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 2bc1_1_B DATA FIRST_RESID -16 DATA SEQUENCE GQQMGRTLYD DDDKDRWGSK IVVVGANHAG TACIKTMLTN YGDANEIVVF DATA SEQUENCE DQNSNISFLG SGMALWIGEQ IAGPEGLFYS DKEELESLGA KVYMESPVQS DATA SEQUENCE IDYDAKTVTA LVDGKNHVET YDKLIFATGS QPILPPIKGA EIKEGSLEFE DATA SEQUENCE ATLENLQFVK LYQNSADVIA KLENKDIKRV AVVGAGYIGV ELAEAFQRKG DATA SEQUENCE KEVVLIDVVD TCLAGYYDRD LTDLMAKNME EHGIQLAFGE TVKEVAGNGK DATA SEQUENCE VEKIITDKNE YDVDMVILAV GFRPNTTLGN GKIDLFRNGA FLVNKRQETS DATA SEQUENCE IPGVYAIGDC ATIYDNATRD TNYIALASNA VRTGIVAAHN ACGTDLEGIG DATA SEQUENCE VQGSNGISIY GLHMVSTGLT LEKAKRLGFD AAVTEYTDNQ KPEFIEHGNF DATA SEQUENCE PVTIKIVYDK DSRRILGAQM AAREDVSMGI HMFSLAIQEG VTIEKLALTD DATA SEQUENCE IFFLPHFNKP YNYITMAALG AKD 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 -16 G HA2 0.000 nan 3.960 nan 0.000 0.244 -16 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -16 G C 0.000 174.910 174.900 0.017 0.000 0.946 -16 G CA 0.000 45.122 45.100 0.037 0.000 0.502 -15 Q N 0.918 120.726 119.800 0.013 0.000 3.891 -15 Q HA 0.346 4.684 4.340 -0.002 0.000 0.190 -15 Q C -0.410 175.586 176.000 -0.007 0.000 0.886 -15 Q CA -0.460 55.339 55.803 -0.006 0.000 0.747 -15 Q CB 1.656 30.380 28.738 -0.023 0.000 1.476 -15 Q HN 0.507 nan 8.270 nan 0.000 0.452 -14 Q N 1.409 121.207 119.800 -0.004 0.000 2.241 -14 Q HA 0.847 5.185 4.340 -0.002 0.000 0.262 -14 Q C -0.359 175.633 176.000 -0.013 0.000 1.014 -14 Q CA -0.388 55.411 55.803 -0.006 0.000 0.885 -14 Q CB 2.038 30.776 28.738 -0.001 0.000 1.311 -14 Q HN 0.637 nan 8.270 nan 0.000 0.461 -13 M N -2.086 117.505 119.600 -0.015 0.000 3.693 -13 M HA 0.831 5.310 4.480 -0.002 0.000 0.313 -13 M C -0.475 175.811 176.300 -0.023 0.000 1.498 -13 M CA -0.759 54.529 55.300 -0.021 0.000 0.845 -13 M CB 0.764 33.350 32.600 -0.024 0.000 1.920 -13 M HN 0.508 nan 8.290 nan 0.000 0.471 -12 G N 0.451 109.233 108.800 -0.030 0.000 3.365 -12 G HA2 0.585 4.544 3.960 -0.002 0.000 0.185 -12 G HA3 0.585 4.544 3.960 -0.002 0.000 0.185 -12 G C -0.639 174.237 174.900 -0.040 0.000 1.565 -12 G CA -0.972 44.107 45.100 -0.036 0.000 0.984 -12 G HN 0.748 nan 8.290 nan 0.000 0.604 -11 R N 0.194 120.663 120.500 -0.052 0.000 2.560 -11 R HA 0.440 4.779 4.340 -0.002 0.000 0.270 -11 R C 0.237 176.511 176.300 -0.044 0.000 1.074 -11 R CA -0.129 55.937 56.100 -0.057 0.000 1.140 -11 R CB 0.439 30.688 30.300 -0.086 0.000 1.073 -11 R HN 0.571 nan 8.270 nan 0.000 0.527 -10 T N -1.777 112.773 114.554 -0.006 0.000 2.824 -10 T HA 0.211 4.559 4.350 -0.002 0.000 0.277 -10 T C 1.392 175.999 174.700 -0.156 0.000 0.975 -10 T CA -0.976 61.093 62.100 -0.051 0.000 0.966 -10 T CB 0.660 69.589 68.868 0.102 0.000 1.054 -10 T HN 0.725 nan 8.240 nan 0.000 0.533 -9 L N -1.310 119.703 121.223 -0.350 0.000 2.610 -9 L HA 0.213 4.552 4.340 -0.002 0.000 0.232 -9 L C 1.471 178.138 176.870 -0.338 0.000 1.149 -9 L CA 0.438 55.072 54.840 -0.345 0.000 0.872 -9 L CB -0.846 40.974 42.059 -0.398 0.000 0.992 -9 L HN 0.681 nan 8.230 nan 0.000 0.447 -8 Y N -0.190 120.027 120.300 -0.138 0.000 2.436 -8 Y HA 0.078 4.626 4.550 -0.002 0.000 0.288 -8 Y C 1.036 176.842 175.900 -0.156 0.000 1.112 -8 Y CA -0.662 57.274 58.100 -0.274 0.000 1.220 -8 Y CB -0.023 37.990 38.460 -0.744 0.000 1.073 -8 Y HN 0.186 nan 8.280 nan 0.000 0.552 -7 D N 2.018 122.475 120.400 0.096 0.000 2.772 -7 D HA -0.159 4.480 4.640 -0.002 0.000 0.227 -7 D C -0.676 175.667 176.300 0.072 0.000 1.114 -7 D CA 0.793 54.832 54.000 0.065 0.000 0.832 -7 D CB 0.150 40.893 40.800 -0.095 0.000 1.154 -7 D HN 0.152 nan 8.370 nan 0.000 0.514 -6 D N 3.113 123.626 120.400 0.188 0.000 2.256 -6 D HA 0.107 4.746 4.640 -0.002 0.000 0.246 -6 D C -0.776 175.617 176.300 0.154 0.000 1.042 -6 D CA -0.632 53.464 54.000 0.159 0.000 0.841 -6 D CB 1.069 41.979 40.800 0.184 0.000 1.223 -6 D HN 0.319 nan 8.370 nan 0.000 0.470 -5 D N 1.924 122.374 120.400 0.083 0.000 2.520 -5 D HA -0.074 4.565 4.640 -0.002 0.000 0.243 -5 D C -0.007 176.348 176.300 0.092 0.000 1.160 -5 D CA 0.595 54.635 54.000 0.066 0.000 0.877 -5 D CB 0.650 41.471 40.800 0.034 0.000 1.150 -5 D HN 0.314 nan 8.370 nan 0.000 0.494 -4 D N 3.065 123.529 120.400 0.106 0.000 2.338 -4 D HA 0.072 4.711 4.640 -0.002 0.000 0.255 -4 D C -0.572 175.755 176.300 0.045 0.000 1.237 -4 D CA 0.252 54.314 54.000 0.103 0.000 0.883 -4 D CB 0.306 41.185 40.800 0.131 0.000 1.087 -4 D HN 0.239 nan 8.370 nan 0.000 0.485 -3 K N 2.772 123.185 120.400 0.021 0.000 2.565 -3 K HA 0.164 4.483 4.320 -0.002 0.000 0.251 -3 K C -0.650 175.922 176.600 -0.046 0.000 0.956 -3 K CA -0.734 55.545 56.287 -0.013 0.000 0.809 -3 K CB 1.693 34.189 32.500 -0.007 0.000 1.267 -3 K HN 0.165 nan 8.250 nan 0.000 0.438 -2 D N 0.623 120.970 120.400 -0.088 0.000 2.983 -2 D HA -0.239 4.399 4.640 -0.002 0.000 0.225 -2 D C -0.525 175.648 176.300 -0.212 0.000 1.174 -2 D CA 1.328 55.234 54.000 -0.158 0.000 0.831 -2 D CB -0.779 39.947 40.800 -0.125 0.000 1.104 -2 D HN 0.626 nan 8.370 nan 0.000 0.421 -1 R N -0.732 119.677 120.500 -0.152 0.000 2.664 -1 R HA 0.647 4.986 4.340 -0.002 0.000 0.286 -1 R C -0.420 175.820 176.300 -0.101 0.000 0.967 -1 R CA -0.966 55.062 56.100 -0.121 0.000 0.933 -1 R CB 1.058 31.348 30.300 -0.016 0.000 1.146 -1 R HN 0.024 nan 8.270 nan 0.000 0.468 0 W N 0.827 122.131 121.300 0.008 0.000 2.093 0 W HA 0.351 5.010 4.660 -0.002 0.000 0.352 0 W C 1.011 177.533 176.519 0.005 0.000 1.294 0 W CA -0.023 57.327 57.345 0.008 0.000 1.290 0 W CB 0.589 30.055 29.460 0.010 0.000 1.149 0 W HN 0.778 nan 8.180 nan 0.000 0.606 1 G N 0.558 109.545 108.800 0.313 0.000 2.400 1 G HA2 0.511 4.470 3.960 -0.002 0.000 0.301 1 G HA3 0.511 4.470 3.960 -0.002 0.000 0.301 1 G C -1.158 173.828 174.900 0.144 0.000 1.154 1 G CA -0.573 44.629 45.100 0.170 0.000 0.852 1 G HN 0.324 nan 8.290 nan 0.000 0.511 2 S N -0.146 115.607 115.700 0.088 0.000 2.526 2 S HA 0.397 4.866 4.470 -0.002 0.000 0.293 2 S C -0.334 174.300 174.600 0.056 0.000 1.092 2 S CA -0.756 57.484 58.200 0.067 0.000 0.980 2 S CB 2.001 65.234 63.200 0.056 0.000 1.048 2 S HN 0.643 nan 8.310 nan 0.000 0.483 3 K N 3.015 123.452 120.400 0.062 0.000 2.276 3 K HA 0.457 4.775 4.320 -0.002 0.000 0.285 3 K C -1.212 175.444 176.600 0.093 0.000 1.062 3 K CA -0.213 56.118 56.287 0.075 0.000 0.918 3 K CB 0.193 32.740 32.500 0.079 0.000 1.055 3 K HN 0.555 nan 8.250 nan 0.000 0.477 4 I N 4.982 125.594 120.570 0.070 0.000 2.382 4 I HA 0.200 4.369 4.170 -0.002 0.000 0.286 4 I C -0.625 175.523 176.117 0.050 0.000 1.002 4 I CA -1.170 60.157 61.300 0.045 0.000 1.135 4 I CB 1.879 39.877 38.000 -0.005 0.000 1.288 4 I HN 0.245 nan 8.210 nan 0.000 0.448 5 V N 7.348 127.282 119.914 0.033 0.000 2.439 5 V HA 0.353 4.472 4.120 -0.002 0.000 0.282 5 V C 0.065 176.149 176.094 -0.017 0.000 1.039 5 V CA -0.573 61.765 62.300 0.063 0.000 0.913 5 V CB 1.926 33.787 31.823 0.064 0.000 0.983 5 V HN 0.396 nan 8.190 nan 0.000 0.460 6 V N 5.761 125.717 119.914 0.071 0.000 2.417 6 V HA 0.403 4.522 4.120 -0.002 0.000 0.291 6 V C -0.193 175.986 176.094 0.142 0.000 1.024 6 V CA -0.606 61.725 62.300 0.051 0.000 0.861 6 V CB 1.979 33.835 31.823 0.054 0.000 0.985 6 V HN 0.601 nan 8.190 nan 0.000 0.436 7 V N 4.176 124.157 119.914 0.112 0.000 2.318 7 V HA 0.874 4.993 4.120 -0.002 0.000 0.271 7 V C 0.583 176.817 176.094 0.233 0.000 1.030 7 V CA 0.254 62.678 62.300 0.207 0.000 0.844 7 V CB 0.433 32.393 31.823 0.229 0.000 1.015 7 V HN 1.293 nan 8.190 nan 0.000 0.460 8 G N 3.910 112.843 108.800 0.221 0.000 2.885 8 G HA2 0.400 4.359 3.960 -0.002 0.000 0.685 8 G HA3 0.400 4.359 3.960 -0.002 0.000 0.685 8 G C -0.351 174.647 174.900 0.164 0.000 1.216 8 G CA -0.219 45.000 45.100 0.198 0.000 0.790 8 G HN 1.519 nan 8.290 nan 0.000 0.631 9 A N 1.824 124.734 122.820 0.149 0.000 2.795 9 A HA 0.688 5.006 4.320 -0.002 0.000 0.282 9 A C 0.515 178.178 177.584 0.132 0.000 0.964 9 A CA 0.536 52.648 52.037 0.124 0.000 1.045 9 A CB 0.077 19.133 19.000 0.093 0.000 1.174 9 A HN 0.900 nan 8.150 nan 0.000 0.493 10 N N -0.858 117.938 118.700 0.161 0.000 2.718 10 N HA 0.171 4.909 4.740 -0.002 0.000 0.298 10 N C 1.448 177.095 175.510 0.229 0.000 1.369 10 N CA -0.300 52.856 53.050 0.177 0.000 0.839 10 N CB 0.192 38.801 38.487 0.203 0.000 1.108 10 N HN 0.296 nan 8.380 nan 0.000 0.489 11 H N -0.415 118.804 119.070 0.249 0.000 2.289 11 H HA -0.152 4.403 4.556 -0.002 0.000 0.294 11 H C 1.555 176.927 175.328 0.074 0.000 1.095 11 H CA 2.179 58.318 56.048 0.152 0.000 1.256 11 H CB -0.580 29.216 29.762 0.056 0.000 1.359 11 H HN 0.524 nan 8.280 nan 0.000 0.487 12 A N 0.553 123.501 122.820 0.214 0.000 1.855 12 A HA -0.078 4.241 4.320 -0.002 0.000 0.215 12 A C 2.856 180.512 177.584 0.119 0.000 1.191 12 A CA 1.622 53.741 52.037 0.137 0.000 0.613 12 A CB -1.206 17.873 19.000 0.131 0.000 0.829 12 A HN 0.481 nan 8.150 nan 0.000 0.442 13 G N -1.066 107.816 108.800 0.136 0.000 2.446 13 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.217 13 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.217 13 G C 1.585 176.541 174.900 0.095 0.000 1.168 13 G CA 1.748 46.916 45.100 0.113 0.000 0.771 13 G HN 0.432 nan 8.290 nan 0.000 0.551 14 T N 1.563 116.189 114.554 0.120 0.000 2.746 14 T HA 0.027 4.376 4.350 -0.002 0.000 0.267 14 T C 2.822 177.567 174.700 0.075 0.000 1.039 14 T CA 1.552 63.721 62.100 0.115 0.000 1.142 14 T CB -0.383 68.609 68.868 0.206 0.000 0.866 14 T HN 0.382 nan 8.240 nan 0.000 0.444 15 A N 0.364 123.222 122.820 0.063 0.000 1.902 15 A HA -0.144 4.175 4.320 -0.002 0.000 0.217 15 A C 2.723 180.320 177.584 0.020 0.000 1.181 15 A CA 1.671 53.726 52.037 0.030 0.000 0.623 15 A CB -1.416 17.600 19.000 0.026 0.000 0.818 15 A HN 0.634 nan 8.150 nan 0.000 0.443 16 C N -0.451 118.863 119.300 0.023 0.000 2.436 16 C HA -0.062 4.397 4.460 -0.002 0.000 0.277 16 C C 2.579 177.558 174.990 -0.017 0.000 1.241 16 C CA 1.101 60.115 59.018 -0.007 0.000 1.721 16 C CB -1.400 26.339 27.740 -0.001 0.000 2.043 16 C HN 0.597 nan 8.230 nan 0.000 0.472 17 I N 0.827 121.401 120.570 0.006 0.000 2.163 17 I HA -0.229 3.940 4.170 -0.002 0.000 0.243 17 I C 2.695 178.813 176.117 0.001 0.000 1.085 17 I CA 1.828 63.130 61.300 0.004 0.000 1.347 17 I CB -0.545 37.466 38.000 0.017 0.000 1.044 17 I HN 0.396 nan 8.210 nan 0.000 0.408 18 K N 0.114 120.519 120.400 0.008 0.000 2.057 18 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 18 K C 2.144 178.738 176.600 -0.009 0.000 1.049 18 K CA 1.930 58.220 56.287 0.004 0.000 0.931 18 K CB -0.361 32.147 32.500 0.013 0.000 0.714 18 K HN 0.336 nan 8.250 nan 0.000 0.440 19 T N 1.702 116.243 114.554 -0.021 0.000 2.708 19 T HA -0.121 4.228 4.350 -0.002 0.000 0.266 19 T C 1.922 176.588 174.700 -0.056 0.000 1.037 19 T CA 1.287 63.354 62.100 -0.054 0.000 1.146 19 T CB -0.096 68.715 68.868 -0.095 0.000 0.865 19 T HN 0.174 nan 8.240 nan 0.000 0.435 20 M N 0.413 119.995 119.600 -0.029 0.000 2.080 20 M HA -0.057 4.422 4.480 -0.002 0.000 0.260 20 M C 2.285 178.651 176.300 0.109 0.000 1.068 20 M CA 1.715 57.052 55.300 0.062 0.000 1.109 20 M CB -0.656 31.942 32.600 -0.003 0.000 1.342 20 M HN 0.218 nan 8.290 nan 0.000 0.405 21 L N -0.500 120.746 121.223 0.038 0.000 2.023 21 L HA -0.153 4.186 4.340 -0.002 0.000 0.205 21 L C 2.818 179.688 176.870 0.000 0.000 1.073 21 L CA 1.782 56.638 54.840 0.027 0.000 0.745 21 L CB -1.173 40.891 42.059 0.009 0.000 0.900 21 L HN 0.436 nan 8.230 nan 0.000 0.435 22 T N -3.434 111.107 114.554 -0.020 0.000 2.929 22 T HA -0.122 4.227 4.350 -0.002 0.000 0.271 22 T C 1.550 176.193 174.700 -0.095 0.000 1.085 22 T CA 1.283 63.357 62.100 -0.044 0.000 1.125 22 T CB -0.268 68.579 68.868 -0.035 0.000 0.874 22 T HN 0.306 nan 8.240 nan 0.000 0.494 23 N N -0.132 118.478 118.700 -0.149 0.000 2.439 23 N HA 0.107 4.846 4.740 -0.002 0.000 0.176 23 N C 0.590 175.703 175.510 -0.660 0.000 1.029 23 N CA 0.742 53.550 53.050 -0.403 0.000 0.886 23 N CB 0.249 38.438 38.487 -0.497 0.000 1.057 23 N HN 0.516 nan 8.380 nan 0.000 0.437 24 Y N 0.358 120.656 120.300 -0.004 0.000 2.500 24 Y HA 0.317 4.866 4.550 -0.002 0.000 0.246 24 Y C 1.834 177.736 175.900 0.002 0.000 1.146 24 Y CA -0.120 57.983 58.100 0.006 0.000 1.230 24 Y CB 0.216 38.678 38.460 0.004 0.000 1.214 24 Y HN -0.044 nan 8.280 nan 0.000 0.526 25 G N 1.605 110.450 108.800 0.074 0.000 2.686 25 G HA2 -0.566 3.393 3.960 -0.002 0.000 0.359 25 G HA3 -0.566 3.393 3.960 -0.002 0.000 0.359 25 G C 1.071 176.007 174.900 0.060 0.000 1.222 25 G CA 1.682 46.810 45.100 0.047 0.000 0.956 25 G HN 0.438 nan 8.290 nan 0.000 0.565 26 D N 1.098 121.525 120.400 0.046 0.000 2.309 26 D HA 0.254 4.893 4.640 -0.002 0.000 0.212 26 D C 2.604 178.940 176.300 0.060 0.000 0.968 26 D CA 1.884 55.910 54.000 0.044 0.000 0.882 26 D CB -0.643 40.176 40.800 0.031 0.000 0.918 26 D HN 0.711 nan 8.370 nan 0.000 0.503 27 A N -0.403 122.467 122.820 0.084 0.000 2.024 27 A HA -0.115 4.204 4.320 -0.002 0.000 0.220 27 A C 0.963 178.596 177.584 0.082 0.000 1.164 27 A CA 0.935 53.029 52.037 0.094 0.000 0.643 27 A CB -0.145 18.938 19.000 0.139 0.000 0.806 27 A HN 0.260 nan 8.150 nan 0.000 0.451 28 N N -1.160 117.585 118.700 0.075 0.000 2.380 28 N HA 0.332 5.070 4.740 -0.002 0.000 0.290 28 N C -1.182 174.357 175.510 0.048 0.000 1.236 28 N CA -0.468 52.615 53.050 0.056 0.000 0.780 28 N CB 1.471 39.979 38.487 0.036 0.000 1.438 28 N HN 0.368 nan 8.380 nan 0.000 0.491 29 E N 1.513 121.741 120.200 0.046 0.000 2.101 29 E HA 0.298 4.647 4.350 -0.002 0.000 0.260 29 E C -1.045 175.581 176.600 0.044 0.000 0.897 29 E CA -0.573 55.854 56.400 0.044 0.000 0.744 29 E CB 0.401 30.132 29.700 0.052 0.000 1.140 29 E HN 0.325 nan 8.360 nan 0.000 0.419 30 I N 4.890 125.478 120.570 0.030 0.000 2.325 30 I HA 0.151 4.320 4.170 -0.002 0.000 0.291 30 I C -0.530 175.598 176.117 0.018 0.000 1.019 30 I CA -0.459 60.855 61.300 0.023 0.000 1.302 30 I CB 1.468 39.473 38.000 0.009 0.000 1.401 30 I HN 0.280 nan 8.210 nan 0.000 0.485 31 V N 7.315 127.255 119.914 0.042 0.000 2.495 31 V HA 0.586 4.705 4.120 -0.002 0.000 0.298 31 V C -0.220 175.870 176.094 -0.007 0.000 1.031 31 V CA -0.738 61.576 62.300 0.023 0.000 0.871 31 V CB 2.028 33.931 31.823 0.134 0.000 0.988 31 V HN 0.375 nan 8.190 nan 0.000 0.432 32 V N 4.674 124.504 119.914 -0.139 0.000 2.680 32 V HA 0.632 4.751 4.120 -0.002 0.000 0.309 32 V C -0.980 174.958 176.094 -0.260 0.000 1.052 32 V CA -0.624 61.626 62.300 -0.083 0.000 0.908 32 V CB 1.921 33.724 31.823 -0.032 0.000 1.001 32 V HN 0.687 nan 8.190 nan 0.000 0.431 33 F N 1.823 121.853 119.950 0.134 0.000 2.547 33 F HA 0.613 5.139 4.527 -0.002 0.000 0.316 33 F C -0.161 175.708 175.800 0.116 0.000 1.121 33 F CA -0.489 57.594 58.000 0.138 0.000 0.911 33 F CB 1.957 41.011 39.000 0.090 0.000 1.179 33 F HN 0.432 nan 8.300 nan 0.000 0.443 34 D N 2.343 122.908 120.400 0.274 0.000 2.964 34 D HA 0.115 4.753 4.640 -0.002 0.000 0.234 34 D C 0.062 176.472 176.300 0.184 0.000 1.223 34 D CA -0.274 53.848 54.000 0.203 0.000 0.889 34 D CB 2.195 43.083 40.800 0.147 0.000 1.609 34 D HN 0.818 nan 8.370 nan 0.000 0.523 35 Q N 2.221 122.121 119.800 0.167 0.000 2.378 35 Q HA -0.016 4.322 4.340 -0.002 0.000 0.205 35 Q C 0.312 176.384 176.000 0.119 0.000 0.954 35 Q CA 0.316 56.203 55.803 0.139 0.000 0.901 35 Q CB 0.246 29.060 28.738 0.127 0.000 0.981 35 Q HN 0.137 nan 8.270 nan 0.000 0.483 36 N N 1.215 119.988 118.700 0.121 0.000 2.445 36 N HA 0.017 4.756 4.740 -0.002 0.000 0.264 36 N C 0.379 175.941 175.510 0.087 0.000 1.227 36 N CA 0.389 53.504 53.050 0.109 0.000 0.963 36 N CB 1.466 40.026 38.487 0.122 0.000 1.188 36 N HN 0.237 nan 8.380 nan 0.000 0.491 37 S N -0.487 115.260 115.700 0.077 0.000 2.593 37 S HA 0.056 4.524 4.470 -0.002 0.000 0.217 37 S C 0.027 174.643 174.600 0.027 0.000 0.966 37 S CA -0.159 58.072 58.200 0.051 0.000 0.914 37 S CB -0.838 62.393 63.200 0.052 0.000 0.776 37 S HN 0.767 nan 8.310 nan 0.000 0.523 38 N N 0.482 119.212 118.700 0.049 0.000 2.396 38 N HA 0.683 5.422 4.740 -0.002 0.000 0.275 38 N C -0.910 174.648 175.510 0.080 0.000 1.218 38 N CA -1.129 51.937 53.050 0.026 0.000 0.812 38 N CB 1.403 39.908 38.487 0.031 0.000 1.592 38 N HN 0.318 nan 8.380 nan 0.000 0.480 39 I N -3.953 116.659 120.570 0.070 0.000 3.343 39 I HA 0.690 4.858 4.170 -0.002 0.000 0.315 39 I C -0.669 175.477 176.117 0.048 0.000 1.153 39 I CA -1.253 60.094 61.300 0.078 0.000 0.952 39 I CB 2.067 40.093 38.000 0.044 0.000 1.287 39 I HN 0.585 nan 8.210 nan 0.000 0.472 40 S N 0.720 116.386 115.700 -0.057 0.000 3.559 40 S HA -0.233 4.236 4.470 -0.002 0.000 0.369 40 S C -0.472 173.597 174.600 -0.886 0.000 0.987 40 S CA 0.775 58.692 58.200 -0.471 0.000 1.187 40 S CB -2.036 60.938 63.200 -0.376 0.000 0.914 40 S HN 0.636 nan 8.310 nan 0.000 0.480 41 F N 0.864 120.464 119.950 -0.584 0.000 2.399 41 F HA 0.650 5.175 4.527 -0.002 0.000 0.328 41 F C -0.069 175.497 175.800 -0.390 0.000 1.084 41 F CA -1.647 55.960 58.000 -0.655 0.000 1.053 41 F CB 0.848 39.607 39.000 -0.401 0.000 1.209 41 F HN 0.104 nan 8.300 nan 0.000 0.502 42 L N 5.825 126.297 121.223 -1.251 0.000 2.360 42 L HA 0.401 4.740 4.340 -0.002 0.000 0.265 42 L C 1.046 177.266 176.870 -1.084 0.000 1.066 42 L CA 0.167 54.595 54.840 -0.687 0.000 0.929 42 L CB 0.325 42.191 42.059 -0.322 0.000 1.306 42 L HN 0.861 nan 8.230 nan 0.000 0.434 43 G N 1.082 109.464 108.800 -0.696 0.000 2.462 43 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.220 43 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.220 43 G C 1.298 176.124 174.900 -0.123 0.000 1.121 43 G CA 0.913 45.827 45.100 -0.310 0.000 0.758 43 G HN 0.629 nan 8.290 nan 0.000 0.559 44 S N 0.407 116.045 115.700 -0.102 0.000 2.469 44 S HA -0.027 4.442 4.470 -0.002 0.000 0.238 44 S C 2.195 176.778 174.600 -0.029 0.000 0.998 44 S CA 0.910 59.095 58.200 -0.025 0.000 0.957 44 S CB -0.095 63.086 63.200 -0.030 0.000 0.764 44 S HN 0.512 nan 8.310 nan 0.000 0.514 45 G N 0.454 109.198 108.800 -0.093 0.000 3.088 45 G HA2 0.181 4.140 3.960 -0.002 0.000 0.217 45 G HA3 0.181 4.140 3.960 -0.002 0.000 0.217 45 G C 1.086 176.046 174.900 0.100 0.000 1.159 45 G CA -0.273 44.810 45.100 -0.028 0.000 0.760 45 G HN 0.372 nan 8.290 nan 0.000 0.550 46 M N 0.890 120.575 119.600 0.140 0.000 2.117 46 M HA -0.016 4.463 4.480 -0.002 0.000 0.262 46 M C 2.978 179.373 176.300 0.159 0.000 1.065 46 M CA 1.527 56.998 55.300 0.286 0.000 1.114 46 M CB -0.197 32.576 32.600 0.288 0.000 1.361 46 M HN 0.296 nan 8.290 nan 0.000 0.408 47 A N 0.563 123.417 122.820 0.055 0.000 1.898 47 A HA -0.090 4.229 4.320 -0.002 0.000 0.216 47 A C 2.118 179.686 177.584 -0.028 0.000 1.181 47 A CA 1.232 53.241 52.037 -0.046 0.000 0.620 47 A CB -0.864 18.100 19.000 -0.061 0.000 0.819 47 A HN 0.436 nan 8.150 nan 0.000 0.442 48 L N -2.332 118.915 121.223 0.040 0.000 2.083 48 L HA -0.201 4.137 4.340 -0.002 0.000 0.209 48 L C 2.545 179.503 176.870 0.148 0.000 1.083 48 L CA 1.484 56.359 54.840 0.059 0.000 0.752 48 L CB -0.416 41.679 42.059 0.060 0.000 0.899 48 L HN 0.771 nan 8.230 nan 0.000 0.433 49 W N 0.999 122.288 121.300 -0.018 0.000 2.409 49 W HA -0.108 4.551 4.660 -0.002 0.000 0.299 49 W C 2.209 178.716 176.519 -0.020 0.000 1.203 49 W CA 1.016 58.367 57.345 0.009 0.000 1.298 49 W CB -0.326 29.172 29.460 0.063 0.000 1.127 49 W HN -0.015 nan 8.180 nan 0.000 0.528 50 I N 0.449 120.952 120.570 -0.113 0.000 2.252 50 I HA -0.149 4.020 4.170 -0.002 0.000 0.245 50 I C 2.384 178.363 176.117 -0.231 0.000 1.102 50 I CA 1.649 62.753 61.300 -0.327 0.000 1.385 50 I CB -1.170 36.587 38.000 -0.405 0.000 1.064 50 I HN 0.111 nan 8.210 nan 0.000 0.414 51 G N -0.261 108.444 108.800 -0.157 0.000 2.956 51 G HA2 -0.044 3.915 3.960 -0.002 0.000 0.207 51 G HA3 -0.044 3.915 3.960 -0.002 0.000 0.207 51 G C 0.540 175.420 174.900 -0.033 0.000 1.162 51 G CA -0.065 44.969 45.100 -0.111 0.000 0.796 51 G HN 0.532 nan 8.290 nan 0.000 0.527 52 E N -1.094 119.107 120.200 0.002 0.000 2.586 52 E HA -0.248 4.101 4.350 -0.002 0.000 0.259 52 E C 1.275 177.915 176.600 0.065 0.000 1.107 52 E CA 0.443 56.877 56.400 0.056 0.000 0.754 52 E CB -0.965 28.756 29.700 0.035 0.000 1.335 52 E HN 0.611 nan 8.360 nan 0.000 0.411 53 Q N -0.628 119.211 119.800 0.064 0.000 2.389 53 Q HA 0.088 4.427 4.340 -0.002 0.000 0.204 53 Q C 1.182 177.222 176.000 0.067 0.000 0.944 53 Q CA 0.919 56.752 55.803 0.050 0.000 0.908 53 Q CB 0.234 28.986 28.738 0.024 0.000 1.002 53 Q HN 0.553 nan 8.270 nan 0.000 0.493 54 I N -5.303 115.333 120.570 0.109 0.000 2.828 54 I HA 0.580 4.749 4.170 -0.002 0.000 0.302 54 I C 0.715 176.918 176.117 0.144 0.000 1.101 54 I CA -0.878 60.483 61.300 0.101 0.000 1.031 54 I CB 1.487 39.535 38.000 0.080 0.000 1.231 54 I HN -0.258 nan 8.210 nan 0.000 0.427 55 A N 4.018 126.898 122.820 0.099 0.000 1.842 55 A HA 0.275 4.594 4.320 -0.002 0.000 0.217 55 A C 1.209 178.899 177.584 0.178 0.000 1.206 55 A CA 2.002 54.107 52.037 0.113 0.000 0.630 55 A CB -1.185 17.855 19.000 0.067 0.000 0.839 55 A HN 1.120 nan 8.150 nan 0.000 0.447 56 G N -3.395 105.451 108.800 0.078 0.000 3.058 56 G HA2 0.493 4.452 3.960 -0.002 0.000 0.282 56 G HA3 0.493 4.452 3.960 -0.002 0.000 0.282 56 G C -2.567 172.006 174.900 -0.545 0.000 1.248 56 G CA 0.276 45.380 45.100 0.006 0.000 0.822 56 G HN 0.090 nan 8.290 nan 0.000 0.579 57 P HA 0.134 nan 4.420 nan 0.000 0.261 57 P C 0.831 177.966 177.300 -0.275 0.000 1.268 57 P CA 0.307 62.852 63.100 -0.926 0.000 0.833 57 P CB 0.945 31.936 31.700 -1.183 0.000 1.231 58 E N 1.407 121.517 120.200 -0.150 0.000 2.048 58 E HA -0.168 4.181 4.350 -0.002 0.000 0.202 58 E C 1.925 178.539 176.600 0.024 0.000 1.021 58 E CA 1.803 58.187 56.400 -0.028 0.000 0.825 58 E CB -0.868 28.814 29.700 -0.031 0.000 0.756 58 E HN 0.209 nan 8.360 nan 0.000 0.454 59 G N 0.140 108.921 108.800 -0.031 0.000 2.956 59 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.207 59 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.207 59 G C 1.136 176.006 174.900 -0.050 0.000 1.162 59 G CA -0.146 44.944 45.100 -0.015 0.000 0.796 59 G HN 0.194 nan 8.290 nan 0.000 0.527 60 L N -0.281 120.866 121.223 -0.126 0.000 2.627 60 L HA 0.320 4.659 4.340 -0.002 0.000 0.233 60 L C -0.257 176.269 176.870 -0.573 0.000 1.144 60 L CA -0.050 54.586 54.840 -0.341 0.000 0.892 60 L CB -0.130 41.704 42.059 -0.375 0.000 1.039 60 L HN 0.063 nan 8.230 nan 0.000 0.442 61 F N -1.544 118.304 119.950 -0.169 0.000 2.493 61 F HA 0.240 4.765 4.527 -0.002 0.000 0.329 61 F C 0.434 176.077 175.800 -0.262 0.000 1.126 61 F CA -0.992 56.821 58.000 -0.312 0.000 0.937 61 F CB 1.071 39.911 39.000 -0.266 0.000 1.146 61 F HN -0.062 nan 8.300 nan 0.000 0.442 62 Y N -0.071 120.256 120.300 0.044 0.000 2.507 62 Y HA 0.619 5.168 4.550 -0.002 0.000 0.254 62 Y C 0.409 176.311 175.900 0.003 0.000 1.171 62 Y CA -0.648 57.450 58.100 -0.004 0.000 1.238 62 Y CB 0.059 38.483 38.460 -0.060 0.000 1.148 62 Y HN 0.462 nan 8.280 nan 0.000 0.525 63 S N 0.219 115.905 115.700 -0.022 0.000 2.656 63 S HA 0.510 4.979 4.470 -0.002 0.000 0.265 63 S C -2.369 172.197 174.600 -0.056 0.000 1.110 63 S CA -0.391 57.814 58.200 0.008 0.000 0.821 63 S CB 1.083 64.335 63.200 0.086 0.000 1.099 63 S HN 0.528 nan 8.310 nan 0.000 0.471 64 D N 0.374 120.743 120.400 -0.053 0.000 2.692 64 D HA 0.349 4.988 4.640 -0.002 0.000 0.290 64 D C 0.454 176.713 176.300 -0.068 0.000 1.281 64 D CA -0.733 53.216 54.000 -0.085 0.000 0.804 64 D CB 0.481 41.199 40.800 -0.136 0.000 1.331 64 D HN 0.487 nan 8.370 nan 0.000 0.432 65 K N -0.133 120.219 120.400 -0.081 0.000 2.034 65 K HA -0.250 4.069 4.320 -0.002 0.000 0.214 65 K C 1.621 178.174 176.600 -0.079 0.000 1.051 65 K CA 2.303 58.542 56.287 -0.080 0.000 0.931 65 K CB -0.091 32.355 32.500 -0.091 0.000 0.715 65 K HN 0.558 nan 8.250 nan 0.000 0.446 66 E N 0.585 120.737 120.200 -0.080 0.000 2.085 66 E HA -0.279 4.070 4.350 -0.002 0.000 0.194 66 E C 1.965 178.531 176.600 -0.057 0.000 0.994 66 E CA 1.600 57.958 56.400 -0.070 0.000 0.801 66 E CB -0.432 29.226 29.700 -0.070 0.000 0.743 66 E HN 0.586 nan 8.360 nan 0.000 0.453 67 E N 1.166 121.336 120.200 -0.050 0.000 2.051 67 E HA -0.136 4.213 4.350 -0.002 0.000 0.192 67 E C 2.476 179.059 176.600 -0.028 0.000 0.991 67 E CA 0.776 57.156 56.400 -0.033 0.000 0.799 67 E CB -0.049 29.638 29.700 -0.022 0.000 0.748 67 E HN 0.249 nan 8.360 nan 0.000 0.449 68 L N 0.694 121.899 121.223 -0.030 0.000 2.046 68 L HA -0.190 4.149 4.340 -0.002 0.000 0.208 68 L C 2.461 179.307 176.870 -0.040 0.000 1.077 68 L CA 1.504 56.328 54.840 -0.027 0.000 0.747 68 L CB -0.466 41.577 42.059 -0.027 0.000 0.896 68 L HN 0.227 nan 8.230 nan 0.000 0.432 69 E N -0.113 120.052 120.200 -0.057 0.000 2.153 69 E HA -0.191 4.158 4.350 -0.002 0.000 0.194 69 E C 2.195 178.765 176.600 -0.049 0.000 0.988 69 E CA 1.462 57.823 56.400 -0.065 0.000 0.811 69 E CB -0.091 29.558 29.700 -0.084 0.000 0.746 69 E HN 0.507 nan 8.360 nan 0.000 0.466 70 S N 0.475 116.150 115.700 -0.042 0.000 2.507 70 S HA -0.033 4.436 4.470 -0.002 0.000 0.235 70 S C 1.800 176.384 174.600 -0.026 0.000 0.988 70 S CA 0.488 58.668 58.200 -0.034 0.000 0.944 70 S CB -0.130 63.051 63.200 -0.031 0.000 0.762 70 S HN 0.183 nan 8.310 nan 0.000 0.526 71 L N 0.182 121.390 121.223 -0.024 0.000 2.529 71 L HA 0.381 4.719 4.340 -0.002 0.000 0.223 71 L C 1.914 178.775 176.870 -0.016 0.000 1.113 71 L CA 0.510 55.340 54.840 -0.017 0.000 0.861 71 L CB -0.012 42.039 42.059 -0.013 0.000 1.012 71 L HN 0.611 nan 8.230 nan 0.000 0.461 72 G N -0.451 108.336 108.800 -0.022 0.000 2.229 72 G HA2 -0.158 3.801 3.960 -0.002 0.000 0.189 72 G HA3 -0.158 3.801 3.960 -0.002 0.000 0.189 72 G C 0.323 175.208 174.900 -0.026 0.000 1.000 72 G CA -0.175 44.913 45.100 -0.020 0.000 0.663 72 G HN 0.359 nan 8.290 nan 0.000 0.493 73 A N 0.338 123.137 122.820 -0.035 0.000 2.351 73 A HA 0.665 4.984 4.320 -0.002 0.000 0.257 73 A C 0.418 177.951 177.584 -0.084 0.000 1.087 73 A CA 0.468 52.477 52.037 -0.047 0.000 0.798 73 A CB 0.638 19.613 19.000 -0.043 0.000 1.033 73 A HN 0.511 nan 8.150 nan 0.000 0.488 74 K N 1.847 122.185 120.400 -0.104 0.000 2.213 74 K HA 0.555 4.874 4.320 -0.002 0.000 0.270 74 K C -1.581 174.859 176.600 -0.267 0.000 1.002 74 K CA -0.335 55.838 56.287 -0.189 0.000 0.868 74 K CB 1.027 33.433 32.500 -0.156 0.000 1.093 74 K HN 0.415 nan 8.250 nan 0.000 0.454 75 V N 5.446 125.150 119.914 -0.350 0.000 2.487 75 V HA 0.319 4.438 4.120 -0.002 0.000 0.298 75 V C -1.303 174.512 176.094 -0.465 0.000 1.028 75 V CA -0.816 61.289 62.300 -0.324 0.000 0.860 75 V CB 1.197 32.912 31.823 -0.180 0.000 0.991 75 V HN 0.655 nan 8.190 nan 0.000 0.427 76 Y N 4.528 124.637 120.300 -0.318 0.000 2.356 76 Y HA 0.552 5.100 4.550 -0.002 0.000 0.334 76 Y C 0.401 176.252 175.900 -0.082 0.000 0.958 76 Y CA -0.719 57.242 58.100 -0.232 0.000 1.196 76 Y CB 1.389 39.647 38.460 -0.337 0.000 1.137 76 Y HN 0.419 nan 8.280 nan 0.000 0.485 77 M N 1.572 121.212 119.600 0.067 0.000 2.291 77 M HA 0.155 4.634 4.480 -0.002 0.000 0.324 77 M C 0.660 177.024 176.300 0.107 0.000 1.148 77 M CA -0.307 55.034 55.300 0.069 0.000 1.104 77 M CB 0.640 33.248 32.600 0.015 0.000 1.483 77 M HN 0.735 nan 8.290 nan 0.000 0.467 78 E N 0.095 120.356 120.200 0.102 0.000 2.365 78 E HA -0.174 4.175 4.350 -0.002 0.000 0.237 78 E C -0.930 175.745 176.600 0.126 0.000 1.238 78 E CA 0.452 56.913 56.400 0.102 0.000 0.718 78 E CB -1.083 28.662 29.700 0.074 0.000 1.218 78 E HN 0.515 nan 8.360 nan 0.000 0.387 79 S N 1.165 116.971 115.700 0.176 0.000 2.532 79 S HA 0.282 4.751 4.470 -0.002 0.000 0.256 79 S C -2.248 172.474 174.600 0.204 0.000 1.298 79 S CA -1.082 57.242 58.200 0.208 0.000 1.166 79 S CB 1.386 64.780 63.200 0.323 0.000 1.022 79 S HN 0.065 nan 8.310 nan 0.000 0.480 80 P HA 0.184 nan 4.420 nan 0.000 0.281 80 P C -0.365 176.948 177.300 0.022 0.000 1.252 80 P CA -0.272 62.883 63.100 0.092 0.000 0.778 80 P CB 0.877 32.622 31.700 0.075 0.000 0.895 81 V N 5.087 124.997 119.914 -0.006 0.000 2.508 81 V HA 0.021 4.140 4.120 -0.002 0.000 0.281 81 V C 1.580 177.660 176.094 -0.023 0.000 1.041 81 V CA 0.663 62.895 62.300 -0.113 0.000 1.016 81 V CB 0.346 32.099 31.823 -0.116 0.000 0.984 81 V HN 0.577 nan 8.190 nan 0.000 0.478 82 Q N 2.529 122.304 119.800 -0.042 0.000 2.246 82 Q HA 0.243 4.582 4.340 -0.002 0.000 0.222 82 Q C 0.232 176.233 176.000 0.003 0.000 0.851 82 Q CA 0.185 55.986 55.803 -0.004 0.000 0.945 82 Q CB 1.240 29.974 28.738 -0.006 0.000 1.122 82 Q HN 0.884 nan 8.270 nan 0.000 0.508 83 S N -0.343 115.346 115.700 -0.017 0.000 2.565 83 S HA 0.559 5.028 4.470 -0.002 0.000 0.274 83 S C -1.425 173.146 174.600 -0.048 0.000 1.144 83 S CA -0.944 57.251 58.200 -0.008 0.000 0.849 83 S CB 1.462 64.652 63.200 -0.016 0.000 1.103 83 S HN 0.051 nan 8.310 nan 0.000 0.455 84 I N 2.064 122.596 120.570 -0.065 0.000 2.582 84 I HA 0.507 4.676 4.170 -0.002 0.000 0.292 84 I C -1.141 174.797 176.117 -0.297 0.000 1.066 84 I CA -0.276 60.892 61.300 -0.219 0.000 1.053 84 I CB 1.928 39.702 38.000 -0.376 0.000 1.241 84 I HN 0.893 nan 8.210 nan 0.000 0.421 85 D N 5.268 125.510 120.400 -0.262 0.000 2.460 85 D HA 0.228 4.867 4.640 -0.002 0.000 0.232 85 D C 0.361 176.541 176.300 -0.200 0.000 1.079 85 D CA -0.371 53.527 54.000 -0.170 0.000 0.864 85 D CB 0.720 41.458 40.800 -0.103 0.000 1.048 85 D HN 0.347 nan 8.370 nan 0.000 0.523 86 Y N 1.456 121.811 120.300 0.093 0.000 2.421 86 Y HA -0.106 4.443 4.550 -0.002 0.000 0.292 86 Y C 1.820 177.731 175.900 0.019 0.000 1.136 86 Y CA 0.620 58.783 58.100 0.105 0.000 1.255 86 Y CB 0.282 38.804 38.460 0.104 0.000 0.991 86 Y HN 0.337 nan 8.280 nan 0.000 0.552 87 D N -0.324 120.134 120.400 0.097 0.000 2.149 87 D HA -0.040 4.599 4.640 -0.002 0.000 0.206 87 D C 2.165 178.432 176.300 -0.055 0.000 0.967 87 D CA 1.325 55.342 54.000 0.027 0.000 0.848 87 D CB -0.408 40.409 40.800 0.028 0.000 0.998 87 D HN 0.284 nan 8.370 nan 0.000 0.474 88 A N 0.251 123.017 122.820 -0.091 0.000 2.169 88 A HA -0.008 4.311 4.320 -0.002 0.000 0.212 88 A C 0.528 177.953 177.584 -0.264 0.000 1.153 88 A CA 0.215 52.166 52.037 -0.144 0.000 0.756 88 A CB -0.303 18.624 19.000 -0.121 0.000 0.813 88 A HN 0.182 nan 8.150 nan 0.000 0.471 89 K N 0.377 120.562 120.400 -0.358 0.000 3.619 89 K HA -0.134 4.185 4.320 -0.002 0.000 0.275 89 K C -0.316 175.688 176.600 -0.994 0.000 0.993 89 K CA 0.822 56.575 56.287 -0.890 0.000 0.787 89 K CB -2.217 29.768 32.500 -0.859 0.000 1.431 89 K HN 0.804 nan 8.250 nan 0.000 0.451 90 T N -3.106 111.185 114.554 -0.438 0.000 2.883 90 T HA 0.726 5.075 4.350 -0.002 0.000 0.301 90 T C -0.194 174.522 174.700 0.028 0.000 1.158 90 T CA -0.441 61.569 62.100 -0.151 0.000 1.007 90 T CB 2.397 71.170 68.868 -0.158 0.000 1.186 90 T HN 0.351 nan 8.240 nan 0.000 0.499 91 V N -1.081 118.835 119.914 0.004 0.000 2.864 91 V HA 0.928 5.047 4.120 -0.002 0.000 0.314 91 V C -0.638 175.339 176.094 -0.195 0.000 1.073 91 V CA -0.668 61.563 62.300 -0.115 0.000 0.956 91 V CB 1.820 33.520 31.823 -0.205 0.000 1.023 91 V HN 1.106 nan 8.190 nan 0.000 0.435 92 T N 3.342 117.779 114.554 -0.195 0.000 2.809 92 T HA 0.837 5.185 4.350 -0.002 0.000 0.284 92 T C -0.179 174.398 174.700 -0.204 0.000 0.992 92 T CA 0.106 62.098 62.100 -0.181 0.000 0.957 92 T CB 1.198 69.999 68.868 -0.112 0.000 0.942 92 T HN 1.425 nan 8.240 nan 0.000 0.439 93 A N 2.777 125.464 122.820 -0.221 0.000 2.374 93 A HA 0.789 5.108 4.320 -0.002 0.000 0.317 93 A C -0.757 176.804 177.584 -0.037 0.000 1.094 93 A CA -0.797 51.123 52.037 -0.195 0.000 0.765 93 A CB 1.074 19.800 19.000 -0.457 0.000 1.268 93 A HN 0.743 nan 8.150 nan 0.000 0.438 94 L N 3.106 124.328 121.223 -0.002 0.000 2.385 94 L HA 0.452 4.791 4.340 -0.002 0.000 0.285 94 L C -0.852 176.053 176.870 0.059 0.000 1.125 94 L CA 0.298 55.157 54.840 0.032 0.000 0.890 94 L CB 0.199 42.276 42.059 0.030 0.000 1.251 94 L HN 0.338 nan 8.230 nan 0.000 0.445 95 V N 5.104 125.057 119.914 0.064 0.000 2.328 95 V HA 0.310 4.429 4.120 -0.002 0.000 0.278 95 V C -0.175 175.961 176.094 0.070 0.000 1.021 95 V CA -0.698 61.643 62.300 0.068 0.000 0.838 95 V CB 0.934 32.747 31.823 -0.016 0.000 0.999 95 V HN 0.770 nan 8.190 nan 0.000 0.447 96 D N 4.739 125.181 120.400 0.070 0.000 2.705 96 D HA -0.188 4.451 4.640 -0.002 0.000 0.240 96 D C 1.342 177.670 176.300 0.047 0.000 1.137 96 D CA 1.400 55.434 54.000 0.056 0.000 0.677 96 D CB -0.943 39.891 40.800 0.056 0.000 1.049 96 D HN 1.306 nan 8.370 nan 0.000 0.427 97 G N -0.457 108.369 108.800 0.044 0.000 2.196 97 G HA2 -0.383 3.576 3.960 -0.002 0.000 0.268 97 G HA3 -0.383 3.576 3.960 -0.002 0.000 0.268 97 G C 0.379 175.300 174.900 0.034 0.000 0.975 97 G CA 1.227 46.348 45.100 0.035 0.000 0.648 97 G HN 0.522 nan 8.290 nan 0.000 0.538 98 K N -0.289 120.137 120.400 0.043 0.000 2.328 98 K HA 0.474 4.793 4.320 -0.002 0.000 0.246 98 K C -0.599 176.031 176.600 0.050 0.000 0.955 98 K CA -1.077 55.236 56.287 0.044 0.000 0.817 98 K CB 0.838 33.369 32.500 0.052 0.000 1.208 98 K HN 0.050 nan 8.250 nan 0.000 0.432 99 N N 1.710 120.431 118.700 0.034 0.000 2.442 99 N HA 0.030 4.769 4.740 -0.002 0.000 0.265 99 N C -1.178 174.357 175.510 0.042 0.000 1.138 99 N CA 0.025 53.087 53.050 0.021 0.000 0.956 99 N CB 0.225 38.708 38.487 -0.007 0.000 1.067 99 N HN 0.416 nan 8.380 nan 0.000 0.474 100 H N 1.773 120.804 119.070 -0.065 0.000 2.551 100 H HA 0.468 5.023 4.556 -0.002 0.000 0.321 100 H C -1.053 174.213 175.328 -0.104 0.000 1.028 100 H CA -0.732 55.272 56.048 -0.073 0.000 1.215 100 H CB 0.495 30.199 29.762 -0.097 0.000 1.414 100 H HN 0.140 nan 8.280 nan 0.000 0.480 101 V N 5.123 124.715 119.914 -0.537 0.000 2.432 101 V HA 0.225 4.343 4.120 -0.002 0.000 0.275 101 V C 0.021 175.820 176.094 -0.491 0.000 1.043 101 V CA -0.507 61.556 62.300 -0.396 0.000 0.925 101 V CB 1.093 32.776 31.823 -0.234 0.000 0.985 101 V HN 0.787 nan 8.190 nan 0.000 0.466 102 E N 3.201 123.253 120.200 -0.247 0.000 2.216 102 E HA 0.460 4.809 4.350 -0.002 0.000 0.260 102 E C -0.033 176.579 176.600 0.019 0.000 0.880 102 E CA -0.456 55.921 56.400 -0.038 0.000 0.765 102 E CB 1.501 31.338 29.700 0.229 0.000 1.174 102 E HN 0.852 nan 8.360 nan 0.000 0.417 103 T N 1.490 116.042 114.554 -0.003 0.000 2.813 103 T HA 0.494 4.843 4.350 -0.002 0.000 0.297 103 T C -0.196 174.538 174.700 0.056 0.000 1.036 103 T CA -0.271 61.792 62.100 -0.062 0.000 1.044 103 T CB 0.358 69.172 68.868 -0.090 0.000 0.993 103 T HN 0.462 nan 8.240 nan 0.000 0.535 104 Y N -1.759 118.519 120.300 -0.037 0.000 2.624 104 Y HA 0.608 5.157 4.550 -0.002 0.000 0.334 104 Y C -0.450 175.430 175.900 -0.034 0.000 1.155 104 Y CA -1.426 56.659 58.100 -0.024 0.000 1.046 104 Y CB 0.764 39.203 38.460 -0.034 0.000 1.316 104 Y HN 0.480 nan 8.280 nan 0.000 0.457 105 D N 0.285 120.825 120.400 0.234 0.000 2.463 105 D HA 0.118 4.757 4.640 -0.002 0.000 0.237 105 D C -0.397 176.069 176.300 0.278 0.000 1.013 105 D CA 0.816 54.898 54.000 0.137 0.000 0.910 105 D CB 0.599 41.430 40.800 0.052 0.000 1.080 105 D HN 0.335 nan 8.370 nan 0.000 0.498 106 K N 0.979 121.539 120.400 0.267 0.000 2.378 106 K HA 0.463 4.781 4.320 -0.002 0.000 0.252 106 K C -0.936 175.647 176.600 -0.028 0.000 0.931 106 K CA -0.870 55.519 56.287 0.170 0.000 0.794 106 K CB 2.912 35.482 32.500 0.116 0.000 1.181 106 K HN -0.052 nan 8.250 nan 0.000 0.425 107 L N 3.527 124.616 121.223 -0.224 0.000 2.356 107 L HA 0.563 4.902 4.340 -0.002 0.000 0.277 107 L C -1.149 175.502 176.870 -0.365 0.000 0.996 107 L CA -0.478 54.019 54.840 -0.571 0.000 0.822 107 L CB 1.130 42.505 42.059 -1.140 0.000 1.256 107 L HN 0.578 nan 8.230 nan 0.000 0.413 108 I N 5.540 125.914 120.570 -0.327 0.000 2.382 108 I HA 0.309 4.478 4.170 -0.002 0.000 0.286 108 I C -0.912 175.098 176.117 -0.178 0.000 1.002 108 I CA -0.361 60.837 61.300 -0.170 0.000 1.135 108 I CB 1.205 39.166 38.000 -0.064 0.000 1.288 108 I HN 0.482 nan 8.210 nan 0.000 0.448 109 F N 4.939 124.891 119.950 0.004 0.000 2.424 109 F HA 0.452 4.977 4.527 -0.002 0.000 0.356 109 F C 0.868 176.752 175.800 0.140 0.000 1.110 109 F CA -0.182 57.855 58.000 0.060 0.000 1.161 109 F CB 1.367 40.356 39.000 -0.019 0.000 1.115 109 F HN 0.561 nan 8.300 nan 0.000 0.507 110 A N 1.430 124.463 122.820 0.355 0.000 2.676 110 A HA 0.154 4.473 4.320 -0.002 0.000 0.258 110 A C 1.019 178.759 177.584 0.261 0.000 0.898 110 A CA -0.140 52.056 52.037 0.266 0.000 1.087 110 A CB -0.744 18.370 19.000 0.190 0.000 1.214 110 A HN 0.727 nan 8.150 nan 0.000 0.474 111 T N -3.064 111.678 114.554 0.313 0.000 3.163 111 T HA 0.368 4.716 4.350 -0.002 0.000 0.260 111 T C 1.578 176.394 174.700 0.193 0.000 1.156 111 T CA 1.158 63.411 62.100 0.254 0.000 1.072 111 T CB -0.426 68.604 68.868 0.269 0.000 0.937 111 T HN 1.836 nan 8.240 nan 0.000 0.528 112 G N 1.896 110.809 108.800 0.188 0.000 2.634 112 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.309 112 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.309 112 G C 0.157 175.133 174.900 0.127 0.000 1.265 112 G CA 1.001 46.188 45.100 0.144 0.000 0.998 112 G HN 1.692 nan 8.290 nan 0.000 0.551 113 S N -1.106 114.654 115.700 0.100 0.000 2.705 113 S HA 0.724 5.193 4.470 -0.002 0.000 0.280 113 S C -0.837 173.842 174.600 0.131 0.000 1.174 113 S CA 0.358 58.628 58.200 0.117 0.000 0.823 113 S CB 2.071 65.362 63.200 0.153 0.000 1.162 113 S HN 1.774 nan 8.310 nan 0.000 0.487 114 Q N -0.560 119.340 119.800 0.167 0.000 2.423 114 Q HA 0.712 5.051 4.340 -0.002 0.000 0.278 114 Q C -3.127 172.885 176.000 0.021 0.000 1.097 114 Q CA -2.460 53.386 55.803 0.071 0.000 0.809 114 Q CB 2.108 30.929 28.738 0.138 0.000 1.391 114 Q HN 0.447 nan 8.270 nan 0.000 0.428 115 P HA 0.121 nan 4.420 nan 0.000 0.271 115 P C -0.615 176.480 177.300 -0.343 0.000 1.218 115 P CA 0.020 62.809 63.100 -0.519 0.000 0.780 115 P CB 0.956 32.266 31.700 -0.648 0.000 0.901 116 I N 2.267 122.728 120.570 -0.182 0.000 2.428 116 I HA 0.208 4.377 4.170 -0.002 0.000 0.296 116 I C 0.504 176.693 176.117 0.121 0.000 0.985 116 I CA -0.920 60.379 61.300 -0.003 0.000 1.260 116 I CB 1.229 39.218 38.000 -0.017 0.000 1.389 116 I HN 0.201 nan 8.210 nan 0.000 0.484 117 L N 9.021 130.355 121.223 0.185 0.000 2.277 117 L HA 0.579 4.918 4.340 -0.002 0.000 0.284 117 L C -2.402 174.545 176.870 0.129 0.000 1.028 117 L CA -1.521 53.470 54.840 0.250 0.000 0.835 117 L CB 0.396 42.638 42.059 0.305 0.000 1.215 117 L HN 0.291 nan 8.230 nan 0.000 0.425 118 P HA 0.266 nan 4.420 nan 0.000 0.272 118 P C -2.637 174.691 177.300 0.047 0.000 1.240 118 P CA -1.074 62.054 63.100 0.046 0.000 0.791 118 P CB -0.225 31.488 31.700 0.022 0.000 0.978 119 P HA 0.187 nan 4.420 nan 0.000 0.263 119 P C -0.808 176.506 177.300 0.023 0.000 1.601 119 P CA 0.666 63.783 63.100 0.028 0.000 1.161 119 P CB -0.215 31.497 31.700 0.021 0.000 1.730 120 I N 2.520 123.105 120.570 0.026 0.000 2.447 120 I HA 0.284 4.453 4.170 -0.002 0.000 0.287 120 I C 0.720 176.847 176.117 0.016 0.000 1.023 120 I CA -1.148 60.162 61.300 0.016 0.000 1.083 120 I CB 2.499 40.504 38.000 0.007 0.000 1.245 120 I HN 0.090 nan 8.210 nan 0.000 0.434 121 K N 4.644 125.051 120.400 0.011 0.000 2.484 121 K HA 0.202 4.521 4.320 -0.002 0.000 0.280 121 K C 1.079 177.683 176.600 0.007 0.000 1.013 121 K CA 1.287 57.579 56.287 0.009 0.000 1.029 121 K CB 0.377 32.880 32.500 0.005 0.000 0.902 121 K HN 0.948 nan 8.250 nan 0.000 0.481 122 G N 1.898 110.704 108.800 0.010 0.000 2.199 122 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.254 122 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.254 122 G C -0.124 174.783 174.900 0.013 0.000 0.982 122 G CA 0.111 45.215 45.100 0.008 0.000 0.632 122 G HN 0.890 nan 8.290 nan 0.000 0.529 123 A N 0.071 122.904 122.820 0.022 0.000 2.267 123 A HA 0.775 5.094 4.320 -0.002 0.000 0.315 123 A C -0.113 177.518 177.584 0.078 0.000 1.297 123 A CA -0.149 51.912 52.037 0.040 0.000 0.865 123 A CB 1.234 20.247 19.000 0.021 0.000 1.165 123 A HN 0.265 nan 8.150 nan 0.000 0.513 124 E N 1.739 121.999 120.200 0.100 0.000 2.392 124 E HA 0.486 4.835 4.350 -0.002 0.000 0.279 124 E C -1.383 175.288 176.600 0.119 0.000 0.964 124 E CA -0.456 56.002 56.400 0.098 0.000 0.777 124 E CB 1.882 31.612 29.700 0.050 0.000 1.249 124 E HN 0.613 nan 8.360 nan 0.000 0.449 125 I N 1.432 122.044 120.570 0.071 0.000 2.488 125 I HA 0.292 4.460 4.170 -0.002 0.000 0.299 125 I C 0.773 176.869 176.117 -0.034 0.000 0.984 125 I CA -0.716 60.590 61.300 0.011 0.000 1.250 125 I CB 1.193 39.094 38.000 -0.165 0.000 1.389 125 I HN 0.136 nan 8.210 nan 0.000 0.488 126 K N 5.472 125.852 120.400 -0.033 0.000 2.383 126 K HA 0.070 4.389 4.320 -0.002 0.000 0.286 126 K C 0.097 176.654 176.600 -0.072 0.000 1.051 126 K CA -0.216 56.051 56.287 -0.034 0.000 0.974 126 K CB 0.527 33.020 32.500 -0.013 0.000 0.968 126 K HN 0.555 nan 8.250 nan 0.000 0.475 127 E N 2.851 123.016 120.200 -0.059 0.000 2.465 127 E HA -0.015 4.334 4.350 -0.002 0.000 0.260 127 E C 0.648 177.212 176.600 -0.060 0.000 0.980 127 E CA 1.200 57.559 56.400 -0.068 0.000 0.927 127 E CB 0.300 29.973 29.700 -0.045 0.000 0.934 127 E HN 0.887 nan 8.360 nan 0.000 0.459 128 G N 3.107 111.863 108.800 -0.073 0.000 2.349 128 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.213 128 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.213 128 G C 0.128 174.994 174.900 -0.057 0.000 1.044 128 G CA 0.093 45.161 45.100 -0.052 0.000 0.633 128 G HN 0.930 nan 8.290 nan 0.000 0.506 129 S N 1.059 116.713 115.700 -0.077 0.000 2.528 129 S HA 0.642 5.111 4.470 -0.002 0.000 0.277 129 S C 0.958 175.496 174.600 -0.104 0.000 1.297 129 S CA -0.255 57.905 58.200 -0.066 0.000 1.052 129 S CB 1.359 64.528 63.200 -0.052 0.000 0.917 129 S HN 0.625 nan 8.310 nan 0.000 0.492 130 L N 1.949 123.154 121.223 -0.030 0.000 2.685 130 L HA 0.279 4.618 4.340 -0.002 0.000 0.233 130 L C 1.039 177.968 176.870 0.099 0.000 1.173 130 L CA 0.172 55.019 54.840 0.011 0.000 0.961 130 L CB -0.524 41.568 42.059 0.055 0.000 1.217 130 L HN 0.777 nan 8.230 nan 0.000 0.478 131 E N -0.421 119.824 120.200 0.075 0.000 2.603 131 E HA 0.129 4.477 4.350 -0.002 0.000 0.211 131 E C -0.541 176.190 176.600 0.218 0.000 0.995 131 E CA -0.451 56.042 56.400 0.155 0.000 0.990 131 E CB 0.460 30.222 29.700 0.104 0.000 1.036 131 E HN 0.125 nan 8.360 nan 0.000 0.475 132 F N 2.117 122.018 119.950 -0.082 0.000 2.773 132 F HA -0.254 4.271 4.527 -0.002 0.000 0.251 132 F C 0.480 176.249 175.800 -0.053 0.000 1.020 132 F CA 0.764 58.629 58.000 -0.225 0.000 0.924 132 F CB -1.076 37.626 39.000 -0.497 0.000 0.919 132 F HN 0.137 nan 8.300 nan 0.000 0.846 133 E N 1.253 121.490 120.200 0.062 0.000 2.227 133 E HA 0.652 5.001 4.350 -0.002 0.000 0.282 133 E C 0.148 176.849 176.600 0.168 0.000 1.015 133 E CA -0.169 56.314 56.400 0.138 0.000 0.823 133 E CB 1.095 30.835 29.700 0.067 0.000 1.081 133 E HN 0.424 nan 8.360 nan 0.000 0.396 134 A N 2.782 125.752 122.820 0.251 0.000 2.322 134 A HA 0.191 4.510 4.320 -0.002 0.000 0.269 134 A C 1.130 178.779 177.584 0.108 0.000 1.094 134 A CA 0.101 52.273 52.037 0.226 0.000 0.807 134 A CB 0.754 19.871 19.000 0.195 0.000 1.047 134 A HN 0.858 nan 8.150 nan 0.000 0.487 135 T N -0.107 114.496 114.554 0.081 0.000 2.942 135 T HA 0.014 4.363 4.350 -0.002 0.000 0.265 135 T C 0.613 175.333 174.700 0.034 0.000 1.062 135 T CA 0.831 62.958 62.100 0.045 0.000 1.139 135 T CB -0.426 68.462 68.868 0.033 0.000 0.883 135 T HN 0.473 nan 8.240 nan 0.000 0.468 136 L N 2.614 123.856 121.223 0.032 0.000 2.281 136 L HA 0.480 4.819 4.340 -0.002 0.000 0.285 136 L C 0.019 176.895 176.870 0.010 0.000 1.074 136 L CA -0.758 54.090 54.840 0.014 0.000 0.817 136 L CB 0.759 42.819 42.059 0.002 0.000 1.168 136 L HN 0.188 nan 8.230 nan 0.000 0.434 137 E N 5.050 125.253 120.200 0.006 0.000 2.465 137 E HA 0.009 4.357 4.350 -0.002 0.000 0.260 137 E C 0.255 176.849 176.600 -0.011 0.000 0.980 137 E CA 0.784 57.185 56.400 0.003 0.000 0.927 137 E CB 0.127 29.828 29.700 0.001 0.000 0.934 137 E HN 0.701 nan 8.360 nan 0.000 0.459 138 N N 1.570 120.263 118.700 -0.012 0.000 2.979 138 N HA -0.202 4.537 4.740 -0.002 0.000 0.234 138 N C -1.024 174.451 175.510 -0.058 0.000 0.938 138 N CA 0.662 53.692 53.050 -0.033 0.000 0.961 138 N CB -1.352 37.109 38.487 -0.042 0.000 1.089 138 N HN 0.388 nan 8.380 nan 0.000 0.576 139 L N 2.332 123.524 121.223 -0.051 0.000 2.264 139 L HA 0.412 4.751 4.340 -0.002 0.000 0.289 139 L C -0.128 176.683 176.870 -0.098 0.000 1.044 139 L CA 0.061 54.841 54.840 -0.100 0.000 0.807 139 L CB 1.042 43.049 42.059 -0.086 0.000 1.192 139 L HN -0.020 nan 8.230 nan 0.000 0.425 140 Q N 4.348 124.052 119.800 -0.160 0.000 2.399 140 Q HA 0.510 4.849 4.340 -0.002 0.000 0.276 140 Q C -1.373 174.491 176.000 -0.227 0.000 1.098 140 Q CA -0.434 55.319 55.803 -0.084 0.000 0.827 140 Q CB 2.450 31.191 28.738 0.004 0.000 1.386 140 Q HN 0.540 nan 8.270 nan 0.000 0.443 141 F N -0.124 119.864 119.950 0.062 0.000 2.556 141 F HA 0.542 5.068 4.527 -0.002 0.000 0.327 141 F C 0.112 175.949 175.800 0.062 0.000 1.059 141 F CA -0.989 57.036 58.000 0.042 0.000 0.953 141 F CB 1.917 40.954 39.000 0.062 0.000 1.227 141 F HN 0.217 nan 8.300 nan 0.000 0.478 142 V N 0.250 120.316 119.914 0.253 0.000 2.465 142 V HA 0.476 4.595 4.120 -0.002 0.000 0.263 142 V C -0.214 176.041 176.094 0.268 0.000 0.981 142 V CA -0.599 61.833 62.300 0.220 0.000 0.838 142 V CB 0.860 32.783 31.823 0.168 0.000 1.068 142 V HN 0.993 nan 8.190 nan 0.000 0.458 143 K N 2.882 123.446 120.400 0.272 0.000 2.485 143 K HA 0.477 4.795 4.320 -0.002 0.000 0.200 143 K C 0.289 177.068 176.600 0.300 0.000 1.344 143 K CA -0.104 56.363 56.287 0.300 0.000 0.948 143 K CB 0.687 33.355 32.500 0.280 0.000 1.454 143 K HN 0.622 nan 8.250 nan 0.000 0.502 144 L N 1.125 122.497 121.223 0.247 0.000 2.416 144 L HA 0.197 4.536 4.340 -0.002 0.000 0.262 144 L C 1.173 178.108 176.870 0.108 0.000 1.093 144 L CA -0.596 54.369 54.840 0.208 0.000 0.801 144 L CB 0.254 42.403 42.059 0.151 0.000 1.191 144 L HN 0.141 nan 8.230 nan 0.000 0.459 145 Y N 1.153 121.196 120.300 -0.428 0.000 2.114 145 Y HA -0.319 4.230 4.550 -0.002 0.000 0.282 145 Y C 2.300 178.130 175.900 -0.116 0.000 1.165 145 Y CA 1.967 59.608 58.100 -0.765 0.000 1.148 145 Y CB -0.132 37.630 38.460 -1.163 0.000 0.972 145 Y HN 0.608 nan 8.280 nan 0.000 0.504 146 Q N 0.526 120.197 119.800 -0.215 0.000 2.135 146 Q HA -0.198 4.141 4.340 -0.002 0.000 0.204 146 Q C 1.960 177.894 176.000 -0.108 0.000 0.981 146 Q CA 2.220 57.906 55.803 -0.195 0.000 0.856 146 Q CB -0.507 28.220 28.738 -0.018 0.000 0.902 146 Q HN 0.681 nan 8.270 nan 0.000 0.425 147 N N -0.368 118.332 118.700 -0.000 0.000 2.069 147 N HA -0.187 4.552 4.740 -0.002 0.000 0.191 147 N C 1.773 177.299 175.510 0.028 0.000 1.031 147 N CA 1.344 54.434 53.050 0.066 0.000 0.852 147 N CB -0.160 38.418 38.487 0.151 0.000 1.018 147 N HN 0.289 nan 8.380 nan 0.000 0.423 148 S N 0.805 116.527 115.700 0.038 0.000 2.368 148 S HA -0.008 4.461 4.470 -0.002 0.000 0.224 148 S C 2.136 176.608 174.600 -0.214 0.000 1.029 148 S CA 0.815 59.024 58.200 0.014 0.000 0.988 148 S CB -0.358 63.013 63.200 0.284 0.000 0.838 148 S HN 0.338 nan 8.310 nan 0.000 0.462 149 A N 2.192 124.883 122.820 -0.215 0.000 1.877 149 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 149 A C 2.010 179.481 177.584 -0.188 0.000 1.186 149 A CA 1.858 53.740 52.037 -0.258 0.000 0.620 149 A CB -1.284 17.568 19.000 -0.246 0.000 0.822 149 A HN 0.596 nan 8.150 nan 0.000 0.443 150 D N -0.157 120.172 120.400 -0.118 0.000 2.106 150 D HA -0.146 4.493 4.640 -0.002 0.000 0.191 150 D C 1.862 178.129 176.300 -0.056 0.000 0.997 150 D CA 1.817 55.783 54.000 -0.056 0.000 0.834 150 D CB -0.339 40.456 40.800 -0.009 0.000 0.956 150 D HN 0.135 nan 8.370 nan 0.000 0.448 151 V N 0.672 120.554 119.914 -0.052 0.000 2.287 151 V HA -0.226 3.892 4.120 -0.002 0.000 0.248 151 V C 2.692 178.744 176.094 -0.070 0.000 1.053 151 V CA 1.534 63.825 62.300 -0.015 0.000 1.027 151 V CB -0.422 31.430 31.823 0.048 0.000 0.646 151 V HN 0.315 nan 8.190 nan 0.000 0.447 152 I N 0.063 120.505 120.570 -0.213 0.000 2.361 152 I HA -0.248 3.921 4.170 -0.002 0.000 0.251 152 I C 2.564 178.585 176.117 -0.161 0.000 1.133 152 I CA 1.313 62.444 61.300 -0.281 0.000 1.413 152 I CB -0.493 37.138 38.000 -0.616 0.000 1.073 152 I HN 0.316 nan 8.210 nan 0.000 0.424 153 A N 0.890 123.637 122.820 -0.121 0.000 1.855 153 A HA -0.203 4.115 4.320 -0.002 0.000 0.215 153 A C 2.315 179.877 177.584 -0.037 0.000 1.191 153 A CA 1.472 53.473 52.037 -0.061 0.000 0.613 153 A CB -0.430 18.546 19.000 -0.040 0.000 0.829 153 A HN 0.266 nan 8.150 nan 0.000 0.442 154 K N -0.282 120.100 120.400 -0.030 0.000 2.103 154 K HA -0.060 4.259 4.320 -0.002 0.000 0.207 154 K C 1.721 178.316 176.600 -0.008 0.000 1.048 154 K CA 1.310 57.588 56.287 -0.014 0.000 0.930 154 K CB -0.426 32.068 32.500 -0.009 0.000 0.716 154 K HN 0.450 nan 8.250 nan 0.000 0.444 155 L N 1.174 122.395 121.223 -0.003 0.000 2.349 155 L HA -0.178 4.161 4.340 -0.002 0.000 0.220 155 L C 2.182 179.053 176.870 0.001 0.000 1.130 155 L CA 0.737 55.587 54.840 0.016 0.000 0.791 155 L CB -0.305 41.774 42.059 0.033 0.000 0.918 155 L HN 0.204 nan 8.230 nan 0.000 0.444 156 E N -0.172 120.021 120.200 -0.011 0.000 2.072 156 E HA -0.127 4.222 4.350 -0.002 0.000 0.191 156 E C 0.969 177.568 176.600 -0.001 0.000 0.985 156 E CA 0.213 56.609 56.400 -0.006 0.000 0.801 156 E CB -0.431 29.264 29.700 -0.008 0.000 0.750 156 E HN 0.377 nan 8.360 nan 0.000 0.452 157 N N 2.149 120.847 118.700 -0.003 0.000 2.374 157 N HA -0.112 4.627 4.740 -0.002 0.000 0.269 157 N C 0.497 176.006 175.510 -0.001 0.000 1.310 157 N CA 0.355 53.403 53.050 -0.002 0.000 0.877 157 N CB 0.526 39.010 38.487 -0.005 0.000 1.096 157 N HN 0.007 nan 8.380 nan 0.000 0.484 158 K N 2.496 122.897 120.400 0.000 0.000 2.360 158 K HA -0.145 4.173 4.320 -0.002 0.000 0.201 158 K C 0.473 177.072 176.600 -0.002 0.000 1.046 158 K CA 1.237 57.524 56.287 0.001 0.000 0.940 158 K CB 0.207 32.708 32.500 0.002 0.000 0.748 158 K HN 0.539 nan 8.250 nan 0.000 0.465 159 D N 0.368 120.765 120.400 -0.005 0.000 2.277 159 D HA -0.043 4.595 4.640 -0.002 0.000 0.208 159 D C 0.169 176.461 176.300 -0.014 0.000 0.962 159 D CA 0.612 54.607 54.000 -0.009 0.000 0.865 159 D CB 0.174 40.969 40.800 -0.010 0.000 0.939 159 D HN 0.012 nan 8.370 nan 0.000 0.510 160 I N 1.599 122.160 120.570 -0.015 0.000 2.471 160 I HA 0.030 4.198 4.170 -0.002 0.000 0.294 160 I C 1.035 177.141 176.117 -0.018 0.000 1.123 160 I CA 0.631 61.916 61.300 -0.025 0.000 1.336 160 I CB 0.381 38.367 38.000 -0.023 0.000 1.430 160 I HN -0.040 nan 8.210 nan 0.000 0.533 161 K N 5.086 125.471 120.400 -0.025 0.000 2.462 161 K HA 0.259 4.577 4.320 -0.002 0.000 0.201 161 K C 0.203 176.786 176.600 -0.028 0.000 1.268 161 K CA 0.044 56.322 56.287 -0.016 0.000 0.933 161 K CB 0.669 33.163 32.500 -0.010 0.000 1.162 161 K HN 0.380 nan 8.250 nan 0.000 0.527 162 R N 1.444 121.915 120.500 -0.049 0.000 2.439 162 R HA 0.425 4.764 4.340 -0.002 0.000 0.310 162 R C -1.242 174.982 176.300 -0.126 0.000 0.955 162 R CA -0.527 55.533 56.100 -0.066 0.000 0.853 162 R CB 2.354 32.630 30.300 -0.040 0.000 1.171 162 R HN -0.175 nan 8.270 nan 0.000 0.449 163 V N 1.926 121.727 119.914 -0.188 0.000 2.555 163 V HA 0.675 4.794 4.120 -0.002 0.000 0.302 163 V C -0.159 175.762 176.094 -0.288 0.000 1.038 163 V CA -0.895 61.202 62.300 -0.339 0.000 0.887 163 V CB 1.807 33.217 31.823 -0.688 0.000 0.991 163 V HN 0.897 nan 8.190 nan 0.000 0.434 164 A N 4.264 126.921 122.820 -0.271 0.000 2.304 164 A HA 0.832 5.151 4.320 -0.002 0.000 0.323 164 A C -0.767 176.693 177.584 -0.206 0.000 1.195 164 A CA -0.523 51.387 52.037 -0.212 0.000 0.826 164 A CB 1.368 20.271 19.000 -0.162 0.000 1.184 164 A HN 0.676 nan 8.150 nan 0.000 0.496 165 V N 3.458 123.289 119.914 -0.138 0.000 2.384 165 V HA 0.334 4.453 4.120 -0.002 0.000 0.287 165 V C -0.276 175.786 176.094 -0.054 0.000 1.020 165 V CA -0.495 61.762 62.300 -0.071 0.000 0.850 165 V CB 1.438 33.274 31.823 0.023 0.000 0.987 165 V HN 0.617 nan 8.190 nan 0.000 0.436 166 V N 4.291 124.166 119.914 -0.065 0.000 2.350 166 V HA 0.888 5.007 4.120 -0.002 0.000 0.276 166 V C 0.580 176.646 176.094 -0.046 0.000 1.028 166 V CA 0.335 62.605 62.300 -0.050 0.000 0.860 166 V CB 0.816 32.597 31.823 -0.070 0.000 0.990 166 V HN 1.250 nan 8.190 nan 0.000 0.453 167 G N 4.109 112.896 108.800 -0.021 0.000 3.326 167 G HA2 0.318 4.277 3.960 -0.002 0.000 0.681 167 G HA3 0.318 4.277 3.960 -0.002 0.000 0.681 167 G C -0.185 174.699 174.900 -0.026 0.000 1.255 167 G CA -0.254 44.823 45.100 -0.038 0.000 0.976 167 G HN 1.325 nan 8.290 nan 0.000 0.563 168 A N 1.524 124.314 122.820 -0.050 0.000 2.610 168 A HA 0.757 5.075 4.320 -0.002 0.000 0.286 168 A C 1.503 179.054 177.584 -0.054 0.000 1.306 168 A CA 1.185 53.192 52.037 -0.049 0.000 0.942 168 A CB -0.185 18.703 19.000 -0.187 0.000 1.112 168 A HN 2.091 nan 8.150 nan 0.000 0.527 169 G N -1.042 107.722 108.800 -0.059 0.000 2.570 169 G HA2 0.250 4.209 3.960 -0.002 0.000 0.276 169 G HA3 0.250 4.209 3.960 -0.002 0.000 0.276 169 G C 0.756 175.618 174.900 -0.063 0.000 1.346 169 G CA 0.195 45.266 45.100 -0.048 0.000 1.034 169 G HN 0.684 nan 8.290 nan 0.000 0.512 170 Y N -1.311 118.929 120.300 -0.101 0.000 2.274 170 Y HA -0.028 4.521 4.550 -0.002 0.000 0.290 170 Y C 2.326 178.202 175.900 -0.041 0.000 1.145 170 Y CA 1.294 59.344 58.100 -0.084 0.000 1.203 170 Y CB -0.439 37.937 38.460 -0.139 0.000 0.984 170 Y HN 0.206 nan 8.280 nan 0.000 0.533 171 I N 1.155 121.283 120.570 -0.737 0.000 2.202 171 I HA -0.162 4.006 4.170 -0.002 0.000 0.242 171 I C 2.780 178.802 176.117 -0.160 0.000 1.091 171 I CA 1.435 62.472 61.300 -0.437 0.000 1.368 171 I CB -0.936 36.805 38.000 -0.432 0.000 1.058 171 I HN 0.466 nan 8.210 nan 0.000 0.410 172 G N 0.478 109.199 108.800 -0.131 0.000 2.432 172 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.219 172 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.219 172 G C 1.716 176.619 174.900 0.005 0.000 1.135 172 G CA 0.656 45.734 45.100 -0.036 0.000 0.767 172 G HN 0.227 nan 8.290 nan 0.000 0.550 173 V N 0.777 120.688 119.914 -0.005 0.000 2.307 173 V HA -0.154 3.965 4.120 -0.002 0.000 0.245 173 V C 2.688 178.766 176.094 -0.027 0.000 1.045 173 V CA 2.144 64.453 62.300 0.015 0.000 1.024 173 V CB -0.448 31.390 31.823 0.026 0.000 0.651 173 V HN 0.479 nan 8.190 nan 0.000 0.449 174 E N 0.071 120.247 120.200 -0.040 0.000 2.072 174 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 174 E C 2.258 178.795 176.600 -0.104 0.000 0.985 174 E CA 1.148 57.501 56.400 -0.079 0.000 0.801 174 E CB -0.198 29.482 29.700 -0.034 0.000 0.750 174 E HN 0.491 nan 8.360 nan 0.000 0.452 175 L N 0.712 121.898 121.223 -0.061 0.000 2.083 175 L HA -0.166 4.173 4.340 -0.002 0.000 0.209 175 L C 2.642 179.531 176.870 0.032 0.000 1.083 175 L CA 0.888 55.681 54.840 -0.077 0.000 0.752 175 L CB -0.539 41.565 42.059 0.074 0.000 0.899 175 L HN 0.147 nan 8.230 nan 0.000 0.433 176 A N 0.078 122.961 122.820 0.106 0.000 1.883 176 A HA -0.279 4.040 4.320 -0.002 0.000 0.217 176 A C 2.282 179.925 177.584 0.099 0.000 1.186 176 A CA 2.007 54.141 52.037 0.162 0.000 0.624 176 A CB -0.555 18.511 19.000 0.109 0.000 0.822 176 A HN 0.513 nan 8.150 nan 0.000 0.444 177 E N -0.084 120.082 120.200 -0.056 0.000 2.106 177 E HA -0.099 4.250 4.350 -0.002 0.000 0.192 177 E C 2.087 178.604 176.600 -0.138 0.000 0.984 177 E CA 1.019 57.294 56.400 -0.209 0.000 0.806 177 E CB -0.279 29.035 29.700 -0.643 0.000 0.750 177 E HN 0.515 nan 8.360 nan 0.000 0.458 178 A N 0.536 123.239 122.820 -0.196 0.000 1.877 178 A HA -0.146 4.173 4.320 -0.002 0.000 0.216 178 A C 1.942 179.377 177.584 -0.249 0.000 1.186 178 A CA 1.376 53.248 52.037 -0.276 0.000 0.620 178 A CB -0.979 17.756 19.000 -0.442 0.000 0.822 178 A HN 0.392 nan 8.150 nan 0.000 0.443 179 F N -0.494 119.443 119.950 -0.021 0.000 2.186 179 F HA -0.166 4.360 4.527 -0.002 0.000 0.299 179 F C 2.739 178.547 175.800 0.014 0.000 1.090 179 F CA 1.407 59.398 58.000 -0.014 0.000 1.307 179 F CB -0.093 38.894 39.000 -0.023 0.000 1.019 179 F HN 0.239 nan 8.300 nan 0.000 0.489 180 Q N 1.256 121.185 119.800 0.215 0.000 2.119 180 Q HA -0.166 4.173 4.340 -0.002 0.000 0.201 180 Q C 2.149 178.242 176.000 0.155 0.000 0.972 180 Q CA 1.470 57.385 55.803 0.186 0.000 0.847 180 Q CB -0.245 28.645 28.738 0.252 0.000 0.903 180 Q HN 0.361 nan 8.270 nan 0.000 0.433 181 R N -0.144 120.434 120.500 0.129 0.000 2.189 181 R HA -0.032 4.307 4.340 -0.002 0.000 0.223 181 R C 1.765 178.101 176.300 0.059 0.000 1.092 181 R CA 0.709 56.868 56.100 0.097 0.000 0.989 181 R CB 0.159 30.485 30.300 0.044 0.000 0.876 181 R HN -0.002 nan 8.270 nan 0.000 0.457 182 K N -0.592 119.841 120.400 0.054 0.000 2.444 182 K HA 0.093 4.412 4.320 -0.002 0.000 0.193 182 K C 0.892 177.530 176.600 0.062 0.000 1.024 182 K CA 0.712 57.027 56.287 0.047 0.000 1.077 182 K CB 0.892 33.422 32.500 0.049 0.000 0.833 182 K HN 0.389 nan 8.250 nan 0.000 0.517 183 G N 1.781 110.625 108.800 0.074 0.000 2.141 183 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.231 183 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.231 183 G C -0.104 174.831 174.900 0.059 0.000 0.984 183 G CA -0.105 45.031 45.100 0.060 0.000 0.660 183 G HN 0.106 nan 8.290 nan 0.000 0.525 184 K N 0.805 121.255 120.400 0.084 0.000 2.098 184 K HA 0.521 4.840 4.320 -0.002 0.000 0.261 184 K C 0.305 176.935 176.600 0.048 0.000 0.987 184 K CA -0.624 55.700 56.287 0.062 0.000 0.916 184 K CB 0.930 33.475 32.500 0.076 0.000 1.039 184 K HN 0.223 nan 8.250 nan 0.000 0.455 185 E N 1.518 121.726 120.200 0.013 0.000 2.259 185 E HA 0.198 4.547 4.350 -0.002 0.000 0.281 185 E C -0.408 176.181 176.600 -0.018 0.000 1.037 185 E CA -0.395 56.006 56.400 0.002 0.000 0.854 185 E CB 1.090 30.785 29.700 -0.008 0.000 1.051 185 E HN 0.156 nan 8.360 nan 0.000 0.409 186 V N 2.832 122.741 119.914 -0.009 0.000 2.680 186 V HA 0.420 4.539 4.120 -0.002 0.000 0.309 186 V C -0.247 175.799 176.094 -0.080 0.000 1.052 186 V CA -0.966 61.314 62.300 -0.034 0.000 0.908 186 V CB 2.201 34.050 31.823 0.044 0.000 1.001 186 V HN 0.394 nan 8.190 nan 0.000 0.431 187 V N 5.905 125.732 119.914 -0.146 0.000 2.483 187 V HA 0.612 4.731 4.120 -0.002 0.000 0.297 187 V C -1.153 174.822 176.094 -0.198 0.000 1.027 187 V CA -0.629 61.527 62.300 -0.240 0.000 0.855 187 V CB 1.619 33.166 31.823 -0.460 0.000 0.995 187 V HN 0.761 nan 8.190 nan 0.000 0.424 188 L N 8.497 129.636 121.223 -0.140 0.000 2.255 188 L HA 0.649 4.988 4.340 -0.002 0.000 0.289 188 L C -0.497 176.383 176.870 0.017 0.000 1.046 188 L CA 0.306 55.134 54.840 -0.021 0.000 0.816 188 L CB 0.865 42.975 42.059 0.086 0.000 1.197 188 L HN 0.604 nan 8.230 nan 0.000 0.427 189 I N 4.646 125.229 120.570 0.022 0.000 2.441 189 I HA 0.510 4.679 4.170 -0.002 0.000 0.295 189 I C -0.716 175.476 176.117 0.124 0.000 0.994 189 I CA -0.515 60.826 61.300 0.068 0.000 1.144 189 I CB 1.810 39.802 38.000 -0.013 0.000 1.314 189 I HN 0.520 nan 8.210 nan 0.000 0.445 190 D N 3.380 123.888 120.400 0.180 0.000 2.717 190 D HA 0.112 4.751 4.640 -0.002 0.000 0.223 190 D C -0.108 176.234 176.300 0.070 0.000 1.240 190 D CA -0.449 53.594 54.000 0.072 0.000 0.801 190 D CB 2.959 43.730 40.800 -0.049 0.000 1.556 190 D HN 0.247 nan 8.370 nan 0.000 0.462 191 V N 2.358 122.288 119.914 0.027 0.000 2.809 191 V HA 0.007 4.126 4.120 -0.002 0.000 0.256 191 V C 0.945 177.047 176.094 0.013 0.000 1.080 191 V CA 1.412 63.731 62.300 0.031 0.000 1.102 191 V CB 0.060 31.895 31.823 0.020 0.000 0.705 191 V HN 0.455 nan 8.190 nan 0.000 0.475 192 V N -1.519 118.373 119.914 -0.038 0.000 3.003 192 V HA 0.323 4.442 4.120 -0.002 0.000 0.305 192 V C 1.076 177.114 176.094 -0.095 0.000 1.078 192 V CA -0.154 62.105 62.300 -0.067 0.000 1.083 192 V CB 0.849 32.612 31.823 -0.100 0.000 1.039 192 V HN 0.310 nan 8.190 nan 0.000 0.481 193 D N 0.789 121.159 120.400 -0.050 0.000 2.363 193 D HA 0.130 4.769 4.640 -0.002 0.000 0.226 193 D C 0.704 176.989 176.300 -0.024 0.000 1.020 193 D CA 1.079 55.091 54.000 0.020 0.000 0.892 193 D CB 0.501 41.331 40.800 0.050 0.000 0.900 193 D HN 0.825 nan 8.370 nan 0.000 0.531 194 T N -1.090 113.265 114.554 -0.332 0.000 2.693 194 T HA 0.311 4.660 4.350 -0.002 0.000 0.304 194 T C -1.066 173.195 174.700 -0.732 0.000 1.471 194 T CA -0.783 61.050 62.100 -0.444 0.000 0.993 194 T CB 0.789 69.624 68.868 -0.055 0.000 1.554 194 T HN 0.194 nan 8.240 nan 0.000 0.496 195 C N 1.900 120.932 119.300 -0.447 0.000 2.335 195 C HA 0.790 5.248 4.460 -0.002 0.000 0.363 195 C C 1.334 176.308 174.990 -0.028 0.000 1.198 195 C CA -0.841 58.033 59.018 -0.240 0.000 2.279 195 C CB -1.087 26.664 27.740 0.019 0.000 2.334 195 C HN 1.174 nan 8.230 nan 0.000 0.559 196 L N -0.635 120.614 121.223 0.042 0.000 3.839 196 L HA -0.212 4.126 4.340 -0.002 0.000 0.416 196 L C 1.071 178.095 176.870 0.256 0.000 1.195 196 L CA 0.538 55.492 54.840 0.189 0.000 0.946 196 L CB -2.141 40.071 42.059 0.254 0.000 1.891 196 L HN 1.102 nan 8.230 nan 0.000 0.963 197 A N 0.252 123.159 122.820 0.145 0.000 2.520 197 A HA 0.464 4.783 4.320 -0.002 0.000 0.245 197 A C 1.569 179.272 177.584 0.199 0.000 1.072 197 A CA 0.997 53.106 52.037 0.121 0.000 0.761 197 A CB 0.453 19.473 19.000 0.033 0.000 1.004 197 A HN 1.386 nan 8.150 nan 0.000 0.499 198 G N 0.675 109.527 108.800 0.087 0.000 2.195 198 G HA2 -0.295 3.663 3.960 -0.002 0.000 0.246 198 G HA3 -0.295 3.663 3.960 -0.002 0.000 0.246 198 G C 0.448 175.134 174.900 -0.356 0.000 0.984 198 G CA 1.012 46.061 45.100 -0.085 0.000 0.633 198 G HN 0.847 nan 8.290 nan 0.000 0.525 199 Y N -1.298 118.971 120.300 -0.053 0.000 2.526 199 Y HA 0.538 5.087 4.550 -0.002 0.000 0.265 199 Y C 0.822 176.369 175.900 -0.589 0.000 1.092 199 Y CA -0.251 57.697 58.100 -0.253 0.000 1.277 199 Y CB 0.645 39.015 38.460 -0.150 0.000 1.228 199 Y HN 0.278 nan 8.280 nan 0.000 0.507 200 Y N -0.206 120.160 120.300 0.110 0.000 2.553 200 Y HA 0.359 4.908 4.550 -0.002 0.000 0.347 200 Y C -0.256 175.658 175.900 0.024 0.000 1.019 200 Y CA -1.904 56.226 58.100 0.051 0.000 1.032 200 Y CB 1.096 39.592 38.460 0.059 0.000 1.284 200 Y HN -0.228 nan 8.280 nan 0.000 0.466 201 D N 0.751 121.242 120.400 0.151 0.000 2.383 201 D HA 0.117 4.756 4.640 -0.002 0.000 0.248 201 D C 1.253 177.609 176.300 0.094 0.000 1.170 201 D CA -0.191 53.860 54.000 0.084 0.000 0.977 201 D CB 0.933 41.760 40.800 0.045 0.000 1.120 201 D HN 0.483 nan 8.370 nan 0.000 0.481 202 R N 1.299 121.836 120.500 0.062 0.000 2.159 202 R HA -0.208 4.131 4.340 -0.002 0.000 0.249 202 R C 1.145 177.479 176.300 0.055 0.000 1.136 202 R CA 2.096 58.230 56.100 0.056 0.000 0.951 202 R CB -0.720 29.604 30.300 0.040 0.000 0.876 202 R HN 0.647 nan 8.270 nan 0.000 0.440 203 D N -0.374 120.055 120.400 0.047 0.000 2.264 203 D HA -0.151 4.488 4.640 -0.002 0.000 0.208 203 D C 2.134 178.454 176.300 0.034 0.000 0.966 203 D CA 0.786 54.808 54.000 0.036 0.000 0.864 203 D CB -0.353 40.462 40.800 0.025 0.000 0.933 203 D HN 0.345 nan 8.370 nan 0.000 0.499 204 L N 0.910 122.163 121.223 0.050 0.000 2.249 204 L HA -0.034 4.305 4.340 -0.002 0.000 0.207 204 L C 2.800 179.668 176.870 -0.002 0.000 1.090 204 L CA 1.326 56.177 54.840 0.019 0.000 0.802 204 L CB -0.537 41.557 42.059 0.059 0.000 0.947 204 L HN 0.137 nan 8.230 nan 0.000 0.453 205 T N -4.137 110.452 114.554 0.058 0.000 2.904 205 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 205 T C 1.395 176.138 174.700 0.072 0.000 1.059 205 T CA 1.107 63.245 62.100 0.064 0.000 1.137 205 T CB -0.217 68.709 68.868 0.096 0.000 0.879 205 T HN 0.114 nan 8.240 nan 0.000 0.467 206 D N 1.073 121.513 120.400 0.066 0.000 2.117 206 D HA 0.033 4.672 4.640 -0.002 0.000 0.198 206 D C 1.951 178.280 176.300 0.048 0.000 0.982 206 D CA 0.532 54.574 54.000 0.069 0.000 0.828 206 D CB -0.498 40.333 40.800 0.053 0.000 0.967 206 D HN 0.283 nan 8.370 nan 0.000 0.464 207 L N 0.135 121.372 121.223 0.023 0.000 2.012 207 L HA -0.141 4.198 4.340 -0.002 0.000 0.210 207 L C 2.119 178.995 176.870 0.011 0.000 1.073 207 L CA 1.539 56.383 54.840 0.006 0.000 0.748 207 L CB -0.497 41.552 42.059 -0.016 0.000 0.891 207 L HN -0.018 nan 8.230 nan 0.000 0.431 208 M N -0.375 119.225 119.600 -0.001 0.000 2.132 208 M HA -0.060 4.418 4.480 -0.002 0.000 0.263 208 M C 2.204 178.548 176.300 0.072 0.000 1.065 208 M CA 2.037 57.342 55.300 0.008 0.000 1.122 208 M CB -0.813 31.765 32.600 -0.035 0.000 1.365 208 M HN 0.291 nan 8.290 nan 0.000 0.411 209 A N -0.505 122.378 122.820 0.104 0.000 1.933 209 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 209 A C 2.181 179.809 177.584 0.074 0.000 1.175 209 A CA 2.135 54.256 52.037 0.140 0.000 0.628 209 A CB -0.738 18.387 19.000 0.209 0.000 0.814 209 A HN 0.491 nan 8.150 nan 0.000 0.444 210 K N 0.482 120.916 120.400 0.056 0.000 2.057 210 K HA -0.158 4.161 4.320 -0.002 0.000 0.207 210 K C 1.869 178.499 176.600 0.049 0.000 1.049 210 K CA 1.740 58.046 56.287 0.031 0.000 0.931 210 K CB -0.451 32.061 32.500 0.019 0.000 0.714 210 K HN 0.483 nan 8.250 nan 0.000 0.440 211 N N 0.091 118.840 118.700 0.082 0.000 2.069 211 N HA -0.161 4.577 4.740 -0.002 0.000 0.191 211 N C 1.599 177.263 175.510 0.257 0.000 1.031 211 N CA 2.104 55.248 53.050 0.157 0.000 0.852 211 N CB -0.092 38.475 38.487 0.133 0.000 1.018 211 N HN 0.254 nan 8.380 nan 0.000 0.423 212 M N 0.064 119.787 119.600 0.205 0.000 2.099 212 M HA -0.087 4.392 4.480 -0.002 0.000 0.262 212 M C 1.949 178.327 176.300 0.130 0.000 1.067 212 M CA 1.330 56.771 55.300 0.234 0.000 1.124 212 M CB -0.332 32.374 32.600 0.176 0.000 1.353 212 M HN 0.233 nan 8.290 nan 0.000 0.410 213 E N 0.536 120.765 120.200 0.048 0.000 2.058 213 E HA -0.209 4.140 4.350 -0.002 0.000 0.194 213 E C 1.440 178.012 176.600 -0.046 0.000 0.997 213 E CA 1.179 57.569 56.400 -0.016 0.000 0.801 213 E CB -0.222 29.454 29.700 -0.041 0.000 0.746 213 E HN 0.579 nan 8.360 nan 0.000 0.450 214 E N -0.086 120.074 120.200 -0.068 0.000 2.526 214 E HA -0.085 4.264 4.350 -0.002 0.000 0.198 214 E C 0.752 177.107 176.600 -0.409 0.000 1.091 214 E CA 0.231 56.516 56.400 -0.192 0.000 0.880 214 E CB 0.096 29.681 29.700 -0.192 0.000 0.873 214 E HN 0.331 nan 8.360 nan 0.000 0.527 215 H N -1.233 117.706 119.070 -0.219 0.000 2.785 215 H HA 0.172 4.727 4.556 -0.002 0.000 0.268 215 H C 1.146 176.362 175.328 -0.187 0.000 1.153 215 H CA 0.612 56.447 56.048 -0.355 0.000 1.111 215 H CB 1.508 30.744 29.762 -0.876 0.000 1.633 215 H HN 0.329 nan 8.280 nan 0.000 0.576 216 G N 1.539 110.312 108.800 -0.045 0.000 2.175 216 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.244 216 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.244 216 G C 0.269 175.174 174.900 0.010 0.000 0.982 216 G CA -0.067 45.022 45.100 -0.018 0.000 0.641 216 G HN 0.288 nan 8.290 nan 0.000 0.527 217 I N 1.625 122.217 120.570 0.036 0.000 2.416 217 I HA 0.252 4.421 4.170 -0.002 0.000 0.288 217 I C 0.813 176.908 176.117 -0.037 0.000 1.051 217 I CA -0.272 61.046 61.300 0.030 0.000 1.375 217 I CB 1.397 39.453 38.000 0.092 0.000 1.407 217 I HN 0.274 nan 8.210 nan 0.000 0.516 218 Q N 7.257 127.013 119.800 -0.074 0.000 2.279 218 Q HA 0.446 4.785 4.340 -0.002 0.000 0.256 218 Q C -1.404 174.474 176.000 -0.204 0.000 0.937 218 Q CA -0.558 55.171 55.803 -0.123 0.000 0.933 218 Q CB 1.046 29.714 28.738 -0.116 0.000 1.189 218 Q HN 0.600 nan 8.270 nan 0.000 0.417 219 L N 3.072 124.128 121.223 -0.279 0.000 2.295 219 L HA 0.644 4.983 4.340 -0.002 0.000 0.285 219 L C -0.262 176.345 176.870 -0.438 0.000 1.035 219 L CA -0.732 53.796 54.840 -0.521 0.000 0.806 219 L CB 1.573 43.139 42.059 -0.823 0.000 1.214 219 L HN 0.766 nan 8.230 nan 0.000 0.426 220 A N 4.561 127.160 122.820 -0.368 0.000 3.258 220 A HA 0.517 4.836 4.320 -0.002 0.000 0.318 220 A C -0.478 177.176 177.584 0.117 0.000 0.990 220 A CA -0.438 51.535 52.037 -0.107 0.000 0.885 220 A CB -0.095 18.844 19.000 -0.102 0.000 1.090 220 A HN 0.577 nan 8.150 nan 0.000 0.479 221 F N 0.144 120.101 119.950 0.012 0.000 2.380 221 F HA 0.456 4.982 4.527 -0.002 0.000 0.325 221 F C 1.635 177.452 175.800 0.027 0.000 1.136 221 F CA 0.335 58.345 58.000 0.017 0.000 1.171 221 F CB 1.194 40.205 39.000 0.018 0.000 1.230 221 F HN 0.629 nan 8.300 nan 0.000 0.554 222 G N 1.582 110.514 108.800 0.220 0.000 2.153 222 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.252 222 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.252 222 G C -0.479 174.483 174.900 0.104 0.000 0.994 222 G CA -0.289 44.887 45.100 0.126 0.000 0.698 222 G HN 0.660 nan 8.290 nan 0.000 0.521 223 E N 0.151 120.421 120.200 0.118 0.000 2.187 223 E HA 0.509 4.858 4.350 -0.002 0.000 0.268 223 E C -0.478 176.169 176.600 0.079 0.000 0.896 223 E CA -0.527 55.933 56.400 0.101 0.000 0.766 223 E CB 1.470 31.251 29.700 0.135 0.000 1.142 223 E HN 0.097 nan 8.360 nan 0.000 0.408 224 T N 1.956 116.546 114.554 0.060 0.000 2.767 224 T HA 0.188 4.536 4.350 -0.002 0.000 0.288 224 T C 0.012 174.739 174.700 0.045 0.000 0.963 224 T CA -0.559 61.567 62.100 0.043 0.000 1.019 224 T CB 0.820 69.707 68.868 0.030 0.000 0.923 224 T HN 0.118 nan 8.240 nan 0.000 0.468 225 V N 5.355 125.292 119.914 0.038 0.000 2.479 225 V HA 0.095 4.214 4.120 -0.002 0.000 0.281 225 V C 1.270 177.378 176.094 0.024 0.000 1.031 225 V CA 0.345 62.666 62.300 0.036 0.000 1.038 225 V CB 0.733 32.567 31.823 0.019 0.000 0.981 225 V HN 0.852 nan 8.190 nan 0.000 0.478 226 K N 3.169 123.582 120.400 0.023 0.000 2.214 226 K HA 0.229 4.547 4.320 -0.002 0.000 0.201 226 K C 0.585 177.190 176.600 0.009 0.000 1.049 226 K CA 0.442 56.737 56.287 0.013 0.000 0.978 226 K CB 0.687 33.193 32.500 0.009 0.000 0.842 226 K HN 0.787 nan 8.250 nan 0.000 0.474 227 E N 0.113 120.318 120.200 0.008 0.000 2.388 227 E HA 0.194 4.543 4.350 -0.002 0.000 0.280 227 E C -1.843 174.757 176.600 0.000 0.000 1.019 227 E CA -0.520 55.881 56.400 0.003 0.000 0.806 227 E CB 2.188 31.888 29.700 -0.000 0.000 1.246 227 E HN -0.216 nan 8.360 nan 0.000 0.443 228 V N 2.248 122.158 119.914 -0.007 0.000 2.326 228 V HA 0.692 4.811 4.120 -0.002 0.000 0.281 228 V C -0.083 176.004 176.094 -0.012 0.000 1.015 228 V CA -0.167 62.124 62.300 -0.014 0.000 0.823 228 V CB 0.606 32.411 31.823 -0.030 0.000 1.009 228 V HN 0.713 nan 8.190 nan 0.000 0.436 229 A N 3.589 126.402 122.820 -0.010 0.000 2.322 229 A HA 1.068 5.386 4.320 -0.002 0.000 0.327 229 A C 0.218 177.795 177.584 -0.012 0.000 1.134 229 A CA -0.211 51.820 52.037 -0.010 0.000 0.831 229 A CB 1.908 20.902 19.000 -0.010 0.000 1.288 229 A HN 1.588 nan 8.150 nan 0.000 0.472 230 G N -0.135 108.658 108.800 -0.011 0.000 2.351 230 G HA2 0.249 4.208 3.960 -0.002 0.000 0.296 230 G HA3 0.249 4.208 3.960 -0.002 0.000 0.296 230 G C -1.378 173.517 174.900 -0.009 0.000 1.685 230 G CA -1.022 44.071 45.100 -0.011 0.000 0.936 230 G HN 0.750 nan 8.290 nan 0.000 0.714 231 N N 0.932 119.627 118.700 -0.008 0.000 2.555 231 N HA 0.416 5.155 4.740 -0.002 0.000 0.244 231 N C 1.289 176.796 175.510 -0.006 0.000 1.114 231 N CA 0.681 53.727 53.050 -0.006 0.000 0.963 231 N CB 0.799 39.282 38.487 -0.006 0.000 1.276 231 N HN 1.611 nan 8.380 nan 0.000 0.510 232 G N 2.160 110.957 108.800 -0.004 0.000 2.241 232 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.244 232 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.244 232 G C 0.043 174.941 174.900 -0.004 0.000 0.998 232 G CA 0.675 45.773 45.100 -0.003 0.000 0.621 232 G HN 0.626 nan 8.290 nan 0.000 0.519 233 K N -1.455 118.940 120.400 -0.008 0.000 2.617 233 K HA 0.684 5.003 4.320 -0.002 0.000 0.293 233 K C -0.598 175.992 176.600 -0.017 0.000 1.034 233 K CA -0.855 55.425 56.287 -0.011 0.000 0.884 233 K CB 1.292 33.784 32.500 -0.013 0.000 1.541 233 K HN 0.359 nan 8.250 nan 0.000 0.409 234 V N 1.865 121.764 119.914 -0.025 0.000 2.540 234 V HA 0.002 4.121 4.120 -0.002 0.000 0.297 234 V C 0.436 176.512 176.094 -0.029 0.000 1.024 234 V CA 0.824 63.105 62.300 -0.032 0.000 1.105 234 V CB 0.524 32.317 31.823 -0.050 0.000 0.938 234 V HN 0.890 nan 8.190 nan 0.000 0.482 235 E N 2.991 123.177 120.200 -0.023 0.000 2.576 235 E HA 0.261 4.610 4.350 -0.002 0.000 0.214 235 E C 0.212 176.805 176.600 -0.012 0.000 0.859 235 E CA -0.117 56.272 56.400 -0.018 0.000 1.399 235 E CB 1.114 30.805 29.700 -0.015 0.000 1.374 235 E HN 0.617 nan 8.360 nan 0.000 0.718 236 K N 0.933 121.327 120.400 -0.009 0.000 2.551 236 K HA 0.488 4.807 4.320 -0.002 0.000 0.269 236 K C -2.016 174.591 176.600 0.012 0.000 0.949 236 K CA -0.575 55.715 56.287 0.004 0.000 0.849 236 K CB 2.363 34.860 32.500 -0.006 0.000 1.411 236 K HN -0.056 nan 8.250 nan 0.000 0.432 237 I N 4.805 125.404 120.570 0.048 0.000 2.436 237 I HA 0.458 4.627 4.170 -0.002 0.000 0.289 237 I C -1.358 174.809 176.117 0.083 0.000 1.010 237 I CA -0.870 60.468 61.300 0.063 0.000 1.098 237 I CB 1.040 39.086 38.000 0.078 0.000 1.266 237 I HN 0.550 nan 8.210 nan 0.000 0.434 238 I N 7.052 127.646 120.570 0.041 0.000 2.378 238 I HA 0.384 4.553 4.170 -0.002 0.000 0.291 238 I C 0.415 176.553 176.117 0.034 0.000 0.992 238 I CA -0.258 61.048 61.300 0.010 0.000 1.154 238 I CB 1.974 39.965 38.000 -0.014 0.000 1.315 238 I HN 0.587 nan 8.210 nan 0.000 0.448 239 T N -0.353 114.222 114.554 0.035 0.000 2.768 239 T HA 0.272 4.621 4.350 -0.002 0.000 0.268 239 T C 0.657 175.372 174.700 0.025 0.000 0.969 239 T CA -0.393 61.743 62.100 0.060 0.000 1.008 239 T CB 1.491 70.444 68.868 0.142 0.000 1.371 239 T HN 0.548 nan 8.240 nan 0.000 0.587 240 D N -0.063 120.361 120.400 0.039 0.000 2.123 240 D HA -0.043 4.595 4.640 -0.002 0.000 0.196 240 D C 1.320 177.628 176.300 0.013 0.000 0.992 240 D CA 1.370 55.386 54.000 0.026 0.000 0.833 240 D CB 0.060 40.883 40.800 0.038 0.000 0.954 240 D HN 0.610 nan 8.370 nan 0.000 0.455 241 K N -0.885 119.527 120.400 0.020 0.000 2.506 241 K HA 0.251 4.570 4.320 -0.002 0.000 0.204 241 K C -0.108 176.464 176.600 -0.047 0.000 1.045 241 K CA -0.359 55.927 56.287 -0.000 0.000 1.074 241 K CB 0.825 33.340 32.500 0.025 0.000 0.842 241 K HN -0.003 nan 8.250 nan 0.000 0.514 242 N N 0.771 119.411 118.700 -0.101 0.000 3.717 242 N HA 0.135 4.874 4.740 -0.002 0.000 0.239 242 N C -1.850 173.430 175.510 -0.383 0.000 1.388 242 N CA -0.361 52.527 53.050 -0.272 0.000 0.828 242 N CB 1.477 39.723 38.487 -0.403 0.000 1.468 242 N HN -0.023 nan 8.380 nan 0.000 0.445 243 E N 0.413 120.271 120.200 -0.569 0.000 2.293 243 E HA 0.439 4.788 4.350 -0.002 0.000 0.270 243 E C -1.444 174.755 176.600 -0.668 0.000 0.879 243 E CA -0.438 55.694 56.400 -0.446 0.000 0.756 243 E CB 2.152 31.724 29.700 -0.214 0.000 1.208 243 E HN 0.354 nan 8.360 nan 0.000 0.428 244 Y N 0.618 120.901 120.300 -0.029 0.000 2.391 244 Y HA 0.252 4.801 4.550 -0.002 0.000 0.341 244 Y C -0.472 175.406 175.900 -0.038 0.000 0.965 244 Y CA -1.139 56.941 58.100 -0.034 0.000 1.067 244 Y CB 1.471 39.908 38.460 -0.039 0.000 1.199 244 Y HN 0.335 nan 8.280 nan 0.000 0.450 245 D N 3.355 123.813 120.400 0.098 0.000 2.316 245 D HA 0.444 5.083 4.640 -0.002 0.000 0.245 245 D C -0.416 175.906 176.300 0.036 0.000 1.171 245 D CA 0.150 54.174 54.000 0.041 0.000 0.856 245 D CB 1.171 41.980 40.800 0.017 0.000 1.090 245 D HN 0.382 nan 8.370 nan 0.000 0.476 246 V N -0.624 119.296 119.914 0.009 0.000 3.159 246 V HA 0.528 4.647 4.120 -0.002 0.000 0.308 246 V C -0.289 175.779 176.094 -0.044 0.000 1.190 246 V CA -0.829 61.455 62.300 -0.028 0.000 1.037 246 V CB 2.753 34.547 31.823 -0.048 0.000 1.060 246 V HN 0.219 nan 8.190 nan 0.000 0.437 247 D N 1.126 121.486 120.400 -0.067 0.000 2.433 247 D HA 0.329 4.968 4.640 -0.002 0.000 0.211 247 D C -0.004 176.244 176.300 -0.086 0.000 1.114 247 D CA 0.590 54.552 54.000 -0.063 0.000 0.837 247 D CB 1.510 42.279 40.800 -0.052 0.000 0.984 247 D HN 0.667 nan 8.370 nan 0.000 0.505 248 M N 0.974 120.498 119.600 -0.127 0.000 2.373 248 M HA 0.272 4.751 4.480 -0.002 0.000 0.290 248 M C -2.453 173.724 176.300 -0.205 0.000 1.143 248 M CA -0.486 54.717 55.300 -0.163 0.000 0.949 248 M CB 2.550 35.025 32.600 -0.207 0.000 1.756 248 M HN -0.380 nan 8.290 nan 0.000 0.494 249 V N 5.395 125.200 119.914 -0.182 0.000 2.588 249 V HA 0.612 4.731 4.120 -0.002 0.000 0.304 249 V C -0.679 175.290 176.094 -0.209 0.000 1.042 249 V CA -0.722 61.463 62.300 -0.191 0.000 0.877 249 V CB 2.053 33.788 31.823 -0.147 0.000 0.996 249 V HN 0.652 nan 8.190 nan 0.000 0.425 250 I N 5.528 125.975 120.570 -0.205 0.000 2.406 250 I HA 0.449 4.618 4.170 -0.002 0.000 0.290 250 I C -0.359 175.654 176.117 -0.173 0.000 0.999 250 I CA -0.473 60.733 61.300 -0.157 0.000 1.124 250 I CB 1.793 39.773 38.000 -0.034 0.000 1.289 250 I HN 0.397 nan 8.210 nan 0.000 0.441 251 L N 5.734 126.798 121.223 -0.265 0.000 2.257 251 L HA 0.561 4.900 4.340 -0.002 0.000 0.290 251 L C 0.481 177.255 176.870 -0.160 0.000 1.044 251 L CA -0.369 54.320 54.840 -0.252 0.000 0.810 251 L CB 1.393 43.192 42.059 -0.432 0.000 1.193 251 L HN 0.742 nan 8.230 nan 0.000 0.425 252 A N 3.403 126.145 122.820 -0.130 0.000 3.253 252 A HA 0.406 4.725 4.320 -0.002 0.000 0.290 252 A C 0.713 178.196 177.584 -0.168 0.000 0.950 252 A CA -0.322 51.626 52.037 -0.148 0.000 0.986 252 A CB 0.265 19.209 19.000 -0.092 0.000 1.104 252 A HN 0.588 nan 8.150 nan 0.000 0.481 253 V N -2.953 116.850 119.914 -0.186 0.000 3.471 253 V HA 0.632 4.751 4.120 -0.002 0.000 0.258 253 V C 0.816 176.812 176.094 -0.164 0.000 1.192 253 V CA 0.637 62.853 62.300 -0.139 0.000 1.116 253 V CB -0.471 31.301 31.823 -0.085 0.000 0.792 253 V HN 1.531 nan 8.190 nan 0.000 0.459 254 G N -0.481 108.108 108.800 -0.351 0.000 2.361 254 G HA2 0.390 4.348 3.960 -0.002 0.000 0.305 254 G HA3 0.390 4.348 3.960 -0.002 0.000 0.305 254 G C -1.504 173.072 174.900 -0.541 0.000 1.367 254 G CA -0.628 44.296 45.100 -0.293 0.000 0.951 254 G HN 0.220 nan 8.290 nan 0.000 0.615 255 F N -0.433 119.545 119.950 0.046 0.000 2.620 255 F HA 0.871 5.397 4.527 -0.002 0.000 0.320 255 F C 0.529 176.351 175.800 0.037 0.000 1.069 255 F CA -0.965 57.050 58.000 0.026 0.000 0.953 255 F CB 2.404 41.433 39.000 0.048 0.000 1.322 255 F HN 0.742 nan 8.300 nan 0.000 0.479 256 R N 0.870 121.495 120.500 0.208 0.000 2.686 256 R HA 0.646 4.985 4.340 -0.002 0.000 0.286 256 R C -3.297 173.041 176.300 0.064 0.000 0.969 256 R CA -2.081 54.065 56.100 0.077 0.000 0.898 256 R CB 1.868 32.185 30.300 0.028 0.000 1.183 256 R HN 0.224 nan 8.270 nan 0.000 0.456 257 P HA -0.009 nan 4.420 nan 0.000 0.271 257 P C -0.970 176.284 177.300 -0.076 0.000 1.218 257 P CA -0.342 62.740 63.100 -0.029 0.000 0.780 257 P CB 0.558 32.181 31.700 -0.128 0.000 0.901 258 N N 1.865 120.540 118.700 -0.041 0.000 2.602 258 N HA 0.130 4.868 4.740 -0.002 0.000 0.238 258 N C 0.715 176.111 175.510 -0.191 0.000 1.084 258 N CA 0.122 53.144 53.050 -0.048 0.000 0.952 258 N CB 0.141 38.662 38.487 0.056 0.000 1.244 258 N HN 0.464 nan 8.380 nan 0.000 0.512 259 T N -3.149 111.188 114.554 -0.360 0.000 3.170 259 T HA 0.012 4.361 4.350 -0.002 0.000 0.288 259 T C 1.367 175.878 174.700 -0.316 0.000 0.992 259 T CA -0.297 61.352 62.100 -0.752 0.000 0.909 259 T CB 0.166 68.200 68.868 -1.390 0.000 1.133 259 T HN 0.201 nan 8.240 nan 0.000 0.530 260 T N 1.437 115.912 114.554 -0.132 0.000 2.881 260 T HA 0.109 4.458 4.350 -0.002 0.000 0.270 260 T C 1.657 176.384 174.700 0.045 0.000 1.068 260 T CA 0.812 62.892 62.100 -0.033 0.000 1.131 260 T CB -0.699 68.164 68.868 -0.008 0.000 0.871 260 T HN 0.489 nan 8.240 nan 0.000 0.479 261 L N 0.443 121.708 121.223 0.070 0.000 2.450 261 L HA 0.054 4.393 4.340 -0.002 0.000 0.224 261 L C 2.774 179.807 176.870 0.271 0.000 1.149 261 L CA 0.867 55.805 54.840 0.164 0.000 0.816 261 L CB -0.607 41.591 42.059 0.231 0.000 0.932 261 L HN 0.394 nan 8.230 nan 0.000 0.449 262 G N -0.468 108.472 108.800 0.233 0.000 2.432 262 G HA2 -0.313 3.645 3.960 -0.002 0.000 0.219 262 G HA3 -0.313 3.645 3.960 -0.002 0.000 0.219 262 G C 0.844 175.897 174.900 0.255 0.000 1.135 262 G CA 0.688 45.970 45.100 0.304 0.000 0.767 262 G HN 0.550 nan 8.290 nan 0.000 0.550 263 N N -1.219 117.594 118.700 0.188 0.000 2.735 263 N HA -0.173 4.566 4.740 -0.002 0.000 0.248 263 N C 1.393 176.962 175.510 0.098 0.000 1.083 263 N CA 1.749 54.889 53.050 0.150 0.000 0.703 263 N CB -1.338 37.282 38.487 0.222 0.000 1.005 263 N HN 1.169 nan 8.380 nan 0.000 0.550 264 G N -0.881 107.958 108.800 0.065 0.000 2.257 264 G HA2 -0.425 3.534 3.960 -0.002 0.000 0.267 264 G HA3 -0.425 3.534 3.960 -0.002 0.000 0.267 264 G C 1.105 176.008 174.900 0.006 0.000 0.984 264 G CA 0.938 46.057 45.100 0.032 0.000 0.626 264 G HN 0.488 nan 8.290 nan 0.000 0.540 265 K N 0.002 120.388 120.400 -0.023 0.000 2.362 265 K HA 0.161 4.479 4.320 -0.002 0.000 0.200 265 K C 1.287 177.791 176.600 -0.160 0.000 1.046 265 K CA 0.754 56.963 56.287 -0.129 0.000 0.952 265 K CB 0.126 32.434 32.500 -0.319 0.000 0.753 265 K HN 0.593 nan 8.250 nan 0.000 0.466 266 I N 2.046 122.565 120.570 -0.084 0.000 2.441 266 I HA 0.091 4.260 4.170 -0.002 0.000 0.295 266 I C -0.463 175.692 176.117 0.064 0.000 0.994 266 I CA -1.082 60.204 61.300 -0.022 0.000 1.144 266 I CB 1.602 39.618 38.000 0.027 0.000 1.314 266 I HN -0.183 nan 8.210 nan 0.000 0.445 267 D N 6.503 126.936 120.400 0.055 0.000 2.488 267 D HA 0.293 4.931 4.640 -0.002 0.000 0.238 267 D C -0.327 176.048 176.300 0.125 0.000 1.138 267 D CA 0.511 54.554 54.000 0.072 0.000 0.873 267 D CB 0.736 41.574 40.800 0.064 0.000 1.183 267 D HN 0.240 nan 8.370 nan 0.000 0.458 268 L N 1.640 122.920 121.223 0.095 0.000 2.333 268 L HA 0.449 4.787 4.340 -0.002 0.000 0.269 268 L C 0.086 177.040 176.870 0.141 0.000 1.010 268 L CA -1.192 53.706 54.840 0.096 0.000 0.818 268 L CB 1.173 43.236 42.059 0.005 0.000 1.306 268 L HN 0.228 nan 8.230 nan 0.000 0.430 269 F N 1.572 121.511 119.950 -0.019 0.000 2.378 269 F HA 0.241 4.767 4.527 -0.002 0.000 0.319 269 F C 1.751 177.521 175.800 -0.050 0.000 1.155 269 F CA -0.547 57.445 58.000 -0.014 0.000 1.157 269 F CB 0.773 39.772 39.000 -0.001 0.000 1.252 269 F HN 0.564 nan 8.300 nan 0.000 0.550 270 R N 1.689 121.740 120.500 -0.749 0.000 2.185 270 R HA -0.238 4.101 4.340 -0.002 0.000 0.247 270 R C 0.709 176.835 176.300 -0.290 0.000 1.159 270 R CA 2.093 57.886 56.100 -0.511 0.000 0.988 270 R CB -0.959 28.954 30.300 -0.645 0.000 0.871 270 R HN 0.721 nan 8.270 nan 0.000 0.458 271 N N -0.530 118.041 118.700 -0.215 0.000 2.270 271 N HA 0.093 4.831 4.740 -0.002 0.000 0.198 271 N C 0.954 176.375 175.510 -0.149 0.000 1.117 271 N CA 0.633 53.595 53.050 -0.147 0.000 0.845 271 N CB 0.960 39.356 38.487 -0.152 0.000 0.980 271 N HN 0.482 nan 8.380 nan 0.000 0.486 272 G N -0.742 107.989 108.800 -0.116 0.000 2.232 272 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.226 272 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.226 272 G C 0.311 175.080 174.900 -0.218 0.000 0.996 272 G CA 0.068 45.074 45.100 -0.157 0.000 0.626 272 G HN 0.777 nan 8.290 nan 0.000 0.509 273 A N 0.274 123.005 122.820 -0.148 0.000 2.520 273 A HA 0.546 4.865 4.320 -0.002 0.000 0.235 273 A C 0.295 177.851 177.584 -0.046 0.000 1.065 273 A CA 0.149 52.112 52.037 -0.123 0.000 0.764 273 A CB -0.039 18.968 19.000 0.013 0.000 1.002 273 A HN 0.733 nan 8.150 nan 0.000 0.502 274 F N 0.792 120.775 119.950 0.054 0.000 2.538 274 F HA 0.200 4.726 4.527 -0.002 0.000 0.371 274 F C 0.641 176.483 175.800 0.071 0.000 1.087 274 F CA -0.090 57.934 58.000 0.041 0.000 1.250 274 F CB 0.597 39.620 39.000 0.037 0.000 1.110 274 F HN 0.471 nan 8.300 nan 0.000 0.570 275 L N 6.790 128.175 121.223 0.270 0.000 2.313 275 L HA 0.496 4.835 4.340 -0.002 0.000 0.282 275 L C -0.441 176.513 176.870 0.140 0.000 1.092 275 L CA -0.279 54.670 54.840 0.181 0.000 0.831 275 L CB 0.493 42.661 42.059 0.181 0.000 1.159 275 L HN 0.383 nan 8.230 nan 0.000 0.442 276 V N 2.513 122.490 119.914 0.106 0.000 2.962 276 V HA 0.736 4.855 4.120 -0.002 0.000 0.313 276 V C -0.307 175.823 176.094 0.060 0.000 1.099 276 V CA -0.889 61.459 62.300 0.080 0.000 0.971 276 V CB 1.704 33.590 31.823 0.104 0.000 1.028 276 V HN 0.901 nan 8.190 nan 0.000 0.430 277 N N 1.729 120.452 118.700 0.039 0.000 2.431 277 N HA 0.304 5.043 4.740 -0.002 0.000 0.289 277 N C 0.431 175.960 175.510 0.032 0.000 1.277 277 N CA -0.479 52.587 53.050 0.027 0.000 0.972 277 N CB 0.107 38.597 38.487 0.005 0.000 1.143 277 N HN 0.697 nan 8.380 nan 0.000 0.578 278 K N -1.026 119.375 120.400 0.003 0.000 2.515 278 K HA 0.047 4.365 4.320 -0.002 0.000 0.196 278 K C 0.806 177.417 176.600 0.019 0.000 1.038 278 K CA 0.694 56.979 56.287 -0.003 0.000 0.967 278 K CB -0.046 32.422 32.500 -0.055 0.000 0.780 278 K HN 0.387 nan 8.250 nan 0.000 0.483 279 R N 0.037 120.565 120.500 0.048 0.000 2.432 279 R HA 0.086 4.425 4.340 -0.002 0.000 0.260 279 R C -0.160 176.255 176.300 0.191 0.000 0.935 279 R CA -0.017 56.142 56.100 0.098 0.000 1.080 279 R CB 0.650 31.018 30.300 0.115 0.000 1.155 279 R HN 0.042 nan 8.270 nan 0.000 0.531 280 Q N -0.013 119.876 119.800 0.148 0.000 2.489 280 Q HA -0.218 4.120 4.340 -0.002 0.000 0.259 280 Q C -0.575 175.557 176.000 0.219 0.000 0.934 280 Q CA 1.155 57.073 55.803 0.191 0.000 1.131 280 Q CB -1.799 27.064 28.738 0.208 0.000 1.472 280 Q HN 0.555 nan 8.270 nan 0.000 0.560 281 E N 1.101 121.330 120.200 0.048 0.000 2.227 281 E HA 0.361 4.710 4.350 -0.002 0.000 0.282 281 E C 0.520 177.028 176.600 -0.154 0.000 1.015 281 E CA 0.329 56.559 56.400 -0.282 0.000 0.823 281 E CB 0.894 30.323 29.700 -0.451 0.000 1.081 281 E HN 0.252 nan 8.360 nan 0.000 0.396 282 T N 0.698 115.145 114.554 -0.177 0.000 2.729 282 T HA 0.034 4.383 4.350 -0.002 0.000 0.298 282 T C 1.299 175.941 174.700 -0.095 0.000 1.013 282 T CA 0.028 62.077 62.100 -0.086 0.000 0.957 282 T CB 0.951 69.758 68.868 -0.102 0.000 1.130 282 T HN 0.466 nan 8.240 nan 0.000 0.526 283 S N -0.776 114.891 115.700 -0.054 0.000 2.595 283 S HA 0.129 4.597 4.470 -0.002 0.000 0.235 283 S C 0.591 175.144 174.600 -0.078 0.000 0.974 283 S CA -0.114 58.055 58.200 -0.051 0.000 0.942 283 S CB -0.829 62.357 63.200 -0.023 0.000 0.766 283 S HN 0.616 nan 8.310 nan 0.000 0.536 284 I N 2.667 123.171 120.570 -0.110 0.000 2.330 284 I HA 0.379 4.548 4.170 -0.002 0.000 0.289 284 I C -2.685 173.367 176.117 -0.109 0.000 1.001 284 I CA -2.834 58.404 61.300 -0.103 0.000 1.193 284 I CB 1.798 39.716 38.000 -0.137 0.000 1.345 284 I HN -0.095 nan 8.210 nan 0.000 0.461 285 P HA 0.056 nan 4.420 nan 0.000 0.266 285 P C 0.848 178.106 177.300 -0.070 0.000 1.195 285 P CA 0.695 63.738 63.100 -0.094 0.000 0.768 285 P CB 0.648 32.324 31.700 -0.041 0.000 0.838 286 G N 0.938 109.664 108.800 -0.123 0.000 2.225 286 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.254 286 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.254 286 G C -0.043 174.860 174.900 0.005 0.000 0.988 286 G CA -0.014 45.096 45.100 0.016 0.000 0.625 286 G HN 0.541 nan 8.290 nan 0.000 0.527 287 V N 1.392 121.207 119.914 -0.165 0.000 2.384 287 V HA 0.709 4.828 4.120 -0.002 0.000 0.287 287 V C -0.229 175.711 176.094 -0.255 0.000 1.020 287 V CA -0.941 61.279 62.300 -0.134 0.000 0.850 287 V CB 1.007 32.795 31.823 -0.059 0.000 0.987 287 V HN 0.256 nan 8.190 nan 0.000 0.436 288 Y N 2.256 122.493 120.300 -0.105 0.000 2.567 288 Y HA 0.853 5.402 4.550 -0.002 0.000 0.333 288 Y C 0.354 176.254 175.900 -0.001 0.000 1.106 288 Y CA -0.917 57.159 58.100 -0.042 0.000 1.157 288 Y CB 2.061 40.502 38.460 -0.033 0.000 1.277 288 Y HN 0.685 nan 8.280 nan 0.000 0.490 289 A N 2.176 125.133 122.820 0.229 0.000 2.455 289 A HA 0.853 5.172 4.320 -0.002 0.000 0.300 289 A C -1.156 176.575 177.584 0.245 0.000 1.040 289 A CA -0.583 51.610 52.037 0.261 0.000 0.697 289 A CB 0.886 20.047 19.000 0.269 0.000 1.265 289 A HN 0.744 nan 8.150 nan 0.000 0.407 290 I N -0.945 119.770 120.570 0.241 0.000 3.264 290 I HA 0.944 5.113 4.170 -0.002 0.000 0.315 290 I C 0.663 176.882 176.117 0.170 0.000 1.154 290 I CA -0.479 60.926 61.300 0.174 0.000 0.962 290 I CB 1.687 39.764 38.000 0.129 0.000 1.265 290 I HN 1.767 nan 8.210 nan 0.000 0.463 291 G N 2.035 110.900 108.800 0.108 0.000 2.598 291 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.269 291 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.269 291 G C 0.038 174.983 174.900 0.075 0.000 1.289 291 G CA 0.753 45.899 45.100 0.076 0.000 0.926 291 G HN 0.884 nan 8.290 nan 0.000 0.567 292 D N -0.152 120.284 120.400 0.059 0.000 2.403 292 D HA -0.040 4.599 4.640 -0.002 0.000 0.227 292 D C 2.267 178.738 176.300 0.284 0.000 0.995 292 D CA 1.648 55.704 54.000 0.094 0.000 0.928 292 D CB -0.534 40.296 40.800 0.050 0.000 0.887 292 D HN 0.887 nan 8.370 nan 0.000 0.529 293 C N -1.463 117.983 119.300 0.244 0.000 2.799 293 C HA 0.744 5.202 4.460 -0.002 0.000 0.267 293 C C 1.069 176.214 174.990 0.258 0.000 1.257 293 C CA -0.338 58.813 59.018 0.221 0.000 1.702 293 C CB -0.711 27.184 27.740 0.258 0.000 1.934 293 C HN 0.118 nan 8.230 nan 0.000 0.594 294 A N 1.151 124.160 122.820 0.315 0.000 2.437 294 A HA 0.788 5.107 4.320 -0.002 0.000 0.292 294 A C 0.247 177.979 177.584 0.246 0.000 1.173 294 A CA 0.422 52.637 52.037 0.297 0.000 0.785 294 A CB 0.490 19.666 19.000 0.294 0.000 1.351 294 A HN 0.648 nan 8.150 nan 0.000 0.431 295 T N -1.421 113.215 114.554 0.136 0.000 2.810 295 T HA 0.717 5.066 4.350 -0.002 0.000 0.277 295 T C 0.009 174.698 174.700 -0.019 0.000 0.973 295 T CA -0.320 61.772 62.100 -0.013 0.000 0.949 295 T CB 0.797 69.505 68.868 -0.267 0.000 1.075 295 T HN 1.024 nan 8.240 nan 0.000 0.537 296 I N -0.722 119.802 120.570 -0.077 0.000 3.004 296 I HA 0.454 4.622 4.170 -0.002 0.000 0.305 296 I C -1.877 174.239 176.117 -0.002 0.000 1.312 296 I CA -1.452 59.838 61.300 -0.016 0.000 0.992 296 I CB 2.243 40.221 38.000 -0.037 0.000 1.282 296 I HN 0.834 nan 8.210 nan 0.000 0.449 297 Y N 4.765 125.038 120.300 -0.045 0.000 2.316 297 Y HA 0.319 4.868 4.550 -0.002 0.000 0.331 297 Y C -0.404 175.484 175.900 -0.020 0.000 1.083 297 Y CA 0.061 58.144 58.100 -0.028 0.000 1.206 297 Y CB 0.712 39.166 38.460 -0.009 0.000 1.195 297 Y HN 0.382 nan 8.280 nan 0.000 0.497 298 D N 5.003 125.030 120.400 -0.622 0.000 2.392 298 D HA 0.122 4.760 4.640 -0.002 0.000 0.228 298 D C 0.001 176.012 176.300 -0.481 0.000 1.074 298 D CA -0.157 53.606 54.000 -0.396 0.000 0.838 298 D CB 0.639 41.275 40.800 -0.274 0.000 1.067 298 D HN 0.681 nan 8.370 nan 0.000 0.511 299 N N 2.418 121.020 118.700 -0.163 0.000 2.512 299 N HA -0.068 4.670 4.740 -0.002 0.000 0.183 299 N C 1.220 176.707 175.510 -0.039 0.000 1.073 299 N CA 0.398 53.444 53.050 -0.008 0.000 0.911 299 N CB 0.355 38.900 38.487 0.097 0.000 0.964 299 N HN 0.497 nan 8.380 nan 0.000 0.447 300 A N 0.486 123.248 122.820 -0.098 0.000 1.903 300 A HA -0.048 4.271 4.320 -0.002 0.000 0.213 300 A C 2.302 179.787 177.584 -0.166 0.000 1.185 300 A CA 1.666 53.624 52.037 -0.132 0.000 0.628 300 A CB -0.665 18.245 19.000 -0.150 0.000 0.830 300 A HN 0.404 nan 8.150 nan 0.000 0.446 301 T N -4.409 110.082 114.554 -0.105 0.000 3.054 301 T HA 0.139 4.488 4.350 -0.002 0.000 0.259 301 T C 0.783 175.546 174.700 0.104 0.000 1.092 301 T CA 0.486 62.624 62.100 0.063 0.000 1.121 301 T CB -0.228 68.670 68.868 0.050 0.000 0.912 301 T HN 0.442 nan 8.240 nan 0.000 0.489 302 R N 1.363 121.813 120.500 -0.084 0.000 3.336 302 R HA -0.103 4.236 4.340 -0.002 0.000 0.260 302 R C -1.299 174.957 176.300 -0.073 0.000 1.032 302 R CA 0.731 56.791 56.100 -0.067 0.000 0.693 302 R CB -1.682 28.717 30.300 0.165 0.000 1.134 302 R HN 0.552 nan 8.270 nan 0.000 0.433 303 D N -1.736 118.462 120.400 -0.336 0.000 2.615 303 D HA 0.216 4.855 4.640 -0.002 0.000 0.267 303 D C -0.306 175.867 176.300 -0.212 0.000 1.236 303 D CA -0.462 53.485 54.000 -0.089 0.000 0.839 303 D CB 1.444 42.268 40.800 0.040 0.000 1.380 303 D HN -0.120 nan 8.370 nan 0.000 0.433 304 T N 1.352 115.933 114.554 0.046 0.000 2.926 304 T HA 0.316 4.664 4.350 -0.002 0.000 0.307 304 T C 0.257 174.872 174.700 -0.142 0.000 1.059 304 T CA 0.247 62.338 62.100 -0.015 0.000 1.122 304 T CB 0.329 69.220 68.868 0.038 0.000 0.972 304 T HN 0.288 nan 8.240 nan 0.000 0.545 305 N N 0.117 118.639 118.700 -0.296 0.000 3.243 305 N HA 0.367 5.106 4.740 -0.002 0.000 0.280 305 N C -2.191 173.166 175.510 -0.254 0.000 1.545 305 N CA -0.766 52.153 53.050 -0.219 0.000 0.854 305 N CB 1.211 39.646 38.487 -0.087 0.000 1.612 305 N HN 0.586 nan 8.380 nan 0.000 0.577 306 Y N 0.945 121.153 120.300 -0.155 0.000 2.322 306 Y HA 0.634 5.183 4.550 -0.002 0.000 0.324 306 Y C -1.281 174.624 175.900 0.009 0.000 1.027 306 Y CA -0.596 57.457 58.100 -0.079 0.000 1.179 306 Y CB 0.575 39.058 38.460 0.039 0.000 1.136 306 Y HN 0.423 nan 8.280 nan 0.000 0.449 307 I N 6.352 126.672 120.570 -0.416 0.000 2.495 307 I HA 0.419 4.588 4.170 -0.002 0.000 0.277 307 I C -0.182 175.691 176.117 -0.407 0.000 1.045 307 I CA -0.909 60.220 61.300 -0.285 0.000 1.135 307 I CB 1.609 39.528 38.000 -0.136 0.000 1.241 307 I HN 0.818 nan 8.210 nan 0.000 0.469 308 A N 8.453 131.010 122.820 -0.439 0.000 2.906 308 A HA 0.606 4.925 4.320 -0.002 0.000 0.289 308 A C -0.304 177.181 177.584 -0.165 0.000 1.675 308 A CA 0.240 52.076 52.037 -0.335 0.000 1.372 308 A CB -0.401 18.475 19.000 -0.206 0.000 1.091 308 A HN 0.682 nan 8.150 nan 0.000 0.579 309 L N 0.752 121.869 121.223 -0.177 0.000 2.388 309 L HA 0.497 4.836 4.340 -0.002 0.000 0.264 309 L C 1.368 178.114 176.870 -0.207 0.000 0.998 309 L CA -0.700 54.039 54.840 -0.168 0.000 0.817 309 L CB 2.058 44.025 42.059 -0.154 0.000 1.338 309 L HN 0.529 nan 8.230 nan 0.000 0.414 310 A N 0.859 123.504 122.820 -0.292 0.000 1.978 310 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 310 A C 2.212 179.604 177.584 -0.320 0.000 1.170 310 A CA 2.050 53.793 52.037 -0.490 0.000 0.636 310 A CB -0.553 17.922 19.000 -0.875 0.000 0.810 310 A HN 0.883 nan 8.150 nan 0.000 0.448 311 S N 0.797 116.364 115.700 -0.221 0.000 2.368 311 S HA -0.193 4.276 4.470 -0.002 0.000 0.225 311 S C 1.652 176.191 174.600 -0.102 0.000 1.030 311 S CA 1.402 59.517 58.200 -0.142 0.000 0.999 311 S CB -0.626 62.508 63.200 -0.110 0.000 0.844 311 S HN 0.591 nan 8.310 nan 0.000 0.459 312 N N 2.488 121.125 118.700 -0.105 0.000 2.270 312 N HA 0.183 4.922 4.740 -0.002 0.000 0.181 312 N C 1.934 177.412 175.510 -0.054 0.000 1.016 312 N CA 1.220 54.226 53.050 -0.074 0.000 0.870 312 N CB -0.862 37.569 38.487 -0.093 0.000 0.979 312 N HN 0.602 nan 8.380 nan 0.000 0.431 313 A N 0.849 123.626 122.820 -0.071 0.000 1.877 313 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 313 A C 2.482 180.072 177.584 0.009 0.000 1.186 313 A CA 1.272 53.298 52.037 -0.018 0.000 0.620 313 A CB -0.808 18.184 19.000 -0.014 0.000 0.822 313 A HN 0.081 nan 8.150 nan 0.000 0.443 314 V N 0.003 119.905 119.914 -0.019 0.000 2.295 314 V HA -0.281 3.838 4.120 -0.002 0.000 0.246 314 V C 2.687 178.787 176.094 0.009 0.000 1.049 314 V CA 2.377 64.674 62.300 -0.004 0.000 1.024 314 V CB -0.794 31.006 31.823 -0.037 0.000 0.648 314 V HN 0.534 nan 8.190 nan 0.000 0.447 315 R N 0.252 120.753 120.500 0.002 0.000 2.090 315 R HA -0.114 4.224 4.340 -0.002 0.000 0.228 315 R C 2.450 178.767 176.300 0.028 0.000 1.110 315 R CA 1.822 57.934 56.100 0.020 0.000 0.973 315 R CB -0.734 29.573 30.300 0.010 0.000 0.869 315 R HN 0.750 nan 8.270 nan 0.000 0.440 316 T N -2.109 112.459 114.554 0.024 0.000 2.867 316 T HA -0.046 4.303 4.350 -0.002 0.000 0.268 316 T C 2.104 176.830 174.700 0.043 0.000 1.057 316 T CA 1.124 63.247 62.100 0.038 0.000 1.136 316 T CB -0.440 68.456 68.868 0.047 0.000 0.874 316 T HN 0.321 nan 8.240 nan 0.000 0.466 317 G N 1.522 110.347 108.800 0.041 0.000 2.422 317 G HA2 -0.027 3.932 3.960 -0.002 0.000 0.218 317 G HA3 -0.027 3.932 3.960 -0.002 0.000 0.218 317 G C 1.529 176.438 174.900 0.015 0.000 1.146 317 G CA 0.673 45.793 45.100 0.033 0.000 0.769 317 G HN 0.566 nan 8.290 nan 0.000 0.547 318 I N 0.362 120.955 120.570 0.039 0.000 2.252 318 I HA -0.139 4.030 4.170 -0.002 0.000 0.245 318 I C 2.745 178.922 176.117 0.101 0.000 1.102 318 I CA 0.442 61.787 61.300 0.075 0.000 1.385 318 I CB -0.251 37.835 38.000 0.142 0.000 1.064 318 I HN 0.021 nan 8.210 nan 0.000 0.414 319 V N 1.163 121.111 119.914 0.057 0.000 2.295 319 V HA -0.289 3.829 4.120 -0.002 0.000 0.246 319 V C 2.748 178.840 176.094 -0.004 0.000 1.049 319 V CA 2.059 64.374 62.300 0.025 0.000 1.024 319 V CB -1.034 30.791 31.823 0.003 0.000 0.648 319 V HN 0.490 nan 8.190 nan 0.000 0.447 320 A N -0.066 122.731 122.820 -0.037 0.000 1.933 320 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 320 A C 2.438 179.833 177.584 -0.315 0.000 1.175 320 A CA 2.055 53.985 52.037 -0.178 0.000 0.628 320 A CB -0.792 18.149 19.000 -0.098 0.000 0.814 320 A HN 0.573 nan 8.150 nan 0.000 0.444 321 A N -0.635 122.069 122.820 -0.193 0.000 1.873 321 A HA -0.253 4.066 4.320 -0.002 0.000 0.218 321 A C 2.103 179.527 177.584 -0.267 0.000 1.193 321 A CA 1.783 53.681 52.037 -0.231 0.000 0.629 321 A CB -1.067 17.807 19.000 -0.211 0.000 0.826 321 A HN 0.670 nan 8.150 nan 0.000 0.447 322 H N -0.030 119.003 119.070 -0.062 0.000 2.321 322 H HA -0.089 4.466 4.556 -0.002 0.000 0.300 322 H C 2.070 177.290 175.328 -0.180 0.000 1.087 322 H CA 1.613 57.633 56.048 -0.047 0.000 1.319 322 H CB -0.351 29.430 29.762 0.032 0.000 1.379 322 H HN 0.505 nan 8.280 nan 0.000 0.501 323 N N 0.813 119.476 118.700 -0.061 0.000 2.120 323 N HA -0.106 4.633 4.740 -0.002 0.000 0.188 323 N C 2.040 177.438 175.510 -0.186 0.000 1.024 323 N CA 1.112 54.117 53.050 -0.073 0.000 0.852 323 N CB -0.209 38.306 38.487 0.046 0.000 1.003 323 N HN 0.284 nan 8.380 nan 0.000 0.424 324 A N 0.249 122.762 122.820 -0.512 0.000 2.067 324 A HA -0.073 4.246 4.320 -0.002 0.000 0.219 324 A C 2.175 179.614 177.584 -0.241 0.000 1.158 324 A CA 0.735 52.504 52.037 -0.446 0.000 0.661 324 A CB -0.408 18.222 19.000 -0.617 0.000 0.801 324 A HN 0.419 nan 8.150 nan 0.000 0.452 325 C N -1.163 117.933 119.300 -0.339 0.000 2.673 325 C HA 0.485 4.943 4.460 -0.002 0.000 0.274 325 C C 1.901 176.644 174.990 -0.412 0.000 1.276 325 C CA 0.207 58.939 59.018 -0.476 0.000 1.701 325 C CB -1.075 26.064 27.740 -1.001 0.000 1.836 325 C HN 1.005 nan 8.230 nan 0.000 0.596 326 G N 0.593 109.270 108.800 -0.204 0.000 2.176 326 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.232 326 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.232 326 G C 0.079 174.952 174.900 -0.046 0.000 0.986 326 G CA 0.316 45.364 45.100 -0.086 0.000 0.643 326 G HN 0.445 nan 8.290 nan 0.000 0.522 327 T N 1.200 115.723 114.554 -0.052 0.000 2.743 327 T HA 0.463 4.812 4.350 -0.002 0.000 0.292 327 T C -0.328 174.395 174.700 0.039 0.000 0.972 327 T CA -0.042 62.090 62.100 0.053 0.000 0.967 327 T CB 1.589 70.577 68.868 0.200 0.000 0.926 327 T HN 0.318 nan 8.240 nan 0.000 0.459 328 D N 3.259 123.676 120.400 0.028 0.000 2.363 328 D HA 0.237 4.876 4.640 -0.002 0.000 0.263 328 D C -0.746 175.538 176.300 -0.027 0.000 1.258 328 D CA -0.216 53.792 54.000 0.013 0.000 0.907 328 D CB 0.229 41.038 40.800 0.014 0.000 1.107 328 D HN 0.176 nan 8.370 nan 0.000 0.495 329 L N 3.758 124.952 121.223 -0.049 0.000 2.406 329 L HA 0.391 4.730 4.340 -0.002 0.000 0.270 329 L C -1.070 175.736 176.870 -0.108 0.000 0.982 329 L CA -0.507 54.245 54.840 -0.147 0.000 0.843 329 L CB 1.724 43.626 42.059 -0.262 0.000 1.225 329 L HN 0.365 nan 8.230 nan 0.000 0.412 330 E N 3.517 123.656 120.200 -0.102 0.000 2.167 330 E HA 0.514 4.863 4.350 -0.002 0.000 0.284 330 E C 0.307 176.858 176.600 -0.083 0.000 1.016 330 E CA -0.426 55.933 56.400 -0.069 0.000 0.817 330 E CB 1.124 30.792 29.700 -0.054 0.000 1.080 330 E HN 0.824 nan 8.360 nan 0.000 0.397 331 G N 1.920 110.687 108.800 -0.056 0.000 2.684 331 G HA2 0.246 4.205 3.960 -0.002 0.000 0.255 331 G HA3 0.246 4.205 3.960 -0.002 0.000 0.255 331 G C 0.641 175.524 174.900 -0.027 0.000 1.219 331 G CA -0.364 44.713 45.100 -0.040 0.000 0.901 331 G HN 0.700 nan 8.290 nan 0.000 0.548 332 I N -2.797 117.774 120.570 0.002 0.000 4.102 332 I HA 0.542 4.710 4.170 -0.002 0.000 0.325 332 I C 0.746 176.912 176.117 0.081 0.000 1.471 332 I CA 0.041 61.352 61.300 0.018 0.000 1.133 332 I CB -0.073 37.939 38.000 0.020 0.000 1.184 332 I HN 1.054 nan 8.210 nan 0.000 0.451 333 G N 1.920 110.790 108.800 0.116 0.000 2.814 333 G HA2 0.011 3.970 3.960 -0.002 0.000 0.677 333 G HA3 0.011 3.970 3.960 -0.002 0.000 0.677 333 G C -0.585 174.377 174.900 0.102 0.000 1.429 333 G CA -0.279 44.943 45.100 0.203 0.000 0.868 333 G HN 1.071 nan 8.290 nan 0.000 0.553 334 V N -3.456 116.493 119.914 0.059 0.000 3.156 334 V HA 0.926 5.044 4.120 -0.002 0.000 0.311 334 V C 0.460 176.547 176.094 -0.012 0.000 1.208 334 V CA -0.326 61.983 62.300 0.015 0.000 1.063 334 V CB 1.895 33.711 31.823 -0.011 0.000 1.098 334 V HN 0.876 nan 8.190 nan 0.000 0.452 335 Q N 0.612 120.403 119.800 -0.015 0.000 2.171 335 Q HA 0.472 4.811 4.340 -0.002 0.000 0.218 335 Q C 1.199 177.171 176.000 -0.046 0.000 0.822 335 Q CA 0.693 56.477 55.803 -0.031 0.000 0.987 335 Q CB 0.968 29.704 28.738 -0.003 0.000 1.144 335 Q HN 1.800 nan 8.270 nan 0.000 0.494 336 G N 0.726 109.502 108.800 -0.041 0.000 2.221 336 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.265 336 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.265 336 G C -0.110 174.781 174.900 -0.015 0.000 1.041 336 G CA 0.380 45.461 45.100 -0.032 0.000 0.807 336 G HN 0.245 nan 8.290 nan 0.000 0.502 337 S N 0.022 115.716 115.700 -0.010 0.000 2.549 337 S HA 0.443 4.911 4.470 -0.002 0.000 0.286 337 S C 0.525 175.119 174.600 -0.010 0.000 1.314 337 S CA 0.612 58.816 58.200 0.007 0.000 1.062 337 S CB 0.826 64.056 63.200 0.050 0.000 0.865 337 S HN 1.250 nan 8.310 nan 0.000 0.498 338 N N 0.075 118.770 118.700 -0.010 0.000 2.825 338 N HA 0.760 5.499 4.740 -0.002 0.000 0.253 338 N C -0.771 174.743 175.510 0.007 0.000 1.426 338 N CA -1.045 51.978 53.050 -0.046 0.000 0.851 338 N CB 1.125 39.557 38.487 -0.091 0.000 1.470 338 N HN 0.639 nan 8.380 nan 0.000 0.517 339 G N -0.698 108.090 108.800 -0.020 0.000 2.672 339 G HA2 0.753 4.712 3.960 -0.002 0.000 0.292 339 G HA3 0.753 4.712 3.960 -0.002 0.000 0.292 339 G C -1.735 173.171 174.900 0.011 0.000 1.375 339 G CA -0.816 44.306 45.100 0.036 0.000 0.890 339 G HN 0.772 nan 8.290 nan 0.000 0.476 340 I N -0.217 120.374 120.570 0.035 0.000 2.743 340 I HA 0.638 4.807 4.170 -0.002 0.000 0.292 340 I C -1.315 174.807 176.117 0.009 0.000 1.343 340 I CA -0.628 60.676 61.300 0.007 0.000 1.038 340 I CB 2.293 40.294 38.000 0.000 0.000 1.311 340 I HN 0.551 nan 8.210 nan 0.000 0.426 341 S N 8.004 123.709 115.700 0.008 0.000 2.779 341 S HA 0.674 5.142 4.470 -0.002 0.000 0.293 341 S C -1.275 173.282 174.600 -0.072 0.000 1.150 341 S CA -0.577 57.647 58.200 0.040 0.000 1.057 341 S CB 0.648 63.943 63.200 0.158 0.000 1.021 341 S HN 0.380 nan 8.310 nan 0.000 0.485 342 I N 5.138 125.622 120.570 -0.143 0.000 2.447 342 I HA 0.330 4.499 4.170 -0.002 0.000 0.287 342 I C -0.454 175.525 176.117 -0.229 0.000 1.023 342 I CA -0.555 60.582 61.300 -0.271 0.000 1.083 342 I CB 0.510 38.370 38.000 -0.233 0.000 1.245 342 I HN 0.887 nan 8.210 nan 0.000 0.434 343 Y N 4.930 125.096 120.300 -0.224 0.000 3.225 343 Y HA -0.241 4.308 4.550 -0.002 0.000 0.211 343 Y C 1.600 177.373 175.900 -0.212 0.000 1.223 343 Y CA 0.757 58.677 58.100 -0.301 0.000 1.284 343 Y CB -1.548 36.492 38.460 -0.700 0.000 1.367 343 Y HN 0.992 nan 8.280 nan 0.000 0.566 344 G N -0.257 108.475 108.800 -0.112 0.000 2.184 344 G HA2 -0.341 3.617 3.960 -0.002 0.000 0.264 344 G HA3 -0.341 3.617 3.960 -0.002 0.000 0.264 344 G C -0.033 174.501 174.900 -0.610 0.000 0.975 344 G CA 0.088 45.018 45.100 -0.283 0.000 0.642 344 G HN 0.563 nan 8.290 nan 0.000 0.536 345 L N 2.300 123.254 121.223 -0.449 0.000 2.265 345 L HA 0.535 4.874 4.340 -0.002 0.000 0.289 345 L C -0.270 176.348 176.870 -0.419 0.000 1.033 345 L CA -0.971 53.648 54.840 -0.370 0.000 0.814 345 L CB 0.466 42.433 42.059 -0.153 0.000 1.203 345 L HN 0.172 nan 8.230 nan 0.000 0.423 346 H N 6.688 125.716 119.070 -0.069 0.000 2.476 346 H HA 0.542 5.097 4.556 -0.002 0.000 0.328 346 H C -0.506 174.779 175.328 -0.072 0.000 1.073 346 H CA -0.475 55.529 56.048 -0.073 0.000 1.229 346 H CB 1.716 31.434 29.762 -0.074 0.000 1.432 346 H HN 0.574 nan 8.280 nan 0.000 0.477 347 M N 2.306 121.924 119.600 0.031 0.000 2.593 347 M HA 0.556 5.035 4.480 -0.002 0.000 0.290 347 M C -0.643 175.732 176.300 0.125 0.000 1.244 347 M CA -1.287 54.011 55.300 -0.002 0.000 0.857 347 M CB 3.232 35.653 32.600 -0.299 0.000 1.738 347 M HN 0.363 nan 8.290 nan 0.000 0.461 348 V N -0.976 119.085 119.914 0.246 0.000 3.048 348 V HA 0.967 5.086 4.120 -0.002 0.000 0.303 348 V C -0.883 175.335 176.094 0.206 0.000 1.214 348 V CA -0.663 61.769 62.300 0.221 0.000 0.984 348 V CB 1.578 33.448 31.823 0.078 0.000 1.054 348 V HN 1.068 nan 8.190 nan 0.000 0.430 349 S N 0.705 116.427 115.700 0.037 0.000 2.570 349 S HA 0.907 5.375 4.470 -0.002 0.000 0.270 349 S C -0.753 173.784 174.600 -0.105 0.000 1.149 349 S CA -0.156 57.958 58.200 -0.143 0.000 0.837 349 S CB 2.039 64.920 63.200 -0.533 0.000 1.124 349 S HN 1.968 nan 8.310 nan 0.000 0.465 350 T N -0.071 114.417 114.554 -0.110 0.000 2.894 350 T HA 0.704 5.053 4.350 -0.002 0.000 0.309 350 T C 0.516 175.160 174.700 -0.094 0.000 1.208 350 T CA 1.071 63.135 62.100 -0.061 0.000 1.016 350 T CB 0.654 69.535 68.868 0.023 0.000 1.192 350 T HN 2.567 nan 8.240 nan 0.000 0.491 351 G N 2.214 110.957 108.800 -0.095 0.000 2.562 351 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.250 351 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.250 351 G C -0.829 173.962 174.900 -0.182 0.000 1.269 351 G CA -0.036 44.989 45.100 -0.124 0.000 0.919 351 G HN 0.967 nan 8.290 nan 0.000 0.574 352 L N 1.613 122.719 121.223 -0.196 0.000 2.312 352 L HA 0.551 4.890 4.340 -0.002 0.000 0.281 352 L C 1.479 178.237 176.870 -0.186 0.000 1.070 352 L CA -0.231 54.482 54.840 -0.213 0.000 0.805 352 L CB 1.548 43.452 42.059 -0.258 0.000 1.174 352 L HN 0.982 nan 8.230 nan 0.000 0.434 353 T N -0.872 113.575 114.554 -0.179 0.000 2.849 353 T HA 0.169 4.518 4.350 -0.002 0.000 0.284 353 T C 0.917 175.556 174.700 -0.102 0.000 1.004 353 T CA -0.751 61.268 62.100 -0.136 0.000 1.021 353 T CB 1.260 70.056 68.868 -0.120 0.000 1.013 353 T HN 0.447 nan 8.240 nan 0.000 0.527 354 L N 0.912 122.091 121.223 -0.073 0.000 2.046 354 L HA -0.053 4.285 4.340 -0.002 0.000 0.208 354 L C 2.579 179.425 176.870 -0.040 0.000 1.077 354 L CA 1.750 56.553 54.840 -0.062 0.000 0.747 354 L CB -1.031 40.999 42.059 -0.048 0.000 0.896 354 L HN 0.753 nan 8.230 nan 0.000 0.432 355 E N -0.052 120.130 120.200 -0.031 0.000 2.031 355 E HA -0.303 4.046 4.350 -0.002 0.000 0.193 355 E C 2.153 178.744 176.600 -0.015 0.000 0.994 355 E CA 1.530 57.920 56.400 -0.016 0.000 0.800 355 E CB -0.497 29.198 29.700 -0.010 0.000 0.752 355 E HN 0.409 nan 8.360 nan 0.000 0.447 356 K N 1.511 121.889 120.400 -0.037 0.000 2.032 356 K HA -0.097 4.222 4.320 -0.002 0.000 0.209 356 K C 2.118 178.726 176.600 0.013 0.000 1.048 356 K CA 1.676 57.942 56.287 -0.035 0.000 0.927 356 K CB -0.553 31.889 32.500 -0.095 0.000 0.712 356 K HN 0.111 nan 8.250 nan 0.000 0.441 357 A N 0.962 123.777 122.820 -0.009 0.000 1.883 357 A HA -0.226 4.092 4.320 -0.002 0.000 0.217 357 A C 2.020 179.713 177.584 0.182 0.000 1.186 357 A CA 2.113 54.187 52.037 0.062 0.000 0.624 357 A CB -0.550 18.401 19.000 -0.082 0.000 0.822 357 A HN 0.398 nan 8.150 nan 0.000 0.444 358 K N -1.004 119.442 120.400 0.077 0.000 2.026 358 K HA -0.158 4.161 4.320 -0.002 0.000 0.208 358 K C 2.330 178.961 176.600 0.052 0.000 1.048 358 K CA 1.525 57.848 56.287 0.061 0.000 0.929 358 K CB -0.204 32.309 32.500 0.020 0.000 0.713 358 K HN 0.464 nan 8.250 nan 0.000 0.439 359 R N 1.237 121.761 120.500 0.040 0.000 2.200 359 R HA -0.092 4.247 4.340 -0.002 0.000 0.234 359 R C 1.202 177.521 176.300 0.032 0.000 1.127 359 R CA 1.012 57.128 56.100 0.026 0.000 0.989 359 R CB -0.025 30.285 30.300 0.017 0.000 0.869 359 R HN 0.150 nan 8.270 nan 0.000 0.459 360 L N -0.455 120.812 121.223 0.074 0.000 2.818 360 L HA 0.333 4.672 4.340 -0.002 0.000 0.243 360 L C 0.837 177.671 176.870 -0.061 0.000 1.185 360 L CA 0.238 55.112 54.840 0.056 0.000 0.988 360 L CB 0.758 42.920 42.059 0.171 0.000 1.292 360 L HN 0.498 nan 8.230 nan 0.000 0.519 361 G N -0.023 108.749 108.800 -0.046 0.000 2.148 361 G HA2 -0.315 3.644 3.960 -0.002 0.000 0.254 361 G HA3 -0.315 3.644 3.960 -0.002 0.000 0.254 361 G C 0.066 174.854 174.900 -0.187 0.000 0.981 361 G CA -0.235 44.790 45.100 -0.126 0.000 0.670 361 G HN 0.233 nan 8.290 nan 0.000 0.528 362 F N 0.612 120.547 119.950 -0.025 0.000 2.412 362 F HA 0.437 4.963 4.527 -0.002 0.000 0.348 362 F C 0.947 176.725 175.800 -0.037 0.000 1.102 362 F CA -0.358 57.626 58.000 -0.027 0.000 1.196 362 F CB 1.120 40.100 39.000 -0.033 0.000 1.144 362 F HN -0.006 nan 8.300 nan 0.000 0.541 363 D N 3.124 123.614 120.400 0.149 0.000 2.801 363 D HA 0.276 4.915 4.640 -0.002 0.000 0.232 363 D C -0.223 176.095 176.300 0.030 0.000 1.128 363 D CA -0.010 54.027 54.000 0.063 0.000 1.003 363 D CB -0.309 40.517 40.800 0.043 0.000 1.110 363 D HN 0.502 nan 8.370 nan 0.000 0.477 364 A N 1.039 123.869 122.820 0.016 0.000 2.302 364 A HA 0.786 5.105 4.320 -0.002 0.000 0.285 364 A C -0.058 177.403 177.584 -0.206 0.000 1.105 364 A CA -0.237 51.736 52.037 -0.107 0.000 0.816 364 A CB 1.038 19.988 19.000 -0.083 0.000 1.067 364 A HN 0.489 nan 8.150 nan 0.000 0.489 365 A N 0.140 122.699 122.820 -0.435 0.000 2.566 365 A HA 0.743 5.062 4.320 -0.002 0.000 0.292 365 A C -1.063 176.213 177.584 -0.513 0.000 1.112 365 A CA -0.401 51.355 52.037 -0.467 0.000 0.707 365 A CB 1.374 20.033 19.000 -0.569 0.000 1.302 365 A HN 2.003 nan 8.150 nan 0.000 0.409 366 V N 0.022 119.819 119.914 -0.195 0.000 2.735 366 V HA 0.832 4.951 4.120 -0.002 0.000 0.310 366 V C -0.506 175.700 176.094 0.187 0.000 1.061 366 V CA 0.147 62.450 62.300 0.005 0.000 0.913 366 V CB 2.150 33.976 31.823 0.004 0.000 1.005 366 V HN 1.258 nan 8.190 nan 0.000 0.428 367 T N 5.354 120.086 114.554 0.296 0.000 2.812 367 T HA 0.669 5.018 4.350 -0.002 0.000 0.282 367 T C -0.787 174.018 174.700 0.176 0.000 0.990 367 T CA -0.323 61.927 62.100 0.249 0.000 0.960 367 T CB 0.967 69.980 68.868 0.242 0.000 0.948 367 T HN 0.991 nan 8.240 nan 0.000 0.438 368 E N 3.603 123.900 120.200 0.162 0.000 2.410 368 E HA 0.682 5.031 4.350 -0.002 0.000 0.269 368 E C -1.827 174.919 176.600 0.245 0.000 0.937 368 E CA -1.081 55.414 56.400 0.158 0.000 0.793 368 E CB 2.071 31.826 29.700 0.091 0.000 1.314 368 E HN 0.537 nan 8.360 nan 0.000 0.447 369 Y N -0.274 120.053 120.300 0.044 0.000 2.521 369 Y HA 0.351 4.900 4.550 -0.002 0.000 0.332 369 Y C -1.592 174.316 175.900 0.013 0.000 1.121 369 Y CA -0.328 57.800 58.100 0.047 0.000 1.037 369 Y CB 2.791 41.305 38.460 0.090 0.000 1.330 369 Y HN 0.661 nan 8.280 nan 0.000 0.452 370 T N 4.907 119.294 114.554 -0.279 0.000 2.841 370 T HA 0.489 4.838 4.350 -0.002 0.000 0.285 370 T C -1.784 172.798 174.700 -0.196 0.000 0.991 370 T CA -0.496 61.502 62.100 -0.169 0.000 0.966 370 T CB 1.191 69.968 68.868 -0.152 0.000 0.962 370 T HN 0.567 nan 8.240 nan 0.000 0.438 371 D N 1.409 121.798 120.400 -0.018 0.000 2.639 371 D HA 0.254 4.893 4.640 -0.002 0.000 0.271 371 D C -0.956 175.366 176.300 0.037 0.000 1.254 371 D CA -0.617 53.421 54.000 0.063 0.000 0.810 371 D CB 1.441 42.436 40.800 0.326 0.000 1.351 371 D HN 0.224 nan 8.370 nan 0.000 0.427 372 N N 1.170 119.880 118.700 0.017 0.000 2.518 372 N HA 0.016 4.754 4.740 -0.002 0.000 0.266 372 N C 0.742 176.216 175.510 -0.059 0.000 1.196 372 N CA 0.040 53.050 53.050 -0.067 0.000 0.947 372 N CB 1.412 39.853 38.487 -0.077 0.000 1.098 372 N HN 0.439 nan 8.380 nan 0.000 0.450 373 Q N 2.337 121.968 119.800 -0.283 0.000 2.096 373 Q HA -0.088 4.251 4.340 -0.002 0.000 0.204 373 Q C -0.363 175.567 176.000 -0.116 0.000 0.982 373 Q CA 1.812 57.483 55.803 -0.221 0.000 0.850 373 Q CB 0.281 28.507 28.738 -0.853 0.000 0.901 373 Q HN 0.503 nan 8.270 nan 0.000 0.422 374 K N -0.275 120.027 120.400 -0.164 0.000 2.306 374 K HA 0.505 4.824 4.320 -0.002 0.000 0.236 374 K C -2.631 173.858 176.600 -0.184 0.000 1.013 374 K CA -2.497 53.725 56.287 -0.110 0.000 0.857 374 K CB 1.258 33.711 32.500 -0.077 0.000 1.214 374 K HN -0.165 nan 8.250 nan 0.000 0.449 375 P HA -0.044 nan 4.420 nan 0.000 0.266 375 P C 0.058 177.026 177.300 -0.552 0.000 1.195 375 P CA 0.174 62.942 63.100 -0.554 0.000 0.768 375 P CB 0.460 31.441 31.700 -1.199 0.000 0.838 376 E N 2.401 122.410 120.200 -0.318 0.000 2.273 376 E HA -0.195 4.154 4.350 -0.002 0.000 0.198 376 E C 1.385 177.924 176.600 -0.102 0.000 1.002 376 E CA 1.439 57.748 56.400 -0.152 0.000 0.828 376 E CB -0.651 29.022 29.700 -0.044 0.000 0.747 376 E HN 0.636 nan 8.360 nan 0.000 0.491 377 F N 0.280 120.231 119.950 0.002 0.000 2.748 377 F HA 0.145 4.671 4.527 -0.002 0.000 0.299 377 F C 0.893 176.674 175.800 -0.032 0.000 1.154 377 F CA -0.494 57.497 58.000 -0.014 0.000 1.446 377 F CB -0.230 38.766 39.000 -0.007 0.000 1.112 377 F HN -0.244 nan 8.300 nan 0.000 0.584 378 I N 2.799 123.311 120.570 -0.097 0.000 2.436 378 I HA 0.018 4.187 4.170 -0.002 0.000 0.289 378 I C 1.228 177.324 176.117 -0.035 0.000 1.083 378 I CA -0.011 61.276 61.300 -0.022 0.000 1.372 378 I CB 0.493 38.434 38.000 -0.097 0.000 1.408 378 I HN 0.257 nan 8.210 nan 0.000 0.516 379 E N 5.206 125.366 120.200 -0.067 0.000 2.204 379 E HA -0.089 4.260 4.350 -0.002 0.000 0.194 379 E C 0.164 176.467 176.600 -0.495 0.000 0.989 379 E CA 1.237 57.468 56.400 -0.281 0.000 0.824 379 E CB 0.188 29.674 29.700 -0.356 0.000 0.756 379 E HN 0.538 nan 8.360 nan 0.000 0.477 380 H N -2.118 116.991 119.070 0.066 0.000 2.980 380 H HA 0.335 4.890 4.556 -0.002 0.000 0.367 380 H C 0.793 176.184 175.328 0.104 0.000 1.206 380 H CA -0.023 56.072 56.048 0.078 0.000 1.126 380 H CB 1.873 31.678 29.762 0.073 0.000 1.838 380 H HN 0.117 nan 8.280 nan 0.000 0.552 381 G N 1.601 110.568 108.800 0.278 0.000 2.155 381 G HA2 -0.293 3.665 3.960 -0.002 0.000 0.257 381 G HA3 -0.293 3.665 3.960 -0.002 0.000 0.257 381 G C 0.405 175.504 174.900 0.333 0.000 0.983 381 G CA 0.458 45.720 45.100 0.269 0.000 0.676 381 G HN 0.581 nan 8.290 nan 0.000 0.528 382 N N 0.319 119.163 118.700 0.239 0.000 2.434 382 N HA 0.794 5.532 4.740 -0.002 0.000 0.266 382 N C -0.096 175.588 175.510 0.291 0.000 1.223 382 N CA 0.220 53.353 53.050 0.139 0.000 0.972 382 N CB 0.600 39.093 38.487 0.011 0.000 1.207 382 N HN 0.813 nan 8.380 nan 0.000 0.525 383 F N -2.214 117.774 119.950 0.063 0.000 2.765 383 F HA 0.493 5.019 4.527 -0.002 0.000 0.313 383 F C -3.135 172.688 175.800 0.039 0.000 1.136 383 F CA -1.599 56.431 58.000 0.050 0.000 0.952 383 F CB 0.880 39.915 39.000 0.060 0.000 1.268 383 F HN 0.233 nan 8.300 nan 0.000 0.441 384 P HA 0.507 nan 4.420 nan 0.000 0.284 384 P C -1.324 176.020 177.300 0.073 0.000 1.258 384 P CA -0.445 62.672 63.100 0.028 0.000 0.824 384 P CB 2.546 34.261 31.700 0.025 0.000 1.038 385 V N 2.032 121.883 119.914 -0.105 0.000 2.709 385 V HA 0.375 4.493 4.120 -0.002 0.000 0.308 385 V C 0.114 176.044 176.094 -0.274 0.000 1.062 385 V CA -0.350 61.818 62.300 -0.219 0.000 0.901 385 V CB 2.218 33.670 31.823 -0.618 0.000 1.003 385 V HN 0.521 nan 8.190 nan 0.000 0.425 386 T N 5.821 120.273 114.554 -0.170 0.000 2.771 386 T HA 0.672 5.020 4.350 -0.002 0.000 0.281 386 T C -0.547 174.091 174.700 -0.103 0.000 0.982 386 T CA -0.100 61.934 62.100 -0.110 0.000 0.978 386 T CB 1.126 69.964 68.868 -0.051 0.000 0.930 386 T HN 0.579 nan 8.240 nan 0.000 0.447 387 I N 2.787 123.328 120.570 -0.050 0.000 2.545 387 I HA 0.563 4.732 4.170 -0.002 0.000 0.292 387 I C -1.228 174.901 176.117 0.021 0.000 1.040 387 I CA -0.885 60.407 61.300 -0.015 0.000 1.068 387 I CB 1.516 39.562 38.000 0.077 0.000 1.251 387 I HN 0.439 nan 8.210 nan 0.000 0.424 388 K N 7.939 128.319 120.400 -0.033 0.000 2.345 388 K HA 0.628 4.946 4.320 -0.002 0.000 0.255 388 K C -1.298 175.258 176.600 -0.073 0.000 0.934 388 K CA -0.545 55.735 56.287 -0.011 0.000 0.801 388 K CB 2.482 34.977 32.500 -0.007 0.000 1.137 388 K HN 0.500 nan 8.250 nan 0.000 0.424 389 I N 3.239 123.822 120.570 0.022 0.000 2.439 389 I HA 0.215 4.384 4.170 -0.002 0.000 0.283 389 I C -0.696 175.526 176.117 0.175 0.000 1.023 389 I CA -1.114 60.218 61.300 0.055 0.000 1.100 389 I CB 1.791 39.888 38.000 0.160 0.000 1.238 389 I HN 0.209 nan 8.210 nan 0.000 0.445 390 V N 7.454 127.422 119.914 0.090 0.000 2.432 390 V HA 0.359 4.478 4.120 -0.002 0.000 0.275 390 V C -0.556 175.612 176.094 0.123 0.000 1.043 390 V CA -0.347 61.982 62.300 0.047 0.000 0.925 390 V CB 0.799 32.583 31.823 -0.065 0.000 0.985 390 V HN 0.602 nan 8.190 nan 0.000 0.466 391 Y N 1.139 121.431 120.300 -0.014 0.000 2.609 391 Y HA 0.631 5.180 4.550 -0.002 0.000 0.342 391 Y C -0.510 175.389 175.900 -0.001 0.000 1.058 391 Y CA -1.947 56.148 58.100 -0.007 0.000 1.055 391 Y CB 1.145 39.619 38.460 0.023 0.000 1.292 391 Y HN 0.509 nan 8.280 nan 0.000 0.476 392 D N 1.800 122.263 120.400 0.105 0.000 2.316 392 D HA 0.144 4.783 4.640 -0.002 0.000 0.245 392 D C 0.251 176.629 176.300 0.129 0.000 1.171 392 D CA -0.033 54.008 54.000 0.068 0.000 0.856 392 D CB 1.197 42.072 40.800 0.125 0.000 1.090 392 D HN 0.781 nan 8.370 nan 0.000 0.476 393 K N 2.621 123.033 120.400 0.021 0.000 2.103 393 K HA -0.203 4.116 4.320 -0.002 0.000 0.207 393 K C 1.147 177.818 176.600 0.119 0.000 1.048 393 K CA 1.337 57.677 56.287 0.088 0.000 0.930 393 K CB 0.194 32.702 32.500 0.014 0.000 0.716 393 K HN 0.403 nan 8.250 nan 0.000 0.444 394 D N 0.123 120.580 120.400 0.095 0.000 2.154 394 D HA -0.094 4.545 4.640 -0.002 0.000 0.211 394 D C 1.919 178.274 176.300 0.093 0.000 0.977 394 D CA 1.619 55.670 54.000 0.085 0.000 0.869 394 D CB 0.004 40.846 40.800 0.072 0.000 1.022 394 D HN 0.092 nan 8.370 nan 0.000 0.461 395 S N -1.019 114.745 115.700 0.106 0.000 2.489 395 S HA 0.011 4.479 4.470 -0.002 0.000 0.228 395 S C 0.929 175.590 174.600 0.102 0.000 0.995 395 S CA 0.266 58.525 58.200 0.098 0.000 0.934 395 S CB -0.024 63.239 63.200 0.107 0.000 0.771 395 S HN 0.251 nan 8.310 nan 0.000 0.522 396 R N 0.169 120.753 120.500 0.139 0.000 3.922 396 R HA -0.163 4.175 4.340 -0.002 0.000 0.447 396 R C 0.163 176.546 176.300 0.138 0.000 1.035 396 R CA 1.603 57.797 56.100 0.157 0.000 1.289 396 R CB -2.559 27.794 30.300 0.088 0.000 1.906 396 R HN 0.901 nan 8.270 nan 0.000 0.540 397 R N 1.209 121.782 120.500 0.121 0.000 2.582 397 R HA 0.483 4.821 4.340 -0.002 0.000 0.271 397 R C 0.377 176.748 176.300 0.117 0.000 1.078 397 R CA -0.512 55.645 56.100 0.095 0.000 1.127 397 R CB 0.566 30.909 30.300 0.072 0.000 1.038 397 R HN 0.073 nan 8.270 nan 0.000 0.500 398 I N 3.560 124.191 120.570 0.102 0.000 2.556 398 I HA -0.068 4.101 4.170 -0.002 0.000 0.284 398 I C 1.031 177.176 176.117 0.047 0.000 1.114 398 I CA 0.029 61.404 61.300 0.125 0.000 1.418 398 I CB 0.843 38.934 38.000 0.151 0.000 1.394 398 I HN 0.671 nan 8.210 nan 0.000 0.552 399 L N 5.681 126.902 121.223 -0.002 0.000 2.470 399 L HA 0.403 4.742 4.340 -0.002 0.000 0.219 399 L C 0.914 177.715 176.870 -0.114 0.000 1.071 399 L CA 0.051 54.810 54.840 -0.135 0.000 0.850 399 L CB 0.152 42.044 42.059 -0.280 0.000 1.040 399 L HN 0.797 nan 8.230 nan 0.000 0.475 400 G N -0.707 108.061 108.800 -0.053 0.000 2.451 400 G HA2 0.662 4.621 3.960 -0.002 0.000 0.292 400 G HA3 0.662 4.621 3.960 -0.002 0.000 0.292 400 G C -2.187 172.659 174.900 -0.089 0.000 1.427 400 G CA 0.138 45.192 45.100 -0.075 0.000 0.792 400 G HN 0.040 nan 8.290 nan 0.000 0.498 401 A N -0.486 122.228 122.820 -0.176 0.000 2.604 401 A HA 0.889 5.208 4.320 -0.002 0.000 0.295 401 A C -1.081 176.337 177.584 -0.276 0.000 1.067 401 A CA -0.543 51.285 52.037 -0.348 0.000 0.683 401 A CB 1.885 20.340 19.000 -0.907 0.000 1.281 401 A HN 0.784 nan 8.150 nan 0.000 0.407 402 Q N 0.438 120.102 119.800 -0.226 0.000 2.359 402 Q HA 0.775 5.114 4.340 -0.002 0.000 0.274 402 Q C -1.253 174.721 176.000 -0.043 0.000 1.074 402 Q CA -0.307 55.455 55.803 -0.068 0.000 0.810 402 Q CB 2.805 31.571 28.738 0.046 0.000 1.342 402 Q HN 0.754 nan 8.270 nan 0.000 0.427 403 M N 1.170 120.795 119.600 0.042 0.000 2.446 403 M HA 0.858 5.337 4.480 -0.002 0.000 0.294 403 M C -1.526 174.806 176.300 0.053 0.000 1.158 403 M CA -0.804 54.509 55.300 0.021 0.000 0.899 403 M CB 2.533 35.149 32.600 0.027 0.000 1.687 403 M HN 0.741 nan 8.290 nan 0.000 0.455 404 A N 1.985 124.811 122.820 0.011 0.000 2.459 404 A HA 1.010 5.329 4.320 -0.002 0.000 0.296 404 A C -1.522 176.070 177.584 0.014 0.000 1.039 404 A CA -0.428 51.610 52.037 0.002 0.000 0.698 404 A CB 1.643 20.623 19.000 -0.032 0.000 1.261 404 A HN 1.054 nan 8.150 nan 0.000 0.405 405 A N 1.322 124.167 122.820 0.041 0.000 2.601 405 A HA 0.715 5.034 4.320 -0.002 0.000 0.291 405 A C -0.021 177.572 177.584 0.015 0.000 1.075 405 A CA -0.647 51.439 52.037 0.080 0.000 0.671 405 A CB 0.807 19.926 19.000 0.198 0.000 1.277 405 A HN 0.755 nan 8.150 nan 0.000 0.417 406 R N -0.005 120.482 120.500 -0.022 0.000 2.310 406 R HA 0.173 4.512 4.340 -0.002 0.000 0.202 406 R C -0.523 175.736 176.300 -0.069 0.000 0.933 406 R CA 0.477 56.519 56.100 -0.095 0.000 1.054 406 R CB 0.261 30.529 30.300 -0.053 0.000 0.985 406 R HN 0.586 nan 8.270 nan 0.000 0.489 407 E N 0.302 120.368 120.200 -0.223 0.000 2.343 407 E HA 0.072 4.421 4.350 -0.002 0.000 0.270 407 E C -1.340 175.096 176.600 -0.274 0.000 0.895 407 E CA -0.782 55.356 56.400 -0.437 0.000 0.767 407 E CB 1.510 30.367 29.700 -1.406 0.000 1.248 407 E HN -0.116 nan 8.360 nan 0.000 0.440 408 D N 1.785 121.969 120.400 -0.360 0.000 2.346 408 D HA 0.046 4.685 4.640 -0.002 0.000 0.267 408 D C 0.468 176.718 176.300 -0.083 0.000 1.320 408 D CA 0.098 53.918 54.000 -0.300 0.000 0.951 408 D CB 0.151 40.747 40.800 -0.341 0.000 1.079 408 D HN 0.219 nan 8.370 nan 0.000 0.509 409 V N 1.535 121.458 119.914 0.015 0.000 3.085 409 V HA 0.107 4.226 4.120 -0.002 0.000 0.345 409 V C 1.713 177.839 176.094 0.054 0.000 1.397 409 V CA 0.292 62.662 62.300 0.118 0.000 1.165 409 V CB -0.339 31.646 31.823 0.270 0.000 1.153 409 V HN 0.407 nan 8.190 nan 0.000 0.495 410 S N 0.605 116.290 115.700 -0.024 0.000 2.383 410 S HA -0.210 4.258 4.470 -0.002 0.000 0.229 410 S C 1.881 176.352 174.600 -0.216 0.000 1.030 410 S CA 1.664 59.815 58.200 -0.083 0.000 1.002 410 S CB -0.571 62.576 63.200 -0.090 0.000 0.829 410 S HN 0.462 nan 8.310 nan 0.000 0.467 411 M N 1.642 121.137 119.600 -0.175 0.000 2.260 411 M HA -0.040 4.439 4.480 -0.002 0.000 0.261 411 M C 2.337 178.525 176.300 -0.187 0.000 1.066 411 M CA 1.437 56.598 55.300 -0.232 0.000 1.082 411 M CB -2.000 30.590 32.600 -0.016 0.000 1.388 411 M HN 0.615 nan 8.290 nan 0.000 0.419 412 G N -0.395 108.384 108.800 -0.036 0.000 2.484 412 G HA2 -0.135 3.823 3.960 -0.002 0.000 0.218 412 G HA3 -0.135 3.823 3.960 -0.002 0.000 0.218 412 G C 1.470 176.474 174.900 0.173 0.000 1.130 412 G CA 0.151 45.310 45.100 0.100 0.000 0.784 412 G HN 0.410 nan 8.290 nan 0.000 0.543 413 I N 0.265 120.859 120.570 0.039 0.000 2.928 413 I HA 0.015 4.184 4.170 -0.002 0.000 0.266 413 I C 2.210 178.436 176.117 0.182 0.000 1.234 413 I CA 0.480 61.868 61.300 0.146 0.000 1.483 413 I CB -0.089 37.929 38.000 0.030 0.000 1.097 413 I HN 0.127 nan 8.210 nan 0.000 0.455 414 H N -0.506 118.643 119.070 0.131 0.000 2.387 414 H HA -0.162 4.393 4.556 -0.002 0.000 0.299 414 H C 2.133 177.496 175.328 0.059 0.000 1.090 414 H CA 1.761 57.854 56.048 0.076 0.000 1.332 414 H CB -0.587 29.200 29.762 0.042 0.000 1.386 414 H HN 0.367 nan 8.280 nan 0.000 0.516 415 M N -0.144 119.546 119.600 0.150 0.000 2.086 415 M HA -0.181 4.297 4.480 -0.002 0.000 0.261 415 M C 1.612 177.856 176.300 -0.094 0.000 1.067 415 M CA 1.686 56.967 55.300 -0.032 0.000 1.116 415 M CB -0.200 32.294 32.600 -0.177 0.000 1.348 415 M HN 0.072 nan 8.290 nan 0.000 0.407 416 F N -0.568 119.413 119.950 0.051 0.000 2.234 416 F HA -0.152 4.374 4.527 -0.002 0.000 0.299 416 F C 2.918 178.737 175.800 0.032 0.000 1.087 416 F CA 1.456 59.477 58.000 0.036 0.000 1.340 416 F CB -0.743 38.276 39.000 0.032 0.000 1.031 416 F HN 0.242 nan 8.300 nan 0.000 0.500 417 S N 0.385 116.214 115.700 0.214 0.000 2.356 417 S HA -0.187 4.281 4.470 -0.002 0.000 0.223 417 S C 2.097 176.747 174.600 0.084 0.000 1.032 417 S CA 1.182 59.462 58.200 0.134 0.000 1.005 417 S CB -0.526 62.757 63.200 0.139 0.000 0.867 417 S HN 0.286 nan 8.310 nan 0.000 0.449 418 L N 1.820 123.083 121.223 0.066 0.000 2.046 418 L HA 0.129 4.468 4.340 -0.002 0.000 0.208 418 L C 2.458 179.339 176.870 0.018 0.000 1.077 418 L CA 1.981 56.839 54.840 0.031 0.000 0.747 418 L CB -1.243 40.824 42.059 0.013 0.000 0.896 418 L HN 0.331 nan 8.230 nan 0.000 0.432 419 A N 0.146 122.968 122.820 0.003 0.000 1.859 419 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 419 A C 2.268 179.870 177.584 0.030 0.000 1.198 419 A CA 2.510 54.542 52.037 -0.009 0.000 0.629 419 A CB -1.086 17.888 19.000 -0.043 0.000 0.830 419 A HN 0.499 nan 8.150 nan 0.000 0.446 420 I N -0.469 120.136 120.570 0.058 0.000 2.208 420 I HA -0.351 3.817 4.170 -0.002 0.000 0.245 420 I C 2.848 178.992 176.117 0.044 0.000 1.097 420 I CA 1.965 63.294 61.300 0.049 0.000 1.363 420 I CB -0.455 37.571 38.000 0.043 0.000 1.051 420 I HN 0.599 nan 8.210 nan 0.000 0.413 421 Q N 0.946 120.774 119.800 0.046 0.000 2.112 421 Q HA -0.246 4.093 4.340 -0.002 0.000 0.206 421 Q C 1.659 177.688 176.000 0.049 0.000 0.987 421 Q CA 1.629 57.464 55.803 0.052 0.000 0.858 421 Q CB 0.070 28.835 28.738 0.045 0.000 0.905 421 Q HN 0.451 nan 8.270 nan 0.000 0.420 422 E N -0.934 119.287 120.200 0.034 0.000 2.489 422 E HA 0.070 4.419 4.350 -0.002 0.000 0.193 422 E C 0.780 177.398 176.600 0.029 0.000 1.057 422 E CA 0.705 57.121 56.400 0.027 0.000 0.866 422 E CB 0.569 30.276 29.700 0.013 0.000 0.916 422 E HN 0.588 nan 8.360 nan 0.000 0.500 423 G N 1.576 110.398 108.800 0.037 0.000 2.198 423 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.257 423 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.257 423 G C 0.429 175.348 174.900 0.031 0.000 1.042 423 G CA 0.382 45.506 45.100 0.040 0.000 0.791 423 G HN 0.170 nan 8.290 nan 0.000 0.502 424 V N 1.340 121.266 119.914 0.021 0.000 2.740 424 V HA 0.495 4.614 4.120 -0.002 0.000 0.303 424 V C 1.416 177.521 176.094 0.018 0.000 1.054 424 V CA 0.590 62.895 62.300 0.007 0.000 1.106 424 V CB 1.115 32.928 31.823 -0.016 0.000 0.957 424 V HN 0.796 nan 8.190 nan 0.000 0.486 425 T N 1.826 116.385 114.554 0.010 0.000 2.927 425 T HA 0.402 4.751 4.350 -0.002 0.000 0.281 425 T C 0.984 175.673 174.700 -0.019 0.000 0.998 425 T CA -0.538 61.570 62.100 0.014 0.000 1.019 425 T CB 1.237 70.112 68.868 0.012 0.000 1.061 425 T HN 0.344 nan 8.240 nan 0.000 0.518 426 I N 0.649 121.188 120.570 -0.052 0.000 2.454 426 I HA -0.039 4.129 4.170 -0.002 0.000 0.254 426 I C 2.107 178.149 176.117 -0.126 0.000 1.156 426 I CA 1.523 62.737 61.300 -0.144 0.000 1.433 426 I CB -0.575 37.161 38.000 -0.439 0.000 1.082 426 I HN 0.756 nan 8.210 nan 0.000 0.432 427 E N 0.265 120.411 120.200 -0.091 0.000 2.072 427 E HA -0.223 4.126 4.350 -0.002 0.000 0.190 427 E C 2.179 178.748 176.600 -0.053 0.000 0.982 427 E CA 1.216 57.576 56.400 -0.067 0.000 0.803 427 E CB -0.270 29.405 29.700 -0.041 0.000 0.755 427 E HN 0.417 nan 8.360 nan 0.000 0.453 428 K N 0.129 120.503 120.400 -0.043 0.000 2.103 428 K HA -0.090 4.229 4.320 -0.002 0.000 0.204 428 K C 1.986 178.553 176.600 -0.056 0.000 1.052 428 K CA 0.581 56.844 56.287 -0.041 0.000 0.945 428 K CB -0.077 32.405 32.500 -0.030 0.000 0.722 428 K HN 0.063 nan 8.250 nan 0.000 0.443 429 L N 1.084 122.268 121.223 -0.064 0.000 2.017 429 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 429 L C 2.205 179.025 176.870 -0.083 0.000 1.073 429 L CA 2.054 56.844 54.840 -0.084 0.000 0.745 429 L CB -0.749 41.264 42.059 -0.076 0.000 0.894 429 L HN 0.229 nan 8.230 nan 0.000 0.432 430 A N -0.645 122.131 122.820 -0.073 0.000 1.958 430 A HA -0.223 4.096 4.320 -0.002 0.000 0.221 430 A C 2.162 179.700 177.584 -0.075 0.000 1.178 430 A CA 2.321 54.315 52.037 -0.072 0.000 0.642 430 A CB -0.914 18.046 19.000 -0.067 0.000 0.816 430 A HN 0.509 nan 8.150 nan 0.000 0.453 431 L N -0.450 120.732 121.223 -0.068 0.000 2.607 431 L HA 0.069 4.407 4.340 -0.002 0.000 0.228 431 L C 0.300 177.128 176.870 -0.070 0.000 1.123 431 L CA -0.351 54.449 54.840 -0.067 0.000 0.890 431 L CB -0.123 41.906 42.059 -0.050 0.000 1.103 431 L HN 0.130 nan 8.230 nan 0.000 0.468 432 T N 0.427 114.935 114.554 -0.076 0.000 2.928 432 T HA -0.084 4.265 4.350 -0.002 0.000 0.305 432 T C 0.185 174.842 174.700 -0.073 0.000 1.035 432 T CA 0.004 62.059 62.100 -0.074 0.000 1.145 432 T CB 0.578 69.389 68.868 -0.095 0.000 0.963 432 T HN 0.074 nan 8.240 nan 0.000 0.545 433 D N 3.547 123.918 120.400 -0.049 0.000 2.359 433 D HA 0.003 4.641 4.640 -0.002 0.000 0.273 433 D C -0.468 175.824 176.300 -0.014 0.000 1.362 433 D CA -0.128 53.855 54.000 -0.027 0.000 1.010 433 D CB -0.188 40.611 40.800 -0.002 0.000 1.090 433 D HN 0.161 nan 8.370 nan 0.000 0.521 434 I N 6.116 126.658 120.570 -0.046 0.000 2.359 434 I HA 0.186 4.355 4.170 -0.002 0.000 0.284 434 I C 0.316 176.401 176.117 -0.055 0.000 1.018 434 I CA -1.067 60.193 61.300 -0.068 0.000 1.173 434 I CB -0.178 37.724 38.000 -0.163 0.000 1.326 434 I HN 0.280 nan 8.210 nan 0.000 0.462 435 F N 7.050 127.007 119.950 0.013 0.000 2.586 435 F HA 0.326 4.852 4.527 -0.002 0.000 0.344 435 F C -0.859 175.031 175.800 0.149 0.000 1.188 435 F CA -0.214 57.823 58.000 0.061 0.000 1.359 435 F CB 0.264 39.294 39.000 0.050 0.000 1.129 435 F HN 0.315 nan 8.300 nan 0.000 0.609 436 F N 4.979 124.975 119.950 0.076 0.000 2.518 436 F HA 0.705 5.231 4.527 -0.002 0.000 0.323 436 F C -2.125 173.814 175.800 0.232 0.000 1.129 436 F CA -1.880 56.102 58.000 -0.030 0.000 0.920 436 F CB 1.579 40.553 39.000 -0.044 0.000 1.160 436 F HN 0.703 nan 8.300 nan 0.000 0.440 437 L N 9.972 130.919 121.223 -0.459 0.000 2.541 437 L HA 0.539 4.878 4.340 -0.002 0.000 0.266 437 L C -2.044 174.611 176.870 -0.357 0.000 0.966 437 L CA -1.565 52.972 54.840 -0.505 0.000 0.871 437 L CB 2.124 44.111 42.059 -0.120 0.000 1.232 437 L HN 0.359 nan 8.230 nan 0.000 0.408 438 P HA -0.239 nan 4.420 nan 0.000 0.217 438 P C 0.916 178.279 177.300 0.105 0.000 1.148 438 P CA 1.698 64.856 63.100 0.097 0.000 0.834 438 P CB -0.138 31.730 31.700 0.281 0.000 0.783 439 H N -2.217 116.769 119.070 -0.140 0.000 2.457 439 H HA 0.035 4.590 4.556 -0.002 0.000 0.294 439 H C 1.948 177.329 175.328 0.089 0.000 1.064 439 H CA 0.711 56.687 56.048 -0.121 0.000 1.330 439 H CB -0.357 29.190 29.762 -0.357 0.000 1.395 439 H HN 0.285 nan 8.280 nan 0.000 0.541 440 F N 0.666 120.742 119.950 0.210 0.000 2.514 440 F HA 0.049 4.575 4.527 -0.002 0.000 0.281 440 F C 0.779 176.618 175.800 0.065 0.000 1.060 440 F CA -0.491 57.609 58.000 0.167 0.000 1.397 440 F CB 0.545 39.712 39.000 0.278 0.000 1.129 440 F HN 0.196 nan 8.300 nan 0.000 0.620 441 N N -0.570 118.270 118.700 0.232 0.000 3.344 441 N HA 0.264 5.002 4.740 -0.002 0.000 0.296 441 N C -1.618 174.007 175.510 0.191 0.000 1.571 441 N CA -1.037 52.068 53.050 0.091 0.000 0.844 441 N CB 0.944 39.378 38.487 -0.088 0.000 1.718 441 N HN -0.212 nan 8.380 nan 0.000 0.589 442 K N -0.718 119.726 120.400 0.073 0.000 2.095 442 K HA 0.405 4.724 4.320 -0.002 0.000 0.252 442 K C -1.849 174.644 176.600 -0.178 0.000 0.977 442 K CA -1.857 54.444 56.287 0.024 0.000 0.900 442 K CB 1.315 33.797 32.500 -0.031 0.000 1.060 442 K HN 0.299 nan 8.250 nan 0.000 0.449 443 P HA -0.147 nan 4.420 nan 0.000 0.215 443 P C -0.381 176.630 177.300 -0.481 0.000 1.153 443 P CA 1.333 63.857 63.100 -0.960 0.000 0.853 443 P CB 0.159 31.273 31.700 -0.976 0.000 0.788 444 Y N 0.224 120.343 120.300 -0.301 0.000 2.880 444 Y HA 0.176 4.725 4.550 -0.002 0.000 0.329 444 Y C 0.875 176.651 175.900 -0.207 0.000 1.156 444 Y CA -1.378 56.589 58.100 -0.222 0.000 1.348 444 Y CB -1.243 37.108 38.460 -0.182 0.000 1.280 444 Y HN -0.008 nan 8.280 nan 0.000 0.516 445 N N -0.811 117.791 118.700 -0.163 0.000 2.297 445 N HA -0.099 4.640 4.740 -0.002 0.000 0.232 445 N C 0.849 176.235 175.510 -0.207 0.000 1.311 445 N CA -0.236 52.666 53.050 -0.246 0.000 0.897 445 N CB 0.369 38.611 38.487 -0.408 0.000 1.137 445 N HN 0.478 nan 8.380 nan 0.000 0.449 446 Y N -1.690 118.605 120.300 -0.007 0.000 2.333 446 Y HA 0.036 4.585 4.550 -0.002 0.000 0.290 446 Y C 1.684 177.582 175.900 -0.004 0.000 1.144 446 Y CA 0.533 58.643 58.100 0.016 0.000 1.228 446 Y CB -0.668 37.891 38.460 0.165 0.000 0.985 446 Y HN 0.446 nan 8.280 nan 0.000 0.542 447 I N 0.618 121.176 120.570 -0.020 0.000 2.142 447 I HA -0.271 3.898 4.170 -0.002 0.000 0.240 447 I C 2.277 178.405 176.117 0.018 0.000 1.078 447 I CA 1.975 63.348 61.300 0.122 0.000 1.343 447 I CB -0.694 37.334 38.000 0.048 0.000 1.046 447 I HN 0.268 nan 8.210 nan 0.000 0.405 448 T N 0.858 115.356 114.554 -0.094 0.000 2.746 448 T HA -0.149 4.199 4.350 -0.002 0.000 0.267 448 T C 1.964 176.598 174.700 -0.111 0.000 1.039 448 T CA 1.248 63.285 62.100 -0.105 0.000 1.142 448 T CB -0.117 68.660 68.868 -0.151 0.000 0.866 448 T HN 0.144 nan 8.240 nan 0.000 0.444 449 M N 1.183 120.662 119.600 -0.203 0.000 2.117 449 M HA 0.022 4.501 4.480 -0.002 0.000 0.262 449 M C 2.838 178.944 176.300 -0.322 0.000 1.065 449 M CA 1.441 56.498 55.300 -0.405 0.000 1.114 449 M CB -1.561 30.418 32.600 -1.036 0.000 1.361 449 M HN 0.323 nan 8.290 nan 0.000 0.408 450 A N 0.389 123.102 122.820 -0.178 0.000 1.865 450 A HA -0.072 4.246 4.320 -0.002 0.000 0.217 450 A C 2.458 180.049 177.584 0.011 0.000 1.191 450 A CA 2.579 54.633 52.037 0.027 0.000 0.623 450 A CB -1.143 17.946 19.000 0.148 0.000 0.826 450 A HN 0.482 nan 8.150 nan 0.000 0.444 451 A N -0.447 122.371 122.820 -0.003 0.000 1.883 451 A HA -0.084 4.235 4.320 -0.002 0.000 0.217 451 A C 2.193 179.732 177.584 -0.074 0.000 1.186 451 A CA 1.612 53.621 52.037 -0.046 0.000 0.624 451 A CB -0.673 18.305 19.000 -0.038 0.000 0.822 451 A HN 0.487 nan 8.150 nan 0.000 0.444 452 L N -0.857 120.330 121.223 -0.060 0.000 2.131 452 L HA -0.111 4.228 4.340 -0.002 0.000 0.210 452 L C 2.516 179.367 176.870 -0.031 0.000 1.092 452 L CA 0.957 55.770 54.840 -0.045 0.000 0.759 452 L CB -0.524 41.518 42.059 -0.027 0.000 0.903 452 L HN 0.518 nan 8.230 nan 0.000 0.435 453 G N -0.444 108.343 108.800 -0.021 0.000 2.920 453 G HA2 0.227 4.186 3.960 -0.002 0.000 0.208 453 G HA3 0.227 4.186 3.960 -0.002 0.000 0.208 453 G C 0.729 175.656 174.900 0.044 0.000 1.159 453 G CA 0.326 45.443 45.100 0.028 0.000 0.784 453 G HN 0.349 nan 8.290 nan 0.000 0.535 454 A N -0.105 122.711 122.820 -0.007 0.000 2.448 454 A HA 0.609 4.928 4.320 -0.002 0.000 0.239 454 A C 0.572 178.188 177.584 0.053 0.000 1.080 454 A CA 0.229 52.264 52.037 -0.004 0.000 0.779 454 A CB 0.679 19.484 19.000 -0.325 0.000 1.026 454 A HN 0.242 nan 8.150 nan 0.000 0.499 455 K N -0.056 120.442 120.400 0.164 0.000 2.512 455 K HA 0.519 4.838 4.320 -0.002 0.000 0.272 455 K C -0.289 176.402 176.600 0.152 0.000 1.033 455 K CA 0.213 56.581 56.287 0.135 0.000 1.096 455 K CB 0.255 32.833 32.500 0.130 0.000 1.498 455 K HN 0.791 nan 8.250 nan 0.000 0.629 456 D N 0.000 120.473 120.400 0.122 0.000 6.856 456 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 456 D CA 0.000 54.067 54.000 0.112 0.000 0.868 456 D CB 0.000 40.903 40.800 0.172 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683