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 2bcp_1_A 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 0.000 174.912 174.900 0.020 0.000 0.946 -16 G CA 0.000 45.133 45.100 0.055 0.000 0.502 -15 Q N -0.266 119.551 119.800 0.028 0.000 2.709 -15 Q HA 0.500 4.838 4.340 -0.002 0.000 0.232 -15 Q C -1.288 174.719 176.000 0.011 0.000 0.856 -15 Q CA -0.373 55.418 55.803 -0.020 0.000 0.788 -15 Q CB 2.114 30.786 28.738 -0.111 0.000 1.386 -15 Q HN 0.533 nan 8.270 nan 0.000 0.453 -14 Q N 3.068 122.877 119.800 0.015 0.000 2.289 -14 Q HA 0.677 5.015 4.340 -0.002 0.000 0.270 -14 Q C -1.442 174.563 176.000 0.009 0.000 1.038 -14 Q CA -0.356 55.462 55.803 0.024 0.000 0.812 -14 Q CB 1.761 30.521 28.738 0.036 0.000 1.300 -14 Q HN 0.708 nan 8.270 nan 0.000 0.427 -13 M N 1.311 120.916 119.600 0.009 0.000 2.642 -13 M HA 0.983 5.462 4.480 -0.002 0.000 0.274 -13 M C -0.127 176.174 176.300 0.002 0.000 1.052 -13 M CA -0.372 54.929 55.300 0.002 0.000 0.955 -13 M CB 0.705 33.306 32.600 0.001 0.000 1.638 -13 M HN 0.482 nan 8.290 nan 0.000 0.539 -12 G N -0.049 108.750 108.800 -0.002 0.000 3.414 -12 G HA2 0.538 4.496 3.960 -0.002 0.000 0.189 -12 G HA3 0.538 4.496 3.960 -0.002 0.000 0.189 -12 G C -0.838 174.058 174.900 -0.006 0.000 1.329 -12 G CA -0.993 44.102 45.100 -0.008 0.000 0.851 -12 G HN 0.593 nan 8.290 nan 0.000 0.671 -11 R N 1.088 121.576 120.500 -0.019 0.000 2.390 -11 R HA 0.362 4.701 4.340 -0.002 0.000 0.291 -11 R C 0.547 176.852 176.300 0.009 0.000 1.070 -11 R CA -0.009 56.078 56.100 -0.021 0.000 1.014 -11 R CB 0.969 31.235 30.300 -0.057 0.000 1.007 -11 R HN 0.654 nan 8.270 nan 0.000 0.466 -10 T N -0.732 113.868 114.554 0.076 0.000 2.729 -10 T HA 0.149 4.498 4.350 -0.002 0.000 0.298 -10 T C 1.550 176.241 174.700 -0.016 0.000 1.013 -10 T CA -0.762 61.399 62.100 0.102 0.000 0.957 -10 T CB 0.465 69.546 68.868 0.355 0.000 1.130 -10 T HN 0.674 nan 8.240 nan 0.000 0.526 -9 L N -1.893 119.213 121.223 -0.194 0.000 2.554 -9 L HA 0.265 4.604 4.340 -0.002 0.000 0.226 -9 L C 1.643 178.274 176.870 -0.397 0.000 1.137 -9 L CA 0.274 54.918 54.840 -0.326 0.000 0.863 -9 L CB -0.801 41.005 42.059 -0.422 0.000 0.985 -9 L HN 0.598 nan 8.230 nan 0.000 0.451 -8 Y N 0.150 120.357 120.300 -0.154 0.000 2.448 -8 Y HA 0.091 4.640 4.550 -0.002 0.000 0.289 -8 Y C 0.896 176.708 175.900 -0.146 0.000 1.114 -8 Y CA -0.598 57.341 58.100 -0.268 0.000 1.235 -8 Y CB -0.378 37.659 38.460 -0.705 0.000 1.045 -8 Y HN 0.180 nan 8.280 nan 0.000 0.554 -7 D N 2.262 122.718 120.400 0.094 0.000 3.167 -7 D HA -0.171 4.468 4.640 -0.002 0.000 0.232 -7 D C -0.450 175.870 176.300 0.034 0.000 1.231 -7 D CA 0.560 54.574 54.000 0.023 0.000 0.845 -7 D CB -0.086 40.642 40.800 -0.119 0.000 1.157 -7 D HN 0.186 nan 8.370 nan 0.000 0.576 -6 D N 3.264 123.762 120.400 0.164 0.000 2.193 -6 D HA 0.073 4.712 4.640 -0.002 0.000 0.249 -6 D C -0.665 175.716 176.300 0.135 0.000 1.034 -6 D CA -0.598 53.486 54.000 0.142 0.000 0.902 -6 D CB 0.904 41.808 40.800 0.174 0.000 1.182 -6 D HN 0.354 nan 8.370 nan 0.000 0.436 -5 D N 2.067 122.512 120.400 0.075 0.000 2.382 -5 D HA 0.003 4.641 4.640 -0.002 0.000 0.259 -5 D C 0.047 176.396 176.300 0.081 0.000 1.224 -5 D CA 0.052 54.088 54.000 0.060 0.000 0.894 -5 D CB 0.730 41.547 40.800 0.028 0.000 1.127 -5 D HN 0.398 nan 8.370 nan 0.000 0.487 -4 D N 2.536 122.996 120.400 0.100 0.000 2.346 -4 D HA -0.044 4.595 4.640 -0.002 0.000 0.267 -4 D C 0.526 176.847 176.300 0.035 0.000 1.320 -4 D CA -0.208 53.845 54.000 0.087 0.000 0.951 -4 D CB 0.916 41.780 40.800 0.107 0.000 1.079 -4 D HN 0.103 nan 8.370 nan 0.000 0.509 -3 K N 2.700 123.111 120.400 0.018 0.000 2.025 -3 K HA 0.075 4.394 4.320 -0.002 0.000 0.211 -3 K C 0.035 176.611 176.600 -0.040 0.000 1.029 -3 K CA 0.625 56.907 56.287 -0.008 0.000 0.948 -3 K CB 0.062 32.557 32.500 -0.009 0.000 0.768 -3 K HN 0.251 nan 8.250 nan 0.000 0.446 -2 D N 0.442 120.804 120.400 -0.063 0.000 2.735 -2 D HA 0.180 4.819 4.640 -0.002 0.000 0.291 -2 D C -1.203 174.991 176.300 -0.177 0.000 1.205 -2 D CA -0.478 53.444 54.000 -0.131 0.000 0.777 -2 D CB 0.582 41.299 40.800 -0.139 0.000 1.234 -2 D HN 0.237 nan 8.370 nan 0.000 0.520 -1 R N -0.745 119.673 120.500 -0.136 0.000 2.711 -1 R HA 0.668 5.007 4.340 -0.002 0.000 0.284 -1 R C -0.726 175.518 176.300 -0.093 0.000 0.968 -1 R CA -0.966 55.072 56.100 -0.104 0.000 0.924 -1 R CB 1.383 31.681 30.300 -0.003 0.000 1.162 -1 R HN -0.017 nan 8.270 nan 0.000 0.465 0 W N 0.818 122.127 121.300 0.014 0.000 2.137 0 W HA 0.278 4.937 4.660 -0.002 0.000 0.344 0 W C 1.023 177.549 176.519 0.011 0.000 1.286 0 W CA -0.138 57.215 57.345 0.014 0.000 1.240 0 W CB 0.705 30.173 29.460 0.014 0.000 1.141 0 W HN 0.786 nan 8.180 nan 0.000 0.579 1 G N 1.935 110.918 108.800 0.305 0.000 2.448 1 G HA2 0.346 4.305 3.960 -0.002 0.000 0.309 1 G HA3 0.346 4.305 3.960 -0.002 0.000 0.309 1 G C -0.632 174.356 174.900 0.146 0.000 1.027 1 G CA -0.547 44.656 45.100 0.172 0.000 1.104 1 G HN 0.342 nan 8.290 nan 0.000 0.428 2 S N 1.432 117.197 115.700 0.109 0.000 2.562 2 S HA 0.290 4.759 4.470 -0.002 0.000 0.275 2 S C 0.349 174.985 174.600 0.059 0.000 1.281 2 S CA -0.552 57.696 58.200 0.079 0.000 1.045 2 S CB 1.707 64.948 63.200 0.069 0.000 0.962 2 S HN 0.649 nan 8.310 nan 0.000 0.503 3 K N 3.048 123.486 120.400 0.064 0.000 2.262 3 K HA 0.399 4.718 4.320 -0.002 0.000 0.282 3 K C -1.203 175.450 176.600 0.088 0.000 1.066 3 K CA -0.263 56.066 56.287 0.071 0.000 0.901 3 K CB 0.199 32.743 32.500 0.075 0.000 1.089 3 K HN 0.557 nan 8.250 nan 0.000 0.476 4 I N 4.923 125.528 120.570 0.060 0.000 2.362 4 I HA 0.206 4.375 4.170 -0.002 0.000 0.289 4 I C -0.588 175.552 176.117 0.037 0.000 0.994 4 I CA -1.186 60.135 61.300 0.035 0.000 1.158 4 I CB 1.894 39.881 38.000 -0.022 0.000 1.315 4 I HN 0.248 nan 8.210 nan 0.000 0.451 5 V N 7.358 127.285 119.914 0.021 0.000 2.394 5 V HA 0.354 4.473 4.120 -0.002 0.000 0.282 5 V C 0.036 176.100 176.094 -0.049 0.000 1.031 5 V CA -0.617 61.707 62.300 0.040 0.000 0.881 5 V CB 1.887 33.746 31.823 0.060 0.000 0.982 5 V HN 0.397 nan 8.190 nan 0.000 0.451 6 V N 5.761 125.691 119.914 0.027 0.000 2.384 6 V HA 0.397 4.515 4.120 -0.002 0.000 0.287 6 V C -0.145 175.997 176.094 0.081 0.000 1.020 6 V CA -0.631 61.670 62.300 0.002 0.000 0.850 6 V CB 1.912 33.742 31.823 0.012 0.000 0.987 6 V HN 0.607 nan 8.190 nan 0.000 0.436 7 V N 4.074 124.005 119.914 0.027 0.000 2.318 7 V HA 0.843 4.961 4.120 -0.002 0.000 0.271 7 V C 0.649 176.841 176.094 0.163 0.000 1.030 7 V CA 0.241 62.611 62.300 0.117 0.000 0.844 7 V CB 0.460 32.332 31.823 0.082 0.000 1.015 7 V HN 1.301 nan 8.190 nan 0.000 0.460 8 G N 4.053 112.952 108.800 0.164 0.000 3.355 8 G HA2 0.324 4.283 3.960 -0.002 0.000 0.686 8 G HA3 0.324 4.283 3.960 -0.002 0.000 0.686 8 G C -0.213 174.748 174.900 0.102 0.000 1.097 8 G CA -0.228 44.957 45.100 0.143 0.000 0.881 8 G HN 1.546 nan 8.290 nan 0.000 0.550 9 A N 2.323 125.186 122.820 0.073 0.000 2.705 9 A HA 0.648 4.967 4.320 -0.002 0.000 0.294 9 A C 0.795 178.384 177.584 0.008 0.000 1.039 9 A CA 0.556 52.617 52.037 0.040 0.000 1.005 9 A CB 0.056 19.068 19.000 0.021 0.000 1.192 9 A HN 0.830 nan 8.150 nan 0.000 0.513 10 N N -0.388 118.314 118.700 0.004 0.000 2.477 10 N HA 0.086 4.825 4.740 -0.002 0.000 0.284 10 N C 1.431 176.897 175.510 -0.073 0.000 1.353 10 N CA -0.140 52.846 53.050 -0.106 0.000 0.907 10 N CB 0.058 38.478 38.487 -0.112 0.000 1.096 10 N HN 0.328 nan 8.380 nan 0.000 0.479 11 H N -0.448 118.694 119.070 0.121 0.000 2.319 11 H HA -0.076 4.479 4.556 -0.002 0.000 0.297 11 H C 1.530 176.933 175.328 0.125 0.000 1.097 11 H CA 1.909 58.055 56.048 0.163 0.000 1.285 11 H CB -0.737 29.104 29.762 0.133 0.000 1.368 11 H HN 0.511 nan 8.280 nan 0.000 0.495 12 A N 0.737 123.680 122.820 0.205 0.000 1.874 12 A HA 0.017 4.336 4.320 -0.002 0.000 0.214 12 A C 2.861 180.512 177.584 0.112 0.000 1.189 12 A CA 1.276 53.400 52.037 0.145 0.000 0.615 12 A CB -1.033 18.050 19.000 0.138 0.000 0.830 12 A HN 0.449 nan 8.150 nan 0.000 0.443 13 G N -0.861 108.000 108.800 0.103 0.000 2.446 13 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.217 13 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.217 13 G C 1.591 176.528 174.900 0.062 0.000 1.168 13 G CA 1.723 46.868 45.100 0.075 0.000 0.771 13 G HN 0.405 nan 8.290 nan 0.000 0.551 14 T N 1.554 116.154 114.554 0.076 0.000 2.708 14 T HA -0.006 4.342 4.350 -0.002 0.000 0.266 14 T C 2.826 177.582 174.700 0.093 0.000 1.037 14 T CA 1.653 63.803 62.100 0.083 0.000 1.146 14 T CB -0.428 68.510 68.868 0.117 0.000 0.865 14 T HN 0.384 nan 8.240 nan 0.000 0.435 15 A N 0.441 123.329 122.820 0.114 0.000 1.883 15 A HA -0.181 4.138 4.320 -0.002 0.000 0.217 15 A C 2.748 180.356 177.584 0.039 0.000 1.186 15 A CA 1.891 53.979 52.037 0.084 0.000 0.624 15 A CB -1.477 17.573 19.000 0.085 0.000 0.822 15 A HN 0.654 nan 8.150 nan 0.000 0.444 16 C N -0.450 118.867 119.300 0.028 0.000 2.432 16 C HA -0.069 4.390 4.460 -0.002 0.000 0.277 16 C C 2.584 177.557 174.990 -0.027 0.000 1.249 16 C CA 1.091 60.100 59.018 -0.015 0.000 1.725 16 C CB -1.457 26.274 27.740 -0.015 0.000 2.028 16 C HN 0.585 nan 8.230 nan 0.000 0.477 17 I N 0.953 121.521 120.570 -0.004 0.000 2.127 17 I HA -0.220 3.948 4.170 -0.002 0.000 0.241 17 I C 2.699 178.816 176.117 -0.001 0.000 1.075 17 I CA 1.928 63.224 61.300 -0.007 0.000 1.334 17 I CB -0.588 37.413 38.000 0.002 0.000 1.040 17 I HN 0.367 nan 8.210 nan 0.000 0.405 18 K N 0.157 120.565 120.400 0.014 0.000 2.103 18 K HA -0.154 4.165 4.320 -0.002 0.000 0.207 18 K C 2.108 178.712 176.600 0.006 0.000 1.048 18 K CA 1.893 58.190 56.287 0.017 0.000 0.930 18 K CB -0.385 32.137 32.500 0.036 0.000 0.716 18 K HN 0.355 nan 8.250 nan 0.000 0.444 19 T N 1.548 116.096 114.554 -0.010 0.000 2.746 19 T HA -0.099 4.250 4.350 -0.002 0.000 0.267 19 T C 1.881 176.560 174.700 -0.036 0.000 1.039 19 T CA 1.236 63.309 62.100 -0.045 0.000 1.142 19 T CB -0.065 68.739 68.868 -0.107 0.000 0.866 19 T HN 0.184 nan 8.240 nan 0.000 0.444 20 M N 0.337 119.927 119.600 -0.016 0.000 2.132 20 M HA 0.027 4.506 4.480 -0.002 0.000 0.263 20 M C 2.223 178.596 176.300 0.121 0.000 1.065 20 M CA 1.513 56.856 55.300 0.072 0.000 1.122 20 M CB -0.536 32.055 32.600 -0.015 0.000 1.365 20 M HN 0.197 nan 8.290 nan 0.000 0.411 21 L N -0.339 120.913 121.223 0.048 0.000 2.044 21 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 21 L C 2.742 179.624 176.870 0.020 0.000 1.075 21 L CA 1.748 56.610 54.840 0.037 0.000 0.747 21 L CB -1.106 40.962 42.059 0.014 0.000 0.903 21 L HN 0.430 nan 8.230 nan 0.000 0.435 22 T N -4.033 110.523 114.554 0.003 0.000 3.072 22 T HA -0.057 4.292 4.350 -0.002 0.000 0.266 22 T C 1.471 176.135 174.700 -0.060 0.000 1.127 22 T CA 0.871 62.961 62.100 -0.018 0.000 1.107 22 T CB -0.171 68.691 68.868 -0.010 0.000 0.910 22 T HN 0.289 nan 8.240 nan 0.000 0.513 23 N N -0.305 118.336 118.700 -0.097 0.000 2.516 23 N HA 0.138 4.877 4.740 -0.002 0.000 0.197 23 N C 0.218 175.375 175.510 -0.588 0.000 1.064 23 N CA 0.537 53.386 53.050 -0.335 0.000 0.866 23 N CB 0.465 38.706 38.487 -0.411 0.000 1.255 23 N HN 0.486 nan 8.380 nan 0.000 0.447 24 Y N 0.349 120.652 120.300 0.006 0.000 2.527 24 Y HA 0.341 4.890 4.550 -0.002 0.000 0.247 24 Y C 1.716 177.620 175.900 0.007 0.000 1.138 24 Y CA -0.169 57.939 58.100 0.012 0.000 1.228 24 Y CB 0.251 38.717 38.460 0.010 0.000 1.252 24 Y HN -0.063 nan 8.280 nan 0.000 0.531 25 G N 1.466 110.322 108.800 0.092 0.000 2.672 25 G HA2 -0.542 3.417 3.960 -0.002 0.000 0.356 25 G HA3 -0.542 3.417 3.960 -0.002 0.000 0.356 25 G C 0.985 175.925 174.900 0.066 0.000 1.312 25 G CA 1.523 46.657 45.100 0.058 0.000 0.980 25 G HN 0.428 nan 8.290 nan 0.000 0.540 26 D N 0.944 121.373 120.400 0.048 0.000 2.351 26 D HA 0.246 4.885 4.640 -0.002 0.000 0.216 26 D C 2.545 178.879 176.300 0.057 0.000 0.968 26 D CA 1.757 55.783 54.000 0.043 0.000 0.899 26 D CB -0.618 40.201 40.800 0.031 0.000 0.907 26 D HN 0.716 nan 8.370 nan 0.000 0.514 27 A N -0.507 122.360 122.820 0.079 0.000 2.121 27 A HA -0.057 4.261 4.320 -0.002 0.000 0.218 27 A C 0.712 178.342 177.584 0.077 0.000 1.154 27 A CA 0.670 52.759 52.037 0.086 0.000 0.679 27 A CB -0.034 19.038 19.000 0.121 0.000 0.795 27 A HN 0.205 nan 8.150 nan 0.000 0.458 28 N N -0.678 118.063 118.700 0.068 0.000 2.242 28 N HA 0.245 4.984 4.740 -0.002 0.000 0.292 28 N C -1.372 174.163 175.510 0.043 0.000 1.125 28 N CA -0.449 52.631 53.050 0.050 0.000 0.783 28 N CB 1.567 40.069 38.487 0.026 0.000 1.558 28 N HN 0.381 nan 8.380 nan 0.000 0.472 29 E N 2.257 122.482 120.200 0.042 0.000 2.081 29 E HA 0.235 4.584 4.350 -0.002 0.000 0.281 29 E C -0.669 175.953 176.600 0.036 0.000 0.986 29 E CA -0.538 55.886 56.400 0.039 0.000 0.796 29 E CB 0.501 30.230 29.700 0.048 0.000 1.085 29 E HN 0.349 nan 8.360 nan 0.000 0.398 30 I N 5.560 126.143 120.570 0.021 0.000 2.304 30 I HA 0.229 4.398 4.170 -0.002 0.000 0.291 30 I C -0.223 175.897 176.117 0.005 0.000 1.018 30 I CA -0.750 60.557 61.300 0.012 0.000 1.260 30 I CB 1.010 39.009 38.000 -0.003 0.000 1.390 30 I HN 0.281 nan 8.210 nan 0.000 0.475 31 V N 7.420 127.349 119.914 0.025 0.000 2.495 31 V HA 0.555 4.673 4.120 -0.002 0.000 0.298 31 V C 0.073 176.145 176.094 -0.037 0.000 1.031 31 V CA -0.690 61.612 62.300 0.004 0.000 0.871 31 V CB 2.472 34.361 31.823 0.110 0.000 0.988 31 V HN 0.444 nan 8.190 nan 0.000 0.432 32 V N 4.700 124.510 119.914 -0.174 0.000 2.680 32 V HA 0.638 4.756 4.120 -0.002 0.000 0.309 32 V C -0.988 174.904 176.094 -0.337 0.000 1.052 32 V CA -0.617 61.604 62.300 -0.132 0.000 0.908 32 V CB 1.979 33.761 31.823 -0.068 0.000 1.001 32 V HN 0.692 nan 8.190 nan 0.000 0.431 33 F N 1.828 121.822 119.950 0.073 0.000 2.547 33 F HA 0.625 5.151 4.527 -0.002 0.000 0.316 33 F C -0.199 175.635 175.800 0.058 0.000 1.121 33 F CA -0.491 57.551 58.000 0.070 0.000 0.911 33 F CB 1.993 40.999 39.000 0.010 0.000 1.179 33 F HN 0.435 nan 8.300 nan 0.000 0.443 34 D N 2.440 122.970 120.400 0.217 0.000 2.990 34 D HA 0.102 4.741 4.640 -0.002 0.000 0.227 34 D C 0.062 176.443 176.300 0.135 0.000 1.249 34 D CA -0.269 53.822 54.000 0.151 0.000 0.891 34 D CB 2.122 42.979 40.800 0.095 0.000 1.647 34 D HN 0.820 nan 8.370 nan 0.000 0.530 35 Q N 2.346 122.219 119.800 0.122 0.000 2.378 35 Q HA -0.035 4.304 4.340 -0.002 0.000 0.205 35 Q C 0.431 176.476 176.000 0.075 0.000 0.954 35 Q CA 0.375 56.235 55.803 0.094 0.000 0.901 35 Q CB 0.251 29.037 28.738 0.080 0.000 0.981 35 Q HN 0.170 nan 8.270 nan 0.000 0.483 36 N N 1.244 119.993 118.700 0.082 0.000 2.379 36 N HA 0.018 4.757 4.740 -0.002 0.000 0.260 36 N C 0.366 175.912 175.510 0.060 0.000 1.254 36 N CA 0.507 53.604 53.050 0.078 0.000 0.958 36 N CB 1.400 39.949 38.487 0.103 0.000 1.208 36 N HN 0.227 nan 8.380 nan 0.000 0.532 37 S N -1.123 114.612 115.700 0.057 0.000 2.540 37 S HA 0.147 4.616 4.470 -0.002 0.000 0.218 37 S C -0.093 174.508 174.600 0.003 0.000 0.977 37 S CA -0.353 57.864 58.200 0.028 0.000 0.918 37 S CB -0.679 62.537 63.200 0.027 0.000 0.806 37 S HN 0.757 nan 8.310 nan 0.000 0.496 38 N N 0.664 119.387 118.700 0.038 0.000 2.416 38 N HA 0.691 5.430 4.740 -0.002 0.000 0.276 38 N C -1.087 174.477 175.510 0.089 0.000 1.261 38 N CA -1.164 51.897 53.050 0.018 0.000 0.790 38 N CB 1.421 39.932 38.487 0.041 0.000 1.554 38 N HN 0.323 nan 8.380 nan 0.000 0.481 39 I N -3.326 117.290 120.570 0.076 0.000 2.894 39 I HA 0.715 4.884 4.170 -0.002 0.000 0.302 39 I C -0.075 176.047 176.117 0.008 0.000 1.188 39 I CA -0.757 60.561 61.300 0.030 0.000 1.014 39 I CB 2.354 40.333 38.000 -0.036 0.000 1.242 39 I HN 1.019 nan 8.210 nan 0.000 0.430 40 S N 2.048 117.618 115.700 -0.216 0.000 2.931 40 S HA -0.249 4.220 4.470 -0.002 0.000 0.271 40 S C -0.031 174.412 174.600 -0.262 0.000 1.309 40 S CA 0.486 58.383 58.200 -0.504 0.000 1.181 40 S CB -2.533 60.130 63.200 -0.894 0.000 1.435 40 S HN 1.363 nan 8.310 nan 0.000 0.670 41 F N 3.845 123.620 119.950 -0.292 0.000 2.571 41 F HA 0.529 5.055 4.527 -0.002 0.000 0.384 41 F C 0.458 176.239 175.800 -0.031 0.000 1.058 41 F CA -0.632 57.054 58.000 -0.524 0.000 1.200 41 F CB 0.283 39.012 39.000 -0.453 0.000 1.077 41 F HN 0.333 nan 8.300 nan 0.000 0.558 42 L N 8.029 128.807 121.223 -0.742 0.000 2.385 42 L HA 0.156 4.494 4.340 -0.002 0.000 0.281 42 L C 1.708 178.007 176.870 -0.952 0.000 1.106 42 L CA 0.144 54.662 54.840 -0.536 0.000 0.856 42 L CB 0.421 42.300 42.059 -0.300 0.000 1.186 42 L HN 0.983 nan 8.230 nan 0.000 0.453 43 G N 1.754 110.253 108.800 -0.502 0.000 2.505 43 G HA2 -0.338 3.620 3.960 -0.002 0.000 0.220 43 G HA3 -0.338 3.620 3.960 -0.002 0.000 0.220 43 G C 1.581 176.382 174.900 -0.166 0.000 1.145 43 G CA 1.101 46.038 45.100 -0.273 0.000 0.761 43 G HN 0.717 nan 8.290 nan 0.000 0.571 44 S N 0.425 116.038 115.700 -0.146 0.000 2.537 44 S HA 0.112 4.581 4.470 -0.002 0.000 0.240 44 S C 2.228 176.796 174.600 -0.053 0.000 0.981 44 S CA 1.168 59.334 58.200 -0.056 0.000 0.948 44 S CB -0.306 62.856 63.200 -0.063 0.000 0.759 44 S HN 0.459 nan 8.310 nan 0.000 0.531 45 G N 1.153 109.870 108.800 -0.138 0.000 2.511 45 G HA2 -0.004 3.954 3.960 -0.002 0.000 0.217 45 G HA3 -0.004 3.954 3.960 -0.002 0.000 0.217 45 G C 1.207 176.248 174.900 0.235 0.000 1.133 45 G CA 0.501 45.594 45.100 -0.011 0.000 0.792 45 G HN 0.516 nan 8.290 nan 0.000 0.539 46 M N 0.913 120.678 119.600 0.274 0.000 2.065 46 M HA -0.020 4.459 4.480 -0.002 0.000 0.259 46 M C 2.775 179.166 176.300 0.153 0.000 1.069 46 M CA 1.901 57.404 55.300 0.338 0.000 1.110 46 M CB -0.088 32.679 32.600 0.278 0.000 1.328 46 M HN 0.269 nan 8.290 nan 0.000 0.405 47 A N 0.311 123.168 122.820 0.060 0.000 1.930 47 A HA -0.101 4.218 4.320 -0.002 0.000 0.217 47 A C 1.992 179.575 177.584 -0.001 0.000 1.175 47 A CA 1.284 53.300 52.037 -0.035 0.000 0.627 47 A CB -0.945 18.029 19.000 -0.045 0.000 0.815 47 A HN 0.600 nan 8.150 nan 0.000 0.443 48 L N -2.249 119.011 121.223 0.062 0.000 2.046 48 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 48 L C 2.597 179.570 176.870 0.171 0.000 1.077 48 L CA 1.460 56.347 54.840 0.079 0.000 0.747 48 L CB -0.496 41.603 42.059 0.066 0.000 0.896 48 L HN 0.738 nan 8.230 nan 0.000 0.432 49 W N 1.277 122.579 121.300 0.004 0.000 2.378 49 W HA -0.133 4.526 4.660 -0.002 0.000 0.313 49 W C 2.316 178.823 176.519 -0.020 0.000 1.197 49 W CA 1.139 58.499 57.345 0.025 0.000 1.304 49 W CB -0.588 28.922 29.460 0.083 0.000 1.148 49 W HN -0.018 nan 8.180 nan 0.000 0.494 50 I N 0.598 121.163 120.570 -0.007 0.000 2.179 50 I HA -0.212 3.956 4.170 -0.002 0.000 0.242 50 I C 2.419 178.450 176.117 -0.143 0.000 1.088 50 I CA 1.785 62.943 61.300 -0.237 0.000 1.357 50 I CB -1.282 36.452 38.000 -0.445 0.000 1.051 50 I HN 0.100 nan 8.210 nan 0.000 0.409 51 G N -0.235 108.507 108.800 -0.096 0.000 2.882 51 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.206 51 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.206 51 G C 0.571 175.483 174.900 0.021 0.000 1.155 51 G CA 0.052 45.121 45.100 -0.050 0.000 0.800 51 G HN 0.584 nan 8.290 nan 0.000 0.524 52 E N -1.255 118.982 120.200 0.062 0.000 2.586 52 E HA -0.260 4.089 4.350 -0.002 0.000 0.259 52 E C 1.216 177.869 176.600 0.088 0.000 1.107 52 E CA 0.516 56.975 56.400 0.099 0.000 0.754 52 E CB -1.074 28.671 29.700 0.075 0.000 1.335 52 E HN 0.634 nan 8.360 nan 0.000 0.411 53 Q N -0.490 119.359 119.800 0.082 0.000 2.432 53 Q HA 0.095 4.434 4.340 -0.002 0.000 0.205 53 Q C 1.120 177.157 176.000 0.062 0.000 0.945 53 Q CA 0.902 56.741 55.803 0.060 0.000 0.924 53 Q CB 0.190 28.951 28.738 0.038 0.000 1.016 53 Q HN 0.547 nan 8.270 nan 0.000 0.503 54 I N -5.836 114.786 120.570 0.087 0.000 2.802 54 I HA 0.549 4.718 4.170 -0.002 0.000 0.298 54 I C 0.492 176.662 176.117 0.088 0.000 1.176 54 I CA -0.871 60.466 61.300 0.061 0.000 1.025 54 I CB 1.543 39.559 38.000 0.027 0.000 1.243 54 I HN -0.283 nan 8.210 nan 0.000 0.424 55 A N 3.786 126.639 122.820 0.055 0.000 1.883 55 A HA 0.397 4.716 4.320 -0.002 0.000 0.217 55 A C 1.156 178.789 177.584 0.081 0.000 1.186 55 A CA 1.857 53.938 52.037 0.073 0.000 0.624 55 A CB -0.838 18.188 19.000 0.044 0.000 0.822 55 A HN 1.231 nan 8.150 nan 0.000 0.444 56 G N -3.427 105.336 108.800 -0.060 0.000 2.731 56 G HA2 0.446 4.405 3.960 -0.002 0.000 0.309 56 G HA3 0.446 4.405 3.960 -0.002 0.000 0.309 56 G C -2.684 171.828 174.900 -0.647 0.000 1.273 56 G CA 0.140 45.080 45.100 -0.267 0.000 0.798 56 G HN -0.108 nan 8.290 nan 0.000 0.509 57 P HA 0.088 nan 4.420 nan 0.000 0.233 57 P C 0.443 177.623 177.300 -0.201 0.000 1.167 57 P CA 0.382 63.077 63.100 -0.675 0.000 0.770 57 P CB 0.240 31.620 31.700 -0.533 0.000 0.837 58 E N 0.350 120.466 120.200 -0.139 0.000 2.480 58 E HA 0.212 4.561 4.350 -0.002 0.000 0.258 58 E C 1.124 177.716 176.600 -0.013 0.000 0.984 58 E CA 0.787 57.165 56.400 -0.036 0.000 0.930 58 E CB -0.521 29.158 29.700 -0.035 0.000 0.936 58 E HN 0.228 nan 8.360 nan 0.000 0.466 59 G N 3.888 112.718 108.800 0.049 0.000 2.234 59 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.235 59 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.235 59 G C 0.790 175.722 174.900 0.053 0.000 0.997 59 G CA 0.257 45.387 45.100 0.051 0.000 0.623 59 G HN 0.556 nan 8.290 nan 0.000 0.514 60 L N -0.225 121.006 121.223 0.013 0.000 2.622 60 L HA 0.338 4.677 4.340 -0.002 0.000 0.233 60 L C 0.454 177.188 176.870 -0.227 0.000 1.156 60 L CA 0.433 55.205 54.840 -0.113 0.000 0.866 60 L CB -0.161 41.828 42.059 -0.117 0.000 0.980 60 L HN 0.210 nan 8.230 nan 0.000 0.448 61 F N -1.480 118.479 119.950 0.015 0.000 2.482 61 F HA 0.222 4.747 4.527 -0.002 0.000 0.331 61 F C 0.557 176.331 175.800 -0.044 0.000 1.115 61 F CA -0.954 57.001 58.000 -0.074 0.000 0.955 61 F CB 1.127 40.049 39.000 -0.130 0.000 1.136 61 F HN -0.079 nan 8.300 nan 0.000 0.452 62 Y N -0.188 120.216 120.300 0.172 0.000 2.481 62 Y HA 0.601 5.150 4.550 -0.002 0.000 0.247 62 Y C 0.302 176.250 175.900 0.080 0.000 1.151 62 Y CA -0.506 57.652 58.100 0.096 0.000 1.238 62 Y CB 0.158 38.654 38.460 0.059 0.000 1.179 62 Y HN 0.433 nan 8.280 nan 0.000 0.524 63 S N 0.241 115.860 115.700 -0.136 0.000 2.661 63 S HA 0.625 5.094 4.470 -0.002 0.000 0.268 63 S C -2.293 172.247 174.600 -0.100 0.000 1.162 63 S CA -0.190 57.971 58.200 -0.065 0.000 0.817 63 S CB 1.519 64.702 63.200 -0.029 0.000 1.141 63 S HN 0.532 nan 8.310 nan 0.000 0.477 64 D N 0.148 120.500 120.400 -0.079 0.000 2.725 64 D HA 0.290 4.929 4.640 -0.002 0.000 0.292 64 D C 0.402 176.654 176.300 -0.080 0.000 1.288 64 D CA -0.712 53.228 54.000 -0.099 0.000 0.784 64 D CB 0.456 41.177 40.800 -0.131 0.000 1.308 64 D HN 0.488 nan 8.370 nan 0.000 0.429 65 K N 0.067 120.414 120.400 -0.089 0.000 2.034 65 K HA -0.315 4.004 4.320 -0.002 0.000 0.214 65 K C 1.570 178.121 176.600 -0.082 0.000 1.051 65 K CA 2.223 58.459 56.287 -0.085 0.000 0.931 65 K CB -0.144 32.299 32.500 -0.095 0.000 0.715 65 K HN 0.586 nan 8.250 nan 0.000 0.446 66 E N 0.459 120.609 120.200 -0.082 0.000 2.097 66 E HA -0.280 4.069 4.350 -0.002 0.000 0.196 66 E C 1.962 178.528 176.600 -0.056 0.000 1.000 66 E CA 1.807 58.164 56.400 -0.071 0.000 0.804 66 E CB -0.058 29.601 29.700 -0.069 0.000 0.740 66 E HN 0.458 nan 8.360 nan 0.000 0.454 67 E N -0.046 120.125 120.200 -0.049 0.000 2.153 67 E HA -0.164 4.185 4.350 -0.002 0.000 0.194 67 E C 2.188 178.772 176.600 -0.025 0.000 0.988 67 E CA 0.859 57.242 56.400 -0.029 0.000 0.811 67 E CB 0.024 29.715 29.700 -0.015 0.000 0.746 67 E HN 0.352 nan 8.360 nan 0.000 0.466 68 L N 0.318 121.520 121.223 -0.036 0.000 2.179 68 L HA -0.086 4.252 4.340 -0.002 0.000 0.208 68 L C 2.214 179.057 176.870 -0.045 0.000 1.096 68 L CA 0.917 55.737 54.840 -0.034 0.000 0.779 68 L CB -0.263 41.772 42.059 -0.040 0.000 0.922 68 L HN 0.140 nan 8.230 nan 0.000 0.443 69 E N 0.077 120.241 120.200 -0.061 0.000 2.150 69 E HA -0.169 4.180 4.350 -0.002 0.000 0.193 69 E C 2.215 178.785 176.600 -0.050 0.000 0.985 69 E CA 1.411 57.770 56.400 -0.069 0.000 0.814 69 E CB -0.032 29.616 29.700 -0.087 0.000 0.752 69 E HN 0.456 nan 8.360 nan 0.000 0.466 70 S N 0.468 116.143 115.700 -0.041 0.000 2.507 70 S HA -0.028 4.441 4.470 -0.002 0.000 0.235 70 S C 1.759 176.346 174.600 -0.023 0.000 0.988 70 S CA 0.511 58.692 58.200 -0.031 0.000 0.944 70 S CB -0.110 63.074 63.200 -0.027 0.000 0.762 70 S HN 0.174 nan 8.310 nan 0.000 0.526 71 L N 0.224 121.434 121.223 -0.021 0.000 2.585 71 L HA 0.407 4.746 4.340 -0.002 0.000 0.226 71 L C 1.814 178.677 176.870 -0.013 0.000 1.113 71 L CA 0.432 55.264 54.840 -0.013 0.000 0.876 71 L CB 0.097 42.152 42.059 -0.007 0.000 1.072 71 L HN 0.592 nan 8.230 nan 0.000 0.468 72 G N -0.284 108.503 108.800 -0.022 0.000 2.205 72 G HA2 -0.163 3.796 3.960 -0.002 0.000 0.180 72 G HA3 -0.163 3.796 3.960 -0.002 0.000 0.180 72 G C 0.308 175.191 174.900 -0.028 0.000 1.004 72 G CA -0.167 44.921 45.100 -0.020 0.000 0.670 72 G HN 0.367 nan 8.290 nan 0.000 0.496 73 A N 0.139 122.936 122.820 -0.039 0.000 2.322 73 A HA 0.706 5.025 4.320 -0.002 0.000 0.269 73 A C 0.371 177.901 177.584 -0.090 0.000 1.094 73 A CA 0.338 52.343 52.037 -0.053 0.000 0.807 73 A CB 0.664 19.633 19.000 -0.052 0.000 1.047 73 A HN 0.458 nan 8.150 nan 0.000 0.487 74 K N 1.779 122.113 120.400 -0.109 0.000 2.316 74 K HA 0.526 4.845 4.320 -0.002 0.000 0.267 74 K C -1.525 174.913 176.600 -0.271 0.000 1.025 74 K CA -0.302 55.871 56.287 -0.190 0.000 0.896 74 K CB 0.843 33.260 32.500 -0.138 0.000 1.124 74 K HN 0.428 nan 8.250 nan 0.000 0.451 75 V N 5.533 125.245 119.914 -0.338 0.000 2.417 75 V HA 0.300 4.419 4.120 -0.002 0.000 0.291 75 V C -1.104 174.723 176.094 -0.445 0.000 1.024 75 V CA -0.792 61.319 62.300 -0.315 0.000 0.861 75 V CB 0.922 32.633 31.823 -0.188 0.000 0.985 75 V HN 0.614 nan 8.190 nan 0.000 0.436 76 Y N 4.690 124.785 120.300 -0.342 0.000 2.402 76 Y HA 0.551 5.099 4.550 -0.002 0.000 0.332 76 Y C 0.388 176.217 175.900 -0.120 0.000 0.960 76 Y CA -0.706 57.235 58.100 -0.265 0.000 1.228 76 Y CB 1.242 39.466 38.460 -0.393 0.000 1.120 76 Y HN 0.436 nan 8.280 nan 0.000 0.491 77 M N 1.247 120.869 119.600 0.037 0.000 2.267 77 M HA 0.176 4.655 4.480 -0.002 0.000 0.303 77 M C 0.784 177.129 176.300 0.074 0.000 1.164 77 M CA -0.300 55.026 55.300 0.043 0.000 1.060 77 M CB 0.536 33.133 32.600 -0.004 0.000 1.455 77 M HN 0.720 nan 8.290 nan 0.000 0.483 78 E N -0.181 120.059 120.200 0.067 0.000 2.494 78 E HA -0.173 4.176 4.350 -0.002 0.000 0.249 78 E C -0.895 175.756 176.600 0.084 0.000 1.184 78 E CA 0.403 56.842 56.400 0.064 0.000 0.727 78 E CB -1.258 28.468 29.700 0.043 0.000 1.281 78 E HN 0.503 nan 8.360 nan 0.000 0.405 79 S N 1.215 116.990 115.700 0.125 0.000 2.532 79 S HA 0.280 4.749 4.470 -0.002 0.000 0.256 79 S C -2.174 172.512 174.600 0.144 0.000 1.298 79 S CA -1.054 57.236 58.200 0.149 0.000 1.166 79 S CB 1.424 64.769 63.200 0.243 0.000 1.022 79 S HN 0.058 nan 8.310 nan 0.000 0.480 80 P HA 0.167 nan 4.420 nan 0.000 0.276 80 P C -0.433 176.865 177.300 -0.003 0.000 1.235 80 P CA -0.256 62.876 63.100 0.054 0.000 0.772 80 P CB 0.838 32.559 31.700 0.037 0.000 0.871 81 V N 5.108 125.008 119.914 -0.023 0.000 2.488 81 V HA 0.049 4.168 4.120 -0.002 0.000 0.277 81 V C 1.567 177.640 176.094 -0.036 0.000 1.046 81 V CA 0.544 62.770 62.300 -0.124 0.000 0.986 81 V CB 0.449 32.189 31.823 -0.139 0.000 0.989 81 V HN 0.567 nan 8.190 nan 0.000 0.475 82 Q N 2.601 122.370 119.800 -0.053 0.000 2.317 82 Q HA 0.235 4.574 4.340 -0.002 0.000 0.220 82 Q C 0.260 176.260 176.000 -0.000 0.000 0.873 82 Q CA 0.236 56.032 55.803 -0.012 0.000 0.936 82 Q CB 1.155 29.884 28.738 -0.015 0.000 1.105 82 Q HN 0.880 nan 8.270 nan 0.000 0.520 83 S N -0.494 115.193 115.700 -0.022 0.000 2.558 83 S HA 0.514 4.983 4.470 -0.002 0.000 0.277 83 S C -1.344 173.222 174.600 -0.058 0.000 1.143 83 S CA -0.980 57.214 58.200 -0.010 0.000 0.865 83 S CB 1.314 64.506 63.200 -0.014 0.000 1.102 83 S HN 0.026 nan 8.310 nan 0.000 0.454 84 I N 2.003 122.524 120.570 -0.082 0.000 2.646 84 I HA 0.568 4.737 4.170 -0.002 0.000 0.299 84 I C -0.893 175.025 176.117 -0.333 0.000 1.036 84 I CA -0.339 60.812 61.300 -0.249 0.000 1.074 84 I CB 1.906 39.647 38.000 -0.432 0.000 1.258 84 I HN 0.880 nan 8.210 nan 0.000 0.430 85 D N 4.411 124.636 120.400 -0.292 0.000 2.461 85 D HA 0.243 4.882 4.640 -0.002 0.000 0.240 85 D C 0.259 176.443 176.300 -0.194 0.000 1.094 85 D CA -0.372 53.517 54.000 -0.186 0.000 0.868 85 D CB 0.734 41.475 40.800 -0.100 0.000 1.062 85 D HN 0.321 nan 8.370 nan 0.000 0.530 86 Y N 1.277 121.642 120.300 0.109 0.000 2.439 86 Y HA -0.049 4.500 4.550 -0.002 0.000 0.292 86 Y C 1.874 177.794 175.900 0.034 0.000 1.130 86 Y CA 0.476 58.650 58.100 0.124 0.000 1.254 86 Y CB 0.332 38.863 38.460 0.118 0.000 1.000 86 Y HN 0.332 nan 8.280 nan 0.000 0.554 87 D N -0.228 120.241 120.400 0.115 0.000 2.149 87 D HA -0.026 4.613 4.640 -0.002 0.000 0.206 87 D C 2.153 178.429 176.300 -0.040 0.000 0.967 87 D CA 1.247 55.272 54.000 0.041 0.000 0.848 87 D CB -0.242 40.580 40.800 0.038 0.000 0.998 87 D HN 0.320 nan 8.370 nan 0.000 0.474 88 A N 0.504 123.280 122.820 -0.072 0.000 2.123 88 A HA -0.034 4.285 4.320 -0.002 0.000 0.214 88 A C 0.657 178.099 177.584 -0.237 0.000 1.152 88 A CA 0.299 52.261 52.037 -0.125 0.000 0.728 88 A CB -0.189 18.747 19.000 -0.105 0.000 0.814 88 A HN 0.152 nan 8.150 nan 0.000 0.464 89 K N 0.371 120.584 120.400 -0.312 0.000 3.372 89 K HA -0.130 4.189 4.320 -0.002 0.000 0.272 89 K C -0.294 175.770 176.600 -0.895 0.000 1.037 89 K CA 0.857 56.659 56.287 -0.807 0.000 0.777 89 K CB -2.339 29.659 32.500 -0.837 0.000 1.347 89 K HN 0.819 nan 8.250 nan 0.000 0.460 90 T N -3.293 111.065 114.554 -0.327 0.000 2.864 90 T HA 0.754 5.102 4.350 -0.002 0.000 0.299 90 T C -0.174 174.561 174.700 0.058 0.000 1.166 90 T CA -0.395 61.652 62.100 -0.089 0.000 1.007 90 T CB 2.617 71.413 68.868 -0.120 0.000 1.219 90 T HN 0.342 nan 8.240 nan 0.000 0.506 91 V N -1.408 118.512 119.914 0.009 0.000 2.823 91 V HA 0.919 5.038 4.120 -0.002 0.000 0.312 91 V C -0.745 175.242 176.094 -0.179 0.000 1.072 91 V CA -0.697 61.533 62.300 -0.117 0.000 0.937 91 V CB 1.793 33.483 31.823 -0.221 0.000 1.013 91 V HN 1.125 nan 8.190 nan 0.000 0.430 92 T N 3.348 117.791 114.554 -0.186 0.000 2.812 92 T HA 0.870 5.219 4.350 -0.002 0.000 0.282 92 T C -0.052 174.527 174.700 -0.202 0.000 0.990 92 T CA 0.148 62.149 62.100 -0.164 0.000 0.960 92 T CB 1.309 70.117 68.868 -0.100 0.000 0.948 92 T HN 1.447 nan 8.240 nan 0.000 0.438 93 A N 2.492 125.183 122.820 -0.215 0.000 2.387 93 A HA 0.877 5.196 4.320 -0.002 0.000 0.303 93 A C -1.199 176.353 177.584 -0.054 0.000 1.145 93 A CA -0.787 51.124 52.037 -0.209 0.000 0.801 93 A CB 1.161 19.888 19.000 -0.456 0.000 1.342 93 A HN 0.691 nan 8.150 nan 0.000 0.440 94 L N 1.723 122.934 121.223 -0.020 0.000 2.287 94 L HA 0.533 4.872 4.340 -0.002 0.000 0.280 94 L C -1.019 175.875 176.870 0.039 0.000 1.055 94 L CA -0.033 54.818 54.840 0.017 0.000 0.863 94 L CB 0.686 42.753 42.059 0.014 0.000 1.245 94 L HN 0.344 nan 8.230 nan 0.000 0.432 95 V N 4.380 124.323 119.914 0.049 0.000 2.370 95 V HA 0.336 4.455 4.120 -0.002 0.000 0.283 95 V C -0.233 175.905 176.094 0.073 0.000 1.023 95 V CA -0.851 61.483 62.300 0.057 0.000 0.857 95 V CB 1.228 33.039 31.823 -0.019 0.000 0.985 95 V HN 0.746 nan 8.190 nan 0.000 0.443 96 D N 3.920 124.362 120.400 0.070 0.000 2.735 96 D HA -0.169 4.470 4.640 -0.002 0.000 0.235 96 D C 1.060 177.388 176.300 0.047 0.000 1.175 96 D CA 1.408 55.441 54.000 0.056 0.000 0.683 96 D CB -0.776 40.061 40.800 0.062 0.000 1.008 96 D HN 1.403 nan 8.370 nan 0.000 0.416 97 G N 0.729 109.553 108.800 0.039 0.000 2.220 97 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 97 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 97 G C -0.075 174.846 174.900 0.034 0.000 0.791 97 G CA 1.185 46.303 45.100 0.030 0.000 1.197 97 G HN 0.573 nan 8.290 nan 0.000 0.336 98 K N 0.649 121.072 120.400 0.038 0.000 2.707 98 K HA 0.015 4.334 4.320 -0.002 0.000 0.275 98 K C -0.207 176.421 176.600 0.047 0.000 1.060 98 K CA -0.778 55.533 56.287 0.041 0.000 0.969 98 K CB 0.756 33.288 32.500 0.054 0.000 1.379 98 K HN 0.425 nan 8.250 nan 0.000 0.409 99 N N 2.250 120.965 118.700 0.026 0.000 2.440 99 N HA -0.056 4.683 4.740 -0.002 0.000 0.265 99 N C -0.903 174.625 175.510 0.030 0.000 1.239 99 N CA 0.311 53.369 53.050 0.014 0.000 0.909 99 N CB 0.204 38.683 38.487 -0.013 0.000 1.066 99 N HN 0.338 nan 8.380 nan 0.000 0.474 100 H N 2.225 121.255 119.070 -0.068 0.000 2.551 100 H HA 0.348 4.902 4.556 -0.002 0.000 0.321 100 H C -1.056 174.208 175.328 -0.107 0.000 1.028 100 H CA -0.718 55.286 56.048 -0.074 0.000 1.215 100 H CB 0.637 30.343 29.762 -0.093 0.000 1.414 100 H HN 0.101 nan 8.280 nan 0.000 0.480 101 V N 5.053 124.710 119.914 -0.428 0.000 2.394 101 V HA 0.253 4.372 4.120 -0.002 0.000 0.282 101 V C -0.062 175.850 176.094 -0.303 0.000 1.031 101 V CA -0.569 61.564 62.300 -0.279 0.000 0.881 101 V CB 1.220 32.932 31.823 -0.185 0.000 0.982 101 V HN 0.790 nan 8.190 nan 0.000 0.451 102 E N 2.834 122.975 120.200 -0.098 0.000 2.234 102 E HA 0.563 4.912 4.350 -0.002 0.000 0.266 102 E C -0.156 176.477 176.600 0.054 0.000 0.877 102 E CA -0.442 55.993 56.400 0.058 0.000 0.758 102 E CB 1.793 31.675 29.700 0.303 0.000 1.170 102 E HN 0.852 nan 8.360 nan 0.000 0.415 103 T N 0.961 115.536 114.554 0.034 0.000 2.874 103 T HA 0.654 5.002 4.350 -0.002 0.000 0.281 103 T C -0.450 174.295 174.700 0.075 0.000 0.994 103 T CA -0.466 61.611 62.100 -0.038 0.000 1.015 103 T CB 0.564 69.380 68.868 -0.086 0.000 1.028 103 T HN 0.478 nan 8.240 nan 0.000 0.523 104 Y N -1.938 118.346 120.300 -0.027 0.000 2.624 104 Y HA 0.596 5.145 4.550 -0.002 0.000 0.334 104 Y C -0.522 175.365 175.900 -0.023 0.000 1.155 104 Y CA -1.335 56.755 58.100 -0.016 0.000 1.046 104 Y CB 0.684 39.128 38.460 -0.026 0.000 1.316 104 Y HN 0.485 nan 8.280 nan 0.000 0.457 105 D N 0.414 120.949 120.400 0.225 0.000 2.525 105 D HA 0.112 4.751 4.640 -0.002 0.000 0.248 105 D C -0.357 176.117 176.300 0.291 0.000 1.000 105 D CA 0.852 54.935 54.000 0.140 0.000 0.923 105 D CB 0.570 41.407 40.800 0.063 0.000 1.101 105 D HN 0.324 nan 8.370 nan 0.000 0.493 106 K N 0.922 121.489 120.400 0.278 0.000 2.324 106 K HA 0.485 4.804 4.320 -0.002 0.000 0.253 106 K C -0.889 175.716 176.600 0.008 0.000 0.932 106 K CA -0.881 55.519 56.287 0.189 0.000 0.799 106 K CB 2.870 35.435 32.500 0.108 0.000 1.154 106 K HN -0.049 nan 8.250 nan 0.000 0.425 107 L N 3.417 124.547 121.223 -0.154 0.000 2.376 107 L HA 0.552 4.891 4.340 -0.002 0.000 0.275 107 L C -1.245 175.452 176.870 -0.289 0.000 0.987 107 L CA -0.411 54.129 54.840 -0.501 0.000 0.828 107 L CB 1.093 42.545 42.059 -1.012 0.000 1.249 107 L HN 0.579 nan 8.230 nan 0.000 0.409 108 I N 5.627 126.020 120.570 -0.294 0.000 2.382 108 I HA 0.306 4.475 4.170 -0.002 0.000 0.285 108 I C -0.920 175.087 176.117 -0.183 0.000 1.007 108 I CA -0.345 60.871 61.300 -0.140 0.000 1.142 108 I CB 1.098 39.056 38.000 -0.070 0.000 1.289 108 I HN 0.469 nan 8.210 nan 0.000 0.453 109 F N 4.951 124.900 119.950 -0.002 0.000 2.445 109 F HA 0.408 4.933 4.527 -0.002 0.000 0.359 109 F C 0.932 176.810 175.800 0.130 0.000 1.101 109 F CA -0.099 57.933 58.000 0.053 0.000 1.177 109 F CB 1.264 40.269 39.000 0.008 0.000 1.110 109 F HN 0.543 nan 8.300 nan 0.000 0.522 110 A N 1.629 124.635 122.820 0.309 0.000 2.812 110 A HA 0.180 4.499 4.320 -0.002 0.000 0.294 110 A C 1.133 178.865 177.584 0.246 0.000 1.014 110 A CA -0.119 52.062 52.037 0.240 0.000 1.024 110 A CB -0.770 18.324 19.000 0.156 0.000 1.162 110 A HN 0.737 nan 8.150 nan 0.000 0.511 111 T N -3.209 111.538 114.554 0.321 0.000 3.160 111 T HA 0.372 4.721 4.350 -0.002 0.000 0.257 111 T C 1.501 176.326 174.700 0.208 0.000 1.147 111 T CA 1.040 63.302 62.100 0.270 0.000 1.064 111 T CB -0.436 68.620 68.868 0.313 0.000 0.949 111 T HN 1.785 nan 8.240 nan 0.000 0.526 112 G N 1.859 110.780 108.800 0.202 0.000 2.614 112 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.303 112 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.303 112 G C 0.163 175.156 174.900 0.156 0.000 1.270 112 G CA 0.871 46.071 45.100 0.166 0.000 0.988 112 G HN 1.615 nan 8.290 nan 0.000 0.551 113 S N -1.192 114.589 115.700 0.136 0.000 2.840 113 S HA 0.781 5.249 4.470 -0.002 0.000 0.307 113 S C -0.759 173.949 174.600 0.181 0.000 1.180 113 S CA 0.432 58.725 58.200 0.155 0.000 0.846 113 S CB 2.117 65.427 63.200 0.183 0.000 1.233 113 S HN 1.894 nan 8.310 nan 0.000 0.548 114 Q N -0.840 119.101 119.800 0.236 0.000 2.391 114 Q HA 0.593 4.932 4.340 -0.002 0.000 0.279 114 Q C -3.243 172.888 176.000 0.219 0.000 1.028 114 Q CA -2.299 53.631 55.803 0.212 0.000 0.836 114 Q CB 2.008 30.922 28.738 0.294 0.000 1.414 114 Q HN 0.457 nan 8.270 nan 0.000 0.397 115 P HA 0.044 nan 4.420 nan 0.000 0.266 115 P C -0.503 176.731 177.300 -0.110 0.000 1.195 115 P CA 0.264 63.241 63.100 -0.205 0.000 0.768 115 P CB 0.792 32.304 31.700 -0.314 0.000 0.838 116 I N 2.985 123.477 120.570 -0.129 0.000 2.395 116 I HA 0.128 4.297 4.170 -0.002 0.000 0.289 116 I C 0.733 176.875 176.117 0.042 0.000 1.023 116 I CA -0.865 60.419 61.300 -0.027 0.000 1.350 116 I CB 0.924 38.897 38.000 -0.045 0.000 1.409 116 I HN 0.210 nan 8.210 nan 0.000 0.507 117 L N 9.997 131.281 121.223 0.101 0.000 2.261 117 L HA 0.543 4.881 4.340 -0.002 0.000 0.289 117 L C -2.360 174.557 176.870 0.078 0.000 1.059 117 L CA -1.524 53.419 54.840 0.172 0.000 0.816 117 L CB 0.207 42.389 42.059 0.205 0.000 1.191 117 L HN 0.313 nan 8.230 nan 0.000 0.431 118 P HA 0.324 nan 4.420 nan 0.000 0.277 118 P C -2.602 174.710 177.300 0.020 0.000 1.240 118 P CA -1.217 61.891 63.100 0.012 0.000 0.798 118 P CB -0.031 31.660 31.700 -0.016 0.000 0.979 119 P HA 0.184 nan 4.420 nan 0.000 0.256 119 P C -0.771 176.534 177.300 0.009 0.000 1.688 119 P CA 0.635 63.744 63.100 0.014 0.000 1.162 119 P CB -0.152 31.554 31.700 0.009 0.000 1.870 120 I N 2.143 122.720 120.570 0.011 0.000 2.466 120 I HA 0.286 4.455 4.170 -0.002 0.000 0.289 120 I C 0.699 176.821 176.117 0.009 0.000 1.026 120 I CA -1.188 60.115 61.300 0.004 0.000 1.078 120 I CB 2.637 40.631 38.000 -0.010 0.000 1.249 120 I HN 0.057 nan 8.210 nan 0.000 0.429 121 K N 4.390 124.793 120.400 0.006 0.000 2.451 121 K HA 0.266 4.585 4.320 -0.002 0.000 0.280 121 K C 1.014 177.618 176.600 0.007 0.000 1.020 121 K CA 1.221 57.513 56.287 0.008 0.000 1.008 121 K CB 0.401 32.903 32.500 0.004 0.000 0.917 121 K HN 0.936 nan 8.250 nan 0.000 0.478 122 G N 2.029 110.838 108.800 0.014 0.000 2.213 122 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.236 122 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.236 122 G C -0.087 174.829 174.900 0.025 0.000 0.991 122 G CA 0.022 45.131 45.100 0.015 0.000 0.629 122 G HN 0.862 nan 8.290 nan 0.000 0.517 123 A N 0.361 123.200 122.820 0.032 0.000 2.280 123 A HA 0.731 5.050 4.320 -0.002 0.000 0.320 123 A C 0.029 177.681 177.584 0.113 0.000 1.366 123 A CA 0.002 52.074 52.037 0.058 0.000 0.938 123 A CB 0.798 19.812 19.000 0.022 0.000 1.157 123 A HN 0.247 nan 8.150 nan 0.000 0.536 124 E N 1.809 122.099 120.200 0.150 0.000 2.392 124 E HA 0.465 4.814 4.350 -0.002 0.000 0.279 124 E C -1.310 175.388 176.600 0.164 0.000 0.964 124 E CA -0.451 56.035 56.400 0.142 0.000 0.777 124 E CB 1.903 31.651 29.700 0.080 0.000 1.249 124 E HN 0.612 nan 8.360 nan 0.000 0.449 125 I N 1.906 122.537 120.570 0.102 0.000 2.428 125 I HA 0.266 4.435 4.170 -0.002 0.000 0.296 125 I C 0.623 176.747 176.117 0.013 0.000 0.985 125 I CA -0.696 60.622 61.300 0.030 0.000 1.260 125 I CB 1.027 38.978 38.000 -0.082 0.000 1.389 125 I HN 0.090 nan 8.210 nan 0.000 0.484 126 K N 4.079 124.481 120.400 0.004 0.000 2.402 126 K HA 0.036 4.355 4.320 -0.002 0.000 0.285 126 K C -0.032 176.553 176.600 -0.025 0.000 1.054 126 K CA -0.170 56.115 56.287 -0.003 0.000 1.001 126 K CB 0.310 32.808 32.500 -0.003 0.000 0.946 126 K HN 0.378 nan 8.250 nan 0.000 0.473 127 E N 1.321 121.512 120.200 -0.016 0.000 2.653 127 E HA -0.140 4.209 4.350 -0.002 0.000 0.264 127 E C 1.094 177.673 176.600 -0.035 0.000 0.949 127 E CA 1.870 58.256 56.400 -0.022 0.000 0.953 127 E CB 0.071 29.764 29.700 -0.012 0.000 0.925 127 E HN 0.730 nan 8.360 nan 0.000 0.475 128 G N 2.979 111.751 108.800 -0.045 0.000 2.245 128 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.264 128 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.264 128 G C 0.467 175.318 174.900 -0.081 0.000 0.985 128 G CA 0.572 45.640 45.100 -0.053 0.000 0.625 128 G HN 0.837 nan 8.290 nan 0.000 0.536 129 S N -0.179 115.461 115.700 -0.099 0.000 2.549 129 S HA 0.474 4.942 4.470 -0.002 0.000 0.286 129 S C 1.409 175.868 174.600 -0.235 0.000 1.314 129 S CA 0.088 58.204 58.200 -0.139 0.000 1.062 129 S CB 0.427 63.548 63.200 -0.133 0.000 0.865 129 S HN 0.489 nan 8.310 nan 0.000 0.498 130 L N 3.844 124.919 121.223 -0.246 0.000 2.808 130 L HA 0.345 4.684 4.340 -0.002 0.000 0.246 130 L C 0.852 177.427 176.870 -0.490 0.000 1.153 130 L CA 0.184 54.822 54.840 -0.338 0.000 0.956 130 L CB 0.051 42.003 42.059 -0.178 0.000 1.270 130 L HN 0.678 nan 8.230 nan 0.000 0.528 131 E N 0.147 120.093 120.200 -0.424 0.000 2.789 131 E HA 0.172 4.521 4.350 -0.002 0.000 0.208 131 E C -0.712 175.793 176.600 -0.158 0.000 0.988 131 E CA -0.462 55.774 56.400 -0.273 0.000 1.092 131 E CB 0.459 30.127 29.700 -0.054 0.000 1.066 131 E HN 0.156 nan 8.360 nan 0.000 0.465 132 F N 1.486 121.364 119.950 -0.121 0.000 2.773 132 F HA -0.260 4.265 4.527 -0.002 0.000 0.251 132 F C 0.426 176.100 175.800 -0.211 0.000 1.020 132 F CA 0.542 58.355 58.000 -0.311 0.000 0.924 132 F CB -1.463 37.287 39.000 -0.415 0.000 0.919 132 F HN 0.182 nan 8.300 nan 0.000 0.846 133 E N 1.473 121.656 120.200 -0.027 0.000 2.146 133 E HA 0.669 5.017 4.350 -0.002 0.000 0.282 133 E C 0.249 176.917 176.600 0.113 0.000 0.989 133 E CA -0.327 56.119 56.400 0.076 0.000 0.799 133 E CB 1.149 30.868 29.700 0.033 0.000 1.088 133 E HN 0.460 nan 8.360 nan 0.000 0.397 134 A N 2.917 125.895 122.820 0.263 0.000 2.425 134 A HA 0.091 4.410 4.320 -0.002 0.000 0.242 134 A C 1.278 178.946 177.584 0.139 0.000 1.077 134 A CA 0.275 52.484 52.037 0.287 0.000 0.781 134 A CB 0.467 19.661 19.000 0.323 0.000 1.020 134 A HN 0.849 nan 8.150 nan 0.000 0.494 135 T N -0.054 114.567 114.554 0.111 0.000 2.942 135 T HA 0.023 4.372 4.350 -0.002 0.000 0.265 135 T C 0.599 175.331 174.700 0.054 0.000 1.062 135 T CA 0.797 62.936 62.100 0.066 0.000 1.139 135 T CB -0.385 68.515 68.868 0.052 0.000 0.883 135 T HN 0.428 nan 8.240 nan 0.000 0.468 136 L N 2.521 123.779 121.223 0.059 0.000 2.290 136 L HA 0.483 4.822 4.340 -0.002 0.000 0.284 136 L C 0.018 176.908 176.870 0.032 0.000 1.078 136 L CA -0.791 54.071 54.840 0.036 0.000 0.815 136 L CB 0.894 42.967 42.059 0.024 0.000 1.162 136 L HN 0.173 nan 8.230 nan 0.000 0.435 137 E N 4.967 125.180 120.200 0.021 0.000 2.480 137 E HA 0.020 4.369 4.350 -0.002 0.000 0.258 137 E C 0.203 176.805 176.600 0.004 0.000 0.984 137 E CA 0.725 57.134 56.400 0.016 0.000 0.930 137 E CB 0.085 29.791 29.700 0.009 0.000 0.936 137 E HN 0.658 nan 8.360 nan 0.000 0.466 138 N N 1.834 120.537 118.700 0.004 0.000 2.925 138 N HA -0.205 4.534 4.740 -0.002 0.000 0.244 138 N C -1.039 174.451 175.510 -0.034 0.000 1.000 138 N CA 0.637 53.678 53.050 -0.015 0.000 0.895 138 N CB -1.379 37.091 38.487 -0.029 0.000 1.119 138 N HN 0.388 nan 8.380 nan 0.000 0.569 139 L N 2.231 123.443 121.223 -0.018 0.000 2.255 139 L HA 0.368 4.707 4.340 -0.002 0.000 0.289 139 L C -0.198 176.647 176.870 -0.043 0.000 1.046 139 L CA -0.060 54.743 54.840 -0.061 0.000 0.816 139 L CB 1.008 43.042 42.059 -0.041 0.000 1.197 139 L HN -0.035 nan 8.230 nan 0.000 0.427 140 Q N 4.589 124.325 119.800 -0.106 0.000 2.309 140 Q HA 0.463 4.802 4.340 -0.002 0.000 0.264 140 Q C -1.123 174.780 176.000 -0.162 0.000 1.008 140 Q CA -0.329 55.456 55.803 -0.029 0.000 0.853 140 Q CB 2.194 30.944 28.738 0.021 0.000 1.314 140 Q HN 0.515 nan 8.270 nan 0.000 0.448 141 F N -0.192 119.784 119.950 0.043 0.000 2.497 141 F HA 0.547 5.073 4.527 -0.002 0.000 0.331 141 F C 0.122 175.943 175.800 0.036 0.000 1.060 141 F CA -0.962 57.049 58.000 0.018 0.000 0.989 141 F CB 1.505 40.528 39.000 0.038 0.000 1.245 141 F HN 0.105 nan 8.300 nan 0.000 0.486 142 V N 1.833 121.872 119.914 0.209 0.000 2.444 142 V HA 0.515 4.634 4.120 -0.002 0.000 0.294 142 V C -0.110 176.158 176.094 0.289 0.000 1.022 142 V CA -0.357 62.067 62.300 0.208 0.000 0.850 142 V CB 1.442 33.362 31.823 0.161 0.000 0.992 142 V HN 0.839 nan 8.190 nan 0.000 0.426 143 K N 4.268 124.839 120.400 0.285 0.000 3.040 143 K HA 0.283 4.601 4.320 -0.002 0.000 0.238 143 K C -0.460 176.325 176.600 0.307 0.000 2.517 143 K CA 0.244 56.698 56.287 0.278 0.000 1.524 143 K CB -0.381 32.186 32.500 0.111 0.000 2.779 143 K HN 0.426 nan 8.250 nan 0.000 0.490 144 L N 1.211 122.614 121.223 0.300 0.000 2.416 144 L HA 0.415 4.754 4.340 -0.002 0.000 0.263 144 L C 1.110 178.030 176.870 0.083 0.000 1.065 144 L CA -0.616 54.384 54.840 0.267 0.000 0.798 144 L CB 0.213 42.426 42.059 0.257 0.000 1.267 144 L HN 0.269 nan 8.230 nan 0.000 0.467 145 Y N 0.537 120.667 120.300 -0.283 0.000 2.242 145 Y HA -0.230 4.319 4.550 -0.002 0.000 0.291 145 Y C 2.295 178.067 175.900 -0.212 0.000 1.137 145 Y CA 1.595 59.205 58.100 -0.816 0.000 1.181 145 Y CB -0.072 37.980 38.460 -0.680 0.000 0.989 145 Y HN 0.586 nan 8.280 nan 0.000 0.527 146 Q N 0.686 120.366 119.800 -0.200 0.000 2.061 146 Q HA -0.211 4.127 4.340 -0.002 0.000 0.204 146 Q C 1.901 177.812 176.000 -0.148 0.000 0.984 146 Q CA 2.395 58.094 55.803 -0.174 0.000 0.846 146 Q CB -0.524 28.221 28.738 0.013 0.000 0.902 146 Q HN 0.661 nan 8.270 nan 0.000 0.421 147 N N -0.601 118.083 118.700 -0.026 0.000 2.149 147 N HA -0.172 4.567 4.740 -0.002 0.000 0.188 147 N C 1.650 177.138 175.510 -0.036 0.000 1.019 147 N CA 1.147 54.222 53.050 0.043 0.000 0.857 147 N CB -0.192 38.393 38.487 0.163 0.000 0.997 147 N HN 0.089 nan 8.380 nan 0.000 0.426 148 S N 0.344 115.984 115.700 -0.100 0.000 2.355 148 S HA -0.012 4.457 4.470 -0.002 0.000 0.222 148 S C 2.039 176.419 174.600 -0.368 0.000 1.031 148 S CA 1.049 59.176 58.200 -0.122 0.000 0.993 148 S CB -0.329 62.923 63.200 0.086 0.000 0.859 148 S HN 0.398 nan 8.310 nan 0.000 0.453 149 A N 1.164 123.715 122.820 -0.450 0.000 1.933 149 A HA -0.140 4.178 4.320 -0.002 0.000 0.218 149 A C 1.899 179.309 177.584 -0.290 0.000 1.175 149 A CA 2.141 53.915 52.037 -0.437 0.000 0.628 149 A CB -1.180 17.599 19.000 -0.368 0.000 0.814 149 A HN 0.651 nan 8.150 nan 0.000 0.444 150 D N -0.155 120.128 120.400 -0.195 0.000 2.116 150 D HA -0.144 4.495 4.640 -0.002 0.000 0.193 150 D C 1.856 178.095 176.300 -0.102 0.000 0.998 150 D CA 1.807 55.747 54.000 -0.100 0.000 0.836 150 D CB -0.252 40.526 40.800 -0.036 0.000 0.951 150 D HN 0.169 nan 8.370 nan 0.000 0.449 151 V N 0.921 120.764 119.914 -0.119 0.000 2.295 151 V HA -0.210 3.908 4.120 -0.002 0.000 0.246 151 V C 2.583 178.580 176.094 -0.161 0.000 1.049 151 V CA 1.052 63.302 62.300 -0.083 0.000 1.024 151 V CB -0.377 31.424 31.823 -0.038 0.000 0.648 151 V HN 0.288 nan 8.190 nan 0.000 0.447 152 I N 0.696 121.053 120.570 -0.354 0.000 2.163 152 I HA -0.270 3.899 4.170 -0.002 0.000 0.243 152 I C 2.695 178.678 176.117 -0.223 0.000 1.085 152 I CA 2.133 63.171 61.300 -0.438 0.000 1.347 152 I CB -1.614 35.857 38.000 -0.881 0.000 1.044 152 I HN 0.330 nan 8.210 nan 0.000 0.408 153 A N 0.800 123.518 122.820 -0.170 0.000 1.858 153 A HA -0.220 4.099 4.320 -0.002 0.000 0.216 153 A C 2.392 179.947 177.584 -0.049 0.000 1.190 153 A CA 1.649 53.639 52.037 -0.078 0.000 0.617 153 A CB -0.591 18.377 19.000 -0.053 0.000 0.827 153 A HN 0.328 nan 8.150 nan 0.000 0.443 154 K N -0.398 119.974 120.400 -0.045 0.000 2.103 154 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 154 K C 1.719 178.312 176.600 -0.012 0.000 1.048 154 K CA 1.356 57.630 56.287 -0.021 0.000 0.930 154 K CB -0.415 32.078 32.500 -0.012 0.000 0.716 154 K HN 0.460 nan 8.250 nan 0.000 0.444 155 L N 1.257 122.471 121.223 -0.015 0.000 2.450 155 L HA -0.153 4.186 4.340 -0.002 0.000 0.224 155 L C 1.491 178.360 176.870 -0.001 0.000 1.149 155 L CA 0.669 55.514 54.840 0.008 0.000 0.816 155 L CB -0.253 41.812 42.059 0.010 0.000 0.932 155 L HN 0.157 nan 8.230 nan 0.000 0.449 156 E N -0.320 119.872 120.200 -0.013 0.000 2.516 156 E HA -0.047 4.302 4.350 -0.002 0.000 0.199 156 E C 0.366 176.968 176.600 0.004 0.000 1.069 156 E CA 0.138 56.537 56.400 -0.002 0.000 0.876 156 E CB -0.515 29.184 29.700 -0.002 0.000 0.843 156 E HN 0.282 nan 8.360 nan 0.000 0.530 157 N N 1.577 120.278 118.700 0.002 0.000 2.439 157 N HA 0.032 4.771 4.740 -0.002 0.000 0.249 157 N C 0.388 175.900 175.510 0.005 0.000 1.003 157 N CA -0.087 52.965 53.050 0.003 0.000 0.942 157 N CB 0.718 39.204 38.487 -0.001 0.000 1.115 157 N HN -0.178 nan 8.380 nan 0.000 0.505 158 K N 1.871 122.275 120.400 0.006 0.000 2.574 158 K HA -0.069 4.250 4.320 -0.002 0.000 0.193 158 K C -0.096 176.505 176.600 0.003 0.000 1.035 158 K CA 0.783 57.074 56.287 0.007 0.000 0.982 158 K CB 0.358 32.863 32.500 0.008 0.000 0.795 158 K HN 0.512 nan 8.250 nan 0.000 0.491 159 D N 0.267 120.666 120.400 -0.000 0.000 2.333 159 D HA -0.010 4.629 4.640 -0.002 0.000 0.208 159 D C 0.064 176.357 176.300 -0.010 0.000 0.984 159 D CA 0.504 54.502 54.000 -0.005 0.000 0.873 159 D CB 0.300 41.097 40.800 -0.006 0.000 0.935 159 D HN 0.003 nan 8.370 nan 0.000 0.521 160 I N 1.557 122.121 120.570 -0.009 0.000 2.278 160 I HA 0.093 4.262 4.170 -0.002 0.000 0.296 160 I C 1.043 177.151 176.117 -0.014 0.000 1.121 160 I CA 0.379 61.667 61.300 -0.019 0.000 1.267 160 I CB 0.551 38.543 38.000 -0.013 0.000 1.447 160 I HN -0.083 nan 8.210 nan 0.000 0.509 161 K N 4.750 125.136 120.400 -0.023 0.000 2.399 161 K HA 0.263 4.582 4.320 -0.002 0.000 0.196 161 K C 0.364 176.945 176.600 -0.032 0.000 1.117 161 K CA 0.065 56.343 56.287 -0.015 0.000 0.965 161 K CB 0.827 33.321 32.500 -0.010 0.000 0.983 161 K HN 0.365 nan 8.250 nan 0.000 0.531 162 R N 1.399 121.865 120.500 -0.056 0.000 2.480 162 R HA 0.416 4.755 4.340 -0.002 0.000 0.306 162 R C -1.237 174.974 176.300 -0.148 0.000 0.958 162 R CA -0.514 55.537 56.100 -0.081 0.000 0.861 162 R CB 2.430 32.697 30.300 -0.055 0.000 1.171 162 R HN -0.175 nan 8.270 nan 0.000 0.445 163 V N 1.838 121.620 119.914 -0.220 0.000 2.555 163 V HA 0.673 4.792 4.120 -0.002 0.000 0.302 163 V C -0.268 175.635 176.094 -0.318 0.000 1.038 163 V CA -0.899 61.173 62.300 -0.379 0.000 0.887 163 V CB 1.840 33.185 31.823 -0.797 0.000 0.991 163 V HN 0.893 nan 8.190 nan 0.000 0.434 164 A N 4.069 126.713 122.820 -0.293 0.000 2.318 164 A HA 0.833 5.152 4.320 -0.002 0.000 0.324 164 A C -0.810 176.640 177.584 -0.225 0.000 1.170 164 A CA -0.529 51.367 52.037 -0.234 0.000 0.810 164 A CB 1.406 20.300 19.000 -0.177 0.000 1.198 164 A HN 0.676 nan 8.150 nan 0.000 0.484 165 V N 3.490 123.304 119.914 -0.166 0.000 2.357 165 V HA 0.322 4.441 4.120 -0.002 0.000 0.284 165 V C -0.264 175.785 176.094 -0.075 0.000 1.018 165 V CA -0.484 61.757 62.300 -0.098 0.000 0.841 165 V CB 1.439 33.253 31.823 -0.014 0.000 0.991 165 V HN 0.613 nan 8.190 nan 0.000 0.437 166 V N 4.289 124.153 119.914 -0.083 0.000 2.333 166 V HA 0.864 4.982 4.120 -0.002 0.000 0.274 166 V C 0.614 176.673 176.094 -0.059 0.000 1.028 166 V CA 0.280 62.539 62.300 -0.068 0.000 0.851 166 V CB 0.682 32.451 31.823 -0.090 0.000 1.000 166 V HN 1.241 nan 8.190 nan 0.000 0.456 167 G N 4.088 112.874 108.800 -0.023 0.000 3.400 167 G HA2 0.303 4.261 3.960 -0.002 0.000 0.679 167 G HA3 0.303 4.261 3.960 -0.002 0.000 0.679 167 G C -0.159 174.740 174.900 -0.003 0.000 1.239 167 G CA -0.276 44.807 45.100 -0.029 0.000 1.049 167 G HN 1.310 nan 8.290 nan 0.000 0.539 168 A N 1.620 124.447 122.820 0.011 0.000 2.577 168 A HA 0.751 5.069 4.320 -0.002 0.000 0.280 168 A C 1.528 179.110 177.584 -0.004 0.000 1.331 168 A CA 1.180 53.235 52.037 0.031 0.000 0.935 168 A CB -0.198 18.827 19.000 0.042 0.000 1.082 168 A HN 2.066 nan 8.150 nan 0.000 0.525 169 G N -1.035 107.753 108.800 -0.020 0.000 2.525 169 G HA2 0.243 4.202 3.960 -0.002 0.000 0.276 169 G HA3 0.243 4.202 3.960 -0.002 0.000 0.276 169 G C 0.755 175.649 174.900 -0.010 0.000 1.388 169 G CA 0.215 45.316 45.100 0.002 0.000 1.050 169 G HN 0.694 nan 8.290 nan 0.000 0.520 170 Y N -1.257 119.031 120.300 -0.020 0.000 2.274 170 Y HA 0.003 4.551 4.550 -0.002 0.000 0.290 170 Y C 2.321 178.207 175.900 -0.024 0.000 1.145 170 Y CA 1.190 59.262 58.100 -0.047 0.000 1.203 170 Y CB -0.430 37.965 38.460 -0.109 0.000 0.984 170 Y HN 0.208 nan 8.280 nan 0.000 0.533 171 I N 1.109 121.288 120.570 -0.651 0.000 2.202 171 I HA -0.182 3.986 4.170 -0.002 0.000 0.242 171 I C 2.777 178.820 176.117 -0.124 0.000 1.091 171 I CA 1.532 62.601 61.300 -0.385 0.000 1.368 171 I CB -0.925 36.838 38.000 -0.395 0.000 1.058 171 I HN 0.471 nan 8.210 nan 0.000 0.410 172 G N 0.356 109.095 108.800 -0.101 0.000 2.408 172 G HA2 -0.161 3.798 3.960 -0.002 0.000 0.217 172 G HA3 -0.161 3.798 3.960 -0.002 0.000 0.217 172 G C 1.723 176.632 174.900 0.015 0.000 1.150 172 G CA 0.670 45.757 45.100 -0.021 0.000 0.776 172 G HN 0.221 nan 8.290 nan 0.000 0.542 173 V N 0.941 120.861 119.914 0.010 0.000 2.295 173 V HA -0.201 3.918 4.120 -0.002 0.000 0.246 173 V C 2.717 178.794 176.094 -0.027 0.000 1.049 173 V CA 2.314 64.624 62.300 0.016 0.000 1.024 173 V CB -0.520 31.315 31.823 0.020 0.000 0.648 173 V HN 0.503 nan 8.190 nan 0.000 0.447 174 E N -0.008 120.177 120.200 -0.026 0.000 2.106 174 E HA -0.171 4.178 4.350 -0.002 0.000 0.192 174 E C 2.214 178.770 176.600 -0.074 0.000 0.984 174 E CA 1.144 57.507 56.400 -0.062 0.000 0.806 174 E CB -0.205 29.492 29.700 -0.007 0.000 0.750 174 E HN 0.507 nan 8.360 nan 0.000 0.458 175 L N 0.628 121.836 121.223 -0.025 0.000 2.141 175 L HA -0.116 4.223 4.340 -0.002 0.000 0.209 175 L C 2.579 179.518 176.870 0.115 0.000 1.094 175 L CA 0.731 55.565 54.840 -0.011 0.000 0.763 175 L CB -0.434 41.686 42.059 0.103 0.000 0.908 175 L HN 0.137 nan 8.230 nan 0.000 0.437 176 A N 0.171 123.060 122.820 0.115 0.000 1.877 176 A HA -0.259 4.060 4.320 -0.002 0.000 0.216 176 A C 2.292 179.937 177.584 0.101 0.000 1.186 176 A CA 1.862 53.988 52.037 0.149 0.000 0.620 176 A CB -0.506 18.545 19.000 0.084 0.000 0.822 176 A HN 0.489 nan 8.150 nan 0.000 0.443 177 E N 0.036 120.205 120.200 -0.053 0.000 2.077 177 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 177 E C 2.101 178.640 176.600 -0.101 0.000 0.989 177 E CA 1.114 57.387 56.400 -0.211 0.000 0.800 177 E CB -0.310 28.998 29.700 -0.653 0.000 0.746 177 E HN 0.492 nan 8.360 nan 0.000 0.452 178 A N 0.592 123.329 122.820 -0.139 0.000 1.883 178 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 178 A C 1.986 179.469 177.584 -0.170 0.000 1.186 178 A CA 1.568 53.489 52.037 -0.193 0.000 0.624 178 A CB -1.082 17.721 19.000 -0.329 0.000 0.822 178 A HN 0.415 nan 8.150 nan 0.000 0.444 179 F N -0.513 119.433 119.950 -0.006 0.000 2.186 179 F HA -0.178 4.348 4.527 -0.002 0.000 0.299 179 F C 2.764 178.580 175.800 0.027 0.000 1.090 179 F CA 1.517 59.516 58.000 -0.002 0.000 1.307 179 F CB -0.090 38.899 39.000 -0.017 0.000 1.019 179 F HN 0.248 nan 8.300 nan 0.000 0.489 180 Q N 1.182 121.123 119.800 0.236 0.000 2.079 180 Q HA -0.170 4.169 4.340 -0.002 0.000 0.200 180 Q C 2.230 178.338 176.000 0.179 0.000 0.974 180 Q CA 1.529 57.454 55.803 0.204 0.000 0.840 180 Q CB -0.238 28.663 28.738 0.272 0.000 0.898 180 Q HN 0.371 nan 8.270 nan 0.000 0.430 181 R N 0.179 120.783 120.500 0.174 0.000 2.120 181 R HA -0.126 4.213 4.340 -0.002 0.000 0.234 181 R C 2.173 178.528 176.300 0.093 0.000 1.123 181 R CA 1.379 57.566 56.100 0.146 0.000 0.975 181 R CB -0.120 30.247 30.300 0.112 0.000 0.866 181 R HN -0.019 nan 8.270 nan 0.000 0.446 182 K N -0.214 120.230 120.400 0.073 0.000 2.439 182 K HA -0.044 4.275 4.320 -0.002 0.000 0.197 182 K C 0.739 177.384 176.600 0.075 0.000 1.041 182 K CA 1.083 57.406 56.287 0.060 0.000 0.970 182 K CB 0.162 32.690 32.500 0.047 0.000 0.773 182 K HN 0.332 nan 8.250 nan 0.000 0.479 183 G N 0.166 109.020 108.800 0.090 0.000 2.144 183 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.218 183 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.218 183 G C -0.384 174.558 174.900 0.069 0.000 0.988 183 G CA 0.042 45.185 45.100 0.072 0.000 0.659 183 G HN 0.134 nan 8.290 nan 0.000 0.522 184 K N 0.433 120.891 120.400 0.097 0.000 2.109 184 K HA 0.580 4.899 4.320 -0.002 0.000 0.243 184 K C 0.223 176.852 176.600 0.048 0.000 1.006 184 K CA -0.643 55.686 56.287 0.070 0.000 0.917 184 K CB 0.755 33.310 32.500 0.092 0.000 1.081 184 K HN 0.162 nan 8.250 nan 0.000 0.468 185 E N 1.281 121.484 120.200 0.006 0.000 2.200 185 E HA 0.250 4.599 4.350 -0.002 0.000 0.283 185 E C -0.654 175.921 176.600 -0.042 0.000 1.015 185 E CA -0.514 55.879 56.400 -0.011 0.000 0.819 185 E CB 1.289 30.975 29.700 -0.022 0.000 1.081 185 E HN 0.141 nan 8.360 nan 0.000 0.397 186 V N 3.085 122.979 119.914 -0.032 0.000 2.604 186 V HA 0.391 4.510 4.120 -0.002 0.000 0.305 186 V C -0.354 175.672 176.094 -0.113 0.000 1.043 186 V CA -0.931 61.329 62.300 -0.067 0.000 0.888 186 V CB 2.244 34.076 31.823 0.014 0.000 0.995 186 V HN 0.390 nan 8.190 nan 0.000 0.429 187 V N 6.398 126.202 119.914 -0.184 0.000 2.443 187 V HA 0.606 4.725 4.120 -0.002 0.000 0.293 187 V C -1.079 174.870 176.094 -0.241 0.000 1.021 187 V CA -0.621 61.513 62.300 -0.277 0.000 0.848 187 V CB 1.571 33.107 31.823 -0.478 0.000 0.998 187 V HN 0.744 nan 8.190 nan 0.000 0.424 188 L N 8.490 129.594 121.223 -0.199 0.000 2.257 188 L HA 0.659 4.998 4.340 -0.002 0.000 0.290 188 L C -0.492 176.323 176.870 -0.091 0.000 1.044 188 L CA 0.286 55.067 54.840 -0.098 0.000 0.810 188 L CB 0.969 43.022 42.059 -0.009 0.000 1.193 188 L HN 0.612 nan 8.230 nan 0.000 0.425 189 I N 4.750 125.301 120.570 -0.032 0.000 2.441 189 I HA 0.496 4.665 4.170 -0.002 0.000 0.295 189 I C -0.707 175.481 176.117 0.118 0.000 0.994 189 I CA -0.515 60.800 61.300 0.026 0.000 1.144 189 I CB 1.847 39.827 38.000 -0.033 0.000 1.314 189 I HN 0.524 nan 8.210 nan 0.000 0.445 190 D N 3.788 124.306 120.400 0.197 0.000 2.837 190 D HA 0.097 4.736 4.640 -0.002 0.000 0.220 190 D C 0.122 176.484 176.300 0.103 0.000 1.236 190 D CA -0.436 53.639 54.000 0.125 0.000 0.838 190 D CB 3.251 44.100 40.800 0.083 0.000 1.647 190 D HN 0.305 nan 8.370 nan 0.000 0.486 191 V N 2.964 122.906 119.914 0.047 0.000 2.594 191 V HA -0.087 4.032 4.120 -0.002 0.000 0.253 191 V C 1.037 177.148 176.094 0.028 0.000 1.069 191 V CA 1.787 64.110 62.300 0.039 0.000 1.082 191 V CB 0.014 31.849 31.823 0.019 0.000 0.680 191 V HN 0.450 nan 8.190 nan 0.000 0.469 192 V N -1.621 118.288 119.914 -0.009 0.000 2.953 192 V HA 0.348 4.467 4.120 -0.002 0.000 0.304 192 V C 1.062 177.113 176.094 -0.072 0.000 1.073 192 V CA -0.185 62.088 62.300 -0.045 0.000 1.064 192 V CB 0.994 32.768 31.823 -0.082 0.000 1.047 192 V HN 0.348 nan 8.190 nan 0.000 0.478 193 D N 0.890 121.258 120.400 -0.053 0.000 2.378 193 D HA 0.097 4.736 4.640 -0.002 0.000 0.227 193 D C 0.701 176.918 176.300 -0.139 0.000 1.012 193 D CA 1.110 55.105 54.000 -0.008 0.000 0.905 193 D CB 0.410 41.225 40.800 0.025 0.000 0.895 193 D HN 0.795 nan 8.370 nan 0.000 0.532 194 T N -1.045 113.217 114.554 -0.486 0.000 2.718 194 T HA 0.301 4.650 4.350 -0.002 0.000 0.306 194 T C -0.982 173.166 174.700 -0.919 0.000 1.485 194 T CA -0.792 60.850 62.100 -0.763 0.000 0.997 194 T CB 0.872 69.599 68.868 -0.236 0.000 1.504 194 T HN 0.217 nan 8.240 nan 0.000 0.497 195 C N 1.717 120.609 119.300 -0.680 0.000 2.325 195 C HA 0.769 5.228 4.460 -0.002 0.000 0.370 195 C C 1.452 176.386 174.990 -0.093 0.000 1.217 195 C CA -0.878 57.942 59.018 -0.330 0.000 2.254 195 C CB -1.172 26.518 27.740 -0.084 0.000 2.282 195 C HN 1.164 nan 8.230 nan 0.000 0.564 196 L N -0.789 120.445 121.223 0.018 0.000 3.858 196 L HA -0.311 4.027 4.340 -0.002 0.000 0.425 196 L C 1.968 178.968 176.870 0.217 0.000 1.177 196 L CA 0.522 55.467 54.840 0.176 0.000 0.943 196 L CB -2.062 40.123 42.059 0.211 0.000 1.861 196 L HN 1.043 nan 8.230 nan 0.000 0.985 197 A N 0.302 123.178 122.820 0.093 0.000 1.986 197 A HA -0.080 4.238 4.320 -0.002 0.000 0.220 197 A C 2.150 179.783 177.584 0.082 0.000 1.171 197 A CA 2.102 54.176 52.037 0.061 0.000 0.640 197 A CB -0.498 18.497 19.000 -0.008 0.000 0.811 197 A HN 0.667 nan 8.150 nan 0.000 0.451 198 G N -3.592 105.299 108.800 0.152 0.000 2.920 198 G HA2 0.195 4.153 3.960 -0.002 0.000 0.208 198 G HA3 0.195 4.153 3.960 -0.002 0.000 0.208 198 G C 0.874 175.602 174.900 -0.287 0.000 1.159 198 G CA 0.798 45.890 45.100 -0.012 0.000 0.784 198 G HN 0.569 nan 8.290 nan 0.000 0.535 199 Y N -2.123 118.170 120.300 -0.013 0.000 2.437 199 Y HA 0.397 4.945 4.550 -0.002 0.000 0.266 199 Y C -0.286 175.305 175.900 -0.515 0.000 1.077 199 Y CA -0.896 57.070 58.100 -0.223 0.000 1.235 199 Y CB 0.752 39.092 38.460 -0.200 0.000 1.303 199 Y HN 0.054 nan 8.280 nan 0.000 0.536 200 Y N 0.250 120.612 120.300 0.104 0.000 2.512 200 Y HA 0.386 4.935 4.550 -0.002 0.000 0.348 200 Y C -0.143 175.761 175.900 0.007 0.000 0.990 200 Y CA -2.014 56.110 58.100 0.040 0.000 1.033 200 Y CB 1.015 39.498 38.460 0.038 0.000 1.259 200 Y HN -0.189 nan 8.280 nan 0.000 0.461 201 D N 0.492 120.967 120.400 0.125 0.000 2.358 201 D HA 0.092 4.731 4.640 -0.002 0.000 0.244 201 D C 1.183 177.526 176.300 0.072 0.000 1.163 201 D CA -0.129 53.909 54.000 0.063 0.000 0.945 201 D CB 1.009 41.825 40.800 0.027 0.000 1.152 201 D HN 0.534 nan 8.370 nan 0.000 0.451 202 R N 0.698 121.222 120.500 0.039 0.000 2.154 202 R HA -0.167 4.172 4.340 -0.002 0.000 0.248 202 R C 1.120 177.439 176.300 0.032 0.000 1.155 202 R CA 1.583 57.702 56.100 0.031 0.000 0.979 202 R CB -0.145 30.167 30.300 0.019 0.000 0.869 202 R HN 0.400 nan 8.270 nan 0.000 0.452 203 D N -0.238 120.181 120.400 0.032 0.000 2.097 203 D HA -0.151 4.487 4.640 -0.002 0.000 0.195 203 D C 1.819 178.132 176.300 0.022 0.000 0.989 203 D CA 1.472 55.486 54.000 0.024 0.000 0.827 203 D CB -0.069 40.743 40.800 0.020 0.000 0.966 203 D HN 0.300 nan 8.370 nan 0.000 0.456 204 L N 0.707 121.953 121.223 0.037 0.000 2.131 204 L HA -0.077 4.262 4.340 -0.002 0.000 0.206 204 L C 2.708 179.562 176.870 -0.026 0.000 1.087 204 L CA 1.344 56.189 54.840 0.009 0.000 0.767 204 L CB -0.791 41.302 42.059 0.057 0.000 0.917 204 L HN 0.108 nan 8.230 nan 0.000 0.441 205 T N -3.890 110.674 114.554 0.017 0.000 2.821 205 T HA -0.155 4.193 4.350 -0.002 0.000 0.267 205 T C 1.494 176.207 174.700 0.021 0.000 1.046 205 T CA 1.203 63.305 62.100 0.003 0.000 1.139 205 T CB -0.289 68.592 68.868 0.021 0.000 0.871 205 T HN 0.136 nan 8.240 nan 0.000 0.454 206 D N 1.162 121.582 120.400 0.032 0.000 2.117 206 D HA -0.012 4.626 4.640 -0.002 0.000 0.197 206 D C 1.986 178.311 176.300 0.041 0.000 0.987 206 D CA 0.719 54.749 54.000 0.051 0.000 0.829 206 D CB -0.496 40.328 40.800 0.040 0.000 0.961 206 D HN 0.321 nan 8.370 nan 0.000 0.460 207 L N 0.089 121.321 121.223 0.014 0.000 2.046 207 L HA -0.118 4.221 4.340 -0.002 0.000 0.208 207 L C 2.106 178.975 176.870 -0.002 0.000 1.077 207 L CA 1.530 56.371 54.840 0.001 0.000 0.747 207 L CB -0.541 41.506 42.059 -0.020 0.000 0.896 207 L HN -0.041 nan 8.230 nan 0.000 0.432 208 M N -0.166 119.420 119.600 -0.023 0.000 2.117 208 M HA -0.049 4.430 4.480 -0.002 0.000 0.262 208 M C 2.197 178.524 176.300 0.045 0.000 1.065 208 M CA 2.021 57.304 55.300 -0.028 0.000 1.114 208 M CB -0.848 31.702 32.600 -0.084 0.000 1.361 208 M HN 0.311 nan 8.290 nan 0.000 0.408 209 A N -0.486 122.390 122.820 0.093 0.000 1.902 209 A HA -0.195 4.124 4.320 -0.002 0.000 0.217 209 A C 2.191 179.837 177.584 0.103 0.000 1.181 209 A CA 2.128 54.267 52.037 0.169 0.000 0.623 209 A CB -0.743 18.426 19.000 0.282 0.000 0.818 209 A HN 0.490 nan 8.150 nan 0.000 0.443 210 K N 0.480 120.925 120.400 0.075 0.000 2.057 210 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 210 K C 1.882 178.525 176.600 0.072 0.000 1.049 210 K CA 1.774 58.094 56.287 0.055 0.000 0.931 210 K CB -0.426 32.098 32.500 0.039 0.000 0.714 210 K HN 0.496 nan 8.250 nan 0.000 0.440 211 N N 0.164 118.910 118.700 0.077 0.000 2.043 211 N HA -0.165 4.574 4.740 -0.002 0.000 0.193 211 N C 1.617 177.231 175.510 0.174 0.000 1.037 211 N CA 2.185 55.300 53.050 0.109 0.000 0.851 211 N CB -0.135 38.381 38.487 0.048 0.000 1.027 211 N HN 0.242 nan 8.380 nan 0.000 0.422 212 M N 0.098 119.789 119.600 0.151 0.000 2.086 212 M HA -0.127 4.351 4.480 -0.002 0.000 0.261 212 M C 2.111 178.498 176.300 0.146 0.000 1.067 212 M CA 1.469 56.888 55.300 0.198 0.000 1.116 212 M CB -0.404 32.282 32.600 0.144 0.000 1.348 212 M HN 0.284 nan 8.290 nan 0.000 0.407 213 E N 0.427 120.674 120.200 0.078 0.000 2.085 213 E HA -0.201 4.148 4.350 -0.002 0.000 0.194 213 E C 1.432 178.044 176.600 0.019 0.000 0.994 213 E CA 1.116 57.531 56.400 0.024 0.000 0.801 213 E CB -0.034 29.663 29.700 -0.004 0.000 0.743 213 E HN 0.530 nan 8.360 nan 0.000 0.453 214 E N -0.490 119.736 120.200 0.045 0.000 2.526 214 E HA -0.108 4.241 4.350 -0.002 0.000 0.198 214 E C 0.341 176.817 176.600 -0.208 0.000 1.091 214 E CA 0.325 56.698 56.400 -0.045 0.000 0.880 214 E CB 0.069 29.749 29.700 -0.033 0.000 0.873 214 E HN 0.328 nan 8.360 nan 0.000 0.527 215 H N -1.572 117.386 119.070 -0.187 0.000 2.785 215 H HA 0.224 4.779 4.556 -0.002 0.000 0.268 215 H C 0.998 176.230 175.328 -0.160 0.000 1.153 215 H CA 0.421 56.281 56.048 -0.314 0.000 1.111 215 H CB 1.411 30.689 29.762 -0.807 0.000 1.633 215 H HN 0.229 nan 8.280 nan 0.000 0.576 216 G N 0.566 109.354 108.800 -0.019 0.000 2.194 216 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.236 216 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.236 216 G C 0.231 175.140 174.900 0.016 0.000 0.987 216 G CA -0.066 45.030 45.100 -0.007 0.000 0.635 216 G HN 0.297 nan 8.290 nan 0.000 0.520 217 I N 1.737 122.336 120.570 0.048 0.000 2.496 217 I HA 0.246 4.414 4.170 -0.002 0.000 0.285 217 I C 0.846 176.935 176.117 -0.046 0.000 1.080 217 I CA -0.173 61.142 61.300 0.026 0.000 1.404 217 I CB 1.361 39.409 38.000 0.080 0.000 1.403 217 I HN 0.294 nan 8.210 nan 0.000 0.539 218 Q N 7.151 126.894 119.800 -0.094 0.000 2.256 218 Q HA 0.453 4.792 4.340 -0.002 0.000 0.254 218 Q C -1.445 174.408 176.000 -0.244 0.000 0.916 218 Q CA -0.642 55.073 55.803 -0.147 0.000 0.932 218 Q CB 1.151 29.802 28.738 -0.145 0.000 1.207 218 Q HN 0.594 nan 8.270 nan 0.000 0.426 219 L N 3.182 124.217 121.223 -0.313 0.000 2.275 219 L HA 0.583 4.922 4.340 -0.002 0.000 0.288 219 L C -0.145 176.427 176.870 -0.496 0.000 1.046 219 L CA -0.641 53.848 54.840 -0.586 0.000 0.805 219 L CB 1.443 43.032 42.059 -0.783 0.000 1.193 219 L HN 0.770 nan 8.230 nan 0.000 0.426 220 A N 4.668 127.203 122.820 -0.476 0.000 3.214 220 A HA 0.499 4.818 4.320 -0.002 0.000 0.304 220 A C -0.275 177.305 177.584 -0.006 0.000 0.969 220 A CA -0.476 51.445 52.037 -0.194 0.000 0.986 220 A CB -0.190 18.694 19.000 -0.193 0.000 1.073 220 A HN 0.574 nan 8.150 nan 0.000 0.487 221 F N -0.008 119.944 119.950 0.003 0.000 2.406 221 F HA 0.430 4.956 4.527 -0.002 0.000 0.327 221 F C 1.654 177.466 175.800 0.019 0.000 1.153 221 F CA 0.519 58.524 58.000 0.008 0.000 1.218 221 F CB 0.917 39.922 39.000 0.009 0.000 1.215 221 F HN 0.553 nan 8.300 nan 0.000 0.570 222 G N 1.557 110.491 108.800 0.225 0.000 2.176 222 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.252 222 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.252 222 G C -0.564 174.397 174.900 0.101 0.000 1.024 222 G CA -0.299 44.876 45.100 0.125 0.000 0.755 222 G HN 0.666 nan 8.290 nan 0.000 0.507 223 E N -0.160 120.106 120.200 0.109 0.000 2.234 223 E HA 0.485 4.834 4.350 -0.002 0.000 0.266 223 E C -0.614 176.029 176.600 0.071 0.000 0.877 223 E CA -0.603 55.852 56.400 0.091 0.000 0.758 223 E CB 1.609 31.382 29.700 0.122 0.000 1.170 223 E HN 0.088 nan 8.360 nan 0.000 0.415 224 T N 2.065 116.649 114.554 0.051 0.000 2.744 224 T HA 0.196 4.545 4.350 -0.002 0.000 0.291 224 T C 0.035 174.756 174.700 0.034 0.000 0.957 224 T CA -0.531 61.590 62.100 0.035 0.000 1.002 224 T CB 0.697 69.578 68.868 0.022 0.000 0.919 224 T HN 0.122 nan 8.240 nan 0.000 0.468 225 V N 5.462 125.394 119.914 0.029 0.000 2.529 225 V HA 0.086 4.205 4.120 -0.002 0.000 0.292 225 V C 1.285 177.386 176.094 0.012 0.000 1.028 225 V CA 0.345 62.661 62.300 0.026 0.000 1.074 225 V CB 0.695 32.524 31.823 0.011 0.000 0.958 225 V HN 0.854 nan 8.190 nan 0.000 0.481 226 K N 3.102 123.509 120.400 0.011 0.000 2.190 226 K HA 0.233 4.552 4.320 -0.002 0.000 0.202 226 K C 0.592 177.192 176.600 0.000 0.000 1.045 226 K CA 0.408 56.697 56.287 0.004 0.000 0.976 226 K CB 0.698 33.198 32.500 -0.000 0.000 0.849 226 K HN 0.780 nan 8.250 nan 0.000 0.468 227 E N 0.252 120.452 120.200 -0.000 0.000 2.412 227 E HA 0.261 4.610 4.350 -0.002 0.000 0.279 227 E C -1.817 174.780 176.600 -0.005 0.000 0.984 227 E CA -0.593 55.805 56.400 -0.003 0.000 0.788 227 E CB 2.408 32.105 29.700 -0.005 0.000 1.277 227 E HN -0.215 nan 8.360 nan 0.000 0.455 228 V N 2.044 121.952 119.914 -0.009 0.000 2.376 228 V HA 0.722 4.841 4.120 -0.002 0.000 0.287 228 V C -0.197 175.891 176.094 -0.010 0.000 1.015 228 V CA -0.192 62.099 62.300 -0.015 0.000 0.834 228 V CB 0.713 32.519 31.823 -0.030 0.000 1.001 228 V HN 0.746 nan 8.190 nan 0.000 0.428 229 A N 3.632 126.446 122.820 -0.010 0.000 2.344 229 A HA 1.097 5.416 4.320 -0.002 0.000 0.307 229 A C 0.167 177.745 177.584 -0.010 0.000 1.151 229 A CA -0.227 51.804 52.037 -0.008 0.000 0.842 229 A CB 2.023 21.018 19.000 -0.009 0.000 1.350 229 A HN 1.713 nan 8.150 nan 0.000 0.459 230 G N -0.763 108.033 108.800 -0.008 0.000 2.350 230 G HA2 0.297 4.256 3.960 -0.002 0.000 0.304 230 G HA3 0.297 4.256 3.960 -0.002 0.000 0.304 230 G C -1.551 173.346 174.900 -0.005 0.000 1.421 230 G CA -0.926 44.170 45.100 -0.008 0.000 0.934 230 G HN 0.755 nan 8.290 nan 0.000 0.632 231 N N 0.716 119.413 118.700 -0.005 0.000 2.817 231 N HA 0.456 5.195 4.740 -0.002 0.000 0.234 231 N C 1.044 176.553 175.510 -0.001 0.000 1.066 231 N CA 0.459 53.508 53.050 -0.003 0.000 0.926 231 N CB 1.015 39.500 38.487 -0.004 0.000 1.176 231 N HN 1.724 nan 8.380 nan 0.000 0.506 232 G N 1.972 110.772 108.800 0.001 0.000 2.195 232 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.246 232 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.246 232 G C -0.021 174.881 174.900 0.002 0.000 0.984 232 G CA 0.590 45.691 45.100 0.002 0.000 0.633 232 G HN 0.606 nan 8.290 nan 0.000 0.525 233 K N -1.651 118.748 120.400 -0.001 0.000 2.658 233 K HA 0.642 4.961 4.320 -0.002 0.000 0.293 233 K C -0.544 176.050 176.600 -0.010 0.000 1.026 233 K CA -0.918 55.367 56.287 -0.004 0.000 0.871 233 K CB 1.149 33.645 32.500 -0.006 0.000 1.524 233 K HN 0.380 nan 8.250 nan 0.000 0.400 234 V N 1.790 121.695 119.914 -0.016 0.000 2.599 234 V HA -0.009 4.109 4.120 -0.002 0.000 0.300 234 V C 0.510 176.589 176.094 -0.024 0.000 1.034 234 V CA 0.842 63.127 62.300 -0.025 0.000 1.115 234 V CB 0.587 32.385 31.823 -0.042 0.000 0.934 234 V HN 0.900 nan 8.190 nan 0.000 0.485 235 E N 2.703 122.891 120.200 -0.019 0.000 2.576 235 E HA 0.241 4.590 4.350 -0.002 0.000 0.214 235 E C 0.205 176.799 176.600 -0.011 0.000 0.859 235 E CA -0.135 56.255 56.400 -0.016 0.000 1.399 235 E CB 1.125 30.817 29.700 -0.013 0.000 1.374 235 E HN 0.627 nan 8.360 nan 0.000 0.718 236 K N 1.197 121.591 120.400 -0.009 0.000 2.572 236 K HA 0.409 4.728 4.320 -0.002 0.000 0.263 236 K C -2.059 174.546 176.600 0.009 0.000 0.932 236 K CA -0.518 55.771 56.287 0.002 0.000 0.838 236 K CB 2.217 34.712 32.500 -0.008 0.000 1.366 236 K HN -0.004 nan 8.250 nan 0.000 0.425 237 I N 5.442 126.037 120.570 0.042 0.000 2.433 237 I HA 0.465 4.634 4.170 -0.002 0.000 0.292 237 I C -1.237 174.919 176.117 0.065 0.000 1.001 237 I CA -0.933 60.399 61.300 0.053 0.000 1.119 237 I CB 1.000 39.041 38.000 0.067 0.000 1.289 237 I HN 0.567 nan 8.210 nan 0.000 0.438 238 I N 7.031 127.616 120.570 0.025 0.000 2.378 238 I HA 0.361 4.530 4.170 -0.002 0.000 0.291 238 I C 0.291 176.417 176.117 0.015 0.000 0.992 238 I CA -0.357 60.940 61.300 -0.006 0.000 1.154 238 I CB 1.939 39.923 38.000 -0.027 0.000 1.315 238 I HN 0.581 nan 8.210 nan 0.000 0.448 239 T N -0.251 114.311 114.554 0.014 0.000 2.919 239 T HA 0.249 4.598 4.350 -0.002 0.000 0.282 239 T C 0.637 175.338 174.700 0.003 0.000 1.020 239 T CA -0.657 61.465 62.100 0.038 0.000 0.994 239 T CB 1.519 70.452 68.868 0.108 0.000 1.180 239 T HN 0.623 nan 8.240 nan 0.000 0.566 240 D N -0.780 119.628 120.400 0.014 0.000 2.363 240 D HA 0.024 4.663 4.640 -0.002 0.000 0.226 240 D C 1.009 177.305 176.300 -0.006 0.000 1.020 240 D CA 0.537 54.538 54.000 0.001 0.000 0.892 240 D CB -0.055 40.750 40.800 0.009 0.000 0.900 240 D HN 0.692 nan 8.370 nan 0.000 0.531 241 K N -1.386 119.011 120.400 -0.005 0.000 2.477 241 K HA 0.186 4.505 4.320 -0.002 0.000 0.208 241 K C 0.117 176.677 176.600 -0.067 0.000 1.117 241 K CA -0.372 55.906 56.287 -0.015 0.000 1.039 241 K CB 0.817 33.329 32.500 0.021 0.000 0.937 241 K HN -0.077 nan 8.250 nan 0.000 0.570 242 N N 0.668 119.291 118.700 -0.129 0.000 3.355 242 N HA 0.162 4.901 4.740 -0.002 0.000 0.238 242 N C -1.942 173.298 175.510 -0.450 0.000 1.466 242 N CA -0.347 52.507 53.050 -0.326 0.000 0.882 242 N CB 1.775 39.969 38.487 -0.487 0.000 1.406 242 N HN -0.079 nan 8.380 nan 0.000 0.500 243 E N 0.672 120.502 120.200 -0.617 0.000 2.256 243 E HA 0.391 4.740 4.350 -0.002 0.000 0.268 243 E C -1.377 174.855 176.600 -0.615 0.000 0.877 243 E CA -0.417 55.709 56.400 -0.456 0.000 0.757 243 E CB 1.895 31.461 29.700 -0.222 0.000 1.183 243 E HN 0.355 nan 8.360 nan 0.000 0.418 244 Y N 0.799 121.077 120.300 -0.037 0.000 2.409 244 Y HA 0.267 4.816 4.550 -0.002 0.000 0.343 244 Y C -0.250 175.623 175.900 -0.044 0.000 0.973 244 Y CA -1.153 56.922 58.100 -0.042 0.000 1.064 244 Y CB 1.330 39.760 38.460 -0.050 0.000 1.207 244 Y HN 0.345 nan 8.280 nan 0.000 0.452 245 D N 3.143 123.604 120.400 0.101 0.000 2.295 245 D HA 0.445 5.084 4.640 -0.002 0.000 0.248 245 D C -0.527 175.792 176.300 0.032 0.000 1.154 245 D CA 0.149 54.173 54.000 0.040 0.000 0.857 245 D CB 1.159 41.969 40.800 0.017 0.000 1.117 245 D HN 0.387 nan 8.370 nan 0.000 0.468 246 V N -0.655 119.261 119.914 0.005 0.000 3.114 246 V HA 0.478 4.597 4.120 -0.002 0.000 0.308 246 V C -0.254 175.812 176.094 -0.046 0.000 1.168 246 V CA -0.851 61.429 62.300 -0.033 0.000 1.015 246 V CB 2.685 34.474 31.823 -0.056 0.000 1.050 246 V HN 0.226 nan 8.190 nan 0.000 0.433 247 D N 1.645 122.005 120.400 -0.068 0.000 2.398 247 D HA 0.320 4.959 4.640 -0.002 0.000 0.210 247 D C 0.084 176.335 176.300 -0.082 0.000 1.094 247 D CA 0.689 54.653 54.000 -0.061 0.000 0.839 247 D CB 1.394 42.164 40.800 -0.050 0.000 0.963 247 D HN 0.674 nan 8.370 nan 0.000 0.506 248 M N 0.715 120.241 119.600 -0.123 0.000 2.449 248 M HA 0.251 4.730 4.480 -0.002 0.000 0.291 248 M C -2.487 173.694 176.300 -0.198 0.000 1.148 248 M CA -0.477 54.732 55.300 -0.152 0.000 0.925 248 M CB 2.462 34.952 32.600 -0.184 0.000 1.767 248 M HN -0.377 nan 8.290 nan 0.000 0.503 249 V N 5.115 124.925 119.914 -0.174 0.000 2.638 249 V HA 0.608 4.727 4.120 -0.002 0.000 0.306 249 V C -0.800 175.179 176.094 -0.192 0.000 1.052 249 V CA -0.737 61.451 62.300 -0.185 0.000 0.885 249 V CB 2.109 33.845 31.823 -0.144 0.000 0.999 249 V HN 0.646 nan 8.190 nan 0.000 0.424 250 I N 5.358 125.814 120.570 -0.189 0.000 2.404 250 I HA 0.453 4.622 4.170 -0.002 0.000 0.293 250 I C -0.298 175.714 176.117 -0.174 0.000 0.992 250 I CA -0.543 60.672 61.300 -0.140 0.000 1.149 250 I CB 1.821 39.814 38.000 -0.012 0.000 1.315 250 I HN 0.409 nan 8.210 nan 0.000 0.446 251 L N 5.739 126.804 121.223 -0.262 0.000 2.259 251 L HA 0.510 4.849 4.340 -0.002 0.000 0.288 251 L C 0.519 177.264 176.870 -0.207 0.000 1.051 251 L CA -0.381 54.291 54.840 -0.281 0.000 0.824 251 L CB 1.224 42.993 42.059 -0.483 0.000 1.206 251 L HN 0.724 nan 8.230 nan 0.000 0.429 252 A N 3.773 126.495 122.820 -0.164 0.000 3.201 252 A HA 0.445 4.764 4.320 -0.002 0.000 0.312 252 A C 0.580 178.047 177.584 -0.194 0.000 1.011 252 A CA -0.243 51.692 52.037 -0.170 0.000 0.987 252 A CB 0.236 19.174 19.000 -0.103 0.000 1.060 252 A HN 0.503 nan 8.150 nan 0.000 0.505 253 V N 0.052 119.823 119.914 -0.238 0.000 3.542 253 V HA 0.465 4.584 4.120 -0.002 0.000 0.296 253 V C 1.186 177.140 176.094 -0.233 0.000 1.364 253 V CA 0.798 62.985 62.300 -0.188 0.000 1.118 253 V CB -1.110 30.631 31.823 -0.136 0.000 0.972 253 V HN 1.323 nan 8.190 nan 0.000 0.430 254 G N 0.392 108.923 108.800 -0.447 0.000 2.525 254 G HA2 -0.007 3.952 3.960 -0.002 0.000 0.685 254 G HA3 -0.007 3.952 3.960 -0.002 0.000 0.685 254 G C -1.027 173.436 174.900 -0.729 0.000 1.290 254 G CA -0.732 44.114 45.100 -0.424 0.000 0.915 254 G HN 0.103 nan 8.290 nan 0.000 0.548 255 F N -0.576 119.411 119.950 0.061 0.000 2.675 255 F HA 0.911 5.437 4.527 -0.002 0.000 0.324 255 F C 0.606 176.447 175.800 0.068 0.000 1.106 255 F CA -0.836 57.197 58.000 0.055 0.000 0.970 255 F CB 2.017 41.059 39.000 0.069 0.000 1.385 255 F HN 0.841 nan 8.300 nan 0.000 0.489 256 R N 0.454 121.103 120.500 0.248 0.000 2.686 256 R HA 0.623 4.961 4.340 -0.002 0.000 0.283 256 R C -3.335 173.016 176.300 0.084 0.000 0.978 256 R CA -2.083 54.074 56.100 0.096 0.000 0.897 256 R CB 1.955 32.274 30.300 0.032 0.000 1.192 256 R HN 0.226 nan 8.270 nan 0.000 0.457 257 P HA -0.025 nan 4.420 nan 0.000 0.268 257 P C -0.969 176.296 177.300 -0.059 0.000 1.205 257 P CA -0.291 62.797 63.100 -0.020 0.000 0.771 257 P CB 0.532 32.150 31.700 -0.136 0.000 0.858 258 N N 2.015 120.704 118.700 -0.019 0.000 2.645 258 N HA 0.130 4.869 4.740 -0.002 0.000 0.233 258 N C 0.668 176.090 175.510 -0.148 0.000 1.058 258 N CA 0.079 53.117 53.050 -0.021 0.000 0.942 258 N CB 0.200 38.737 38.487 0.083 0.000 1.210 258 N HN 0.458 nan 8.380 nan 0.000 0.512 259 T N -3.157 111.213 114.554 -0.306 0.000 3.231 259 T HA 0.011 4.360 4.350 -0.002 0.000 0.292 259 T C 1.411 175.966 174.700 -0.243 0.000 1.001 259 T CA -0.325 61.403 62.100 -0.620 0.000 0.920 259 T CB 0.224 68.305 68.868 -1.313 0.000 1.140 259 T HN 0.217 nan 8.240 nan 0.000 0.525 260 T N 1.701 116.201 114.554 -0.090 0.000 2.803 260 T HA 0.012 4.361 4.350 -0.002 0.000 0.269 260 T C 1.736 176.473 174.700 0.062 0.000 1.052 260 T CA 1.107 63.201 62.100 -0.009 0.000 1.136 260 T CB -0.711 68.163 68.868 0.012 0.000 0.864 260 T HN 0.502 nan 8.240 nan 0.000 0.467 261 L N 0.490 121.771 121.223 0.097 0.000 2.261 261 L HA 0.005 4.344 4.340 -0.002 0.000 0.216 261 L C 2.886 179.908 176.870 0.253 0.000 1.114 261 L CA 1.045 55.996 54.840 0.184 0.000 0.777 261 L CB -0.793 41.450 42.059 0.307 0.000 0.910 261 L HN 0.414 nan 8.230 nan 0.000 0.440 262 G N -0.637 108.282 108.800 0.199 0.000 2.450 262 G HA2 -0.333 3.625 3.960 -0.002 0.000 0.220 262 G HA3 -0.333 3.625 3.960 -0.002 0.000 0.220 262 G C 0.887 175.927 174.900 0.234 0.000 1.130 262 G CA 0.826 46.081 45.100 0.259 0.000 0.760 262 G HN 0.675 nan 8.290 nan 0.000 0.557 263 N N -1.155 117.652 118.700 0.178 0.000 2.714 263 N HA -0.260 4.479 4.740 -0.002 0.000 0.250 263 N C 1.393 176.958 175.510 0.092 0.000 1.117 263 N CA 0.620 53.758 53.050 0.147 0.000 0.719 263 N CB -1.165 37.460 38.487 0.230 0.000 1.081 263 N HN 1.020 nan 8.380 nan 0.000 0.557 264 G N -0.237 108.598 108.800 0.059 0.000 2.245 264 G HA2 -0.369 3.589 3.960 -0.002 0.000 0.264 264 G HA3 -0.369 3.589 3.960 -0.002 0.000 0.264 264 G C 0.923 175.821 174.900 -0.004 0.000 0.985 264 G CA 0.827 45.943 45.100 0.026 0.000 0.625 264 G HN 0.447 nan 8.290 nan 0.000 0.536 265 K N 0.042 120.420 120.400 -0.037 0.000 2.362 265 K HA 0.160 4.479 4.320 -0.002 0.000 0.200 265 K C 1.281 177.770 176.600 -0.184 0.000 1.046 265 K CA 0.736 56.933 56.287 -0.152 0.000 0.952 265 K CB 0.162 32.447 32.500 -0.358 0.000 0.753 265 K HN 0.582 nan 8.250 nan 0.000 0.466 266 I N 2.036 122.542 120.570 -0.107 0.000 2.441 266 I HA 0.092 4.261 4.170 -0.002 0.000 0.295 266 I C -0.400 175.749 176.117 0.053 0.000 0.994 266 I CA -1.001 60.273 61.300 -0.043 0.000 1.144 266 I CB 1.578 39.570 38.000 -0.013 0.000 1.314 266 I HN -0.183 nan 8.210 nan 0.000 0.445 267 D N 6.903 127.330 120.400 0.046 0.000 2.450 267 D HA 0.280 4.919 4.640 -0.002 0.000 0.247 267 D C -0.281 176.093 176.300 0.123 0.000 1.162 267 D CA 0.480 54.520 54.000 0.067 0.000 0.879 267 D CB 0.802 41.636 40.800 0.057 0.000 1.163 267 D HN 0.242 nan 8.370 nan 0.000 0.472 268 L N 1.907 123.187 121.223 0.095 0.000 2.330 268 L HA 0.442 4.781 4.340 -0.002 0.000 0.271 268 L C 0.277 177.235 176.870 0.147 0.000 1.013 268 L CA -1.177 53.721 54.840 0.096 0.000 0.816 268 L CB 1.031 43.091 42.059 0.002 0.000 1.287 268 L HN 0.202 nan 8.230 nan 0.000 0.435 269 F N 1.530 121.466 119.950 -0.024 0.000 2.399 269 F HA 0.233 4.758 4.527 -0.002 0.000 0.313 269 F C 1.761 177.530 175.800 -0.052 0.000 1.202 269 F CA -0.640 57.349 58.000 -0.017 0.000 1.192 269 F CB 0.750 39.747 39.000 -0.005 0.000 1.256 269 F HN 0.560 nan 8.300 nan 0.000 0.558 270 R N 1.740 121.851 120.500 -0.649 0.000 2.185 270 R HA -0.231 4.108 4.340 -0.002 0.000 0.247 270 R C 0.713 176.838 176.300 -0.292 0.000 1.159 270 R CA 2.057 57.871 56.100 -0.477 0.000 0.988 270 R CB -0.953 28.974 30.300 -0.621 0.000 0.871 270 R HN 0.718 nan 8.270 nan 0.000 0.458 271 N N -0.339 118.219 118.700 -0.237 0.000 2.268 271 N HA 0.080 4.818 4.740 -0.002 0.000 0.204 271 N C 0.860 176.277 175.510 -0.156 0.000 1.124 271 N CA 0.627 53.579 53.050 -0.162 0.000 0.838 271 N CB 0.909 39.292 38.487 -0.173 0.000 0.994 271 N HN 0.491 nan 8.380 nan 0.000 0.489 272 G N -0.702 108.026 108.800 -0.120 0.000 2.217 272 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.246 272 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.246 272 G C 0.304 175.069 174.900 -0.226 0.000 0.990 272 G CA 0.117 45.122 45.100 -0.159 0.000 0.627 272 G HN 0.807 nan 8.290 nan 0.000 0.522 273 A N 0.171 122.903 122.820 -0.146 0.000 2.483 273 A HA 0.591 4.910 4.320 -0.002 0.000 0.238 273 A C 0.287 177.834 177.584 -0.063 0.000 1.070 273 A CA -0.016 51.941 52.037 -0.133 0.000 0.770 273 A CB 0.021 19.022 19.000 0.001 0.000 1.008 273 A HN 0.698 nan 8.150 nan 0.000 0.497 274 F N 1.020 120.995 119.950 0.042 0.000 2.543 274 F HA 0.193 4.719 4.527 -0.002 0.000 0.375 274 F C 0.634 176.464 175.800 0.050 0.000 1.075 274 F CA -0.102 57.910 58.000 0.021 0.000 1.225 274 F CB 0.558 39.561 39.000 0.004 0.000 1.099 274 F HN 0.461 nan 8.300 nan 0.000 0.561 275 L N 6.668 128.039 121.223 0.247 0.000 2.319 275 L HA 0.507 4.846 4.340 -0.002 0.000 0.280 275 L C -0.428 176.514 176.870 0.121 0.000 1.099 275 L CA -0.294 54.641 54.840 0.158 0.000 0.828 275 L CB 0.575 42.731 42.059 0.162 0.000 1.150 275 L HN 0.389 nan 8.230 nan 0.000 0.442 276 V N 2.505 122.472 119.914 0.088 0.000 2.962 276 V HA 0.723 4.842 4.120 -0.002 0.000 0.313 276 V C -0.294 175.828 176.094 0.047 0.000 1.099 276 V CA -0.892 61.446 62.300 0.065 0.000 0.971 276 V CB 1.665 33.543 31.823 0.091 0.000 1.028 276 V HN 0.912 nan 8.190 nan 0.000 0.430 277 N N 2.050 120.766 118.700 0.026 0.000 2.381 277 N HA 0.285 5.024 4.740 -0.002 0.000 0.289 277 N C 0.397 175.921 175.510 0.024 0.000 1.288 277 N CA -0.361 52.698 53.050 0.016 0.000 0.960 277 N CB 0.078 38.562 38.487 -0.005 0.000 1.116 277 N HN 0.696 nan 8.380 nan 0.000 0.557 278 K N -1.211 119.186 120.400 -0.005 0.000 2.555 278 K HA 0.116 4.435 4.320 -0.002 0.000 0.193 278 K C 0.807 177.423 176.600 0.027 0.000 1.032 278 K CA 0.559 56.845 56.287 -0.002 0.000 1.004 278 K CB 0.031 32.496 32.500 -0.059 0.000 0.804 278 K HN 0.355 nan 8.250 nan 0.000 0.496 279 R N 0.095 120.625 120.500 0.050 0.000 2.432 279 R HA 0.099 4.438 4.340 -0.002 0.000 0.260 279 R C -0.194 176.217 176.300 0.186 0.000 0.935 279 R CA -0.002 56.159 56.100 0.102 0.000 1.080 279 R CB 0.648 31.015 30.300 0.112 0.000 1.155 279 R HN 0.064 nan 8.270 nan 0.000 0.531 280 Q N -0.052 119.831 119.800 0.137 0.000 2.460 280 Q HA -0.225 4.114 4.340 -0.002 0.000 0.248 280 Q C -0.420 175.676 176.000 0.161 0.000 0.847 280 Q CA 1.223 57.131 55.803 0.175 0.000 1.214 280 Q CB -1.676 27.192 28.738 0.216 0.000 1.523 280 Q HN 0.566 nan 8.270 nan 0.000 0.602 281 E N 1.200 121.394 120.200 -0.011 0.000 2.283 281 E HA 0.324 4.673 4.350 -0.002 0.000 0.278 281 E C 0.548 177.039 176.600 -0.180 0.000 1.027 281 E CA 0.415 56.608 56.400 -0.346 0.000 0.843 281 E CB 0.842 30.262 29.700 -0.466 0.000 1.062 281 E HN 0.259 nan 8.360 nan 0.000 0.401 282 T N 0.561 114.993 114.554 -0.202 0.000 2.771 282 T HA 0.049 4.398 4.350 -0.002 0.000 0.290 282 T C 1.327 175.967 174.700 -0.101 0.000 1.005 282 T CA -0.006 62.032 62.100 -0.102 0.000 0.944 282 T CB 0.950 69.745 68.868 -0.123 0.000 1.147 282 T HN 0.480 nan 8.240 nan 0.000 0.534 283 S N -0.778 114.885 115.700 -0.061 0.000 2.547 283 S HA 0.105 4.574 4.470 -0.002 0.000 0.235 283 S C 0.615 175.167 174.600 -0.079 0.000 0.980 283 S CA -0.045 58.123 58.200 -0.054 0.000 0.941 283 S CB -0.857 62.325 63.200 -0.030 0.000 0.763 283 S HN 0.611 nan 8.310 nan 0.000 0.532 284 I N 2.489 122.994 120.570 -0.108 0.000 2.339 284 I HA 0.392 4.560 4.170 -0.002 0.000 0.290 284 I C -2.709 173.351 176.117 -0.094 0.000 0.994 284 I CA -2.876 58.367 61.300 -0.095 0.000 1.191 284 I CB 1.834 39.761 38.000 -0.121 0.000 1.343 284 I HN -0.108 nan 8.210 nan 0.000 0.458 285 P HA 0.048 nan 4.420 nan 0.000 0.265 285 P C 0.840 178.124 177.300 -0.027 0.000 1.193 285 P CA 0.709 63.769 63.100 -0.066 0.000 0.765 285 P CB 0.633 32.322 31.700 -0.019 0.000 0.823 286 G N 1.115 109.881 108.800 -0.056 0.000 2.212 286 G HA2 -0.214 3.744 3.960 -0.002 0.000 0.266 286 G HA3 -0.214 3.744 3.960 -0.002 0.000 0.266 286 G C -0.016 174.944 174.900 0.100 0.000 0.978 286 G CA 0.008 45.168 45.100 0.100 0.000 0.632 286 G HN 0.531 nan 8.290 nan 0.000 0.537 287 V N 1.094 120.955 119.914 -0.087 0.000 2.384 287 V HA 0.701 4.820 4.120 -0.002 0.000 0.287 287 V C -0.330 175.646 176.094 -0.196 0.000 1.020 287 V CA -0.968 61.302 62.300 -0.050 0.000 0.850 287 V CB 1.043 32.875 31.823 0.014 0.000 0.987 287 V HN 0.244 nan 8.190 nan 0.000 0.436 288 Y N 2.272 122.542 120.300 -0.050 0.000 2.549 288 Y HA 0.837 5.386 4.550 -0.002 0.000 0.339 288 Y C 0.326 176.246 175.900 0.033 0.000 1.053 288 Y CA -0.908 57.186 58.100 -0.010 0.000 1.105 288 Y CB 2.168 40.619 38.460 -0.014 0.000 1.258 288 Y HN 0.687 nan 8.280 nan 0.000 0.478 289 A N 3.004 125.958 122.820 0.224 0.000 2.393 289 A HA 0.893 5.212 4.320 -0.002 0.000 0.306 289 A C -1.058 176.675 177.584 0.249 0.000 1.050 289 A CA -0.605 51.584 52.037 0.254 0.000 0.724 289 A CB 0.872 20.022 19.000 0.250 0.000 1.248 289 A HN 0.769 nan 8.150 nan 0.000 0.424 290 I N -1.166 119.553 120.570 0.249 0.000 3.279 290 I HA 0.935 5.104 4.170 -0.002 0.000 0.315 290 I C 0.552 176.782 176.117 0.188 0.000 1.187 290 I CA -0.396 61.016 61.300 0.187 0.000 0.953 290 I CB 1.791 39.875 38.000 0.140 0.000 1.279 290 I HN 1.808 nan 8.210 nan 0.000 0.465 291 G N 2.252 111.134 108.800 0.137 0.000 2.601 291 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.261 291 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.261 291 G C -0.013 174.964 174.900 0.128 0.000 1.289 291 G CA 0.670 45.843 45.100 0.121 0.000 0.920 291 G HN 0.877 nan 8.290 nan 0.000 0.571 292 D N -0.017 120.459 120.400 0.127 0.000 2.392 292 D HA -0.010 4.629 4.640 -0.002 0.000 0.228 292 D C 2.263 178.754 176.300 0.319 0.000 1.003 292 D CA 1.524 55.629 54.000 0.174 0.000 0.917 292 D CB -0.563 40.315 40.800 0.129 0.000 0.890 292 D HN 0.884 nan 8.370 nan 0.000 0.532 293 C N -1.292 118.167 119.300 0.264 0.000 2.791 293 C HA 0.753 5.211 4.460 -0.002 0.000 0.270 293 C C 1.035 176.174 174.990 0.249 0.000 1.257 293 C CA -0.500 58.649 59.018 0.218 0.000 1.699 293 C CB -0.827 27.075 27.740 0.270 0.000 1.904 293 C HN 0.110 nan 8.230 nan 0.000 0.603 294 A N 1.084 124.094 122.820 0.316 0.000 2.485 294 A HA 0.787 5.106 4.320 -0.002 0.000 0.292 294 A C 0.234 177.967 177.584 0.249 0.000 1.147 294 A CA 0.383 52.596 52.037 0.292 0.000 0.750 294 A CB 0.497 19.669 19.000 0.288 0.000 1.331 294 A HN 0.632 nan 8.150 nan 0.000 0.419 295 T N -1.542 113.090 114.554 0.129 0.000 2.770 295 T HA 0.656 5.005 4.350 -0.002 0.000 0.281 295 T C -0.139 174.556 174.700 -0.007 0.000 0.981 295 T CA -0.089 61.999 62.100 -0.019 0.000 0.955 295 T CB 0.719 69.413 68.868 -0.290 0.000 1.060 295 T HN 1.250 nan 8.240 nan 0.000 0.531 296 I N -0.808 119.727 120.570 -0.058 0.000 3.102 296 I HA 0.524 4.693 4.170 -0.002 0.000 0.310 296 I C -2.051 174.084 176.117 0.030 0.000 1.246 296 I CA -1.503 59.798 61.300 0.002 0.000 0.979 296 I CB 2.226 40.211 38.000 -0.025 0.000 1.267 296 I HN 0.818 nan 8.210 nan 0.000 0.451 297 Y N 4.377 124.659 120.300 -0.030 0.000 2.326 297 Y HA 0.475 5.024 4.550 -0.002 0.000 0.337 297 Y C -0.550 175.347 175.900 -0.005 0.000 1.023 297 Y CA -0.287 57.805 58.100 -0.014 0.000 1.143 297 Y CB 0.663 39.125 38.460 0.003 0.000 1.183 297 Y HN 0.507 nan 8.280 nan 0.000 0.485 298 D N 4.860 124.899 120.400 -0.601 0.000 2.317 298 D HA 0.116 4.755 4.640 -0.002 0.000 0.234 298 D C 0.101 176.055 176.300 -0.576 0.000 1.112 298 D CA -0.050 53.702 54.000 -0.413 0.000 0.840 298 D CB 0.754 41.399 40.800 -0.260 0.000 1.078 298 D HN 0.686 nan 8.370 nan 0.000 0.486 299 N N 2.596 121.144 118.700 -0.253 0.000 2.457 299 N HA -0.062 4.677 4.740 -0.002 0.000 0.180 299 N C 1.318 176.778 175.510 -0.084 0.000 1.050 299 N CA 0.487 53.481 53.050 -0.093 0.000 0.906 299 N CB 0.238 38.758 38.487 0.055 0.000 0.968 299 N HN 0.519 nan 8.380 nan 0.000 0.445 300 A N 0.639 123.387 122.820 -0.121 0.000 1.872 300 A HA -0.085 4.234 4.320 -0.002 0.000 0.214 300 A C 2.289 179.766 177.584 -0.178 0.000 1.187 300 A CA 1.977 53.927 52.037 -0.146 0.000 0.614 300 A CB -0.806 18.102 19.000 -0.153 0.000 0.826 300 A HN 0.424 nan 8.150 nan 0.000 0.442 301 T N -4.545 109.941 114.554 -0.114 0.000 3.065 301 T HA 0.172 4.521 4.350 -0.002 0.000 0.252 301 T C 0.753 175.512 174.700 0.099 0.000 1.099 301 T CA 0.434 62.569 62.100 0.059 0.000 1.063 301 T CB -0.206 68.705 68.868 0.072 0.000 0.948 301 T HN 0.465 nan 8.240 nan 0.000 0.506 302 R N 1.251 121.701 120.500 -0.084 0.000 3.422 302 R HA -0.105 4.234 4.340 -0.002 0.000 0.267 302 R C -1.293 175.001 176.300 -0.009 0.000 1.074 302 R CA 0.779 56.855 56.100 -0.039 0.000 0.718 302 R CB -1.686 28.715 30.300 0.168 0.000 1.157 302 R HN 0.541 nan 8.270 nan 0.000 0.440 303 D N -1.766 118.485 120.400 -0.250 0.000 2.599 303 D HA 0.188 4.827 4.640 -0.002 0.000 0.252 303 D C -0.301 175.931 176.300 -0.113 0.000 1.232 303 D CA -0.481 53.511 54.000 -0.013 0.000 0.819 303 D CB 1.419 42.265 40.800 0.077 0.000 1.401 303 D HN -0.133 nan 8.370 nan 0.000 0.429 304 T N 1.477 116.096 114.554 0.109 0.000 2.937 304 T HA 0.263 4.612 4.350 -0.002 0.000 0.316 304 T C 0.299 174.956 174.700 -0.072 0.000 1.079 304 T CA 0.355 62.477 62.100 0.037 0.000 1.131 304 T CB 0.274 69.172 68.868 0.050 0.000 1.000 304 T HN 0.290 nan 8.240 nan 0.000 0.549 305 N N 0.127 118.694 118.700 -0.223 0.000 3.344 305 N HA 0.353 5.092 4.740 -0.002 0.000 0.296 305 N C -2.188 173.209 175.510 -0.189 0.000 1.571 305 N CA -0.724 52.246 53.050 -0.133 0.000 0.844 305 N CB 1.193 39.656 38.487 -0.039 0.000 1.718 305 N HN 0.578 nan 8.380 nan 0.000 0.589 306 Y N 1.006 121.257 120.300 -0.081 0.000 2.333 306 Y HA 0.616 5.165 4.550 -0.002 0.000 0.324 306 Y C -1.287 174.646 175.900 0.056 0.000 1.033 306 Y CA -0.569 57.519 58.100 -0.020 0.000 1.224 306 Y CB 0.504 39.031 38.460 0.112 0.000 1.120 306 Y HN 0.409 nan 8.280 nan 0.000 0.457 307 I N 6.085 126.396 120.570 -0.433 0.000 2.466 307 I HA 0.456 4.624 4.170 -0.002 0.000 0.279 307 I C -0.220 175.668 176.117 -0.381 0.000 1.033 307 I CA -0.947 60.189 61.300 -0.275 0.000 1.123 307 I CB 1.636 39.576 38.000 -0.101 0.000 1.237 307 I HN 0.786 nan 8.210 nan 0.000 0.460 308 A N 8.579 131.170 122.820 -0.382 0.000 2.671 308 A HA 0.675 4.994 4.320 -0.002 0.000 0.306 308 A C -0.380 177.157 177.584 -0.079 0.000 1.473 308 A CA 0.176 52.068 52.037 -0.243 0.000 1.155 308 A CB -0.262 18.677 19.000 -0.101 0.000 1.123 308 A HN 0.700 nan 8.150 nan 0.000 0.545 309 L N 1.160 122.329 121.223 -0.090 0.000 2.422 309 L HA 0.484 4.823 4.340 -0.002 0.000 0.264 309 L C 1.322 178.144 176.870 -0.081 0.000 0.984 309 L CA -0.718 54.077 54.840 -0.075 0.000 0.819 309 L CB 2.088 44.099 42.059 -0.080 0.000 1.330 309 L HN 0.579 nan 8.230 nan 0.000 0.410 310 A N 0.908 123.658 122.820 -0.116 0.000 1.978 310 A HA -0.163 4.156 4.320 -0.002 0.000 0.220 310 A C 2.192 179.713 177.584 -0.105 0.000 1.170 310 A CA 2.134 54.079 52.037 -0.153 0.000 0.636 310 A CB -0.559 18.257 19.000 -0.306 0.000 0.810 310 A HN 0.880 nan 8.150 nan 0.000 0.448 311 S N 0.872 116.512 115.700 -0.099 0.000 2.368 311 S HA -0.196 4.273 4.470 -0.002 0.000 0.225 311 S C 1.632 176.208 174.600 -0.040 0.000 1.030 311 S CA 1.393 59.551 58.200 -0.071 0.000 0.999 311 S CB -0.635 62.527 63.200 -0.064 0.000 0.844 311 S HN 0.609 nan 8.310 nan 0.000 0.459 312 N N 2.507 121.184 118.700 -0.038 0.000 2.270 312 N HA 0.169 4.908 4.740 -0.002 0.000 0.181 312 N C 1.928 177.440 175.510 0.003 0.000 1.016 312 N CA 1.200 54.238 53.050 -0.020 0.000 0.870 312 N CB -0.854 37.609 38.487 -0.040 0.000 0.979 312 N HN 0.589 nan 8.380 nan 0.000 0.431 313 A N 0.877 123.702 122.820 0.009 0.000 1.902 313 A HA -0.092 4.227 4.320 -0.002 0.000 0.217 313 A C 2.484 180.105 177.584 0.062 0.000 1.181 313 A CA 1.344 53.414 52.037 0.055 0.000 0.623 313 A CB -0.802 18.253 19.000 0.092 0.000 0.818 313 A HN 0.092 nan 8.150 nan 0.000 0.443 314 V N -0.122 119.815 119.914 0.038 0.000 2.295 314 V HA -0.263 3.856 4.120 -0.002 0.000 0.246 314 V C 2.682 178.793 176.094 0.030 0.000 1.049 314 V CA 2.320 64.640 62.300 0.034 0.000 1.024 314 V CB -0.784 31.036 31.823 -0.005 0.000 0.648 314 V HN 0.533 nan 8.190 nan 0.000 0.447 315 R N 0.343 120.855 120.500 0.020 0.000 2.075 315 R HA -0.120 4.218 4.340 -0.002 0.000 0.232 315 R C 2.472 178.787 176.300 0.025 0.000 1.126 315 R CA 1.887 58.000 56.100 0.022 0.000 0.963 315 R CB -0.823 29.487 30.300 0.016 0.000 0.858 315 R HN 0.737 nan 8.270 nan 0.000 0.435 316 T N -1.865 112.710 114.554 0.035 0.000 2.833 316 T HA -0.072 4.276 4.350 -0.002 0.000 0.269 316 T C 2.103 176.830 174.700 0.046 0.000 1.054 316 T CA 1.191 63.319 62.100 0.048 0.000 1.135 316 T CB -0.551 68.357 68.868 0.066 0.000 0.869 316 T HN 0.348 nan 8.240 nan 0.000 0.466 317 G N 1.427 110.254 108.800 0.045 0.000 2.402 317 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.216 317 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.216 317 G C 1.533 176.432 174.900 -0.001 0.000 1.162 317 G CA 0.640 45.759 45.100 0.032 0.000 0.777 317 G HN 0.559 nan 8.290 nan 0.000 0.539 318 I N 0.327 120.904 120.570 0.012 0.000 2.252 318 I HA -0.140 4.028 4.170 -0.002 0.000 0.245 318 I C 2.769 178.897 176.117 0.017 0.000 1.102 318 I CA 0.434 61.742 61.300 0.013 0.000 1.385 318 I CB -0.223 37.811 38.000 0.057 0.000 1.064 318 I HN 0.021 nan 8.210 nan 0.000 0.414 319 V N 1.127 121.040 119.914 -0.002 0.000 2.295 319 V HA -0.315 3.804 4.120 -0.002 0.000 0.246 319 V C 2.740 178.827 176.094 -0.012 0.000 1.049 319 V CA 2.110 64.400 62.300 -0.017 0.000 1.024 319 V CB -1.071 30.745 31.823 -0.012 0.000 0.648 319 V HN 0.498 nan 8.190 nan 0.000 0.447 320 A N -0.039 122.763 122.820 -0.031 0.000 1.902 320 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 320 A C 2.457 179.860 177.584 -0.302 0.000 1.181 320 A CA 2.224 54.177 52.037 -0.140 0.000 0.623 320 A CB -0.909 18.047 19.000 -0.073 0.000 0.818 320 A HN 0.591 nan 8.150 nan 0.000 0.443 321 A N -0.763 121.929 122.820 -0.214 0.000 1.873 321 A HA -0.279 4.040 4.320 -0.002 0.000 0.218 321 A C 2.091 179.496 177.584 -0.298 0.000 1.193 321 A CA 1.878 53.758 52.037 -0.262 0.000 0.629 321 A CB -1.108 17.749 19.000 -0.239 0.000 0.826 321 A HN 0.677 nan 8.150 nan 0.000 0.447 322 H N -0.078 118.933 119.070 -0.100 0.000 2.353 322 H HA -0.085 4.470 4.556 -0.002 0.000 0.300 322 H C 2.057 177.280 175.328 -0.175 0.000 1.090 322 H CA 1.581 57.586 56.048 -0.072 0.000 1.327 322 H CB -0.261 29.499 29.762 -0.004 0.000 1.383 322 H HN 0.523 nan 8.280 nan 0.000 0.508 323 N N 0.692 119.359 118.700 -0.055 0.000 2.106 323 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 323 N C 2.083 177.503 175.510 -0.149 0.000 1.029 323 N CA 1.066 54.090 53.050 -0.044 0.000 0.848 323 N CB -0.224 38.318 38.487 0.092 0.000 1.007 323 N HN 0.258 nan 8.380 nan 0.000 0.423 324 A N 0.358 122.896 122.820 -0.470 0.000 2.070 324 A HA -0.099 4.220 4.320 -0.002 0.000 0.220 324 A C 2.187 179.624 177.584 -0.246 0.000 1.159 324 A CA 0.839 52.625 52.037 -0.419 0.000 0.656 324 A CB -0.533 18.078 19.000 -0.649 0.000 0.800 324 A HN 0.426 nan 8.150 nan 0.000 0.453 325 C N -1.341 117.747 119.300 -0.353 0.000 2.673 325 C HA 0.478 4.937 4.460 -0.002 0.000 0.274 325 C C 1.942 176.692 174.990 -0.401 0.000 1.276 325 C CA 0.270 58.990 59.018 -0.497 0.000 1.701 325 C CB -1.071 26.018 27.740 -1.085 0.000 1.836 325 C HN 1.012 nan 8.230 nan 0.000 0.596 326 G N 0.463 109.149 108.800 -0.190 0.000 2.176 326 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.232 326 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.232 326 G C 0.124 175.018 174.900 -0.010 0.000 0.986 326 G CA 0.329 45.390 45.100 -0.065 0.000 0.643 326 G HN 0.443 nan 8.290 nan 0.000 0.522 327 T N 1.253 115.803 114.554 -0.007 0.000 2.738 327 T HA 0.451 4.800 4.350 -0.002 0.000 0.298 327 T C -0.212 174.534 174.700 0.077 0.000 0.962 327 T CA 0.019 62.180 62.100 0.102 0.000 0.972 327 T CB 1.470 70.495 68.868 0.262 0.000 0.928 327 T HN 0.328 nan 8.240 nan 0.000 0.474 328 D N 3.260 123.699 120.400 0.064 0.000 2.389 328 D HA 0.247 4.886 4.640 -0.002 0.000 0.263 328 D C -0.692 175.629 176.300 0.035 0.000 1.255 328 D CA -0.115 53.916 54.000 0.051 0.000 0.914 328 D CB 0.171 40.999 40.800 0.045 0.000 1.116 328 D HN 0.178 nan 8.370 nan 0.000 0.502 329 L N 3.911 125.144 121.223 0.016 0.000 2.441 329 L HA 0.385 4.723 4.340 -0.002 0.000 0.270 329 L C -1.172 175.679 176.870 -0.032 0.000 0.973 329 L CA -0.505 54.309 54.840 -0.042 0.000 0.842 329 L CB 1.813 43.772 42.059 -0.166 0.000 1.239 329 L HN 0.291 nan 8.230 nan 0.000 0.406 330 E N 3.077 123.265 120.200 -0.021 0.000 2.200 330 E HA 0.436 4.785 4.350 -0.002 0.000 0.283 330 E C 0.025 176.610 176.600 -0.024 0.000 1.015 330 E CA -0.205 56.186 56.400 -0.015 0.000 0.819 330 E CB 1.543 31.236 29.700 -0.011 0.000 1.081 330 E HN 0.885 nan 8.360 nan 0.000 0.397 331 G N 2.071 110.862 108.800 -0.016 0.000 2.636 331 G HA2 0.217 4.176 3.960 -0.002 0.000 0.246 331 G HA3 0.217 4.176 3.960 -0.002 0.000 0.246 331 G C 0.837 175.742 174.900 0.008 0.000 1.216 331 G CA -0.295 44.802 45.100 -0.004 0.000 0.854 331 G HN 0.646 nan 8.290 nan 0.000 0.572 332 I N -1.768 118.824 120.570 0.035 0.000 4.081 332 I HA 0.530 4.698 4.170 -0.002 0.000 0.333 332 I C 0.833 177.022 176.117 0.120 0.000 1.413 332 I CA 0.049 61.382 61.300 0.054 0.000 1.110 332 I CB -0.313 37.719 38.000 0.054 0.000 1.082 332 I HN 0.974 nan 8.210 nan 0.000 0.402 333 G N 1.909 110.800 108.800 0.153 0.000 2.781 333 G HA2 0.014 3.973 3.960 -0.002 0.000 0.683 333 G HA3 0.014 3.973 3.960 -0.002 0.000 0.683 333 G C -0.653 174.318 174.900 0.118 0.000 1.390 333 G CA -0.363 44.879 45.100 0.238 0.000 0.850 333 G HN 0.967 nan 8.290 nan 0.000 0.557 334 V N -3.313 116.642 119.914 0.068 0.000 3.141 334 V HA 0.919 5.038 4.120 -0.002 0.000 0.312 334 V C 0.435 176.527 176.094 -0.004 0.000 1.157 334 V CA -0.469 61.847 62.300 0.027 0.000 1.041 334 V CB 1.965 33.794 31.823 0.010 0.000 1.071 334 V HN 0.866 nan 8.190 nan 0.000 0.441 335 Q N 0.949 120.750 119.800 0.001 0.000 2.171 335 Q HA 0.464 4.803 4.340 -0.002 0.000 0.218 335 Q C 1.225 177.216 176.000 -0.015 0.000 0.822 335 Q CA 0.702 56.497 55.803 -0.014 0.000 0.987 335 Q CB 0.870 29.615 28.738 0.012 0.000 1.144 335 Q HN 1.800 nan 8.270 nan 0.000 0.494 336 G N 0.689 109.488 108.800 -0.002 0.000 2.246 336 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.273 336 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.273 336 G C -0.128 174.804 174.900 0.054 0.000 1.055 336 G CA 0.367 45.486 45.100 0.033 0.000 0.851 336 G HN 0.238 nan 8.290 nan 0.000 0.500 337 S N -0.060 115.658 115.700 0.031 0.000 2.549 337 S HA 0.473 4.942 4.470 -0.002 0.000 0.286 337 S C 0.506 175.105 174.600 -0.002 0.000 1.314 337 S CA 0.545 58.763 58.200 0.031 0.000 1.062 337 S CB 0.902 64.140 63.200 0.064 0.000 0.865 337 S HN 1.264 nan 8.310 nan 0.000 0.498 338 N N -0.094 118.594 118.700 -0.020 0.000 2.823 338 N HA 0.725 5.464 4.740 -0.002 0.000 0.251 338 N C -0.858 174.626 175.510 -0.043 0.000 1.392 338 N CA -1.085 51.910 53.050 -0.093 0.000 0.864 338 N CB 1.129 39.495 38.487 -0.201 0.000 1.481 338 N HN 0.644 nan 8.380 nan 0.000 0.508 339 G N -0.502 108.249 108.800 -0.081 0.000 2.660 339 G HA2 0.732 4.691 3.960 -0.002 0.000 0.294 339 G HA3 0.732 4.691 3.960 -0.002 0.000 0.294 339 G C -1.738 173.126 174.900 -0.060 0.000 1.369 339 G CA -0.803 44.287 45.100 -0.017 0.000 0.912 339 G HN 0.758 nan 8.290 nan 0.000 0.479 340 I N 0.101 120.655 120.570 -0.025 0.000 2.692 340 I HA 0.651 4.820 4.170 -0.002 0.000 0.293 340 I C -1.117 174.967 176.117 -0.054 0.000 1.200 340 I CA -0.666 60.595 61.300 -0.065 0.000 1.036 340 I CB 2.305 40.251 38.000 -0.091 0.000 1.258 340 I HN 0.502 nan 8.210 nan 0.000 0.421 341 S N 8.153 123.823 115.700 -0.049 0.000 2.756 341 S HA 0.660 5.129 4.470 -0.002 0.000 0.303 341 S C -1.136 173.383 174.600 -0.135 0.000 1.135 341 S CA -0.590 57.590 58.200 -0.033 0.000 1.066 341 S CB 0.539 63.806 63.200 0.110 0.000 1.008 341 S HN 0.387 nan 8.310 nan 0.000 0.482 342 I N 5.197 125.635 120.570 -0.221 0.000 2.439 342 I HA 0.306 4.475 4.170 -0.002 0.000 0.285 342 I C -0.558 175.398 176.117 -0.269 0.000 1.021 342 I CA -0.556 60.558 61.300 -0.309 0.000 1.091 342 I CB 0.593 38.423 38.000 -0.282 0.000 1.242 342 I HN 0.854 nan 8.210 nan 0.000 0.439 343 Y N 5.335 125.492 120.300 -0.238 0.000 2.981 343 Y HA -0.249 4.300 4.550 -0.002 0.000 0.204 343 Y C 1.618 177.376 175.900 -0.237 0.000 1.265 343 Y CA 0.661 58.590 58.100 -0.284 0.000 0.941 343 Y CB -1.380 36.677 38.460 -0.671 0.000 1.254 343 Y HN 0.993 nan 8.280 nan 0.000 0.469 344 G N -0.631 108.098 108.800 -0.119 0.000 2.212 344 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.266 344 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.266 344 G C -0.171 174.386 174.900 -0.571 0.000 0.978 344 G CA 0.110 45.069 45.100 -0.234 0.000 0.632 344 G HN 0.629 nan 8.290 nan 0.000 0.537 345 L N 2.763 123.680 121.223 -0.509 0.000 2.257 345 L HA 0.662 5.001 4.340 -0.002 0.000 0.290 345 L C -0.292 176.237 176.870 -0.569 0.000 1.044 345 L CA -1.403 53.171 54.840 -0.444 0.000 0.810 345 L CB 0.474 42.403 42.059 -0.216 0.000 1.193 345 L HN 0.240 nan 8.230 nan 0.000 0.425 346 H N 7.033 126.048 119.070 -0.091 0.000 2.511 346 H HA 0.552 5.106 4.556 -0.002 0.000 0.328 346 H C -0.667 174.610 175.328 -0.085 0.000 1.044 346 H CA -0.458 55.534 56.048 -0.093 0.000 1.212 346 H CB 1.277 30.983 29.762 -0.093 0.000 1.428 346 H HN 0.617 nan 8.280 nan 0.000 0.483 347 M N 2.677 122.274 119.600 -0.004 0.000 2.572 347 M HA 0.557 5.036 4.480 -0.002 0.000 0.299 347 M C -0.427 175.947 176.300 0.124 0.000 1.205 347 M CA -1.300 54.000 55.300 -0.000 0.000 0.876 347 M CB 3.078 35.524 32.600 -0.256 0.000 1.728 347 M HN 0.316 nan 8.290 nan 0.000 0.458 348 V N -0.865 119.187 119.914 0.229 0.000 3.049 348 V HA 0.998 5.117 4.120 -0.002 0.000 0.309 348 V C -0.703 175.486 176.094 0.159 0.000 1.148 348 V CA -0.673 61.738 62.300 0.185 0.000 0.990 348 V CB 1.654 33.509 31.823 0.054 0.000 1.039 348 V HN 1.070 nan 8.190 nan 0.000 0.430 349 S N 0.458 116.153 115.700 -0.008 0.000 2.588 349 S HA 0.891 5.360 4.470 -0.002 0.000 0.269 349 S C -0.792 173.749 174.600 -0.099 0.000 1.157 349 S CA -0.090 58.007 58.200 -0.172 0.000 0.824 349 S CB 2.014 64.869 63.200 -0.575 0.000 1.126 349 S HN 1.989 nan 8.310 nan 0.000 0.464 350 T N -0.083 114.410 114.554 -0.101 0.000 2.942 350 T HA 0.677 5.026 4.350 -0.002 0.000 0.327 350 T C 0.456 175.112 174.700 -0.072 0.000 1.360 350 T CA 1.140 63.217 62.100 -0.039 0.000 1.055 350 T CB 0.582 69.471 68.868 0.035 0.000 1.261 350 T HN 2.644 nan 8.240 nan 0.000 0.485 351 G N 2.266 111.024 108.800 -0.070 0.000 2.562 351 G HA2 -0.154 3.805 3.960 -0.002 0.000 0.250 351 G HA3 -0.154 3.805 3.960 -0.002 0.000 0.250 351 G C -0.925 173.879 174.900 -0.161 0.000 1.269 351 G CA -0.039 44.998 45.100 -0.104 0.000 0.919 351 G HN 0.986 nan 8.290 nan 0.000 0.574 352 L N 1.560 122.677 121.223 -0.177 0.000 2.307 352 L HA 0.566 4.905 4.340 -0.002 0.000 0.282 352 L C 1.483 178.250 176.870 -0.173 0.000 1.051 352 L CA -0.254 54.470 54.840 -0.193 0.000 0.804 352 L CB 1.674 43.602 42.059 -0.219 0.000 1.197 352 L HN 1.000 nan 8.230 nan 0.000 0.431 353 T N -0.914 113.539 114.554 -0.170 0.000 2.788 353 T HA 0.129 4.478 4.350 -0.002 0.000 0.287 353 T C 0.968 175.606 174.700 -0.103 0.000 1.007 353 T CA -0.677 61.343 62.100 -0.132 0.000 1.005 353 T CB 1.026 69.824 68.868 -0.117 0.000 1.012 353 T HN 0.462 nan 8.240 nan 0.000 0.530 354 L N 0.893 122.069 121.223 -0.079 0.000 2.046 354 L HA -0.053 4.285 4.340 -0.002 0.000 0.208 354 L C 2.548 179.389 176.870 -0.049 0.000 1.077 354 L CA 1.790 56.588 54.840 -0.070 0.000 0.747 354 L CB -1.119 40.906 42.059 -0.058 0.000 0.896 354 L HN 0.735 nan 8.230 nan 0.000 0.432 355 E N 0.013 120.189 120.200 -0.040 0.000 2.051 355 E HA -0.292 4.057 4.350 -0.002 0.000 0.192 355 E C 2.156 178.743 176.600 -0.023 0.000 0.991 355 E CA 1.559 57.944 56.400 -0.026 0.000 0.799 355 E CB -0.474 29.212 29.700 -0.022 0.000 0.748 355 E HN 0.584 nan 8.360 nan 0.000 0.449 356 K N 0.826 121.201 120.400 -0.042 0.000 2.103 356 K HA -0.005 4.314 4.320 -0.002 0.000 0.204 356 K C 2.169 178.777 176.600 0.013 0.000 1.052 356 K CA 0.948 57.215 56.287 -0.033 0.000 0.945 356 K CB -0.049 32.402 32.500 -0.081 0.000 0.722 356 K HN 0.075 nan 8.250 nan 0.000 0.443 357 A N 1.738 124.553 122.820 -0.009 0.000 1.883 357 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 357 A C 1.923 179.615 177.584 0.180 0.000 1.186 357 A CA 1.806 53.874 52.037 0.051 0.000 0.624 357 A CB -0.391 18.558 19.000 -0.084 0.000 0.822 357 A HN 0.303 nan 8.150 nan 0.000 0.444 358 K N -0.992 119.453 120.400 0.075 0.000 2.026 358 K HA -0.150 4.168 4.320 -0.002 0.000 0.208 358 K C 2.358 178.987 176.600 0.049 0.000 1.048 358 K CA 1.526 57.849 56.287 0.061 0.000 0.929 358 K CB -0.194 32.316 32.500 0.016 0.000 0.713 358 K HN 0.478 nan 8.250 nan 0.000 0.439 359 R N 1.227 121.748 120.500 0.035 0.000 2.159 359 R HA -0.083 4.256 4.340 -0.002 0.000 0.237 359 R C 1.539 177.854 176.300 0.026 0.000 1.131 359 R CA 1.070 57.182 56.100 0.020 0.000 0.982 359 R CB -0.075 30.231 30.300 0.010 0.000 0.868 359 R HN 0.144 nan 8.270 nan 0.000 0.453 360 L N -0.190 121.075 121.223 0.070 0.000 2.611 360 L HA 0.255 4.593 4.340 -0.002 0.000 0.229 360 L C 0.748 177.585 176.870 -0.055 0.000 1.137 360 L CA 0.422 55.299 54.840 0.061 0.000 0.901 360 L CB 0.533 42.699 42.059 0.178 0.000 1.098 360 L HN 0.624 nan 8.230 nan 0.000 0.456 361 G N -0.240 108.533 108.800 -0.044 0.000 2.132 361 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.228 361 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.228 361 G C -0.066 174.696 174.900 -0.230 0.000 1.000 361 G CA -0.418 44.596 45.100 -0.144 0.000 0.693 361 G HN 0.184 nan 8.290 nan 0.000 0.515 362 F N 0.194 120.129 119.950 -0.025 0.000 2.397 362 F HA 0.508 5.034 4.527 -0.002 0.000 0.331 362 F C 0.719 176.497 175.800 -0.037 0.000 1.090 362 F CA -0.826 57.159 58.000 -0.026 0.000 1.065 362 F CB 1.454 40.435 39.000 -0.031 0.000 1.184 362 F HN -0.025 nan 8.300 nan 0.000 0.499 363 D N 2.705 123.199 120.400 0.156 0.000 2.713 363 D HA 0.292 4.931 4.640 -0.002 0.000 0.229 363 D C -0.188 176.124 176.300 0.021 0.000 1.136 363 D CA 0.004 54.041 54.000 0.062 0.000 1.010 363 D CB -0.255 40.571 40.800 0.043 0.000 1.084 363 D HN 0.527 nan 8.370 nan 0.000 0.495 364 A N 1.138 123.960 122.820 0.003 0.000 2.351 364 A HA 0.721 5.039 4.320 -0.002 0.000 0.257 364 A C 0.038 177.487 177.584 -0.224 0.000 1.087 364 A CA -0.186 51.779 52.037 -0.120 0.000 0.798 364 A CB 0.853 19.799 19.000 -0.091 0.000 1.033 364 A HN 0.496 nan 8.150 nan 0.000 0.488 365 A N 0.311 122.852 122.820 -0.466 0.000 2.527 365 A HA 0.748 5.066 4.320 -0.002 0.000 0.293 365 A C -1.020 176.248 177.584 -0.527 0.000 1.117 365 A CA -0.423 51.302 52.037 -0.519 0.000 0.723 365 A CB 1.452 20.019 19.000 -0.721 0.000 1.313 365 A HN 1.983 nan 8.150 nan 0.000 0.411 366 V N 0.024 119.814 119.914 -0.208 0.000 2.789 366 V HA 0.818 4.937 4.120 -0.002 0.000 0.311 366 V C -0.557 175.633 176.094 0.161 0.000 1.073 366 V CA 0.133 62.427 62.300 -0.011 0.000 0.921 366 V CB 2.214 34.030 31.823 -0.011 0.000 1.009 366 V HN 1.250 nan 8.190 nan 0.000 0.426 367 T N 5.533 120.244 114.554 0.262 0.000 2.809 367 T HA 0.629 4.978 4.350 -0.002 0.000 0.284 367 T C -0.780 174.018 174.700 0.164 0.000 0.992 367 T CA -0.410 61.828 62.100 0.231 0.000 0.957 367 T CB 0.846 69.857 68.868 0.238 0.000 0.942 367 T HN 0.961 nan 8.240 nan 0.000 0.439 368 E N 3.833 124.125 120.200 0.153 0.000 2.359 368 E HA 0.642 4.991 4.350 -0.002 0.000 0.266 368 E C -1.786 174.957 176.600 0.238 0.000 0.920 368 E CA -1.085 55.404 56.400 0.149 0.000 0.788 368 E CB 2.231 31.980 29.700 0.082 0.000 1.279 368 E HN 0.550 nan 8.360 nan 0.000 0.438 369 Y N -0.122 120.201 120.300 0.038 0.000 2.521 369 Y HA 0.315 4.863 4.550 -0.002 0.000 0.332 369 Y C -1.576 174.328 175.900 0.007 0.000 1.121 369 Y CA -0.312 57.815 58.100 0.044 0.000 1.037 369 Y CB 2.766 41.281 38.460 0.093 0.000 1.330 369 Y HN 0.640 nan 8.280 nan 0.000 0.452 370 T N 4.990 119.381 114.554 -0.272 0.000 2.840 370 T HA 0.477 4.826 4.350 -0.002 0.000 0.287 370 T C -1.809 172.758 174.700 -0.221 0.000 0.991 370 T CA -0.531 61.463 62.100 -0.177 0.000 0.964 370 T CB 1.179 69.959 68.868 -0.147 0.000 0.954 370 T HN 0.549 nan 8.240 nan 0.000 0.438 371 D N 1.495 121.869 120.400 -0.043 0.000 2.622 371 D HA 0.260 4.899 4.640 -0.002 0.000 0.255 371 D C -0.887 175.441 176.300 0.046 0.000 1.246 371 D CA -0.617 53.407 54.000 0.039 0.000 0.795 371 D CB 1.473 42.440 40.800 0.278 0.000 1.369 371 D HN 0.218 nan 8.370 nan 0.000 0.425 372 N N 1.215 119.925 118.700 0.016 0.000 2.479 372 N HA -0.004 4.734 4.740 -0.002 0.000 0.257 372 N C 0.754 176.232 175.510 -0.053 0.000 1.232 372 N CA 0.088 53.102 53.050 -0.061 0.000 0.920 372 N CB 1.211 39.648 38.487 -0.083 0.000 1.105 372 N HN 0.454 nan 8.380 nan 0.000 0.444 373 Q N 1.958 121.593 119.800 -0.276 0.000 2.124 373 Q HA -0.068 4.270 4.340 -0.002 0.000 0.202 373 Q C -0.413 175.506 176.000 -0.135 0.000 0.977 373 Q CA 1.757 57.428 55.803 -0.221 0.000 0.850 373 Q CB 0.305 28.528 28.738 -0.858 0.000 0.901 373 Q HN 0.493 nan 8.270 nan 0.000 0.429 374 K N -0.363 119.924 120.400 -0.189 0.000 2.352 374 K HA 0.502 4.821 4.320 -0.002 0.000 0.240 374 K C -2.667 173.808 176.600 -0.208 0.000 1.017 374 K CA -2.543 53.662 56.287 -0.137 0.000 0.851 374 K CB 1.487 33.920 32.500 -0.111 0.000 1.261 374 K HN -0.199 nan 8.250 nan 0.000 0.451 375 P HA -0.069 nan 4.420 nan 0.000 0.266 375 P C 0.051 177.012 177.300 -0.566 0.000 1.195 375 P CA 0.236 62.989 63.100 -0.579 0.000 0.768 375 P CB 0.454 31.420 31.700 -1.223 0.000 0.838 376 E N 2.417 122.412 120.200 -0.342 0.000 2.267 376 E HA -0.186 4.162 4.350 -0.002 0.000 0.197 376 E C 1.413 177.948 176.600 -0.109 0.000 0.998 376 E CA 1.402 57.701 56.400 -0.167 0.000 0.830 376 E CB -0.766 28.898 29.700 -0.059 0.000 0.751 376 E HN 0.633 nan 8.360 nan 0.000 0.491 377 F N 0.265 120.215 119.950 -0.001 0.000 2.748 377 F HA 0.149 4.675 4.527 -0.002 0.000 0.299 377 F C 0.888 176.678 175.800 -0.017 0.000 1.154 377 F CA -0.612 57.383 58.000 -0.009 0.000 1.446 377 F CB -0.278 38.720 39.000 -0.005 0.000 1.112 377 F HN -0.243 nan 8.300 nan 0.000 0.584 378 I N 2.806 123.343 120.570 -0.055 0.000 2.517 378 I HA -0.001 4.167 4.170 -0.002 0.000 0.285 378 I C 1.279 177.403 176.117 0.011 0.000 1.106 378 I CA 0.053 61.368 61.300 0.025 0.000 1.402 378 I CB 0.500 38.455 38.000 -0.076 0.000 1.399 378 I HN 0.253 nan 8.210 nan 0.000 0.535 379 E N 5.236 125.447 120.200 0.018 0.000 2.150 379 E HA -0.098 4.250 4.350 -0.002 0.000 0.193 379 E C -0.014 176.320 176.600 -0.444 0.000 0.985 379 E CA 1.288 57.574 56.400 -0.191 0.000 0.814 379 E CB 0.081 29.670 29.700 -0.185 0.000 0.752 379 E HN 0.649 nan 8.360 nan 0.000 0.466 380 H N -2.535 116.587 119.070 0.087 0.000 2.928 380 H HA 0.478 5.033 4.556 -0.002 0.000 0.371 380 H C 0.579 175.980 175.328 0.121 0.000 1.186 380 H CA -0.204 55.901 56.048 0.096 0.000 1.134 380 H CB 1.970 31.788 29.762 0.093 0.000 1.824 380 H HN 0.063 nan 8.280 nan 0.000 0.554 381 G N 1.029 109.996 108.800 0.278 0.000 2.179 381 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 381 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 381 G C 0.019 175.110 174.900 0.320 0.000 1.010 381 G CA 0.348 45.618 45.100 0.283 0.000 0.736 381 G HN 0.613 nan 8.290 nan 0.000 0.513 382 N N 0.162 118.991 118.700 0.215 0.000 2.476 382 N HA 0.842 5.581 4.740 -0.002 0.000 0.276 382 N C -0.182 175.461 175.510 0.221 0.000 1.204 382 N CA -0.089 53.001 53.050 0.067 0.000 0.974 382 N CB 0.874 39.344 38.487 -0.029 0.000 1.204 382 N HN 0.783 nan 8.380 nan 0.000 0.543 383 F N -2.248 117.740 119.950 0.063 0.000 2.740 383 F HA 0.456 4.982 4.527 -0.002 0.000 0.312 383 F C -3.126 172.701 175.800 0.044 0.000 1.121 383 F CA -1.571 56.460 58.000 0.052 0.000 0.977 383 F CB 0.641 39.679 39.000 0.063 0.000 1.265 383 F HN 0.225 nan 8.300 nan 0.000 0.443 384 P HA 0.460 nan 4.420 nan 0.000 0.277 384 P C -1.207 176.170 177.300 0.129 0.000 1.240 384 P CA -0.328 62.812 63.100 0.067 0.000 0.798 384 P CB 2.413 34.138 31.700 0.042 0.000 0.979 385 V N 2.049 121.936 119.914 -0.045 0.000 2.709 385 V HA 0.371 4.490 4.120 -0.002 0.000 0.308 385 V C 0.126 176.055 176.094 -0.276 0.000 1.062 385 V CA -0.370 61.827 62.300 -0.172 0.000 0.901 385 V CB 2.223 33.748 31.823 -0.496 0.000 1.003 385 V HN 0.516 nan 8.190 nan 0.000 0.425 386 T N 5.648 120.092 114.554 -0.183 0.000 2.779 386 T HA 0.677 5.026 4.350 -0.002 0.000 0.280 386 T C -0.578 174.046 174.700 -0.126 0.000 0.987 386 T CA -0.107 61.918 62.100 -0.126 0.000 0.966 386 T CB 1.181 70.015 68.868 -0.057 0.000 0.933 386 T HN 0.579 nan 8.240 nan 0.000 0.442 387 I N 2.761 123.289 120.570 -0.070 0.000 2.545 387 I HA 0.569 4.738 4.170 -0.002 0.000 0.292 387 I C -1.182 174.941 176.117 0.011 0.000 1.040 387 I CA -0.881 60.402 61.300 -0.029 0.000 1.068 387 I CB 1.492 39.538 38.000 0.077 0.000 1.251 387 I HN 0.424 nan 8.210 nan 0.000 0.424 388 K N 8.055 128.427 120.400 -0.046 0.000 2.463 388 K HA 0.582 4.901 4.320 -0.002 0.000 0.255 388 K C -1.358 175.191 176.600 -0.084 0.000 0.942 388 K CA -0.477 55.796 56.287 -0.024 0.000 0.814 388 K CB 2.235 34.722 32.500 -0.022 0.000 1.122 388 K HN 0.497 nan 8.250 nan 0.000 0.425 389 I N 3.513 124.088 120.570 0.008 0.000 2.382 389 I HA 0.247 4.416 4.170 -0.002 0.000 0.286 389 I C -0.487 175.722 176.117 0.154 0.000 1.002 389 I CA -1.151 60.171 61.300 0.037 0.000 1.135 389 I CB 1.717 39.800 38.000 0.138 0.000 1.288 389 I HN 0.185 nan 8.210 nan 0.000 0.448 390 V N 7.479 127.441 119.914 0.080 0.000 2.439 390 V HA 0.417 4.535 4.120 -0.002 0.000 0.282 390 V C -0.673 175.500 176.094 0.131 0.000 1.039 390 V CA -0.427 61.900 62.300 0.044 0.000 0.913 390 V CB 1.100 32.883 31.823 -0.066 0.000 0.983 390 V HN 0.626 nan 8.190 nan 0.000 0.460 391 Y N 0.942 121.228 120.300 -0.023 0.000 2.588 391 Y HA 0.638 5.187 4.550 -0.002 0.000 0.343 391 Y C -0.707 175.187 175.900 -0.010 0.000 1.065 391 Y CA -1.926 56.164 58.100 -0.017 0.000 1.038 391 Y CB 1.197 39.665 38.460 0.014 0.000 1.297 391 Y HN 0.513 nan 8.280 nan 0.000 0.467 392 D N 2.237 122.695 120.400 0.097 0.000 2.338 392 D HA 0.140 4.779 4.640 -0.002 0.000 0.255 392 D C 0.379 176.767 176.300 0.148 0.000 1.237 392 D CA 0.100 54.143 54.000 0.071 0.000 0.883 392 D CB 1.206 42.076 40.800 0.116 0.000 1.087 392 D HN 0.771 nan 8.370 nan 0.000 0.485 393 K N 2.616 123.045 120.400 0.048 0.000 2.160 393 K HA -0.204 4.115 4.320 -0.002 0.000 0.206 393 K C 1.192 177.870 176.600 0.131 0.000 1.047 393 K CA 1.388 57.746 56.287 0.119 0.000 0.930 393 K CB 0.141 32.659 32.500 0.030 0.000 0.720 393 K HN 0.426 nan 8.250 nan 0.000 0.450 394 D N 0.288 120.750 120.400 0.104 0.000 2.092 394 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 394 D C 1.861 178.219 176.300 0.096 0.000 0.978 394 D CA 1.954 56.009 54.000 0.091 0.000 0.861 394 D CB -0.049 40.801 40.800 0.083 0.000 1.005 394 D HN 0.111 nan 8.370 nan 0.000 0.450 395 S N -1.311 114.453 115.700 0.107 0.000 2.489 395 S HA 0.034 4.503 4.470 -0.002 0.000 0.228 395 S C 0.921 175.580 174.600 0.098 0.000 0.995 395 S CA 0.305 58.563 58.200 0.096 0.000 0.934 395 S CB 0.009 63.271 63.200 0.103 0.000 0.771 395 S HN 0.296 nan 8.310 nan 0.000 0.522 396 R N 0.146 120.727 120.500 0.134 0.000 3.840 396 R HA -0.159 4.180 4.340 -0.002 0.000 0.464 396 R C 0.128 176.503 176.300 0.125 0.000 0.986 396 R CA 1.549 57.736 56.100 0.145 0.000 1.305 396 R CB -2.488 27.857 30.300 0.075 0.000 1.950 396 R HN 0.887 nan 8.270 nan 0.000 0.526 397 R N 1.579 122.146 120.500 0.111 0.000 2.543 397 R HA 0.436 4.774 4.340 -0.002 0.000 0.277 397 R C 0.409 176.771 176.300 0.104 0.000 1.074 397 R CA -0.431 55.719 56.100 0.085 0.000 1.076 397 R CB 0.521 30.859 30.300 0.064 0.000 0.993 397 R HN 0.091 nan 8.270 nan 0.000 0.459 398 I N 4.167 124.793 120.570 0.093 0.000 2.618 398 I HA -0.098 4.071 4.170 -0.002 0.000 0.284 398 I C 1.022 177.164 176.117 0.041 0.000 1.146 398 I CA 0.114 61.484 61.300 0.116 0.000 1.425 398 I CB 0.700 38.783 38.000 0.140 0.000 1.383 398 I HN 0.693 nan 8.210 nan 0.000 0.562 399 L N 5.862 127.083 121.223 -0.003 0.000 2.609 399 L HA 0.422 4.761 4.340 -0.002 0.000 0.230 399 L C 0.878 177.684 176.870 -0.106 0.000 1.087 399 L CA -0.025 54.739 54.840 -0.128 0.000 0.874 399 L CB 0.109 42.009 42.059 -0.264 0.000 1.114 399 L HN 0.806 nan 8.230 nan 0.000 0.488 400 G N -0.407 108.364 108.800 -0.047 0.000 2.368 400 G HA2 0.644 4.603 3.960 -0.002 0.000 0.293 400 G HA3 0.644 4.603 3.960 -0.002 0.000 0.293 400 G C -2.204 172.638 174.900 -0.096 0.000 1.467 400 G CA 0.111 45.168 45.100 -0.071 0.000 0.804 400 G HN 0.036 nan 8.290 nan 0.000 0.535 401 A N -0.407 122.302 122.820 -0.185 0.000 2.594 401 A HA 0.916 5.235 4.320 -0.002 0.000 0.295 401 A C -0.967 176.442 177.584 -0.293 0.000 1.071 401 A CA -0.535 51.276 52.037 -0.376 0.000 0.685 401 A CB 1.933 20.347 19.000 -0.977 0.000 1.285 401 A HN 0.800 nan 8.150 nan 0.000 0.405 402 Q N 0.356 120.005 119.800 -0.253 0.000 2.379 402 Q HA 0.778 5.117 4.340 -0.002 0.000 0.278 402 Q C -1.323 174.634 176.000 -0.073 0.000 1.068 402 Q CA -0.368 55.371 55.803 -0.107 0.000 0.816 402 Q CB 2.827 31.555 28.738 -0.016 0.000 1.387 402 Q HN 0.758 nan 8.270 nan 0.000 0.413 403 M N 1.073 120.685 119.600 0.020 0.000 2.433 403 M HA 0.848 5.327 4.480 -0.002 0.000 0.290 403 M C -1.650 174.680 176.300 0.050 0.000 1.173 403 M CA -0.776 54.528 55.300 0.007 0.000 0.905 403 M CB 2.596 35.204 32.600 0.014 0.000 1.692 403 M HN 0.747 nan 8.290 nan 0.000 0.462 404 A N 1.880 124.706 122.820 0.009 0.000 2.488 404 A HA 1.018 5.337 4.320 -0.002 0.000 0.298 404 A C -1.557 176.030 177.584 0.007 0.000 1.044 404 A CA -0.357 51.681 52.037 0.002 0.000 0.693 404 A CB 1.726 20.712 19.000 -0.024 0.000 1.272 404 A HN 1.110 nan 8.150 nan 0.000 0.402 405 A N 1.174 124.009 122.820 0.024 0.000 2.586 405 A HA 0.705 5.024 4.320 -0.002 0.000 0.290 405 A C -0.006 177.589 177.584 0.018 0.000 1.086 405 A CA -0.630 51.437 52.037 0.050 0.000 0.665 405 A CB 0.665 19.742 19.000 0.129 0.000 1.279 405 A HN 0.753 nan 8.150 nan 0.000 0.423 406 R N -0.054 120.440 120.500 -0.011 0.000 2.313 406 R HA 0.160 4.499 4.340 -0.002 0.000 0.199 406 R C -0.472 175.817 176.300 -0.018 0.000 0.958 406 R CA 0.544 56.629 56.100 -0.025 0.000 1.047 406 R CB 0.230 30.526 30.300 -0.007 0.000 0.955 406 R HN 0.587 nan 8.270 nan 0.000 0.481 407 E N 0.237 120.264 120.200 -0.288 0.000 2.369 407 E HA 0.081 4.429 4.350 -0.002 0.000 0.270 407 E C -1.356 174.988 176.600 -0.428 0.000 0.909 407 E CA -0.813 55.266 56.400 -0.535 0.000 0.775 407 E CB 1.442 30.361 29.700 -1.303 0.000 1.270 407 E HN -0.137 nan 8.360 nan 0.000 0.445 408 D N 1.504 121.610 120.400 -0.490 0.000 2.348 408 D HA 0.069 4.707 4.640 -0.002 0.000 0.259 408 D C 0.512 176.738 176.300 -0.124 0.000 1.296 408 D CA 0.036 53.822 54.000 -0.356 0.000 0.931 408 D CB 0.212 40.787 40.800 -0.375 0.000 1.067 408 D HN 0.222 nan 8.370 nan 0.000 0.503 409 V N 1.490 121.391 119.914 -0.022 0.000 3.176 409 V HA 0.104 4.223 4.120 -0.002 0.000 0.332 409 V C 1.763 177.883 176.094 0.044 0.000 1.414 409 V CA 0.364 62.719 62.300 0.092 0.000 1.133 409 V CB -0.349 31.614 31.823 0.233 0.000 1.088 409 V HN 0.432 nan 8.190 nan 0.000 0.473 410 S N 0.816 116.501 115.700 -0.027 0.000 2.402 410 S HA -0.253 4.216 4.470 -0.002 0.000 0.233 410 S C 1.885 176.363 174.600 -0.202 0.000 1.030 410 S CA 1.917 60.069 58.200 -0.080 0.000 1.003 410 S CB -0.607 62.543 63.200 -0.084 0.000 0.813 410 S HN 0.490 nan 8.310 nan 0.000 0.477 411 M N 1.515 121.030 119.600 -0.143 0.000 2.202 411 M HA -0.025 4.454 4.480 -0.002 0.000 0.262 411 M C 2.464 178.671 176.300 -0.156 0.000 1.063 411 M CA 1.497 56.693 55.300 -0.175 0.000 1.097 411 M CB -2.036 30.573 32.600 0.015 0.000 1.382 411 M HN 0.610 nan 8.290 nan 0.000 0.413 412 G N -0.134 108.659 108.800 -0.012 0.000 2.470 412 G HA2 -0.180 3.778 3.960 -0.002 0.000 0.220 412 G HA3 -0.180 3.778 3.960 -0.002 0.000 0.220 412 G C 1.470 176.475 174.900 0.175 0.000 1.121 412 G CA 0.299 45.465 45.100 0.110 0.000 0.766 412 G HN 0.395 nan 8.290 nan 0.000 0.553 413 I N 0.353 120.948 120.570 0.042 0.000 2.676 413 I HA -0.030 4.139 4.170 -0.002 0.000 0.259 413 I C 2.283 178.497 176.117 0.163 0.000 1.194 413 I CA 0.519 61.905 61.300 0.143 0.000 1.473 413 I CB -0.148 37.855 38.000 0.006 0.000 1.096 413 I HN 0.156 nan 8.210 nan 0.000 0.443 414 H N -0.483 118.666 119.070 0.132 0.000 2.353 414 H HA -0.184 4.371 4.556 -0.002 0.000 0.300 414 H C 2.151 177.511 175.328 0.052 0.000 1.090 414 H CA 1.862 57.955 56.048 0.075 0.000 1.327 414 H CB -0.671 29.114 29.762 0.040 0.000 1.383 414 H HN 0.370 nan 8.280 nan 0.000 0.508 415 M N -0.022 119.653 119.600 0.125 0.000 2.149 415 M HA -0.176 4.303 4.480 -0.002 0.000 0.261 415 M C 1.484 177.699 176.300 -0.141 0.000 1.064 415 M CA 1.624 56.885 55.300 -0.064 0.000 1.102 415 M CB -0.185 32.283 32.600 -0.219 0.000 1.369 415 M HN 0.061 nan 8.290 nan 0.000 0.408 416 F N -0.688 119.292 119.950 0.051 0.000 2.367 416 F HA -0.104 4.421 4.527 -0.002 0.000 0.298 416 F C 2.882 178.701 175.800 0.033 0.000 1.094 416 F CA 1.296 59.318 58.000 0.035 0.000 1.409 416 F CB -0.634 38.383 39.000 0.030 0.000 1.064 416 F HN 0.237 nan 8.300 nan 0.000 0.528 417 S N 0.436 116.262 115.700 0.211 0.000 2.355 417 S HA -0.179 4.289 4.470 -0.002 0.000 0.222 417 S C 2.103 176.757 174.600 0.089 0.000 1.031 417 S CA 1.132 59.415 58.200 0.138 0.000 0.993 417 S CB -0.508 62.779 63.200 0.145 0.000 0.859 417 S HN 0.278 nan 8.310 nan 0.000 0.453 418 L N 1.921 123.186 121.223 0.069 0.000 2.046 418 L HA 0.139 4.478 4.340 -0.002 0.000 0.208 418 L C 2.538 179.422 176.870 0.024 0.000 1.077 418 L CA 2.035 56.897 54.840 0.036 0.000 0.747 418 L CB -1.269 40.800 42.059 0.016 0.000 0.896 418 L HN 0.343 nan 8.230 nan 0.000 0.432 419 A N -0.124 122.701 122.820 0.007 0.000 1.892 419 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 419 A C 2.276 179.882 177.584 0.037 0.000 1.188 419 A CA 2.426 54.462 52.037 -0.001 0.000 0.631 419 A CB -0.965 18.015 19.000 -0.034 0.000 0.822 419 A HN 0.528 nan 8.150 nan 0.000 0.447 420 I N -0.755 119.853 120.570 0.063 0.000 2.252 420 I HA -0.275 3.894 4.170 -0.002 0.000 0.245 420 I C 2.810 178.954 176.117 0.045 0.000 1.102 420 I CA 1.657 62.988 61.300 0.051 0.000 1.385 420 I CB -0.406 37.621 38.000 0.046 0.000 1.064 420 I HN 0.566 nan 8.210 nan 0.000 0.414 421 Q N 1.067 120.896 119.800 0.050 0.000 2.096 421 Q HA -0.235 4.104 4.340 -0.002 0.000 0.204 421 Q C 1.710 177.745 176.000 0.057 0.000 0.982 421 Q CA 1.517 57.355 55.803 0.059 0.000 0.850 421 Q CB 0.097 28.868 28.738 0.056 0.000 0.901 421 Q HN 0.414 nan 8.270 nan 0.000 0.422 422 E N -0.779 119.446 120.200 0.042 0.000 2.481 422 E HA 0.045 4.394 4.350 -0.002 0.000 0.195 422 E C 0.870 177.491 176.600 0.036 0.000 1.047 422 E CA 0.779 57.200 56.400 0.034 0.000 0.867 422 E CB 0.443 30.155 29.700 0.019 0.000 0.858 422 E HN 0.598 nan 8.360 nan 0.000 0.513 423 G N 1.332 110.156 108.800 0.041 0.000 2.160 423 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.244 423 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.244 423 G C 0.379 175.299 174.900 0.033 0.000 1.022 423 G CA 0.341 45.466 45.100 0.042 0.000 0.741 423 G HN 0.164 nan 8.290 nan 0.000 0.508 424 V N 1.639 121.567 119.914 0.024 0.000 2.655 424 V HA 0.470 4.589 4.120 -0.002 0.000 0.300 424 V C 1.470 177.576 176.094 0.019 0.000 1.044 424 V CA 0.610 62.917 62.300 0.011 0.000 1.095 424 V CB 1.065 32.883 31.823 -0.009 0.000 0.952 424 V HN 0.785 nan 8.190 nan 0.000 0.485 425 T N 2.228 116.787 114.554 0.009 0.000 2.899 425 T HA 0.337 4.686 4.350 -0.002 0.000 0.284 425 T C 1.032 175.717 174.700 -0.025 0.000 1.004 425 T CA -0.503 61.601 62.100 0.007 0.000 1.043 425 T CB 1.135 70.006 68.868 0.004 0.000 1.013 425 T HN 0.383 nan 8.240 nan 0.000 0.518 426 I N 0.700 121.232 120.570 -0.064 0.000 2.361 426 I HA -0.042 4.127 4.170 -0.002 0.000 0.251 426 I C 2.082 178.114 176.117 -0.141 0.000 1.133 426 I CA 1.530 62.734 61.300 -0.159 0.000 1.413 426 I CB -0.638 37.075 38.000 -0.478 0.000 1.073 426 I HN 0.779 nan 8.210 nan 0.000 0.424 427 E N 0.421 120.557 120.200 -0.107 0.000 2.028 427 E HA -0.225 4.124 4.350 -0.002 0.000 0.191 427 E C 2.219 178.784 176.600 -0.058 0.000 0.988 427 E CA 1.365 57.718 56.400 -0.078 0.000 0.799 427 E CB -0.322 29.348 29.700 -0.051 0.000 0.755 427 E HN 0.407 nan 8.360 nan 0.000 0.447 428 K N 0.220 120.593 120.400 -0.045 0.000 2.097 428 K HA -0.154 4.164 4.320 -0.002 0.000 0.206 428 K C 2.052 178.621 176.600 -0.051 0.000 1.049 428 K CA 0.884 57.148 56.287 -0.039 0.000 0.933 428 K CB -0.165 32.318 32.500 -0.028 0.000 0.717 428 K HN 0.063 nan 8.250 nan 0.000 0.442 429 L N 0.942 122.130 121.223 -0.057 0.000 2.046 429 L HA -0.119 4.220 4.340 -0.002 0.000 0.208 429 L C 2.181 179.006 176.870 -0.075 0.000 1.077 429 L CA 2.001 56.798 54.840 -0.072 0.000 0.747 429 L CB -0.650 41.374 42.059 -0.059 0.000 0.896 429 L HN 0.231 nan 8.230 nan 0.000 0.432 430 A N -0.752 122.025 122.820 -0.070 0.000 1.986 430 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 430 A C 2.119 179.659 177.584 -0.074 0.000 1.171 430 A CA 2.110 54.104 52.037 -0.072 0.000 0.640 430 A CB -0.832 18.125 19.000 -0.070 0.000 0.811 430 A HN 0.513 nan 8.150 nan 0.000 0.451 431 L N -0.273 120.910 121.223 -0.066 0.000 2.607 431 L HA 0.065 4.404 4.340 -0.002 0.000 0.228 431 L C 0.289 177.119 176.870 -0.066 0.000 1.123 431 L CA -0.360 54.441 54.840 -0.064 0.000 0.890 431 L CB -0.197 41.833 42.059 -0.048 0.000 1.103 431 L HN 0.114 nan 8.230 nan 0.000 0.468 432 T N 0.381 114.891 114.554 -0.074 0.000 2.946 432 T HA -0.095 4.253 4.350 -0.002 0.000 0.311 432 T C 0.223 174.880 174.700 -0.071 0.000 1.063 432 T CA 0.007 62.064 62.100 -0.073 0.000 1.139 432 T CB 0.566 69.378 68.868 -0.094 0.000 0.994 432 T HN 0.072 nan 8.240 nan 0.000 0.547 433 D N 3.266 123.638 120.400 -0.047 0.000 2.357 433 D HA 0.023 4.661 4.640 -0.002 0.000 0.265 433 D C -0.460 175.830 176.300 -0.017 0.000 1.334 433 D CA -0.261 53.723 54.000 -0.026 0.000 0.984 433 D CB -0.201 40.598 40.800 -0.000 0.000 1.077 433 D HN 0.180 nan 8.370 nan 0.000 0.514 434 I N 6.061 126.598 120.570 -0.055 0.000 2.328 434 I HA 0.191 4.360 4.170 -0.002 0.000 0.287 434 I C 0.480 176.547 176.117 -0.084 0.000 1.012 434 I CA -1.037 60.205 61.300 -0.095 0.000 1.195 434 I CB -0.185 37.700 38.000 -0.193 0.000 1.350 434 I HN 0.279 nan 8.210 nan 0.000 0.464 435 F N 6.772 126.732 119.950 0.017 0.000 2.587 435 F HA 0.352 4.878 4.527 -0.002 0.000 0.327 435 F C -0.810 175.074 175.800 0.139 0.000 1.232 435 F CA -0.249 57.788 58.000 0.060 0.000 1.353 435 F CB 0.247 39.279 39.000 0.055 0.000 1.156 435 F HN 0.311 nan 8.300 nan 0.000 0.599 436 F N 3.776 123.826 119.950 0.168 0.000 2.557 436 F HA 0.693 5.219 4.527 -0.002 0.000 0.316 436 F C -2.200 173.758 175.800 0.263 0.000 1.141 436 F CA -1.762 56.264 58.000 0.042 0.000 0.922 436 F CB 1.550 40.528 39.000 -0.037 0.000 1.194 436 F HN 0.710 nan 8.300 nan 0.000 0.443 437 L N 9.972 130.877 121.223 -0.529 0.000 2.580 437 L HA 0.559 4.898 4.340 -0.002 0.000 0.266 437 L C -2.077 174.495 176.870 -0.496 0.000 0.955 437 L CA -1.520 52.963 54.840 -0.595 0.000 0.886 437 L CB 2.297 44.256 42.059 -0.167 0.000 1.263 437 L HN 0.345 nan 8.230 nan 0.000 0.406 438 P HA -0.210 nan 4.420 nan 0.000 0.218 438 P C 0.741 177.964 177.300 -0.129 0.000 1.146 438 P CA 1.579 64.606 63.100 -0.121 0.000 0.813 438 P CB 0.085 31.823 31.700 0.062 0.000 0.778 439 H N -2.071 116.878 119.070 -0.202 0.000 2.491 439 H HA 0.058 4.613 4.556 -0.002 0.000 0.290 439 H C 1.720 177.099 175.328 0.084 0.000 1.050 439 H CA 1.181 57.123 56.048 -0.176 0.000 1.309 439 H CB -0.467 29.007 29.762 -0.480 0.000 1.392 439 H HN 0.269 nan 8.280 nan 0.000 0.554 440 F N -0.627 119.442 119.950 0.198 0.000 2.592 440 F HA 0.167 4.693 4.527 -0.002 0.000 0.280 440 F C 0.536 176.384 175.800 0.080 0.000 1.083 440 F CA -0.493 57.618 58.000 0.186 0.000 1.365 440 F CB 0.574 39.779 39.000 0.341 0.000 1.100 440 F HN 0.181 nan 8.300 nan 0.000 0.633 441 N N -0.387 118.442 118.700 0.215 0.000 3.364 441 N HA 0.267 5.006 4.740 -0.002 0.000 0.294 441 N C -1.618 173.985 175.510 0.155 0.000 1.562 441 N CA -1.030 52.061 53.050 0.068 0.000 0.862 441 N CB 1.030 39.450 38.487 -0.111 0.000 1.691 441 N HN -0.203 nan 8.380 nan 0.000 0.572 442 K N -0.763 119.672 120.400 0.059 0.000 2.123 442 K HA 0.426 4.745 4.320 -0.002 0.000 0.248 442 K C -1.845 174.685 176.600 -0.117 0.000 0.969 442 K CA -1.891 54.418 56.287 0.037 0.000 0.882 442 K CB 1.368 33.853 32.500 -0.025 0.000 1.080 442 K HN 0.296 nan 8.250 nan 0.000 0.441 443 P HA -0.133 nan 4.420 nan 0.000 0.215 443 P C -0.319 176.674 177.300 -0.513 0.000 1.157 443 P CA 1.307 63.872 63.100 -0.891 0.000 0.863 443 P CB 0.162 31.274 31.700 -0.980 0.000 0.787 444 Y N 0.262 120.394 120.300 -0.280 0.000 2.888 444 Y HA 0.175 4.724 4.550 -0.002 0.000 0.341 444 Y C 0.828 176.620 175.900 -0.180 0.000 1.241 444 Y CA -1.376 56.603 58.100 -0.202 0.000 1.440 444 Y CB -1.425 36.941 38.460 -0.157 0.000 1.517 444 Y HN -0.005 nan 8.280 nan 0.000 0.518 445 N N -1.135 117.474 118.700 -0.152 0.000 2.340 445 N HA -0.124 4.615 4.740 -0.002 0.000 0.236 445 N C 0.801 176.195 175.510 -0.195 0.000 1.296 445 N CA -0.234 52.679 53.050 -0.228 0.000 0.896 445 N CB 0.338 38.588 38.487 -0.396 0.000 1.127 445 N HN 0.454 nan 8.380 nan 0.000 0.442 446 Y N -1.604 118.702 120.300 0.009 0.000 2.403 446 Y HA 0.082 4.630 4.550 -0.002 0.000 0.291 446 Y C 1.538 177.426 175.900 -0.019 0.000 1.143 446 Y CA 0.444 58.563 58.100 0.031 0.000 1.257 446 Y CB -0.607 37.984 38.460 0.219 0.000 0.984 446 Y HN 0.461 nan 8.280 nan 0.000 0.550 447 I N 0.454 121.002 120.570 -0.037 0.000 2.193 447 I HA -0.230 3.939 4.170 -0.002 0.000 0.240 447 I C 2.253 178.362 176.117 -0.014 0.000 1.084 447 I CA 1.751 63.106 61.300 0.091 0.000 1.365 447 I CB -0.622 37.386 38.000 0.015 0.000 1.064 447 I HN 0.219 nan 8.210 nan 0.000 0.410 448 T N 1.065 115.549 114.554 -0.116 0.000 2.720 448 T HA -0.173 4.176 4.350 -0.002 0.000 0.268 448 T C 1.951 176.569 174.700 -0.138 0.000 1.037 448 T CA 1.312 63.337 62.100 -0.124 0.000 1.144 448 T CB -0.127 68.644 68.868 -0.163 0.000 0.864 448 T HN 0.138 nan 8.240 nan 0.000 0.444 449 M N 1.129 120.586 119.600 -0.238 0.000 2.117 449 M HA 0.046 4.524 4.480 -0.002 0.000 0.262 449 M C 2.817 178.889 176.300 -0.380 0.000 1.065 449 M CA 1.374 56.409 55.300 -0.442 0.000 1.114 449 M CB -1.542 30.425 32.600 -1.056 0.000 1.361 449 M HN 0.326 nan 8.290 nan 0.000 0.408 450 A N 0.094 122.772 122.820 -0.236 0.000 1.902 450 A HA 0.026 4.345 4.320 -0.002 0.000 0.217 450 A C 2.434 180.017 177.584 -0.000 0.000 1.181 450 A CA 2.080 54.112 52.037 -0.009 0.000 0.623 450 A CB -0.891 18.189 19.000 0.133 0.000 0.818 450 A HN 0.472 nan 8.150 nan 0.000 0.443 451 A N -0.360 122.449 122.820 -0.019 0.000 1.898 451 A HA 0.005 4.324 4.320 -0.002 0.000 0.216 451 A C 2.142 179.678 177.584 -0.079 0.000 1.181 451 A CA 1.421 53.429 52.037 -0.048 0.000 0.620 451 A CB -0.562 18.414 19.000 -0.040 0.000 0.819 451 A HN 0.458 nan 8.150 nan 0.000 0.442 452 L N -0.771 120.410 121.223 -0.070 0.000 2.141 452 L HA -0.073 4.266 4.340 -0.002 0.000 0.209 452 L C 2.536 179.384 176.870 -0.036 0.000 1.094 452 L CA 0.864 55.672 54.840 -0.054 0.000 0.763 452 L CB -0.444 41.589 42.059 -0.043 0.000 0.908 452 L HN 0.497 nan 8.230 nan 0.000 0.437 453 G N -0.261 108.524 108.800 -0.026 0.000 2.848 453 G HA2 0.146 4.105 3.960 -0.002 0.000 0.208 453 G HA3 0.146 4.105 3.960 -0.002 0.000 0.208 453 G C 0.759 175.685 174.900 0.043 0.000 1.152 453 G CA 0.295 45.411 45.100 0.026 0.000 0.789 453 G HN 0.349 nan 8.290 nan 0.000 0.531 454 A N -0.117 122.698 122.820 -0.008 0.000 2.540 454 A HA 0.492 4.811 4.320 -0.002 0.000 0.239 454 A C 0.972 178.589 177.584 0.055 0.000 1.061 454 A CA 0.464 52.493 52.037 -0.014 0.000 0.758 454 A CB 0.630 19.437 19.000 -0.322 0.000 0.991 454 A HN 0.263 nan 8.150 nan 0.000 0.502 455 K N 0.800 121.301 120.400 0.170 0.000 3.956 455 K HA 0.176 4.495 4.320 -0.002 0.000 0.194 455 K C 0.433 177.143 176.600 0.182 0.000 1.153 455 K CA 0.277 56.647 56.287 0.138 0.000 1.676 455 K CB -0.256 32.316 32.500 0.119 0.000 2.322 455 K HN 0.801 nan 8.250 nan 0.000 0.493 456 D N 0.000 120.510 120.400 0.183 0.000 6.856 456 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 456 D CA 0.000 54.095 54.000 0.158 0.000 0.868 456 D CB 0.000 40.856 40.800 0.093 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683