.287 0.000 0.893 473 K CB 1.755 34.115 32.500 -0.233 0.000 1.460 473 K HN 0.464 nan 8.250 nan 0.000 0.449 474 S N 0.157 115.251 115.700 -1.010 0.000 2.523 474 S HA 0.252 4.722 4.470 0.000 0.000 0.335 474 S C -1.184 172.988 174.600 -0.714 0.000 0.817 474 S CA -0.582 57.126 58.200 -0.821 0.000 0.800 474 S CB -0.125 62.875 63.200 -0.333 0.000 1.106 474 S HN 0.696 nan 8.310 nan 0.000 0.490 475 F N 0.585 120.575 119.950 0.067 0.000 1.901 475 F HA 0.628 5.155 4.527 0.000 0.000 0.239 475 F C 0.025 175.928 175.800 0.172 0.000 1.133 475 F CA -0.389 57.658 58.000 0.079 0.000 1.271 475 F CB 0.191 39.238 39.000 0.077 0.000 1.652 475 F HN 0.516 nan 8.300 nan 0.000 0.543 476 Y N 1.690 122.247 120.300 0.429 0.000 3.018 476 Y HA 0.228 4.778 4.550 0.000 0.000 0.231 476 Y C -0.757 175.247 175.900 0.172 0.000 0.885 476 Y CA -1.802 56.425 58.100 0.212 0.000 1.177 476 Y CB -0.825 37.719 38.460 0.140 0.000 1.150 476 Y HN 0.190 nan 8.280 nan 0.000 0.542 477 N N 2.234 121.083 118.700 0.248 0.000 2.383 477 N HA -0.063 4.677 4.740 0.000 0.000 0.295 477 N C 1.182 176.663 175.510 -0.048 0.000 1.281 477 N CA 0.642 53.753 53.050 0.102 0.000 1.048 477 N CB 0.205 38.758 38.487 0.109 0.000 1.455 477 N HN 0.359 nan 8.380 nan 0.000 0.488 478 D N 1.335 121.663 120.400 -0.119 0.000 2.453 478 D HA -0.251 4.389 4.640 0.000 0.000 0.204 478 D C -0.166 176.060 176.300 -0.123 0.000 1.015 478 D CA 1.247 55.135 54.000 -0.188 0.000 0.950 478 D CB 0.172 40.901 40.800 -0.117 0.000 0.874 478 D HN 0.691 nan 8.370 nan 0.000 0.464 479 Q N -0.727 119.012 119.800 -0.101 0.000 2.534 479 Q HA 0.329 4.669 4.340 0.000 0.000 0.223 479 Q C 0.483 176.475 176.000 -0.014 0.000 1.239 479 Q CA -0.282 55.477 55.803 -0.073 0.000 0.936 479 Q CB 1.010 29.675 28.738 -0.121 0.000 1.457 479 Q HN 0.104 nan 8.270 nan 0.000 0.547 480 A N 1.694 124.523 122.820 0.014 0.000 2.140 480 A HA 0.149 4.469 4.320 0.000 0.000 0.199 480 A C 1.008 178.616 177.584 0.039 0.000 1.416 480 A CA 0.059 52.102 52.037 0.011 0.000 1.018 480 A CB 0.828 19.811 19.000 -0.028 0.000 1.117 480 A HN 0.463 nan 8.150 nan 0.000 0.480 481 V N -1.351 118.605 119.914 0.070 0.000 3.432 481 V HA 0.140 4.260 4.120 0.000 0.000 0.298 481 V C 1.465 177.598 176.094 0.066 0.000 1.464 481 V CA 0.033 62.364 62.300 0.052 0.000 1.046 481 V CB -0.500 31.335 31.823 0.020 0.000 0.887 481 V HN 0.534 nan 8.190 nan 0.000 0.441 482 Y N 0.950 121.233 120.300 -0.028 0.000 2.096 482 Y HA -0.234 4.316 4.550 0.000 0.000 0.278 482 Y C 2.314 178.200 175.900 -0.024 0.000 1.192 482 Y CA 2.486 60.567 58.100 -0.031 0.000 1.143 482 Y CB -0.136 38.305 38.460 -0.033 0.000 0.963 482 Y HN 0.288 nan 8.280 nan 0.000 0.505 483 S N 0.238 116.016 115.700 0.129 0.000 3.122 483 S HA 0.012 4.482 4.470 0.000 0.000 0.249 483 S C 1.207 175.834 174.600 0.044 0.000 1.334 483 S CA -0.074 58.170 58.200 0.075 0.000 1.251 483 S CB -0.451 62.802 63.200 0.088 0.000 1.034 483 S HN 0.543 nan 8.310 nan 0.000 0.478 484 Q N 0.593 120.399 119.800 0.010 0.000 2.313 484 Q HA 0.246 4.586 4.340 0.000 0.000 0.263 484 Q C 0.549 176.552 176.000 0.005 0.000 0.820 484 Q CA 0.257 56.069 55.803 0.015 0.000 0.974 484 Q CB 0.203 28.946 28.738 0.009 0.000 1.156 484 Q HN 0.590 nan 8.270 nan 0.000 0.517 485 L N 0.837 122.023 121.223 -0.061 0.000 2.959 485 L HA 0.338 4.678 4.340 0.000 0.000 0.259 485 L C 1.582 178.331 176.870 -0.201 0.000 1.185 485 L CA 0.053 54.833 54.840 -0.099 0.000 0.998 485 L CB 0.842 42.799 42.059 -0.171 0.000 1.337 485 L HN 0.127 nan 8.230 nan 0.000 0.555 486 I N 0.419 120.920 120.570 -0.115 0.000 3.854 486 I HA -0.005 4.165 4.170 0.000 0.000 0.312 486 I C 1.143 177.245 176.117 -0.024 0.000 1.273 486 I CA 0.528 61.763 61.300 -0.109 0.000 1.298 486 I CB 0.376 38.354 38.000 -0.037 0.000 1.071 486 I HN 0.376 nan 8.210 nan 0.000 0.428 487 R N -0.434 120.104 120.500 0.064 0.000 2.615 487 R HA 0.178 4.518 4.340 0.000 0.000 0.448 487 R C 0.650 177.062 176.300 0.187 0.000 1.009 487 R CA -0.191 55.980 56.100 0.120 0.000 1.111 487 R CB -0.644 29.708 30.300 0.087 0.000 1.461 487 R HN -0.010 nan 8.270 nan 0.000 0.587 488 Q N 0.307 120.308 119.800 0.335 0.000 2.188 488 Q HA 0.349 4.689 4.340 0.000 0.000 0.212 488 Q C -0.632 175.504 176.000 0.227 0.000 0.846 488 Q CA 0.097 56.057 55.803 0.262 0.000 0.989 488 Q CB 0.210 29.090 28.738 0.237 0.000 1.114 488 Q HN 0.516 nan 8.270 nan 0.000 0.488 489 F N 0.134 120.086 119.950 0.003 0.000 2.791 489 F HA 0.266 4.793 4.527 0.000 0.000 0.316 489 F C -0.372 175.430 175.800 0.003 0.000 1.134 489 F CA -0.488 57.512 58.000 0.001 0.000 1.222 489 F CB 0.873 39.870 39.000 -0.005 0.000 1.034 489 F HN -0.111 nan 8.300 nan 0.000 0.516 490 T N 0.046 114.683 114.554 0.138 0.000 0.547 490 T HA 0.012 4.362 4.350 0.000 0.000 0.773 490 T C -0.220 174.525 174.700 0.075 0.000 0.992 490 T CA 0.045 62.195 62.100 0.083 0.000 4.073 490 T CB -1.173 67.725 68.868 0.051 0.000 2.301 490 T HN 0.690 nan 8.240 nan 0.000 0.397 491 S N 2.097 117.831 115.700 0.057 0.000 2.647 491 S HA 0.786 5.256 4.470 0.000 0.000 0.276 491 S C -0.924 173.695 174.600 0.033 0.000 1.184 491 S CA -0.736 57.488 58.200 0.041 0.000 1.025 491 S CB 1.695 64.917 63.200 0.038 0.000 1.238 491 S HN 1.165 nan 8.310 nan 0.000 0.472 492 L N -0.093 121.142 121.223 0.020 0.000 2.563 492 L HA 0.915 5.255 4.340 0.000 0.000 0.255 492 L C -1.057 175.816 176.870 0.005 0.000 1.444 492 L CA -0.390 54.456 54.840 0.010 0.000 1.526 492 L CB 1.672 43.733 42.059 0.003 0.000 1.929 492 L HN 1.218 nan 8.230 nan 0.000 0.563 493 T N -3.032 111.521 114.554 -0.002 0.000 2.717 493 T HA 0.204 4.554 4.350 0.000 0.000 0.315 493 T C -0.346 174.389 174.700 0.059 0.000 1.746 493 T CA -0.679 61.428 62.100 0.013 0.000 1.001 493 T CB 0.935 69.825 68.868 0.036 0.000 1.673 493 T HN 0.682 nan 8.240 nan 0.000 0.498 494 H N -0.019 119.046 119.070 -0.009 0.000 1.949 494 H HA -0.052 4.504 4.556 0.000 0.000 0.295 494 H C 1.666 176.998 175.328 0.008 0.000 2.501 494 H CA 2.052 58.090 56.048 -0.018 0.000 1.373 494 H CB 0.058 29.788 29.762 -0.052 0.000 1.744 494 H HN 0.496 nan 8.280 nan 0.000 0.740 495 V N -2.190 117.811 119.914 0.145 0.000 3.380 495 V HA 0.139 4.259 4.120 0.000 0.000 0.307 495 V C 0.537 176.794 176.094 0.272 0.000 1.434 495 V CA 0.151 62.516 62.300 0.107 0.000 1.075 495 V CB 0.049 31.892 31.823 0.034 0.000 0.954 495 V HN 0.362 nan 8.190 nan 0.000 0.444 496 F N 1.077 121.022 119.950 -0.008 0.000 2.622 496 F HA 0.525 5.052 4.527 -0.000 0.000 0.288 496 F C 0.827 176.633 175.800 0.010 0.000 1.120 496 F CA -0.362 57.644 58.000 0.010 0.000 1.423 496 F CB 0.267 39.296 39.000 0.047 0.000 1.127 496 F HN 0.305 nan 8.300 nan 0.000 0.588 497 N N -0.541 118.261 118.700 0.171 0.000 2.519 497 N HA 0.339 5.079 4.740 0.000 0.000 0.286 497 N C 0.494 175.922 175.510 -0.136 0.000 1.079 497 N CA -0.110 52.955 53.050 0.025 0.000 0.878 497 N CB 1.644 40.190 38.487 0.097 0.000 1.375 497 N HN -0.071 nan 8.380 nan 0.000 0.514 498 R N 1.232 121.445 120.500 -0.479 0.000 2.342 498 R HA 0.305 4.645 4.340 0.000 0.000 0.204 498 R C -0.398 175.625 176.300 -0.462 0.000 0.882 498 R CA 0.418 56.181 56.100 -0.563 0.000 1.041 498 R CB 0.509 30.309 30.300 -0.833 0.000 1.188 498 R HN 0.387 nan 8.270 nan 0.000 0.598 499 F N 0.910 120.902 119.950 0.071 0.000 2.325 499 F HA 0.432 4.959 4.527 -0.000 0.000 0.369 499 F C -1.852 173.981 175.800 0.056 0.000 1.095 499 F CA -2.598 55.435 58.000 0.055 0.000 1.082 499 F CB 1.064 40.092 39.000 0.046 0.000 1.289 499 F HN -0.155 nan 8.300 nan 0.000 0.462 500 P HA 0.014 nan 4.420 nan 0.000 0.217 500 P C 0.472 177.850 177.300 0.130 0.000 1.153 500 P CA 1.087 64.269 63.100 0.136 0.000 0.843 500 P CB 0.478 32.235 31.700 0.094 0.000 0.794 501 E N -1.186 119.082 120.200 0.113 0.000 2.496 501 E HA 0.132 4.482 4.350 0.000 0.000 0.200 501 E C 1.152 177.790 176.600 0.064 0.000 1.016 501 E CA -0.186 56.266 56.400 0.086 0.000 0.962 501 E CB -0.479 29.259 29.700 0.063 0.000 1.071 501 E HN 0.168 nan 8.360 nan 0.000 0.457 502 N N 0.649 119.395 118.700 0.076 0.000 2.063 502 N HA -0.192 4.548 4.740 0.000 0.000 0.192 502 N C 1.016 176.531 175.510 0.008 0.000 1.071 502 N CA 1.747 54.798 53.050 0.001 0.000 0.858 502 N CB 0.203 38.681 38.487 -0.014 0.000 1.050 502 N HN -0.004 nan 8.380 nan 0.000 0.434 503 Q N -3.215 116.621 119.800 0.060 0.000 7.948 503 Q HA -0.039 4.301 4.340 0.000 0.000 0.369 503 Q C 1.099 177.183 176.000 0.139 0.000 0.947 503 Q CA 0.804 56.694 55.803 0.145 0.000 0.540 503 Q CB -1.436 27.431 28.738 0.214 0.000 0.156 503 Q HN 0.293 nan 8.270 nan 0.000 0.899 504 I N 1.021 121.604 120.570 0.022 0.000 2.036 504 I HA -0.176 3.994 4.170 0.000 0.000 0.231 504 I C 0.642 176.720 176.117 -0.066 0.000 1.044 504 I CA 1.346 62.610 61.300 -0.060 0.000 1.315 504 I CB -0.287 37.601 38.000 -0.187 0.000 1.051 504 I HN 0.158 nan 8.210 nan 0.000 0.391 505 L N 1.607 122.759 121.223 -0.119 0.000 2.536 505 L HA 0.330 4.670 4.340 0.000 0.000 0.282 505 L C 0.152 177.047 176.870 0.041 0.000 1.147 505 L CA 0.162 54.944 54.840 -0.096 0.000 0.936 505 L CB -0.959 40.889 42.059 -0.351 0.000 1.279 505 L HN 0.155 nan 8.230 nan 0.000 0.461 506 A N 3.299 126.160 122.820 0.069 0.000 2.299 506 A HA 0.800 5.120 4.320 0.000 0.000 0.332 506 A C 0.016 177.667 177.584 0.112 0.000 1.131 506 A CA -0.894 51.211 52.037 0.113 0.000 0.844 506 A CB 0.815 19.877 19.000 0.104 0.000 1.251 506 A HN 0.694 nan 8.150 nan 0.000 0.486 507 R N 1.313 121.884 120.500 0.119 0.000 2.316 507 R HA 0.460 4.800 4.340 0.000 0.000 0.314 507 R C -2.634 173.709 176.300 0.070 0.000 1.069 507 R CA -0.757 55.405 56.100 0.103 0.000 0.959 507 R CB 0.217 30.588 30.300 0.119 0.000 0.987 507 R HN 0.404 nan 8.270 nan 0.000 0.446 508 P HA 0.283 nan 4.420 nan 0.000 0.297 508 P C -2.449 174.881 177.300 0.050 0.000 1.342 508 P CA -1.478 61.639 63.100 0.029 0.000 0.801 508 P CB 1.479 33.178 31.700 -0.001 0.000 0.920 509 P HA 0.364 nan 4.420 nan 0.000 0.194 509 P C -0.679 176.643 177.300 0.035 0.000 1.105 509 P CA 0.283 63.410 63.100 0.044 0.000 0.797 509 P CB 0.202 31.919 31.700 0.028 0.000 0.687 510 A N -0.971 121.858 122.820 0.016 0.000 1.331 510 A HA 0.331 4.651 4.320 0.000 0.000 0.223 510 A C -2.716 174.875 177.584 0.012 0.000 1.297 510 A CA -0.850 51.195 52.037 0.014 0.000 1.172 510 A CB -1.189 17.823 19.000 0.021 0.000 0.760 510 A HN 0.115 nan 8.150 nan 0.000 0.547 511 P HA 0.204 nan 4.420 nan 0.000 0.304 511 P C 0.364 177.709 177.300 0.074 0.000 1.332 511 P CA 0.891 64.003 63.100 0.020 0.000 0.807 511 P CB 0.059 31.762 31.700 0.005 0.000 1.545 512 T N -2.553 112.076 114.554 0.126 0.000 2.912 512 T HA 0.653 5.003 4.350 0.000 0.000 0.326 512 T C -0.221 174.575 174.700 0.160 0.000 1.080 512 T CA -0.638 61.599 62.100 0.228 0.000 1.000 512 T CB -0.347 68.776 68.868 0.425 0.000 1.008 512 T HN 0.323 nan 8.240 nan 0.000 0.473 513 I N 2.383 123.027 120.570 0.124 0.000 5.632 513 I HA -0.082 4.088 4.170 0.000 0.000 0.308 513 I C 0.018 176.139 176.117 0.006 0.000 1.815 513 I CA -0.064 61.261 61.300 0.042 0.000 1.960 513 I CB -0.553 37.462 38.000 0.026 0.000 3.362 513 I HN 0.892 nan 8.210 nan 0.000 0.222 514 T N 2.387 116.924 114.554 -0.028 0.000 2.897 514 T HA 0.827 5.177 4.350 0.000 0.000 0.278 514 T C 0.388 175.045 174.700 -0.071 0.000 0.981 514 T CA -0.569 61.510 62.100 -0.035 0.000 0.973 514 T CB 2.190 71.056 68.868 -0.003 0.000 1.092 514 T HN 0.757 nan 8.240 nan 0.000 0.543 515 T N -1.377 113.150 114.554 -0.045 0.000 3.335 515 T HA 0.587 4.937 4.350 0.000 0.000 0.321 515 T C -1.157 173.533 174.700 -0.017 0.000 0.960 515 T CA -0.641 61.431 62.100 -0.046 0.000 1.034 515 T CB 0.415 69.254 68.868 -0.048 0.000 1.040 515 T HN 0.512 nan 8.240 nan 0.000 0.454 516 V N 2.315 122.221 119.914 -0.013 0.000 3.040 516 V HA 0.790 4.910 4.120 0.000 0.000 0.312 516 V C 0.357 176.457 176.094 0.012 0.000 1.115 516 V CA -1.055 61.254 62.300 0.015 0.000 0.998 516 V CB 2.207 34.050 31.823 0.033 0.000 1.042 516 V HN 1.011 nan 8.190 nan 0.000 0.433 517 S N 1.208 116.922 115.700 0.022 0.000 2.586 517 S HA 0.687 5.157 4.470 0.000 0.000 0.274 517 S C -0.562 174.046 174.600 0.012 0.000 1.281 517 S CA -0.192 58.015 58.200 0.011 0.000 1.035 517 S CB 0.984 64.191 63.200 0.011 0.000 0.962 517 S HN 0.809 nan 8.310 nan 0.000 0.512 518 E N 1.232 121.439 120.200 0.011 0.000 2.460 518 E HA 0.471 4.821 4.350 0.000 0.000 0.277 518 E C -1.473 175.148 176.600 0.035 0.000 1.010 518 E CA -0.827 55.587 56.400 0.022 0.000 0.838 518 E CB 1.090 30.812 29.700 0.036 0.000 1.448 518 E HN 0.510 nan 8.360 nan 0.000 0.462 519 N N 0.408 119.143 118.700 0.058 0.000 2.697 519 N HA 0.354 5.094 4.740 0.000 0.000 0.253 519 N C -1.835 173.792 175.510 0.196 0.000 1.604 519 N CA 0.047 53.186 53.050 0.149 0.000 0.772 519 N CB 1.686 40.212 38.487 0.065 0.000 1.267 519 N HN 0.096 nan 8.380 nan 0.000 0.510 520 V N 0.992 120.970 119.914 0.105 0.000 3.048 520 V HA 0.474 4.594 4.120 0.000 0.000 0.303 520 V C -1.926 174.133 176.094 -0.058 0.000 1.214 520 V CA -1.408 60.939 62.300 0.077 0.000 0.984 520 V CB 2.518 34.371 31.823 0.050 0.000 1.054 520 V HN 0.213 nan 8.190 nan 0.000 0.430 521 P HA 0.012 nan 4.420 nan 0.000 0.294 521 P C -0.192 176.970 177.300 -0.231 0.000 1.852 521 P CA 1.183 64.221 63.100 -0.103 0.000 1.597 521 P CB 0.205 31.884 31.700 -0.035 0.000 0.545 522 A N -3.613 119.068 122.820 -0.232 0.000 2.155 522 A HA 0.136 4.456 4.320 0.000 0.000 0.227 522 A C 0.108 177.611 177.584 -0.136 0.000 2.879 522 A CA -0.484 51.336 52.037 -0.361 0.000 1.908 522 A CB -1.885 16.682 19.000 -0.721 0.000 0.202 522 A HN 0.404 nan 8.150 nan 0.000 0.800 523 L N -0.221 120.956 121.223 -0.076 0.000 4.572 523 L HA -0.082 4.258 4.340 0.000 0.000 0.575 523 L C 1.127 177.998 176.870 0.002 0.000 1.264 523 L CA 2.419 57.242 54.840 -0.027 0.000 0.498 523 L CB 0.343 42.388 42.059 -0.024 0.000 0.386 523 L HN 1.247 nan 8.230 nan 0.000 1.143 524 T N -0.453 114.090 114.554 -0.018 0.000 2.864 524 T HA 0.534 4.884 4.350 0.000 0.000 0.299 524 T C -1.042 173.598 174.700 -0.100 0.000 1.011 524 T CA -0.776 61.316 62.100 -0.013 0.000 0.975 524 T CB 0.713 69.569 68.868 -0.020 0.000 0.962 524 T HN 0.602 nan 8.240 nan 0.000 0.448 525 D N 3.382 123.823 120.400 0.068 0.000 2.280 525 D HA 0.436 5.076 4.640 0.000 0.000 0.236 525 D C -0.077 176.407 176.300 0.307 0.000 1.082 525 D CA -0.260 53.792 54.000 0.087 0.000 0.834 525 D CB 0.717 41.555 40.800 0.063 0.000 1.100 525 D HN 0.525 nan 8.370 nan 0.000 0.486 526 H N 1.118 120.168 119.070 -0.032 0.000 3.513 526 H HA 0.825 5.381 4.556 -0.000 0.000 0.278 526 H C 0.852 176.161 175.328 -0.031 0.000 1.683 526 H CA -0.426 55.598 56.048 -0.041 0.000 1.552 526 H CB 0.727 30.437 29.762 -0.087 0.000 1.474 526 H HN 0.557 nan 8.280 nan 0.000 0.870 527 G N -1.430 107.425 108.800 0.092 0.000 3.356 527 G HA2 0.484 4.444 3.960 0.000 0.000 0.178 527 G HA3 0.484 4.444 3.960 0.000 0.000 0.178 527 G C -0.631 174.278 174.900 0.015 0.000 1.175 527 G CA 0.242 45.354 45.100 0.020 0.000 0.840 527 G HN 0.680 nan 8.290 nan 0.000 0.658 528 T N -1.824 112.728 114.554 -0.004 0.000 2.770 528 T HA 0.559 4.909 4.350 0.000 0.000 0.323 528 T C -2.389 172.304 174.700 -0.011 0.000 1.683 528 T CA -0.324 61.773 62.100 -0.006 0.000 1.024 528 T CB 1.440 70.311 68.868 0.006 0.000 1.557 528 T HN 0.666 nan 8.240 nan 0.000 0.494 529 L N 2.973 124.189 121.223 -0.012 0.000 2.591 529 L HA 0.597 4.937 4.340 0.000 0.000 0.257 529 L C -1.980 174.879 176.870 -0.018 0.000 0.935 529 L CA -1.009 53.820 54.840 -0.018 0.000 0.873 529 L CB 2.212 44.252 42.059 -0.032 0.000 1.397 529 L HN 0.691 nan 8.230 nan 0.000 0.414 530 P HA 0.286 nan 4.420 nan 0.000 0.281 530 P C -1.054 176.199 177.300 -0.079 0.000 1.274 530 P CA -0.213 62.859 63.100 -0.046 0.000 0.794 530 P CB 0.904 32.574 31.700 -0.050 0.000 1.201 531 L N -2.191 118.937 121.223 -0.159 0.000 2.816 531 L HA 0.472 4.812 4.340 0.000 0.000 0.262 531 L C 0.527 177.266 176.870 -0.218 0.000 1.106 531 L CA -0.721 54.034 54.840 -0.141 0.000 0.973 531 L CB 1.753 43.791 42.059 -0.034 0.000 1.570 531 L HN 0.607 nan 8.230 nan 0.000 0.379 532 R N -0.166 120.272 120.500 -0.102 0.000 2.720 532 R HA 0.568 4.909 4.340 0.000 0.000 0.100 532 R C -1.449 174.864 176.300 0.021 0.000 1.008 532 R CA -0.197 55.862 56.100 -0.070 0.000 0.823 532 R CB 0.302 30.575 30.300 -0.045 0.000 0.714 532 R HN 0.528 nan 8.270 nan 0.000 0.365 533 N N -0.851 117.869 118.700 0.034 0.000 2.751 533 N HA 0.391 5.131 4.740 0.000 0.000 0.234 533 N C -1.989 173.543 175.510 0.037 0.000 1.403 533 N CA -0.629 52.463 53.050 0.071 0.000 0.747 533 N CB 1.935 40.463 38.487 0.069 0.000 1.326 533 N HN 0.491 nan 8.380 nan 0.000 0.532 534 S N 1.117 116.827 115.700 0.017 0.000 2.585 534 S HA 0.137 4.607 4.470 0.000 0.000 0.335 534 S C -1.783 172.782 174.600 -0.059 0.000 0.747 534 S CA -0.616 57.569 58.200 -0.026 0.000 0.747 534 S CB 0.127 63.312 63.200 -0.025 0.000 1.052 534 S HN 0.302 nan 8.310 nan 0.000 0.522 535 I N 3.986 124.493 120.570 -0.105 0.000 2.347 535 I HA 0.360 4.530 4.170 0.000 0.000 0.283 535 I C 1.408 177.425 176.117 -0.167 0.000 1.058 535 I CA -0.076 61.140 61.300 -0.141 0.000 1.202 535 I CB 0.029 37.912 38.000 -0.195 0.000 1.386 535 I HN 0.700 nan 8.210 nan 0.000 0.475 536 G N 3.892 112.620 108.800 -0.120 0.000 2.527 536 G HA2 0.317 4.277 3.960 0.000 0.000 0.279 536 G HA3 0.317 4.277 3.960 0.000 0.000 0.279 536 G C 0.859 175.681 174.900 -0.128 0.000 1.374 536 G CA 0.365 45.396 45.100 -0.115 0.000 1.053 536 G HN 0.664 nan 8.290 nan 0.000 0.539 537 G N -2.140 106.599 108.800 -0.101 0.000 2.834 537 G HA2 0.341 4.301 3.960 0.000 0.000 0.198 537 G HA3 0.341 4.301 3.960 0.000 0.000 0.198 537 G C 0.178 175.053 174.900 -0.042 0.000 1.070 537 G CA 0.439 45.488 45.100 -0.085 0.000 0.771 537 G HN 0.626 nan 8.290 nan 0.000 0.601 538 V N 1.520 121.413 119.914 -0.036 0.000 2.617 538 V HA 0.521 4.641 4.120 0.000 0.000 0.298 538 V C -0.219 175.862 176.094 -0.021 0.000 1.048 538 V CA -0.637 61.655 62.300 -0.014 0.000 0.964 538 V CB 1.523 33.342 31.823 -0.006 0.000 1.004 538 V HN 0.235 nan 8.190 nan 0.000 0.466 539 Q N 2.561 122.351 119.800 -0.016 0.000 3.243 539 Q HA 0.662 5.002 4.340 0.000 0.000 0.257 539 Q C -0.621 175.343 176.000 -0.061 0.000 1.069 539 Q CA -0.832 54.947 55.803 -0.039 0.000 0.650 539 Q CB 0.927 29.644 28.738 -0.035 0.000 3.605 539 Q HN 0.838 nan 8.270 nan 0.000 0.336 540 R N -1.162 119.267 120.500 -0.118 0.000 2.906 540 R HA 0.260 4.600 4.340 0.000 0.000 0.282 540 R C -1.476 174.651 176.300 -0.288 0.000 0.943 540 R CA -0.231 55.746 56.100 -0.204 0.000 0.889 540 R CB -1.273 28.969 30.300 -0.098 0.000 1.433 540 R HN 0.153 nan 8.270 nan 0.000 0.345 541 V N 2.041 121.665 119.914 -0.483 0.000 2.377 541 V HA 0.207 4.327 4.120 0.000 0.000 0.254 541 V C 0.418 176.216 176.094 -0.494 0.000 1.060 541 V CA 0.204 62.225 62.300 -0.465 0.000 1.068 541 V CB 0.313 31.874 31.823 -0.436 0.000 1.113 541 V HN 0.710 nan 8.190 nan 0.000 0.484 542 T N 5.928 120.297 114.554 -0.308 0.000 2.952 542 T HA 0.799 5.149 4.350 0.000 0.000 0.286 542 T C -0.076 174.509 174.700 -0.192 0.000 1.024 542 T CA -0.422 61.578 62.100 -0.167 0.000 1.029 542 T CB 1.884 70.808 68.868 0.093 0.000 1.094 542 T HN 0.514 nan 8.240 nan 0.000 0.515 543 I N 0.273 120.787 120.570 -0.093 0.000 2.934 543 I HA 0.681 4.851 4.170 0.000 0.000 0.306 543 I C -0.462 175.678 176.117 0.039 0.000 1.110 543 I CA -1.116 60.130 61.300 -0.090 0.000 1.019 543 I CB 2.549 40.493 38.000 -0.094 0.000 1.227 543 I HN 0.605 nan 8.210 nan 0.000 0.434 544 T N -0.497 114.107 114.554 0.083 0.000 2.865 544 T HA 0.526 4.876 4.350 0.000 0.000 0.294 544 T C -0.858 173.932 174.700 0.150 0.000 1.119 544 T CA -0.734 61.454 62.100 0.147 0.000 1.007 544 T CB 2.751 71.749 68.868 0.216 0.000 1.225 544 T HN 0.549 nan 8.240 nan 0.000 0.515 545 D N -0.601 119.884 120.400 0.142 0.000 2.887 545 D HA 0.646 5.286 4.640 0.000 0.000 0.221 545 D C 0.874 177.235 176.300 0.101 0.000 1.276 545 D CA -0.518 53.541 54.000 0.098 0.000 1.078 545 D CB 0.973 41.817 40.800 0.074 0.000 1.217 545 D HN 0.593 nan 8.370 nan 0.000 0.631 546 A N -0.521 122.337 122.820 0.062 0.000 2.358 546 A HA 0.172 4.492 4.320 0.000 0.000 0.223 546 A C 1.728 179.354 177.584 0.070 0.000 1.218 546 A CA 0.201 52.279 52.037 0.068 0.000 0.942 546 A CB 0.338 19.358 19.000 0.033 0.000 1.005 546 A HN 0.222 nan 8.150 nan 0.000 0.514 547 R N -1.410 119.120 120.500 0.051 0.000 2.123 547 R HA 0.252 4.592 4.340 0.000 0.000 0.209 547 R C -0.607 175.719 176.300 0.045 0.000 1.078 547 R CA 0.304 56.429 56.100 0.042 0.000 1.028 547 R CB 0.310 30.618 30.300 0.012 0.000 0.939 547 R HN 0.224 nan 8.270 nan 0.000 0.463 548 R N -0.704 119.826 120.500 0.049 0.000 0.951 548 R HA -0.092 4.248 4.340 0.000 0.000 0.431 548 R C -0.903 175.413 176.300 0.027 0.000 1.348 548 R CA 0.937 57.069 56.100 0.053 0.000 0.884 548 R CB -0.940 29.393 30.300 0.056 0.000 2.911 548 R HN 0.699 nan 8.270 nan 0.000 0.519 549 R N -1.312 119.205 120.500 0.029 0.000 4.166 549 R HA -0.033 4.307 4.340 0.000 0.000 0.221 549 R C -1.451 174.869 176.300 0.034 0.000 0.779 549 R CA -0.212 55.892 56.100 0.006 0.000 0.665 549 R CB -0.591 29.709 30.300 -0.000 0.000 1.722 549 R HN 1.024 nan 8.270 nan 0.000 0.401 550 T N -0.050 114.529 114.554 0.042 0.000 2.885 550 T HA 0.675 5.025 4.350 0.000 0.000 0.285 550 T C 0.013 174.767 174.700 0.089 0.000 1.019 550 T CA -0.107 62.021 62.100 0.047 0.000 1.010 550 T CB 1.109 69.972 68.868 -0.009 0.000 1.022 550 T HN 1.022 nan 8.240 nan 0.000 0.466 551 C N 4.658 123.971 119.300 0.022 0.000 2.303 551 C HA 0.772 5.232 4.460 0.000 0.000 0.326 551 C C -1.473 173.244 174.990 -0.456 0.000 1.285 551 C CA -1.779 57.086 59.018 -0.255 0.000 1.675 551 C CB 1.049 28.808 27.740 0.030 0.000 2.289 551 C HN 0.771 nan 8.230 nan 0.000 0.512 552 P HA 0.076 nan 4.420 nan 0.000 0.245 552 P C -0.500 176.425 177.300 -0.625 0.000 1.212 552 P CA 0.708 63.427 63.100 -0.634 0.000 0.774 552 P CB -0.316 30.966 31.700 -0.696 0.000 0.999 553 Y N -0.062 120.026 120.300 -0.353 0.000 2.491 553 Y HA 0.474 5.024 4.550 0.000 0.000 0.334 553 Y C 0.128 176.009 175.900 -0.032 0.000 0.969 553 Y CA -0.891 57.120 58.100 -0.148 0.000 1.241 553 Y CB 1.345 39.739 38.460 -0.110 0.000 1.105 553 Y HN -0.404 nan 8.280 nan 0.000 0.503 554 V N 4.152 124.170 119.914 0.174 0.000 4.738 554 V HA -0.148 3.972 4.120 0.000 0.000 0.232 554 V C -0.333 175.852 176.094 0.152 0.000 1.278 554 V CA -1.087 61.321 62.300 0.180 0.000 1.250 554 V CB -0.203 31.690 31.823 0.117 0.000 0.728 554 V HN 0.756 nan 8.190 nan 0.000 0.473 555 Y N 4.030 124.326 120.300 -0.006 0.000 2.571 555 Y HA 0.534 5.084 4.550 0.000 0.000 0.294 555 Y C 0.603 176.349 175.900 -0.258 0.000 1.141 555 Y CA 1.497 59.475 58.100 -0.204 0.000 1.308 555 Y CB 0.217 38.515 38.460 -0.269 0.000 1.002 555 Y HN 0.503 nan 8.280 nan 0.000 0.551 556 K N -0.010 120.127 120.400 -0.437 0.000 2.658 556 K HA 0.658 4.978 4.320 0.000 0.000 0.293 556 K C -1.961 174.620 176.600 -0.033 0.000 1.026 556 K CA -0.197 55.917 56.287 -0.288 0.000 0.871 556 K CB 1.323 33.356 32.500 -0.778 0.000 1.524 556 K HN 0.004 nan 8.250 nan 0.000 0.400 557 A N 2.413 125.300 122.820 0.110 0.000 3.266 557 A HA 0.433 4.753 4.320 0.000 0.000 0.310 557 A C -1.720 175.967 177.584 0.171 0.000 1.066 557 A CA -0.390 51.751 52.037 0.173 0.000 0.839 557 A CB -0.096 19.040 19.000 0.227 0.000 1.192 557 A HN 0.468 nan 8.150 nan 0.000 0.496 558 L N 1.264 122.542 121.223 0.092 0.000 2.264 558 L HA 0.816 5.156 4.340 0.000 0.000 0.287 558 L C 0.007 176.933 176.870 0.093 0.000 1.039 558 L CA 0.291 55.166 54.840 0.059 0.000 0.829 558 L CB 1.097 43.144 42.059 -0.020 0.000 1.211 558 L HN 0.467 nan 8.230 nan 0.000 0.427 559 G N 6.064 114.935 108.800 0.119 0.000 2.618 559 G HA2 0.438 4.398 3.960 0.000 0.000 0.280 559 G HA3 0.438 4.398 3.960 0.000 0.000 0.280 559 G C -0.676 174.252 174.900 0.047 0.000 1.458 559 G CA -0.683 44.466 45.100 0.082 0.000 1.224 559 G HN 0.807 nan 8.290 nan 0.000 0.576 560 I N 0.152 120.733 120.570 0.019 0.000 2.815 560 I HA 0.339 4.509 4.170 0.000 0.000 0.291 560 I C -0.101 176.011 176.117 -0.008 0.000 1.209 560 I CA -0.424 60.895 61.300 0.032 0.000 1.431 560 I CB 0.744 38.768 38.000 0.040 0.000 1.351 560 I HN 0.090 nan 8.210 nan 0.000 0.585 561 V N 4.779 124.699 119.914 0.010 0.000 2.380 561 V HA 0.538 4.659 4.120 0.000 0.000 0.286 561 V C -0.065 176.021 176.094 -0.013 0.000 1.015 561 V CA -0.280 62.010 62.300 -0.016 0.000 0.834 561 V CB 0.735 32.558 31.823 -0.001 0.000 1.009 561 V HN 0.964 nan 8.190 nan 0.000 0.428 562 S N 4.984 120.671 115.700 -0.021 0.000 2.541 562 S HA 0.845 5.315 4.470 0.000 0.000 0.280 562 S C -3.310 171.289 174.600 -0.002 0.000 1.112 562 S CA -1.676 56.514 58.200 -0.016 0.000 0.925 562 S CB 2.956 66.149 63.200 -0.011 0.000 1.067 562 S HN 0.418 nan 8.310 nan 0.000 0.479 563 P HA 0.389 nan 4.420 nan 0.000 0.293 563 P C -1.023 176.346 177.300 0.114 0.000 1.300 563 P CA -0.464 62.680 63.100 0.075 0.000 0.792 563 P CB 0.520 32.289 31.700 0.115 0.000 0.925 564 R N 3.467 124.036 120.500 0.116 0.000 2.246 564 R HA 0.418 4.758 4.340 0.000 0.000 0.332 564 R C -0.414 175.970 176.300 0.140 0.000 0.974 564 R CA -0.846 55.322 56.100 0.115 0.000 0.837 564 R CB 0.380 30.721 30.300 0.068 0.000 1.145 564 R HN 0.205 nan 8.270 nan 0.000 0.467 565 V N 4.045 124.066 119.914 0.180 0.000 3.086 565 V HA -0.229 3.891 4.120 0.000 0.000 0.273 565 V C 0.174 176.311 176.094 0.072 0.000 1.480 565 V CA 1.060 63.450 62.300 0.149 0.000 1.481 565 V CB 0.294 32.204 31.823 0.146 0.000 0.944 565 V HN 0.761 nan 8.190 nan 0.000 0.532 566 L N 3.869 125.107 121.223 0.025 0.000 2.961 566 L HA 0.630 4.970 4.340 0.000 0.000 0.229 566 L C 0.069 176.916 176.870 -0.039 0.000 2.040 566 L CA 0.331 55.169 54.840 -0.003 0.000 2.399 566 L CB 1.263 43.323 42.059 0.001 0.000 2.432 566 L HN 0.635 nan 8.230 nan 0.000 0.587 567 S N -0.673 114.987 115.700 -0.066 0.000 2.389 567 S HA 0.390 4.860 4.470 0.000 0.000 0.201 567 S C -0.126 174.393 174.600 -0.136 0.000 1.422 567 S CA -0.241 57.909 58.200 -0.083 0.000 1.216 567 S CB 0.240 63.406 63.200 -0.056 0.000 1.130 567 S HN 0.568 nan 8.310 nan 0.000 0.465 568 S N 2.864 118.459 115.700 -0.176 0.000 2.850 568 S HA 0.254 4.724 4.470 0.000 0.000 0.252 568 S C 1.002 175.492 174.600 -0.184 0.000 1.410 568 S CA 0.296 58.353 58.200 -0.238 0.000 1.006 568 S CB 0.173 63.237 63.200 -0.228 0.000 0.912 568 S HN 0.793 nan 8.310 nan 0.000 0.533 569 R N 0.000 120.397 120.500 -0.171 0.000 2.786 569 R HA 0.000 4.340 4.340 0.000 0.000 0.208 569 R CA 0.000 56.028 56.100 -0.120 0.000 0.921 569 R CB 0.000 30.239 30.300 -0.101 0.000 0.687 569 R HN 0.000 nan 8.270 nan 0.000 0.535