REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bc1_1_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 0.000 174.939 174.900 0.066 0.000 0.946 -16 G CA 0.000 45.166 45.100 0.110 0.000 0.502 -15 Q N 1.300 121.138 119.800 0.063 0.000 2.700 -15 Q HA 0.405 4.744 4.340 -0.002 0.000 0.249 -15 Q C 0.007 176.024 176.000 0.029 0.000 1.033 -15 Q CA -0.396 55.424 55.803 0.030 0.000 0.804 -15 Q CB 1.532 30.275 28.738 0.009 0.000 1.164 -15 Q HN 0.620 nan 8.270 nan 0.000 0.500 -14 Q N 1.553 121.368 119.800 0.025 0.000 2.212 -14 Q HA 0.741 5.080 4.340 -0.002 0.000 0.238 -14 Q C -0.340 175.664 176.000 0.006 0.000 0.955 -14 Q CA -0.111 55.703 55.803 0.019 0.000 0.906 -14 Q CB 1.462 30.210 28.738 0.016 0.000 1.215 -14 Q HN 0.604 nan 8.270 nan 0.000 0.478 -13 M N -2.188 117.414 119.600 0.002 0.000 2.895 -13 M HA 0.716 5.195 4.480 -0.002 0.000 0.271 -13 M C -0.461 175.833 176.300 -0.011 0.000 1.174 -13 M CA -0.925 54.371 55.300 -0.006 0.000 0.816 -13 M CB 0.900 33.496 32.600 -0.007 0.000 1.647 -13 M HN 0.536 nan 8.290 nan 0.000 0.506 -12 G N 0.763 109.552 108.800 -0.019 0.000 2.580 -12 G HA2 0.505 4.464 3.960 -0.002 0.000 0.225 -12 G HA3 0.505 4.464 3.960 -0.002 0.000 0.225 -12 G C -0.576 174.307 174.900 -0.028 0.000 1.521 -12 G CA -0.926 44.158 45.100 -0.026 0.000 1.068 -12 G HN 0.757 nan 8.290 nan 0.000 0.564 -11 R N -0.193 120.282 120.500 -0.040 0.000 2.694 -11 R HA 0.308 4.647 4.340 -0.002 0.000 0.268 -11 R C 0.830 177.117 176.300 -0.023 0.000 1.061 -11 R CA 0.272 56.347 56.100 -0.041 0.000 1.133 -11 R CB 0.417 30.674 30.300 -0.072 0.000 1.020 -11 R HN 0.656 nan 8.270 nan 0.000 0.475 -10 T N -0.915 113.654 114.554 0.025 0.000 2.816 -10 T HA 0.147 4.496 4.350 -0.002 0.000 0.282 -10 T C 1.521 176.159 174.700 -0.104 0.000 0.993 -10 T CA -0.815 61.286 62.100 0.001 0.000 0.994 -10 T CB 0.535 69.515 68.868 0.186 0.000 1.025 -10 T HN 0.672 nan 8.240 nan 0.000 0.529 -9 L N -1.476 119.579 121.223 -0.280 0.000 2.551 -9 L HA 0.179 4.518 4.340 -0.002 0.000 0.228 -9 L C 1.696 178.378 176.870 -0.314 0.000 1.153 -9 L CA 0.541 55.195 54.840 -0.310 0.000 0.851 -9 L CB -0.893 40.934 42.059 -0.387 0.000 0.959 -9 L HN 0.661 nan 8.230 nan 0.000 0.451 -8 Y N 0.314 120.531 120.300 -0.138 0.000 2.490 -8 Y HA 0.055 4.604 4.550 -0.002 0.000 0.285 -8 Y C 0.936 176.714 175.900 -0.203 0.000 1.117 -8 Y CA -0.544 57.392 58.100 -0.272 0.000 1.262 -8 Y CB -0.093 37.983 38.460 -0.640 0.000 1.043 -8 Y HN 0.222 nan 8.280 nan 0.000 0.553 -7 D N 1.878 122.305 120.400 0.045 0.000 2.662 -7 D HA -0.143 4.496 4.640 -0.002 0.000 0.237 -7 D C -0.587 175.762 176.300 0.082 0.000 1.154 -7 D CA 0.523 54.566 54.000 0.071 0.000 0.861 -7 D CB 0.178 40.942 40.800 -0.060 0.000 1.146 -7 D HN 0.087 nan 8.370 nan 0.000 0.518 -6 D N 3.586 124.107 120.400 0.202 0.000 2.233 -6 D HA 0.074 4.713 4.640 -0.002 0.000 0.240 -6 D C -0.714 175.680 176.300 0.157 0.000 1.074 -6 D CA -0.636 53.462 54.000 0.163 0.000 0.838 -6 D CB 0.803 41.711 40.800 0.180 0.000 1.124 -6 D HN 0.371 nan 8.370 nan 0.000 0.475 -5 D N 2.328 122.777 120.400 0.081 0.000 2.487 -5 D HA -0.069 4.570 4.640 -0.002 0.000 0.243 -5 D C 0.293 176.636 176.300 0.072 0.000 1.154 -5 D CA 0.293 54.328 54.000 0.060 0.000 0.876 -5 D CB 0.742 41.559 40.800 0.027 0.000 1.161 -5 D HN 0.379 nan 8.370 nan 0.000 0.478 -4 D N 2.619 123.067 120.400 0.081 0.000 2.426 -4 D HA -0.059 4.580 4.640 -0.002 0.000 0.261 -4 D C -0.561 175.746 176.300 0.011 0.000 1.245 -4 D CA 0.592 54.630 54.000 0.064 0.000 0.917 -4 D CB 0.203 41.045 40.800 0.070 0.000 1.123 -4 D HN 0.233 nan 8.370 nan 0.000 0.508 -3 K N 3.274 123.666 120.400 -0.013 0.000 2.637 -3 K HA 0.145 4.464 4.320 -0.002 0.000 0.248 -3 K C -0.370 176.174 176.600 -0.095 0.000 0.971 -3 K CA -0.685 55.575 56.287 -0.044 0.000 0.858 -3 K CB 1.394 33.878 32.500 -0.026 0.000 1.170 -3 K HN 0.181 nan 8.250 nan 0.000 0.443 -2 D N 0.577 120.891 120.400 -0.143 0.000 3.028 -2 D HA -0.258 4.381 4.640 -0.002 0.000 0.211 -2 D C 0.356 176.418 176.300 -0.396 0.000 1.136 -2 D CA 1.667 55.520 54.000 -0.246 0.000 0.987 -2 D CB -0.497 40.191 40.800 -0.187 0.000 1.128 -2 D HN 0.725 nan 8.370 nan 0.000 0.406 -1 R N -0.712 119.618 120.500 -0.284 0.000 2.828 -1 R HA 0.492 4.831 4.340 -0.002 0.000 0.270 -1 R C -0.238 175.820 176.300 -0.402 0.000 1.244 -1 R CA -0.398 55.529 56.100 -0.288 0.000 1.143 -1 R CB 0.341 30.595 30.300 -0.076 0.000 1.128 -1 R HN 0.169 nan 8.270 nan 0.000 0.587 0 W N -1.741 119.561 121.300 0.004 0.000 2.689 0 W HA 0.529 5.188 4.660 -0.002 0.000 0.340 0 W C -0.171 176.346 176.519 -0.003 0.000 1.060 0 W CA -1.171 56.177 57.345 0.004 0.000 1.218 0 W CB 2.264 31.727 29.460 0.006 0.000 1.410 0 W HN 0.772 nan 8.180 nan 0.000 0.528 1 G N 1.059 110.069 108.800 0.351 0.000 2.371 1 G HA2 0.634 4.593 3.960 -0.002 0.000 0.326 1 G HA3 0.634 4.593 3.960 -0.002 0.000 0.326 1 G C -0.987 174.005 174.900 0.154 0.000 1.127 1 G CA -0.435 44.779 45.100 0.189 0.000 0.885 1 G HN 0.342 nan 8.290 nan 0.000 0.477 2 S N 0.352 116.107 115.700 0.091 0.000 2.667 2 S HA 0.559 5.028 4.470 -0.002 0.000 0.292 2 S C -0.750 173.883 174.600 0.055 0.000 1.126 2 S CA -0.886 57.350 58.200 0.061 0.000 0.881 2 S CB 2.196 65.429 63.200 0.054 0.000 1.132 2 S HN 0.479 nan 8.310 nan 0.000 0.492 3 K N 2.093 122.527 120.400 0.058 0.000 2.234 3 K HA 0.508 4.827 4.320 -0.002 0.000 0.277 3 K C -1.416 175.241 176.600 0.096 0.000 1.038 3 K CA -0.264 56.066 56.287 0.072 0.000 0.888 3 K CB 0.024 32.566 32.500 0.071 0.000 1.091 3 K HN 0.606 nan 8.250 nan 0.000 0.467 4 I N 4.253 124.867 120.570 0.075 0.000 2.418 4 I HA 0.225 4.394 4.170 -0.002 0.000 0.287 4 I C -0.399 175.749 176.117 0.053 0.000 1.008 4 I CA -1.153 60.180 61.300 0.055 0.000 1.104 4 I CB 2.094 40.099 38.000 0.009 0.000 1.264 4 I HN 0.060 nan 8.210 nan 0.000 0.438 5 V N 7.202 127.141 119.914 0.041 0.000 2.394 5 V HA 0.373 4.492 4.120 -0.002 0.000 0.282 5 V C 0.004 176.091 176.094 -0.012 0.000 1.031 5 V CA -0.614 61.727 62.300 0.068 0.000 0.881 5 V CB 1.978 33.882 31.823 0.134 0.000 0.982 5 V HN 0.394 nan 8.190 nan 0.000 0.451 6 V N 5.834 125.784 119.914 0.060 0.000 2.417 6 V HA 0.392 4.511 4.120 -0.002 0.000 0.291 6 V C -0.160 176.018 176.094 0.140 0.000 1.024 6 V CA -0.562 61.768 62.300 0.050 0.000 0.861 6 V CB 2.015 33.866 31.823 0.047 0.000 0.985 6 V HN 0.607 nan 8.190 nan 0.000 0.436 7 V N 4.546 124.526 119.914 0.110 0.000 2.304 7 V HA 0.858 4.977 4.120 -0.002 0.000 0.269 7 V C 0.569 176.792 176.094 0.217 0.000 1.036 7 V CA 0.309 62.723 62.300 0.190 0.000 0.840 7 V CB 0.420 32.342 31.823 0.165 0.000 1.036 7 V HN 1.269 nan 8.190 nan 0.000 0.466 8 G N 3.932 112.856 108.800 0.206 0.000 2.885 8 G HA2 0.420 4.379 3.960 -0.002 0.000 0.685 8 G HA3 0.420 4.379 3.960 -0.002 0.000 0.685 8 G C -0.418 174.576 174.900 0.157 0.000 1.216 8 G CA -0.233 44.980 45.100 0.188 0.000 0.790 8 G HN 1.549 nan 8.290 nan 0.000 0.631 9 A N 1.774 124.679 122.820 0.142 0.000 3.234 9 A HA 0.709 5.028 4.320 -0.002 0.000 0.247 9 A C 0.329 177.991 177.584 0.129 0.000 0.938 9 A CA 0.507 52.616 52.037 0.121 0.000 1.039 9 A CB 0.151 19.199 19.000 0.080 0.000 1.197 9 A HN 0.975 nan 8.150 nan 0.000 0.498 10 N N -0.830 117.971 118.700 0.168 0.000 2.868 10 N HA 0.206 4.945 4.740 -0.002 0.000 0.301 10 N C 1.443 177.113 175.510 0.267 0.000 1.364 10 N CA -0.292 52.870 53.050 0.185 0.000 0.767 10 N CB 0.265 38.871 38.487 0.199 0.000 1.120 10 N HN 0.311 nan 8.380 nan 0.000 0.470 11 H N -0.320 118.934 119.070 0.306 0.000 2.289 11 H HA -0.130 4.425 4.556 -0.002 0.000 0.296 11 H C 1.574 176.970 175.328 0.114 0.000 1.091 11 H CA 2.142 58.287 56.048 0.163 0.000 1.274 11 H CB -0.686 29.090 29.762 0.024 0.000 1.364 11 H HN 0.526 nan 8.280 nan 0.000 0.490 12 A N 0.581 123.548 122.820 0.245 0.000 1.855 12 A HA -0.075 4.244 4.320 -0.002 0.000 0.215 12 A C 2.864 180.537 177.584 0.149 0.000 1.191 12 A CA 1.663 53.801 52.037 0.169 0.000 0.613 12 A CB -1.174 17.925 19.000 0.164 0.000 0.829 12 A HN 0.479 nan 8.150 nan 0.000 0.442 13 G N -1.122 107.774 108.800 0.159 0.000 2.421 13 G HA2 -0.157 3.802 3.960 -0.002 0.000 0.216 13 G HA3 -0.157 3.802 3.960 -0.002 0.000 0.216 13 G C 1.590 176.560 174.900 0.115 0.000 1.171 13 G CA 1.700 46.878 45.100 0.129 0.000 0.775 13 G HN 0.421 nan 8.290 nan 0.000 0.543 14 T N 1.724 116.369 114.554 0.152 0.000 2.684 14 T HA -0.055 4.294 4.350 -0.002 0.000 0.267 14 T C 2.819 177.595 174.700 0.126 0.000 1.036 14 T CA 1.753 63.946 62.100 0.154 0.000 1.148 14 T CB -0.461 68.569 68.868 0.270 0.000 0.863 14 T HN 0.378 nan 8.240 nan 0.000 0.436 15 A N 0.180 123.078 122.820 0.129 0.000 1.933 15 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 15 A C 2.726 180.342 177.584 0.053 0.000 1.175 15 A CA 1.727 53.815 52.037 0.085 0.000 0.628 15 A CB -1.363 17.682 19.000 0.075 0.000 0.814 15 A HN 0.653 nan 8.150 nan 0.000 0.444 16 C N -0.633 118.697 119.300 0.050 0.000 2.466 16 C HA 0.035 4.494 4.460 -0.002 0.000 0.278 16 C C 2.563 177.551 174.990 -0.002 0.000 1.288 16 C CA 0.914 59.939 59.018 0.012 0.000 1.722 16 C CB -1.325 26.424 27.740 0.015 0.000 2.017 16 C HN 0.590 nan 8.230 nan 0.000 0.488 17 I N 0.737 121.319 120.570 0.020 0.000 2.202 17 I HA -0.173 3.996 4.170 -0.002 0.000 0.242 17 I C 2.663 178.785 176.117 0.009 0.000 1.091 17 I CA 1.556 62.863 61.300 0.011 0.000 1.368 17 I CB -0.551 37.459 38.000 0.018 0.000 1.058 17 I HN 0.338 nan 8.210 nan 0.000 0.410 18 K N 0.326 120.738 120.400 0.021 0.000 2.057 18 K HA -0.138 4.181 4.320 -0.002 0.000 0.207 18 K C 2.125 178.725 176.600 -0.001 0.000 1.049 18 K CA 1.904 58.201 56.287 0.016 0.000 0.931 18 K CB -0.303 32.218 32.500 0.035 0.000 0.714 18 K HN 0.322 nan 8.250 nan 0.000 0.440 19 T N 1.534 116.081 114.554 -0.013 0.000 2.788 19 T HA -0.116 4.233 4.350 -0.002 0.000 0.268 19 T C 1.881 176.542 174.700 -0.064 0.000 1.044 19 T CA 1.241 63.306 62.100 -0.057 0.000 1.139 19 T CB -0.057 68.750 68.868 -0.103 0.000 0.867 19 T HN 0.179 nan 8.240 nan 0.000 0.454 20 M N 0.370 119.960 119.600 -0.018 0.000 2.099 20 M HA 0.046 4.525 4.480 -0.002 0.000 0.262 20 M C 2.232 178.593 176.300 0.101 0.000 1.067 20 M CA 1.527 56.873 55.300 0.076 0.000 1.124 20 M CB -0.500 32.109 32.600 0.015 0.000 1.353 20 M HN 0.196 nan 8.290 nan 0.000 0.410 21 L N -0.935 120.308 121.223 0.034 0.000 2.109 21 L HA -0.132 4.207 4.340 -0.002 0.000 0.207 21 L C 2.364 179.231 176.870 -0.005 0.000 1.086 21 L CA 1.102 55.955 54.840 0.021 0.000 0.760 21 L CB -0.909 41.152 42.059 0.004 0.000 0.910 21 L HN 0.305 nan 8.230 nan 0.000 0.437 22 T N -0.830 113.709 114.554 -0.025 0.000 2.942 22 T HA -0.049 4.300 4.350 -0.002 0.000 0.265 22 T C 1.664 176.299 174.700 -0.108 0.000 1.062 22 T CA 0.927 62.997 62.100 -0.049 0.000 1.139 22 T CB -0.067 68.780 68.868 -0.035 0.000 0.883 22 T HN 0.320 nan 8.240 nan 0.000 0.468 23 N N 0.039 118.629 118.700 -0.182 0.000 2.402 23 N HA 0.051 4.790 4.740 -0.002 0.000 0.174 23 N C 0.334 175.405 175.510 -0.732 0.000 1.027 23 N CA 0.788 53.559 53.050 -0.466 0.000 0.891 23 N CB 0.264 38.398 38.487 -0.589 0.000 1.016 23 N HN 0.454 nan 8.380 nan 0.000 0.439 24 Y N 0.267 120.570 120.300 0.005 0.000 2.682 24 Y HA 0.343 4.892 4.550 -0.002 0.000 0.251 24 Y C 1.805 177.709 175.900 0.008 0.000 1.172 24 Y CA -0.444 57.664 58.100 0.014 0.000 1.186 24 Y CB 0.182 38.651 38.460 0.015 0.000 1.216 24 Y HN -0.080 nan 8.280 nan 0.000 0.540 25 G N 1.415 110.253 108.800 0.064 0.000 3.152 25 G HA2 -0.507 3.452 3.960 -0.002 0.000 0.407 25 G HA3 -0.507 3.452 3.960 -0.002 0.000 0.407 25 G C 1.075 176.010 174.900 0.059 0.000 0.933 25 G CA 2.063 47.190 45.100 0.045 0.000 0.773 25 G HN 0.389 nan 8.290 nan 0.000 1.074 26 D N 0.785 121.214 120.400 0.047 0.000 2.218 26 D HA 0.170 4.809 4.640 -0.002 0.000 0.204 26 D C 2.735 179.072 176.300 0.063 0.000 0.976 26 D CA 1.636 55.663 54.000 0.045 0.000 0.853 26 D CB -0.583 40.237 40.800 0.034 0.000 0.939 26 D HN 0.559 nan 8.370 nan 0.000 0.481 27 A N 0.108 122.980 122.820 0.087 0.000 1.986 27 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 27 A C 1.060 178.699 177.584 0.092 0.000 1.171 27 A CA 1.155 53.252 52.037 0.100 0.000 0.640 27 A CB -0.135 18.947 19.000 0.136 0.000 0.811 27 A HN 0.203 nan 8.150 nan 0.000 0.451 28 N N -1.028 117.723 118.700 0.084 0.000 2.381 28 N HA 0.357 5.096 4.740 -0.002 0.000 0.294 28 N C -1.089 174.451 175.510 0.049 0.000 1.216 28 N CA -0.435 52.653 53.050 0.064 0.000 0.803 28 N CB 1.507 40.024 38.487 0.050 0.000 1.372 28 N HN 0.378 nan 8.380 nan 0.000 0.500 29 E N 1.665 121.892 120.200 0.044 0.000 2.114 29 E HA 0.291 4.640 4.350 -0.002 0.000 0.266 29 E C -0.903 175.716 176.600 0.031 0.000 0.896 29 E CA -0.571 55.850 56.400 0.035 0.000 0.750 29 E CB 0.663 30.387 29.700 0.040 0.000 1.121 29 E HN 0.363 nan 8.360 nan 0.000 0.413 30 I N 5.017 125.595 120.570 0.013 0.000 2.321 30 I HA 0.290 4.459 4.170 -0.002 0.000 0.291 30 I C -0.219 175.884 176.117 -0.023 0.000 0.998 30 I CA -0.814 60.487 61.300 0.002 0.000 1.227 30 I CB 1.169 39.164 38.000 -0.007 0.000 1.368 30 I HN 0.264 nan 8.210 nan 0.000 0.466 31 V N 7.241 127.148 119.914 -0.011 0.000 2.487 31 V HA 0.540 4.659 4.120 -0.002 0.000 0.298 31 V C 0.011 176.042 176.094 -0.104 0.000 1.028 31 V CA -0.702 61.553 62.300 -0.074 0.000 0.860 31 V CB 2.492 34.323 31.823 0.013 0.000 0.991 31 V HN 0.446 nan 8.190 nan 0.000 0.427 32 V N 4.713 124.495 119.914 -0.220 0.000 2.628 32 V HA 0.630 4.749 4.120 -0.002 0.000 0.306 32 V C -0.927 175.028 176.094 -0.232 0.000 1.045 32 V CA -0.607 61.618 62.300 -0.125 0.000 0.905 32 V CB 1.853 33.640 31.823 -0.060 0.000 0.997 32 V HN 0.688 nan 8.190 nan 0.000 0.436 33 F N 1.914 121.941 119.950 0.128 0.000 2.529 33 F HA 0.627 5.153 4.527 -0.002 0.000 0.320 33 F C -0.156 175.703 175.800 0.099 0.000 1.118 33 F CA -0.479 57.603 58.000 0.137 0.000 0.915 33 F CB 1.987 41.042 39.000 0.091 0.000 1.161 33 F HN 0.426 nan 8.300 nan 0.000 0.445 34 D N 2.433 122.993 120.400 0.265 0.000 2.936 34 D HA 0.095 4.734 4.640 -0.002 0.000 0.238 34 D C 0.163 176.551 176.300 0.148 0.000 1.248 34 D CA -0.291 53.817 54.000 0.181 0.000 0.903 34 D CB 2.059 42.936 40.800 0.129 0.000 1.544 34 D HN 0.819 nan 8.370 nan 0.000 0.543 35 Q N 2.279 122.152 119.800 0.121 0.000 2.436 35 Q HA -0.051 4.288 4.340 -0.002 0.000 0.209 35 Q C 0.287 176.321 176.000 0.057 0.000 0.965 35 Q CA 0.450 56.301 55.803 0.079 0.000 0.910 35 Q CB 0.233 29.002 28.738 0.051 0.000 0.980 35 Q HN 0.136 nan 8.270 nan 0.000 0.491 36 N N 1.057 119.798 118.700 0.068 0.000 2.463 36 N HA 0.034 4.773 4.740 -0.002 0.000 0.270 36 N C 0.264 175.801 175.510 0.046 0.000 1.205 36 N CA 0.323 53.407 53.050 0.058 0.000 0.974 36 N CB 1.503 40.041 38.487 0.084 0.000 1.197 36 N HN 0.237 nan 8.380 nan 0.000 0.504 37 S N -0.579 115.144 115.700 0.038 0.000 2.575 37 S HA 0.093 4.562 4.470 -0.002 0.000 0.215 37 S C -0.117 174.471 174.600 -0.019 0.000 0.966 37 S CA -0.303 57.906 58.200 0.015 0.000 0.911 37 S CB -0.833 62.380 63.200 0.022 0.000 0.780 37 S HN 0.747 nan 8.310 nan 0.000 0.514 38 N N 0.605 119.303 118.700 -0.004 0.000 2.308 38 N HA 0.622 5.361 4.740 -0.002 0.000 0.283 38 N C -0.877 174.653 175.510 0.032 0.000 1.105 38 N CA -1.099 51.916 53.050 -0.058 0.000 0.840 38 N CB 1.344 39.763 38.487 -0.114 0.000 1.633 38 N HN 0.328 nan 8.380 nan 0.000 0.476 39 I N -2.820 117.755 120.570 0.009 0.000 3.294 39 I HA 0.721 4.890 4.170 -0.002 0.000 0.311 39 I C -0.536 175.597 176.117 0.028 0.000 1.111 39 I CA -1.230 60.097 61.300 0.045 0.000 0.976 39 I CB 1.992 39.996 38.000 0.006 0.000 1.260 39 I HN 0.580 nan 8.210 nan 0.000 0.474 40 S N 0.834 116.473 115.700 -0.101 0.000 3.628 40 S HA -0.232 4.237 4.470 -0.002 0.000 0.373 40 S C -0.532 173.562 174.600 -0.844 0.000 0.968 40 S CA 0.684 58.504 58.200 -0.634 0.000 1.215 40 S CB -2.005 60.843 63.200 -0.587 0.000 0.912 40 S HN 0.628 nan 8.310 nan 0.000 0.495 41 F N 0.902 120.566 119.950 -0.477 0.000 2.425 41 F HA 0.649 5.175 4.527 -0.002 0.000 0.331 41 F C -0.101 175.615 175.800 -0.140 0.000 1.085 41 F CA -1.646 56.065 58.000 -0.482 0.000 1.028 41 F CB 0.892 39.736 39.000 -0.261 0.000 1.177 41 F HN 0.113 nan 8.300 nan 0.000 0.487 42 L N 6.393 127.058 121.223 -0.931 0.000 2.397 42 L HA 0.379 4.718 4.340 -0.002 0.000 0.263 42 L C 1.185 177.488 176.870 -0.944 0.000 1.136 42 L CA 0.234 54.758 54.840 -0.526 0.000 1.019 42 L CB 0.142 42.069 42.059 -0.220 0.000 1.352 42 L HN 0.886 nan 8.230 nan 0.000 0.420 43 G N 0.998 109.410 108.800 -0.648 0.000 2.485 43 G HA2 -0.267 3.692 3.960 -0.002 0.000 0.221 43 G HA3 -0.267 3.692 3.960 -0.002 0.000 0.221 43 G C 1.399 176.253 174.900 -0.076 0.000 1.115 43 G CA 0.946 45.881 45.100 -0.275 0.000 0.751 43 G HN 0.621 nan 8.290 nan 0.000 0.567 44 S N 0.348 116.025 115.700 -0.038 0.000 2.440 44 S HA -0.058 4.411 4.470 -0.002 0.000 0.238 44 S C 2.216 176.822 174.600 0.011 0.000 1.010 44 S CA 1.043 59.256 58.200 0.022 0.000 0.972 44 S CB -0.175 63.027 63.200 0.004 0.000 0.774 44 S HN 0.548 nan 8.310 nan 0.000 0.501 45 G N 0.158 108.936 108.800 -0.038 0.000 3.088 45 G HA2 0.176 4.135 3.960 -0.002 0.000 0.217 45 G HA3 0.176 4.135 3.960 -0.002 0.000 0.217 45 G C 1.080 176.081 174.900 0.168 0.000 1.159 45 G CA -0.276 44.844 45.100 0.034 0.000 0.760 45 G HN 0.361 nan 8.290 nan 0.000 0.550 46 M N 0.972 120.692 119.600 0.200 0.000 2.108 46 M HA -0.090 4.389 4.480 -0.002 0.000 0.261 46 M C 2.941 179.311 176.300 0.116 0.000 1.066 46 M CA 1.746 57.216 55.300 0.283 0.000 1.107 46 M CB -0.107 32.639 32.600 0.245 0.000 1.356 46 M HN 0.319 nan 8.290 nan 0.000 0.406 47 A N 0.052 122.896 122.820 0.040 0.000 1.930 47 A HA -0.073 4.246 4.320 -0.002 0.000 0.217 47 A C 2.061 179.627 177.584 -0.030 0.000 1.175 47 A CA 1.120 53.120 52.037 -0.063 0.000 0.627 47 A CB -0.778 18.180 19.000 -0.070 0.000 0.815 47 A HN 0.450 nan 8.150 nan 0.000 0.443 48 L N -1.991 119.259 121.223 0.045 0.000 2.046 48 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 48 L C 2.590 179.550 176.870 0.149 0.000 1.077 48 L CA 1.478 56.353 54.840 0.059 0.000 0.747 48 L CB -0.521 41.573 42.059 0.058 0.000 0.896 48 L HN 0.780 nan 8.230 nan 0.000 0.432 49 W N 1.586 122.877 121.300 -0.016 0.000 2.353 49 W HA -0.173 4.486 4.660 -0.001 0.000 0.319 49 W C 2.289 178.796 176.519 -0.021 0.000 1.207 49 W CA 1.293 58.644 57.345 0.011 0.000 1.291 49 W CB -0.799 28.699 29.460 0.063 0.000 1.159 49 W HN -0.015 nan 8.180 nan 0.000 0.478 50 I N 1.037 121.565 120.570 -0.070 0.000 2.208 50 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 50 I C 2.414 178.435 176.117 -0.159 0.000 1.097 50 I CA 1.866 63.002 61.300 -0.272 0.000 1.363 50 I CB -1.303 36.441 38.000 -0.428 0.000 1.051 50 I HN 0.186 nan 8.210 nan 0.000 0.413 51 G N -0.199 108.524 108.800 -0.129 0.000 3.026 51 G HA2 -0.028 3.931 3.960 -0.002 0.000 0.208 51 G HA3 -0.028 3.931 3.960 -0.002 0.000 0.208 51 G C 0.429 175.322 174.900 -0.011 0.000 1.169 51 G CA -0.102 44.940 45.100 -0.097 0.000 0.788 51 G HN 0.574 nan 8.290 nan 0.000 0.533 52 E N -0.817 119.412 120.200 0.049 0.000 2.297 52 E HA -0.251 4.098 4.350 -0.002 0.000 0.228 52 E C 0.987 177.623 176.600 0.060 0.000 1.213 52 E CA 0.432 56.883 56.400 0.086 0.000 0.712 52 E CB -1.182 28.559 29.700 0.070 0.000 1.202 52 E HN 0.631 nan 8.360 nan 0.000 0.376 53 Q N -0.612 119.220 119.800 0.053 0.000 2.402 53 Q HA 0.166 4.505 4.340 -0.002 0.000 0.206 53 Q C 1.285 177.308 176.000 0.038 0.000 0.919 53 Q CA 0.818 56.640 55.803 0.030 0.000 0.923 53 Q CB 0.421 29.162 28.738 0.006 0.000 1.048 53 Q HN 0.573 nan 8.270 nan 0.000 0.515 54 I N -4.609 115.997 120.570 0.060 0.000 3.145 54 I HA 0.669 4.838 4.170 -0.002 0.000 0.313 54 I C -0.843 175.299 176.117 0.041 0.000 1.122 54 I CA -1.640 59.684 61.300 0.039 0.000 0.987 54 I CB 1.694 39.710 38.000 0.026 0.000 1.236 54 I HN -0.330 nan 8.210 nan 0.000 0.453 55 A N 3.026 125.850 122.820 0.007 0.000 2.805 55 A HA 0.604 4.923 4.320 -0.002 0.000 0.301 55 A C 0.922 178.465 177.584 -0.070 0.000 1.557 55 A CA 0.493 52.528 52.037 -0.003 0.000 1.254 55 A CB -1.657 17.340 19.000 -0.005 0.000 1.114 55 A HN 1.729 nan 8.150 nan 0.000 0.553 56 G N 2.978 111.730 108.800 -0.079 0.000 2.591 56 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.278 56 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.278 56 G C -1.292 173.136 174.900 -0.786 0.000 1.293 56 G CA 0.141 45.014 45.100 -0.379 0.000 0.930 56 G HN 0.667 nan 8.290 nan 0.000 0.562 57 P HA 0.142 nan 4.420 nan 0.000 0.258 57 P C 1.066 178.231 177.300 -0.225 0.000 1.416 57 P CA 0.923 63.551 63.100 -0.786 0.000 0.927 57 P CB 0.001 31.066 31.700 -1.058 0.000 1.444 58 E N 0.324 120.430 120.200 -0.158 0.000 2.219 58 E HA -0.136 4.214 4.350 -0.002 0.000 0.198 58 E C 1.569 178.178 176.600 0.015 0.000 0.998 58 E CA 1.711 58.092 56.400 -0.031 0.000 0.818 58 E CB -1.045 28.633 29.700 -0.036 0.000 0.741 58 E HN 0.195 nan 8.360 nan 0.000 0.477 59 G N 0.544 109.330 108.800 -0.023 0.000 3.575 59 G HA2 0.221 4.180 3.960 -0.002 0.000 0.273 59 G HA3 0.221 4.180 3.960 -0.002 0.000 0.273 59 G C 0.812 175.701 174.900 -0.019 0.000 1.053 59 G CA -0.427 44.675 45.100 0.003 0.000 0.803 59 G HN 0.143 nan 8.290 nan 0.000 0.528 60 L N 0.190 121.362 121.223 -0.085 0.000 2.653 60 L HA 0.448 4.787 4.340 -0.002 0.000 0.232 60 L C -0.472 176.108 176.870 -0.483 0.000 1.169 60 L CA 0.034 54.717 54.840 -0.261 0.000 0.951 60 L CB -0.191 41.695 42.059 -0.288 0.000 1.181 60 L HN 0.057 nan 8.230 nan 0.000 0.460 61 F N -1.126 118.812 119.950 -0.019 0.000 2.518 61 F HA 0.247 4.773 4.527 -0.002 0.000 0.323 61 F C 0.425 176.143 175.800 -0.138 0.000 1.129 61 F CA -0.905 56.993 58.000 -0.169 0.000 0.920 61 F CB 1.237 40.126 39.000 -0.185 0.000 1.160 61 F HN -0.033 nan 8.300 nan 0.000 0.440 62 Y N 0.356 120.713 120.300 0.095 0.000 2.555 62 Y HA 0.631 5.180 4.550 -0.002 0.000 0.259 62 Y C 0.433 176.361 175.900 0.046 0.000 1.179 62 Y CA -0.456 57.670 58.100 0.044 0.000 1.230 62 Y CB 0.214 38.676 38.460 0.003 0.000 1.146 62 Y HN 0.472 nan 8.280 nan 0.000 0.526 63 S N 0.289 115.938 115.700 -0.085 0.000 2.701 63 S HA 0.428 4.897 4.470 -0.002 0.000 0.267 63 S C -2.346 172.187 174.600 -0.111 0.000 1.034 63 S CA -0.411 57.757 58.200 -0.053 0.000 0.867 63 S CB 0.706 63.906 63.200 -0.000 0.000 1.123 63 S HN 0.562 nan 8.310 nan 0.000 0.470 64 D N 0.478 120.820 120.400 -0.097 0.000 2.692 64 D HA 0.373 5.012 4.640 -0.002 0.000 0.303 64 D C 0.559 176.798 176.300 -0.102 0.000 1.278 64 D CA -0.654 53.269 54.000 -0.129 0.000 0.852 64 D CB 0.341 41.038 40.800 -0.173 0.000 1.375 64 D HN 0.522 nan 8.370 nan 0.000 0.453 65 K N -0.162 120.171 120.400 -0.113 0.000 2.001 65 K HA -0.230 4.089 4.320 -0.002 0.000 0.214 65 K C 1.547 178.088 176.600 -0.098 0.000 1.050 65 K CA 2.142 58.367 56.287 -0.104 0.000 0.934 65 K CB -0.153 32.280 32.500 -0.111 0.000 0.718 65 K HN 0.538 nan 8.250 nan 0.000 0.443 66 E N 0.675 120.818 120.200 -0.095 0.000 2.118 66 E HA -0.264 4.085 4.350 -0.002 0.000 0.195 66 E C 1.939 178.498 176.600 -0.069 0.000 0.992 66 E CA 1.485 57.835 56.400 -0.082 0.000 0.804 66 E CB -0.374 29.279 29.700 -0.077 0.000 0.741 66 E HN 0.605 nan 8.360 nan 0.000 0.458 67 E N 1.234 121.396 120.200 -0.064 0.000 2.047 67 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 67 E C 2.431 179.006 176.600 -0.042 0.000 0.987 67 E CA 0.743 57.115 56.400 -0.046 0.000 0.799 67 E CB -0.040 29.638 29.700 -0.037 0.000 0.752 67 E HN 0.235 nan 8.360 nan 0.000 0.449 68 L N 0.645 121.839 121.223 -0.048 0.000 2.083 68 L HA -0.173 4.166 4.340 -0.002 0.000 0.209 68 L C 2.474 179.309 176.870 -0.059 0.000 1.083 68 L CA 1.339 56.152 54.840 -0.045 0.000 0.752 68 L CB -0.433 41.597 42.059 -0.048 0.000 0.899 68 L HN 0.225 nan 8.230 nan 0.000 0.433 69 E N -0.028 120.126 120.200 -0.076 0.000 2.072 69 E HA -0.184 4.165 4.350 -0.002 0.000 0.191 69 E C 2.318 178.880 176.600 -0.064 0.000 0.985 69 E CA 1.514 57.863 56.400 -0.086 0.000 0.801 69 E CB -0.038 29.601 29.700 -0.103 0.000 0.750 69 E HN 0.523 nan 8.360 nan 0.000 0.452 70 S N 1.038 116.706 115.700 -0.054 0.000 2.399 70 S HA -0.099 4.370 4.470 -0.002 0.000 0.231 70 S C 2.012 176.591 174.600 -0.034 0.000 1.022 70 S CA 0.655 58.830 58.200 -0.042 0.000 0.983 70 S CB -0.398 62.779 63.200 -0.038 0.000 0.803 70 S HN 0.182 nan 8.310 nan 0.000 0.480 71 L N 0.880 122.084 121.223 -0.032 0.000 2.465 71 L HA 0.188 4.527 4.340 -0.002 0.000 0.224 71 L C 1.987 178.843 176.870 -0.023 0.000 1.145 71 L CA 0.729 55.555 54.840 -0.023 0.000 0.834 71 L CB -0.577 41.471 42.059 -0.018 0.000 0.944 71 L HN 0.707 nan 8.230 nan 0.000 0.451 72 G N -1.054 107.726 108.800 -0.032 0.000 2.227 72 G HA2 -0.094 3.865 3.960 -0.002 0.000 0.168 72 G HA3 -0.094 3.865 3.960 -0.002 0.000 0.168 72 G C 0.141 175.017 174.900 -0.040 0.000 1.006 72 G CA -0.198 44.884 45.100 -0.030 0.000 0.684 72 G HN 0.399 nan 8.290 nan 0.000 0.489 73 A N 0.185 122.971 122.820 -0.056 0.000 2.295 73 A HA 0.768 5.087 4.320 -0.002 0.000 0.318 73 A C 0.277 177.785 177.584 -0.126 0.000 1.134 73 A CA -0.172 51.819 52.037 -0.076 0.000 0.827 73 A CB 0.975 19.933 19.000 -0.069 0.000 1.136 73 A HN 0.428 nan 8.150 nan 0.000 0.493 74 K N 1.956 122.257 120.400 -0.165 0.000 2.253 74 K HA 0.516 4.835 4.320 -0.002 0.000 0.277 74 K C -1.478 174.887 176.600 -0.393 0.000 1.053 74 K CA -0.225 55.893 56.287 -0.281 0.000 0.892 74 K CB 0.717 33.056 32.500 -0.268 0.000 1.102 74 K HN 0.411 nan 8.250 nan 0.000 0.469 75 V N 5.809 125.462 119.914 -0.434 0.000 2.417 75 V HA 0.297 4.416 4.120 -0.002 0.000 0.291 75 V C -1.112 174.672 176.094 -0.517 0.000 1.024 75 V CA -0.773 61.292 62.300 -0.392 0.000 0.861 75 V CB 1.031 32.725 31.823 -0.216 0.000 0.985 75 V HN 0.643 nan 8.190 nan 0.000 0.436 76 Y N 4.609 124.753 120.300 -0.261 0.000 2.402 76 Y HA 0.544 5.093 4.550 -0.002 0.000 0.332 76 Y C 0.399 176.267 175.900 -0.054 0.000 0.960 76 Y CA -0.737 57.255 58.100 -0.180 0.000 1.228 76 Y CB 1.399 39.717 38.460 -0.236 0.000 1.120 76 Y HN 0.427 nan 8.280 nan 0.000 0.491 77 M N 1.734 121.387 119.600 0.088 0.000 2.359 77 M HA 0.186 4.665 4.480 -0.002 0.000 0.322 77 M C 0.635 176.990 176.300 0.092 0.000 1.166 77 M CA -0.273 55.067 55.300 0.066 0.000 1.067 77 M CB 0.787 33.392 32.600 0.008 0.000 1.523 77 M HN 0.737 nan 8.290 nan 0.000 0.467 78 E N -0.236 120.009 120.200 0.074 0.000 2.403 78 E HA -0.167 4.182 4.350 -0.002 0.000 0.241 78 E C -0.849 175.801 176.600 0.082 0.000 1.201 78 E CA 0.363 56.802 56.400 0.064 0.000 0.721 78 E CB -1.408 28.317 29.700 0.042 0.000 1.245 78 E HN 0.525 nan 8.360 nan 0.000 0.392 79 S N 1.233 117.010 115.700 0.129 0.000 2.406 79 S HA 0.267 4.736 4.470 -0.002 0.000 0.224 79 S C -2.101 172.576 174.600 0.130 0.000 1.426 79 S CA -0.999 57.287 58.200 0.143 0.000 1.179 79 S CB 1.317 64.666 63.200 0.249 0.000 1.042 79 S HN 0.087 nan 8.310 nan 0.000 0.479 80 P HA 0.174 nan 4.420 nan 0.000 0.276 80 P C -0.480 176.796 177.300 -0.040 0.000 1.230 80 P CA -0.267 62.851 63.100 0.030 0.000 0.776 80 P CB 0.885 32.593 31.700 0.015 0.000 0.888 81 V N 4.880 124.760 119.914 -0.057 0.000 2.432 81 V HA 0.064 4.183 4.120 -0.002 0.000 0.271 81 V C 1.608 177.672 176.094 -0.050 0.000 1.046 81 V CA 0.386 62.598 62.300 -0.147 0.000 0.945 81 V CB 0.494 32.225 31.823 -0.153 0.000 0.992 81 V HN 0.560 nan 8.190 nan 0.000 0.471 82 Q N 2.757 122.518 119.800 -0.065 0.000 2.378 82 Q HA 0.210 4.549 4.340 -0.002 0.000 0.216 82 Q C 0.385 176.381 176.000 -0.005 0.000 0.892 82 Q CA 0.348 56.137 55.803 -0.023 0.000 0.931 82 Q CB 1.004 29.724 28.738 -0.030 0.000 1.086 82 Q HN 0.852 nan 8.270 nan 0.000 0.528 83 S N -0.341 115.344 115.700 -0.025 0.000 2.558 83 S HA 0.517 4.986 4.470 -0.002 0.000 0.277 83 S C -1.356 173.212 174.600 -0.054 0.000 1.143 83 S CA -0.974 57.222 58.200 -0.007 0.000 0.865 83 S CB 1.441 64.634 63.200 -0.012 0.000 1.102 83 S HN 0.038 nan 8.310 nan 0.000 0.454 84 I N 2.332 122.862 120.570 -0.068 0.000 2.436 84 I HA 0.463 4.632 4.170 -0.002 0.000 0.289 84 I C -0.784 175.139 176.117 -0.323 0.000 1.010 84 I CA -0.251 60.893 61.300 -0.260 0.000 1.098 84 I CB 1.738 39.451 38.000 -0.478 0.000 1.266 84 I HN 0.887 nan 8.210 nan 0.000 0.434 85 D N 5.939 126.185 120.400 -0.257 0.000 2.467 85 D HA 0.161 4.800 4.640 -0.002 0.000 0.220 85 D C 0.437 176.637 176.300 -0.166 0.000 1.103 85 D CA -0.339 53.575 54.000 -0.144 0.000 0.886 85 D CB 0.594 41.337 40.800 -0.094 0.000 1.025 85 D HN 0.335 nan 8.370 nan 0.000 0.514 86 Y N 1.478 121.825 120.300 0.078 0.000 2.574 86 Y HA -0.076 4.474 4.550 -0.001 0.000 0.294 86 Y C 1.784 177.696 175.900 0.020 0.000 1.142 86 Y CA 0.346 58.501 58.100 0.092 0.000 1.314 86 Y CB 0.283 38.800 38.460 0.095 0.000 0.991 86 Y HN 0.324 nan 8.280 nan 0.000 0.555 87 D N -0.100 120.359 120.400 0.099 0.000 2.146 87 D HA 0.006 4.645 4.640 -0.002 0.000 0.209 87 D C 1.901 178.174 176.300 -0.044 0.000 0.973 87 D CA 1.304 55.323 54.000 0.031 0.000 0.860 87 D CB -0.357 40.459 40.800 0.026 0.000 1.015 87 D HN 0.193 nan 8.370 nan 0.000 0.465 88 A N 0.432 123.204 122.820 -0.079 0.000 2.327 88 A HA 0.043 4.362 4.320 -0.002 0.000 0.228 88 A C 0.183 177.622 177.584 -0.242 0.000 1.275 88 A CA -0.111 51.848 52.037 -0.130 0.000 0.875 88 A CB -0.626 18.310 19.000 -0.107 0.000 0.925 88 A HN 0.154 nan 8.150 nan 0.000 0.493 89 K N 0.471 120.691 120.400 -0.300 0.000 3.834 89 K HA -0.182 4.137 4.320 -0.002 0.000 0.276 89 K C -0.022 176.034 176.600 -0.906 0.000 0.850 89 K CA 1.097 56.951 56.287 -0.721 0.000 0.704 89 K CB -1.596 30.417 32.500 -0.812 0.000 1.644 89 K HN 0.513 nan 8.250 nan 0.000 0.440 90 T N -0.957 113.349 114.554 -0.415 0.000 2.900 90 T HA 0.621 4.970 4.350 -0.002 0.000 0.303 90 T C -0.912 173.759 174.700 -0.049 0.000 1.142 90 T CA -0.441 61.537 62.100 -0.203 0.000 1.007 90 T CB 1.655 70.421 68.868 -0.171 0.000 1.156 90 T HN 0.289 nan 8.240 nan 0.000 0.490 91 V N 1.262 121.165 119.914 -0.019 0.000 2.815 91 V HA 0.934 5.053 4.120 -0.002 0.000 0.314 91 V C -0.521 175.464 176.094 -0.182 0.000 1.064 91 V CA -0.604 61.629 62.300 -0.111 0.000 0.952 91 V CB 1.876 33.598 31.823 -0.168 0.000 1.020 91 V HN 0.922 nan 8.190 nan 0.000 0.439 92 T N 3.198 117.632 114.554 -0.201 0.000 2.815 92 T HA 0.832 5.181 4.350 -0.002 0.000 0.289 92 T C -0.118 174.441 174.700 -0.235 0.000 1.000 92 T CA 0.111 62.097 62.100 -0.190 0.000 0.958 92 T CB 1.171 69.967 68.868 -0.120 0.000 0.944 92 T HN 1.397 nan 8.240 nan 0.000 0.442 93 A N 3.156 125.810 122.820 -0.276 0.000 2.354 93 A HA 0.806 5.125 4.320 -0.002 0.000 0.321 93 A C -0.665 176.857 177.584 -0.103 0.000 1.125 93 A CA -0.782 51.092 52.037 -0.272 0.000 0.799 93 A CB 1.084 19.745 19.000 -0.565 0.000 1.293 93 A HN 0.729 nan 8.150 nan 0.000 0.452 94 L N 3.148 124.334 121.223 -0.061 0.000 2.302 94 L HA 0.408 4.747 4.340 -0.002 0.000 0.285 94 L C -0.981 175.888 176.870 -0.000 0.000 1.090 94 L CA 0.077 54.905 54.840 -0.019 0.000 0.866 94 L CB 0.113 42.164 42.059 -0.013 0.000 1.244 94 L HN 0.428 nan 8.230 nan 0.000 0.435 95 V N 5.098 125.012 119.914 0.000 0.000 2.370 95 V HA 0.294 4.414 4.120 -0.002 0.000 0.279 95 V C 0.314 176.423 176.094 0.025 0.000 1.029 95 V CA -0.689 61.610 62.300 -0.002 0.000 0.870 95 V CB 1.331 33.092 31.823 -0.103 0.000 0.984 95 V HN 0.738 nan 8.190 nan 0.000 0.451 96 D N 4.327 124.748 120.400 0.035 0.000 2.882 96 D HA -0.245 4.394 4.640 -0.002 0.000 0.229 96 D C 1.309 177.624 176.300 0.024 0.000 1.167 96 D CA 1.733 55.753 54.000 0.033 0.000 0.759 96 D CB -1.095 39.728 40.800 0.038 0.000 1.088 96 D HN 1.329 nan 8.370 nan 0.000 0.425 97 G N -0.911 107.900 108.800 0.020 0.000 2.345 97 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.218 97 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.218 97 G C 0.429 175.337 174.900 0.013 0.000 1.058 97 G CA 0.451 45.560 45.100 0.014 0.000 0.632 97 G HN 0.469 nan 8.290 nan 0.000 0.508 98 K N 0.797 121.209 120.400 0.020 0.000 2.098 98 K HA 0.420 4.739 4.320 -0.002 0.000 0.244 98 K C -0.010 176.602 176.600 0.022 0.000 1.014 98 K CA -0.532 55.767 56.287 0.020 0.000 0.917 98 K CB 0.593 33.111 32.500 0.030 0.000 1.072 98 K HN 0.322 nan 8.250 nan 0.000 0.477 99 N N 0.843 119.551 118.700 0.013 0.000 2.514 99 N HA 0.049 4.788 4.740 -0.002 0.000 0.277 99 N C -1.052 174.474 175.510 0.027 0.000 1.126 99 N CA -0.186 52.865 53.050 0.002 0.000 0.978 99 N CB 0.511 38.985 38.487 -0.022 0.000 1.106 99 N HN 0.407 nan 8.380 nan 0.000 0.461 100 H N 1.502 120.521 119.070 -0.086 0.000 2.609 100 H HA 0.406 4.961 4.556 -0.002 0.000 0.344 100 H C -0.952 174.316 175.328 -0.100 0.000 1.040 100 H CA -0.922 55.075 56.048 -0.085 0.000 1.216 100 H CB 0.719 30.405 29.762 -0.127 0.000 1.529 100 H HN 0.210 nan 8.280 nan 0.000 0.519 101 V N 2.461 122.053 119.914 -0.536 0.000 2.612 101 V HA 0.650 4.769 4.120 -0.002 0.000 0.301 101 V C -0.265 175.598 176.094 -0.386 0.000 1.046 101 V CA -0.809 61.280 62.300 -0.353 0.000 0.946 101 V CB 1.604 33.295 31.823 -0.221 0.000 1.003 101 V HN 0.867 nan 8.190 nan 0.000 0.459 102 E N 1.589 121.721 120.200 -0.114 0.000 2.274 102 E HA 0.509 4.858 4.350 -0.002 0.000 0.269 102 E C -0.639 175.997 176.600 0.060 0.000 0.891 102 E CA -0.188 56.257 56.400 0.074 0.000 0.784 102 E CB 2.028 31.968 29.700 0.400 0.000 1.225 102 E HN 0.942 nan 8.360 nan 0.000 0.412 103 T N 3.502 118.062 114.554 0.010 0.000 2.913 103 T HA 0.498 4.847 4.350 -0.002 0.000 0.287 103 T C -0.924 173.783 174.700 0.011 0.000 1.008 103 T CA -0.103 61.944 62.100 -0.089 0.000 1.067 103 T CB 0.164 68.959 68.868 -0.122 0.000 0.996 103 T HN 0.409 nan 8.240 nan 0.000 0.513 104 Y N -0.972 119.316 120.300 -0.021 0.000 2.562 104 Y HA 0.575 5.124 4.550 -0.002 0.000 0.345 104 Y C -0.025 175.860 175.900 -0.025 0.000 1.045 104 Y CA -1.489 56.604 58.100 -0.012 0.000 1.028 104 Y CB 0.899 39.348 38.460 -0.018 0.000 1.297 104 Y HN 0.438 nan 8.280 nan 0.000 0.463 105 D N 0.789 121.325 120.400 0.226 0.000 2.324 105 D HA 0.111 4.750 4.640 -0.002 0.000 0.212 105 D C -0.378 176.084 176.300 0.271 0.000 0.984 105 D CA 0.925 55.006 54.000 0.134 0.000 0.885 105 D CB 0.562 41.388 40.800 0.044 0.000 0.996 105 D HN 0.511 nan 8.370 nan 0.000 0.505 106 K N 0.504 121.078 120.400 0.291 0.000 2.464 106 K HA 0.467 4.786 4.320 -0.002 0.000 0.253 106 K C -1.363 175.195 176.600 -0.069 0.000 0.933 106 K CA -0.872 55.523 56.287 0.179 0.000 0.801 106 K CB 3.033 35.631 32.500 0.164 0.000 1.271 106 K HN -0.150 nan 8.250 nan 0.000 0.430 107 L N 3.544 124.603 121.223 -0.274 0.000 2.356 107 L HA 0.544 4.883 4.340 -0.002 0.000 0.277 107 L C -1.378 175.326 176.870 -0.276 0.000 0.996 107 L CA -0.450 54.034 54.840 -0.592 0.000 0.822 107 L CB 1.325 42.679 42.059 -1.175 0.000 1.256 107 L HN 0.582 nan 8.230 nan 0.000 0.413 108 I N 5.521 125.942 120.570 -0.249 0.000 2.382 108 I HA 0.303 4.472 4.170 -0.002 0.000 0.285 108 I C -0.901 175.163 176.117 -0.088 0.000 1.007 108 I CA -0.336 60.922 61.300 -0.070 0.000 1.142 108 I CB 1.083 39.068 38.000 -0.025 0.000 1.289 108 I HN 0.454 nan 8.210 nan 0.000 0.453 109 F N 4.884 124.862 119.950 0.047 0.000 2.420 109 F HA 0.442 4.969 4.527 -0.001 0.000 0.352 109 F C 0.907 176.813 175.800 0.178 0.000 1.108 109 F CA -0.070 57.997 58.000 0.112 0.000 1.162 109 F CB 1.365 40.434 39.000 0.115 0.000 1.118 109 F HN 0.549 nan 8.300 nan 0.000 0.510 110 A N 1.460 124.506 122.820 0.377 0.000 2.663 110 A HA 0.158 4.477 4.320 -0.002 0.000 0.273 110 A C 1.077 178.825 177.584 0.274 0.000 0.932 110 A CA -0.070 52.138 52.037 0.285 0.000 1.055 110 A CB -0.785 18.339 19.000 0.207 0.000 1.206 110 A HN 0.738 nan 8.150 nan 0.000 0.485 111 T N -3.031 111.719 114.554 0.327 0.000 3.155 111 T HA 0.358 4.707 4.350 -0.002 0.000 0.264 111 T C 1.538 176.358 174.700 0.199 0.000 1.160 111 T CA 1.201 63.459 62.100 0.263 0.000 1.075 111 T CB -0.462 68.576 68.868 0.283 0.000 0.921 111 T HN 1.927 nan 8.240 nan 0.000 0.533 112 G N 1.724 110.642 108.800 0.197 0.000 2.596 112 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.295 112 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.295 112 G C 0.076 175.054 174.900 0.130 0.000 1.240 112 G CA 0.583 45.779 45.100 0.159 0.000 0.985 112 G HN 1.618 nan 8.290 nan 0.000 0.555 113 S N -0.705 115.050 115.700 0.093 0.000 2.697 113 S HA 0.765 5.234 4.470 -0.002 0.000 0.289 113 S C -0.643 173.994 174.600 0.061 0.000 1.149 113 S CA 0.383 58.637 58.200 0.090 0.000 0.850 113 S CB 2.168 65.454 63.200 0.143 0.000 1.151 113 S HN 1.644 nan 8.310 nan 0.000 0.491 114 Q N -0.524 119.336 119.800 0.100 0.000 2.423 114 Q HA 0.659 4.998 4.340 -0.002 0.000 0.278 114 Q C -3.089 172.973 176.000 0.103 0.000 1.097 114 Q CA -2.530 53.292 55.803 0.033 0.000 0.809 114 Q CB 1.909 30.780 28.738 0.221 0.000 1.391 114 Q HN 0.417 nan 8.270 nan 0.000 0.428 115 P HA 0.061 nan 4.420 nan 0.000 0.269 115 P C -0.406 176.958 177.300 0.106 0.000 1.215 115 P CA 0.100 63.297 63.100 0.162 0.000 0.780 115 P CB 0.818 32.592 31.700 0.123 0.000 0.898 116 I N 2.367 122.983 120.570 0.076 0.000 2.474 116 I HA 0.101 4.270 4.170 -0.002 0.000 0.287 116 I C 0.580 176.772 176.117 0.124 0.000 1.048 116 I CA -0.305 61.034 61.300 0.066 0.000 1.383 116 I CB 0.544 38.549 38.000 0.009 0.000 1.412 116 I HN 0.186 nan 8.210 nan 0.000 0.531 117 L N 9.742 131.040 121.223 0.125 0.000 2.417 117 L HA 0.583 4.922 4.340 -0.002 0.000 0.259 117 L C -2.381 174.545 176.870 0.092 0.000 1.023 117 L CA -1.604 53.336 54.840 0.166 0.000 0.901 117 L CB 0.386 42.586 42.059 0.236 0.000 1.227 117 L HN 0.303 nan 8.230 nan 0.000 0.454 118 P HA 0.289 nan 4.420 nan 0.000 0.272 118 P C -2.645 174.679 177.300 0.040 0.000 1.254 118 P CA -0.921 62.200 63.100 0.036 0.000 0.795 118 P CB -0.260 31.452 31.700 0.019 0.000 1.022 119 P HA 0.187 nan 4.420 nan 0.000 0.271 119 P C -0.804 176.512 177.300 0.026 0.000 1.380 119 P CA 0.680 63.797 63.100 0.028 0.000 0.992 119 P CB -0.177 31.535 31.700 0.019 0.000 1.230 120 I N 2.877 123.466 120.570 0.032 0.000 2.418 120 I HA 0.277 4.446 4.170 -0.002 0.000 0.287 120 I C 0.798 176.930 176.117 0.026 0.000 1.008 120 I CA -1.097 60.218 61.300 0.024 0.000 1.104 120 I CB 2.269 40.280 38.000 0.018 0.000 1.264 120 I HN 0.120 nan 8.210 nan 0.000 0.438 121 K N 4.728 125.140 120.400 0.020 0.000 2.451 121 K HA 0.182 4.501 4.320 -0.002 0.000 0.280 121 K C 1.090 177.702 176.600 0.019 0.000 1.020 121 K CA 1.269 57.568 56.287 0.019 0.000 1.008 121 K CB 0.411 32.920 32.500 0.014 0.000 0.917 121 K HN 0.947 nan 8.250 nan 0.000 0.478 122 G N 1.998 110.812 108.800 0.023 0.000 2.199 122 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.254 122 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.254 122 G C -0.046 174.874 174.900 0.033 0.000 0.982 122 G CA 0.158 45.272 45.100 0.023 0.000 0.632 122 G HN 0.879 nan 8.290 nan 0.000 0.529 123 A N 0.377 123.222 122.820 0.042 0.000 2.412 123 A HA 0.718 5.037 4.320 -0.002 0.000 0.334 123 A C -0.029 177.623 177.584 0.114 0.000 1.419 123 A CA -0.113 51.965 52.037 0.067 0.000 0.930 123 A CB 0.699 19.726 19.000 0.044 0.000 1.149 123 A HN 0.206 nan 8.150 nan 0.000 0.515 124 E N 1.820 122.101 120.200 0.135 0.000 2.331 124 E HA 0.400 4.749 4.350 -0.002 0.000 0.275 124 E C -1.200 175.500 176.600 0.165 0.000 0.895 124 E CA -0.454 56.027 56.400 0.135 0.000 0.753 124 E CB 1.993 31.742 29.700 0.082 0.000 1.216 124 E HN 0.631 nan 8.360 nan 0.000 0.434 125 I N 2.684 123.337 120.570 0.139 0.000 2.371 125 I HA 0.143 4.312 4.170 -0.002 0.000 0.290 125 I C 0.765 176.914 176.117 0.053 0.000 1.028 125 I CA -0.391 60.968 61.300 0.099 0.000 1.345 125 I CB 0.644 38.644 38.000 -0.001 0.000 1.407 125 I HN 0.120 nan 8.210 nan 0.000 0.501 126 K N 5.335 125.766 120.400 0.052 0.000 2.473 126 K HA -0.106 4.213 4.320 -0.002 0.000 0.277 126 K C 0.236 176.838 176.600 0.003 0.000 1.052 126 K CA 0.334 56.637 56.287 0.028 0.000 1.114 126 K CB 0.207 32.722 32.500 0.025 0.000 0.869 126 K HN 0.492 nan 8.250 nan 0.000 0.481 127 E N 1.694 121.897 120.200 0.005 0.000 2.558 127 E HA -0.099 4.250 4.350 -0.002 0.000 0.255 127 E C 0.957 177.548 176.600 -0.016 0.000 0.968 127 E CA 1.218 57.615 56.400 -0.004 0.000 0.939 127 E CB 0.002 29.703 29.700 0.002 0.000 0.921 127 E HN 0.716 nan 8.360 nan 0.000 0.477 128 G N 3.169 111.952 108.800 -0.029 0.000 2.217 128 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.246 128 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.246 128 G C 0.242 175.106 174.900 -0.060 0.000 0.990 128 G CA 0.314 45.392 45.100 -0.037 0.000 0.627 128 G HN 1.131 nan 8.290 nan 0.000 0.522 129 S N 0.178 115.834 115.700 -0.074 0.000 2.549 129 S HA 0.621 5.090 4.470 -0.002 0.000 0.279 129 S C 1.109 175.588 174.600 -0.203 0.000 1.321 129 S CA -0.148 57.986 58.200 -0.109 0.000 1.054 129 S CB 1.328 64.474 63.200 -0.091 0.000 0.899 129 S HN 0.584 nan 8.310 nan 0.000 0.497 130 L N 1.651 122.741 121.223 -0.221 0.000 2.700 130 L HA 0.302 4.641 4.340 -0.002 0.000 0.234 130 L C 1.028 177.582 176.870 -0.527 0.000 1.156 130 L CA 0.174 54.821 54.840 -0.323 0.000 0.946 130 L CB -0.320 41.637 42.059 -0.170 0.000 1.216 130 L HN 0.778 nan 8.230 nan 0.000 0.493 131 E N -0.056 119.864 120.200 -0.467 0.000 2.734 131 E HA 0.156 4.505 4.350 -0.002 0.000 0.211 131 E C -0.544 175.908 176.600 -0.248 0.000 0.991 131 E CA -0.401 55.778 56.400 -0.369 0.000 1.065 131 E CB 0.442 30.093 29.700 -0.081 0.000 1.047 131 E HN 0.211 nan 8.360 nan 0.000 0.470 132 F N 1.585 121.489 119.950 -0.076 0.000 2.969 132 F HA -0.260 4.266 4.527 -0.002 0.000 0.273 132 F C 0.452 176.228 175.800 -0.041 0.000 0.986 132 F CA 0.485 58.360 58.000 -0.208 0.000 0.926 132 F CB -1.731 37.083 39.000 -0.311 0.000 0.887 132 F HN 0.171 nan 8.300 nan 0.000 0.816 133 E N 1.583 121.836 120.200 0.090 0.000 2.200 133 E HA 0.680 5.029 4.350 -0.002 0.000 0.283 133 E C 0.190 176.905 176.600 0.191 0.000 1.015 133 E CA -0.234 56.259 56.400 0.155 0.000 0.819 133 E CB 1.273 31.018 29.700 0.075 0.000 1.081 133 E HN 0.402 nan 8.360 nan 0.000 0.397 134 A N 3.176 126.164 122.820 0.280 0.000 2.351 134 A HA 0.162 4.481 4.320 -0.002 0.000 0.257 134 A C 1.194 178.859 177.584 0.137 0.000 1.087 134 A CA 0.163 52.357 52.037 0.261 0.000 0.798 134 A CB 0.627 19.772 19.000 0.241 0.000 1.033 134 A HN 0.889 nan 8.150 nan 0.000 0.488 135 T N 0.145 114.766 114.554 0.111 0.000 2.951 135 T HA -0.003 4.346 4.350 -0.002 0.000 0.268 135 T C 0.598 175.330 174.700 0.053 0.000 1.073 135 T CA 0.882 63.023 62.100 0.069 0.000 1.134 135 T CB -0.403 68.500 68.868 0.058 0.000 0.884 135 T HN 0.484 nan 8.240 nan 0.000 0.479 136 L N 2.522 123.776 121.223 0.053 0.000 2.290 136 L HA 0.418 4.757 4.340 -0.002 0.000 0.284 136 L C 0.112 176.996 176.870 0.023 0.000 1.078 136 L CA -0.940 53.918 54.840 0.030 0.000 0.815 136 L CB 0.767 42.838 42.059 0.019 0.000 1.162 136 L HN 0.280 nan 8.230 nan 0.000 0.435 137 E N 5.044 125.253 120.200 0.015 0.000 2.415 137 E HA -0.025 4.324 4.350 -0.002 0.000 0.263 137 E C -0.028 176.568 176.600 -0.008 0.000 0.995 137 E CA 0.293 56.698 56.400 0.008 0.000 0.915 137 E CB 0.189 29.892 29.700 0.005 0.000 0.951 137 E HN 0.793 nan 8.360 nan 0.000 0.449 138 N N 1.639 120.331 118.700 -0.013 0.000 2.967 138 N HA -0.202 4.537 4.740 -0.002 0.000 0.241 138 N C -0.971 174.501 175.510 -0.063 0.000 0.983 138 N CA 0.639 53.665 53.050 -0.039 0.000 0.918 138 N CB -1.208 37.252 38.487 -0.046 0.000 1.109 138 N HN 0.401 nan 8.380 nan 0.000 0.567 139 L N 2.080 123.274 121.223 -0.048 0.000 2.265 139 L HA 0.427 4.766 4.340 -0.002 0.000 0.289 139 L C -0.308 176.506 176.870 -0.092 0.000 1.033 139 L CA -0.036 54.748 54.840 -0.093 0.000 0.814 139 L CB 1.111 43.130 42.059 -0.066 0.000 1.203 139 L HN -0.027 nan 8.230 nan 0.000 0.423 140 Q N 4.509 124.208 119.800 -0.167 0.000 2.387 140 Q HA 0.502 4.841 4.340 -0.002 0.000 0.273 140 Q C -1.398 174.451 176.000 -0.252 0.000 1.089 140 Q CA -0.380 55.362 55.803 -0.100 0.000 0.824 140 Q CB 2.479 31.202 28.738 -0.026 0.000 1.367 140 Q HN 0.541 nan 8.270 nan 0.000 0.443 141 F N -0.276 119.717 119.950 0.072 0.000 2.538 141 F HA 0.531 5.057 4.527 -0.002 0.000 0.325 141 F C 0.016 175.869 175.800 0.088 0.000 1.066 141 F CA -0.964 57.081 58.000 0.074 0.000 0.946 141 F CB 1.857 40.917 39.000 0.099 0.000 1.199 141 F HN 0.106 nan 8.300 nan 0.000 0.473 142 V N 2.924 123.000 119.914 0.270 0.000 2.327 142 V HA 0.332 4.451 4.120 -0.002 0.000 0.272 142 V C 0.066 176.311 176.094 0.251 0.000 1.019 142 V CA -0.547 61.881 62.300 0.215 0.000 0.814 142 V CB 1.015 32.931 31.823 0.154 0.000 1.040 142 V HN 0.940 nan 8.190 nan 0.000 0.440 143 K N 3.293 123.833 120.400 0.234 0.000 2.735 143 K HA 0.417 4.736 4.320 -0.002 0.000 0.197 143 K C 0.244 177.016 176.600 0.286 0.000 1.468 143 K CA -0.124 56.273 56.287 0.183 0.000 1.109 143 K CB 0.650 33.109 32.500 -0.069 0.000 1.732 143 K HN 0.467 nan 8.250 nan 0.000 0.541 144 L N 1.271 122.679 121.223 0.308 0.000 2.431 144 L HA 0.209 4.548 4.340 -0.002 0.000 0.260 144 L C 1.194 178.150 176.870 0.144 0.000 1.098 144 L CA -0.562 54.452 54.840 0.290 0.000 0.800 144 L CB 0.186 42.418 42.059 0.288 0.000 1.210 144 L HN 0.179 nan 8.230 nan 0.000 0.465 145 Y N 1.003 121.074 120.300 -0.380 0.000 2.114 145 Y HA -0.321 4.228 4.550 -0.002 0.000 0.282 145 Y C 2.324 178.177 175.900 -0.079 0.000 1.165 145 Y CA 1.996 59.718 58.100 -0.629 0.000 1.148 145 Y CB -0.094 37.904 38.460 -0.769 0.000 0.972 145 Y HN 0.605 nan 8.280 nan 0.000 0.504 146 Q N 0.468 120.227 119.800 -0.068 0.000 2.084 146 Q HA -0.189 4.150 4.340 -0.002 0.000 0.202 146 Q C 1.954 177.903 176.000 -0.085 0.000 0.978 146 Q CA 2.171 57.911 55.803 -0.105 0.000 0.844 146 Q CB -0.527 28.229 28.738 0.030 0.000 0.898 146 Q HN 0.662 nan 8.270 nan 0.000 0.426 147 N N -0.447 118.266 118.700 0.021 0.000 2.104 147 N HA -0.196 4.543 4.740 -0.002 0.000 0.190 147 N C 1.702 177.182 175.510 -0.050 0.000 1.024 147 N CA 1.126 54.212 53.050 0.062 0.000 0.853 147 N CB -0.181 38.413 38.487 0.178 0.000 1.008 147 N HN 0.106 nan 8.380 nan 0.000 0.424 148 S N 0.450 116.058 115.700 -0.153 0.000 2.355 148 S HA -0.015 4.454 4.470 -0.002 0.000 0.222 148 S C 2.053 176.304 174.600 -0.582 0.000 1.031 148 S CA 1.031 58.989 58.200 -0.403 0.000 0.993 148 S CB -0.268 62.589 63.200 -0.572 0.000 0.859 148 S HN 0.399 nan 8.310 nan 0.000 0.453 149 A N 1.085 123.573 122.820 -0.553 0.000 1.978 149 A HA -0.145 4.174 4.320 -0.002 0.000 0.220 149 A C 1.926 179.391 177.584 -0.199 0.000 1.170 149 A CA 2.089 53.908 52.037 -0.362 0.000 0.636 149 A CB -0.985 17.847 19.000 -0.281 0.000 0.810 149 A HN 0.639 nan 8.150 nan 0.000 0.448 150 D N -0.302 120.008 120.400 -0.150 0.000 2.097 150 D HA -0.107 4.532 4.640 -0.002 0.000 0.197 150 D C 1.917 178.184 176.300 -0.055 0.000 0.984 150 D CA 1.553 55.513 54.000 -0.065 0.000 0.826 150 D CB -0.211 40.579 40.800 -0.017 0.000 0.973 150 D HN 0.156 nan 8.370 nan 0.000 0.460 151 V N 0.848 120.722 119.914 -0.068 0.000 2.295 151 V HA -0.200 3.919 4.120 -0.002 0.000 0.246 151 V C 2.676 178.754 176.094 -0.027 0.000 1.049 151 V CA 1.223 63.515 62.300 -0.013 0.000 1.024 151 V CB -0.355 31.499 31.823 0.051 0.000 0.648 151 V HN 0.272 nan 8.190 nan 0.000 0.447 152 I N 0.275 120.768 120.570 -0.128 0.000 2.286 152 I HA -0.253 3.916 4.170 -0.002 0.000 0.248 152 I C 2.642 178.733 176.117 -0.043 0.000 1.115 152 I CA 1.368 62.598 61.300 -0.115 0.000 1.392 152 I CB -0.578 37.283 38.000 -0.230 0.000 1.065 152 I HN 0.308 nan 8.210 nan 0.000 0.418 153 A N 1.111 123.904 122.820 -0.045 0.000 1.865 153 A HA -0.236 4.083 4.320 -0.002 0.000 0.217 153 A C 2.300 179.882 177.584 -0.003 0.000 1.191 153 A CA 1.768 53.798 52.037 -0.013 0.000 0.623 153 A CB -0.473 18.518 19.000 -0.015 0.000 0.826 153 A HN 0.327 nan 8.150 nan 0.000 0.444 154 K N -0.954 119.442 120.400 -0.006 0.000 2.288 154 K HA 0.030 4.349 4.320 -0.002 0.000 0.201 154 K C 1.727 178.328 176.600 0.002 0.000 1.048 154 K CA 0.737 57.022 56.287 -0.003 0.000 0.956 154 K CB -0.209 32.285 32.500 -0.010 0.000 0.746 154 K HN 0.341 nan 8.250 nan 0.000 0.461 155 L N 2.054 123.286 121.223 0.016 0.000 2.131 155 L HA -0.146 4.193 4.340 -0.002 0.000 0.210 155 L C 1.700 178.589 176.870 0.032 0.000 1.092 155 L CA 1.771 56.634 54.840 0.039 0.000 0.759 155 L CB -0.200 41.907 42.059 0.082 0.000 0.903 155 L HN 0.138 nan 8.230 nan 0.000 0.435 156 E N -0.554 119.661 120.200 0.025 0.000 2.204 156 E HA -0.208 4.141 4.350 -0.002 0.000 0.194 156 E C 0.748 177.360 176.600 0.020 0.000 0.989 156 E CA 0.254 56.669 56.400 0.026 0.000 0.824 156 E CB -0.361 29.354 29.700 0.026 0.000 0.756 156 E HN 0.587 nan 8.360 nan 0.000 0.477 157 N N 2.190 120.897 118.700 0.013 0.000 2.347 157 N HA -0.134 4.605 4.740 -0.002 0.000 0.278 157 N C 0.976 176.491 175.510 0.008 0.000 1.367 157 N CA -0.061 52.994 53.050 0.008 0.000 0.898 157 N CB 0.363 38.850 38.487 0.001 0.000 1.203 157 N HN 0.033 nan 8.380 nan 0.000 0.491 158 K N 3.036 123.442 120.400 0.010 0.000 2.442 158 K HA -0.178 4.141 4.320 -0.002 0.000 0.200 158 K C 0.129 176.732 176.600 0.005 0.000 1.045 158 K CA 1.370 57.663 56.287 0.010 0.000 0.937 158 K CB 0.209 32.715 32.500 0.011 0.000 0.757 158 K HN 0.612 nan 8.250 nan 0.000 0.474 159 D N 0.437 120.837 120.400 0.001 0.000 2.323 159 D HA -0.037 4.602 4.640 -0.002 0.000 0.209 159 D C 0.293 176.587 176.300 -0.010 0.000 0.973 159 D CA 0.351 54.349 54.000 -0.004 0.000 0.874 159 D CB 0.248 41.045 40.800 -0.004 0.000 0.930 159 D HN 0.149 nan 8.370 nan 0.000 0.521 160 I N 1.925 122.488 120.570 -0.012 0.000 2.329 160 I HA 0.056 4.225 4.170 -0.002 0.000 0.295 160 I C 1.300 177.404 176.117 -0.021 0.000 1.109 160 I CA 0.304 61.588 61.300 -0.027 0.000 1.297 160 I CB 0.696 38.676 38.000 -0.034 0.000 1.433 160 I HN -0.204 nan 8.210 nan 0.000 0.509 161 K N 5.483 125.868 120.400 -0.024 0.000 2.286 161 K HA 0.213 4.532 4.320 -0.002 0.000 0.203 161 K C 0.322 176.907 176.600 -0.025 0.000 1.078 161 K CA 0.180 56.458 56.287 -0.014 0.000 0.957 161 K CB 0.492 32.987 32.500 -0.007 0.000 1.018 161 K HN 0.439 nan 8.250 nan 0.000 0.484 162 R N 1.593 122.069 120.500 -0.041 0.000 2.393 162 R HA 0.448 4.787 4.340 -0.002 0.000 0.310 162 R C -0.851 175.384 176.300 -0.108 0.000 0.968 162 R CA -0.556 55.511 56.100 -0.054 0.000 0.867 162 R CB 1.905 32.187 30.300 -0.031 0.000 1.124 162 R HN -0.183 nan 8.270 nan 0.000 0.450 163 V N 1.589 121.412 119.914 -0.150 0.000 2.531 163 V HA 0.521 4.640 4.120 -0.002 0.000 0.301 163 V C -0.187 175.773 176.094 -0.224 0.000 1.034 163 V CA -0.965 61.175 62.300 -0.268 0.000 0.865 163 V CB 1.779 33.284 31.823 -0.529 0.000 0.995 163 V HN 0.942 nan 8.190 nan 0.000 0.424 164 A N 4.579 127.270 122.820 -0.214 0.000 2.290 164 A HA 0.814 5.133 4.320 -0.002 0.000 0.310 164 A C -0.613 176.868 177.584 -0.172 0.000 1.202 164 A CA -0.465 51.464 52.037 -0.181 0.000 0.837 164 A CB 1.134 20.038 19.000 -0.160 0.000 1.139 164 A HN 0.709 nan 8.150 nan 0.000 0.509 165 V N 3.801 123.645 119.914 -0.116 0.000 2.357 165 V HA 0.309 4.428 4.120 -0.002 0.000 0.284 165 V C -0.266 175.792 176.094 -0.059 0.000 1.018 165 V CA -0.490 61.772 62.300 -0.062 0.000 0.841 165 V CB 1.418 33.257 31.823 0.026 0.000 0.991 165 V HN 0.612 nan 8.190 nan 0.000 0.437 166 V N 4.053 123.921 119.914 -0.077 0.000 2.348 166 V HA 0.875 4.994 4.120 -0.002 0.000 0.270 166 V C 0.632 176.686 176.094 -0.066 0.000 1.037 166 V CA 0.234 62.494 62.300 -0.068 0.000 0.872 166 V CB 0.746 32.518 31.823 -0.084 0.000 1.002 166 V HN 1.232 nan 8.190 nan 0.000 0.464 167 G N 4.007 112.778 108.800 -0.048 0.000 3.305 167 G HA2 0.307 4.266 3.960 -0.002 0.000 0.649 167 G HA3 0.307 4.266 3.960 -0.002 0.000 0.649 167 G C -0.155 174.713 174.900 -0.052 0.000 1.255 167 G CA -0.273 44.786 45.100 -0.069 0.000 1.137 167 G HN 1.289 nan 8.290 nan 0.000 0.535 168 A N 1.493 124.272 122.820 -0.068 0.000 2.577 168 A HA 0.742 5.061 4.320 -0.002 0.000 0.280 168 A C 1.500 179.055 177.584 -0.049 0.000 1.331 168 A CA 1.157 53.153 52.037 -0.068 0.000 0.935 168 A CB -0.162 18.701 19.000 -0.229 0.000 1.082 168 A HN 1.992 nan 8.150 nan 0.000 0.525 169 G N -1.231 107.550 108.800 -0.032 0.000 2.553 169 G HA2 0.286 4.245 3.960 -0.002 0.000 0.278 169 G HA3 0.286 4.245 3.960 -0.002 0.000 0.278 169 G C 0.745 175.652 174.900 0.012 0.000 1.349 169 G CA 0.117 45.253 45.100 0.060 0.000 1.037 169 G HN 0.656 nan 8.290 nan 0.000 0.508 170 Y N -1.252 119.029 120.300 -0.033 0.000 2.256 170 Y HA -0.096 4.453 4.550 -0.002 0.000 0.288 170 Y C 2.268 178.135 175.900 -0.055 0.000 1.155 170 Y CA 1.466 59.499 58.100 -0.111 0.000 1.203 170 Y CB -0.485 37.813 38.460 -0.271 0.000 0.980 170 Y HN 0.203 nan 8.280 nan 0.000 0.530 171 I N 1.002 121.242 120.570 -0.550 0.000 2.286 171 I HA -0.130 4.039 4.170 -0.002 0.000 0.245 171 I C 2.777 178.817 176.117 -0.129 0.000 1.104 171 I CA 1.278 62.380 61.300 -0.330 0.000 1.397 171 I CB -0.871 36.876 38.000 -0.421 0.000 1.072 171 I HN 0.463 nan 8.210 nan 0.000 0.417 172 G N 0.608 109.337 108.800 -0.118 0.000 2.418 172 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.217 172 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.217 172 G C 1.709 176.616 174.900 0.012 0.000 1.158 172 G CA 0.778 45.857 45.100 -0.035 0.000 0.771 172 G HN 0.226 nan 8.290 nan 0.000 0.545 173 V N 0.785 120.706 119.914 0.012 0.000 2.343 173 V HA -0.170 3.949 4.120 -0.002 0.000 0.247 173 V C 2.673 178.760 176.094 -0.011 0.000 1.051 173 V CA 2.152 64.471 62.300 0.030 0.000 1.036 173 V CB -0.492 31.352 31.823 0.035 0.000 0.654 173 V HN 0.464 nan 8.190 nan 0.000 0.451 174 E N 0.046 120.233 120.200 -0.023 0.000 2.072 174 E HA -0.161 4.189 4.350 -0.002 0.000 0.191 174 E C 2.234 178.774 176.600 -0.100 0.000 0.985 174 E CA 1.168 57.530 56.400 -0.063 0.000 0.801 174 E CB -0.178 29.514 29.700 -0.013 0.000 0.750 174 E HN 0.498 nan 8.360 nan 0.000 0.452 175 L N 0.502 121.685 121.223 -0.067 0.000 2.217 175 L HA -0.100 4.239 4.340 -0.002 0.000 0.211 175 L C 2.539 179.406 176.870 -0.006 0.000 1.107 175 L CA 0.599 55.371 54.840 -0.112 0.000 0.783 175 L CB -0.389 41.690 42.059 0.033 0.000 0.919 175 L HN 0.131 nan 8.230 nan 0.000 0.442 176 A N 0.130 122.997 122.820 0.079 0.000 1.877 176 A HA -0.258 4.061 4.320 -0.002 0.000 0.216 176 A C 2.279 179.919 177.584 0.094 0.000 1.186 176 A CA 1.850 53.976 52.037 0.148 0.000 0.620 176 A CB -0.461 18.608 19.000 0.116 0.000 0.822 176 A HN 0.474 nan 8.150 nan 0.000 0.443 177 E N -0.045 120.135 120.200 -0.034 0.000 2.072 177 E HA -0.101 4.248 4.350 -0.002 0.000 0.191 177 E C 2.114 178.631 176.600 -0.138 0.000 0.985 177 E CA 1.028 57.337 56.400 -0.152 0.000 0.801 177 E CB -0.284 29.123 29.700 -0.488 0.000 0.750 177 E HN 0.505 nan 8.360 nan 0.000 0.452 178 A N 0.679 123.371 122.820 -0.213 0.000 1.865 178 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 178 A C 1.974 179.409 177.584 -0.247 0.000 1.191 178 A CA 1.578 53.438 52.037 -0.294 0.000 0.623 178 A CB -1.141 17.569 19.000 -0.485 0.000 0.826 178 A HN 0.417 nan 8.150 nan 0.000 0.444 179 F N -0.416 119.524 119.950 -0.018 0.000 2.269 179 F HA -0.176 4.350 4.527 -0.002 0.000 0.301 179 F C 2.705 178.516 175.800 0.018 0.000 1.082 179 F CA 1.310 59.305 58.000 -0.009 0.000 1.360 179 F CB -0.033 38.956 39.000 -0.018 0.000 1.041 179 F HN 0.278 nan 8.300 nan 0.000 0.512 180 Q N 1.261 121.175 119.800 0.191 0.000 2.123 180 Q HA -0.136 4.204 4.340 -0.002 0.000 0.199 180 Q C 2.140 178.227 176.000 0.145 0.000 0.966 180 Q CA 1.347 57.256 55.803 0.177 0.000 0.845 180 Q CB -0.172 28.709 28.738 0.239 0.000 0.907 180 Q HN 0.358 nan 8.270 nan 0.000 0.439 181 R N -0.021 120.540 120.500 0.102 0.000 2.193 181 R HA -0.030 4.309 4.340 -0.002 0.000 0.229 181 R C 1.522 177.862 176.300 0.067 0.000 1.110 181 R CA 0.709 56.856 56.100 0.078 0.000 0.988 181 R CB 0.130 30.441 30.300 0.018 0.000 0.871 181 R HN -0.044 nan 8.270 nan 0.000 0.458 182 K N -0.103 120.340 120.400 0.073 0.000 2.476 182 K HA 0.095 4.414 4.320 -0.002 0.000 0.196 182 K C 0.647 177.299 176.600 0.086 0.000 1.025 182 K CA 0.439 56.773 56.287 0.079 0.000 1.138 182 K CB 0.464 33.026 32.500 0.103 0.000 0.860 182 K HN 0.368 nan 8.250 nan 0.000 0.515 183 G N 2.154 111.006 108.800 0.087 0.000 2.225 183 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.267 183 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.267 183 G C -0.119 174.822 174.900 0.070 0.000 1.024 183 G CA 0.390 45.534 45.100 0.074 0.000 0.784 183 G HN 0.154 nan 8.290 nan 0.000 0.507 184 K N 0.458 120.913 120.400 0.090 0.000 2.118 184 K HA 0.449 4.768 4.320 -0.002 0.000 0.254 184 K C 0.366 177.002 176.600 0.059 0.000 0.961 184 K CA -0.661 55.666 56.287 0.067 0.000 0.876 184 K CB 1.368 33.914 32.500 0.077 0.000 1.077 184 K HN 0.475 nan 8.250 nan 0.000 0.440 185 E N 1.139 121.354 120.200 0.025 0.000 2.259 185 E HA 0.221 4.570 4.350 -0.002 0.000 0.281 185 E C -0.535 176.065 176.600 0.001 0.000 1.037 185 E CA -0.456 55.955 56.400 0.017 0.000 0.854 185 E CB 1.089 30.792 29.700 0.004 0.000 1.051 185 E HN 0.115 nan 8.360 nan 0.000 0.409 186 V N 3.551 123.474 119.914 0.015 0.000 2.628 186 V HA 0.367 4.486 4.120 -0.002 0.000 0.306 186 V C -0.561 175.508 176.094 -0.042 0.000 1.045 186 V CA -0.894 61.404 62.300 -0.003 0.000 0.905 186 V CB 1.938 33.804 31.823 0.071 0.000 0.997 186 V HN 0.423 nan 8.190 nan 0.000 0.436 187 V N 6.382 126.238 119.914 -0.098 0.000 2.443 187 V HA 0.522 4.641 4.120 -0.002 0.000 0.293 187 V C -0.719 175.277 176.094 -0.162 0.000 1.021 187 V CA -0.405 61.790 62.300 -0.175 0.000 0.848 187 V CB 1.493 33.127 31.823 -0.314 0.000 0.998 187 V HN 0.787 nan 8.190 nan 0.000 0.424 188 L N 7.897 129.059 121.223 -0.103 0.000 2.261 188 L HA 0.573 4.912 4.340 -0.002 0.000 0.289 188 L C -0.598 176.296 176.870 0.041 0.000 1.059 188 L CA -0.258 54.589 54.840 0.012 0.000 0.816 188 L CB 1.062 43.207 42.059 0.143 0.000 1.191 188 L HN 0.604 nan 8.230 nan 0.000 0.431 189 I N 4.003 124.581 120.570 0.012 0.000 2.441 189 I HA 0.466 4.635 4.170 -0.002 0.000 0.295 189 I C -0.628 175.548 176.117 0.098 0.000 0.994 189 I CA -0.432 60.892 61.300 0.041 0.000 1.144 189 I CB 1.884 39.835 38.000 -0.081 0.000 1.314 189 I HN 0.451 nan 8.210 nan 0.000 0.445 190 D N 3.135 123.627 120.400 0.153 0.000 2.654 190 D HA 0.254 4.893 4.640 -0.002 0.000 0.231 190 D C 0.313 176.643 176.300 0.050 0.000 1.239 190 D CA -0.475 53.552 54.000 0.046 0.000 0.790 190 D CB 2.727 43.484 40.800 -0.073 0.000 1.480 190 D HN 0.181 nan 8.370 nan 0.000 0.442 191 V N 0.857 120.777 119.914 0.009 0.000 2.307 191 V HA -0.100 4.019 4.120 -0.002 0.000 0.245 191 V C 1.328 177.425 176.094 0.005 0.000 1.045 191 V CA 1.365 63.674 62.300 0.016 0.000 1.024 191 V CB -0.654 31.170 31.823 0.001 0.000 0.651 191 V HN 0.585 nan 8.190 nan 0.000 0.449 192 V N 1.061 120.950 119.914 -0.041 0.000 3.032 192 V HA 0.048 4.167 4.120 -0.002 0.000 0.307 192 V C 0.952 177.009 176.094 -0.063 0.000 1.097 192 V CA 0.193 62.453 62.300 -0.066 0.000 1.191 192 V CB 0.205 31.959 31.823 -0.116 0.000 0.964 192 V HN 0.642 nan 8.190 nan 0.000 0.494 193 D N 0.277 120.663 120.400 -0.023 0.000 2.325 193 D HA 0.220 4.859 4.640 -0.002 0.000 0.234 193 D C 0.443 176.754 176.300 0.018 0.000 1.122 193 D CA 0.390 54.424 54.000 0.057 0.000 0.850 193 D CB 0.134 40.978 40.800 0.074 0.000 0.921 193 D HN 0.789 nan 8.370 nan 0.000 0.513 194 T N -1.220 113.182 114.554 -0.253 0.000 2.802 194 T HA 0.449 4.798 4.350 -0.002 0.000 0.311 194 T C -0.933 173.344 174.700 -0.705 0.000 1.405 194 T CA -0.722 61.153 62.100 -0.374 0.000 1.016 194 T CB 0.906 69.716 68.868 -0.096 0.000 1.352 194 T HN 0.340 nan 8.240 nan 0.000 0.498 195 C N 2.660 121.624 119.300 -0.560 0.000 2.362 195 C HA 0.776 5.235 4.460 -0.002 0.000 0.363 195 C C 1.379 176.331 174.990 -0.063 0.000 1.220 195 C CA -0.791 58.013 59.018 -0.356 0.000 2.379 195 C CB -1.123 26.554 27.740 -0.106 0.000 2.351 195 C HN 1.187 nan 8.230 nan 0.000 0.582 196 L N -0.429 120.828 121.223 0.056 0.000 3.843 196 L HA -0.211 4.128 4.340 -0.002 0.000 0.411 196 L C 1.166 178.202 176.870 0.277 0.000 1.205 196 L CA 0.480 55.490 54.840 0.284 0.000 0.945 196 L CB -2.157 40.094 42.059 0.320 0.000 1.929 196 L HN 1.137 nan 8.230 nan 0.000 0.934 197 A N 0.283 123.159 122.820 0.093 0.000 2.567 197 A HA 0.387 4.706 4.320 -0.002 0.000 0.240 197 A C 1.665 179.220 177.584 -0.049 0.000 1.053 197 A CA 1.164 53.206 52.037 0.008 0.000 0.755 197 A CB 0.194 19.160 19.000 -0.057 0.000 0.978 197 A HN 1.469 nan 8.150 nan 0.000 0.507 198 G N 0.873 109.627 108.800 -0.076 0.000 2.234 198 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.260 198 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.260 198 G C 0.677 175.424 174.900 -0.255 0.000 0.987 198 G CA 1.261 46.248 45.100 -0.188 0.000 0.625 198 G HN 0.832 nan 8.290 nan 0.000 0.532 199 Y N -1.020 119.233 120.300 -0.078 0.000 2.441 199 Y HA 0.501 5.051 4.550 -0.001 0.000 0.288 199 Y C 1.147 176.706 175.900 -0.568 0.000 1.118 199 Y CA 0.528 58.466 58.100 -0.271 0.000 1.215 199 Y CB 0.342 38.719 38.460 -0.138 0.000 1.118 199 Y HN 0.319 nan 8.280 nan 0.000 0.547 200 Y N -0.487 119.893 120.300 0.135 0.000 2.553 200 Y HA 0.321 4.870 4.550 -0.002 0.000 0.347 200 Y C -0.343 175.570 175.900 0.022 0.000 1.019 200 Y CA -1.979 56.155 58.100 0.056 0.000 1.032 200 Y CB 1.007 39.495 38.460 0.047 0.000 1.284 200 Y HN -0.230 nan 8.280 nan 0.000 0.466 201 D N 0.997 121.492 120.400 0.158 0.000 2.344 201 D HA 0.098 4.737 4.640 -0.002 0.000 0.244 201 D C 1.214 177.565 176.300 0.085 0.000 1.134 201 D CA -0.171 53.879 54.000 0.083 0.000 0.930 201 D CB 1.045 41.871 40.800 0.044 0.000 1.175 201 D HN 0.508 nan 8.370 nan 0.000 0.437 202 R N 1.539 122.071 120.500 0.053 0.000 2.140 202 R HA -0.206 4.133 4.340 -0.002 0.000 0.250 202 R C 1.163 177.488 176.300 0.042 0.000 1.150 202 R CA 1.944 58.072 56.100 0.046 0.000 0.966 202 R CB -0.510 29.809 30.300 0.033 0.000 0.869 202 R HN 0.637 nan 8.270 nan 0.000 0.445 203 D N -0.311 120.109 120.400 0.034 0.000 2.219 203 D HA -0.166 4.473 4.640 -0.002 0.000 0.205 203 D C 2.144 178.454 176.300 0.016 0.000 0.970 203 D CA 0.871 54.884 54.000 0.022 0.000 0.851 203 D CB -0.507 40.301 40.800 0.013 0.000 0.943 203 D HN 0.343 nan 8.370 nan 0.000 0.488 204 L N 0.806 122.045 121.223 0.026 0.000 2.209 204 L HA -0.030 4.309 4.340 -0.002 0.000 0.207 204 L C 2.722 179.571 176.870 -0.036 0.000 1.094 204 L CA 1.391 56.223 54.840 -0.014 0.000 0.790 204 L CB -0.565 41.498 42.059 0.006 0.000 0.932 204 L HN 0.171 nan 8.230 nan 0.000 0.447 205 T N -4.507 110.062 114.554 0.025 0.000 2.951 205 T HA -0.118 4.231 4.350 -0.002 0.000 0.268 205 T C 1.410 176.140 174.700 0.050 0.000 1.073 205 T CA 0.902 63.022 62.100 0.033 0.000 1.134 205 T CB -0.187 68.720 68.868 0.065 0.000 0.884 205 T HN 0.113 nan 8.240 nan 0.000 0.479 206 D N 1.049 121.477 120.400 0.046 0.000 2.117 206 D HA 0.024 4.663 4.640 -0.002 0.000 0.198 206 D C 1.942 178.262 176.300 0.034 0.000 0.982 206 D CA 0.475 54.507 54.000 0.054 0.000 0.828 206 D CB -0.460 40.363 40.800 0.038 0.000 0.967 206 D HN 0.245 nan 8.370 nan 0.000 0.464 207 L N 0.224 121.451 121.223 0.006 0.000 2.042 207 L HA -0.134 4.205 4.340 -0.002 0.000 0.210 207 L C 2.123 178.988 176.870 -0.008 0.000 1.076 207 L CA 1.511 56.344 54.840 -0.012 0.000 0.749 207 L CB -0.479 41.558 42.059 -0.038 0.000 0.893 207 L HN -0.003 nan 8.230 nan 0.000 0.432 208 M N -1.021 118.568 119.600 -0.017 0.000 2.254 208 M HA 0.030 4.509 4.480 -0.002 0.000 0.265 208 M C 2.075 178.414 176.300 0.066 0.000 1.066 208 M CA 1.699 56.998 55.300 -0.003 0.000 1.123 208 M CB -0.528 32.041 32.600 -0.050 0.000 1.388 208 M HN 0.251 nan 8.290 nan 0.000 0.425 209 A N -0.034 122.843 122.820 0.095 0.000 1.873 209 A HA -0.191 4.128 4.320 -0.002 0.000 0.215 209 A C 2.251 179.876 177.584 0.068 0.000 1.186 209 A CA 1.959 54.078 52.037 0.136 0.000 0.616 209 A CB -0.793 18.321 19.000 0.191 0.000 0.823 209 A HN 0.581 nan 8.150 nan 0.000 0.442 210 K N -0.297 120.128 120.400 0.043 0.000 2.147 210 K HA -0.221 4.098 4.320 -0.002 0.000 0.205 210 K C 1.902 178.515 176.600 0.021 0.000 1.049 210 K CA 1.624 57.920 56.287 0.015 0.000 0.936 210 K CB -0.230 32.273 32.500 0.005 0.000 0.722 210 K HN 0.460 nan 8.250 nan 0.000 0.446 211 N N 0.609 119.338 118.700 0.048 0.000 2.120 211 N HA -0.135 4.604 4.740 -0.002 0.000 0.188 211 N C 1.655 177.252 175.510 0.145 0.000 1.024 211 N CA 1.760 54.863 53.050 0.088 0.000 0.852 211 N CB -0.032 38.506 38.487 0.086 0.000 1.003 211 N HN 0.215 nan 8.380 nan 0.000 0.424 212 M N -0.033 119.655 119.600 0.148 0.000 2.200 212 M HA -0.035 4.444 4.480 -0.002 0.000 0.265 212 M C 1.630 177.973 176.300 0.073 0.000 1.066 212 M CA 1.135 56.542 55.300 0.179 0.000 1.127 212 M CB -0.191 32.516 32.600 0.178 0.000 1.379 212 M HN 0.215 nan 8.290 nan 0.000 0.420 213 E N 0.173 120.385 120.200 0.020 0.000 2.204 213 E HA -0.210 4.139 4.350 -0.002 0.000 0.194 213 E C 1.678 178.232 176.600 -0.077 0.000 0.989 213 E CA 0.813 57.194 56.400 -0.032 0.000 0.824 213 E CB -0.107 29.566 29.700 -0.044 0.000 0.756 213 E HN 0.342 nan 8.360 nan 0.000 0.477 214 E N 0.572 120.715 120.200 -0.094 0.000 2.409 214 E HA -0.147 4.203 4.350 -0.002 0.000 0.198 214 E C 0.389 176.689 176.600 -0.500 0.000 1.024 214 E CA 1.044 57.302 56.400 -0.238 0.000 0.861 214 E CB -0.026 29.549 29.700 -0.208 0.000 0.788 214 E HN 0.326 nan 8.360 nan 0.000 0.521 215 H N -1.908 116.969 119.070 -0.321 0.000 2.512 215 H HA 0.418 4.973 4.556 -0.002 0.000 0.276 215 H C 0.746 175.968 175.328 -0.177 0.000 1.126 215 H CA 0.347 56.162 56.048 -0.388 0.000 1.060 215 H CB 1.021 30.198 29.762 -0.975 0.000 1.646 215 H HN 0.197 nan 8.280 nan 0.000 0.571 216 G N 0.791 109.554 108.800 -0.063 0.000 2.143 216 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.249 216 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.249 216 G C 0.152 175.056 174.900 0.008 0.000 0.981 216 G CA 0.023 45.108 45.100 -0.024 0.000 0.665 216 G HN 0.373 nan 8.290 nan 0.000 0.528 217 I N 1.019 121.605 120.570 0.027 0.000 2.395 217 I HA 0.255 4.424 4.170 -0.002 0.000 0.289 217 I C 0.815 176.919 176.117 -0.022 0.000 1.023 217 I CA -0.335 60.987 61.300 0.035 0.000 1.350 217 I CB 1.418 39.475 38.000 0.094 0.000 1.409 217 I HN 0.266 nan 8.210 nan 0.000 0.507 218 Q N 6.860 126.631 119.800 -0.048 0.000 2.243 218 Q HA 0.505 4.844 4.340 -0.002 0.000 0.252 218 Q C -1.509 174.389 176.000 -0.170 0.000 0.909 218 Q CA -0.612 55.134 55.803 -0.095 0.000 0.922 218 Q CB 1.262 29.954 28.738 -0.076 0.000 1.215 218 Q HN 0.587 nan 8.270 nan 0.000 0.427 219 L N 2.754 123.815 121.223 -0.269 0.000 2.307 219 L HA 0.667 5.006 4.340 -0.002 0.000 0.284 219 L C -0.456 176.119 176.870 -0.493 0.000 1.023 219 L CA -0.764 53.751 54.840 -0.542 0.000 0.810 219 L CB 1.754 43.286 42.059 -0.879 0.000 1.231 219 L HN 0.754 nan 8.230 nan 0.000 0.423 220 A N 4.479 127.045 122.820 -0.423 0.000 3.258 220 A HA 0.549 4.868 4.320 -0.002 0.000 0.318 220 A C -0.461 177.162 177.584 0.065 0.000 0.990 220 A CA -0.442 51.496 52.037 -0.164 0.000 0.885 220 A CB -0.114 18.771 19.000 -0.190 0.000 1.090 220 A HN 0.574 nan 8.150 nan 0.000 0.479 221 F N 0.132 120.084 119.950 0.003 0.000 2.375 221 F HA 0.473 4.999 4.527 -0.002 0.000 0.313 221 F C 1.641 177.452 175.800 0.019 0.000 1.176 221 F CA 0.069 58.073 58.000 0.006 0.000 1.142 221 F CB 0.944 39.949 39.000 0.009 0.000 1.275 221 F HN 0.607 nan 8.300 nan 0.000 0.544 222 G N 1.568 110.502 108.800 0.223 0.000 2.221 222 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.265 222 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.265 222 G C -0.615 174.347 174.900 0.103 0.000 1.041 222 G CA -0.134 45.041 45.100 0.124 0.000 0.807 222 G HN 0.663 nan 8.290 nan 0.000 0.502 223 E N -0.475 119.790 120.200 0.109 0.000 2.292 223 E HA 0.463 4.812 4.350 -0.002 0.000 0.272 223 E C -0.631 176.012 176.600 0.073 0.000 0.881 223 E CA -0.648 55.810 56.400 0.096 0.000 0.754 223 E CB 1.580 31.361 29.700 0.135 0.000 1.201 223 E HN 0.100 nan 8.360 nan 0.000 0.425 224 T N 1.828 116.416 114.554 0.057 0.000 2.733 224 T HA 0.194 4.543 4.350 -0.002 0.000 0.294 224 T C 0.014 174.741 174.700 0.044 0.000 0.956 224 T CA -0.545 61.579 62.100 0.039 0.000 0.987 224 T CB 0.690 69.575 68.868 0.027 0.000 0.920 224 T HN 0.121 nan 8.240 nan 0.000 0.470 225 V N 5.683 125.619 119.914 0.036 0.000 2.450 225 V HA 0.079 4.198 4.120 -0.002 0.000 0.281 225 V C 1.285 177.396 176.094 0.027 0.000 1.019 225 V CA 0.172 62.493 62.300 0.037 0.000 1.062 225 V CB 0.486 32.318 31.823 0.015 0.000 0.979 225 V HN 0.770 nan 8.190 nan 0.000 0.477 226 K N 3.189 123.607 120.400 0.030 0.000 2.276 226 K HA 0.265 4.584 4.320 -0.002 0.000 0.198 226 K C 0.584 177.194 176.600 0.017 0.000 1.052 226 K CA 0.443 56.743 56.287 0.021 0.000 0.984 226 K CB 0.744 33.256 32.500 0.019 0.000 0.836 226 K HN 0.814 nan 8.250 nan 0.000 0.490 227 E N -0.021 120.191 120.200 0.019 0.000 2.378 227 E HA 0.218 4.567 4.350 -0.002 0.000 0.283 227 E C -1.696 174.912 176.600 0.013 0.000 0.979 227 E CA -0.373 56.035 56.400 0.014 0.000 0.795 227 E CB 2.096 31.803 29.700 0.011 0.000 1.221 227 E HN -0.273 nan 8.360 nan 0.000 0.428 228 V N 2.455 122.372 119.914 0.004 0.000 2.357 228 V HA 0.783 4.902 4.120 -0.002 0.000 0.284 228 V C -0.109 175.985 176.094 -0.001 0.000 1.018 228 V CA -0.109 62.189 62.300 -0.003 0.000 0.841 228 V CB 0.796 32.606 31.823 -0.020 0.000 0.991 228 V HN 0.736 nan 8.190 nan 0.000 0.437 229 A N 3.676 126.496 122.820 -0.000 0.000 2.435 229 A HA 1.090 5.410 4.320 -0.002 0.000 0.296 229 A C 0.017 177.599 177.584 -0.003 0.000 1.147 229 A CA -0.243 51.794 52.037 -0.000 0.000 0.775 229 A CB 2.176 21.176 19.000 0.000 0.000 1.340 229 A HN 1.645 nan 8.150 nan 0.000 0.427 230 G N -0.174 108.624 108.800 -0.003 0.000 2.358 230 G HA2 0.318 4.277 3.960 -0.002 0.000 0.303 230 G HA3 0.318 4.277 3.960 -0.002 0.000 0.303 230 G C -1.624 173.274 174.900 -0.003 0.000 1.537 230 G CA -1.014 44.084 45.100 -0.004 0.000 0.928 230 G HN 0.608 nan 8.290 nan 0.000 0.656 231 N N 0.950 119.648 118.700 -0.003 0.000 2.739 231 N HA 0.374 5.113 4.740 -0.002 0.000 0.266 231 N C 1.453 176.963 175.510 -0.001 0.000 1.168 231 N CA 1.276 54.325 53.050 -0.002 0.000 1.055 231 N CB 0.735 39.221 38.487 -0.002 0.000 1.393 231 N HN 1.862 nan 8.380 nan 0.000 0.514 232 G N 1.311 110.112 108.800 0.001 0.000 2.234 232 G HA2 -0.325 3.634 3.960 -0.002 0.000 0.260 232 G HA3 -0.325 3.634 3.960 -0.002 0.000 0.260 232 G C 0.204 175.105 174.900 0.002 0.000 0.987 232 G CA 1.064 46.165 45.100 0.003 0.000 0.625 232 G HN 0.644 nan 8.290 nan 0.000 0.532 233 K N -1.467 118.932 120.400 -0.002 0.000 2.466 233 K HA 0.769 5.088 4.320 -0.002 0.000 0.277 233 K C -0.571 176.022 176.600 -0.011 0.000 1.039 233 K CA -0.967 55.317 56.287 -0.006 0.000 0.904 233 K CB 1.541 34.036 32.500 -0.008 0.000 1.506 233 K HN 0.234 nan 8.250 nan 0.000 0.441 234 V N 1.538 121.441 119.914 -0.019 0.000 2.572 234 V HA 0.067 4.186 4.120 -0.002 0.000 0.291 234 V C 0.343 176.424 176.094 -0.022 0.000 1.039 234 V CA 0.511 62.796 62.300 -0.025 0.000 1.055 234 V CB 0.798 32.595 31.823 -0.043 0.000 0.969 234 V HN 0.911 nan 8.190 nan 0.000 0.482 235 E N 2.742 122.933 120.200 -0.015 0.000 2.633 235 E HA 0.192 4.541 4.350 -0.002 0.000 0.214 235 E C -0.158 176.440 176.600 -0.003 0.000 0.898 235 E CA -0.079 56.315 56.400 -0.011 0.000 1.422 235 E CB 0.957 30.652 29.700 -0.009 0.000 1.398 235 E HN 0.802 nan 8.360 nan 0.000 0.752 236 K N 0.686 121.087 120.400 0.002 0.000 2.589 236 K HA 0.419 4.738 4.320 -0.002 0.000 0.265 236 K C -1.620 174.997 176.600 0.029 0.000 0.935 236 K CA -0.652 55.646 56.287 0.019 0.000 0.850 236 K CB 1.654 34.159 32.500 0.008 0.000 1.372 236 K HN -0.022 nan 8.250 nan 0.000 0.420 237 I N 3.746 124.359 120.570 0.073 0.000 2.433 237 I HA 0.471 4.640 4.170 -0.002 0.000 0.292 237 I C -1.229 174.966 176.117 0.130 0.000 1.001 237 I CA -1.264 60.087 61.300 0.084 0.000 1.119 237 I CB 0.990 39.033 38.000 0.072 0.000 1.289 237 I HN 0.624 nan 8.210 nan 0.000 0.438 238 I N 6.715 127.331 120.570 0.077 0.000 2.404 238 I HA 0.395 4.564 4.170 -0.002 0.000 0.293 238 I C 0.308 176.468 176.117 0.072 0.000 0.992 238 I CA -0.438 60.896 61.300 0.055 0.000 1.149 238 I CB 1.963 39.970 38.000 0.011 0.000 1.315 238 I HN 0.558 nan 8.210 nan 0.000 0.446 239 T N -0.542 114.065 114.554 0.087 0.000 2.919 239 T HA 0.220 4.569 4.350 -0.002 0.000 0.282 239 T C 0.726 175.451 174.700 0.043 0.000 1.020 239 T CA -0.630 61.523 62.100 0.088 0.000 0.994 239 T CB 1.514 70.477 68.868 0.159 0.000 1.180 239 T HN 0.681 nan 8.240 nan 0.000 0.566 240 D N -0.470 119.954 120.400 0.040 0.000 2.363 240 D HA -0.010 4.629 4.640 -0.002 0.000 0.220 240 D C 1.042 177.351 176.300 0.015 0.000 0.994 240 D CA 0.390 54.403 54.000 0.022 0.000 0.890 240 D CB 0.119 40.932 40.800 0.022 0.000 0.906 240 D HN 0.372 nan 8.370 nan 0.000 0.530 241 K N -0.621 119.793 120.400 0.023 0.000 2.424 241 K HA 0.221 4.541 4.320 -0.002 0.000 0.198 241 K C 0.551 177.131 176.600 -0.035 0.000 1.190 241 K CA 0.050 56.341 56.287 0.008 0.000 0.935 241 K CB 0.830 33.350 32.500 0.034 0.000 1.087 241 K HN 0.094 nan 8.250 nan 0.000 0.524 242 N N 0.313 118.976 118.700 -0.062 0.000 3.204 242 N HA 0.183 4.922 4.740 -0.002 0.000 0.285 242 N C -1.431 173.887 175.510 -0.320 0.000 1.536 242 N CA -0.459 52.448 53.050 -0.238 0.000 0.832 242 N CB 2.474 40.712 38.487 -0.416 0.000 1.645 242 N HN -0.075 nan 8.380 nan 0.000 0.586 243 E N 0.078 119.946 120.200 -0.553 0.000 2.314 243 E HA 0.462 4.811 4.350 -0.002 0.000 0.272 243 E C -1.706 174.502 176.600 -0.653 0.000 0.884 243 E CA -0.381 55.778 56.400 -0.402 0.000 0.753 243 E CB 1.496 31.079 29.700 -0.195 0.000 1.213 243 E HN 0.433 nan 8.360 nan 0.000 0.432 244 Y N 1.193 121.478 120.300 -0.025 0.000 2.442 244 Y HA 0.305 4.854 4.550 -0.002 0.000 0.344 244 Y C -0.627 175.254 175.900 -0.032 0.000 0.976 244 Y CA -1.079 57.004 58.100 -0.029 0.000 1.040 244 Y CB 1.813 40.253 38.460 -0.033 0.000 1.228 244 Y HN 0.374 nan 8.280 nan 0.000 0.451 245 D N 3.254 123.715 120.400 0.101 0.000 2.347 245 D HA 0.430 5.069 4.640 -0.002 0.000 0.235 245 D C -0.602 175.722 176.300 0.040 0.000 1.149 245 D CA 0.117 54.145 54.000 0.045 0.000 0.850 245 D CB 1.202 42.012 40.800 0.017 0.000 1.061 245 D HN 0.389 nan 8.370 nan 0.000 0.487 246 V N -0.477 119.448 119.914 0.018 0.000 3.040 246 V HA 0.513 4.632 4.120 -0.002 0.000 0.312 246 V C 0.079 176.152 176.094 -0.035 0.000 1.115 246 V CA -0.793 61.497 62.300 -0.017 0.000 0.998 246 V CB 2.741 34.542 31.823 -0.036 0.000 1.042 246 V HN 0.183 nan 8.190 nan 0.000 0.433 247 D N 1.158 121.524 120.400 -0.058 0.000 2.389 247 D HA 0.284 4.923 4.640 -0.002 0.000 0.206 247 D C 0.149 176.399 176.300 -0.083 0.000 1.055 247 D CA 0.781 54.746 54.000 -0.058 0.000 0.856 247 D CB 1.401 42.170 40.800 -0.052 0.000 0.957 247 D HN 0.639 nan 8.370 nan 0.000 0.509 248 M N 0.708 120.236 119.600 -0.121 0.000 2.534 248 M HA 0.308 4.787 4.480 -0.002 0.000 0.280 248 M C -2.392 173.794 176.300 -0.190 0.000 1.217 248 M CA -0.554 54.651 55.300 -0.158 0.000 0.893 248 M CB 2.864 35.336 32.600 -0.214 0.000 1.730 248 M HN -0.395 nan 8.290 nan 0.000 0.483 249 V N 4.012 123.816 119.914 -0.184 0.000 2.623 249 V HA 0.547 4.666 4.120 -0.002 0.000 0.304 249 V C -1.262 174.702 176.094 -0.216 0.000 1.054 249 V CA -0.621 61.565 62.300 -0.190 0.000 0.882 249 V CB 2.100 33.835 31.823 -0.145 0.000 1.002 249 V HN 0.696 nan 8.190 nan 0.000 0.424 250 I N 5.414 125.857 120.570 -0.213 0.000 2.362 250 I HA 0.434 4.603 4.170 -0.002 0.000 0.289 250 I C -0.209 175.791 176.117 -0.194 0.000 0.994 250 I CA -0.166 61.028 61.300 -0.176 0.000 1.158 250 I CB 1.625 39.595 38.000 -0.051 0.000 1.315 250 I HN 0.394 nan 8.210 nan 0.000 0.451 251 L N 6.484 127.518 121.223 -0.315 0.000 2.255 251 L HA 0.627 4.966 4.340 -0.002 0.000 0.289 251 L C 0.401 177.175 176.870 -0.160 0.000 1.046 251 L CA -0.367 54.303 54.840 -0.282 0.000 0.816 251 L CB 0.940 42.720 42.059 -0.465 0.000 1.197 251 L HN 0.745 nan 8.230 nan 0.000 0.427 252 A N 3.555 126.301 122.820 -0.125 0.000 3.214 252 A HA 0.376 4.695 4.320 -0.002 0.000 0.304 252 A C 0.834 178.301 177.584 -0.195 0.000 0.969 252 A CA -0.279 51.668 52.037 -0.149 0.000 0.986 252 A CB 0.351 19.281 19.000 -0.117 0.000 1.073 252 A HN 0.513 nan 8.150 nan 0.000 0.487 253 V N -0.052 119.760 119.914 -0.170 0.000 2.871 253 V HA 0.317 4.436 4.120 -0.002 0.000 0.256 253 V C 1.500 177.461 176.094 -0.222 0.000 1.082 253 V CA 1.677 63.887 62.300 -0.150 0.000 1.105 253 V CB -0.894 30.882 31.823 -0.079 0.000 0.713 253 V HN 1.216 nan 8.190 nan 0.000 0.473 254 G N -0.872 107.678 108.800 -0.416 0.000 2.325 254 G HA2 0.139 4.098 3.960 -0.002 0.000 0.285 254 G HA3 0.139 4.098 3.960 -0.002 0.000 0.285 254 G C -1.287 173.169 174.900 -0.740 0.000 1.303 254 G CA -0.796 43.958 45.100 -0.578 0.000 0.970 254 G HN 0.050 nan 8.290 nan 0.000 0.490 255 F N 0.275 120.275 119.950 0.082 0.000 2.588 255 F HA 0.802 5.328 4.527 -0.001 0.000 0.314 255 F C 0.585 176.466 175.800 0.135 0.000 1.069 255 F CA -1.053 57.002 58.000 0.091 0.000 0.931 255 F CB 2.643 41.710 39.000 0.112 0.000 1.260 255 F HN 0.714 nan 8.300 nan 0.000 0.465 256 R N 1.239 121.903 120.500 0.273 0.000 2.686 256 R HA 0.575 4.915 4.340 -0.002 0.000 0.283 256 R C -3.283 173.033 176.300 0.026 0.000 0.978 256 R CA -2.249 53.895 56.100 0.074 0.000 0.897 256 R CB 1.681 31.987 30.300 0.010 0.000 1.192 256 R HN 0.179 nan 8.270 nan 0.000 0.457 257 P HA -0.112 nan 4.420 nan 0.000 0.266 257 P C -0.896 176.330 177.300 -0.123 0.000 1.195 257 P CA -0.093 62.931 63.100 -0.126 0.000 0.768 257 P CB 0.538 32.059 31.700 -0.300 0.000 0.838 258 N N 2.507 121.164 118.700 -0.073 0.000 2.767 258 N HA 0.083 4.822 4.740 -0.002 0.000 0.238 258 N C 0.128 175.523 175.510 -0.190 0.000 1.083 258 N CA -0.089 52.925 53.050 -0.061 0.000 0.964 258 N CB -0.309 38.209 38.487 0.051 0.000 1.252 258 N HN 0.293 nan 8.380 nan 0.000 0.512 259 T N -1.216 113.132 114.554 -0.343 0.000 3.266 259 T HA 0.032 4.381 4.350 -0.002 0.000 0.278 259 T C 1.365 175.901 174.700 -0.275 0.000 1.010 259 T CA -0.350 61.370 62.100 -0.633 0.000 0.909 259 T CB 0.065 68.167 68.868 -1.277 0.000 1.122 259 T HN 0.204 nan 8.240 nan 0.000 0.536 260 T N 1.609 116.099 114.554 -0.107 0.000 2.759 260 T HA 0.009 4.358 4.350 -0.002 0.000 0.269 260 T C 1.653 176.388 174.700 0.059 0.000 1.042 260 T CA 1.053 63.142 62.100 -0.018 0.000 1.140 260 T CB -0.655 68.216 68.868 0.005 0.000 0.864 260 T HN 0.550 nan 8.240 nan 0.000 0.455 261 L N 0.553 121.841 121.223 0.109 0.000 2.549 261 L HA 0.073 4.412 4.340 -0.002 0.000 0.230 261 L C 2.762 179.823 176.870 0.318 0.000 1.162 261 L CA 0.715 55.691 54.840 0.226 0.000 0.834 261 L CB -0.648 41.630 42.059 0.366 0.000 0.947 261 L HN 0.375 nan 8.230 nan 0.000 0.452 262 G N -0.521 108.430 108.800 0.251 0.000 2.422 262 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 262 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 262 G C 0.881 175.911 174.900 0.215 0.000 1.140 262 G CA 0.577 45.850 45.100 0.288 0.000 0.775 262 G HN 0.646 nan 8.290 nan 0.000 0.545 263 N N -0.818 117.984 118.700 0.170 0.000 2.708 263 N HA -0.247 4.492 4.740 -0.002 0.000 0.249 263 N C 1.301 176.857 175.510 0.077 0.000 1.097 263 N CA 0.621 53.751 53.050 0.133 0.000 0.710 263 N CB -1.135 37.473 38.487 0.202 0.000 1.032 263 N HN 0.938 nan 8.380 nan 0.000 0.551 264 G N -0.688 108.140 108.800 0.046 0.000 2.189 264 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.267 264 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.267 264 G C 0.814 175.703 174.900 -0.018 0.000 0.975 264 G CA 1.063 46.171 45.100 0.014 0.000 0.644 264 G HN 0.486 nan 8.290 nan 0.000 0.537 265 K N -0.417 119.947 120.400 -0.060 0.000 2.400 265 K HA 0.455 4.774 4.320 -0.002 0.000 0.194 265 K C 1.012 177.480 176.600 -0.220 0.000 1.033 265 K CA 0.431 56.610 56.287 -0.179 0.000 1.021 265 K CB 0.297 32.580 32.500 -0.362 0.000 0.808 265 K HN 0.573 nan 8.250 nan 0.000 0.505 266 I N 1.050 121.540 120.570 -0.133 0.000 2.474 266 I HA 0.145 4.314 4.170 -0.002 0.000 0.294 266 I C -0.603 175.534 176.117 0.033 0.000 1.005 266 I CA -1.147 60.108 61.300 -0.077 0.000 1.113 266 I CB 1.789 39.740 38.000 -0.082 0.000 1.289 266 I HN -0.086 nan 8.210 nan 0.000 0.436 267 D N 6.429 126.848 120.400 0.032 0.000 2.458 267 D HA 0.304 4.943 4.640 -0.002 0.000 0.243 267 D C -0.324 176.049 176.300 0.122 0.000 1.146 267 D CA 0.499 54.535 54.000 0.060 0.000 0.877 267 D CB 0.873 41.705 40.800 0.052 0.000 1.176 267 D HN 0.229 nan 8.370 nan 0.000 0.461 268 L N 1.635 122.917 121.223 0.098 0.000 2.319 268 L HA 0.459 4.798 4.340 -0.002 0.000 0.267 268 L C 0.133 177.091 176.870 0.145 0.000 1.011 268 L CA -1.164 53.741 54.840 0.108 0.000 0.818 268 L CB 1.158 43.229 42.059 0.019 0.000 1.316 268 L HN 0.221 nan 8.230 nan 0.000 0.432 269 F N 1.005 120.944 119.950 -0.018 0.000 2.368 269 F HA 0.282 4.808 4.527 -0.001 0.000 0.315 269 F C 1.685 177.458 175.800 -0.045 0.000 1.145 269 F CA -0.685 57.307 58.000 -0.013 0.000 1.095 269 F CB 0.854 39.854 39.000 -0.000 0.000 1.286 269 F HN 0.510 nan 8.300 nan 0.000 0.530 270 R N 1.091 121.098 120.500 -0.823 0.000 2.185 270 R HA -0.223 4.116 4.340 -0.002 0.000 0.247 270 R C 0.726 176.842 176.300 -0.308 0.000 1.159 270 R CA 1.940 57.699 56.100 -0.568 0.000 0.988 270 R CB -1.019 28.846 30.300 -0.726 0.000 0.871 270 R HN 0.673 nan 8.270 nan 0.000 0.458 271 N N -0.359 118.221 118.700 -0.201 0.000 2.230 271 N HA 0.090 4.829 4.740 -0.002 0.000 0.202 271 N C 0.901 176.323 175.510 -0.147 0.000 1.119 271 N CA 0.535 53.508 53.050 -0.129 0.000 0.851 271 N CB 1.045 39.471 38.487 -0.101 0.000 0.990 271 N HN 0.449 nan 8.380 nan 0.000 0.497 272 G N -0.718 108.012 108.800 -0.117 0.000 2.194 272 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.236 272 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.236 272 G C 0.273 175.041 174.900 -0.221 0.000 0.987 272 G CA 0.065 45.072 45.100 -0.155 0.000 0.635 272 G HN 0.775 nan 8.290 nan 0.000 0.520 273 A N 0.138 122.860 122.820 -0.164 0.000 2.445 273 A HA 0.611 4.930 4.320 -0.002 0.000 0.242 273 A C 0.295 177.843 177.584 -0.061 0.000 1.075 273 A CA -0.089 51.838 52.037 -0.183 0.000 0.777 273 A CB 0.051 18.988 19.000 -0.106 0.000 1.013 273 A HN 0.689 nan 8.150 nan 0.000 0.493 274 F N 1.019 120.971 119.950 0.004 0.000 2.578 274 F HA 0.145 4.671 4.527 -0.001 0.000 0.381 274 F C 0.663 176.490 175.800 0.044 0.000 1.069 274 F CA -0.117 57.883 58.000 0.001 0.000 1.231 274 F CB 0.516 39.507 39.000 -0.015 0.000 1.086 274 F HN 0.459 nan 8.300 nan 0.000 0.564 275 L N 7.284 128.659 121.223 0.254 0.000 2.315 275 L HA 0.431 4.770 4.340 -0.002 0.000 0.283 275 L C -0.321 176.627 176.870 0.131 0.000 1.089 275 L CA -0.229 54.715 54.840 0.173 0.000 0.833 275 L CB 0.338 42.507 42.059 0.184 0.000 1.170 275 L HN 0.384 nan 8.230 nan 0.000 0.442 276 V N 2.763 122.741 119.914 0.105 0.000 3.046 276 V HA 0.766 4.885 4.120 -0.002 0.000 0.316 276 V C -0.226 175.908 176.094 0.067 0.000 1.104 276 V CA -0.817 61.534 62.300 0.085 0.000 1.006 276 V CB 1.766 33.658 31.823 0.114 0.000 1.058 276 V HN 0.896 nan 8.190 nan 0.000 0.440 277 N N 1.112 119.843 118.700 0.052 0.000 2.593 277 N HA 0.376 5.115 4.740 -0.002 0.000 0.304 277 N C 0.567 176.103 175.510 0.044 0.000 1.296 277 N CA -0.700 52.373 53.050 0.038 0.000 0.950 277 N CB 0.020 38.517 38.487 0.016 0.000 1.127 277 N HN 0.531 nan 8.380 nan 0.000 0.587 278 K N -0.179 120.228 120.400 0.012 0.000 2.281 278 K HA -0.047 4.272 4.320 -0.002 0.000 0.203 278 K C 1.086 177.706 176.600 0.033 0.000 1.046 278 K CA 0.970 57.259 56.287 0.004 0.000 0.938 278 K CB -0.242 32.232 32.500 -0.043 0.000 0.737 278 K HN 0.544 nan 8.250 nan 0.000 0.458 279 R N 0.337 120.874 120.500 0.062 0.000 2.334 279 R HA 0.085 4.425 4.340 -0.002 0.000 0.216 279 R C -0.112 176.309 176.300 0.202 0.000 0.905 279 R CA -0.085 56.082 56.100 0.112 0.000 1.064 279 R CB 0.379 30.760 30.300 0.134 0.000 1.046 279 R HN 0.043 nan 8.270 nan 0.000 0.508 280 Q N 0.165 120.065 119.800 0.167 0.000 2.493 280 Q HA -0.168 4.171 4.340 -0.002 0.000 0.260 280 Q C -0.901 175.260 176.000 0.267 0.000 0.905 280 Q CA 1.444 57.375 55.803 0.213 0.000 1.140 280 Q CB -1.988 26.880 28.738 0.217 0.000 1.435 280 Q HN 0.697 nan 8.270 nan 0.000 0.581 281 E N -0.071 120.192 120.200 0.105 0.000 2.216 281 E HA 0.567 4.916 4.350 -0.002 0.000 0.279 281 E C 0.631 177.161 176.600 -0.116 0.000 0.997 281 E CA -0.122 56.154 56.400 -0.208 0.000 0.817 281 E CB 1.159 30.580 29.700 -0.465 0.000 1.096 281 E HN 0.176 nan 8.360 nan 0.000 0.393 282 T N -0.232 114.234 114.554 -0.147 0.000 2.753 282 T HA 0.010 4.360 4.350 -0.002 0.000 0.309 282 T C 1.387 176.037 174.700 -0.084 0.000 1.043 282 T CA -0.025 62.026 62.100 -0.081 0.000 0.964 282 T CB 0.625 69.423 68.868 -0.118 0.000 1.206 282 T HN 0.576 nan 8.240 nan 0.000 0.528 283 S N -0.790 114.876 115.700 -0.057 0.000 2.481 283 S HA 0.123 4.592 4.470 -0.002 0.000 0.231 283 S C 0.775 175.331 174.600 -0.073 0.000 0.996 283 S CA -0.053 58.117 58.200 -0.050 0.000 0.942 283 S CB -0.703 62.478 63.200 -0.031 0.000 0.768 283 S HN 0.616 nan 8.310 nan 0.000 0.520 284 I N 3.284 123.795 120.570 -0.098 0.000 2.291 284 I HA 0.338 4.507 4.170 -0.002 0.000 0.290 284 I C -2.642 173.421 176.117 -0.091 0.000 1.050 284 I CA -2.633 58.616 61.300 -0.084 0.000 1.245 284 I CB 1.161 39.105 38.000 -0.093 0.000 1.405 284 I HN -0.067 nan 8.210 nan 0.000 0.478 285 P HA -0.006 nan 4.420 nan 0.000 0.265 285 P C 0.901 178.150 177.300 -0.086 0.000 1.187 285 P CA 0.773 63.812 63.100 -0.102 0.000 0.766 285 P CB 0.578 32.246 31.700 -0.054 0.000 0.820 286 G N 0.676 109.380 108.800 -0.159 0.000 2.176 286 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.253 286 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.253 286 G C -0.085 174.767 174.900 -0.081 0.000 0.979 286 G CA -0.015 45.055 45.100 -0.049 0.000 0.641 286 G HN 0.541 nan 8.290 nan 0.000 0.530 287 V N 1.002 120.776 119.914 -0.233 0.000 2.409 287 V HA 0.727 4.846 4.120 -0.002 0.000 0.291 287 V C -0.351 175.570 176.094 -0.288 0.000 1.020 287 V CA -1.033 61.166 62.300 -0.169 0.000 0.848 287 V CB 1.157 32.956 31.823 -0.041 0.000 0.990 287 V HN 0.255 nan 8.190 nan 0.000 0.430 288 Y N 2.108 122.380 120.300 -0.047 0.000 2.587 288 Y HA 0.858 5.407 4.550 -0.002 0.000 0.337 288 Y C 0.314 176.256 175.900 0.070 0.000 1.065 288 Y CA -0.945 57.160 58.100 0.008 0.000 1.126 288 Y CB 2.179 40.641 38.460 0.003 0.000 1.279 288 Y HN 0.699 nan 8.280 nan 0.000 0.489 289 A N 2.643 125.633 122.820 0.284 0.000 2.427 289 A HA 0.838 5.157 4.320 -0.002 0.000 0.298 289 A C -1.076 176.678 177.584 0.284 0.000 1.036 289 A CA -0.595 51.634 52.037 0.321 0.000 0.701 289 A CB 0.762 19.965 19.000 0.338 0.000 1.250 289 A HN 0.744 nan 8.150 nan 0.000 0.412 290 I N -0.630 120.104 120.570 0.274 0.000 3.239 290 I HA 0.942 5.111 4.170 -0.002 0.000 0.314 290 I C 0.717 176.956 176.117 0.202 0.000 1.126 290 I CA -0.413 61.009 61.300 0.204 0.000 0.973 290 I CB 1.684 39.776 38.000 0.154 0.000 1.252 290 I HN 1.613 nan 8.210 nan 0.000 0.463 291 G N 2.248 111.139 108.800 0.151 0.000 2.574 291 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.282 291 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.282 291 G C 0.126 175.121 174.900 0.158 0.000 1.257 291 G CA 0.858 46.038 45.100 0.133 0.000 0.956 291 G HN 0.860 nan 8.290 nan 0.000 0.560 292 D N 0.124 120.622 120.400 0.164 0.000 2.392 292 D HA 0.024 4.663 4.640 -0.002 0.000 0.228 292 D C 2.190 178.697 176.300 0.346 0.000 1.003 292 D CA 1.529 55.672 54.000 0.239 0.000 0.917 292 D CB -0.500 40.401 40.800 0.169 0.000 0.890 292 D HN 0.860 nan 8.370 nan 0.000 0.532 293 C N -1.675 117.779 119.300 0.257 0.000 3.038 293 C HA 0.786 5.245 4.460 -0.002 0.000 0.279 293 C C 0.986 176.073 174.990 0.161 0.000 1.276 293 C CA -0.514 58.593 59.018 0.149 0.000 1.697 293 C CB -0.702 27.138 27.740 0.166 0.000 2.032 293 C HN 0.095 nan 8.230 nan 0.000 0.636 294 A N 1.273 124.259 122.820 0.277 0.000 2.435 294 A HA 0.793 5.112 4.320 -0.002 0.000 0.296 294 A C 0.298 178.023 177.584 0.235 0.000 1.147 294 A CA 0.430 52.625 52.037 0.264 0.000 0.775 294 A CB 0.572 19.740 19.000 0.280 0.000 1.340 294 A HN 0.642 nan 8.150 nan 0.000 0.427 295 T N -1.240 113.385 114.554 0.118 0.000 2.771 295 T HA 0.698 5.047 4.350 -0.002 0.000 0.290 295 T C 0.100 174.802 174.700 0.005 0.000 1.005 295 T CA -0.200 61.884 62.100 -0.026 0.000 0.944 295 T CB 0.656 69.344 68.868 -0.300 0.000 1.147 295 T HN 1.133 nan 8.240 nan 0.000 0.534 296 I N -0.957 119.581 120.570 -0.054 0.000 2.947 296 I HA 0.422 4.591 4.170 -0.002 0.000 0.301 296 I C -1.959 174.172 176.117 0.024 0.000 1.453 296 I CA -1.372 59.934 61.300 0.011 0.000 0.984 296 I CB 2.113 40.112 38.000 -0.002 0.000 1.333 296 I HN 0.830 nan 8.210 nan 0.000 0.475 297 Y N 5.113 125.396 120.300 -0.029 0.000 2.336 297 Y HA 0.324 4.873 4.550 -0.002 0.000 0.335 297 Y C -0.368 175.529 175.900 -0.006 0.000 1.046 297 Y CA 0.029 58.120 58.100 -0.014 0.000 1.198 297 Y CB 0.661 39.123 38.460 0.004 0.000 1.182 297 Y HN 0.392 nan 8.280 nan 0.000 0.502 298 D N 5.115 125.174 120.400 -0.568 0.000 2.373 298 D HA 0.100 4.739 4.640 -0.002 0.000 0.227 298 D C 0.028 176.015 176.300 -0.522 0.000 1.091 298 D CA -0.097 53.671 54.000 -0.387 0.000 0.840 298 D CB 0.673 41.319 40.800 -0.256 0.000 1.060 298 D HN 0.691 nan 8.370 nan 0.000 0.502 299 N N 2.544 121.117 118.700 -0.211 0.000 2.494 299 N HA -0.062 4.677 4.740 -0.002 0.000 0.182 299 N C 1.283 176.757 175.510 -0.059 0.000 1.076 299 N CA 0.384 53.401 53.050 -0.056 0.000 0.908 299 N CB 0.327 38.862 38.487 0.080 0.000 0.967 299 N HN 0.510 nan 8.380 nan 0.000 0.449 300 A N 0.659 123.417 122.820 -0.103 0.000 1.874 300 A HA -0.074 4.245 4.320 -0.002 0.000 0.214 300 A C 2.313 179.802 177.584 -0.158 0.000 1.189 300 A CA 1.852 53.814 52.037 -0.126 0.000 0.615 300 A CB -0.758 18.160 19.000 -0.136 0.000 0.830 300 A HN 0.414 nan 8.150 nan 0.000 0.443 301 T N -4.313 110.181 114.554 -0.100 0.000 3.067 301 T HA 0.152 4.501 4.350 -0.002 0.000 0.257 301 T C 0.719 175.489 174.700 0.117 0.000 1.105 301 T CA 0.433 62.581 62.100 0.079 0.000 1.104 301 T CB -0.225 68.694 68.868 0.084 0.000 0.925 301 T HN 0.458 nan 8.240 nan 0.000 0.498 302 R N 1.271 121.719 120.500 -0.086 0.000 3.261 302 R HA -0.114 4.225 4.340 -0.002 0.000 0.257 302 R C -1.135 175.129 176.300 -0.060 0.000 1.014 302 R CA 0.770 56.835 56.100 -0.058 0.000 0.681 302 R CB -1.768 28.640 30.300 0.180 0.000 1.155 302 R HN 0.616 nan 8.270 nan 0.000 0.424 303 D N -2.022 118.118 120.400 -0.434 0.000 2.710 303 D HA 0.181 4.820 4.640 -0.002 0.000 0.276 303 D C -0.645 175.541 176.300 -0.189 0.000 1.267 303 D CA -0.301 53.649 54.000 -0.083 0.000 0.772 303 D CB 1.208 42.045 40.800 0.062 0.000 1.299 303 D HN -0.032 nan 8.370 nan 0.000 0.421 304 T N 1.515 116.118 114.554 0.082 0.000 2.932 304 T HA 0.433 4.782 4.350 -0.002 0.000 0.312 304 T C 0.125 174.755 174.700 -0.117 0.000 1.071 304 T CA 0.311 62.412 62.100 0.001 0.000 1.128 304 T CB 0.131 69.026 68.868 0.045 0.000 0.984 304 T HN 0.407 nan 8.240 nan 0.000 0.549 305 N N -0.052 118.460 118.700 -0.313 0.000 3.116 305 N HA 0.272 5.011 4.740 -0.002 0.000 0.244 305 N C -2.323 173.040 175.510 -0.245 0.000 1.485 305 N CA -0.736 52.182 53.050 -0.219 0.000 0.884 305 N CB 0.912 39.366 38.487 -0.055 0.000 1.415 305 N HN 0.546 nan 8.380 nan 0.000 0.524 306 Y N 1.447 121.662 120.300 -0.141 0.000 2.328 306 Y HA 0.707 5.256 4.550 -0.002 0.000 0.333 306 Y C -1.022 174.884 175.900 0.010 0.000 0.958 306 Y CA -0.726 57.337 58.100 -0.060 0.000 1.167 306 Y CB 0.571 39.077 38.460 0.078 0.000 1.151 306 Y HN 0.450 nan 8.280 nan 0.000 0.470 307 I N 6.433 126.696 120.570 -0.512 0.000 2.542 307 I HA 0.375 4.544 4.170 -0.002 0.000 0.278 307 I C -0.497 175.352 176.117 -0.447 0.000 1.069 307 I CA -0.900 60.174 61.300 -0.377 0.000 1.100 307 I CB 1.540 39.442 38.000 -0.163 0.000 1.204 307 I HN 0.804 nan 8.210 nan 0.000 0.470 308 A N 8.396 130.912 122.820 -0.505 0.000 2.805 308 A HA 0.682 5.001 4.320 -0.002 0.000 0.301 308 A C -0.417 177.155 177.584 -0.021 0.000 1.557 308 A CA 0.244 52.133 52.037 -0.247 0.000 1.254 308 A CB -0.264 18.698 19.000 -0.065 0.000 1.114 308 A HN 0.682 nan 8.150 nan 0.000 0.553 309 L N 0.996 122.185 121.223 -0.056 0.000 2.409 309 L HA 0.502 4.841 4.340 -0.002 0.000 0.262 309 L C 1.354 178.155 176.870 -0.116 0.000 0.992 309 L CA -0.691 54.123 54.840 -0.044 0.000 0.817 309 L CB 2.059 44.086 42.059 -0.053 0.000 1.350 309 L HN 0.564 nan 8.230 nan 0.000 0.411 310 A N 0.843 123.533 122.820 -0.216 0.000 1.940 310 A HA -0.171 4.148 4.320 -0.002 0.000 0.219 310 A C 2.239 179.637 177.584 -0.309 0.000 1.176 310 A CA 2.159 53.915 52.037 -0.469 0.000 0.631 310 A CB -0.632 17.855 19.000 -0.855 0.000 0.814 310 A HN 0.893 nan 8.150 nan 0.000 0.446 311 S N 0.887 116.465 115.700 -0.205 0.000 2.370 311 S HA -0.225 4.244 4.470 -0.002 0.000 0.226 311 S C 1.670 176.220 174.600 -0.084 0.000 1.033 311 S CA 1.539 59.661 58.200 -0.130 0.000 1.011 311 S CB -0.688 62.457 63.200 -0.092 0.000 0.852 311 S HN 0.604 nan 8.310 nan 0.000 0.457 312 N N 2.542 121.199 118.700 -0.073 0.000 2.216 312 N HA 0.179 4.918 4.740 -0.002 0.000 0.183 312 N C 2.000 177.499 175.510 -0.018 0.000 1.017 312 N CA 1.248 54.275 53.050 -0.038 0.000 0.861 312 N CB -0.979 37.481 38.487 -0.045 0.000 0.986 312 N HN 0.590 nan 8.380 nan 0.000 0.428 313 A N 1.012 123.813 122.820 -0.033 0.000 1.883 313 A HA -0.117 4.202 4.320 -0.002 0.000 0.217 313 A C 2.496 180.100 177.584 0.033 0.000 1.186 313 A CA 1.528 53.578 52.037 0.020 0.000 0.624 313 A CB -0.912 18.107 19.000 0.031 0.000 0.822 313 A HN 0.092 nan 8.150 nan 0.000 0.444 314 V N -0.065 119.844 119.914 -0.009 0.000 2.295 314 V HA -0.290 3.829 4.120 -0.002 0.000 0.246 314 V C 2.688 178.798 176.094 0.027 0.000 1.049 314 V CA 2.402 64.706 62.300 0.007 0.000 1.024 314 V CB -0.816 30.985 31.823 -0.037 0.000 0.648 314 V HN 0.548 nan 8.190 nan 0.000 0.447 315 R N 0.349 120.860 120.500 0.018 0.000 2.075 315 R HA -0.119 4.220 4.340 -0.002 0.000 0.232 315 R C 2.429 178.755 176.300 0.043 0.000 1.126 315 R CA 1.854 57.975 56.100 0.036 0.000 0.963 315 R CB -0.782 29.534 30.300 0.027 0.000 0.858 315 R HN 0.744 nan 8.270 nan 0.000 0.435 316 T N -2.066 112.514 114.554 0.044 0.000 2.915 316 T HA -0.029 4.320 4.350 -0.002 0.000 0.269 316 T C 2.088 176.821 174.700 0.057 0.000 1.071 316 T CA 1.053 63.187 62.100 0.057 0.000 1.132 316 T CB -0.399 68.513 68.868 0.073 0.000 0.878 316 T HN 0.325 nan 8.240 nan 0.000 0.479 317 G N 1.701 110.535 108.800 0.057 0.000 2.421 317 G HA2 -0.047 3.912 3.960 -0.002 0.000 0.216 317 G HA3 -0.047 3.912 3.960 -0.002 0.000 0.216 317 G C 1.515 176.430 174.900 0.024 0.000 1.171 317 G CA 0.702 45.831 45.100 0.047 0.000 0.775 317 G HN 0.550 nan 8.290 nan 0.000 0.543 318 I N 0.348 120.948 120.570 0.049 0.000 2.208 318 I HA -0.176 3.993 4.170 -0.002 0.000 0.245 318 I C 2.779 178.954 176.117 0.097 0.000 1.097 318 I CA 0.607 61.957 61.300 0.083 0.000 1.363 318 I CB -0.224 37.867 38.000 0.151 0.000 1.051 318 I HN 0.036 nan 8.210 nan 0.000 0.413 319 V N 0.874 120.817 119.914 0.049 0.000 2.307 319 V HA -0.266 3.853 4.120 -0.002 0.000 0.245 319 V C 2.696 178.782 176.094 -0.013 0.000 1.045 319 V CA 1.944 64.250 62.300 0.011 0.000 1.024 319 V CB -0.966 30.852 31.823 -0.009 0.000 0.651 319 V HN 0.488 nan 8.190 nan 0.000 0.449 320 A N 0.065 122.861 122.820 -0.039 0.000 1.902 320 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 320 A C 2.447 179.841 177.584 -0.317 0.000 1.181 320 A CA 2.183 54.113 52.037 -0.178 0.000 0.623 320 A CB -0.864 18.075 19.000 -0.101 0.000 0.818 320 A HN 0.570 nan 8.150 nan 0.000 0.443 321 A N -0.881 121.825 122.820 -0.189 0.000 1.873 321 A HA -0.252 4.067 4.320 -0.002 0.000 0.218 321 A C 2.117 179.567 177.584 -0.224 0.000 1.193 321 A CA 1.808 53.718 52.037 -0.211 0.000 0.629 321 A CB -1.037 17.858 19.000 -0.176 0.000 0.826 321 A HN 0.673 nan 8.150 nan 0.000 0.447 322 H N -0.033 119.007 119.070 -0.050 0.000 2.321 322 H HA -0.079 4.476 4.556 -0.002 0.000 0.300 322 H C 2.039 177.269 175.328 -0.163 0.000 1.087 322 H CA 1.604 57.635 56.048 -0.029 0.000 1.319 322 H CB -0.319 29.472 29.762 0.047 0.000 1.379 322 H HN 0.508 nan 8.280 nan 0.000 0.501 323 N N 0.786 119.465 118.700 -0.035 0.000 2.166 323 N HA -0.103 4.636 4.740 -0.002 0.000 0.186 323 N C 2.012 177.451 175.510 -0.119 0.000 1.019 323 N CA 1.013 54.039 53.050 -0.039 0.000 0.856 323 N CB -0.142 38.377 38.487 0.053 0.000 0.993 323 N HN 0.279 nan 8.380 nan 0.000 0.426 324 A N 0.232 122.822 122.820 -0.382 0.000 2.015 324 A HA -0.080 4.239 4.320 -0.002 0.000 0.219 324 A C 2.070 179.535 177.584 -0.199 0.000 1.163 324 A CA 0.775 52.585 52.037 -0.378 0.000 0.646 324 A CB -0.341 18.319 19.000 -0.568 0.000 0.806 324 A HN 0.415 nan 8.150 nan 0.000 0.448 325 C N -1.015 118.104 119.300 -0.302 0.000 2.614 325 C HA 0.512 4.971 4.460 -0.002 0.000 0.299 325 C C 1.864 176.620 174.990 -0.391 0.000 1.293 325 C CA 0.076 58.829 59.018 -0.441 0.000 1.713 325 C CB -1.112 26.055 27.740 -0.955 0.000 1.890 325 C HN 1.002 nan 8.230 nan 0.000 0.602 326 G N 0.873 109.572 108.800 -0.168 0.000 2.175 326 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.244 326 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.244 326 G C 0.128 175.008 174.900 -0.033 0.000 0.982 326 G CA 0.411 45.478 45.100 -0.056 0.000 0.641 326 G HN 0.460 nan 8.290 nan 0.000 0.527 327 T N 1.205 115.728 114.554 -0.052 0.000 2.744 327 T HA 0.456 4.805 4.350 -0.002 0.000 0.291 327 T C -0.216 174.507 174.700 0.038 0.000 0.957 327 T CA 0.097 62.227 62.100 0.050 0.000 1.002 327 T CB 1.561 70.543 68.868 0.190 0.000 0.919 327 T HN 0.323 nan 8.240 nan 0.000 0.468 328 D N 3.236 123.654 120.400 0.030 0.000 2.346 328 D HA 0.280 4.919 4.640 -0.002 0.000 0.260 328 D C -0.790 175.498 176.300 -0.019 0.000 1.252 328 D CA -0.252 53.758 54.000 0.018 0.000 0.895 328 D CB 0.183 40.995 40.800 0.020 0.000 1.097 328 D HN 0.161 nan 8.370 nan 0.000 0.489 329 L N 3.676 124.874 121.223 -0.041 0.000 2.491 329 L HA 0.409 4.748 4.340 -0.002 0.000 0.267 329 L C -1.130 175.684 176.870 -0.093 0.000 0.971 329 L CA -0.633 54.129 54.840 -0.129 0.000 0.857 329 L CB 1.825 43.732 42.059 -0.253 0.000 1.226 329 L HN 0.398 nan 8.230 nan 0.000 0.408 330 E N 2.999 123.148 120.200 -0.085 0.000 2.146 330 E HA 0.596 4.945 4.350 -0.002 0.000 0.282 330 E C 0.194 176.755 176.600 -0.065 0.000 0.989 330 E CA -0.495 55.872 56.400 -0.054 0.000 0.799 330 E CB 1.074 30.750 29.700 -0.040 0.000 1.088 330 E HN 0.885 nan 8.360 nan 0.000 0.397 331 G N 3.315 112.090 108.800 -0.041 0.000 2.636 331 G HA2 0.170 4.129 3.960 -0.002 0.000 0.246 331 G HA3 0.170 4.129 3.960 -0.002 0.000 0.246 331 G C 0.747 175.644 174.900 -0.006 0.000 1.216 331 G CA -0.303 44.784 45.100 -0.022 0.000 0.854 331 G HN 0.747 nan 8.290 nan 0.000 0.572 332 I N -1.280 119.304 120.570 0.023 0.000 3.974 332 I HA 0.515 4.684 4.170 -0.002 0.000 0.334 332 I C 0.863 177.047 176.117 0.112 0.000 1.437 332 I CA 0.059 61.386 61.300 0.045 0.000 1.113 332 I CB -0.437 37.590 38.000 0.045 0.000 1.063 332 I HN 0.961 nan 8.210 nan 0.000 0.400 333 G N 1.917 110.802 108.800 0.142 0.000 2.795 333 G HA2 -0.016 3.943 3.960 -0.002 0.000 0.664 333 G HA3 -0.016 3.943 3.960 -0.002 0.000 0.664 333 G C -0.596 174.368 174.900 0.107 0.000 1.381 333 G CA -0.303 44.923 45.100 0.210 0.000 0.853 333 G HN 0.987 nan 8.290 nan 0.000 0.545 334 V N -3.801 116.151 119.914 0.063 0.000 3.156 334 V HA 0.926 5.045 4.120 -0.002 0.000 0.310 334 V C 0.426 176.518 176.094 -0.003 0.000 1.234 334 V CA -0.333 61.982 62.300 0.024 0.000 1.065 334 V CB 1.880 33.706 31.823 0.004 0.000 1.088 334 V HN 0.883 nan 8.190 nan 0.000 0.451 335 Q N 0.636 120.434 119.800 -0.003 0.000 2.171 335 Q HA 0.463 4.802 4.340 -0.002 0.000 0.218 335 Q C 1.242 177.225 176.000 -0.029 0.000 0.822 335 Q CA 0.717 56.509 55.803 -0.017 0.000 0.987 335 Q CB 0.889 29.632 28.738 0.010 0.000 1.144 335 Q HN 1.820 nan 8.270 nan 0.000 0.494 336 G N 0.543 109.327 108.800 -0.028 0.000 2.198 336 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.260 336 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.260 336 G C -0.007 174.886 174.900 -0.011 0.000 1.025 336 G CA 0.413 45.499 45.100 -0.023 0.000 0.769 336 G HN 0.253 nan 8.290 nan 0.000 0.507 337 S N 0.039 115.734 115.700 -0.010 0.000 2.558 337 S HA 0.450 4.919 4.470 -0.002 0.000 0.288 337 S C 0.528 175.104 174.600 -0.040 0.000 1.318 337 S CA 0.679 58.874 58.200 -0.008 0.000 1.056 337 S CB 0.803 64.024 63.200 0.036 0.000 0.853 337 S HN 1.259 nan 8.310 nan 0.000 0.505 338 N N -0.277 118.382 118.700 -0.069 0.000 2.927 338 N HA 0.739 5.478 4.740 -0.002 0.000 0.248 338 N C -0.830 174.611 175.510 -0.114 0.000 1.443 338 N CA -1.086 51.877 53.050 -0.145 0.000 0.870 338 N CB 1.040 39.382 38.487 -0.242 0.000 1.444 338 N HN 0.672 nan 8.380 nan 0.000 0.519 339 G N -0.715 107.991 108.800 -0.157 0.000 2.690 339 G HA2 0.738 4.697 3.960 -0.002 0.000 0.291 339 G HA3 0.738 4.697 3.960 -0.002 0.000 0.291 339 G C -1.783 173.049 174.900 -0.114 0.000 1.403 339 G CA -0.797 44.260 45.100 -0.073 0.000 0.864 339 G HN 0.760 nan 8.290 nan 0.000 0.480 340 I N -0.021 120.521 120.570 -0.047 0.000 2.722 340 I HA 0.640 4.809 4.170 -0.002 0.000 0.292 340 I C -1.290 174.806 176.117 -0.034 0.000 1.267 340 I CA -0.671 60.590 61.300 -0.064 0.000 1.036 340 I CB 2.284 40.239 38.000 -0.076 0.000 1.281 340 I HN 0.536 nan 8.210 nan 0.000 0.423 341 S N 8.216 123.901 115.700 -0.026 0.000 2.774 341 S HA 0.653 5.122 4.470 -0.002 0.000 0.297 341 S C -1.209 173.333 174.600 -0.096 0.000 1.143 341 S CA -0.588 57.615 58.200 0.005 0.000 1.090 341 S CB 0.500 63.781 63.200 0.134 0.000 1.019 341 S HN 0.392 nan 8.310 nan 0.000 0.482 342 I N 4.808 125.282 120.570 -0.160 0.000 2.466 342 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 342 I C -0.257 175.734 176.117 -0.211 0.000 1.026 342 I CA -0.626 60.526 61.300 -0.247 0.000 1.078 342 I CB 0.860 38.751 38.000 -0.182 0.000 1.249 342 I HN 0.855 nan 8.210 nan 0.000 0.429 343 Y N 4.893 125.060 120.300 -0.222 0.000 3.305 343 Y HA -0.260 4.289 4.550 -0.002 0.000 0.214 343 Y C 1.597 177.375 175.900 -0.204 0.000 1.185 343 Y CA 0.915 58.842 58.100 -0.289 0.000 1.326 343 Y CB -1.492 36.649 38.460 -0.532 0.000 1.367 343 Y HN 0.993 nan 8.280 nan 0.000 0.588 344 G N -0.853 107.863 108.800 -0.140 0.000 2.159 344 G HA2 -0.294 3.665 3.960 -0.002 0.000 0.256 344 G HA3 -0.294 3.665 3.960 -0.002 0.000 0.256 344 G C -0.286 174.268 174.900 -0.577 0.000 0.977 344 G CA -0.040 44.889 45.100 -0.284 0.000 0.652 344 G HN 0.513 nan 8.290 nan 0.000 0.531 345 L N 2.766 123.724 121.223 -0.442 0.000 2.262 345 L HA 0.634 4.973 4.340 -0.002 0.000 0.288 345 L C -0.195 176.418 176.870 -0.428 0.000 1.035 345 L CA -1.370 53.242 54.840 -0.381 0.000 0.820 345 L CB 0.406 42.365 42.059 -0.166 0.000 1.204 345 L HN 0.230 nan 8.230 nan 0.000 0.424 346 H N 6.974 125.995 119.070 -0.080 0.000 2.519 346 H HA 0.548 5.103 4.556 -0.002 0.000 0.316 346 H C -0.601 174.674 175.328 -0.088 0.000 1.065 346 H CA -0.378 55.619 56.048 -0.085 0.000 1.264 346 H CB 1.151 30.865 29.762 -0.080 0.000 1.413 346 H HN 0.597 nan 8.280 nan 0.000 0.465 347 M N 2.747 122.347 119.600 -0.000 0.000 2.518 347 M HA 0.504 4.983 4.480 -0.002 0.000 0.300 347 M C -0.519 175.843 176.300 0.104 0.000 1.175 347 M CA -1.273 54.007 55.300 -0.033 0.000 0.890 347 M CB 3.153 35.539 32.600 -0.356 0.000 1.710 347 M HN 0.327 nan 8.290 nan 0.000 0.453 348 V N -0.664 119.374 119.914 0.206 0.000 2.971 348 V HA 0.997 5.116 4.120 -0.002 0.000 0.309 348 V C -0.689 175.504 176.094 0.164 0.000 1.130 348 V CA -0.625 61.775 62.300 0.168 0.000 0.964 348 V CB 1.659 33.505 31.823 0.038 0.000 1.029 348 V HN 1.049 nan 8.190 nan 0.000 0.427 349 S N 0.903 116.590 115.700 -0.022 0.000 2.596 349 S HA 0.897 5.366 4.470 -0.002 0.000 0.270 349 S C -0.736 173.790 174.600 -0.123 0.000 1.155 349 S CA -0.178 57.920 58.200 -0.171 0.000 0.827 349 S CB 2.084 64.948 63.200 -0.560 0.000 1.130 349 S HN 1.843 nan 8.310 nan 0.000 0.467 350 T N -0.052 114.437 114.554 -0.108 0.000 2.932 350 T HA 0.675 5.024 4.350 -0.002 0.000 0.318 350 T C 0.565 175.223 174.700 -0.070 0.000 1.265 350 T CA 1.058 63.126 62.100 -0.052 0.000 1.036 350 T CB 0.602 69.483 68.868 0.020 0.000 1.209 350 T HN 2.536 nan 8.240 nan 0.000 0.484 351 G N 2.557 111.320 108.800 -0.062 0.000 2.552 351 G HA2 -0.181 3.778 3.960 -0.002 0.000 0.265 351 G HA3 -0.181 3.778 3.960 -0.002 0.000 0.265 351 G C -0.741 174.086 174.900 -0.121 0.000 1.234 351 G CA 0.102 45.150 45.100 -0.087 0.000 0.944 351 G HN 0.959 nan 8.290 nan 0.000 0.568 352 L N 1.563 122.698 121.223 -0.146 0.000 2.325 352 L HA 0.577 4.916 4.340 -0.002 0.000 0.279 352 L C 1.437 178.222 176.870 -0.141 0.000 1.054 352 L CA -0.237 54.509 54.840 -0.157 0.000 0.804 352 L CB 1.678 43.611 42.059 -0.211 0.000 1.200 352 L HN 0.992 nan 8.230 nan 0.000 0.436 353 T N -1.109 113.371 114.554 -0.124 0.000 2.847 353 T HA 0.190 4.539 4.350 -0.002 0.000 0.279 353 T C 0.881 175.531 174.700 -0.083 0.000 0.984 353 T CA -0.754 61.287 62.100 -0.097 0.000 0.988 353 T CB 1.268 70.090 68.868 -0.076 0.000 1.040 353 T HN 0.438 nan 8.240 nan 0.000 0.528 354 L N 0.905 122.089 121.223 -0.065 0.000 2.017 354 L HA -0.015 4.324 4.340 -0.002 0.000 0.208 354 L C 2.533 179.380 176.870 -0.039 0.000 1.073 354 L CA 1.804 56.607 54.840 -0.062 0.000 0.745 354 L CB -1.249 40.778 42.059 -0.054 0.000 0.894 354 L HN 0.868 nan 8.230 nan 0.000 0.432 355 E N -0.577 119.606 120.200 -0.028 0.000 2.077 355 E HA -0.295 4.054 4.350 -0.002 0.000 0.193 355 E C 2.103 178.694 176.600 -0.015 0.000 0.989 355 E CA 1.429 57.819 56.400 -0.017 0.000 0.800 355 E CB -0.193 29.499 29.700 -0.013 0.000 0.746 355 E HN 0.347 nan 8.360 nan 0.000 0.452 356 K N 1.448 121.830 120.400 -0.030 0.000 2.057 356 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 356 K C 1.999 178.608 176.600 0.015 0.000 1.050 356 K CA 1.349 57.621 56.287 -0.026 0.000 0.935 356 K CB -0.370 32.092 32.500 -0.064 0.000 0.715 356 K HN 0.095 nan 8.250 nan 0.000 0.439 357 A N 1.168 123.984 122.820 -0.007 0.000 1.892 357 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 357 A C 2.012 179.702 177.584 0.178 0.000 1.188 357 A CA 2.120 54.187 52.037 0.050 0.000 0.631 357 A CB -0.555 18.397 19.000 -0.080 0.000 0.822 357 A HN 0.404 nan 8.150 nan 0.000 0.447 358 K N -1.019 119.429 120.400 0.079 0.000 2.097 358 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 358 K C 2.171 178.803 176.600 0.053 0.000 1.049 358 K CA 1.029 57.356 56.287 0.065 0.000 0.933 358 K CB -0.159 32.355 32.500 0.023 0.000 0.717 358 K HN 0.246 nan 8.250 nan 0.000 0.442 359 R N 0.724 121.249 120.500 0.041 0.000 2.193 359 R HA -0.044 4.295 4.340 -0.002 0.000 0.229 359 R C 1.790 178.112 176.300 0.037 0.000 1.110 359 R CA 0.869 56.984 56.100 0.025 0.000 0.988 359 R CB -0.174 30.132 30.300 0.010 0.000 0.871 359 R HN 0.277 nan 8.270 nan 0.000 0.458 360 L N -0.732 120.544 121.223 0.089 0.000 2.607 360 L HA 0.176 4.515 4.340 -0.002 0.000 0.228 360 L C 1.079 177.940 176.870 -0.015 0.000 1.123 360 L CA 0.436 55.331 54.840 0.092 0.000 0.890 360 L CB 0.279 42.485 42.059 0.245 0.000 1.103 360 L HN 0.351 nan 8.230 nan 0.000 0.468 361 G N -0.224 108.574 108.800 -0.003 0.000 2.175 361 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.244 361 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.244 361 G C 0.163 174.992 174.900 -0.119 0.000 0.982 361 G CA -0.485 44.561 45.100 -0.090 0.000 0.641 361 G HN 0.162 nan 8.290 nan 0.000 0.527 362 F N 1.383 121.321 119.950 -0.021 0.000 2.471 362 F HA 0.417 4.943 4.527 -0.001 0.000 0.353 362 F C 0.985 176.765 175.800 -0.033 0.000 1.113 362 F CA 0.162 58.148 58.000 -0.022 0.000 1.262 362 F CB 0.801 39.785 39.000 -0.027 0.000 1.146 362 F HN 0.015 nan 8.300 nan 0.000 0.578 363 D N 3.066 123.557 120.400 0.151 0.000 2.619 363 D HA 0.342 4.981 4.640 -0.002 0.000 0.224 363 D C -0.320 176.006 176.300 0.042 0.000 1.133 363 D CA -0.065 53.975 54.000 0.066 0.000 1.017 363 D CB -0.222 40.604 40.800 0.044 0.000 1.077 363 D HN 0.521 nan 8.370 nan 0.000 0.503 364 A N 1.404 124.234 122.820 0.016 0.000 2.264 364 A HA 0.855 5.174 4.320 -0.002 0.000 0.304 364 A C -0.220 177.228 177.584 -0.226 0.000 1.100 364 A CA -0.301 51.669 52.037 -0.113 0.000 0.839 364 A CB 1.197 20.139 19.000 -0.096 0.000 1.121 364 A HN 0.533 nan 8.150 nan 0.000 0.496 365 A N -0.263 122.267 122.820 -0.484 0.000 2.556 365 A HA 0.730 5.049 4.320 -0.002 0.000 0.294 365 A C -1.073 176.181 177.584 -0.550 0.000 1.091 365 A CA -0.409 51.322 52.037 -0.510 0.000 0.704 365 A CB 1.322 19.959 19.000 -0.606 0.000 1.300 365 A HN 1.964 nan 8.150 nan 0.000 0.406 366 V N -0.005 119.779 119.914 -0.218 0.000 2.769 366 V HA 0.863 4.982 4.120 -0.002 0.000 0.312 366 V C -0.451 175.724 176.094 0.135 0.000 1.061 366 V CA 0.134 62.414 62.300 -0.033 0.000 0.931 366 V CB 2.207 34.018 31.823 -0.021 0.000 1.010 366 V HN 1.262 nan 8.190 nan 0.000 0.433 367 T N 5.218 119.904 114.554 0.221 0.000 2.881 367 T HA 0.595 4.944 4.350 -0.002 0.000 0.291 367 T C -0.877 173.912 174.700 0.149 0.000 0.990 367 T CA -0.443 61.784 62.100 0.210 0.000 0.976 367 T CB 0.879 69.889 68.868 0.236 0.000 0.970 367 T HN 0.975 nan 8.240 nan 0.000 0.438 368 E N 3.872 124.157 120.200 0.141 0.000 2.359 368 E HA 0.652 5.001 4.350 -0.002 0.000 0.266 368 E C -1.794 174.942 176.600 0.227 0.000 0.920 368 E CA -1.030 55.452 56.400 0.135 0.000 0.788 368 E CB 2.232 31.975 29.700 0.072 0.000 1.279 368 E HN 0.523 nan 8.360 nan 0.000 0.438 369 Y N -0.164 120.150 120.300 0.024 0.000 2.552 369 Y HA 0.384 4.933 4.550 -0.002 0.000 0.337 369 Y C -1.527 174.368 175.900 -0.007 0.000 1.094 369 Y CA -0.340 57.780 58.100 0.032 0.000 1.028 369 Y CB 2.850 41.361 38.460 0.084 0.000 1.321 369 Y HN 0.653 nan 8.280 nan 0.000 0.456 370 T N 4.537 118.827 114.554 -0.440 0.000 2.937 370 T HA 0.483 4.832 4.350 -0.002 0.000 0.297 370 T C -1.894 172.608 174.700 -0.331 0.000 0.991 370 T CA -0.572 61.364 62.100 -0.273 0.000 0.990 370 T CB 1.354 70.101 68.868 -0.202 0.000 0.991 370 T HN 0.581 nan 8.240 nan 0.000 0.440 371 D N 1.307 121.651 120.400 -0.095 0.000 2.692 371 D HA 0.283 4.922 4.640 -0.002 0.000 0.290 371 D C -1.052 175.270 176.300 0.037 0.000 1.281 371 D CA -0.569 53.435 54.000 0.006 0.000 0.804 371 D CB 1.415 42.355 40.800 0.233 0.000 1.331 371 D HN 0.245 nan 8.370 nan 0.000 0.432 372 N N 0.908 119.616 118.700 0.013 0.000 2.513 372 N HA 0.063 4.802 4.740 -0.002 0.000 0.274 372 N C 0.675 176.153 175.510 -0.053 0.000 1.189 372 N CA -0.093 52.916 53.050 -0.068 0.000 0.975 372 N CB 1.244 39.673 38.487 -0.097 0.000 1.157 372 N HN 0.418 nan 8.380 nan 0.000 0.465 373 Q N 1.274 120.905 119.800 -0.282 0.000 2.124 373 Q HA -0.065 4.274 4.340 -0.002 0.000 0.202 373 Q C -0.463 175.454 176.000 -0.139 0.000 0.977 373 Q CA 1.803 57.465 55.803 -0.234 0.000 0.850 373 Q CB 0.282 28.512 28.738 -0.846 0.000 0.901 373 Q HN 0.500 nan 8.270 nan 0.000 0.429 374 K N -0.432 119.865 120.400 -0.173 0.000 2.395 374 K HA 0.511 4.830 4.320 -0.002 0.000 0.245 374 K C -2.678 173.806 176.600 -0.193 0.000 1.017 374 K CA -2.504 53.710 56.287 -0.122 0.000 0.852 374 K CB 1.443 33.889 32.500 -0.090 0.000 1.311 374 K HN -0.213 nan 8.250 nan 0.000 0.452 375 P HA -0.059 nan 4.420 nan 0.000 0.267 375 P C 0.140 177.112 177.300 -0.547 0.000 1.200 375 P CA 0.201 62.972 63.100 -0.547 0.000 0.772 375 P CB 0.457 31.474 31.700 -1.139 0.000 0.855 376 E N 2.092 122.089 120.200 -0.339 0.000 2.219 376 E HA -0.194 4.155 4.350 -0.002 0.000 0.198 376 E C 1.403 177.935 176.600 -0.113 0.000 0.998 376 E CA 1.501 57.802 56.400 -0.166 0.000 0.818 376 E CB -0.762 28.905 29.700 -0.055 0.000 0.741 376 E HN 0.636 nan 8.360 nan 0.000 0.477 377 F N -0.017 119.930 119.950 -0.006 0.000 2.802 377 F HA 0.161 4.687 4.527 -0.001 0.000 0.300 377 F C 0.701 176.481 175.800 -0.032 0.000 1.168 377 F CA -0.623 57.366 58.000 -0.018 0.000 1.433 377 F CB -0.239 38.754 39.000 -0.012 0.000 1.115 377 F HN -0.247 nan 8.300 nan 0.000 0.582 378 I N 2.914 123.440 120.570 -0.073 0.000 2.436 378 I HA 0.020 4.189 4.170 -0.002 0.000 0.289 378 I C 1.350 177.457 176.117 -0.015 0.000 1.083 378 I CA -0.272 61.026 61.300 -0.003 0.000 1.372 378 I CB 0.401 38.348 38.000 -0.088 0.000 1.408 378 I HN 0.286 nan 8.210 nan 0.000 0.516 379 E N 5.763 125.956 120.200 -0.011 0.000 2.021 379 E HA -0.174 4.175 4.350 -0.002 0.000 0.200 379 E C 0.018 176.357 176.600 -0.435 0.000 1.015 379 E CA 1.765 58.041 56.400 -0.206 0.000 0.824 379 E CB -0.046 29.584 29.700 -0.116 0.000 0.762 379 E HN 0.658 nan 8.360 nan 0.000 0.454 380 H N -2.899 116.214 119.070 0.071 0.000 2.834 380 H HA 0.483 5.038 4.556 -0.002 0.000 0.369 380 H C 0.667 176.061 175.328 0.111 0.000 1.174 380 H CA -0.079 56.019 56.048 0.083 0.000 1.165 380 H CB 2.030 31.838 29.762 0.077 0.000 1.820 380 H HN 0.243 nan 8.280 nan 0.000 0.558 381 G N 0.613 109.576 108.800 0.273 0.000 2.148 381 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.254 381 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.254 381 G C 0.117 175.222 174.900 0.342 0.000 0.981 381 G CA 0.169 45.434 45.100 0.276 0.000 0.670 381 G HN 0.600 nan 8.290 nan 0.000 0.528 382 N N 0.326 119.167 118.700 0.235 0.000 2.493 382 N HA 0.789 5.528 4.740 -0.002 0.000 0.275 382 N C -0.170 175.508 175.510 0.280 0.000 1.186 382 N CA 0.115 53.245 53.050 0.134 0.000 0.978 382 N CB 0.645 39.134 38.487 0.003 0.000 1.184 382 N HN 0.747 nan 8.380 nan 0.000 0.487 383 F N -1.530 118.458 119.950 0.063 0.000 2.746 383 F HA 0.518 5.044 4.527 -0.002 0.000 0.311 383 F C -3.066 172.764 175.800 0.049 0.000 1.135 383 F CA -1.679 56.353 58.000 0.054 0.000 0.954 383 F CB 0.908 39.948 39.000 0.066 0.000 1.276 383 F HN 0.230 nan 8.300 nan 0.000 0.440 384 P HA 0.462 nan 4.420 nan 0.000 0.277 384 P C -1.225 176.139 177.300 0.107 0.000 1.240 384 P CA -0.365 62.762 63.100 0.045 0.000 0.798 384 P CB 2.420 34.138 31.700 0.030 0.000 0.979 385 V N 1.739 121.623 119.914 -0.049 0.000 2.760 385 V HA 0.382 4.501 4.120 -0.002 0.000 0.309 385 V C 0.011 175.947 176.094 -0.263 0.000 1.077 385 V CA -0.367 61.839 62.300 -0.156 0.000 0.910 385 V CB 2.284 33.852 31.823 -0.425 0.000 1.008 385 V HN 0.519 nan 8.190 nan 0.000 0.424 386 T N 5.635 120.073 114.554 -0.193 0.000 2.779 386 T HA 0.681 5.030 4.350 -0.002 0.000 0.280 386 T C -0.610 173.999 174.700 -0.153 0.000 0.987 386 T CA -0.127 61.884 62.100 -0.148 0.000 0.966 386 T CB 1.211 70.032 68.868 -0.078 0.000 0.933 386 T HN 0.575 nan 8.240 nan 0.000 0.442 387 I N 2.722 123.226 120.570 -0.111 0.000 2.608 387 I HA 0.593 4.762 4.170 -0.002 0.000 0.295 387 I C -1.242 174.868 176.117 -0.012 0.000 1.049 387 I CA -0.904 60.354 61.300 -0.069 0.000 1.063 387 I CB 1.601 39.595 38.000 -0.011 0.000 1.248 387 I HN 0.437 nan 8.210 nan 0.000 0.424 388 K N 7.804 128.170 120.400 -0.057 0.000 2.397 388 K HA 0.606 4.925 4.320 -0.002 0.000 0.253 388 K C -1.451 175.088 176.600 -0.101 0.000 0.932 388 K CA -0.530 55.737 56.287 -0.033 0.000 0.795 388 K CB 2.529 35.017 32.500 -0.019 0.000 1.159 388 K HN 0.474 nan 8.250 nan 0.000 0.424 389 I N 3.005 123.562 120.570 -0.020 0.000 2.410 389 I HA 0.261 4.430 4.170 -0.002 0.000 0.286 389 I C -0.581 175.605 176.117 0.114 0.000 1.009 389 I CA -1.190 60.105 61.300 -0.008 0.000 1.111 389 I CB 1.833 39.880 38.000 0.079 0.000 1.262 389 I HN 0.178 nan 8.210 nan 0.000 0.443 390 V N 7.281 127.223 119.914 0.047 0.000 2.439 390 V HA 0.416 4.535 4.120 -0.002 0.000 0.282 390 V C -0.649 175.498 176.094 0.089 0.000 1.039 390 V CA -0.438 61.868 62.300 0.010 0.000 0.913 390 V CB 1.003 32.778 31.823 -0.081 0.000 0.983 390 V HN 0.631 nan 8.190 nan 0.000 0.460 391 Y N 1.062 121.346 120.300 -0.026 0.000 2.609 391 Y HA 0.695 5.244 4.550 -0.001 0.000 0.342 391 Y C -0.671 175.227 175.900 -0.003 0.000 1.058 391 Y CA -1.887 56.203 58.100 -0.016 0.000 1.055 391 Y CB 1.180 39.648 38.460 0.014 0.000 1.292 391 Y HN 0.484 nan 8.280 nan 0.000 0.476 392 D N 1.652 122.134 120.400 0.136 0.000 2.317 392 D HA 0.169 4.808 4.640 -0.002 0.000 0.252 392 D C 0.289 176.701 176.300 0.185 0.000 1.174 392 D CA 0.005 54.073 54.000 0.112 0.000 0.866 392 D CB 1.456 42.351 40.800 0.160 0.000 1.127 392 D HN 0.743 nan 8.370 nan 0.000 0.467 393 K N 2.362 122.814 120.400 0.087 0.000 2.209 393 K HA -0.155 4.164 4.320 -0.002 0.000 0.204 393 K C 1.088 177.773 176.600 0.142 0.000 1.048 393 K CA 1.153 57.523 56.287 0.139 0.000 0.940 393 K CB 0.230 32.763 32.500 0.054 0.000 0.729 393 K HN 0.388 nan 8.250 nan 0.000 0.451 394 D N -0.206 120.265 120.400 0.119 0.000 2.214 394 D HA -0.079 4.560 4.640 -0.002 0.000 0.217 394 D C 1.811 178.172 176.300 0.102 0.000 0.973 394 D CA 1.398 55.457 54.000 0.098 0.000 0.880 394 D CB 0.058 40.907 40.800 0.082 0.000 1.031 394 D HN 0.078 nan 8.370 nan 0.000 0.468 395 S N -1.009 114.762 115.700 0.118 0.000 2.496 395 S HA 0.044 4.513 4.470 -0.002 0.000 0.224 395 S C 0.948 175.612 174.600 0.106 0.000 0.996 395 S CA 0.157 58.421 58.200 0.106 0.000 0.927 395 S CB 0.035 63.306 63.200 0.119 0.000 0.774 395 S HN 0.237 nan 8.310 nan 0.000 0.524 396 R N 0.279 120.864 120.500 0.141 0.000 3.922 396 R HA -0.164 4.175 4.340 -0.002 0.000 0.447 396 R C 0.158 176.534 176.300 0.125 0.000 1.035 396 R CA 1.567 57.754 56.100 0.144 0.000 1.289 396 R CB -2.502 27.842 30.300 0.073 0.000 1.906 396 R HN 0.888 nan 8.270 nan 0.000 0.540 397 R N 1.518 122.090 120.500 0.119 0.000 2.539 397 R HA 0.456 4.795 4.340 -0.002 0.000 0.275 397 R C 0.366 176.732 176.300 0.110 0.000 1.077 397 R CA -0.501 55.656 56.100 0.095 0.000 1.097 397 R CB 0.549 30.897 30.300 0.079 0.000 1.018 397 R HN 0.075 nan 8.270 nan 0.000 0.483 398 I N 3.930 124.559 120.570 0.099 0.000 2.618 398 I HA -0.106 4.064 4.170 -0.002 0.000 0.284 398 I C 1.072 177.211 176.117 0.037 0.000 1.146 398 I CA 0.141 61.508 61.300 0.113 0.000 1.425 398 I CB 0.665 38.750 38.000 0.141 0.000 1.383 398 I HN 0.672 nan 8.210 nan 0.000 0.562 399 L N 5.524 126.740 121.223 -0.013 0.000 2.537 399 L HA 0.425 4.764 4.340 -0.002 0.000 0.224 399 L C 0.934 177.734 176.870 -0.117 0.000 1.065 399 L CA 0.029 54.784 54.840 -0.142 0.000 0.860 399 L CB 0.083 41.970 42.059 -0.287 0.000 1.086 399 L HN 0.802 nan 8.230 nan 0.000 0.482 400 G N -0.502 108.260 108.800 -0.064 0.000 2.506 400 G HA2 0.680 4.639 3.960 -0.002 0.000 0.292 400 G HA3 0.680 4.639 3.960 -0.002 0.000 0.292 400 G C -2.187 172.653 174.900 -0.100 0.000 1.425 400 G CA 0.136 45.188 45.100 -0.079 0.000 0.788 400 G HN 0.048 nan 8.290 nan 0.000 0.490 401 A N -0.428 122.292 122.820 -0.166 0.000 2.589 401 A HA 0.860 5.179 4.320 -0.002 0.000 0.296 401 A C -1.053 176.380 177.584 -0.251 0.000 1.062 401 A CA -0.519 51.323 52.037 -0.324 0.000 0.686 401 A CB 1.815 20.354 19.000 -0.770 0.000 1.282 401 A HN 0.756 nan 8.150 nan 0.000 0.404 402 Q N 0.496 120.170 119.800 -0.209 0.000 2.389 402 Q HA 0.815 5.154 4.340 -0.002 0.000 0.277 402 Q C -1.193 174.781 176.000 -0.042 0.000 1.082 402 Q CA -0.382 55.387 55.803 -0.056 0.000 0.810 402 Q CB 2.841 31.617 28.738 0.064 0.000 1.374 402 Q HN 0.761 nan 8.270 nan 0.000 0.422 403 M N 1.045 120.671 119.600 0.043 0.000 2.433 403 M HA 0.838 5.317 4.480 -0.002 0.000 0.290 403 M C -1.656 174.664 176.300 0.033 0.000 1.173 403 M CA -0.751 54.554 55.300 0.008 0.000 0.905 403 M CB 2.594 35.205 32.600 0.019 0.000 1.692 403 M HN 0.740 nan 8.290 nan 0.000 0.462 404 A N 1.896 124.709 122.820 -0.011 0.000 2.488 404 A HA 1.023 5.342 4.320 -0.002 0.000 0.298 404 A C -1.543 176.045 177.584 0.006 0.000 1.044 404 A CA -0.353 51.674 52.037 -0.018 0.000 0.693 404 A CB 1.712 20.675 19.000 -0.062 0.000 1.272 404 A HN 1.109 nan 8.150 nan 0.000 0.402 405 A N 1.175 124.019 122.820 0.040 0.000 2.586 405 A HA 0.754 5.073 4.320 -0.002 0.000 0.290 405 A C -0.255 177.349 177.584 0.033 0.000 1.086 405 A CA -0.601 51.490 52.037 0.091 0.000 0.665 405 A CB 0.764 19.899 19.000 0.224 0.000 1.279 405 A HN 0.737 nan 8.150 nan 0.000 0.423 406 R N -0.070 120.428 120.500 -0.002 0.000 2.466 406 R HA 0.244 4.583 4.340 -0.002 0.000 0.279 406 R C -0.748 175.529 176.300 -0.038 0.000 0.976 406 R CA 0.181 56.239 56.100 -0.070 0.000 1.081 406 R CB 0.406 30.669 30.300 -0.060 0.000 1.215 406 R HN 0.574 nan 8.270 nan 0.000 0.546 407 E N 0.425 120.504 120.200 -0.201 0.000 2.293 407 E HA 0.071 4.420 4.350 -0.002 0.000 0.270 407 E C -1.339 175.069 176.600 -0.321 0.000 0.879 407 E CA -0.758 55.350 56.400 -0.486 0.000 0.756 407 E CB 1.651 30.433 29.700 -1.530 0.000 1.208 407 E HN -0.080 nan 8.360 nan 0.000 0.428 408 D N 2.104 122.271 120.400 -0.389 0.000 2.356 408 D HA 0.013 4.652 4.640 -0.002 0.000 0.272 408 D C 0.716 176.954 176.300 -0.102 0.000 1.337 408 D CA 0.217 54.013 54.000 -0.341 0.000 0.970 408 D CB 0.268 40.848 40.800 -0.366 0.000 1.092 408 D HN 0.237 nan 8.370 nan 0.000 0.516 409 V N 1.343 121.258 119.914 0.002 0.000 3.319 409 V HA 0.056 4.175 4.120 -0.002 0.000 0.317 409 V C 1.889 178.015 176.094 0.054 0.000 1.411 409 V CA 0.423 62.792 62.300 0.116 0.000 1.112 409 V CB -0.276 31.700 31.823 0.255 0.000 1.031 409 V HN 0.436 nan 8.190 nan 0.000 0.448 410 S N 0.938 116.625 115.700 -0.021 0.000 2.407 410 S HA -0.267 4.202 4.470 -0.002 0.000 0.235 410 S C 1.875 176.371 174.600 -0.173 0.000 1.036 410 S CA 1.982 60.137 58.200 -0.073 0.000 1.013 410 S CB -0.663 62.485 63.200 -0.086 0.000 0.820 410 S HN 0.486 nan 8.310 nan 0.000 0.476 411 M N 1.517 121.054 119.600 -0.105 0.000 2.267 411 M HA -0.000 4.479 4.480 -0.002 0.000 0.263 411 M C 2.406 178.635 176.300 -0.117 0.000 1.063 411 M CA 1.356 56.589 55.300 -0.111 0.000 1.090 411 M CB -2.064 30.560 32.600 0.039 0.000 1.392 411 M HN 0.606 nan 8.290 nan 0.000 0.422 412 G N -0.139 108.659 108.800 -0.003 0.000 2.443 412 G HA2 -0.175 3.784 3.960 -0.002 0.000 0.219 412 G HA3 -0.175 3.784 3.960 -0.002 0.000 0.219 412 G C 1.487 176.491 174.900 0.174 0.000 1.131 412 G CA 0.268 45.437 45.100 0.115 0.000 0.775 412 G HN 0.400 nan 8.290 nan 0.000 0.547 413 I N 0.434 121.030 120.570 0.043 0.000 2.614 413 I HA -0.040 4.129 4.170 -0.002 0.000 0.258 413 I C 2.287 178.482 176.117 0.130 0.000 1.189 413 I CA 0.556 61.937 61.300 0.135 0.000 1.462 413 I CB -0.153 37.841 38.000 -0.009 0.000 1.092 413 I HN 0.165 nan 8.210 nan 0.000 0.442 414 H N -0.529 118.614 119.070 0.122 0.000 2.387 414 H HA -0.178 4.377 4.556 -0.002 0.000 0.299 414 H C 2.149 177.500 175.328 0.038 0.000 1.090 414 H CA 1.834 57.920 56.048 0.064 0.000 1.332 414 H CB -0.640 29.140 29.762 0.029 0.000 1.386 414 H HN 0.379 nan 8.280 nan 0.000 0.516 415 M N 0.061 119.718 119.600 0.096 0.000 2.080 415 M HA -0.185 4.294 4.480 -0.002 0.000 0.260 415 M C 1.690 177.904 176.300 -0.144 0.000 1.068 415 M CA 1.723 56.966 55.300 -0.094 0.000 1.109 415 M CB -0.220 32.209 32.600 -0.286 0.000 1.342 415 M HN 0.061 nan 8.290 nan 0.000 0.405 416 F N -0.452 119.528 119.950 0.051 0.000 2.186 416 F HA -0.165 4.361 4.527 -0.001 0.000 0.299 416 F C 2.976 178.796 175.800 0.033 0.000 1.090 416 F CA 1.519 59.541 58.000 0.037 0.000 1.307 416 F CB -0.882 38.137 39.000 0.031 0.000 1.019 416 F HN 0.270 nan 8.300 nan 0.000 0.489 417 S N 0.516 116.347 115.700 0.220 0.000 2.356 417 S HA -0.202 4.267 4.470 -0.002 0.000 0.223 417 S C 2.091 176.748 174.600 0.096 0.000 1.032 417 S CA 1.265 59.548 58.200 0.138 0.000 1.005 417 S CB -0.540 62.743 63.200 0.138 0.000 0.867 417 S HN 0.293 nan 8.310 nan 0.000 0.449 418 L N 1.750 123.020 121.223 0.079 0.000 2.093 418 L HA 0.180 4.519 4.340 -0.002 0.000 0.208 418 L C 2.485 179.376 176.870 0.035 0.000 1.085 418 L CA 1.968 56.835 54.840 0.044 0.000 0.755 418 L CB -1.175 40.898 42.059 0.023 0.000 0.904 418 L HN 0.340 nan 8.230 nan 0.000 0.435 419 A N -0.199 122.638 122.820 0.028 0.000 1.902 419 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 419 A C 2.249 179.867 177.584 0.057 0.000 1.181 419 A CA 2.118 54.170 52.037 0.026 0.000 0.623 419 A CB -0.860 18.146 19.000 0.010 0.000 0.818 419 A HN 0.516 nan 8.150 nan 0.000 0.443 420 I N -0.648 119.970 120.570 0.079 0.000 2.315 420 I HA -0.278 3.891 4.170 -0.002 0.000 0.248 420 I C 2.770 178.920 176.117 0.054 0.000 1.117 420 I CA 1.652 62.989 61.300 0.062 0.000 1.404 420 I CB -0.350 37.681 38.000 0.051 0.000 1.071 420 I HN 0.543 nan 8.210 nan 0.000 0.419 421 Q N 1.074 120.909 119.800 0.058 0.000 2.084 421 Q HA -0.223 4.116 4.340 -0.002 0.000 0.202 421 Q C 1.591 177.629 176.000 0.063 0.000 0.978 421 Q CA 1.459 57.300 55.803 0.064 0.000 0.844 421 Q CB 0.124 28.897 28.738 0.059 0.000 0.898 421 Q HN 0.394 nan 8.270 nan 0.000 0.426 422 E N -0.616 119.613 120.200 0.049 0.000 2.502 422 E HA 0.058 4.407 4.350 -0.002 0.000 0.194 422 E C 0.739 177.365 176.600 0.043 0.000 1.062 422 E CA 0.701 57.125 56.400 0.041 0.000 0.867 422 E CB 0.314 30.030 29.700 0.026 0.000 0.888 422 E HN 0.589 nan 8.360 nan 0.000 0.510 423 G N 1.497 110.328 108.800 0.052 0.000 2.249 423 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.273 423 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.273 423 G C 0.467 175.394 174.900 0.045 0.000 1.036 423 G CA 0.435 45.568 45.100 0.054 0.000 0.824 423 G HN 0.185 nan 8.290 nan 0.000 0.504 424 V N 1.311 121.248 119.914 0.038 0.000 2.655 424 V HA 0.444 4.563 4.120 -0.002 0.000 0.300 424 V C 1.470 177.584 176.094 0.034 0.000 1.044 424 V CA 0.525 62.842 62.300 0.027 0.000 1.095 424 V CB 0.940 32.771 31.823 0.013 0.000 0.952 424 V HN 0.782 nan 8.190 nan 0.000 0.485 425 T N 2.009 116.576 114.554 0.021 0.000 2.874 425 T HA 0.355 4.704 4.350 -0.002 0.000 0.281 425 T C 1.030 175.722 174.700 -0.013 0.000 0.994 425 T CA -0.469 61.641 62.100 0.017 0.000 1.015 425 T CB 1.122 69.996 68.868 0.010 0.000 1.028 425 T HN 0.377 nan 8.240 nan 0.000 0.523 426 I N 0.738 121.273 120.570 -0.058 0.000 2.286 426 I HA -0.042 4.127 4.170 -0.002 0.000 0.248 426 I C 2.110 178.154 176.117 -0.122 0.000 1.115 426 I CA 1.557 62.768 61.300 -0.149 0.000 1.392 426 I CB -0.700 37.021 38.000 -0.464 0.000 1.065 426 I HN 0.764 nan 8.210 nan 0.000 0.418 427 E N 0.430 120.573 120.200 -0.095 0.000 2.047 427 E HA -0.236 4.113 4.350 -0.002 0.000 0.191 427 E C 2.221 178.793 176.600 -0.047 0.000 0.987 427 E CA 1.368 57.728 56.400 -0.068 0.000 0.799 427 E CB -0.339 29.334 29.700 -0.045 0.000 0.752 427 E HN 0.434 nan 8.360 nan 0.000 0.449 428 K N 0.342 120.721 120.400 -0.035 0.000 2.097 428 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 428 K C 2.071 178.649 176.600 -0.036 0.000 1.050 428 K CA 0.612 56.882 56.287 -0.028 0.000 0.938 428 K CB -0.102 32.388 32.500 -0.017 0.000 0.718 428 K HN 0.132 nan 8.250 nan 0.000 0.442 429 L N 0.583 121.785 121.223 -0.035 0.000 2.046 429 L HA -0.164 4.175 4.340 -0.002 0.000 0.208 429 L C 2.278 179.120 176.870 -0.047 0.000 1.077 429 L CA 1.590 56.407 54.840 -0.039 0.000 0.747 429 L CB -0.528 41.528 42.059 -0.005 0.000 0.896 429 L HN 0.287 nan 8.230 nan 0.000 0.432 430 A N -0.355 122.436 122.820 -0.047 0.000 2.024 430 A HA -0.184 4.135 4.320 -0.002 0.000 0.220 430 A C 1.947 179.495 177.584 -0.061 0.000 1.164 430 A CA 1.435 53.441 52.037 -0.053 0.000 0.643 430 A CB -0.467 18.498 19.000 -0.057 0.000 0.806 430 A HN 0.546 nan 8.150 nan 0.000 0.451 431 L N -0.421 120.769 121.223 -0.055 0.000 2.667 431 L HA 0.085 4.424 4.340 -0.002 0.000 0.232 431 L C 0.265 177.101 176.870 -0.057 0.000 1.138 431 L CA -0.386 54.421 54.840 -0.056 0.000 0.921 431 L CB -0.028 42.005 42.059 -0.043 0.000 1.180 431 L HN 0.085 nan 8.230 nan 0.000 0.487 432 T N 0.358 114.875 114.554 -0.062 0.000 2.946 432 T HA -0.093 4.256 4.350 -0.002 0.000 0.311 432 T C 0.219 174.883 174.700 -0.061 0.000 1.063 432 T CA 0.108 62.171 62.100 -0.062 0.000 1.139 432 T CB 0.621 69.440 68.868 -0.081 0.000 0.994 432 T HN 0.079 nan 8.240 nan 0.000 0.547 433 D N 3.358 123.735 120.400 -0.039 0.000 2.398 433 D HA 0.041 4.680 4.640 -0.002 0.000 0.250 433 D C -0.351 175.947 176.300 -0.003 0.000 1.287 433 D CA -0.356 53.633 54.000 -0.019 0.000 0.992 433 D CB -0.283 40.519 40.800 0.004 0.000 1.071 433 D HN 0.177 nan 8.370 nan 0.000 0.514 434 I N 5.742 126.288 120.570 -0.040 0.000 2.297 434 I HA 0.181 4.350 4.170 -0.002 0.000 0.291 434 I C 0.553 176.637 176.117 -0.056 0.000 1.033 434 I CA -0.980 60.279 61.300 -0.068 0.000 1.253 434 I CB -0.474 37.427 38.000 -0.164 0.000 1.396 434 I HN 0.267 nan 8.210 nan 0.000 0.476 435 F N 7.085 127.046 119.950 0.019 0.000 2.532 435 F HA 0.457 4.984 4.527 -0.002 0.000 0.323 435 F C -0.797 175.091 175.800 0.147 0.000 1.234 435 F CA -0.500 57.538 58.000 0.064 0.000 1.323 435 F CB 0.303 39.334 39.000 0.052 0.000 1.183 435 F HN 0.302 nan 8.300 nan 0.000 0.589 436 F N 3.650 123.580 119.950 -0.032 0.000 2.561 436 F HA 0.715 5.241 4.527 -0.002 0.000 0.313 436 F C -2.237 173.680 175.800 0.195 0.000 1.126 436 F CA -1.742 56.190 58.000 -0.114 0.000 0.918 436 F CB 1.668 40.617 39.000 -0.084 0.000 1.199 436 F HN 0.717 nan 8.300 nan 0.000 0.444 437 L N 9.651 130.500 121.223 -0.624 0.000 2.580 437 L HA 0.527 4.866 4.340 -0.002 0.000 0.266 437 L C -2.046 174.560 176.870 -0.439 0.000 0.955 437 L CA -1.470 53.014 54.840 -0.593 0.000 0.886 437 L CB 2.225 44.205 42.059 -0.131 0.000 1.263 437 L HN 0.372 nan 8.230 nan 0.000 0.406 438 P HA -0.239 nan 4.420 nan 0.000 0.217 438 P C 0.879 178.203 177.300 0.039 0.000 1.148 438 P CA 1.709 64.830 63.100 0.035 0.000 0.834 438 P CB -0.132 31.698 31.700 0.216 0.000 0.783 439 H N -2.241 116.722 119.070 -0.179 0.000 2.495 439 H HA 0.065 4.620 4.556 -0.002 0.000 0.287 439 H C 1.925 177.274 175.328 0.034 0.000 1.033 439 H CA 0.666 56.619 56.048 -0.159 0.000 1.307 439 H CB -0.361 29.174 29.762 -0.379 0.000 1.401 439 H HN 0.288 nan 8.280 nan 0.000 0.555 440 F N 0.764 120.836 119.950 0.203 0.000 2.514 440 F HA 0.054 4.580 4.527 -0.002 0.000 0.281 440 F C 0.760 176.600 175.800 0.066 0.000 1.060 440 F CA -0.513 57.588 58.000 0.168 0.000 1.397 440 F CB 0.548 39.722 39.000 0.290 0.000 1.129 440 F HN 0.188 nan 8.300 nan 0.000 0.620 441 N N -0.427 118.399 118.700 0.209 0.000 3.344 441 N HA 0.297 5.036 4.740 -0.002 0.000 0.296 441 N C -1.662 173.950 175.510 0.170 0.000 1.571 441 N CA -1.059 52.032 53.050 0.070 0.000 0.844 441 N CB 0.988 39.412 38.487 -0.106 0.000 1.718 441 N HN -0.192 nan 8.380 nan 0.000 0.589 442 K N -0.922 119.516 120.400 0.064 0.000 2.166 442 K HA 0.458 4.777 4.320 -0.002 0.000 0.245 442 K C -1.936 174.581 176.600 -0.138 0.000 0.967 442 K CA -1.861 54.449 56.287 0.038 0.000 0.863 442 K CB 1.457 33.940 32.500 -0.028 0.000 1.107 442 K HN 0.259 nan 8.250 nan 0.000 0.436 443 P HA -0.142 nan 4.420 nan 0.000 0.215 443 P C -0.345 176.672 177.300 -0.471 0.000 1.157 443 P CA 1.279 63.910 63.100 -0.782 0.000 0.863 443 P CB 0.161 31.352 31.700 -0.848 0.000 0.787 444 Y N 0.293 120.435 120.300 -0.262 0.000 2.817 444 Y HA 0.152 4.701 4.550 -0.002 0.000 0.339 444 Y C 0.877 176.672 175.900 -0.175 0.000 1.281 444 Y CA -1.324 56.660 58.100 -0.193 0.000 1.564 444 Y CB -1.569 36.801 38.460 -0.151 0.000 1.628 444 Y HN 0.010 nan 8.280 nan 0.000 0.489 445 N N -1.175 117.435 118.700 -0.149 0.000 2.340 445 N HA -0.130 4.609 4.740 -0.002 0.000 0.236 445 N C 0.800 176.204 175.510 -0.177 0.000 1.296 445 N CA -0.202 52.708 53.050 -0.233 0.000 0.896 445 N CB 0.345 38.599 38.487 -0.387 0.000 1.127 445 N HN 0.438 nan 8.380 nan 0.000 0.442 446 Y N -1.532 118.790 120.300 0.037 0.000 2.421 446 Y HA 0.115 4.664 4.550 -0.002 0.000 0.292 446 Y C 1.590 177.505 175.900 0.025 0.000 1.136 446 Y CA 0.404 58.548 58.100 0.075 0.000 1.255 446 Y CB -0.629 37.980 38.460 0.249 0.000 0.991 446 Y HN 0.476 nan 8.280 nan 0.000 0.552 447 I N 0.443 121.065 120.570 0.087 0.000 2.202 447 I HA -0.236 3.933 4.170 -0.002 0.000 0.242 447 I C 2.208 178.363 176.117 0.063 0.000 1.091 447 I CA 1.815 63.237 61.300 0.203 0.000 1.368 447 I CB -0.528 37.546 38.000 0.122 0.000 1.058 447 I HN 0.238 nan 8.210 nan 0.000 0.410 448 T N 0.705 115.220 114.554 -0.065 0.000 2.777 448 T HA -0.119 4.230 4.350 -0.002 0.000 0.266 448 T C 1.960 176.592 174.700 -0.112 0.000 1.040 448 T CA 1.146 63.189 62.100 -0.095 0.000 1.141 448 T CB -0.055 68.722 68.868 -0.152 0.000 0.868 448 T HN 0.119 nan 8.240 nan 0.000 0.444 449 M N 1.231 120.710 119.600 -0.202 0.000 2.086 449 M HA 0.055 4.534 4.480 -0.002 0.000 0.261 449 M C 2.831 178.917 176.300 -0.356 0.000 1.067 449 M CA 1.408 56.460 55.300 -0.413 0.000 1.116 449 M CB -1.551 30.444 32.600 -1.009 0.000 1.348 449 M HN 0.304 nan 8.290 nan 0.000 0.407 450 A N 0.199 122.891 122.820 -0.214 0.000 1.877 450 A HA -0.036 4.283 4.320 -0.002 0.000 0.216 450 A C 2.445 180.037 177.584 0.013 0.000 1.186 450 A CA 2.352 54.392 52.037 0.006 0.000 0.620 450 A CB -1.025 18.062 19.000 0.145 0.000 0.822 450 A HN 0.482 nan 8.150 nan 0.000 0.443 451 A N -0.255 122.570 122.820 0.009 0.000 1.865 451 A HA -0.087 4.232 4.320 -0.002 0.000 0.217 451 A C 2.163 179.713 177.584 -0.056 0.000 1.191 451 A CA 1.571 53.599 52.037 -0.015 0.000 0.623 451 A CB -0.726 18.273 19.000 -0.001 0.000 0.826 451 A HN 0.475 nan 8.150 nan 0.000 0.444 452 L N -0.593 120.596 121.223 -0.056 0.000 2.187 452 L HA -0.150 4.189 4.340 -0.002 0.000 0.213 452 L C 2.496 179.346 176.870 -0.034 0.000 1.100 452 L CA 0.911 55.722 54.840 -0.048 0.000 0.765 452 L CB -0.488 41.547 42.059 -0.039 0.000 0.904 452 L HN 0.521 nan 8.230 nan 0.000 0.437 453 G N -0.436 108.349 108.800 -0.025 0.000 2.848 453 G HA2 0.149 4.108 3.960 -0.002 0.000 0.208 453 G HA3 0.149 4.108 3.960 -0.002 0.000 0.208 453 G C 0.748 175.674 174.900 0.042 0.000 1.152 453 G CA 0.267 45.380 45.100 0.022 0.000 0.789 453 G HN 0.363 nan 8.290 nan 0.000 0.531 454 A N 0.152 122.968 122.820 -0.007 0.000 2.561 454 A HA 0.331 4.650 4.320 -0.002 0.000 0.251 454 A C 1.352 178.977 177.584 0.068 0.000 1.062 454 A CA 0.387 52.417 52.037 -0.012 0.000 0.761 454 A CB 0.402 19.221 19.000 -0.301 0.000 0.986 454 A HN 0.215 nan 8.150 nan 0.000 0.510 455 K N 1.080 121.581 120.400 0.167 0.000 2.242 455 K HA 0.093 4.412 4.320 -0.002 0.000 0.200 455 K C -0.016 176.675 176.600 0.151 0.000 1.050 455 K CA 0.988 57.353 56.287 0.131 0.000 0.981 455 K CB 0.181 32.748 32.500 0.112 0.000 0.795 455 K HN 0.801 nan 8.250 nan 0.000 0.477 456 D N 0.000 120.557 120.400 0.261 0.000 6.856 456 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 456 D CA 0.000 54.136 54.000 0.227 0.000 0.868 456 D CB 0.000 40.896 40.800 0.159 0.000 0.688 456 D HN 0.000 nan 8.370 nan 0.000 0.683